pax_global_header00006660000000000000000000000064145203353230014512gustar00rootroot0000000000000052 comment=a09a6b3f588fbf62c081ace876c71f28c061eaae pycifrw-4.4.6/000077500000000000000000000000001452033532300132105ustar00rootroot00000000000000pycifrw-4.4.6/.gitignore000066400000000000000000000002751452033532300152040ustar00rootroot00000000000000*.pyc *.g *.html *~ # generated Python sources /src/CifFile.py /src/StarFile.py /src/YappsStarParser_*.py /src/TypeContentsParser.py # build directories /PyCifRW.egg-info/ /build/ /dist/ pycifrw-4.4.6/.hgignore000066400000000000000000000004231452033532300150120ustar00rootroot00000000000000(^|/)CVS($|/) (^|/)\.hg($|/) (^|/)build($|/) (^|/)dist($|/) (^|/)tests/IUCR-archive($|/) (^|/)tests/IUCR-archive($|/) (^|/)documentation.html.LyXconv($|/) (^|/)ply-3.4/example($|/) (^|/)ply-3.4/test($|/) (^|/)*egg-info($|/) glob:**.pyc glob:**.class glob:**.g pycifrw/*.html pycifrw-4.4.6/BUILDING000066400000000000000000000012501452033532300143260ustar00rootroot00000000000000Release procedure for PyCIFRW ============================= After code changes are complete: 1. Edit all relevant text files in top-level directory - in particular setup.py for version number. 2. Build source release: python setup.py sdist 3. Build binary wheel release for Linux: python setup.py bdist_wheel 4. Audit wheel for manylinux1 conformance: python3 check_manylinux_package.py show (uses auditwheel package from pip) 5. For each of Python 2,3 and source,wheel conduct testing procedure outlined in TESTING file. 6. When testing is complete, assign a git tag (remember to push the tag to the repo with git push origin ) pycifrw-4.4.6/CONTRIBUTORS000066400000000000000000000003031452033532300150640ustar00rootroot00000000000000Contributors to PyCIFRW ======================= James Hester (initiator and maintainer) Pavol Juhas (bug fixes, cleanups and Python3) CJ Wright (conda integration) Boris Dusek (bug fixes) pycifrw-4.4.6/FILES000066400000000000000000000024211452033532300137740ustar00rootroot00000000000000Files ----- The following are some of the key files included in PyCIFRW: Original files: CifFile_module.py Defines the CifFile and CifDic classes CifFile_module.nw Noweb file from which CifFile_module.py is obtained CifFile.html Programming notes for CifFile derived also from CifFile_module.nw StarFile.py Defines the StarFile module on which CifFiles are built StarFile.nw Noweb file from which StarFile.py is obtained StarFile.html Programming notes for StarFile.py also derived from StarFile.nw YappsStarParser_n_n.py Cif parser for grammar n_n automatically generated by Yapps3 YappsStarParser.html Programming notes for the grammar YappsStarParser.nw Literate format grammar with notes from which grammars are generated. Makefile How to derive .html, .py and .g files from .nw files StarScan.so Compiled Python extension module for rapid input drel/ Routines for processing dREL methods Files derived from other programs: yapps3_compiled_rt.py Yapps3 runtime support (modified part of the Yapps3 distribution) pycifrw-4.4.6/INSTALLATION000066400000000000000000000030441452033532300150350ustar00rootroot00000000000000Installation instructions for PyCifRW v 4 ----------------------------------------- PyCifRW may be installed using Conda, Python pip, or directly from source. Using Conda ----------- If you don't have conda install from either Anaconda: https://docs.continuum.io/anaconda/install or miniconda: https://conda.io/docs/install/quick.html Then, conda install pycifrw -c conda-forge Now skip to the "Checking the installation" section at the end of this document. Prerequisites for installation from pip or source ------------------------------------------------- Python 2.7 or greater must already be installed. Self-installing packages for Python (Windows and Mac) are available from www.python.org. All Linux distributions come with Python included in the base setup. Use of the optional dREL functionality requires installation of PLY (Python Lex Yacc): pip install ply and numpy pip install numpy Installation ------------ (All operating systems) The latest version can be obtained from the Python Package Index: pip install pycifrw (From source) 1. Download and unpack the source distribution file PyCifRW-4.3.tar.gz 2. In directory PyCifRW-4.3, execute the command python setup.py install In Windows this can be accomplished by double-clicking the setup.py icon. Note that commented source code (.nw files) are available only in the .tar.gz file. Checking the installation ------------------------- Start an interactive python interpreter. Type "import CifFile". If this command is successful, installation is complete. pycifrw-4.4.6/LICENSE000066400000000000000000000045641452033532300142260ustar00rootroot00000000000000 PYCIFRW License Agreement (Python License, Version 2) ----------------------------------------------------- 1. This LICENSE AGREEMENT is between the Australian Nuclear Science and Technology Organisation ("ANSTO"), and the Individual or Organization ("Licensee") accessing and otherwise using this software ("PyCIFRW") in source or binary form and its associated documentation. 2. Subject to the terms and conditions of this License Agreement, ANSTO hereby grants Licensee a nonexclusive, royalty-free, world-wide license to reproduce, analyze, test, perform and/or display publicly, prepare derivative works, distribute, and otherwise use PyCIFRW alone or in any derivative version, provided, however, that this License Agreement and ANSTO's notice of copyright, i.e., "Copyright (c) 2001-2014 ANSTO; All Rights Reserved" are retained in PyCIFRW alone or in any derivative version prepared by Licensee. 3. In the event Licensee prepares a derivative work that is based on or incorporates PyCIFRW or any part thereof, and wants to make the derivative work available to others as provided herein, then Licensee hereby agrees to include in any such work a brief summary of the changes made to PyCIFRW. 4. ANSTO is making PyCIFRW available to Licensee on an "AS IS" basis. ANSTO MAKES NO REPRESENTATIONS OR WARRANTIES, EXPRESS OR IMPLIED. BY WAY OF EXAMPLE, BUT NOT LIMITATION, ANSTO MAKES NO AND DISCLAIMS ANY REPRESENTATION OR WARRANTY OF MERCHANTABILITY OR FITNESS FOR ANY PARTICULAR PURPOSE OR THAT THE USE OF PYCIFRW WILL NOT INFRINGE ANY THIRD PARTY RIGHTS. 5. ANSTO SHALL NOT BE LIABLE TO LICENSEE OR ANY OTHER USERS OF PYCIFRW FOR ANY INCIDENTAL, SPECIAL, OR CONSEQUENTIAL DAMAGES OR LOSS AS A RESULT OF MODIFYING, DISTRIBUTING, OR OTHERWISE USING PYCIFRW, OR ANY DERIVATIVE THEREOF, EVEN IF ADVISED OF THE POSSIBILITY THEREOF. 6. This License Agreement will automatically terminate upon a material breach of its terms and conditions. 7. Nothing in this License Agreement shall be deemed to create any relationship of agency, partnership, or joint venture between ANSTO and Licensee. This License Agreement does not grant permission to use ANSTO trademarks or trade name in a trademark sense to endorse or promote products or services of Licensee, or any third party. 8. By copying, installing or otherwise using PyCIFRW, Licensee agrees to be bound by the terms and conditions of this License Agreement. pycifrw-4.4.6/MANIFEST.in000066400000000000000000000007251452033532300147520ustar00rootroot00000000000000recursive-include src *.nw include LICENSE include INSTALLATION include TESTING include BUILDING include CONTRIBUTORS include src/*.html include TestPyCIFRW.py include TestDrel.py include RELEASENOTES include README.md include src/Programs/*.py include src/Programs/*.cif include src/Programs/*.html include src/Programs/README include src/Programs/Web.README include src/Changelog include src/Makefile include src/lib/* include docs/*.html include docs/CifFile/*.html pycifrw-4.4.6/Makefile000066400000000000000000000007551452033532300146570ustar00rootroot00000000000000#binary_sources = src2/lib/lex.yy.c src2/lib/star_scanner.h src2/lib/py_star_scan.c \ # src3/lib/lex.yy.c src3/lib/star_scanner.h src3/lib/py_star_scan.c all: package documentation # package: lib setup.py sources drel python setup.py sdist python3 setup.py sdist python setup.py bdist_wheel python3 setup.py bdist_wheel # documentation: $(MAKE) -C docs # sources: $(MAKE) -C src # drel: $(MAKE) -C src/drel # lib: $(MAKE) -C src/lib # clean: $(MAKE) -C src/lib clean pycifrw-4.4.6/README.md000066400000000000000000000061641452033532300144760ustar00rootroot00000000000000PyCIFRW Readme -------------- Introduction ------------ PyCIFRW provides support for reading and writing CIF (Crystallographic Information Format) files using Python. It was developed at the Australian National Beamline Facility (ANBF), run by the Australian Synchrotron Research Program (ASRP), as part of a larger project to provide CIF input/output capabilities for data collection. It is now (Nov 2022) maintained and developed within the Australian Nuclear Science and Technology Organisation (ANSTO). Conformance ----------- The specifications found in Vol G of the International Tables for Crystallography were used as a reference for CIF 1.0/1.1 syntax. http://dx.doi.org/10.1107/S1600576715021871 was used as the CIF 2.0 reference. PyCifRW has been tested on the IUCr sample CIF1.1 trip files located at http://www.iucr.org/iucr-top/cif/developers/trip and fails or successfully reads as it is supposed to (note that `ciftest5` contains characters now forbidden in CIFs). Supported Platforms ------------------- PyCIFRW is written entirely in Python, and so should run wherever Python runs. Any failures on Mac, Windows or Linux should be communicated to the author, either through the Github issues tracker (http://github.com/jamesrhester/pycifrw/issues) or email. The source code of a C extension module is also included in the distribution. This module accelerates CIF file reading. From time to time system-dependent installation packages are generated containing precompiled versions of this module. Installation ------------ See file [INSTALLATION](https://github.com/jamesrhester/pycifrw/blob/development/INSTALLATION). License ---------- PyCIFRW is made available using the Python 2.0 license. The full text is [here](https://github.com/jamesrhester/pycifrw/blob/development/LICENSE) Use --- See the various files in the docs directory for details of the interface. Essentially, CIF files look like python dictionaries, with each entry in the dictionary corresponding to a data block. The blocks themselves are also dictionaries, with each data name being a single entry in the dictionary, so for example, `cf['si_std']['_diffrn_meas_wavelength']` will return the value of `_diffrn_meas_wavelength` in the data block named `si_std` of the Cif file object `cf`. Example ------- To read in a CIF: from CifFile import ReadCif cf = ReadCif('jun_01_2.cif') to access information in a CIF wav = cf['si_std']['_diffrn_meas_wavelength'] to set a value cf['si_std']['_diffrn_meas_wavelength'] = 1.54 Example programs ---------------- The file 'TestPyCIFRW.py' in the source distribution contains around 170 tests of PyCIFRW functionality and is a good source of examples for using both simple and advanced PyCIFRW interfaces. The "Programs" directory in the source distribution contains simple example programs. Of interest are `validate_cif.py` which validates a data files against data dictionaries (execute this file at a terminal prompt without arguments for a help message) and `output_asciidoc.py` which will convert a DDLm dictionary into an asciidoc document that can then be converted to HTML or other presentation formats. pycifrw-4.4.6/RELEASENOTES000066400000000000000000000125461452033532300150340ustar00rootroot00000000000000Release Notes for PyCIFRW-4.4.5 =============================== 4.4.5 is a bugfix release. Cumulative list since 4.4: * Fix re expression test failure in Python 3.11 * Fix validate_cif.py for Python 3 * Fix DDL1 dictionary validation for loop members * Further improve path handling on Windows * Fix absolute paths in Windows * Add missing header for Macs * Long integers are a valid type in Python 2 * Parsing CIF2 tables failed due to the Python 3.7 StopIteration changes * Improve Cif dictionary -> asciidoc generation demonstration tool Release Notes for PyCIFRW-4.4 ============================= The ValidCifFile class has been deprecated and will be removed in the next release. Changes since 4.3 ================= * Fixed Windows BOM handling * Work-around for Python 2.7 bug triggered on import (Pavol Juhas) * Nested save frames no longer accepted when reading non-STAR formats * CifFile.py filename changed to Ciffile_module.py to avoid class-name ambiguity * Many Python 3 fixes and improvements (Pavol Juhas) * `permissive` option added to CIF input to try latin1 encoding as a fallback * Bug fixes: - datanames in blocks that have been read in from a file can once again have their values changed - AddToLoop did not replace looped datanames correctly Changes since 4.2 ================= * Fixed bugs in fast merging * Improved DDLm import behaviour * Improved templating of semicolon-delimited strings * Added non-standard hash functions to dREL * Adjusted DDLm CIF dictionary usage to conform to recent changes * first_block() returns a single block from the file, not necessarily the first one in the file, or the first one added to the CifFile object. * All strings returned by methods are of type unicode. * Single source for Python2 and Python3 Changes since 4.1.1 =================== * Up to two orders of magnitude improvement in reading speed for large files (several Mb). Note that PyCIFRW reads the entire file into memory, so you must have sufficient RAM. * Continuous bugfixes and improvements to dREL system - Allow multiple dREL methods per definition - Detect and handle recursion in dREL methods * Understands DDLm use of _import.get to merge dictionaries * Experimental DDLm attributes for category construction * Fixed bug in embedded triple-quoted string interpretation * Output block order defaults to input block order Incompatible changes (since 3.0 series, unchanged since 4.1) ============================================================ * Function "validate" has been renamed to Validate for consistency * Nested loops (only allowed in STAR files) are no longer supported * Merging of datablocks in 'overlay' mode has been removed. This is relevant only for dictionary merging. * The package now installs in a separate Python site-packages directory. called 'CifFile'. It should thus be imported using 'import CifFile' or 'from CifFile import CifFile'. This may differ from earlier versions. * A single-item loop can no longer be created using the form cf['_dataname'] = [1,2,3,4] To get the old behaviour, create the CifBlock with 'compat_mode = True'. * The line folding protocol is always used when writing CIF files. This is only invoked if you have lines longer than 2048 characters (or your specified maximum length). * The text prefix protocol introduced in CIF2.0 is always used when writing. This is only invoked if a string contains the character sequence '\n;' * The text prefix protocol and line folding protocol are detected and transparently removed from text values when reading. Python 3 notes ============== In moving to unified Python2/3 source for version 4.3, all strings returned by CifFile and StarFile methods are of type unicode in Python 2. Please create an issue on Bitbucket if this causes breakage in your software. * The semantics of key(), items() and values() have not changed for CifFile and CifBlock objects, despite the Python 3 dictionary semantics requiring them to be iterators rather than lists. * In the original Python 2 version, the top-level `CifFile` module imported everything from the `CifFile.py` and `StarFile.py` modules. This meant that it was sufficient for your code to include `from CifFile import x`, where x is anything defined in CifFile.py or StarFile.py. This has been replicated in Python 3 by explicitly importing those classes and functions in CifFile_module.py and StarFile.py required for the tests to succeed. If your code uses a function not included in the tests (note that all classes and therefore their methods are included) you will need to refer to it as `CifFile.CifFile_module.x` (for a function named `x` in `CifFile_module.py`). * Python 3 conversion relied heavily on getting the 170 unit tests to complete successfully. These tests cover about 80% of the code. If your code happens to trigger errors in the remaining code, please create an issue. The code that is not covered well is generally DDL1/2 validation code or unusual error conditions. Deprecated methods ================== * AddCifItem. This unnecessarily convoluted and mind-bending way of adding a whole loop all at once in a single tuple has been deprecated. Just assign dataname values using the usual square brackets and then call CreateLoop with the datanames that belong in a single loop. * AddToLoop. Assign individual values and then call AddLoopName for each * ValidCifFile (whole class). This appears to be unused. pycifrw-4.4.6/TESTING000066400000000000000000000014451452033532300142540ustar00rootroot00000000000000Testing procedure for PyCIFRW ============================= In Python2 and Python3 virtual environments (create with virtualenv -p python<2,3> test-environment, activate with source local/bin/activate (Python2) or source bin/activate (Python3)): 0. pip install ply; pip install numpy 1. pip install 2. tar -xf 3. cd PyCifRW- 4. ln -s /tests . 5. ln -s /dictionaries . 4. python TestPyCIFRW Additional tests run during development 1. Edit out/in '__unicode_literals__' from TestPyCIFRW.py for Python2 2. in the tests directory, 'python runtests.py' 3. in the unicode-tests directory, 'python runtests.py' Note that the tests and dictionaries directories are not currently bundled. If you would like these, please let me know. pycifrw-4.4.6/TestDrel.py000066400000000000000000000722721452033532300153220ustar00rootroot00000000000000# Test suite for the dRel parser # # Testing of the PyCif module using the PyUnit framework # # To maximize python3/python2 compatibility from __future__ import print_function from __future__ import unicode_literals from __future__ import division from __future__ import absolute_import import unittest import CifFile from CifFile import StarFile,StarList import numpy from CifFile.drel import drel_lex,drel_ast_yacc,py_from_ast,drel_runtime from copy import copy class dRELRuntimeTestCase(unittest.TestCase): def setUp(self): pass def testListAppend(self): a = [[1,2],[3,4]] b = drel_runtime.aug_append(a,1) c = drel_runtime.aug_append(a,[3]) d = drel_runtime.aug_append(a,[[4,5,6]]) self.failUnless(b == [[1,2],[3,4],1]) self.failUnless(c == [[1,2],[3,4],[3]]) self.failUnless(d == [[1,2],[3,4],[[4,5,6]]]) def testListAdd(self): a = [[1,2],[3,4]] aa = 5 b = drel_runtime.aug_add(a,1) c = drel_runtime.aug_add(a,[[1,2],[7,6]]) d = drel_runtime.aug_add(5,2) self.failUnless((c == numpy.array([[2,4],[10,10]])).all()) self.failUnless((b == numpy.array([[2,3],[4,5]])).all()) self.failUnless(d == 7) def testListUnappend(self): a = [[1,2],[3,4]] c = drel_runtime.aug_remove(a,[1,2]) self.failUnless(c == [[3,4]]) def testListSubtract(self): a = [[1,2],[3,4]] aa = 5 b = drel_runtime.aug_sub(a,1) c = drel_runtime.aug_sub(a,[[1,2],[7,6]]) d = drel_runtime.aug_sub(5,2) self.failUnless((c == numpy.array([[0,0],[-4,-2]])).all()) self.failUnless((b == numpy.array([[0,1],[2,3]])).all()) self.failUnless(d == 3) def testDotProduct(self): """Test that multiplication works correctly""" a = numpy.array([1,2,3]) b = numpy.array([4,5,6]) d = drel_runtime.drel_dot(a,b) self.failUnless(d == 32) def testMatrixMultiply(self): """Test that matrix * matrix works""" a = numpy.matrix([[1,0,0],[0,1,0],[0,0,1]]) b = numpy.matrix([[3,4,5],[6,7,8],[9,10,11]]) c = drel_runtime.drel_dot(a,b) self.failUnless((c == numpy.matrix([[3,4,5],[6,7,8],[9,10,11]])).any()) def testMatVecMultiply(self): """Test that matrix * vec works""" a = numpy.array([0,1,0]) b = numpy.matrix([[3,4,5],[6,7,8],[9,10,11]]) c = drel_runtime.drel_dot(a,b) d = drel_runtime.drel_dot(b,a) self.failUnless((d == numpy.matrix([4,7,10])).any()) self.failUnless((c == numpy.matrix([6,7,8])).any()) def testScalarVecMult(self): """Test that multiplying by a scalar works""" a = [1,2,3] b = 4 c = drel_runtime.drel_dot(b,a) d = drel_runtime.drel_dot(a,b) self.failUnless((c == numpy.matrix([4,8,12])).any()) self.failUnless((d == numpy.matrix([4,8,12])).any()) def testArrayAppend(self): a = numpy.array([0,1,0]) b = numpy.array([1,0,0]) a = drel_runtime.aug_append(a,b) self.failUnless((a == numpy.array([[0,1,0],[1,0,0]])).any()) # Test simple statements class SingleSimpleStatementTestCase(unittest.TestCase): def setUp(self): #create our lexer and parser self.lexer = drel_lex.lexer self.parser = drel_ast_yacc.parser self.dic = CifFile.CifDic("tests/drel/dic_for_tests.dic",grammar="STAR2") def create_test(self,instring,right_value,debug=False,array=False): """Given a string, create and call a function then check result""" if instring[-1]!="\n": instring += '\n' res = self.parser.parse(instring,debug=debug,lexer=self.lexer) if debug: print("%s\n -> \n%r \n" % (instring, res)) realfunc = py_from_ast.make_python_function(res,"myfunc",'_a.b',have_sn=False, cif_dic=self.dic) if debug: print("-> %s" % realfunc) exec(realfunc,globals()) answer = myfunc(self) if debug: print(" -> {!r}".format(answer)) if not array: self.failUnless(answer == right_value) else: try: self.failUnless((answer == right_value).all()) except: self.failUnless(answer == right_value) # as we disallow simple expressions on a separate line to avoid a # reduce/reduce conflict for identifiers, we need at least an # assignment statement def testrealnum(self): """test parsing of real numbers""" self.create_test('_a.b=5.45',5.45) self.create_test('_a.b=.45e-24',.45e-24) def testinteger(self): """test parsing an integer""" resm = [0,0,0,0] checkm = [1230,77,5,473] self.create_test('_a.b = 1230',1230) self.create_test('_a.b = 0x4D',77) self.create_test('_a.b = 0B0101',5) self.create_test('_a.b = 0o731',473) def testcomplex(self): """test parsing a complex number""" self.create_test('_a.b = 13.45j',13.45j) def testList(self): """test parsing a list over two lines""" self.create_test('_a.b = [1,2,\n 3,4,\n 5,6]',StarList([1,2,3,4,5,6])) def testparenth(self): """test parsing a parenthesis over two lines""" self.create_test('_a.b = (1,2,\n3,4)',(1,2,3,4)) def testshortstring(self): """test parsing a one-line string""" jk = "_a.b = \"my pink pony's mane\"" jl = "_a.b = 'my pink pony\"s mane'" self.create_test(jk,jk[8:-1]) self.create_test(jl,jl[8:-1]) # # This fails due to extra indentation introduced when constructing the # enclosing function # def testlongstring(self): """test parsing multi-line strings""" jk = '''_a.b = """ a long string la la la '"' some more end""" ''' jl = """_a.b = ''' a long string la la la '"' some more end''' """ self.create_test(jk,jk[7:-3]) self.create_test(jl,jl[7:-3]) def testmathexpr(self): """test simple maths expressions """ testexpr = (("_a.b = 5.45 + 23.6e05",5.45+23.6e05), ("_a.b = 11 - 45",11-45), ("_a.b = 45.6 / 22.2",45.6/22.2)) for test,check in testexpr: self.create_test(test,check) def testexprlist(self): """test comma-separated expressions""" test = "_a.b = 5,6,7+8.5e2" self.create_test(test,(5,6,7+8.5e2)) def testparen(self): """test parentheses""" test = "_a.b = ('once', 'upon', 6,7j +.5e2)" self.create_test(test,('once' , 'upon' , 6 , 7j + .5e2 )) def testlists(self): """test list parsing""" test = "_a.b = ['once', 'upon', 6,7j +.5e2]" self.create_test(test,StarList(['once' , 'upon' , 6 , 7j + .5e2 ])) def test_multistatements(self): """test multiple statements""" test1 = "_a.b = 1.2\nb = 'abc'\nqrs = 4.4\n" test2 = '\n\nq = _c.d\nnumeric = "01234"\n_a.b=11.2' self.create_test(test1,1.2) #self.create_test(test2,11.2) def test_semicolon_sep(self): """test multiple statements between semicolons""" test = "_a.b = 1.2;b = 'abc';qrs = 4.4" self.create_test(test,1.2) def test_slicing(self): """Test that our slicing is parsed correctly""" test = "b = array([[1,2],[3,4],[5,6]]);_a.b=b[0,1]" self.create_test(test,2) def test_slice_2(self): """Test that first/last slicing works""" test = "b = 'abcdef';_a.b=b[1:3]" self.create_test(test,'bc') def test_paren_balance(self): """Test that multi-line parentheses work """ test = """b = ( (1,2,( 3,4 ) ,5),6 ,7)\n _a.b=b[0][2][0]""" self.create_test(test,3) def test_list_constructor(self): """Test that the list constructor works""" test = """_a.b = List(1,2)""" self.create_test(test,[1,2]) def test_non_python_ops(self): """Test operators that have no direct Python equivalents""" test_expr = (("b = [1,2]; _a.b = [3,4]; _a.b++=b",StarList([3,4,[1,2]])), ("b = [1,2]; _a.b = [3,4]; _a.b+=b",[4,6]), ("b = 3; _a.b = [3,4]; _a.b-=b",[0,1]), ("b = [1,2]; _a.b = [[1,2],[3,4]]; _a.b--=b",[[3,4]])) for one_expr in test_expr: self.create_test(one_expr[0],one_expr[1],debug=True,array=True) def test_tables(self): """Test that tables are parsed correctly""" teststrg = """ c = Table() c['bx'] = 25 _a.b = c """ print("Table test:") res = self.parser.parse(teststrg+"\n",lexer=self.lexer) realfunc = py_from_ast.make_python_function(res,"myfunc","_a.b",have_sn=False, cif_dic=self.dic) print(realfunc) exec(realfunc,globals()) b = myfunc(self) self.failUnless(b['bx']==25) def test_Tables_2(self): """Test that brace-delimited tables are parsed correctly""" teststrg = """ c = {'hello':1,'goodbye':2} _a.b = c['hello'] """ print("Table test:") res = self.parser.parse(teststrg+"\n",lexer=self.lexer) realfunc = py_from_ast.make_python_function(res,"myfunc","_a.b",have_sn=False, cif_dic=self.dic) print(realfunc) exec(realfunc,globals()) b = myfunc(self) self.failUnless(b==1) def test_subscription(self): """Test proper list of dependencies is returned""" teststrg = """ m = [15,25,35] _a.b = m [1] """ self.create_test(teststrg,25) def test_list_indices(self): """Test that multi-dimensional indices are accessed correctly""" teststrg = """ m = [[1,2,3],[4,5,6],[7,8,9]] _a.b = m[1,2] """ self.create_test(teststrg,6,debug=True) def test_matrix_indices(self): """Test that multi-dimensional indices work for matrices too""" teststrg = """ m = matrix([[1,2,3],[4,5,6],[7,8,9]]) _a.b = m[1,2] """ self.create_test(teststrg,6,debug=True) class SimpleCompoundStatementTestCase(unittest.TestCase): def setUp(self): #create our lexer and parser self.lexer = drel_lex.lexer self.lexer.lineno = 0 self.parser = drel_ast_yacc.parser self.dic = CifFile.CifDic("tests/drel/dic_for_tests.dic",grammar="STAR2") def create_test(self,instring,right_value,varname="_a.b",debug=False): """Given a string, create and call a function then check result""" if instring[-1]!="\n": instring += "\n" # correct termination res = self.parser.parse(instring,debug=debug,lexer=self.lexer) if debug: print("%s\n -> \n%r \n" % (instring, res)) realfunc = py_from_ast.make_python_function(res,"myfunc",varname,have_sn=False, cif_dic=self.dic) if debug: print("-> %s" % realfunc) exec(realfunc,globals()) self.failUnless(myfunc(self) == right_value) def test_multi_assign(self): """ Test that multiple assignments are parsed """ teststrg = """ f = _a.b p = len(f) q = 0 _a.b = 0 """ res = self.parser.parse(teststrg+"\n",lexer=self.lexer) realfunc = py_from_ast.make_python_function(res,"myfunc",'_a.b',cif_dic=self.dic) print("-> " + realfunc) def test_do_stmt(self): """Test how a do statement comes out""" teststrg = """ _a.b = 0 dummy = 1 do jkl = 0,20,2 { if (dummy == 1) print 'dummy is 1' _a.b = _a.b + jkl } do emm = 1,5 { _a.b = _a.b + emm } """ self.create_test(teststrg,125) def test_do_stmt_2(self): """Test how another do statement comes out with long suite""" teststrg = """ _a.b = 0 geom_hbond = [(1,2),(2,3),(3,4)] do i= 0,1 { l,s = geom_hbond [i] a = 'hello' c = int(4.5) bb = [1,c,a] _a.b += s } """ self.create_test(teststrg,5) def test_if_stmt(self): """test parsing of if statement""" teststrg = """ dmin = 5.0 d1 = 4.0 rad1 = 2.2 radius_bond = 2.0 If (d1(rad1+radius_bond)) _a.b = 5 """ self.create_test(teststrg,5) def test_double_if_stmt(self): """test parsing of if statement""" teststrg = """ dmin = 5.0 d1 = 4.0 rad1 = 2.2 radius_bond = 2.0 If (d1(rad1+radius_bond)) _a.b = 5 if (d1>dmin or d1<(rad1+radius_bond)) _a.b = 11 if (5 > 6 and 6 < 4) _a.b = -2 """ self.create_test(teststrg,11) def test_if_else(self): """Test that else is properly handled""" teststrg = """drp = 'electron' If (drp == "neutron") _a.b = "femtometres" Else If (drp == "electron") _a.b = "volts" Else _a.b = "electrons" """ self.create_test(teststrg,'volts') def test_for_statement(self): """Test for statement with list""" teststrg = """ _a.b = 0 for [c,d] in [[1,2],[3,4],[5,6]] { _a.b += c + 2*d }""" self.create_test(teststrg,33) def test_funcdef(self): """Test function conversion""" teststrg = """ function Closest( v :[Array, Real], # coord vector to be cell translated w :[Array, Real]) { # target vector d = v - w t = Int( Mod( 99.5 + d, 1.0 ) - d ) q = 1 + 1 Closest = [ v+t, t ] } """ res = self.parser.parse(teststrg+"\n",lexer=self.lexer) realfunc = py_from_ast.make_python_function(res,"myfunc",None, func_def = True) # print "Function -> \n" + realfunc exec(realfunc,globals()) retval = Closest(0.2,0.8,None) print('Closest 0.2,0.8 returns {!r},{!r}'.format(retval[0], retval[1])) self.failUnless(retval == StarList([1.2,1])) class MoreComplexTestCase(unittest.TestCase): def setUp(self): #create our lexer and parser self.lexer = drel_lex.lexer self.lexer.lineno = 0 self.parser = drel_ast_yacc.parser self.dic = CifFile.CifDic("tests/drel/dic_for_tests.dic",grammar="STAR2") def test_nested_stmt(self): """Test how a nested do statement executes""" teststrg = """ total = 0 _a.b = 0 do jkl = 0,20,2 { total = total + jkl do emm = 1,5 { _a.b = _a.b + 1 } } end_of_loop = -25.6 """ res = self.parser.parse(teststrg + "\n",lexer=self.lexer) realfunc = py_from_ast.make_python_function(res,"myfunc","_a.b",have_sn=False, cif_dic = self.dic) exec(realfunc,globals()) othertotal = myfunc(self) self.failUnless(othertotal==55) def test_complex_if(self): """Test if with single-statement suite""" teststrg = """ setting = 'triclinic' a = 20.0 b = 20.0 c = 20.0 d = 0.01 alp = 90.0 bet = 90.0 gam = 90.0 warn_len = 'Possible mismatch between cell lengths and cell setting' warn_ang = 'Possible mismatch between cell angles and cell setting' If(setting == 'triclinic') { If( Abs(a-b) \n" + realfunc) exec(realfunc,globals()) # atmass = myfunc(self.testblock) print('test value now {!r}'.format(atmass)) self.failUnless(atmass == [120,280,240]) def test_Lists(self): """Test case found in Cif dictionary """ teststrg = """# Store unique sites as a local list atomlist = List() Loop a as atom_site { axyz = a.fract_xyz cxyz = _atom_sites_Cartn_transform.matrix * axyz radb = _atom_type[a.type_symbol].radius_bond radc = _atom_type[a.type_symbol].radius_contact ls = List ( a.label, "1_555" ) atomlist ++= [ls, axyz, cxyz, radb, radc, 0] } _geom_bond.id = atomlist """ loop_cats = {"atom_site":["label",["fract_xyz","type_symbol","label"]], "atom_type":["id",["id","radius_bond","radius_contact"]]} # Add drel functions for deriving items testdic.initialise_drel() res = self.parser.parse(teststrg + "\n",lexer=self.lexer) realfunc,dependencies = py_from_ast.make_python_function(res,"myfunc","_geom_bond.id",cat_meth=True, loopable=loop_cats,have_sn=False,depends=True,cif_dic=testdic) print('Simple function becomes:') print(realfunc) print('Depends on: {!r}'.format(dependencies)) exec(realfunc,globals()) b = myfunc(self.testblock) print("subscription returns {!r}".format(b)) def test_with_stmt(self): """Test what comes out of a simple flow statement, including multiple with statements""" teststrg = """ with e as exptl with c as cell { x = 22 j = 25 jj = e.crystals_number px = c.length_a _exptl.method = "single-crystal diffraction" }""" loopable_cats = {} #none looped res = self.parser.parse(teststrg+"\n",lexer=self.lexer) realfunc = py_from_ast.make_python_function(res,"myfunc","_exptl.method",cif_dic=self.testdic) print("With statement -> \n" + realfunc) exec(realfunc,globals()) # attach dictionary self.testblock.assign_dictionary(self.testdic) newmeth = myfunc(self.testblock) print('exptl method now %s' % newmeth) self.failUnless(newmeth == "single-crystal diffraction") def test_loop_with_stmt_2(self): """Test with statement on a looped category, no aliasing""" teststrg = """ _atom_type.analytical_mass_percent = _atom_type.number_in_cell * 10 """ loopable_cats = {'atom_type':["id",["id",'number_in_cell','test']]} # ast = self.parser.parse(teststrg+"\n",lexer=self.lexer) realfunc = py_from_ast.make_python_function(ast,"myfunc","_atom_type.analytical_mass_percent", loopable=loopable_cats, cif_dic=testdic) print("With statement for looped category -> \n" + realfunc) exec(realfunc,globals()) atmass = myfunc(self.testblock) print('test value now {!r}'.format(atmass)) self.failUnless(atmass == [120,280,240]) def test_subscription(self): """Test proper list of dependencies is returned""" teststrg = """ _model_site.symop = _model_site.id [1] """ loopable_cats = {"model_site":["id",["id","symop"]]} res = self.parser.parse(teststrg,lexer=self.lexer) print(repr(res)) realfunc,dependencies = py_from_ast.make_python_function(res,"myfunc","_model_site.symop", loopable=loopable_cats,depends=True, cif_dic=testdic) print(realfunc, repr(dependencies)) self.failUnless(dependencies == set(['_model_site.id'])) def test_current_row(self): """Test that methods using Current_Row work properly""" teststrg = """ _atom_type.description = Current_Row() + 1 """ loopable_cats = {'atom_type':["id",['number_in_cell','atomic_mass','num']]} # ast = self.parser.parse(teststrg+"\n",lexer=self.lexer) realfunc = py_from_ast.make_python_function(ast,"myfunc","_atom_type.description",loopable=loopable_cats, cif_dic=testdic) print("Current row statement -> \n" + realfunc) exec(realfunc,globals()) rownums = myfunc(self.testblock) print('row id now {!r}'.format(rownums)) self.failUnless(rownums == [1,2,3]) def test_loop_statement(self): """Test proper processing of loop statements""" teststrg = """ mass = 0. Loop t as atom_type { mass += t.number_in_cell * t.atomic_mass } _cell.atomic_mass = mass """ loopable_cats = {'atom_type':["id",['number_in_cell','atomic_mass']]} # ast = self.parser.parse(teststrg+"\n",lexer=self.lexer) realfunc = py_from_ast.make_python_function(ast,"myfunc","_cell.atomic_mass",loopable=loopable_cats, cif_dic=testdic) print("Loop statement -> \n" + realfunc) exec(realfunc,globals()) atmass = myfunc(self.testblock) print('atomic mass now %f' % atmass) self.failUnless(atmass == 552.488) def test_complex_f(self): """This calculation failed during testing""" teststrg = """ With r as refln fc = Complex (0., 0.) h = r.hkl Loop a as atom_site { f = a.site_symmetry_multiplicity * a.occupancy * ( r.form_factor_table [a.type_symbol] + _atom_type_scat[a.type_symbol].dispersion ) Loop s as space_group_symop { t = Exp(-h * s.R * a.tensor_beta * s.RT * h) fc += f * t * ExpImag(TwoPi *( h *( s.R * a.fract_xyz + s.T))) } } _refln.F_complex = fc / _space_group.multiplicity """ loopable_cats = {'space_group_symop':["id",["id","R","RT","T"]], 'atom_site':["id",["id","type_symbol","occupancy","site_symmetry_multiplicity", "tensor_beta","fract_xyz"]], 'atom_type_scat':["id",["id","dispersion"]], 'refln':["hkl",["hkl","form_factor_table"]]} # ast = self.parser.parse(teststrg+"\n",lexer=self.lexer) realfunc = py_from_ast.make_python_function(ast,"myfunc","_refln.F_complex",loopable=loopable_cats, cif_dic=testdic) print("Incoming AST: {!r}".format(ast)) print("F_complex statement -> \n" + realfunc) exec(realfunc,globals()) # This one also doesn't return anything sensible yet, just a generation check def test_fancy_packets(self): """Test that full packets can be dealt with properly""" teststrg = """[label,symop] = _model_site.id a = atom_site[label] s = space_group_symop[SymKey(symop)] _model_site.adp_matrix_beta = s.R * a.tensor_beta * s.RT""" loopable = {"model_site":["id",["id"]], "atom_site":["label",["tensor_beta","label"]], "space_group_symop":["id",["id","RT","R"]]} res = self.parser.parse(teststrg + "\n",lexer=self.lexer) realfunc,deps = py_from_ast.make_python_function(res,"myfunc","_model_site.adp_matrix_beta", depends = True,have_sn=False, loopable=loopable,cif_dic=testdic) print('model_site.adp_matrix_beta becomes...') print(realfunc) print(deps) self.failUnless('_space_group_symop.RT' in deps) def test_array_access(self): """Test that arrays are converted and returned correctly""" teststrg = """ _model_site.symop = _model_site.id[1] """ loopable = {"model_site":["id",["id","symop","adp_eigen_system"]], "atom_site":["label",["tensor_beta","label"]], "space_group_symop":["id",["id","RT","R"]]} res = self.parser.parse(teststrg + "\n",lexer=self.lexer) realfunc,deps = py_from_ast.make_python_function(res,"myfunc","_model_site.symop", depends = True,have_sn=False, loopable=loopable,cif_dic=testdic) print(realfunc) exec(realfunc,globals()) self.testblock.assign_dictionary(testdic) b = myfunc(self.testblock) print('symops are now {!r}'.format(b)) self.failUnless(b[1] == '1_555') def testIfStatement(self): """Test that we handle optional values appropriately""" teststrg = """ with a as atom_site label = a.label if (a.adp_type == "Uani") { Loop b as atom_site_aniso { If(label == b.label) { UIJ = b.matrix_U Break } } } Else If (a.adp_type == 'bani') { Loop b as atom_site_aniso { If(label == b.label) { UIJ = b.matrix_B / (8 * Pi**2) Break } } } Else { If (a.adp_type == 'uiso') U = a.U_iso_or_equiv Else U = a.B_iso_or_equiv / (8 * Pi**2) UIJ = U * _cell.convert_Uiso_to_Uij } _atom_site.tensor_beta = UIJ """ loopable = { "atom_site":["label",["tensor_beta","label"]], "atom_site_aniso":["label",["label","matrix_B","matrix_U"]], } res = self.parser.parse(teststrg + "\n",lexer=self.lexer) realfunc,deps = py_from_ast.make_python_function(res,"myfunc","_atom_site.tensor_beta", depends = True,have_sn=False, loopable=loopable,cif_dic=testdic) funclines = realfunc.splitlines() for n,l in enumerate(funclines): print("%2d:%s"%(n,l)) #print(realfunc) exec(realfunc,globals()) self.testblock.assign_dictionary(testdic) b = myfunc(self.testblock) print('tensor beta is now {!r}'.format(b)) self.failUnless(b[1][1][1] == 0.031) #U22 for O2 if __name__=='__main__': global testdic testdic = CifFile.CifDic("tests/drel/cif_core.dic",grammar="2.0",do_imports='Contents') unittest.main() #suite = unittest.TestLoader().loadTestsFromTestCase(WithDictTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(SimpleCompoundStatementTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(SingleSimpleStatementTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(MoreComplexTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(dRELRuntimeTestCase) #unittest.TextTestRunner(verbosity=2).run(suite) pycifrw-4.4.6/TestPyCIFRW.py000066400000000000000000002445161452033532300156210ustar00rootroot00000000000000# Testing of the PyCif module using the PyUnit framework # # To maximize python3/python2 compatibility # Note that all tests should pass with and without # unicode literals. from __future__ import print_function #from __future__ import unicode_literals from __future__ import division from __future__ import absolute_import import sys,os #sys.path[0] = '.' import unittest import CifFile from CifFile import StarFile from CifFile.StarFile import StarDict, StarList, StarLengthError import re try: from StringIO import StringIO except: from io import StringIO # Test general string and number manipulation functions class BasicUtilitiesTestCase(unittest.TestCase): def testPlainLineFolding(self): """Test that we can fold a line correctly""" test_string = "1234567890123456789012" outstring = CifFile.apply_line_folding(test_string,5,10) out_lines = outstring.split('\n') #print(outstring) self.failUnless(out_lines[0]=="\\") self.failUnless(len(out_lines[1])==10) def testPreWrappedFolding(self): """Test that pre-wrapped lines are untouched""" test_string = "123456789\n012345678\n9012" outstring = CifFile.apply_line_folding(test_string,5,10) self.failUnless(outstring == test_string) def testManyLineEndings(self): """Test that empty lines are handled OK""" test_string = "123456789\n\n012345678\n\n9012\n\n" outstring = CifFile.apply_line_folding(test_string,5,10) self.failUnless(outstring == test_string) def testOptionalBreak(self): """Test that internal whitespace is used to break""" test_string = "123456 7890123 45678\n90 12\n\n" outstring = CifFile.apply_line_folding(test_string,5,10) #print("\n;" + outstring + "\n;") out_lines = outstring.split('\n') self.failUnless(len(out_lines[1]) == 7) def testCorrectEnding(self): """Make sure that no line feeds are added/removed""" test_string = "123456 7890123 45678\n90 12\n\n" outstring = CifFile.apply_line_folding(test_string,5,10) self.failUnless(outstring[-4:] == "12\n\n") def testFoldingRemoval(self): """Test that we round-trip correctly""" test_string = "123456 7890123 45678\n90 12\n\n" outstring = CifFile.apply_line_folding(test_string,5,10) old_string = CifFile.remove_line_folding(outstring) #print("Test:" + repr(test_string)) #print("Fold:" + repr(outstring)) #print("UnFo:" + repr(old_string)) self.failUnless(old_string == test_string) def testTrickyFoldingRemoval(self): """Try to produce a tough string for unfolding""" test_string = "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" outstring = CifFile.apply_line_folding(test_string,5,10) old_string = CifFile.remove_line_folding(outstring) #print("Test:" + repr(test_string)) #print("Fold:" + repr(outstring)) #print("UnFo:" + repr(old_string)) self.failUnless(old_string == test_string) def testTrailingBackslash(self): """Make sure that a trailing backslash is not removed""" test_string = "\n123\\\n 456\\n\n" outstring = CifFile.apply_line_folding(test_string,5,10) old_string = CifFile.remove_line_folding(outstring) #print("Test:" + repr(test_string)) #print("Fold:" + repr(outstring)) #print("UnFo:" + repr(old_string)) self.failUnless(old_string == test_string) def testFinalBackslash(self): """Make sure that a single final backslash is removed when unfolding""" test_string = "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" folded_string = CifFile.apply_line_folding(test_string,5,10) folded_string = folded_string + r"\ " old_string = CifFile.remove_line_folding(folded_string) self.failUnless(old_string == test_string) def testAddIndent(self): """Test insertion of a line prefix""" test_string = "\n12345\n678910\n\n" outstring = CifFile.apply_line_prefix(test_string,"abc>") print("Converted %s to %s " %(test_string,outstring)) self.failUnless(outstring == "abc>\\\nabc>\nabc>12345\nabc>678910\nabc>\nabc>") def testRemoveIndent(self): """Test removal of a line prefix""" test_string = "abc>\\\nabc>12345\nabc>678910\nabc>\nabc>" outstring = CifFile.remove_line_prefix(test_string) print("Removed indent: " + repr(outstring)) self.failUnless(outstring == "12345\n678910\n\n") def testReverseIndent(self): """Test reversible indentation of line""" test_string = "12345\n678910\n\n" outstring = CifFile.apply_line_prefix(test_string,"cif><") newtest = CifFile.remove_line_prefix(outstring) print('Before indenting: ' + repr(test_string)) print('After indenting: ' + repr(outstring)) print('After unindent: ' + repr(newtest)) self.failUnless(newtest == test_string) def testPrefixAndFold(self): """Test reversible folding and indenting""" test_string = "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" outstring = CifFile.apply_line_folding(test_string,5,10) indoutstring = CifFile.apply_line_prefix(outstring,"CIF>") newoutstring = CifFile.remove_line_prefix(indoutstring) newtest_string = CifFile.remove_line_folding(newoutstring) print("%s -> %s -> %s -> %s -> %s" % (repr(test_string),repr(outstring),repr(indoutstring),repr(newoutstring),repr(newtest_string))) self.failUnless(newtest_string == test_string) def testStringiness(self): """Check that we can detect string-valued items correctly""" import numpy self.assertEqual(CifFile.check_stringiness(['1','2','3']),True) self.assertEqual(CifFile.check_stringiness([1,2,'3']),False) self.assertEqual(CifFile.check_stringiness(['1',['2',['3',4,'5'],'6','7'],'8']),False) self.assertEqual(CifFile.check_stringiness(['1',['2',['3','4','5'],'6','7'],'8']),True) p = numpy.array([[1,2,3],[4,5,6]]) self.assertEqual(CifFile.check_stringiness(p),False) def testStarList(self): """Test that starlists allow comma-based access""" p = StarList([StarList([1,2,3]),StarList([4,5,6])]) self.failUnless(p[1,0]==4) # Test basic setting and reading of the CifBlock class BlockRWTestCase(unittest.TestCase): def setUp(self): # we want to get a datablock ready so that the test # case will be able to write a single item # self.cf_old = CifFile.CifBlock(compat_mode=True) self.cf = CifFile.CifBlock() def tearDown(self): # get rid of our test object del self.cf def testTupleNumberSet(self): """Test tuple setting with numbers""" self.cf['_test_tuple'] = (11,13.5,-5.6) self.failUnless([float(a) for a in self.cf['_test_tuple']]== [11,13.5,-5.6]) def testTupleComplexSet(self): """DEPRECATED: Test setting multiple names in loop""" names = (('_item_name_1','_item_name#2','_item_%$#3'),) values = (((1,2,3,4),('hello','good_bye','a space','# 4'), (15.462, -99.34,10804,0.0001)),) self.cf.AddCifItem((names,values)) self.failUnless(tuple(map(float, self.cf[names[0][0]])) == values[0][0]) self.failUnless(tuple(self.cf[names[0][1]]) == values[0][1]) self.failUnless(tuple(map(float, self.cf[names[0][2]])) == values[0][2]) def testStringSet(self): """test string setting""" self.cf['_test_string_'] = 'A short string' self.failUnless(self.cf['_test_string_'] == 'A short string') def testTooLongSet(self): """test setting overlong data names""" dataname = '_a_long_long_'*7 try: self.cf[dataname] = 1.0 except (CifFile.StarError,CifFile.CifError): pass else: self.fail() def testTooLongLoopSet(self): """test setting overlong data names in a loop""" dataname = '_a_long_long_'*7 try: self.cf[dataname] = (1.0,2.0,3.0) except (CifFile.StarError,CifFile.CifError): pass else: self.fail() def testBadStringSet(self): """test setting values with bad characters""" dataname = '_name_is_ok' try: self.cf[dataname] = "eca234\f\vaqkadlf" except CifFile.StarError: pass else: self.fail() def testBadNameSet(self): """test setting names with bad characters""" dataname = "_this_is_not ok" try: self.cf[dataname] = "nnn" except CifFile.StarError: pass else: self.fail() def testMoreBadStrings(self): dataname = "_name_is_ok" val = (b"so far, ok, but now we have a " + bytearray([128])).decode('latin_1') try: self.cf[dataname] = val except CifFile.StarError: pass else: self.fail() def testEmptyString(self): """An empty string is, in fact, legal""" self.cf['_an_empty_string'] = '' # Now test operations which require a preexisting block # class BlockChangeTestCase(unittest.TestCase): def setUp(self): self.cf = CifFile.CifBlock() self.names = (('_item_name_1','_item_name#2','_item_%$#3'),) self.values = (((1,2,3,4),('hello','good_bye','a space','# 4'), (15.462, -99.34,10804,0.0001)),) self.cf.AddCifItem((self.names,self.values)) self.cf['_non_loop_item'] = 'Non loop string item' self.cf['_number_item'] = 15.65 self.cf['_planet'] = 'Saturn' self.cf['_satellite'] = 'Titan' self.cf['_rings'] = 'True' def tearDown(self): del self.cf def testFromBlockSet(self): """Test that we can use a CifBlock to set a CifBlock""" df = CifFile.CifFile() df.NewBlock('testname',self.cf) self.assertEqual(df['testname']['_planet'],'Saturn') self.assertEqual(df['testname']['_item_name#2'],list(self.values[0][1])) def testSimpleRemove(self): """Check item deletion outside loop""" self.cf.RemoveCifItem('_non_loop_item') try: a = self.cf['_non_loop_item'] except KeyError: pass else: self.fail() def testLoopRemove(self): """Check item deletion inside loop""" print("Before:\n") print(self.cf.printsection()) self.cf.RemoveCifItem(self.names[0][1]) print("After:\n") print(self.cf.printsection()) try: a = self.cf[self.names[0][1]] except KeyError: pass else: self.fail() def testFullLoopRemove(self): """Check removal of all loop items""" for name in self.names[0]: self.cf.RemoveCifItem(name) self.failUnless(len(self.cf.loops)==0, repr(self.cf.loops)) # test adding data to a loop. We test straight addition, then make sure the errors # happen at the right time # def testAddToLoop(self): """Test adding to a loop""" adddict = {'_address':['1 high street','2 high street','3 high street','4 high st'], '_address2':['Ecuador','Bolivia','Colombia','Mehico']} self.cf.AddToLoop('_item_name#2',adddict) print(self.cf) newkeys = self.cf.GetLoopNames('_item_name#2') self.failUnless(list(adddict.keys())[0] in newkeys) self.assertEqual(len(self.cf['_item_name#2']),len(self.values[0][0])) def testBadAddToLoop(self): """Test incorrect loop addition""" adddict = {'_address':['1 high street','2 high street','3 high street'], '_address2':['Ecuador','Bolivia','Colombia']} try: self.cf.AddToLoop('_no_item',adddict) except KeyError: pass else: self.fail() try: self.cf.AddToLoop('_item_name#2',adddict) except StarLengthError: pass else: self.fail() def testChangeLoop(self): """Test changing pre-existing item in loop""" # Items should be silently replaced self.cf["_item_name_1"] = (5,6,7,8) # # Test the mapping type implementation # def testGetOperation(self): """Test the get mapping call""" self.cf.get("_item_name_1") self.cf.get("_item_name_nonexist") # # Test case insensitivity # def testDataNameCase(self): """Test same name, different case causes error""" self.assertEqual(self.cf["_Item_Name_1"],self.cf["_item_name_1"]) self.cf["_Item_NaMe_1"] = "the quick pewse fox" self.assertEqual(self.cf["_Item_NaMe_1"],self.cf["_item_name_1"]) class SyntaxErrorTestCase(unittest.TestCase): """Check that files with syntax errors are found""" def tearDown(self): try: os.remove("tests/syntax_check.cif") except: pass def testTripleApostropheCase(self): teststrg = "#\\#CIF_2.0\ndata_testblock\n _item_1 ''' ''' '''\n" f = open("tests/syntax_check.cif","w") f.write(teststrg) f.close() self.assertRaises(CifFile.StarError, CifFile.ReadCif,"tests/syntax_check.cif",grammar="2.0") def testTripleQuoteCase(self): teststrg = '#\\#CIF_2.0\ndata_testblock\n _item_1 """ """ """\n' f = open("tests/syntax_check.cif","w") f.write(teststrg) f.close() self.assertRaises(CifFile.StarError, CifFile.ReadCif,"tests/syntax_check.cif",grammar="2.0") class LoopBlockTestCase(unittest.TestCase): """Check operations on loop blocks""" def setUp(self): self.cf = CifFile.CifBlock() self.names = (('_Item_Name_1','_item_name#2','_item_%$#3'),) self.values = (((1,2,3,4),('hello','good_bye','a space','# 4'), (15.462, -99.34,10804,0.0001)),) self.cf.AddCifItem((self.names,self.values)) self.cf['_non_loop_item'] = 'Non loop string item' self.cf['_number_item'] = 15.65 self.cf['_planet'] = 'Saturn' self.cf['_satellite'] = 'Titan' self.cf['_rings'] = 'True' # A loop with compound keys self.cf['_ck_1'] = ['1','1','1','2','2','2','3','3','3'] self.cf['_Ck_2'] = ['r','g','b','r','g','b','r','g','b'] self.cf['_stuff'] = ['Q','W','E','R','T','Y','U','I','O'] self.cf.CreateLoop(['_ck_1','_ck_2','_stuff']) def tearDown(self): del self.cf def testLoop(self): """Check GetLoop returns values and names in matching order""" results = self.cf.GetLoop(self.names[0][2]) lowernames = [a.lower() for a in self.names[0]] for key in results.keys(): self.failUnless(key.lower() in lowernames) self.failUnless(tuple(results[key]) == self.values[0][lowernames.index(key.lower())]) def testLoopCharCase(self): """Test that upper/lower case names in loops works correctly""" # Note the wildly varying case for these two names self.cf['_item_name_20'] = ['a','b','c','q'] self.cf.AddLoopName('_item_Name_1','_Item_name_20') self.failUnless(self.cf.FindLoop('_Item_name_1')==self.cf.FindLoop('_Item_Name_20')) def testGetLoopCase(self): """Check that getloop works for any case""" results = self.cf.GetLoop('_Item_Name_1') self.assertEqual(results['_item_name_1'][1],2) def testLoopOutputOrder(self): """Check that an item placed in a loop no longer appears in the output order""" self.cf['_item_name_20'] = ['a','b','c','q'] self.cf.AddLoopName('_item_Name_1','_Item_name_20') self.failUnless('_item_name_20' not in self.cf.GetItemOrder()) def testLoopify(self): """Test changing unlooped data to looped data""" self.cf.CreateLoop(["_planet","_satellite","_rings"]) newloop = self.cf.GetLoop("_rings") self.assertFalse(newloop.has_key("_number_item")) def testLoopifyCif(self): """Test changing unlooped data to looped data does not touch already looped data for a CIF file""" # from IPython.Debugger import Tracer; debug_here = Tracer() # debug_here() self.cf.CreateLoop(["_planet","_satellite","_rings"]) newloop = self.cf.GetLoop("_rings") self.assertTrue(newloop.has_key('_planet')) self.assertTrue(isinstance(self.cf["_planet"],list)) # Test iteration # def testIteration(self): """We create an iterator and iterate""" testloop = self.cf.GetLoop("_item_name_1") i = 0 for test_pack in testloop: self.assertEqual(test_pack._item_name_1,self.values[0][0][i]) self.assertEqual(getattr(test_pack,"_item_name#2"),self.values[0][1][i]) i += 1 def testPacketContents(self): """Test that body of packet is filled in as well""" testloop = self.cf.GetLoop("_item_name_1") it_order = testloop.GetItemOrder() itn_pos = it_order.index("_item_name_1") for test_pack in testloop: print('Test pack: ' + repr(test_pack)) self.assertEqual(test_pack._item_name_1,test_pack[itn_pos]) def testPacketAttr(self): """Test that packets have attributes""" testloop = self.cf.GetLoop("_item_name_1") self.assertEqual(testloop[1]._item_name_1,2) def testKeyPacket(self): """Test that a packet can be returned by key value""" testpack = self.cf.GetKeyedPacket("_item_name_1",2) self.assertEqual("good_bye",getattr(testpack,"_item_name#2")) def testCompoundKeyPacket(self): """Test that a compound key can also be used""" testpack = self.cf.GetCompoundKeyedPacket({"_ck_1":('2',False),"_ck_2":('b',False)}) self.assertEqual("Y",getattr(testpack,"_stuff")) def testPacketMerge(self): """Test that a packet can be merged with another packet""" bigcf = CifFile.CifFile("tests/C13H22O3.cif") bigcf = bigcf["II"] testpack = bigcf.GetKeyedPacket("_atom_site_label","C4A") newpack = bigcf.GetKeyedPacket("_atom_site_aniso_label","C4A") testpack.merge_packet(newpack) self.assertEqual(getattr(testpack,'_atom_site_aniso_U_22'),'0.0312(15)') self.assertEqual(getattr(testpack,'_atom_site_fract_x'),'0.7192(3)') def testRemovePacket(self): """Test that removing a packet works properly""" print('Before packet removal') print(str(self.cf)) testloop = self.cf.GetLoop("_item_name_1") testloop.RemoveKeyedPacket("_item_name_1",3) print('After packet 3 removal:') jj = testloop.GetKeyedPacket("_item_name_1",2) kk = testloop.GetKeyedPacket("_item_name_1",4) self.assertEqual(getattr(jj,"_item_name#2"),"good_bye") self.assertEqual(getattr(kk,"_item_name#2"),"# 4") self.assertRaises(ValueError,testloop.GetKeyedPacket,"_item_name_1",3) print('After packet removal:') print(str(self.cf)) def testAddPacket(self): """Test that we can add a packet""" import copy testloop = self.cf.GetLoop("_item_name_1") workingpacket = copy.copy(testloop.GetPacket(0)) workingpacket._item_name_1 = '5' workingpacket.__setattr__("_item_name#2", 'new' ) testloop.AddPacket(workingpacket) # note we assume that this adds on to the end, which is not # a CIF requirement self.assertEqual(testloop["_item_name_1"][4],'5') self.assertEqual(testloop["_item_name#2"][4],'new') # # Test changing item order # def testChangeOrder(self): """We move some stuff around""" testloop = self.cf.GetLoop("_item_name_1") self.cf.ChangeItemOrder("_Number_Item",0) testloop.ChangeItemOrder("_Item_Name_1",2) self.assertEqual(testloop.GetItemOrder()[2],"_Item_Name_1".lower()) self.assertEqual(self.cf.GetItemOrder()[0],"_Number_Item".lower()) def testGetOrder(self): """Test that the correct order value is returned""" self.assertEqual(self.cf.GetItemPosition("_Number_Item"),(-1,2)) def testReplaceOrder(self): """Test that a replaced item is at the same position it previously held""" testloop = self.cf.GetLoop("_item_name_1") oldpos = testloop.GetItemPosition('_item_name#2') testloop['_item_name#2'] = ("I'm",' a ','little','teapot') self.assertEqual(testloop.GetItemPosition('_item_name#2'),oldpos) def testAddLoopCaseReplaceColumn(self): """Test that a column is correctly replaced by AddToLoop""" newdata = {"_Ck_2":['ho']*9} self.cf.AddToLoop("_ck_1",newdata) # Case problem occurs when outputting print(str(self.cf)) def testAddLoopLCaseReplaceColumn(self): """Duplicates an error where AddToLoop works incorrectly""" newdata = {"_ck_2":['ho']*9} self.cf.AddToLoop("_ck_1",newdata) # The loop list contains the item twice for l in self.cf.loops: assert(len(set(self.cf.loops[l]))==len(self.cf.loops[l])) # # Test setting of block names # class BlockNameTestCase(unittest.TestCase): def testBlockName(self): """Make sure long block names cause errors""" df = CifFile.CifBlock() cf = CifFile.CifFile() try: cf['a_very_long_block_name_which_should_be_rejected_out_of_hand123456789012345678']=df except CifFile.StarError: pass else: self.fail() def testBlockOverwrite(self): """Upper/lower case should be seen as identical""" df = CifFile.CifBlock() ef = CifFile.CifBlock() cf = CifFile.CifFile(standard=None) df['_random_1'] = 'oldval' ef['_random_1'] = 'newval' print('cf.standard is ' + repr(cf.standard)) cf['_lowercaseblock'] = df cf['_LowerCaseBlock'] = ef assert(cf['_Lowercaseblock']['_random_1'] == 'newval') assert(len(cf) == 1) def testEmptyBlock(self): """Test that empty blocks are not the same object""" cf = CifFile.CifFile() cf.NewBlock('first_block') cf.NewBlock('second_block') cf['first_block']['_test1'] = 'abc' cf['second_block']['_test1'] = 'def' self.assertEqual(cf['first_block']['_test1'],'abc') # # Test reading cases # class FileWriteTestCase(unittest.TestCase): def setUp(self): """Write out a file, then read it in again. Non alphabetic ordering to check order preservation and mixed case.""" # fill up the block with stuff items = (('_item_1','Some data'), ('_item_3','34.2332'), ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), ('_item_2','Some_underline_data'), ('_item_empty',''), ('_item_quote',"'ABC"), ('_item_apost','"def'), ('_item_sws'," \n "), ('_item_bad_beg',"data_journal"), (('_item_5','_item_7','_item_6'), ([1,2,3,4], ['a','b','c','d'], [5,6,7,8])), (('_string_1','_string_2'), ([';this string begins with a semicolon', 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', ';just_any_old_semicolon-starting-string'], ['a string with a final quote"', 'a string with a " and a safe\';', 'a string with a final \'']))) # save block items as well s_items = (('_sitem_1','Some save data'), ('_sitem_2','Some_underline_data'), ('_sitem_3','34.2332'), ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), (('_sitem_5','_sitem_6','_sitem_7'), ([1,2,3,4], [5,6,7,8], ['a','b','c','d'])), (('_string_1','_string_2'), ([';this string begins with a semicolon', 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', ';just_any_old_semicolon-starting-string'], ['a string with a final quote"', 'a string with a " and a safe\';', 'a string with a final \'']))) self.cf = CifFile.CifBlock(items) cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) cif['Testblock'] = self.cf # Add some comments self.save_block = CifFile.CifBlock(s_items) cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') self.cfs = cif["test_save_frame"] outfile = open('tests/test.cif','w') outfile.write(str(cif)) outfile.close() self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') self.df = self.ef['testblock'] self.dfs = self.ef["test_save_frame"] flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') # test passing a stream directly tstream = open('tests/test.cif') CifFile.CifFile(tstream,scantype="flex") CifFile.ReadCif(tstream,scantype="flex") #different code path self.flf = flfile['testblock'] self.flfs = flfile["Test_save_frame"] def tearDown(self): try: os.remove('tests/test.cif') os.remove('tests/test2.cif') except: pass del self.dfs del self.df del self.cf del self.ef del self.flf del self.flfs def testStringInOut(self): """Test writing short strings in and out""" self.failUnless(self.cf['_item_1']==self.df['_item_1']) self.failUnless(self.cf['_item_2']==self.df['_item_2']) self.failUnless(self.cfs['_sitem_1']==self.dfs['_sitem_1']) self.failUnless(self.cfs['_sitem_2']==self.dfs['_sitem_2']) self.failUnless(self.cfs['_sitem_1']==self.flfs['_sitem_1']) self.failUnless(self.cfs['_sitem_2']==self.flfs['_sitem_2']) def testApostropheInOut(self): """Test correct behaviour for values starting with apostrophes or quotation marks""" self.failUnless(self.cf['_item_quote']==self.df['_item_quote']) self.failUnless(self.cf['_item_apost']==self.df['_item_apost']) self.failUnless(self.cf['_item_quote']==self.flf['_item_quote']) self.failUnless(self.cf['_item_apost']==self.flf['_item_apost']) def testNumberInOut(self): """Test writing number in and out""" self.failUnless(self.cf['_item_3']==(self.df['_item_3'])) self.failUnless(self.cfs['_sitem_3']==(self.dfs['_sitem_3'])) self.failUnless(self.cf['_item_3']==(self.flf['_item_3'])) self.failUnless(self.cfs['_sitem_3']==(self.flfs['_sitem_3'])) def testLongStringInOut(self): """Test writing long string in and out Note that whitespace may vary due to carriage returns, so we remove all returns before comparing""" import re compstring = re.sub('\n','',self.df['_item_4']) self.failUnless(compstring == self.cf['_item_4']) compstring = re.sub('\n','',self.dfs['_sitem_4']) self.failUnless(compstring == self.cfs['_sitem_4']) compstring = re.sub('\n','',self.flf['_item_4']) self.failUnless(compstring == self.cf['_item_4']) compstring = re.sub('\n','',self.flfs['_sitem_4']) self.failUnless(compstring == self.cfs['_sitem_4']) def testEmptyStringInOut(self): """An empty string is in fact kosher""" self.failUnless(self.cf['_item_empty']=='') self.failUnless(self.flf['_item_empty']=='') def testSemiWhiteSpace(self): """Test that white space in a semicolon string is preserved""" self.failUnless(self.cf['_item_sws']==self.df['_item_sws']) self.failUnless(self.cf['_item_sws']==self.flf['_item_sws']) def testLoopDataInOut(self): """Test writing in and out loop data""" olditems = self.cf.GetLoop('_item_5') for key,value in olditems.items(): self.failUnless(tuple(map(str,value))==tuple(self.df[key])) self.failUnless(tuple(map(str,value))==tuple(self.flf[key])) # save frame test olditems = self.cfs.GetLoop('_sitem_5').items() for key,value in olditems: self.failUnless(tuple(map(str,value))==tuple(self.dfs[key])) self.failUnless(tuple(map(str,value))==tuple(self.flfs[key])) def testLoopStringInOut(self): """Test writing in and out string loop data""" olditems = self.cf.GetLoop('_string_1') newitems = self.df.GetLoop('_string_1') flexnewitems = self.flf.GetLoop('_string_1') for key,value in olditems.items(): compstringa = [re.sub('\n','',a) for a in value] compstringb = [re.sub('\n','',a) for a in self.df[key]] compstringc = [re.sub('\n','',a) for a in self.flf[key]] self.failUnless(compstringa==compstringb and compstringa==compstringc) def testGetLoopData(self): """Test the get method for looped data""" newvals = self.df.get('_string_1') self.failUnless(len(newvals)==3) def testCopySaveFrame(self): """Early implementations didn't copy the save frame properly""" jj = CifFile.CifFile(self.ef,scoping='dictionary') #this will trigger a copy self.failUnless(len(jj["test_save_frame"])>0) def testFirstBlock(self): """Test that first_block returns a block""" self.ef.scoping = 'instance' #otherwise all blocks are available jj = self.ef.first_block() self.failUnless(jj==self.df) def testWrongLoop(self): """Test derived from error observed during dREL testing""" teststrg = """data_test loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.atomic_mass _atom_type.number_in_cell O ? 15.999 12 C ? 12.011 28 H ? 1.008 24 """ q = open("tests/test2.cif","w") q.write(teststrg) q.close() testcif = CifFile.CifFile("tests/test2.cif").first_block() self.failUnless(testcif['_atom_type.symbol']==['O','C','H']) def testDupName(self): """Test that duplicate blocknames are allowed in non-standard mode""" outstr = """data_block1 _data_1 b save_ab1 _data_2 c save_ save_ab1 _data_3 d save_""" b = open("tests/test2.cif","w") b.write(outstr) b.close() testin = CifFile.CifFile("tests/test2.cif",standard=None) def testPrefixProtocol(self): """Test that pathological strings round-trip correctly""" cif_as_text = open('tests/test.cif','r').read() bf = CifFile.CifFile(maxoutlength=80) bb = CifFile.CifBlock() bb['_data_embedded'] = cif_as_text bf['tough_one'] = bb out_f = open('tests/embedded.cif','w') out_f.write(str(bf)) out_f.close() in_emb = CifFile.CifFile('tests/embedded.cif',grammar='2.0') self.assertEqual(in_emb['tough_one']['_data_embedded'],cif_as_text) def testBadBeginning(self): """Test that strings with forbidden beginnings round-trip OK""" self.failUnless(self.cf['_item_bad_beg']==self.df['_item_bad_beg']) def testStrayCharacter(self): """Test that CIF1 fails with non-ASCII characters""" outstr = b"""data_block1 _normal_str 'hello sunshine' _latin1_str abc\xB0efgh""" b = open("tests/test3_latin1.cif","wb") b.write(outstr) b.close() try: testin = CifFile.CifFile("tests/test3_latin1.cif",grammar="1.0",permissive=False) except CifFile.StarError: pass def testPermissiveRead(self): """Test that stray latin-1 characters are accepted in permissive mode""" outstr = b"""data_block1 _normal_str 'hello sunshine' _latin1_str abc\xB0efgh""" b = open("tests/test3_latin1.cif","wb") b.write(outstr) b.close() testin = CifFile.CifFile("tests/test3_latin1.cif",grammar="1.0",permissive=True) def testItemChange(self): """Test that an item from in input file can be changed""" self.flf['_item_quote']= '2.3' self.failUnless(self.flf['_item_quote']=='2.3') def testEmptyDict(self): """Test that a dictionary is processed correctly""" outstr = b"""#\\#CIF_2.0\ndata_block1 _a_dict {"a":2}\n""" b = open("tests/test4_dict.cif","wb") b.write(outstr) b.close() testin = CifFile.CifFile("tests/test4_dict.cif",grammar="2.0") self.failUnless(testin["block1"]["_a_dict"] == {"a":"2"}) class SimpleWriteTestCase(unittest.TestCase): def setUp(self): self.bf = CifFile.CifBlock() self.cf = CifFile.CifFile() self.cf['testblock'] = self.bf self.testfile = "tests/test_3.cif" def tearDown(self): try: os.remove(self.testfile) except: pass def testNumpyArray(self): """Check that an array can be output properly""" import numpy vector = numpy.array([1,2,3]) self.bf['_a_vector'] = vector open(self.testfile,"w").write(self.cf.WriteOut()) df = CifFile.CifFile(self.testfile,grammar="auto").first_block() print('vector is ' + repr(df['_a_vector'])) self.failUnless(df['_a_vector'] == ['1','2','3']) def testNumpyLoop(self): """Check that an array in a loop can be output properly""" import numpy vector_list = [numpy.array([1,2,3]),numpy.array([11,12,13]),numpy.array([-1.0,1.0,0.0])] self.bf['_a_vector'] = vector_list self.bf.CreateLoop(["_a_vector"]) open(self.testfile,"w").write(self.cf.WriteOut()) df = CifFile.CifFile(self.testfile,grammar="auto").first_block() print('vector is ' + repr(df['_a_vector'])) self.failUnless(df['_a_vector'][2] == ['-1.0','1.0','0.0']) def testNDString(self): """Check that a string containing square brackets is properly quoted for CIF2.0""" self.bf['_tst'] = '3[4^6].8^5[3]' self.cf.set_grammar("2.0") open(self.testfile,"w").write(self.cf.WriteOut()) df = CifFile.CifFile(self.testfile,grammar="2.0").first_block() result = df['_tst'] self.failUnless(df['_tst']== self.bf['_tst']) def testLong(self): """Check that a long integer is acceptable in Python 2""" if sys.version_info < (3,): self.bf['_tst'] = long(12) else: self.bf['_tst'] = 12 q = str(self.bf) #this will fail if longs are unacceptable class TemplateTestCase(unittest.TestCase): def setUp(self): """Create a template""" template_string = r"""#\#CIF_2.0 # Template # data_TEST_DIC _dictionary.title DDL_DIC _definition.update 2011-07-27 _description.text ; This dictionary specifies through its layout how we desire to format datanames. It is not a valid dictionary, but it must be a valid CIF file. ; _name.category_id blahblah _name.object_id ALIAS _category.key_id '_alias.definition_id' _category.key_list ['_alias.definition_id'] _type.purpose Key _type.dimension [*] _import.get [{"file":'templ_enum.cif' "save":'units_code'}] loop_ _enumeration_set.state _enumeration_set.detail Dictionary "applies to all defined items in the dictionary" Category "applies to all defined items in the category" Item "applies to a single item definition" _enumeration.default Item """ f = open("tests/cif_template.cif","w") f.write(template_string) f.close() def tearDown(self): try: os.remove("tests/cif_template.cif") os.remove("tests/temp_test_file.cif") os.remove("tests/temp_test_file_new.cif") except: pass def testTemplateInput(self): """Test that an output template is successfully input""" p = CifFile.CifFile() p.SetTemplate("tests/cif_template.cif") #print(p.master_template) self.failUnless(p.master_template[0]['dataname']=='_dictionary.title') self.failUnless(p.master_template[5]['column']==31) self.failUnless(p.master_template[2]['delimiter']=='\n;') self.failUnless(p.master_template[11]['column']==11) self.failUnless(p.master_template[12]['delimiter']=='"') self.failUnless(p.master_template[2]['reformat']==True) self.failUnless(p.master_template[2]['reformat_indent']==5) def testTemplateOutputOrder(self): """Test that items are output in the correct order""" test_file = """## data_test _enumeration.default Item _name.object_id ALIAS _crazy_dummy_dataname 'whahey look at me' loop_ _enumeration_set.detail _enumeration_set.state _enumeration_set.dummy 'applies to all' dictionary 0 'cat only' category 1 'whatever' item 2 _name.category_id blahblah _description.text ;a nice long string that we would like to be formatted really nicely with an appropriate indent and so forth. Note that the template specifies an indent of 5 characters for this particular data item, and we shouldn't have more than two spaces in a row if we want it to work properly. ; """ f = open("tests/temp_test_file.cif","w") f.write(test_file) f.close() p = CifFile.CifFile("tests/temp_test_file.cif") p.SetTemplate("tests/cif_template.cif") f = open("tests/temp_test_file_new.cif","w") f.write(str(p)) f.close() # now read as new file g = CifFile.CifFile("tests/temp_test_file_new.cif").first_block() self.assertEqual(g.item_order[1],'_name.category_id') self.assertEqual(g.loops[1][-1],'_enumeration_set.dummy') self.assertEqual(g.loops[1][0],'_enumeration_set.state') self.assertEqual(g.item_order[-1],'_crazy_dummy_dataname') def testStringInput(self): """Test that it works when passed a stringIO object""" s = open("tests/cif_template.cif","r").read() ss = StringIO(s) p = CifFile.CifFile() p.SetTemplate(ss) self.failUnless(p.master_template[12]['delimiter']=='"') # TODO: check position in loop packets # TODO: check delimiters ###### template tests ##### ############################################################## # # Test alternative grammars (1.0, 2.0, STAR2) # ############################################################## class GrammarTestCase(unittest.TestCase): def setUp(self): """Write out a file, then read it in again.""" teststr1_0 = """ #A test CIF file, grammar version 1.0 conformant data_Test _item_1 'A simple item' _item_2 '(Bracket always ok in quotes)' _item_3 [can_have_bracket_here_if_1.0] """ f = open("tests/test_1.0","w") f.write(teststr1_0) f.close() teststr2_0 = r"""#\#CIF_2.0 data_Test _item_1 ['a' 'b' 'c' 'd'] _item_2 'ordinary string' _item_3 {'a':2 'b':3} """ f = open("tests/test_2.0","w") f.write(teststr2_0) f.close() teststr_st = """ data_Test _item_1 ['a' , 'b' , 'c' , 'd'] _item_2 'ordinary string' _item_3 {'a':2 , 'b':3} """ f = open("tests/test_star","w") f.write(teststr_st) f.close() def tearDown(self): try: os.remove("tests/test_star") os.remove("tests/test_2.0") os.remove("tests/test_1.0") except: pass def testold(self): """Read in 1.0 conformant file; should not fail""" f = CifFile.ReadCif("tests/test_1.0",grammar="1.0") self.assertEqual(f["test"]["_item_3"],'[can_have_bracket_here_if_1.0]') def testNew(self): """Read in a 1.0 conformant file with 1.1 grammar; should fail""" try: f = CifFile.ReadCif("tests/test_1.0",grammar="1.1") except CifFile.StarError: pass def testCIF2(self): """Read in a 2.0 conformant file""" f = CifFile.ReadCif("tests/test_2.0",grammar="2.0") self.assertEqual(f["test"]["_item_3"]['b'],'3') def testSTAR2(self): """Read in a STAR2 conformant file""" f = CifFile.ReadCif("tests/test_star",grammar="STAR2") self.assertEqual(f["test"]["_item_3"]['b'],'3') def testAuto(self): """Test that grammar is auto-detected""" f = CifFile.CifFile("tests/test_1.0",grammar="auto") self.assertEqual(f["test"]["_item_3"],'[can_have_bracket_here_if_1.0]') h = CifFile.CifFile("tests/test_2.0",grammar="auto") self.assertEqual(h["test"]["_item_1"],StarList(['a','b','c','d'])) def testFlexCIF2(self): """Test that CIF2 grammar is detected with flex tokenizer""" f = CifFile.CifFile("tests/test_2.0",grammar="2.0",scantype="flex") self.assertEqual(f["test"]["_item_3"]['b'],'3') def testFlexSTAR2(self): """Read in a STAR2 conformant file with flex scanner""" f = CifFile.ReadCif("tests/test_star",grammar="STAR2",scantype="flex") self.assertEqual(f["test"]["_item_3"]['b'],'3') def testRoundTrip(self): """Read in STAR2, write out CIF2, read in and check """ f = CifFile.ReadCif("tests/test_star",grammar="STAR2") g = open("tests/star_to_cif2","w") f.set_grammar("2.0") g.write(str(f)) g.close() h = CifFile.ReadCif("tests/star_to_cif2",grammar="2.0") self.assertEqual(f["test"]["_item_3"],h["test"]["_item_3"]) class ParentChildTestCase(unittest.TestCase): def setUp(self): """Write out a multi-save-frame file, read in again""" outstring = """ data_Toplevel _item_1 a save_1 _s1_item1 b save_12 _s12_item1 c save_ save_13 _s13_item1 d save_ save_ _item_2 e save_2 _s2_item1 f save_21 _s21_item1 g save_211 _s211_item1 h save_ save_212 _s212_item1 i save_ save_ save_22 _s22_item1 j save_ save_ save_toplevel _item_1 k save_ """ f = open('tests/save_test.cif','w') f.write(outstring) f.close() self.testcif = CifFile.CifFile('tests/save_test.cif',scoping='dictionary') def testGoodRead(self): """Check that there is a top level block""" self.failUnless('toplevel+' in [a[0] for a in self.testcif.child_table.items() if a[1].parent is None]) self.failUnless(self.testcif.child_table['toplevel'].parent == 'toplevel+') def testGetParent(self): """Check that parent is correctly identified""" self.failUnless(self.testcif.get_parent('212')=='21') self.failUnless(self.testcif.get_parent('12')=='1') def testGetChildren(self): """Test that our child blocks are constructed correctly""" p = self.testcif.get_children('1') self.failUnless(p.has_key('13')) self.failUnless(not p.has_key('1')) self.failUnless(p.get_parent('13')==None) self.failUnless(p['12']['_s12_item1']=='c') def testGetChildrenwithParent(self): """Test that the parent is included if necessary""" p = self.testcif.get_children('1',include_parent=True) self.failUnless(p.has_key('1')) self.failUnless(p.get_parent('13')=='1') def testSetParent(self): """Test that the parent is correctly set""" self.testcif.set_parent('1','211') q = self.testcif.get_children('1') self.failUnless('211' in q.keys()) def testChangeParent(self): """Test that a duplicated save frame is OK if the duplicate name is a data block""" self.failUnless('toplevel+' in self.testcif.keys()) self.failUnless(self.testcif.get_parent('1')=='toplevel+') def testRename1(self): """Test that re-identifying a datablock works""" self.testcif._rekey('2','timey-wimey') self.failUnless(self.testcif.get_parent('21')=='timey-wimey') self.failUnless(self.testcif.has_key('timey-wimey')) self.failUnless(self.testcif['timey-wimey']['_s2_item1']=='f') print(str(self.testcif)) def testRename2(self): """Test that renamng a block works""" self.testcif.rename('2','Timey-wimey') self.failUnless(self.testcif.has_key('timey-wimey')) self.failUnless(self.testcif.child_table['timey-wimey'].block_id=='Timey-wimey') def testUnlock(self): """Test that unlocking will change overwrite flag""" self.testcif['2'].overwrite = False self.testcif.unlock() self.failUnless(self.testcif['2'].overwrite is True) class DDLmTestCase(unittest.TestCase): def setUp(self): """Write out a file, then read it in again.""" teststr1_2 = """ #A test CIF file, grammar version 1.2 nonconformant data_Test _item_1 'A simple item' _item_2 '(Bracket always ok in quotes)' _item_3 (can_have_bracket_here_if_1.2) _item_4 This_is_so_wrong?*~ """ goodstr1_2 = """ #A test CIF file, grammar version 1.2 conformant with nested save frames data_Test _name.category_id CIF_DIC _name.object_id CIF_CORE _import.get [{"save":'EXPERIMENTAL', "file":'core_exptl.dic', "mode":'full' }, {"save":'DIFFRACTION', "file":'core_diffr.dic', "mode":'full' }, {"save":'STRUCTURE', "file":'core_struc.dic', "mode":'full' }, {"save":'MODEL', "file":'core_model.dic', "mode":'full' }, {"save":'PUBLICATION', "file":'core_publn.dic', "mode":'full' }, {"save":'FUNCTION', "file":'core_funct.dic', "mode":'full' }] save_Savelevel1 _item_in_save [1,2,3,4] save_saveLevel2 _item_in_inside_save {"hello":"goodbye","e":"mc2"} save_ save_ _test.1 {"piffle":poffle,"wiffle":3,'''woffle''':9.2} _test_2 {"ping":[1,2,3,4],"pong":[a,b,c,d]} _test_3 {"ppp":{'qqq':2,'poke':{'joke':[5,6,7],'jike':[{'aa':bb,'cc':dd},{'ee':ff,"gg":100}]}},"rrr":[11,12,13]} _triple_quote_test '''The comma is ok if, the quotes are ok''' _underscore_test underscores_are_allowed_inside_text """ f = open("tests/test_1.2","w") f.write(teststr1_2) f.close() f = open("tests/goodtest_1.2","w") f.write(goodstr1_2) f.close() def tearDown(self): try: os.remove("tests/test_1.2") os.remove("tests/goodtest_1.2") os.remove("tests/newgoodtest_1.2.cif") os.remove("tests/cif2goodtest_1.2.cif") except: pass def testold(self): """Read in 1.2 nonconformant file; should fail""" try: f = CifFile.ReadCif("tests/test_1.2",grammar="STAR2") except CifFile.StarError: pass def testgood(self): """Read in 1.2 conformant file: should succeed""" f = CifFile.ReadCif("tests/goodtest_1.2",grammar="STAR2") def testTables(self): """Test that DDLm tables are properly parsed""" f = CifFile.ReadCif("tests/goodtest_1.2",grammar="STAR2") self.failUnless(f["test"]["_test.1"]["wiffle"] == '3') def testTables2(self): """Test that a plain table is properly parsed""" f = CifFile.ReadCif("tests/goodtest_1.2",grammar="STAR2") self.failUnless(f["test"]["_import.get"][0]["file"] == 'core_exptl.dic') def testTables3(self): """Test that a nested structure is properly parsed""" f = CifFile.ReadCif("tests/goodtest_1.2",grammar="STAR2") self.failUnless(f["test"]["_test_3"]["ppp"]["poke"]["jike"][1]["gg"]=='100') def testTripleQuote(self): """Test that triple quoted values are treated correctly""" f = CifFile.ReadCif("tests/goodtest_1.2",grammar="STAR2") print(f["test"]["_triple_quote_test"]) self.failUnless(f["test"]["_triple_quote_test"][:9] == 'The comma') def testRoundTrip(self): """Test that a DDLm file can be read in, written out and read in again""" f = CifFile.ReadCif("tests/goodtest_1.2",grammar="STAR2") g = open("tests/newgoodtest_1.2.cif","w") g.write(str(f)) g.close() h = CifFile.ReadCif("tests/newgoodtest_1.2.cif",grammar="STAR2") #print(h['Test']) #print(h['Test']['_import.get']) #print(h['Test']['_import.get'][2]) #print(h['Test']['_import.get'][2]['file']) self.failUnless(h['Test']['_import.get'][2]['file']=='core_struc.dic') def testUnNest(self): """Test that we can convert a nested save frame STAR2 file to a non-nested file""" f = CifFile.ReadCif("tests/goodtest_1.2",grammar="STAR2") g = open("tests/cif2goodtest_1.2.cif","w") f.set_grammar("2.0") g.write(str(f)) h = CifFile.ReadCif("tests/cif2goodtest_1.2.cif") ########## # # Test DDLm imports # ########## class DDLmImportCase(unittest.TestCase): def setUp(self): self.testdic = CifFile.CifDic("dictionaries/cif_core_ddlm.dic",grammar="2.0",do_dREL=False) self.lightdic = CifFile.CifDic("dictionaries/cif_core_ddlm.dic",grammar="2.0", do_imports='contents',heavy=False,do_dREL=False) def testHeavyImport(self): """Test that enumerated types were imported correctly""" pp = self.testdic['_atom_type.radius_bond'] self.failUnless(pp.has_key('_enumeration_default.index')) c_pos = pp['_enumeration_default.index'].index('C') self.assertEqual(pp['_enumeration_default.value'][c_pos],'0.77') def testLightImport(self): """Test that light importation succeeds""" pp = self.lightdic['_atom_type.radius_bond'] self.failUnless(pp.has_key('_enumeration_default.index')) c_pos = pp['_enumeration_default.index'].index('C') self.assertEqual(pp['_enumeration_default.value'][c_pos],'0.77') def testLightFullImport(self): """Test that we properly import nested dictionaries""" nested_dic = CifFile.CifDic("dictionaries/cif_nested.dic",grammar="2.0", do_imports='Full',do_dREL=False,heavy=False) self.failUnless(nested_dic['_refine_diff.density_max']['_enumeration.range']=='-100.:') self.failUnless('_pd_refln.phase_id' in nested_dic['refln']['_category_key.name']) ############################################################## # # Test dictionary type # ############################################################## #ddl1dic = CifFile.CifDic("dictionaries/cif_core.dic",scantype="flex",do_minimum=True) class DictTestCase(unittest.TestCase): def setUp(self): self.ddldic = CifFile.CifDic("tests/ddl.dic",grammar='2.0',scoping='dictionary',do_minimum=True) #small DDLm dictionary def tearDown(self): try: os.remove("test_dic_write.cif") except: pass def testnum_and_esd(self): """Test conversion of numbers with esds""" testnums = ["5.65","-76.24(3)","8(2)","6.24(3)e3","55.2(2)d4"] res = [CifFile.get_number_with_esd(a) for a in testnums] print(repr(res)) self.failUnless(res[0]==(5.65,None)) self.failUnless(res[1]==(-76.24,0.03)) self.failUnless(res[2]==(8,2)) self.failUnless(res[3]==(6240,30)) self.failUnless(res[4]==(552000,2000)) def testdot(self): """Make sure a single dot is skipped""" res1,res2 = CifFile.get_number_with_esd(".") self.failUnless(res1==None) def testCategoryRename(self): """Test that renaming a category works correctly""" self.ddldic.change_category_name('Description','Opisanie') self.failUnless(self.ddldic.has_key('opisanie')) self.failUnless(self.ddldic['opisanie']['_name.object_id']=='Opisanie') self.failUnless(self.ddldic.has_key('opisanie.text')) self.failUnless(self.ddldic['opisanie.text']['_name.category_id']=='Opisanie') self.failUnless(self.ddldic['opisanie.text']['_definition.id']=='_Opisanie.text') self.failUnless(self.ddldic.has_key('description_example')) def testChangeItemCategory(self): """Test that changing an item's category works""" self.ddldic.change_category('_description.common','type') self.failUnless('_type.common' in self.ddldic) self.failUnless('_description.common' not in self.ddldic) self.failUnless(self.ddldic['_type.common']['_name.category_id'].lower()=='type') self.failUnless(self.ddldic.get_parent('_type.common')=='type') def testChangeCategoryCategory(self): """Test that changing a category's category works""" self.ddldic.change_category('description_example','attributes') self.failUnless(self.ddldic['description_example']['_name.category_id'].lower()=='attributes') self.failUnless(self.ddldic.get_parent('description_example')=='attributes') def testChangeName(self): """Test that changing the object_id works""" self.ddldic.change_name('_description.common','uncommon') self.failUnless('_description.uncommon' in self.ddldic) self.failUnless('_description.common' not in self.ddldic) self.failUnless(self.ddldic['_description.uncommon']['_name.object_id']=='uncommon') self.failUnless(self.ddldic['_description.uncommon']['_definition.id']=='_description.uncommon') def testNewCategory(self): """Test that we can add a new category""" self.ddldic.add_category('brand-new') self.failUnless('brand-new' in self.ddldic) self.failUnless(self.ddldic['brand-new']['_name.object_id']=='brand-new') self.failUnless(self.ddldic.get_parent('brand-new').lower()=='ddl_dic') self.failUnless(self.ddldic['brand-new']['_name.category_id'].lower()=='attributes') def testNewDefinition(self): """Test that we can add a new definition""" realname = self.ddldic.add_definition('_junkety._junkjunk','description') print('Real name for new definition is %s' % realname) self.failUnless('_description.junkjunk' in self.ddldic) self.failUnless(self.ddldic['_description.junkjunk']['_name.category_id'].lower()=='description') self.failUnless(self.ddldic['_description.junkjunk']['_name.object_id']=='junkjunk') self.failUnless(self.ddldic['_description.junkjunk']['_definition.id']=='_description.junkjunk') def testNewDanglerDef(self): """Test that we can add a new definition with external category""" self.ddldic.add_definition('_junkety._junkjunk','external_cat',allow_dangler=True) self.failUnless('_external_cat.junkjunk' in self.ddldic) self.failUnless(self.ddldic['_external_cat.junkjunk']['_name.category_id'].lower()=='external_cat') self.failUnless(self.ddldic['_external_cat.junkjunk']['_name.object_id']=='junkjunk') self.failUnless(self.ddldic['_external_cat.junkjunk']['_definition.id']=='_external_cat.junkjunk') def testNewDanglerCat(self): """Test that we can add a new category with external parent""" self.ddldic.add_category('internal_cat','atom_site',allow_dangler=True) self.failUnless('internal_cat' in self.ddldic) self.failUnless(self.ddldic['internal_cat']['_name.object_id']=='internal_cat') self.failUnless(self.ddldic.get_parent('internal_cat').lower()=='ddl_dic') self.failUnless(self.ddldic['internal_cat']['_name.category_id'].lower()=='atom_site') def testDeleteDefinition(self): """Test that we can delete a definition""" self.ddldic.remove_definition('_alias.deprecation_date') self.failUnless('_alias.deprecation_date' not in self.ddldic) def testDeleteCategory(self): """test that we can delete whole categories""" self.ddldic.remove_definition('description') self.failUnless('description' not in self.ddldic) self.failUnless('description_example' not in self.ddldic) def testWriteDic(self): """Test that we can write a dictionary after adding a category""" self.ddldic.add_definition('_junkety._junkjunk_','description') self.ddldic.set_grammar('2.0') final_str = str(self.ddldic) #should not fail cwd = os.getcwd() ffurl = os.path.join(cwd,"tests/test_dic_write.cif") ff = open(ffurl,"w") ff.write(final_str) ff.close() incif = CifFile.CifDic("file:"+ffurl,grammar='2.0',do_minimum=True) self.failUnless(incif.has_key('_description.junkjunk')) def testSemanticChildren(self): """Test that we can obtain the semantic children of a category""" children = self.ddldic.ddlm_immediate_children('enumeration_set') self.failUnless('_enumeration_set.xref_dictionary' in children) children = self.ddldic.ddlm_immediate_children('enumeration') self.failUnless('enumeration_set' in children) def testDanglers(self): """Test that we correctly locate missing categories""" self.ddldic['_description.text'].overwrite = True self.ddldic['_description.text']['_name.category_id'] = 'NNN' p = self.ddldic.ddlm_danglers() self.failUnless('_description.text' in p) self.failUnless('ddl_dic' not in p) self.failUnless('attributes' not in p) def testAllChildren(self): """Test that we can pick up all children""" children = self.ddldic.ddlm_all_children('description') self.failUnless('_description_example.detail' in children) def testDanglerChildren(self): """Test that danglers are found when outputting""" self.ddldic.add_definition('_junkety._junkjunk','external_cat',allow_dangler=True) self.ddldic.add_category('some_other_cat','atom_site',allow_dangler=True) self.ddldic.add_definition('_xxx.more_junk','some_other_cat') names = self.ddldic.get_full_child_list() self.failUnless('some_other_cat' in names) self.failUnless('_external_cat.junkjunk' in names) self.failUnless('_some_other_cat.more_junk' in names) def testFunnyLayout(self): """Test that having some of the data block at the end is OK""" good_read = CifFile.CifDic("tests/ddl_rearranged.dic",grammar="2.0",scoping="dictionary",do_minimum=True) # now for some value testing class DDLmValueTestCase(unittest.TestCase): def setUp(self): filedata = """ data_testblock _float.value 4.2 _hex.value 0xA2 _list1.value [1.2, 2.3, 4.5] _list2.value [['i',4.2],['j',1.5],['lmnop',-4.5]] _matrix.value [[1,2,3],[4,5,6],[7,8,9]] """ p = open('tests/ddlm_testdata','w') p.write(filedata) p.close() self.testblock = CifFile.CifFile('tests/ddlm_testdata',grammar="STAR2")['testblock'] def tearDown(self): os.remove("tests/ddlm_testdata") def testTypeInterpretation(self): """Test that we decode DDLm type.contents correctly""" import CifFile.TypeContentsParser as t p = t.TypeParser(t.TypeParserScanner('List(Real,Real,Real)')) q = getattr(p,"input")() print(repr(q)) self.failUnless(q == ['Real','Real','Real']) p = t.TypeParser(t.TypeParserScanner('List(Real,List(Integer,Real),Real)')) q = getattr(p,"input")() print(repr(q)) self.failUnless(q == ['Real',['Integer','Real'],'Real']) def testSingleConversion(self): namedef = CifFile.CifBlock() namedef['_type.container'] = 'Single' namedef['_type.contents'] = 'Real' result = CifFile.convert_type(namedef)(self.testblock['_float.value']) self.failUnless(result == 4.2) def testListConversion(self): namedef = CifFile.CifBlock() namedef['_type.container'] = 'List' namedef['_type.contents'] = 'List(Text,Real)' namedef['_type.dimension'] = CifFile.StarList([3]) result = CifFile.convert_type(namedef)(self.testblock['_list2.value']) print('Result: ' + repr(result)) self.failUnless(result == [['i',4.2],['j',1.5],['lmnop',-4.5]]) def testSimpleListConversion(self): namedef = CifFile.CifBlock() namedef['_type.container'] = 'List' namedef['_type.contents'] = 'Real' namedef['_type.dimension'] = CifFile.StarList([3]) result = CifFile.convert_type(namedef)(self.testblock['_list1.value']) self.assertEqual(result, [1.2, 2.3, 4.5]) def testMatrixConversion(self): namedef = CifFile.CifBlock() namedef['_type.container'] = 'Matrix' namedef['_type.contents'] = 'Integer' result = CifFile.convert_type(namedef)(self.testblock['_matrix.value']) self.failUnless(result[1][2] == 6) def testValuesReturned(self): """Test that values are returned transparently converted when a dictionary is supplied""" pass ############################################################## # # Validation testing # ############################################################## # We first test single item checking class DDL1TestCase(unittest.TestCase): def setUp(self): self.ddl1dic = CifFile.CifDic("dictionaries/cif_core.dic") #items = (("_atom_site_label","S1"), # ("_atom_site_fract_x","0.74799(9)"), # ("_atom_site_adp_type","Umpe"), # ("_this_is_not_in_dict","not here")) bl = CifFile.CifBlock() self.cf = CifFile.ValidCifFile(dic=self.ddl1dic) self.cf["test_block"] = bl self.cf["test_block"].AddCifItem(("_atom_site_label", ["C1","Cr2","H3","U4"])) def tearDown(self): del self.cf def testUnknownItem(self): """Test that an unknown item returns a key error""" try: a = self.ddl1dic["_this_is_not_defined"] except KeyError: pass else: self.fail() def testItemType(self): """Test that types are correctly checked and reported""" #numbers self.cf["test_block"]["_diffrn_radiation_wavelength"] = "0.75" try: self.cf["test_block"]["_diffrn_radiation_wavelength"] = "moly" except CifFile.ValidCifError: pass else: self.fail() def testItemEsd(self): """Test that non-esd items are not allowed with esds""" #numbers try: self.cf["test_block"]["_chemical_melting_point_gt"] = "1325(6)" except CifFile.ValidCifError: pass else: self.fail() def testItemEnum(self): """Test that enumerations are understood""" self.cf["test_block"]["_diffrn_source_target"]="Cr" try: self.cf["test_block"]["_diffrn_source_target"]="2.5" except CifFile.ValidCifError: pass else: self.fail() def testItemRange(self): """Test that ranges are correctly handled""" self.cf["test_block"]["_diffrn_source_power"] = "0.0" self.cf["test_block"]["_diffrn_standards_decay_%"] = "98" def testItemLooping(self): """test that list yes/no/both works""" pass def testListReference(self): """Test that _list_reference is handled correctly""" #can be both looped and unlooped; if unlooped, no need for ref. self.cf["test_block"]["_diffrn_radiation_wavelength"] = "0.75" try: self.cf["test_block"].AddCifItem((( "_diffrn_radiation_wavelength", "_diffrn_radiation_wavelength_wt"),(("0.75","0.71"),("0.5","0.1")))) except CifFile.ValidCifError: pass else: self.fail() def testUniqueness(self): """Test that non-unique values are found""" # in cif_core.dic only one set is available try: self.cf["test_block"].AddCifItem((( "_publ_body_label", "_publ_body_element"), ( ("1.1","1.2","1.3","1.2"), ("section","section","section","section") ))) except CifFile.ValidCifError: pass else: self.fail() def testParentChild(self): """Test that non-matching values are reported""" self.assertRaises(CifFile.ValidCifError, self.cf["test_block"].AddCifItem, (("_geom_bond_atom_site_label_1","_geom_bond_atom_site_label_2"), [["C1","C2","H3","U4"], ["C1","Cr2","H3","U4"]])) # now we test that a missing parent is flagged # self.assertRaises(CifFile.ValidCifError, # self.cf["test_block"].AddCifItem, # (("_atom_site_type_symbol","_atom_site_label"), # [["C","C","N"],["C1","C2","N1"]])) def testReport(self): CifFile.validate_report(CifFile.Validate("tests/C13H2203_with_errors.cif",dic=self.ddl1dic)) class DDLmDicTestCase(unittest.TestCase): """Test validation of DDLm dictionaries""" def setUp(self): testdic_string = r"""#\#CIF_2.0 #\#CIF_2.0 ############################################################################## # # # DDLm REFERENCE DICTIONARY # # # ############################################################################## data_DDL_DIC _dictionary.title DDL_DIC _dictionary.class Reference _dictionary.version 3.11.08 _dictionary.date 2015-01-28 _dictionary.uri www.iucr.org/cif/dic/ddl.dic _dictionary.ddl_conformance 3.11.08 _dictionary.namespace DdlDic _description.text ; This dictionary contains the definitions of attributes that make up the DDLm dictionary definition language. It provides the meta meta data for all CIF dictionaries. ; save_ATTRIBUTES _definition.id ATTRIBUTES _definition.scope Category _definition.class Head _definition.update 2011-07-27 _description.text ; This category is parent of all other categories in the DDLm dictionary. ; _name.object_id ATTRIBUTES save_ #============================================================================ save_ALIAS _definition.id ALIAS _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The attributes used to specify the aliased names of definitions. ; _name.category_id ATTRIBUTES _name.object_id ALIAS _category.key_id '_alias.definition_id' loop_ _category_key.name '_alias.definition_id' save_ save_alias.definition_id _definition.id '_alias.definition_id' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Identifier tag of an aliased definition. ; _name.category_id alias _name.object_id definition_id _type.purpose Key _type.source Assigned _type.container Single _type.contents Tag save_ save_definition.scope _definition.id '_definition.scope' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The extent to which a definition affects other definitions. ; _name.category_id definition _name.object_id scope _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail _description.common Dictionary 'applies to all defined items in the dictionary' 'whoops' Category 'applies to all defined items in the category' 'not' Item 'applies to a single item definition' 'allowed' _enumeration.default Item save_ """ f = open('tests/ddlm_valid_test.cif2','w') f.write(testdic_string) f.close() self.testcif = CifFile.CifFile('tests/ddlm_valid_test.cif2',grammar='auto') self.refdic = CifFile.CifDic('dictionaries/ddl.dic',grammar='auto') def tearDown(self): os.remove('tests/ddlm_valid_test.cif2') def testMandatory(self): """Test that missing mandatory items are found""" del self.testcif['alias.definition_id']['_name.category_id'] result = self.refdic.run_block_validation(self.testcif['alias.definition_id']) self.failUnless(dict(result['whole_block'])['check_mandatory_items']['result']==False) def testProhibited(self): """Test that prohibited items are found""" self.testcif['alias']['_enumeration_set.state'] = [1,2,3,4] result = self.refdic.run_block_validation(self.testcif['alias']) self.failUnless(dict(result['whole_block'])['check_prohibited_items']['result']==False) def testUnlooped(self): """Test that unloopable data items are found""" result = self.refdic.run_loop_validation(self.testcif['definition.scope'].loops[1]) self.failUnless(dict(result['_enumeration_set.state'])['validate_looping_ddlm']['result']==False) def testWrongLoop(self): """Test that non-co-loopable data items are found""" del self.testcif['definition.scope']['_description.common'] #get rid of bad one self.testcif['definition.scope']['_description_example.case'] = [1,2,3] self.testcif['definition.scope'].CreateLoop(['_enumeration_set.state', '_enumeration_set.detail', '_description_example.case']) loop_no = self.testcif['definition.scope'].FindLoop('_enumeration_set.state') result = self.refdic.run_loop_validation(self.testcif['definition.scope'].loops[loop_no]) self.failUnless(dict(result['_enumeration_set.state'])['validate_loop_membership']['result']==False) def testUnKeyed(self): """Test that a missing key is found""" del self.testcif['definition.scope']['_description.common'] del self.testcif['definition.scope']['_enumeration_set.state'] result = self.refdic.run_loop_validation(self.testcif['definition.scope'].loops[1]) self.failUnless(dict(result['_enumeration_set.detail'])['validate_loop_key_ddlm']['result']==False) def testNotMissingKey(self): """Test that a key that should be present is detected""" result = self.refdic.run_loop_validation(self.testcif['definition.scope'].loops[1]) print(repr(result)) self.failUnless(dict(result['_enumeration_set.state'])['validate_loop_key_ddlm']['result']==True) class FakeDicTestCase(unittest.TestCase): # we test stuff that hasn't been used in official dictionaries to date. def setUp(self): self.testcif = CifFile.CifFile("dictionaries/novel_test.cif") def testTypeConstruct(self): self.assertRaises(CifFile.ValidCifError,CifFile.ValidCifFile, diclist=["dictionaries/novel.dic"],datasource=self.testcif) class DicEvalTestCase(unittest.TestCase): def setUp(self): testdic = CifFile.CifDic("dictionaries/cif_core_ddlm.dic",grammar="auto") c_old = CifFile.CifFile("tests/drel/nick_old.cif",grammar="2.0") c_new = CifFile.CifFile("tests/drel/nick_new.cif",grammar="2.0") self.fb = c_new['saly2'] self.fb.assign_dictionary(testdic) self.fb_old = c_old['saly2'] self.fb_old.assign_dictionary(testdic) def check_value(self,dataname,scalar=True): """Generic check of value""" target = self.fb[dataname] del self.fb[dataname] result = self.fb[dataname] print("Result: {!r} Target: {!r}".format(result,target)) if scalar: self.failUnless(abs(float(target)-float(result))<0.01) else: self.assertEqual(target,result,"Target = %s, Result = %s" % (repr(target),repr(result))) def testCellVolume(self): self.check_value('_cell.volume') @unittest.expectedFailure def testNoInCell(self,scalar=False): self.check_value('_atom_type.number_in_cell',scalar=False) def testDensity(self): self.check_value('_exptl_crystal.density_diffrn') @unittest.expectedFailure def testReflnF(self): self.check_value('_refln.F_calc',scalar=False) def testCalcOldAlias(self): """Test that a calculation is performed for an old dataname""" target = self.fb['_cell.volume'] print("CalcOldAlias target is {!r}".format(target)) del self.fb['_cell.volume'] self.failUnless(abs(self.fb['_cell_volume']-float(target))<0.01) def testFullCalcAlias(self): """Test that a calculation is performed if dependent datanames have aliased values""" del self.fb_old['_relfn.F_calc'] result = self.fb_old['_refln.F_calc'] def testEigenSystem(self): """Test that question marks are seen as missing values""" self.fb.provide_value = True result = self.fb['_model_site.adp_eigen_system'] print('adp eigensystem is: ' + repr(result)) def testCategoryMethod(self): """Test that a category method calculates and updates""" # delete pre-existing values del self.fb['_model_site.adp_eigen_system'] del self.fb["_model_site.label"] del self.fb["_model_site.symop"] self.fb.provide_value = True result = self.fb['model_site'] self.fb.provide_value = False print('**Updated block:') print(str(self.fb)) self.failUnless(self.fb.has_key('_model_site.Cartn_xyz')) self.failUnless(self.fb.has_key('_model_site.mole_index')) def testEmptyKey(self): """Test that empty keys are not stored""" del self.fb['_atom_type_scat.symbol'] del self.fb['_atom_type_scat.dispersion_real'] del self.fb['_atom_type_scat.dispersion_imag'] del self.fb['_atom_type_scat.source'] p = self.fb.GetKeyedSemanticPacket('O','atom_type') self.failUnless(not hasattr(p,'_atom_type_scat.symbol')) class DicStructureTestCase(unittest.TestCase): """Tests use of dictionary semantic information for item lookup""" def setUp(self): self.testdic = CifFile.CifDic("dictionaries/cif_core_ddlm.dic",grammar="auto") cc = CifFile.CifFile("tests/drel/nick.cif",grammar="STAR2") self.fb = cc["saly2"] self.fb.assign_dictionary(self.testdic) def testOldAlias(self): """Test finding an older form of a new dataname""" self.failUnless(self.fb['_symmetry.space_group_name_H_M']=='P_1_21/a_1') def testNewAlias(self): """Test finding a newer form of an old dataname""" self.failUnless(self.fb['_symmetry_space_group_name_Hall']=='-p_2yab') def testCatObj(self): """Test that we can obtain a name by category/object specification""" target = self.testdic.get_name_by_cat_obj('atom_type','Cromer_Mann_coeffs') self.assertEqual(target,'_atom_type_scat.Cromer_Mann_coeffs') target = self.testdic.get_name_by_cat_obj('cell','volume') self.assertEqual(target,'_cell.volume') def testCatKey(self): """Test that we get a complete list of keys for child categories""" target = self.testdic.cat_key_table self.assertEqual(target['atom_site'],[['_atom_site.label'],['_atom_site_aniso.label']]) def testEquivKey(self): """Test that we can identify equivalent key datanames""" target = self.testdic.key_equivs self.assertEqual(target['_atom_site_aniso.label'],['_atom_site.label']) def testChildPacket(self): """Test that a case-insensitive child packet is included in attributes of parent category""" target = self.fb.GetKeyedSemanticPacket("o2",'atom_site') self.failUnless(hasattr(target,'_atom_site_aniso.u_23')) self.assertEqual(getattr(target,'_atom_site_aniso.U_33'),'.040(3)') @unittest.skip("Functionality not yet implemented") def testChildPacketMultiKey(self): """Test that a case-insensitive child packet is included in attributes of parent category using the compound key routine""" target = self.fb.GetMultiKeyedSemanticPacket({'_atom_site.label':("o2",True)},'atom_site') self.assertEqual(getattr(target,'_atom_site_aniso.U_33'),'.040(3)') self.failUnless(hasattr(target,'_atom_site_aniso.u_23')) def testPacketCalcs(self): """Test that a star packet can calculate missing values""" target = self.fb.GetKeyedSemanticPacket("O",'atom_type') rad = getattr(target,'_atom_type.radius_bond') self.assertEqual(rad,0.74) def testEnumDefault(self): """Test that we can obtain enumerated values""" target = self.fb['_atom_type.radius_bond'] self.failUnless(0.77 in target) def testCatObjKey(self): """Test that keys are correctly handled by the cat/obj table""" self.assertEqual(self.testdic.get_name_by_cat_obj('atom_site','label'),"_atom_site.label") def testRepeatedName(self): """Test that a repeated object_id is handled correctly""" self.assertEqual(self.testdic.cat_obj_lookup_table[('atom_site','type_symbol')], ['_atom_site.type_symbol','_atom_site_aniso.type_symbol']) def testPrintOut(self): """Test that a block with dictionary attached can print(out string values""" print(self.fb) def pullbacksetup(self): """Initial steps when setting up a pullback""" dic_info = CifFile.CifDic("tests/full_demo_0.0.6.dic",grammar="auto") start_data = CifFile.CifFile("tests/multi-image-test.cif",grammar="auto") start_data = start_data['Merged_scans'] start_data.assign_dictionary(dic_info) return start_data def unpullbacksetup(self): """Initial values when setting up a pullback""" dic_info = CifFile.CifDic("tests/full_demo_0.0.6.dic",grammar="auto") start_data = CifFile.CifFile("tests/multi-image-test.cif.pulled_back",grammar="auto") start_data = start_data['Merged_scans'] start_data.assign_dictionary(dic_info) return start_data def testPullBack(self): """Test construction of a category that is pulled back from other categories""" start_data = self.pullbacksetup() q = start_data['_diffrn_detector_monolithic_element.key'] p = start_data['_diffrn_detector_monolithic_element.detector_id'] print('p,q = ' + repr(p) + '\n' + repr(q)) self.failUnless(q==[['element1','adscq210-sn457']]) self.failUnless(p==['ADSCQ210-SN457']) def testMultiPullback(self): """Test that pullbacks with multiple matches work properly""" start_data = self.pullbacksetup() q = start_data['_full_frame.id'] r = start_data['_full_frame.detector_element_id'] print('Frames from monolithic detector:' + repr(q)) self.failUnless(['scan1','frame1'] in q) self.failUnless(['scan1','frame3'] in q) def testIntegerFilter(self): """Test construction of a block that is filtered from another category""" start_data = self.pullbacksetup() q = start_data['_diffrn_detector_monolithic.id'] self.failUnless(q == ['ADSCQ210-SN457']) def testTextFilter(self): """Test construction of a block that is filtered using a text string""" start_data = self.pullbacksetup() q = start_data['_detector_axis.id'] print('q is ' + repr(q)) self.failUnless(['detector_y','detector'] in q) self.failUnless(['goniometer_phi','goniometer'] not in q) def testPopulateFromPullback(self): """Test population of a category with id items from a pulled-back category""" start_data = self.unpullbacksetup() q = start_data['_diffrn_data_frame.key'] self.failUnless(['SCAN1','FRAME1'] in q) self.failUnless(['SCAN1','Frame3'] in q) def testPopulateFromFilter(self): """Test population of a category that has been filtered""" start_data = self.unpullbacksetup() q = start_data['_diffrn_detector.id'] r = start_data['_diffrn_detector.number_of_elements'] print('q,r = ' + repr(q) + ' , ' + repr(r)) self.failUnless(q==['ADSCQ210-SN457']) self.failUnless(r == [1]) def testPopulateFromMultiFilters(self): """Test population of a category that is filtered into multiple streams""" start_data = self.unpullbacksetup() q = start_data['_axis.key'] print('q ends up as:' + repr(q)) self.failUnless(['detector_x','detector'] in q) self.failUnless(['GONIOMETER_PHI','goniometer'] in q) def testPopulateNonIDFromFilter(self): """Test that duplicate datanames are populated""" start_data = self.unpullbacksetup() q = start_data['_diffrn_data_frame.binary_id'] self.failUnless('3' in q) class BlockOutputOrderTestCase(unittest.TestCase): def tearDown(self): try: os.remove("tests/order_test.cif") os.remove("tests/round_trip_test.cif") except: pass def testOutputOrder(self): outstrg = r"""#\#CIF_2.0 data_testa _item1 1 data_testb _item2 2 data_testc _item3 3 data_testd _item4 4 """ f = open("tests/order_test.cif","w") f.write(outstrg) f.close() q = CifFile.CifFile("tests/order_test.cif",grammar="auto") print(repr(q.block_input_order)) self.failUnless(q.block_input_order[1] == "testb") f = open("tests/round_trip_test.cif","w") f.write(str(q)) if __name__=='__main__': #suite = unittest.TestLoader().loadTestsFromTestCase(DicEvalTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(SimpleWriteTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(FileWriteTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(GrammarTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(DicStructureTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(BasicUtilitiesTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(BlockRWTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(BlockOutputOrderTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(SyntaxErrorTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(LoopBlockTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(BlockChangeTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(DDLmValueTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(DDLmImportCase) #suite = unittest.TestLoader().loadTestsFromTestCase(DDL1TestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(DDLmDicTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(TemplateTestCase) #suite = unittest.TestLoader().loadTestsFromTestCase(DictTestCase) #unittest.TextTestRunner(verbosity=2).run(suite) unittest.main() pycifrw-4.4.6/check_manylinux_package.py000077500000000000000000000004271452033532300204240ustar00rootroot00000000000000#!/usr/bin/python3 # This short script makes sure that any wheel that we produce # will meet the 'manylinux' requirements of PEP513. # # For example, called 'check_manylinux_package show dist/pycifrw-4.2.1-cp35-cp35mu_linux_x86-64.whl' # from auditwheel import main main.main() pycifrw-4.4.6/dictionaries/000077500000000000000000000000001452033532300156655ustar00rootroot00000000000000pycifrw-4.4.6/dictionaries/cif_core.dic000066400000000000000000015757721452033532300201470ustar00rootroot00000000000000############################################################################## # # # CIF CORE DEFINITIONS # # -------------------- # # # # This dictionary contains the names and definitions of the Core data items # # recognised by the International Union of Crystallography for the exchange # # of data between laboratories and submissions to journals and databases. # # # # The STAR/DDL dictionary is available as the file "ddl_core.dic" # # located at URL ftp://ftp.iucr.org/pub/ddldic.c95 # # # # Copyright 2004 International Union of Crystallography # ############################################################################## data_on_this_dictionary _dictionary_name cif_core.dic _dictionary_version 2.3.1 _dictionary_update 2005-06-27 _dictionary_history ; 1991-05-27 Created from CIF Dictionary text. SRH 1991-05-30 Validated with CYCLOPS & CIF ms. SRH 1991-06-03 Adjustments to some definitions. SRH 1991-06-06 Adjustments a la B. McMahon. SRH 1991-06-18 Additions & some redefinitions. SRH 1991-07-04 Corrected 90:0 in *_detect_slit_. SRH 1991-09-20 Additions & some redefinitions. SRH 1991-09-20 Final published version. IUCr 1991-11-12 Add _diffrn_ambient_environment. SRH 1991-11-12 Allow 'c' for _atom_site_calc_flag. SRH 1993-02-23 Apply global_ and 'unknown' -> '?' SRH 1993-03-05 Changes resulting from MM dictionary. SRH 1993-05-20 Changes arising from new DDL commands. SRH 1993-08-05 Additional finetuning pre-Beijing. SRH 1993-12-22 Introductory sections added to categories. BMcM 1993-12-22 Additional categories from mm work: audit_author, citation, atom_sites_fract_tran_matrix. BMcM 1994-03-01 Add 'undef' to _refine_ls_hydrogen_treatment. BMcM 1994-03-01 Add '_publ_section_exptl_prep' and '*_refinement'. BMcM 1994-03-01 Add 'atom_site_aniso_ratio'. BMcM 1994-04-15 Comments from IDB on draft version for circulation. BMcM 1994-04-15 Added _publ_section_exptl_solution. BMcM 1994-07-14 Added B. H. Toby's suggested _diffrn_radiation_xray_symbol and _diffrn_radiation_xray_target. BMcM 1994-08-05 Revised definition for _diffrn_reflns_number (S.R. Hall). BMcM 1994-08-05 Added _atom_type_scat_length_neutron (B.H. Toby). BMcM 1994-10-13 Reworded _diffrn_standards_ a la S.R. Hall. BMcM 1994-10-13 Added _diffrn_radiation_probe for non-X-ray experiments. BMcM 1995-01-17 Rewording of definition of _chemical_melting_point. BMcM 1995-02-24 Changed text references to e.s.d to 'standard uncertainty'. BMcM 1995-07-08 Added _chemical_formula_iupac. BMcM 1995-07-09 Finally added _symmetry_equiv_pos_id. BMcM 1995-07-09 _units_extension, _units_conversion and _units_description superseded by _units and _units_detail. Suffixed datanames retained as separate entries. BMcM 1995-10-23 Added _refine_ls_R_Fsqd_factor and _refine_ls_R_I_factor BMcM 1996-03-25 Correlated with mmCIF release 0.8 BMcM 1996-05-16 Added some extra datanames for use by Acta: _publ_section_synopsis, _publ_section_title_footnote, _publ_author_footnote, _journal_paper_category, and various _journal_index_ categories BMcM 1996-05-20 Added geom_hbond category BMcM 1996-06-10 Datanames with suffixes to indicate units moved to a new compatibility dictionary cif_compat.dic BMcM 1996-06-10 Embarrassing _units_ stuff removed from geom_hbond BMcM 1996-06-10 _list_mandatory and _list_reference added to _publ_author_ datanames (where _list was given as "both") BMcM 1996-06-10 Added audit_conform category BMcM 1996-06-11 Added audit_link category BMcM 1996-06-11 Reworded _exptl_crystal_F_000 definition BMcM 1996-06-11 Added _atom_site_U_equiv_geom BMcM 1996-06-11 Added publ_body category BMcM 1996-06-27 Added examples for most of the remaining category overviews BMcM 1996-06-27 Added _journal_language BMcM 1996-06-28 Added area-detector definitions from mmCIF dictionary: _diffrn_measurement_device_details, *_specific and *_type; _diffrn_radiation_detector_details, *_specific, *_type; _diffrn_radiation_source_details, *_power, *_specific, *_target, *_type; reflns_shell category BMcM Added _refine_ls_d_res_high and *_low and changed wording of definitions for R factors to include these. BMcM Added 'h' and 'f' flags to _refln_observed_status. BMcM 1996-07-05 Some typos fixed and examples modified as suggested by P.Strickland and I.D.Brown. BMcM 1996-07-27 BMcM: Added example for _diffrn_orient_refln_[] from G. Madariaga U~ij~ changed to U^ij^ a la Nomenclature Commission Definition of _diffrn_ambient_environment changed to omit vacuum as a possible default environment Changed definitions of *_site_symmetry_* items to I.D.Brown's suggested wording. Compressed various journal indexing categories into one Changed upper enumeration values for _refln_symmetry_epsilon and _refln_symmetry_multiplicity to 48. Added references to deprecated use of B values. Modified descriptions of phone, fax number conventions _publ_manuscript_incl_ entries reworded for greater clarity and given individual data blocks Added _list_reference to _symmetry_equiv_pos_id and changed _list value to 'both' for *_as_xyz to allow the P1 case Added _atom_site_B_equiv_geom for completeness Modified definitions of _atom_sites_[Cartn,fract]_tran_vector_ Added _units stuff to _chemical_formula_weight_* and _exptl_crystal_density_ items Added *_theta, *_omega to _diffrn_orient_refln_angle_ Added 'q' to enumeration list for _diffrn_refln_scan_mode Reworded definition in _diffrn_scale_group_[] Permitted esd for _refln_phase_meas (necessitates splitting _refln_phase_ datablock in two) Added _type_conditions esd for _reflns_scale_meas_ 1996-07-28 BMcM: Added example for refln_scale_[] and second example for _refln_[] from Xtal test data set. Changed references to category names to CAPITALS. Merged CELL and CELL_MEASUREMENT categories. Added _units deg to all angle quantities. Renamed _citation_journal_coden_CAS as _citation_journal_abstract_id_CAS Removed _diffrn_measurement_device_details, *_specific, *_type, _diffrn_radiation_detector_details, *_specific, *_type, _diffrn_radiation_source_power, *_specific, *_target, *_type, pending full analysis of requirements for describing diffraction apparatus. Reworded _exptl_crystal_F_000 definition again 1996-08-03 Reworded _refine_ls_number_reflns definition a la S.R.Hall BMcM 1996-09-10 BMcM: Clarified _diffrn_attenuator_scale definition with help from SRH In _refln_symmetry_multiplicity, changed 'structure-factor value' to 'structure-factor magnitudes' Slight modification to _diffrn_reflns_number to exclude all systematic absences, not just those due to centring Removed footnote markers from example of _publ_section_title_footnote Added new example to SYMMETRY_EQUIV category to explain the use of _symmetry_equiv_pos_id Reworking of DIFFRN_RADIATION and DIFFRN_MEASUREMENT categories and introduction of DIFFRN_DETECTOR and DIFFRN_SOURCE a la I.D.Brown 1996-09-11 Corrected category assignment for _diffrn_standards_ items BMcM 1996-09-12 BMcM: Added _cell_id and _cell_measurement_refln_id Changed the term "id" to "identifier" in definitions Renamed _citation_journal_abstract_id_CAS as _citation_abstract_id_CAS Added _audit_block_code and changed definition of _audit_link_block_code to refer to it 1996-09-18 BMcM: Fine tuning of IDB's new DIFFRN categories: in DIFFRN_DETECTOR changed *_type to *_device and added *_device_type. Moved _diffrn_radiation_detector back to DIFFRN_RADIATION category with expanded definition. Reworded definitions of _diffrn_measurement_device and *_device_type. In DIFFRN_RADIATION changed enumeration range for *_polarisn_norm to -180:180 and added 'as viewed from the specimen' to the definition; also added 'Cu K-L~2,3~' to examples for *_type. Reworded definitions for _diffrn_refln_index and _diffrn_source_target, and changed _type of _diffrn_source_power to "numb". Introduced _diffrn_detector_dtime in the DIFFRN_DETECTOR category and restored _diffrn_radiation_detector_dtime to DIFFRN_RADIATION 1996-09-25 BMcM: Reworded definitions of _atom_site_disorder_assembly and *_group 1996-10-02 BMcM: Changed _symmetry_equiv_pos_id to _symmetry_equiv_pos_site_id in recognition of the technical meaning of 'position' in International Tables Addition of the names of the relevant units to definitions of _atom_type_scat_length_neutron, _exptl_crystal_size_, _geom_hbond_distance_, _refine_ls_d_res_high and *_low, _reflns_shell_d_res_high and *_low; and cosmetic expansion of units listed in the definitions for _diffrn_source_current, *_power and *_voltage Addition of '_related_function conversion' to _atom_site_B_equiv_geom and *_U_equiv_geom and _atom_site_B_iso_or_equiv and *_U_iso_or_equiv Examples for CELL_MEASUREMENT_REFLN and DIFFRN_REFLN from Gotzon Madariaga Renamed _atom_site_U_equiv_geom as _atom_site_U_equiv_geom_mean and likewise for *_B_* to increase the consistency of abbreviations, as suggested by I.D. Brown Added disorder example to the ATOM_SITE category description 1996-10-15 BMcM: Modified description of example for DIFFRN_REFLN Changed _enumeration_range of _atom_site_attached_hydrogens from 0:4 to 0:8 (cf CSD entry with refcode DUTMAG01) (PRE) Added '_enumeration_default cif' to _publ_body_format Changed underscores to spaces in the example for the Hall spacegroup symbol in data_symmetry_[] Deleted extraneous '_' in data_(_)citation_abstract_id_CAS 1996-10-27 BMcM: Changed psiscan to psi-scan at request of SRH 1996-11-05 BMcM: Changed _citation_book_coden_ISBN to _citation_book_id_ISBN, _citation_journal_coden_ASTM to _citation_journal_id_ASTM, _citation_journal_coden_CSD to _citation_journal_id_CSD, _citation_journal_coden_ISSN to _citation_journal_id_ISSN, and _citation_Medline_AN to _citation_database_id_Medline. Also modified description of CODEN in _citation_journal_id_ASTM and _database_journal_ASTM (suggested by PMDF) The phrase 'diffraction data' modified to 'intensities' in several places, some other cosmetic commas and enforcement of consistent lower-case units names (PMDF) Clarification of the definition for _diffrn_radiation_polarisn_norm (PMDF) Added 'constr' to _refine_ls_hydrogen_treatment (SRH) Corrected misassignment of category of _diffrn_radiation_detector_dtime (H.J.Bernstein) 1996-11-06 BMcM: Added "_list yes" to items in the REFLNS_SHELL category (IDB) Added "measured" to definition of _reflns_shell_number_unique_all Changed enumeration range for _diffrn_standards_decay_% to ":100" and added statement about negative values (PMDF/SRH) 1996-11-08 BMcM: _diffrn_radiation_detector, _diffrn_radiation_detector_dtime and _diffrn_radiation_source removed (these will be transferred to cif_compat.dic for compatibility with files conforming to the original dictionary) _diffrn_radiation_wavelength_* items moved to new category 1996-11-12 BMcM: Deleted _cell_id and _cell_measurement_refln_id, and clarified the intent of the CELL category in _cell_[] (PMDF) Some small rewordings of various _diffrn_* items due to B.H.Toby 1996-11-14 BMcM: Imposed consistency on the nomenclature of diffraction device data names: _diffrn_detector_device_type -> *_detector_type, _diffrn_measurement_device_details -> *_measurement_details, *_measurement_device_type -> *_measurement_type; introduction of _diffrn_source_device and parallel definitions. Existing *_measurement_details example moved to *_special_details (PMDF) 1996-11-21 BMcM: Reintroduced _diffrn_measurement_device_details, further tidying of data names thus: _diffrn_measurement_type -> *_device_type; _diffrn_detector_device and _diffrn_source_device both drop "_device" (PMDF) Added _journal_data_validation_number and _publ_requested_category to enable handling of CIF-access submissions by Acta Cryst. C 1996-11-23 A few typos fixed. BMcM 1996-11-24 BMcM: Added 'gaussian', 'multi-scan' and 'numerical' to enumeration list for _exptl_absorpt_correction_type (SRH) Added 'mixed' to enumeration list for _refine_ls_hydrogen_treatment (SRH) 1996-11-25 A few typos fixed (BMcM) 1996-11-27 BMcM: Removed looped _related_item from _publ_contact_author and reintroduced _diffrn_radiation_detector, *_dtime and _diffrn_radiation_source (see 1996-11-08) with "_related_function replace" as a preparation for using this mechanism further in version 2.1. 1996-11-27 Release version 2.0. IUCr 1997-01-20 BMcM: Some small changes thanks to PMDF. Double space after period at end of sentence changed to single space throughout; _citation_database_id_Medline _diffrn_detector_type moved to correct alphabetic sequence; space introduced between sentences in definition of _citation_journal_id_CSD; some other minor grammatical changes 1997-10-30 BMcM: (changes to align with Acta C Notes for Authors) Obsoleted *_obs_* entries in REFLNS and REFINE_LS categories and replaced with *_gt_*; obsoleted _refine_ls_shift/esd_ by _refine_ls_shift/su_; obsoleted _atom_site_thermal_displace_type by *_adp_type 1997-11-05 BMcM: (changes to align with Acta C Notes for Authors) Added _diffrn_detector_area_resol_mean, _diffrn_measured_fraction_theta_max and *_full, _diffrn_reflns_theta_full 1997-11-05 BMcM: Added _reflns_number_Friedel; changed various *_obs items in examples to *_gt equivalents and likewise for other obsoleted items 1997-11-24 BMcM: Slightly changed wording of _reflns_number_Friedel and _reflns_threshold_expression at suggestion of I.D.Brown. Modified definition of _refine_ls_abs_structure_Flack and changed the text of the example in category REFINE at the request of H.D.Flack. 1997-12-08 BMcM: Removed the phrase "(enantiomorph or polarity)" from _refine_ls_abs_structure_Flack and *_Rogers because "absolute structure" is a phrase uniquely defined (H.D.Flack) 1997-12-08 BMcM: Several instances of \s changed to u 1997-12-08 BMcM: Modified definitions of _reflns_number_total and *_Friedel (after H.D.Flack) to clarify the distinction between crystal-class and Laue-symmetry independent reflection sets 1997-12-08 BMcM: Added _chemical_absolute_configuration and _chemical_optical_rotation (H.D.Flack) 1998-08-04 BMcM: Moved _diffrn_pressure_history and _diffrn_thermal_history from draft msCIF dictionary to core as _exptl_crystal_pressure_history and _exptl_crystal_thermal_history (G. Madariaga/I.D.Brown) Moved _diffrn_symmetry_description and REFINE_LS_CLASS from draft msCIF dictionary to core (G. Madariaga/I.D.Brown) 1998-08-04 BMcM: Minor rewordings of _refine_ls_R_Fsqd_factor, _refine_ls_R_I_factor, various definitions referring to F_calc in electrons, and _reflns_shell_number_unique_* (I.D.Brown) 1998-08-04 BMcM: added _reflns_Friedel_coverage (H.D.Flack/S.R.Hall) 1998-08-04 BMcM: changed formula for F(000) (from F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^ to F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^ ) (H.D.Flack) 1998-08-04 BMcM: added 'syn' and 'unk' as enumerations to _chemical_absolute_configuration (H.D.Flack/A.Linden) 1998-09-02 BMcM: added _exptl_crystal_size_length and modified slightly the definition of _exptl_crystal_size_ (W.Clegg/I.D.Brown) Added _diffrn_attenuator_material (I.D.Brown) Added sentence explaining the physical meaning of the _enumeration_range to _refine_ls_abs_structure_Flack (H.D.Flack) Some rewording in _chemical_absolute_configuration implying that for absolute configuration determination the measurement and reporting of the optical rotation in solution are considered mandatory. (H.D.Flack) Some rewording in _reflns_number_total and *_gt to clarify the inclusion of Friedel reflections; addition of _reflns_Friedel_coverage; deletion of _reflns_number_Friedel (H.D.Flack/S.R.Hall) Further minor rewording to _reflns_shell_number_unique_all, *_gt, *_obs (H.D.Flack) 1998-09-10 BMcM: transferred _diffrn_reflns_number_of_classes and the categories DIFFRN_REFLNS_CLASS, REFLNS_CLASS and REFLNS_SHELL_CLASS from the draft msCIF dictionary; added _diffrn_refln_class_code and _refln_class_code to link individual reflections to their related categories. 1998-12-08 BMcM: implemented H.D. Flack's reworking of DIFFRN_REFLNS_CLASS, REFLNS_CLASS, REFLNS_SHELL_CLASS and REFINE_LS_CLASS, deleting the latter two; removed _diffrn_reflns_number_of_classes. 1998-12-15 BMcM: completed the above reworking; fixed embarrassing typo for _related_function 1999-01-16 BMcM: coreDMG review of version 2.1beta5. Numerous small changes from I.D.Brown, the most significant being: _atom_site_occupancy definition clarifies how to impose an experimental uncertainty on the _enumeration_range; _atom_site_U_iso_or_equiv enumeration range set to infinity; _atom_type_analytical_mass_% enumeration range set as 0:100; expanded definitions of _diffrn_radiation_probe and *_type to clarify the distinction between these two items; added reference to _exptl_crystal_size to the definition of _exptl_crystal_description, and modified the definition of _exptl_crystal_face_diffr_ ; new data item _refln_d_spacing; clarified the role of _reflns_special_details in specifying whether Friedel pairs have been averaged; Numerous small changes from H.D.Flack, most significantly: removed enumeration range from _diffrn_refln_counts_ because *_net can go negative; fixed various typos in equations for wR and S; removed reference to Friedel reflections from _refln_symmetry_multiplicity 1999-01-24 BMcM: further revision to wording of _refln_symmetry_multiplicity following discussions by HDF and IDB Numerous small changes from G.Madariaga, most significantly: a instead of A for real-space cell lengths (_atom_site_B_iso_or_equiv and _atom_site_U_iso_or_equiv); _related_function alternate for _atom_site_Cartn_ & _fract_; "or scattering lengths" added to _atom_type_scat_source; deleted incorrect _list_reference in DIFFRN_RADIATION; added rtf to enumeration in _publ_body_format; added enumeration range to _refine_ls_abs_structure_Rogers 1999-02-04 BMcM: fixed some long lines 1999-02-06 BMcM: data names using sigma as an indicator of experimental standard uncertainty replaced by equivalents using the preferred 'u' notation (HDF): _diffrn_refln_intensity_sigma _diffrn_reflns_av_sigmaI/netI _diffrn_reflns_class_av_sgI/I _diffrn_standards_scale_sigma _reflns_shell_meanI_over_sigI_all _reflns_shell_meanI_over_sigI_gt (_reflns_shell_meanI_over_sigI_obs already replaced by *_gt) addition of '_related function alternate' to new data items corresponding to old items with '_related_function replace' (SRH) Example for _citation_journal_id_CSD changed to 0070 to reflect current practice at PDB (F.C.Bernstein) Added _atom_type_scat_dispersion_source (GM) 1999-03-24 Some minor cosmetic modifications (BMcM) 1999-03-24 Release version 2.1. IUCr 2001-01-09 BMcM: simplified entry for _chemical_absolute_configuration (H.D.Flack) Added _geom_bond_valence and the new categories VALENCE_PARAM and VALENCE_REF (I.D.Brown) 2001-01-11 BMcM: Categories EI, EO, EM added to _publ_requested_category 2001-01-11 Release version 2.2. IUCr 2003-09-28 BMcM: incorporated changes approved by COMCIFS following discussions of the core Dictionary Management Group: _atom_site_fract_ nonsense enumeration default value removed _atom_site_refinement_flags deprecated in favour of new *_flags_posn, *_adp and *_occupancy items _atom_sites_special_details added _cell_reciprocal_angle_ and *_length_ added '_type_conditions esd' added to _chemical_melting_point _chemical_melting_point_gt and *_lt added Added several new items describing chemical properties to the CHEMICAL category: _chemical_properties_biological and *_physical, _chemical_temperature_decomposition_* and *_sublimation_*, at the request of CCDC _citation_database_id_CSD added at request of CCDC Several additional tags storing deposition numbers of database entries and record revision history at request of CCDC: _database_code_depnum_ccdc_fiz, *_journal, *_archive and _database_CSD_history Added _diffrn_ambient_pressure_gt,lt and *_temperature_gt,lt Added _diffrn_source_take-off_angle Added _diffrn_standards_decay_%_lt _diffrn_reflns_measured_fraction_resolution_full and *_max introduced as replacements for _diffrn_measured_fraction_theta_full and *_max, moved to a more appropriate category and defined in terms of resolution rather than angle which depends on the radiation used. Likewise for _diffrn_reflns_resolution_full and *_max as replacements for _diffrn_reflns_theta_full and *_max More specific parsable tags for crystal colour introduced as _exptl_crystal_colour_primary, *_modifier and *_lustre Added _exptl_crystal_density_meas_gt,lt and *_meas_temp_gt,lt Added _exptl_crystal_recrystallization_method Added _publ_contact_author_id_iucr and _publ_author_id_iucr to allow unique author identification by IUCr database reference identifier More datanames for recording imprecise quantities: _refine_ls_shift/su_max_lt and _refine_ls_shift/su_mean_lt Added the categories SPACE_GROUP and SPACE_GROUP_SYMOP as imports from the symmetry dictionary cif_sym.dic Added _related_function 'replace' to a number of items in the old SYMMETRY category pointing to the preferred items from the new SPACE_GROUP category 2003-08-19 BMcM: formal approval for COMCIFS for the additions and contingent changes discussed on the coreDMG discussion list from June 2002 2003-09-29 BMcM: second round of changes from coreDMG discussions: Added _enumeration_range to new _chemical_temperature_* items; Expanded definition of _space_group_symop_operation_xyz to make explicit the need for inclusion of centring translations (HDF/IDB) Removed _diffrn_reflns_measured_fraction_resolution_full and *_max for reconsideration following suggestion by Curt Haltiwanger that terms are needed that do not refer to resolution or theta Likewise removed _diffrn_standards_decay_%_lt for further consideration, and added _type_conditions esd to _diffrn_standards_decay_% as a measurable quantity (CH/HDF) Modified _example_detail for _space_group_symop_operation_xyz to use a full and unambiguous wording in accordance with International Tables A (CH/IDB/HDF) 2003-09-29 Removed "_type_conditions esd" from the remaining *_gt and *_lt items at the suggestion of Gotzon Madariaga: since these are ceiling/floor values a measurable uncertainty is pointless (BMcM) 2003-10-01 Fixed some typos following checking by IDB (BMcM) 2003-10-03 BMcM: Final editorial pass. Added _related_function alternate to _exptl_crystal_colour. Also added this flag to the new items which replace existing ones: _atom_site_refinement_flags_* and the _space_group_ items 2003-10-04 Release version 2.3. IUCr 2004-06-06 BMcM: minor editorial changes for International Tables Volume G. Text of _atom_sites_*_tran_* definitions changed to ATOM_SITE from STOM_SITES. Some realignment of examples to fit column width. 2004-09-11 BMcM: corrected related item error in _atom_site_refinement_flags_posn, *_adp and *_occupancy 2004-11-26 NJA: updated reference to IT Vol A from 1987 to 2002 2004-12-22 NJA: minor corrections to hyphenation, spelling and punctuation atom_site definition: ', and so on' removed _atom_site_aniso_B_: 1/4 in formula replaced by (1/4) _atom_site_aniso_label: '...atom coordinate list' changed to '...atom in the atom coordinate list' _atom_site_B_iso_or_equiv: 'anisotropic temperature factor parameters' changed to 'anisotropic displacement components' _atom_site_label: 'Each label may have...' changed to 'Different labels may have...' _atom_site_type_symbol: '...atom specie(s)...' changed to 'atom species (singular or plural)...' _atom_type_scat_Cromer_Mann_: reference to Volume C updated to 2004 _atom_type_symbol: 'atom specie(s)' changed to 'atom species (singular or plural)' _audit_conform_dict_location: 'where the conformant dictionary resides' changed to 'for the dictionary to which the current data block conforms' _audit_conform_dict_version: 'conformant dictionary' changed to 'dictionary to which the current data block conforms' 2004-12-23 NJA: minor corrections to hyphenation, spelling and punctuation _audit_contact_author_fax,_audit_contact_author_phone: edited slightly _cell_angle_: 'in degrees of the reported structure' changed to 'of the reported structure in degrees' _cell_measurement_pressure: 'pressure used to synthesize the sample' changed to 'pressure at which the sample was synthesized' _cell_measurement_theta_: 'angles in degrees of reflections used to measure the unit cell' changed to 'angles of reflections used to measure the unit cell in degrees' _cell_reciprocal_angle_: 'angles in degrees defining the reciprocal cell' changed to 'angles defining the reciprocal cell in degrees' _chemical_[]: 'compounds' changed to 'compound' _chemical_optical_rotation: 'c is the value of CONC in g' changed to 'c is the value of CONC as defined above'. _chemical_properties_physical, _biological: 'free description' changed to 'free-text description' _chemical_conn_atom_display_: 'if absent...staff.' deleted _citation_[]: 'literature cited relevant' changed to 'literature cited as being relevant' _citation_*: 'book chapters' changed to 'books or book chapters' _citation_country: 'both journal articles and' deleted _citation_database_id_CSD: 'containing' changed to 'that contains' _citation_language: 'citation appears' changed to 'cited article is written' _diffrn_crystal_treatment: 'intensity measurement' changed to 'the intensity measurements' _diffrn_special_details: 'diffraction measurement' changed to 'intensity-measurement' _diffrn_attenuator_scale: 'This scale must be multiplied by the measured intensity to convert it...' changed to 'The measured intensity must be multiplied by this scale to convert it...' _diffrn_orient_matrix_[]: 'used in data measurement' changed to 'used in the measurement of the diffraction intensities' _diffrn_orient_refln_angle_: 'in degrees of a reflection... matrix' changed to 'of a reflection...matrix in degrees' _diffrn_radiation_probe,_diffrn_radiation_type: definitions reworded slightly _diffrn_refln_angle_: 'in degrees of a reflection' changed to 'of a reflection in degrees' _diffrn_refln_elapsed_time: 'diffraction measurement' changed to 'the diffraction experiment' _diffrn_refln_scale_group_code: 'applying' changed to 'applicable' _diffrn_refln_scan_mode: 'with a diffractometer' changed to 'for measurements using a diffractometer' _diffrn_refln_scan_rate: 'to measure the intensity in degrees per minute' changed to 'in degrees per minute to measure the intensity' _diffrn_refln_standard_code: 'identifying' changed to 'indicating'; 'intensity' changed to 'reflection' _diffrn_reflns_class_d_res_high,_low: defintions rephrased. _diffrn_source_details: 'used' deleted. _diffrn_source_target: 'for generation of' changed to 'to generate' _diffrn_standards_decay_%: 'at the start of the measurement process and at the finish' changed to 'from the start of the measurement process to the end' _diffrn_standards_number: 'used in the diffraction measurements' changed to 'used during the measurement of the diffraction intensities' _exptl_absorpt_correction_type: 'no more detailed information is' changed to 'more detailed information is not'. _exptl_crystal_[]: 'and so on' deleted _exptl_crystal_face_perp_dist: 'millimetres of the face' changed to 'millimetres from the face' _geom_[], _geom_angle_[], _geom_bond_[], _geom_contact_[], _geom_hbond_[], _geom_torsion_[]: 'contents of the' deleted _geom_contact_[], _geom_torsion_[]: year for reference for example 1 corrected from 1991 to 1992 _geom_hbond_angle_DHA: 'Site at *_D' changed to 'Site at *_H' _publ_contact_author_fax: definition rephrased slightly _publ_requested_category: Cif-access codes marked as '(no longer in use)' 2005-01-05 NJA: minor corrections to hyphenation, spelling and punctuation _refine_ls_*: 'least squares' changed to 'least-squares refinement' _refine_ls_restrained_S_all: `Y(calc) = the observed coefficients` changed to `Y(calc) = the calculated coefficients` _refine_ls_restrained_S_gt: `Y(calc) = the observed coefficients` changed to `Y(calc) = the calculated coefficients` _refine_ls_restrained_S_obs: `Y(calc) = the observed coefficients` changed to `Y(calc) = the calculated coefficients` _refine_ls_shift/esd_*: 'divided by' changed to 'to' _refine_ls_shift/su_*: 'divided by' changed to 'to' _refine_ls_class_d_res_*: edited slightly _refine_ls_d_res_*: edited slightly _refln_intensity_*: edited slightly _refln_symmetry_multiplicity: reference to Volume A updated to (2002), Chapter 10.1 _reflns_d_resolution_*: edited slightly _reflns_class_d_res_*: edited slightly _reflns_shell_d_res_*: edited slightly _space_group_name_Hall: erratum added to reference to Hall (1981); reference to Volume B updated to 2001. _space_group_name_H-M_alt: reference to Volume A updated to (2002) _symmetry_Int_Tables_number: reference to Volume A updated to (2002) _symmetry_space_group_name_Hall: erratum added to reference to Hall (1981) _symmetry_space_group_name_H-M: reference to Volume A updated to (2002) _symmetry_equiv_pos_as_xyz: reference to Volume A updated to (2002) 2005-01-11 NJA: more minor corrections to hyphenation, spelling and punctuation 2005-01-21 NJA: _reflns_shell_Rmerge_I_obs: related item changed from _reflns_shell_Rmerge_I_obs to _reflns_shell_Rmerge_I_gt 2005-06-21 NJA: corrections to proofs of Intl Tables G Chapter 4.1 included. New data name _publ_author_email added. 2005-06-27 BMcM: Removed _list_mandatory yes from _atom_site_aniso_label in response to cif-developers list discussion ; ############### ## ATOM_SITE ## ############### data_atom_site_[] _name '_atom_site_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom O1 .4154(4) .5699(1) .3026(0) .060(1) Uani ? ? C2 .5630(5) .5087(2) .3246(1) .060(2) Uani ? ? C3 .5350(5) .4920(2) .3997(1) .048(1) Uani ? ? N4 .3570(3) .5558(1) .4167(0) .039(1) Uani ? ? C5 .3000(5) .6122(2) .3581(1) .045(1) Uani ? ? O21 .6958(5) .4738(2) .2874(1) .090(2) Uani ? ? C31 .4869(6) .3929(2) .4143(2) .059(2) Uani ? ? # - - - - data truncated for brevity - - - - H321C .04(1) .318(3) .320(2) .14000 Uiso ? ? H322A .25(1) .272(4) .475(3) .19000 Uiso ? ? H322B .34976 .22118 .40954 .19000 Uiso calc C322 H322C .08(1) .234(4) .397(3) .19000 Uiso ? ? ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _atom_site_aniso_label _atom_site_aniso_B_11 _atom_site_aniso_B_22 _atom_site_aniso_B_33 _atom_site_aniso_B_12 _atom_site_aniso_B_13 _atom_site_aniso_B_23 _atom_site_aniso_type_symbol O1 .071(1) .076(1) .0342(9) .008(1) .0051(9) -.0030(9) O C2 .060(2) .072(2) .047(1) .002(2) .013(1) -.009(1) C C3 .038(1) .060(2) .044(1) .007(1) .001(1) -.005(1) C N4 .037(1) .048(1) .0325(9) .0025(9) .0011(9) -.0011(9) N C5 .043(1) .060(1) .032(1) .001(1) -.001(1) .001(1) C # - - - - data truncated for brevity - - - - O21 .094(2) .109(2) .068(1) .023(2) .038(1) -.010(1) O C51 .048(2) .059(2) .049(1) .002(1) -.000(1) .007(1) C C511 .048(2) .071(2) .097(3) -.008(2) -.003(2) .010(2) C C512 .078(2) .083(2) .075(2) .009(2) -.005(2) .033(2) C C513 .074(2) .055(2) .075(2) .004(2) .001(2) -.010(2) C # - - - - data truncated for brevity - - - - ; ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _atom_site_label _atom_site_chemical_conn_number _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S1 1 0.74799(9) -0.12482(11) 0.27574(9) 0.0742(3) S2 2 1.08535(10) 0.16131(9) 0.34061(9) 0.0741(3) N1 3 1.0650(2) -0.1390(2) 0.2918(2) 0.0500(5) C1 4 0.9619(3) -0.0522(3) 0.3009(2) 0.0509(6) # - - - - data truncated for brevity - - - - ; ; Example 3 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _atom_site_label # *_assembly 'M' is a disordered methyl _atom_site_occupancy # with configurations 'A' and 'B': _atom_site_disorder_assembly # _atom_site_disorder_group # H11B H11A H13B # . | . C1 1 . . # . | . H11A .5 M A # . | . H12A .5 M A # C1 --------C2--- H13A .5 M A # / . \ H11B .5 M B # / . \ H12B .5 M B # / . \ H13B .5 M B # H12A H12B H13A ; ; Example 4 - hypothetical example to illustrate the description of a disordered methyl group. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the ATOM_SITE category record details about the atom sites in a crystal structure, such as the positional coordinates, atomic displacement parameters, and magnetic moments and directions. ; data_atom_site_adp_type _name '_atom_site_adp_type' _category atom_site _type char _related_item '_atom_site_thermal_displace_type' _related_function alternate _list yes _list_reference '_atom_site_label' loop_ _enumeration _enumeration_detail Uani 'anisotropic Uij' Uiso 'isotropic U' Uovl 'overall U' Umpe 'multipole expansion U' Bani 'anisotropic Bij' Biso 'isotropic B' Bovl 'overall B' _definition ; A standard code used to describe the type of atomic displacement parameters used for the site. ; data_atom_site_aniso_B_ loop_ _name '_atom_site_aniso_B_11' '_atom_site_aniso_B_12' '_atom_site_aniso_B_13' '_atom_site_aniso_B_22' '_atom_site_aniso_B_23' '_atom_site_aniso_B_33' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_aniso_label' _related_item '_atom_site_aniso_U_' _related_function conversion _units A^2^ _units_detail 'angstroms squared' _definition ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure-factor term T = exp{-(1/4) sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; data_atom_site_aniso_label _name '_atom_site_aniso_label' _category atom_site _type char _list yes _list_link_parent '_atom_site_label' _definition ; Anisotropic atomic displacement parameters are usually looped in a separate list. If this is the case, this code must match the _atom_site_label of the associated atom in the atom coordinate list and conform with the same rules described in _atom_site_label. ; data_atom_site_aniso_ratio _name '_atom_site_aniso_ratio' _category atom_site _type numb _list yes _list_reference '_atom_site_aniso_label' _enumeration_range 1.0: _definition ; Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids. ; data_atom_site_aniso_type_symbol _name '_atom_site_aniso_type_symbol' _category atom_site _type char _list yes _list_reference '_atom_site_aniso_label' _list_link_parent '_atom_site_type_symbol' _definition ; This _atom_type_symbol code links the anisotropic atom parameters to the atom-type data associated with this site and must match one of the _atom_type_symbol codes in this list. ; data_atom_site_aniso_U_ loop_ _name '_atom_site_aniso_U_11' '_atom_site_aniso_U_12' '_atom_site_aniso_U_13' '_atom_site_aniso_U_22' '_atom_site_aniso_U_23' '_atom_site_aniso_U_33' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_aniso_label' _related_item '_atom_site_aniso_B_' _related_function conversion _units A^2^ _units_detail 'angstroms squared' _definition ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure-factor term T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. ; data_atom_site_attached_hydrogens _name '_atom_site_attached_hydrogens' _category atom_site _type numb _list yes _list_reference '_atom_site_label' _enumeration_range 0:8 _enumeration_default 0 loop_ _example _example_detail 2 'water oxygen' 1 'hydroxyl oxygen' 4 'ammonium nitrogen' _definition ; The number of hydrogen atoms attached to the atom at this site excluding any hydrogen atoms for which coordinates (measured or calculated) are given. ; data_atom_site_B_equiv_geom_mean _name '_atom_site_B_equiv_geom_mean' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_label' _enumeration_range 0.0: loop_ _related_item _related_function '_atom_site_B_iso_or_equiv' alternate '_atom_site_U_equiv_geom_mean' conversion _units A^2^ _units_detail 'angstroms squared' _definition ; Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B(equiv) = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalized B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; data_atom_site_B_iso_or_equiv _name '_atom_site_B_iso_or_equiv' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_label' _enumeration_range 0.0: loop_ _related_item _related_function '_atom_site_B_equiv_geom_mean' alternate '_atom_site_U_iso_or_equiv' conversion _units A^2^ _units_detail 'angstroms squared' _definition ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic displacement components. B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~ a~j~)] a = the real-space cell lengths a* = the reciprocal-space cell lengths B^ij^ = 8 pi^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; data_atom_site_calc_attached_atom _name '_atom_site_calc_attached_atom' _category atom_site _type char _list yes _list_reference '_atom_site_label' _enumeration_default '.' _definition ; The _atom_site_label of the atom site to which the 'geometry- calculated' atom site is attached. ; data_atom_site_calc_flag _name '_atom_site_calc_flag' _category atom_site _type char _list yes _list_reference '_atom_site_label' loop_ _enumeration _enumeration_detail d 'determined from diffraction measurements' calc 'calculated from molecular geometry' c 'abbreviation for "calc"' dum 'dummy site with meaningless coordinates' _enumeration_default d _definition ; A standard code to signal whether the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy coordinates. The abbreviation 'c' may be used in place of 'calc'. ; data_atom_site_Cartn_ loop_ _name '_atom_site_Cartn_x' '_atom_site_Cartn_y' '_atom_site_Cartn_z' _category atom_site _type numb _type_conditions esd _related_item '_atom_site_fract_' _related_function alternate _list yes _list_reference '_atom_site_label' _units A _units_detail 'angstroms' _definition ; The atom-site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform_axes description. ; data_atom_site_chemical_conn_number _name '_atom_site_chemical_conn_number' _category atom_site _type numb _list yes _list_link_parent '_chemical_conn_atom_number' _list_reference '_atom_site_label' _enumeration_range 1: _definition ; This number links an atom site to the chemical connectivity list. It must match a number specified by _chemical_conn_atom_number. ; data_atom_site_constraints _name '_atom_site_constraints' _category atom_site _type char _list yes _list_reference '_atom_site_label' _enumeration_default '.' _example 'pop=1.0-pop(Zn3)' _definition ; A description of the constraints applied to parameters at this site during refinement. See also _atom_site_refinement_flags and _refine_ls_number_constraints. ; data_atom_site_description _name '_atom_site_description' _category atom_site _type char _list yes _list_reference '_atom_site_label' _example 'Ag/Si disordered' _definition ; A description of special aspects of this site. See also _atom_site_refinement_flags. ; data_atom_site_disorder_assembly _name '_atom_site_disorder_assembly' _category atom_site _type char _list yes _list_reference '_atom_site_label' loop_ _example _example_detail A 'disordered methyl assembly with groups 1 and 2' B 'disordered sites related by a mirror' S 'disordered sites independent of symmetry' _definition ; A code which identifies a cluster of atoms that show long-range positional disorder but are locally ordered. Within each such cluster of atoms, _atom_site_disorder_group is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order. ; data_atom_site_disorder_group _name '_atom_site_disorder_group' _category atom_site _type char _list yes _list_reference '_atom_site_label' loop_ _example _example_detail 1 'unique disordered site in group 1' 2 'unique disordered site in group 2' -1 'symmetry-independent disordered site' _definition ; A code which identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the hydrogen atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. "-1") is used to indicate sites disordered about a special position. ; data_atom_site_fract_ loop_ _name '_atom_site_fract_x' '_atom_site_fract_y' '_atom_site_fract_z' _category atom_site _type numb _type_conditions esd _related_item '_atom_site_Cartn_' _related_function alternate _list yes _list_reference '_atom_site_label' _definition ; Atom-site coordinates as fractions of the _cell_length_ values. ; data_atom_site_label _name '_atom_site_label' _category atom_site _type char _list yes _list_mandatory yes loop_ _list_link_child '_atom_site_aniso_label' '_geom_angle_atom_site_label_1' '_geom_angle_atom_site_label_2' '_geom_angle_atom_site_label_3' '_geom_bond_atom_site_label_1' '_geom_bond_atom_site_label_2' '_geom_contact_atom_site_label_1' '_geom_contact_atom_site_label_2' '_geom_hbond_atom_site_label_D' '_geom_hbond_atom_site_label_H' '_geom_hbond_atom_site_label_A' '_geom_torsion_atom_site_label_1' '_geom_torsion_atom_site_label_2' '_geom_torsion_atom_site_label_3' '_geom_torsion_atom_site_label_4' loop_ _example C12 Ca3g28 Fe3+17 H*251 boron2a C_a_phe_83_a_0 Zn_Zn_301_A_0 _definition ; The _atom_site_label is a unique identifier for a particular site in the crystal. This code is made up of a sequence of up to seven components, _atom_site_label_component_0 to *_6, which may be specified as separate data items. Component 0 usually matches one of the specified _atom_type_symbol codes. This is not mandatory if an _atom_site_type_symbol item is included in the atom-site list. The _atom_site_type_symbol always takes precedence over an _atom_site_label in the identification of the atom type. The label components 1 to 6 are optional, and normally only components 0 and 1 are used. Note that components 0 and 1 are concatenated, while all other components, if specified, are separated by an underscore. Underscores are only used if higher-order components exist. If an intermediate component is not used, it may be omitted provided the underscore separators are inserted. For example, the label 'C233__ggg' is acceptable and represents the components C, 233, '' and ggg. Different labels may have a different number of components. ; data_atom_site_label_component_ loop_ _name '_atom_site_label_component_0' '_atom_site_label_component_1' '_atom_site_label_component_2' '_atom_site_label_component_3' '_atom_site_label_component_4' '_atom_site_label_component_5' '_atom_site_label_component_6' _category atom_site _type char _list yes _list_reference '_atom_site_label' _definition ; Component 0 is normally a code which matches identically with one of the _atom_type_symbol codes. If this is the case, then the rules governing the _atom_type_symbol code apply. If, however, the data item _atom_site_type_symbol is also specified in the atom-site list, component 0 need not match this symbol or adhere to any of the _atom_type_symbol rules. Component 1 is referred to as the "atom number". When component 0 is the atom-type code, it is used to number the sites with the same atom type. This component code must start with at least one digit which is not followed by a + or - sign (to distinguish it from the component 0 rules). Components 2 to 6 contain the identifier, residue, sequence, asymmetry identifier and alternate codes, respectively. These codes may be composed of any characters except an underscore. ; data_atom_site_occupancy _name '_atom_site_occupancy' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_label' _enumeration_range 0.0:1.0 _enumeration_default 1.0 _definition ; The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. The value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u. The _enumeration_range of 0.0:1.0 is thus correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). ; data_atom_site_refinement_flags _name '_atom_site_refinement_flags' _category atom_site _type char _list yes _list_reference '_atom_site_label' loop_ _related_item _related_function '_atom_site_refinement_flags_posn' replace '_atom_site_refinement_flags_adp' replace '_atom_site_refinement_flags_occupancy' replace loop_ _enumeration _enumeration_detail . 'no refinement constraints' S 'special-position constraint on site' G 'rigid-group refinement of site' R 'riding-atom site attached to non-riding atom' D 'distance or angle restraint on site' T 'thermal displacement constraints' U 'Uiso or Uij restraint (rigid bond)' P 'partial occupancy constraint' _definition ; A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. This item should not be used. It has been replaced by _atom_site_refinement_flags_posn, *_adp and *_occupancy. It is retained in this dictionary only to provide compatibility with legacy CIFs. ; data_atom_site_refinement_flags_adp _name '_atom_site_refinement_flags_adp' _category atom_site _type char _list yes _list_reference '_atom_site_label' _related_item '_atom_site_refinement_flags' _related_function alternate loop_ _enumeration _enumeration_detail . 'no constraints on atomic displacement parameters' T 'special-position constraints on atomic displacement parameters' U 'Uiso or Uij restraint (rigid bond)' TU 'both constraints applied' _definition ; A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site. ; data_atom_site_refinement_flags_occupancy _name '_atom_site_refinement_flags_occupancy' _category atom_site _type char _list yes _list_reference '_atom_site_label' _related_item '_atom_site_refinement_flags' _related_function alternate loop_ _enumeration _enumeration_detail . 'no constraints on site-occupancy parameters' P 'site-occupancy constraint' _definition ; A code which indicates that refinement restraints or constraints were applied to the occupancy of this site. ; data_atom_site_refinement_flags_posn _name '_atom_site_refinement_flags_posn' _category atom_site _type char _list yes _list_reference '_atom_site_label' _related_item '_atom_site_refinement_flags' _related_function alternate loop_ _enumeration _enumeration_detail . 'no constraints on positional coordinates' D 'distance or angle restraint on positional coordinates' G 'rigid-group refinement of positional coordinates' R 'riding-atom site attached to non-riding atom' S 'special-position constraint on positional coordinates' DG 'combination of the above constraints' DR 'combination of the above constraints' DS 'combination of the above constraints' GR 'combination of the above constraints' GS 'combination of the above constraints' RS 'combination of the above constraints' DGR 'combination of the above constraints' DGS 'combination of the above constraints' DRS 'combination of the above constraints' GRS 'combination of the above constraints' DGRS 'combination of the above constraints' _definition ; A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site. ; data_atom_site_restraints _name '_atom_site_restraints' _category atom_site _type char _list yes _list_reference '_atom_site_label' _example 'restrained to planar ring' _definition ; A description of restraints applied to specific parameters at this site during refinement. See also _atom_site_refinement_flags and _refine_ls_number_restraints. ; data_atom_site_symmetry_multiplicity _name '_atom_site_symmetry_multiplicity' _category atom_site _type numb _list yes _list_reference '_atom_site_label' _enumeration_range 1:192 _definition ; The multiplicity of a site due to the space-group symmetry as given in International Tables for Crystallography Vol. A (2002). ; data_atom_site_thermal_displace_type _name '_atom_site_thermal_displace_type' _category atom_site _type char _related_item '_atom_site_adp_type' _related_function replace _list yes _list_reference '_atom_site_label' loop_ _enumeration _enumeration_detail Uani 'anisotropic Uij' Uiso 'isotropic U' Uovl 'overall U' Umpe 'multipole expansion U' Bani 'anisotropic Bij' Biso 'isotropic B' Bovl 'overall B' _definition ; A standard code used to describe the type of atomic displacement parameters used for the site. ; data_atom_site_type_symbol _name '_atom_site_type_symbol' _category atom_site _type char _list yes _list_reference '_atom_site_label' _list_link_parent '_atom_type_symbol' _list_link_child '_atom_site_aniso_type_symbol' loop_ _example Cu Cu2+ dummy Fe3+Ni2+ S- H* H(SDS) _definition ; A code to identify the atom species (singular or plural) occupying this site. This code must match a corresponding _atom_type_symbol. The specification of this code is optional if component 0 of the _atom_site_label is used for this purpose. See _atom_type_symbol. ; data_atom_site_U_equiv_geom_mean _name '_atom_site_U_equiv_geom_mean' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_label' _enumeration_range 0.0: loop_ _related_item _related_function '_atom_site_U_iso_or_equiv' alternate '_atom_site_B_equiv_geom_mean' conversion _units A^2^ _units_detail 'angstroms squared' _definition ; Equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U(equiv) = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalized U^ij^ ; data_atom_site_U_iso_or_equiv _name '_atom_site_U_iso_or_equiv' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_label' _enumeration_range 0.0: loop_ _related_item _related_function '_atom_site_U_equiv_geom_mean' alternate '_atom_site_B_iso_or_equiv' conversion _units A^2^ _units_detail 'angstroms squared' _definition ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated from anisotropic atomic displacement parameters. U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~ a~j~)] a = the real-space cell lengths a* = the reciprocal-space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. ; data_atom_site_Wyckoff_symbol _name '_atom_site_Wyckoff_symbol' _category atom_site _type char _list yes _list_reference '_atom_site_label' _definition ; The Wyckoff symbol (letter) as listed in the space-group tables of International Tables for Crystallography Vol. A (2002). ; ################ ## ATOM_SITES ## ################ data_atom_sites_[] _name '_atom_sites_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _atom_sites_Cartn_transform_axes 'c along z, astar along x, b along y' _atom_sites_Cartn_tran_matrix_11 58.39 _atom_sites_Cartn_tran_matrix_12 0.00 _atom_sites_Cartn_tran_matrix_13 0.00 _atom_sites_Cartn_tran_matrix_21 0.00 _atom_sites_Cartn_tran_matrix_22 86.70 _atom_sites_Cartn_tran_matrix_23 0.00 _atom_sites_Cartn_tran_matrix_31 0.00 _atom_sites_Cartn_tran_matrix_32 0.00 _atom_sites_Cartn_tran_matrix_33 46.27 ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the ATOM_SITES category record details about the crystallographic cell and cell transformations, which are common to all atom sites. ; data_atom_sites_Cartn_tran_matrix_ loop_ _name '_atom_sites_Cartn_tran_matrix_11' '_atom_sites_Cartn_tran_matrix_12' '_atom_sites_Cartn_tran_matrix_13' '_atom_sites_Cartn_tran_matrix_21' '_atom_sites_Cartn_tran_matrix_22' '_atom_sites_Cartn_tran_matrix_23' '_atom_sites_Cartn_tran_matrix_31' '_atom_sites_Cartn_tran_matrix_32' '_atom_sites_Cartn_tran_matrix_33' _category atom_sites _type numb _definition ; Matrix elements used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_Cartn_tran_vector_. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| ( y ) fractional + | 2 | z' |31 32 33| z | 3 | ; data_atom_sites_Cartn_transform_axes _name '_atom_sites_Cartn_transform_axes' _category atom_sites _type char _example 'a parallel to x; b in the plane of y and z' _definition ; A description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites_Cartn_tran_matrix_. ; data_atom_sites_Cartn_tran_vector_ loop_ _name '_atom_sites_Cartn_tran_vector_1' '_atom_sites_Cartn_tran_vector_2' '_atom_sites_Cartn_tran_vector_3' _category atom_sites _type numb _definition ; Elements of a 3 x 1 translation vector used in the transformation of fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| ( y ) fractional + | 2 | z' |31 32 33| z | 3 | ; data_atom_sites_fract_tran_matrix_ loop_ _name '_atom_sites_fract_tran_matrix_11' '_atom_sites_fract_tran_matrix_12' '_atom_sites_fract_tran_matrix_13' '_atom_sites_fract_tran_matrix_21' '_atom_sites_fract_tran_matrix_22' '_atom_sites_fract_tran_matrix_23' '_atom_sites_fract_tran_matrix_31' '_atom_sites_fract_tran_matrix_32' '_atom_sites_fract_tran_matrix_33' _category atom_sites _type numb _definition ; Matrix elements used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_fract_tran_vector_. x' |11 12 13| x | 1 | ( y' ) fractional = |21 22 23| ( y ) Cartesian + | 2 | z' |31 32 33| z | 3 | ; data_atom_sites_fract_tran_vector_ loop_ _name '_atom_sites_fract_tran_vector_1' '_atom_sites_fract_tran_vector_2' '_atom_sites_fract_tran_vector_3' _category atom_sites _type numb _definition ; Elements of a 3 x 1 translation vector used in the transformation of Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. x' |11 12 13| x | 1 | ( y' ) fractional = |21 22 23| ( y ) Cartesian + | 2 | z' |31 32 33| z | 3 | ; data_atom_sites_solution_ loop_ _name '_atom_sites_solution_primary' '_atom_sites_solution_secondary' '_atom_sites_solution_hydrogens' _category atom_sites _type char loop_ _enumeration _enumeration_detail difmap 'difference Fourier map' vecmap 'real-space vector search' heavy 'heavy-atom method' direct 'structure-invariant direct methods' geom 'inferred from neighbouring sites' disper 'anomalous-dispersion techniques' isomor 'isomorphous structure methods' _definition ; Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. ; data_atom_sites_special_details _name '_atom_sites_special_details' _category atom_sites _type char _definition ; Additional information about the atomic coordinates not coded elsewhere in the CIF. ; ############### ## ATOM_TYPE ## ############### data_atom_type_[] _name '_atom_type_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 72 .017 .009 International_Tables_Vol_IV_Table_2.2B H 0 100 0 0 International_Tables_Vol_IV_Table_2.2B O 0 12 .047 .032 International_Tables_Vol_IV_Table_2.2B N 0 4 .029 .018 International_Tables_Vol_IV_Table_2.2B ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the ATOM_TYPE category record details about properties of the atoms that occupy the atom sites, such as the atomic scattering factors. ; data_atom_type_analytical_mass_% _name '_atom_type_analytical_mass_%' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _enumeration_range 0.0:100.0 _definition ; Mass percentage of this atom type derived from chemical analysis. ; data_atom_type_description _name '_atom_type_description' _category atom_type _type char _list yes _list_reference '_atom_type_symbol' loop_ _example deuterium 0.34Fe+0.66Ni _definition ; A description of the atom(s) designated by this atom type. In most cases, this will be the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species. ; data_atom_type_number_in_cell _name '_atom_type_number_in_cell' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _enumeration_range 0: _definition ; Total number of atoms of this atom type in the unit cell. ; data_atom_type_oxidation_number _name '_atom_type_oxidation_number' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _enumeration_range -8:8 _enumeration_default 0 _definition ; Formal oxidation state of this atom type in the structure. ; data_atom_type_radius_ loop_ _name '_atom_type_radius_bond' '_atom_type_radius_contact' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _enumeration_range 0.0:5.0 _units A _units_detail 'angstroms' _definition ; The effective intra- and intermolecular bonding radii in angstroms of this atom type. ; data_atom_type_scat_Cromer_Mann_ loop_ _name '_atom_type_scat_Cromer_Mann_a1' '_atom_type_scat_Cromer_Mann_a2' '_atom_type_scat_Cromer_Mann_a3' '_atom_type_scat_Cromer_Mann_a4' '_atom_type_scat_Cromer_Mann_b1' '_atom_type_scat_Cromer_Mann_b2' '_atom_type_scat_Cromer_Mann_b3' '_atom_type_scat_Cromer_Mann_b4' '_atom_type_scat_Cromer_Mann_c' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _definition ; The Cromer-Mann scattering-factor coefficients used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5 ; data_atom_type_scat_dispersion_ loop_ _name '_atom_type_scat_dispersion_imag' '_atom_type_scat_dispersion_real' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _enumeration_default 0.0 _definition ; The imaginary and real components of the anomalous-dispersion scattering factor, f'' and f', in electrons for this atom type and the radiation given in _diffrn_radiation_wavelength. ; data_atom_type_scat_dispersion_source _name '_atom_type_scat_dispersion_source' _category atom_type _type char _list yes _list_reference '_atom_type_symbol' _example 'International Tables Vol. IV Table 2.3.1' _definition ; Reference to source of real and imaginary dispersion corrections for scattering factors used for this atom type. ; data_atom_type_scat_length_neutron _name '_atom_type_scat_length_neutron' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _enumeration_default 0.0 _units fm _units_detail 'femtometres' _definition ; The bound coherent scattering length in femtometres for the atom type at the isotopic composition used for the diffraction experiment. ; data_atom_type_scat_source _name '_atom_type_scat_source' _category atom_type _type char _list yes _list_reference '_atom_type_symbol' _example 'International Tables Vol. IV Table 2.4.6B' _definition ; Reference to source of scattering factors or scattering lengths used for this atom type. ; data_atom_type_scat_versus_stol_list _name '_atom_type_scat_versus_stol_list' _category atom_type _type char _list yes _list_reference '_atom_type_symbol' _definition ; A table of scattering factors as a function of sin theta over lambda. This table should be well commented to indicate the items present. Regularly formatted lists are strongly recommended. ; data_atom_type_symbol _name '_atom_type_symbol' _category atom_type _type char _list yes _list_mandatory yes _list_link_child '_atom_site_type_symbol' loop_ _example C Cu2+ H(SDS) dummy FeNi _definition ; The code used to identify the atom species (singular or plural) representing this atom type. Normally this code is the element symbol. The code may be composed of any character except an underscore with the additional proviso that digits designate an oxidation state and must be followed by a + or - character. ; ########### ## AUDIT ## ########### data_audit_[] _name '_audit_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _audit_block_code TOZ_1991-03-20 _audit_creation_date 1991-03-20 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ; 1991-04-09 text and data added by Tony Willis. 1991-04-15 rec'd by co-editor as manuscript HL0007. 1991-04-17 adjustments based on first referee report. 1991-04-18 adjustments based on second referee report. ; ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the AUDIT category record details about the creation and subsequent updating of the data block. ; data_audit_block_code _name '_audit_block_code' _category audit _type char _example TOZ_1991-03-20 _definition ; A code intended to identify uniquely the current data block. ; data_audit_creation_date _name '_audit_creation_date' _category audit _type char _example 1990-07-12 _definition ; The date that the data block was created. The date format is yyyy-mm-dd. ; data_audit_creation_method _name '_audit_creation_method' _category audit _type char _example 'spawned by the program QBEE' _definition ; A description of how data were entered into the data block. ; data_audit_update_record _name '_audit_update_record' _category audit _type char _example '1990-07-15 Updated by the Co-editor' _definition ; A record of any changes to the data block. The update format is a date (yyyy-mm-dd) followed by a description of the changes. The latest update entry is added to the bottom of this record. ; ################## ## AUDIT_AUTHOR ## ################## data_audit_author_[] _name '_audit_author_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _audit_author_name _audit_author_address 'Fitzgerald, Paula M. D.' ; Department of Biophysical Chemistry Merck Research Laboratories PO Box 2000, Ry80M203 Rahway New Jersey 07065 USA ; 'Van Middlesworth, J. F.' ; Department of Biophysical Chemistry Merck Research Laboratories PO Box 2000, Ry80M203 Rahway New Jersey 07065 USA ; ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the AUDIT_AUTHOR category record details about the author(s) of the data block. ; data_audit_author_address _name '_audit_author_address' _category audit_author _type char _list yes _list_reference '_audit_author_name' _example ; Department Institute Street City and postcode COUNTRY ; _definition ; The address of an author of this data block. If there are multiple authors, _audit_author_address is looped with _audit_author_name. ; data_audit_author_name _name '_audit_author_name' _category audit_author _type char _list yes _list_mandatory yes loop_ _example 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A.' 'M\"uller, H.A.' 'Ross II, C.R.' _definition ; The name of an author of this data block. If there are multiple authors, _audit_author_name is looped with _audit_author_address. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; ################### ## AUDIT_CONFORM ## ################### data_audit_conform_[] _name '_audit_conform_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3.1 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.2.3.1.dic ; ; Example 1 - any file conforming to the current CIF core dictionary. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the AUDIT_CONFORM category describe the dictionary versions against which the data names appearing in the current data block are conformant. ; data_audit_conform_dict_location _name '_audit_conform_dict_location' _category audit_conform _type char _list both _list_reference '_audit_conform_dict_name' _definition ; A file name or uniform resource locator (URL) for the dictionary to which the current data block conforms. ; data_audit_conform_dict_name _name '_audit_conform_dict_name' _category audit_conform _type char _list both _list_mandatory yes _definition ; The string identifying the highest-level dictionary defining data names used in this file. ; data_audit_conform_dict_version _name '_audit_conform_dict_version' _category audit_conform _type char _list both _list_reference '_audit_conform_dict_name' _definition ; The version number of the dictionary to which the current data block conforms. ; ########################## ## AUDIT_CONTACT_AUTHOR ## ########################## data_audit_contact_author_[] _name '_audit_contact_author_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _audit_contact_author_name _audit_contact_author_address _audit_contact_author_email _audit_contact_author_fax _audit_contact_author_phone 'Fitzgerald, Paula M. D.' ; Department of Biophysical Chemistry Merck Research Laboratories PO Box 2000, Ry80M203 Rahway New Jersey 07065 USA ; 'paula_fitzgerald@merck.com' '1(908)5945510' '1(908)5945510' ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the AUDIT_CONTACT_AUTHOR category record details about the name and address of the author to be contacted concerning the contents of this data block. ; data_audit_contact_author_address _name '_audit_contact_author_address' _category audit_contact_author _type char _example ; Department Institute Street City and postcode COUNTRY ; _definition ; The mailing address of the author of the data block to whom correspondence should be addressed. ; data_audit_contact_author_email _name '_audit_contact_author_email' _category audit_contact_author _type char loop_ _example name@host.domain.country bm@iucr.org _definition ; The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. ; data_audit_contact_author_fax _name '_audit_contact_author_fax' _category audit_contact_author _type char loop_ _example '12(34)9477334' '12()349477334' _definition ; The facsimile telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. ; data_audit_contact_author_name _name '_audit_contact_author_name' _category audit_contact_author _type char loop_ _example 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A.' 'M\"uller, H.A.' 'Ross II, C.R.' _definition ; The name of the author of the data block to whom correspondence should be addressed. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; data_audit_contact_author_phone _name '_audit_contact_author_phone' _category audit_contact_author _type char loop_ _example '12(34)9477330' '12()349477330' '12(34)9477330x5543' _definition ; The telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. ; ################ ## AUDIT_LINK ## ################ data_audit_link_[] _name '_audit_link_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _audit_link_block_code _audit_link_block_description . 'discursive text of paper with two structures' morA_(1) 'structure 1 of 2' morA_(2) 'structure 2 of 2' ; ; Example 1 - multiple structure paper, as illustrated in A Guide to CIF for Authors (1995). IUCr: Chester. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _audit_link_block_code _audit_link_block_description . 'publication details' KSE_COM 'experimental data common to ref./mod. structures' KSE_REF 'reference structure' KSE_MOD 'modulated structure' ; ; Example 2 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the AUDIT_LINK category record details about the relationships between data blocks in the current CIF. ; data_audit_link_block_code _name '_audit_link_block_code' _category audit_link _type char _list yes _list_mandatory yes _definition ; The value of _audit_block_code associated with a data block in the current file related to the current data block. The special value '.' may be used to refer to the current data block for completeness. ; data_audit_link_block_description _name '_audit_link_block_description' _category audit_link _type char _list yes _list_reference '_audit_link_block_code' _definition ; A textual description of the relationship of the referenced data block to the current one. ; ########## ## CELL ## ########## data_cell_[] _name '_cell_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _cell_length_a 5.959(1) _cell_length_b 14.956(1) _cell_length_c 19.737(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1759.0(3) _cell_measurement_temperature 293 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 25 _cell_measurement_theta_max 31 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the CELL category record details about the crystallographic cell parameters and their measurement. ; data_cell_angle_ loop_ _name '_cell_angle_alpha' '_cell_angle_beta' '_cell_angle_gamma' _category cell _type numb _type_conditions esd _enumeration_range 0.0:180.0 _enumeration_default 90.0 _units deg _units_detail 'degrees' _definition ; Unit-cell angles of the reported structure in degrees. The values of _refln_index_h, *_k, *_l must correspond to the cell defined by these values and _cell_length_a, *_b and *_c. The values of _diffrn_refln_index_h, *_k, *_l may not correspond to these values if a cell transformation took place following the measurement of the diffraction intensities. See also _diffrn_reflns_transf_matrix_. ; data_cell_formula_units_Z _name '_cell_formula_units_Z' _category cell _type numb _enumeration_range 1: _definition ; The number of the formula units in the unit cell as specified by _chemical_formula_structural, _chemical_formula_moiety or _chemical_formula_sum. ; data_cell_length_ loop_ _name '_cell_length_a' '_cell_length_b' '_cell_length_c' _category cell _type numb _type_conditions esd _enumeration_range 0.0: _units A _units_detail 'angstroms' _definition ; Unit-cell lengths in angstroms corresponding to the structure reported. The values of _refln_index_h, *_k, *_l must correspond to the cell defined by these values and _cell_angle_ values. The values of _diffrn_refln_index_h, *_k, *_l may not correspond to these values if a cell transformation took place following the measurement of the diffraction intensities. See also _diffrn_reflns_transf_matrix_. ; data_cell_measurement_pressure _name '_cell_measurement_pressure' _category cell _type numb _type_conditions esd _enumeration_range 0.0: _units kPa _units_detail 'kilopascals' _definition ; The pressure in kilopascals at which the unit-cell parameters were measured (not the pressure at which the sample was synthesized). ; data_cell_measurement_radiation _name '_cell_measurement_radiation' _category cell _type char loop_ _example 'neutron' 'Cu K\a' 'synchrotron' _definition ; Description of the radiation used to measure the unit-cell data. See also _cell_measurement_wavelength. ; data_cell_measurement_reflns_used _name '_cell_measurement_reflns_used' _category cell _type numb _definition ; The total number of reflections used to determine the unit cell. These reflections may be specified as _cell_measurement_refln_ data items. ; data_cell_measurement_temperature _name '_cell_measurement_temperature' _category cell _type numb _type_conditions esd _enumeration_range 0.0: _units K _units_detail kelvin _definition ; The temperature in kelvins at which the unit-cell parameters were measured (not the temperature of synthesis). ; data_cell_measurement_theta_ loop_ _name '_cell_measurement_theta_max' '_cell_measurement_theta_min' _category cell _type numb _enumeration_range 0.0:90.0 _units deg _units_detail 'degrees' _definition ; The maximum and minimum theta angles of reflections used to measure the unit cell in degrees. ; data_cell_measurement_wavelength _name '_cell_measurement_wavelength' _category cell _type numb _enumeration_range 0.0: _units A _units_detail 'angstroms' _definition ; The wavelength in angstroms of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be the same as that given in _diffrn_radiation_wavelength. ; data_cell_reciprocal_angle_ loop_ _name '_cell_reciprocal_angle_alpha' '_cell_reciprocal_angle_beta' '_cell_reciprocal_angle_gamma' _category cell _type numb _type_conditions esd _enumeration_range 0.0:180.0 _enumeration_default 90.0 _units deg _units_detail 'degrees' _definition ; The angles defining the reciprocal cell in degrees. These are related to those in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; data_cell_reciprocal_length_ loop_ _name '_cell_reciprocal_length_a' '_cell_reciprocal_length_b' '_cell_reciprocal_length_c' _category cell _type numb _type_conditions esd _enumeration_range 0.0: _units A^-1^ _units_detail 'reciprocal angstroms' _definition ; The reciprocal-cell lengths in inverse angstroms. These are related to the real cell by: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; data_cell_special_details _name '_cell_special_details' _category cell _type char loop_ _example 'pseudo-orthorhombic' 'standard setting from 45 deg rotation around c' _definition ; A description of special aspects of the cell choice, noting possible alternative settings. ; data_cell_volume _name '_cell_volume' _category cell _type numb _type_conditions esd _enumeration_range 0.0: _units A^3^ _units_detail 'cubic angstroms' _definition ; Cell volume V in angstroms cubed. V = a b c [1 - cos^2^(alpha) - cos^2^(beta) - cos^2^(gamma) + 2 cos(alpha) cos(beta) cos(gamma) ] ^1/2^ a = _cell_length_a b = _cell_length_b c = _cell_length_c alpha = _cell_angle_alpha beta = _cell_angle_beta gamma = _cell_angle_gamma ; ############################ ## CELL_MEASUREMENT_REFLN ## ############################ data_cell_measurement_refln_[] _name '_cell_measurement_refln_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _cell_measurement_refln_index_h _cell_measurement_refln_index_k _cell_measurement_refln_index_l _cell_measurement_refln_theta -2 4 1 8.67 0 3 2 9.45 3 0 2 9.46 -3 4 1 8.93 -2 1 -2 7.53 10 0 0 23.77 0 10 0 23.78 -5 4 1 11.14 # - - - - data truncated for brevity - - - - ; ; Example 1 - extracted from the CAD-4 listing for Rb~2~S~2~O~6~ at room temperature (unpublished). ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the CELL_MEASUREMENT_REFLN category record details about the reflections used in the determination of the crystallographic cell parameters. The _cell_measurement_refln_ data items would in general be used only for diffractometer measurements. ; data_cell_measurement_refln_index_ loop_ _name '_cell_measurement_refln_index_h' '_cell_measurement_refln_index_k' '_cell_measurement_refln_index_l' _category cell_measurement_refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of a reflection used for measurement of the unit cell. ; data_cell_measurement_refln_theta _name '_cell_measurement_refln_theta' _category cell_measurement_refln _type numb _list yes _list_reference '_cell_measurement_refln_index_' _enumeration_range 0.0:90.0 _units deg _units_detail 'degrees' _definition ; Theta angle in degrees for the reflection used for measurement of the unit cell with the indices _cell_measurement_refln_index_. ; ############## ## CHEMICAL ## ############## data_chemical_[] _name '_chemical_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _chemical_name_systematic trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0) ; ; Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan [Acta Cryst. (1996), C52, 765-767]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the CHEMICAL category record details about the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values. ; data_chemical_absolute_configuration _name '_chemical_absolute_configuration' _category chemical _type char loop_ _enumeration _enumeration_detail rm ; absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration ; ad ; absolute configuration established by anomalous-dispersion effects in diffraction measurements on the crystal ; rmad ; absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration and confirmed by anomalous-dispersion effects in diffraction measurements on the crystal ; syn ; absolute configuration has not been established by anomalous-dispersion effects in diffraction measurements on the crystal. The enantiomer has been assigned by reference to an unchanging chiral centre in the synthetic procedure ; unk ; absolute configuration is unknown, there being no firm chemical evidence for its assignment to hand and it having not been established by anomalous-dispersion effects in diffraction measurements on the crystal. An arbitrary choice of enantiomer has been made ; . 'inapplicable' _definition ; Necessary conditions for the assignment of _chemical_absolute_configuration are given by H. D. Flack and G. Bernardinelli (1999, 2000). Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. (http://www.iucr.org/paper?sh0129) Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. (http://www.iucr.org/paper?ks0021) ; data_chemical_compound_source _name '_chemical_compound_source' _category chemical _type char loop_ _example 'From Norilsk (USSR)' 'Extracted from the bark of Cinchona Naturalis' _definition ; Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product. ; data_chemical_melting_point _name '_chemical_melting_point' _category chemical _type numb _type_conditions esd _enumeration_range 0.0: _units K _units_detail kelvin _definition ; The temperature in kelvins at which the crystalline solid changes to a liquid. ; data_chemical_melting_point_ loop_ _name '_chemical_melting_point_gt' '_chemical_melting_point_lt' _category chemical _type numb _related_item '_chemical_melting_point' _related_function alternate _enumeration_range 0.0: _units K _units_detail kelvin _definition ; A temperature in kelvins below which (*_lt) or above which (*_gt) the melting point (the temperature at which the crystalline solid changes to a liquid) lies. These items allow a range of temperatures to be given. _chemical_melting_point should always be used in preference to these items whenever possible. ; data_chemical_name_common _name '_chemical_name_common' _category chemical _type char _example '1-bromoestradiol' _definition ; Trivial name by which the compound is commonly known. ; data_chemical_name_mineral _name '_chemical_name_mineral' _category chemical _type char _example chalcopyrite _definition ; Mineral name accepted by the International Mineralogical Association. Use only for natural minerals. See also _chemical_compound_source. ; data_chemical_name_structure_type _name '_chemical_name_structure_type' _category chemical _type char loop_ _example perovskite sphalerite A15 _definition ; Commonly used structure-type name. Usually only applied to minerals or inorganic compounds. ; data_chemical_name_systematic _name '_chemical_name_systematic' _category chemical _type char _example '1-bromoestra-1,3,5(10)-triene-3,17\b-diol' _definition ; IUPAC or Chemical Abstracts full name of the compound. ; data_chemical_optical_rotation _name '_chemical_optical_rotation' _category chemical _type char _example '[\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)' _definition ; The optical rotation in solution of the compound is specified in the following format: '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' where: TEMP is the temperature of the measurement in degrees Celsius, WAVE is an indication of the wavelength of the light used for the measurement, CONC is the concentration of the solution given as the mass of the substance in g per 100 ml of solution, SORT is the signed value (preceded by a + or a - sign) of 100.\a/(l.c), where \a is the signed optical rotation in degrees measured in a cell of length l in dm and c is the value of CONC as defined above, and SOLV is the chemical formula of the solvent. ; data_chemical_properties_biological _name '_chemical_properties_biological' _category chemical _type char loop_ _example ; diverse biological activities including use as a laxative and strong antibacterial activity against S. aureus and weak activity against cyclooxygenase-1 (COX-1) ; ; antibiotic activity against Bacillus subtilis (ATCC 6051) but no significant activity against Candida albicans (ATCC 14053), Aspergillus flavus (NRRL 6541) and Fusarium verticillioides (NRRL 25457) ; ; weakly potent lipoxygenase nonredox inhibitor ; ; no influenza A virus sialidase inhibitory and plaque reduction activities ; ; low toxicity against Drosophila melanogaster ; _definition ; A free-text description of the biological properties of the material. ; data_chemical_properties_physical _name '_chemical_properties_physical' _category chemical _type char loop_ _example air-sensitive moisture-sensitive hygroscopic deliquescent oxygen-sensitive photo-sensitive pyrophoric semiconductor 'ferromagnetic at low temperature' 'paramagnetic and thermochromic' _definition ; A free-text description of the physical properties of the material. ; data_chemical_temperature_decomposition _name '_chemical_temperature_decomposition' _category chemical _type numb _type_conditions esd _enumeration_range 0.0: _units K _units_detail kelvin _example 350 _definition ; The temperature in kelvins at which the solid decomposes. ; data_chemical_temperature_decomposition_ loop_ _name '_chemical_temperature_decomposition_gt' '_chemical_temperature_decomposition_lt' _category chemical _type numb _enumeration_range 0.0: _units K _units_detail kelvin _related_item '_chemical_temperature_decomposition' _related_function alternate _example 350 _definition ; A temperature in kelvins below which (*_lt) or above which (*_gt) the solid is known to decompose. These items allow a range of temperatures to be given. _chemical_temperature_decomposition should always be used in preference to these items whenever possible. ; data_chemical_temperature_sublimation _name '_chemical_temperature_sublimation' _category chemical _type numb _type_conditions esd _enumeration_range 0.0: _units K _units_detail kelvin _example 350 _definition ; The temperature in kelvins at which the solid sublimes. ; data_chemical_temperature_sublimation_ loop_ _name '_chemical_temperature_sublimation_gt' '_chemical_temperature_sublimation_lt' _category chemical _type numb _enumeration_range 0.0: _units K _units_detail kelvin _related_item '_chemical_temperature_sublimation' _related_function alternate _example 350 _definition ; A temperature in kelvins below which (*_lt) or above which (*_gt) the solid is known to sublime. These items allow a range of temperatures to be given. _chemical_temperature_sublimation should always be used in preference to these items whenever possible. ; ######################## ## CHEMICAL_CONN_ATOM ## ######################## data_chemical_conn_atom_[] _name '_chemical_conn_atom_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _chemical_conn_atom_number _chemical_conn_atom_type_symbol _chemical_conn_atom_display_x _chemical_conn_atom_display_y _chemical_conn_atom_NCA _chemical_conn_atom_NH 1 S .39 .81 1 0 2 S .39 .96 2 0 3 N .14 .88 3 0 4 C .33 .88 3 0 5 C .11 .96 2 2 6 C .03 .96 2 2 7 C .03 .80 2 2 8 C .11 .80 2 2 9 S .54 .81 1 0 10 S .54 .96 2 0 11 N .80 .88 3 0 12 C .60 .88 3 0 13 C .84 .96 2 2 14 C .91 .96 2 2 15 C .91 .80 2 2 16 C .84 .80 2 2 ; ; Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _chemical_conn_atom_ and _chemical_conn_bond_ categories record details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The _chemical_conn_atom_ data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide, they must also contain symmetry-generated atoms, so that the _chemical_conn_atom_ and _chemical_conn_bond_ data items will always describe a complete chemical entity. ; data_chemical_conn_atom_charge _name '_chemical_conn_atom_charge' _category chemical_conn_atom _type numb _list yes _list_reference '_chemical_conn_atom_type_symbol' _enumeration_range -6:6 _enumeration_default 0 loop_ _example _example_detail 1 'for an ammonium nitrogen' -1 'for a chloride ion' _definition ; The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. ; data_chemical_conn_atom_display_ loop_ _name '_chemical_conn_atom_display_x' '_chemical_conn_atom_display_y' _category chemical_conn_atom _type numb _list yes _list_reference '_chemical_conn_atom_type_symbol' _enumeration_range 0.0:1.0 _definition ; The 2D Cartesian coordinates (x,y) of the position of this atom in a recognizable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure. ; data_chemical_conn_atom_NCA _name '_chemical_conn_atom_NCA' _category chemical_conn_atom _type numb _list yes _list_reference '_chemical_conn_atom_type_symbol' _enumeration_range 0: _definition ; The number of connected atoms excluding terminal hydrogen atoms. ; data_chemical_conn_atom_NH _name '_chemical_conn_atom_NH' _category chemical_conn_atom _type numb _list yes _list_reference '_chemical_conn_atom_type_symbol' _enumeration_range 0: _definition ; The total number of hydrogen atoms attached to this atom, regardless of whether they are included in the refinement or the _atom_site_ list. This number will be the same as _atom_site_attached_hydrogens only if none of the hydrogen atoms appear in the _atom_site_ list. ; data_chemical_conn_atom_number _name '_chemical_conn_atom_number' _category chemical_conn_atom _type numb _list yes loop_ _list_link_child '_atom_site_chemical_conn_number' '_chemical_conn_bond_atom_1' '_chemical_conn_bond_atom_2' _list_reference '_chemical_conn_atom_type_symbol' _enumeration_range 1: _definition ; The chemical sequence number to be associated with this atom. ; data_chemical_conn_atom_type_symbol _name '_chemical_conn_atom_type_symbol' _category chemical_conn_atom _type char _list yes _list_mandatory yes _definition ; A code identifying the atom type. This code must match an _atom_type_symbol code in the _atom_type_ list or be a recognizable element symbol. ; ######################## ## CHEMICAL_CONN_BOND ## ######################## data_chemical_conn_bond_[] _name '_chemical_conn_bond_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _chemical_conn_bond_atom_1 _chemical_conn_bond_atom_2 _chemical_conn_bond_type 4 1 doub 4 3 sing 4 2 sing 5 3 sing 6 5 sing 7 6 sing 8 7 sing 8 3 sing 10 2 sing 12 9 doub 12 11 sing 12 10 sing 13 11 sing 14 13 sing 15 14 sing 16 15 sing 16 11 sing 17 5 sing 18 5 sing 19 6 sing 20 6 sing 21 7 sing 22 7 sing 23 8 sing 24 8 sing 25 13 sing 26 13 sing 27 14 sing 28 14 sing 29 15 sing 30 15 sing 31 16 sing 32 16 sing ; ; Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _chemical_conn_atom_ and _chemical_conn_bond_ categories record details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The _chemical_conn_bond_ data items specify the connections between the atoms in the _chemical_conn_atom_ list and the nature of the chemical bond between these atoms. ; data_chemical_conn_bond_atom_ loop_ _name '_chemical_conn_bond_atom_1' '_chemical_conn_bond_atom_2' _category chemical_conn_bond _type numb _list yes _list_link_parent '_chemical_conn_atom_number' _enumeration_range 1: _definition ; Atom numbers which must match with chemical sequence numbers specified as _chemical_conn_atom_number values. These link the bond connection to the chemical numbering and atom sites. ; data_chemical_conn_bond_type _name '_chemical_conn_bond_type' _category chemical_conn_bond _type char _list yes _list_reference '_chemical_conn_bond_atom_' loop_ _enumeration _enumeration_detail sing 'single bond' doub 'double bond' trip 'triple bond' quad 'quadruple bond' arom 'aromatic bond' poly 'polymeric bond' delo 'delocalized double bond' pi 'pi bond' _enumeration_default sing _definition ; The chemical bond type associated with the connection between the two sites _chemical_conn_bond_atom_1 and *_2. ; ###################### ## CHEMICAL_FORMULA ## ###################### data_chemical_formula_[] _name '_chemical_formula_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _chemical_formula_moiety 'C18 H25 N O3' _chemical_formula_sum 'C18 H25 N O3' _chemical_formula_weight 303.40 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _chemical_formula_iupac '[Mo (C O)4 (C18 H33 P)2]' _chemical_formula_moiety 'C40 H66 Mo O4 P2' _chemical_formula_structural '((C O)4 (P (C6 H11)3)2)Mo' _chemical_formula_sum 'C40 H66 Mo O4 P2' _chemical_formula_weight 768.81 ; ; Example 2 - based on data set 9597gaus of Alyea, Ferguson & Kannan [Acta Cryst. (1996), C52, 765-767]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; _chemical_formula_ items specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values. The following rules apply to the construction of the data items _chemical_formula_analytical, *_structural and *_sum. For the data item *_moiety, the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety but different requirements apply to the way that moieties are connected (see _chemical_formula_moiety). (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count). (4) Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parenthesis. That is, all element and group multipliers are assumed to be printed as subscripted numbers. (An exception to this rule exists for *_moiety formulae where pre- and post-multipliers are permitted for molecular units.) (5) Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula_structural, the order of the elements within any group or moiety depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetical order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula_moiety and _chemical_formula_sum. ; data_chemical_formula_analytical _name '_chemical_formula_analytical' _category chemical_formula _type char _example 'Fe2.45(2) Ni1.60(3) S4' _definition ; Formula determined by standard chemical analysis including trace elements. See the _chemical_formula_[] category description for rules for writing chemical formulae. Parentheses are used only for standard uncertainties (e.s.d.'s). ; data_chemical_formula_iupac _name '_chemical_formula_iupac' _category chemical_formula _type char _example '[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H' _definition ; Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other _chemical_formula_ entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other _chemical_formula_ data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications. ; data_chemical_formula_moiety _name '_chemical_formula_moiety' _category chemical_formula _type char loop_ _example 'C7 H4 Cl Hg N O3 S' 'C12 H17 N4 O S 1+, C6 H2 N3 O7 1-' 'C12 H16 N2 O6, 5(H2 O1)' "(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)" _definition ; Formula with each discrete bonded residue or ion shown as a separate moiety. See the _chemical_formula_[] category description for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: (1) Moieties are separated by commas ','. (2) The order of elements within a moiety follows general rule (5) in the _chemical_formula_[] category description. (3) Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. (4) Charges should be placed at the end of the moiety. The charge '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties. ; data_chemical_formula_structural _name '_chemical_formula_structural' _category chemical_formula _type char loop_ _example 'Ca ((Cl O3)2 O)2 (H2 O)6' '(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2' _definition ; See the _chemical_formula_[] category description for the rules for writing chemical formulae for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. This formula should correspond to the structure as actually reported, i.e. trace elements not included in atom-type and atom-site lists should not be included in this formula (see also _chemical_formula_analytical). ; data_chemical_formula_sum _name '_chemical_formula_sum' _category chemical_formula _type char loop_ _example 'C18 H19 N7 O8 S' _definition ; See the _chemical_formula_[] category description for the rules for writing chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in general rule (5) in the _chemical_formula_[] category description. Parentheses are not normally used. ; data_chemical_formula_weight _name '_chemical_formula_weight' _category chemical_formula _type numb _enumeration_range 1.0: _units Da _units_detail 'daltons' _definition ; Formula mass in daltons. This mass should correspond to the formulae given under _chemical_formula_structural, *_iupac, *_moiety or *_sum and, together with the Z value and cell parameters, should yield the density given as _exptl_crystal_density_diffrn. ; data_chemical_formula_weight_meas _name '_chemical_formula_weight_meas' _category chemical_formula _type numb _enumeration_range 1.0: _units Da _units_detail 'daltons' _definition ; Formula mass in daltons measured by a non-diffraction experiment. ; ############## ## CITATION ## ############## data_citation_[] _name '_citation_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _citation_id _citation_coordinate_linkage _citation_title _citation_country _citation_page_first _citation_page_last _citation_year _citation_journal_abbrev _citation_journal_volume _citation_journal_issue _citation_journal_id_ASTM _citation_journal_id_ISSN _citation_book_title _citation_book_publisher _citation_book_id_ISBN _citation_special_details primary yes ; Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-Angstroms resolution. ; US 14209 14219 1990 'J. Biol. Chem.' 265 . HBCHA3 0021-9258 . . . ; The publication that directly relates to this coordinate set. ; 2 no ; Three-dimensional structure of aspartyl-protease from human immunodeficiency virus HIV-1. ; UK 615 619 1989 'Nature' 337 . NATUAS 0028-0836 . . . ; Determination of the structure of the unliganded enzyme. ; 3 no ; Crystallization of the aspartylprotease from human immunodeficiency virus, HIV-1. ; US 1919 1921 1989 'J. Biol. Chem.' 264 . HBCHA3 0021-9258 . . . ; Crystallization of the unliganded enzyme. ; ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the CITATION category record details about the literature cited as being relevant to the contents of the data block. ; data_citation_abstract _name '_citation_abstract' _category citation _type char _list yes _list_reference '_citation_id' _definition ; Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information. ; data_citation_abstract_id_CAS _name '_citation_abstract_id_CAS' _category citation _type char _list yes _list_reference '_citation_id' _definition ; The Chemical Abstracts Service (CAS) abstract identifier; relevant for journal articles. ; data_citation_book_id_ISBN _name '_citation_book_id_ISBN' _category citation _type char _list yes _list_reference '_citation_id' _definition ; The International Standard Book Number (ISBN) code assigned to the book cited; relevant for books or book chapters. ; data_citation_book_publisher _name '_citation_book_publisher' _category citation _type char _list yes _list_reference '_citation_id' _example 'John Wiley' _definition ; The name of the publisher of the citation; relevant for books or book chapters. ; data_citation_book_publisher_city _name '_citation_book_publisher_city' _category citation _type char _list yes _list_reference '_citation_id' _example 'New York' _definition ; The location of the publisher of the citation; relevant for books or book chapters. ; data_citation_book_title _name '_citation_book_title' _category citation _type char _list yes _list_reference '_citation_id' _definition ; The title of the book in which the citation appeared; relevant for books or book chapters. ; data_citation_coordinate_linkage _name '_citation_coordinate_linkage' _category citation _type char _list yes _list_reference '_citation_id' loop_ _enumeration _enumeration_detail no 'citation unrelated to current coordinates' n 'abbreviation for "no"' yes 'citation related to current coordinates' y 'abbreviation for "yes"' _definition ; _citation_coordinate_linkage states whether or not this citation is concerned with precisely the set of coordinates given in the data block. If, for instance, the publication described the same structure, but the coordinates had undergone further refinement prior to creation of the data block, the value of this data item would be 'no'. ; data_citation_country _name '_citation_country' _category citation _type char _list yes _list_reference '_citation_id' _definition ; The country of publication; relevant for books and book chapters. ; data_citation_database_id_CSD _name '_citation_database_id_CSD' _category citation _type char _list yes _list_reference '_citation_id' _example LEKKUH _definition ; Identifier ('refcode') of the database record in the Cambridge Structural Database that contains details of the cited structure. ; data_citation_database_id_Medline _name '_citation_database_id_Medline' _category citation _type numb _list yes _list_reference '_citation_id' _enumeration_range 1: _example 89064067 _definition ; Accession number used by Medline to categorize a specific bibliographic entry. ; data_citation_id _name '_citation_id' _category citation _type char _list yes _list_mandatory yes loop_ _list_link_child '_citation_author_citation_id' '_citation_editor_citation_id' loop_ _example primary 1 2 3 _definition ; The value of _citation_id must uniquely identify a record in the _citation_ list. The _citation_id 'primary' should be used to indicate the citation that the author(s) consider to be the most pertinent to the contents of the data block. Note that this item need not be a number; it can be any unique identifier. ; data_citation_journal_abbrev _name '_citation_journal_abbrev' _category citation _type char _list yes _list_reference '_citation_id' _example 'J. Mol. Biol.' _definition ; Abbreviated name of the journal cited as given in the Chemical Abstracts Service Source Index. ; data_citation_journal_id_ASTM _name '_citation_journal_id_ASTM' _category citation _type char _list yes _list_reference '_citation_id' _definition ; The American Society for Testing and Materials (ASTM) code assigned to the journal cited (also referred to as the CODEN designator of the Chemical Abstracts Service); relevant for journal articles. ; data_citation_journal_id_CSD _name '_citation_journal_id_CSD' _category citation _type char _list yes _list_reference '_citation_id' _example '0070' _definition ; The Cambridge Structural Database (CSD) code assigned to the journal cited; relevant for journal articles. This is also the system used at the Protein Data Bank (PDB). ; data_citation_journal_id_ISSN _name '_citation_journal_id_ISSN' _category citation _type char _list yes _list_reference '_citation_id' _definition ; The International Standard Serial Number (ISSN) code assigned to the journal cited; relevant for journal articles. ; data_citation_journal_full _name '_citation_journal_full' _category citation _type char _list yes _list_reference '_citation_id' _example 'Journal of Molecular Biology' _definition ; Full name of the journal cited; relevant for journal articles. ; data_citation_journal_issue _name '_citation_journal_issue' _category citation _type char _list yes _list_reference '_citation_id' _example 2 _definition ; Issue number of the journal cited; relevant for journal articles. ; data_citation_journal_volume _name '_citation_journal_volume' _category citation _type char _list yes _list_reference '_citation_id' _example 174 _definition ; Volume number of the journal cited; relevant for journal articles. ; data_citation_language _name '_citation_language' _category citation _type char _list yes _list_reference '_citation_id' _example German _definition ; Language in which the cited article is written. ; data_citation_page_ loop_ _name '_citation_page_first' '_citation_page_last' _category citation _type char _list yes _list_reference '_citation_id' _definition ; The first and last pages of the citation; relevant for journal articles, books and book chapters. ; data_citation_special_details _name '_citation_special_details' _category citation _type char _list yes _list_reference '_citation_id' loop_ _example ; citation relates to this precise coordinate set ; ; citation relates to earlier low-resolution structure ; ; citation relates to further refinement of structure reported in citation 2 ; _definition ; A description of special aspects of the relationship of the contents of the data block to the literature item cited. ; data_citation_title _name '_citation_title' _category citation _type char _list yes _list_reference '_citation_id' _example ; Structure of diferric duck ovotransferrin at 2.35 \%A resolution. ; _definition ; The title of the citation; relevant for journal articles, books and book chapters. ; data_citation_year _name '_citation_year' _category citation _type numb _list yes _list_reference '_citation_id' _example 1984 _definition ; The year of the citation; relevant for journal articles, books and book chapters. ; ##################### ## CITATION_AUTHOR ## ##################### data_citation_author_[] _name '_citation_author_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _citation_author_citation_id _citation_author_name primary 'Fitzgerald, P.M.D.' primary 'McKeever, B.M.' primary 'Van Middlesworth, J.F.' primary 'Springer, J.P.' primary 'Heimbach, J.C.' primary 'Leu, C.-T.' primary 'Herber, W.K.' primary 'Dixon, R.A.F.' primary 'Darke, P.L.' 2 'Navia, M.A.' 2 'Fitzgerald, P.M.D.' 2 'McKeever, B.M.' 2 'Leu, C.-T.' 2 'Heimbach, J.C.' 2 'Herber, W.K.' 2 'Sigal, I.S.' 2 'Darke, P.L.' 2 'Springer, J.P.' 3 'McKeever, B.M.' 3 'Navia, M.A.' 3 'Fitzgerald, P.M.D.' 3 'Springer, J.P.' 3 'Leu, C.-T.' 3 'Heimbach, J.C.' 3 'Herber, W.K.' 3 'Sigal, I.S.' 3 'Darke, P.L.' ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the CITATION_AUTHOR category record details about the authors associated with the citations in the _citation_ list. ; data_citation_author_citation_id _name '_citation_author_citation_id' _category citation_author _type char _list yes _list_mandatory yes _list_link_parent '_citation_id' _definition ; The value of _citation_author_citation_id must match an identifier specified by _citation_id in the _citation_ list. ; data_citation_author_name _name '_citation_author_name' _category citation_author _type char _list yes _list_mandatory yes loop_ _example 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A.' 'M\"uller, H.A.' 'Ross II, C.R.' _definition ; Name of an author of the citation; relevant for journal articles, books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; data_citation_author_ordinal _name '_citation_author_ordinal' _category citation_author _type char _list yes _definition ; This data name defines the order of the author's name in the list of authors of a citation. ; ##################### ## CITATION_EDITOR ## ##################### data_citation_editor_[] _name '_citation_editor_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _citation_editor_citation_id _citation_editor_name 5 'McKeever, B.M.' 5 'Navia, M.A.' 5 'Fitzgerald, P.M.D.' 5 'Springer, J.P.' ; ; Example 1 - hypothetical example. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the CITATION_EDITOR category record details about the editor associated with the book or book chapter citations in the _citation_ list. ; data_citation_editor_citation_id _name '_citation_editor_citation_id' _category citation_editor _type char _list yes _list_mandatory yes _list_link_parent '_citation_id' _definition ; The value of _citation_editor_citation_id must match an identifier specified by _citation_id in the _citation_ list. ; data_citation_editor_name _name '_citation_editor_name' _category citation_editor _type char _list yes _list_mandatory yes loop_ _example 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A.' 'M\"uller, H.A.' 'Ross II, C.R.' _definition ; Name of an editor of the citation; relevant for books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; data_citation_editor_ordinal _name '_citation_editor_ordinal' _category citation_editor _type char _list yes _definition ; This data name defines the order of the editor's name in the list of editors of a citation. ; ############### ## COMPUTING ## ############### data_computing_[] _name '_computing_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _computing_data_collection 'CAD-4 (Enraf-Nonius, 1989)' _computing_cell_refinement 'CAD-4 (Enraf-Nonius, 1989)' _computing_data_reduction 'CFEO (Solans, 1978)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material 'PARST (Nardelli, 1983)' ; ; Example 1 - Rodr\'iguez-Romero, Ruiz-P\'erez & Solans [Acta Cryst. (1996), C52, 1415-1417]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the COMPUTING category record details about the computer programs used in the crystal structure analysis. ; data_computing_ loop_ _name '_computing_cell_refinement' '_computing_data_collection' '_computing_data_reduction' '_computing_molecular_graphics' '_computing_publication_material' '_computing_structure_refinement' '_computing_structure_solution' _category computing _type char loop_ _example 'CAD-4 (Enraf-Nonius, 1989)' 'DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)' 'FRODO (Jones, 1986), ORTEP (Johnson, 1965)' 'CRYSTALS (Watkin, 1988)' 'SHELX85 (Sheldrick, 1985)' _definition ; Software used in the processing of the data. Give the program or package name and a brief reference. ; ############## ## DATABASE ## ############## data_database_[] _name '_database_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _database_code_CSD 'VOBYUG' ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DATABASE category record details about the database identifiers of the data block. These data items are assigned by database managers and should only appear in a CIF if they originate from that source. ; data_database_code_ loop_ _name '_database_code_CAS' '_database_code_CSD' '_database_code_ICSD' '_database_code_MDF' '_database_code_NBS' '_database_code_PDB' '_database_code_PDF' _category database _type char _definition ; The codes are assigned by databases: Chemical Abstracts; Cambridge Structural Database (organic and metal-organic compounds); Inorganic Crystal Structure Database; Metals Data File (metal structures); NBS (NIST) Crystal Data Database (lattice parameters); Protein Data Bank; and the Powder Diffraction File (JCPDS/ICDD). ; data_database_code_depnum_ccdc_fiz _name '_database_code_depnum_ccdc_fiz' _category database _type char _definition ; Deposition numbers assigned by the Fachinformationszentrum Karlsruhe (FIZ) to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC). ; data_database_code_depnum_ccdc_journal _name '_database_code_depnum_ccdc_journal' _category database _type char _definition ; Deposition numbers assigned by various journals to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC). ; data_database_code_depnum_ccdc_archive _name '_database_code_depnum_ccdc_archive' _category database _type char _definition ; Deposition numbers assigned by the Cambridge Crystallographic Data Centre (CCDC) to files containing structural information archived by the CCDC. ; data_database_CSD_history _name '_database_CSD_history' _category database _type char _definition ; A history of changes made by the Cambridge Crystallographic Data Centre and incorporated into the Cambridge Structural Database (CSD). ; data_database_journal_ loop_ _name '_database_journal_ASTM' '_database_journal_CSD' _category database _type char _definition ; The ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service, and the journal code used in the Cambridge Structural Database. ; ############ ## DIFFRN ## ############ data_diffrn_[] _name '_diffrn_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _diffrn_special_details ; \q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% min^-1^. Background counts for 5 s on each side every scan. ; _diffrn_ambient_temperature 293 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DIFFRN category record details about the intensity measurements. ; data_diffrn_ambient_environment _name '_diffrn_ambient_environment' _category diffrn _type char loop_ _example He vacuum 'mother liquor' _definition ; The gas or liquid surrounding the sample, if not air. ; data_diffrn_ambient_pressure _name '_diffrn_ambient_pressure' _category diffrn _type numb _type_conditions esd _enumeration_range 0.0: _units kPa _units_detail 'kilopascals' _definition ; The mean hydrostatic pressure in kilopascals at which the intensities were measured. ; data_diffrn_ambient_pressure_ loop_ _name '_diffrn_ambient_pressure_gt' '_diffrn_ambient_pressure_lt' _category diffrn _type numb _related_item '_diffrn_ambient_pressure' _related_function alternate _enumeration_range 0.0: _units kPa _units_detail 'kilopascals' _definition ; The mean hydrostatic pressure in kilopascals above which (*_gt) or below which (*_lt) the intensities were measured. These items allow for a pressure range to be given. _diffrn_ambient_pressure should always be used in preference to these items whenever possible. ; data_diffrn_ambient_temperature _name '_diffrn_ambient_temperature' _category diffrn _type numb _type_conditions esd _enumeration_range 0.0: _units K _units_detail kelvin _definition ; The mean temperature in kelvins at which the intensities were measured. ; data_diffrn_ambient_temperature_ loop_ _name '_diffrn_ambient_temperature_gt' '_diffrn_ambient_temperature_lt' _category diffrn _type numb _related_item '_diffrn_ambient_temperature' _related_function alternate _enumeration_range 0.0: _units K _units_detail kelvin _definition ; The mean temperature in kelvins above which (*_gt) or below which (*_lt) the intensities were measured. These items allow a range of temperatures to be given. _diffrn_ambient_temperature should always be used in preference to these items whenever possible. ; data_diffrn_crystal_treatment _name '_diffrn_crystal_treatment' _category diffrn _type char loop_ _example 'equilibrated in hutch for 24 hours' 'flash frozen in liquid nitrogen' 'slow cooled with direct air stream' _definition ; Remarks about how the crystal was treated prior to the intensity measurements. Particularly relevant when intensities were measured at low temperature. ; data_diffrn_measured_fraction_theta_full _name '_diffrn_measured_fraction_theta_full' _category diffrn _type numb _enumeration_range 0:1.0 _definition ; Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns_theta_full. ; data_diffrn_measured_fraction_theta_max _name '_diffrn_measured_fraction_theta_max' _category diffrn _type numb _enumeration_range 0:1.0 _definition ; Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns_theta_max. ; data_diffrn_special_details _name '_diffrn_special_details' _category diffrn _type char _example ; The results may not be entirely reliable as the measurement was made during a heat wave when the air-conditioning had failed. ; _definition ; Special details of the intensity-measurement process. Should include information about source instability, crystal motion, degradation and so on. ; data_diffrn_symmetry_description _name '_diffrn_symmetry_description' _category diffrn _type char _definition ; Observed diffraction point symmetry, systematic absences and possible space group(s) or superspace group(s) compatible with these. ; ####################### ## DIFFRN_ATTENUATOR ## ####################### data_diffrn_attenuator_[] _name '_diffrn_attenuator_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 0 1.00 1 16.97 2 33.89 ; ; Example 1 - hypothetical example. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DIFFRN_ATTENUATOR category record details about the diffraction attenuator scales employed. ; data_diffrn_attenuator_code _name '_diffrn_attenuator_code' _category diffrn_attenuator _type char _list yes _list_mandatory yes _list_link_child '_diffrn_refln_attenuator_code' _definition ; A code associated with a particular attenuator setting. This code is referenced by the _diffrn_refln_attenuator_code which is stored with the intensities. See _diffrn_attenuator_scale. ; data_diffrn_attenuator_material _name '_diffrn_attenuator_material' _category diffrn_attenuator _type char _list yes _list_reference '_diffrn_attenuator_code' _definition ; Material from which the attenuator is made. ; data_diffrn_attenuator_scale _name '_diffrn_attenuator_scale' _category diffrn_attenuator _type numb _list yes _list_reference '_diffrn_attenuator_code' _enumeration_range 1.0: _definition ; The scale factor applied when an intensity measurement is reduced by an attenuator identified by _diffrn_attenuator_code. The measured intensity must be multiplied by this scale to convert it to the same scale as unattenuated intensities. ; ##################### ## DIFFRN_DETECTOR ## ##################### data_diffrn_detector_[] _name '_diffrn_detector_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _diffrn_detector 'multiwire' _diffrn_detector_type 'Siemens' ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DIFFRN_DETECTOR category describe the detector used to measure the scattered radiation, including any analyser and post-sample collimation. ; data_diffrn_detector _name '_diffrn_detector' _category diffrn_detector _type char _related_item '_diffrn_radiation_detector' _related_function alternate loop_ _example 'photographic film' 'scintillation counter' 'CCD plate' 'BF~3~ counter' _definition ; The general class of the radiation detector. ; data_diffrn_detector_area_resol_mean _name '_diffrn_detector_area_resol_mean' _category diffrn_detector _type numb _enumeration_range 0.0: _units mm^-1^ _units_detail 'pixels per millimetre' _definition ; The resolution of an area detector, in pixels/mm. ; data_diffrn_detector_details _name '_diffrn_detector_details' _category diffrn_detector _type char _definition ; A description of special aspects of the radiation detector. ; data_diffrn_detector_dtime _name '_diffrn_detector_dtime' _category diffrn_detector _related_item '_diffrn_radiation_detector_dtime' _related_function alternate _type numb _enumeration_range 0.0: _definition ; The deadtime in microseconds of the detector used to measure the diffraction intensities. ; data_diffrn_detector_type _name '_diffrn_detector_type' _category diffrn_detector _type char _definition ; The make, model or name of the detector device used. ; data_diffrn_radiation_detector _name '_diffrn_radiation_detector' _category diffrn_detector _type char _related_item '_diffrn_detector' _related_function replace _definition ; The detector used to measure the diffraction intensities. ; data_diffrn_radiation_detector_dtime _name '_diffrn_radiation_detector_dtime' _category diffrn_detector _type numb _enumeration_range 0.0: _related_item '_diffrn_detector_dtime' _related_function replace _definition ; The deadtime in microseconds of the detector used to measure the diffraction intensities. ; ######################## ## DIFFRN_MEASUREMENT ## ######################## data_diffrn_measurement_[] _name '_diffrn_measurement_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _diffrn_measurement_device_type 'Philips PW1100/20 diffractometer' _diffrn_measurement_method \q/2\q ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DIFFRN_MEASUREMENT category refer to the mounting of the sample and to the goniometer on which it is mounted. ; data_diffrn_measurement_details _name '_diffrn_measurement_details' _category diffrn_measurement _type char _example '440 frames of 0.25\%' _definition ; A description of special aspects of the intensity measurement. ; data_diffrn_measurement_device _name '_diffrn_measurement_device' _category diffrn_measurement _type char loop_ _example 'three-circle diffractometer' 'four-circle diffractometer' '\k-geometry diffractometer' 'oscillation camera' 'precession camera' _definition ; The general class of goniometer or device used to support and orient the specimen. ; data_diffrn_measurement_device_details _name '_diffrn_measurement_device_details' _category diffrn_measurement _type char _example ; commercial goniometer modified locally to allow for 90\% \t arc ; _definition ; A description of special aspects of the device used to measure the diffraction intensities. ; data_diffrn_measurement_device_type _name '_diffrn_measurement_device_type' _category diffrn_measurement _type char _definition ; The make, model or name of the measurement device (goniometer) used. ; data_diffrn_measurement_method _name '_diffrn_measurement_method' _category diffrn_measurement _type char _example 'profile data from \q/2\q scans' _definition ; Method used to measure the intensities. ; data_diffrn_measurement_specimen_support _name '_diffrn_measurement_specimen_support' _category diffrn_measurement _type char loop_ _example 'glass capillary' 'quartz capillary' 'fiber' 'metal loop' _definition ; The physical device used to support the crystal during data collection. ; ########################## ## DIFFRN_ORIENT_MATRIX ## ########################## data_diffrn_orient_matrix_[] _name '_diffrn_orient_matrix_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _diffrn_orient_matrix_UB_11 -0.04170 _diffrn_orient_matrix_UB_12 -0.01429 _diffrn_orient_matrix_UB_13 -0.02226 _diffrn_orient_matrix_UB_21 -0.00380 _diffrn_orient_matrix_UB_22 -0.05578 _diffrn_orient_matrix_UB_23 -0.05048 _diffrn_orient_matrix_UB_31 0.00587 _diffrn_orient_matrix_UB_32 -0.13766 _diffrn_orient_matrix_UB_33 0.02277 _diffrn_orient_matrix_type 'TEXSAN convention (MSC, 1989)' ; ; Example 1 - data set n-alkylation_C-4 of Hussain, Fleming, Norman & Chang [Acta Cryst. (1996), C52, 1010-1012]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DIFFRN_ORIENT_MATRIX category record details about the orientation matrix used in the measurement of the diffraction intensities. ; data_diffrn_orient_matrix_type _name '_diffrn_orient_matrix_type' _category diffrn_orient_matrix _type char _definition ; A description of the orientation matrix type and how it should be applied to define the orientation of the crystal precisely with respect to the diffractometer axes. ; data_diffrn_orient_matrix_UB_ loop_ _name '_diffrn_orient_matrix_UB_11' '_diffrn_orient_matrix_UB_12' '_diffrn_orient_matrix_UB_13' '_diffrn_orient_matrix_UB_21' '_diffrn_orient_matrix_UB_22' '_diffrn_orient_matrix_UB_23' '_diffrn_orient_matrix_UB_31' '_diffrn_orient_matrix_UB_32' '_diffrn_orient_matrix_UB_33' _category diffrn_orient_matrix _type numb _definition ; The elements of the diffractometer orientation matrix. These define the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See _diffrn_orient_matrix_type. ; ######################### ## DIFFRN_ORIENT_REFLN ## ######################### data_diffrn_orient_refln_[] _name '_diffrn_orient_refln_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _diffrn_orient_refln_index_h _diffrn_orient_refln_index_k _diffrn_orient_refln_index_l _diffrn_orient_refln_angle_theta _diffrn_orient_refln_angle_phi _diffrn_orient_refln_angle_omega _diffrn_orient_refln_angle_kappa -3 2 3 7.35 44.74 2.62 17.53 -4 1 0 9.26 83.27 8.06 5.79 0 0 6 5.85 -43.93 -25.36 86.20 2 1 3 7.36 -57.87 6.26 5.42 0 0 -6 5.85 -161.59 36.96 -86.79 -3 1 0 6.74 80.28 5.87 2.60 2 0 3 5.86 -76.86 -0.17 21.34 0 0 12 11.78 -44.02 -19.51 86.41 0 0 -12 11.78 -161.67 42.81 -86.61 -5 1 0 11.75 86.24 9.16 7.44 0 4 6 11.82 -19.82 10.45 4.19 5 0 6 14.13 -77.28 10.17 15.34 8 0 0 20.79 -77.08 25.30 -13.96 ; ; Example 1 - typical output listing from an Enraf-Nonius CAD-4 diffractometer. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DIFFRN_ORIENT_REFLN category record details about the reflections that define the orientation matrix used in the measurement of the diffraction intensities. ; data_diffrn_orient_refln_angle_ loop_ _name '_diffrn_orient_refln_angle_chi' '_diffrn_orient_refln_angle_kappa' '_diffrn_orient_refln_angle_omega' '_diffrn_orient_refln_angle_phi' '_diffrn_orient_refln_angle_psi' '_diffrn_orient_refln_angle_theta' _category diffrn_orient_refln _type numb _list yes _list_reference '_diffrn_orient_refln_index_' _units deg _units_detail 'degrees' _definition ; Diffractometer angles of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix_UB_ and _diffrn_orient_refln_index_h, *_k and *_l. ; data_diffrn_orient_refln_index_ loop_ _name '_diffrn_orient_refln_index_h' '_diffrn_orient_refln_index_k' '_diffrn_orient_refln_index_l' _category diffrn_orient_refln _type numb _list yes _list_mandatory yes _definition ; The indices of a reflection used to define the orientation matrix. See _diffrn_orient_matrix_. ; ###################### ## DIFFRN_RADIATION ## ###################### data_diffrn_radiation_[] _name '_diffrn_radiation_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_monochromator 'graphite' ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DIFFRN_RADIATION category describe the radiation used in measuring the diffraction intensities, its collimation and monochromatization before the sample. Post-sample treatment of the beam is described by data items in the DIFFRN_DETECTOR category. ; data_diffrn_radiation_collimation _name '_diffrn_radiation_collimation' _category diffrn_radiation _type char loop_ _example '0.3 mm double-pinhole' '0.5 mm' 'focusing mirrors' _definition ; The collimation or focusing applied to the radiation. ; data_diffrn_radiation_filter_edge _name '_diffrn_radiation_filter_edge' _category diffrn_radiation _type numb _enumeration_range 0.0: _units A _units_detail 'angstroms' _definition ; Absorption edge in angstroms of the radiation filter used. ; data_diffrn_radiation_inhomogeneity _name '_diffrn_radiation_inhomogeneity' _category diffrn_radiation _type numb _enumeration_range 0.0: _definition ; Half-width in millimetres of the incident beam in the direction perpendicular to the diffraction plane. ; data_diffrn_radiation_monochromator _name '_diffrn_radiation_monochromator' _category diffrn_radiation _type char loop_ _example 'Zr filter' 'Ge 220' 'none' 'equatorial mounted graphite' _definition ; The method used to obtain monochromatic radiation. If a mono- chromator crystal is used, the material and the indices of the Bragg reflection are specified. ; data_diffrn_radiation_polarisn_norm _name '_diffrn_radiation_polarisn_norm' _category diffrn_radiation _type numb _enumeration_range -180.0:180.0 _units deg _units_detail 'degrees' _definition ; The angle in degrees, as viewed from the specimen, between the perpendicular component of the polarization and the diffraction plane. See _diffrn_radiation_polarisn_ratio. ; data_diffrn_radiation_polarisn_ratio _name '_diffrn_radiation_polarisn_ratio' _category diffrn_radiation _type numb _enumeration_range 0.0: _definition ; Polarization ratio of the diffraction beam incident on the crystal. It is the ratio of the perpendicularly polarized to the parallel polarized components of the radiation. The perpendicular component forms an angle of _diffrn_radiation_polarisn_norm to the normal to the diffraction plane of the sample (i.e. the plane containing the incident and reflected beams). ; data_diffrn_radiation_probe _name '_diffrn_radiation_probe' _category diffrn_radiation _type char loop_ _enumeration x-ray neutron electron gamma _definition ; The nature of the radiation used (i.e. the name of the subatomic particle or the region of the electromagnetic spectrum). It is strongly recommended that this information be given, so that the probe radiation can be simply determined. ; data_diffrn_radiation_type _name '_diffrn_radiation_type' _category diffrn_radiation _type char loop_ _example 'Cu K\a' 'Cu K\a~1~' 'Cu K-L~2,3~' white-beam _definition ; The type of the radiation. This is used to give a more detailed description than _diffrn_radiation_probe and is typically a description of the X-ray wavelength in Siegbahn notation. ; data_diffrn_radiation_xray_symbol _name '_diffrn_radiation_xray_symbol' _category diffrn_radiation _type char loop_ _enumeration _enumeration_detail K-L~3~ 'K\a~1~ in older Siegbahn notation' K-L~2~ 'K\a~2~ in older Siegbahn notation' K-M~3~ 'K\b~1~ in older Siegbahn notation' K-L~2,3~ 'use where K-L~3~ and K-L~2~ are not resolved' _definition ; The IUPAC symbol for the X-ray wavelength for the probe radiation. ; ################################### ### DIFFRN_RADIATION_WAVELENGTH ### ################################### data_diffrn_radiation_wavelength_[] _name '_diffrn_radiation_wavelength_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _diffrn_radiation_wavelength 1.5418 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DIFFRN_RADIATION_WAVELENGTH category describe the wavelength of the radiation used in measuring the diffraction intensities. Items may be looped to identify and assign weights to distinct wavelength components from a polychromatic beam. ; data_diffrn_radiation_wavelength _name '_diffrn_radiation_wavelength' _category diffrn_radiation_wavelength _type numb _list both _list_reference '_diffrn_radiation_wavelength_id' _enumeration_range 0.0: _units A _units_detail 'angstroms' _definition ; The radiation wavelength in angstroms. ; data_diffrn_radiation_wavelength_id _name '_diffrn_radiation_wavelength_id' _category diffrn_radiation_wavelength _type char _list yes _list_mandatory yes _list_link_child '_diffrn_refln_wavelength_id' loop_ _example x1 x2 neut _definition ; An arbitrary code identifying each value of _diffrn_radiation_wavelength. Items in the DIFFRN_RADIATION category are looped when multiple wavelengths are used. This code is used to link with the _diffrn_refln_ list. It must match with one of the _diffrn_refln_wavelength_id codes. ; data_diffrn_radiation_wavelength_wt _name '_diffrn_radiation_wavelength_wt' _category diffrn_radiation_wavelength _type numb _list yes _list_reference '_diffrn_radiation_wavelength_id' _enumeration_range 0.0:1.0 _enumeration_default 1.0 _definition ; The relative weight of a wavelength identified by the code _diffrn_radiation_wavelength_id in the list of wavelengths. ; ################## ## DIFFRN_REFLN ## ################## data_diffrn_refln_[] _name '_diffrn_refln_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_angle_chi _diffrn_refln_scan_rate _diffrn_refln_counts_bg_1 _diffrn_refln_counts_total _diffrn_refln_counts_bg_2 _diffrn_refln_angle_theta _diffrn_refln_angle_phi _diffrn_refln_angle_omega _diffrn_refln_angle_kappa _diffrn_refln_scan_width _diffrn_refln_elapsed_time 0 0 -16 0. 4.12 28 127 36 33.157 -75.846 16.404 50.170 1.516 19.43 0 0 -15 0. 4.12 38 143 28 30.847 -75.846 14.094 50.170 1.516 19.82 0 0 -14 0. 1.03 142 742 130 28.592 -75.846 11.839 50.170 1.516 21.32 0 0 -13 0. 4.12 26 120 37 26.384 -75.846 9.631 50.170 1.450 21.68 0 0 -12 0. 0.97 129 618 153 24.218 -75.846 7.464 50.170 1.450 23.20 0 0 -11 0. 4.12 33 107 38 22.087 -75.846 5.334 50.170 1.384 23.55 0 0 -10 0. 4.12 37 146 33 19.989 -75.846 3.235 50.170 1.384 23.90 0 0 -9 0. 4.12 50 179 49 17.918 -75.846 1.164 50.170 1.384 24.25 # - - - - data truncated for brevity - - - - 3 4 -4 0. 1.03 69 459 73 30.726 -53.744 46.543 -47.552 1.516 2082.58 3 4 -5 0. 1.03 91 465 75 31.407 -54.811 45.519 -42.705 1.516 2084.07 3 14 -6 0. 1.03 84 560 79 32.228 -55.841 44.745 -38.092 1.516 2085.57 # - - - - data truncated for brevity - - - - ; ; Example 1 - extracted from the CAD-4 listing for Tl~2~Cd~2~(SO~4~)~3~ at 85 K (unpublished). ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DIFFRN_REFLN category record details about the intensities measured in the diffraction experiment. The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. (The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements. The DIFFRN_REFLNS data items are not looped.) ; data_diffrn_refln_angle_ loop_ _name '_diffrn_refln_angle_chi' '_diffrn_refln_angle_kappa' '_diffrn_refln_angle_omega' '_diffrn_refln_angle_phi' '_diffrn_refln_angle_psi' '_diffrn_refln_angle_theta' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _units deg _units_detail 'degrees' _definition ; The diffractometer angles of a reflection in degrees. These correspond to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; data_diffrn_refln_attenuator_code _name '_diffrn_refln_attenuator_code' _category diffrn_refln _type char _list yes _list_reference '_diffrn_refln_index_' _list_link_parent '_diffrn_attenuator_code' _definition ; The code identifying the attenuator setting for this reflection. This code must match one of the _diffrn_attenuator_code values. ; data_diffrn_refln_class_code _name '_diffrn_refln_class_code' _category diffrn_refln _type char _list yes _list_reference '_diffrn_refln_index_' _list_link_parent '_diffrn_reflns_class_code' _definition ; The code identifying the class to which this reflection has been assigned. This code must match a value of _diffrn_reflns_class_code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. ; data_diffrn_refln_counts_ loop_ _name '_diffrn_refln_counts_bg_1' '_diffrn_refln_counts_bg_2' '_diffrn_refln_counts_net' '_diffrn_refln_counts_peak' '_diffrn_refln_counts_total' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _definition ; The diffractometer counts for the measurements: background before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak). ; data_diffrn_refln_crystal_id _name '_diffrn_refln_crystal_id' _category diffrn_refln _type char _list yes _list_reference '_diffrn_refln_index_' _list_link_parent '_exptl_crystal_id' _definition ; Code identifying each crystal if multiple crystals are used. Is used to link with _exptl_crystal_id in the _exptl_crystal_ list. ; data_diffrn_refln_detect_slit_ loop_ _name '_diffrn_refln_detect_slit_horiz' '_diffrn_refln_detect_slit_vert' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0.0:90.0 _units deg _units_detail 'degrees' _definition ; Total slit apertures in degrees in the diffraction plane (*_horiz) and perpendicular to the diffraction plane (*_vert). ; data_diffrn_refln_elapsed_time _name '_diffrn_refln_elapsed_time' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0.0: _units min _units_detail 'minutes' _definition ; Elapsed time in minutes from the start of the diffraction experiment to the measurement of this intensity. ; data_diffrn_refln_index_ loop_ _name '_diffrn_refln_index_h' '_diffrn_refln_index_k' '_diffrn_refln_index_l' _category diffrn_refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of a measured reflection. These need not match the _refln_index_h, *_k, *_l values if a transformation of the original measured cell has taken place. Details of the cell transformation are given in _diffrn_reflns_reduction_process. See also _diffrn_reflns_transf_matrix_. ; data_diffrn_refln_intensity_net _name '_diffrn_refln_intensity_net' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0: _definition ; Net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. ; data_diffrn_refln_intensity_sigma _name '_diffrn_refln_intensity_sigma' _category diffrn_refln _type numb _related_item '_diffrn_refln_intensity_u' _related_function replace _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0: _definition ; Standard uncertainty (e.s.d.) of the net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. ; data_diffrn_refln_intensity_u _name '_diffrn_refln_intensity_u' _category diffrn_refln _type numb _related_item '_diffrn_refln_intensity_sigma' _related_function alternate _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0: _definition ; Standard uncertainty of the net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. ; data_diffrn_refln_scale_group_code _name '_diffrn_refln_scale_group_code' _category diffrn_refln _type char _list yes _list_link_parent '_diffrn_scale_group_code' _list_reference '_diffrn_refln_index_' _definition ; The code identifying the scale applicable to this reflection. This code must match with a specified _diffrn_scale_group_code value. ; data_diffrn_refln_scan_mode _name '_diffrn_refln_scan_mode' _category diffrn_refln _type char _list yes _list_reference '_diffrn_refln_index_' loop_ _enumeration _enumeration_detail om 'omega scan' ot 'omega/2theta scan' q 'Q scans (arbitrary reciprocal directions)' _definition ; The code identifying the mode of scanning for measurements using a diffractometer. See _diffrn_refln_scan_width and _diffrn_refln_scan_mode_backgd. ; data_diffrn_refln_scan_mode_backgd _name '_diffrn_refln_scan_mode_backgd' _category diffrn_refln _type char _list yes _list_reference '_diffrn_refln_index_' loop_ _enumeration _enumeration_detail st 'stationary counter background' mo 'moving counter background' _definition ; The code identifying the mode of scanning a reflection to measure the background intensity. ; data_diffrn_refln_scan_rate _name '_diffrn_refln_scan_rate' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0.0: _units deg/min _units_detail 'degrees per minute' _definition ; The rate of scanning a reflection in degrees per minute to measure the intensity. ; data_diffrn_refln_scan_time_backgd _name '_diffrn_refln_scan_time_backgd' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0.0: _units sec _units_detail 'seconds' _definition ; The time spent measuring each background in seconds. ; data_diffrn_refln_scan_width _name '_diffrn_refln_scan_width' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0.0:90.0 _units deg _units_detail 'degrees' _definition ; The scan width in degrees of the scan mode defined by the code _diffrn_refln_scan_mode. ; data_diffrn_refln_sint/lambda _name '_diffrn_refln_sint/lambda' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0.0: _units A^-1^ _units_detail 'reciprocal angstroms' _definition ; The (sin theta)/lambda value in reciprocal angstroms for this reflection. ; data_diffrn_refln_standard_code _name '_diffrn_refln_standard_code' _category diffrn_refln _type char _list yes _list_link_parent '_diffrn_standard_refln_code' _list_reference '_diffrn_refln_index_' loop_ _example 1 2 3 s1 s2 s3 A B C _definition ; A code indicating that this reflection was measured as a standard reflection. The value must be '.' or match one of the _diffrn_standard_refln_code values. ; data_diffrn_refln_wavelength _name '_diffrn_refln_wavelength' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0.0: _units A _units_detail 'angstroms' _definition ; The mean wavelength in angstroms of the radiation used to measure the intensity of this reflection. This is an important parameter for reflections measured using energy-dispersive detectors or the Laue method. ; data_diffrn_refln_wavelength_id _name '_diffrn_refln_wavelength_id' _category diffrn_refln _type char _list yes _list_link_parent '_diffrn_radiation_wavelength_id' _list_reference '_diffrn_refln_index_' loop_ _example x1 x2 neut _definition ; Code identifying the wavelength in the _diffrn_radiation_ list. ; ################### ## DIFFRN_REFLNS ## ################### data_diffrn_reflns_[] _name '_diffrn_reflns_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _diffrn_reflns_number 1592 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_av_unetI/netI .027 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.71 _diffrn_reflns_theta_max 61.97 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DIFFRN_REFLNS category record details about the set of intensities measured in the diffraction experiment. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements. The DIFFRN_REFLNS data items are not looped. (The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists.) ; data_diffrn_reflns_av_R_equivalents _name '_diffrn_reflns_av_R_equivalents' _category diffrn_reflns _type numb _enumeration_range 0.0: _definition ; The residual [sum av|del(I)| / sum |av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual symmetry-equivalent intensities. ; data_diffrn_reflns_av_sigmaI/netI _name '_diffrn_reflns_av_sigmaI/netI' _category diffrn_reflns _type numb _related_item '_diffrn_reflns_av_unetI/netI' _related_function replace _enumeration_range 0.0: _definition ; Measure [sum u(net I)|/sum|net I|] for all measured reflections. ; data_diffrn_reflns_av_unetI/netI _name '_diffrn_reflns_av_unetI/netI' _category diffrn_reflns _type numb _related_item '_diffrn_reflns_av_sigmaI/netI' _related_function alternate _enumeration_range 0.0: _definition ; Measure [sum u(net I)|/sum|net I|] for all measured reflections. ; data_diffrn_reflns_limit_ loop_ _name '_diffrn_reflns_limit_h_max' '_diffrn_reflns_limit_h_min' '_diffrn_reflns_limit_k_max' '_diffrn_reflns_limit_k_min' '_diffrn_reflns_limit_l_max' '_diffrn_reflns_limit_l_min' _category diffrn_reflns _type numb _definition ; The limits on the Miller indices of the intensities specified by _diffrn_refln_index_h, *_k, *_l. ; data_diffrn_reflns_number _name '_diffrn_reflns_number' _category diffrn_reflns _type numb _enumeration_range 0: _definition ; The total number of measured intensities, excluding reflections that are classed as systematically absent arising from translational symmetry in the crystal unit cell. ; data_diffrn_reflns_reduction_process _name '_diffrn_reflns_reduction_process' _category diffrn_reflns _type char _example 'data averaged using Fisher test' _definition ; A description of the process used to reduce the intensities into structure-factor magnitudes. ; data_diffrn_reflns_resolution_full _name '_diffrn_reflns_resolution_full' _category diffrn_reflns _type numb _enumeration_range 0.0: _units A^-1^ _units_detail 'reciprocal angstroms' _related_item '_diffrn_reflns_theta_full' _related_function alternate _definition ; The resolution in reciprocal angstroms at which the measured reflection count is close to complete. ; data_diffrn_reflns_resolution_max _name '_diffrn_reflns_resolution_max' _category diffrn_reflns _type numb _enumeration_range 0.0: _units A^-1^ _units_detail 'reciprocal angstroms' _related_item '_diffrn_reflns_theta_max' _related_function alternate _definition ; Maximum resolution in reciprocal angstroms of the measured diffraction pattern. ; data_diffrn_reflns_theta_full _name '_diffrn_reflns_theta_full' _category diffrn_reflns _type numb _enumeration_range 0.0:90.0 _units deg _units_detail 'degrees' _definition ; The theta angle (in degrees) at which the measured reflection count is close to complete. The fraction of unique reflections measured out to this angle is given by _diffrn_measured_fraction_theta_full. ; data_diffrn_reflns_theta_max _name '_diffrn_reflns_theta_max' _category diffrn_reflns _type numb _enumeration_range 0.0:90.0 _units deg _units_detail 'degrees' _definition ; Maximum theta angle in degrees for the measured intensities. ; data_diffrn_reflns_theta_min _name '_diffrn_reflns_theta_min' _category diffrn_reflns _type numb _enumeration_range 0.0:90.0 _units deg _units_detail 'degrees' _definition ; Minimum theta angle in degrees for the measured intensities. ; data_diffrn_reflns_transf_matrix_ loop_ _name '_diffrn_reflns_transf_matrix_11' '_diffrn_reflns_transf_matrix_12' '_diffrn_reflns_transf_matrix_13' '_diffrn_reflns_transf_matrix_21' '_diffrn_reflns_transf_matrix_22' '_diffrn_reflns_transf_matrix_23' '_diffrn_reflns_transf_matrix_31' '_diffrn_reflns_transf_matrix_32' '_diffrn_reflns_transf_matrix_33' _category diffrn_reflns _type numb _definition ; Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln_index_h, *_k, *_l into the _refln_index_h, *_k, *_l indices. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33| ; ######################### ## DIFFRN_REFLNS_CLASS ## ######################### data_diffrn_reflns_class_[] _name '_diffrn_reflns_class_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _diffrn_reflns_class_number _diffrn_reflns_class_d_res_high _diffrn_reflns_class_d_res_low _diffrn_reflns_class_av_R_eq _diffrn_reflns_class_code _diffrn_reflns_class_description 1580 0.551 6.136 0.015 'Main' 'm=0; main reflections' 1045 0.551 6.136 0.010 'Sat1' 'm=1; first-order satellites' ; ; Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. Each reflection class is defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DIFFRN_REFLNS_CLASS category record details about the classes of reflections measured in the diffraction experiment. ; data_diffrn_reflns_class_av_R_eq _name '_diffrn_reflns_class_av_R_eq' _category diffrn_reflns_class _type numb _list yes _list_reference '_diffrn_reflns_class_code' _enumeration_range 0.0: _definition ; For each reflection class, the residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual intensities. ; data_diffrn_reflns_class_av_sgI/I _name '_diffrn_reflns_class_av_sgI/I' _category diffrn_reflns_class _type numb _related_item '_diffrn_reflns_class_av_uI/I' _related_function replace _list yes _list_reference '_diffrn_reflns_class_code' _enumeration_range 0.0: _definition ; Measure [sum|u(net I)|/sum|net I|] for all measured intensities in a reflection class. ; data_diffrn_reflns_class_av_uI/I _name '_diffrn_reflns_class_av_uI/I' _category diffrn_reflns_class _type numb _related_item '_diffrn_reflns_class_av_sgI/I' _related_function alternate _list yes _list_reference '_diffrn_reflns_class_code' _enumeration_range 0.0: _definition ; Measure [sum|u(net I)|/sum|net I|] for all measured intensities in a reflection class. ; data_diffrn_reflns_class_code _name '_diffrn_reflns_class_code' _category diffrn_reflns_class _type char _list yes _list_mandatory yes _list_link_child '_diffrn_refln_class_code' loop_ _example '1' 'm1' 's2' _definition ; The code identifying a certain reflection class. ; data_diffrn_reflns_class_description _name '_diffrn_reflns_class_description' _category diffrn_reflns_class _type char _list yes _list_reference '_diffrn_reflns_class_code' loop_ _example 'm=1 first order satellites' 'H0L0 common projection reflections' _definition ; Description of each reflection class. ; data_diffrn_reflns_class_d_res_high _name '_diffrn_reflns_class_d_res_high' _category diffrn_reflns_class _type numb _list yes _list_reference '_diffrn_reflns_class_code' _enumeration_range 0.0: _units A _units_detail 'Angstroms' _definition ; The smallest value in angstroms of the interplanar spacings of the reflections in each reflection class. This is called the highest resolution for this reflection class. ; data_diffrn_reflns_class_d_res_low _name '_diffrn_reflns_class_d_res_low' _category diffrn_reflns_class _type numb _list yes _list_reference '_diffrn_reflns_class_code' _enumeration_range 0.0: _units A _units_detail 'Angstroms' _definition ; The highest value in angstroms of the interplanar spacings of the reflections in each reflection class. This is called the lowest resolution for this reflection class. ; data_diffrn_reflns_class_number _name '_diffrn_reflns_class_number' _category diffrn_reflns_class _type numb _list yes _list_reference '_diffrn_reflns_class_code' _enumeration_range 0: _definition ; The total number of measured intensities for each reflection class, excluding the systematic absences arising from centring translations. ; ######################## ## DIFFRN_SCALE_GROUP ## ######################## data_diffrn_scale_group_[] _name '_diffrn_scale_group_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _diffrn_scale_group_code _diffrn_scale_group_I_net 1 .86473 2 1.0654 ; ; Example 1 - hypothetical example. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DIFFRN_SCALE_GROUP category record details of the scaling factors applied to place all intensities in the reflection lists on a common scale. Scaling groups might, for instance, correspond to each film in a multi-film data set or each crystal in a multi-crystal data set. ; data_diffrn_scale_group_code _name '_diffrn_scale_group_code' _category diffrn_scale_group _type char _list yes _list_mandatory yes _list_link_child '_diffrn_refln_scale_group_code' loop_ _example 1 2 3 s1 A B c1 c2 c3 _definition ; The code identifying a specific measurement group (e.g. for multi-film or multi-crystal data). The code must match a _diffrn_refln_scale_group_code in the reflection list. ; data_diffrn_scale_group_I_net _name '_diffrn_scale_group_I_net' _category diffrn_scale_group _type numb _list yes _list_reference '_diffrn_scale_group_code' _enumeration_range 0.0: _definition ; The scale for a specific measurement group which is to be multiplied with the net intensity to place all intensities in the _diffrn_refln_ or _refln_ list on a common scale. ; ################### ## DIFFRN_SOURCE ## ################### data_diffrn_source_[] _name '_diffrn_source_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _diffrn_source 'rotating anode X-ray tube' _diffrn_source_type 'Rigaku RU-200' _diffrn_source_power 50 _diffrn_source_current 180 _diffrn_source_size '8 mm x 0.4 mm broad focus' ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DIFFRN_SOURCE category record details of the source of radiation used in the diffraction experiment. ; data_diffrn_radiation_source _name '_diffrn_radiation_source' _category diffrn_source _type char _related_item '_diffrn_source' _related_function replace _definition ; The source of radiation. ; data_diffrn_source _name '_diffrn_source' _category diffrn_source _type char _related_item '_diffrn_radiation_source' _related_function alternate loop_ _example 'sealed X-ray tube' 'nuclear reactor' 'spallation source' 'electron microscope' 'rotating-anode X-ray tube' 'synchrotron' _definition ; The general class of the source of radiation. ; data_diffrn_source_current _name '_diffrn_source_current' _category diffrn_source _type numb _enumeration_range 0.0: _units mA _units_detail 'milliamperes' _definition ; The current in milliamperes at which the radiation source was operated. ; data_diffrn_source_details _name '_diffrn_source_details' _category diffrn_source _type char _definition ; A description of special aspects of the source. ; data_diffrn_source_power _name '_diffrn_source_power' _category diffrn_source _type numb _enumeration_range 0.0: _units kW _units_detail 'kilowatts' _definition ; The power in kilowatts at which the radiation source was operated. ; data_diffrn_source_size _name '_diffrn_source_size' _category diffrn_source _type char loop_ _example '8mm x 0.4 mm fine-focus' 'broad focus' _definition ; The dimensions of the source as viewed from the sample. ; data_diffrn_source_take-off_angle _name '_diffrn_source_take-off_angle' _category diffrn_source _type numb _enumeration_range 0:90 _units degrees _example 1.53 _definition ; The complement of the angle in degrees between the normal to the surface of the X-ray tube target and the primary X-ray beam for beams generated by traditional X-ray tubes. ; data_diffrn_source_target _name '_diffrn_source_target' _category diffrn_source _type char loop_ _enumeration H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr _definition ; The chemical element symbol for the X-ray target (usually the anode) used to generate X-rays. This can also be used for spallation sources. ; data_diffrn_source_type _name '_diffrn_source_type' _category diffrn_source _type char loop_ _example 'NSLS beamline X8C' 'Rigaku RU200' _definition ; The make, model or name of the source of radiation. ; data_diffrn_source_voltage _name '_diffrn_source_voltage' _category diffrn_source _type numb _enumeration_range 0.0: _units kV _units_detail 'kilovolts' _definition ; The voltage in kilovolts at which the radiation source was operated. ; ########################### ## DIFFRN_STANDARD_REFLN ## ########################### data_diffrn_standard_refln_[] _name '_diffrn_standard_refln_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 2 4 1 9 1 3 0 10 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DIFFRN_STANDARD_REFLN category record details about the reflections treated as standards during the measurement of the diffraction intensities. Note that these are the individual standard reflections, not the results of the analysis of the standard reflections. ; data_diffrn_standard_refln_code _name '_diffrn_standard_refln_code' _category diffrn_standard_refln _type char _list yes _list_link_child '_diffrn_refln_standard_code' _list_reference '_diffrn_standard_refln_index_' loop_ _example 1 2 3 s1 A B _definition ; The code identifying a reflection measured as a standard reflection with the indices _diffrn_standard_refln_index_. This is the same code as the _diffrn_refln_standard_code in the _diffrn_refln_ list. ; data_diffrn_standard_refln_index_ loop_ _name '_diffrn_standard_refln_index_h' '_diffrn_standard_refln_index_k' '_diffrn_standard_refln_index_l' _category diffrn_standard_refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of standard reflections used in the diffraction measurement process. ; ###################### ## DIFFRN_STANDARDS ## ###################### data_diffrn_standards_[] _name '_diffrn_standards_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _diffrn_standards_number 3 _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the DIFFRN_STANDARDS category record details about the set of standard reflections used to monitor intensity stability during the measurement of diffraction intensities. Note that these records describe properties common to the set of standard reflections, not the standard reflections themselves. ; data_diffrn_standards_decay_% _name '_diffrn_standards_decay_%' _category diffrn_standards _type numb _type_conditions esd _enumeration_range :100 _definition ; The percentage decrease in the mean of the intensities for the set of standard reflections from the start of the measurement process to the end. This value usually affords a measure of the overall decay in crystal quality during the diffraction measurement process. Negative values are used in exceptional instances where the final intensities are greater than the initial ones. ; data_diffrn_standards_interval_ loop_ _name '_diffrn_standards_interval_count' '_diffrn_standards_interval_time' _category diffrn_standards _type numb _enumeration_range 0: _definition ; The number of reflection intensities, or the time in minutes, between the measurement of standard reflection intensities. ; data_diffrn_standards_number _name '_diffrn_standards_number' _category diffrn_standards _type numb _enumeration_range 0: _definition ; The number of unique standard reflections used during the measurement of the diffraction intensities. ; data_diffrn_standards_scale_sigma _name '_diffrn_standards_scale_sigma' _category diffrn_standards _type numb _related_item '_diffrn_standards_scale_u' _related_function replace _enumeration_range 0.0: _definition ; The standard uncertainty (e.s.d.) of the individual mean standard scales applied to the intensity data. ; data_diffrn_standards_scale_u _name '_diffrn_standards_scale_u' _category diffrn_standards _type numb _related_item '_diffrn_standards_scale_sigma' _related_function alternate _enumeration_range 0.0: _definition ; The standard uncertainty of the individual mean standard scales applied to the intensity data. ; ########### ## EXPTL ## ########### data_exptl_[] _name '_exptl_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _exptl_absorpt_coefficient_mu 0.962 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details 'North, Phillips & Mathews (1968)' _exptl_absorpt_correction_T_min 0.929 _exptl_absorpt_correction_T_max 0.997 ; ; Example 1 - based on a paper by Steiner [Acta Cryst. (1996), C52, 2554-2556]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the EXPTL category record details about the experimental work prior to the intensity measurements and details about the absorption-correction technique employed. ; data_exptl_absorpt_coefficient_mu _name '_exptl_absorpt_coefficient_mu' _category exptl _type numb _enumeration_range 0.0: _units mm^-1^ _units_detail 'reciprocal millimetres' _definition ; The absorption coefficient mu in reciprocal millimetres calculated from the atomic content of the cell, the density and the radiation wavelength. ; data_exptl_absorpt_correction_T_ loop_ _name '_exptl_absorpt_correction_T_max' '_exptl_absorpt_correction_T_min' _category exptl _type numb _enumeration_range 0.0:1.0 _definition ; The maximum and minimum transmission factors for the crystal and radiation. These factors are also referred to as the absorption correction A or 1/A*. ; data_exptl_absorpt_correction_type _name '_exptl_absorpt_correction_type' _category exptl _type char loop_ _enumeration _enumeration_detail analytical 'analytical from crystal shape' cylinder 'cylindrical' empirical 'empirical from intensities' gaussian 'Gaussian from crystal shape' integration 'integration from crystal shape' multi-scan 'symmetry-related measurements' none 'no absorption correction applied' numerical 'numerical from crystal shape' psi-scan 'psi-scan corrections' refdelf 'refined from delta-F' sphere 'spherical' _definition ; The absorption-correction type and method. The value 'empirical' should NOT be used unless more detailed information is not available. ; data_exptl_absorpt_process_details _name '_exptl_absorpt_process_details' _category exptl _type char loop_ _example 'Tompa analytical' 'MolEN (Fair, 1990)' '(North, Phillips & Mathews, 1968)' _definition ; Description of the absorption process applied to the intensities. A literature reference should be supplied for psi-scan techniques. ; data_exptl_crystals_number _name '_exptl_crystals_number' _category exptl _type numb _enumeration_range 1: _definition ; The total number of crystals used for the measurement of intensities. ; data_exptl_special_details _name '_exptl_special_details' _category exptl _type char _definition ; Any special information about the experimental work prior to the intensity measurements. See also _exptl_crystal_preparation. ; ################### ## EXPTL_CRYSTAL ## ################### data_exptl_crystal_[] _name '_exptl_crystal_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.146 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 656 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _exptl_crystal_density_meas_gt 2.5 _exptl_crystal_density_meas_lt 5.0 ; ; Example 2 - using separate items to define upper and lower limits for a value. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _exptl_crystal_density_meas_temp_lt 300 ; ; Example 3 - here the density was measured at some unspecified temperature below room temperature. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the EXPTL_CRYSTAL category record details about experimental measurements on the crystal or crystals used, such as shape, size or density. ; data_exptl_crystal_colour _name '_exptl_crystal_colour' _category exptl_crystal _type char _list both _list_reference '_exptl_crystal_id' loop_ _related_item _related_function '_exptl_crystal_colour_lustre' alternate '_exptl_crystal_colour_modifier' alternate '_exptl_crystal_colour_primary' alternate _example 'dark green' _definition ; The colour of the crystal. ; data_exptl_crystal_colour_lustre _name '_exptl_crystal_colour_lustre' _category exptl_crystal _type char _list both _list_reference '_exptl_crystal_id' loop_ _enumeration metallic dull clear _related_item '_exptl_crystal_colour' _related_function alternate _definition ; The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal_colour_modifier with _exptl_crystal_colour_primary, as in 'dark-green' or 'bluish-violet', if necessary combined with _exptl_crystal_colour_lustre, as in 'metallic-green'. ; data_exptl_crystal_colour_modifier _name '_exptl_crystal_colour_modifier' _category exptl_crystal _type char _list both _list_reference '_exptl_crystal_id' loop_ _enumeration light dark whitish blackish grayish brownish reddish pinkish orangish yellowish greenish bluish _related_item '_exptl_crystal_colour' _related_function alternate _definition ; The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal_colour_modifier with _exptl_crystal_colour_primary, as in 'dark-green' or 'bluish-violet', if necessary combined with _exptl_crystal_colour_lustre, as in 'metallic-green'. ; data_exptl_crystal_colour_primary _name '_exptl_crystal_colour_primary' _category exptl_crystal _type char _list both _list_reference '_exptl_crystal_id' loop_ _enumeration colourless white black gray brown red pink orange yellow green blue violet _related_item '_exptl_crystal_colour' _related_function alternate _definition ; The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal_colour_modifier with _exptl_crystal_colour_primary, as in 'dark-green' or 'bluish-violet', if necessary combined with _exptl_crystal_colour_lustre, as in 'metallic-green'. ; data_exptl_crystal_density_diffrn _name '_exptl_crystal_density_diffrn' _category exptl_crystal _type numb _list both _list_reference '_exptl_crystal_id' _enumeration_range 0.0: _units Mgm^-3^ _units_detail 'megagrams per cubic metre' _definition ; Density values calculated from the crystal cell and contents. The units are megagrams per cubic metre (grams per cubic centimetre). ; data_exptl_crystal_density_meas _name '_exptl_crystal_density_meas' _category exptl_crystal _type numb _type_conditions esd _list both _list_reference '_exptl_crystal_id' _enumeration_range 0.0: _units Mgm^-3^ _units_detail 'megagrams per cubic metre' _definition ; Density values measured using standard chemical and physical methods. The units are megagrams per cubic metre (grams per cubic centimetre). ; data_exptl_crystal_density_meas_gt _name '_exptl_crystal_density_meas_gt' _category exptl_crystal _type numb _list both _list_reference '_exptl_crystal_id' _enumeration_range 0.0: _units Mg^-3^ _units_detail 'megagrams per cubic metre' _related_item '_exptl_crystal_density_meas' _related_function alternate loop_ _example _example_detail 2.5 ; lower limit for the density (only the range within which the density lies was given in the original paper) ; _definition ; The value above which the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). _exptl_crystal_density_meas_gt and _exptl_crystal_density_meas_lt should not be used to report new experimental work, for which _exptl_crystal_density_meas should be used. These items are intended for use in reporting information in existing databases and archives which would be misleading if reported under _exptl_crystal_density_meas. ; data_exptl_crystal_density_meas_lt _name '_exptl_crystal_density_meas_lt' _category exptl_crystal _type numb _list both _list_reference '_exptl_crystal_id' _enumeration_range 0.0: _units Mg^-3^ _units_detail 'megagrams per cubic metre' _related_item '_exptl_crystal_density_meas' _related_function alternate loop_ _example _example_detail 1.0 'specimen floats in water' 5.0 ; upper limit for the density (only the range within which the density lies was given in the original paper) ; _definition ; The value below which the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). _exptl_crystal_density_meas_gt and _exptl_crystal_density_meas_lt should not be used to report new experimental work, for which _exptl_crystal_density_meas should be used. These items are intended for use in reporting information in existing databases and archives which would be misleading if reported under _exptl_crystal_density_meas. ; data_exptl_crystal_density_meas_temp _name '_exptl_crystal_density_meas_temp' _category exptl_crystal _type numb _type_conditions esd _list both _list_reference '_exptl_crystal_id' _enumeration_range 0.0: _units K _units_detail kelvin _definition ; Temperature in kelvins at which _exptl_crystal_density_meas was determined. ; data_exptl_crystal_density_meas_temp_gt _name '_exptl_crystal_density_meas_temp_gt' _category exptl_crystal _type numb _list both _list_reference '_exptl_crystal_id' _enumeration_range 0.0: _units K _units_detail kelvin _related_item '_exptl_crystal_density_meas_temp' _related_function alternate _definition ; Temperature in kelvins above which _exptl_crystal_density_meas was determined. _exptl_crystal_density_meas_temp_gt and _exptl_crystal_density_meas_temp_lt should not be used for reporting new work, for which the correct temperature of measurement should be given. These items are intended for use in reporting information stored in databases or archives which would be misleading if reported under _exptl_crystal_density_meas_temp. ; data_exptl_crystal_density_meas_temp_lt _name '_exptl_crystal_density_meas_temp_lt' _category exptl_crystal _type numb _list both _list_reference '_exptl_crystal_id' _enumeration_range 0.0: _units K _units_detail kelvin _related_item '_exptl_crystal_density_meas_temp' _related_function alternate loop_ _example _example_detail 300 ; The density was measured at some unspecified temperature below room temperature. ; _definition ; Temperature in kelvins below which _exptl_crystal_density_meas was determined. _exptl_crystal_density_meas_temp_gt and _exptl_crystal_density_meas_temp_lt should not be used for reporting new work, for which the correct temperature of measurement should be given. These items are intended for use in reporting information stored in databases or archives which would be misleading if reported under _exptl_crystal_density_meas_temp. ; data_exptl_crystal_density_method _name '_exptl_crystal_density_method' _category exptl_crystal _type char _list both _list_reference '_exptl_crystal_id' loop_ _example 'flotation in aqueous KI' 'not measured' 'Berman density torsion balance' _definition ; The method used to measure _exptl_crystal_density_meas. ; data_exptl_crystal_description _name '_exptl_crystal_description' _category exptl_crystal _type char _list both _list_reference '_exptl_crystal_id' _definition ; A description of the quality and habit of the crystal. The crystal dimensions should not normally be reported here; use instead _exptl_crystal_size_ for the gross dimensions of the crystal and _exptl_crystal_face_ to describe the relationship between individual faces. ; data_exptl_crystal_F_000 _name '_exptl_crystal_F_000' _category exptl_crystal _type numb _list both _list_reference '_exptl_crystal_id' _enumeration_range 0.0: _definition ; The effective number of electrons in the crystal unit cell contributing to F(000). This may contain dispersion contributions and is calculated as F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^ f~r~ = real part of the scattering factors at theta = 0 f~i~ = imaginary part of the scattering factors at theta = 0 the sum is taken over each atom in the unit cell ; data_exptl_crystal_id _name '_exptl_crystal_id' _category exptl_crystal _type char _list yes _list_mandatory yes loop_ _list_link_child '_diffrn_refln_crystal_id' '_refln_crystal_id' _definition ; Code identifying each crystal if multiple crystals are used. It is used to link with _diffrn_refln_crystal_id in the intensity measurements and with _refln_crystal_id in the _refln_ list. ; data_exptl_crystal_preparation _name '_exptl_crystal_preparation' _category exptl_crystal _type char _list both _list_reference '_exptl_crystal_id' _example 'mounted in an argon-filled quartz capillary' _definition ; Details of crystal growth and preparation of the crystal (e.g. mounting) prior to the intensity measurements. ; data_exptl_crystal_pressure_history _name '_exptl_crystal_pressure_history' _category exptl_crystal _type char _list both _list_reference '_exptl_crystal_id' _definition ; Relevant details concerning the pressure history of the sample. ; data_exptl_crystal_recrystallization_method _name '_exptl_crystal_recrystallization_method' _category exptl_crystal _type char _definition ; Describes the method used to recrystallize the sample. Sufficient details should be given for the procedure to be repeated. The temperature or temperatures should be given as well as details of the solvent, flux or carrier gas with concentrations or pressures and ambient atmosphere. ; data_exptl_crystal_size_ loop_ _name '_exptl_crystal_size_length' '_exptl_crystal_size_max' '_exptl_crystal_size_mid' '_exptl_crystal_size_min' '_exptl_crystal_size_rad' _category exptl_crystal _type numb _list both _list_reference '_exptl_crystal_id' _enumeration_range 0.0: _units mm _units_detail 'millimetres' _definition ; The maximum, medial and minimum dimensions in millimetres of the crystal. If the crystal is a sphere, then the *_rad item is its radius. If the crystal is a cylinder, then the *_rad item is its radius and the *_length item is its length. These may appear in a list with _exptl_crystal_id if multiple crystals are used in the experiment. ; data_exptl_crystal_thermal_history _name '_exptl_crystal_thermal_history' _category exptl_crystal _type char _list both _list_reference '_exptl_crystal_id' _definition ; Relevant details concerning the thermal history of the sample. ; ######################## ## EXPTL_CRYSTAL_FACE ## ######################## data_exptl_crystal_face_[] _name '_exptl_crystal_face_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 -1 -2 .18274 1 0 -2 .17571 -1 1 -2 .17845 -2 1 0 .21010 -1 0 2 .18849 1 -1 2 .20605 2 -1 0 .24680 -1 2 0 .19688 0 1 2 .15206 ; ; Example 1 - based on structure PAWD2 of Vittal & Dean [Acta Cryst. (1996), C52, 1180-1182]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the EXPTL_CRYSTAL_FACE category record details of the crystal faces. ; data_exptl_crystal_face_diffr_ loop_ _name '_exptl_crystal_face_diffr_chi' '_exptl_crystal_face_diffr_kappa' '_exptl_crystal_face_diffr_phi' '_exptl_crystal_face_diffr_psi' _category exptl_crystal_face _type numb _list yes _list_reference '_exptl_crystal_face_index_' _units deg _units_detail 'degrees' _definition ; The goniometer angle settings in degrees when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer). ; data_exptl_crystal_face_index_ loop_ _name '_exptl_crystal_face_index_h' '_exptl_crystal_face_index_k' '_exptl_crystal_face_index_l' _category exptl_crystal_face _type numb _list yes _list_mandatory yes _definition ; Miller indices of the crystal face associated with the value _exptl_crystal_face_perp_dist. ; data_exptl_crystal_face_perp_dist _name '_exptl_crystal_face_perp_dist' _category exptl_crystal_face _type numb _list yes _list_reference '_exptl_crystal_face_index_' _enumeration_range 0.0: _units mm _units_detail 'millimetres' _definition ; The perpendicular distance in millimetres from the face to the centre of rotation of the crystal. ; ########## ## GEOM ## ########## data_geom_[] _name '_geom_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; ; ; Example 1 - based on data set bagan of Yamane & DiSalvo [Acta Cryst. (1996), C52, 760-761]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the GEOM and related (GEOM_ANGLE, GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION) categories record details about the molecular and crystal geometry as calculated from the ATOM, CELL and SYMMETRY data. Geometry data are usually redundant, in that they can be calculated from other more fundamental quantities in the data block. However, they serve the dual purposes of providing a check on the correctness of both sets of data and of enabling the most important geometric data to be identified for publication by setting the appropriate publication flag. ; data_geom_special_details _name '_geom_special_details' _category geom _type char _definition ; The description of geometrical information not covered by the existing data names in the geometry categories, such as least-squares planes. ; ################ ## GEOM_ANGLE ## ################ data_geom_angle_[] _name '_geom_angle_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 O1 C5 111.6(2) 1_555 1_555 1_555 yes O1 C2 C3 110.9(2) 1_555 1_555 1_555 yes O1 C2 O21 122.2(3) 1_555 1_555 1_555 yes C3 C2 O21 127.0(3) 1_555 1_555 1_555 yes C2 C3 N4 101.3(2) 1_555 1_555 1_555 yes C2 C3 C31 111.3(2) 1_555 1_555 1_555 yes C2 C3 H3 107(1) 1_555 1_555 1_555 no N4 C3 C31 116.7(2) 1_555 1_555 1_555 yes # - - - - data truncated for brevity - - - - ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the GEOM_ANGLE category record details about the bond angles as calculated from the ATOM, CELL and SYMMETRY data. ; data_geom_angle _name '_geom_angle' _category geom_angle _type numb _type_conditions esd _list yes _list_reference '_geom_angle_atom_site_label_' _units deg _units_detail 'degrees' _definition ; Angle in degrees defined by the three sites _geom_angle_atom_site_label_1, *_2 and *_3. The site at *_2 is at the apex of the angle. ; data_geom_angle_atom_site_label_ loop_ _name '_geom_angle_atom_site_label_1' '_geom_angle_atom_site_label_2' '_geom_angle_atom_site_label_3' _category geom_angle _type char _list yes _list_mandatory yes _list_link_parent '_atom_site_label' _definition ; The labels of the three atom sites which define the angle given by _geom_angle. These must match labels specified as _atom_site_label in the atom list. Label 2 identifies the site at the apex of the angle. ; data_geom_angle_publ_flag _name '_geom_angle_publ_flag' _category geom_angle _type char _list yes _list_reference '_geom_angle_atom_site_label_' loop_ _enumeration _enumeration_detail no 'do not include angle in special list' n 'abbreviation for "no"' yes 'do include angle in special list' y 'abbreviation for "yes"' _enumeration_default no _definition ; This code signals whether the angle is referred to in a publication or should be placed in a table of significant angles. ; data_geom_angle_site_symmetry_ loop_ _name '_geom_angle_site_symmetry_1' '_geom_angle_site_symmetry_2' '_geom_angle_site_symmetry_3' _category geom_angle _type char _list yes _list_reference '_geom_angle_atom_site_label_' loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _space_group_symop_id. k, l and m refer to the translations that are subsequently applied to the symmetry-transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; ############### ## GEOM_BOND ## ############### data_geom_bond_[] _name '_geom_bond_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C2 1.342(4) 1_555 1_555 yes O1 C5 1.439(3) 1_555 1_555 yes C2 C3 1.512(4) 1_555 1_555 yes C2 O21 1.199(4) 1_555 1_555 yes C3 N4 1.465(3) 1_555 1_555 yes C3 C31 1.537(4) 1_555 1_555 yes C3 H3 1.00(3) 1_555 1_555 no N4 C5 1.472(3) 1_555 1_555 yes # - - - - data truncated for brevity - - - - ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the GEOM_BOND category record details about bonds as calculated from the ATOM, CELL and SYMMETRY data. ; data_geom_bond_atom_site_label_ loop_ _name '_geom_bond_atom_site_label_1' '_geom_bond_atom_site_label_2' _category geom_bond _type char _list yes _list_mandatory yes _list_link_parent '_atom_site_label' _definition ; The labels of two atom sites that form a bond. These must match labels specified as _atom_site_label in the atom list. ; data_geom_bond_distance _name '_geom_bond_distance' _category geom_bond _type numb _type_conditions esd _list yes _list_reference '_geom_bond_atom_site_label_' _enumeration_range 0.0: _units A _units_detail 'angstroms' _definition ; The intramolecular bond distance in angstroms. ; data_geom_bond_publ_flag _name '_geom_bond_publ_flag' _category geom_bond _type char _list yes _list_reference '_geom_bond_atom_site_label_' loop_ _enumeration _enumeration_detail no 'do not include bond in special list' n 'abbreviation for "no"' yes 'do include bond in special list' y 'abbreviation for "yes"' _enumeration_default no _definition ; This code signals whether the bond distance is referred to in a publication or should be placed in a list of significant bond distances. ; data_geom_bond_site_symmetry_ loop_ _name '_geom_bond_site_symmetry_1' '_geom_bond_site_symmetry_2' _category geom_bond _type char _list yes _list_reference '_geom_bond_atom_site_label_' loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _space_group_symop_id. k, l and m refer to the translations that are subsequently applied to the symmetry-transformed coordinates to generate the atom used in calculating the bond. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; data_geom_bond_valence _name '_geom_bond_valence' _category geom_bond _type numb _list yes _list_reference '_geom_bond_atom_site_label_' _definition ; The bond valence calculated from _geom_bond_distance. ; ################## ## GEOM_CONTACT ## ################## data_geom_contact_[] _name '_geom_contact_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) O(2) 2.735(3) . . yes H(O1) O(2) 1.82 . . no ; ; Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [Acta Cryst. (1992), C48, 2262-2264]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the GEOM_CONTACT category record details about interatomic contacts as calculated from the ATOM, CELL and SYMMETRY data. ; data_geom_contact_atom_site_label_ loop_ _name '_geom_contact_atom_site_label_1' '_geom_contact_atom_site_label_2' _category geom_contact _type char _list yes _list_mandatory yes _list_link_parent '_atom_site_label' _definition ; The labels of two atom sites that are within contact distance. The labels must match _atom_site_label codes in the atom list. ; data_geom_contact_distance _name '_geom_contact_distance' _category geom_contact _type numb _type_conditions esd _list yes _list_reference '_geom_contact_atom_site_label_' _enumeration_range 0.0: _units A _units_detail 'angstroms' _definition ; The interatomic contact distance in angstroms. ; data_geom_contact_publ_flag _name '_geom_contact_publ_flag' _category geom_contact _type char _list yes _list_reference '_geom_contact_atom_site_label_' loop_ _enumeration _enumeration_detail no 'do not include distance in special list' n 'abbreviation for "no"' yes 'do include distance in special list' y 'abbreviation for "yes"' _enumeration_default no _definition ; This code signals whether the contact distance is referred to in a publication or should be placed in a list of significant contact distances. ; data_geom_contact_site_symmetry_ loop_ _name '_geom_contact_site_symmetry_1' '_geom_contact_site_symmetry_2' _category geom_contact _type char _list yes _list_reference '_geom_contact_atom_site_label_' loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _space_group_symop_id. k, l and m refer to the translations that are subsequently applied to the symmetry-transformed coordinates to generate the atom used in calculating the contact. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; ################ ## GEOM_HBOND ## ################ data_geom_hbond_[] _name '_geom_hbond_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N6 HN6 OW 0.888(8) 1.921(12) 2.801(8) 169.6(8) yes OW HO2 O7 0.917(6) 1.923(12) 2.793(8) 153.5(8) yes OW HO1 N10 0.894(8) 1.886(11) 2.842(8) 179.7(9) yes ; ; Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer, Puddle & Lisgarten [Acta Cryst. (1993), C49, 1777-1779]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the GEOM_HBOND category record details about hydrogen bonds as calculated from the ATOM, CELL and SYMMETRY data. ; data_geom_hbond_angle_DHA _name '_geom_hbond_angle_DHA' _category geom_hbond _type numb _type_conditions esd _list yes _list_reference '_geom_hbond_atom_site_label_' _units deg _units_detail 'degrees' _definition ; Angle in degrees defined by the three sites _geom_hbond_atom_site_label_D, *_H and *_A. The site at *_H (the hydrogen atom participating in the interaction) is at the apex of the angle. ; data_geom_hbond_atom_site_label_ loop_ _name '_geom_hbond_atom_site_label_D' '_geom_hbond_atom_site_label_H' '_geom_hbond_atom_site_label_A' _category geom_hbond _type char _list yes _list_mandatory yes _list_link_parent '_atom_site_label' _definition ; The labels of three atom sites (respectively, the donor atom, hydrogen atom and acceptor atom) participating in a hydrogen bond. These must match labels specified as _atom_site_label in the atom list. ; data_geom_hbond_distance_ loop_ _name '_geom_hbond_distance_DH' '_geom_hbond_distance_HA' '_geom_hbond_distance_DA' _category geom_hbond _type numb _type_conditions esd _list yes _list_reference '_geom_hbond_atom_site_label_' _enumeration_range 0.0: _units A _units_detail 'angstroms' _definition ; Distances in angstroms between the donor and hydrogen (*_DH), hydrogen and acceptor (*_HA) and donor and acceptor (*_DA) sites in a hydrogen bond. ; data_geom_hbond_publ_flag _name '_geom_hbond_publ_flag' _category geom_hbond _type char _list yes _list_reference '_geom_hbond_atom_site_label_' loop_ _enumeration _enumeration_detail no 'do not include bond in special list' n 'abbreviation for "no"' yes 'do include bond in special list' y 'abbreviation for "yes"' _enumeration_default no _definition ; This code signals whether the hydrogen-bond information is referred to in a publication or should be placed in a table of significant hydrogen-bond geometry. ; data_geom_hbond_site_symmetry_ loop_ _name '_geom_hbond_site_symmetry_D' '_geom_hbond_site_symmetry_H' '_geom_hbond_site_symmetry_A' _category geom_hbond _type char _list yes _list_reference '_geom_hbond_atom_site_label_' loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _space_group_symop_id. k, l and m refer to the translations that are subsequently applied to the symmetry-transformed coordinates to generate the atom used in calculating the hydrogen bond. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; ################## ## GEOM_TORSION ## ################## data_geom_torsion_[] _name '_geom_torsion_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C(9) O(2) C(7) C(2) 71.8(2) . . . . yes C(7) O(2) C(9) C(10) -168.0(3) . . . 2_666 yes C(10) O(3) C(8) C(6) -167.7(3) . . . . yes C(8) O(3) C(10) C(9) -69.7(2) . . . 2_666 yes O(1) C(1) C(2) C(3) -179.5(4) . . . . no O(1) C(1) C(2) C(7) -0.6(1) . . . . no ; ; Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [Acta Cryst. (1992), C48, 2262-2264]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the GEOM_TORSION category record details about interatomic torsion angles as calculated from the ATOM, CELL and SYMMETRY data. ; data_geom_torsion _name '_geom_torsion' _category geom_torsion _type numb _type_conditions esd _list yes _list_reference '_geom_torsion_atom_site_label_' _units deg _units_detail 'degrees' _definition ; The torsion angle in degrees bounded by the four atom sites identified by the _geom_torsion_atom_site_label_ codes. These must match labels specified as _atom_site_label in the atom list. The torsion-angle definition should be that of Klyne and Prelog. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. ; data_geom_torsion_atom_site_label_ loop_ _name '_geom_torsion_atom_site_label_1' '_geom_torsion_atom_site_label_2' '_geom_torsion_atom_site_label_3' '_geom_torsion_atom_site_label_4' _category geom_torsion _type char _list yes _list_mandatory yes _list_link_parent '_atom_site_label' _definition ; The labels of the four atom sites which define the torsion angle specified by _geom_torsion. These must match codes specified as _atom_site_label in the atom list. The torsion-angle definition should be that of Klyne and Prelog. The vector direction *_label_2 to *_label_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector between site 2 and site 1 onto the projection of the vector between site 3 and site 4. Clockwise torsions are positive, anticlockwise torsions are negative. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. ; data_geom_torsion_publ_flag _name '_geom_torsion_publ_flag' _category geom_torsion _type char _list yes _list_reference '_geom_torsion_atom_site_label_' loop_ _enumeration _enumeration_detail no 'do not include angle in special list' n 'abbreviation for "no"' yes 'do include angle in special list' y 'abbreviation for "yes"' _enumeration_default no _definition ; This code signals whether the torsion angle is referred to in a publication or should be placed in a table of significant torsion angles. ; data_geom_torsion_site_symmetry_ loop_ _name '_geom_torsion_site_symmetry_1' '_geom_torsion_site_symmetry_2' '_geom_torsion_site_symmetry_3' '_geom_torsion_site_symmetry_4' _category geom_torsion _type char _list yes _list_reference '_geom_torsion_atom_site_label_' loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _space_group_symop_id. k, l and m refer to the translations that are subsequently applied to the symmetry-transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; ############# ## JOURNAL ## ############# data_journal_[] _name '_journal_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _journal_date_recd_electronic 91-04-15 _journal_date_from_coeditor 91-04-18 _journal_date_accepted 91-04-18 _journal_date_printers_first 91-08-07 _journal_date_proofs_out 91-08-07 _journal_coeditor_code HL0007 _journal_techeditor_code C910963 _journal_coden_ASTM ACSCEE _journal_name_full 'Acta Crystallographica Section C' _journal_year 1991 _journal_volume 47 _journal_issue NOV91 _journal_page_first 2276 _journal_page_last 2277 ; ; Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith & Tozer (1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the JOURNAL category record details about the book-keeping by the journal staff when processing a CIF submitted for publication. The creator of a CIF will not normally specify these data items. The data names are not defined in the dictionary because they are for journal use only. ; data_journal_ loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_data_validation_number' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_language' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_paper_category' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ; ################### ## JOURNAL_INDEX ## ################### data_journal_index_[] _name '_journal_index_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _journal_index_type _journal_index_term _journal_index_subterm O C16H19NO4 . S alkaloids (-)-norcocaine S (-)-norcocaine . S ; [2R,3S-(2\b,3\b)]-methyl 3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate ; . ; ; Example 1 - based on a paper by Zhu, Reynolds, Klein & Trudell [Acta Cryst. (1994), C50, 2067-2069]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the JOURNAL_INDEX category are used to list terms used to generate the journal indexes. The creator of a CIF will not normally specify these data items. ; data_journal_index_ loop_ _name '_journal_index_subterm' '_journal_index_term' '_journal_index_type' _category journal_index _type char _definition ; Indexing terms supplied by the journal staff. ; ########## ## PUBL ## ########## data_publ_[] _name '_publ_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _publ_section_title ; trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)- 1,3-oxazolidin-5-one ; _publ_section_abstract ; The oxazolidinone ring is a shallow envelope conformation with the tert-butyl and iso-butyl groups occupying trans-positions with respect to the ring. The angles at the N atom sum to 356.2\%, indicating a very small degree of pyramidalization at this atom. This is consistent with electron delocalization between the N atom and the carbonyl centre [N-C=O = 1.374(3)\%A]. ; ; ; Example 1 - based on Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _publ_section_title ; Hemiasterlin methyl ester ; _publ_section_title_footnote ; IUPAC name: methyl 2,5-dimethyl-4-{2-[3-methyl- 2-methylamino-3-(N-methylbenzo[b]pyrrol- 3-yl)butanamido]-3,3-dimethyl-N-methyl- butanamido}-2-hexenoate. ; ; ; Example 2 - based on C~31~H~48~N~4~O~4~, reported by Coleman, Patrick, Andersen & Rettig [Acta Cryst. (1996), C52, 1525-1527]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the PUBL category are used when submitting a manuscript for publication. They refer either to the paper as a whole, or to specific named elements within a paper (such as the title and abstract, or the Comment and Experimental sections of Acta Crystallographica Section C). The data items in the PUBL_BODY category should be used for the text of other submissions. Typically, each journal will supply a list of the specific items it requires in its Notes for Authors. ; data_publ_contact_author _name '_publ_contact_author' _category publ _type char loop_ _example ; Professor George Ferguson Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1 ; _definition ; The name and address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. It is preferable to use the separate data items _publ_contact_author_name and _publ_contact_author_address. ; data_publ_contact_author_address _name '_publ_contact_author_address' _category publ _type char _example ; Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1 ; _definition ; The address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. ; data_publ_contact_author_email _name '_publ_contact_author_email' _category publ _type char loop_ _example name@host.domain.country bm@iucr.org _definition ; E-mail address in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. ; data_publ_contact_author_fax _name '_publ_contact_author_fax' _category publ _type char loop_ _example '12(34)9477334' '12()349477334' _definition ; Facsimile telephone number of the author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; data_publ_contact_author_id_iucr _name '_publ_contact_author_id_iucr' _category publ _type char _example 2985 _definition ; Identifier in the IUCr contact database of the author submitting the manuscript and data block. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org). ; data_publ_contact_author_name _name '_publ_contact_author_name' _category publ _type char _example 'Professor George Ferguson' _definition ; The name of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. ; data_publ_contact_author_phone _name '_publ_contact_author_phone' _category publ _type char loop_ _example '12(34)9477330' '12()349477330' '12(34)9477330x5543' _definition ; Telephone number of the author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; data_publ_contact_letter _name '_publ_contact_letter' _category publ _type char _definition ; A letter submitted to the journal editor by the contact author. ; data_publ_manuscript_creation _name '_publ_manuscript_creation' _category publ _type char _example 'Tex file created by FrameMaker on a Sun 3/280' _definition ; A description of the word-processor package and computer used to create the word-processed manuscript stored as _publ_manuscript_processed. ; data_publ_manuscript_processed _name '_publ_manuscript_processed' _category publ _type char _definition ; The full manuscript of a paper (excluding possibly the figures and the tables) output in ASCII characters from a word processor. Information about the generation of this data item must be specified in the data item _publ_manuscript_creation. ; data_publ_manuscript_text _name '_publ_manuscript_text' _category publ _type char _definition ; The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text. ; data_publ_requested_category _name '_publ_requested_category' _category publ _type char loop_ _enumeration _enumeration_detail FA 'Full article' FI 'Full submission - inorganic (Acta C)' FO 'Full submission - organic (Acta C)' FM 'Full submission - metal-organic (Acta C)' CI 'CIF-access paper - inorganic (Acta C) (no longer in use)' CO 'CIF-access paper - organic (Acta C) (no longer in use)' CM 'CIF-access paper - metal-organic (Acta C) (no longer in use)' EI 'Electronic submission - inorganic (Acta E)' EO 'Electronic submission - organic (Acta E)' EM 'Electronic submission - metal-organic (Acta E)' AD 'Addenda and Errata (Acta C, Acta E)' SC 'Short communication' _enumeration_default FA _definition ; The category of paper submitted. For submission to Acta Crystallographica Section C or Acta Crystallographica Section E, ONLY those codes indicated for use with those journals should be used. ; data_publ_requested_coeditor_name _name '_publ_requested_coeditor_name' _category publ _type char _definition ; The name of the co-editor whom the authors would like to handle the submitted manuscript. ; data_publ_requested_journal _name '_publ_requested_journal' _category publ _type char _definition ; The name of the journal to which the manuscript is being submitted. ; data_publ_section_ loop_ _name '_publ_section_title' '_publ_section_title_footnote' '_publ_section_synopsis' '_publ_section_abstract' '_publ_section_comment' '_publ_section_introduction' '_publ_section_experimental' '_publ_section_exptl_prep' '_publ_section_exptl_refinement' '_publ_section_exptl_solution' '_publ_section_discussion' '_publ_section_acknowledgements' '_publ_section_references' '_publ_section_figure_captions' '_publ_section_table_legends' _category publ _type char _definition ; The sections of a manuscript if submitted in parts. As an alternative, see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; ################# ## PUBL_AUTHOR ## ################# data_publ_author_[] _name '_publ_author_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _publ_author_name _publ_author_address 'Willis, Anthony C.' ; Research School of Chemistry Australian National University GPO Box 4 Canberra, ACT Australia 2601 ; ; ; Example 1 - based on Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the PUBL_AUTHOR category record details of the authors of a manuscript submitted for publication. ; data_publ_author_address _name '_publ_author_address' _category publ_author _type char _list both _list_reference '_publ_author_name' _example ; Department Institute Street City and postcode COUNTRY ; _definition ; The address of a publication author. If there is more than one author, this will be looped with _publ_author_name. ; data_publ_author_footnote _name '_publ_author_footnote' _category publ_author _type char _list both _list_reference '_publ_author_name' loop_ _example 'On leave from U. Western Australia' 'Also at Department of Biophysics' _definition ; A footnote accompanying an author's name in the list of authors of a paper. Typically indicates sabbatical address, additional affiliations or date of decease. ; data_publ_author_email _name '_publ_author_email' _category publ_author _type char _list both _list_reference '_publ_author_name' loop_ _example name@host.domain.country bm@iucr.org _definition ; The e-mail address of a publication author. If there is more than one author, this will be looped with _publ_author_name. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. ; data_publ_author_id_iucr _name '_publ_author_id_iucr' _category publ_author _type char _list both _example 2985 _definition ; Identifier in the IUCr contact database of a publication author. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org). ; data_publ_author_name _name '_publ_author_name' _category publ_author _type char _list both _list_mandatory yes loop_ _example 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A.' 'M\"uller, H.A.' 'Ross II, C.R.' _definition ; The name of a publication author. If there are multiple authors, this will be looped with _publ_author_address. The family name(s), followed by a comma and including any dynastic components, precedes the first names or initials. ; ############### ## PUBL_BODY ## ############### data_publ_body_[] _name '_publ_body_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _publ_body_element _publ_body_label _publ_body_title _publ_body_format _publ_body_contents section 1 Introduction cif ; X-ray diffraction from a crystalline material provides information on the thermally and spatially averaged electron density in the crystal... ; section 2 Theory tex ; In the rigid-atom approximation, the dynamic electron density of an atom is described by the convolution product of the static atomic density and a probability density function, $\rho_{dyn}(\bf r) = \rho_{stat}(\bf r) * P(\bf r). \eqno(1)$ ; ; ; Example 1 - based on a paper by R. Restori & D. Schwarzenbach [Acta Cryst. (1996), A52, 369-378]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _publ_body_element _publ_body_label _publ_body_title _publ_body_contents section 3 ; The two-channel method for retrieval of the deformation electron density ; . subsection 3.1 'The two-channel entropy S[\D\r(r)]' ; As the wide dynamic range involved in the total electron density... ; subsection 3.2 'Uniform vs informative prior model densities' . subsubsection 3.2.1 'Use of uniform models' ; Straightforward algebra leads to expressions analogous to... ; ; ; Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens [Acta Cryst. (1996), A52, 397-407]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the PUBL_BODY category permit the labelling of different text sections within the body of a paper. Note that these should not be used in a paper which has a standard format with sections tagged by specific data names (such as in Acta Crystallographica Section C). Typically, each journal will supply a list of the specific items it requires in its Notes for Authors. ; data_publ_body_contents _name '_publ_body_contents' _category publ_body _type char _list yes _list_reference '_publ_body_label' _definition ; A text section of a paper. ; data_publ_body_element _name '_publ_body_element' _category publ_body _type char _list yes _list_reference '_publ_body_label' loop_ _enumeration section subsection subsubsection appendix footnote _definition ; The functional role of the associated text section. ; data_publ_body_format _name '_publ_body_format' _category publ_body _type char _list yes _list_reference '_publ_body_label' loop_ _enumeration _enumeration_detail ascii 'no coding for special symbols' cif 'CIF convention' latex 'LaTeX' rtf 'Rich Text Format' sgml 'SGML (ISO 8879)' tex 'TeX' troff 'troff or nroff' _enumeration_default cif _definition ; Code indicating the appropriate typesetting conventions for accented characters and special symbols in the text section. ; data_publ_body_label _name '_publ_body_label' _category publ_body _type char _list yes _list_mandatory yes _list_uniqueness '_publ_body_element' loop_ _example 1 1.1 2.1.3 _definition ; Code identifying the section of text. The combination of this with _publ_body_element must be unique. ; data_publ_body_title _name '_publ_body_title' _category publ_body _type char _list yes _list_reference '_publ_body_label' _definition ; Title of the associated section of text. ; ########################## ## PUBL_MANUSCRIPT_INCL ## ########################## data_publ_manuscript_incl_[] _name '_publ_manuscript_incl_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn # # Include Hydrogen Bonding Geometry Description # ============================================= # Name explanation standard? # ---- ----------- --------- '_geom_hbond_atom_site_label_D' 'H-bond donor' yes '_geom_hbond_atom_site_label_H' 'H-bond hydrogen' yes '_geom_hbond_atom_site_label_A' 'H-bond acceptor' yes '_geom_hbond_distance_DH' 'H-bond D-H' yes '_geom_hbond_distance_HA' 'H-bond H...A' yes '_geom_hbond_distance_DA' 'H-bond D...A' yes '_geom_hbond_angle_DHA' 'H-bond D-H...A' yes ; ; Example 1 - directive to include a hydrogen-bonding table, including cosmetic headings in comments. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn '_atom_site_symmetry_multiplicity' 'to emphasise special sites' yes '_chemical_compound_source' 'rare material, unusual source' yes '_reflns_d_resolution_high' 'limited data is a problem here' yes '_crystal_magnetic_permeability' 'unusual value for this material' no ; ; Example 2 - hypothetical example including both standard CIF data items and a non-CIF quantity which the author wishes to list. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the PUBL_MANUSCRIPT_INCL category allow the authors of a manuscript submitted for publication to list data names that should be added to the standard request list used by the journal printing software. Although these fields are primarily intended to identify CIF data items that the author wishes to include in a published paper, they can also be used to identify data names created so that non-CIF items can be included in the publication. Note that *_item names MUST be enclosed in single quotes. ; data_publ_manuscript_incl_extra_defn _name '_publ_manuscript_incl_extra_defn' _category publ_manuscript_incl _type char _list yes _list_reference '_publ_manuscript_incl_extra_item' loop_ _enumeration _enumeration_detail no 'not a standard CIF data name' n 'abbreviation for "no"' yes 'a standard CIF data name' y 'abbreviation for "yes"' _enumeration_default yes _definition ; Flags whether the corresponding data item marked for inclusion in a journal request list is a standard CIF definition or not. ; data_publ_manuscript_incl_extra_info _name '_publ_manuscript_incl_extra_info' _category publ_manuscript_incl _type char _list yes _list_reference '_publ_manuscript_incl_extra_item' _definition ; A short note indicating the reason why the author wishes the corresponding data item marked for inclusion in the journal request list to be published. ; data_publ_manuscript_incl_extra_item _name '_publ_manuscript_incl_extra_item' _category publ_manuscript_incl _type char _list yes _list_mandatory yes _definition ; Specifies the inclusion of specific data into a manuscript which are not normally requested by the journal. The values of this item are the extra data names (which MUST be enclosed in single quotes) that will be added to the journal request list. ; ############ ## REFINE ## ############ data_refine_[] _name '_refine_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _refine_special_details sfls:_F_calc_weight_full_matrix _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/(u^2^(F)+0.0004F^2^)' _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method Zachariasen _refine_ls_extinction_coef 3514(42) _refine_ls_extinction_expression ; Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard. ; _refine_ls_abs_structure_details ; The absolute configuration was assigned to agree with that of its precursor l-leucine at the chiral centre C3. ; _refine_ls_number_reflns 1408 _refine_ls_number_parameters 272 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .038 _refine_ls_R_factor_gt .034 _refine_ls_wR_factor_all .044 _refine_ls_wR_factor_gt .042 _refine_ls_goodness_of_fit_all 1.462 _refine_ls_goodness_of_fit_gt 1.515 _refine_ls_shift/su_max .535 _refine_ls_shift/su_mean .044 _refine_diff_density_min -.108 _refine_diff_density_max .131 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the REFINE category record details about the structure-refinement parameters. ; data_refine_diff_density_ loop_ _name '_refine_diff_density_max' '_refine_diff_density_min' '_refine_diff_density_rms' _category refine _type numb _type_conditions esd _units e_A^-3^ _units_detail 'electrons per cubic angstrom' _definition ; The largest and smallest values and the root-mean-square deviation, in electrons per angstrom cubed, of the final difference electron density. The *_rms value is measured with respect to the arithmetic mean density and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of *_min and *_max values, and also for defining suitable contour levels. ; data_refine_ls_abs_structure_details _name '_refine_ls_abs_structure_details' _category refine _type char _definition ; The nature of the absolute structure and how it was determined. ; data_refine_ls_abs_structure_Flack _name '_refine_ls_abs_structure_Flack' _category refine _type numb _type_conditions esd _enumeration_range 0.0:1.0 _definition ; The measure of absolute structure as defined by Flack (1983). For centrosymmetric structures, the only permitted value, if the data name is present, is 'inapplicable', represented by '.' . For noncentrosymmetric structures, the value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration_range of 0.0:1.0 is correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881. ; data_refine_ls_abs_structure_Rogers _name '_refine_ls_abs_structure_Rogers' _category refine _type numb _type_conditions esd _enumeration_range -1.0:1.0 _definition ; The measure of absolute structure as defined by Rogers (1981). The value must lie in the 99.97% Gaussian confidence interval -1 -3u =< \h =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration_range of -1.0:1.0 is correctly interpreted as meaning (-1.0 - 3u) =< \h =< (1.0 + 3u). Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741. ; data_refine_ls_d_res_high _name '_refine_ls_d_res_high' _category refine _type numb _enumeration_range 0.0: _units A _units_detail 'angstroms' _definition ; The smallest value in angstroms of the interplanar spacings of the reflections used in the refinement. This is called the highest resolution. ; data_refine_ls_d_res_low _name '_refine_ls_d_res_low' _category refine _type numb _enumeration_range 0.0: _units A _units_detail 'angstroms' _definition ; The largest value in angstroms of the interplanar spacings of the reflections used in the refinement. This is called the lowest resolution. ; data_refine_ls_extinction_coef _name '_refine_ls_extinction_coef' _category refine _type numb _type_conditions esd _example 3472(52) _example_detail 'Zachariasen coefficient r* = 0.347(5) E04' _definition ; The extinction coefficient used to calculate the correction factor applied to the structure-factor data. The nature of the extinction coefficient is given in the definitions of _refine_ls_extinction_expression and _refine_ls_extinction_method. For the 'Zachariasen' method it is the r* value; for the 'Becker-Coppens type 1 isotropic' method it is the 'g' value and for 'Becker-Coppens type 2 isotropic' corrections it is the 'rho' value. Note that the magnitude of these values is usually of the order of 10000. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-147, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. ; data_refine_ls_extinction_expression _name '_refine_ls_extinction_expression' _category refine _type char _example ; Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22), p. 292. Copenhagen: Munksgaard. ; _definition ; A description of or reference to the extinction-correction equation used to apply the data item _refine_ls_extinction_coef. This information must be sufficient to reproduce the extinction-correction factors applied to the structure factors. ; data_refine_ls_extinction_method _name '_refine_ls_extinction_method' _category refine _type char _enumeration_default 'Zachariasen' loop_ _example 'B-C type 2 Gaussian isotropic' 'none' _definition ; A description of the extinction-correction method applied. This description should include information about the correction method, either 'Becker-Coppens' or 'Zachariasen'. The latter is sometimes referred to as the 'Larson' method even though it employs Zachariasen's formula. The Becker-Coppens procedure is referred to as 'type 1' when correcting secondary extinction dominated by the mosaic spread; as 'type 2' when secondary extinction is dominated by particle size and includes a primary extinction component; and as 'mixed' when there is a mixture of types 1 and 2. For the Becker-Coppens method, it is also necessary to set the mosaic distribution as either 'Gaussian' or 'Lorentzian' and the nature of the extinction as 'isotropic' or 'anisotropic'. Note that if either the 'mixed' or 'anisotropic' corrections are applied, the multiple coefficients cannot be contained in *_extinction_coef and must be listed in _refine_special_details. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-147, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. ; data_refine_ls_goodness_of_fit_all _name '_refine_ls_goodness_of_fit_all' _category refine _type numb _type_conditions esd _enumeration_range 0.0: _definition ; The least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also _refine_ls_restrained_S_ definitions. { sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = the standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; data_refine_ls_goodness_of_fit_gt _name '_refine_ls_goodness_of_fit_gt' _category refine _type numb _type_conditions esd _related_item '_refine_ls_goodness_of_fit_obs' _related_function alternate _enumeration_range 0.0: _definition ; The least-squares goodness-of-fit parameter S for significantly intense reflections (see _reflns_threshold_expression) after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also _refine_ls_restrained_S_ definitions. { sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; data_refine_ls_goodness_of_fit_obs _name '_refine_ls_goodness_of_fit_obs' _category refine _type numb _type_conditions esd _related_item '_refine_ls_goodness_of_fit_gt' _related_function replace _enumeration_range 0.0: _definition ; The least-squares goodness-of-fit parameter S for observed reflections (see _reflns_observed_criterion) after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also _refine_ls_restrained_S_ definitions. { sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty (e.s.d.) Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; data_refine_ls_goodness_of_fit_ref _name '_refine_ls_goodness_of_fit_ref' _category refine _type numb _type_conditions esd _enumeration_range 0.0: _definition ; The least-squares goodness-of-fit parameter S for all reflections included in the refinement after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also _refine_ls_restrained_S_ definitions. { sum | w | Y(obs) - Y(calc) |^2^ | }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; data_refine_ls_hydrogen_treatment _name '_refine_ls_hydrogen_treatment' _category refine _type char loop_ _enumeration _enumeration_detail refall 'refined all H-atom parameters' refxyz 'refined H-atom coordinates only' refU 'refined H-atom U's only' noref 'no refinement of H-atom parameters' constr 'H-atom parameters constrained' mixed 'some constrained, some independent' undef 'H-atom parameters not defined' _enumeration_default undef _definition ; Treatment of hydrogen atoms in the least-squares refinement. ; data_refine_ls_matrix_type _name '_refine_ls_matrix_type' _category refine _type char loop_ _enumeration _enumeration_detail full 'full' fullcycle 'full with fixed elements per cycle' atomblock 'block diagonal per atom' userblock 'user-defined blocks' diagonal 'diagonal elements only' sparse 'selected elements only' _enumeration_default full _definition ; Type of matrix used to accumulate the least-squares derivatives. ; data_refine_ls_number_constraints _name '_refine_ls_number_constraints' _category refine _type numb _enumeration_range 0: _enumeration_default 0 _definition ; The number of constrained (non-refined or dependent) parameters in the least-squares process. These may be due to symmetry or any other constraint process (e.g. rigid-body refinement). See also _atom_site_constraints and _atom_site_refinement_flags. A general description of constraints may appear in _refine_special_details. ; data_refine_ls_number_parameters _name '_refine_ls_number_parameters' _category refine _type numb _enumeration_range 0: _definition ; The number of parameters refined in the least-squares process. If possible, this number should include some contribution from the restrained parameters. The restrained parameters are distinct from the constrained parameters (where one or more parameters are linearly dependent on the refined value of another). Least-squares restraints often depend on geometry or energy considerations and this makes their direct contribution to this number, and to the goodness-of-fit calculation, difficult to assess. ; data_refine_ls_number_reflns _name '_refine_ls_number_reflns' _category refine _type numb _enumeration_range 0: _definition ; The number of unique reflections contributing to the least-squares refinement calculation. ; data_refine_ls_number_restraints _name '_refine_ls_number_restraints' _category refine _type numb _enumeration_range 0: _definition ; The number of restrained parameters. These are parameters which are not directly dependent on another refined parameter. Restrained parameters often involve geometry or energy dependencies. See also _atom_site_constraints and _atom_site_refinement_flags. A general description of refinement constraints may appear in _refine_special_details. ; data_refine_ls_R_factor_all _name '_refine_ls_R_factor_all' _category refine _type numb _enumeration_range 0.0: _definition ; Residual factor for all reflections satisfying the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. This is the conventional R factor. See also _refine_ls_wR_factor_ definitions. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; data_refine_ls_R_factor_gt _name '_refine_ls_R_factor_gt' _category refine _type numb _related_item '_refine_ls_R_factor_obs' _related_function alternate _enumeration_range 0.0: _definition ; Residual factor for the reflections (with number given by _reflns_number_gt) judged significantly intense (i.e. satisfying the threshold specified by _reflns_threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. This is the conventional R factor. See also _refine_ls_wR_factor_ definitions. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; data_refine_ls_R_factor_obs _name '_refine_ls_R_factor_obs' _category refine _type numb _related_item '_refine_ls_R_factor_gt' _related_function replace _enumeration_range 0.0: _definition ; Residual factor for the reflections classified as 'observed' (see _reflns_observed_criterion) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. This is the conventional R factor. See also _refine_ls_wR_factor_ definitions. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; data_refine_ls_R_Fsqd_factor _name '_refine_ls_R_Fsqd_factor' _category refine _type numb _enumeration_range 0.0: _definition ; Residual factor R(Fsqd), calculated on the squared amplitudes of the observed and calculated structure factors, for significantly intense reflections (satisfying _reflns_threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; data_refine_ls_R_I_factor _name '_refine_ls_R_I_factor' _category refine _type numb _enumeration_range 0.0: _definition ; Residual factor R(I) for significantly intense reflections (satisfying _reflns_threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~. sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the specified reflections ; data_refine_ls_restrained_S_all _name '_refine_ls_restrained_S_all' _category refine _type numb _enumeration_range 0.0: _definition ; The least-squares goodness-of-fit parameter S' for all reflections after the final cycle of least-squares refinement. This parameter explicitly includes the restraints applied in the least-squares process. See also _refine_ls_goodness_of_fit_ definitions. {sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } S' = { -------------------------------------------------- } { N~ref~ + N~restr~ - N~param~ } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/square of standard uncertainty (e.s.d.)] P(calc) = the calculated restraint values P(targ) = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine_ls_number_reflns) N~restr~ = the number of restraints (see _refine_ls_number_restraints) N~param~ = the number of refined parameters (see _refine_ls_number_parameters) sum is taken over the specified reflections sum~r~ is taken over the restraints ; data_refine_ls_restrained_S_gt _name '_refine_ls_restrained_S_gt' _category refine _type numb _related_item '_refine_ls_restrained_S_obs' _related_function alternate _enumeration_range 0.0: _definition ; The least-squares goodness-of-fit parameter S' for significantly intense reflections (satisfying _reflns_threshold_expression) after the final cycle of least-squares refinement. This parameter explicitly includes the restraints applied in the least-squares process. See also _refine_ls_goodness_of_fit_ definitions. {sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } S' = { -------------------------------------------------- } { N~ref~ + N~restr~ - N~param~ } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/square of standard uncertainty (e.s.d.)] P(calc) = the calculated restraint values P(targ) = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine_ls_number_reflns) N~restr~ = the number of restraints (see _refine_ls_number_restraints) N~param~ = the number of refined parameters (see _refine_ls_number_parameters) sum is taken over the specified reflections sum~r~ is taken over the restraints ; data_refine_ls_restrained_S_obs _name '_refine_ls_restrained_S_obs' _category refine _type numb _related_item '_refine_ls_restrained_S_gt' _related_function replace _enumeration_range 0.0: _definition ; The least-squares goodness-of-fit parameter S' for observed reflections after the final cycle of least-squares refinement. This parameter explicitly includes the restraints applied in the least-squares process. See also _refine_ls_goodness_of_fit_ definitions. {sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } S' = { -------------------------------------------------- } { N~ref~ + N~restr~ - N~param~ } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/square of standard uncertainty (e.s.d.)] P(calc) = the calculated restraint values P(targ) = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine_ls_number_reflns) N~restr~ = the number of restraints (see _refine_ls_number_restraints) N~param~ = the number of refined parameters (see _refine_ls_number_parameters) sum is taken over the specified reflections sum~r~ is taken over the restraints ; data_refine_ls_shift/esd_max _name '_refine_ls_shift/esd_max' _category refine _type numb _related_item '_refine_ls_shift/su_max' _related_function replace _enumeration_range 0.0: _definition ; The largest ratio of the final least-squares parameter shift to the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.). ; data_refine_ls_shift/esd_mean _name '_refine_ls_shift/esd_mean' _category refine _type numb _related_item '_refine_ls_shift/su_mean' _related_function replace _enumeration_range 0.0: _definition ; The average ratio of the final least-squares parameter shift to the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.). ; data_refine_ls_shift/su_max _name '_refine_ls_shift/su_max' _category refine _type numb _related_item '_refine_ls_shift/esd_max' _related_function alternate _enumeration_range 0.0: _definition ; The largest ratio of the final least-squares parameter shift to the final standard uncertainty. ; data_refine_ls_shift/su_max_lt _name '_refine_ls_shift/su_max_lt' _category refine _type numb _related_item '_refine_ls_shift/su_max' _related_function alternate _enumeration_range 0.0: _definition ; An upper limit for the largest ratio of the final least-squares parameter shift to the final standard uncertainty. This item is used when the largest value of the shift divided by the final standard uncertainty is too small to measure. ; data_refine_ls_shift/su_mean _name '_refine_ls_shift/su_mean' _category refine _type numb _related_item '_refine_ls_shift/esd_mean' _related_function alternate _enumeration_range 0.0: _definition ; The average ratio of the final least-squares parameter shift to the final standard uncertainty. ; data_refine_ls_shift/su_mean_lt _name '_refine_ls_shift/su_mean_lt' _category refine _type numb _related_item '_refine_ls_shift/su_mean' _related_function alternate _enumeration_range 0.0: _definition ; An upper limit for the average ratio of the final least-squares parameter shift to the final standard uncertainty. This item is used when the average value of the shift divided by the final standard uncertainty is too small to measure. ; data_refine_ls_structure_factor_coef _name '_refine_ls_structure_factor_coef' _category refine _type char loop_ _enumeration _enumeration_detail F 'structure-factor magnitude' Fsqd 'structure factor squared' Inet 'net intensity' _enumeration_default F _definition ; Structure-factor coefficient |F|, F^2^ or I used in the least-squares refinement process. ; data_refine_ls_weighting_details _name '_refine_ls_weighting_details' _category refine _type char _example ; Sigdel model of Konnert-Hendrickson: Sigdel = Afsig + Bfsig*(sin(\q)/\l - 1/6) Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. Afsig = 16.0, Bfsig = 60.0 at the end of refinement. ; _definition ; A description of special aspects of the weighting scheme used in the least-squares refinement. Used to describe the weighting when the value of _refine_ls_weighting_scheme is specified as 'calc'. ; data_refine_ls_weighting_scheme _name '_refine_ls_weighting_scheme' _category refine _type char loop_ _enumeration _enumeration_detail sigma "based on measured s.u.'s" unit 'unit or no weights applied' calc 'calculated weights applied' _enumeration_default sigma _definition ; The weighting scheme applied in the least-squares process. The standard code may be followed by a description of the weight (but see _refine_ls_weighting_details for a preferred approach). ; data_refine_ls_wR_factor_all _name '_refine_ls_wR_factor_all' _category refine _type numb _enumeration_range 0.0: _definition ; Weighted residual factors for all reflections. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. See also the _refine_ls_R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine_ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine_ls_structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; data_refine_ls_wR_factor_gt _name '_refine_ls_wR_factor_gt' _category refine _type numb _related_item '_refine_ls_wR_factor_obs' _related_function alternate _enumeration_range 0.0: _definition ; Weighted residual factors for significantly intense reflections (satisfying _reflns_threshold_expression) included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. See also the _refine_ls_R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine_ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine_ls_structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; data_refine_ls_wR_factor_obs _name '_refine_ls_wR_factor_obs' _category refine _type numb _related_item '_refine_ls_wR_factor_gt' _related_function replace _enumeration_range 0.0: _definition ; Weighted residual factors for the reflections classified as 'observed' (see _reflns_observed_criterion) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. See also the _refine_ls_R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine_ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine_ls_structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; data_refine_ls_wR_factor_ref _name '_refine_ls_wR_factor_ref' _category refine _type numb _enumeration_range 0.0: _definition ; Weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. See also the _refine_ls_R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine_ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine_ls_structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; data_refine_special_details _name '_refine_special_details' _category refine _type char _definition ; Description of special aspects of the refinement process. ; ##################### ## REFINE_LS_CLASS ## ##################### data_refine_ls_class_[] _name '_refine_ls_class_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _refine_ls_class_R_factor_gt _refine_ls_class_code 0.057 'Main' 0.074 'Com' 0.064 'NbRefls' 0.046 'LaRefls' 0.112 'Sat1' 0.177 'Sat2' ; ; Example 1 - example for a modulated structure extracted from van Smaalen [J. Phys. Condens. Matter (1991), 3, 1247-1263.] ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the REFINE_LS_CLASS category record details (for each reflection class separately) about the reflections used for the structure refinement. ; data_refine_ls_class_code _name '_refine_ls_class_code' _category refine_ls_class _type char _list yes _list_link_parent '_reflns_class_code' loop_ _example '1' 'm1' 's2' _definition ; The code identifying a certain reflection class. This code must match a _reflns_class_code. ; data_refine_ls_class_d_res_high _name '_refine_ls_class_d_res_high' _category refine_ls_class _type numb _list yes _list_reference '_refine_ls_class_code' _enumeration_range 0.0: _units A _units_detail 'Angstroms' _definition ; For each reflection class, the highest resolution in angstroms for the reflections used in the refinement. This is the lowest d value in a reflection class. ; data_refine_ls_class_d_res_low _name '_refine_ls_class_d_res_low' _category refine_ls_class _type numb _list yes _list_reference '_refine_ls_class_code' _enumeration_range 0.0: _units A _units_detail 'Angstroms' _definition ; For each reflection class, the lowest resolution in angstroms for the reflections used in the refinement. This is the highest d value in a reflection class. ; data_refine_ls_class_R_factor_ loop_ _name '_refine_ls_class_R_factor_all' '_refine_ls_class_R_factor_gt' _category refine_ls_class _type numb _list yes _list_reference '_refine_ls_class_code' _enumeration_range 0.0: _definition ; For each reflection class, the residual factors for all reflections, and for significantly intense reflections (see _reflns_threshold_expression), included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class_d_res_high and _refine_ls_class_d_res_low. This is the conventional R factor. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. See also _refine_ls_class_wR_factor_all definitions. ; data_refine_ls_class_R_Fsqd_factor _name '_refine_ls_class_R_Fsqd_factor' _category refine_ls_class _type numb _list yes _list_reference '_refine_ls_class_code' _enumeration_range 0.0: _definition ; For each reflection class, the residual factor R(F^2^) calculated on the squared amplitudes of the observed and calculated structure factors for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns_threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class_d_res_high and _refine_ls_class_d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. ; data_refine_ls_class_R_I_factor _name '_refine_ls_class_R_I_factor' _category refine_ls_class _type numb _list yes _list_reference '_refine_ls_class_code' _enumeration_range 0.0: _definition ; For each reflection class, the residual factor R(I) for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns_threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~. sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the reflections of this class. ; data_refine_ls_class_wR_factor_all _name '_refine_ls_class_wR_factor_all' _category refine_ls_class _type numb _list yes _list_reference '_refine_ls_class_code' _enumeration_range 0.0: _definition ; For each reflection class, the weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class_d_res_high and _refine_ls_class_d_res_low. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitudes specified by _refine_ls_structure_factor_coef Y(calc) = the calculated amplitudes specified by _refine_ls_structure_factor_coef w = the least-squares weights and the sum is taken over the reflections of this class. See also _refine_ls_class_R_factor_ definitions. ; ########### ## REFLN ## ########### data_refln_[] _name '_refln_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_include_status 2 0 0 85.57 58.90 1.45 o 3 0 0 15718.18 15631.06 30.40 o 4 0 0 55613.11 49840.09 61.86 o 5 0 0 246.85 241.86 10.02 o 6 0 0 82.16 69.97 1.93 o 7 0 0 1133.62 947.79 11.78 o 8 0 0 2558.04 2453.33 20.44 o 9 0 0 283.88 393.66 7.79 o 10 0 0 283.70 171.98 4.26 o ; ; Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov [Acta Cryst. (1993), C49, 1352-1354]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_include_status _refln_scale_group_code 0 0 6 34.935 36.034 3.143 o 1 0 0 12 42.599 40.855 2.131 o 1 0 1 0 42.500 42.507 4.719 o 1 0 1 1 59.172 57.976 4.719 o 1 0 1 2 89.694 94.741 4.325 o 1 0 1 3 51.743 52.241 3.850 o 1 0 1 4 9.294 10.318 2.346 o 1 0 1 5 41.160 39.951 3.313 o 1 0 1 6 6.755 7.102 .895 < 1 0 1 7 30.693 31.171 2.668 o 1 0 1 8 12.324 12.085 2.391 o 1 0 1 9 15.348 15.122 2.239 o 1 0 1 10 17.622 19.605 1.997 o 1 ; ; Example 2 - based on standard test data set p6122 of the Xtal distribution [Hall, King & Stewart (1995). Xtal3.4 User's Manual. University of Western Australia]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the REFLN category record details about the reflections used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped. ; data_refln_A_ loop_ _name '_refln_A_calc' '_refln_A_meas' _category refln _type numb _list yes _list_reference '_refln_index_' _definition ; The calculated and measured structure-factor component A (in electrons for X-ray diffraction). A =|F|cos(phase) ; data_refln_B_ loop_ _name '_refln_B_calc' '_refln_B_meas' _category refln _type numb _list yes _list_reference '_refln_index_' _definition ; The calculated and measured structure-factor component B (in electrons for X-ray diffraction). B =|F|sin(phase) ; data_refln_class_code _name '_refln_class_code' _category refln _type char _list yes _list_reference '_refln_index_' _list_link_parent '_reflns_class_code' _definition ; The code identifying the class to which this reflection has been assigned. This code must match a value of _reflns_class_code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. ; data_refln_d_spacing _name '_refln_d_spacing' _category refln _type numb _list yes _list_reference '_refln_index_' _enumeration_range 0.0: _units A _units_detail 'angstroms' _definition ; The d spacing in angstroms for this reflection. This is related to the (sin theta)/lambda value by the expression _refln_d_spacing = 2/(_refln_sint/lambda) ; data_refln_crystal_id _name '_refln_crystal_id' _category refln _type char _list yes _list_link_parent '_exptl_crystal_id' _list_reference '_refln_index_' _definition ; Code identifying each crystal if multiple crystals are used. Is used to link with _exptl_crystal_id in the _exptl_crystal_ list. ; data_refln_F_ loop_ _name '_refln_F_calc' '_refln_F_meas' '_refln_F_sigma' _category refln _type numb _list yes _list_reference '_refln_index_' _definition ; The calculated, measured and standard uncertainty (derived from measurement) of the structure factors (in electrons for X-ray diffraction). ; data_refln_F_squared_ loop_ _name '_refln_F_squared_calc' '_refln_F_squared_meas' '_refln_F_squared_sigma' _category refln _type numb _list yes _list_reference '_refln_index_' _definition ; Calculated, measured and estimated standard uncertainty (derived from measurement) of the squared structure factors (in electrons squared for X-ray diffraction). ; data_refln_include_status _name '_refln_include_status' _category refln _type char _related_item '_refln_observed_status' _related_function alternate _list yes _list_reference '_refln_index_' loop_ _enumeration _enumeration_detail o ; (lower-case letter o for 'observed') satisfies _refine_ls_d_res_high satisfies _refine_ls_d_res_low exceeds _reflns_threshold_expression ; < ; satisfies _refine_ls_d_res_high satisfies _refine_ls_d_res_low does not exceed _reflns_threshold_expression ; - 'systematically absent reflection' x 'unreliable measurement -- not used' h 'does not satisfy _refine_ls_d_res_high' l 'does not satisfy _refine_ls_d_res_low' _enumeration_default o _definition ; Classification of a reflection indicating its status with respect to inclusion in the refinement and the calculation of R factors. ; data_refln_index_ loop_ _name '_refln_index_h' '_refln_index_k' '_refln_index_l' _category refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by the cell lengths and cell angles in the CELL category. ; data_refln_intensity_ loop_ _name '_refln_intensity_calc' '_refln_intensity_meas' '_refln_intensity_sigma' _category refln _type numb _list yes _list_reference '_refln_index_' _definition ; The calculated, measured and standard uncertainty (derived from measurement) of the intensity, all in the same arbitrary units as _refln_intensity_meas. ; data_refln_mean_path_length_tbar _name '_refln_mean_path_length_tbar' _category refln _type numb _list yes _list_reference '_refln_index_' _enumeration_range 0.0: _units mm _units_detail 'millimetres' _definition ; Mean path length in millimetres through the crystal for this reflection. ; data_refln_observed_status _name '_refln_observed_status' _category refln _type char _related_item '_refln_include_status' _related_function replace _list yes _list_reference '_refln_index_' loop_ _enumeration _enumeration_detail o ; satisfies _refine_ls_d_res_high satisfies _refine_ls_d_res_low observed by _reflns_observed_criterion ; < ; satisfies _refine_ls_d_res_high satisfies _refine_ls_d_res_low unobserved by _reflns_observed_criterion ; - 'systematically absent reflection' x 'unreliable measurement -- not used' h 'does not satisfy _refine_ls_d_res_high' l 'does not satisfy _refine_ls_d_res_low' _enumeration_default o _definition ; Classification of a reflection indicating its status with respect to inclusion in the refinement and the calculation of R factors. ; data_refln_phase_calc _name '_refln_phase_calc' _category refln _type numb _list yes _list_reference '_refln_index_' _units deg _units_detail 'degrees' _definition ; The calculated structure-factor phase in degrees. ; data_refln_phase_meas _name '_refln_phase_meas' _category refln _type numb _type_conditions esd _list yes _list_reference '_refln_index_' _units deg _units_detail 'degrees' _definition ; The measured structure-factor phase in degrees. ; data_refln_refinement_status _name '_refln_refinement_status' _category refln _type char _list yes _list_reference '_refln_index_' loop_ _enumeration _enumeration_detail incl 'included in ls process' excl 'excluded from ls process' extn 'excluded due to extinction' _enumeration_default incl _definition ; Status of a reflection in the structure-refinement process. ; data_refln_scale_group_code _name '_refln_scale_group_code' _category refln _type char _list yes _list_link_parent '_reflns_scale_group_code' _list_reference '_refln_index_' loop_ _example 1 2 3 s1 A B c1 c2 c3 _definition ; Code identifying the structure-factor scale. This code must correspond to one of the _reflns_scale_group_code values. ; data_refln_sint/lambda _name '_refln_sint/lambda' _category refln _type numb _list yes _list_reference '_refln_index_' _enumeration_range 0.0: _units A^-1^ _units_detail 'reciprocal angstroms' _definition ; The (sin theta)/lambda value in reciprocal angstroms for this reflection. ; data_refln_symmetry_epsilon _name '_refln_symmetry_epsilon' _category refln _type numb _list yes _list_reference '_refln_index_' _enumeration_range 1:48 _definition ; The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations. ; data_refln_symmetry_multiplicity _name '_refln_symmetry_multiplicity' _category refln _type numb _list yes _list_reference '_refln_index_' _enumeration_range 1:48 _definition ; The number of reflections symmetry-equivalent under the Laue symmetry to the present reflection. In the Laue symmetry, Friedel opposites (h k l and -h -k -l) are equivalent. Tables of symmetry-equivalent reflections are available in International Tables for Crystallography Volume A (2002), Chapter 10.1. ; data_refln_wavelength _name '_refln_wavelength' _category refln _type numb _list yes _list_reference '_refln_index_' _enumeration_range 0.0: _units A _units_detail 'angstroms' _definition ; The mean wavelength in angstroms of the radiation used to measure this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method. ; data_refln_wavelength_id _name '_refln_wavelength_id' _category refln _type char _list yes _list_link_parent '_diffrn_radiation_wavelength_id' _list_reference '_refln_index_' _definition ; Code identifying the wavelength in the _diffrn_radiation_ list. See _diffrn_radiation_wavelength_id. ; ############ ## REFLNS ## ############ data_reflns_[] _name '_reflns_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _reflns_limit_h_min 0 _reflns_limit_h_max 6 _reflns_limit_k_min 0 _reflns_limit_k_max 17 _reflns_limit_l_min 0 _reflns_limit_l_max 22 _reflns_number_total 1592 _reflns_number_gt 1408 _reflns_threshold_expression 'F > 6.0u(F)' _reflns_d_resolution_high 0.8733 _reflns_d_resolution_low 11.9202 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the REFLNS category record details about the reflections used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped. ; data_reflns_d_resolution_ loop_ _name '_reflns_d_resolution_high' '_reflns_d_resolution_low' _category reflns _type numb _enumeration_range 0.0: _units A _units_detail 'angstroms' _definition ; The highest and lowest resolution in angstroms for the reflections. These are the smallest and largest d values. ; data_reflns_Friedel_coverage _name '_reflns_Friedel_coverage' _category reflns _type numb _enumeration_range 0.0:1.0 _definition ; The proportion of Friedel-related reflections present in the number of 'independent' reflections specified by the item _reflns_number_total. This proportion is calculated as the ratio: [N(crystal class) - N(Laue symmetry)] / N(Laue symmetry) where, working from the _diffrn_refln_ list, N(crystal class) is the number of reflections obtained on averaging under the symmetry of the crystal class N(Laue symmetry) is the number of reflections obtained on averaging under the Laue symmetry. Examples: (a) For centrosymmetric structures, _reflns_Friedel_coverage is necessarily equal to 0.0 as the crystal class is identical to the Laue symmetry. (b) For whole-sphere data for a crystal in the space group P1, _reflns_Friedel_coverage is equal to 1.0, as no reflection h k l is equivalent to -h -k -l in the crystal class and all Friedel pairs {h k l; -h -k -l} have been measured. (c) For whole-sphere data in space group Pmm2, _reflns_Friedel_coverage will be < 1.0 because although reflections h k l and -h -k -l are not equivalent when h k l indices are nonzero, they are when l=0. (d) For a crystal in the space group Pmm2, measurements of the two inequivalent octants h >= 0, k >=0, l lead to the same value as in (c), whereas measurements of the two equivalent octants h >= 0, k, l >= 0 will lead to a value of zero for _reflns_Friedel_coverage. ; data_reflns_limit_ loop_ _name '_reflns_limit_h_max' '_reflns_limit_h_min' '_reflns_limit_k_max' '_reflns_limit_k_min' '_reflns_limit_l_max' '_reflns_limit_l_min' _category reflns _type numb _definition ; Miller indices limits for the reported reflections. These need not be the same as the _diffrn_reflns_limit_ values. ; data_reflns_number_gt _name '_reflns_number_gt' _category reflns _type numb _related_item '_reflns_number_observed' _related_function alternate _enumeration_range 0: _definition ; The number of reflections in the _refln_ list (not the _diffrn_refln_ list) that are significantly intense, satisfying the criterion specified by _reflns_threshold_expression. This may include Friedel-equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Special characteristics of the reflections included in the _refln_ list should be given in the item _reflns_special_details. ; data_reflns_number_observed _name '_reflns_number_observed' _category reflns _type numb _related_item '_reflns_number_gt' _related_function replace _enumeration_range 0: _definition ; The number of 'observed' reflections in the _refln_ list (not the _diffrn_refln_ list). The observed reflections satisfy the threshold criterion specified by _reflns_threshold_expression (or the deprecated item _reflns_observed_criterion). They may include Friedel-equivalent reflections according to the nature of the structure and the procedures used. Special characteristics of the reflections included in the _refln_ list should be given in the item _reflns_special_details. ; data_reflns_number_total _name '_reflns_number_total' _category reflns _type numb _enumeration_range 0: _definition ; The total number of reflections in the _refln_ list (not the _diffrn_refln_ list). This may include Friedel-equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Special characteristics of the reflections included in the _refln_ list should be given in the item _reflns_special_details. ; data_reflns_observed_criterion _name '_reflns_observed_criterion' _category reflns _type char _related_item '_reflns_threshold_expression' _related_function replace _example 'I>2u(I)' _definition ; The criterion used to classify a reflection as 'observed'. This criterion is usually expressed in terms of a sigma(I) or sigma(F) threshold. ; data_reflns_special_details _name '_reflns_special_details' _category reflns _type char _definition ; Description of the properties of the reported reflection list that are not given in other data items. In particular, this should include information about the averaging (or not) of symmetry-equivalent reflections including Friedel pairs. ; data_reflns_threshold_expression _name '_reflns_threshold_expression' _category reflns _type char _related_item '_reflns_observed_criterion' _related_function alternate _example 'I>2u(I)' _definition ; The threshold, usually based on multiples of u(I), u(F^2^) or u(F), that serves to identify significantly intense reflections, the number of which is given by _reflns_number_gt. These reflections are used in the calculation of _refine_ls_R_factor_gt. ; ################## ## REFLNS_CLASS ## ################## data_reflns_class_[] _name '_reflns_class_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _reflns_class_number_gt _reflns_class_code 584 'Main' 226 'Sat1' 50 'Sat2' ; ; Example 1 - corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the REFLNS_CLASS category record details, for each reflection class, about the reflections used to determine the structural parameters. ; data_reflns_class_code _name '_reflns_class_code' _category reflns_class _type char _list yes loop_ _list_link_child '_refln_class_code' '_refine_ls_class_code' loop_ _example '1' 'm1' 's2' _definition ; The code identifying a certain reflection class. ; data_reflns_class_description _name '_reflns_class_description' _category reflns_class _type char _list yes _list_reference '_reflns_class_code' loop_ _example 'm=1 first order satellites' 'H0L0 common projection reflections' _definition ; Description of each reflection class. ; data_reflns_class_d_res_high _name '_reflns_class_d_res_high' _category reflns_class _type numb _list yes _list_reference '_reflns_class_code' _enumeration_range 0.0: _units A _units_detail 'Angstroms' _definition ; For each reflection class, the highest resolution in angstroms for the reflections used in the refinement. This is the smallest d value. ; data_reflns_class_d_res_low _name '_reflns_class_d_res_low' _category reflns_class _type numb _list yes _list_reference '_reflns_class_code' _enumeration_range 0.0: _units A _units_detail 'Angstroms' _definition ; For each reflection class, the lowest resolution in angstroms for the reflections used in the refinement. This is the largest d value. ; data_reflns_class_number_gt _name '_reflns_class_number_gt' _category reflns_class _type numb _list yes _list_reference '_reflns_class_code' _enumeration_range 0.0: _definition ; For each reflection class, the number of significantly intense reflections (see _reflns_threshold_expression) in the _refln_ list (not the _diffrn_refln_ list). This may include Friedel- equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Special characteristics of the reflections included in the _refln_ list should be given in the item _reflns_special_details. ; data_reflns_class_number_total _name '_reflns_class_number_total' _category reflns_class _type numb _list yes _list_reference '_reflns_class_code' _enumeration_range 0.0: _definition ; For each reflection class, the total number of reflections in the _refln_ list (not the _diffrn_refln_ list). This may include Friedel-equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Special characteristics of the reflections included in the _refln_ list should be given in the item _reflns_special_details. ; data_reflns_class_R_factor_ loop_ _name '_reflns_class_R_factor_all' '_reflns_class_R_factor_gt' _category reflns_class _type numb _list yes _list_reference '_reflns_class_code' _enumeration_range 0.0: _definition ; For each reflection class, the residual factors for all reflections, and for significantly intense reflections (see _reflns_threshold_expression), included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class_d_res_high and _reflns_class_d_res_low. This is the conventional R factor. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. See also _reflns_class_wR_factor_all definitions. ; data_reflns_class_R_Fsqd_factor _name '_reflns_class_R_Fsqd_factor' _category reflns_class _type numb _list yes _list_reference '_reflns_class_code' _enumeration_range 0.0: _definition ; For each reflection class, the residual factor R(F^2^) calculated on the squared amplitudes of the observed and calculated structure factors, for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns_threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class_d_res_high and _reflns_class_d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. ; data_reflns_class_R_I_factor _name '_reflns_class_R_I_factor' _category reflns_class _type numb _list yes _list_reference '_reflns_class_code' _enumeration_range 0.0: _definition ; For each reflection class, the residual factor R(I) for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns_threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~. sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the reflections of this class. ; data_reflns_class_wR_factor_all _name '_reflns_class_wR_factor_all' _category reflns_class _type numb _list yes _list_reference '_reflns_class_code' _enumeration_range 0.0: _definition ; For each reflection class, the weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class_d_res_high and _reflns_class_d_res_low. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitudes specified by _refine_ls_structure_factor_coef Y(calc) = the calculated amplitudes specified by _refine_ls_structure_factor_coef w = the least-squares weights and the sum is taken over the reflections of this class. See also _reflns_class_R_factor_ definitions. ; ################## ## REFLNS_SCALE ## ################## data_reflns_scale_[] _name '_reflns_scale_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _reflns_scale_group_code _reflns_scale_meas_F 1 .895447 2 .912743 ; ; Example 1 - based on standard test data set p6122 of the Xtal distribution [Hall, King & Stewart (1995). Xtal3.4 User's Manual. University of Western Australia]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the REFLNS_SCALE category record details about the structure-factor scales. They are referenced from within the REFLN list through _refln_scale_group_code. ; data_reflns_scale_group_code _name '_reflns_scale_group_code' _category reflns_scale _type char _list yes _list_mandatory yes _list_link_child '_refln_scale_group_code' _definition ; The code identifying a scale _reflns_scale_meas_. These are linked to the _refln_ list by the _refln_scale_group_code. These codes need not correspond to those in the _diffrn_scale_ list. ; data_reflns_scale_meas_ loop_ _name '_reflns_scale_meas_F' '_reflns_scale_meas_F_squared' '_reflns_scale_meas_intensity' _category reflns_scale _type numb _type_conditions esd _enumeration_range 0.0: _list yes _list_reference '_reflns_scale_group_code' _definition ; Scales associated with _reflns_scale_group_code. ; ################## ## REFLNS_SHELL ## ################## data_reflns_shell_[] _name '_reflns_shell_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _reflns_shell_d_res_high _reflns_shell_d_res_low _reflns_shell_meanI_over_uI_gt _reflns_shell_number_measured_gt _reflns_shell_number_unique_gt _reflns_shell_percent_possible_gt _reflns_shell_Rmerge_F_gt 31.38 3.82 69.8 9024 2540 96.8 1.98 3.82 3.03 26.1 7413 2364 95.1 3.85 3.03 2.65 10.5 5640 2123 86.2 6.37 2.65 2.41 6.4 4322 1882 76.8 8.01 2.41 2.23 4.3 3247 1714 70.4 9.86 2.23 2.10 3.1 1140 812 33.3 13.99 ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the REFLNS_SHELL category record details about the reflections used to determine the ATOM_SITE data items, as broken down by shells of resolution. ; data_reflns_shell_d_res_high _name '_reflns_shell_d_res_high' _category reflns_shell _type numb _list yes _enumeration_range 0.0: _units A _units_detail 'angstroms' _definition ; The highest resolution in angstroms for the reflections in this shell. This is the smallest d value. ; data_reflns_shell_d_res_low _name '_reflns_shell_d_res_low' _category reflns_shell _type numb _list yes _enumeration_range 0.0: _units A _units_detail 'angstroms' _definition ; The lowest resolution in angstroms for the reflections in this shell. This is the largest d value. ; data_reflns_shell_meanI_over_sigI_all _name '_reflns_shell_meanI_over_sigI_all' _category reflns_shell _type numb _related_item '_reflns_shell_meanI_over_uI_all' _related_function replace _list yes _definition ; The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in the resolution shell. ; data_reflns_shell_meanI_over_sigI_gt _name '_reflns_shell_meanI_over_sigI_gt' _category reflns_shell _type numb _related_item '_reflns_shell_meanI_over_uI_gt' _related_function replace _list yes _definition ; The ratio of the mean of the intensities of the significantly intense reflections (see _reflns_threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in the resolution shell. ; data_reflns_shell_meanI_over_sigI_obs _name '_reflns_shell_meanI_over_sigI_obs' _category reflns_shell _type numb _related_item '_reflns_shell_meanI_over_sigI_gt' _related_function replace _list yes _definition ; The ratio of the mean of the intensities of the reflections classified as 'observed' (see _reflns_observed_criterion) in this shell to the mean of the standard uncertainties of the intensities of the 'observed' reflections in the resolution shell. ; data_reflns_shell_meanI_over_uI_all _name '_reflns_shell_meanI_over_uI_all' _category reflns_shell _type numb _related_item '_reflns_shell_meanI_over_sigI_all' _related_function alternate _list yes _definition ; The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in the resolution shell. ; data_reflns_shell_meanI_over_uI_gt _name '_reflns_shell_meanI_over_uI_gt' _category reflns_shell _type numb loop_ _related_item _related_function '_reflns_shell_meanI_over_sigI_gt' alternate '_reflns_shell_meanI_over_sigI_obs' alternate _list yes _definition ; The ratio of the mean of the intensities of the significantly intense reflections (see _reflns_threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in the resolution shell. ; data_reflns_shell_number_measured_all _name '_reflns_shell_number_measured_all' _category reflns_shell _type numb _list yes _enumeration_range 0.0: _definition ; The total number of reflections measured for this resolution shell. ; data_reflns_shell_number_measured_gt _name '_reflns_shell_number_measured_gt' _category reflns_shell _type numb _related_item '_reflns_shell_number_measured_obs' _related_function alternate _list yes _enumeration_range 0.0: _definition ; The number of significantly intense reflections (see _reflns_threshold_expression) measured for this resolution shell. ; data_reflns_shell_number_measured_obs _name '_reflns_shell_number_measured_obs' _category reflns_shell _type numb _related_item '_reflns_shell_number_measured_gt' _related_function replace _list yes _enumeration_range 0.0: _definition ; The number of reflections classified as 'observed' (see _reflns_observed_criterion) measured for this resolution shell. ; data_reflns_shell_number_possible _name '_reflns_shell_number_possible' _category reflns_shell _type numb _list yes _enumeration_range 0: _definition ; The number of unique reflections it is possible to measure in this reflection shell. ; data_reflns_shell_number_unique_all _name '_reflns_shell_number_unique_all' _category reflns_shell _type numb _list yes _enumeration_range 0: _definition ; The total number of measured reflections resulting from merging measured symmetry-equivalent reflections for this resolution shell. ; data_reflns_shell_number_unique_gt _name '_reflns_shell_number_unique_gt' _category reflns_shell _type numb _related_item '_reflns_shell_number_unique_obs' _related_function alternate _list yes _enumeration_range 0: _definition ; The total number of significantly intense reflections (see _reflns_threshold_expression) resulting from merging measured symmetry-equivalent reflections for this resolution shell. ; data_reflns_shell_number_unique_obs _name '_reflns_shell_number_unique_obs' _category reflns_shell _type numb _related_item '_reflns_shell_number_unique_gt' _related_function replace _list yes _enumeration_range 0: _definition ; The total number of reflections classified as 'observed' (see _reflns_observed_criterion) resulting from merging measured symmetry-equivalent reflections for this resolution shell. ; data_reflns_shell_percent_possible_all _name '_reflns_shell_percent_possible_all' _category reflns_shell _type numb _list yes _enumeration_range 0.0:100.0 _definition ; The percentage of geometrically possible reflections represented by all reflections measured for this resolution shell. ; data_reflns_shell_percent_possible_gt _name '_reflns_shell_percent_possible_gt' _category reflns_shell _type numb _related_item '_reflns_shell_percent_possible_obs' _related_function alternate _list yes _enumeration_range 0.0:100.0 _definition ; The percentage of geometrically possible reflections represented by significantly intense reflections (see _reflns_threshold_expression) measured for this resolution shell. ; data_reflns_shell_percent_possible_obs _name '_reflns_shell_percent_possible_obs' _category reflns_shell _type numb _related_item '_reflns_shell_percent_possible_gt' _related_function replace _list yes _enumeration_range 0.0:100.0 _definition ; The percentage of geometrically possible reflections represented by reflections classified as 'observed' (see _reflns_observed_criterion) measured for this resolution shell. ; data_reflns_shell_Rmerge_F_all _name '_reflns_shell_Rmerge_F_all' _category reflns_shell _type numb _list yes _enumeration_range 0.0: _definition ; The value of Rmerge(F) for all reflections in a given shell. sum~i~ ( sum~j~ | F~j~ - | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ ) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; data_reflns_shell_Rmerge_F_gt _name '_reflns_shell_Rmerge_F_gt' _category reflns_shell _type numb _related_item '_reflns_shell_Rmerge_F_obs' _related_function alternate _list yes _enumeration_range 0.0: _definition ; The value of Rmerge(F) for significantly intense reflections (see _reflns_threshold_expression) in a given shell. sum~i~ ( sum~j~ | F~j~ - | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ ) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; data_reflns_shell_Rmerge_F_obs _name '_reflns_shell_Rmerge_F_obs' _category reflns_shell _type numb _related_item '_reflns_shell_Rmerge_F_gt' _related_function replace _list yes _enumeration_range 0.0: _definition ; The value of Rmerge(F) for reflections classified as 'observed' (see _reflns_observed_criterion) in a given shell. sum~i~ ( sum~j~ | F~j~ - | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ ) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; data_reflns_shell_Rmerge_I_all _name '_reflns_shell_Rmerge_I_all' _category reflns_shell _type numb _list yes _enumeration_range 0.0: _definition ; The value of Rmerge(I) for all reflections in a given shell. sum~i~ ( sum~j~ | I~j~ - | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; data_reflns_shell_Rmerge_I_gt _name '_reflns_shell_Rmerge_I_gt' _category reflns_shell _type numb _related_item '_reflns_shell_Rmerge_I_obs' _related_function alternate _list yes _enumeration_range 0.0: _definition ; The value of Rmerge(I) for significantly intense reflections (see _reflns_threshold_expression) in a given shell. sum~i~ ( sum~j~ | I~j~ - | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; data_reflns_shell_Rmerge_I_obs _name '_reflns_shell_Rmerge_I_obs' _category reflns_shell _type numb _related_item '_reflns_shell_Rmerge_I_gt' _related_function replace _list yes _enumeration_range 0.0: _definition ; The value of Rmerge(I) for reflections classified as 'observed' (see _reflns_observed_criterion) in a given shell. sum~i~ ( sum~j~ | I~j~ - | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; ################# ## SPACE_GROUP ## ################# data_space_group_[] _name '_space_group_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _space_group_id 1 _space_group_name_H-M_alt 'C 2/c' _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_crystal_system monoclinic ; ; Example 1 - the monoclinic space group No. 15 with unique axis b. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Contains all the data items that refer to the space group as a whole, such as its name or crystal system. They may be looped, for example, in a list of space groups and their properties. Only a subset of the SPACE_GROUP category items appear in the core dictionary. The remainder are found in the symmetry CIF dictionary. Space-group types are identified by their number as given in International Tables for Crystallography Vol. A. Specific settings of the space groups can be identified either by their Hall symbol or by specifying their symmetry operations. The commonly used Hermann-Mauguin symbol determines the space-group type uniquely but several different Hermann-Mauguin symbols may refer to the same space-group type. A Hermann-Mauguin symbol contains information on the choice of the basis, but not on the choice of origin. Different formats for the Hermann-Mauguin symbol are found in the symmetry CIF dictionary. ; data_space_group_crystal_system _name '_space_group_crystal_system' _category space_group _type char _list both _list_reference '_space_group_id' _related_item '_symmetry_cell_setting' _related_function alternate loop_ _enumeration triclinic monoclinic orthorhombic tetragonal trigonal hexagonal cubic _definition ; The name of the system of geometric crystal classes of space groups (crystal system) to which the space group belongs. Note that rhombohedral space groups belong to the trigonal system. ; data_space_group_id _name '_space_group_id' _category space_group _type char _list yes _list_mandatory yes _list_link_child '_space_group_symop_sg_id' _definition ; This is an identifier needed if _space_group_ items are looped. ; data_space_group_IT_number _name '_space_group_IT_number' _category space_group _type numb _list both _list_reference '_space_group_id' _related_item '_symmetry_Int_Tables_number' _related_function alternate _enumeration_range 1:230 _definition ; The number as assigned in International Tables for Crystallography Vol. A, specifying the proper affine class (i.e. the orientation-preserving affine class) of space groups (crystallographic space-group type) to which the space group belongs. This number defines the space-group type but not the coordinate system in which it is expressed. ; data_space_group_name_Hall _name '_space_group_name_Hall' _category space_group _type char _list both _list_reference '_space_group_id' _related_item '_symmetry_space_group_name_Hall' _related_function alternate loop_ _example _example_detail 'P 2c -2ac' 'equivalent to Pca21' '-I 4bd 2ab 3' 'equivalent to Ia-3d' _definition ; Space-group symbol defined by Hall. Each component of the space-group name is separated by a space or an underscore. The use of a space is strongly recommended. The underscore is only retained because it was used in older files. It should not be used in new CIFs. _space_group_name_Hall uniquely defines the space group and its reference to a particular coordinate system. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum (1981), A37, 921. [See also International Tables for Crystallography, Vol. B (2001), Chapter 1.4, Appendix 1.4.2] ; data_space_group_name_H-M_alt _name '_space_group_name_H-M_alt' _category space_group _type char _list both _list_reference '_space_group_id' _related_item '_symmetry_space_group_name_H-M' _related_function alternate loop_ _example _example_detail ; loop_ _space_group_id _space_group_name_H-M_alt 1 'C m c m' 2 'C 2/c 2/m 21/m' 3 'A m a m' ; 'three examples for space group No. 63' _definition ; _space_group_name_H-M_alt allows any Hermann-Mauguin symbol to be given. The way in which this item is used is determined by the user and in general is not intended to be interpreted by computer. It may, for example, be used to give one of the extended Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting. Each component of the space-group name is separated by a space or an underscore. The use of a space is strongly recommended. The underscore is only retained because it was used in older files. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space- group type uniquely but a given space-group type may be described by more than one Hermann-Mauguin symbol. The space- group type is best described using _space_group_IT_number. The Hermann-Mauguin symbol may contain information on the choice of basis, but not on the choice of origin. To define the setting uniquely, use _space_group_name_Hall or list the symmetry operations. ; ####################### ## SPACE_GROUP_SYMOP ## ####################### data_space_group_symop_[] _name '_space_group_symop_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 -x,1/2+y,1/2-z 4 x,1/2-y,1/2+z ; ; Example 1 - the symmetry operations for the space group P21/c. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Contains information about the symmetry operations of the space group. ; data_space_group_symop_id _name '_space_group_symop_id' _type char _category space_group_symop _list yes _list_mandatory yes _related_item '_symmetry_equiv_pos_site_id' _related_function alternate _definition ; An arbitrary identifier that uniquely labels each symmetry operation in the list. ; data_space_group_symop_operation_xyz _name '_space_group_symop_operation_xyz' _category space_group_symop _type char _list both _list_reference '_space_group_symop_id' _enumeration_default 'x,y,z' _related_item '_symmetry_equiv_pos_as_xyz' _related_function alternate loop_ _example _example_detail 'x,1/2-y,1/2+z' ; glide reflection through the plane (x,1/4,z), with glide vector (1/2)c ; _definition ; A parsable string giving one of the symmetry operations of the space group in algebraic form. If W is a matrix representation of the rotational part of the symmetry operation defined by the positions and signs of x, y and z, and w is a column of translations defined by fractions, an equivalent position X' is generated from a given position X by the equation X' = WX + w (Note: X is used to represent bold_italics_x in International Tables for Crystallography Vol. A, Part 5) When a list of symmetry operations is given, it must contain a complete set of coordinate representatives which generates all the operations of the space group by the addition of all primitive translations of the space group. Such representatives are to be found as the coordinates of the general-equivalent position in International Tables for Crystallography Vol. A (2002), to which it is necessary to add any centring translations shown above the general-equivalent position. That is to say, it is necessary to list explicitly all the symmetry operations required to generate all the atoms in the unit cell defined by the setting used. ; data_space_group_symop_sg_id _name '_space_group_symop_sg_id' _category space_group_symop _type numb _list both _list_mandatory no _list_reference '_space_group_symop_id' _list_link_parent '_space_group_id' _definition ; This must match a particular value of _space_group_id, allowing the symmetry operation to be identified with a particular space group. ; ############## ## SYMMETRY ## ############## data_symmetry_[] _name '_symmetry_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the SYMMETRY category record details about the space-group symmetry. ; data_symmetry_cell_setting _name '_symmetry_cell_setting' _category symmetry _type char loop_ _enumeration triclinic monoclinic orthorhombic tetragonal rhombohedral trigonal hexagonal cubic _related_item '_space_group_crystal_system' _related_function replace _definition ; The cell settings for this space-group symmetry. ; data_symmetry_Int_Tables_number _name '_symmetry_Int_Tables_number' _category symmetry _type numb _enumeration_range 1:230 _related_item '_space_group_IT_number' _related_function replace _definition ; Space-group number from International Tables for Crystallography Vol. A (2002). ; data_symmetry_space_group_name_Hall _name '_symmetry_space_group_name_Hall' _category symmetry _type char _related_item '_space_group_name_Hall' _related_function replace loop_ _example '-P 2ac 2n' '-R 3 2"' 'P 61 2 2 (0 0 -1)' _definition ; Space-group symbol as described by Hall. This symbol gives the space-group setting explicitly. Leave spaces between the separate components of the symbol. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum (1981), A37, 921. ; data_symmetry_space_group_name_H-M _name '_symmetry_space_group_name_H-M' _category symmetry _type char _related_item '_space_group_name_H-M_alt' _related_function replace loop_ _example 'P 1 21/m 1' 'P 2/n 2/n 2/n (origin at -1)' 'R -3 2/m' _definition ; Hermann-Mauguin space-group symbol. Note that the Hermann-Mauguin symbol does not necessarily contain complete information about the symmetry and the space-group origin. If used, always supply the FULL symbol from International Tables for Crystallography Vol. A (2002) and indicate the origin and the setting if it is not implicit. If there is any doubt that the equivalent positions can be uniquely deduced from this symbol, specify the _symmetry_equiv_pos_as_xyz or *_Hall data items as well. Leave spaces between symbols referring to different axes. ; #################### ## SYMMETRY_EQUIV ## #################### data_symmetry_equiv_[] _name '_symmetry_equiv_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z ; ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. Formally, the value of _symmetry_equiv_pos_site_id can be any unique character string; it is recommended that it be assigned the sequence number of the list of equivalent positions for compatibility with older files in which it did not appear. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the SYMMETRY_EQUIV category list the symmetry-equivalent positions for the space group. ; data_symmetry_equiv_pos_as_xyz _name '_symmetry_equiv_pos_as_xyz' _category symmetry_equiv _type char _list both _example -y+x,-y,1/3+z _related_item '_space_group_symop_operation_xyz' _related_function replace _definition ; Symmetry-equivalent position in the 'xyz' representation. Except for the space group P1, these data will be repeated in a loop. The format of the data item is as per International Tables for Crystallography Vol. A. (2002). All equivalent positions should be entered, including those for lattice centring and a centre of symmetry, if present. ; data_symmetry_equiv_pos_site_id _name '_symmetry_equiv_pos_site_id' _category symmetry_equiv _type numb _list yes _list_reference '_symmetry_equiv_pos_as_xyz' _related_item '_space_group_symop_id' _related_function replace _definition ; A code identifying each entry in the _symmetry_equiv_pos_as_xyz list. It is normally the sequence number of the entry in that list, and should be identified with the code 'n' in _geom_*_symmetry_ codes of the form 'n_klm'. ; ################### ## VALENCE_PARAM ## ################### data_valence_param_[] _name '_valence_param_[]' _category category_overview _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _valence_param_id _valence_param_atom_1 _valence_param_atom_1_valence _valence_param_atom_2 _valence_param_atom_2_valence _valence_param_Ro _valence_param_B _valence_param_ref_id _valence_param_details 1 Cu 2 O -2 1.679 0.37 a . 2 Cu 2 O -2 1.649 0.37 j . 3 Cu 2 N -3 1.64 0.37 m '2-coordinate N' 4 Cu 2 N -3 1.76 0.37 m '3-coordinate N' loop_ _valence_ref_id _valence_ref_reference a 'Brown & Altermatt (1985), Acta Cryst. B41, 244-247' j 'Liu & Thorp (1993), Inorg. Chem. 32, 4102-4205' m 'See, Krause & Strub (1998), Inorg. Chem. 37, 5369-5375' ; ; Example 1 - a bond-valence parameter list with accompanying references. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the VALENCE_PARAM category define the parameters used for calculating bond valences from bond lengths. In addition to the parameters, a pointer is given to the reference (in VALENCE_REF) from which the bond-valence parameters were taken. ; data_valence_param_atom_1 _name '_valence_param_atom_1' _category valence_param _type char _list yes _list_reference '_valence_param_id' _definition ; The element symbol of the first atom forming the bond whose bond-valence parameters are given in this category. ; data_valence_param_atom_1_valence _name '_valence_param_atom_1_valence' _category valence_param _type numb _list yes _list_reference '_valence_param_id' _definition ; The valence (formal charge) of the first atom whose bond-valence parameters are given in this category. ; data_valence_param_atom_2 _name '_valence_param_atom_2' _category valence_param _type char _list yes _list_reference '_valence_param_id' _definition ; The element symbol of the second atom forming the bond whose bond-valence parameters are given in this category. ; data_valence_param_atom_2_valence _name '_valence_param_atom_2_valence' _category valence_param _type numb _list yes _list_reference '_valence_param_id' _definition ; The valence (formal charge) of the second atom whose bond-valence parameters are given in this category. ; data_valence_param_B _name '_valence_param_B' _category valence_param _type numb _list yes _list_reference '_valence_param_id' _units A _units_detail Angstrom _definition ; The bond-valence parameter B used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R. ; data_valence_param_details _name '_valence_param_details' _category valence_param _type char _list yes _list_reference '_valence_param_id' _definition ; Details of or comments on the bond-valence parameters. ; data_valence_param_id _name '_valence_param_id' _category valence_param _type char _list yes _definition ; An identifier for the valence parameters of a bond between the given atoms. ; data_valence_param_ref_id _name '_valence_param_ref_id' _category valence_param _type char _list yes _list_reference '_valence_param_id' _list_link_parent '_valence_ref_id' _definition ; An identifier which links to the reference to the source from which the bond-valence parameters are taken. A child of _valence_ref_id, which it must match. ; data_valence_param_Ro _name '_valence_param_Ro' _category valence_param _type numb _list yes _list_reference '_valence_param_id' _units A _units_detail Angstrom _definition ; The bond-valence parameter Ro used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R. ; ################# ## VALENCE_REF ## ################# data_valence_ref_[] _name '_valence_ref_[]' _category category_overview _type null _definition ; Data items in the VALENCE_REF category list the references from which the bond-valence parameters have been taken. ; data_valence_ref_id _name '_valence_ref_id' _category valence_ref _type char _list yes _list_reference '_valence_ref_id' _list_link_child '_valence_param_ref_id' _definition ; An identifier for items in this category. Parent of _valence_param_ref_id, which must have the same value. ; data_valence_ref_reference _name '_valence_ref_reference' _type char _category valence_ref _list yes _list_reference '_valence_ref_id' _definition ; Literature reference from which the valence parameters identified by _valence_param_id were taken. ; #-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof pycifrw-4.4.6/dictionaries/cif_core_ddlm.dic000066400000000000000000030367411452033532300211350ustar00rootroot00000000000000#\#CIF_2.0 ########################################################################## # # # CIF CORE DICTIONARY # # # ########################################################################## data_CIF_CORE _dictionary.title CIF_CORE _dictionary.class Instance _dictionary.version 3.0.06 _dictionary.date 2016-09-13 _dictionary.uri www.iucr.org/cif/dic/cif_core.dic _dictionary.ddl_conformance 3.11.04 _dictionary.namespace CifCore _description.text ; The CIF_CORE dictionary records all the CORE data items defined and used with in the Crystallographic Information Framework (CIF). ; save_CIF_CORE _definition.id CIF_CORE _definition.scope Category _definition.class Head _definition.update 2014-06-18 _description.text ; The CIF_CORE group contains the definitions of data items that are common to all domains of crystallographic studies. ; _name.category_id CIF_DIC _name.object_id CIF_CORE save_ save_DIFFRACTION _definition.id DIFFRACTION _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The DICTIONARY group encompassing the CORE DIFFRACTION data items defined and used with in the Crystallographic Information Framework (CIF). ; _name.category_id CIF_CORE _name.object_id DIFFRACTION save_ save_DIFFRN _definition.id DIFFRN _definition.scope Category _definition.class Set _definition.update 2012-12-13 _description.text ; The CATEGORY of data items used to describe the diffraction experiment. ; _name.category_id DIFFRACTION _name.object_id DIFFRN save_ save__diffrn.ambient_environment _definition.id '_diffrn.ambient_environment' loop_ _alias.definition_id '_diffrn.ambient_environment' '_diffrn_ambient_environment' _definition.update 2012-11-26 _description.text ; The gas or liquid environment of the crystal sample, if not air. ; _name.category_id diffrn _name.object_id ambient_environment _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case He vacuum 'mother liquor' save_ save__diffrn.ambient_pressure _definition.id '_diffrn.ambient_pressure' loop_ _alias.definition_id '_diffrn.ambient_pressure' '_diffrn_ambient_pressure' _definition.update 2012-11-26 _description.text ; Mean hydrostatic pressure at which intensities were measured. ; _name.category_id diffrn _name.object_id ambient_pressure _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilopascals save_ save__diffrn.ambient_pressure_gt _definition.id '_diffrn.ambient_pressure_gt' loop_ _alias.definition_id '_diffrn.ambient_pressure_gt' '_diffrn_ambient_pressure_gt' _definition.update 2012-12-13 _description.text ; Mean hydrostatic pressure above which intensities were measured. These items allow for a pressure range to be given. _diffrn.ambient_pressure should be used in preference to this item when possible. ; _name.category_id diffrn _name.object_id ambient_pressure_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilopascals save_ save__diffrn.ambient_pressure_lt _definition.id '_diffrn.ambient_pressure_lt' loop_ _alias.definition_id '_diffrn.ambient_pressure_lt' '_diffrn_ambient_pressure_lt' _definition.update 2012-12-13 _description.text ; Mean hydrostatic pressure below which intensities were measured. These items allow for a pressure range to be given. _diffrn.ambient_pressure should be used in preference to this item when possible. ; _name.category_id diffrn _name.object_id ambient_pressure_lt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilopascals save_ save__diffrn.ambient_pressure_su _definition.id '_diffrn.ambient_pressure_su' loop_ _alias.definition_id '_diffrn.ambient_pressure_su' '_diffrn_ambient_pressure_su' '_diffrn.ambient_pressure_esd' _definition.update 2012-11-26 _description.text ; Standard Uncertainty of the Mean hydrostatic pressure at which intensities were measured. ; _name.category_id diffrn _name.object_id ambient_pressure_su _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilopascals save_ save__diffrn.ambient_temperature _definition.id '_diffrn.ambient_temperature' loop_ _alias.definition_id '_diffrn.ambient_temperature' '_diffrn_ambient_temperature' '_diffrn_ambient_temp' '_diffrn.ambient_temp' _definition.update 2012-11-26 _description.text ; Mean temperature at which intensities were measured. ; _name.category_id diffrn _name.object_id ambient_temperature _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__diffrn.ambient_temperature_details _definition.id '_diffrn.ambient_temperature_details' loop_ _alias.definition_id '_diffrn.ambient_temperature_details' '_diffrn_ambient_temp_details' '_diffrn.ambient_temp_details' _definition.update 2014-06-12 _description.text ; A description of special aspects of temperature control during data collection. ; _name.category_id diffrn _name.object_id ambient_temperature_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__diffrn.ambient_temperature_gt _definition.id '_diffrn.ambient_temperature_gt' loop_ _alias.definition_id '_diffrn.ambient_temperature_gt' '_diffrn_ambient_temp_gt' '_diffrn_ambient_temperature_gt' '_diffrn.ambient_temp_gt' _definition.update 2012-12-13 _description.text ; Mean temperature above which intensities were measured. These items allow for a temperature range to be given. _diffrn.ambient_temperature should be used in preference to this item when possible. ; _name.category_id diffrn _name.object_id ambient_temperature_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__diffrn.ambient_temperature_lt _definition.id '_diffrn.ambient_temperature_lt' loop_ _alias.definition_id '_diffrn.ambient_temperature_lt' '_diffrn_ambient_temp_lt' '_diffrn_ambient_temperature_lt' '_diffrn.ambient_temp_lt' _definition.update 2012-12-13 _description.text ; Mean temperature below which intensities were measured. These items allow for a temperature range to be given. _diffrn.ambient_temperature should be used in preference to this item when possible. ; _name.category_id diffrn _name.object_id ambient_temperature_lt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__diffrn.ambient_temperature_su _definition.id '_diffrn.ambient_temperature_su' loop_ _alias.definition_id '_diffrn.ambient_temperature_su' '_diffrn_ambient_temperature_su' '_diffrn_ambient_temp_su' '_diffrn.ambient_temp_esd' _definition.update 2012-11-26 _description.text ; Standard Uncertainty of the mean temperature at which intensities were measured. ; _name.category_id diffrn _name.object_id ambient_temperature_su _name.linked_item_id '_diffrn.ambient_temperature' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__diffrn.crystal_support _definition.id '_diffrn.crystal_support' loop_ _alias.definition_id '_diffrn.crystal_support' _definition.update 2014-06-12 _description.text ; The physical device used to support the crystal during data collection. ; _name.category_id diffrn _name.object_id crystal_support _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'glass capillary' 'quartz capillary' fiber 'metal loop' save_ save__diffrn.crystal_treatment _definition.id '_diffrn.crystal_treatment' loop_ _alias.definition_id '_diffrn.crystal_treatment' '_diffrn_crystal_treatment' _definition.update 2012-11-26 _description.text ; Remarks about how the crystal was treated prior to intensity measurement. Particularly relevant when intensities were measured at low temperature. ; _name.category_id diffrn _name.object_id crystal_treatment _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'equilibrated in hutch for 24 hours' 'flash frozen in liquid nitrogen' 'slow cooled with direct air stream' save_ save__diffrn.measured_fraction_theta_full _definition.id '_diffrn.measured_fraction_theta_full' loop_ _alias.definition_id '_diffrn.measured_fraction_theta_full' '_diffrn_measured_fraction_theta_full' _definition.update 2013-01-20 _description.text ; Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns.theta_full. ; _name.category_id diffrn _name.object_id measured_fraction_theta_full _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save__diffrn.measured_fraction_theta_max _definition.id '_diffrn.measured_fraction_theta_max' loop_ _alias.definition_id '_diffrn.measured_fraction_theta_max' '_diffrn_measured_fraction_theta_max' _definition.update 2013-01-20 _description.text ; Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns.theta_max. ; _name.category_id diffrn _name.object_id measured_fraction_theta_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save__diffrn.special_details _definition.id '_diffrn.special_details' loop_ _alias.definition_id '_diffrn.special_details' '_diffrn_special_details' '_diffrn.details' _definition.update 2012-11-26 _description.text ; Special details of the diffraction measurement process. Should include information about source instability, crystal motion, degradation, etc. ; _name.category_id diffrn _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case ; The results may not be entirely reliable as the measurement was made during a heat wave when the air-conditioning had failed. ; save_ save__diffrn.symmetry_description _definition.id '_diffrn.symmetry_description' loop_ _alias.definition_id '_diffrn.symmetry_description' '_diffrn_symmetry_description' _definition.update 2012-11-26 _description.text ; Recorded diffraction point symmetry, systematic absences and possible space group(s) or superspace group(s) compatible with these. ; _name.category_id diffrn _name.object_id symmetry_description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_DIFFRN_ATTENUATOR _definition.id DIFFRN_ATTENUATOR _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which specify the attenuators used in the diffraction source. ; _name.category_id DIFFRN _name.object_id DIFFRN_ATTENUATOR _category.key_id '_diffrn_attenuator.code' loop_ _category_key.name '_diffrn_attenuator.code' save_ save__diffrn_attenuator.code _definition.id '_diffrn_attenuator.code' loop_ _alias.definition_id '_diffrn_attenuator.code' '_diffrn_attenuator_code' _definition.update 2012-11-26 _description.text ; Code identifying a particular attenuator setting; referenced by the _diffrn_refln.attenuator_code which is stored with the intensities. ; _name.category_id diffrn_attenuator _name.object_id code _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__diffrn_attenuator.material _definition.id '_diffrn_attenuator.material' loop_ _alias.definition_id '_diffrn_attenuator.material' '_diffrn_attenuator_material' _definition.update 2012-11-26 _description.text ; Description of the material from which the attenuator is made. ; _name.category_id diffrn_attenuator _name.object_id material _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__diffrn_attenuator.scale _definition.id '_diffrn_attenuator.scale' loop_ _alias.definition_id '_diffrn_attenuator.scale' '_diffrn_attenuator_scale' _definition.update 2012-11-26 _description.text ; The scale factor applied to a measured intensity if it is reduced by an attenuator identified by _diffrn_attenuator.code. ; _name.category_id diffrn_attenuator _name.object_id scale _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 1.0: _units.code none save_ save_DIFFRN_DETECTOR _definition.id DIFFRN_DETECTOR _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items which specify the detectors used in the in the measurement of diffraction intensities. ; _name.category_id DIFFRN _name.object_id DIFFRN_DETECTOR save_ save__diffrn_detector.area_resol_mean _definition.id '_diffrn_detector.area_resol_mean' loop_ _alias.definition_id '_diffrn_detector.area_resol_mean' '_diffrn_detector_area_resol_mean' _definition.update 2012-11-26 _description.text ; The resolution limit of an area diffraction radiation detector. ; _name.category_id diffrn_detector _name.object_id area_resol_mean _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code pixels_per_millimetre save_ save__diffrn_detector.description _definition.id '_diffrn_detector.description' loop_ _alias.definition_id '_diffrn_detector.description' '_diffrn_radiation_detector' '_diffrn_detector' '_diffrn_detector.detector' _definition.update 2012-11-26 _description.text ; Description of the type of diffraction radiation detector. ; _name.category_id diffrn_detector _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'photographic film' 'scintillation counter' 'CCD plate' 'BF~3~ counter' save_ save__diffrn_detector.details _definition.id '_diffrn_detector.details' loop_ _alias.definition_id '_diffrn_detector.details' '_diffrn_detector_details' _definition.update 2012-11-26 _description.text ; Description of special aspects of the radiation detector. ; _name.category_id diffrn_detector _name.object_id details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__diffrn_detector.dtime _definition.id '_diffrn_detector.dtime' loop_ _alias.definition_id '_diffrn_detector.dtime' '_diffrn_detector_dtime' '_diffrn_radiation.detector_dtime' '_diffrn_radiation_detector_dtime' _definition.update 2012-11-26 _description.text ; The maximum time between two detector signals that cannot be resolved. ; _name.category_id diffrn_detector _name.object_id dtime _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code microseconds save_ save__diffrn_detector.make _definition.id '_diffrn_detector.make' loop_ _alias.definition_id '_diffrn_detector.make' '_diffrn_detector_type' '_diffrn_detector.type' _definition.update 2012-11-26 _description.text ; The make, model or name of the diffraction radiation detector. ; _name.category_id diffrn_detector _name.object_id make _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_DIFFRN_MEASUREMENT _definition.id DIFFRN_MEASUREMENT _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items which specify the details of the diffraction measurement. ; _name.category_id DIFFRN _name.object_id DIFFRN_MEASUREMENT save_ save__diffrn_measurement.details _definition.id '_diffrn_measurement.details' loop_ _alias.definition_id '_diffrn_measurement.details' '_diffrn_measurement_details' '_diffrn.measurement_details' _definition.update 2012-11-26 _description.text ; Description of special aspects of the diffraction measurement. ; _name.category_id diffrn_measurement _name.object_id details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case '440 frames of 0.25\%' save_ save__diffrn_measurement.device_class _definition.id '_diffrn_measurement.device_class' loop_ _alias.definition_id '_diffrn_measurement.device_class' '_diffrn_measurement_device' '_diffrn.measurement_device_class' '_diffrn_measurement.device' _definition.update 2012-11-26 _description.text ; Type of goniometer device used to mount and orient the specimen. ; _name.category_id diffrn_measurement _name.object_id device_class _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'three-circle diffractometer' 'four-circle diffractometer' '\k-geometry diffractometer' 'oscillation camera' 'precession camera' save_ save__diffrn_measurement.device_details _definition.id '_diffrn_measurement.device_details' loop_ _alias.definition_id '_diffrn_measurement.device_details' '_diffrn_measurement_device_details' '_diffrn.measurement_device_details' _definition.update 2012-11-26 _description.text ; Details of the goniometer device used in the diffraction experiment. ; _name.category_id diffrn_measurement _name.object_id device_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'commercial goniometer modified locally to allow for 90\% \t arc' save_ save__diffrn_measurement.device_make _definition.id '_diffrn_measurement.device_make' loop_ _alias.definition_id '_diffrn_measurement.device_make' '_diffrn_measurement_device_type' '_diffrn.measurement_device_make' '_diffrn_measurement.device_type' _definition.update 2013-03-07 _description.text ; The make, model or name of the goniometer device used. ; _name.category_id diffrn_measurement _name.object_id device_make _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Supper model q' 'Huber model r' 'Enraf-Nonius model s' home-made save_ save__diffrn_measurement.method _definition.id '_diffrn_measurement.method' loop_ _alias.definition_id '_diffrn_measurement.method' '_diffrn_measurement_method' '_diffrn.measurement_method' _definition.update 2012-11-26 _description.text ; Description of scan method used to measure diffraction intensities. ; _name.category_id diffrn_measurement _name.object_id method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'profile data from \q/2\q scans' save_ save__diffrn_measurement.specimen_support _definition.id '_diffrn_measurement.specimen_support' loop_ _alias.definition_id '_diffrn_measurement.specimen_support' '_diffrn_measurement_specimen_support' '_diffrn.measurement_specimen_support' _definition.update 2013-01-23 _description.text ; Mounting method for the crystal specimum during data collection. ; _name.category_id diffrn_measurement _name.object_id specimen_support _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'glass capillary' 'quartz capillary' fiber 'metal loop' save_ save_DIFFRN_ORIENT _definition.id DIFFRN_ORIENT _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items which specify the orientation of the crystal axes to the diffractometer goniometer. ; _name.category_id DIFFRN _name.object_id DIFFRN_ORIENT save_ save_DIFFRN_ORIENT_MATRIX _definition.id DIFFRN_ORIENT_MATRIX _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items which specify the matrix specifying the orientation of the crystal axes to the diffractometer goniometer. ; _name.category_id DIFFRN_ORIENT _name.object_id DIFFRN_ORIENT_MATRIX save_ save__diffrn_orient_matrix.type _definition.id '_diffrn_orient_matrix.type' loop_ _alias.definition_id '_diffrn_orient_matrix.type' '_diffrn_orient_matrix_type' _definition.update 2012-11-26 _description.text ; Description of orientation matrix and how it should be applied to define the orientation of the crystal with respect to the diffractometer axes. ; _name.category_id diffrn_orient_matrix _name.object_id type _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__diffrn_orient_matrix.UB_11 _definition.id '_diffrn_orient_matrix.UB_11' loop_ _alias.definition_id '_diffrn_orient_matrix.UB_11' '_diffrn_orient_matrix_UB_11' '_diffrn_orient_matrix.UB[1][1]' _import.get [{'save':orient_matrix 'file':templ_attr.cif}] _name.category_id diffrn_orient_matrix _name.object_id UB_11 save_ save__diffrn_orient_matrix.UB_12 _definition.id '_diffrn_orient_matrix.UB_12' loop_ _alias.definition_id '_diffrn_orient_matrix.UB_12' '_diffrn_orient_matrix_UB_12' '_diffrn_orient_matrix.UB[1][2]' _import.get [{'save':orient_matrix 'file':templ_attr.cif}] _name.category_id diffrn_orient_matrix _name.object_id UB_12 save_ save__diffrn_orient_matrix.UB_13 _definition.id '_diffrn_orient_matrix.UB_13' loop_ _alias.definition_id '_diffrn_orient_matrix.UB_13' '_diffrn_orient_matrix_UB_13' '_diffrn_orient_matrix.UB[1][3]' _import.get [{'save':orient_matrix 'file':templ_attr.cif}] _name.category_id diffrn_orient_matrix _name.object_id UB_13 save_ save__diffrn_orient_matrix.UB_21 _definition.id '_diffrn_orient_matrix.UB_21' loop_ _alias.definition_id '_diffrn_orient_matrix.UB_21' '_diffrn_orient_matrix_UB_21' '_diffrn_orient_matrix.UB[2][1]' _import.get [{'save':orient_matrix 'file':templ_attr.cif}] _name.category_id diffrn_orient_matrix _name.object_id UB_21 save_ save__diffrn_orient_matrix.UB_22 _definition.id '_diffrn_orient_matrix.UB_22' loop_ _alias.definition_id '_diffrn_orient_matrix.UB_22' '_diffrn_orient_matrix_UB_22' '_diffrn_orient_matrix.UB[2][2]' _import.get [{'save':orient_matrix 'file':templ_attr.cif}] _name.category_id diffrn_orient_matrix _name.object_id UB_22 save_ save__diffrn_orient_matrix.UB_23 _definition.id '_diffrn_orient_matrix.UB_23' loop_ _alias.definition_id '_diffrn_orient_matrix.UB_23' '_diffrn_orient_matrix_UB_23' '_diffrn_orient_matrix.UB[2][3]' _import.get [{'save':orient_matrix 'file':templ_attr.cif}] _name.category_id diffrn_orient_matrix _name.object_id UB_23 save_ save__diffrn_orient_matrix.UB_31 _definition.id '_diffrn_orient_matrix.UB_31' loop_ _alias.definition_id '_diffrn_orient_matrix.UB_31' '_diffrn_orient_matrix_UB_31' '_diffrn_orient_matrix.UB[3][1]' _import.get [{'save':orient_matrix 'file':templ_attr.cif}] _name.category_id diffrn_orient_matrix _name.object_id UB_31 save_ save__diffrn_orient_matrix.UB_32 _definition.id '_diffrn_orient_matrix.UB_32' loop_ _alias.definition_id '_diffrn_orient_matrix.UB_32' '_diffrn_orient_matrix_UB_32' '_diffrn_orient_matrix.UB[3][2]' _import.get [{'save':orient_matrix 'file':templ_attr.cif}] _name.category_id diffrn_orient_matrix _name.object_id UB_32 save_ save__diffrn_orient_matrix.UB_33 _definition.id '_diffrn_orient_matrix.UB_33' loop_ _alias.definition_id '_diffrn_orient_matrix.UB_33' '_diffrn_orient_matrix_UB_33' '_diffrn_orient_matrix.UB[3][3]' _import.get [{'save':orient_matrix 'file':templ_attr.cif}] _name.category_id diffrn_orient_matrix _name.object_id UB_33 save_ save__diffrn_orient_matrix.UBIJ _definition.id '_diffrn_orient_matrix.UBIJ' loop_ _alias.definition_id '_diffrn_orient_matrix.UBIJ' _definition.update 2012-11-26 _description.text ; The 3x3 matrix specifying the orientation of the crystal with respect to the diffractometer axes. ; _name.category_id diffrn_orient_matrix _name.object_id UBIJ _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; With o as diffrn_orient_matrix _diffrn_orient_matrix.UBIJ = [[ o.ub_11, o.ub_12, o.ub_13 ], [ o.ub_21, o.ub_22, o.ub_23 ], [ o.ub_31, o.ub_32, o.ub_33 ]] ; save_ save_DIFFRN_ORIENT_REFLN _definition.id DIFFRN_ORIENT_REFLN _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which specify the reflections used to calculate the matrix which gives the orientation of the crystal axes to the diffractometer goniometer. ; _name.category_id DIFFRN_ORIENT _name.object_id DIFFRN_ORIENT_REFLN _category.key_id '_diffrn_orient_refln.hkl' loop_ _category_key.name '_diffrn_orient_refln.index_h' '_diffrn_orient_refln.index_k' '_diffrn_orient_refln.index_l' save_ save__diffrn_orient_refln.angle_chi _definition.id '_diffrn_orient_refln.angle_chi' loop_ _alias.definition_id '_diffrn_orient_refln.angle_chi' '_diffrn_orient_refln_angle_chi' _import.get [{'save':orient_angle 'file':templ_attr.cif}] _name.category_id diffrn_orient_refln _name.object_id angle_chi save_ save__diffrn_orient_refln.angle_kappa _definition.id '_diffrn_orient_refln.angle_kappa' loop_ _alias.definition_id '_diffrn_orient_refln.angle_kappa' '_diffrn_orient_refln_angle_kappa' _import.get [{'save':orient_angle 'file':templ_attr.cif}] _name.category_id diffrn_orient_refln _name.object_id angle_kappa save_ save__diffrn_orient_refln.angle_omega _definition.id '_diffrn_orient_refln.angle_omega' loop_ _alias.definition_id '_diffrn_orient_refln.angle_omega' '_diffrn_orient_refln_angle_omega' _import.get [{'save':orient_angle 'file':templ_attr.cif}] _name.category_id diffrn_orient_refln _name.object_id angle_omega save_ save__diffrn_orient_refln.angle_phi _definition.id '_diffrn_orient_refln.angle_phi' loop_ _alias.definition_id '_diffrn_orient_refln.angle_phi' '_diffrn_orient_refln_angle_phi' _import.get [{'save':orient_angle 'file':templ_attr.cif}] _name.category_id diffrn_orient_refln _name.object_id angle_phi save_ save__diffrn_orient_refln.angle_psi _definition.id '_diffrn_orient_refln.angle_psi' loop_ _alias.definition_id '_diffrn_orient_refln.angle_psi' '_diffrn_orient_refln_angle_psi' _import.get [{'save':orient_angle 'file':templ_attr.cif}] _name.category_id diffrn_orient_refln _name.object_id angle_psi save_ save__diffrn_orient_refln.angle_theta _definition.id '_diffrn_orient_refln.angle_theta' loop_ _alias.definition_id '_diffrn_orient_refln.angle_theta' '_diffrn_orient_refln_angle_theta' _import.get [{'save':orient_angle 'file':templ_attr.cif}] _name.category_id diffrn_orient_refln _name.object_id angle_theta save_ save__diffrn_orient_refln.hkl _definition.id '_diffrn_orient_refln.hkl' loop_ _alias.definition_id '_diffrn_orient_refln.hkl' _definition.update 2012-11-26 _description.text ; Miller indices of a reflection used to define the orientation matrix. ; _name.category_id diffrn_orient_refln _name.object_id hkl _type.purpose Number _type.source Derived _type.container Matrix _type.contents Integer _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With a as diffrn_orient_refln _diffrn_orient_refln.hkl = [a.index_h, a.index_k, a.index_l] ; save_ save__diffrn_orient_refln.index_h _definition.id '_diffrn_orient_refln.index_h' loop_ _alias.definition_id '_diffrn_orient_refln.index_h' '_diffrn_orient_refln_index_h' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id diffrn_orient_refln _name.object_id index_h save_ save__diffrn_orient_refln.index_k _definition.id '_diffrn_orient_refln.index_k' loop_ _alias.definition_id '_diffrn_orient_refln.index_k' '_diffrn_orient_refln_index_k' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id diffrn_orient_refln _name.object_id index_k save_ save__diffrn_orient_refln.index_l _definition.id '_diffrn_orient_refln.index_l' loop_ _alias.definition_id '_diffrn_orient_refln.index_l' '_diffrn_orient_refln_index_l' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id diffrn_orient_refln _name.object_id index_l save_ save_DIFFRN_RADIATION _definition.id DIFFRN_RADIATION _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items which specify the wavelength of the radiation used in measuring diffraction intensities. Items may be looped to identify and assign weights to distinct wavelength components from a polychromatic beam. ; _name.category_id DIFFRN _name.object_id DIFFRN_RADIATION save_ save__diffrn_radiation.collimation _definition.id '_diffrn_radiation.collimation' loop_ _alias.definition_id '_diffrn_radiation.collimation' '_diffrn_radiation_collimation' _definition.update 2012-11-26 _description.text ; Description of the collimation or focusing applied to the radiation. ; _name.category_id diffrn_radiation _name.object_id collimation _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case '0.3 mm double-pinhole' '0.5 mm' 'focusing mirrors' save_ save__diffrn_radiation.filter_edge _definition.id '_diffrn_radiation.filter_edge' loop_ _alias.definition_id '_diffrn_radiation.filter_edge' '_diffrn_radiation_filter_edge' _definition.update 2012-11-26 _description.text ; Absorption edge of the radiation filter used. ; _name.category_id diffrn_radiation _name.object_id filter_edge _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__diffrn_radiation.inhomogeneity _definition.id '_diffrn_radiation.inhomogeneity' loop_ _alias.definition_id '_diffrn_radiation.inhomogeneity' '_diffrn_radiation_inhomogeneity' _definition.update 2012-11-26 _description.text ; Half-width of the incident beam perpendicular to the diffraction plane. ; _name.category_id diffrn_radiation _name.object_id inhomogeneity _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save__diffrn_radiation.monochromator _definition.id '_diffrn_radiation.monochromator' loop_ _alias.definition_id '_diffrn_radiation.monochromator' '_diffrn_radiation_monochromator' _definition.update 2012-11-26 _description.text ; Description of the method used to obtain monochromatic radiation. If a monochromator crystal is used the material and the indices of the Bragg reflection are specified. ; _name.category_id diffrn_radiation _name.object_id monochromator _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Zr filter' 'Ge 220' none 'equatorial mounted graphite' save_ save__diffrn_radiation.polarisn_norm _definition.id '_diffrn_radiation.polarisn_norm' loop_ _alias.definition_id '_diffrn_radiation.polarisn_norm' '_diffrn_radiation_polarisn_norm' _definition.update 2012-11-26 _description.text ; The angle, as viewed from the specimen, between the perpendicular component of the polarisation and the diffraction plane. ; _name.category_id diffrn_radiation _name.object_id polarisn_norm _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range -180.0:180.0 _units.code degrees save_ save__diffrn_radiation.polarisn_ratio _definition.id '_diffrn_radiation.polarisn_ratio' loop_ _alias.definition_id '_diffrn_radiation.polarisn_ratio' '_diffrn_radiation_polarisn_ratio' _definition.update 2012-11-26 _description.text ; Polarisation ratio of the diffraction beam incident on the crystal. It is the ratio of the perpendicularly polarised to the parallel polarised component of the radiation. The perpendicular component forms an angle of _diffrn_radiation.polarisn_norm to the normal to the diffraction plane of the sample (i.e. the plane containing the incident and reflected beams). ; _name.category_id diffrn_radiation _name.object_id polarisn_ratio _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__diffrn_radiation.probe _definition.id '_diffrn_radiation.probe' loop_ _alias.definition_id '_diffrn_radiation.probe' '_diffrn_radiation_probe' _definition.update 2012-11-26 _description.text ; Enumerated code for the nature of radiation used (i.e. name of subatomic particle or region of the electromagnetic spectrum). ; _name.category_id diffrn_radiation _name.object_id probe _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state x-ray neutron electron gamma _enumeration.default x-ray save_ save__diffrn_radiation.type _definition.id '_diffrn_radiation.type' loop_ _alias.definition_id '_diffrn_radiation.type' '_diffrn_radiation_type' _definition.update 2013-03-23 _description.text ; Details of the radiation source or energy spectrum. ; _name.category_id diffrn_radiation _name.object_id type _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Mo K\a' 'Cu K\a' 'Cu K\a~1~' 'Cu K-L~2,3~' white-beam save_ save__diffrn_radiation.xray_symbol _definition.id '_diffrn_radiation.xray_symbol' loop_ _alias.definition_id '_diffrn_radiation.xray_symbol' '_diffrn_radiation_xray_symbol' _definition.update 2012-11-26 _description.text ; IUPAC symbol for the X-ray wavelength for probe radiation. ; _name.category_id diffrn_radiation _name.object_id xray_symbol _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail K-L~3~ 'K\a~1~ in older Siegbahn notation' K-L~2~ 'K\a~2~ in older Siegbahn notation' K-M~3~ 'K\b~1~ in older Siegbahn notation' 'K-L~2,3~' 'use where K-L~3~ and K-L~2~ are not resolved' _enumeration.default K-L~3~ save_ save_DIFFRN_RADIATION_WAVELENGTH _definition.id DIFFRN_RADIATION_WAVELENGTH _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which specify the wavelength of the radiation used in measuring diffraction intensities. Items may be looped to identify and assign weights to distinct wavelength components from a polychromatic beam. ; _name.category_id DIFFRN_RADIATION _name.object_id DIFFRN_RADIATION_WAVELENGTH _category.key_id '_diffrn_radiation_wavelength.id' loop_ _category_key.name '_diffrn_radiation_wavelength.id' save_ save__diffrn_radiation_wavelength.details _definition.id '_diffrn_radiation_wavelength.details' loop_ _alias.definition_id '_diffrn_radiation_wavelength.details' '_diffrn_radiation_wavelength_details' '_diffrn_radiation.wavelength_details' _definition.update 2012-11-26 _description.text ; Information about the determination of the radiation diffrn_radiation_wavelength that is not conveyed completely by an enumerated value of _diffrn_radiation_wavelength.determination. ; _name.category_id diffrn_radiation_wavelength _name.object_id details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__diffrn_radiation_wavelength.determination _definition.id '_diffrn_radiation_wavelength.determination' loop_ _alias.definition_id '_diffrn_radiation_wavelength.determination' '_diffrn_radiation_wavelength_determination' '_diffrn_radiation.wavelength_determination' _definition.update 2012-11-26 _description.text ; Information about the determination of the radiation wavelength that is not conveyed completely by an enumerated value of _diffrn_radiation_wavelength.determination. ; _name.category_id diffrn_radiation_wavelength _name.object_id determination _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail fundamental 'Fundamental property of matter e.g. MoK\alpha' estimated 'Estimated e.g. from monochromator angle or time of flight' refined 'Refined using a standard crystal with known cell parameters' _enumeration.default fundamental save_ save__diffrn_radiation_wavelength.id _definition.id '_diffrn_radiation_wavelength.id' loop_ _alias.definition_id '_diffrn_radiation_wavelength.id' '_diffrn_radiation_wavelength_id' '_diffrn_radiation.wavelength_id' _definition.update 2012-11-26 _description.text ; Code identifying a radiation used in the diffraction measurements. This is linked to _diffrn_refln.wavelength_id and _refln.wavelength_id ; _name.category_id diffrn_radiation_wavelength _name.object_id id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case x2 save_ save__diffrn_radiation_wavelength.value _definition.id '_diffrn_radiation_wavelength.value' loop_ _alias.definition_id '_diffrn_radiation_wavelength.value' '_diffrn_radiation_wavelength' '_diffrn_radiation_wavelength.wavelength' _definition.update 2012-11-26 _description.text ; Wavelength of radiation used in diffraction measurements. ; _name.category_id diffrn_radiation_wavelength _name.object_id value _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__diffrn_radiation_wavelength.wt _definition.id '_diffrn_radiation_wavelength.wt' loop_ _alias.definition_id '_diffrn_radiation_wavelength.wt' '_diffrn_radiation_wavelength_wt' _definition.update 2012-11-26 _description.text ; Relative intensity of a radiation used in the diffraction measurements. ; _name.category_id diffrn_radiation_wavelength _name.object_id wt _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _enumeration.default 1.0 _units.code none save_ save_DIFFRN_REFLN _definition.id DIFFRN_REFLN _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which specify the reflection measurements, prior to data reduction and merging. ; _name.category_id DIFFRN _name.object_id DIFFRN_REFLN _category.key_id '_diffrn_refln.hkl' loop_ _category_key.name '_diffrn_refln.hkl' save_ save__diffrn_refln.angle_chi _definition.id '_diffrn_refln.angle_chi' loop_ _alias.definition_id '_diffrn_refln.angle_chi' '_diffrn_refln_angle_chi' _import.get [{'save':diffr_angle 'file':templ_attr.cif}] _name.category_id diffrn_refln _name.object_id angle_chi save_ save__diffrn_refln.angle_kappa _definition.id '_diffrn_refln.angle_kappa' loop_ _alias.definition_id '_diffrn_refln.angle_kappa' '_diffrn_refln_angle_kappa' _import.get [{'save':diffr_angle 'file':templ_attr.cif}] _name.category_id diffrn_refln _name.object_id angle_kappa save_ save__diffrn_refln.angle_omega _definition.id '_diffrn_refln.angle_omega' loop_ _alias.definition_id '_diffrn_refln.angle_omega' '_diffrn_refln_angle_omega' _import.get [{'save':diffr_angle 'file':templ_attr.cif}] _name.category_id diffrn_refln _name.object_id angle_omega save_ save__diffrn_refln.angle_phi _definition.id '_diffrn_refln.angle_phi' loop_ _alias.definition_id '_diffrn_refln.angle_phi' '_diffrn_refln_angle_phi' _import.get [{'save':diffr_angle 'file':templ_attr.cif}] _name.category_id diffrn_refln _name.object_id angle_phi save_ save__diffrn_refln.angle_psi _definition.id '_diffrn_refln.angle_psi' loop_ _alias.definition_id '_diffrn_refln.angle_psi' '_diffrn_refln_angle_psi' _import.get [{'save':diffr_angle 'file':templ_attr.cif}] _name.category_id diffrn_refln _name.object_id angle_psi save_ save__diffrn_refln.angle_theta _definition.id '_diffrn_refln.angle_theta' loop_ _alias.definition_id '_diffrn_refln.angle_theta' '_diffrn_refln_angle_theta' _import.get [{'save':diffr_angle 'file':templ_attr.cif}] _name.category_id diffrn_refln _name.object_id angle_theta save_ save__diffrn_refln.attenuator_code _definition.id '_diffrn_refln.attenuator_code' loop_ _alias.definition_id '_diffrn_refln.attenuator_code' '_diffrn_refln_attenuator_code' _definition.update 2012-11-26 _description.text ; Code identifying any attenuator setting for this reflection. ; _name.category_id diffrn_refln _name.object_id attenuator_code _name.linked_item_id '_diffrn_attenuator.code' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_refln.class_code _definition.id '_diffrn_refln.class_code' loop_ _alias.definition_id '_diffrn_refln.class_code' '_diffrn_refln_class_code' _definition.update 2012-11-26 _description.text ; Code for reflection class, if assigned. e.g. modulated structures ; _name.category_id diffrn_refln _name.object_id class_code _name.linked_item_id '_diffrn_reflns_class.code' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_refln.counts_bg_1 _definition.id '_diffrn_refln.counts_bg_1' loop_ _alias.definition_id '_diffrn_refln.counts_bg_1' '_diffrn_refln_counts_bg_1' _import.get [{'save':diffr_counts 'file':templ_attr.cif}] _name.category_id diffrn_refln _name.object_id counts_bg_1 save_ save__diffrn_refln.counts_bg_2 _definition.id '_diffrn_refln.counts_bg_2' loop_ _alias.definition_id '_diffrn_refln.counts_bg_2' '_diffrn_refln_counts_bg_2' _import.get [{'save':diffr_counts 'file':templ_attr.cif}] _name.category_id diffrn_refln _name.object_id counts_bg_2 save_ save__diffrn_refln.counts_net _definition.id '_diffrn_refln.counts_net' loop_ _alias.definition_id '_diffrn_refln.counts_net' '_diffrn_refln_counts_net' _import.get [{'save':diffr_counts 'file':templ_attr.cif}] _name.category_id diffrn_refln _name.object_id counts_net save_ save__diffrn_refln.counts_peak _definition.id '_diffrn_refln.counts_peak' loop_ _alias.definition_id '_diffrn_refln.counts_peak' '_diffrn_refln_counts_peak' _import.get [{'save':diffr_counts 'file':templ_attr.cif}] _name.category_id diffrn_refln _name.object_id counts_peak save_ save__diffrn_refln.counts_total _definition.id '_diffrn_refln.counts_total' loop_ _alias.definition_id '_diffrn_refln.counts_total' '_diffrn_refln_counts_total' _import.get [{'save':diffr_counts 'file':templ_attr.cif}] _name.category_id diffrn_refln _name.object_id counts_total save_ save__diffrn_refln.detect_slit_horiz _definition.id '_diffrn_refln.detect_slit_horiz' loop_ _alias.definition_id '_diffrn_refln.detect_slit_horiz' '_diffrn_refln_detect_slit_horiz' _definition.update 2012-11-26 _description.text ; Total slit aperture angle in the diffraction plane. ; _name.category_id diffrn_refln _name.object_id detect_slit_horiz _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save__diffrn_refln.detect_slit_vert _definition.id '_diffrn_refln.detect_slit_vert' loop_ _alias.definition_id '_diffrn_refln.detect_slit_vert' '_diffrn_refln_detect_slit_vert' _definition.update 2012-11-26 _description.text ; Total slit aperture angle perpendicular to the diffraction plane. ; _name.category_id diffrn_refln _name.object_id detect_slit_vert _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save__diffrn_refln.elapsed_time _definition.id '_diffrn_refln.elapsed_time' loop_ _alias.definition_id '_diffrn_refln.elapsed_time' '_diffrn_refln_elapsed_time' _definition.update 2012-11-26 _description.text ; Elapsed time from the start to the end of the intensity measurement. ; _name.category_id diffrn_refln _name.object_id elapsed_time _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code minutes save_ save__diffrn_refln.hkl _definition.id '_diffrn_refln.hkl' loop_ _alias.definition_id '_diffrn_refln.hkl' _definition.update 2012-11-26 _description.text ; Miller indices of a measured reflection. These need not match the _refln.hkl values if a transformation of the original measured cell has taken place. ; _name.category_id diffrn_refln _name.object_id hkl _type.purpose Number _type.source Derived _type.container Matrix _type.contents Integer _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With a as diffrn_refln _diffrn_refln.hkl = [a.index_h, a.index_h, a.index_l] ; save_ save__diffrn_refln.index_h _definition.id '_diffrn_refln.index_h' loop_ _alias.definition_id '_diffrn_refln.index_h' '_diffrn_refln_index_h' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id diffrn_refln _name.object_id index_h save_ save__diffrn_refln.index_k _definition.id '_diffrn_refln.index_k' loop_ _alias.definition_id '_diffrn_refln.index_k' '_diffrn_refln_index_k' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id diffrn_refln _name.object_id index_k save_ save__diffrn_refln.index_l _definition.id '_diffrn_refln.index_l' loop_ _alias.definition_id '_diffrn_refln.index_l' '_diffrn_refln_index_l' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id diffrn_refln _name.object_id index_l save_ save__diffrn_refln.intensity_net _definition.id '_diffrn_refln.intensity_net' loop_ _alias.definition_id '_diffrn_refln.intensity_net' '_diffrn_refln_intensity_net' _definition.update 2012-11-26 _description.text ; Net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. ; _name.category_id diffrn_refln _name.object_id intensity_net _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0: _units.code none save_ save__diffrn_refln.intensity_net_su _definition.id '_diffrn_refln.intensity_net_su' loop_ _alias.definition_id '_diffrn_refln.intensity_net_su' '_diffrn_refln_intensity_u' '_diffrn_refln_intensity_sigma' '_diffrn_refln.intensity_sigma' '_diffrn_refln.intensity_u' _definition.update 2012-12-13 _description.text ; Standard uncertainty of the net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. ; _name.category_id diffrn_refln _name.object_id intensity_net_su _name.linked_item_id '_diffrn_refln.intensity_net' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0: _units.code none save_ save__diffrn_refln.scale_group_code _definition.id '_diffrn_refln.scale_group_code' loop_ _alias.definition_id '_diffrn_refln.scale_group_code' '_diffrn_refln_scale_group_code' _definition.update 2012-11-26 _description.text ; Code identifying the scale applying to this reflection. ; _name.category_id diffrn_refln _name.object_id scale_group_code _name.linked_item_id '_diffrn_scale_group.code' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_refln.scan_mode _definition.id '_diffrn_refln.scan_mode' loop_ _alias.definition_id '_diffrn_refln.scan_mode' '_diffrn_refln_scan_mode' _definition.update 2012-11-26 _description.text ; Code identifying the mode of scanning with a diffractometer. See also _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd. ; _name.category_id diffrn_refln _name.object_id scan_mode _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail om 'omega scan' ot 'omega/2theta scan' q 'Q-scans (arbitrary reciprocal directions)' _enumeration.default ot save_ save__diffrn_refln.scan_mode_backgd _definition.id '_diffrn_refln.scan_mode_backgd' loop_ _alias.definition_id '_diffrn_refln.scan_mode_backgd' '_diffrn_refln_scan_mode_backgd' _definition.update 2012-11-26 _description.text ; Code identifying mode of scanning to measure the background intensity. ; _name.category_id diffrn_refln _name.object_id scan_mode_backgd _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail st 'stationary counter background' mo 'moving counter background' _enumeration.default st save_ save__diffrn_refln.scan_rate _definition.id '_diffrn_refln.scan_rate' loop_ _alias.definition_id '_diffrn_refln.scan_rate' '_diffrn_refln_scan_rate' _definition.update 2013-03-07 _description.text ; Angular rate of scanning a reflection to measure the intensity. ; _name.category_id diffrn_refln _name.object_id scan_rate _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degree_per_minute save_ save__diffrn_refln.scan_time_backgd _definition.id '_diffrn_refln.scan_time_backgd' loop_ _alias.definition_id '_diffrn_refln.scan_time_backgd' '_diffrn_refln_scan_time_backgd' _definition.update 2012-11-26 _description.text ; Time spent measuring background counts. ; _name.category_id diffrn_refln _name.object_id scan_time_backgd _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code seconds save_ save__diffrn_refln.scan_width _definition.id '_diffrn_refln.scan_width' loop_ _alias.definition_id '_diffrn_refln.scan_width' '_diffrn_refln_scan_width' _definition.update 2012-11-26 _description.text ; Angular scan width when measuring the peak intensity. ; _name.category_id diffrn_refln _name.object_id scan_width _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save__diffrn_refln.sin_theta_over_lambda _definition.id '_diffrn_refln.sin_theta_over_lambda' loop_ _alias.definition_id '_diffrn_refln.sin_theta_over_lambda' '_diffrn_refln_sint/lambda' '_diffrn_refln_sint_over_lambda' '_diffrn_refln.sint_over_lambda' _definition.update 2012-11-26 _description.text ; (sin theta)/lambda value for this reflection. ; _name.category_id diffrn_refln _name.object_id sin_theta_over_lambda _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_angstroms save_ save__diffrn_refln.standard_code _definition.id '_diffrn_refln.standard_code' loop_ _alias.definition_id '_diffrn_refln.standard_code' '_diffrn_refln_standard_code' _definition.update 2012-11-26 _description.text ; Code identifying reflections measured repeated as standard intensity. Must match a _diffrn_standard_refln.code values OR set to '.' if it was not used as a intensity standard. ; _name.category_id diffrn_refln _name.object_id standard_code _name.linked_item_id '_diffrn_standard_refln.code' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_refln.wavelength _definition.id '_diffrn_refln.wavelength' loop_ _alias.definition_id '_diffrn_refln.wavelength' '_diffrn_refln_wavelength' _definition.update 2012-11-26 _description.text ; Mean wavelength of radiation used to measure this intensity. ; _name.category_id diffrn_refln _name.object_id wavelength _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__diffrn_refln.wavelength_id _definition.id '_diffrn_refln.wavelength_id' loop_ _alias.definition_id '_diffrn_refln.wavelength_id' '_diffrn_refln_wavelength_id' _definition.update 2012-11-26 _description.text ; Code identifying the wavelength in the diffrn_radiation_wavelength list. ; _name.category_id diffrn_refln _name.object_id wavelength_id _name.linked_item_id '_diffrn_radiation_wavelength.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_DIFFRN_REFLNS _definition.id DIFFRN_REFLNS _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items which specify the overall reflection measurement information. ; _name.category_id DIFFRN _name.object_id DIFFRN_REFLNS save_ save__diffrn_reflns.av_R_equivalents _definition.id '_diffrn_reflns.av_R_equivalents' loop_ _alias.definition_id '_diffrn_reflns.av_R_equivalents' '_diffrn_reflns_av_R_equivalents' _definition.update 2012-11-26 _description.text ; The residual [sum av|del(I)| / sum |av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual symmetry-equivalent intensities. ; _name.category_id diffrn_reflns _name.object_id av_R_equivalents _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__diffrn_reflns.av_sunetI_over_netI _definition.id '_diffrn_reflns.av_sunetI_over_netI' loop_ _alias.definition_id '_diffrn_reflns.av_sunetI_over_netI' '_diffrn_reflns_av_sigmaI_over_netI' '_diffrn_reflns_av_sigmaI/netI' '_diffrn_reflns.av_unetI/netI' '_diffrn_reflns_av_unetI/netI' '_diffrn_reflns.av_sigmaI_over_netI' _definition.update 2012-11-26 _description.text ; Recorded [sum |su(netI)| / sum |netI|] for all measured reflections. ; _name.category_id diffrn_reflns _name.object_id av_sunetI_over_netI _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__diffrn_reflns.Laue_measured_fraction_full _definition.id '_diffrn_reflns.Laue_measured_fraction_full' loop_ _alias.definition_id '_diffrn_reflns.Laue_measured_fraction_full' '_diffrn_reflns_Laue_measured_fraction_full' _definition.update 2013-01-20 _description.text ; Fraction of Laue_group unique reflections (symmetry-independent in the Laue group) measured out to the resolution given in _diffrn_reflns.resolution_full or _diffrn_reflns.theta_full. The Laue group always contains a centre of symmetry so that the reflection h,k,l is always equivalent to the reflection -h,-k,-l even in space groups without a centre of symmetry. This number should not be less than 0.95, since it represents the fraction of reflections measured in the part of the diffraction pattern that is essentially complete. ; _name.category_id diffrn_reflns _name.object_id Laue_measured_fraction_full _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.95:1.0 _units.code none save_ save__diffrn_reflns.Laue_measured_fraction_max _definition.id '_diffrn_reflns.Laue_measured_fraction_max' loop_ _alias.definition_id '_diffrn_reflns.Laue_measured_fraction_max' '_diffrn_reflns_Laue_measured_fraction_max' _definition.update 2013-01-20 _description.text ; Fraction of Laue-group unique reflections (symmetry-independent in the Laue group) measured out to the resolution given in _diffrn_reflns.resolution_max or _diffrn_reflns.theta_max. The Laue group always contains a centre of symmetry so that the reflection h,k,l is always equivalent to the reflection -h,-k,-l even in space groups without a centre of symmetry. ; _name.category_id diffrn_reflns _name.object_id Laue_measured_fraction_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save__diffrn_reflns.limit_h_max _definition.id '_diffrn_reflns.limit_h_max' loop_ _alias.definition_id '_diffrn_reflns.limit_h_max' '_diffrn_reflns_limit_h_max' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id diffrn_reflns _name.object_id limit_h_max save_ save__diffrn_reflns.limit_h_min _definition.id '_diffrn_reflns.limit_h_min' loop_ _alias.definition_id '_diffrn_reflns.limit_h_min' '_diffrn_reflns_limit_h_min' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id diffrn_reflns _name.object_id limit_h_min save_ save__diffrn_reflns.limit_k_max _definition.id '_diffrn_reflns.limit_k_max' loop_ _alias.definition_id '_diffrn_reflns.limit_k_max' '_diffrn_reflns_limit_k_max' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id diffrn_reflns _name.object_id limit_k_max save_ save__diffrn_reflns.limit_k_min _definition.id '_diffrn_reflns.limit_k_min' loop_ _alias.definition_id '_diffrn_reflns.limit_k_min' '_diffrn_reflns_limit_k_min' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id diffrn_reflns _name.object_id limit_k_min save_ save__diffrn_reflns.limit_l_max _definition.id '_diffrn_reflns.limit_l_max' loop_ _alias.definition_id '_diffrn_reflns.limit_l_max' '_diffrn_reflns_limit_l_max' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id diffrn_reflns _name.object_id limit_l_max save_ save__diffrn_reflns.limit_l_min _definition.id '_diffrn_reflns.limit_l_min' loop_ _alias.definition_id '_diffrn_reflns.limit_l_min' '_diffrn_reflns_limit_l_min' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id diffrn_reflns _name.object_id limit_l_min save_ save__diffrn_reflns.limit_max _definition.id '_diffrn_reflns.limit_max' loop_ _alias.definition_id '_diffrn_reflns.limit_max' _definition.update 2013-01-15 _description.text ; Maximum Miller indices of measured diffraction reflections. ; _name.category_id diffrn_reflns _name.object_id limit_max _type.purpose Number _type.source Assigned _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With t as diffrn_reflns _diffrn_reflns.limit_max = [t.limit_h_max,t.limit_k_max,t.limit_l_max] ; save_ save__diffrn_reflns.limit_min _definition.id '_diffrn_reflns.limit_min' loop_ _alias.definition_id '_diffrn_reflns.limit_min' _definition.update 2013-01-15 _description.text ; Minimum Miller indices of meas.ued diffraction reflections. ; _name.category_id diffrn_reflns _name.object_id limit_min _type.purpose Number _type.source Assigned _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With t as diffrn_reflns _diffrn_reflns.limit_min = [t.limit_h_min,t.limit_k_min,t.limit_l_min] ; save_ save__diffrn_reflns.number _definition.id '_diffrn_reflns.number' loop_ _alias.definition_id '_diffrn_reflns.number' '_diffrn_reflns_number' _definition.update 2012-11-26 _description.text ; Total number of measured intensities, excluding reflections that are classed as systematically absent arising from translational symmetry in the crystal unit cell. ; _name.category_id diffrn_reflns _name.object_id number _type.purpose Number _type.source Derived _type.container Single _type.contents Count _enumeration.range 0: save_ save__diffrn_reflns.point_measured_fraction_full _definition.id '_diffrn_reflns.point_measured_fraction_full' loop_ _alias.definition_id '_diffrn_reflns.point_measured_fraction_full' '_diffrn_reflns_point_group_measured_fraction_full' _definition.update 2013-01-20 _description.text ; Fraction of crystal point-group unique reflections (i.e. symmetry-independent in the crystal point group) measured out to the resolution given in _diffrn_reflns.resolution_full or _diffrn_reflns.theta_full. For space groups that do not contain a centre of symmetry the reflections h,k,l and -h,-k,-l are independent. This number should not be less than 0.95, since it represents the fraction of reflections measured in the part of the diffraction pattern that is essentially complete. ; _name.category_id diffrn_reflns _name.object_id point_measured_fraction_full _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.95:1.0 _units.code none save_ save__diffrn_reflns.point_measured_fraction_max _definition.id '_diffrn_reflns.point_measured_fraction_max' loop_ _alias.definition_id '_diffrn_reflns.point_measured_fraction_max' '_diffrn_reflns_point_group_measured_fraction_max' _definition.update 2013-01-20 _description.text ; Fraction of crystal point-group unique reflections (i.e. symmetry-independent in the crystal point group) measured out to the resolution given in _diffrn_reflns.resolution_max or _diffrn_reflns.theta_max. For space groups that do not contain a centre of symmetry the reflections h,k,l and -h,-k,-l are independent. ; _name.category_id diffrn_reflns _name.object_id point_measured_fraction_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.95:1.0 _units.code none save_ save__diffrn_reflns.reduction_process _definition.id '_diffrn_reflns.reduction_process' loop_ _alias.definition_id '_diffrn_reflns.reduction_process' '_diffrn_reflns_reduction_process' _definition.update 2012-11-26 _description.text ; How intensities were reduced to structure-factor magnitudes. ; _name.category_id diffrn_reflns _name.object_id reduction_process _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'data averaged using Fisher test' save_ save__diffrn_reflns.resolution_full _definition.id '_diffrn_reflns.resolution_full' loop_ _alias.definition_id '_diffrn_reflns.resolution_full' '_diffrn_reflns_resolution_full' _definition.update 2012-11-26 _description.text ; The resolution at which the measured reflection count is close to complete. The fraction of unique reflections measured out to this angle is given by _diffrn.measured_fraction_theta_full. ; _name.category_id diffrn_reflns _name.object_id resolution_full _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_angstroms save_ save__diffrn_reflns.resolution_max _definition.id '_diffrn_reflns.resolution_max' loop_ _alias.definition_id '_diffrn_reflns.resolution_max' '_diffrn_reflns_resolution_max' _definition.update 2013-02-22 _description.text ; Maximum resolution of the measured diffraction pattern. The fraction of unique reflections measured out to this angle is given by _diffrn.measured_fraction_theta_max. ; _name.category_id diffrn_reflns _name.object_id resolution_max _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_angstroms save_ save__diffrn_reflns.theta_full _definition.id '_diffrn_reflns.theta_full' loop_ _alias.definition_id '_diffrn_reflns.theta_full' '_diffrn_reflns_theta_full' _definition.update 2012-11-26 _description.text ; Theta angle at which the count of measured reflections is almost complete. The fraction of unique reflections measured out to this angle is given by _diffrn.measured_fraction_theta_full. ; _name.category_id diffrn_reflns _name.object_id theta_full _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save__diffrn_reflns.theta_max _definition.id '_diffrn_reflns.theta_max' loop_ _alias.definition_id '_diffrn_reflns.theta_max' '_diffrn_reflns_theta_max' _definition.update 2012-11-26 _description.text ; Maximum theta angle of the measured reflections. ; _name.category_id diffrn_reflns _name.object_id theta_max _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save__diffrn_reflns.theta_min _definition.id '_diffrn_reflns.theta_min' loop_ _alias.definition_id '_diffrn_reflns.theta_min' '_diffrn_reflns_theta_min' _definition.update 2012-11-26 _description.text ; Minimum theta angle of the measured reflections. ; _name.category_id diffrn_reflns _name.object_id theta_min _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save_DIFFRN_REFLNS_CLASS _definition.id DIFFRN_REFLNS_CLASS _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which specify different classes of reflections in the raw measured diffraction data. ; _name.category_id DIFFRN_REFLNS _name.object_id DIFFRN_REFLNS_CLASS _category.key_id '_diffrn_reflns_class.code' loop_ _category_key.name '_diffrn_reflns_class.code' save_ save__diffrn_reflns_class.av_R_eq _definition.id '_diffrn_reflns_class.av_R_eq' loop_ _alias.definition_id '_diffrn_reflns_class.av_R_eq' '_diffrn_reflns_class_av_R_eq' _definition.update 2012-11-26 _description.text ; Residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual intensities. ; _name.category_id diffrn_reflns_class _name.object_id av_R_eq _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__diffrn_reflns_class.av_suI_over_I _definition.id '_diffrn_reflns_class.av_suI_over_I' loop_ _alias.definition_id '_diffrn_reflns_class.av_suI_over_I' '_diffrn_reflns_class_av_uI_over_I' '_diffrn_reflns_class.av_uI/I' '_diffrn_reflns_class_av_uI/I' '_diffrn_reflns_class.av_sgI/I' '_diffrn_reflns_class_av_sgI/I' _definition.update 2014-07-22 _description.text ; Recorded [sum|su(net I)|/sum|net I|] in a reflection class. ; _name.category_id diffrn_reflns_class _name.object_id av_suI_over_I _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__diffrn_reflns_class.code _definition.id '_diffrn_reflns_class.code' loop_ _alias.definition_id '_diffrn_reflns_class.code' '_diffrn_reflns_class_code' _definition.update 2012-11-26 _description.text ; Code identifying a reflection class. ; _name.category_id diffrn_reflns_class _name.object_id code _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case m2 save_ save__diffrn_reflns_class.d_res_high _definition.id '_diffrn_reflns_class.d_res_high' loop_ _alias.definition_id '_diffrn_reflns_class.d_res_high' '_diffrn_reflns_class_d_res_high' _definition.update 2012-11-26 _description.text ; Highest resolution in reflection class i.e. smallest d value in class. ; _name.category_id diffrn_reflns_class _name.object_id d_res_high _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__diffrn_reflns_class.d_res_low _definition.id '_diffrn_reflns_class.d_res_low' loop_ _alias.definition_id '_diffrn_reflns_class.d_res_low' '_diffrn_reflns_class_d_res_low' _definition.update 2012-11-26 _description.text ; Lowest resolution in reflection class i.e. largest d value in class. ; _name.category_id diffrn_reflns_class _name.object_id d_res_low _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__diffrn_reflns_class.description _definition.id '_diffrn_reflns_class.description' loop_ _alias.definition_id '_diffrn_reflns_class.description' '_diffrn_reflns_class_description' _definition.update 2012-11-26 _description.text ; Description of a reflection class. ; _name.category_id diffrn_reflns_class _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'm=1 first order satellites' save_ save__diffrn_reflns_class.number _definition.id '_diffrn_reflns_class.number' loop_ _alias.definition_id '_diffrn_reflns_class.number' '_diffrn_reflns_class_number' _definition.update 2012-11-26 _description.text ; Number of measured intensities for a reflection class, excluding the systematic absences arising from centring translations. ; _name.category_id diffrn_reflns_class _name.object_id number _type.purpose Number _type.source Derived _type.container Single _type.contents Count _enumeration.range 0: save_ save_DIFFRN_REFLNS_TRANSF_MATRIX _definition.id DIFFRN_REFLNS_TRANSF_MATRIX _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33| ; _name.category_id DIFFRN_REFLNS _name.object_id DIFFRN_REFLNS_TRANSF_MATRIX save_ save__diffrn_reflns_transf_matrix.11 _definition.id '_diffrn_reflns_transf_matrix.11' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix.11' '_diffrn_reflns_transf_matrix_11' '_diffrn_reflns.transf_matrix[1][1]' _import.get [{'save':transf_matrix 'file':templ_attr.cif}] _name.category_id diffrn_reflns_transf_matrix _name.object_id 11 save_ save__diffrn_reflns_transf_matrix.12 _definition.id '_diffrn_reflns_transf_matrix.12' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix.12' '_diffrn_reflns_transf_matrix_12' '_diffrn_reflns.transf_matrix[1][2]' _import.get [{'save':transf_matrix 'file':templ_attr.cif}] _name.category_id diffrn_reflns_transf_matrix _name.object_id 12 save_ save__diffrn_reflns_transf_matrix.13 _definition.id '_diffrn_reflns_transf_matrix.13' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix.13' '_diffrn_reflns_transf_matrix_13' '_diffrn_reflns.transf_matrix[1][3]' _import.get [{'save':transf_matrix 'file':templ_attr.cif}] _name.category_id diffrn_reflns_transf_matrix _name.object_id 13 save_ save__diffrn_reflns_transf_matrix.21 _definition.id '_diffrn_reflns_transf_matrix.21' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix.21' '_diffrn_reflns_transf_matrix_21' '_diffrn_reflns.transf_matrix[2][1]' _import.get [{'save':transf_matrix 'file':templ_attr.cif}] _name.category_id diffrn_reflns_transf_matrix _name.object_id 21 save_ save__diffrn_reflns_transf_matrix.22 _definition.id '_diffrn_reflns_transf_matrix.22' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix.22' '_diffrn_reflns_transf_matrix_22' '_diffrn_reflns.transf_matrix[2][2]' _import.get [{'save':transf_matrix 'file':templ_attr.cif}] _name.category_id diffrn_reflns_transf_matrix _name.object_id 22 save_ save__diffrn_reflns_transf_matrix.23 _definition.id '_diffrn_reflns_transf_matrix.23' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix.23' '_diffrn_reflns_transf_matrix_23' '_diffrn_reflns.transf_matrix[2][3]' _import.get [{'save':transf_matrix 'file':templ_attr.cif}] _name.category_id diffrn_reflns_transf_matrix _name.object_id 23 save_ save__diffrn_reflns_transf_matrix.31 _definition.id '_diffrn_reflns_transf_matrix.31' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix.31' '_diffrn_reflns_transf_matrix_31' '_diffrn_reflns.transf_matrix[3][1]' _import.get [{'save':transf_matrix 'file':templ_attr.cif}] _name.category_id diffrn_reflns_transf_matrix _name.object_id 31 save_ save__diffrn_reflns_transf_matrix.32 _definition.id '_diffrn_reflns_transf_matrix.32' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix.32' '_diffrn_reflns_transf_matrix_32' '_diffrn_reflns.transf_matrix[3][2]' _import.get [{'save':transf_matrix 'file':templ_attr.cif}] _name.category_id diffrn_reflns_transf_matrix _name.object_id 32 save_ save__diffrn_reflns_transf_matrix.33 _definition.id '_diffrn_reflns_transf_matrix.33' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix.33' '_diffrn_reflns_transf_matrix_33' '_diffrn_reflns.transf_matrix[3][3]' _import.get [{'save':transf_matrix 'file':templ_attr.cif}] _name.category_id diffrn_reflns_transf_matrix _name.object_id 33 save_ save__diffrn_reflns_transf_matrix.TIJ _definition.id '_diffrn_reflns_transf_matrix.TIJ' loop_ _alias.definition_id '_diffrn_reflns_transf_matrix.TIJ' _definition.update 2012-11-26 _description.text ; Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln.hkl into the _refln.hkl indices. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33| ; _name.category_id diffrn_reflns_transf_matrix _name.object_id TIJ _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; With t as diffrn_reflns_transf_matrix _diffrn_reflns_transf_matrix.TIJ = [[t.11, t.12, t.13], [t.21, t.22, t.23], [t.31, t.32, t.33]] ; save_ save_DIFFRN_SCALE_GROUP _definition.id DIFFRN_SCALE_GROUP _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which specify the groups of reflections in the raw measured diffraction data with different relative scales. ; _name.category_id DIFFRN _name.object_id DIFFRN_SCALE_GROUP _category.key_id '_diffrn_scale_group.code' loop_ _category_key.name '_diffrn_scale_group.code' save_ save__diffrn_scale_group.code _definition.id '_diffrn_scale_group.code' loop_ _alias.definition_id '_diffrn_scale_group.code' '_diffrn_scale_group_code' _definition.update 2012-11-26 _description.text ; Code identifying a specific scale group of reflections (e.g. for multi-film or multi-crystal data). The code must match a _diffrn_refln.scale_group_code in the diffrn_refln list. ; _name.category_id diffrn_scale_group _name.object_id code _name.linked_item_id '_diffrn_refln.scale_group_code' _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case 1 2 3 s1 A B c1 c2 c3 save_ save__diffrn_scale_group.I_net _definition.id '_diffrn_scale_group.I_net' loop_ _alias.definition_id '_diffrn_scale_group.I_net' '_diffrn_scale_group_I_net' _definition.update 2012-11-26 _description.text ; Scale for a specific measurement group of eflections. Is multiplied with the net intensity to place all intensities on a common scale. ; _name.category_id diffrn_scale_group _name.object_id I_net _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_DIFFRN_SOURCE _definition.id DIFFRN_SOURCE _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items which specify information about the radiation source. ; _name.category_id DIFFRN _name.object_id DIFFRN_SOURCE save_ save__diffrn_source.current _definition.id '_diffrn_source.current' loop_ _alias.definition_id '_diffrn_source.current' '_diffrn_source_current' _definition.update 2012-11-26 _description.text ; Generator current at which the radiation source device was operated. ; _name.category_id diffrn_source _name.object_id current _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code milliamperes save_ save__diffrn_source.details _definition.id '_diffrn_source.details' loop_ _alias.definition_id '_diffrn_source.details' '_diffrn_source_details' _definition.update 2012-11-26 _description.text ; General description of the radiation source device. ; _name.category_id diffrn_source _name.object_id details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__diffrn_source.device _definition.id '_diffrn_source.device' loop_ _alias.definition_id '_diffrn_source.device' '_diffrn_source' '_diffrn_radiation_source' '_diffrn_source.source' _definition.update 2013-08-09 _description.text ; Enumerated code for the device providing the source of radiation. ; _name.category_id diffrn_source _name.object_id device _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail tube 'sealed X-ray tube' nuclear 'nuclear reactor' spallation 'spallation source' elect-micro 'electron microscope' rot_anode 'rotating-anode X-ray tube' synch synchrotron _enumeration.default tube save_ save__diffrn_source.make _definition.id '_diffrn_source.make' loop_ _alias.definition_id '_diffrn_source.make' '_diffrn_source_make' '_diffrn_source.type' '_diffrn_source_type' _definition.update 2012-11-26 _description.text ; Description of the make, model or name of the source device. ; _name.category_id diffrn_source _name.object_id make _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'NSLS beamline X8C' 'Rigaku RU2012-05-07 ' save_ save__diffrn_source.power _definition.id '_diffrn_source.power' loop_ _alias.definition_id '_diffrn_source.power' '_diffrn_source_power' _definition.update 2012-11-26 _description.text ' Generator power at which the radiation source device was operated.' _name.category_id diffrn_source _name.object_id power _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilowatts save_ save__diffrn_source.size _definition.id '_diffrn_source.size' loop_ _alias.definition_id '_diffrn_source.size' '_diffrn_source_size' _definition.update 2012-11-26 _description.text ; Description of the collimated source beam as viewed from the sample. ; _name.category_id diffrn_source _name.object_id size _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case '8mm x 0.4 mm fine-focus' 'broad focus' save_ save__diffrn_source.take_off_angle _definition.id '_diffrn_source.take_off_angle' loop_ _alias.definition_id '_diffrn_source.take_off_angle' '_diffrn_source_take-off_angle' '_diffrn_source.take-off_angle' _definition.update 2013-02-22 _description.text ; The complement of the angle in degrees between the normal to the surface of the X-ray tube target and the primary X-ray beam for beams generated by traditional X-ray tubes. ; _name.category_id diffrn_source _name.object_id take_off_angle _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0:90 _units.code degrees save_ save__diffrn_source.target _definition.id '_diffrn_source.target' loop_ _alias.definition_id '_diffrn_source.target' '_diffrn_source_target' _definition.update 2012-11-26 _description.text ; Chemical element symbol for the radiation source target (usually the anode). This can be used also for spallation sources. ; _name.category_id diffrn_source _name.object_id target _type.purpose State _type.source Assigned _type.container Single _type.contents Code _import.get [{'save':element_symbol 'file':templ_enum.cif}] _enumeration.default Cu save_ save__diffrn_source.voltage _definition.id '_diffrn_source.voltage' loop_ _alias.definition_id '_diffrn_source.voltage' '_diffrn_source_voltage' _definition.update 2012-11-26 _description.text ; Generator voltage at which the radiation source device was operated. ; _name.category_id diffrn_source _name.object_id voltage _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilovolts save_ save_DIFFRN_STANDARD _definition.id DIFFRN_STANDARD _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items which specify information about the standard reflections used in the diffraction measurement process. ; _name.category_id DIFFRN _name.object_id DIFFRN_STANDARD save_ save__diffrn_standard.decay_percent _definition.id '_diffrn_standard.decay_percent' loop_ _alias.definition_id '_diffrn_standard.decay_percent' '_diffrn_standards_decay_%' '_diffrn_standards.decay_%' '_diffrn_standards_decay_percent' _definition.update 2013-03-07 _description.text ; The percentage decrease in the mean of the intensities for the standard reflections at the start to the finish of the measurement process. This value affords a measure of the overall decay in crystal quality during measurement. Negative values only occur in exceptional instances where the final intensities are greater than the initial ones. If no measurable decay has occurred, the standard uncertainty should be quoted to indicate the maximum possible value the decay might have. A range of 3 standard uncertainties is considered possible. Thus 0.0(1) would indicate a decay of less than 0.3% or an enhancement of less than 0.3%. ; _name.category_id diffrn_standard _name.object_id decay_percent _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range :100 _units.code none loop_ _description_example.case _description_example.detail 0.5(1) 'represents a decay between 0.2% and 0.8%' -1(1) 'change in standards between 2% decay and 4% rise' 0.0(2) 'change in standards between 0.6% decay and 0.6% rise.' save_ save__diffrn_standard.interval_count _definition.id '_diffrn_standard.interval_count' loop_ _alias.definition_id '_diffrn_standard.interval_count' '_diffrn_standards_interval_count' '_diffrn_standards.interval_count' _definition.update 2012-11-26 _description.text ; Reflection count between the standard reflection measurements. ; _name.category_id diffrn_standard _name.object_id interval_count _type.purpose Number _type.source Assigned _type.container Single _type.contents Count _enumeration.range 0: save_ save__diffrn_standard.interval_time _definition.id '_diffrn_standard.interval_time' loop_ _alias.definition_id '_diffrn_standard.interval_time' '_diffrn_standards_interval_time' '_diffrn_standards.interval_time' _definition.update 2012-11-26 _description.text ; Time between the standard reflection measurements. ; _name.category_id diffrn_standard _name.object_id interval_time _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.: _units.code minutes save_ save__diffrn_standard.number _definition.id '_diffrn_standard.number' loop_ _alias.definition_id '_diffrn_standard.number' '_diffrn_standards_number' '_diffrn_standards.number' _definition.update 2012-11-26 _description.text ; Number of unique standard reflections used in measurements. ; _name.category_id diffrn_standard _name.object_id number _type.purpose Number _type.source Assigned _type.container Single _type.contents Count _enumeration.range 0: save_ save__diffrn_standard.scale_su_average _definition.id '_diffrn_standard.scale_su_average' loop_ _alias.definition_id '_diffrn_standard.scale_su_average' '_diffrn_standards_scale_sigma' '_diffrn_standards.scale_sigma' '_diffrn_standards.scale_u' '_diffrn_standards_scale_u' _definition.update 2013-01-20 _description.text ; The average standard uncertainty of the individual standard scales applied to the intensity data. ; _name.category_id diffrn_standard _name.object_id scale_su_average _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_DIFFRN_STANDARD_REFLN _definition.id DIFFRN_STANDARD_REFLN _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which specify the "standard" reflections measured repeatedly to monitor variations in intensity due to source flux, environment conditions or crystal quality. ; _name.category_id DIFFRN_STANDARD _name.object_id DIFFRN_STANDARD_REFLN _category.key_id '_diffrn_standard_refln.hkl' loop_ _category_key.name '_diffrn_standard_refln.index_h' '_diffrn_standard_refln.index_k' '_diffrn_standard_refln.index_l' save_ save__diffrn_standard_refln.code _definition.id '_diffrn_standard_refln.code' loop_ _alias.definition_id '_diffrn_standard_refln.code' '_diffrn_standard_refln_code' '_diffrn_standard_refln.diffrn_id' _definition.update 2012-11-26 _description.text ; Code identifying a standard reflection used to monitor source intensity variations or crystal degradation or movement during data collection. ; _name.category_id diffrn_standard_refln _name.object_id code _name.linked_item_id '_diffrn_refln.standard_code' _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case s1 save_ save__diffrn_standard_refln.hkl _definition.id '_diffrn_standard_refln.hkl' loop_ _alias.definition_id '_diffrn_standard_refln.hkl' _definition.update 2012-11-26 _description.text ; Miller indices of a standard reflection. ; _name.category_id diffrn_standard_refln _name.object_id hkl _type.purpose Number _type.source Derived _type.container Matrix _type.contents Integer _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With d as diffrn_standard_refln _diffrn_standard_refln.hkl = [d.index_h, d.index_h, d.index_l] ; save_ save__diffrn_standard_refln.index_h _definition.id '_diffrn_standard_refln.index_h' loop_ _alias.definition_id '_diffrn_standard_refln.index_h' '_diffrn_standard_refln_index_h' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id diffrn_standard_refln _name.object_id index_h save_ save__diffrn_standard_refln.index_k _definition.id '_diffrn_standard_refln.index_k' loop_ _alias.definition_id '_diffrn_standard_refln.index_k' '_diffrn_standard_refln_index_k' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id diffrn_standard_refln _name.object_id index_k save_ save__diffrn_standard_refln.index_l _definition.id '_diffrn_standard_refln.index_l' loop_ _alias.definition_id '_diffrn_standard_refln.index_l' '_diffrn_standard_refln_index_l' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id diffrn_standard_refln _name.object_id index_l save_ save_REFLN _definition.id REFLN _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to describe the reflection data used in the refinement of a crystallographic structure model. ; _name.category_id DIFFRACTION _name.object_id REFLN loop_ _category_key.name '_refln.index_h' '_refln.index_k' '_refln.index_l' save_ save__refln.A_calc _definition.id '_refln.A_calc' loop_ _alias.definition_id '_refln.A_calc' '_refln_A_calc' _definition.update 2012-11-26 _description.text ; The calculated real structure-factor component A =|Fcalc|cos(phase) ; _name.category_id refln _name.object_id A_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.default 0. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; Evaluation ; _refln.A_calc = Real ( _refln.F_complex ) ; save_ save__refln.A_meas _definition.id '_refln.A_meas' loop_ _alias.definition_id '_refln.A_meas' '_refln_A_meas' _definition.update 2012-11-26 _description.text ; The measured real structure-factor component A =|Fmeas|cos(phase) ; _name.category_id refln _name.object_id A_meas _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.default 0. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save__refln.B_calc _definition.id '_refln.B_calc' loop_ _alias.definition_id '_refln.B_calc' '_refln_B_calc' _definition.update 2012-11-26 _description.text ; The calculated imaginary structure-factor component B =|Fcalc|sin(phase) ; _name.category_id refln _name.object_id B_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.default 0. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; Evaluation ; _refln.B_calc = Imag ( _refln.F_complex ) ; save_ save__refln.B_meas _definition.id '_refln.B_meas' loop_ _alias.definition_id '_refln.B_meas' '_refln_B_meas' _definition.update 2012-11-26 _description.text ; The measured imaginary structure-factor component B =|Fmeas|sin(phase) ; _name.category_id refln _name.object_id B_meas _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.default 0. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save__refln.class_code _definition.id '_refln.class_code' loop_ _alias.definition_id '_refln.class_code' '_refln_class_code' _definition.update 2012-11-26 _description.text ; Code identifying the class to which this reflection has been assigned. This code must match a value of _reflns_class.code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. ; _name.category_id refln _name.object_id class_code _name.linked_item_id '_reflns_class.code' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__refln.d_spacing _definition.id '_refln.d_spacing' loop_ _alias.definition_id '_refln.d_spacing' '_refln_d_spacing' _definition.update 2012-11-26 _description.text ; The distance in angstroms between lattice planes in the crystal with the indices _refln.hkl for this reflection. ; _name.category_id refln _name.object_id d_spacing _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms loop_ _method.purpose _method.expression Evaluation ; _refln.d_spacing = 2. / _refln.sin_theta_over_lambda ; save_ save__refln.F_calc _definition.id '_refln.F_calc' loop_ _alias.definition_id '_refln.F_calc' '_refln_F_calc' _definition.update 2013-02-21 _description.text ; The structure factor amplitude for the reflection calculated from the atom site data. ; _name.category_id refln _name.object_id F_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.default 0. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; Evaluation ; _refln.F_calc = Magn ( _refln.F_complex ) ; save_ save__refln.F_complex _definition.id '_refln.F_complex' loop_ _alias.definition_id '_refln.F_complex' '_refln_F_complex' _definition.update 2016-05-13 _description.text ; The structure factor vector for the reflection calculated from the atom site data. ; _name.category_id refln _name.object_id F_complex _type.purpose Measurand _type.source Derived _type.container Single _type.contents Complex _enumeration.default 0. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; Evaluation ; With r as refln fc = Complex (0., 0.) h = r.hkl Loop a as atom_site { f = a.site_symmetry_multiplicity * a.occupancy * ( r.form_factor_table [a.type_symbol] + _atom_type_scat[a.type_symbol].dispersion ) Loop s as space_group_symop { t = Exp(-h * s.R * a.tensor_beta * s.RT * h) fc += f * t * ExpImag(TwoPi *( h *( s.R * a.fract_xyz + s.T))) } } _refln.F_complex = fc / _space_group.multiplicity ; save_ save__refln.F_meas _definition.id '_refln.F_meas' loop_ _alias.definition_id '_refln.F_meas' '_refln_F_meas' _definition.update 2013-02-21 _description.text ; The structure factor amplitude for the reflection derived from the measured intensities. ; _name.category_id refln _name.object_id F_meas _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.default 0. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save__refln.F_meas_su _definition.id '_refln.F_meas_su' loop_ _alias.definition_id '_refln.F_meas_su' '_refln_F_sigma' '_refln.F_meas_sigma' '_refln_F_meas_su' _definition.update 2013-02-21 _description.text ; The standard uncertainty of the measured structure factor amplitude. ; _name.category_id refln _name.object_id F_meas_su _name.linked_item_id '_refln.F_meas' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.default 0. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save__refln.F_squared_calc _definition.id '_refln.F_squared_calc' loop_ _alias.definition_id '_refln.F_squared_calc' '_refln_F_squared_calc' _definition.update 2012-11-26 _description.text ; The structure factor amplitude squared for the reflection calculated from the atom site data. ; _name.category_id refln _name.object_id F_squared_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.default 0. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometre_squared" Else If (_diffrn_radiation.probe == "electron") _units.code = "volt_squared" Else _units.code = "electron_squared" ; save_ save__refln.F_squared_meas _definition.id '_refln.F_squared_meas' loop_ _alias.definition_id '_refln.F_squared_meas' '_refln_F_squared_meas' _definition.update 2013-02-21 _description.text ; The structure factor amplitude for the reflection derived from the measured intensities. ; _name.category_id refln _name.object_id F_squared_meas _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.default 0. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometre_squared" Else If (_diffrn_radiation.probe == "electron") _units.code = "volt_squared" Else _units.code = "electron_squared" ; save_ save__refln.F_squared_meas_su _definition.id '_refln.F_squared_meas_su' loop_ _alias.definition_id '_refln.F_squared_meas_su' '_refln_F_squared_sigma' '_refln.F_squared_sigma' '_refln_F_squared_meas_su' _definition.update 2012-11-26 _description.text ; The standard uncertainty of the measured structure factor squared. ; _name.category_id refln _name.object_id F_squared_meas_su _name.linked_item_id '_refln.F_squared_meas' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.default 0. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometre_squared" Else If (_diffrn_radiation.probe == "electron") _units.code = "volt_squared" Else _units.code = "electron_squared" ; save_ save__refln.fom _definition.id '_refln.fom' loop_ _alias.definition_id '_refln.fom' _definition.update 2014-06-12 _description.text ; The figure of merit m for this reflection. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct int is taken over the range alpha = 0 to 2 pi. ; _name.category_id refln _name.object_id fom _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save__refln.form_factor_table _definition.id '_refln.form_factor_table' loop_ _alias.definition_id '_refln.form_factor_table' _definition.update 2013-04-23 _description.text ; Atomic scattering factor table for the scattering angle of this diffraction vector and atom types in structure. ; _name.category_id refln _name.object_id form_factor_table _type.purpose Number _type.source Derived _type.container Table _type.contents Real _type.dimension [] _units.code none loop_ _method.purpose _method.expression Evaluation ; With r as refln table = Table () s = r.sin_theta_over_lambda Loop t as atom_type { If (_diffrn_radiation.probe == 'neutron') { f = t.length_neutron } Else If (s < 2.0 ) { c = t.Cromer_Mann_coeffs f = (c[0] + c[1] * Exp (-c[2] * s*s) + c[3] * Exp (-c[4] * s*s) + c[5] * Exp (-c[6] * s*s) + c[7] * Exp (-c[8] * s*s)) } Else { c = t.hi_ang_Fox_coeffs f = Exp ( c[0] + c[1]*s + c[2]*s*s + c[3]*s*s*s ) } table [ t.symbol ] = f } _refln.form_factor_table = table ; save_ save__refln.hkl _definition.id '_refln.hkl' loop_ _alias.definition_id '_refln.hkl' _definition.update 2012-11-26 _description.text ; The Miller indices as a reciprocal space vector. ; _name.category_id refln _name.object_id hkl _type.purpose Number _type.source Derived _type.container Matrix _type.contents Integer _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With r as refln _refln.hkl = [r.index_h, r.index_k, r.index_l] ; save_ save__refln.include_status _definition.id '_refln.include_status' loop_ _alias.definition_id '_refln.include_status' '_refln_include_status' '_refln_observed_status' '_refln.observed_status' '_refln.status' _definition.update 2013-03-07 _description.text ; Code indicating how the reflection was included in the refinement and R-factor calculations. ; _name.category_id refln _name.object_id include_status _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail o 'ob : within _reflns.threshold_expression; within d-res limits' < 'lt : without _reflns.threshold_expression; within d-res limits' - 'sa : systematically absent reflection due to symmetry' x 'du : deemed unreliable measurement -- not used' h 'hd : above _refine_ls.d_res_high' l 'ld : below _refine_ls.d_res_low' _enumeration.default o save_ save__refln.index_h _definition.id '_refln.index_h' loop_ _alias.definition_id '_refln.index_h' '_refln_index_h' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id refln _name.object_id index_h save_ save__refln.index_k _definition.id '_refln.index_k' loop_ _alias.definition_id '_refln.index_k' '_refln_index_k' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id refln _name.object_id index_k save_ save__refln.index_l _definition.id '_refln.index_l' loop_ _alias.definition_id '_refln.index_l' '_refln_index_l' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id refln _name.object_id index_l save_ save__refln.intensity_calc _definition.id '_refln.intensity_calc' loop_ _alias.definition_id '_refln.intensity_calc' '_refln_intensity_calc' _definition.update 2012-11-26 _description.text ; The intensity of the reflection calculated from the atom site data. ; _name.category_id refln _name.object_id intensity_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code none loop_ _method.purpose _method.expression Evaluation ; _refln.intensity_calc = _refln.F_squared_calc / _refln.Lp_factor ; save_ save__refln.intensity_meas _definition.id '_refln.intensity_meas' loop_ _alias.definition_id '_refln.intensity_meas' '_refln_intensity_meas' _definition.update 2013-04-11 _description.text ; The intensity of the reflection derived from the diffraction measurements. ; _name.category_id refln _name.object_id intensity_meas _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.: _units.code none save_ save__refln.intensity_meas_su _definition.id '_refln.intensity_meas_su' loop_ _alias.definition_id '_refln.intensity_meas_su' '_refln_intensity_meas_su' '_refln.intensity_sigma' '_refln_intensity_sigma' _definition.update 2013-01-23 _description.text ; standard uncertainty of the measured intensity. ; _name.category_id refln _name.object_id intensity_meas_su _name.linked_item_id '_refln.intensity_meas' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.: _units.code none save_ save__refln.Lp_factor _definition.id '_refln.Lp_factor' loop_ _alias.definition_id '_refln.Lp_factor' '_refln_Lp_factor' _definition.update 2012-11-26 _description.text ; The Lorentz-polarization factor appropriate for the instrument used to measure the diffraction intensity. This is applied to convert the net intensity into the measured F squared. ; _name.category_id refln _name.object_id Lp_factor _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.: _units.code none save_ save__refln.mean_path_length_tbar _definition.id '_refln.mean_path_length_tbar' loop_ _alias.definition_id '_refln.mean_path_length_tbar' '_refln_mean_path_length_tbar' _definition.update 2012-11-26 _description.text ; Mean path length through the crystal for this diffraction vector. ; _name.category_id refln _name.object_id mean_path_length_tbar _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save__refln.phase_calc _definition.id '_refln.phase_calc' loop_ _alias.definition_id '_refln.phase_calc' '_refln_phase_calc' _definition.update 2013-04-27 _description.text ; The phase of the calculated structure-factor. ; _name.category_id refln _name.object_id phase_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.:360. _units.code degrees loop_ _method.purpose _method.expression Evaluation ; phase = Atan2d ( _refln.B_calc, _refln.A_calc ) If(phase < 0.) _refln.phase_calc = phase + 360. Else _refln.phase_calc = phase ; save_ save__refln.phase_meas _definition.id '_refln.phase_meas' loop_ _alias.definition_id '_refln.phase_meas' '_refln_phase_meas' _definition.update 2012-11-26 _description.text ; The phase of the measured structure-factor. This may be derived from the atom site data if available or from the phase solution process prior to determination of the structure. ; _name.category_id refln _name.object_id phase_meas _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.:360. _units.code degrees save_ save__refln.refinement_status _definition.id '_refln.refinement_status' loop_ _alias.definition_id '_refln.refinement_status' '_refln_refinement_status' _definition.update 2012-11-26 _description.text ; Status code of reflection in the structure refinement process. ; _name.category_id refln _name.object_id refinement_status _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail incl 'included in ls process' excl 'excluded from ls process' extn 'excluded due to extinction' _enumeration.default incl save_ save__refln.scale_group_code _definition.id '_refln.scale_group_code' loop_ _alias.definition_id '_refln.scale_group_code' '_refln_scale_group_code' _definition.update 2012-11-26 _description.text ; Code identifying the scale (if there is more than one scale) used convert the measured structure factor to a common absolute value. ; _name.category_id refln _name.object_id scale_group_code _name.linked_item_id '_reflns_scale.group_code' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__refln.sin_theta_over_lambda _definition.id '_refln.sin_theta_over_lambda' loop_ _alias.definition_id '_refln.sin_theta_over_lambda' '_refln_sint/lambda' '_refln_sin_theta_over_lambda' '_refln.sint_over_lambda' _definition.update 2013-03-07 _description.text ; The (sin theta)/lambda value for this reflection. ; _name.category_id refln _name.object_id sin_theta_over_lambda _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_angstroms loop_ _method.purpose _method.expression Evaluation ; With r as refln h = r.hkl G = _cell.reciprocal_metric_tensor r.sin_theta_over_lambda = Sqrt ( h * G * h ) / 2. ; save_ save__refln.symmetry_epsilon _definition.id '_refln.symmetry_epsilon' loop_ _alias.definition_id '_refln.symmetry_epsilon' '_refln_symmetry_epsilon' _definition.update 2012-11-26 _description.text ; The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations. ; _name.category_id refln _name.object_id symmetry_epsilon _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _enumeration.range 1:48 save_ save__refln.symmetry_multiplicity _definition.id '_refln.symmetry_multiplicity' loop_ _alias.definition_id '_refln.symmetry_multiplicity' '_refln_symmetry_multiplicity' _definition.update 2012-11-26 _description.text ; The number of reflections symmetry-equivalent under the Laue symmetry to the present reflection. In the Laue symmetry, Friedel opposites (h k l and -h -k -l) are equivalent. Tables of symmetry-equivalent reflections are available in International Tables for Crystallography, Volume A (1987), section 10.2. ; _name.category_id refln _name.object_id symmetry_multiplicity _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _enumeration.range 1:48 save_ save__refln.wavelength _definition.id '_refln.wavelength' loop_ _alias.definition_id '_refln.wavelength' '_refln_wavelength' _definition.update 2012-11-26 _description.text ; The mean wavelength in angstroms of radiation used to measure this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method. ; _name.category_id refln _name.object_id wavelength _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__refln.wavelength_id _definition.id '_refln.wavelength_id' loop_ _alias.definition_id '_refln.wavelength_id' '_refln_wavelength_id' _definition.update 2012-11-26 _description.text ; Code identifying the wavelength in DIFFRN_RADIATION_WAVELENGTH list. ; _name.category_id refln _name.object_id wavelength_id _name.linked_item_id '_diffrn_radiation_wavelength.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_REFLNS _definition.id REFLNS _definition.scope Category _definition.class Set _definition.update 2012-11-26 _description.text ; The CATEGORY of data items used to specify parameters for the complete set of reflections used in the structure refinement process. Note that these parameters are often similar measures to those defined in the DIFFRN categories, but differ in that the parameters refer to the reduced/transformed reflections which have been used to refine the atom site data in the ATOM_SITE category. The DIFFRN definitions refer to the diffraction measurements and the raw reflection data. ; _name.category_id DIFFRACTION _name.object_id REFLNS save_ save__reflns.apply_dispersion_to_Fcalc _definition.id '_reflns.apply_dispersion_to_Fcalc' loop_ _alias.definition_id '_reflns.apply_dispersion_to_Fcalc' _definition.update 2013-04-28 _description.text ; Yes or No flag on whether the anomalous dispersion scattering components will be applied in the F_complex calculation. See _refln.F_complex ; _name.category_id reflns _name.object_id apply_dispersion_to_Fcalc _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Yes 'Apply dispersion' No 'Do not apply dispersion' _enumeration.default Yes save_ save__reflns.d_resolution_high _definition.id '_reflns.d_resolution_high' loop_ _alias.definition_id '_reflns.d_resolution_high' '_reflns_d_resolution_high' _definition.update 2012-11-26 _description.text ; Highest resolution for the final REFLN data set. This corresponds to the smallest interpanar d value. ; _name.category_id reflns _name.object_id d_resolution_high _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__reflns.d_resolution_low _definition.id '_reflns.d_resolution_low' loop_ _alias.definition_id '_reflns.d_resolution_low' '_reflns_d_resolution_low' _definition.update 2012-11-26 _description.text ; Lowest resolution for the final REFLN data set. This corresponds to the largest interpanar d value. ; _name.category_id reflns _name.object_id d_resolution_low _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__reflns.Friedel_coverage _definition.id '_reflns.Friedel_coverage' loop_ _alias.definition_id '_reflns.Friedel_coverage' '_reflns_Friedel_coverage' _definition.update 2012-11-26 _description.text ; The proportion of Friedel related reflections present in the number of the 'independent reflections' specified by the item _reflns.number_total. This proportion is calculated as the ratio: [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry) where, working from the @diffrn_refln_ list, N(Crystal class) is the number of reflections obtained on averaging under the symmetry of the crystal class N(Laue symmetry) is the number of reflections obtained on averaging under the Laue symmetry. (a) For centrosymmetric structures its value is necessarily equal to 0.0 as the crystal class is identical to the Laue symmetry. (b) For whole-sphere data for a crystal in the space group P1, _reflns.Friedel_coverage is equal to 1.0, as no reflection h k l is equivalent to -h -k -l in the crystal class and all Friedel pairs {h k l; -h -k -l} have been measured. (c) For whole-sphere data in space group Pmm2, the value will be < 1.0 because although reflections h k l and -h -k -l are not equivalent when h k l indices are non-zero, they are when l=0. (d) For a crystal in the group Pmm2 measurements of the two inequivalent octants h >= 0, k >=0, l lead to the same value as in (c), whereas measurements of the two equivalent octants h >= 0, k, l >= 0 will lead to a zero value for @reflns_Friedel_coverage. ; _name.category_id reflns _name.object_id Friedel_coverage _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save__reflns.Friedel_fraction_full _definition.id '_reflns.Friedel_fraction_full' loop_ _alias.definition_id '_reflns.Friedel_fraction_full' '_reflns_Friedel_fraction_full' _definition.update 2013-01-20 _description.text ; The ratio of Friedel pairs measured to _diffrn_reflns.theta_full to the number theoretically possible (ignoring reflections in centric projections and systematic absences throughout). In contrast to _reflns.Friedel_coverage this can take values in the full range 0 to 1 for any non-centrosymmetric space group, and so one can see at a glance how completely the Friedel pairs have been measured. For centrosymmetric space groups the value would be given as not-applicable '.' ; _name.category_id reflns _name.object_id Friedel_fraction_full _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save__reflns.Friedel_fraction_max _definition.id '_reflns.Friedel_fraction_max' loop_ _alias.definition_id '_reflns.Friedel_fraction_max' '_reflns_Friedel_fraction_max' _definition.update 2013-01-20 _description.text ; The ratio of Friedel pairs measured to _diffrn_reflns.theta_max to the number theoretically possible (ignoring reflections in centric projections and systematic absences throughout). In contrast to _reflns.Friedel_coverage this can take values in the full range 0 to 1 for any non-centrosymmetric space group, and so one can see at a glance how completely the Friedel pairs have been measured. For centrosymmetric space groups the value would be given as not-applicable '.' ; _name.category_id reflns _name.object_id Friedel_fraction_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save__reflns.limit_h_max _definition.id '_reflns.limit_h_max' loop_ _alias.definition_id '_reflns.limit_h_max' '_reflns_limit_h_max' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id reflns _name.object_id limit_h_max save_ save__reflns.limit_h_min _definition.id '_reflns.limit_h_min' loop_ _alias.definition_id '_reflns.limit_h_min' '_reflns_limit_h_min' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id reflns _name.object_id limit_h_min save_ save__reflns.limit_k_max _definition.id '_reflns.limit_k_max' loop_ _alias.definition_id '_reflns.limit_k_max' '_reflns_limit_k_max' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id reflns _name.object_id limit_k_max save_ save__reflns.limit_k_min _definition.id '_reflns.limit_k_min' loop_ _alias.definition_id '_reflns.limit_k_min' '_reflns_limit_k_min' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id reflns _name.object_id limit_k_min save_ save__reflns.limit_l_max _definition.id '_reflns.limit_l_max' loop_ _alias.definition_id '_reflns.limit_l_max' '_reflns_limit_l_max' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id reflns _name.object_id limit_l_max save_ save__reflns.limit_l_min _definition.id '_reflns.limit_l_min' loop_ _alias.definition_id '_reflns.limit_l_min' '_reflns_limit_l_min' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id reflns _name.object_id limit_l_min save_ save__reflns.limit_max _definition.id '_reflns.limit_max' loop_ _alias.definition_id '_reflns.limit_max' _definition.update 2013-01-15 _description.text ; Maximum Miller indices of refined diffraction reflections. ; _name.category_id reflns _name.object_id limit_max _type.purpose Number _type.source Assigned _type.container Matrix _type.contents Real _type.dimension [3] _units.code none loop_ _method.purpose _method.expression Evaluation ; With t as reflns _reflns.limit_max = [t.limit_h_max,t.limit_k_max,t.limit_l_max] ; save_ save__reflns.limit_min _definition.id '_reflns.limit_min' loop_ _alias.definition_id '_reflns.limit_min' _definition.update 2013-01-15 _description.text ; Minimum Miller indices of refined diffraction reflections. ; _name.category_id reflns _name.object_id limit_min _type.purpose Number _type.source Assigned _type.container Matrix _type.contents Real _units.code none _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With t as reflns _reflns.limit_min = [t.limit_h_min,t.limit_k_min,t.limit_l_min] ; save_ save__reflns.number_gt _definition.id '_reflns.number_gt' loop_ _alias.definition_id '_reflns.number_gt' '_reflns_number_gt' '_reflns_number_observed' '_reflns_number_obs' '_reflns.number_obs' _definition.update 2012-11-26 _description.text ; Count of reflections in the REFLN set (not the DIFFRN_REFLN set) which are significantly intense (see _reflns.threshold_expression). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending to the nature of the structure and the procedures used. ; _name.category_id reflns _name.object_id number_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: save_ save__reflns.number_total _definition.id '_reflns.number_total' loop_ _alias.definition_id '_reflns.number_total' '_reflns_number_total' '_reflns_number_all' '_reflns.number_all' _definition.update 2012-11-26 _description.text ; Number of reflections in the REFLN set (not the DIFFRN_REFLN set). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending to the nature of the structure and the procedures used. ; _name.category_id reflns _name.object_id number_total _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: save_ save__reflns.special_details _definition.id '_reflns.special_details' loop_ _alias.definition_id '_reflns.special_details' '_reflns_special_details' '_reflns.details' _definition.update 2012-11-26 _description.text ; Description of the properties of the REFLN reflection list that is not given in other data items. Should include details about the averaging of symmetry-equivalent reflections including Friedel pairs. ; _name.category_id reflns _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__reflns.threshold_expression _definition.id '_reflns.threshold_expression' loop_ _alias.definition_id '_reflns.threshold_expression' '_reflns_threshold_expression' '_reflns_observed_criterion' '_reflns.observed_criterion' _definition.update 2012-11-26 _description.text ; Description of the criterion used to classify a reflection as having a "significant intensity". This criterion is usually expressed in terms of a u(I) or u(F) threshold. "u" is the standard uncertainty. ; _name.category_id reflns _name.object_id threshold_expression _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case I>2u(I) save_ save_REFLNS_CLASS _definition.id REFLNS_CLASS _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which specify the properties of reflections in specific classes of reflections. ; _name.category_id REFLNS _name.object_id REFLNS_CLASS _category.key_id '_reflns_class.code' loop_ _category_key.name '_reflns_class.code' save_ save__reflns_class.code _definition.id '_reflns_class.code' loop_ _alias.definition_id '_reflns_class.code' '_reflns_class_code' _definition.update 2012-11-26 _description.text ; Code identifying a reflection class. ; _name.category_id reflns_class _name.object_id code _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case c1 save_ save__reflns_class.d_res_high _definition.id '_reflns_class.d_res_high' loop_ _alias.definition_id '_reflns_class.d_res_high' '_reflns_class_d_res_high' _definition.update 2012-11-26 _description.text ; Highest resolution for the reflections in this class. This corresponds to the smallest interpanar d value. ; _name.category_id reflns_class _name.object_id d_res_high _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__reflns_class.d_res_low _definition.id '_reflns_class.d_res_low' loop_ _alias.definition_id '_reflns_class.d_res_low' '_reflns_class_d_res_low' _definition.update 2012-11-26 _description.text ; Lowest resolution for the reflections in this class. This corresponds to the largest interpanar d value. ; _name.category_id reflns_class _name.object_id d_res_low _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__reflns_class.description _definition.id '_reflns_class.description' loop_ _alias.definition_id '_reflns_class.description' '_reflns_class_description' _definition.update 2012-11-26 _description.text ; Description of a reflection class. ; _name.category_id reflns_class _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'H0L0 common projection reflections' save_ save__reflns_class.number_gt _definition.id '_reflns_class.number_gt' loop_ _alias.definition_id '_reflns_class.number_gt' '_reflns_class_number_observed' '_reflns_class_number_gt' _definition.update 2012-11-26 _description.text ; Count of reflections in this REFLN class (not the DIFFRN_REFLN set) which are significantly intense (see _reflns.threshold_expression). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending to the nature of the structure and the procedures used. ; _name.category_id reflns_class _name.object_id number_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: save_ save__reflns_class.number_total _definition.id '_reflns_class.number_total' loop_ _alias.definition_id '_reflns_class.number_total' '_reflns_class_number_total' _definition.update 2012-11-26 _description.text ; Count of reflections in this REFLN class (not the DIFFRN_REFLN set). It may include Friedel equivalent reflections (those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending to the nature of the structure and the procedures used. ; _name.category_id reflns_class _name.object_id number_total _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: save_ save__reflns_class.R_factor_all _definition.id '_reflns_class.R_factor_all' loop_ _alias.definition_id '_reflns_class.R_factor_all' '_reflns_class_R_factor_all' _definition.update 2012-11-26 _description.text ; Residual factor for reflections in this class used in refinement. sum | F(meas) - F(calc) | R(F all) = ------------------------ sum | F(meas) | F(meas) = the measured structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; _name.category_id reflns_class _name.object_id R_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__reflns_class.R_factor_gt _definition.id '_reflns_class.R_factor_gt' loop_ _alias.definition_id '_reflns_class.R_factor_gt' '_reflns_class_R_factor_gt' '_reflns_class_R_factor_observed' _definition.update 2012-11-26 _description.text ; Residual factor for the reflections in this class judged significantly intense (i.e. greater than required by the _reflns.threshold_expression) and included in the refinement. sum | F(meas_gt) - F(calc) | R(F gt) = -------------------------------- sum | F(meas_gt) | F(meas) = the measured structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; _name.category_id reflns_class _name.object_id R_factor_gt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__reflns_class.R_Fsqd_factor _definition.id '_reflns_class.R_Fsqd_factor' loop_ _alias.definition_id '_reflns_class.R_Fsqd_factor' '_reflns_class_R_Fsqd_factor' _definition.update 2012-11-26 _description.text ; Residual factor R(F^2^) for reflections in this class judged significantly intense (i.e. greater than required by the _reflns.threshold_expression) and included in the refinement. sum | F(meas_gt)^2^ - F(calc)^2^ | R(Fsqd gt) = ------------------------------------ sum F(meas_gt)^2^ F(meas_gt)^2^ = square of the 'observed' structure-factor F(calc )^2^ = square of the calculated structure-factor and the sum is taken over the specified reflections ; _name.category_id reflns_class _name.object_id R_Fsqd_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__reflns_class.R_I_factor _definition.id '_reflns_class.R_I_factor' loop_ _alias.definition_id '_reflns_class.R_I_factor' '_reflns_class_R_I_factor' _definition.update 2012-11-26 _description.text ; Residual factor R(I) for reflections in this class judged significantly intense (i.e. greater than required by the _reflns.threshold_expression) and included in the refinement. sum | I(meas_gt) - I(calc) | R(I gt) = ---------------------------- sum | I(meas_gt) | I(meas_gt) = the net 'observed' intensity I(calc ) = the net calculated intensity and the sum is taken over the specified reflections ; _name.category_id reflns_class _name.object_id R_I_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__reflns_class.wR_factor_all _definition.id '_reflns_class.wR_factor_all' loop_ _alias.definition_id '_reflns_class.wR_factor_all' '_reflns_class_wR_factor_all' _definition.update 2012-11-26 _description.text ; For each reflection class, the weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------- ) ( sum w Y(meas)^2^ ) Y(meas) = the measured amplitudes specified by _refine_ls.structure_factor_coef Y(calc) = the calculated amplitudes specified by _refine_ls.structure_factor_coef w = the least-squares weights and the sum is taken over the reflections of this class. ; _name.category_id reflns_class _name.object_id wR_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_REFLNS_SCALE _definition.id REFLNS_SCALE _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which specify the scales needed to place measured structure factor coefficients on the same absolute scale. ; _name.category_id REFLNS _name.object_id REFLNS_SCALE _category.key_id '_reflns_scale.group_code' loop_ _category_key.name '_reflns_scale.group_code' save_ save__reflns_scale.group_code _definition.id '_reflns_scale.group_code' loop_ _alias.definition_id '_reflns_scale.group_code' '_reflns_scale_group_code' _definition.update 2012-11-26 _description.text ; Code identifying a reflection scale group. These names need not correspond to _diffrn_scale_group.code names. ; _name.category_id reflns_scale _name.object_id group_code _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__reflns_scale.meas_F _definition.id '_reflns_scale.meas_F' loop_ _alias.definition_id '_reflns_scale.meas_F' '_reflns_scale_meas_F' _definition.update 2012-11-26 _description.text ; Structure factor scale for this scale group. ; _name.category_id reflns_scale _name.object_id meas_F _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__reflns_scale.meas_F_squared _definition.id '_reflns_scale.meas_F_squared' loop_ _alias.definition_id '_reflns_scale.meas_F_squared' '_reflns_scale_meas_F_squared' _definition.update 2012-11-26 _description.text ; Structure factor squared scale for this scale group. ; _name.category_id reflns_scale _name.object_id meas_F_squared _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__reflns_scale.meas_intensity _definition.id '_reflns_scale.meas_intensity' loop_ _alias.definition_id '_reflns_scale.meas_intensity' '_reflns_scale_meas_intensity' _definition.update 2012-11-26 _description.text ; Net intensity scale for this scale group. ; _name.category_id reflns_scale _name.object_id meas_intensity _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_REFLNS_SHELL _definition.id REFLNS_SHELL _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which specify the information about reflections divided into shells bounded by d resolution limits. ; _name.category_id REFLNS _name.object_id REFLNS_SHELL _category.key_id '_reflns_shell.d_res_limits' loop_ _category_key.name '_reflns_shell.d_res_low' '_reflns_shell.d_res_high' save_ save__reflns_shell.d_res_high _definition.id '_reflns_shell.d_res_high' loop_ _alias.definition_id '_reflns_shell.d_res_high' '_reflns_shell_d_res_high' _definition.update 2012-11-26 _description.text ; Highest resolution for the reflections in this shell. This corresponds to the smallest interpanar d value. ; _name.category_id reflns_shell _name.object_id d_res_high _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__reflns_shell.d_res_limits _definition.id '_reflns_shell.d_res_limits' loop_ _alias.definition_id '_reflns_shell.d_res_limits' _definition.update 2012-11-26 _description.text ; Resolution for the reflections in this shell stored as the list of lowest and highest values. This is the category key. ; _name.category_id reflns_shell _name.object_id d_res_limits _type.purpose Number _type.source Derived _type.container List _type.contents Real _type.dimension [2] _units.code angstroms loop_ _method.purpose _method.expression Evaluation ; With s as reflns_shell _reflns_shell.d_res_limits = [ s.d_res_low, s.d_res_high ] ; save_ save__reflns_shell.d_res_low _definition.id '_reflns_shell.d_res_low' loop_ _alias.definition_id '_reflns_shell.d_res_low' '_reflns_shell_d_res_low' _definition.update 2012-11-26 _description.text ; Lowest resolution for the reflections in this shell. This corresponds to the largest interpanar d value. ; _name.category_id reflns_shell _name.object_id d_res_low _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__reflns_shell.meanI_over_suI_all _definition.id '_reflns_shell.meanI_over_suI_all' loop_ _alias.definition_id '_reflns_shell.meanI_over_suI_all' '_reflns_shell_meanI_over_uI_all' '_reflns_shell_meanI_over_sigI_all' '_reflns_shell.meanI_over_sigI_all' '_reflns_shell.meanI_over_uI_all' _definition.update 2012-11-26 _description.text ; Ratio of the mean intensity in a shell to the mean standard uncertainty of the intensities in the shell. ; _name.category_id reflns_shell _name.object_id meanI_over_suI_all _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0: _units.code none save_ save__reflns_shell.meanI_over_suI_gt _definition.id '_reflns_shell.meanI_over_suI_gt' loop_ _alias.definition_id '_reflns_shell.meanI_over_suI_gt' '_reflns_shell_meanI_over_sigI_obs' '_reflns_shell.meanI_over_sigI_obs' '_reflns_shell.meanI_over_sigI_gt' '_reflns_shell_meanI_over_sigI_gt' '_reflns_shell.meanI_over_uI_gt' '_reflns_shell_meanI_over_uI_gt' _definition.update 2012-11-26 _description.text ; Ratio of the mean intensity of significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean standard uncertainty of the intensities in the shell. ; _name.category_id reflns_shell _name.object_id meanI_over_suI_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0: _units.code none save_ save__reflns_shell.number_measured_all _definition.id '_reflns_shell.number_measured_all' loop_ _alias.definition_id '_reflns_shell.number_measured_all' '_reflns_shell_number_measured_all' _definition.update 2012-11-26 _description.text ; Total count of reflections measured for this resolution shell. ; _name.category_id reflns_shell _name.object_id number_measured_all _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: save_ save__reflns_shell.number_measured_gt _definition.id '_reflns_shell.number_measured_gt' loop_ _alias.definition_id '_reflns_shell.number_measured_gt' '_reflns_shell_number_measured_obs' '_reflns_shell.number_measured_obs' '_reflns_shell_number_measured_gt' _definition.update 2012-11-26 _description.text ; Number of reflections measured for this resolution shell which are significantly intense (see _reflns.threshold_expression). ; _name.category_id reflns_shell _name.object_id number_measured_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: save_ save__reflns_shell.number_possible _definition.id '_reflns_shell.number_possible' loop_ _alias.definition_id '_reflns_shell.number_possible' '_reflns_shell_number_possible' '_reflns_shell.number_possible_all' _definition.update 2012-11-26 _description.text ; Count of symmetry-unique reflections possible in this reflection shell. ; _name.category_id reflns_shell _name.object_id number_possible _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: save_ save__reflns_shell.number_unique_all _definition.id '_reflns_shell.number_unique_all' loop_ _alias.definition_id '_reflns_shell.number_unique_all' '_reflns_shell_number_unique_all' _definition.update 2012-11-26 _description.text ; Count of symmetry-unique reflections present in this reflection shell. ; _name.category_id reflns_shell _name.object_id number_unique_all _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: save_ save__reflns_shell.number_unique_gt _definition.id '_reflns_shell.number_unique_gt' loop_ _alias.definition_id '_reflns_shell.number_unique_gt' '_reflns_shell_number_unique_gt' '_reflns_shell_number_unique_obs' '_reflns_shell.number_unique_obs' _definition.update 2012-11-26 _description.text ; Number of symmetry-unique reflections present in this reflection shell which are significantly intense (see _reflns.threshold_expression). ; _name.category_id reflns_shell _name.object_id number_unique_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: save_ save__reflns_shell.percent_possible_all _definition.id '_reflns_shell.percent_possible_all' loop_ _alias.definition_id '_reflns_shell.percent_possible_all' '_reflns_shell_percent_possible_all' _definition.update 2012-11-26 _description.text ; Percentage of reflections present in this shell over that possible. ; _name.category_id reflns_shell _name.object_id percent_possible_all _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:100.0 _units.code none save_ save__reflns_shell.percent_possible_gt _definition.id '_reflns_shell.percent_possible_gt' loop_ _alias.definition_id '_reflns_shell.percent_possible_gt' '_reflns_shell_percent_possible_gt' '_reflns_shell_percent_possible_obs' '_reflns_shell.percent_possible_obs' _definition.update 2012-11-26 _description.text ; Percentage of reflections present in this shell which are significantly intense (see _reflns.threshold_expression), over that possible. ; _name.category_id reflns_shell _name.object_id percent_possible_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:100.0 _units.code none save_ save__reflns_shell.Rmerge_F_all _definition.id '_reflns_shell.Rmerge_F_all' loop_ _alias.definition_id '_reflns_shell.Rmerge_F_all' '_reflns_shell_Rmerge_F_all' _definition.update 2012-11-26 _description.text ; Rmerge(F) for all reflections in a given shell. sum~i~ ( sum~j~ | F~j~ - | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ ) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; _name.category_id reflns_shell _name.object_id Rmerge_F_all _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__reflns_shell.Rmerge_F_gt _definition.id '_reflns_shell.Rmerge_F_gt' loop_ _alias.definition_id '_reflns_shell.Rmerge_F_gt' '_reflns_shell_Rmerge_F_obs' '_reflns_shell.Rmerge_F_obs' '_reflns_shell_Rmerge_F_gt' _definition.update 2012-11-26 _description.text ; Rmerge(F) for reflections in a shell which are significantly intense (see _reflns.threshold_expression). The residual merge expression is shown in the _reflns_shell.Rmerge_F_all definition. ; _name.category_id reflns_shell _name.object_id Rmerge_F_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__reflns_shell.Rmerge_I_all _definition.id '_reflns_shell.Rmerge_I_all' loop_ _alias.definition_id '_reflns_shell.Rmerge_I_all' '_reflns_shell_Rmerge_I_all' _definition.update 2012-11-26 _description.text ; Rmerge(I) for all reflections in a given shell. sum~i~ ( sum~j~ | I~j~ - | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; _name.category_id reflns_shell _name.object_id Rmerge_I_all _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__reflns_shell.Rmerge_I_gt _definition.id '_reflns_shell.Rmerge_I_gt' loop_ _alias.definition_id '_reflns_shell.Rmerge_I_gt' '_reflns_shell_Rmerge_I_obs' '_reflns_shell.Rmerge_I_obs' '_reflns_shell_Rmerge_I_gt' _definition.update 2012-11-26 _description.text ; Rmerge(I) for reflections in a shell which are significantly intense (see _reflns.threshold_expression). The residual merge expression is shown in the _reflns_shell.Rmerge_I_all definition. ; _name.category_id reflns_shell _name.object_id Rmerge_I_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_EXPTL _definition.id EXPTL _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to specify the experimental work prior to diffraction measurements. These include crystallization crystal measurements and absorption-correction techniques used.. ; _name.category_id CIF_CORE _name.object_id EXPTL save_ save__exptl.crystals_number _definition.id '_exptl.crystals_number' loop_ _alias.definition_id '_exptl.crystals_number' '_exptl_crystals_number' _definition.update 2012-11-22 _description.text ; Total number of crystals used in the measurement of intensities. ; _name.category_id exptl _name.object_id crystals_number _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 1: _enumeration.default 1 save_ save__exptl.method _definition.id '_exptl.method' loop_ _alias.definition_id '_exptl.method' _definition.update 2014-06-12 _description.text ; The method used in the experiment. ; _name.category_id exptl _name.object_id method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'single-crystal x-ray diffraction' 'single-crystal neutron diffraction' 'single-crystal electron diffraction' 'fiber x-ray diffraction' 'fiber neutron diffraction' 'fiber electron diffraction' 'single-crystal joint x-ray and neutron diffraction' 'single-crystal joint x-ray and electron diffraction' 'solution nmr' 'solid-state nmr' 'theoretical model' other save_ save__exptl.method_details _definition.id '_exptl.method_details' loop_ _alias.definition_id '_exptl.method_details' _definition.update 2014-06-12 _description.text ; A description of special aspects of the experimental method. ; _name.category_id exptl _name.object_id method_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case '29 structures' 'minimized average structure' save_ save__exptl.special_details _definition.id '_exptl.special_details' loop_ _alias.definition_id '_exptl.special_details' '_exptl_special_details' '_exptl.details' _definition.update 2012-11-22 _description.text ; Details of the experiment prior to intensity measurement. See also _exptl_crystal.preparation ; _name.category_id exptl _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__exptl.transmission_factor_max _definition.id '_exptl.transmission_factor_max' loop_ _alias.definition_id '_exptl.transmission_factor_max' '_exptl_transmission_factor_max' _definition.update 2013-04-11 _description.text ; The calculated maximum value of the transmission factor for the specimen. Its value does not include the effects of absorption in the specimen mount. The presence of this item does not imply that the structure factors have been corrected for absorption. For the applied correction see _exptl_absorpt.correction_T_max. ; _name.category_id exptl _name.object_id transmission_factor_max _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save__exptl.transmission_factor_min _definition.id '_exptl.transmission_factor_min' loop_ _alias.definition_id '_exptl.transmission_factor_min' '_exptl_transmission_factor_min' _definition.update 2013-04-11 _description.text ; The calculated minimum value of the transmission factor for the specimen. Its value does not include the effects of absorption in the specimen mount. The presence of this item does not imply that the structure factors have been corrected for absorption. For the applied correction see _exptl_absorpt.correction_T_max. ; _name.category_id exptl _name.object_id transmission_factor_min _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_CELL _definition.id CELL _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to describe the parameters of the crystal unit cell and their measurement. ; _name.category_id EXPTL _name.object_id CELL save_ save__cell.atomic_mass _definition.id '_cell.atomic_mass' loop_ _alias.definition_id '_cell.atomic_mass' _definition.update 2012-11-22 _description.text ; Atomic mass of the contents of the unit cell. This calculated from the atom sites present in the ATOM_TYPE list, rather than the ATOM_SITE lists of atoms in the refined model. ; _name.category_id cell _name.object_id atomic_mass _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code dalton loop_ _method.purpose _method.expression Evaluation ; mass = 0. Loop t as atom_type { mass += t.number_in_cell * t.atomic_mass } _cell.atomic_mass = mass ; save_ save__cell.formula_units_Z _definition.id '_cell.formula_units_Z' loop_ _alias.definition_id '_cell.formula_units_Z' '_cell_formula_units_Z' _definition.update 2012-11-22 _description.text ; The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum. ; _name.category_id cell _name.object_id formula_units_Z _type.purpose Number _type.source Assigned _type.container Single _type.contents Count _enumeration.range 1: save_ save__cell.metric_tensor _definition.id '_cell.metric_tensor' loop_ _alias.definition_id '_cell.metric_tensor' _definition.update 2012-11-22 _description.text ; The direct space (covariant) metric tensor used to transform vectors and coordinates from real (direct) to reciprocal space. ; _name.category_id cell _name.object_id metric_tensor _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; with c as cell _cell.metric_tensor = [[ c.vector_a*c.vector_a, c.vector_a*c.vector_b, c.vector_a*c.vector_c ], [ c.vector_b*c.vector_a, c.vector_b*c.vector_b, c.vector_b*c.vector_c ], [ c.vector_c*c.vector_a, c.vector_c*c.vector_b, c.vector_c*c.vector_c ]] ; save_ save__cell.orthogonal_matrix _definition.id '_cell.orthogonal_matrix' loop_ _alias.definition_id '_cell.orthogonal_matrix' _definition.update 2012-11-22 _description.text ; Orthogonal matrix of the crystal unit cell. Definition uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ. ; _name.category_id cell _name.object_id orthogonal_matrix _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; With c as cell _cell.orthogonal_matrix = [ [ c.length_a*Sind(c.angle_beta)*Sind(c.reciprocal_angle_gamma), 0, 0 ], [ -c.length_a*Sind(c.angle_beta)*Cosd(c.reciprocal_angle_gamma), c.length_b*Sind(c.angle_alpha), 0 ], [ c.length_a*Cosd(c.angle_beta), c.length_b*Cosd(c.angle_alpha), c.length_c ]] ; save_ save__cell.special_details _definition.id '_cell.special_details' loop_ _alias.definition_id '_cell.special_details' '_cell_special_details' '_cell.details' _definition.update 2012-11-22 _description.text ; Description of special aspects of the cell choice, noting possible alternative settings. ; _name.category_id cell _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__cell.volume _definition.id '_cell.volume' loop_ _alias.definition_id '_cell.volume' '_cell_volume' _definition.update 2013-03-07 _description.text ; Volume of the crystal unit cell. ; _name.category_id cell _name.object_id volume _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_cubed loop_ _method.purpose _method.expression Evaluation ; With c as cell _cell.volume = c.vector_a * ( c.vector_b ^ c.vector_c ) ; save_ save__cell.volume_su _definition.id '_cell.volume_su' loop_ _alias.definition_id '_cell.volume_su' '_cell_volume_su' '_cell.volume_esd' _definition.update 2014-06-08 _description.text ; Standard uncertainty of the volume of the crystal unit cell. ; _name.category_id cell _name.object_id volume_su _name.linked_item_id '_cell.volume' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_cubed save_ save__cell.angle_alpha _definition.id '_cell.angle_alpha' loop_ _alias.definition_id '_cell_angle_alpha' '_cell.angle_alpha' _import.get [{'save':cell_angle 'file':templ_attr.cif}] _name.category_id cell _name.object_id angle_alpha save_ save__cell.angle_alpha_su _definition.id '_cell.angle_alpha_su' loop_ _alias.definition_id '_cell_angle_alpha_su' '_cell.angle_alpha_esd' _import.get [{'save':cell_angle_su 'file':templ_attr.cif}] _name.category_id cell _name.object_id angle_alpha_su _name.linked_item_id '_cell.angle_alpha' save_ save__cell.angle_beta _definition.id '_cell.angle_beta' loop_ _alias.definition_id '_cell_angle_beta' '_cell.angle_beta' _import.get [{'save':cell_angle 'file':templ_attr.cif}] _name.category_id cell _name.object_id angle_beta save_ save__cell.angle_beta_su _definition.id '_cell.angle_beta_su' loop_ _alias.definition_id '_cell_angle.beta_su' '_cell_angle_beta_su' '_cell.angle_beta_esd' _import.get [{'save':cell_angle_su 'file':templ_attr.cif}] _name.category_id cell _name.object_id angle_beta_su _name.linked_item_id '_cell.angle_beta' save_ save__cell.angle_gamma _definition.id '_cell.angle_gamma' loop_ _alias.definition_id '_cell_angle_gamma' '_cell.angle_gamma' _import.get [{'save':cell_angle 'file':templ_attr.cif}] _name.category_id cell _name.object_id angle_gamma save_ save__cell.angle_gamma_su _definition.id '_cell.angle_gamma_su' loop_ _alias.definition_id '_cell_angle.gamma_su' '_cell_angle_gamma_su' '_cell.angle_gamma_esd' _import.get [{'save':cell_angle_su 'file':templ_attr.cif}] _name.category_id cell _name.object_id angle_gamma_su _name.linked_item_id '_cell.angle_gamma' save_ save__cell.length_a _definition.id '_cell.length_a' loop_ _alias.definition_id '_cell_length_a' '_cell.length_a' _import.get [{'save':cell_length 'file':templ_attr.cif}] _name.category_id cell _name.object_id length_a save_ save__cell.length_a_su _definition.id '_cell.length_a_su' loop_ _alias.definition_id '_cell_length_a_su' '_cell.length_a_esd' _import.get [{'save':cell_length_su 'file':templ_attr.cif}] _name.category_id cell _name.object_id length_a_su _name.linked_item_id '_cell.length_a' save_ save__cell.length_b _definition.id '_cell.length_b' loop_ _alias.definition_id '_cell_length_b' '_cell.length_b' _import.get [{'save':cell_length 'file':templ_attr.cif}] _name.category_id cell _name.object_id length_b save_ save__cell.length_b_su _definition.id '_cell.length_b_su' loop_ _alias.definition_id '_cell_length_b_su' '_cell.length_b_esd' _import.get [{'save':cell_length_su 'file':templ_attr.cif}] _name.category_id cell _name.object_id length_b_su _name.linked_item_id '_cell.length_b' save_ save__cell.length_c _definition.id '_cell.length_c' loop_ _alias.definition_id '_cell_length_c' '_cell.length_c' _import.get [{'save':cell_length 'file':templ_attr.cif}] _name.category_id cell _name.object_id length_c save_ save__cell.length_c_su _definition.id '_cell.length_c_su' loop_ _alias.definition_id '_cell_length_c_su' '_cell.length_c_esd' _import.get [{'save':cell_length_su 'file':templ_attr.cif}] _name.category_id cell _name.object_id length_c_su _name.linked_item_id '_cell.length_c' save_ save_CELL_MEASUREMENT _definition.id CELL_MEASUREMENT _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to describe the angles between the axes in the crystal unit cell. ; _name.category_id CELL _name.object_id CELL_MEASUREMENT save_ save__cell_measurement.pressure _definition.id '_cell_measurement.pressure' loop_ _alias.definition_id '_cell_measurement.pressure' '_cell_measurement_pressure' _definition.update 2012-11-22 _description.text ; The pressure at which the unit-cell parameters were measured (not the pressure used to synthesize the sample). ; _name.category_id cell_measurement _name.object_id pressure _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilopascals save_ save__cell_measurement.pressure_su _definition.id '_cell_measurement.pressure_su' loop_ _alias.definition_id '_cell_measurement.pressure_su' '_cell_measurement_pressure_su' '_cell_measurement.pressure_esd' _definition.update 2014-06-08 _description.text ; The standard uncertainty value that the temperature of the pressure at which the unit-cell parameters were measured ; _name.category_id cell_measurement _name.object_id pressure_su _name.linked_item_id '_cell_measurement.pressure' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilopascals save_ save__cell_measurement.radiation _definition.id '_cell_measurement.radiation' loop_ _alias.definition_id '_cell_measurement.radiation' '_cell_measurement_radiation' _definition.update 2012-11-22 _description.text ; Description of the radiation used to measure the unit-cell data. ; _name.category_id cell_measurement _name.object_id radiation _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case neutron 'X-ray tube' synchrotron save_ save__cell_measurement.reflns_used _definition.id '_cell_measurement.reflns_used' loop_ _alias.definition_id '_cell_measurement.reflns_used' '_cell_measurement_reflns_used' _definition.update 2012-11-22 _description.text ; Total number of reflections used to determine the unit cell. The reflections may be specified as cell_measurement_refln items. ; _name.category_id cell_measurement _name.object_id reflns_used _type.purpose Number _type.source Assigned _type.container Single _type.contents Count _enumeration.range 3: save_ save__cell_measurement.temperature _definition.id '_cell_measurement.temperature' loop_ _alias.definition_id '_cell_measurement.temperature' '_cell_measurement_temperature' '_cell_measurement_temp' '_cell_measurement.temp' _definition.update 2012-11-22 _description.text ; The temperature at which the unit-cell parameters were measured (not the temperature of synthesis). ; _name.category_id cell_measurement _name.object_id temperature _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__cell_measurement.temperature_su _definition.id '_cell_measurement.temperature_su' loop_ _alias.definition_id '_cell_measurement.temperature_su' '_cell_measurement_temp_su' '_cell_measurement.temp_esd' _definition.update 2012-11-22 _description.text ; The standard uncertainty value that the temperature of the unit-cell parameters were measured ; _name.category_id cell_measurement _name.object_id temperature_su _name.linked_item_id '_cell_measurement.temperature' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__cell_measurement.theta_max _definition.id '_cell_measurement.theta_max' loop_ _alias.definition_id '_cell_measurement.theta_max' '_cell_measurement_theta_max' _definition.update 2012-11-22 _description.text ; Maximum theta scattering angle of reflections used to measure the crystal unit cell. ; _name.category_id cell_measurement _name.object_id theta_max _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save__cell_measurement.theta_min _definition.id '_cell_measurement.theta_min' loop_ _alias.definition_id '_cell_measurement.theta_min' '_cell_measurement_theta_min' _definition.update 2012-11-22 _description.text ; Minimum theta scattering angle of reflections used to measure the crystal unit cell. ; _name.category_id cell_measurement _name.object_id theta_min _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save__cell_measurement.wavelength _definition.id '_cell_measurement.wavelength' loop_ _alias.definition_id '_cell_measurement.wavelength' '_cell_measurement_wavelength' _definition.update 2012-11-22 _description.text ; Wavelength of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be the same as that given in _diffrn_radiation_wavelength.value ; _name.category_id cell_measurement _name.object_id wavelength _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_CELL_MEASUREMENT_REFLN _definition.id CELL_MEASUREMENT_REFLN _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to describe the reflection data used in the measurement of the crystal unit cell. ; _name.category_id CELL_MEASUREMENT _name.object_id CELL_MEASUREMENT_REFLN _category.key_id '_cell_measurement_refln.hkl' loop_ _category_key.name '_cell_measurement_refln.index_h' '_cell_measurement_refln.index_k' '_cell_measurement_refln.index_l' save_ save__cell_measurement_refln.hkl _definition.id '_cell_measurement_refln.hkl' loop_ _alias.definition_id '_cell_measurement_refln.hkl' _definition.update 2012-11-22 _description.text ; Miller indices of a reflection used to measure the unit cell. ; _name.category_id cell_measurement_refln _name.object_id hkl _type.purpose Number _type.source Derived _type.container Matrix _type.contents Integer _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With c as cell_measurement_refln _cell_measurement_refln.hkl = [c.index_h, c.index_k, c.index_l] ; save_ save__cell_measurement_refln.index_h _definition.id '_cell_measurement_refln.index_h' loop_ _alias.definition_id '_cell_measurement_refln.index_h' '_cell_measurement_refln_index_h' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id cell_measurement_refln _name.object_id index_h save_ save__cell_measurement_refln.index_k _definition.id '_cell_measurement_refln.index_k' loop_ _alias.definition_id '_cell_measurement_refln.index_k' '_cell_measurement_refln_index_k' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id cell_measurement_refln _name.object_id index_k save_ save__cell_measurement_refln.index_l _definition.id '_cell_measurement_refln.index_l' loop_ _alias.definition_id '_cell_measurement_refln.index_l' '_cell_measurement_refln_index_l' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id cell_measurement_refln _name.object_id index_l save_ save__cell_measurement_refln.theta _definition.id '_cell_measurement_refln.theta' loop_ _alias.definition_id '_cell_measurement_refln.theta' '_cell_measurement_refln_theta' _definition.update 2012-11-22 _description.text ; Theta angle of reflection used to measure the crystal unit cell. ; _name.category_id cell_measurement_refln _name.object_id theta _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save__cell.convert_Uij_to_betaij _definition.id '_cell.convert_Uij_to_betaij' _definition.update 2016-09-08 _description.text ; The reciprocal space matrix for converting the U(ij) matrix of atomic displacement parameters to a dimensionless beta(IJ) matrix. The adp factor in a structure factor expression: t = exp -2pi**2 ( U11 h h a* a* + ...... 2 U23 k l b* c* ) t = exp - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* ) = exp - ( beta11 h h + ............ 2 beta23 k l ) The conversion of the U or B matrices to the beta matrix beta = C U C = C B C /8pi**2 where C is conversion matrix defined here. ; _name.category_id cell _name.object_id convert_Uij_to_betaij _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; With c as cell _cell.convert_Uij_to_betaij = \ 1.4142 * Pi * Matrix([[ c.reciprocal_length_a, 0, 0 ], [ 0, c.reciprocal_length_b, 0 ], [ 0, 0, c.reciprocal_length_c ]]) ; save_ save__cell.convert_Uiso_to_Uij _definition.id '_cell.convert_Uiso_to_Uij' _definition.update 2016-09-08 _description.text ; The reciprocal space matrix for converting the isotropic Uiso atomic displacement parameter to the anisotropic matrix Uij. | 1 cos(gamma*) cos(beta*) | U[i,j] = Uiso * | cos(gamma*) 1 cos(alpha*) | | cos(beta*) cos(alpha*) 1 | ; _name.category_id cell _name.object_id convert_Uiso_to_Uij _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; With c as cell _cell.convert_Uiso_to_Uij = \ [[ 1., Cosd(c.reciprocal_angle_gamma), Cosd(c.reciprocal_angle_beta) ], [ Cosd(c.reciprocal_angle_gamma), 1., Cosd(c.reciprocal_angle_alpha) ], [ Cosd(c.reciprocal_angle_beta), Cosd(c.reciprocal_angle_alpha), 1. ]] ; save_ save__cell.reciprocal_metric_tensor _definition.id '_cell.reciprocal_metric_tensor' _definition.update 2016-09-08 _description.text ; The reciprocal (contravariant) metric tensor used to transform vectors and coordinates from reciprocal space to real (direct) space. ; _name.category_id cell _name.object_id reciprocal_metric_tensor _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; with c as cell _cell.reciprocal_metric_tensor = [ [ c.reciprocal_vector_a*c.reciprocal_vector_a, c.reciprocal_vector_a*c.reciprocal_vector_b, c.reciprocal_vector_a*c.reciprocal_vector_c ], [ c.reciprocal_vector_b*c.reciprocal_vector_a, c.reciprocal_vector_b*c.reciprocal_vector_b, c.reciprocal_vector_b*c.reciprocal_vector_c ], [ c.reciprocal_vector_c*c.reciprocal_vector_a, c.reciprocal_vector_c*c.reciprocal_vector_b, c.reciprocal_vector_c*c.reciprocal_vector_c ]] ; save_ save__cell.reciprocal_orthogonal_matrix _definition.id '_cell.reciprocal_orthogonal_matrix' _definition.update 2016-09-08 _description.text ; Orthogonal matrix of the reciprocal space. The matrix may be used to transform the non-orthogonal vector h = (h,k,l) into the orthogonal indices p = (p,q,r) M h = p ; _name.category_id cell _name.object_id reciprocal_orthogonal_matrix _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; _cell.reciprocal_orthogonal_matrix = Inverse( Transpose( _cell.orthogonal_matrix )) ; save_ save__cell.reciprocal_angle_alpha _definition.id '_cell.reciprocal_angle_alpha' loop_ _alias.definition_id '_cell_reciprocal_angle_alpha' '_cell.reciprocal_angle_alpha' _definition.update 2013-01-18 _description.text ; Reciprocal of the angle between _cell.length_b and _cell.length_c. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; _name.category_id cell _name.object_id reciprocal_angle_alpha _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.:180. _units.code degrees loop_ _method.purpose _method.expression Evaluation ; With c as cell _cell.reciprocal_angle_alpha = Acosd( (Cosd(c.angle_beta)*Cosd(c.angle_gamma)-Cosd(c.angle_alpha))/(Sind(c.angle_beta)*Sind(c.angle_gamma))) ; save_ save__cell.reciprocal_angle_alpha_su _definition.id '_cell.reciprocal_angle_alpha_su' loop_ _alias.definition_id '_cell_reciprocal_angle_alpha_su' '_cell.reciprocal_angle_alpha_esd' _definition.update 2013-01-18 _description.text ; Standard Uncertainty of the Reciprocal of the angle between _cell.length_b and _cell.length_c. ; _name.category_id cell _name.object_id reciprocal_angle_alpha_su _name.linked_item_id '_cell.reciprocal_angle_alpha' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.:180. _units.code degrees save_ save__cell.reciprocal_angle_beta _definition.id '_cell.reciprocal_angle_beta' loop_ _alias.definition_id '_cell_reciprocal_angle_beta' '_cell.reciprocal_angle_beta' _definition.update 2013-01-18 _description.text ; Reciprocal of the angle between _cell.length_a and _cell.length_c. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; _name.category_id cell _name.object_id reciprocal_angle_beta _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.:180. _units.code degrees loop_ _method.purpose _method.expression Evaluation ; With c as cell _cell.reciprocal_angle_beta = Acosd( (Cosd(c.angle_alpha)*Cosd(c.angle_gamma)-Cosd(c.angle_beta))/(Sind(c.angle_alpha)*Sind(c.angle_gamma))) ; save_ save__cell.reciprocal_angle_beta_su _definition.id '_cell.reciprocal_angle_beta_su' loop_ _alias.definition_id '_cell_reciprocal_angle_beta_su' '_cell.reciprocal_angle_beta_esd' _definition.update 2013-01-18 _description.text ; Standard Uncertainty of the Reciprocal of the angle between _cell.length_a and _cell.length_c. ; _name.category_id cell _name.object_id reciprocal_angle_beta_su _name.linked_item_id '_cell.reciprocal_angle_beta' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.:180. _units.code degrees save_ save__cell.reciprocal_angle_gamma _definition.id '_cell.reciprocal_angle_gamma' loop_ _alias.definition_id '_cell_reciprocal_angle_gamma' '_cell.reciprocal_angle_gamma' _definition.update 2016-09-09 _description.text ; Reciprocal of the angle between _cell.length_a and _cell.length_b. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; _name.category_id cell _name.object_id reciprocal_angle_gamma _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.:180. _units.code degrees loop_ _method.purpose _method.expression Evaluation ; With c as cell _cell.reciprocal_angle_gamma = Acosd( (Cosd(c.angle_alpha)*Cosd(c.angle_beta)-Cosd(c.angle_gamma))/(Sind(c.angle_alpha)*Sind(c.angle_beta))) ; save_ save__cell.reciprocal_angle_gamma_su _definition.id '_cell.reciprocal_angle_gamma_su' loop_ _alias.definition_id '_cell_reciprocal_angle_gamma_su' '_cell.reciprocal_angle_gamma_esd' _definition.update 2013-01-18 _description.text ; Standard Uncertainty of the Reciprocal of the angle between _cell.length_a and _cell.length_b. ; _name.category_id cell _name.object_id reciprocal_angle_gamma_su _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.:180. _units.code degrees save_ save__cell.reciprocal_length_a _definition.id '_cell.reciprocal_length_a' loop_ _alias.definition_id '_cell_reciprocal_length_a' '_cell.reciprocal_length_a' _definition.update 2012-11-22 _description.text ; Reciprocal of the _cell.length_a. ; _name.category_id cell _name.object_id reciprocal_length_a _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code reciprocal_angstroms loop_ _method.purpose _method.expression Evaluation ; _cell.reciprocal_length_a = Norm ( _cell.reciprocal_vector_a ) ; save_ save__cell.reciprocal_length_a_su _definition.id '_cell.reciprocal_length_a_su' loop_ _alias.definition_id '_cell_reciprocal_length_a_su' '_cell.reciprocal_length_a_esd' _definition.update 2012-11-22 _description.text ; Standard Uncertainty of the reciprocal of the _cell.length_a. ; _name.category_id cell _name.object_id reciprocal_length_a_su _name.linked_item_id '_cell.reciprocal_length_a' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.: _units.code reciprocal_angstroms save_ save__cell.reciprocal_length_b _definition.id '_cell.reciprocal_length_b' loop_ _alias.definition_id '_cell_reciprocal_length_b' '_cell.reciprocal_length_b' _definition.update 2012-11-22 _description.text ; Reciprocal of the _cell.length_b. ; _name.category_id cell _name.object_id reciprocal_length_b _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code reciprocal_angstroms loop_ _method.purpose _method.expression Evaluation ; _cell.reciprocal_length_b = Norm ( _cell.reciprocal_vector_b ) ; save_ save__cell.reciprocal_length_b_su _definition.id '_cell.reciprocal_length_b_su' loop_ _alias.definition_id '_cell_reciprocal_length_b_su' '_cell.reciprocal_length_b_esd' _definition.update 2012-11-22 _description.text ; Standard Uncertainty of the reciprocal of the _cell.length_b. ; _name.category_id cell _name.object_id reciprocal_length_b_su _name.linked_item_id '_cell.reciprocal_length_b' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.: _units.code reciprocal_angstroms save_ save__cell.reciprocal_length_c _definition.id '_cell.reciprocal_length_c' loop_ _alias.definition_id '_cell_reciprocal_length_c' '_cell.reciprocal_length_c' _definition.update 2012-11-22 _description.text ; Reciprocal of the _cell.length_c. ; _name.category_id cell _name.object_id reciprocal_length_c _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code reciprocal_angstroms loop_ _method.purpose _method.expression Evaluation ; _cell.reciprocal_length_c = Norm ( _cell.reciprocal_vector_c ) ; save_ save__cell.reciprocal_length_c_su _definition.id '_cell.reciprocal_length_c_su' loop_ _alias.definition_id '_cell_reciprocal_length_c_su' '_cell.reciprocal_length_c_esd' _definition.update 2012-11-22 _description.text ; Standard Uncertainty of the reciprocal of the _cell.length_c. ; _name.category_id cell _name.object_id reciprocal_length_c_su _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code reciprocal_angstroms save_ save__cell.reciprocal_vector_a _definition.id '_cell.reciprocal_vector_a' _definition.update 2012-11-22 _description.text ; Reciprocal of the _cell.vector_a. ; _name.category_id cell _name.object_id reciprocal_vector_a _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With c as cell _cell.reciprocal_vector_a = c.vector_b ^ c.vector_c / _cell.volume ; save_ save__cell.reciprocal_vector_b _definition.id '_cell.reciprocal_vector_b' _definition.update 2012-11-22 _description.text ; Reciprocal of the _cell.vector_b. ; _name.category_id cell _name.object_id reciprocal_vector_b _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With c as cell _cell.reciprocal_vector_b = c.vector_c ^ c.vector_a / _cell.volume ; save_ save__cell.reciprocal_vector_c _definition.id '_cell.reciprocal_vector_c' _definition.update 2012-11-22 _description.text ; Reciprocal of the _cell.vector_c. ; _name.category_id cell _name.object_id reciprocal_vector_c _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With c as cell _cell.reciprocal_vector_c = c.vector_a ^ c.vector_b / _cell.volume ; save_ save__cell.vector_a _definition.id '_cell.vector_a' _definition.update 2012-11-22 _description.text ; The cell vector along the x axis. ; _name.category_id cell _name.object_id vector_a _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; _cell.vector_a = _cell.orthogonal_matrix * Matrix([1,0,0]) ; save_ save__cell.vector_b _definition.id '_cell.vector_b' _definition.update 2012-11-22 _description.text ; The cell vector along the y axis. ; _name.category_id cell _name.object_id vector_b _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; _cell.vector_b = _cell.orthogonal_matrix * Matrix([0,1,0]) ; save_ save__cell.vector_c _definition.id '_cell.vector_c' loop_ _alias.definition_id '_cell.vector_c' _definition.update 2012-11-22 _description.text ; The cell vector along the z axis. ; _name.category_id cell _name.object_id vector_c _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; _cell.vector_c = _cell.orthogonal_matrix * Matrix([0,0,1]) ; save_ save_CHEMICAL _definition.id CHEMICAL _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items which describe the composition and chemical properties of the compound under study. The formula data items must be consistent with the density, unit-cell and Z values. ; _name.category_id EXPTL _name.object_id CHEMICAL save_ save__chemical.absolute_configuration _definition.id '_chemical.absolute_configuration' loop_ _alias.definition_id '_chemical.absolute_configuration' '_chemical_absolute_configuration' _definition.update 2012-11-22 _description.text ; Necessary conditions for this assignment are given by Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. (http://www.iucr.org/paper?sh0129) Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. (http://www.iucr.org/paper?ks0021) ; _name.category_id chemical _name.object_id absolute_configuration _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail rm ; 'reference molecule' Absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration. ; ad ; 'anomalous dispersion' Absolute configuration established by a-d effects in diffraction measurements on the crystal. ; rmad ; 'rm + ad' Absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration and confirmed by a-d effects in diffraction measurements on the crystal. ; syn ; 'synthetic' Absolute configuration has not been established by anomalous-dispersion effects in diffraction measurements on the crystal. The enantiomer has been assigned by reference to an unchanging chiral centre in the synthetic procedure. ; unk ; 'unknown' No firm chemical or a-d evidence for an assignment is available. An arbitrary choice of enantiomer has been made. ; . inapplicable _enumeration.default . save_ save__chemical.compound_source _definition.id '_chemical.compound_source' loop_ _alias.definition_id '_chemical.compound_source' '_chemical_compound_source' _definition.update 2012-11-22 _description.text ; Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product. ; _name.category_id chemical _name.object_id compound_source _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__chemical.enantioexcess_bulk _definition.id '_chemical.enantioexcess_bulk' loop_ _alias.definition_id '_chemical.enantioexcess_bulk' '_chemical_enantioexcess_bulk' _definition.update 2013-01-18 _description.text ; The enantioexcess of the bulk material from which the crystals were grown. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the compound is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). The composition of the crystal and bulk must be the same. Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. Pure Appl. Chem., 68, 2193-2222. http://www.chem.qmul.ac.uk/iupac/stereo/index.html ; _name.category_id chemical _name.object_id enantioexcess_bulk _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save__chemical.enantioexcess_bulk_technique _definition.id '_chemical.enantioexcess_bulk_technique' loop_ _alias.definition_id '_chemical.enantioexcess_bulk_technique' '_chemical_enantioexcess_bulk_technique' _definition.update 2013-01-18 _description.text ; Technique used to determine the enantioexcess of the bulk compound. ; _name.category_id chemical _name.object_id enantioexcess_bulk_technique _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail OA ; Enantioexcess determined by measurement of the specific rotation of the optical activity of the bulk compound in solution. ; CD ; Enantioexcess determined by measurement of the visible/near UV circular dichroism spectrum of the bulk compound in solution. ; EC ; Enantioexcess determined by enantioselective chromatography of the bulk compound in solution. ; other ' Enantioexcess determined by a technique not in this list.' _enumeration.default OA save_ save__chemical.enantioexcess_crystal _definition.id '_chemical.enantioexcess_crystal' loop_ _alias.definition_id '_chemical.enantioexcess_crystal' '_chemical_enantioexcess_crystal' _definition.update 2013-01-18 _description.text ; The enantioexcess of the crystal used for the diffraction study. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the crystal is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. Pure Appl. Chem., 68, 2193-2222. http://www.chem.qmul.ac.uk/iupac/stereo/index.html ; _name.category_id chemical _name.object_id enantioexcess_crystal _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save__chemical.enantioexcess_crystal_technique _definition.id '_chemical.enantioexcess_crystal_technique' loop_ _alias.definition_id '_chemical.enantioexcess_crystal_technique' '_chemical_enantioexcess_crystal_technique' _definition.update 2013-01-18 _description.text ; Technique used to determine the enantioexcess of the crystal. ; _name.category_id chemical _name.object_id enantioexcess_crystal_technique _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail CD ; Enantioexcess determined by measurement of the visible/near UV circular dichroism spectrum of the crystal taken into solution. ; EC ; Enantioexcess determined by enantioselective chromatography of the crystal taken into solution. ; other ' Enantioexcess determined by a technique not in this list.' _enumeration.default CD save_ save__chemical.identifier_inchi _definition.id '_chemical.identifier_inchi' loop_ _alias.definition_id '_chemical.identifier_inchi' '_chemical_identifier_inchi' _definition.update 2013-01-18 _description.text ; The IUPAC International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web. Ref: McNaught, A. (2006). Chem. Int. (IUPAC), 28 (6), 12-14. http://www.iupac.org/inchi/ ; _name.category_id chemical _name.object_id identifier_inchi _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case _description_example.detail "InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H'" naphthalene save_ save__chemical.identifier_inchi_key _definition.id '_chemical.identifier_inchi_key' loop_ _alias.definition_id '_chemical.identifier_inchi_key' '_chemical_identifier_inchi_key' _definition.update 2013-01-18 _description.text ; The InChIKey is a compact hashed version of the full InChI (IUPAC International Chemical Identifier), designed to allow for easy web searches of chemical compounds. See http://www.iupac.org/inchi/ ; _name.category_id chemical _name.object_id identifier_inchi_key _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case _description_example.detail InChIKey=OROGSEYTTFOCAN-DNJOTXNNBG codeine save_ save__chemical.identifier_inchi_version _definition.id '_chemical.identifier_inchi_version' loop_ _alias.definition_id '_chemical.identifier_inchi_version' '_chemical_identifier_inchi_version' _definition.update 2013-01-18 _description.text ; Version number of the InChI standard to which the associated chemical identifier string applies. ; _name.category_id chemical _name.object_id identifier_inchi_version _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case 1.03 save_ save__chemical.melting_point _definition.id '_chemical.melting_point' loop_ _alias.definition_id '_chemical.melting_point' '_chemical_melting_point' _definition.update 2012-11-22 _description.text ; The temperature at which a crystalline solid changes to a liquid. ; _name.category_id chemical _name.object_id melting_point _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__chemical.melting_point_gt _definition.id '_chemical.melting_point_gt' loop_ _alias.definition_id '_chemical.melting_point_gt' '_chemical_melting_point_gt' _definition.update 2012-12-11 _description.text ; A temperature above which the melting point lies. _chemical.melting_point should be used in preference where possible. ; _name.category_id chemical _name.object_id melting_point_gt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__chemical.melting_point_lt _definition.id '_chemical.melting_point_lt' loop_ _alias.definition_id '_chemical.melting_point_lt' '_chemical_melting_point_lt' _definition.update 2012-12-11 _description.text ; A temperature below which the melting point lies. _chemical.melting_point should be used in preference where possible. ; _name.category_id chemical _name.object_id melting_point_lt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__chemical.name_common _definition.id '_chemical.name_common' loop_ _alias.definition_id '_chemical.name_common' '_chemical_name_common' _definition.update 2012-11-22 _description.text ; Trivial name by which the compound is commonly known. ; _name.category_id chemical _name.object_id name_common _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save__chemical.name_mineral _definition.id '_chemical.name_mineral' loop_ _alias.definition_id '_chemical.name_mineral' '_chemical_name_mineral' _definition.update 2012-11-22 _description.text ; Mineral name accepted by the International Mineralogical Association. Use only for natural minerals. ; _name.category_id chemical _name.object_id name_mineral _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save__chemical.name_structure_type _definition.id '_chemical.name_structure_type' loop_ _alias.definition_id '_chemical.name_structure_type' '_chemical_name_structure_type' _definition.update 2012-11-22 _description.text ; Commonly used structure-type name. Usually only applied to minerals or inorganic compounds. ; _name.category_id chemical _name.object_id name_structure_type _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save__chemical.name_systematic _definition.id '_chemical.name_systematic' loop_ _alias.definition_id '_chemical.name_systematic' '_chemical_name_systematic' _definition.update 2012-11-22 _description.text ; IUPAC or Chemical Abstracts full name of compound. ; _name.category_id chemical _name.object_id name_systematic _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save__chemical.optical_rotation _definition.id '_chemical.optical_rotation' loop_ _alias.definition_id '_chemical.optical_rotation' '_chemical_optical_rotation' _definition.update 2012-11-22 _description.text ; The optical rotation in solution of the compound is specified in the following format: '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' where: TEMP is the temperature of the measurement in degrees Celsius, WAVE is an indication of the wavelength of the light used for the measurement, CONC is the concentration of the solution given as the mass of the substance in g in 100 ml of solution, SORT is the signed value (preceded by a + or a - sign) of 100.\a/(l.c), where \a is the signed optical rotation in degrees measured in a cell of length l in dm and c is the value of CONC in g, and SOLV is the chemical formula of the solvent. ; _name.category_id chemical _name.object_id optical_rotation _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case '[\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)' save_ save__chemical.properties_biological _definition.id '_chemical.properties_biological' loop_ _alias.definition_id '_chemical.properties_biological' '_chemical_properties_biological' _definition.update 2012-12-11 _description.text ; A description of the biological properties of the material. ; _name.category_id chemical _name.object_id properties_biological _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case ; diverse biological activities including use as a laxative and strong antibacterial activity against S. aureus and weak activity against cyclooxygenase-1 (COX-1) ; ; antibiotic activity against Bacillus subtilis (ATCC 6051) but no significant activity against Candida albicans (ATCC 14053), Aspergillus flavus (NRRL 6541) & Fusarium verticillioides (NRRL 25457) ; ' weakly potent lipoxygenase nonredox inhibitor' ' no influenza A virus sialidase inhibitory & plaque reduction activities' ' low toxicity against Drosophila melanogaster' save_ save__chemical.properties_physical _definition.id '_chemical.properties_physical' loop_ _alias.definition_id '_chemical.properties_physical' '_chemical_properties_physical' _definition.update 2012-12-11 _description.text ; A description of the physical properties of the material. ; _name.category_id chemical _name.object_id properties_physical _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case air-sensitive moisture-sensitive hygroscopic deliquescent oxygen-sensitive photo-sensitive pyrophoric semiconductor 'ferromagnetic at low temperature' 'paramagnetic and thermochromic' save_ save__chemical.temperature_decomposition _definition.id '_chemical.temperature_decomposition' loop_ _alias.definition_id '_chemical.temperature_decomposition' '_chemical_temperature_decomposition' _definition.update 2012-12-11 _description.text ; The temperature at which a crystalline solid decomposes. ; _name.category_id chemical _name.object_id temperature_decomposition _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__chemical.temperature_decomposition_gt _definition.id '_chemical.temperature_decomposition_gt' loop_ _alias.definition_id '_chemical.temperature_decomposition_gt' '_chemical_temperature_decomposition_gt' _definition.update 2014-07-22 _description.text ; The temperature above which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference. ; _name.category_id chemical _name.object_id temperature_decomposition_gt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__chemical.temperature_decomposition_lt _definition.id '_chemical.temperature_decomposition_lt' loop_ _alias.definition_id '_chemical.temperature_decomposition_lt' '_chemical_temperature_decomposition_lt' _definition.update 2012-12-11 _description.text ; The temperature below which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference. ; _name.category_id chemical _name.object_id temperature_decomposition_lt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__chemical.temperature_decomposition_su _definition.id '_chemical.temperature_decomposition_su' loop_ _alias.definition_id '_chemical.temperature_decomposition_su' '_chemical_temperature_decomposition_su' '_chemical.temperature_decomposition_esd' _definition.update 2012-12-11 _description.text ; Standard Uncertainty of the temperature at which a crystalline solid decomposes. ; _name.category_id chemical _name.object_id temperature_decomposition_su _name.linked_item_id '_chemical.temperature_decomposition' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__chemical.temperature_sublimation _definition.id '_chemical.temperature_sublimation' loop_ _alias.definition_id '_chemical.temperature_sublimation' '_chemical_temperature_sublimation' _definition.update 2012-12-11 _description.text ; The temperature at which a crystalline solid sublimates. ; _name.category_id chemical _name.object_id temperature_sublimation _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__chemical.temperature_sublimation_gt _definition.id '_chemical.temperature_sublimation_gt' loop_ _alias.definition_id '_chemical.temperature_sublimation_gt' '_chemical_temperature_sublimation_gt' _definition.update 2012-12-11 _description.text ; The temperature above which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference. ; _name.category_id chemical _name.object_id temperature_sublimation_gt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__chemical.temperature_sublimation_lt _definition.id '_chemical.temperature_sublimation_lt' loop_ _alias.definition_id '_chemical.temperature_sublimation_lt' '_chemical_temperature_sublimation_lt' _definition.update 2012-12-11 _description.text ; The temperature below which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference. ; _name.category_id chemical _name.object_id temperature_sublimation_lt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__chemical.temperature_sublimation_su _definition.id '_chemical.temperature_sublimation_su' loop_ _alias.definition_id '_chemical.temperature_sublimation_su' '_chemical_temperature_sublimation_su' '_chemical.temperature_sublimation_esd' _definition.update 2012-12-11 _description.text ; Standard Uncertainty of the temperature at which a crystalline solid sublimates. ; _name.category_id chemical _name.object_id temperature_sublimation_su _name.linked_item_id '_chemical.temperature_sublimation' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_CHEMICAL_CONN_ATOM _definition.id CHEMICAL_CONN_ATOM _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which describe the 2D chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. In particular, the chemical_conn_atom data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide they must also contain symmetry-generated atoms, so as to describe a complete chemical entity. ; _name.category_id CHEMICAL _name.object_id CHEMICAL_CONN_ATOM _category.key_id '_chemical_conn_atom.number' loop_ _category_key.name '_chemical_conn_atom.number' save_ save__chemical_conn_atom.charge _definition.id '_chemical_conn_atom.charge' loop_ _alias.definition_id '_chemical_conn_atom.charge' '_chemical_conn_atom_charge' _definition.update 2012-11-22 _description.text ; The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. ; _name.category_id chemical_conn_atom _name.object_id charge _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range -6:6 _enumeration.default 0 save_ save__chemical_conn_atom.display_x _definition.id '_chemical_conn_atom.display_x' loop_ _alias.definition_id '_chemical_conn_atom.display_x' '_chemical_conn_atom_display_x' _definition.update 2012-11-22 _description.text ; Cartesian coordinate (x) of the atom site in a chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal. ; _name.category_id chemical_conn_atom _name.object_id display_x _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save__chemical_conn_atom.display_y _definition.id '_chemical_conn_atom.display_y' loop_ _alias.definition_id '_chemical_conn_atom.display_y' '_chemical_conn_atom_display_y' _definition.update 2012-11-22 _description.text ; Cartesian coordinate (y) of the atom site in a chemical diagram. The coordinate origin is at the lower left corner, the y axis is vertical. ; _name.category_id chemical_conn_atom _name.object_id display_y _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save__chemical_conn_atom.NCA _definition.id '_chemical_conn_atom.NCA' loop_ _alias.definition_id '_chemical_conn_atom.NCA' '_chemical_conn_atom_NCA' _definition.update 2012-11-22 _description.text ; Total number of connected atoms excluding terminal hydrogen atoms. ; _name.category_id chemical_conn_atom _name.object_id NCA _type.purpose Number _type.source Derived _type.container Single _type.contents Count _enumeration.range 0: save_ save__chemical_conn_atom.NH _definition.id '_chemical_conn_atom.NH' loop_ _alias.definition_id '_chemical_conn_atom.NH' '_chemical_conn_atom_NH' _definition.update 2012-11-22 _description.text ; Total number of hydrogen atoms attached to this atom, regardless of whether they are included in the refinement or the atom_site list. This number will be the same as _atom_site.attached_hydrogens only if none of the hydrogen atoms appear in the atom_site list. ; _name.category_id chemical_conn_atom _name.object_id NH _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: save_ save__chemical_conn_atom.number _definition.id '_chemical_conn_atom.number' loop_ _alias.definition_id '_chemical_conn_atom.number' '_chemical_conn_atom_number' _definition.update 2012-11-22 _description.text ; The chemical sequence number to be associated with this atom. ; _name.category_id chemical_conn_atom _name.object_id number _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _enumeration.range 1: save_ save__chemical_conn_atom.type_symbol _definition.id '_chemical_conn_atom.type_symbol' loop_ _alias.definition_id '_chemical_conn_atom.type_symbol' '_chemical_conn_atom_type_symbol' _definition.update 2012-11-22 _description.text ; A code identifying the atom type. ; _name.category_id chemical_conn_atom _name.object_id type_symbol _name.linked_item_id '_atom_type.symbol' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_CHEMICAL_CONN_BOND _definition.id CHEMICAL_CONN_BOND _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which specify the connections between the atoms sites in the chemical_conn_atom list and the nature of the chemical bond between these atoms. These are details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. ; _name.category_id CHEMICAL _name.object_id CHEMICAL_CONN_BOND loop_ _category_key.name '_chemical_conn_bond.atom_1' '_chemical_conn_bond.atom_2' save_ save__chemical_conn_bond.atom_1 _definition.id '_chemical_conn_bond.atom_1' loop_ _alias.definition_id '_chemical_conn_bond.atom_1' '_chemical_conn_bond_atom_1' '_chem_comp_bond.atom_id_1' _definition.update 2012-11-22 _description.text ; Index id of first atom in a bond connecting two atom sites. ; _name.category_id chemical_conn_bond _name.object_id atom_1 _name.linked_item_id '_chemical_conn_atom.number' _type.purpose Link _type.source Related _type.container Single _type.contents Index _enumeration.range 1: save_ save__chemical_conn_bond.atom_2 _definition.id '_chemical_conn_bond.atom_2' loop_ _alias.definition_id '_chemical_conn_bond.atom_2' '_chemical_conn_bond_atom_2' '_chem_comp_bond.atom_id_2' _definition.update 2012-11-22 _description.text ; Index id of second atom in a bond connecting two atom sites. ; _name.category_id chemical_conn_bond _name.linked_item_id '_chemical_conn_atom.number' _name.object_id atom_2 _type.purpose Link _type.source Related _type.container Single _type.contents Index _enumeration.range 1: save_ save__chemical_conn_bond.distance _definition.id '_chemical_conn_bond.distance' loop_ _alias.definition_id '_chemical_conn_bond.distance' '_chem_comp_bond.value_dist' _definition.update 2014-06-12 _description.text ; The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance. ; _name.category_id chemical_conn_bond _name.object_id distance _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.5: _enumeration.default 0.0 _units.code angstroms save_ save__chemical_conn_bond.distance_su _definition.id '_chemical_conn_bond.distance_su' loop_ _alias.definition_id '_chemical_conn_bond.distance_su' '_chem_comp_bond.value_dist_esd' _definition.update 2014-06-12 _description.text ; The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance. ; _name.category_id chemical_conn_bond _name.object_id distance_su _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.5: _enumeration.default 0.0 _units.code angstroms save_ save__chemical_conn_bond.type _definition.id '_chemical_conn_bond.type' loop_ _alias.definition_id '_chemical_conn_bond.type' '_chemical_conn_bond_type' '_chem_comp_bond.value_order' _definition.update 2012-11-22 _description.text ; Code for the chemical bond type. ; _name.category_id chemical_conn_bond _name.object_id type _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail sing 'single bond' doub 'double bond' trip 'triple bond' quad 'quadruple bond' arom 'aromatic bond' poly 'polymeric bond' delo 'delocalized double bond' pi 'pi bond' _enumeration.default sing save_ save_CHEMICAL_FORMULA _definition.id CHEMICAL_FORMULA _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items which specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values. The following rules apply to the construction of the data items _chemical_formula.analytical, *.structural and *.sum. For the data item *.moiety the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety but different requirements apply to the way that moieties are connected (see _chemical_formula.moiety). 1. Only recognized element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each cluster of (element symbol + count). 4. Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parentheses. That is, all element and group multipliers are assumed to be printed as subscripted numbers. [An exception to this rule exists for *.moiety formulae where pre- and post-multipliers are permitted for molecular units]. 5. Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula.structural, the order of the elements within any group or moiety depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula.moiety and _chemical_formula.sum. _chemical_formula.iupac '[Mo (C O)4 (C18 H33 P)2]' _chemical_formula.moiety 'C40 H66 Mo O4 P2' _chemical_formula.structural '((C O)4 (P (C6 H11)3)2)Mo' _chemical_formula.sum 'C40 H66 Mo O4 P2' _chemical_formula.weight 768.81 ; _name.category_id CHEMICAL _name.object_id CHEMICAL_FORMULA save_ save__chemical_formula.analytical _definition.id '_chemical_formula.analytical' loop_ _alias.definition_id '_chemical_formula.analytical' '_chemical_formula_analytical' _definition.update 2012-11-22 _description.text ; Formula determined by standard chemical analysis including trace elements. Parentheses are used only for standard uncertainties (su's). ; _name.category_id chemical_formula _name.object_id analytical _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case 'Fe2.45(2) Ni1.60(3) S4' save_ save__chemical_formula.iupac _definition.id '_chemical_formula.iupac' loop_ _alias.definition_id '_chemical_formula.iupac' '_chemical_formula_iupac' _definition.update 2012-11-22 _description.text ; Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other chemical_formula entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other chemical_formula data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications. ; _name.category_id chemical_formula _name.object_id iupac _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case '[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H' save_ save__chemical_formula.moiety _definition.id '_chemical_formula.moiety' loop_ _alias.definition_id '_chemical_formula.moiety' '_chemical_formula_moiety' _definition.update 2012-11-22 _description.text ; Formula with each discrete bonded residue or ion shown as a separate moiety. See above CHEMICAL_FORMULA for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: 1. Moieties are separated by commas ','. 2. The order of elements within a moiety follows general rule 5 in CHEMICAL_FORMULA. 3. Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. 4. Charges should be placed at the end of the moiety. The Singlege '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties. ; _name.category_id chemical_formula _name.object_id moiety _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case 'C7 H4 Cl Hg N O3 S' 'C12 H17 N4 O S 1+, C6 H2 N3 O7 1-' 'C12 H16 N2 O6, 5(H2 O1)' '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' save_ save__chemical_formula.structural _definition.id '_chemical_formula.structural' loop_ _alias.definition_id '_chemical_formula.structural' '_chemical_formula_structural' _definition.update 2012-11-22 _description.text ; This formula should correspond to the structure as reported, i.e. trace elements not included in atom type and atom site lists should not be included. See category description for the rules for writing chemical formulae for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. This formula should correspond to the structure as actually reported, i.e. trace elements not included in atom-type and atom-site lists should not be included (see also _chemical_formula.analytical). ; _name.category_id chemical_formula _name.object_id structural _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case '(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2' 'Ca ((Cl O3)2 O)2 (H2 O)6' save_ save__chemical_formula.sum _definition.id '_chemical_formula.sum' loop_ _alias.definition_id '_chemical_formula.sum' '_chemical_formula_sum' _definition.update 2012-11-22 _description.text ; Chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in rule 5 of the CATEGORY description. Parentheses normally not used. ; _name.category_id chemical_formula _name.object_id sum _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case 'C18 H19 N7 O8 S' save_ save__chemical_formula.weight _definition.id '_chemical_formula.weight' loop_ _alias.definition_id '_chemical_formula.weight' '_chemical_formula_weight' _definition.update 2012-11-22 _description.text ; Mass corresponding to the formulae _chemical_formula.structural, *_iupac, *_moiety or *_sum and, together with the Z value and cell parameters yield the density given as _exptl_crystal.density_diffrn. ; _name.category_id chemical_formula _name.object_id weight _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 1.0: _units.code dalton save_ save__chemical_formula.weight_meas _definition.id '_chemical_formula.weight_meas' loop_ _alias.definition_id '_chemical_formula.weight_meas' '_chemical_formula_weight_meas' _definition.update 2012-11-22 _description.text ; Formula mass measured by a non-diffraction experiment. ; _name.category_id chemical_formula _name.object_id weight_meas _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 1.0: _units.code dalton save_ save_EXPTL_ABSORPT _definition.id EXPTL_ABSORPT _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to specify the experimental details of the absorption measurements and corrections to the diffraction data. ; _name.category_id EXPTL _name.object_id EXPTL_ABSORPT save_ save__exptl_absorpt.coefficient_mu _definition.id '_exptl_absorpt.coefficient_mu' loop_ _alias.definition_id '_exptl_absorpt.coefficient_mu' '_exptl_absorpt_coefficient_mu' '_exptl.absorpt_coefficient_mu' _definition.update 2012-11-22 _description.text ; Absorption coefficient mu calculated from the atomic content of the cell, the density and the radiation wavelength. ; _name.category_id exptl_absorpt _name.object_id coefficient_mu _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_millimetres save_ save__exptl_absorpt.correction_T_max _definition.id '_exptl_absorpt.correction_T_max' loop_ _alias.definition_id '_exptl_absorpt.correction_T_max' '_exptl_absorpt_correction_T_max' '_exptl.absorpt_correction_T_max' _definition.update 2012-11-22 _description.text ; Maximum transmission factor for the crystal and radiation applied to the measured intensities, it includes the correction for absorption by the specimen mount and diffractometer as well as by the specimen itself. These values give the transmission (T) factor by which measured intensities have been REDUCED due to absorption. Sometimes referred to as absorption correction A or 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" by J.P. Glusker et al., Wiley) ; _name.category_id exptl_absorpt _name.object_id correction_T_max _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save__exptl_absorpt.correction_T_min _definition.id '_exptl_absorpt.correction_T_min' loop_ _alias.definition_id '_exptl_absorpt.correction_T_min' '_exptl_absorpt_correction_T_min' '_exptl.absorpt_correction_T_min' _definition.update 2012-11-22 _description.text ; Maximum transmission factor for the crystal and radiation applied to the measured intensities, it includes the correction for absorption by the specimen mount and diffractometer as well as by the specimen itself. These values give the transmission (T) factor by which measured intensities have been REDUCED due to absorption. Sometimes referred to as absorption correction A ori 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" by J.P. Glusker et al., Wiley) ; _name.category_id exptl_absorpt _name.object_id correction_T_min _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save__exptl_absorpt.correction_type _definition.id '_exptl_absorpt.correction_type' loop_ _alias.definition_id '_exptl_absorpt.correction_type' '_exptl_absorpt_correction_type' '_exptl.absorpt_correction_type' _definition.update 2012-11-22 _description.text ; Code identifying the absorption correction type and method. The 'empirical' approach should NOT be used if more detailed information on the crystal shape is available. ; _name.category_id exptl_absorpt _name.object_id correction_type _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail analytical 'analytical from crystal shape' cylinder cylindrical empirical 'empirical from intensities' gaussian 'Gaussian from crystal shape' integration 'integration from crystal shape' multi-scan 'symmetry-related measurements' none 'no absorption correction applied' numerical 'numerical from crystal shape' psi-scan 'psi-scan corrections' refdelf 'refined from delta-F' sphere spherical _enumeration.default none save_ save__exptl_absorpt.process_details _definition.id '_exptl_absorpt.process_details' loop_ _alias.definition_id '_exptl_absorpt.process_details' '_exptl_absorpt_process_details' '_exptl.absorpt_process_details' _definition.update 2012-11-22 _description.text ; Description of the absorption correction process applied to the measured intensities. A literature reference should be supplied for psi-scan or multi-scan techniques. ; _name.category_id exptl_absorpt _name.object_id process_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Tompa analytical' 'MolEN (Fair, 1990)' '(North, Phillips & Mathews, 1968)' save_ save_EXPTL_CRYSTAL _definition.id EXPTL_CRYSTAL _definition.scope Category _definition.class Set _definition.update 2016-09-13 _description.text ; The CATEGORY of data items used to specify information about crystals used in the diffraction measurements. ; _name.category_id EXPTL _name.object_id EXPTL_CRYSTAL save_ save__exptl_crystal.colour _definition.id '_exptl_crystal.colour' loop_ _alias.definition_id '_exptl_crystal.colour' '_exptl_crystal_colour' _definition.update 2012-11-22 _description.text ; Colour description of a crystal as a list of the allowed exptl_crystal_appearance states for general, intensity and hue. ; _name.category_id exptl_crystal _name.object_id colour _type.purpose Composite _type.source Derived _type.container List _type.contents Code _type.dimension [3] loop_ _description_example.case '[transluscent, pale, green]' loop_ _method.purpose _method.expression Evaluation ; With c as exptl_crystal_appearance _exptl_crystal.colour = [ c.general, c.intensity, c.hue ] ; save_ save__exptl_crystal.density_diffrn _definition.id '_exptl_crystal.density_diffrn' loop_ _alias.definition_id '_exptl_crystal.density_diffrn' '_exptl_crystal_density_diffrn' _definition.update 2012-11-22 _description.text ; Crystal density calculated from crystal unit cell and atomic content. ; _name.category_id exptl_crystal _name.object_id density_diffrn _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code megagrams_per_metre_cubed loop_ _method.purpose _method.expression Evaluation ; _exptl_crystal.density_diffrn = 1.6605 * _cell.atomic_mass / _cell.volume ; save_ save__exptl_crystal.density_meas _definition.id '_exptl_crystal.density_meas' loop_ _alias.definition_id '_exptl_crystal.density_meas' '_exptl_crystal_density_meas' _definition.update 2012-11-22 _description.text ; Crystal density measured using standard chemical and physical methods. ; _name.category_id exptl_crystal _name.object_id density_meas _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code megagrams_per_metre_cubed save_ save__exptl_crystal.density_meas_gt _definition.id '_exptl_crystal.density_meas_gt' loop_ _alias.definition_id '_exptl_crystal.density_meas_gt' '_exptl_crystal_density_meas_gt' _definition.update 2012-12-11 _description.text ; The value above which the density measured using standard chemical and physical methods lies. This item is used only when _exptl_crystal.density_meas cannot be employed. It is intended for use in reporting information in databases and archives which would be misleading if reported otherwise. ; _name.category_id exptl_crystal _name.object_id density_meas_gt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code megagrams_per_metre_cubed save_ save__exptl_crystal.density_meas_lt _definition.id '_exptl_crystal.density_meas_lt' loop_ _alias.definition_id '_exptl_crystal.density_meas_lt' '_exptl_crystal_density_meas_lt' _definition.update 2012-12-11 _description.text ; The value below which the density measured using standard chemical and physical methods lies. This item is used only when _exptl_crystal.density_meas cannot be employed. It is intended for use in reporting information in databases and archives which would be misleading if reported otherwise. ; _name.category_id exptl_crystal _name.object_id density_meas_lt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code megagrams_per_metre_cubed save_ save__exptl_crystal.density_meas_su _definition.id '_exptl_crystal.density_meas_su' loop_ _alias.definition_id '_exptl_crystal.density_meas_su' '_exptl_crystal_density_meas_su' '_exptl_crystal.density_meas_esd' _definition.update 2012-11-22 _description.text ; Standard Uncertainty of the Crystal density measured using standard chemical and physical methods. ; _name.category_id exptl_crystal _name.object_id density_meas_su _name.linked_item_id '_exptl_crystal.density_meas' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code megagrams_per_metre_cubed save_ save__exptl_crystal.density_meas_temp _definition.id '_exptl_crystal.density_meas_temp' loop_ _alias.definition_id '_exptl_crystal.density_meas_temp' '_exptl_crystal_density_meas_temp' _definition.update 2012-11-22 _description.text ; Temperature at which _exptl_crystal.density_meas was determined. ; _name.category_id exptl_crystal _name.object_id density_meas_temp _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _enumeration.default 293. _units.code kelvins save_ save__exptl_crystal.density_meas_temp_gt _definition.id '_exptl_crystal.density_meas_temp_gt' loop_ _alias.definition_id '_exptl_crystal.density_meas_temp_gt' '_exptl_crystal_density_meas_temp_gt' _definition.update 2012-12-11 _description.text ; Temperature above which the measured density was determined. This item is used only when exptl_crystal.density_meas_temp cannot be employed. It is intended for use in reporting values from databases which would be misleading if reported otherwise. ; _name.category_id exptl_crystal _name.object_id density_meas_temp_gt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _enumeration.default 293. _units.code kelvins save_ save__exptl_crystal.density_meas_temp_lt _definition.id '_exptl_crystal.density_meas_temp_lt' loop_ _alias.definition_id '_exptl_crystal.density_meas_temp_lt' '_exptl_crystal_density_meas_temp_lt' _definition.update 2012-12-11 _description.text ; Temperature below which the measured density was determined. This item is used only when exptl_crystal.density_meas_temp cannot be employed. It is intended for use in reporting values from databases which would be misleading if reported otherwise. ; _name.category_id exptl_crystal _name.object_id density_meas_temp_lt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _enumeration.default 293. _units.code kelvins save_ save__exptl_crystal.density_meas_temp_su _definition.id '_exptl_crystal.density_meas_temp_su' loop_ _alias.definition_id '_exptl_crystal.density_meas_temp_su' '_exptl_crystal_density_meas_temp_su' '_exptl_crystal.density_meas_temp_esd' _definition.update 2012-11-22 _description.text ; Standard Uncertainty of the Temperature at which _exptl_crystal.density_meas was determined. ; _name.category_id exptl_crystal _name.object_id density_meas_temp_su _name.linked_item_id '_exptl_crystal.density_meas_temp' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save__exptl_crystal.density_method _definition.id '_exptl_crystal.density_method' loop_ _alias.definition_id '_exptl_crystal.density_method' '_exptl_crystal_density_method' _definition.update 2012-11-22 _description.text ; Description of method used to measure _exptl_crystal.density_meas. ; _name.category_id exptl_crystal _name.object_id density_method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'flotation in aqueous KI' save_ save__exptl_crystal.description _definition.id '_exptl_crystal.description' loop_ _alias.definition_id '_exptl_crystal.description' '_exptl_crystal_description' _definition.update 2012-11-22 _description.text ; Description of the quality and habit of the crystal. The crystal dimensions should appear in the exptl_crystal_size category. ; _name.category_id exptl_crystal _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__exptl_crystal.F_000 _definition.id '_exptl_crystal.F_000' loop_ _alias.definition_id '_exptl_crystal.F_000' '_exptl_crystal_F_000' _definition.update 2012-11-22 _description.text ; Number of electrons in the crystal unit cell contributing to F(000). It may contain dispersion contributions, and is calculated as F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^ f~r~ = real part of the scattering factors at theta = 0 f~i~ = imaginary part of the scattering factors at theta = 0 the sum is taken over each atom in the unit cell For X-rays, non-dispersive F(000) is a positive number and counts the effective number of electrons in the unit cell; for neutrons, non-dispersive F(000) (which may be negative) counts the total nuclear scattering power in the unit cell. See http://reference.iucr.org/dictionary/F(000) ; _name.category_id exptl_crystal _name.object_id F_000 _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_exptl_crystal.id _definition.id '_exptl_crystal.id' loop_ _alias.definition_id '_exptl_crystal_id' _definition.update 2016-09-07 _description.text ; Code identifying a crystal. ; _name.category_id exptl_crystal _name.object_id id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__exptl_crystal.preparation _definition.id '_exptl_crystal.preparation' loop_ _alias.definition_id '_exptl_crystal.preparation' '_exptl_crystal_preparation' _definition.update 2012-11-22 _description.text ; Details of crystal growth and preparation of the crystals (e.g. mounting) prior to the intensity measurements. ; _name.category_id exptl_crystal _name.object_id preparation _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'mounted in an argon-filled quartz capillary' save_ save__exptl_crystal.pressure_history _definition.id '_exptl_crystal.pressure_history' loop_ _alias.definition_id '_exptl_crystal.pressure_history' '_exptl_crystal_pressure_history' _definition.update 2012-11-22 _description.text ; Details concerning the pressure history of the crystals. ; _name.category_id exptl_crystal _name.object_id pressure_history _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__exptl_crystal.recrystallization_method _definition.id '_exptl_crystal.recrystallization_method' loop_ _alias.definition_id '_exptl_crystal.recrystallization_method' '_exptl_crystal_recrystallization_method' _definition.update 2012-12-11 _description.text ; Method used to recrystallize the sample. Sufficient details should be given for the procedure to be repeated. Temperatures, solvents, flux or carrier gases with concentrations or pressures and ambient atmosphere details should be given. ; _name.category_id exptl_crystal _name.object_id recrystallization_method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__exptl_crystal.size_length _definition.id '_exptl_crystal.size_length' loop_ _alias.definition_id '_exptl_crystal.size_length' '_exptl_crystal_size_length' _definition.update 2012-11-22 _description.text ; The length of needle/cylindrical crystals. ; _name.category_id exptl_crystal _name.object_id size_length _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.: _units.code millimetres save_ save__exptl_crystal.size_max _definition.id '_exptl_crystal.size_max' loop_ _alias.definition_id '_exptl_crystal.size_max' '_exptl_crystal_size_max' _definition.update 2012-11-22 _description.text ; The maximum dimension of a crystal. ; _name.category_id exptl_crystal _name.object_id size_max _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.: _units.code millimetres save_ save__exptl_crystal.size_mid _definition.id '_exptl_crystal.size_mid' loop_ _alias.definition_id '_exptl_crystal.size_mid' '_exptl_crystal_size_mid' _definition.update 2012-11-22 _description.text ; The median dimension of a crystal. ; _name.category_id exptl_crystal _name.object_id size_mid _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.: _units.code millimetres save_ save__exptl_crystal.size_min _definition.id '_exptl_crystal.size_min' loop_ _alias.definition_id '_exptl_crystal.size_min' '_exptl_crystal_size_min' _definition.update 2012-11-22 _description.text ; The minimum dimension of a crystal. ; _name.category_id exptl_crystal _name.object_id size_min _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.: _units.code millimetres save_ save__exptl_crystal.size_rad _definition.id '_exptl_crystal.size_rad' loop_ _alias.definition_id '_exptl_crystal.size_rad' '_exptl_crystal_size_rad' _definition.update 2012-11-22 _description.text ; The radius of a spherical or cylindrical crystal. ; _name.category_id exptl_crystal _name.object_id size_rad _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.: _units.code millimetres save_ save__exptl_crystal.thermal_history _definition.id '_exptl_crystal.thermal_history' loop_ _alias.definition_id '_exptl_crystal.thermal_history' '_exptl_crystal_thermal_history' _definition.update 2012-11-22 _description.text ; Details concerning the thermal history of the crystals. ; _name.category_id exptl_crystal _name.object_id thermal_history _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_EXPTL_CRYSTAL_APPEARANCE _definition.id EXPTL_CRYSTAL_APPEARANCE _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of ENUMERATION items used to specify information about the crystal colour and appearance. ; _name.category_id EXPTL_CRYSTAL _name.object_id EXPTL_CRYSTAL_APPEARANCE save_ save__exptl_crystal_appearance.general _definition.id '_exptl_crystal_appearance.general' loop_ _alias.definition_id '_exptl_crystal_appearance.general' '_exptl_crystal_colour_lustre' '_exptl_crystal.colour_lustre' _definition.update 2012-11-22 _description.text ; Appearance of the crystal as prescribed state codes. ; _name.category_id exptl_crystal_appearance _name.object_id general _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state metallic lustrous transparent transluscent opaque . _enumeration.default . save_ save__exptl_crystal_appearance.hue _definition.id '_exptl_crystal_appearance.hue' loop_ _alias.definition_id '_exptl_crystal_appearance.hue' '_exptl_crystal_colour_primary' '_exptl_crystal.colour_primary' _definition.update 2012-11-22 _description.text ; Colour hue of the crystals as prescribed state codes. ; _name.category_id exptl_crystal_appearance _name.object_id hue _type.purpose State _type.source Assigned _type.container Single _type.contents Code _import.get [{'save':colour_RGB 'file':templ_enum.cif}] _enumeration.default white save_ save__exptl_crystal_appearance.intensity _definition.id '_exptl_crystal_appearance.intensity' loop_ _alias.definition_id '_exptl_crystal_appearance.intensity' '_exptl_crystal_colour_modifier' '_exptl_crystal.colour_modifier' _definition.update 2012-11-22 _description.text ; Colour intensity of the crystal as prescribed state codes. ; _name.category_id exptl_crystal_appearance _name.object_id intensity _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state dark light intense pale whitish blackish grayish brownish reddish pinkish orangish yellowish greenish bluish . _enumeration.default . save_ save_EXPTL_CRYSTAL_FACE _definition.id EXPTL_CRYSTAL_FACE _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which specify the dimensions of the crystal used in the diffraction measurements. ; _name.category_id EXPTL_CRYSTAL _name.object_id EXPTL_CRYSTAL_FACE loop_ _category_key.name '_exptl_crystal_face.index_h' '_exptl_crystal_face.index_k' '_exptl_crystal_face.index_l' save_ save__exptl_crystal_face.diffr_chi _definition.id '_exptl_crystal_face.diffr_chi' loop_ _alias.definition_id '_exptl_crystal_face.diffr_chi' '_exptl_crystal_face_diffr_chi' _import.get [{'save':face_angle 'file':templ_attr.cif}] _name.category_id exptl_crystal_face _name.object_id diffr_chi save_ save__exptl_crystal_face.diffr_kappa _definition.id '_exptl_crystal_face.diffr_kappa' loop_ _alias.definition_id '_exptl_crystal_face.diffr_kappa' '_exptl_crystal_face_diffr_kappa' _import.get [{'save':face_angle 'file':templ_attr.cif}] _name.category_id exptl_crystal_face _name.object_id diffr_kappa save_ save__exptl_crystal_face.diffr_phi _definition.id '_exptl_crystal_face.diffr_phi' loop_ _alias.definition_id '_exptl_crystal_face.diffr_phi' '_exptl_crystal_face_diffr_phi' _import.get [{'save':face_angle 'file':templ_attr.cif}] _name.category_id exptl_crystal_face _name.object_id diffr_phi save_ save__exptl_crystal_face.diffr_psi _definition.id '_exptl_crystal_face.diffr_psi' loop_ _alias.definition_id '_exptl_crystal_face.diffr_psi' '_exptl_crystal_face_diffr_psi' _import.get [{'save':face_angle 'file':templ_attr.cif}] _name.category_id exptl_crystal_face _name.object_id diffr_psi save_ save__exptl_crystal_face.hkl _definition.id '_exptl_crystal_face.hkl' loop_ _alias.definition_id '_exptl_crystal_face.hkl' _definition.update 2012-11-22 _description.text ; Miller indices of the crystal face. ; _name.category_id exptl_crystal_face _name.object_id hkl _type.purpose Number _type.source Derived _type.container Matrix _type.contents Integer _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With f as exptl_crystal_face _exptl_crystal_face.hkl = [f.index_h, f.index_h, f.index_l] ; save_ save__exptl_crystal_face.index_h _definition.id '_exptl_crystal_face.index_h' loop_ _alias.definition_id '_exptl_crystal_face.index_h' '_exptl_crystal_face_index_h' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id exptl_crystal_face _name.object_id index_h save_ save__exptl_crystal_face.index_k _definition.id '_exptl_crystal_face.index_k' loop_ _alias.definition_id '_exptl_crystal_face.index_k' '_exptl_crystal_face_index_k' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id exptl_crystal_face _name.object_id index_k save_ save__exptl_crystal_face.index_l _definition.id '_exptl_crystal_face.index_l' loop_ _alias.definition_id '_exptl_crystal_face.index_l' '_exptl_crystal_face_index_l' _import.get [{'save':Miller_index 'file':templ_attr.cif}] _name.category_id exptl_crystal_face _name.object_id index_l save_ save__exptl_crystal_face.perp_dist _definition.id '_exptl_crystal_face.perp_dist' loop_ _alias.definition_id '_exptl_crystal_face.perp_dist' '_exptl_crystal_face_perp_dist' _definition.update 2012-11-22 _description.text ; Perpendicular distance of face to the centre of rotation of the crystal. ; _name.category_id exptl_crystal_face _name.object_id perp_dist _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_SPACE_GROUP _definition.id SPACE_GROUP _definition.scope Category _definition.class Set _definition.update 2016-05-06 _description.text ; The CATEGORY of data items used to specify space group information about the crystal used in the diffraction measurements. Space-group types are identified by their number as listed in International Tables for Crystallography Volume A, or by their Schoenflies symbol. Specific settings of the space groups can be identified by their Hall symbol, by specifying their symmetry operations or generators, or by giving the transformation that relates the specific setting to the reference setting based on International Tables Volume A and stored in this dictionary. The commonly used Hermann-Mauguin symbol determines the space-group type uniquely but several different Hermann-Mauguin symbols may refer to the same space-group type. A Hermann-Mauguin symbol contains information on the choice of the basis, but not on the choice of origin. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id EXPTL _name.object_id SPACE_GROUP save_ save_space_group.Bravais_type _definition.id '_space_group.Bravais_type' _definition.update 2014-06-12 _description.text ; The symbol denoting the lattice type (Bravais type) to which the translational subgroup (vector lattice) of the space group belongs. It consists of a lower-case letter indicating the crystal system followed by an upper-case letter indicating the lattice centring. The setting-independent symbol mS replaces the setting-dependent symbols mB and mC, and the setting-independent symbol oS replaces the setting-dependent symbols oA, oB and oC. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed., p. 15. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group _name.object_id Bravais_type _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state aP mP mS oP oS oI oF tP tI hP hR cP cI cF loop_ _description_example.case _description_example.detail aP 'triclinic (anorthic) primitive lattice' save_ save_space_group.centring_type _definition.id '_space_group.centring_type' _definition.update 2014-06-12 _description.text ; Symbol for the lattice centring. This symbol may be dependent on the coordinate system chosen. ; _name.category_id space_group _name.object_id centring_type _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail P 'primitive no centring' A 'A-face centred (0,1/2,1/2)' B 'B-face centred (1/2,0,1/2)' C 'C-face centred (1/2,1/2,0)' F 'all faces centred (0,1/2,1/2), (1/2,0,1/2), (1/2,1/2,0)' I 'body centred (1/2,1/2,1/2)' R 'rhombohedral obverse centred (2/3,1/3,1/3), (1/3,2/3,2/3)' Rrev 'rhombohedral reverse centred (1/3,2/3,1/3), (2/3,1/3,2/3)' H 'hexagonal centred (2/3,1/3,0), (1/3,2/3,0)' save_ save__space_group.crystal_system _definition.id '_space_group.crystal_system' loop_ _alias.definition_id '_space_group_crystal_system' '_symmetry.cell_setting' _definition.update 2016-05-09 _description.text ; The name of the system of geometric crystal classes of space groups (crystal system) to which the space group belongs. Note that rhombohedral space groups belong to the trigonal system. ; _name.category_id space_group _name.object_id crystal_system _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state triclinic monoclinic orthorhombic tetragonal trigonal hexagonal cubic _enumeration.default triclinic loop_ _method.purpose _method.expression Validation ; setting = _space_group.crystal_system a = _cell.length_a b = _cell.length_b c = _cell.length_c d = 0.01 alp = _cell.angle_alpha bet = _cell.angle_beta gam = _cell.angle_gamma warn_len = 'Possible mismatch between cell lengths and cell setting' warn_ang = 'Possible mismatch between cell angles and cell setting' If(setting == 'triclinic') { If( Abs(a-b)d && Abs(bet-90)>d ) || ( Abs(alp-90)>d && Abs(gam-90)>d ) || ( Abs(bet-90)>d && Abs(gam-90)>d ) ) Throw( warn_ang) } Else If(setting == 'orthorhombic') { If( Abs(a-b)d || Abs(bet-90)>d || Abs(gam-90)>d ) Throw( warn_ang) } Else If(setting == 'tetragonal') { If( Abs(a-b)d && Abs(a-c)>d ) Throw( warn_len) If( Abs(alp-90)>d || Abs(bet-90)>d || Abs(gam-90)>d ) Throw( warn_ang) } Else If(setting == 'trigonal' || setting == 'hexagonal') { If( Abs(a-b)d && Abs(a-c)>d ) Throw( warn_len) If( Abs(alp-90)d || Abs(alp-90)>d || Abs(bet-90)>d) Throw( warn_ang) } Else If(setting == 'rhombohedral') { If( Abs(a-b)>d || Abs(a-c)>d || Abs(b-c)>d ) Throw( warn_len) If( Abs(alp-90)d || Abs(alp-gam)>d || Abs(bet-gam)>d) Throw( warn_ang) } Else If(setting == 'cubic') { If( Abs(a-b)>d || Abs(a-c)>d || Abs(b-c)>d ) Throw( warn_len) If( Abs(alp-90)>d || Abs(bet-90)>d || Abs(gam-90)>d ) Throw( warn_ang) } ; save_ save_space_group.IT_coordinate_system_code _definition.id '_space_group.IT_coordinate_system_code' _definition.update 2016-05-13 _description.text ; A qualifier taken from the enumeration list identifying which setting in International Tables for Crystallography Volume A (2002) (IT) is used. See IT Table 4.3.2.1, Section 2.2.16, Table 2.2.16.1, Section 2.2.16.1 and Fig. 2.2.6.4. This item is not computer-interpretable and cannot be used to define the coordinate system. Use _space_group.transform_* instead. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group _name.object_id IT_coordinate_system_code _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail 'b1' 'monoclinic unique axis b, cell choice 1, abc' 'b2' 'monoclinic unique axis b, cell choice 2, abc' 'b3' 'monoclinic unique axis b, cell choice 3, abc' '-b1' 'monoclinic unique axis b, cell choice 1, c-ba' '-b2' 'monoclinic unique axis b, cell choice 2, c-ba' '-b3' 'monoclinic unique axis b, cell choice 3, c-ba' 'c1' 'monoclinic unique axis c, cell choice 1, abc' 'c2' 'monoclinic unique axis c, cell choice 2, abc' 'c3' 'monoclinic unique axis c, cell choice 3, abc' '-c1' 'monoclinic unique axis c, cell choice 1, ba-c' '-c2' 'monoclinic unique axis c, cell choice 2, ba-c' '-c3' 'monoclinic unique axis c, cell choice 3, ba-c' 'a1' 'monoclinic unique axis a, cell choice 1, abc' 'a2' 'monoclinic unique axis a, cell choice 2, abc' 'a3' 'monoclinic unique axis a, cell choice 3, abc' '-a1' 'monoclinic unique axis a, cell choice 1, -acb' '-a2' 'monoclinic unique axis a, cell choice 2, -acb' '-a3' 'monoclinic unique axis a, cell choice 3, -acb' 'abc' 'orthorhombic' 'ba-c' 'orthorhombic' 'cab' 'orthorhombic' '-cba' 'orthorhombic' 'bca' 'orthorhombic' 'a-cb' 'orthorhombic' '1abc' 'orthorhombic origin choice 1' '1ba-c' 'orthorhombic origin choice 1' '1cab' 'orthorhombic origin choice 1' '1-cba' 'orthorhombic origin choice 1' '1bca' 'orthorhombic origin choice 1' '1a-cb' 'orthorhombic origin choice 1' '2abc' 'orthorhombic origin choice 2' '2ba-c' 'orthorhombic origin choice 2' '2cab' 'orthorhombic origin choice 2' '2-cba' 'orthorhombic origin choice 2' '2bca' 'orthorhombic origin choice 2' '2a-cb' 'orthorhombic origin choice 2' '1' 'tetragonal or cubic origin choice 1' '2' 'tetragonal or cubic origin choice 2' 'h' 'trigonal using hexagonal axes' 'r' 'trigonal using rhombohedral axes' save_ save__space_group.IT_number _definition.id '_space_group.IT_number' loop_ _alias.definition_id '_space_group.IT_number' '_space_group_IT_number' '_symmetry.Int_Tables_number' _definition.update 2016-05-09 _description.text ; The number as assigned in International Tables for Crystallography Vol A, specifying the proper affine class (i.e. the orientation preserving affine class) of space groups (crystallographic space group type) to which the space group belongs. This number defines the space group type but not the coordinate system expressed. ; _name.category_id space_group _name.object_id IT_number _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 1:230 save_ save_space_group.Laue_class _definition.id '_space_group.Laue_class' _definition.update 2014-06-12 _description.text ; The Hermann-Mauguin symbol of the geometric crystal class of the point group of the space group where a centre of inversion is added if not already present. ; _name.category_id space_group _name.object_id Laue_class _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state '-1' '2/m' 'mmm' '4/m' '4/mmm' '-3' '-3m' '6/m' '6/mmm' 'm-3' 'm-3m' save_ save__space_group.multiplicity _definition.id '_space_group.multiplicity' _definition.update 2016-05-13 _description.text ; Number of unique symmetry elements in the space group. ; _name.category_id space_group _name.object_id multiplicity _type.purpose Number _type.source Derived _type.container Single _type.contents Count _enumeration.range 1:192 loop_ _method.purpose _method.expression Evaluation ; n = 0 Loop s as space_group_symop n += 1 _space_group.multiplicity = n ; save_ save__space_group.name_H-M_alt _definition.id '_space_group.name_H-M_alt' loop_ _alias.definition_id '_space_group_name_H-M_alt' _definition.update 2016-05-13 _description.text ; _space_group.name_H_M_alt allows for any Hermann-Mauguin symbol to be given. The way in which this item is used is determined by the user and in general is not intended to be interpreted by computer. It may, for example, be used to give one of the extended Hermann-Mauguin symbols given in Table 4.3.1 of International Tables for Crystallography Vol. A (1995) or a Hermann-Mauguin symbol for a conventional or unconventional setting. Each component of the space group name is separated by a space or underscore. The use of space is strongly recommended. The underscore is only retained because it was used in earlier archived files. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space group type uniquely but a given space group type may be described by more than one Hermann-Mauguin symbol. The space group type is best described using _space_group_IT_number. The Hermann-Mauguin symbol may contain information on the choice of basis though not on the choice of origin. To define the setting uniquely use _space_group.name_Hall or list the symmetry operations. ; _name.category_id space_group _name.object_id name_H_M_alt _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case _description_example.detail 'P 1 21/m 1' 'space group No. 10' 'P 2/n 2/n 2/n (origin at -1)' 'space group No. 48 origin 2' 'R -3 2/m' 'space group No. 166 rhomb' ; loop_ _space_group.id _space_group.name_H_M_alt '1' 'C m c m' '2' 'C 2/c 2/m 21/m' '3' 'A m a m' ; 'three examples for space group No. 63' save_ save_space_group.name_H-M_ref _definition.id '_space_group.name_H-M_ref' _definition.update 2016-05-13 _description.text ; The short international Hermann-Mauguin space-group symbol as defined in Section 2.2.3 and given as the first item of each space-group table in Part 7 of International Tables for Crystallography Volume A (2002). Each component of the space-group name is separated by a space or an underscore character. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The short international Hermann-Mauguin symbol determines the space-group type uniquely. However, the space-group type is better described using _space_group.IT_number or _space_group.name_Schoenflies. The short international Hermann-Mauguin symbol contains no information on the choice of basis or origin. To define the setting uniquely use _space_group.name_Hall, list the symmetry operations or generators, or give the transformation that relates the setting to the reference setting defined in this dictionary under _space_group.reference_setting. _space_group.name_H-M_alt may be used to give the Hermann-Mauguin symbol corresponding to the setting used. In the enumeration list, each possible value is identified by space-group number and Schoenflies symbol. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group _name.object_id name_H_M_ref _type.purpose State _type.source Assigned _type.container Single _type.contents Code _import.get [{"file":'templ_enum.cif' "save":'H_M_ref'}] save_ save__space_group.name_Hall _definition.id '_space_group.name_Hall' loop_ _alias.definition_id '_space_group.name_Hall' '_space_group_name_Hall' '_symmetry_space_group_name_Hall' '_symmetry.space_group_name_Hall' _definition.update 2016-05-09 _description.text ; Space group symbol defined by Hall. Each component of the space group name is separated by a space or an underscore. The use of space is strongly recommended because it specifies the coordinate system. The underscore in the name is only retained because it was used in earlier archived files. It should not be used in new CIFs. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525 [See also International Tables for Crystallography, Vol.B (1993) 1.4 Appendix B] ; _name.category_id space_group _name.object_id name_Hall _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'P 2ac 2n' '-R 3 2"' 'P 61 2 2 (0 0 -1)' save_ save_space_group.name_H-M_alt_description _definition.id '_space_group.name_H-M_alt_description' _definition.update 2016-05-13 _description.text ; A free-text description of the code appearing in _space_group.name_H-M_alt. ; _name.category_id space_group _name.object_id name_H_M_alt_description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_space_group.name_H-M_full _definition.id '_space_group.name_H-M_full' loop_ _alias.definition_id '_symmetry.space_group_name_H-M' '_symmetry_space_group_name_H-M' _definition.update 2014-06-12 _description.text ; The full international Hermann-Mauguin space-group symbol as defined in Section 2.2.3 and given as the second item of the second line of each of the space-group tables of Part 7 of International Tables for Crystallography Volume A (2002). Each component of the space-group name is separated by a space or an underscore character. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space-group type uniquely but a given space-group type may be described by more than one Hermann-Mauguin symbol. The space-group type is best described using _space_group.IT_number or _space_group.name_Schoenflies. The full international Hermann-Mauguin symbol contains information about the choice of basis for monoclinic and orthorhombic space groups but does not give information about the choice of origin. To define the setting uniquely use _space_group.name_Hall, list the symmetry operations or generators, or give the transformation relating the setting used to the reference setting defined in this dictionary under _space_group.reference_setting. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group _name.object_id name_H_M_full _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case _description_example.detail 'P 21/n 21/m 21/a' 'full symbol for Pnma' save_ save_space_group.name_Schoenflies _definition.id '_space_group.name_Schoenflies' _definition.update 2014-06-12 _description.text ; The Schoenflies symbol as listed in International Tables for Crystallography Volume A denoting the proper affine class (i.e. orientation-preserving affine class) of space groups (space-group type) to which the space group belongs. This symbol defines the space-group type independently of the coordinate system in which the space group is expressed. The symbol is given with a period, '.', separating the Schoenflies point group and the superscript. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group _name.object_id name_Schoenflies _type.purpose State _type.source Assigned _type.container Single _type.contents Code _import.get [{"file":'templ_enum.cif' "save":'Schoenflies'}] loop_ _description_example.case _description_example.detail 'C2h.5' 'Schoenflies symbol for space group No. 14' save_ save_space_group.Patterson_name_H-M _definition.id '_space_group.Patterson_name_H-M' _definition.update 2016-05-13 _description.text ; The Hermann-Mauguin symbol of the type of that centrosymmetric symmorphic space group to which the Patterson function belongs; see Table 2.2.5.1 in International Tables for Crystallography Volume A (2002). A space separates each symbol referring to different axes. Underscores may replace the spaces, but this use is discouraged. Subscripts should appear without special symbols. Bars should be given as negative signs before the number to which they apply. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed., Table 2.2.5.1. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group _name.object_id Patterson_name_H_M _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case 'P -1' 'P 2/m' 'C 2/m' 'P m m m' 'C m m m' 'I m m m' 'F m m m' 'P 4/m' 'I 4/m' 'P 4/m m m' 'I 4/m m m' 'P -3' 'R -3' 'P -3 m 1' 'R -3 m' 'P -3 1 m' 'P 6/m' 'P 6/m m m' 'P m -3' 'I m -3' 'F m -3' 'P m -3 m' 'I m -3 m' 'F m -3 m' save_ save_space_group.point_group_H-M _definition.id '_space_group.point_group_H-M' _definition.update 2016-05-13 _description.text ; The Hermann-Mauguin symbol denoting the geometric crystal class of space groups to which the space group belongs, and the geometric crystal class of point groups to which the point group of the space group belongs. ; _name.category_id space_group _name.object_id point_group_H_M _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case '-4' '4/m' save_ save_SPACE_GROUP_GENERATOR _definition.id SPACE_GROUP_GENERATOR _definition.scope Category _definition.class Loop _definition.update 2016-05-10 _description.text ; The CATEGORY of data items used to list generators for the space group ; _name.category_id SPACE_GROUP _name.object_id space_group_generator _category.key_id '_space_group_generator.key' loop_ _category_key.name '_space_group_generator.key' save_ save_space_group_generator.key _definition.id '_space_group_generator.key' _definition.update 2016-05-10 _description.text ; Arbitrary identifier for each entry in the _space_group_generator.xyz list. ; _name.category_id space_group_generator _name.object_id key _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_space_group_generator.xyz _definition.id '_space_group_generator.xyz' _definition.update 2016-05-10 _description.text ; A parsable string giving one of the symmetry generators of the space group in algebraic form. If W is a matrix representation of the rotational part of the generator defined by the positions and signs of x, y and z, and w is a column of translations defined by the fractions, an equivalent position X' is generated from a given position X by X' = WX + w. (Note: X is used to represent the bold italic x in International Tables for Crystallography Volume A, Section 5.) When a list of symmetry generators is given, it is assumed that the complete list of symmetry operations of the space group (including the identity operation) can be generated through repeated multiplication of the generators, that is, (W3, w3) is an operation of the space group if (W2,w2) and (W1,w1) [where (W1,w1) is applied first] are either operations or generators and: W3 = W2 x W1 w3 = W2 x w1 + w2. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group_generator _name.object_id xyz _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code _enumeration.default 'x,y,z' loop_ _description_example.case _description_example.detail 'x,1/2-y,1/2+z' ''' c glide reflection through the plane (x,1/4,z) chosen as one of the generators of the space group''' save_ save_SPACE_GROUP_SYMOP _definition.id SPACE_GROUP_SYMOP _definition.scope Category _definition.class Loop _definition.update 2016-05-10 _description.text ; The CATEGORY of data items used to describe symmetry equivalent sites in the crystal unit cell. ; _name.category_id SPACE_GROUP _name.object_id SPACE_GROUP_SYMOP _category.key_id '_space_group_symop.id' loop_ _category_key.name '_space_group_symop.id' save_ save__space_group_symop.id _definition.id '_space_group_symop.id' loop_ _alias.definition_id '_space_group_symop.id' '_space_group_symop_id' '_symmetry_equiv.pos_site_id' _definition.update 2016-05-13 _description.text ; Index identifying each entry in the _space_group_symop.operation_xyz list. It is normally the sequence number of the entry in that list, and should be identified with the code 'n' in the geometry symmetry codes of the form 'n_klm'. The identity operation (i.e. _space_group_symop.operation_xyz set to 'x,y,z') should be set to 1. ; _name.category_id space_group_symop _name.object_id id _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _enumeration.range 1: loop_ _method.purpose _method.expression Evaluation ; _space_group_symop.id = Current_Row(space_group_symop) + 1 ; save_ save__space_group_symop.operation_xyz _definition.id '_space_group_symop.operation_xyz' loop_ _alias.definition_id '_space_group_symop.operation_xyz' '_space_group_symop_operation_xyz' '_symmetry_equiv.pos_as_xyz' '_symmetry_equiv_pos_as_xyz' _definition.update 2016-05-13 _description.text ; A parsable string giving one of the symmetry operations of the space group in algebraic form. If W is a matrix representation of the rotational part of the symmetry operation defined by the positions and signs of x, y and z, and w is a column of translations defined by fractions, an equivalent position X' is generated from a given position X by the equation X' = WX + w (Note: X is used to represent bold_italics_x in International Tables for Crystallography Vol. A, Part 5) When a list of symmetry operations is given, it must contain a complete set of coordinate representatives which generates all the operations of the space group by the addition of all primitive translations of the space group. Such representatives are to be found as the coordinates of the general-equivalent position in International Tables for Crystallography Vol. A (2002), to which it is necessary to add any centring translations shown above the general-equivalent position. That is to say, it is necessary to list explicitly all the symmetry operations required to generate all the atoms in the unit cell defined by the setting used. ; _name.category_id space_group_symop _name.object_id operation_xyz _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case _description_example.detail 'x,1/2-y,1/2+z' 'glide reflection through the plane (x,1/4,z) with glide vector (1/2)c' save_ save_space_group_symop.operation_description _definition.id '_space_group_symop.operation_description' _definition.update 2016-05-13 _description.text ; An optional text description of a particular symmetry operation of the space group. ; _name.category_id space_group_symop _name.object_id operation_description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__space_group_symop.R _definition.id '_space_group_symop.R' _definition.update 2016-05-13 _description.text ; A matrix containing the symmetry rotation operations of a space group | r11 r12 r13 | R = | r21 r22 r23 | | r31 r32 r33 | ; _name.category_id space_group_symop _name.object_id R _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; sm = _space_group_symop.Seitz_matrix _space_group_symop.R = [[sm[0,0],sm[0,1],sm[0,2]], [sm[1,0],sm[1,1],sm[1,2]], [sm[2,0],sm[2,1],sm[2,2]]] ; save_ save__space_group_symop.RT _definition.id '_space_group_symop.RT' _definition.update 2016-05-13 _description.text ; The TRANSPOSE of the symmetry rotation matrix representing the point group opertions of the space group | r11 r21 r31 | RT = | r12 r22 r32 | | r13 r23 r33 | ; _name.category_id space_group_symop _name.object_id RT _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; _space_group_symop.RT = Transpose (_space_group_symop.R) ; save_ save__space_group_symop.Seitz_matrix _definition.id '_space_group_symop.Seitz_matrix' _definition.update 2016-05-13 _description.text ; A matrix containing the symmetry operations of a space group in 4x4 Seitz format. | r11 r12 r13 t1 | | R T | | r21 r22 r23 t2 | | 0 1 | | r31 r32 r33 t3 | | 0 0 0 1 | ; _name.category_id space_group_symop _name.object_id Seitz_matrix _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [4 4] loop_ _method.purpose _method.expression Evaluation ; _space_group_symop.Seitz_matrix = SeitzFromJones (_space_group_symop.operation_xyz) ; save_ save__space_group_symop.T _definition.id '_space_group_symop.T' _definition.update 2016-05-13 _description.text ; A vector containing the symmetry translation operations of a space group. ; _name.category_id space_group_symop _name.object_id T _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; sm = _space_group_symop.Seitz_matrix _space_group_symop.T = [sm[0,3],sm[1,3],sm[2,3]] ; save_ save_SPACE_GROUP_WYCKOFF _definition.id SPACE_GROUP_WYCKOFF _definition.scope Category _definition.class Loop _definition.update 2014-06-12 _description.text ; Contains information about Wyckoff positions of a space group. Only one site can be given for each special position but the remainder can be generated by applying the symmetry operations stored in _space_group_symop.operation_xyz. ; _name.category_id SPACE_GROUP _name.object_id SPACE_GROUP_WYCKOFF _category.key_id '_space_group_Wyckoff.id' loop_ _category_key.name '_space_group_Wyckoff.id' save_ save_space_group_Wyckoff.coords_xyz _definition.id '_space_group_Wyckoff.coords_xyz' _definition.update 2014-06-12 _description.text ; Coordinates of one site of a Wyckoff position expressed in terms of its fractional coordinates (x,y,z) in the unit cell. To generate the coordinates of all sites of this Wyckoff position, it is necessary to multiply these coordinates by the symmetry operations stored in _space_group_symop.operation_xyz. ; _name.category_id space_group_Wyckoff _name.object_id coords_xyz _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code _enumeration.default 'x,y,z' loop_ _description_example.case _description_example.detail 'x,1/2,0' 'coordinates of Wyckoff site with 2.. symmetry' save_ save_space_group_Wyckoff.id _definition.id '_space_group_Wyckoff.id' _definition.update 2014-06-12 _description.text ; An arbitrary code that is unique to a particular Wyckoff position. ; _name.category_id space_group_Wyckoff _name.object_id id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_space_group_Wyckoff.letter _definition.id '_space_group_Wyckoff.letter' _definition.update 2014-06-12 _description.text ; The Wyckoff letter associated with this position, as given in International Tables for Crystallography Volume A. The enumeration value '\a' corresponds to the Greek letter 'alpha' used in International Tables. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group_Wyckoff _name.object_id letter _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state a b c d e f g h i j k l m n o p q r s t u v w x y z '\a' save_ save_space_group_Wyckoff.multiplicity _definition.id '_space_group_Wyckoff.multiplicity' _definition.update 2014-06-12 _description.text ; The multiplicity of this Wyckoff position as given in International Tables Volume A. It is the number of equivalent sites per conventional unit cell. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group_Wyckoff _name.object_id multiplicity _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer save_ save_space_group_Wyckoff.site_symmetry _definition.id '_space_group_Wyckoff.site_symmetry' _definition.update 2014-06-12 _description.text ; The subgroup of the space group that leaves the point fixed. It is isomorphic to a subgroup of the point group of the space group. The site-symmetry symbol indicates the symmetry in the symmetry direction determined by the Hermann-Mauguin symbol of the space group (see International Tables for Crystallography Volume A, Section 2.2.12). Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. Dordrecht: Kluwer Academic Publishers. ; _name.category_id space_group_Wyckoff _name.object_id site_symmetry _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case _description_example.detail '2.22' 'position 2b in space group No. 94, P 42 21 2' '42.2' 'position 6b in space group No. 222, P n -3 n' '2..' ; Site symmetry for the Wyckoff position 96f in space group No. 228, F d -3 c. The site-symmetry group is isomorphic to the point group 2 with the twofold axis along one of the {100} directions. ; save_ save_FUNCTION _definition.id FUNCTION _definition.scope Category _definition.class Functions _definition.update 2012-12-18 _description.text ; The crystallographic functions the invoked in the definition methods of CORE STRUCTURE data items defined and used with in the Crystallographic Information Framework (CIF). ; _name.category_id CIF_CORE _name.object_id FUNCTION save_ save__function.AtomType _definition.id '_function.AtomType' _definition.update 2013-04-17 _description.text ; The function r = AtomType( s ) returns an atom type symbol (element name) from the atom site label. ; _name.category_id function _name.object_id AtomType _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _method.purpose _method.expression Evaluation ; Function AtomType( s :[Single, Code]) { # atom label m = Len(s) n = 1 If (m > 1 and s[1] not in '0123456789') n = 2 If (m > 2 and s[2] in '+-' ) n = 3 If (m > 3 and s[3] in '+-' ) n = 4 AtomType = s[0:n] } ; save_ save__function.Closest _definition.id '_function.Closest' _definition.update 2012-10-16 _description.text ; The function u, d = Closest( v, u ) returns the real coordinate vector U which is the closest cell- translated occurence of the vector V to the vector W. D is the cell translation vector required to move V to U. ; _name.category_id function _name.object_id Closest _type.purpose Number _type.source Derived _type.container List _type.contents 'Matrix(Real,Real,Real)' _type.dimension [2] loop_ _method.purpose _method.expression Evaluation ; Function Closest( v :[Matrix, Real], # coord vector to be cell translated w :[Matrix, Real]) { # target vector d = v - w t = Int( Mod( 99.5 + d, 1.0 ) - d ) Closest = List ( v+t, t ) } ; save_ save__function.SeitzFromJones _definition.id '_function.SeitzFromJones' _definition.update 2013-04-24 _description.text ; The function s = SeitzFromJones( j ) returns a 4x4 Seitz matrix from the Jones faithful representation of the equivalent position which is a character string e.g. 1/2+x,-x,z. ; _name.category_id function _name.object_id SeitzFromJones _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [4 4] loop_ _method.purpose _method.expression Evaluation ; Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation joneschrs = "123456xyz/,+- " s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]]) axis = 0 sign = 1 inum = 0 do i=0,Len(j)-1 { c = j[i] If (c not in joneschrs) print 'illegal char in symmetry xyz' If (c == ' ') Next If (c == ',') { axis += 1 inum = 0 sign = 1 } Else If (c == '+') sign = +1 Else If (c == '-') sign = -1 Else If (c == 'x') s[axis,0] = sign Else If (c == 'y') s[axis,1] = sign Else If (c == 'z') s[axis,2] = sign Else { If (inum == 0) m = AtoI(c) If (inum == 1 and c != '/') print 'illegal num in symmetry xyz' If (inum == 2) { n = AtoI(c) If(n == 5) print 'illegal translation in symmetry xyz' s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.) sign = 1 } inum += 1 } } SeitzFromJones = s } ; save_ save__function.SymEquiv _definition.id '_function.SymEquiv' _definition.update 2016-05-13 _description.text ; The function xyz' = SymEquiv( symop, xyz ) returns a fractional coordinate vector xyz' which is input vector xyz transformed by the input symop 'n_pqr' applied to the symmetry equivalent matrix extracted from the category space_group_symop. ; _name.category_id function _name.object_id SymEquiv _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; Function SymEquiv( c :[Single, Symop], # symop string n_pqr x :[Matrix, Real] ){ # fract coordinate vector s = space_group_symop [ SymKey( c ) ] SymEquiv = s.R * x + s.T + SymLat( c ) } ; save_ save__function.SymKey _definition.id '_function.SymKey' _definition.update 2012-12-17 _description.text ; The function m = SymKey( s ) returns an integer index to the Seitz matrices from the character string of the form 'n_pqr'. ; _name.category_id function _name.object_id SymKey _type.purpose Number _type.source Derived _type.container Single _type.contents Index _enumeration.range 1:192 loop_ _method.purpose _method.expression Evaluation ; Function SymKey( s :[Single, Symop]) { # symop string If (s == '.') n = 1 Else n = AtoI(s[0]) SymKey = n # index from 1 } ; save_ save__function.SymLat _definition.id '_function.SymLat' _definition.update 2013-03-10 _description.text ; The function v = SymLat( s ) returns a vector of the cell translations applied to the coordinates from the character string of the form 'n_pqr'. i.e. p-5, q-5, r-5. ; _name.category_id function _name.object_id SymLat _type.purpose Number _type.source Derived _type.container Matrix _type.contents Integer _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; Function SymLat( s :[Single, Symop]) { # symop string If (s[0] == ' ') v = [ 5, 5, 5 ] Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ] SymLat = v - 5 } ; save_ save__function.Symop _definition.id '_function.Symop' _definition.update 2006-06-30 _description.text ; The function s = Symop( n, t ) returns a character string of the form 'n_pqr' where n is the symmetry equivalent site number and [p,q,r] is the cell translation vector PLUS [5,5,5]. ; _name.category_id function _name.object_id Symop _type.purpose Composite _type.source Derived _type.container Single _type.contents Symop loop_ _method.purpose _method.expression Evaluation ; Function Symop( n :[Single, Integer], # symmetry equivalent site number t :[List , Integer]) { # cell translation vector d = t + 5 Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]` } ; save_ save_MODEL _definition.id MODEL _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; Items in the MODEL Category specify data for the crystal structure postulated and modelled from the atomic coordinates derived and refined from the diffraction information. The structural model is described principally in terms of the geometry of the 'connected' atom sites and the crystal symmetry in which they reside. ; _name.category_id CIF_CORE _name.object_id MODEL save_ save_GEOM _definition.id GEOM _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to specify the geometry of the structural model as derived from the atomic sites. The geometry is expressed in terms of the interatomic angles (GEOM_ANGLE data), covalent bond distances (GEOM_BOND data), contact distances (GEOM_CONTACT data), hydrogen bonds (GEOM_HBOND data) and torsion geometry (GEOM_TORSION data). Geometry data are usually redundant, in that they can be calculated from other more fundamental quantities in the data block. However, they serve the dual purposes of providing a check on the correctness of both sets of data and of enabling the most important geometric data to be identified for publication by setting the appropriate publication flag. ; _name.category_id MODEL _name.object_id GEOM save_ save__geom.bond_distance_incr _definition.id '_geom.bond_distance_incr' loop_ _alias.definition_id '_geom.bond_distance_incr' _definition.update 2012-11-22 _description.text ; Increment added to the bond radii for the atomic species to specify the maximum permitted "bonded" distance between two atom sites. ; _name.category_id geom _name.object_id bond_distance_incr _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.default 0.2 _units.code angstroms save_ save__geom.bond_distance_min _definition.id '_geom.bond_distance_min' loop_ _alias.definition_id '_geom.bond_distance_min' _definition.update 2012-11-22 _description.text ; Minimum permitted "bonded" distance between two atom sites. ; _name.category_id geom _name.object_id bond_distance_min _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.default 0.2 _units.code angstroms save_ save__geom.contact_distance_incr _definition.id '_geom.contact_distance_incr' loop_ _alias.definition_id '_geom.contact_distance_incr' _definition.update 2012-11-22 _description.text ; Increment added to the bond radii for the atomic species to specify the maximum permitted "contact" distance between two "non-bonded" atom sites. ; _name.category_id geom _name.object_id contact_distance_incr _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.default 0.2 _units.code angstroms save_ save__geom.contact_distance_min _definition.id '_geom.contact_distance_min' loop_ _alias.definition_id '_geom.contact_distance_min' _definition.update 2012-11-22 _description.text ; Minimum permitted "contact" distance between two "non-bonded" atom sites. ; _name.category_id geom _name.object_id contact_distance_min _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.default 0.2 _units.code angstroms save_ save__geom.special_details _definition.id '_geom.special_details' loop_ _alias.definition_id '_geom.special_details' '_geom_special_details' '_geom.details' _definition.update 2012-11-22 _description.text ; Description of geometry information not covered by the existing data names in the geometry categories, such as least-squares planes. ; _name.category_id geom _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_GEOM_ANGLE _definition.id GEOM_ANGLE _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to specify the geometry angles in the structural model as derived from the atomic sites. ; _name.category_id GEOM _name.object_id GEOM_ANGLE loop_ _method.purpose _method.expression Evaluation ; dmin = _geom.bond_distance_min Loop m1 as model_site :i { # loop vertex model site rad1 = m1.radius_bond + _geom.bond_distance_incr Loop m2 as model_site :j { # loop first target site If (i==j or m1.mole_index != m2.mole_index) Next v1 = m2.Cartn_xyz - m1.Cartn_xyz d1 = Norm (v1) If (d1(rad1+m2.radius_bond)) Next rad2 = m2.radius_bond + _geom.bond_distance_incr Loop m3 as model_site :k>j { # loop second target site If (i==k or m1.mole_index != m3.mole_index) Next v2 = m3.Cartn_xyz - m1.Cartn_xyz d2 = Norm (v2) If (d2(rad2+m3.radius_bond)) Next angle = Acosd ( v1*v2 / (d1*d2) ) geom_angle( .atom_site_label_1 = m2.label, .atom_site_label_2 = m1.label, .atom_site_label_3 = m3.label, .site_symmetry_1 = m2.symop, .site_symmetry_2 = m1.symop, .site_symmetry_3 = m3.symop, .distances = List ( d1, d2 ), .value = angle ) } } } ; loop_ _category_key.name '_geom_angle.atom_site_label_1' '_geom_angle.atom_site_label_2' '_geom_angle.atom_site_label_3' '_geom_angle.site_symmetry_1' '_geom_angle.site_symmetry_2' '_geom_angle.site_symmetry_3' save_ save__geom_angle.atom_site_label_1 _definition.id '_geom_angle.atom_site_label_1' loop_ _alias.definition_id '_geom_angle.atom_site_label_1' '_geom_angle_atom_site_label_1' '_geom_angle.atom_site_id_1' _import.get [{'save':atom_site_id 'file':templ_attr.cif}] _name.category_id geom_angle _name.object_id atom_site_label_1 save_ save__geom_angle.atom_site_label_2 _definition.id '_geom_angle.atom_site_label_2' _definition.update 2016-08-31 _description.text ; The unique identifier for the vertex atom of the angle. ; loop_ _alias.definition_id '_geom_angle.atom_site_label_2' '_geom_angle_atom_site_label_2' '_geom_angle.atom_site_id_2' _name.category_id geom_angle _name.object_id atom_site_label_2 _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__geom_angle.atom_site_label_3 _definition.id '_geom_angle.atom_site_label_3' loop_ _alias.definition_id '_geom_angle.atom_site_label_3' '_geom_angle_atom_site_label_3' '_geom_angle.atom_site_id_3' _import.get [{'save':atom_site_id 'file':templ_attr.cif}] _name.category_id geom_angle _name.object_id atom_site_label_3 save_ save__geom_angle.distances _definition.id '_geom_angle.distances' loop_ _alias.definition_id '_geom_angle.distances' _definition.update 2012-11-22 _description.text ; The pair of distances between sites 1 - 2 and 2 - 3. ; _name.category_id geom_angle _name.object_id distances _type.purpose Measurand _type.source Derived _type.container List _type.contents Real _type.dimension [2] _units.code angstroms save_ save__geom_angle.publ_flag _definition.id '_geom_angle.publ_flag' loop_ _alias.definition_id '_geom_angle.publ_flag' '_geom_angle_publ_flag' _definition.update 2012-11-22 _description.text ; Code signals if the angle is referred to in a publication or should be placed in a table of significant angles. ; _name.category_id geom_angle _name.object_id publ_flag _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail no 'do not include angle in special list' n 'abbreviation for "no"' yes 'do include angle in special list' y 'abbreviation for "yes"' _enumeration.default no save_ save__geom_angle.site_symmetry_1 _definition.id '_geom_angle.site_symmetry_1' loop_ _alias.definition_id '_geom_angle.site_symmetry_1' '_geom_angle_site_symmetry_1' _import.get [{'save':site_symmetry 'file':templ_attr.cif}] _name.category_id geom_angle _name.object_id site_symmetry_1 save_ save__geom_angle.site_symmetry_2 _definition.id '_geom_angle.site_symmetry_2' loop_ _alias.definition_id '_geom_angle.site_symmetry_2' '_geom_angle_site_symmetry_2' _import.get [{'save':site_symmetry 'file':templ_attr.cif}] _name.category_id geom_angle _name.object_id site_symmetry_2 save_ save__geom_angle.site_symmetry_3 _definition.id '_geom_angle.site_symmetry_3' loop_ _alias.definition_id '_geom_angle.site_symmetry_3' '_geom_angle_site_symmetry_3' _import.get [{'save':site_symmetry 'file':templ_attr.cif}] _name.category_id geom_angle _name.object_id site_symmetry_3 save_ save__geom_angle.value _definition.id '_geom_angle.value' loop_ _alias.definition_id '_geom_angle' _definition.update 2012-12-14 _description.text ; Angle defined by the atoms located at atom_site_x/site_symmetry_x for x = 1,2,3. The vertex atom is at site x = 2. ; _name.category_id geom_angle _name.object_id value _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.:180. _units.code degrees loop_ _method.purpose _method.expression Evaluation ; With a as geom_angle xc = List() bundle = [[a.site_symmetry_1,a.atom_site_label_1], [a.site_symmetry_2,a.atom_site_label_2], [a.site_symmetry_3.a.atom_site_label_3]] for symop,label in bundle { xf = SymEquiv(symop, _atom_site[label].fract_xyz) xc ++= _atom_sites_Cartn_transform.matrix * xf } v1,v2 = xc[0]-xc[1], xc[2]-xc[1] _geom_angle.value = Acosd ( v1 * v2 / ( Norm (v1) * Norm (v2) ) ) ; save_ save__geom_angle.value_su _definition.id '_geom_angle.value_su' loop_ _alias.definition_id '_geom_angle.value_su' '_geom_angle_su' '_geom_angle.value_esd' _definition.update 2012-12-14 _description.text ; Standard Uncertainty of the angle defined by the sites identified by _geom_angle.id ; _name.category_id geom_angle _name.object_id value_su _name.linked_item_id '_geom_angle.value' _type.purpose SU _type.source Related _type.container Single _type.contents Real _units.code degrees save_ save_GEOM_BOND _definition.id GEOM_BOND _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to specify the geometry bonds in the structural model as derived from the atomic sites. ; _name.category_id GEOM _name.object_id GEOM_BOND loop_ _method.purpose _method.expression Evaluation ; dmin = _geom.bond_distance_min Loop m1 as model_site :i { rad = m1.radius_bond + _geom.bond_distance_incr Loop m2 as model_site :j { If (i==j or m1.mole_index != m2.mole_index) Next d = Norm (m1.Cartn_xyz - m2.Cartn_xyz) If (d(rad+m2.radius_bond)) Next geom_bond( .atom_site_label_1 = m1.label, .atom_site_label_2 = m2.label, .site_symmetry_1 = m1.symop, .site_symmetry_2 = m2.symop, .distance = d ) } } ; loop_ _category_key.name '_geom_bond.atom_site_label_1' '_geom_bond.atom_site_label_2' '_geom_bond.site_symmetry_1' '_geom_bond.site_symmetry_2' save_ save__geom_bond.atom_site_label_1 _definition.id '_geom_bond.atom_site_label_1' loop_ _alias.definition_id '_geom_bond.atom_site_label_1' '_geom_bond_atom_site_label_1' '_geom_bond.atom_site_id_1' _import.get [{'save':atom_site_id 'file':templ_attr.cif}] _name.category_id geom_bond _name.object_id atom_site_label_1 save_ save__geom_bond.atom_site_label_2 _definition.id '_geom_bond.atom_site_label_2' loop_ _alias.definition_id '_geom_bond.atom_site_label_2' '_geom_bond_atom_site_label_2' '_geom_bond.atom_site_id_2' _import.get [{'save':atom_site_id 'file':templ_attr.cif}] _name.category_id geom_bond _name.object_id atom_site_label_2 save_ save__geom_bond.distance _definition.id '_geom_bond.distance' loop_ _alias.definition_id '_geom_bond_distance' '_geom_bond.dist' _definition.update 2012-12-14 _description.text ; Intramolecular bond distance between the sites identified by _geom_bond.id ; _name.category_id geom_bond _name.object_id distance _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code angstroms loop_ _method.purpose _method.expression Evaluation ; With b as geom_bond xc = List() For [label,symop] in [[b.atom_site_label_1,b.site_symmetry_1], [b.atom_site_label_2,b.site_symmetry_2]] { xf = SymEquiv(symop, _atom_site[label].fract_xyz) xc ++= _atom_sites_Cartn_transform.matrix * xf } _geom_bond.distance = Norm ( xc[0] - xc[1] ) ; save_ save__geom_bond.distance_su _definition.id '_geom_bond.distance_su' loop_ _alias.definition_id '_geom_bond_distance_su' '_geom_bond.dist_esd' _definition.update 2012-12-14 _description.text ; Standard Uncertainty of the intramolecular bond distance between the sites identified by _geom_bond.id ; _name.category_id geom_bond _name.object_id distance_su _name.linked_item_id '_geom_bond.distance' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.: _units.code angstroms save_ save__geom_bond.multiplicity _definition.id '_geom_bond.multiplicity' loop_ _alias.definition_id '_geom_bond.multiplicity' '_geom_bond_multiplicity' _definition.update 2013-01-22 _description.text ; The number of times the given bond appears in the environment of the atoms labelled _geom_bond.atom_site_label_1. In cases where the full list of bonds is given, one of the series of equivalent bonds may be assigned the appropriate multiplicity while the others are assigned a value of 0. ; _name.category_id geom_bond _name.object_id multiplicity _type.purpose Number _type.source Derived _type.container Single _type.contents Count _enumeration.range 1: save_ save__geom_bond.publ_flag _definition.id '_geom_bond.publ_flag' loop_ _alias.definition_id '_geom_bond.publ_flag' '_geom_bond_publ_flag' _definition.update 2012-11-22 _description.text ; This code signals whether the angle is referred to in a publication or should be placed in a table of significant angles. ; _name.category_id geom_bond _name.object_id publ_flag _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail no 'do not include bond in special list' n 'abbreviation for "no"' yes 'do include bond in special list' y 'abbreviation for "yes"' _enumeration.default no save_ save__geom_bond.site_symmetry_1 _definition.id '_geom_bond.site_symmetry_1' loop_ _alias.definition_id '_geom_bond.site_symmetry_1' '_geom_bond_site_symmetry_1' _import.get [{'save':site_symmetry 'file':templ_attr.cif}] _name.category_id geom_bond _name.object_id site_symmetry_1 save_ save__geom_bond.site_symmetry_2 _definition.id '_geom_bond.site_symmetry_2' loop_ _alias.definition_id '_geom_bond.site_symmetry_2' '_geom_bond_site_symmetry_2' _import.get [{'save':site_symmetry 'file':templ_attr.cif}] _name.category_id geom_bond _name.object_id site_symmetry_2 save_ save__geom_bond.valence _definition.id '_geom_bond.valence' loop_ _alias.definition_id '_geom_bond.valence' '_geom_bond_valence' _definition.update 2012-12-11 _description.text ; Bond valence calculated from the bond distance. ; _name.category_id geom_bond _name.object_id valence _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code electrons save_ save_GEOM_CONTACT _definition.id GEOM_CONTACT _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to specify the interatomic contact distances in the structural model. ; _name.category_id GEOM _name.object_id GEOM_CONTACT loop_ _method.purpose _method.expression Evaluation ; Loop m1 as model_site { rb = m1.radius_bond + _geom.bond_distance_incr rc = m1.radius_contact + _geom.contact_distance_incr Loop m2 as model_site { If (m2.symop != '1_555') Next radb = rb + m2.radius_bond radc = rc + m2.radius_contact label = m2.label Loop s as space_group_symop :ns { axyz = s.R * m2.fract_xyz + s.T Do i = -2,2 { Do j = -2,2 { Do k = -2,2 { # cell translations tran = List ([i,j,k]) bxyz = axyz + tran cxyz = _atom_sites_Cartn_transform.matrix * bxyz d = Norm (cxyz - m1.Cartn_xyz) If (d < radb or d > radc) Next geom_contact( .atom_site_label_1 = m1.label, .site_symmetry_1 = m1.symop, .atom_site_label_2 = label, .site_symmetry_2 = Symop(ns+1,tran), .distance = d ) } } } } } } ; loop_ _category_key.name '_geom_contact.atom_site_label_1' '_geom_contact.atom_site_label_2' '_geom_contact.site_symmetry_1' '_geom_contact.site_symmetry_2' save_ save__geom_contact.atom_site_label_1 _definition.id '_geom_contact.atom_site_label_1' loop_ _alias.definition_id '_geom_contact.atom_site_label_1' '_geom_contact_atom_site_label_1' '_geom_contact.atom_site_id_1' _import.get [{'save':atom_site_id 'file':templ_attr.cif}] _name.category_id geom_contact _name.object_id atom_site_label_1 save_ save__geom_contact.atom_site_label_2 _definition.id '_geom_contact.atom_site_label_2' loop_ _alias.definition_id '_geom_contact.atom_site_label_2' '_geom_contact_atom_site_label_2' '_geom_contact.atom_site_id_2' _import.get [{'save':atom_site_id 'file':templ_attr.cif}] _name.category_id geom_contact _name.object_id atom_site_label_2 save_ save__geom_contact.distance _definition.id '_geom_contact.distance' loop_ _alias.definition_id '_geom_contact.distance' '_geom_contact_distance' '_geom_contact.dist' _definition.update 2012-12-14 _description.text ; Intermolecular distance between the atomic sites identifyed by _geom_contact.id ; _name.category_id geom_contact _name.object_id distance _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code angstroms loop_ _method.purpose _method.expression Evaluation ; With c as geom_contact xc = List() For [label,symop] in [[c.atom_site_label_1,c.site_symmetry_1, c.atom_site_label_2,c.site_symmetry_2]] { xf = SymEquiv(symop, _atom_site[label].fract_xyz) xc ++= _atom_sites_Cartn_transform.matrix * xf } _geom_contact.distance = Norm ( xc[0] - xc[1] ) ; save_ save__geom_contact.distance_su _definition.id '_geom_contact.distance_su' loop_ _alias.definition_id '_geom_contact.distance_su' '_geom_contact_distance_su' '_geom_contact.dist_esd' _definition.update 2012-12-14 _description.text ; Standard Uncertainty of the intermolecular distance between the atomic sites identified by _geom_contact.id ; _name.category_id geom_contact _name.object_id distance_su _name.linked_item_id '_geom_contact.distance' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.: _units.code angstroms save_ save__geom_contact.publ_flag _definition.id '_geom_contact.publ_flag' loop_ _alias.definition_id '_geom_contact.publ_flag' '_geom_contact_publ_flag' _definition.update 2012-11-22 _description.text ; This code signals whether the contact distance is referred to in a publication or should be placed in a list of significant contact distances. ; _name.category_id geom_contact _name.object_id publ_flag _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail no 'do not include distance in special list' n 'abbreviation for "no"' yes 'do include distance in special list' y 'abbreviation for "yes"' _enumeration.default no save_ save__geom_contact.site_symmetry_1 _definition.id '_geom_contact.site_symmetry_1' loop_ _alias.definition_id '_geom_contact.site_symmetry_1' '_geom_contact_site_symmetry_1' _import.get [{'save':site_symmetry 'file':templ_attr.cif}] _name.category_id geom_contact _name.object_id site_symmetry_1 save_ save__geom_contact.site_symmetry_2 _definition.id '_geom_contact.site_symmetry_2' loop_ _alias.definition_id '_geom_contact.site_symmetry_2' '_geom_contact_site_symmetry_2' _import.get [{'save':site_symmetry 'file':templ_attr.cif}] _name.category_id geom_contact _name.object_id site_symmetry_2 save_ save_GEOM_HBOND _definition.id GEOM_HBOND _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to specify the hydrogen bond distances in the structural model as derived from atomic sites. ; _name.category_id GEOM _name.object_id GEOM_HBOND loop_ _category_key.name '_geom_hbond.atom_site_label_D' '_geom_hbond.atom_site_label_H' '_geom_hbond.atom_site_label_A' '_geom_hbond.site_symmetry_D' '_geom_hbond.site_symmetry_H' '_geom_hbond.site_symmetry_A' save_ save__geom_hbond.angle_DHA _definition.id '_geom_hbond.angle_DHA' loop_ _alias.definition_id '_geom_hbond.angle_DHA' '_geom_hbond_angle_DHA' _definition.update 2012-12-14 _description.text ; Angle subtended by the sites listed. The hydrogen at site H is at the apex of the angle. ; _name.category_id geom_hbond _name.object_id angle_DHA _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.:180. _units.code degrees loop_ _method.purpose _method.expression Evaluation ; With a as geom_hbond xc = List() bundle = [[ a.atom_site_label_D, a.site_symmetry_D ], [ a.atom_site_label_H, a.site_symmetry_H ], [ a.atom_site_label_A, a.site_symmetry_A ]] For [label,symop] in bundle { xf = SymEquiv(symop, _atom_site[label].fract_xyz) xc ++= _atom_sites_Cartn_transform.matrix * xf } v1,v2 = xc[0]-xc[1], xc[2]-xc[1] _geom_hbond.angle_DHA = Acosd ( v1 * v2 / ( Norm (v1) * Norm (v2) ) ) ; save_ save__geom_hbond.angle_DHA_su _definition.id '_geom_hbond.angle_DHA_su' loop_ _alias.definition_id '_geom_hbond.angle_DHA_su' '_geom_hbond_angle_DHA_su' '_geom_hbond.angle_DHA_esd' _definition.update 2012-12-14 _description.text ; Angle subtended by the sites identifyed in _geom_hbond.id. The hydrogen at site H is at the apex of the angle. ; _name.category_id geom_hbond _name.object_id angle_DHA_su _name.linked_item_id '_geom_hbond.angle_DHA' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range -180.:180. _units.code degrees save_ save__geom_hbond.atom_site_label_A _definition.id '_geom_hbond.atom_site_label_A' loop_ _alias.definition_id '_geom_hbond.atom_site_label_A' '_geom_hbond_atom_site_label_A' '_geom_hbond.atom_site_id_A' _import.get [{'save':atom_site_id 'file':templ_attr.cif}] _name.category_id geom_hbond _name.object_id atom_site_label_A save_ save__geom_hbond.atom_site_label_D _definition.id '_geom_hbond.atom_site_label_D' loop_ _alias.definition_id '_geom_hbond.atom_site_label_D' '_geom_hbond_atom_site_label_D' '_geom_hbond.atom_site_id_D' _import.get [{'save':atom_site_id 'file':templ_attr.cif}] _name.category_id geom_hbond _name.object_id atom_site_label_D save_ save__geom_hbond.atom_site_label_H _definition.id '_geom_hbond.atom_site_label_H' loop_ _alias.definition_id '_geom_hbond.atom_site_label_H' '_geom_hbond_atom_site_label_H' '_geom_hbond.atom_site_id_H' _import.get [{'save':atom_site_id 'file':templ_attr.cif}] _name.category_id geom_hbond _name.object_id atom_site_label_H save_ save__geom_hbond.distance_DA _definition.id '_geom_hbond.distance_DA' loop_ _alias.definition_id '_geom_hbond.distance_DA' '_geom_hbond_distance_DA' '_geom_hbond.dist_DA' _definition.update 2012-12-14 _description.text ; The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id. ; _name.category_id geom_hbond _name.object_id distance_DA _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms loop_ _method.purpose _method.expression Evaluation ; with g as geom_hbond l,s = g.atom_site_label_D, g.site_symmetry_D d_pos = SymEquiv(s, _atom_site[l].fract_xyz) d_pos = _atom_sites_Cartn_transform.matrix * d_pos l,s = g.atom_site_label_A,g.site_symmetry_A a_pos = SymEquiv(s, _atom_site[l].fract_xyz) a_pos = _atom_sites_Cartn_transform.matrix * a_pos _geom_hbond.distance_DA = Norm ( a_pos - d_pos ) ; save_ save__geom_hbond.distance_DA_su _definition.id '_geom_hbond.distance_DA_su' loop_ _alias.definition_id '_geom_hbond.distance_DA_su' '_geom_hbond_distance_DA_su' '_geom_hbond.dist_DA_esd' _definition.update 2012-12-14 _description.text ; Standard Uncertainty of the set of data items which specify the distance between the three atom sites identified by _geom_hbond.id. ; _name.category_id geom_hbond _name.object_id distance_DA_su _name.linked_item_id '_geom_hbond.distance_DA' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__geom_hbond.distance_DH _definition.id '_geom_hbond.distance_DH' loop_ _alias.definition_id '_geom_hbond.distance_DH' '_geom_hbond_distance_DH' '_geom_hbond.dist_DH' _definition.update 2012-12-14 _description.text ; The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id. ; _name.category_id geom_hbond _name.object_id distance_DH _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms loop_ _method.purpose _method.expression Evaluation ; with g as geom_hbond l,s = g.atom_site_label_D, g.site_symmetry_D d_pos = SymEquiv(s, _atom_site[l].fract_xyz) d_pos = _atom_sites_Cartn_transform.matrix * d_pos l,s = g.atom_site_label_H,g.site_symmetry_H h_pos = SymEquiv(s, _atom_site[l].fract_xyz) h_pos = _atom_sites_Cartn_transform.matrix * h_pos _geom_hbond.distance_DH = Norm ( h_pos - d_pos ) ; save_ save__geom_hbond.distance_DH_su _definition.id '_geom_hbond.distance_DH_su' loop_ _alias.definition_id '_geom_hbond.distance_DH_su' '_geom_hbond_distance_DH_su' '_geom_hbond.dist_DH_esd' _definition.update 2012-12-14 _description.text ; Standard Uncertainty of the set of data items which specify the distance between the three atom sites identified by _geom_hbond.id. ; _name.category_id geom_hbond _name.object_id distance_DH_su _name.linked_item_id '_geom_hbond.distance_DH' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__geom_hbond.distance_HA _definition.id '_geom_hbond.distance_HA' loop_ _alias.definition_id '_geom_hbond.distance_HA' '_geom_hbond_distance_HA' '_geom_hbond.dist_HA' _definition.update 2012-12-14 _description.text ; The set of data items which specify the distance between the three atom sites identified by _geom_hbond.id. ; _name.category_id geom_hbond _name.object_id distance_HA _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms loop_ _method.purpose _method.expression Evaluation ; with g as geom_hbond l,s = g.atom_site_label_A, g.site_symmetry_A a_pos = SymEquiv(s, _atom_site[l].fract_xyz) a_pos = _atom_sites_Cartn_transform.matrix * a_pos l,s = g.atom_site_label_H,g.site_symmetry_H h_pos = SymEquiv(s, _atom_site[l].fract_xyz) h_pos = _atom_sites_Cartn_transform.matrix * h_pos _geom_hbond.distance_HA = Norm ( h_pos - a_pos ) ; save_ save__geom_hbond.distance_HA_su _definition.id '_geom_hbond.distance_HA_su' loop_ _alias.definition_id '_geom_hbond.distance_HA_su' '_geom_hbond_distance_HA_su' '_geom_hbond.dist_HA_esd' _definition.update 2012-12-14 _description.text ; Standard Uncertainty of the set of data items which specify the distance between the three atom sites identified by _geom_hbond.id. ; _name.category_id geom_hbond _name.object_id distance_HA_su _name.linked_item_id '_geom_hbond.distance_HA' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__geom_hbond.publ_flag _definition.id '_geom_hbond.publ_flag' loop_ _alias.definition_id '_geom_hbond.publ_flag' '_geom_hbond_publ_flag' _definition.update 2012-11-22 _description.text ; This code signals whether the hydrogen-bond information is referred to in a publication or should be placed in a table of significant hydrogen-bond geometry. ; _name.category_id geom_hbond _name.object_id publ_flag _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail no 'do not include bond in special list' n 'abbreviation for "no"' yes 'do include bond in special list' y 'abbreviation for "yes"' _enumeration.default no save_ save__geom_hbond.site_symmetry_A _definition.id '_geom_hbond.site_symmetry_A' loop_ _alias.definition_id '_geom_hbond.site_symmetry_A' '_geom_hbond_site_symmetry_A' _import.get [{'save':site_symmetry 'file':templ_attr.cif}] _name.category_id geom_hbond _name.object_id site_symmetry_A save_ save__geom_hbond.site_symmetry_D _definition.id '_geom_hbond.site_symmetry_D' loop_ _alias.definition_id '_geom_hbond.site_symmetry_D' '_geom_hbond_site_symmetry_D' _import.get [{'save':site_symmetry 'file':templ_attr.cif}] _name.category_id geom_hbond _name.object_id site_symmetry_D save_ save__geom_hbond.site_symmetry_H _definition.id '_geom_hbond.site_symmetry_H' loop_ _alias.definition_id '_geom_hbond.site_symmetry_H' '_geom_hbond_site_symmetry_H' _import.get [{'save':site_symmetry 'file':templ_attr.cif}] _name.category_id geom_hbond _name.object_id site_symmetry_H save_ save_GEOM_TORSION _definition.id GEOM_TORSION _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to specify the torsion angles in the structural model as derived from the atomic sites. ; _name.category_id GEOM _name.object_id GEOM_TORSION loop_ _method.purpose _method.expression Evaluation ; dmin = _geom.bond_distance_min Loop m1 as model_site :i { rad1 = m1.radius_bond + _geom.bond_distance_incr Loop m2 as model_site :j { If (i==j or m2.mole_index!=m1.mole_index) Next v21 = m1.Cartn_xyz - m2.Cartn_xyz d21 = Norm (v21) If (d21 < dmin or d21 > (rad1+m2.radius_bond)) Next rad2 = m2.radius_bond + _geom.bond_distance_incr Loop m3 as model_site :k { If (k==i or k==j or m3.mole_index!=m2.mole_index) Next v23 = m3.Cartn_xyz - m2.Cartn_xyz d23 = Norm (v23) If (d23 < dmin or d23 > (rad2+m3.radius_bond)) Next rad3 = m3.radius_bond + _geom.bond_distance_incr Loop m4 as model_site :l { If (l==k or l==j or l==i or m4.mole_index!=m3.mole_index) Next v34 = m4.Cartn_xyz - m3.Cartn_xyz d34 = Norm (v34) If (d34 < dmin or d34 > (rad3+m4.radius_bond)) Next u1 = v21 ^ v23 u2 = v34 ^ v23 angle = Acosd ( u1 * u2 / ( Norm(u1) * Norm(u2) ) ) If ( (u1^u2)*v23 < 0 ) angle = -angle geom_torsion( .atom_site_label_1 = m1.label .atom_site_label_2 = m2.label .atom_site_label_3 = m3.label .atom_site_label_4 = m4.label .site_symmetry_1 = m1.symop .site_symmetry_2 = m2.symop .site_symmetry_3 = m3.symop .site_symmetry_4 = m4.symop .distances = List ( d21,d23,d34 ), .angle = angle ) } } } } ; loop_ _category_key.name '_geom_torsion.atom_site_label_1' '_geom_torsion.atom_site_label_2' '_geom_torsion.atom_site_label_3' '_geom_torsion.atom_site_label_4' '_geom_torsion.site_symmetry_1' '_geom_torsion.site_symmetry_2' '_geom_torsion.site_symmetry_3' '_geom_torsion.site_symmetry_4' save_ save__geom_torsion.angle _definition.id '_geom_torsion.angle' loop_ _alias.definition_id '_geom_torsion.angle' '_geom_torsion' '_geom_torsion.value' _definition.update 2012-11-22 _description.text ; Angle defined by the sites identifyed in _geom_torsion.id. The torsion-angle definition should be that of Klyne and Prelog. The vector direction *_label_2 to *_label_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector between site 2 and site 1 onto the projection of the vector between site 3 and site 4. Clockwise torsions are positive, anticlockwise torsions are negative. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. ; _name.category_id geom_torsion _name.object_id angle _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.:180. _units.code degrees save_ save__geom_torsion.angle_su _definition.id '_geom_torsion.angle_su' loop_ _alias.definition_id '_geom_torsion.angle_su' '_geom_torsion_su' '_geom_torsion.value_esd' _definition.update 2012-11-22 _description.text ; Standard Uncertainty of the torsion angle. ; _name.category_id geom_torsion _name.object_id angle_su _name.linked_item_id '_geom_torsion.angle' _type.purpose SU _type.source Related _type.container Single _type.contents Real _units.code degrees save_ save__geom_torsion.atom_site_label_1 _definition.id '_geom_torsion.atom_site_label_1' loop_ _alias.definition_id '_geom_torsion.atom_site_label_1' '_geom_torsion_atom_site_label_1' '_geom_torsion.atom_site_id_1' _import.get [{'save':atom_site_id 'file':templ_attr.cif}] _name.category_id geom_torsion _name.object_id atom_site_label_1 save_ save__geom_torsion.atom_site_label_2 _definition.id '_geom_torsion.atom_site_label_2' loop_ _alias.definition_id '_geom_torsion.atom_site_label_2' '_geom_torsion_atom_site_label_2' '_geom_torsion.atom_site_id_2' _import.get [{'save':atom_site_id 'file':templ_attr.cif}] _name.category_id geom_torsion _name.object_id atom_site_label_2 save_ save__geom_torsion.atom_site_label_3 _definition.id '_geom_torsion.atom_site_label_3' loop_ _alias.definition_id '_geom_torsion.atom_site_label_3' '_geom_torsion_atom_site_label_3' '_geom_torsion.atom_site_id_3' _import.get [{'save':atom_site_id 'file':templ_attr.cif}] _name.category_id geom_torsion _name.object_id atom_site_label_3 save_ save__geom_torsion.atom_site_label_4 _definition.id '_geom_torsion.atom_site_label_4' loop_ _alias.definition_id '_geom_torsion.atom_site_label_4' '_geom_torsion_atom_site_label_4' '_geom_torsion.atom_site_id_4' _import.get [{'save':atom_site_id 'file':templ_attr.cif}] _name.category_id geom_torsion _name.object_id atom_site_label_4 save_ save__geom_torsion.distances _definition.id '_geom_torsion.distances' loop_ _alias.definition_id '_geom_torsion.distances' _definition.update 2012-11-22 _description.text ; Distances between sites 1 - 2, 2 - 3 and 3 - 4. ; _name.category_id geom_torsion _name.object_id distances _type.purpose Measurand _type.source Derived _type.container List _type.contents Real _type.dimension [3] _units.code angstroms save_ save__geom_torsion.publ_flag _definition.id '_geom_torsion.publ_flag' loop_ _alias.definition_id '_geom_torsion.publ_flag' '_geom_torsion_publ_flag' _definition.update 2012-11-22 _description.text ; Code signals if the torsion angle is required for publication. ; _name.category_id geom_torsion _name.object_id publ_flag _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Yes Publish No 'Do not publish' _enumeration.default No save_ save__geom_torsion.site_symmetry_1 _definition.id '_geom_torsion.site_symmetry_1' loop_ _alias.definition_id '_geom_torsion.site_symmetry_1' '_geom_torsion_site_symmetry_1' _import.get [{'save':site_symmetry 'file':templ_attr.cif}] _name.category_id geom_torsion _name.object_id site_symmetry_1 save_ save__geom_torsion.site_symmetry_2 _definition.id '_geom_torsion.site_symmetry_2' loop_ _alias.definition_id '_geom_torsion.site_symmetry_2' '_geom_torsion_site_symmetry_2' _import.get [{'save':site_symmetry 'file':templ_attr.cif}] _name.category_id geom_torsion _name.object_id site_symmetry_2 save_ save__geom_torsion.site_symmetry_3 _definition.id '_geom_torsion.site_symmetry_3' loop_ _alias.definition_id '_geom_torsion.site_symmetry_3' '_geom_torsion_site_symmetry_3' _import.get [{'save':site_symmetry 'file':templ_attr.cif}] _name.category_id geom_torsion _name.object_id site_symmetry_3 save_ save__geom_torsion.site_symmetry_4 _definition.id '_geom_torsion.site_symmetry_4' loop_ _alias.definition_id '_geom_torsion.site_symmetry_4' '_geom_torsion_site_symmetry_4' _import.get [{'save':site_symmetry 'file':templ_attr.cif}] _name.category_id geom_torsion _name.object_id site_symmetry_4 save_ save_MODEL_SITE _definition.id MODEL_SITE _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to describe atomic sites and connections in the proposed atomic model. ; _name.category_id MODEL _name.object_id MODEL_SITE loop_ _method.purpose _method.expression Evaluation ; atomlist = List() Loop a as atom_site { axyz = a.fract_xyz cxyz = _atom_sites_Cartn_transform.matrix * axyz radb = _atom_type[a.type_symbol].radius_bond radc = _atom_type[a.type_symbol].radius_contact ls = List ( a.label, "1_555" ) atomlist ++= [ls, axyz, cxyz, radb, radc, 0] } molelist = List() dmin = _geom.bond_distance_min m = 0 n = 0 For [ls1,a1,c1,rb1,rc1,m1] in atomlist { If (m1 != 0) Next m += 1 n += 1 molelist ++= [ls1,a1,c1,rb1,rc1,n,m] atomlist --= [ls1,a1,c1,rb1,rc1,m] Repeat { connect = "no" For [ls2,a2,c2,rb2,rc2,n2,m2] in molelist { If (m2 != m) Next For [ls3,a3,c3,rb3,rc3,m3] in atomlist { dmax = rb2 + rb3 + _geom.bond_distance_incr Loop s as space_group_symop :ns { axyz = s.R * a3 + s.T bxyz,tran = Closest (axyz, a2) cxyz = _atom_sites_Cartn_transform.matrix *bxyz d = Norm (cxyz - c2) If (d > dmin and d < dmax) { ls = List ( ls3[0], Symop(ns+1, tran) ) If (ls not in Strip(molelist,0)) { n += 1 molelist ++= [ls,bxyz,cxyz,rb3,rc3,n,m] atomlist --= [ls3,a3,c3,rb3,rc3,m] connect = "yes" } } } } } If (connect == "no") Break } } For [ls,ax,cx,rb,rc,n,m] in molelist { model_site( .label = ls[0], .symop = ls[1], .fract_xyz = ax, .Cartn_xyz = cx, .radius_bond = rb, .radius_contact = rc, .index = n, .mole_index = m ) } ; loop_ _category_key.name '_model_site.label' '_model_site.symop' save_ save__model_site.adp_eigen_system _definition.id '_model_site.adp_eigen_system' _definition.update 2012-11-22 _description.text ; The set of three adp eigenvales and associated eigenvectors in the form of 4 element List. Each list has the form (val, vecX, vecY, vecZ) where the vector elements are direction cosines to the orthogonal axes X,Y,Z. The lists are sorted in descending magnitude of val. That is, the list with the largest val is first, and the smallest val is last. ; _name.category_id model_site _name.object_id adp_eigen_system _type.purpose Measurand _type.source Derived _type.container List _type.contents 'List(Real,Real,Real,Real)' _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; A = _cell.orthogonal_matrix U = A * _model_site.adp_matrix_beta * Transpose(A) /(2*Pi**2) _model_site.adp_eigen_system = Eigen( U ) ; save_ save__model_site.adp_matrix_beta _definition.id '_model_site.adp_matrix_beta' loop_ _alias.definition_id '_model_site.adp_matrix_beta' _definition.update 2013-03-08 _description.text ; Matrix of dimensionless anisotropic atomic displacement parameters. ; _name.category_id model_site _name.object_id adp_matrix_beta _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; with m as model_site a = atom_site[m.label] s = space_group_symop[SymKey(m.symop)] _model_site.adp_matrix_beta = s.R * a.tensor_beta * s.RT ; save_ save__model_site.Cartn_xyz _definition.id '_model_site.Cartn_xyz' loop_ _alias.definition_id '_model_site.Cartn_xyz' _definition.update 2012-11-22 _description.text ; Vector of Cartesian (orthogonal angstrom) atom site coordinates. ; _name.category_id model_site _name.object_id Cartn_xyz _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With m as model_site _model_site.Cartn_xyz = _atom_sites_Cartn_transform.matrix * m.fract_xyz ; save_ save__model_site.display_colour _definition.id '_model_site.display_colour' loop_ _alias.definition_id '_model_site.display_colour' _definition.update 2013-01-23 _description.text ; Display colour code assigned to this atom site. Note that the possible colours are enumerated in the colour_RBG list, and the default code is enumerated in the colour_hue list. ; _name.category_id model_site _name.object_id display_colour _type.purpose State _type.source Assigned _type.container Single _type.contents Code _import.get [{'save':colour_RGB 'file':templ_enum.cif} {'save':colour_hue 'file':templ_enum.cif}] _enumeration.def_index_id '_model_site.type_symbol' save_ save__model_site.fract_xyz _definition.id '_model_site.fract_xyz' loop_ _alias.definition_id '_model_site.fract_xyz' _definition.update 2012-12-14 _description.text ; Vector of fractional atom site coordinates. ; _name.category_id model_site _name.object_id fract_xyz _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With m as model_site xyz = _atom_site[m.label].fract_xyz _model_site.fract_xyz = SymEquiv(m.symop, xyz) ; save_ save__model_site.index _definition.id '_model_site.index' loop_ _alias.definition_id '_model_site.index' _definition.update 2012-11-22 _description.text ; Index number of an atomic site in the connected molecule. ; _name.category_id model_site _name.object_id index _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _enumeration.range 1: save_ save__model_site.label _definition.id '_model_site.label' loop_ _alias.definition_id '_model_site.label' _definition.update 2012-11-22 _description.text ; Code identifies a site in the atom_site category of data. ; _name.category_id model_site _name.object_id label _name.linked_item_id '_atom_site.label' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__model_site.mole_index _definition.id '_model_site.mole_index' loop_ _alias.definition_id '_model_site.mole_index' _definition.update 2013-03-09 _description.text ; Index number of a distinct molecules in the cell, not related by symmetry. ; _name.category_id model_site _name.object_id mole_index _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _enumeration.default 1 save_ save__model_site.radius_bond _definition.id '_model_site.radius_bond' loop_ _alias.definition_id '_model_site.radius_bond' _definition.update 2012-11-22 _description.text ; Atomic radius of atom located at this site. ; _name.category_id model_site _name.object_id radius_bond _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.1: _units.code angstroms loop_ _method.purpose _method.expression Evaluation ; With m as model_site _model_site.radius_bond = _atom_type[m.type_symbol].radius_bond ; save_ save__model_site.radius_contact _definition.id '_model_site.radius_contact' loop_ _alias.definition_id '_model_site.radius_contact' _definition.update 2012-11-22 _description.text ; Atomic contact radius of atom specie located at this site. ; _name.category_id model_site _name.object_id radius_contact _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 1.: _units.code angstroms loop_ _method.purpose _method.expression Evaluation ; With m as model_site _model_site.radius_contact = _atom_type[m.type_symbol].radius_contact ; save_ save__model_site.symop _definition.id '_model_site.symop' loop_ _alias.definition_id '_model_site.symop' _import.get [{'save':site_symmetry 'file':templ_attr.cif}] _name.category_id model_site _name.object_id symop save_ save__model_site.type_symbol _definition.id '_model_site.type_symbol' loop_ _alias.definition_id '_model_site.type_symbol' _definition.update 2012-11-22 _description.text ; Code to identify the atom specie(s) occupying this site. ; _name.category_id model_site _name.object_id type_symbol _name.linked_item_id '_atom_type.symbol' _type.purpose Link _type.source Related _type.container Single _type.contents Code loop_ _method.purpose _method.expression Evaluation ; _model_site.type_symbol = AtomType ( _model_site.label ) ; save_ save_VALENCE _definition.id VALENCE _definition.scope Category _definition.class Set _definition.update 2012-12-13 _description.text ; The CATEGORY of items used to specify bond valence parameters used to calculate bond valences from bond lengths. ; _name.category_id MODEL _name.object_id VALENCE save_ save_VALENCE_PARAM _definition.id VALENCE_PARAM _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of items for listing bond valences. ; _name.category_id VALENCE _name.object_id VALENCE_PARAM _category.key_id '_valence_param.key' loop_ _category_key.name '_valence_param.id' save_ save__valence_param.atom_1 _definition.id '_valence_param.atom_1' loop_ _alias.definition_id '_valence_param.atom_1' '_valence_param_atom_1' _definition.update 2012-12-13 _description.text ; Atom type symbol for atom 1 forming a bond whose valence parameters are given in this category. ; _name.category_id valence_param _name.object_id atom_1 _name.linked_item_id '_atom_type.symbol' _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__valence_param.atom_1_valence _definition.id '_valence_param.atom_1_valence' loop_ _alias.definition_id '_valence_param.atom_1_valence' '_valence_param_atom_1_valence' _definition.update 2012-12-13 _description.text ; The valence (formal charge) of the atom 1 whose bond valence parameters are given in this category. ; _name.category_id valence_param _name.object_id atom_1_valence _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code coulomb save_ save__valence_param.atom_2 _definition.id '_valence_param.atom_2' loop_ _alias.definition_id '_valence_param.atom_2' '_valence_param_atom_2' _definition.update 2012-12-13 _description.text ; Atom type symbol for atom 2 forming a bond whose valence parameters are given in this category. ; _name.category_id valence_param _name.object_id atom_2 _name.linked_item_id '_atom_type.symbol' _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__valence_param.atom_2_valence _definition.id '_valence_param.atom_2_valence' loop_ _alias.definition_id '_valence_param.atom_2_valence' '_valence_param_atom_2_valence' _definition.update 2012-12-13 _description.text ; The valence (formal charge) of the atom 2 whose bond valence parameters are given in this category. ; _name.category_id valence_param _name.object_id atom_2_valence _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code coulomb save_ save__valence_param.B _definition.id '_valence_param.B' loop_ _alias.definition_id '_valence_param.B' '_valence_param_B' _definition.update 2012-12-13 _description.text ; The bond valence parameter B used in the expression s = exp[(Ro - R)/B] where s is the valence of bond length R. ; _name.category_id valence_param _name.object_id B _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.1: _units.code angstroms save_ save__valence_param.details _definition.id '_valence_param.details' loop_ _alias.definition_id '_valence_param.details' '_valence_param_details' _definition.update 2012-12-13 _description.text ; Details of valence parameters of stated bond. ; _name.category_id valence_param _name.object_id details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__valence_param.id _definition.id '_valence_param.id' loop_ _alias.definition_id '_valence_param.id' '_valence_param_id' _definition.update 2012-12-13 _description.text ; Unique index loop number of the valence parameter loop. ; _name.category_id valence_param _name.object_id id _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _enumeration.range 1: save_ save__valence_param.ref_id _definition.id '_valence_param.ref_id' loop_ _alias.definition_id '_valence_param.ref_id' '_valence_param_ref_id' _definition.update 2012-12-13 _description.text ; Code linking parameters to the key valence_ref.id key in the reference list in category VALENCE_REF. ; _name.category_id valence_param _name.object_id ref_id _name.linked_item_id '_valence_ref.id' _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__valence_param.Ro _definition.id '_valence_param.Ro' loop_ _alias.definition_id '_valence_param.Ro' '_valence_param_Ro' _definition.update 2012-12-13 _description.text ; The bond valence parameter Ro used in the expression s = exp[(Ro - R)/B] where s is the valence of bond length R. ; _name.category_id valence_param _name.object_id Ro _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 1.: _units.code angstroms save_ save_VALENCE_REF _definition.id VALENCE_REF _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of items for listing valence references. ; _name.category_id VALENCE _name.object_id VALENCE_REF _category.key_id '_valence_ref.id' loop_ _category_key.name '_valence_ref.id' save_ save__valence_ref.id _definition.id '_valence_ref.id' loop_ _alias.definition_id '_valence_ref.id' '_valence_ref_id' _definition.update 2012-12-13 _description.text ; Unique loop code of the valence references. ; _name.category_id valence_ref _name.object_id id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__valence_ref.reference _definition.id '_valence_ref.reference' loop_ _alias.definition_id '_valence_ref.reference' '_valence_ref_reference' _definition.update 2012-12-13 _description.text ; Literature reference from which the valence parameters identified by _valence_param.id were taken ; _name.category_id valence_ref _name.object_id reference _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PUBLICATION _definition.id PUBLICATION _definition.scope Category _definition.class Set _definition.update 2015-09-04 _description.text ; The DICTIONARY group encompassing the CORE PUBLICATION data items defined and used with in the Crystallographic Information Framework (CIF). ; _name.category_id CIF_CORE _name.object_id PUBLICATION save_ save_AUDIT _definition.id AUDIT _definition.scope Category _definition.class Set _definition.update 2012-05-07 _description.text ; The CATEGORY of data items used to record details about the creation and subsequent updating of the data block. ; _name.category_id PUBLICATION _name.object_id AUDIT save_ save__audit.block_code _definition.id '_audit.block_code' loop_ _alias.definition_id '_audit.block_code' '_audit_block_code' '_audit.revision_id' _definition.update 2013-04-10 _description.text ; A unique block_code identifier for each revision. ; _name.category_id audit _name.object_id block_code _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code loop_ _description_example.case TOZ_1991-03-20 save_ save__audit.creation_date _definition.id '_audit.creation_date' loop_ _alias.definition_id '_audit.creation_date' '_audit_creation_date' _definition.update 2012-11-29 _description.text ; The date dd-mm-yyyy of each revision to the data. ; _name.category_id audit _name.object_id creation_date _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date loop_ _description_example.case 1991-03-20 save_ save__audit.creation_method _definition.id '_audit.creation_method' loop_ _alias.definition_id '_audit.creation_method' '_audit_creation_method' _definition.update 2012-11-29 _description.text ; A description of how the revision was applied to the data. ; _name.category_id audit _name.object_id creation_method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'spawned by the program QBEE' save_ save_audit.schema _definition.id '_audit.schema' _name.category_id audit _name.object_id schema _description.text ; This dataname identifies the type of information contained in the datablock. Software written for one schema will not, in general, correctly interpret datafiles written against a different schema. Specifically, each value of _audit.schema corresponds to a list of categories that were (potentially implicitly) restricted to a single packet in the default Base schema, but which can contain multiple packets in the specified schema. All categories containing child keys of the listed categories may also contain multiple packets and do not need to be listed. The category list for each schema may instead be determined from examination of the dictionaries that this datablock conforms to (see _audit_conform.dictionary). ; _type.contents Text _type.purpose State _type.container Single _type.source Assigned loop_ _enumeration_set.state _enumeration_set.detail Base 'Original Core CIF schema' 'Space group tables' 'space_group category is looped' Entry 'entry category is defined and looped: information from multiple datablocks in one block' Custom 'Examine dictionaries provided in _audit_conform' Local 'Locally modified dictionaries. These datafiles should not be distributed' _enumeration.default Base save_ save__audit.update_record _definition.id '_audit.update_record' loop_ _alias.definition_id '_audit.update_record' '_audit_update_record' _definition.update 2012-11-29 _description.text ; A description of the revision applied to the data. ; _name.category_id audit _name.object_id update_record _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case '1990-07-15 Updated by Co-editor' save_ save_AUDIT_AUTHOR _definition.id AUDIT_AUTHOR _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used for author(s) details. ; _name.category_id AUDIT _name.object_id AUDIT_AUTHOR _category.key_id '_audit_author.name' loop_ _category_key.name '_audit_author.name' save_ save__audit_author.address _definition.id '_audit_author.address' loop_ _alias.definition_id '_audit_author.address' '_audit_author_address' _definition.update 2012-11-29 _description.text ; The address of an author of this data block. If there are multiple authors, _audit_author_address is looped with _audit_author.name. ; _name.category_id audit_author _name.object_id address _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case ;Department Institute Street City and postcode COUNTRY ; save_ save__audit_author.name _definition.id '_audit_author.name' loop_ _alias.definition_id '_audit_author.name' '_audit_author_name' _definition.update 2012-11-29 _description.text ; The name of an author of this data block. If there are multiple authors, _audit_author.name is looped with _audit_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; _name.category_id audit_author _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A.' 'M\"uller, H.A.' 'Ross II, C.R.' save_ save_AUDIT_CONFORM _definition.id AUDIT_CONFORM _definition.scope Category _definition.class Set _definition.update 2012-05-07 _description.text ; The CATEGORY of data items used describe dictionary versions by which data names in the current data block are conformant. ; _name.category_id AUDIT _name.object_id AUDIT_CONFORM save_ save__audit_conform.dict_location _definition.id '_audit_conform.dict_location' loop_ _alias.definition_id '_audit_conform.dict_location' '_audit_conform_dict_location' _definition.update 2012-11-29 _description.text ; File name or uniform resource locator (URL) where the conformant data dictionary resides. ; _name.category_id audit_conform _name.object_id dict_location _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save__audit_conform.dict_name _definition.id '_audit_conform.dict_name' loop_ _alias.definition_id '_audit_conform.dict_name' '_audit_conform_dict_name' _definition.update 2012-11-29 _description.text ; Name identifying highest-level data dictionary defining data names used in this file. ; _name.category_id audit_conform _name.object_id dict_name _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save__audit_conform.dict_version _definition.id '_audit_conform.dict_version' loop_ _alias.definition_id '_audit_conform.dict_version' '_audit_conform_dict_version' _definition.update 2012-11-29 _description.text ; Code for the version of data dictionary defining data names used in this file. ; _name.category_id audit_conform _name.object_id dict_version _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save_AUDIT_CONTACT_AUTHOR _definition.id AUDIT_CONTACT_AUTHOR _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used for contact author(s) details. ; _name.category_id AUDIT _name.object_id AUDIT_CONTACT_AUTHOR _category.key_id '_audit_contact_author.name' loop_ _category_key.name '_audit_contact_author.name' save_ save__audit_contact_author.address _definition.id '_audit_contact_author.address' loop_ _alias.definition_id '_audit_contact_author.address' '_audit_contact_author_address' _definition.update 2012-11-29 _description.text ; The mailing address of the author of the data block to whom correspondence should be addressed. ; _name.category_id audit_contact_author _name.object_id address _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case ; Department Institute Street City and postcode COUNTRY ; save_ save__audit_contact_author.email _definition.id '_audit_contact_author.email' loop_ _alias.definition_id '_audit_contact_author.email' '_audit_contact_author_email' _definition.update 2012-11-29 _description.text ; The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. ; _name.category_id audit_contact_author _name.object_id email _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case name@host.domain.country bm@iucr.org save_ save__audit_contact_author.fax _definition.id '_audit_contact_author.fax' loop_ _alias.definition_id '_audit_contact_author.fax' '_audit_contact_author_fax' _definition.update 2012-11-29 _description.text ; Facsimile telephone number of the author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; _name.category_id audit_contact_author _name.object_id fax _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 12(34)9477334 12()349477334 save_ save__audit_contact_author.name _definition.id '_audit_contact_author.name' loop_ _alias.definition_id '_audit_contact_author.name' '_audit_contact_author_name' '_audit_contact_author' _definition.update 2012-11-29 _description.text ; The name of the author of the data block to whom correspondence should be addressed. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; _name.category_id audit_contact_author _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' save_ save__audit_contact_author.phone _definition.id '_audit_contact_author.phone' loop_ _alias.definition_id '_audit_contact_author.phone' '_audit_contact_author_phone' _definition.update 2012-11-29 _description.text ; Telephone number of author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; _name.category_id audit_contact_author _name.object_id phone _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 12(34)9477330 12()349477330 12(34)9477330x5543 save_ save_AUDIT_LINK _definition.id AUDIT_LINK _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to record details about the relationships between data blocks in the current CIF. ; _name.category_id AUDIT _name.object_id AUDIT_LINK _category.key_id '_audit_link.block_code' loop_ _category_key.name '_audit_link.block_code' save_ save__audit_link.block_code _definition.id '_audit_link.block_code' loop_ _alias.definition_id '_audit_link.block_code' '_audit_link_block_code' _definition.update 2013-04-18 _description.text ; The value of _audit.block_code associated with a data block in the current file related to the current data block. The special value '.' may be used to refer to the current data block for completeness. ; _name.category_id audit_link _name.object_id block_code _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save__audit_link.block_description _definition.id '_audit_link.block_description' loop_ _alias.definition_id '_audit_link.block_description' '_audit_link_block_description' _definition.update 2012-11-29 _description.text ; Description of the relationship of the referenced data block to the current one. ; _name.category_id audit_link _name.object_id block_description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_CITATION _definition.id CITATION _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Category of items describing literature cited in the publication. ; _name.category_id PUBLICATION _name.object_id CITATION _category.key_id '_citation.id' loop_ _category_key.name '_citation.id' save_ save__citation.abstract _definition.id '_citation.abstract' loop_ _alias.definition_id '_citation.abstract' '_citation_abstract' _definition.update 2012-12-11 _description.text ; Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information. ; _name.category_id citation _name.object_id abstract _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__citation.abstract_id_CAS _definition.id '_citation.abstract_id_CAS' loop_ _alias.definition_id '_citation.abstract_id_CAS' '_citation_abstract_id_CAS' _definition.update 2012-12-11 _description.text ; Chemical Abstracts Service (CAS) abstract identifier. ; _name.category_id citation _name.object_id abstract_id_CAS _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save__citation.book_id_ISBN _definition.id '_citation.book_id_ISBN' loop_ _alias.definition_id '_citation.book_id_ISBN' '_citation_book_id_ISBN' _definition.update 2012-12-11 _description.text ; International Standard Book Number (ISBN) for book chap. cited. ; _name.category_id citation _name.object_id book_id_ISBN _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save__citation.book_publisher _definition.id '_citation.book_publisher' loop_ _alias.definition_id '_citation.book_publisher' '_citation_book_publisher' _definition.update 2012-12-11 _description.text ; Publisher of the citation; relevant for book chapters. ; _name.category_id citation _name.object_id book_publisher _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__citation.book_publisher_city _definition.id '_citation.book_publisher_city' loop_ _alias.definition_id '_citation.book_publisher_city' '_citation_book_publisher_city' _definition.update 2012-12-11 _description.text ; Location of publisher of the citation; relevant for book chapters. ; _name.category_id citation _name.object_id book_publisher_city _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__citation.book_title _definition.id '_citation.book_title' loop_ _alias.definition_id '_citation.book_title' '_citation_book_title' _definition.update 2012-12-11 _description.text ; Title of the book in which the citation appeared. ; _name.category_id citation _name.object_id book_title _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__citation.coordinate_linkage _definition.id '_citation.coordinate_linkage' loop_ _alias.definition_id '_citation.coordinate_linkage' '_citation_coordinate_linkage' _definition.update 2012-12-11 _description.text ; Code specifies whether this citation is concerned with precisely the set of coordinates given in the data block. If, for instance, the publication described the same structure, but the coordinates had undergone further refinement prior to creation of the data block, the value of this data item would be 'no'. ; _name.category_id citation _name.object_id coordinate_linkage _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail no 'citation unrelated to current coordinates' n 'abbreviation for "no"' yes 'citation related to current coordinates' y 'abbreviation for "yes"' _enumeration.default yes save_ save__citation.country _definition.id '_citation.country' loop_ _alias.definition_id '_citation.country' '_citation_country' _definition.update 2012-12-11 _description.text ; Country of publication; for journal articles and book chapters. ; _name.category_id citation _name.object_id country _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save__citation.database_id_CSD _definition.id '_citation.database_id_CSD' loop_ _alias.definition_id '_citation.database_id_CSD' '_citation_database_id_CSD' _definition.update 2012-12-11 _description.text ; Identifier ('refcode') of the database record in the Cambridge Structural Database containing details of the cited structure. ; _name.category_id citation _name.object_id 'database_id_CSD' _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save__citation.database_id_Medline _definition.id '_citation.database_id_Medline' loop_ _alias.definition_id '_citation.database_id_Medline' '_citation_database_id_Medline' _definition.update 2012-12-11 _description.text ; i Medline accession number categorizing a bibliographic entry. ; _name.category_id citation _name.object_id 'database_id_Medline' _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save__citation.id _definition.id '_citation.id' loop_ _alias.definition_id '_citation.id' '_citation_id' _definition.update 2012-12-11 _description.text ; Unique identifier to the CITATION list. A value of 'primary' should be used to indicate the citation that the author(s) consider to be the most pertinent to the contents of the data block. Note that this item need not be a number; it can be any unique identifier. ; _name.category_id citation _name.object_id id _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code loop_ _description_example.case primary 1 2 3 save_ save__citation.journal_abbrev _definition.id '_citation.journal_abbrev' loop_ _alias.definition_id '_citation.journal_abbrev' '_citation_journal_abbrev' _definition.update 2012-12-11 _description.text ; Abbreviated name of the journal cited as given in the Chemical Abstracts Service Source Index. ; _name.category_id citation _name.object_id journal_abbrev _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'J. Mol. Biol.' save_ save__citation.journal_full _definition.id '_citation.journal_full' loop_ _alias.definition_id '_citation.journal_full' '_citation_journal_full' _definition.update 2012-12-11 _description.text ; Full name of the journal cited; relevant for journal articles. ; _name.category_id citation _name.object_id journal_full _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Journal of Molecular Biology' save_ save__citation.journal_id_ASTM _definition.id '_citation.journal_id_ASTM' loop_ _alias.definition_id '_citation.journal_id_ASTM' '_citation_journal_id_ASTM' _definition.update 2012-12-11 _description.text ; American Society for the Testing of Materials (ASTM) code assigned to the journal cited (also referred to as the CODEN designator of the Chemical Abstracts Service); relevant for journal articles. ; _name.category_id citation _name.object_id journal_id_ASTM _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save__citation.journal_id_CSD _definition.id '_citation.journal_id_CSD' loop_ _alias.definition_id '_citation.journal_id_CSD' '_citation_journal_id_CSD' _definition.update 2012-12-11 _description.text ; The Cambridge Structural Database (CSD) code assigned to the journal cited; relevant for journal articles. This is also the system used at the Protein Data Bank (PDB). ; _name.category_id citation _name.object_id journal_id_CSD _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code loop_ _description_example.case 0070 save_ save__citation.journal_id_ISSN _definition.id '_citation.journal_id_ISSN' loop_ _alias.definition_id '_citation.journal_id_ISSN' '_citation_journal_id_ISSN' _definition.update 2012-12-11 _description.text ; The International Standard Serial Number (ISSN) code assigned to the journal cited; relevant for journal articles. ; _name.category_id citation _name.object_id journal_id_ISSN _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save__citation.journal_issue _definition.id '_citation.journal_issue' loop_ _alias.definition_id '_citation.journal_issue' '_citation_journal_issue' _definition.update 2012-12-11 _description.text ; Issue number of the journal cited; relevant for articles. ; _name.category_id citation _name.object_id journal_issue _type.purpose Number _type.source Recorded _type.container Single _type.contents Index _enumeration.range 1: loop_ _description_example.case 2 save_ save__citation.journal_volume _definition.id '_citation.journal_volume' loop_ _alias.definition_id '_citation.journal_volume' '_citation_journal_volume' _definition.update 2012-12-11 _description.text ; Volume number of the journal cited; relevant for articles. ; _name.category_id citation _name.object_id journal_volume _type.purpose Number _type.source Recorded _type.container Single _type.contents Index _enumeration.range 1: loop_ _description_example.case 174 save_ save__citation.language _definition.id '_citation.language' loop_ _alias.definition_id '_citation.language' '_citation_language' _definition.update 2012-12-11 _description.text ; Language in which the citation appears. ; _name.category_id citation _name.object_id language _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case German save_ save__citation.page_first _definition.id '_citation.page_first' loop_ _alias.definition_id '_citation.page_first' '_citation_page_first' _definition.update 2012-12-11 _description.text ; First page of citation; relevant for articles and book chapters. ; _name.category_id citation _name.object_id page_first _type.purpose Number _type.source Recorded _type.container Single _type.contents Index _enumeration.range 1: save_ save__citation.page_last _definition.id '_citation.page_last' loop_ _alias.definition_id '_citation.page_last' '_citation_page_last' _definition.update 2012-12-11 _description.text ; Last page of citation; relevant for articles and book chapters. ; _name.category_id citation _name.object_id page_last _type.purpose Number _type.source Recorded _type.container Single _type.contents Index _enumeration.range 1: save_ save__citation.special_details _definition.id '_citation.special_details' loop_ _alias.definition_id '_citation.special_details' '_citation_special_details' '_citation.details' _definition.update 2012-12-11 _description.text ; Special aspects of the relationship of the data block contents to the literature item cited. ; _name.category_id citation _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__citation.title _definition.id '_citation.title' loop_ _alias.definition_id '_citation.title' '_citation_title' _definition.update 2012-12-11 _description.text ; Title of citation; relevant for articles and book chapters. ; _name.category_id citation _name.object_id title _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__citation.year _definition.id '_citation.year' loop_ _alias.definition_id '_citation.year' '_citation_year' _definition.update 2012-12-11 _description.text ; Year of citation; relevant for articles and book chapters. ; _name.category_id citation _name.object_id year _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_CITATION_AUTHOR _definition.id CITATION_AUTHOR _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Category of items describing citation author(s) details. ; _name.category_id PUBLICATION _name.object_id CITATION_AUTHOR loop_ _category_key.name '_citation_author.citation_id' '_citation_author.ordinal' save_ save__citation_author.citation_id _definition.id '_citation_author.citation_id' loop_ _alias.definition_id '_citation_author.citation_id' '_citation_author_citation_id' _definition.update 2012-12-11 _description.text ; Code identifier in the CITATION data list. The value of must match an identifier specified in the CITATION list. ; _name.category_id citation_author _name.object_id citation_id _name.linked_item_id '_citation.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__citation_author.name _definition.id '_citation_author.name' loop_ _alias.definition_id '_citation_author.name' '_citation_author_name' _definition.update 2012-12-11 _description.text ; Name of citation author; relevant for articles and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; _name.category_id citation_author _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' 'M\"uller, H.A.' 'Ross II, C.R.' save_ save__citation_author.ordinal _definition.id '_citation_author.ordinal' loop_ _alias.definition_id '_citation_author.ordinal' '_citation_author_ordinal' _definition.update 2012-12-11 _description.text ; Ordinal code specifies the order of the author's name in the list of authors of the citation. ; _name.category_id citation_author _name.object_id ordinal _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save_CITATION_EDITOR _definition.id CITATION_EDITOR _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Category of items describing citation editor(s) details. ; _name.category_id PUBLICATION _name.object_id CITATION_EDITOR _category.key_id '_citation_editor.id' loop_ _category_key.name '_citation_editor.citation_id' '_citation_editor.ordinal' save_ save__citation_editor.citation_id _definition.id '_citation_editor.citation_id' loop_ _alias.definition_id '_citation_editor.citation_id' '_citation_editor_citation_id' _definition.update 2012-12-11 _description.text ; Code identifier in the CITATION list. The value must match an identifier specified by _citation.id in the CITATION list. ; _name.category_id citation_editor _name.object_id citation_id _name.linked_item_id '_citation.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__citation_editor.name _definition.id '_citation_editor.name' loop_ _alias.definition_id '_citation_editor.name' '_citation_editor' '_citation_editor_name' _definition.update 2012-12-11 _description.text ; Name of citation editor; relevant for book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; _name.category_id citation_editor _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' 'M\"uller, H.A.' 'Ross II, C.R.' save_ save__citation_editor.ordinal _definition.id '_citation_editor.ordinal' loop_ _alias.definition_id '_citation_editor.ordinal' '_citation_editor_ordinal' _definition.update 2014-06-12 _description.text ; This data item defines the order of the editor's name in the list of editors of a citation. ; _name.category_id citation_editor _name.object_id ordinal _type.purpose Number _type.source Recorded _type.container Single _type.contents Count save_ save_COMPUTING _definition.id COMPUTING _definition.scope Category _definition.class Set _definition.update 2012-05-07 _description.text ; The CATEGORY of data items used to record details of the computer programs used in the crystal structure analysis. ; _name.category_id PUBLICATION _name.object_id COMPUTING save_ save__computing.cell_refinement _definition.id '_computing.cell_refinement' loop_ _alias.definition_id '_computing.cell_refinement' '_computing_cell_refinement' _definition.update 2012-11-29 _description.text ; Brief description of software used for cell_refinement. ; _name.category_id computing _name.object_id cell_refinement _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'CAD-4 (Enraf-Nonius, 1989)' save_ save__computing.diffrn_collection _definition.id '_computing.diffrn_collection' loop_ _alias.definition_id '_computing.diffrn_collection' '_computing_data_collection' '_computing.data_collection' _definition.update 2012-12-11 _description.text ; Description of software used to measure diffraction data. ; _name.category_id computing _name.object_id diffrn_collection _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'CAD-4 (Enraf-Nonius, 1989)' save_ save__computing.diffrn_reduction _definition.id '_computing.diffrn_reduction' loop_ _alias.definition_id '_computing.diffrn_reduction' '_computing_data_reduction' '_computing.data_reduction' _definition.update 2012-12-11 _description.text ; Description of software used to convert diffraction data to measured structure factors. ; _name.category_id computing _name.object_id diffrn_reduction _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)' save_ save__computing.molecular_graphics _definition.id '_computing.molecular_graphics' loop_ _alias.definition_id '_computing.molecular_graphics' '_computing_molecular_graphics' _definition.update 2012-11-29 _description.text ; Brief description of software used for molecular_graphics. ; _name.category_id computing _name.object_id molecular_graphics _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__computing.publication_material _definition.id '_computing.publication_material' loop_ _alias.definition_id '_computing.publication_material' '_computing_publication_material' _definition.update 2012-11-29 _description.text ; Brief description of software used for publication_material. ; _name.category_id computing _name.object_id publication_material _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__computing.structure_refinement _definition.id '_computing.structure_refinement' loop_ _alias.definition_id '_computing.structure_refinement' '_computing_structure_refinement' _definition.update 2012-11-29 _description.text ; Brief description of software used for structure_refinement. ; _name.category_id computing _name.object_id structure_refinement _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'SHELXL93 (Sheldrick, 1993)' save_ save__computing.structure_solution _definition.id '_computing.structure_solution' loop_ _alias.definition_id '_computing.structure_solution' '_computing_structure_solution' _definition.update 2012-11-29 _description.text ; Brief description of software used for structure_solution. ; _name.category_id computing _name.object_id structure_solution _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'SHELXS86 (Sheldrick, 1990)' save_ save_DATABASE _definition.id 'DATABASE' _definition.scope Category _definition.class Set _definition.update 2012-12-13 _description.text ; The CATEGORY of data items recording database deposition. ; _name.category_id PUBLICATION _name.object_id 'DATABASE' save_ save__database.CSD_history _definition.id '_database.CSD_history' loop_ _alias.definition_id '_database.CSD_history' '_database_CSD_history' _definition.update 2012-12-13 _description.text ; The history of changes made by the Cambridge Crystallographic Data Centre and incorporated into the Cambridge Structural Database (CSD). ; _name.category_id 'database' _name.object_id CSD_history _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__database.journal_ASTM _definition.id '_database.journal_ASTM' loop_ _alias.definition_id '_database.journal_ASTM' '_database_journal_ASTM' _definition.update 2012-12-13 _description.text ; ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service. ; _name.category_id 'database' _name.object_id journal_ASTM _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save__database.journal_CSD _definition.id '_database.journal_CSD' loop_ _alias.definition_id '_database.journal_CSD' '_database_journal_CSD' _definition.update 2012-12-13 _description.text ; The journal code used in the Cambridge Structural Database. ; _name.category_id 'database' _name.object_id journal_CSD _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save_DATABASE_CODE _definition.id 'DATABASE_CODE' _definition.scope Category _definition.class Set _definition.update 2012-12-13 _description.text ; The CATEGORY of data items recording database deposition. These data items are assigned by database managers and should only appear in a CIF if they originate from that source. ; _name.category_id 'DATABASE' _name.object_id 'DATABASE_CODE' save_ save__database_code.CAS _definition.id '_database_code.CAS' loop_ _alias.definition_id '_database_code.CAS' '_database_code_CAS' '_database.code_CAS' _definition.update 2012-12-13 _description.text ; Code assigned by the Chemical Abstracts Service. ; _name.category_id 'database_code' _name.object_id CAS _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__database_code.COD _definition.id '_database_code.COD' loop_ _alias.definition_id '_database_code.COD' '_database_code_COD' '_database.code_COD' _definition.update 2012-12-13 _description.text ; Code assigned by Crystallography Open Database (COD). ; _name.category_id 'database_code' _name.object_id COD _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__database_code.CSD _definition.id '_database_code.CSD' loop_ _alias.definition_id '_database_code.CSD' '_database_code_CSD' '_database.code_CSD' _definition.update 2012-12-13 _description.text ; Code assigned by the Cambridge Structural Database. ; _name.category_id 'database_code' _name.object_id CSD _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__database_code.depnum_ccdc_archive _definition.id '_database_code.depnum_ccdc_archive' loop_ _alias.definition_id '_database_code.depnum_ccdc_archive' '_database_code_depnum_ccdc_archive' '_database.code_depnum_ccdc_archive' _definition.update 2013-01-22 _description.text ; Deposition numbers assigned by the Cambridge Crystallographic Data Centre (CCDC) to files containing structural information archived by the CCDC. ; _name.category_id 'database_code' _name.object_id depnum_ccdc_archive _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__database_code.depnum_ccdc_fiz _definition.id '_database_code.depnum_ccdc_fiz' loop_ _alias.definition_id '_database_code.depnum_ccdc_fiz' '_database_code_depnum_ccdc_fiz' '_database.code_depnum_ccdc_fiz' _definition.update 2013-01-22 _description.text ; Deposition numbers assigned by the Fachinformationszentrum Karlsruhe (FIZ) to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC). ; _name.category_id 'database_code' _name.object_id depnum_ccdc_fiz _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__database_code.depnum_ccdc_journal _definition.id '_database_code.depnum_ccdc_journal' loop_ _alias.definition_id '_database_code.depnum_ccdc_journal' '_database_code_depnum_ccdc_journal' '_database.code_depnum_ccdc_journal' _definition.update 2013-01-22 _description.text ; Deposition numbers assigned by various journals to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC). ; _name.category_id 'database_code' _name.object_id depnum_ccdc_journal _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__database_code.ICSD _definition.id '_database_code.ICSD' loop_ _alias.definition_id '_database_code.ICSD' '_database_code_ICSD' '_database.code_ICSD' _definition.update 2012-12-13 _description.text ; Code assigned by the Inorganic Crystal Structure Database. ; _name.category_id 'database_code' _name.object_id ICSD _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__database_code.MDF _definition.id '_database_code.MDF' loop_ _alias.definition_id '_database_code.MDF' '_database_code_MDF' '_database.code_MDF' _definition.update 2012-12-13 _description.text ; Code assigned in the Metals Data File. ; _name.category_id 'database_code' _name.object_id MDF _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save__database_code.NBS _definition.id '_database_code.NBS' loop_ _alias.definition_id '_database_code.NBS' '_database_code_NBS' '_database.code_NBS' _definition.update 2012-12-13 _description.text ; Code assigned by the NBS (NIST) Crystal Data Database. ; _name.category_id 'database_code' _name.object_id NBS _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__database_code.PDB _definition.id '_database_code.PDB' loop_ _alias.definition_id '_database_code.PDB' '_database_code_PDB' '_database.code_PDB' _definition.update 2012-12-13 _description.text ; Code assigned by the Protein Data Base. ; _name.category_id 'database_code' _name.object_id PDB _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__database_code.PDF _definition.id '_database_code.PDF' loop_ _alias.definition_id '_database_code.PDF' '_database_code_PDF' '_database.code_PDF' _definition.update 2012-12-13 _description.text ; Code assigned in the Powder Diffraction File. ; _name.category_id 'database_code' _name.object_id PDF _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_DISPLAY _definition.id DISPLAY _definition.scope Category _definition.class Set _definition.update 2012-05-07 _description.text ; The CATEGORY of data items used to enumerate the display parameters used in the discipline. ; _name.category_id PUBLICATION _name.object_id DISPLAY save_ save_DISPLAY_COLOUR _definition.id DISPLAY_COLOUR _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to enumerate the display colour codes used in the discipline. ; _name.category_id DISPLAY _name.object_id DISPLAY_COLOUR _category.key_id '_display_colour.hue' loop_ _category_key.name '_display_colour.hue' save_ save__display_colour.blue _definition.id '_display_colour.blue' loop_ _alias.definition_id '_display_colour.blue' _import.get [{'save':display_colour 'file':templ_attr.cif}] _name.category_id display_colour _name.object_id blue save_ save__display_colour.green _definition.id '_display_colour.green' loop_ _alias.definition_id '_display_colour.green' _import.get [{'save':display_colour 'file':templ_attr.cif}] _name.category_id display_colour _name.object_id green save_ save__display_colour.hue _definition.id '_display_colour.hue' loop_ _alias.definition_id '_display_colour.hue' _definition.update 2012-05-07 _description.text ; Colour hue as an enumerated code. ; _name.category_id display_colour _name.object_id hue _type.purpose State _type.source Assigned _type.container Single _type.contents Code _import.get [{'save':colour_RGB 'file':templ_enum.cif}] _enumeration.default black save_ save__display_colour.red _definition.id '_display_colour.red' loop_ _alias.definition_id '_display_colour.red' _import.get [{'save':display_colour 'file':templ_attr.cif}] _name.category_id display_colour _name.object_id red save_ save__display_colour.RGB _definition.id '_display_colour.RGB' loop_ _alias.definition_id '_display_colour.RGB' _definition.update 2012-11-20 _description.text ; The red-green-blue intensities, bases 256, for each colour code. ; _name.category_id display_colour _name.object_id RGB _type.purpose Number _type.source Derived _type.container List _type.contents Integer _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With c as display_colour _display_colour.RGB = [ c.red, c.green, c.blue ] ; save_ save_JOURNAL _definition.id JOURNAL _definition.scope Category _definition.class Set _definition.update 2012-12-11 _description.text ; Category of items recording details about the book-keeping by the journal staff when processing a CIF submitted for publication. The creator of a CIF will not normally specify these data items. The data names are not defined in the dictionary because they are for journal use only. ; _name.category_id PUBLICATION _name.object_id JOURNAL save_ save__journal.coden_ASTM _definition.id '_journal.coden_ASTM' loop_ _alias.definition_id '_journal.coden_ASTM' '_journal_coden_ASTM' _definition.update 2012-12-11 _description.text ; ASTM code assigned to journal. ; _name.category_id journal _name.object_id coden_ASTM _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__journal.coden_Cambridge _definition.id '_journal.coden_Cambridge' loop_ _alias.definition_id '_journal.coden_Cambridge' '_journal_coden_Cambridge' _definition.update 2012-12-11 _description.text ; Cambridge Cryst. Data Centre code assigned to journal. ; _name.category_id journal _name.object_id coden_Cambridge _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__journal.data_validation_number _definition.id '_journal.data_validation_number' loop_ _alias.definition_id '_journal.data_validation_number' '_journal_data_validation_number' _definition.update 2014-06-12 _description.text ; Journal data items are defined by the journal staff. ; _name.category_id journal _name.object_id 'data_validation_number' _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save__journal.issue _definition.id '_journal.issue' loop_ _alias.definition_id '_journal.issue' '_journal_issue' _definition.update 2012-12-11 _description.text ; Issue identifier within the journal. ; _name.category_id journal _name.object_id issue _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save__journal.language _definition.id '_journal.language' loop_ _alias.definition_id '_journal.language' '_journal_language' _definition.update 2012-12-11 _description.text ; Language of the publication. ; _name.category_id journal _name.object_id language _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save__journal.name_full _definition.id '_journal.name_full' loop_ _alias.definition_id '_journal.name_full' '_journal_name_full' _definition.update 2012-12-11 _description.text ; Full name of the journal. ; _name.category_id journal _name.object_id name_full _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__journal.page_first _definition.id '_journal.page_first' loop_ _alias.definition_id '_journal.page_first' '_journal_page_first' _definition.update 2012-12-11 _description.text ; First page of the publication in the journal. ; _name.category_id journal _name.object_id page_first _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.default 1 save_ save__journal.page_last _definition.id '_journal.page_last' loop_ _alias.definition_id '_journal.page_last' '_journal_page_last' _definition.update 2012-12-11 _description.text ; Last page of the publication in the journal. ; _name.category_id journal _name.object_id page_last _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 1: save_ save__journal.paper_category _definition.id '_journal.paper_category' loop_ _alias.definition_id '_journal.paper_category' '_journal_paper_category' _definition.update 2012-12-11 _description.text ; Category of the publication in the journal. ; _name.category_id journal _name.object_id paper_category _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save__journal.paper_doi _definition.id '_journal.paper_doi' loop_ _alias.definition_id '_journal.paper_doi' '_journal_paper_doi' _definition.update 2012-12-11 _description.text ; DOI of the publication in the journal. ; _name.category_id journal _name.object_id paper_doi _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save__journal.suppl_publ_number _definition.id '_journal.suppl_publ_number' loop_ _alias.definition_id '_journal.suppl_publ_number' '_journal_suppl_publ_number' _definition.update 2012-12-11 _description.text ; Number of supplementary publication. ; _name.category_id journal _name.object_id suppl_publ_number _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save__journal.suppl_publ_pages _definition.id '_journal.suppl_publ_pages' loop_ _alias.definition_id '_journal.suppl_publ_pages' '_journal_suppl_publ_pages' _definition.update 2012-12-11 _description.text ; Number of pages in the supplementary publication. ; _name.category_id journal _name.object_id suppl_publ_pages _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 1: save_ save__journal.validation_number _definition.id '_journal.validation_number' loop_ _alias.definition_id '_journal.validation_number' _definition.update 2013-01-23 _description.text ; Data validation number assigned to journal. ; _name.category_id journal _name.object_id validation_number _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__journal.volume _definition.id '_journal.volume' loop_ _alias.definition_id '_journal.volume' '_journal_volume' _definition.update 2012-12-11 _description.text ; Volume number of the publication. ; _name.category_id journal _name.object_id volume _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 1: save_ save__journal.year _definition.id '_journal.year' loop_ _alias.definition_id '_journal.year' '_journal_year' _definition.update 2012-12-11 _description.text ; Year of the publication. ; _name.category_id journal _name.object_id year _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 1700:2100 save_ save_JOURNAL_COEDITOR _definition.id JOURNAL_COEDITOR _definition.scope Category _definition.class Set _definition.update 2012-12-11 _description.text ; Category of items recording co-editor details. ; _name.category_id JOURNAL _name.object_id JOURNAL_COEDITOR save_ save__journal_coeditor.address _definition.id '_journal_coeditor.address' loop_ _alias.definition_id '_journal_coeditor.address' '_journal_coeditor_address' '_journal.coeditor_address' _definition.update 2012-12-11 _description.text ; The postal address of the coeditor. ; _name.category_id journal_coeditor _name.object_id address _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__journal_coeditor.code _definition.id '_journal_coeditor.code' loop_ _alias.definition_id '_journal_coeditor.code' '_journal_coeditor_code' '_journal.coeditor_code' _definition.update 2012-12-11 _description.text ; The coeditor identifier. ; _name.category_id journal_coeditor _name.object_id code _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save__journal_coeditor.email _definition.id '_journal_coeditor.email' loop_ _alias.definition_id '_journal_coeditor.email' '_journal_coeditor_email' '_journal.coeditor_email' _definition.update 2012-12-11 _description.text ; The email address of the coeditor. ; _name.category_id journal_coeditor _name.object_id email _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save__journal_coeditor.fax _definition.id '_journal_coeditor.fax' loop_ _alias.definition_id '_journal_coeditor.fax' '_journal_coeditor_fax' '_journal.coeditor_fax' _definition.update 2012-12-11 _description.text ; The fax number of the coeditor. ; _name.category_id journal_coeditor _name.object_id fax _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save__journal_coeditor.name _definition.id '_journal_coeditor.name' loop_ _alias.definition_id '_journal_coeditor.name' '_journal_coeditor_name' '_journal.coeditor_name' _definition.update 2012-12-11 _description.text ; The name of the coeditor. ; _name.category_id journal_coeditor _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__journal_coeditor.notes _definition.id '_journal_coeditor.notes' loop_ _alias.definition_id '_journal_coeditor.notes' '_journal_coeditor_notes' '_journal.coeditor_notes' _definition.update 2012-12-11 _description.text ; Notes on coeditor interaction wrt this publication. ; _name.category_id journal_coeditor _name.object_id notes _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__journal_coeditor.phone _definition.id '_journal_coeditor.phone' loop_ _alias.definition_id '_journal_coeditor.phone' '_journal_coeditor_phone' '_journal.coeditor_phone' _definition.update 2012-12-11 _description.text ; The phone number of the coeditor. ; _name.category_id journal_coeditor _name.object_id phone _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_JOURNAL_DATE _definition.id JOURNAL_DATE _definition.scope Category _definition.class Set _definition.update 2012-12-11 _description.text ; Category of items recording dates of publication processing. ; _name.category_id JOURNAL _name.object_id JOURNAL_DATE save_ save__journal_date.accepted _definition.id '_journal_date.accepted' loop_ _alias.definition_id '_journal_date.accepted' '_journal_date_accepted' '_journal.date_accepted' _definition.update 2012-12-11 _description.text ; Date the publication was accepted. ; _name.category_id journal_date _name.object_id accepted _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save__journal_date.from_coeditor _definition.id '_journal_date.from_coeditor' loop_ _alias.definition_id '_journal_date.from_coeditor' '_journal_date_from_coeditor' '_journal.date_from_coeditor' _definition.update 2012-12-11 _description.text ; Date the publication recieved from coeditor. ; _name.category_id journal_date _name.object_id from_coeditor _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save__journal_date.printers_final _definition.id '_journal_date.printers_final' loop_ _alias.definition_id '_journal_date.printers_final' '_journal_date_printers_final' '_journal.date_printers_final' _definition.update 2012-12-11 _description.text ; Date the publication last sent to the printers. ; _name.category_id journal_date _name.object_id printers_final _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save__journal_date.printers_first _definition.id '_journal_date.printers_first' loop_ _alias.definition_id '_journal_date.printers_first' '_journal_date_printers_first' '_journal.date_printers_first' _definition.update 2012-12-11 _description.text ; Date the publication first sent to the printers. ; _name.category_id journal_date _name.object_id printers_first _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save__journal_date.proofs_in _definition.id '_journal_date.proofs_in' loop_ _alias.definition_id '_journal_date.proofs_in' '_journal_date_proofs_in' '_journal.date_proofs_in' _definition.update 2012-12-11 _description.text ; Date the publication proofs recieved. ; _name.category_id journal_date _name.object_id proofs_in _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save__journal_date.proofs_out _definition.id '_journal_date.proofs_out' loop_ _alias.definition_id '_journal_date.proofs_out' '_journal_date_proofs_out' '_journal.date_proofs_out' _definition.update 2012-12-11 _description.text ; Date the publication proofs sent out. ; _name.category_id journal_date _name.object_id proofs_out _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save__journal_date.recd_copyright _definition.id '_journal_date.recd_copyright' loop_ _alias.definition_id '_journal_date.recd_copyright' '_journal_date_recd_copyright' '_journal.date_recd_copyright' _definition.update 2012-12-11 _description.text ; Date completed copyright recieved. ; _name.category_id journal_date _name.object_id recd_copyright _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save__journal_date.recd_electronic _definition.id '_journal_date.recd_electronic' loop_ _alias.definition_id '_journal_date.recd_electronic' '_journal_date_recd_electronic' '_journal.date_recd_electronic' _definition.update 2012-12-11 _description.text ; Date publication recieved electronically. ; _name.category_id journal_date _name.object_id recd_electronic _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save__journal_date.recd_hard_copy _definition.id '_journal_date.recd_hard_copy' loop_ _alias.definition_id '_journal_date.recd_hard_copy' '_journal_date_recd_hard_copy' '_journal.date_recd_hard_copy' _definition.update 2012-12-11 _description.text ; Date publication recieved as hard copy. ; _name.category_id journal_date _name.object_id recd_hard_copy _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save__journal_date.to_coeditor _definition.id '_journal_date.to_coeditor' loop_ _alias.definition_id '_journal_date.to_coeditor' '_journal_date_to_coeditor' '_journal.date_to_coeditor' _definition.update 2012-12-11 _description.text ; Date the publication sent to the coeditor. ; _name.category_id journal_date _name.object_id to_coeditor _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save_JOURNAL_INDEX _definition.id JOURNAL_INDEX _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Category of items describing publication indices. ; _name.category_id JOURNAL _name.object_id JOURNAL_INDEX loop_ _category_key.name '_journal_index.id' save_ save__journal_index.id _definition.id '_journal_index.id' loop_ _alias.definition_id '_journal_index.id' '_journal_index_id' _definition.update 2013-01-23 _description.text ; Index number identifier of the JOURNAL_INDEX category. ; _name.category_id journal_index _name.object_id id _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _enumeration.range 1: save_ save__journal_index.subterm _definition.id '_journal_index.subterm' loop_ _alias.definition_id '_journal_index.subterm' '_journal_index_subterm' _definition.update 2012-12-11 _description.text ; Sub-term index assigned for the publication. ; _name.category_id journal_index _name.object_id subterm _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save__journal_index.term _definition.id '_journal_index.term' loop_ _alias.definition_id '_journal_index.term' '_journal_index_term' _definition.update 2012-12-11 _description.text ; Term index assigned for the publication. ; _name.category_id journal_index _name.object_id term _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save__journal_index.type _definition.id '_journal_index.type' loop_ _alias.definition_id '_journal_index.type' '_journal_index_type' _definition.update 2012-12-11 _description.text ; Type of index assigned for the publication. ; _name.category_id journal_index _name.object_id type _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail O '???????? formula ??????????????' S '???????? structure description ???????' _enumeration.default O save_ save_JOURNAL_TECHEDITOR _definition.id JOURNAL_TECHEDITOR _definition.scope Category _definition.class Set _definition.update 2012-12-11 _description.text ; Category of items recording details of the technical editor processing this publication. ; _name.category_id JOURNAL _name.object_id JOURNAL_TECHEDITOR save_ save__journal_techeditor.address _definition.id '_journal_techeditor.address' loop_ _alias.definition_id '_journal_techeditor.address' '_journal_techeditor_address' '_journal.techeditor_address' _definition.update 2012-12-11 _description.text ; Postal address of the technical editor for this publication. ; _name.category_id journal_techeditor _name.object_id address _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__journal_techeditor.code _definition.id '_journal_techeditor.code' loop_ _alias.definition_id '_journal_techeditor.code' '_journal_techeditor_code' '_journal.techeditor_code' _definition.update 2012-12-11 _description.text ; Code of the technical editor for this publication. ; _name.category_id journal_techeditor _name.object_id code _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save__journal_techeditor.email _definition.id '_journal_techeditor.email' loop_ _alias.definition_id '_journal_techeditor.email' '_journal_techeditor_email' '_journal.techeditor_email' _definition.update 2012-12-11 _description.text ; Email address of the technical editor for this publication. ; _name.category_id journal_techeditor _name.object_id email _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save__journal_techeditor.fax _definition.id '_journal_techeditor.fax' loop_ _alias.definition_id '_journal_techeditor.fax' '_journal_techeditor_fax' '_journal.techeditor_fax' _definition.update 2012-12-11 _description.text ; Fax number of the technical editor for this publication. ; _name.category_id journal_techeditor _name.object_id fax _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save__journal_techeditor.name _definition.id '_journal_techeditor.name' loop_ _alias.definition_id '_journal_techeditor.name' '_journal_techeditor_name' '_journal.techeditor_name' _definition.update 2012-12-11 _description.text ; Name of the technical editor for this publication. ; _name.category_id journal_techeditor _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__journal_techeditor.notes _definition.id '_journal_techeditor.notes' loop_ _alias.definition_id '_journal_techeditor.notes' '_journal_techeditor_notes' '_journal.techeditor_notes' _definition.update 2012-12-11 _description.text ; Notes of the technical editor for this publication. ; _name.category_id journal_techeditor _name.object_id notes _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__journal_techeditor.phone _definition.id '_journal_techeditor.phone' loop_ _alias.definition_id '_journal_techeditor.phone' '_journal_techeditor_phone' '_journal.techeditor_phone' _definition.update 2012-12-11 _description.text ; Phone number of the technical editor for this publication. ; _name.category_id journal_techeditor _name.object_id phone _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save_PUBL _definition.id PUBL _definition.scope Category _definition.class Set _definition.update 2012-05-07 _description.text ; Data items in the PUBL category are used when submitting a manuscript for publication. They refer either to the paper as a whole, or to specific named elements within a paper (such as the title and abstract, or the Comment and Experimental sections of Acta Crystallographica Section C). The data items in the PUBL_BODY category should be used for the textual content of other submissions. Typically, each journal will supply a list of the specific items it requires in its Notes for Authors. ; _name.category_id PUBLICATION _name.object_id PUBL save_ save__publ.contact_letter _definition.id '_publ.contact_letter' loop_ _alias.definition_id '_publ.contact_letter' '_publ_contact_letter' _definition.update 2012-11-29 _description.text ; A letter submitted to the journal editor by the contact author. ; _name.category_id publ _name.object_id contact_letter _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PUBL_AUTHOR _definition.id PUBL_AUTHOR _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Category of data items recording the author information. ; _name.category_id PUBL _name.object_id PUBL_AUTHOR loop_ _category_key.name '_publ_author.name' save_ save__publ_author.address _definition.id '_publ_author.address' loop_ _alias.definition_id '_publ_author.address' '_publ_author_address' _definition.update 2012-12-13 _description.text ; The address of a publication author. If there is more than one author, this will be looped with _publ_author_name. ; _name.category_id publ_author _name.object_id address _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case ; Department Institute Street City and postcode COUNTRY ; save_ save__publ_author.email _definition.id '_publ_author.email' loop_ _alias.definition_id '_publ_author.email' '_publ_author_email' _definition.update 2012-12-13 _description.text ; The e-mail address of a publication author. If there is more than one author, this will be looped with _publ_author_name. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. ; _name.category_id publ_author _name.object_id email _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_author.footnote _definition.id '_publ_author.footnote' loop_ _alias.definition_id '_publ_author.footnote' '_publ_author_footnote' _definition.update 2012-12-13 _description.text ; A footnote accompanying an author's name in the list of authors of a paper. Typically indicates sabbatical address, additional affiliations or date of decease. ; _name.category_id publ_author _name.object_id footnote _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_author.id_iucr _definition.id '_publ_author.id_iucr' loop_ _alias.definition_id '_publ_author.id_iucr' '_publ_author_id_iucr' _definition.update 2012-12-13 _description.text ; Identifier in the IUCr contact database of a publication author. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org). ; _name.category_id publ_author _name.object_id id_iucr _type.purpose Encode _type.source Recorded _type.container Single _type.contents Code save_ save__publ_author.name _definition.id '_publ_author.name' loop_ _alias.definition_id '_publ_author.name' '_publ_author_name' _definition.update 2012-12-13 _description.text ; The name of a publication author. If there are multiple authors, this will be looped with _publ_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first names or initials. ; _name.category_id publ_author _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' 'M\"uller, H.A.' 'Ross II, C.R.' save_ save__publ_author.phone _definition.id '_publ_author.phone' loop_ _alias.definition_id '_publ_author.phone' '_publ_author_phone' _definition.update 2014-06-12 _description.text ; Telephone number of the author submitting the manuscript and data block. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; _name.category_id publ_author _name.object_id phone _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 12(34)9477330 12()349477330 12(34)9477330x5543 save_ save_PUBL_BODY _definition.id PUBL_BODY _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Data items in the PUBL_BODY category permit labelling of different text sections within the body of a submitted paper. Note that these should not be used in a paper which has a standard format with sections tagged by specific data names (such as in Acta Crystallographica Section C). Typically, each journal will supply a list of the specific items it requires in its Notes for Authors. ; _name.category_id PUBL _name.object_id PUBL_BODY loop_ _category_key.name '_publ_body.label' save_ save__publ_body.contents _definition.id '_publ_body.contents' loop_ _alias.definition_id '_publ_body.contents' '_publ_body_contents' _definition.update 2012-12-13 _description.text ; A text section of a submitted paper. ; _name.category_id publ_body _name.object_id contents _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_body.element _definition.id '_publ_body.element' loop_ _alias.definition_id '_publ_body.element' '_publ_body_element' _definition.update 2012-12-13 _description.text ; The functional role of the associated text section. ; _name.category_id publ_body _name.object_id element _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state section subsection subsubsection appendix footnote _enumeration.default section save_ save__publ_body.format _definition.id '_publ_body.format' loop_ _alias.definition_id '_publ_body.format' '_publ_body_format' _definition.update 2012-12-13 _description.text ; Enumerated state indicating the appropriate typesetting conventions for accented characters and special symbols in the text section. ; _name.category_id publ_body _name.object_id format _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail ascii 'no coding for special symbols' cif 'CIF convention' latex LaTeX rtf 'Rich Text Format' sgml 'SGML (ISO 8879)' tex TeX troff 'troff or nroff' _enumeration.default cif save_ save__publ_body.label _definition.id '_publ_body.label' loop_ _alias.definition_id '_publ_body.label' '_publ_body_label' _definition.update 2012-12-13 _description.text ; Unigue identifier for each part of the body of the paper. ; _name.category_id publ_body _name.object_id label _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case 1 1.1 2.1.3 save_ save__publ_body.title _definition.id '_publ_body.title' loop_ _alias.definition_id '_publ_body.title' '_publ_body_title' _definition.update 2012-12-13 _description.text ; Title of the associated section of text. ; _name.category_id publ_body _name.object_id title _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PUBL_CONTACT_AUTHOR _definition.id PUBL_CONTACT_AUTHOR _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Category of items describing contact author(s) details. ; _name.category_id PUBL _name.object_id PUBL_CONTACT_AUTHOR loop_ _category_key.name '_publ_contact_author.name' save_ save__publ_contact_author.address _definition.id '_publ_contact_author.address' loop_ _alias.definition_id '_publ_contact_author.address' '_publ_contact_author_address' '_publ.contact_author_address' _definition.update 2012-11-29 _description.text ; The address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. ; _name.category_id publ_contact_author _name.object_id address _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case ; Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1 ; save_ save__publ_contact_author.email _definition.id '_publ_contact_author.email' loop_ _alias.definition_id '_publ_contact_author.email' '_publ_contact_author_email' '_publ.contact_author_email' _definition.update 2014-06-12 _description.text ; E-mail address in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. ; _name.category_id publ_contact_author _name.object_id email _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case name@host.domain.country banjo.patterson@gulgong.edu.au save_ save__publ_contact_author.fax _definition.id '_publ_contact_author.fax' loop_ _alias.definition_id '_publ_contact_author.fax' '_publ_contact_author_fax' '_publ.contact_author_fax' _definition.update 2012-11-29 _description.text ; Facsimile telephone number of the author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; _name.category_id publ_contact_author _name.object_id fax _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save__publ_contact_author.id_iucr _definition.id '_publ_contact_author.id_iucr' loop_ _alias.definition_id '_publ_contact_author.id_iucr' '_publ_contact_author_id_iucr' _definition.update 2012-11-29 _description.text ; Identifier in the IUCr contact database of the author submitting the manuscript and datablock. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org). ; _name.category_id publ_contact_author _name.object_id id_iucr _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text save_ save__publ_contact_author.name _definition.id '_publ_contact_author.name' loop_ _alias.definition_id '_publ_contact_author.name' '_publ_contact_author_name' '_publ.contact_author' '_publ_contact_author' '_publ.contact_author_name' _definition.update 2012-11-29 _description.text ; The name of the author(s) submitting the manuscript and data block. This is the person contacted by the journal editorial staff. ; _name.category_id publ_contact_author _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Professor George Ferguson' save_ save__publ_contact_author.phone _definition.id '_publ_contact_author.phone' loop_ _alias.definition_id '_publ_contact_author.phone' '_publ_contact_author_phone' '_publ.contact_author_phone' _definition.update 2012-11-29 _description.text ; Telephone number of author submitting the manuscript and data block. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; _name.category_id publ_contact_author _name.object_id phone _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 12(34)9477330 12()349477330 12(34)9477330x5543 save_ save_PUBL_MANUSCRIPT _definition.id PUBL_MANUSCRIPT _definition.scope Category _definition.class Set _definition.update 2012-12-13 _description.text ; Category of items describing the publication manuscript. ; _name.category_id PUBL _name.object_id PUBL_MANUSCRIPT save_ save__publ_manuscript.creation _definition.id '_publ_manuscript.creation' loop_ _alias.definition_id '_publ_manuscript.creation' '_publ_manuscript_creation' '_publ.manuscript_creation' _definition.update 2012-11-29 _description.text ; A description of the wordprocessor package and computer used to create the manuscript stored as publ_manuscript.processed. ; _name.category_id publ_manuscript _name.object_id creation _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_manuscript.processed _definition.id '_publ_manuscript.processed' loop_ _alias.definition_id '_publ_manuscript.processed' '_publ_manuscript_processed' '_publ.manuscript_processed' _definition.update 2012-11-29 _description.text ; The full manuscript of a paper (excluding possibly the figures and the tables) output in ASCII characters from a word processor. Information about the generation of this data item must be specified in the data item _publ_manuscript.creation. ; _name.category_id publ_manuscript _name.object_id processed _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_manuscript.text _definition.id '_publ_manuscript.text' loop_ _alias.definition_id '_publ_manuscript.text' '_publ_manuscript_text' '_publ.manuscript_text' _definition.update 2012-11-29 _description.text ; The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text. ; _name.category_id publ_manuscript _name.object_id text _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PUBL_MANUSCRIPT_INCL_EXTRA _definition.id PUBL_MANUSCRIPT_INCL_EXTRA _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Category of data items that allow the authors of a manuscript to submit for publication data names that should be added to the standard request list employed by journal printing software. Although these fields are primarily intended to identify CIF data items that the author wishes to include in a published paper, they can also be used to identify data names created so that non-CIF items can be included in the publication. Note that *.item names MUST be enclosed in single quotes. ; _name.category_id PUBL_MANUSCRIPT _name.object_id PUBL_MANUSCRIPT_INCL_EXTRA loop_ _category_key.name '_publ_manuscript_incl_extra.item' save_ save__publ_manuscript_incl_extra.defn _definition.id '_publ_manuscript_incl_extra.defn' loop_ _alias.definition_id '_publ_manuscript_incl_extra.defn' '_publ_manuscript_incl_extra_defn' '_publ_manuscript_incl.extra_defn' _definition.update 2012-12-13 _description.text ; Yes/No flags whether the corresponding data item marked for inclusion in a journal request list is a standard CIF definition or not. ; _name.category_id publ_manuscript_incl_extra _name.object_id defn _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail yes 'include item in journal request list' y 'include item in journal request list' no 'exclude item in journal request list' n 'exclude item in journal request list' _enumeration.default yes save_ save__publ_manuscript_incl_extra.info _definition.id '_publ_manuscript_incl_extra.info' loop_ _alias.definition_id '_publ_manuscript_incl_extra.info' '_publ_manuscript_incl_extra_info' '_publ_manuscript_incl.extra_info' _definition.update 2012-12-13 _description.text ; A short note indicating the reason why the author wishes the corresponding data item marked for inclusion in the journal request list to be published. ; _name.category_id publ_manuscript_incl_extra _name.object_id info _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_manuscript_incl_extra.item _definition.id '_publ_manuscript_incl_extra.item' loop_ _alias.definition_id '_publ_manuscript_incl_extra.item' '_publ_manuscript_incl_extra_item' '_publ_manuscript_incl.extra_item' _definition.update 2012-12-13 _description.text ; The data name (i.e. Tag) of a specific data item included in the manuscript which is not normally requested by the journal. The values of this item are the extra data names (which MUST be enclosed in single quotes) that will be added to the journal request list. ; _name.category_id publ_manuscript_incl_extra _name.object_id item _type.purpose Link _type.source Assigned _type.container Single _type.contents Tag save_ save_PUBL_REQUESTED _definition.id PUBL_REQUESTED _definition.scope Category _definition.class Set _definition.update 2012-12-13 _description.text ; CATEGORY of data items that enable the author to make specific requests to the journal office for processing. ; _name.category_id PUBL _name.object_id PUBL_REQUESTED save_ save__publ_requested.category _definition.id '_publ_requested.category' loop_ _alias.definition_id '_publ_requested.category' '_publ_requested_category' '_publ.requested_category' _definition.update 2012-12-13 _description.text ; The category of paper submitted. For submission to Acta Crystallographica Section C or Acta Crystallographica Section E, ONLY those codes indicated for use with those journals should be used. ; _name.category_id publ_requested _name.object_id category _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail FA 'Full article' FI 'Full submission - inorganic (Acta C)' FO 'Full submission - organic (Acta C)' FM 'Full submission - metal-organic (Acta C)' CI 'CIF-access paper - inorganic (Acta C)' CO 'CIF-access paper - organic (Acta C)' CM 'CIF-access paper - metal-organic (Acta C)' EI 'Electronic submission - inorganic (Acta E)' EO 'Electronic submission - organic (Acta E)' EM 'Electronic submission - metal-organic (Acta E)' AD 'Addenda & Errata (Acta C, Acta E)' SC 'Short Communication' _enumeration.default FA save_ save__publ_requested.coeditor_name _definition.id '_publ_requested.coeditor_name' loop_ _alias.definition_id '_publ_requested.coeditor_name' '_publ_requested_coeditor_name' '_publ.requested_coeditor_name' _definition.update 2012-12-13 _description.text ; The name of the Co-editor whom the authors would like to process the submitted manuscript. ; _name.category_id publ_requested _name.object_id coeditor_name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_requested.journal _definition.id '_publ_requested.journal' loop_ _alias.definition_id '_publ_requested.journal' '_publ_requested_journal' '_publ.requested_journal' _definition.update 2012-12-13 _description.text ; Name of the journal to which the manuscript is being submitted. ; _name.category_id publ_requested _name.object_id journal _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PUBL_SECTION _definition.id PUBL_SECTION _definition.scope Category _definition.class Set _definition.update 2012-05-07 _description.text ; Manuscript section data if submitted in parts. see also _publ_manuscript.text and _publ_manuscript.processed. The _publ_section.exptl_prep, _publ_section.exptl_refinement and _publ_section.exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _name.category_id PUBL _name.object_id PUBL_SECTION save_ save__publ_section.abstract _definition.id '_publ_section.abstract' loop_ _alias.definition_id '_publ_section.abstract' '_publ_section_abstract' '_publ.section_abstract' _definition.update 2012-11-29 _description.text ; The abstract of the submitted paper. ; _name.category_id publ_section _name.object_id abstract _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.acknowledgements _definition.id '_publ_section.acknowledgements' loop_ _alias.definition_id '_publ_section.acknowledgements' '_publ_section_acknowledgements' '_publ.section_acknowledgements' _definition.update 2012-11-29 _description.text ; The acknowledgements section of the submitted paper. ; _name.category_id publ_section _name.object_id acknowledgements _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.comment _definition.id '_publ_section.comment' loop_ _alias.definition_id '_publ_section.comment' '_publ_section_comment' '_publ.section_comment' _definition.update 2013-02-22 _description.text ; The comment section of the submitted paper. ; _name.category_id publ_section _name.object_id comment _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.discussion _definition.id '_publ_section.discussion' loop_ _alias.definition_id '_publ_section.discussion' '_publ_section_discussion' '_publ.section_discussion' _definition.update 2012-11-29 _description.text ; The discussion section of the submitted paper. ; _name.category_id publ_section _name.object_id discussion _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.experimental _definition.id '_publ_section.experimental' loop_ _alias.definition_id '_publ_section.experimental' '_publ_section_experimental' '_publ.section_experimental' _definition.update 2012-11-29 _description.text ; The experimental section of the submitted paper. ; _name.category_id publ_section _name.object_id experimental _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.exptl_prep _definition.id '_publ_section.exptl_prep' loop_ _alias.definition_id '_publ_section.exptl_prep' '_publ_section_exptl_prep' '_publ.section_exptl_prep' _definition.update 2012-11-29 _description.text ; The experimental preparation section of the submitted paper. ; _name.category_id publ_section _name.object_id exptl_prep _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.exptl_refinement _definition.id '_publ_section.exptl_refinement' loop_ _alias.definition_id '_publ_section.exptl_refinement' '_publ_section_exptl_refinement' '_publ.section_exptl_refinement' _definition.update 2012-11-29 _description.text ; The experimental refinement section of the submitted paper. ; _name.category_id publ_section _name.object_id exptl_refinement _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.exptl_solution _definition.id '_publ_section.exptl_solution' loop_ _alias.definition_id '_publ_section.exptl_solution' '_publ_section_exptl_solution' '_publ.section_exptl_solution' _definition.update 2012-11-29 _description.text ; The experimental solution section of the submitted paper. ; _name.category_id publ_section _name.object_id exptl_solution _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.figure_captions _definition.id '_publ_section.figure_captions' loop_ _alias.definition_id '_publ_section.figure_captions' '_publ_section_figure_captions' '_publ.section_figure_captions' _definition.update 2012-11-29 _description.text ; The figure captions of the submitted paper. ; _name.category_id publ_section _name.object_id figure_captions _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.introduction _definition.id '_publ_section.introduction' loop_ _alias.definition_id '_publ_section.introduction' '_publ_section_introduction' '_publ.section_introduction' _definition.update 2012-11-29 _description.text ; The introduction section of the submitted paper. ; _name.category_id publ_section _name.object_id introduction _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.keywords _definition.id '_publ_section.keywords' loop_ _alias.definition_id '_publ_section.keywords' '_publ_section_keywords' '_publ.section_keywords' _definition.update 2012-11-29 _description.text ; The keywords of the submitted paper. ; _name.category_id publ_section _name.object_id keywords _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.references _definition.id '_publ_section.references' loop_ _alias.definition_id '_publ_section.references' '_publ_section_references' '_publ.section_references' _definition.update 2012-11-29 _description.text ; The references section of the submitted paper. ; _name.category_id publ_section _name.object_id references _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.related_literature _definition.id '_publ_section.related_literature' loop_ _alias.definition_id '_publ_section.related_literature' '_publ_section_related_literature' '_publ.section_related_literature' _definition.update 2012-11-29 _description.text ; The related literature section of the submitted paper. ; _name.category_id publ_section _name.object_id related_literature _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.synopsis _definition.id '_publ_section.synopsis' loop_ _alias.definition_id '_publ_section.synopsis' '_publ_section_synopsis' '_publ.section_synopsis' _definition.update 2012-11-29 _description.text ; The synopsis of the submitted paper. ; _name.category_id publ_section _name.object_id synopsis _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.table_legends _definition.id '_publ_section.table_legends' loop_ _alias.definition_id '_publ_section.table_legends' '_publ_section_table_legends' '_publ.section_table_legends' _definition.update 2012-11-29 _description.text ; The table legends of the submitted paper. ; _name.category_id publ_section _name.object_id table_legends _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.title _definition.id '_publ_section.title' loop_ _alias.definition_id '_publ_section.title' '_publ_section_title' '_publ.section_title' _definition.update 2012-11-29 _description.text ; The full title of the submitted paper. ; _name.category_id publ_section _name.object_id title _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__publ_section.title_footnote _definition.id '_publ_section.title_footnote' loop_ _alias.definition_id '_publ_section.title_footnote' '_publ_section_title_footnote' '_publ.section_title_footnote' _definition.update 2012-11-29 _description.text ; Footnote (if any) to the title of the submitted paper. ; _name.category_id publ_section _name.object_id title_footnote _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_STRUCTURE _definition.id STRUCTURE _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The DICTIONARY group encompassing the CORE STRUCTURE data items defined and used with in the Crystallographic Information Framework (CIF). ; _name.category_id CIF_CORE _name.object_id STRUCTURE save_ save_ATOM _definition.id ATOM _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items used to describe atomic information used in crystallographic structure studies. ; _name.category_id STRUCTURE _name.object_id ATOM save_ save_ATOM_SITE _definition.id ATOM_SITE _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to describe atom site information used in crystallographic structure studies. ; _name.category_id ATOM _name.object_id ATOM_SITE _category.key_id '_atom_site.label' loop_ _category_key.name '_atom_site.label' save_ save__atom_site.adp_type _definition.id '_atom_site.adp_type' loop_ _alias.definition_id '_atom_site.adp_type' '_atom_site_adp_type' '_atom_site_thermal_displace_type' '_atom_site.thermal_displace_type' _definition.update 2012-11-20 _description.text ; Code for type of atomic displacement parameters used for the site. ; _name.category_id atom_site _name.object_id adp_type _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Uani 'anisotropic Uij' Uiso 'isotropic U' Uovl 'overall U' Umpe 'multipole expansion U' Bani 'anisotropic Bij' Biso 'isotropic B' Bovl 'overall B' _enumeration.default Uiso save_ save__atom_site.attached_hydrogens _definition.id '_atom_site.attached_hydrogens' loop_ _alias.definition_id '_atom_site.attached_hydrogens' '_atom_site_attached_hydrogens' _definition.update 2012-11-20 _description.text ; Number of hydrogen atoms attached to the atom at this site excluding any H atoms for which coordinates (measured or calculated) are given. ; _name.category_id atom_site _name.object_id attached_hydrogens _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0:8 _enumeration.default 0 loop_ _description_example.case _description_example.detail 2 'water oxygen' 1 'hydroxyl oxygen' 4 'ammonium nitrogen' save_ save__atom_site.B_equiv_geom_mean _definition.id '_atom_site.B_equiv_geom_mean' loop_ _alias.definition_id '_atom_site.B_equiv_geom_mean' '_atom_site_B_equiv_geom_mean' _definition.update 2012-11-20 _description.text ; Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B(equiv) = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalised B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _name.category_id atom_site _name.object_id B_equiv_geom_mean _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save__atom_site.B_equiv_geom_mean_su _definition.id '_atom_site.B_equiv_geom_mean_su' loop_ _alias.definition_id '_atom_site.B_equiv_geom_mean_su' '_atom_site_B_equiv_geom_mean_su' '_atom_site.B_equiv_geom_mean_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty value for the Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. ; _name.category_id atom_site _name.object_id B_equiv_geom_mean_su _name.linked_item_id '_atom_site.B_equiv_geom_mean' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save__atom_site.B_iso_or_equiv _definition.id '_atom_site.B_iso_or_equiv' loop_ _alias.definition_id '_atom_site.B_iso_or_equiv' '_atom_site_B_iso_or_equiv' _definition.update 2012-11-20 _description.text ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters. B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~ a~j~)] a = the real-space cell lengths a* = the reciprocal-space cell lengths B^ij^ = 8 pi^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _name.category_id atom_site _name.object_id B_iso_or_equiv _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save__atom_site.B_iso_or_equiv_su _definition.id '_atom_site.B_iso_or_equiv_su' loop_ _alias.definition_id '_atom_site.B_iso_or_equiv_su' '_atom_site_B_iso_or_equiv_su' '_atom_site.B_iso_or_equiv_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty value for the Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters. ; _name.category_id atom_site _name.object_id B_iso_or_equiv_su _name.linked_item_id '_atom_site.B_iso_or_equiv' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save__atom_site.calc_attached_atom _definition.id '_atom_site.calc_attached_atom' loop_ _alias.definition_id '_atom_site.calc_attached_atom' '_atom_site_calc_attached_atom' _definition.update 2012-11-20 _description.text ; The _atom_site.label of the atom site to which the 'geometry- calculated' atom site is attached. ; _name.category_id atom_site _name.object_id calc_attached_atom _name.linked_item_id '_atom_site.label' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__atom_site.calc_flag _definition.id '_atom_site.calc_flag' loop_ _alias.definition_id '_atom_site.calc_flag' '_atom_site_calc_flag' _definition.update 2012-11-20 _description.text ; A standard code to signal if the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy coordinates. ; _name.category_id atom_site _name.object_id calc_flag _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail d 'determined from diffraction measurements' calc 'calculated from molecular geometry' c 'abbreviation for "calc"' dum 'dummy site with meaningless coordinates' _enumeration.default d save_ save__atom_site.Cartn_x _definition.id '_atom_site.Cartn_x' loop_ _alias.definition_id '_atom_site.Cartn_x' '_atom_site_Cartn_x' _import.get [{'save':Cartn_coord 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id Cartn_x save_ save__atom_site.Cartn_x_su _definition.id '_atom_site.Cartn_x_su' loop_ _alias.definition_id '_atom_site.Cartn_x_su' '_atom_site_Cartn_x_su' '_atom_site.Cartn_x_esd' _import.get [{'save':Cartn_coord_su 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id Cartn_x_su _name.linked_item_id '_atom_site.Cartn_x' save_ save__atom_site.Cartn_xyz _definition.id '_atom_site.Cartn_xyz' loop_ _alias.definition_id '_atom_site.Cartn_xyz' _definition.update 2012-11-20 _description.text ; Vector of Cartesian (orthogonal angstrom) atom site coordinates. ; _name.category_id atom_site _name.object_id Cartn_xyz _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With a as atom_site _atom_site.Cartn_xyz = [a.Cartn_x, a.Cartn_y, a.Cartn_z] ; save_ save__atom_site.Cartn_y _definition.id '_atom_site.Cartn_y' loop_ _alias.definition_id '_atom_site.Cartn_y' '_atom_site_Cartn_y' _import.get [{'save':Cartn_coord 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id Cartn_y save_ save__atom_site.Cartn_y_su _definition.id '_atom_site.Cartn_y_su' loop_ _alias.definition_id '_atom_site.Cartn_y_su' '_atom_site_Cartn_y_su' '_atom_site.Cartn_y_esd' _import.get [{'save':Cartn_coord_su 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id Cartn_y_su _name.linked_item_id '_atom_site.Cartn_y' save_ save__atom_site.Cartn_z _definition.id '_atom_site.Cartn_z' loop_ _alias.definition_id '_atom_site.Cartn_z' '_atom_site_Cartn_z' _import.get [{'save':Cartn_coord 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id Cartn_z save_ save__atom_site.Cartn_z_su _definition.id '_atom_site.Cartn_z_su' loop_ _alias.definition_id '_atom_site.Cartn_z_su' '_atom_site_Cartn_z_su' '_atom_site.Cartn_z_esd' _import.get [{'save':Cartn_coord_su 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id Cartn_z_su _name.linked_item_id '_atom_site.Cartn_z' save_ save__atom_site.chemical_conn_number _definition.id '_atom_site.chemical_conn_number' loop_ _alias.definition_id '_atom_site.chemical_conn_number' '_atom_site_chemical_conn_number' _definition.update 2012-11-20 _description.text ; This number links an atom site to the chemical connectivity list. It must match a number specified by _chemical_conn_atom.number. ; _name.category_id atom_site _name.object_id chemical_conn_number _name.linked_item_id '_chemical_conn_atom.number' _type.purpose Link _type.source Related _type.container Single _type.contents Index _enumeration.range 1: save_ save__atom_site.constraints _definition.id '_atom_site.constraints' loop_ _alias.definition_id '_atom_site.constraints' '_atom_site_constraints' _definition.update 2012-11-20 _description.text ; A description of the constraints applied to parameters at this site during refinement. See also _atom_site.refinement_flags and _refine_ls.number_constraints. ; _name.category_id atom_site _name.object_id constraints _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case pop=1.0-pop(Zn3) save_ save__atom_site.description _definition.id '_atom_site.description' loop_ _alias.definition_id '_atom_site.description' '_atom_site_description' '_atom_site.details' _definition.update 2012-11-20 _description.text ; A description of special aspects of this site. See also _atom_site.refinement_flags. ; _name.category_id atom_site _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Ag/Si disordered' save_ save__atom_site.disorder_assembly _definition.id '_atom_site.disorder_assembly' loop_ _alias.definition_id '_atom_site.disorder_assembly' '_atom_site_disorder_assembly' _definition.update 2012-11-20 _description.text ; A code which identifies a cluster of atoms that show long range positional disorder but are locally ordered. Within each such cluster of atoms, _atom_site.disorder_group is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order. ; _name.category_id atom_site _name.object_id disorder_assembly _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case _description_example.detail A 'disordered methyl assembly with groups 1 and 2' B 'disordered sites related by a mirror' S 'disordered sites independent of symmetry' save_ save__atom_site.disorder_group _definition.id '_atom_site.disorder_group' loop_ _alias.definition_id '_atom_site.disorder_group' '_atom_site_disorder_group' _definition.update 2012-11-20 _description.text ; A code that identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the H atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. "-1") is used to indicate sites disordered about a special position. ; _name.category_id atom_site _name.object_id disorder_group _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case _description_example.detail 1 'unique disordered site in group 1' 2 'unique disordered site in group 2' -1 'symmetry-independent disordered site' save_ save__atom_site.fract_x _definition.id '_atom_site.fract_x' loop_ _alias.definition_id '_atom_site.fract_x' '_atom_site_fract_x' _import.get [{'save':fract_coord 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id fract_x save_ save__atom_site.fract_x_su _definition.id '_atom_site.fract_x_su' loop_ _alias.definition_id '_atom_site.fract_x_su' '_atom_site_fract_x_su' '_atom_site.fract_x_esd' _import.get [{'save':fract_coord_su 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id fract_x_su _name.linked_item_id '_atom_site.fract_x' save_ save__atom_site.fract_xyz _definition.id '_atom_site.fract_xyz' loop_ _alias.definition_id '_atom_site.fract_xyz' _definition.update 2012-11-20 _description.text ; Vector of atom site coordinates projected onto the crystal unit cell as fractions of the cell lengths. ; _name.category_id atom_site _name.object_id fract_xyz _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With a as atom_site _atom_site.fract_xyz = [a.fract_x, a.fract_y, a.fract_z] ; save_ save__atom_site.fract_y _definition.id '_atom_site.fract_y' loop_ _alias.definition_id '_atom_site.fract_y' '_atom_site_fract_y' _import.get [{'save':fract_coord 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id fract_y save_ save__atom_site.fract_y_su _definition.id '_atom_site.fract_y_su' loop_ _alias.definition_id '_atom_site.fract_y_su' '_atom_site_fract_y_su' '_atom_site.fract_y_esd' _import.get [{'save':fract_coord_su 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id fract_y_su _name.linked_item_id '_atom_site.fract_y' save_ save__atom_site.fract_z _definition.id '_atom_site.fract_z' loop_ _alias.definition_id '_atom_site.fract_z' '_atom_site_fract_z' _import.get [{'save':fract_coord 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id fract_z save_ save__atom_site.fract_z_su _definition.id '_atom_site.fract_z_su' loop_ _alias.definition_id '_atom_site.fract_z_su' '_atom_site_fract_z_su' '_atom_site.fract_z_esd' _import.get [{'save':fract_coord_su 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id fract_z_su _name.linked_item_id '_atom_site.fract_z' save_ save__atom_site.label _definition.id '_atom_site.label' loop_ _alias.definition_id '_atom_site.label' '_atom_site_label' '_atom_site.id' _import.get [{'save':atom_site_label 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id label save_ save__atom_site.label_component_0 _definition.id '_atom_site.label_component_0' loop_ _alias.definition_id '_atom_site.label_component_0' '_atom_site_label_component_0' _import.get [{'save':label_component 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id label_component_0 save_ save__atom_site.label_component_1 _definition.id '_atom_site.label_component_1' loop_ _alias.definition_id '_atom_site.label_component_1' '_atom_site_label_component_1' _import.get [{'save':label_comp 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id label_component_1 save_ save__atom_site.label_component_2 _definition.id '_atom_site.label_component_2' loop_ _alias.definition_id '_atom_site.label_component_2' '_atom_site_label_component_2' _import.get [{'save':label_comp 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id label_component_2 save_ save__atom_site.label_component_3 _definition.id '_atom_site.label_component_3' loop_ _alias.definition_id '_atom_site.label_component_3' '_atom_site_label_component_3' _import.get [{'save':label_comp 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id label_component_3 save_ save__atom_site.label_component_4 _definition.id '_atom_site.label_component_4' loop_ _alias.definition_id '_atom_site.label_component_4' '_atom_site_label_component_4' _import.get [{'save':label_comp 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id label_component_4 save_ save__atom_site.label_component_5 _definition.id '_atom_site.label_component_5' loop_ _alias.definition_id '_atom_site.label_component_5' '_atom_site_label_component_5' _import.get [{'save':label_comp 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id label_component_5 save_ save__atom_site.label_component_6 _definition.id '_atom_site.label_component_6' loop_ _alias.definition_id '_atom_site.label_component_6' '_atom_site_label_component_6' _import.get [{'save':label_comp 'file':templ_attr.cif}] _name.category_id atom_site _name.object_id label_component_6 save_ save__atom_site.occupancy _definition.id '_atom_site.occupancy' loop_ _alias.definition_id '_atom_site.occupancy' '_atom_site_occupancy' _definition.update 2012-11-20 _description.text ; The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. The value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u. The _enumeration.range of 0.0:1.0 is thus correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). ; _name.category_id atom_site _name.object_id occupancy _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _enumeration.default 1.0 _units.code none save_ save__atom_site.occupancy_su _definition.id '_atom_site.occupancy_su' loop_ _alias.definition_id '_atom_site.occupancy_su' '_atom_site_occupancy_su' '_atom_site.occupancy_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty value for the The fraction of the atom type present at this site. ; _name.category_id atom_site _name.object_id occupancy_su _name.linked_item_id '_atom_site.occupancy' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _enumeration.default 0.0 _units.code none save_ save__atom_site.refinement_flags _definition.id '_atom_site.refinement_flags' loop_ _alias.definition_id '_atom_site.refinement_flags' '_atom_site_refinement_flags' _definition.update 2013-03-08 _description.text ; A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. ; _name.category_id atom_site _name.object_id refinement_flags _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail S 'special position constraint on site' G 'rigid group refinement of site' R 'riding-atom site attached to non-riding atom' D 'distance or angle restraint on site' T 'thermal displacement constraints' U 'Uiso or Uij restraint (rigid bond)' P 'partial occupancy constraint' . 'no refinement constraints' _enumeration.default . save_ save__atom_site.refinement_flags_adp _definition.id '_atom_site.refinement_flags_adp' loop_ _alias.definition_id '_atom_site.refinement_flags_adp' '_atom_site_refinement_flags_adp' _definition.update 2012-11-20 _description.text ; A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site. ; _name.category_id atom_site _name.object_id refinement_flags_adp _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail . 'no constraints on atomic displacement parameters' T 'special-position constraints on atomic displacement parameters' U 'Uiso or Uij restraint (rigid bond)' TU 'both constraints applied' _enumeration.default . save_ save__atom_site.refinement_flags_occupancy _definition.id '_atom_site.refinement_flags_occupancy' loop_ _alias.definition_id '_atom_site.refinement_flags_occupancy' '_atom_site_refinement_flags_occupancy' _definition.update 2012-11-20 _description.text ; A code which indicates the refinement restraints or constraints applied to the occupancy of this site. ; _name.category_id atom_site _name.object_id refinement_flags_occupancy _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail . 'no constraints on atomic displacement parameters' T 'special-position constraints on atomic displacement parameters' U 'Uiso or Uij restraint (rigid bond)' TU 'both constraints applied' _enumeration.default . save_ save__atom_site.refinement_flags_posn _definition.id '_atom_site.refinement_flags_posn' loop_ _alias.definition_id '_atom_site.refinement_flags_posn' '_atom_site_refinement_flags_posn' _definition.update 2012-11-20 _description.text ; A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site. ; _name.category_id atom_site _name.object_id refinement_flags_posn _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail . 'no constraints on positional coordinates' D 'distance or angle restraint on positional coordinates' G 'rigid-group refinement of positional coordinates' R 'riding-atom site attached to non-riding atom' S 'special-position constraint on positional coordinates' DG 'combination of the above constraints' DR 'combination of the above constraints' DS 'combination of the above constraints' GR 'combination of the above constraints' GS 'combination of the above constraints' RS 'combination of the above constraints' DGR 'combination of the above constraints' DGS 'combination of the above constraints' DRS 'combination of the above constraints' GRS 'combination of the above constraints' DGRS 'combination of the above constraints' _enumeration.default . save_ save__atom_site.restraints _definition.id '_atom_site.restraints' loop_ _alias.definition_id '_atom_site.restraints' '_atom_site_restraints' _definition.update 2012-11-20 _description.text ; A description of restraints applied to specific parameters at this site during refinement. See also _atom_site.refinement_flags and _refine_ls.number_restraints. ; _name.category_id atom_site _name.object_id restraints _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'restrained to planar ring' save_ save__atom_site.site_symmetry_multiplicity _definition.id '_atom_site.site_symmetry_multiplicity' loop_ _alias.definition_id '_atom_site.site_symmetry_multiplicity' '_atom_site_site_symmetry_multiplicity' '_atom_site_symmetry_multiplicity' '_atom_site.symmetry_multiplicity' _definition.update 2013-04-28 _description.text ; The number of different sites that are generated by the application of the space-group symmetry to the coordinates given for this site. It is equal to the multiplicity given for this Wyckoff site in International Tables for Cryst. Vol. A (2002). It is equal to the multiplicity of the general position divided by the order of the site symmetry given in _atom_site.site_symmetry_order. ; _name.category_id atom_site _name.object_id site_symmetry_multiplicity _type.purpose Number _type.source Derived _type.container Single _type.contents Index _enumeration.range 1:192 loop_ _method.purpose _method.expression Evaluation ; With a as atom_site mul = 0 xyz = a.fract_xyz Loop s as space_group_symop { sxyz = s.R * xyz + s.T diff = Mod( 99.5 + xyz - sxyz, 1.0) - 0.5 If ( Norm ( diff ) < 0.1 ) mul += 1 } _atom_site.site_symmetry_multiplicity = _space_group.multiplicity / mul ; save_ save__atom_site.site_symmetry_order _definition.id '_atom_site.site_symmetry_order' loop_ _alias.definition_id '_atom_site.site_symmetry_order' '_atom_site_site_symmetry_order' _definition.update 2012-11-20 _description.text ; The number of times application of the crystallographic symmetry to the coordinates for this site generates the same coordinates. That is: multiplicity of the general position ------------------------------------ _atom_site.site_symmetry_multiplicity ; _name.category_id atom_site _name.object_id site_symmetry_order _type.purpose Number _type.source Derived _type.container Single _type.contents Index _enumeration.range 1:48 save_ save__atom_site.tensor_beta _definition.id '_atom_site.tensor_beta' loop_ _alias.definition_id '_atom_site.tensor_beta' _definition.update 2013-04-28 _description.text ; The symmetric anisotropic atomic displacement tensor beta[I,J] appears in a structure factor expression as: t = exp -[ beta11 h h + ............ 2 beta23 k l ] It is related to the adp matrices U(IJ) and B(IJ) as follows: t = exp -2pi**2 ( U11 h h a* a* + ...... 2 U23 k l b* c* ) t = exp - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* ) ; _name.category_id atom_site _name.object_id tensor_beta _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; With a as atom_site label = a.label If (a.adp_type == 'uani') { Loop b as atom_site_aniso { If(label == b.label) { UIJ = b.matrix_U Break } } } Else If (a.adp_type == 'bani') { Loop b as atom_site_aniso { If(label == b.label) { UIJ = b.matrix_B / (8 * Pi**2) Break } } } Else { If (a.adp_type == 'uiso') U = a.U_iso_or_equiv Else U = a.B_iso_or_equiv / (8 * Pi**2) UIJ = U * _cell.convert_Uiso_to_Uij } CUB = _cell.convert_Uij_to_betaij _atom_site.tensor_beta = CUB * UIJ * CUB ; save_ save__atom_site.type_symbol _definition.id '_atom_site.type_symbol' loop_ _alias.definition_id '_atom_site.type_symbol' '_atom_site_type_symbol' _definition.update 2012-11-20 _description.text ; A code to identify the atom specie(s) occupying this site. This code must match a corresponding _atom_type.symbol. The specification of this code is optional if component_0 of the _atom_site.label is used for this purpose. See _atom_type.symbol. ; _name.category_id atom_site _name.object_id type_symbol _name.linked_item_id '_atom_type.symbol' _type.purpose Link _type.source Related _type.container Single _type.contents Code loop_ _description_example.case Cu Cu2+ S O1- loop_ _method.purpose _method.expression Evaluation ; _atom_site.type_symbol = AtomType ( _atom_site.label ) ; save_ save__atom_site.U_equiv_geom_mean _definition.id '_atom_site.U_equiv_geom_mean' loop_ _alias.definition_id '_atom_site.U_equiv_geom_mean' '_atom_site_U_equiv_geom_mean' _definition.update 2012-11-20 _description.text ; Equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U(equiv) = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalised U^ij^ ; _name.category_id atom_site _name.object_id U_equiv_geom_mean _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save__atom_site.U_equiv_geom_mean_su _definition.id '_atom_site.U_equiv_geom_mean_su' loop_ _alias.definition_id '_atom_site.U_equiv_geom_mean_su' '_atom_site_U_equiv_geom_mean_su' '_atom_site.U_equiv_geom_mean_esd' _definition.update 2012-11-20 _description.text ; Standard uncertainty values (esds) of the U(equiv). ; _name.category_id atom_site _name.object_id U_equiv_geom_mean_su _name.linked_item_id '_atom_site.U_equiv_geom_mean' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save__atom_site.U_iso_or_equiv _definition.id '_atom_site.U_iso_or_equiv' loop_ _alias.definition_id '_atom_site.U_iso_or_equiv' '_atom_site_U_iso_or_equiv' _definition.update 2012-11-20 _description.text ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated from anisotropic atomic displacement parameters. U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~ a~j~)] a = the real-space cell lengths a* = the reciprocal-space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. ; _name.category_id atom_site _name.object_id U_iso_or_equiv _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save__atom_site.U_iso_or_equiv_su _definition.id '_atom_site.U_iso_or_equiv_su' loop_ _alias.definition_id '_atom_site.U_iso_or_equiv_su' '_atom_site_U_iso_or_equiv_su' '_atom_site.U_iso_or_equiv_esd' _definition.update 2012-11-20 _description.text ; Standard uncertainty values (esds) of the U(iso) or U(equiv). ; _name.category_id atom_site _name.object_id U_iso_or_equiv_su _name.linked_item_id '_atom_site.U_iso_or_equiv' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save__atom_site.Wyckoff_symbol _definition.id '_atom_site.Wyckoff_symbol' loop_ _alias.definition_id '_atom_site.Wyckoff_symbol' '_atom_site_Wyckoff_symbol' _definition.update 2012-11-20 _description.text ; The Wyckoff symbol (letter) as listed in the space-group section of International Tables for Crystallography, Vol. A (1987). ; _name.category_id atom_site _name.object_id Wyckoff_symbol _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_ATOM_SITE_ANISO _definition.id ATOM_SITE_ANISO _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to describe the anisotropic thermal parameters of the atomic sites in a crystal structure. ; _name.category_id ATOM_SITE _name.object_id ATOM_SITE_ANISO loop_ _category_key.name '_atom_site_aniso.label' save_ save__atom_site_aniso.B_11 _definition.id '_atom_site_aniso.B_11' loop_ _alias.definition_id '_atom_site_aniso.B_11' '_atom_site_aniso_B_11' '_atom_site.aniso_B[1][1]' '_atom_site_anisotrop.B[1][1]' _import.get [{'save':aniso_BIJ 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id B_11 save_ save__atom_site_aniso.B_11_su _definition.id '_atom_site_aniso.B_11_su' loop_ _alias.definition_id '_atom_site_aniso.B_11_su' '_atom_site_aniso_B_11_su' '_atom_site.aniso_B[1][1]_esd' '_atom_site_anisotrop.B[1][1]_esd' _import.get [{'save':aniso_BIJ_su 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id B_11_su _name.linked_item_id '_atom_site_aniso.B_11' save_ save__atom_site_aniso.B_12 _definition.id '_atom_site_aniso.B_12' loop_ _alias.definition_id '_atom_site_aniso.B_12' '_atom_site_aniso_B_12' '_atom_site.aniso_B[1][2]' '_atom_site_anisotrop.B[1][2]' _import.get [{'save':aniso_BIJ 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id B_12 save_ save__atom_site_aniso.B_12_su _definition.id '_atom_site_aniso.B_12_su' loop_ _alias.definition_id '_atom_site_aniso.B_12_su' '_atom_site_aniso_B_12_su' '_atom_site.aniso_B[1][2]_esd' '_atom_site_anisotrop.B[1][2]_esd' _import.get [{'save':aniso_BIJ_su 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id B_12_su _name.linked_item_id '_atom_site_aniso.B_12' save_ save__atom_site_aniso.B_13 _definition.id '_atom_site_aniso.B_13' loop_ _alias.definition_id '_atom_site_aniso.B_13' '_atom_site_aniso_B_13' '_atom_site.aniso_B[1][3]' '_atom_site_anisotrop.B[1][3]' _import.get [{'save':aniso_BIJ 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id B_13 save_ save__atom_site_aniso.B_13_su _definition.id '_atom_site_aniso.B_13_su' loop_ _alias.definition_id '_atom_site_aniso.B_13_su' '_atom_site_aniso_B_13_su' '_atom_site.aniso_B[1][3]_esd' '_atom_site_anisotrop.B[1][3]_esd' _import.get [{'save':aniso_BIJ_su 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id B_13_su _name.linked_item_id '_atom_site_aniso.B_13' save_ save__atom_site_aniso.B_22 _definition.id '_atom_site_aniso.B_22' loop_ _alias.definition_id '_atom_site_aniso.B_22' '_atom_site_aniso_B_22' '_atom_site.aniso_B[2][2]' '_atom_site_anisotrop.B[2][2]' _import.get [{'save':aniso_BIJ 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id B_22 save_ save__atom_site_aniso.B_22_su _definition.id '_atom_site_aniso.B_22_su' loop_ _alias.definition_id '_atom_site_aniso.B_22_su' '_atom_site_aniso_B_22_su' '_atom_site.aniso_B[2][2]_esd' '_atom_site_anisotrop.B[2][2]_esd' _import.get [{'save':aniso_BIJ_su 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id B_22_su _name.linked_item_id '_atom_site_aniso.B_22' save_ save__atom_site_aniso.B_23 _definition.id '_atom_site_aniso.B_23' loop_ _alias.definition_id '_atom_site_aniso.B_23' '_atom_site_aniso_B_23' '_atom_site.aniso_B[2][3]' '_atom_site_anisotrop.B[2][3]' _import.get [{'save':aniso_BIJ 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id B_23 save_ save__atom_site_aniso.B_23_su _definition.id '_atom_site_aniso.B_23_su' loop_ _alias.definition_id '_atom_site_aniso.B_23_su' '_atom_site_aniso_B_23_su' '_atom_site.aniso_B[2][3]_esd' '_atom_site_anisotrop.B[2][3]_esd' _import.get [{'save':aniso_BIJ_su 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id B_23_su _name.linked_item_id '_atom_site_aniso.B_23' save_ save__atom_site_aniso.B_33 _definition.id '_atom_site_aniso.B_33' loop_ _alias.definition_id '_atom_site_aniso.B_33' '_atom_site_aniso_B_33' '_atom_site.aniso_B[3][3]' '_atom_site_anisotrop.B[3][3]' _import.get [{'save':aniso_BIJ 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id B_33 save_ save__atom_site_aniso.B_33_su _definition.id '_atom_site_aniso.B_33_su' loop_ _alias.definition_id '_atom_site_aniso.B_33_su' '_atom_site_aniso_B_33_su' '_atom_site.aniso_B[3][3]_esd' '_atom_site_anisotrop.B[3][3]_esd' _import.get [{'save':aniso_BIJ_su 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id B_33_su _name.linked_item_id '_atom_site_aniso.B_33' save_ save__atom_site_aniso.label _definition.id '_atom_site_aniso.label' loop_ _alias.definition_id '_atom_site_aniso.label' '_atom_site_aniso_label' '_atom_site_anisotrop.id' _definition.update 2013-01-23 _description.text ; Anisotropic atomic displacement parameters are usually looped in a separate list. If this is the case, this code must match the _atom_site_label of the associated atom in the atom coordinate list and conform with the same rules described in _atom_site.label. ; _name.category_id atom_site_aniso _name.object_id label _name.linked_item_id '_atom_site.label' _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__atom_site_aniso.matrix_B _definition.id '_atom_site_aniso.matrix_B' loop_ _alias.definition_id '_atom_site_aniso.matrix_B' _definition.update 2012-11-20 _description.text ; The symmetric anisotropic atomic displacement matrix B. ; _name.category_id atom_site_aniso _name.object_id matrix_B _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; With a as atom_site_aniso a.matrix_B = [[ a.B_11, a.B_12, a.B_13 ], [ a.B_12, a.B_22, a.B_23 ], [ a.B_13, a.B_23, a.B_33 ]] ; save_ save__atom_site_aniso.matrix_U _definition.id '_atom_site_aniso.matrix_U' loop_ _alias.definition_id '_atom_site_aniso.matrix_U' _definition.update 2012-11-20 _description.text ; The symmetric anisotropic atomic displacement matrix U. ; _name.category_id atom_site_aniso _name.object_id matrix_U _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; With a as atom_site_aniso a.matrix_U = [[ a.U_11, a.U_12, a.U_13 ], [ a.U_12, a.U_22, a.U_23 ], [ a.U_13, a.U_23, a.U_33 ]] ; save_ save__atom_site_aniso.ratio _definition.id '_atom_site_aniso.ratio' loop_ _alias.definition_id '_atom_site_aniso.ratio' '_atom_site_aniso_ratio' '_atom_site_anisotrop.ratio' '_atom_site.aniso_ratio' _definition.update 2012-11-20 _description.text ; Ratio of the maximum to minimum eigenvalues of the atomic displacement (thermal) ellipsoids. ; _name.category_id atom_site_aniso _name.object_id ratio _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 1.0: _units.code none save_ save__atom_site_aniso.type_symbol _definition.id '_atom_site_aniso.type_symbol' loop_ _alias.definition_id '_atom_site_aniso.type_symbol' '_atom_site_aniso_type_symbol' '_atom_site_anisotrop.type_symbol' _definition.update 2012-11-20 _description.text ; This _atom_type.symbol code links the anisotropic atom parameters to the atom type data associated with this site and must match one of the _atom_type.symbol codes in this list. ; _name.category_id atom_site_aniso _name.object_id type_symbol _name.linked_item_id '_atom_type.symbol' _type.purpose Link _type.source Related _type.container Single _type.contents Code loop_ _method.purpose _method.expression Evaluation ; _atom_site_aniso.type_symbol = AtomType ( _atom_site_aniso.label ) ; save_ save__atom_site_aniso.U_11 _definition.id '_atom_site_aniso.U_11' loop_ _alias.definition_id '_atom_site_aniso.U_11' '_atom_site_aniso_U_11' '_atom_site.aniso_U[1][1]' '_atom_site_anisotrop.U[1][1]' _import.get [{'save':aniso_UIJ 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id U_11 save_ save__atom_site_aniso.U_11_su _definition.id '_atom_site_aniso.U_11_su' loop_ _alias.definition_id '_atom_site_aniso.U_11_su' '_atom_site_aniso_U_11_su' '_atom_site.aniso_U[1][1]_esd' '_atom_site_anisotrop.U[1][1]_esd' _import.get [{'save':aniso_UIJ_su 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id U_11_su _name.linked_item_id '_atom_site_aniso.U_11' save_ save__atom_site_aniso.U_12 _definition.id '_atom_site_aniso.U_12' loop_ _alias.definition_id '_atom_site_aniso.U_12' '_atom_site_aniso_U_12' '_atom_site.aniso_U[1][2]' '_atom_site_anisotrop.U[1][2]' _import.get [{'save':aniso_UIJ 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id U_12 save_ save__atom_site_aniso.U_12_su _definition.id '_atom_site_aniso.U_12_su' loop_ _alias.definition_id '_atom_site_aniso.U_12_su' '_atom_site_aniso_U_12_su' '_atom_site.aniso_U[1][2]_esd' '_atom_site_anisotrop.U[1][2]_esd' _import.get [{'save':aniso_UIJ_su 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id U_12_su _name.linked_item_id '_atom_site_aniso.U_12' save_ save__atom_site_aniso.U_13 _definition.id '_atom_site_aniso.U_13' loop_ _alias.definition_id '_atom_site_aniso.U_13' '_atom_site_aniso_U_13' '_atom_site.aniso_U[1][3]' '_atom_site_anisotrop.U[1][3]' _import.get [{'save':aniso_UIJ 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id U_13 save_ save__atom_site_aniso.U_13_su _definition.id '_atom_site_aniso.U_13_su' loop_ _alias.definition_id '_atom_site_aniso.U_13_su' '_atom_site_aniso_U_13_su' '_atom_site.aniso_U[1][3]_esd' '_atom_site_anisotrop.U[1][3]_esd' _import.get [{'save':aniso_UIJ_su 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id U_13_su _name.linked_item_id '_atom_site_aniso.U_13' save_ save__atom_site_aniso.U_22 _definition.id '_atom_site_aniso.U_22' loop_ _alias.definition_id '_atom_site_aniso.U_22' '_atom_site_aniso_U_22' '_atom_site.aniso_U[2][2]' '_atom_site_anisotrop.U[2][2]' _import.get [{'save':aniso_UIJ 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id U_22 save_ save__atom_site_aniso.U_22_su _definition.id '_atom_site_aniso.U_22_su' loop_ _alias.definition_id '_atom_site_aniso.U_22_su' '_atom_site_aniso_U_22_su' '_atom_site.aniso_U[2][2]_esd' '_atom_site_anisotrop.U[2][2]_esd' _import.get [{'save':aniso_UIJ_su 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id U_22_su _name.linked_item_id '_atom_site_aniso.U_22' save_ save__atom_site_aniso.U_23 _definition.id '_atom_site_aniso.U_23' loop_ _alias.definition_id '_atom_site_aniso.U_23' '_atom_site_aniso_U_23' '_atom_site.aniso_U[2][3]' '_atom_site_anisotrop.U[2][3]' _import.get [{'save':aniso_UIJ 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id U_23 save_ save__atom_site_aniso.U_23_su _definition.id '_atom_site_aniso.U_23_su' loop_ _alias.definition_id '_atom_site_aniso.U_23_su' '_atom_site_aniso_U_23_su' '_atom_site.aniso_U[2][3]_esd' '_atom_site_anisotrop.U[2][3]_esd' _import.get [{'save':aniso_UIJ_su 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id U_23_su _name.linked_item_id '_atom_site_aniso.U_23' save_ save__atom_site_aniso.U_33 _definition.id '_atom_site_aniso.U_33' loop_ _alias.definition_id '_atom_site_aniso.U_33' '_atom_site_aniso_U_33' '_atom_site.aniso_U[3][3]' '_atom_site_anisotrop.U[3][3]' _import.get [{'save':aniso_UIJ 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id U_33 save_ save__atom_site_aniso.U_33_su _definition.id '_atom_site_aniso.U_33_su' loop_ _alias.definition_id '_atom_site_aniso.U_33_su' '_atom_site_aniso_U_33_su' '_atom_site.aniso_U[3][3]_esd' '_atom_site_anisotrop.U[3][3]_esd' _import.get [{'save':aniso_UIJ_su 'file':templ_attr.cif}] _name.category_id atom_site_aniso _name.object_id U_33_su _name.linked_item_id '_atom_site_aniso.U_33' save_ save_ATOM_SITES _definition.id ATOM_SITES _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items used to describe information which applies to all atom sites in a crystal structure. ; _name.category_id ATOM _name.object_id ATOM_SITES save_ save__atom_sites.solution_hydrogens _definition.id '_atom_sites.solution_hydrogens' loop_ _alias.definition_id '_atom_sites.solution_hydrogens' '_atom_sites_solution_hydrogens' _definition.update 2012-11-20 _description.text ; Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. and Us\'on, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers. ; _name.category_id atom_sites _name.object_id solution_hydrogens _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail difmap 'difference Fourier map' vecmap 'real-space vector search' heavy 'heavy-atom method' direct 'structure-invariant direct methods' geom 'inferred from neighbouring sites' disper 'anomalous-dispersion techniques' isomor 'isomorphous structure methods' notdet 'coordinates were not determined' dual 'dual-space method (Sheldrick et al., 2001)' iterative ;iterative e.g. charge flipping [Oszl\'anyi, G. and S\"uto, A. (2004). Acta Cryst. A60, 134-141] ; other 'a method not included elsewhere in this list' _enumeration.default difmap save_ save__atom_sites.solution_primary _definition.id '_atom_sites.solution_primary' loop_ _alias.definition_id '_atom_sites.solution_primary' '_atom_sites_solution_primary' _definition.update 2012-11-20 _description.text ; Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. and Us\'on, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers. ; _name.category_id atom_sites _name.object_id solution_primary _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail difmap 'difference Fourier map' vecmap 'real-space vector search' heavy 'heavy-atom method' direct 'structure-invariant direct methods' geom 'inferred from neighbouring sites' disper 'anomalous-dispersion techniques' isomor 'isomorphous structure methods' notdet 'coordinates were not determined' dual 'dual-space method (Sheldrick et al., 2001)' iterative ;iterative e.g. charge flipping [Oszl\'anyi, G. and S\"uto, A. (2004). Acta Cryst. A60, 134-141] ; other 'a method not included elsewhere in this list' _enumeration.default direct save_ save__atom_sites.solution_secondary _definition.id '_atom_sites.solution_secondary' loop_ _alias.definition_id '_atom_sites.solution_secondary' '_atom_sites_solution_secondary' _definition.update 2012-11-20 _description.text ; Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. and Us\'on, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers. ; _name.category_id atom_sites _name.object_id solution_secondary _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail difmap 'difference Fourier map' vecmap 'real-space vector search' heavy 'heavy-atom method' direct 'structure-invariant direct methods' geom 'inferred from neighbouring sites' disper 'anomalous-dispersion techniques' isomor 'isomorphous structure methods' notdet 'coordinates were not determined' dual 'dual-space method (Sheldrick et al., 2001)' iterative ;iterative e.g. charge flipping [Oszl\'anyi, G. and S\"uto, A. (2004). Acta Cryst. A60, 134-141] ; other 'a method not included elsewhere in this list' _enumeration.default difmap save_ save__atom_sites.special_details _definition.id '_atom_sites.special_details' loop_ _alias.definition_id '_atom_sites.special_details' '_atom_sites_special_details' _definition.update 2012-11-20 _description.text ; Information about atomic coordinates not coded elsewhere in the CIF. ; _name.category_id atom_sites _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_ATOM_SITES_CARTN_TRANSFORM _definition.id ATOM_SITES_CARTN_TRANSFORM _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items used to describe the matrix elements used to transform Cartesion coordinates into fractional coordinates of all atom sites in a crystal structure. ; _name.category_id ATOM_SITES _name.object_id ATOM_SITES_CARTN_TRANSFORM save_ save__atom_sites_Cartn_transform.axes _definition.id '_atom_sites_Cartn_transform.axes' loop_ _alias.definition_id '_atom_sites_Cartn_transform.axes' '_atom_sites_Cartn_transform_axes' '_atom_sites.Cartn_transform_axes' _definition.update 2012-12-11 _description.text ; Description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites_Cartn_transform.matrix. ; _name.category_id atom_sites_Cartn_transform _name.object_id axes _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'a parallel to x; b in the plane of y & z' save_ save__atom_sites_Cartn_transform.mat_11 _definition.id '_atom_sites_Cartn_transform.mat_11' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_11' '_atom_sites_Cartn_tran_matrix_11' '_atom_sites.Cartn_transf_matrix[1][1]' _import.get [{'save':Cartn_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_11 loop_ _method.purpose _method.expression Evaluation ; With c as cell _atom_sites_Cartn_transform.mat_11 = c.length_a*Sind(c.angle_beta)*Sind(c.reciprocal_angle_gamma) ; save_ save__atom_sites_Cartn_transform.mat_12 _definition.id '_atom_sites_Cartn_transform.mat_12' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_12' '_atom_sites_Cartn_tran_matrix_12' '_atom_sites.Cartn_transf_matrix[1][2]' _import.get [{'save':Cartn_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_12 loop_ _method.purpose _method.expression Evaluation ; _atom_sites_Cartn_transform.mat_12 = 0. ; save_ save__atom_sites_Cartn_transform.mat_13 _definition.id '_atom_sites_Cartn_transform.mat_13' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_13' '_atom_sites_Cartn_tran_matrix_13' '_atom_sites.Cartn_transf_matrix[1][3]' _import.get [{'save':Cartn_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_13 loop_ _method.purpose _method.expression Evaluation ; _atom_sites_Cartn_transform.mat_13 = 0. ; save_ save__atom_sites_Cartn_transform.mat_21 _definition.id '_atom_sites_Cartn_transform.mat_21' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_21' '_atom_sites_Cartn_tran_matrix_21' '_atom_sites.Cartn_transf_matrix[2][1]' _import.get [{'save':Cartn_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_21 loop_ _method.purpose _method.expression Evaluation ; with c as cell _atom_sites_Cartn_transform.mat_21 = -c.length_a*Sind(c.angle_beta)*Cosd(c.reciprocal_angle_gamma) ; save_ save__atom_sites_Cartn_transform.mat_22 _definition.id '_atom_sites_Cartn_transform.mat_22' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_22' '_atom_sites_Cartn_tran_matrix_22' '_atom_sites.Cartn_transf_matrix[2][2]' _import.get [{'save':Cartn_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_22 loop_ _method.purpose _method.expression Evaluation ; With c as cell _atom_sites_Cartn_transform.mat_22 = c.length_b * Sind(c.angle_alpha) ; save_ save__atom_sites_Cartn_transform.mat_23 _definition.id '_atom_sites_Cartn_transform.mat_23' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_23' '_atom_sites_Cartn_tran_matrix_23' '_atom_sites.Cartn_transf_matrix[2][3]' _import.get [{'save':Cartn_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_23 loop_ _method.purpose _method.expression Evaluation ; _atom_sites_Cartn_transform.mat_23 = 0. ; save_ save__atom_sites_Cartn_transform.mat_31 _definition.id '_atom_sites_Cartn_transform.mat_31' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_31' '_atom_sites_Cartn_tran_matrix_31' '_atom_sites.Cartn_transf_matrix[3][1]' _import.get [{'save':Cartn_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_31 loop_ _method.purpose _method.expression Evaluation ; With c as cell _atom_sites_Cartn_transform.mat_31 = c.length_a * Cosd(c.angle_beta) ; save_ save__atom_sites_Cartn_transform.mat_32 _definition.id '_atom_sites_Cartn_transform.mat_32' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_32' '_atom_sites_Cartn_tran_matrix_32' '_atom_sites.Cartn_transf_matrix[3][2]' _import.get [{'save':Cartn_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_32 loop_ _method.purpose _method.expression Evaluation ; With c as cell _atom_sites_Cartn_transform.mat_32 = c.length_b * Cosd(c.angle_alpha) ; save_ save__atom_sites_Cartn_transform.mat_33 _definition.id '_atom_sites_Cartn_transform.mat_33' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_33' '_atom_sites_Cartn_tran_matrix_33' '_atom_sites.Cartn_transf_matrix[3][3]' _import.get [{'save':Cartn_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_33 loop_ _method.purpose _method.expression Evaluation ; _atom_sites_Cartn_transform.mat_33 = _cell.length_c ; save_ save__atom_sites_Cartn_transform.matrix _definition.id '_atom_sites_Cartn_transform.matrix' loop_ _alias.definition_id '_atom_sites_Cartn_transform.matrix' _definition.update 2012-12-11 _description.text ; Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3 x 1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| * ( y ) fractional + v| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ. ; _name.category_id atom_sites_Cartn_transform _name.object_id matrix _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; With a as atom_sites_Cartn_transform _atom_sites_Cartn_transform.matrix = [[a.mat_11, a.mat_12, a.mat_13], [a.mat_21, a.mat_22, a.mat_23], [a.mat_31, a.mat_32, a.mat_33]] ; save_ save__atom_sites_Cartn_transform.vec_1 _definition.id '_atom_sites_Cartn_transform.vec_1' loop_ _alias.definition_id '_atom_sites_Cartn_transform.vec_1' '_atom_sites_Cartn_tran_vector_1' '_atom_sites.Cartn_transf_vector[1]' _import.get [{'save':Cartn_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_Cartn_transform _name.object_id vec_1 save_ save__atom_sites_Cartn_transform.vec_2 _definition.id '_atom_sites_Cartn_transform.vec_2' loop_ _alias.definition_id '_atom_sites_Cartn_transform.vec_2' '_atom_sites_Cartn_tran_vector_2' '_atom_sites.Cartn_transf_vector[2]' _import.get [{'save':Cartn_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_Cartn_transform _name.object_id vec_2 save_ save__atom_sites_Cartn_transform.vec_3 _definition.id '_atom_sites_Cartn_transform.vec_3' loop_ _alias.definition_id '_atom_sites_Cartn_transform.vec_3' '_atom_sites_Cartn_tran_vector_3' '_atom_sites.Cartn_transf_vector[3]' _import.get [{'save':Cartn_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_Cartn_transform _name.object_id vec_3 save_ save__atom_sites_Cartn_transform.vector _definition.id '_atom_sites_Cartn_transform.vector' loop_ _alias.definition_id '_atom_sites_Cartn_transform.vector' _definition.update 2012-11-20 _description.text ; The 3x1 translation is used with _atom_sites_Cartn_transform.matrix used to transform fractional coordinates to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. ; _name.category_id atom_sites_Cartn_transform _name.object_id vector _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With t as atom_sites_Cartn_transform _atom_sites_Cartn_transform.vector = [ t.vec_1, t.vec_2, t.vec_3 ] ; save_ save_ATOM_SITES_FRACT_TRANSFORM _definition.id ATOM_SITES_FRACT_TRANSFORM _definition.scope Category _definition.class Set _definition.update 2012-12-11 _description.text ; The CATEGORY of data items used to describe the matrix elements used to transform Cartesion coordinates into fractional coordinates of all atom sites in a crystal structure. ; _name.category_id ATOM_SITES _name.object_id ATOM_SITES_FRACT_TRANSFORM save_ save__atom_sites_fract_transform.axes _definition.id '_atom_sites_fract_transform.axes' loop_ _alias.definition_id '_atom_sites_fract_transform.axes' '_atom_sites_fract_transform_axes' '_atom_sites.fract_transform_axes' _definition.update 2012-12-11 _description.text ; Description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites_fract_transform.matrix. ; _name.category_id atom_sites_fract_transform _name.object_id axes _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'a parallel to x; b in the plane of y & z' save_ save__atom_sites_fract_transform.mat_11 _definition.id '_atom_sites_fract_transform.mat_11' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_11' '_atom_sites_fract_tran_matrix_11' '_atom_sites.fract_transf_matrix[1][1]' _import.get [{'save':fract_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_fract_transform _name.object_id mat_11 save_ save__atom_sites_fract_transform.mat_12 _definition.id '_atom_sites_fract_transform.mat_12' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_12' '_atom_sites_fract_tran_matrix_12' '_atom_sites.fract_transf_matrix[1][2]' _import.get [{'save':fract_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_fract_transform _name.object_id mat_12 save_ save__atom_sites_fract_transform.mat_13 _definition.id '_atom_sites_fract_transform.mat_13' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_13' '_atom_sites_fract_tran_matrix_13' '_atom_sites.fract_transf_matrix[1][3]' _import.get [{'save':fract_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_fract_transform _name.object_id mat_13 save_ save__atom_sites_fract_transform.mat_21 _definition.id '_atom_sites_fract_transform.mat_21' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_21' '_atom_sites_fract_tran_matrix_21' '_atom_sites.fract_transf_matrix[2][1]' _import.get [{'save':fract_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_fract_transform _name.object_id mat_21 save_ save__atom_sites_fract_transform.mat_22 _definition.id '_atom_sites_fract_transform.mat_22' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_22' '_atom_sites_fract_tran_matrix_22' '_atom_sites.fract_transf_matrix[2][2]' _import.get [{'save':fract_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_fract_transform _name.object_id mat_22 save_ save__atom_sites_fract_transform.mat_23 _definition.id '_atom_sites_fract_transform.mat_23' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_23' '_atom_sites_fract_tran_matrix_23' '_atom_sites.fract_transf_matrix[2][3]' _import.get [{'save':fract_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_fract_transform _name.object_id mat_23 save_ save__atom_sites_fract_transform.mat_31 _definition.id '_atom_sites_fract_transform.mat_31' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_31' '_atom_sites_fract_tran_matrix_31' '_atom_sites.fract_transf_matrix[3][1]' _import.get [{'save':fract_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_fract_transform _name.object_id mat_31 save_ save__atom_sites_fract_transform.mat_32 _definition.id '_atom_sites_fract_transform.mat_32' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_32' '_atom_sites_fract_tran_matrix_32' '_atom_sites.fract_transf_matrix[3][2]' _import.get [{'save':fract_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_fract_transform _name.object_id mat_32 save_ save__atom_sites_fract_transform.mat_33 _definition.id '_atom_sites_fract_transform.mat_33' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_33' '_atom_sites_fract_tran_matrix_33' '_atom_sites.fract_transf_matrix[3][3]' _import.get [{'save':fract_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_fract_transform _name.object_id mat_33 save_ save__atom_sites_fract_transform.matrix _definition.id '_atom_sites_fract_transform.matrix' loop_ _alias.definition_id '_atom_sites_fract_transform.matrix' _definition.update 2012-12-11 _description.text ; Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3 x 1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat |21 22 23| * ( y ) Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ. ; _name.category_id atom_sites_fract_transform _name.object_id matrix _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3 3] loop_ _method.purpose _method.expression Evaluation ; With a as atom_sites_fract_transform _atom_sites_fract_transform.matrix = [[a.mat_11, a.mat_12, a.mat_13], [a.mat_21, a.mat_22, a.mat_23], [a.mat_31, a.mat_32, a.mat_33]] ; save_ save__atom_sites_fract_transform.vec_1 _definition.id '_atom_sites_fract_transform.vec_1' loop_ _alias.definition_id '_atom_sites_fract_transform.vec_1' '_atom_sites_fract_tran_vector_1' '_atom_sites.fract_transf_vector[1]' _import.get [{'save':fract_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_fract_transform _name.object_id vec_1 save_ save__atom_sites_fract_transform.vec_2 _definition.id '_atom_sites_fract_transform.vec_2' loop_ _alias.definition_id '_atom_sites_fract_transform.vec_2' '_atom_sites_fract_tran_vector_2' '_atom_sites.fract_transf_vector[2]' _import.get [{'save':fract_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_fract_transform _name.object_id vec_2 save_ save__atom_sites_fract_transform.vec_3 _definition.id '_atom_sites_fract_transform.vec_3' loop_ _alias.definition_id '_atom_sites_fract_transform.vec_3' '_atom_sites_fract_tran_vector_3' '_atom_sites.fract_transf_vector[3]' _import.get [{'save':fract_matrix 'file':templ_attr.cif}] _name.category_id atom_sites_fract_transform _name.object_id vec_3 save_ save__atom_sites_fract_transform.vector _definition.id '_atom_sites_fract_transform.vector' loop_ _alias.definition_id '_atom_sites_fract_transform.vector' _definition.update 2012-11-20 _description.text ; The 3x1 translation is used with _atom_sites_fract_transform.matrix used to transform Cartesian coordinates to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. ; _name.category_id atom_sites_fract_transform _name.object_id vector _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With t as atom_sites_fract_transform _atom_sites_fract_transform.vector = [ t.vec_1, t.vec_2, t.vec_3 ] ; save_ save_ATOM_TYPE _definition.id ATOM_TYPE _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to describe atomic type information used in crystallographic structure studies. ; _name.category_id ATOM _name.object_id ATOM_TYPE loop_ _method.purpose _method.expression Evaluation ; typelist = List() Loop a as atom_site { type = AtomType ( a.label ) If( type not in typelist ) typelist ++= type } For type in typelist { atom_type(.symbol = type, .number_in_cell = '?' ) } ; loop_ _category_key.name '_atom_type.symbol' save_ save__atom_type.analytical_mass_percent _definition.id '_atom_type.analytical_mass_percent' loop_ _alias.definition_id '_atom_type.analytical_mass_percent' '_atom_type_analytical_mass_%' '_atom_type.analytical_mass_%' _definition.update 2013-04-11 _description.text ; Mass percentage of this atom type derived from chemical analysis. ; _name.category_id atom_type _name.object_id analytical_mass_percent _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:100. _units.code none save_ save__atom_type.atomic_mass _definition.id '_atom_type.atomic_mass' loop_ _alias.definition_id '_atom_type.atomic_mass' _definition.update 2012-11-20 _description.text ; Mass of this atom type. ; _name.category_id atom_type _name.object_id atomic_mass _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _import.get [{'save':atomic_mass 'file':templ_enum.cif}] _enumeration.def_index_id '_atom_type.symbol' _units.code dalton save_ save__atom_type.atomic_number _definition.id '_atom_type.atomic_number' loop_ _alias.definition_id '_atom_type.atomic_number' _definition.update 2012-11-20 _description.text ; Atomic number of this atom type. ; _name.category_id atom_type _name.object_id atomic_number _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _import.get [{'save':atomic_number 'file':templ_enum.cif}] _enumeration.def_index_id '_atom_type.symbol' save_ save__atom_type.description _definition.id '_atom_type.description' loop_ _alias.definition_id '_atom_type.description' '_atom_type_description' _definition.update 2012-11-20 _description.text ; A description of the atom(s) designated by this atom type. In most cases this will be the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species. ; _name.category_id atom_type _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case deuterium 0.34Fe+0.66Ni save_ save__atom_type.display_colour _definition.id '_atom_type.display_colour' loop_ _alias.definition_id '_atom_type.display_colour' _definition.update 2012-11-20 _description.text ; The display colour assigned to this atom type. Note that the possible colours are enumerated in the display_colour list category of items. ; _name.category_id atom_type _name.object_id display_colour _type.purpose State _type.source Assigned _type.container Single _type.contents Code _import.get [{'save':colour_rgb 'file':templ_enum.cif} {'save':colour_hue 'file':templ_enum.cif}] _enumeration.def_index_id '_atom_type.symbol' save_ save__atom_type.electron_count _definition.id '_atom_type.electron_count' loop_ _alias.definition_id '_atom_type.electron_count' _definition.update 2012-11-20 _description.text ; Number of electrons in this atom type. ; _name.category_id atom_type _name.object_id electron_count _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _import.get [{'save':electron_count 'file':templ_enum.cif}] _enumeration.def_index_id '_atom_type.symbol' _enumeration.range 1: save_ save__atom_type.element_symbol _definition.id '_atom_type.element_symbol' loop_ _alias.definition_id '_atom_type.element_symbol' _definition.update 2012-11-20 _description.text ; Element symbol for of this atom type. The default value is extracted from the ion-to-element enumeration_default list using the index value of atom_type.symbol. ; _name.category_id atom_type _name.object_id element_symbol _type.purpose State _type.source Assigned _type.container Single _type.contents Code _import.get [{'save':element_symbol 'file':templ_enum.cif} {'save':ion_to_element 'file':templ_enum.cif}] _enumeration.def_index_id '_atom_type.symbol' save_ save__atom_type.key _definition.id '_atom_type.key' loop_ _alias.definition_id '_atom_type.key' _definition.update 2012-11-20 _description.text ; Value is a unique key to a set of ATOM_TYPE items in a looped list. ; _name.category_id atom_type _name.object_id key _type.purpose Key _type.source Related _type.container Single _type.contents Code loop_ _method.purpose _method.expression Evaluation ' _atom_type.key = _atom_type.symbol' save_ save__atom_type.number_in_cell _definition.id '_atom_type.number_in_cell' loop_ _alias.definition_id '_atom_type.number_in_cell' '_atom_type_number_in_cell' _definition.update 2013-01-28 _description.text ; Total number of atoms of this atom type in the unit cell. ; _name.category_id atom_type _name.object_id number_in_cell _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0: _units.code none loop_ _method.purpose _method.expression Evaluation ; With t as atom_type cnt = 0. Loop a as atom_site { if ( a.type_symbol == t.symbol ) { cnt += a.occupancy * a.site_symmetry_multiplicity } } _atom_type.number_in_cell = cnt ; save_ save__atom_type.oxidation_number _definition.id '_atom_type.oxidation_number' loop_ _alias.definition_id '_atom_type.oxidation_number' '_atom_type_oxidation_number' _definition.update 2012-11-20 _description.text ; Formal oxidation state of this atom type in the structure. ; _name.category_id atom_type _name.object_id oxidation_number _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range -8:8 _enumeration.default 0 save_ save__atom_type.radius_bond _definition.id '_atom_type.radius_bond' loop_ _alias.definition_id '_atom_type.radius_bond' '_atom_type_radius_bond' _definition.update 2012-11-20 _description.text ; The effective intra-molecular bonding radius of this atom type. ; _name.category_id atom_type _name.object_id radius_bond _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _import.get [{'save':radius_bond 'file':templ_enum.cif}] _enumeration.def_index_id '_atom_type.symbol' _enumeration.range 0.0:5.0 _units.code angstroms save_ save__atom_type.radius_contact _definition.id '_atom_type.radius_contact' loop_ _alias.definition_id '_atom_type.radius_contact' '_atom_type_radius_contact' _definition.update 2012-11-20 _description.text ; The effective inter-molecular bonding radius of this atom type. ; _name.category_id atom_type _name.object_id radius_contact _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0:5.0 _units.code angstroms loop_ _method.purpose _method.expression Evaluation ; _atom_type.radius_contact = _atom_type.radius_bond + 1.25 ; save_ save__atom_type.symbol _definition.id '_atom_type.symbol' loop_ _alias.definition_id '_atom_type.symbol' '_atom_type_symbol' _definition.update 2012-12-21 _description.text ; The identity of the atom specie(s) representing this atom type. Normally this code is the element symbol followed by the charge if there is one. The symbol may be composed of any character except an underline or a blank, with the proviso that digits designate an oxidation state and must be followed by a + or - character. ; _name.category_id atom_type _name.object_id symbol _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case Mg Cu2+ dummy FeNi save_ save_ATOM_TYPE_SCAT _definition.id ATOM_TYPE_SCAT _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to describe atomic scattering information used in crystallographic structure studies. ; _name.category_id ATOM_TYPE _name.object_id ATOM_TYPE_SCAT loop_ _category_key.name '_atom_type_scat.symbol' save_ save__atom_type_scat.Cromer_Mann_a1 _definition.id '_atom_type_scat.Cromer_Mann_a1' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_a1' '_atom_type_scat_Cromer_Mann_a1' '_atom_type.scat_Cromer_Mann_a1' _import.get [{'save':Cromer_Mann_coeff 'file':templ_attr.cif} {'save':Cromer_Mann_a1 'file':templ_enum.cif}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_a1 save_ save__atom_type_scat.Cromer_Mann_a2 _definition.id '_atom_type_scat.Cromer_Mann_a2' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_a2' '_atom_type_scat_Cromer_Mann_a2' '_atom_type.scat_Cromer_Mann_a2' _import.get [{'save':Cromer_Mann_coeff 'file':templ_attr.cif} {'save':Cromer_Mann_a2 'file':templ_enum.cif}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_a2 save_ save__atom_type_scat.Cromer_Mann_a3 _definition.id '_atom_type_scat.Cromer_Mann_a3' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_a3' '_atom_type_scat_Cromer_Mann_a3' '_atom_type.scat_Cromer_Mann_a3' _import.get [{'save':Cromer_Mann_coeff 'file':templ_attr.cif} {'save':Cromer_Mann_a3 'file':templ_enum.cif}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_a3 save_ save__atom_type_scat.Cromer_Mann_a4 _definition.id '_atom_type_scat.Cromer_Mann_a4' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_a4' '_atom_type_scat_Cromer_Mann_a4' '_atom_type.scat_Cromer_Mann_a4' _import.get [{'save':Cromer_Mann_coeff 'file':templ_attr.cif} {'save':Cromer_Mann_a4 'file':templ_enum.cif}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_a4 save_ save__atom_type_scat.Cromer_Mann_b1 _definition.id '_atom_type_scat.Cromer_Mann_b1' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_b1' '_atom_type_scat_Cromer_Mann_b1' '_atom_type.scat_Cromer_Mann_b1' _import.get [{'save':Cromer_Mann_coeff 'file':templ_attr.cif} {'save':Cromer_Mann_b1 'file':templ_enum.cif}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_b1 save_ save__atom_type_scat.Cromer_Mann_b2 _definition.id '_atom_type_scat.Cromer_Mann_b2' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_b2' '_atom_type_scat_Cromer_Mann_b2' '_atom_type.scat_Cromer_Mann_b2' _import.get [{'save':Cromer_Mann_coeff 'file':templ_attr.cif} {'save':Cromer_Mann_b2 'file':templ_enum.cif}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_b2 save_ save__atom_type_scat.Cromer_Mann_b3 _definition.id '_atom_type_scat.Cromer_Mann_b3' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_b3' '_atom_type_scat_Cromer_Mann_b3' '_atom_type.scat_Cromer_Mann_b3' _import.get [{'save':Cromer_Mann_coeff 'file':templ_attr.cif} {'save':Cromer_Mann_b3 'file':templ_enum.cif}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_b3 save_ save__atom_type_scat.Cromer_Mann_b4 _definition.id '_atom_type_scat.Cromer_Mann_b4' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_b4' '_atom_type_scat_Cromer_Mann_b4' '_atom_type.scat_Cromer_Mann_b4' _import.get [{'save':Cromer_Mann_coeff 'file':templ_attr.cif} {'save':Cromer_Mann_b4 'file':templ_enum.cif}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_b4 save_ save__atom_type_scat.Cromer_Mann_c _definition.id '_atom_type_scat.Cromer_Mann_c' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_c' '_atom_type_scat_Cromer_Mann_c' '_atom_type.scat_Cromer_Mann_c' _import.get [{'save':Cromer_Mann_coeff 'file':templ_attr.cif} {'save':Cromer_Mann_c 'file':templ_enum.cif}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_c save_ save__atom_type_scat.Cromer_Mann_coeffs _definition.id '_atom_type_scat.Cromer_Mann_coeffs' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_coeffs' _definition.update 2012-11-20 _description.text ; The set of Cromer-Mann coefficients for generating X-ray scattering factors. [ a1, b1, a2, b2, a3, b3, a4, b4, c] Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.4 ; _name.category_id atom_type_scat _name.object_id Cromer_Mann_coeffs _type.purpose Number _type.source Derived _type.container List _type.contents Real _type.dimension [9] _units.code none loop_ _method.purpose _method.expression Evaluation ; With t as atom_type_scat _atom_type_scat.Cromer_Mann_coeffs = [ t.Cromer_Mann_c, t.Cromer_Mann_a1, t.Cromer_Mann_b1, t.Cromer_Mann_a2, t.Cromer_Mann_b2, t.Cromer_Mann_a3, t.Cromer_Mann_b3, t.Cromer_Mann_a4, t.Cromer_Mann_b4 ] ; save_ save__atom_type_scat.dispersion _definition.id '_atom_type_scat.dispersion' loop_ _alias.definition_id '_atom_type_scat.dispersion' _definition.update 2013-04-28 _description.text ; The anomalous dispersion scattering factor in its complex form for this atom type and radiation by _diffrn_radiation_wavelength.value ; _name.category_id atom_type_scat _name.object_id dispersion _type.purpose Number _type.source Derived _type.container Single _type.contents Complex _enumeration.default 0.0 _units.code none loop_ _method.purpose _method.expression Evaluation ; With s as atom_type_scat d = Complex( s.dispersion_real, s.dispersion_imag ) if(_reflns.apply_dispersion_to_Fcalc == 'no') d = 0. _atom_type_scat.dispersion = d ; save_ save__atom_type_scat.dispersion_imag _definition.id '_atom_type_scat.dispersion_imag' loop_ _alias.definition_id '_atom_type_scat.dispersion_imag' '_atom_type_scat_dispersion_imag' '_atom_type.scat_dispersion_imag' _definition.update 2012-11-20 _description.text ; The imaginary component of the anomalous dispersion scattering factors for this atom type and radiation by _diffrn_radiation_wavelength.value ; _name.category_id atom_type_scat _name.object_id dispersion_imag _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code none loop_ _method.purpose _method.expression Evaluation ; With q as atom_type_scat If ( _diffrn_radiation.type[0:2] == 'Cu' ) a = q.dispersion_imag_cu If ( _diffrn_radiation.type[0:2] == 'Mo' ) a = q.dispersion_imag_mo _atom_type_scat.dispersion_imag = a ; save_ save__atom_type_scat.dispersion_imag_cu _definition.id '_atom_type_scat.dispersion_imag_cu' loop_ _alias.definition_id '_atom_type_scat.dispersion_imag_cu' _definition.update 2012-11-20 _description.text ; The imaginary component of the anomalous dispersion scattering factors for this atom type and Cu K alpha radiation ; _name.category_id atom_type_scat _name.object_id dispersion_imag_cu _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _import.get [{'save':dispersion_imag_cu 'file':templ_enum.cif}] _enumeration.def_index_id '_atom_type.symbol' _units.code none save_ save__atom_type_scat.dispersion_imag_mo _definition.id '_atom_type_scat.dispersion_imag_mo' loop_ _alias.definition_id '_atom_type_scat.dispersion_imag_mo' _definition.update 2012-11-20 _description.text ; The imaginary component of the anomalous dispersion scattering factors for this atom type and Mo K alpha radiation ; _name.category_id atom_type_scat _name.object_id dispersion_imag_mo _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _import.get [{'save':dispersion_imag_mo 'file':templ_enum.cif}] _enumeration.def_index_id '_atom_type.symbol' _units.code none save_ save__atom_type_scat.dispersion_real _definition.id '_atom_type_scat.dispersion_real' loop_ _alias.definition_id '_atom_type_scat.dispersion_real' '_atom_type_scat_dispersion_real' '_atom_type.scat_dispersion_real' _definition.update 2012-11-20 _description.text ; The real component of the anomalous dispersion scattering factors for this atom type and radiation by _diffrn_radiation_wavelength.value ; _name.category_id atom_type_scat _name.object_id dispersion_real _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code none loop_ _method.purpose _method.expression Evaluation ; With q as atom_type_scat If ( _diffrn_radiation.type[0:2] == 'Cu' ) a = q.dispersion_real_cu If ( _diffrn_radiation.type[0:2] == 'Mo' ) a = q.dispersion_real_mo _atom_type_scat.dispersion_real = a ; _enumeration.default 0.0 save_ save__atom_type_scat.dispersion_real_cu _definition.id '_atom_type_scat.dispersion_real_cu' loop_ _alias.definition_id '_atom_type_scat.dispersion_real_cu' _definition.update 2012-11-20 _description.text ; The real component of the anomalous dispersion scattering factors for this atom type and Cu K alpha radiation ; _name.category_id atom_type_scat _name.object_id dispersion_real_cu _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _import.get [{'save':dispersion_real_cu 'file':templ_enum.cif}] _enumeration.def_index_id '_atom_type.symbol' _units.code none save_ save__atom_type_scat.dispersion_real_mo _definition.id '_atom_type_scat.dispersion_real_mo' loop_ _alias.definition_id '_atom_type_scat.dispersion_real_mo' _definition.update 2012-11-20 _description.text ; The real component of the anomalous dispersion scattering factors for this atom type and Mo K alpha radiation ; _name.category_id atom_type_scat _name.object_id dispersion_real_mo _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _import.get [{'save':dispersion_real_mo 'file':templ_enum.cif}] _enumeration.def_index_id '_atom_type.symbol' _units.code none save_ save__atom_type_scat.dispersion_source _definition.id '_atom_type_scat.dispersion_source' loop_ _alias.definition_id '_atom_type_scat.dispersion_source' '_atom_type_scat_dispersion_source' '_atom_type.scat_dispersion_source' _definition.update 2012-11-20 _description.text ; Reference to source of real and imaginary dispersion corrections for scattering factors used for this atom type. ; _name.category_id atom_type_scat _name.object_id dispersion_source _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'International Tables Vol. IV Table 2.3.1' save_ save__atom_type_scat.hi_ang_Fox_c0 _definition.id '_atom_type_scat.hi_ang_Fox_c0' loop_ _alias.definition_id '_atom_type_scat.hi_ang_Fox_c0' _import.get [{'save':hi_ang_Fox_coeffs 'file':templ_attr.cif} {'save':hi_ang_Fox_c0 'file':templ_enum.cif}] _name.category_id atom_type_scat _name.object_id hi_ang_Fox_c0 save_ save__atom_type_scat.hi_ang_Fox_c1 _definition.id '_atom_type_scat.hi_ang_Fox_c1' loop_ _alias.definition_id '_atom_type_scat.hi_ang_Fox_c1' _import.get [{'save':hi_ang_Fox_coeffs 'file':templ_attr.cif} {'save':hi_ang_Fox_c1 'file':templ_enum.cif}] _name.category_id atom_type_scat _name.object_id hi_ang_Fox_c1 save_ save__atom_type_scat.hi_ang_Fox_c2 _definition.id '_atom_type_scat.hi_ang_Fox_c2' loop_ _alias.definition_id '_atom_type_scat.hi_ang_Fox_c2' _import.get [{'save':hi_ang_Fox_coeffs 'file':templ_attr.cif} {'save':hi_ang_Fox_c2 'file':templ_enum.cif}] _name.category_id atom_type_scat _name.object_id hi_ang_Fox_c2 save_ save__atom_type_scat.hi_ang_Fox_c3 _definition.id '_atom_type_scat.hi_ang_Fox_c3' loop_ _alias.definition_id '_atom_type_scat.hi_ang_Fox_c3' _import.get [{'save':hi_ang_Fox_coeffs 'file':templ_attr.cif} {'save':hi_ang_Fox_c3 'file':templ_enum.cif}] _name.category_id atom_type_scat _name.object_id hi_ang_Fox_c3 save_ save__atom_type_scat.hi_ang_Fox_coeffs _definition.id '_atom_type_scat.hi_ang_Fox_coeffs' loop_ _alias.definition_id '_atom_type_scat.hi_ang_Fox_coeffs' _definition.update 2012-11-30 _description.text ; The set of Fox et al. coefficients for generating high angle X-ray scattering factors. [ c0, c1, c2, c3 ] Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5 ; _name.category_id atom_type_scat _name.object_id hi_ang_Fox_coeffs _type.purpose Number _type.source Derived _type.container List _type.contents Real _type.dimension [4] _units.code none loop_ _method.purpose _method.expression Evaluation ; With t as atom_type_scat _atom_type_scat.hi_ang_Fox_coeffs = \ [t.hi_ang_Fox_c0,t.hi_ang_Fox_c1,t.hi_ang_Fox_c2,t.hi_ang_Fox_c3] ; save_ save__atom_type_scat.length_neutron _definition.id '_atom_type_scat.length_neutron' loop_ _alias.definition_id '_atom_type_scat.length_neutron' '_atom_type_scat_length_neutron' '_atom_type.scat_length_neutron' _definition.update 2012-11-20 _description.text ; The bound coherent scattering length for the atom type at the isotopic composition used for the diffraction experiment. ; _name.category_id atom_type_scat _name.object_id length_neutron _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.default 0.0 _units.code femtometres save_ save__atom_type_scat.source _definition.id '_atom_type_scat.source' loop_ _alias.definition_id '_atom_type_scat.source' '_atom_type_scat_source' '_atom_type.scat_source' _definition.update 2012-11-20 _description.text ; Reference to source of scattering factors used for this atom type. ; _name.category_id atom_type_scat _name.object_id source _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'International Tables Vol. IV Table 2.4.6B' save_ save__atom_type_scat.symbol _definition.id '_atom_type_scat.symbol' loop_ _alias.definition_id '_atom_type_scat.symbol' '_atom_type_scat_symbol' _definition.update 2013-01-23 _description.text ; The identity of the atom specie(s) representing this atom type. See _atom_type.symbol for further details. ; _name.category_id atom_type_scat _name.object_id symbol _name.linked_item_id '_atom_type.symbol' _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__atom_type_scat.versus_stol_list _definition.id '_atom_type_scat.versus_stol_list' loop_ _alias.definition_id '_atom_type_scat.versus_stol_list' '_atom_type_scat_versus_stol_list' '_atom_type.scat_versus_stol_list' _definition.update 2013-04-17 _description.text ; List of scattering factors as a function of sin theta on lambda. List has the form ['':'', ....] in increments of 0.01, increasing from 0.0. ; _name.category_id atom_type_scat _name.object_id versus_stol_list _type.purpose Number _type.source Assigned _type.container List _type.contents 'List(Real,Real)' _type.dimension [] _units.code none save_ save_REFINE _definition.id REFINE _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items used to specify information about the refinement of the structural model. ; _name.category_id STRUCTURE _name.object_id REFINE save_ save__refine.special_details _definition.id '_refine.special_details' loop_ _alias.definition_id '_refine.special_details' '_refine_special_details' '_refine.details' _definition.update 2012-11-20 _description.text ; Details of the refinement not specified by other data items. ; _name.category_id refine _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_REFINE_DIFF _definition.id REFINE_DIFF _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items which specify the electron density limits in a difference Fourier map after the structure has been refined. The rms value is with respect to the arithmetic mean density, and is derived from summations over each grid point in the asymmetric unit of the cell. ; _name.category_id REFINE _name.object_id REFINE_DIFF save_ save__refine_diff.density_max _definition.id '_refine_diff.density_max' loop_ _alias.definition_id '_refine_diff.density_max' '_refine_diff_density_max' '_refine.diff_density_max' _definition.update 2012-11-20 _description.text ; Maximum density value in a difference Fourier map. ; _name.category_id refine_diff _name.object_id density_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -100.: loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save__refine_diff.density_max_su _definition.id '_refine_diff.density_max_su' loop_ _alias.definition_id '_refine_diff.density_max_su' '_refine_diff_density_max_su' '_refine.diff_density_max_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the Maximum density value in a difference Fourier map. ; _name.category_id refine_diff _name.object_id density_max_su _name.linked_item_id '_refine_diff.density_max' _type.purpose SU _type.source Related _type.container Single _type.contents Real save_ save__refine_diff.density_min _definition.id '_refine_diff.density_min' loop_ _alias.definition_id '_refine_diff.density_min' '_refine_diff_density_min' '_refine.diff_density_min' _definition.update 2012-11-20 _description.text ; Miniumum density value in a difference Fourier map. ; _name.category_id refine_diff _name.object_id density_min _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range :100. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save__refine_diff.density_min_su _definition.id '_refine_diff.density_min_su' loop_ _alias.definition_id '_refine_diff.density_min_su' '_refine_diff_density_min_su' '_refine.diff_density_min_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the Miniumum density value in a difference Fourier map. ; _name.category_id refine_diff _name.object_id density_min_su _name.linked_item_id '_refine_diff.density_min' _type.purpose SU _type.source Related _type.container Single _type.contents Real save_ save__refine_diff.density_rms _definition.id '_refine_diff.density_rms' loop_ _alias.definition_id '_refine_diff.density_rms' '_refine_diff_density_rms' '_refine.diff_density_rms' _definition.update 2012-11-20 _description.text ; Root mean square density value in a difference Fourier map. This value is measured with respect to the arithmetic mean density and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of *_min and *_max values, and also for defining suitable contour levels. ; _name.category_id refine_diff _name.object_id density_rms _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -100.:100. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save__refine_diff.density_rms_su _definition.id '_refine_diff.density_rms_su' loop_ _alias.definition_id '_refine_diff.density_rms_su' '_refine_diff_density_rms_su' '_refine.diff_density_rms_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the Root mean square density value in a difference Fourier map. ; _name.category_id refine_diff _name.object_id density_rms_su _name.linked_item_id '_refine_diff.density_rms' _type.purpose SU _type.source Related _type.container Single _type.contents Real save_ save_REFINE_LS _definition.id REFINE_LS _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items used to specify information about the refinement of the structural model. ; _name.category_id REFINE _name.object_id REFINE_LS save_ save__refine_ls.abs_structure_details _definition.id '_refine_ls.abs_structure_details' loop_ _alias.definition_id '_refine_ls.abs_structure_details' '_refine_ls_abs_structure_details' '_refine.ls_abs_structure_details' _definition.update 2012-11-20 _description.text ; Details on the absolute structure and how it was determined. ; _name.category_id refine_ls _name.object_id abs_structure_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__refine_ls.abs_structure_Flack _definition.id '_refine_ls.abs_structure_Flack' loop_ _alias.definition_id '_refine_ls.abs_structure_Flack' '_refine_ls_abs_structure_Flack' '_refine.ls_abs_structure_Flack' _definition.update 2012-11-20 _description.text ; The measure of absolute structure as defined by Flack (1983). For centrosymmetric structures, the only permitted value, if the data name is present, is 'inapplicable', represented by '.' . For noncentrosymmetric structures, the value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration.range of 0.0:1.0 is correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881. ; _name.category_id refine_ls _name.object_id abs_structure_Flack _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save__refine_ls.abs_structure_Flack_su _definition.id '_refine_ls.abs_structure_Flack_su' loop_ _alias.definition_id '_refine_ls.abs_structure_Flack_su' '_refine_ls_abs_structure_Flack_su' '_refine.ls_abs_structure_Flack_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the The measure of absolute structure as defined by Flack (1983). ; _name.category_id refine_ls _name.object_id abs_structure_Flack_su _name.linked_item_id '_refine_ls.abs_structure_Flack' _type.purpose SU _type.source Related _type.container Single _type.contents Real save_ save__refine_ls.abs_structure_Rogers _definition.id '_refine_ls.abs_structure_Rogers' loop_ _alias.definition_id '_refine_ls.abs_structure_Rogers' '_refine_ls_abs_structure_Rogers' '_refine.ls_abs_structure_Rogers' _definition.update 2012-11-20 _description.text ; The measure of absolute structure as defined by Rogers (1981). The value must lie in the 99.97% Gaussian confidence interval -1 -3u =< \h =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration.range of -1.0:1.0 is correctly interpreted as meaning (-1.0 - 3u) =< \h =< (1.0 + 3u). Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741. ; _name.category_id refine_ls _name.object_id abs_structure_Rogers _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -1.0:1.0 _units.code none save_ save__refine_ls.abs_structure_Rogers_su _definition.id '_refine_ls.abs_structure_Rogers_su' loop_ _alias.definition_id '_refine_ls.abs_structure_Rogers_su' '_refine_ls_abs_structure_Rogers_su' '_refine.ls_abs_structure_Rogers_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the The measure of absolute structure as defined by Rogers (1981). ; _name.category_id refine_ls _name.object_id abs_structure_Rogers_su _name.linked_item_id '_refine_ls.abs_structure_Rogers' _type.purpose SU _type.source Related _type.container Single _type.contents Real save_ save__refine_ls.d_res_high _definition.id '_refine_ls.d_res_high' loop_ _alias.definition_id '_refine_ls.d_res_high' '_refine_ls_d_res_high' '_refine.ls_d_res_high' _definition.update 2012-11-20 _description.text ; Highest resolution for the reflections used in refinement. This corresponds to the smallest interpanar d value. ; _name.category_id refine_ls _name.object_id d_res_high _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__refine_ls.d_res_low _definition.id '_refine_ls.d_res_low' loop_ _alias.definition_id '_refine_ls.d_res_low' '_refine_ls_d_res_low' '_refine.ls_d_res_low' _definition.update 2012-11-20 _description.text ; Lowest resolution for the reflections used in refinement. This corresponds to the largest interpanar d value. ; _name.category_id refine_ls _name.object_id d_res_low _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__refine_ls.extinction_coef _definition.id '_refine_ls.extinction_coef' loop_ _alias.definition_id '_refine_ls.extinction_coef' '_refine_ls_extinction_coef' '_refine.ls_extinction_coef' _definition.update 2012-11-20 _description.text ; The extinction coefficient used to calculate the correction factor applied to the structure-factor data. The nature of the extinction coefficient is given in the definitions of _refine_ls.extinction_expression and _refine_ls.extinction_method. For the 'Zachariasen' method it is the r* value; for the 'Becker-Coppens type 1 isotropic' method it is the 'g' value. For 'Becker-Coppens type 2 isotropic' corrections it is the 'rho' value. Note that the magnitude of these values is usually of the order of 10000. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-147, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. ; _name.category_id refine_ls _name.object_id extinction_coef _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code none loop_ _description_example.case _description_example.detail 3472(52) 'Zachariasen coefficient r* = 0.347(5)e+04' save_ save__refine_ls.extinction_coef_su _definition.id '_refine_ls.extinction_coef_su' loop_ _alias.definition_id '_refine_ls.extinction_coef_su' '_refine_ls_extinction_coef_su' '_refine.ls_extinction_coef_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the extinction coefficient ; _name.category_id refine_ls _name.object_id extinction_coef_su _name.linked_item_id '_refine_ls.extinction_coef' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.: _units.code none save_ save__refine_ls.extinction_expression _definition.id '_refine_ls.extinction_expression' loop_ _alias.definition_id '_refine_ls.extinction_expression' '_refine_ls_extinction_expression' '_refine.ls_extinction_expression' _definition.update 2012-11-20 _description.text ; Description of or reference to the extinction-correction equation used to apply the data item _refine_ls.extinction_coef. This information should be sufficient to reproduce the extinction- correction factors applied to the structure factors. ; _name.category_id refine_ls _name.object_id extinction_expression _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case _description_example.detail 'Larson approach' ; Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard. ; save_ save__refine_ls.extinction_method _definition.id '_refine_ls.extinction_method' loop_ _alias.definition_id '_refine_ls.extinction_method' '_refine_ls_extinction_method' '_refine.ls_extinction_method' _definition.update 2012-11-20 _description.text ; Description of the extinction correction method applied with the data item _refine_ls.extinction_coef. This description should include information about the correction method, either 'Becker- Coppens' or 'Zachariasen'. The latter is sometimes referred to as the 'Larson' method even though it employs Zachariasen's formula. The Becker-Coppens procedure is referred to as 'type 1' when correcting secondary extinction dominated by the mosaic spread; as 'type 2' when secondary extinction is dominated by particle size and includes a primary extinction component; and as 'mixed' when there are types 1 and 2. For the Becker-Coppens method it is also necessary to set the mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the nature of the extinction as 'isotropic' or 'anisotropic'. Note that if either the 'mixed' or 'anisotropic' corrections are applied the multiple coefficients cannot be contained in the _refine_ls.extinction_coef and must be listed in *.special_details. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. ; _name.category_id refine_ls _name.object_id extinction_method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case Zachariasen 'B-C type 2 Gaussian isotropic' save_ save__refine_ls.F_calc_details _definition.id '_refine_ls.F_calc_details' loop_ _alias.definition_id '_refine_ls.F_calc_details' '_refine_ls_F_calc_details' _definition.update 2013-01-21 _description.text ; Details concerning the evaluation of the structure factors using the expression given in _refine_ls.F_calc_formula. ; _name.category_id refine_ls _name.object_id F_calc_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Gaussian integration using 16 points' ; Bessel functions expansion up to 5th order. estimated accuracy of Bessel function better than 0.001 electrons ; save_ save__refine_ls.F_calc_formula _definition.id '_refine_ls.F_calc_formula' loop_ _alias.definition_id '_refine_ls.F_calc_formula' '_refine_ls_F_calc_formula' _definition.update 2013-01-23 _description.text ; Analytical expression used to calculate the structure factors. ; _name.category_id refine_ls _name.object_id F_calc_formula _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__refine_ls.F_calc_precision _definition.id '_refine_ls.F_calc_precision' loop_ _alias.definition_id '_refine_ls.F_calc_precision' '_refine_ls_F_calc_precision' _definition.update 2013-01-21 _description.text ; Estimate of the precision resulting from the numerical approximations made during the evaluation of the structure factors using the expression _refine_ls.F_calc_formula following the method outlined in _refine_ls.F_calc_details. ; _name.category_id refine_ls _name.object_id F_calc_precision _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save__refine_ls.goodness_of_fit_all _definition.id '_refine_ls.goodness_of_fit_all' loop_ _alias.definition_id '_refine_ls.goodness_of_fit_all' '_refine_ls_goodness_of_fit_all' '_refine.ls_goodness_of_fit_all' _definition.update 2012-11-20 _description.text ; Least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least squares. { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ S = { ------------------------------------ } { Nref - Nparam } Y(meas) = the measured coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id goodness_of_fit_all _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.goodness_of_fit_all_su _definition.id '_refine_ls.goodness_of_fit_all_su' loop_ _alias.definition_id '_refine_ls.goodness_of_fit_all_su' '_refine_ls_goodness_of_fit_all_su' '_refine.ls_goodness_of_fit_all_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the Least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement. ; _name.category_id refine_ls _name.object_id goodness_of_fit_all_su _name.linked_item_id '_refine_ls.goodness_of_fit_all' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.goodness_of_fit_gt _definition.id '_refine_ls.goodness_of_fit_gt' loop_ _alias.definition_id '_refine_ls.goodness_of_fit_gt' '_refine_ls_goodness_of_fit_gt' '_refine_ls_goodness_of_fit_obs' '_refine.ls_goodness_of_fit_obs' '_refine.ls_goodness_of_fit_gt' _definition.update 2012-11-20 _description.text ; Least-squares goodness-of-fit parameter S for significantly intense reflections, (i.e. 'observed' reflections with values greater-than the threshold set in _reflns.threshold_expression), after the final cycle. Ideally, account should be taken of parameters restrained in the least-squares refinement. { sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ S = { --------------------------------------- } { Nref - Nparam } Y(meas_gt) = the 'observed' coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id goodness_of_fit_gt _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.goodness_of_fit_gt_su _definition.id '_refine_ls.goodness_of_fit_gt_su' loop_ _alias.definition_id '_refine_ls.goodness_of_fit_gt_su' '_refine_ls_goodness_of_fit_gt_su' '_refine.ls_goodness_of_fit_gt_esd' '_refine.ls_goodness_of_fit_obs_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the Least-squares goodness-of-fit parameter S for gt reflections after the final cycle of refinement. ; _name.category_id refine_ls _name.object_id goodness_of_fit_gt_su _name.linked_item_id '_refine_ls.goodness_of_fit_gt' _type.purpose SU _type.source Related _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.goodness_of_fit_ref _definition.id '_refine_ls.goodness_of_fit_ref' loop_ _alias.definition_id '_refine_ls.goodness_of_fit_ref' '_refine_ls_goodness_of_fit_ref' '_refine.ls_goodness_of_fit_ref' _definition.update 2012-11-20 _description.text ; Least-squares goodness-of-fit parameter S for those reflections included in the final cycle of refinement. Account should be taken of restrained parameters. { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ S = { ------------------------------------ } { Nref - Nparam } Y(meas) = the measured coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id goodness_of_fit_ref _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.hydrogen_treatment _definition.id '_refine_ls.hydrogen_treatment' loop_ _alias.definition_id '_refine_ls.hydrogen_treatment' '_refine_ls_hydrogen_treatment' '_refine.ls_hydrogen_treatment' _definition.update 2012-11-20 _description.text ; Code identifying how hydrogen atoms were treated in the refinement. ; _name.category_id refine_ls _name.object_id hydrogen_treatment _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail refall 'refined all H-atom parameters' refxyz 'refined H-atom coordinates only' refU 'refined H-atom Us only' noref 'no refinement of H-atom parameters' constr 'H-atom parameters constrained' hetero ;H-atom parameters constrained for H on C, all H-atom parameters refined for H on heteroatoms ; heteroxyz ;H-atom parameters constrained for H on C, refined H-atom coordinates only for H on heteroatoms ; heteroU ;H-atom parameters constrained for H on C, refined H-atom U's only for H on heteroatoms ; heteronoref ;H-atom parameters constrained for H on C, no refinement of H-atom parameters for H on heteroatoms ; hetero-mixed ;H-atom parameters constrained for H on C and some heteroatoms, all H-atom parameters refined for H on remaining heteroatoms ; heteroxyz-mixed ;H-atom parameters constrained for H on C and some heteroatoms, refined H-atom coordinates only for H on remaining heteroatoms ; heteroU-mixed ;H-atom parameters constrained for H on C and some heteroatoms, refined H-atom U's only for H on remaining heteroatoms ; heteronoref-mixed ;H-atom parameters constrained for H on C and some heteroatoms, no refinement of H-atom parameters for H on remaining heteroatoms ; mixed 'some constrained, some independent' undef 'H-atom parameters not defined' _enumeration.default undef save_ save__refine_ls.matrix_type _definition.id '_refine_ls.matrix_type' loop_ _alias.definition_id '_refine_ls.matrix_type' '_refine_ls_matrix_type' '_refine.ls_matrix_type' _definition.update 2012-11-20 _description.text ; Code identifying the matrix type used for least-squares derivatives. ; _name.category_id refine_ls _name.object_id matrix_type _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail full full fullcycle 'full with fixed elements per cycle' atomblock 'block diagonal per atom' userblock 'user-defined blocks' diagonal 'diagonal elements only' sparse 'selected elements only' _enumeration.default full save_ save__refine_ls.number_constraints _definition.id '_refine_ls.number_constraints' loop_ _alias.definition_id '_refine_ls.number_constraints' '_refine_ls_number_constraints' '_refine.ls_number_constraints' _definition.update 2012-11-20 _description.text ; Number of constrained (non-refined or dependent) parameters in the least-squares process. These may be due to symmetry or any other constraint process (e.g. rigid-body refinement). See also _atom_site.constraints and _atom_site.refinement_flags. A general description of constraints may appear in _refine.special_details. ; _name.category_id refine_ls _name.object_id number_constraints _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: _enumeration.default 0 save_ save__refine_ls.number_parameters _definition.id '_refine_ls.number_parameters' loop_ _alias.definition_id '_refine_ls.number_parameters' '_refine_ls_number_parameters' '_refine.ls_number_parameters' _definition.update 2012-11-20 _description.text ; Number of parameters refined in the least-squares process. If possible this number should include the restrained parameters. The restrained parameters are distinct from the constrained parameters (where one or more parameters are linearly dependent on the refined value of another). Least-squares restraints often depend on geometry or energy considerations and this makes their direct contribution to this number, and to the goodness-of-fit calculation, difficult to assess. ; _name.category_id refine_ls _name.object_id number_parameters _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: save_ save__refine_ls.number_reflns _definition.id '_refine_ls.number_reflns' loop_ _alias.definition_id '_refine_ls.number_reflns' '_refine_ls_number_reflns' '_refine.ls_number_reflns_all' _definition.update 2012-11-20 _description.text ; Number of unique reflections used in the least-squares refinement. ; _name.category_id refine_ls _name.object_id number_reflns _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 1: save_ save__refine_ls.number_reflns_gt _definition.id '_refine_ls.number_reflns_gt' loop_ _alias.definition_id '_refine_ls.number_reflns_gt' '_refine_ls_number_reflns_gt' '_refine.ls_number_reflns_obs' _definition.update 2012-11-20 _description.text ; The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. ; _name.category_id refine_ls _name.object_id number_reflns_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 1: save_ save__refine_ls.number_restraints _definition.id '_refine_ls.number_restraints' loop_ _alias.definition_id '_refine_ls.number_restraints' '_refine_ls_number_restraints' '_refine.ls_number_restraints' _definition.update 2012-11-20 _description.text ; Number of restrained parameters in the least-squares refinement. These parameters do not directly dependent on another refined parameter. Often restrained parameters involve geometry or energy dependencies. See also _atom_site.constraints and _atom_site.refinement_flags. A description of refinement constraints may appear in _refine.special_details. ; _name.category_id refine_ls _name.object_id number_restraints _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: save_ save__refine_ls.R_factor_all _definition.id '_refine_ls.R_factor_all' loop_ _alias.definition_id '_refine_ls.R_factor_all' '_refine_ls_R_factor_all' '_refine.ls_R_factor_all' _definition.update 2014-04-17 _description.text ; Residual factor for all reflections satisfying the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is the conventional R factor. See also wR factor definitions. sum | F(meas) - F(calc) | R = ------------------------ sum | F(meas) | F(meas) = the measured structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id R_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none loop_ _method.purpose _method.expression Evaluation ; sumFdiff = 0. sumFmeas = 0. Loop r as refln { sumFdiff += Abs(r.F_calc - r.F_meas) sumFmeas += Abs(r.F_meas) } _refine_ls.R_factor_all = sumFdiff / sumFmeas ; save_ save__refine_ls.R_factor_gt _definition.id '_refine_ls.R_factor_gt' loop_ _alias.definition_id '_refine_ls.R_factor_gt' '_refine_ls_R_factor_obs' '_refine_ls_R_factor_gt' '_refine.ls_R_factor_obs' '_refine.ls_R_factor_gt' _definition.update 2012-11-20 _description.text ; Residual factor for the reflections judged significantly intense (see _reflns.number_gt and _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is the conventional R factor. sum | F(meas_gt) - F(calc) | R = ----------------------------- sum | F(meas_gt) | F(meas_gt) = the 'observed' structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id R_factor_gt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.R_Fsqd_factor _definition.id '_refine_ls.R_Fsqd_factor' loop_ _alias.definition_id '_refine_ls.R_Fsqd_factor' '_refine_ls_R_Fsqd_factor' '_refine.ls_R_Fsqd_factor_obs' _definition.update 2012-11-20 _description.text ; Residual factor R(Fsqd), calculated on the squared amplitudes of the measured and calculated structure factors, for significantly intense reflections (satisfying _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. sum | F(meas_gt)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------------ sum F(meas_gt)^2^ F(meas_gt)^2^ = squares of the 'observed' structure-factor F(calc)^2^ = squares of the calculated structure-factor and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id R_Fsqd_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.R_I_factor _definition.id '_refine_ls.R_I_factor' loop_ _alias.definition_id '_refine_ls.R_I_factor' '_refine_ls_R_I_factor' '_refine.ls_R_I_factor_obs' _definition.update 2012-11-20 _description.text ; Residual factor R(I) for significantly intense reflections (satisfying _reflns.threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements of powder data, where it is referred to as R~B~ or R~Bragg~. sum | I(meas_gt) - I(calc) | R(I) = ----------------------------- sum | I(meas_gt) | I(meas_gt) = the net 'observed' intensities I(calc) = the net calculated intensities and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id R_I_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.restrained_S_all _definition.id '_refine_ls.restrained_S_all' loop_ _alias.definition_id '_refine_ls.restrained_S_all' '_refine_ls_restrained_S_all' '_refine.ls_restrained_S_all' _definition.update 2012-11-20 _description.text ; Least-squares goodness-of-fit parameter S' for all reflections after the final cycle of least squares. This parameter explicitly includes the restraints applied in the least-squares process. See also _refine_ls.goodness_of_fit_all definition. {sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } S' = { -------------------------------------------------- } { N~ref~ + N~restr~ - N~param~ } Y(meas) = the measured coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/square of standard uncertainty (e.s.d.)] P(calc) = the calculated restraint values P(targ) = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine_ls.number_reflns) N~restr~ = the number of restraints (see _refine_ls.number_restraints) N~param~ = the number of refined parameters (see _refine_ls.number_parameters) sum is taken over the specified reflections sum~r~ is taken over the restraints ; _name.category_id refine_ls _name.object_id restrained_S_all _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.restrained_S_gt _definition.id '_refine_ls.restrained_S_gt' loop_ _alias.definition_id '_refine_ls.restrained_S_gt' '_refine_ls_restrained_S_obs' '_refine_ls_restrained_S_gt' '_refine.ls_restrained_S_obs' _definition.update 2012-11-20 _description.text ; Least-squares goodness-of-fit parameter S' for significantly intense reflections (satisfying _reflns.threshold_expression) after the final cycle of least squares. This parameter explicitly includes the restraints applied. The expression for S' is given in _refine_ls.restrained_S_all. {sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } S' = { -------------------------------------------------- } { N~ref~ + N~restr~ - N~param~ } Y(meas_gt) = the 'observed' coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/square of standard uncertainty (e.s.d.)] P(calc) = the calculated restraint values P(targ) = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine_ls.number_reflns) N~restr~ = the number of restraints (see _refine_ls.number_restraints) N~param~ = the number of refined parameters (see _refine_ls.number_parameters) sum is taken over the specified reflections sum~r~ is taken over the restraints ; _name.category_id refine_ls _name.object_id restrained_S_gt _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.shift_over_su_max _definition.id '_refine_ls.shift_over_su_max' loop_ _alias.definition_id '_refine_ls.shift_over_su_max' '_refine_ls_shift_over_su_max' '_refine.ls_shift_over_esd_max' '_refine.ls_shift_over_su_max' '_refine_ls_shift/su_max' '_refine_ls_shift/esd_max' _definition.update 2012-11-20 _description.text ; The largest ratio of the final least-squares parameter shift to the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.). ; _name.category_id refine_ls _name.object_id shift_over_su_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.shift_over_su_max_lt _definition.id '_refine_ls.shift_over_su_max_lt' loop_ _alias.definition_id '_refine_ls.shift_over_su_max_lt' '_refine_ls_shift/su_max_lt' '_refine.ls_shift_over_su_max_lt' _definition.update 2012-12-11 _description.text ; Upper limit for the largest ratio of the final l-s parameter shift divided by the final standard uncertainty. This item is used when the largest value of the shift divided by the final standard uncertainty is too small to measure. ; _name.category_id refine_ls _name.object_id shift_over_su_max_lt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.shift_over_su_mean _definition.id '_refine_ls.shift_over_su_mean' loop_ _alias.definition_id '_refine_ls.shift_over_su_mean' '_refine_ls_shift_over_su_mean' '_refine.ls_shift_over_esd_mean' '_refine.ls_shift_over_su_mean' '_refine_ls_shift/su_mean' '_refine_ls_shift/esd_mean' _definition.update 2012-11-20 _description.text ; The average ratio of the final least-squares parameter shift to the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.). ; _name.category_id refine_ls _name.object_id shift_over_su_mean _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.shift_over_su_mean_lt _definition.id '_refine_ls.shift_over_su_mean_lt' loop_ _alias.definition_id '_refine_ls.shift_over_su_mean_lt' '_refine_ls_shift/su_mean_lt' '_refine.ls_shift_over_su_mean_lt' _definition.update 2012-12-11 _description.text ; Upper limit for the average ratio of the final l-s parameter shift divided by the final standard uncertainty. This item is used when the average value of the shift divided by the final standard uncertainty is too small to measure. ; _name.category_id refine_ls _name.object_id shift_over_su_mean_lt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.structure_factor_coef _definition.id '_refine_ls.structure_factor_coef' loop_ _alias.definition_id '_refine_ls.structure_factor_coef' '_refine_ls_structure_factor_coef' '_refine.ls_structure_factor_coef' _definition.update 2012-11-20 _description.text ; Structure-factor coefficient used in the least-squares process. ; _name.category_id refine_ls _name.object_id structure_factor_coef _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail F 'structure factor magnitude' Fsqd 'structure factor squared' Inet 'net intensity' _enumeration.default F save_ save__refine_ls.weighting_details _definition.id '_refine_ls.weighting_details' loop_ _alias.definition_id '_refine_ls.weighting_details' '_refine_ls_weighting_details' '_refine.ls_weighting_details' _definition.update 2012-11-20 _description.text ; Description of special aspects of the weighting scheme used in the least-squares refinement. Used to describe the weighting when the value of _refine_ls.weighting_scheme is specified as 'calc'. ; _name.category_id refine_ls _name.object_id weighting_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case ; Sigdel model of Konnert-Hendrickson: Sigdel = Afsig + Bfsig*(sin(\q)/\l - 1/6) Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. Afsig = 16.0, Bfsig = 60.0 at the end of refinement. ; save_ save__refine_ls.weighting_scheme _definition.id '_refine_ls.weighting_scheme' loop_ _alias.definition_id '_refine_ls.weighting_scheme' '_refine_ls_weighting_scheme' '_refine.ls_weighting_scheme' _definition.update 2012-11-20 _description.text ; General description of the weighting scheme used in the least-squares. An enumerated code should be contained in this description. ; _name.category_id refine_ls _name.object_id weighting_scheme _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail sigma "based on measured s.u.'s" unit 'unit or no weights applied' calc 'calculated weights applied' _enumeration.default sigma save_ save__refine_ls.wR_factor_all _definition.id '_refine_ls.wR_factor_all' loop_ _alias.definition_id '_refine_ls.wR_factor_all' '_refine_ls_wR_factor_all' '_refine.ls_wR_factor_all' _definition.update 2012-11-20 _description.text ; Weighted residual factors for all reflections satisfying the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. See also the _refine_ls.R_factor_all definition. ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(meas)^2^ ) Y(meas) = the measured amplitude _refine_ls.structure_factor_coef Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id wR_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.wR_factor_gt _definition.id '_refine_ls.wR_factor_gt' loop_ _alias.definition_id '_refine_ls.wR_factor_gt' '_refine_ls_wR_factor_obs' '_refine.ls_wR_factor_obs' '_refine_ls_wR_factor_gt' _definition.update 2012-11-20 _description.text ; Weighted residual factors for significantly intense reflections (satisfying @reflns_threshold_expression) included in the refinement. The reflections must also satisfy the resolution limits established by _refine_ls.d_res_high and _refine_ls.d_res_low. ( sum w [ Y(meas_gt) - Y(calc) ]^2^ )^1/2^ wR = ( ---------------------------------- ) ( sum w Y(meas_gt)^2^ ) Y(meas_gt) = the 'observed' amplitude _refine_ls.structure_factor_coef Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id wR_factor_gt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls.wR_factor_ref _definition.id '_refine_ls.wR_factor_ref' loop_ _alias.definition_id '_refine_ls.wR_factor_ref' '_refine_ls_wR_factor_ref' _definition.update 2012-11-20 _description.text ; Weighted residual factors for reflections included in the refinement which satisfy the limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(meas)^2^ ) Y(meas) = the measured amplitude _refine_ls.structure_factor_coef Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id wR_factor_ref _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_REFINE_LS_CLASS _definition.id REFINE_LS_CLASS _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to specify information about the refinement of the structural model. ; _name.category_id REFINE_LS _name.object_id CLASS _category.key_id '_refine_ls_class.code' loop_ _category_key.name '_refine_ls_class.code' save_ save__refine_ls_class.code _definition.id '_refine_ls_class.code' loop_ _alias.definition_id '_refine_ls_class.code' '_refine_ls_class_code' _definition.update 2012-11-20 _description.text ; Code identifying a certain reflection class. ; _name.category_id refine_ls_class _name.object_id code _name.linked_item_id '_reflns_class.code' _type.purpose Link _type.source Related _type.container Single _type.contents Code loop_ _description_example.case 1 m1 s2 save_ save__refine_ls_class.d_res_high _definition.id '_refine_ls_class.d_res_high' loop_ _alias.definition_id '_refine_ls_class.d_res_high' '_refine_ls_class_d_res_high' _definition.update 2012-11-20 _description.text ; Highest resolution for the reflections in this class. This corresponds to the smallest interpanar d value. ; _name.category_id refine_ls_class _name.object_id d_res_high _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__refine_ls_class.d_res_low _definition.id '_refine_ls_class.d_res_low' loop_ _alias.definition_id '_refine_ls_class.d_res_low' '_refine_ls_class_d_res_low' _definition.update 2012-11-20 _description.text ; Lowest resolution for the reflections in this class. This corresponds to the largest interpanar d value. ; _name.category_id refine_ls_class _name.object_id d_res_low _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save__refine_ls_class.R_factor_all _definition.id '_refine_ls_class.R_factor_all' loop_ _alias.definition_id '_refine_ls_class.R_factor_all' '_refine_ls_class_R_factor_all' _definition.update 2012-11-20 _description.text ; Residual factor for reflections in this class included in the refinement. See _refine_ls.R_factor_all definition for details. ; _name.category_id refine_ls_class _name.object_id R_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls_class.R_factor_gt _definition.id '_refine_ls_class.R_factor_gt' loop_ _alias.definition_id '_refine_ls_class.R_factor_gt' '_refine_ls_class_R_factor_gt' '_refine_ls_class_R_factor_obs' _definition.update 2012-11-20 _description.text ; Residual factor for the reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.R_factor_gt for details. ; _name.category_id refine_ls_class _name.object_id R_factor_gt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls_class.R_Fsqd_factor _definition.id '_refine_ls_class.R_Fsqd_factor' loop_ _alias.definition_id '_refine_ls_class.R_Fsqd_factor' '_refine_ls_class_R_Fsqd_factor' _definition.update 2012-11-20 _description.text ; Residual factor R(F^2^) for reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.R_Fsqd_factor for details. ; _name.category_id refine_ls_class _name.object_id R_Fsqd_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls_class.R_I_factor _definition.id '_refine_ls_class.R_I_factor' loop_ _alias.definition_id '_refine_ls_class.R_I_factor' '_refine_ls_class_R_I_factor' _definition.update 2012-11-20 _description.text ; Residual factor R(I) for reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.R_I_factor for details. ; _name.category_id refine_ls_class _name.object_id R_I_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save__refine_ls_class.wR_factor_all _definition.id '_refine_ls_class.wR_factor_all' loop_ _alias.definition_id '_refine_ls_class.wR_factor_all' '_refine_ls_class_wR_factor_all' _definition.update 2012-11-20 _description.text ; Weight residual for all reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.wR_factor_all for details. ; _name.category_id refine_ls_class _name.object_id wR_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ loop_ _dictionary_audit.version _dictionary_audit.date _dictionary_audit.revision 3.0.05 2016-05-13 ; Merged in most symmetry dictionary definitions (James Hester) ; 3.0.06 2016-09-13 ; Adjusted and removed keys for changes in dREL operation. _citation_id added to key list of citation_author (James Hester). _diffrn.crystal_id removed as diffrn is Set category. Changed EXPTL_CRYSTAL to Set type in keeping with current use patterns. Removed all child keys of exptl_crystal_id. ; pycifrw-4.4.6/dictionaries/cif_nested.dic000066400000000000000000000474761452033532300204730ustar00rootroot00000000000000#\#CIF_2.0 ############################################################################## # # # Test CIF Dictionary # # # # CIF data definitions that merge in full core dictionary # # # # # ############################################################################## data_CIF_MER _dictionary.title CIF_MER _dictionary.formalism Powder _dictionary.class Instance _dictionary.version 2.4 _dictionary.date 2017-04-05 _dictionary.uri www.iucr.org/cif/dic/cif_pow.dic _dictionary.ddl_conformance 3.11.10 _dictionary.namespace CifPow _description.text ; The CIF_POW dictionary records the definitions of data items needed in powder diffraction studies. Note that unlike most IUCr CIF dictionaries, the dataname is not always constructed as . ; save_PD_GROUP _definition.id PD_GROUP _definition.scope Category _definition.class Head _definition.update 2014-06-20 _description.text ; Groups all of the categories of definitions in the powder diffraction study of materials. ; _name.category_id CIF_POW _name.object_id PD_GROUP _import.get [{"file":"cif_core_ddlm.dic" "save":"CIF_CORE" "mode":"Full"}] save_ save_PD_BLOCK _definition.id PD_BLOCK _definition.scope Category _definition.class Set _definition.update 2016-10-18 _description.text ; _pd_block.id is used to assign a unique ID code to a data block. This code is then used for references between different blocks (see _pd_block.diffractogram_id, _pd_calib.std_external_block_id and _pd_phase.block_id). Note that a data block may contain only a single diffraction data set or information about a single crystalline phase. However, a single diffraction measurement may yield structural information on more than one phase, or a single structure determination may use more than one data set. Alternatively, results from a single data set, such as calibration parameters from measurements of a standard, may be used for many subsequent analyses. Through use of the ID code, a reference made between data sets may be preserved when the file is exported from the laboratory from which the CIF originated. The ID code assigned to each data block should be unique with respect to an ID code assigned for any other data block in the world. The naming scheme chosen for the block-ID format is designed to ensure uniqueness. It is the responsibility of a data archive site or local laboratory to create a catalogue of block ID's if that site wishes to resolve these references. ; _name.category_id PD_GROUP _name.object_id PD_BLOCK save_ save__pd_block.id _definition.id '_pd_block.id' _definition.update 2016-10-17 loop_ _alias.definition_id '_pd_block_id' _description.text ; Used to assign a unique character string to a block. Note that this code is not intended to be parsed; the concatenation of several strings is used in order to generate a string that can reasonably be expected to be unique. This code is assigned by the originator of the data set and is used for references between different CIF blocks. The ID will normally be created when the block is first created. It is possible to loop more than one ID for a block: if changes or additions are made to the block later, a new ID may be assigned, but the original name should be retained. The format for the ID code is: ||| is the date and time the CIF was created or modified. is an arbitrary name assigned by the originator of the data set. It will usually match the name of the phase and possibly the name of the current CIF data block (i.e. the string xxxx in a data_xxxx identifier). It may be a sample name. is the name of the person who measured the diffractogram, or prepared or modified the CIF. is a unique name (as far as possible) for the data-collection instrument, preferably containing the instrument serial number for commercial instruments. It is also possible to use the Internet name or address for the instrument computer as a unique name. As blocks are created in a CIF, the original sample identifier (i.e. ) should be retained, but the may be changed and the will always change. The will usually match either the _pd_meas_datetime_initiated or the _pd_proc_info_datetime entry. Within each section of the code, the following characters may be used: A-Z a-z 0-9 # & * . : , - _ + / ( ) \ [ ]\ The sections are separated with vertical rules '|' which are not allowed within the sections. Blank spaces may also not be used. Capitalization may be used within the ID code but should not be considered significant - searches for data-set ID names should be case-insensitive. Date-time entries are in the standard CIF format 'yyyy-mm-ddThh:mm:ss+zz' Use of seconds and a time zone is optional, but use of hours and minutes is strongly encouraged as this will help ensure that the ID code is unique. An archive site that wishes to make CIFs available via the web may substitute the URL for the file containing the appropriate block for the final two sections of the ID ( and ). Note that this should not be done unless the archive site is prepared to keep the file available online indefinitely. ; _name.category_id pd_block _name.object_id id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case "1991-15-09T16:54|Si-std|B.Toby|D500#1234-987" '1991-15-09T16:54|SEPD7234|B.Toby|SEPD.IPNS.ANL.GOV' save_ save_PD_BLOCK_DIFFRACTOGRAM _definition.id PD_BLOCK_DIFFRACTOGRAM _definition.scope Category _definition.class Loop _definition.update 2016-10-18 _description.text ; A number of diffractograms may contribute to the determination of the structure of a single phase. The _pd_block.ids of those diffractograms should be listed here. ; _name.category_id PD_GROUP _name.object_id PD_BLOCK_DIFFRACTOGRAM loop_ _category_key.name '_pd_block_diffractogram.id' save_ save__pd_block_diffractogram.id _definition.id '_pd_block_diffractogram.id' _definition.update 2016-10-18 loop_ _alias.definition_id '_pd_block_diffractogram_id' _description.text ; A block ID code (see _pd_block.id) that identifies diffraction data contained in a data block other than the current block. This will occur most frequently when more than one set of diffraction data is used for a structure determination. The data block containing the diffraction data will contain a _pd_block.id code matching the code in _pd_block.diffractogram_id. ; _name.category_id pd_block_diffractogram _name.object_id id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save_PD_CALC_OVERALL _definition.id PD_CALC_OVERALL _definition.scope Category _definition.class Set _definition.update 2016-10-18 _description.text ; Items in this category record overall features of the computed diffractogram. ; _name.category_id PD_GROUP _name.object_id PD_CALC_OVERALL save_ save__pd_calc.method _definition.id '_pd_calc.method' _definition.update 2016-10-18 loop_ _alias.definition_id '_pd_calc_method' _description.text ; A description of the method used for the calculation of the intensities in _pd_calc.intensity_*. If the pattern was calculated from crystal structure data for a single phase, the atom coordinates and other crystallographic information should be included in the datablock using the core CIF _atom_site_ and _cell_ data items. If multiple phases were used, these should be listed in the pd_phase category. ; _name.category_id pd_calc_overall _name.object_id method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PD_CALC _definition.id PD_CALC _definition.scope Category _definition.class Loop _definition.update 2016-10-17 _description.text ; This section is used for storing a computed diffractogram trace. This may be a simulated powder pattern for a material from a program such as LAZY/PULVERIX or the computed intensities from a Rietveld refinement. ; _name.category_id PD_DATA _name.object_id PD_CALC loop_ _category_key.name '_pd_calc.point_id' save_ save__pd_calc.intensity_net _definition.id '_pd_calc.intensity_net' _definition.update 2014-06-20 loop_ _alias.definition_id '_pd_calc_intensity_net' _description.text ; Intensity values for a computed diffractogram at each angle setting. Values should be computed at the same locations as the processed diffractogram, and thus the numbers of points will be defined by _pd_proc.number_of_points and point positions may be defined using _pd_proc.2theta_range_* or _pd_proc.2theta_corrected. Use _pd_calc.intensity_net if the computed diffractogram does not contain background or normalization corrections and thus is specified on the same scale as the _pd_proc_intensity_net values. If an observed pattern is included, _pd_calc.intensity_* should be looped with either _pd_proc.intensity_net, _pd_meas.counts_* or _pd_meas.intensity_*. ; _name.category_id pd_calc _name.object_id intensity_net _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: save_ save__pd_calc.intensity_total _definition.id '_pd_calc.intensity_total' _definition.update 2014-06-20 loop_ _alias.definition_id '_pd_calc_intensity_total' _description.text ; Intensity values for a computed diffractogram at each angle setting. Values should be computed at the same locations as the processed diffractogram, and thus the numbers of points will be defined by _pd_proc.number_of_points and point positions may be defined using _pd_proc.2theta_range_* or _pd_proc.2theta_corrected. Use _pd_calc.intensity_total if the computed diffraction pattern includes background or normalization corrections (or both) and thus is specified on the same scale as the observed intensities (_pd_meas_counts_* or _pd_meas_intensity_*). If an observed pattern is included, _pd_calc.intensity_* should be looped with either _pd_proc.intensity_net, _pd_meas.counts_* or _pd_meas.intensity_*. ; _name.category_id pd_calc _name.object_id intensity_total _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: save_ save__pd_calc.point_id _definition.id '_pd_calc.point_id' _definition.update 2014-06-20 loop_ _alias.definition_id '_pd_calc_point_id' _description.text ; Arbitrary label identifying a calculated data point. Used to identify a specific entry in a list of values forming the calculated diffractogram. The role of this identifier may be adopted by _pd_data_point_id if measured, processed and calculated intensity values are combined in a single list. ; _name.category_id pd_calc _name.object_id point_id _name.linked_item_id '_pd_data.point_id' _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_REFLN _definition.id REFLN _definition.scope Category _definition.class Loop _definition.update 2016-11-09 _description.text ; The CATEGORY of data items used to describe the reflection data used in the refinement of one or more crystallographic phases. ; _name.category_id DIFFRACTION _name.object_id REFLN loop_ _category_key.name '_refln.index_h' '_refln.index_k' '_refln.index_l' '_pd_refln.phase_id' save_ save_refln.F_complex _definition.id '_refln.F_complex' loop_ _alias.definition_id '_refln_F_complex' _definition.update 2017-03-07 _description.text ; The structure factor vector for the reflection calculated from the atom site data for the phase given by phase_id. ; _name.category_id refln _name.object_id F_complex _type.purpose Measurand _type.source Derived _type.container Single _type.contents Complex _enumeration.default 0. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refln.F_squared_meas _definition.id '_refln.F_squared_meas' loop_ _alias.definition_id '_refln.F_meas' '_refln_F_meas' _definition.update 2017-03-22 _description.text ; The structure factor amplitude for the reflection derived by partitioning the background-subtracted observed intensity _pd_proc.intensity_net between reflections in the same proportion as those reflections contribute to the corresponding background-free calculated point in _pd_calc.intensity_net ; _name.category_id refln _name.object_id F_squared_meas _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.default 0. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_pd_refln.phase_id _definition.id '_pd_refln.phase_id' _definition.update 2016-11-09 loop_ _alias.definition_id '_pd_refln_phase_id' _description.text ; A code which identifies the particular phase to which this reflection belongs. ; _name.category_id refln _name.object_id phase_id _name.linked_object_id '_pd_phase.id' _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__pd_refln.peak_id _definition.id '_pd_refln.peak_id' _definition.update 2014-06-20 loop_ _alias.definition_id '_pd_refln_peak_id' _description.text ; Code which identifies the powder diffraction peak that contains the current reflection. This code must match a _pd_peak.id code. ; _name.category_id refln _name.object_id peak_id _name.linked_item_id '_pd_peak.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Code save_ save__pd_refln.wavelength_id _definition.id '_pd_refln.wavelength_id' _definition.update 2016-11-03 loop_ _alias.definition_id '_pd_refln_wavelength_id' _description.text ; Code which identifies the wavelength associated with the reflection and the peak pointed to by _pd_refln.peak_id. This code must match a _diffrn_radiation_wavelength.id code. ; _name.category_id refln _name.object_id wavelength_id _name.linked_item_id '_diffrn_radiation_wavelength.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Code save_ loop_ _dictionary_audit.version _dictionary_audit.date _dictionary_audit.revision 2.0.1 2014-06-20 ; Initial conversion to DDLm (Syd Hall) ; 2.0.2 2016-10-21 ; Substantial edits to conform to current DDLm, CIF2 syntax and intended DDL1 usage (James Hester). ; 2.0.3 2016-11-03 ; Removed pd_refln category and pd_refln.phase_id, remaining datanames assigned to core REFLN category (James Hester). ; 2.1 2016-11-09 ; Changed PD_PHASE to Set category. Multiple phases are now covered by an extension dictionary. (James Hester) ; 2.2 2016-11-12 ; Added _pd_calib_offset.detector_id to allow for per-detector 2 theta offsets (James Hester) ; 2.3 2017-01-26 ; Returned pd_phase and pd_refln.phase_id to dictionary after acceptance of _dictionary.formalism mechanism. Set _dictionary.formalism to 'powder'. ; 2.4 2017-04-05 ; Added definition for _refln.F_meas after consultation with PD DMG. (James Hester) ; pycifrw-4.4.6/dictionaries/cvdica.dic000066400000000000000000000007001452033532300175740ustar00rootroot00000000000000data_on_this_dictionary _dictionary_version 0.1 _dictionary_name test data_cell_volume _name '_cell_volume' _category cell _type numb _type_conditions esd _enumeration_range 0.0: _units A^3^ _units_detail 'cubic angstroms' _definition ; Cell volume V in angstroms cubed. ; pycifrw-4.4.6/dictionaries/cvdicb.dic000066400000000000000000000004551452033532300176040ustar00rootroot00000000000000data_on_this_dictionary _version 0.1 _dicname testb data_cell_volume _name '_cell_volume' _type_construct '[+-]?[1-9][0-9]*\.?[0-9]*\(([1-9]?[0-9]*)\)?' loop_ _example _example_detail 123.4 . pycifrw-4.4.6/dictionaries/cvdicc.dic000066400000000000000000000003571452033532300176060ustar00rootroot00000000000000data_on_this_dictionary _version 0.1 _dicname testc data_cell_volume _name '_cell_volume' loop_ _example _example_detail 4567.8 'large cell' pycifrw-4.4.6/dictionaries/cvdicd.dic000066400000000000000000000004541452033532300176050ustar00rootroot00000000000000data_on_this_dictionary _version 0.1 _dicname testd data_cell_volume _name '_cell_volume' loop_ _example _example_detail 4567.8 'large cell' 123.4 'small cell' _units A^3^ pycifrw-4.4.6/dictionaries/ddl.dic000066400000000000000000002312651452033532300171220ustar00rootroot00000000000000#\#CIF_2.0 ############################################################################## # # # DDLm REFERENCE DICTIONARY # # # ############################################################################## data_DDL_DIC _dictionary.title DDL_DIC _dictionary.class Reference _dictionary.version 3.11.05 _dictionary.date 2015-01-27 _dictionary.uri www.iucr.org/cif/dic/ddl.dic _dictionary.ddl_conformance 3.11.05 _dictionary.namespace DdlDic _description.text ; This dictionary contains the definitions of attributes that make up the DDLm dictionary definition language. It provides the meta meta data for all CIF dictionaries. ; save_ATTRIBUTES _definition.id ATTRIBUTES _definition.scope Category _definition.class Head _definition.update 2011-07-27 _description.text ; This category is parent of all other categories in the DDLm dictionary. ; _name.object_id ATTRIBUTES save_ #============================================================================ save_ALIAS _definition.id ALIAS _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The attributes used to specify the aliased names of definitions. ; _name.category_id ATTRIBUTES _name.object_id ALIAS _category.key_id '_alias.definition_id' loop_ _category_key.name '_alias.definition_id' save_ save_alias.definition_id _definition.id '_alias.definition_id' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Identifier tag of an aliased definition. ; _name.category_id alias _name.object_id definition_id _type.purpose Key _type.source Assigned _type.container Single _type.contents Tag save_ save_alias.deprecation_date _definition.id '_alias.deprecation_date' _definition.class Attribute _definition.update 2013-09-08 _description.text ; Date that the aliased tag was deprecated as a definition tag. ; _name.category_id alias _name.object_id deprecation_date _type.purpose Audit _type.source Assigned _type.container Single _type.contents Date save_ save_alias.dictionary_uri _definition.id '_alias.dictionary_uri' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Dictionary URI in which the aliased definition belongs. ; _name.category_id alias _name.object_id dictionary_uri _type.purpose Identify _type.source Assigned _type.container Single _type.contents Uri save_ #============================================================================ save_CATEGORY _definition.id CATEGORY _definition.scope Category _definition.class Set _definition.update 2013-09-08 _description.text ; The attributes used to specify the properties of a "category" of data items. ; _name.category_id ATTRIBUTES _name.object_id CATEGORY save_ save_category.key_id _definition.id '_category.key_id' _definition.class Attribute _definition.update 2011-07-27 _description.text ; Tag of a single data item in a Loop category which is the generic key to access other items in the category. The value of this item must be unique in order to provide unambiguous access to a packet (row) in the table of values. ; _name.category_id category _name.object_id key_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Tag save_ #============================================================================ save_CATEGORY_KEY _definition.id CATEGORY_KEY _definition.scope Category _definition.class Loop _definition.update 2014-09-18 _description.text ; The attributes used to specify (possibly multiple) keys for a given category. ; _name.category_id CATEGORY _name.object_id CATEGORY_KEY _category.key_id '_category_key.name' loop_ _category_key.name '_category_key.name' save_ save_category_key.name _definition.id '_category_key.name' _definition.class Attribute _definition.update 2014-09-18 _description.text ; Tag(s) that together constitute the generic key to access other items in a Loop category. The value of items in this loop must be unique, so that unambiguous access to a packet (row) in the table of values is possible. ; _name.category_id category_key _name.object_id name _type.purpose Identify _type.source Assigned _type.container Single _type.contents Tag save_ #============================================================================ save_DEFINITION _definition.id DEFINITION _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; The attributes for classifying dictionary definitions. ; _name.category_id ATTRIBUTES _name.object_id DEFINITION save_ save_definition.class _definition.id '_definition.class' _definition.class Attribute _definition.update 2013-03-08 _description.text ; The nature and the function of a definition or definitions. ; _name.category_id definition _name.object_id class _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Attribute ; Item used as an attribute in the definition of other data items in DDLm dictionaries. These items never appear in data instance files. ; Functions ; Category of items that are transient function definitions used only in dREL methods scripts. These items never appear in data instance files. ; Datum ; Item defined in a domain-specific dictionary. These items appear only in data instance files. ; Head ; Category of items that is the parent of all other categories in the dictionary. ; Loop ; Category of items that in a data file must reside in a loop-list with a key item defined. ; Set ; Category of items that form a set (but not a loopable list). These items may be referenced as a class of items in a dREL methods expression. ; Ref-loop ; A category containing one item that identifies the a category of items that is repeated in a sequence of save frames. The item, which is specifies as a as a Ref-table value (see type.container), is looped. This construction is for loop categories that contain child categories. If in the instance file, the child items have only one set of values, the Ref-loop item need not be used and child items need not be placed in a save frame. ; _enumeration.default Datum save_ save_definition.id _definition.id '_definition.id' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Identifier name of the Item or Category definition contained within a save frame. ; _name.category_id definition _name.object_id id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Tag save_ save_definition.scope _definition.id '_definition.scope' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The extent to which a definition affects other definitions. ; _name.category_id definition _name.object_id scope _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Dictionary 'applies to all defined items in the dictionary' Category 'applies to all defined items in the category' Item 'applies to a single item definition' _enumeration.default Item save_ save_definition.update _definition.id '_definition.update' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The date that a definition was last changed. ; _name.category_id definition _name.object_id update _type.purpose Audit _type.source Assigned _type.container Single _type.contents Date save_ save_definition.xref_code _definition.id '_definition.xref_code' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Code identifying the equivalent definition in the dictionary referenced by the DICTIONARY_XREF attributes. ; _name.category_id definition _name.object_id xref_code _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code save_ #============================================================================ save_DESCRIPTION _definition.id DESCRIPTION _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; The attributes of descriptive (non-machine parseable) parts of definitions. ; _name.category_id ATTRIBUTES _name.object_id DESCRIPTION save_ save_description.common _definition.id '_description.common' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Commonly-used identifying name for the item. ; _name.category_id description _name.object_id common _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text _description.common 'common name' save_ save_description.key_words _definition.id '_description.key_words' _definition.class Attribute _definition.update 2013-03-06 _description.text ; List of key-words categorising the item. ; _name.category_id description _name.object_id key_words _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text _description.common 'key words' save_ save_description.text _definition.id '_description.text' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The text description of the defined item. ; _name.category_id description _name.object_id text _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text _description.common description save_ #============================================================================ save_DESCRIPTION_EXAMPLE _definition.id DESCRIPTION_EXAMPLE _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The attributes of descriptive (non-machine parseable) examples of values of the defined items. ; _name.category_id DESCRIPTION _name.object_id DESCRIPTION_EXAMPLE _category.key_id '_description_example.case' loop_ _category_key.name '_description_example.case' save_ save_description_example.case _definition.id '_description_example.case' _definition.class Attribute _definition.update 2013-03-08 _description.text ; An example case of the defined item. ; _name.category_id description_example _name.object_id case _type.purpose Key _type.source Assigned _type.container Single _type.contents Implied save_ save_description_example.detail _definition.id '_description_example.detail' _definition.class Attribute _definition.update 2006-11-16 _description.text ; A description of an example case for the defined item. ; _name.category_id description_example _name.object_id detail _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text save_ #============================================================================ save_DICTIONARY _definition.id DICTIONARY _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; Attributes for identifying and registering the dictionary. The items in this category are NOT used as attributes of INDIVIDUAL data items. ; _name.category_id ATTRIBUTES _name.object_id DICTIONARY save_ save_dictionary.class _definition.id '_dictionary.class' _definition.class Attribute _definition.update 2012-05-07 _description.text ; The nature, or field of interest, of data items defined in the dictionary. ; _name.category_id dictionary _name.object_id class _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Reference 'DDLm reference attribute definitions' Instance 'domain-specific data instance definitions' Template 'domain-specific attribute/enumeration templates' Function 'domain-specific method function scripts' _enumeration.default Instance save_ save_dictionary.date _definition.id '_dictionary.date' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The date that the last dictionary revision took place. ; _name.category_id dictionary _name.object_id date _type.purpose Audit _type.source Assigned _type.container Single _type.contents Date save_ save_dictionary.ddl_conformance _definition.id '_dictionary.ddl_conformance' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The version number of the DDL dictionary that this dictionary conforms to. ; _name.category_id dictionary _name.object_id ddl_conformance _type.purpose Audit _type.source Assigned _type.container Single _type.contents Version save_ save_dictionary.namespace _definition.id '_dictionary.namespace' _definition.class Attribute _definition.update 2006-12-05 _description.text ; The namespace code that may be prefixed (with a trailing colon ":") to an item tag defined in the defining dictionary when used in particular applications. Because tags must be unique, namespace codes are unlikely to be used in data files. ; _name.category_id dictionary _name.object_id namespace _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code save_ save_dictionary.title _definition.id '_dictionary.title' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The common title of the dictionary. Will usually match the name attached to the data_ statement of the dictionary file. ; _name.category_id dictionary _name.object_id title _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code save_ save_dictionary.uri _definition.id '_dictionary.uri' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The universal resource indicator of this dictionary. ; _name.category_id dictionary _name.object_id uri _type.purpose Identify _type.source Assigned _type.container Single _type.contents Uri save_ save_dictionary.version _definition.id '_dictionary.version' _definition.class Attribute _definition.update 2006-11-16 _description.text ; A unique version identifier for the dictionary. ; _name.category_id dictionary _name.object_id version _type.purpose Audit _type.source Assigned _type.container Single _type.contents Version save_ #============================================================================ save_DICTIONARY_AUDIT _definition.id DICTIONARY_AUDIT _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Attributes for identifying and registering the dictionary. The items in this category are NOT used as attributes of individual data items. ; _name.category_id DICTIONARY _name.object_id DICTIONARY_AUDIT _category.key_id '_dictionary_audit.version' loop_ _category_key.name '_dictionary_audit.version' save_ save_dictionary_audit.date _definition.id '_dictionary_audit.date' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The date of each dictionary revision. ; _name.category_id dictionary_audit _name.object_id date _type.purpose Audit _type.source Assigned _type.container Single _type.contents Date save_ save_dictionary_audit.revision _definition.id '_dictionary_audit.revision' _definition.class Attribute _definition.update 2011-06-27 _description.text ; A description of the revision applied for the _dictionary_audit.version. ; _name.category_id dictionary_audit _name.object_id revision _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text save_ save_dictionary_audit.version _definition.id '_dictionary_audit.version' _definition.class Attribute _definition.update 2011-06-27 _description.text ; A unique version identifier for each revision of the dictionary. ; _name.category_id dictionary_audit _name.object_id version _type.purpose Key _type.source Assigned _type.container Single _type.contents Version save_ #============================================================================ save_DICTIONARY_VALID _definition.id DICTIONARY_VALID _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Data items which are used to specify the contents of definitions in the dictionary in terms of the _definition.scope and the required and prohibited attributes. ; _name.category_id DICTIONARY _name.object_id DICTIONARY_VALID _category.key_id '_dictionary_valid.application' loop_ _category_key.name '_dictionary_valid.application' save_ save_dictionary_valid.application _definition.id '_dictionary_valid.application' _definition.class Attribute _definition.update 2013-02-12 _description.text ; Provides the information identifying the definition scope ( from the _definition.scope enumeration list) and the validity options (from the _dictionary_valid.option enumeration list), as a two element list. This list signals the validity of applying the attributes given in _dictionary_valid.attributes. ; _name.category_id dictionary_valid _name.object_id application _type.purpose Key _type.source Assigned _type.container List _type.contents Code _type.dimension [2] loop_ _method.purpose _method.expression Definition ; _dictionary_valid.application = [_dictionary_valid.scope,_dictionary_valid.option] ; save_ save_dictionary_valid.attributes _definition.id '_dictionary_valid.attributes' _definition.class Attribute _definition.update 2013-03-06 _description.text ; A list of the attribute names and categories that are assessed for application in the item, category and dictionary definitions. ; _name.category_id dictionary_valid _name.object_id attributes _type.purpose Audit _type.source Assigned _type.container List _type.contents Name _type.dimension [] save_ save_dictionary_valid.scope _definition.id '_dictionary_valid.scope' _definition.class Attribute _definition.update 2015-01-28 _description.text ; The scope to which the specified restriction on usable attributes applies. The available scopes must match those given in _definition.scope. ; _name.category_id dictionary_valid _name.object_id scope _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Dictionary 'restriction applies to dictionary definition frame' Category 'restriction applies to category definition frame' Item 'restriction applies to item definition frame' save_ save_dictionary_valid.option _definition.id '_dictionary_valid.option' _definition.class Attribute _definition.update 2013-03-06 _description.text ; Option codes for applicability of attributes in definitions. ; _name.category_id dictionary_valid _name.object_id option _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Mandatory 'attribute must be present in definition frame' Recommended 'attribute is usually in definition frame' Prohibited 'attribute must not be used in definition frame' _enumeration.default Recommended save_ #============================================================================ save_DICTIONARY_XREF _definition.id DICTIONARY_XREF _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Data items which are used to cross reference other dictionaries that have defined the same data items. Data items in this category are NOT o used as attributes of individual data items. ; _name.category_id DICTIONARY _name.object_id DICTIONARY_XREF _category.key_id '_dictionary_xref.code' loop_ _category_key.name '_dictionary_xref.code' save_ save_dictionary_xref.code _definition.id '_dictionary_xref.code' _definition.class Attribute _definition.update 2006-11-27 _description.text ; A code identifying the cross-referenced dictionary. ; _name.category_id dictionary_xref _name.object_id code _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_dictionary_xref.date _definition.id '_dictionary_xref.date' _definition.class Attribute _definition.update 2011-06-27 _description.text ; Date of the cross-referenced dictionary. ; _name.category_id dictionary_xref _name.object_id date _type.purpose Audit _type.source Assigned _type.container Single _type.contents Date save_ save_dictionary_xref.format _definition.id '_dictionary_xref.format' _definition.class Attribute _definition.update 2011-06-27 _description.text ; Format of the cross referenced dictionary. ; _name.category_id dictionary_xref _name.object_id format _type.purpose Audit _type.source Assigned _type.container Single _type.contents Text save_ save_dictionary_xref.name _definition.id '_dictionary_xref.name' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The name and description of the cross-referenced dictionary. ; _name.category_id dictionary_xref _name.object_id name _type.purpose Audit _type.source Assigned _type.container Single _type.contents Text save_ save_dictionary_xref.uri _definition.id '_dictionary_xref.uri' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The source URI of the cross referenced dictionary data. ; _name.category_id dictionary_xref _name.object_id uri _type.purpose Audit _type.source Assigned _type.container Single _type.contents Uri save_ #============================================================================ save_ENUMERATION _definition.id ENUMERATION _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; The attributes for restricting the values of defined data items. ; _name.category_id ATTRIBUTES _name.object_id ENUMERATION save_ save_enumeration.def_index_id _definition.id '_enumeration.def_index_id' _definition.class Attribute _definition.update 2012-05-07 _description.text ; Specifies the data name with a value used as an index to the DEFAULT enumeration list (in category enumeration_default) in order to select the default enumeration value for the defined item. The value of the identified data item must match one of the _enumeration_default.index values. ; _name.category_id enumeration _name.object_id def_index_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Tag save_ save_enumeration.default _definition.id '_enumeration.default' _definition.class Attribute _definition.update 2013-03-08 _description.text ; The default value for the defined item if it is not specified explicitly. ; _name.category_id enumeration _name.object_id default _type.purpose Encode _type.source Assigned _type.container Single _type.contents Implied save_ save_enumeration.mandatory _definition.id '_enumeration.mandatory' _definition.class Attribute _definition.update 2012-05-07 _description.text ; Yes or No flag on whether the enumerate states specified for an item in the current definition (in which item appears) MUST be used on instantiation. ; _name.category_id enumeration _name.object_id mandatory _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Yes 'Use of state is mandatory' No 'Use of state is unnecessary' _enumeration.default Yes save_ save_enumeration.range _definition.id '_enumeration.range' _definition.class Attribute _definition.update 2013-04-17 _description.text ; The inclusive range of values "from:to" allowed for the defined item. ; _name.category_id enumeration _name.object_id range _type.purpose Encode _type.source Assigned _type.container Single _type.contents Range save_ #============================================================================ save_ENUMERATION_DEFAULT _definition.id ENUMERATION_DEFAULT _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Loop of pre-determined default enumeration values indexed to a data item by the item _enumeration.def_index_id. ; _name.category_id ENUMERATION _name.object_id ENUMERATION_DEFAULT _category.key_id '_enumeration_default.index' loop_ _category_key.name '_enumeration_default.index' save_ save_enumeration_default.index _definition.id '_enumeration_default.index' _definition.class Attribute _definition.update 2013-04-17 _description.text ; Index key in the list default values referenced to by the value of _enumeration.def_index_id . ; _name.category_id enumeration_default _name.object_id index _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_enumeration_default.value _definition.id '_enumeration_default.value' _definition.class Attribute _definition.update 2013-04-17 _description.text ; Default enumeration value in the list referenced by the value of _enumeration.def_index_id. The reference index key is given by the value of _enumeration_default.index value. ; _name.category_id enumeration_default _name.object_id value _type.purpose Encode _type.source Assigned _type.container Single _type.contents Implied save_ #============================================================================ save_ENUMERATION_SET _definition.id ENUMERATION_SET _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Attributes of data items which are used to define a set of unique pre-determined values. ; _name.category_id ENUMERATION _name.object_id ENUMERATION_SET _category.key_id '_enumeration_set.state' loop_ _category_key.name '_enumeration_set.state' save_ save_enumeration_set.detail _definition.id '_enumeration_set.detail' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The meaning of the code (identified by _enumeration_set.state) in terms of the value of the quantity it describes. ; _name.category_id enumeration_set _name.object_id detail _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text save_ save_enumeration_set.state _definition.id '_enumeration_set.state' _definition.class Attribute _definition.update 2011-06-27 _description.text ; Permitted value state for the defined item. ; _name.category_id enumeration_set _name.object_id state _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_enumeration_set.table_id _definition.id '_enumeration_set.table_id' _definition.class Attribute _definition.update 2011-08-02 _description.text ; Permitted id codes in the defined TABLE item {":,...}. ; _name.category_id enumeration_set _name.object_id table_id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_enumeration_set.xref_code _definition.id '_enumeration_set.xref_code' _definition.class Attribute _definition.update 2011-06-27 _description.text ; Identity of the equivalent item in the dictionary referenced by the DICTIONARY_XREF attributes. ; _name.category_id enumeration_set _name.object_id xref_code _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code save_ save_enumeration_set.xref_dictionary _definition.id '_enumeration_set.xref_dictionary' _definition.class Attribute _definition.update 2011-06-27 _description.text ; Code identifying the dictionary in the DICTIONARY_XREF list. ; _name.category_id enumeration_set _name.object_id xref_dictionary _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code save_ #============================================================================ save_IMPORT _definition.id IMPORT _definition.scope Category _definition.class Set _definition.update 2011-06-27 _description.text ; Used to import the values of specific attributes from other dictionary definitions within and without the current dictionary. ; _name.category_id ATTRIBUTES _name.object_id IMPORT save_ save_import.file_id _definition.id '_import.file_id' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The file name/URI of the source dictionary ; _name.category_id import _name.object_id file_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Uri save_ save_import.frame_id _definition.id '_import.frame_id' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The framecode of the definition frame to be imported. ; _name.category_id import _name.object_id frame_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Code save_ save_import.get _definition.id '_import.get' _definition.class Attribute _definition.update 2013-03-08 _description.text ; A table of attributes defined individually in the category IMPORT, used to import definitions from other dictionaries. ; _name.category_id import _name.object_id get _type.purpose Import _type.source Assigned _type.container Table _type.contents List(Code) _type.dimension [{}] loop_ _enumeration_set.state _enumeration_set.detail _enumeration_set.table_id 1 'filename/URI of source dictionary' file 2 'save framecode of source definition' save 3 'mode for including save frames' mode 4 'option for duplicate entries' dupl 5 'option for missing duplicate entries' miss loop_ _method.purpose _method.expression Evaluation ; With i as import _import.get = [{"file":i.file_id, "save":i.frame_id, "mode":i.mode, "dupl":i.if_dupl, "miss":i.if_miss}] ; save_ save_import.if_dupl _definition.id '_import.if_dupl' _definition.class Attribute _definition.update 2012-10-16 _description.text ; Code identifying the action taken if the requested definition block already exists within the importing dictionary. ; _name.category_id import _name.object_id if_dupl _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Ignore 'ignore imported definitions if id conflict' Replace 'replace existing with imported definitions' Exit 'issue error exception and exit' _enumeration.default Exit save_ save_import.if_miss _definition.id '_import.if_miss' _definition.class Attribute _definition.update 2012-10-16 _description.text ; Code identifying the action taken if the requested definition block is missing from the source dictionary. ; _name.category_id import _name.object_id if_miss _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Ignore 'ignore import' Exit 'issue error exception and exit' _enumeration.default Exit save_ save_import.mode _definition.id '_import.mode' _definition.class Attribute _definition.update 2011-10-16 _description.text ; Code identifying how a definition save frame is to be imported. "Full" imports the entire definition frame including the leading and trailing save statements. "Contents" imports only the lines within the save frame. ; _name.category_id import _name.object_id mode _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Full 'import requested definition with frame' Contents 'import contents of requested defn frame' _enumeration.default Contents save_ #============================================================================ save_LOOP _definition.id LOOP _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; Attributes for looped lists. ; _name.category_id ATTRIBUTES _name.object_id LOOP save_ save_loop.level _definition.id '_loop.level' _definition.class Attribute _definition.update 2012-05-07 _description.text ; Specifies the level of the loop structure in which a defined item must reside if it used in a looped list. ; _name.category_id loop _name.object_id level _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _enumeration.default 1 _enumeration.range 1: save_ #============================================================================ save_METHOD _definition.id METHOD _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Methods used for evaluating, validating and defining items. ; _name.category_id ATTRIBUTES _name.object_id METHOD _category.key_id '_method.purpose' loop_ _category_key.name '_method.purpose' save_ save_method.expression _definition.id '_method.expression' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The method expression for the defined item. ; _name.category_id method _name.object_id expression _type.purpose Method _type.source Assigned _type.container Single _type.contents Text save_ save_method.purpose _definition.id '_method.purpose' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The purpose and scope of the method expression. ; _name.category_id method _name.object_id purpose _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Evaluation 'method evaluates an item from related item values' Definition 'method generates attribute value(s) in the definition' Validation 'method compares an evaluation with existing item value' _enumeration.default Evaluation save_ #============================================================================ save_NAME _definition.id NAME _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; Attributes for identifying items and item categories. ; _name.category_id ATTRIBUTES _name.object_id NAME save_ save_name.category_id _definition.id '_name.category_id' _definition.class Attribute _definition.update 2011-07-27 _description.text ; The name of the category in which a category or item resides. ; _name.category_id name _name.object_id category_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Name save_ save_name.linked_item_id _definition.id '_name.linked_item_id' _definition.class Attribute _definition.update 2011-12-08 _description.text ; Dataname of an equivalent item in another category which has a common set of values, or, in the definition of a type Su item is the name of the associated Measurement item to which the standard uncertainty applies. ; _name.category_id name _name.object_id linked_item_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Tag save_ save_name.object_id _definition.id '_name.object_id' _definition.class Attribute _definition.update 2011-07-27 _description.text ; The object name of a category or name unique within the category or family of categories. ; _name.category_id name _name.object_id object_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Name save_ #============================================================================ save_TYPE _definition.id TYPE _definition.scope Category _definition.class Set _definition.update 2011-06-26 _description.text ; Attributes which specify the 'typing' of data items. ; _name.category_id ATTRIBUTES _name.object_id TYPE save_ save_type.container _definition.id '_type.container' _definition.class Attribute _definition.update 2013-04-07 _description.text ; The CONTAINER type of the defined data item value. ; _name.category_id type _name.object_id container _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Single 'single value' Multiple 'values as List or by boolean ,|&!* or range : ops' List '''ordered set of values bounded by [] and separated by commas. Elements need not be of same contents type.''' Array '''ordered set of numerical values bounded by [] and separated by commas. Operations across arrays are equivalent to operations across elements of the Array.''' Matrix '''ordered set of numerical values for a tensor bounded by [] and separated by commas. Tensor operations such as dot and cross products, are valid cross matrix objects.''' Table 'id:value elements bounded by {}; separated by commas' Ref-table '''a STAR construction with key:value elements bounded by ${..}$ and separated by commas. The id tags below are privileged and optional. source - filename or URI block - data blockname frame - framecode or [framecode,framecode,..] item - dataname or [dataname,dataname,..] key - key value if item is in a list''' _enumeration.default Single save_ save_type.contents _definition.id '_type.contents' _definition.class Attribute _definition.update 2013-04-24 _description.text ; Syntax of the value elements within the container type. This may be a single enumerated code, or, in the case of a list, a comma-delimited sequence of codes, or, if there are alternate types, a boolean-linked (or range) sequence of codes. The typing of elements is determined by the replication of the minimum set of states declared. ; _name.category_id type _name.object_id contents _type.purpose State _type.source Assigned _type.container Multiple _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Text 'case-sens strings or lines of STAR characters' Code 'case-insens contig. string of STAR characters' Name 'case-insens contig. string of alpha-num chars or underscore' Tag 'case-insens contig. STAR string with leading underscore' Filename 'case-sens string indentifying an external file' Uri 'case-sens string as universal resource indicator of a file' Date 'ISO standard date format --
' Version 'version digit string of the form ..' Dimension 'integer limits of an Array/Matrix/List in square brackets' Range 'inclusive range of numerical values min:max' Count 'unsigned integer number' Index 'unsigned non-zero integer number' Integer 'positive or negative integer number' Real 'floating-point real number' Imag 'floating-point imaginary number' Complex 'complex number +j' Binary 'binary number \b' Hexadecimal 'hexadecimal number \x' Octal 'octal number \o' Implied 'implied by the context of the attribute' _enumeration.default Text loop_ _description_example.case _description_example.detail "Integer" 'content is a single or multiple integer(s)' "Real,Integer" 'List elements of a real number and an integer' "List(Real,Code)" 'List of Lists of a real number and a code' "Text|Real" 'content is either text OR a real number' save_ save_type.dimension _definition.id '_type.dimension' _definition.class Attribute _definition.update 2013-04-17 _description.text ; The dimensions of a list or matrix of elements as a text string within bounding square brackets. ; _name.category_id type _name.object_id dimension _type.purpose Encode _type.source Assigned _type.container Single _type.contents Dimension loop_ _description_example.case _description_example.detail "[3,3]" '3x3 matrix of elements' "[6]" 'list of 6 elements' "[]" 'unknown number of list elements' save_ save_type.purpose _definition.id '_type.purpose' _definition.class Attribute _definition.update 2013-03-06 _description.text ; The primary purpose or function the defined data item serves in a dictionary or a specific data instance. ; _name.category_id type _name.object_id purpose _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Import ; >>> Applied ONLY in the DDLm Reference Dictionary <<< Used to type the SPECIAL attribute "_import.get" that is present in dictionaries to instigate the importation of external dictionary definitions. ; Method ; >>> Applied ONLY in the DDLm Reference Dictionary <<< Used to type the attribute "_method.expression" that is present in dictionary definitions to provide the text method expressing the defined item in terms of other defined items. ; Audit ; >>> Applied ONLY in the DDLm Reference Dictionary <<< Used to type attributes employed to record the audit definition information (creation date, update version and cross reference codes) of items, categories and files. ; Identify ; >>> Applied ONLY in the DDLm Reference Dictionary <<< Used to type attributes that identify an item tag (or part thereof), save frame or the URI of an external file. ; Extend ; *** Used to EXTEND the DDLm Reference Dictionary *** Used in a definition, residing in the "extensions" save frame of a domain dictionary, to specify a new enumeration state using an Evaluation method. ; Describe ; Used to type items with values that are descriptive text intended for human interpretation. ; Encode ; Used to type items with values that are text or codes that are formatted to be machine parsible. ; State ; Used to type items with values that are restricted to codes present in their "enumeration_set.state" lists. ; Key ; Used to type an item with a value that is unique within the looped list of these items, and may be used as a reference "key" to identify a specific packet of items within the category. ; Link ; Used to type an item with a value that is unique within a looped list of items belonging to another category. The definition of this item must contain the attribute "_name.linked_item_id" specifying the data name of the key item for this list. The defined item represents a a foreign key linking packets in this category list to packets in another category. ; Composite ; Used to type items with value strings composed of separate parts. These will usually need to be separated and parsed for complete interpretation and application. ; Number ; Used to type items that are numerical and exact (i.e. no standard uncertainty value). ; Measurand ; Used to type an item with a numerically estimated value that has been recorded by measurement or derivation. This value must be accompanied by its standard uncertainty (SU) value, expressed either as: 1) appended integers, in parentheses (), at the precision of the trailing digits, or 2) a separately defined item with the same name as the measurand item but with an additional suffix '_su'. ; SU ; Used to type an item with a numerical value that is the standard uncertainty of an item with the identical name except for the suffix '_su'. The definition of an SU item must include the attribute "_name.linked_item_id" which explicitly identifies the associated measurand item. ; _enumeration.default Describe save_ save_type.source _definition.id '_type.source' _definition.class Attribute _definition.update 2013-04-16 _description.text ; The origin or source of the defined data item, indicating by what recording process it has been added to the domain instance. ; _name.category_id type _name.object_id source _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Recorded ; A value (numerical or otherwise) recorded by observation or measurement during the experimental collection of data. This item is PRIMITIVE. ; Assigned ; A value (numerical or otherwise) assigned as part of the data collection, analysis or modelling required for a specific domain instance. These assignments often represent a decision made that determines the course of the experiment (and therefore may be deemed PRIMITIVE) or a particular choice in the way the data was analysed (and therefore may be considered NOT PRIMITIVE). ; Related ; A value or tag used in the construction of looped lists of data. Typically identifying an item whose unique value is the reference key for a loop category and/or an item which as values in common with those of another loop category and is considered a Link between these lists. ; Derived ; A quantity derived from other data items within the domain instance. This item is NOT PRIMITIVE. ; _enumeration.default Selected save_ #============================================================================ save_UNITS _definition.id UNITS _definition.scope Category _definition.class Set _definition.update 2013-03-06 _description.text ; The attributes for specifying units of measure. ; _name.category_id ATTRIBUTES _name.object_id UNITS save_ save_units.code _definition.id '_units.code' _definition.class Attribute _definition.update 2012-01-25 _description.text ; A code which identifies the units of measurement. ; _name.category_id units _name.object_id code _type.purpose State _type.source Assigned _type.container Single _type.contents Code _enumeration.default Arbitrary _import.get [{'save':units_code 'file':templ_enum.cif}] save_ #============================================================================= # The attribute validation criteria for application to a domain dictionary #============================================================================ loop_ _dictionary_valid.application _dictionary_valid.attributes [Dictionary Mandatory] ['_dictionary.title' '_dictionary.class' '_dictionary.version' '_dictionary.date' '_dictionary.uri' '_dictionary.ddl_conformance' '_dictionary.namespace'] [Dictionary Recommended] ['_description.text' '_dictionary_audit.version' '_dictionary_audit.date' '_dictionary_audit.revision'] [Dictionary Prohibited] [ALIAS CATEGORY DEFINITION ENUMERATION LOOP METHOD NAME TYPE UNITS] [Category Mandatory] ['_definition.id' '_definition.scope' '_definition.class' '_name.category_id' '_name.object_id'] [Category Recommended] ['_category.key_id' '_category_key.name' '_description.text'] [Category Prohibited] [ALIAS DICTIONARY ENUMERATION IMPORT LOOP TYPE UNITS] [Item Mandatory] ['_definition.id' '_definition.update' '_name.object_id' '_name.category_id' '_type.container' '_type.contents'] [Item Recommended] ['_definition.scope' '_definition.class' '_type.source' '_type.purpose' '_description.text' '_description.common'] [Item Prohibited] [CATEGORY DICTIONARY] #============================================================================= # The dictionary's audit trail and creation history. #============================================================================ loop_ _dictionary_audit.version _dictionary_audit.date _dictionary_audit.revision 3.3.00 2004-11-09 ; Change definition.import_id to definition_import.id in many defs. Insert category DEFINITION_IMPORT and the items .id, .conflict, .protocol and .source. ; 3.3.01 2004-11-10 ; Make further changes to the DEFINITION_IMPORT definitions and introduce the DEFINITION_TEMPLATE category. ; 3.3.02 2004-11-11 ; Introduce an IMPORT category containing IMPORT_DICTIONARY, IMPORT_DEFINITION, IMPORT_CATEGORY, IMPORT_ATTRIBUTE. Change DEFINITION_TEMPLATE to IMPORT_TEMPLATE. ; 3.3.03 2004-11-12 ; Major changes to all the new attributes. Introduce categories DEFINITION_CONTEXT. ; 3.3.04 2004-11-13 ; Cleaned up the IMPORT changes and cases of enumerates. ; 3.3.05 2004-11-16 ; Further changes to IMPORT definitions. ; 3.3.06 2004-11-18 ; Some minor correction of typos ; 3.3.07 2005-11-22 ; Changed _dictionary.name to _dictionary.filename Changed _dictionary_xref.name to _dictionary_xref.filename Added _dictionary.title to describe the common name of the dictionary ; 3.3.08 2005-12-12 ; Changed ddl to ddl_attr Added Template and Function to _dictionary.class ; 3.3.09 2006-02-02 ; Add the definition of _dictionary_xref.source. ; 3.3.10 2006-02-07 ; Add import attribute definitions ; 3.4.01 2006-02-12 ; Remove save frames from dictionary attributes. Change the attribute _dictionary.parent_name to _dictionary.parent_id ; 3.4.02 2006-02-16 ; In the import_*.conflict definitions change the enumeration state Unique to Ignore, and change the default state to Error. In the import_*.missing definitions change default enumeration state to Error. ; 3.5.01 2006-03-07 ; Structural changes to the file to conform with the import model 3. Move the template file for *.relational_id to com_att.dic Change all references to *.relational_id into the tuple format. Move the _codes_ddl.units_code to enum_set.dic and insert the import_enum_set.id tuples. ; 3.5.02 2006-03-22 ; Rename _enumeration.default_index_id to _enumeration.def_index_id. Correct the attributes _enumeration_default.index and *.value. ; 3.5.03 2006-05-09 ; Reword many of the import attributes. Correct the tuple description for import_dictionary. Insert all of the definitions for import_defaults attributes. Update _dictionary.class definition - change "Template" to "Import". Remove _enumeration.scope "open" from _definition_context.domain. ; 3.6.01 2006-06-16 ; Major revamp of TYPE attributes... changed: _type.value to _type.contents and expand enumeration list. _type.purpose has new role and different enumeration states. _name.object_id changed to _name.object_id. _enumeration_set.code becomes _enumeration_set.state. Changed the _type.value (now .contents) states to match expanded list. Added _dictionary.ddl_conformance attribute. Changed _category.join_set_id to _category.join_cat_id. Remove _enumeration.scope definition. ; 3.6.02 2006-06-17 ; Change the states of _type.purpose. ; 3.6.03 2006-06-18 ; Correct _type.contents value in import_dictionary.id. ; 3.6.04 2006-06-20 ; Change state 'Point' to 'Link' in _type.contents definition. Add Formula to _type.contents ; 3.6.05 2006-06-27 ; Change all IMPORT attributes and apply. Add _dictionary.namespace attribute and apply. Add states to _definition.class and apply. Add _enumeration_set.scope. Add .context to ENUMERATE_SET, ENUMERATE_DEFAULT, DESCRIPTION_EXAMPLE ; 3.6.06 2006-07-18 ; Change the descriptions of the _type.container states. The _enumeration_set.scope removed (enumeration.mandatory used). In _type_array.dimension change _type.contents to List. ; 3.6.07 2006-08-30 ; Change 'att' to 'sta' in the imports of _type.contents and _units.code. Replace states 'vector' and 'matrix' in _type.container with 'array'. In _type.purpose change 'model' to 'assigned'; 'observe' to 'observed'; and 'measure' to 'measured'. ; 3.6.08 2006-08-31 ; Remove the category TYPE_ARRAY and insert _type.dimension Replace _description.compact with _description.common Replace _description.abbreviated with _description.key_words ; 3.6.09 2006-10-31 ; Remove all attributes and categories referring to 'context'. ; 3.6.10 2006-11-09 ; Replace _method.id with method.purpose. Redefine the DICTIONARY_VALID values. ; 3.7.01 2006-11-16 ; Apply _definition.scope changes. Add _category.parent_join. Add _dictionary.xref_code. Add _enumeration_set.xref_dictionary. Remove all relational keys. ; 3.7.02 2006-12-05 ; Rewording of description.text in DDL_ATTR and definition.namespace Rewording of category_mandatory.item_id Reworded descriptions of definition.class descriptions. Removed dictionary.filename. Corrected examples in type.dimension. Remove dictionary.parent_id and dictionary.parent_uri. ; 3.7.03 2006-12-21 ; Default for _category.parent_join is now "No" ; 3.7.04 2007-02-06 ; Change _category_key.item_id to _category_key.generic Add _category_key.primitive ; 3.7.05 2007-02-08 ; Change the _type.purpose of _category_key.generic and .primitive to Identify ; 3.7.06 2007-03-18 ; Change the description for _name.linked_item_id ; 3.7.07 2007-10-11 ; Correct the _type.dimension assignments to [n[m]]. Remove _type_array.dimension from _type.dimension definition. ; 3.7.08 2008-01-17 ; Change 'Definition' to 'Evaluation' in import_list.id. Changed import.scope entries to leading uc character. ; 3.7.09 2008-02-12 ; Change 'Itm' to 'Def' in import.scope. ; 3.7.10 2008-03-28 ; Update the definition of _type.dimension. ; 3.7.11 2008-05-18 ; Changed 2 type.contents values from "Implied" to "Inherited" Change import_list.id to be ((.....)) ; 3.7.12 2008-08-05 ; Correct _type.dimension definition. ; 3.7.13 2011-01-27 ; Change definition scope of Head category to "Dictionary" Remove all tabs and replace with blank string ; 3.7.14 2011-03-25 ; In the attribute import_list.id Change _type.contents Tuple(Code,Tag,Uri,Code,Code) To _type.contents Tuple(Code,Ctag,Uri,Code,Code) In the attribute import.block Change _type.contents Tag To _type.contents Ctag And change the case examples ; 3.8.01 2011-06-07 ; Remove the Tuple and Array enumerations from _type.container Change category class enumeration from List to Loop; and change all invocations of _category.class in the definitions Introduce nested save frames for expressing nested categories. ; 3.8.02 2011-06-21 ; Reconfigure _dictionary_valid attribures into lists, and reset the attribute application criteria at the rear of the DDL dictionary. ; 3.8.03 2011-06-22 ; Change IMPORT_LIST to IMPORT_TABLE. Change the IMPORT arguments to match this. Change the import_list.id invocations to import_table equivalents. Add _enumeration_set.table_tag. ; 3.8.04 2011-06-23 ; Remove IMPORT_TABLE. Change the IMPORT to a set category. Insert a import.get attribute to replace import_table.id Rename the DDL_ATTR category as ATTRIBUTES ; 3.8.05 2011-06-27 ; Change the _name.category_id value to reflect the parent category. ; 3.8.06 2011-06-29 ; Change Reference in _type.purpose to Ref-key ; 3.8.07 2011-06-30 ; Change Reference in _definition.class to Ref-loop. Remove import from type.contents and insert enumeration_set list. Insert name.category_id into every category definition. ; 3.8.08 2011-07-28 ; Add name.category_id and name.object_id to category definitions. Remove category.parent_id from category definitions. Remove definitions for category.parent_id and the CATEGORY_KEY and CATEGORY_MANDATORY definitions. Define category.key_id ; 3.8.08 2011-08-15 ; Add the state "Extend" to the type.purpose" attribute. ; 3.9.01 2011-12-08 ; Add types "Array" and "Matrix" to type.container attribute definition. Add type "Su" to the type.purpose attribute definition. ; 3.9.02 2012-01-25 ; For import.get change the key "fram" to "save". ; 3.10.01 2012-05-07 ; Revamp the type.purpose states. Remove state "Limit" Add the new attribute type.source Change dictionary.class "Attribute" to "Reference" Removed attribute enumeration_set.construct ; 3.10.02 2012-10-16 ; Correct enum states for type.contents and type.container ; 3.10.03 2012-11-20 ; Remove "Implied" as an enumeration state for type.contents ; 3.10.04 2013-02-12 ; Added missing loop statement to methods of dictionary_valid.application. Corrected the definition of the enumeration state 'Code' in type.contents. ; 3.10.05 2013-02-22 ; Add state value to enum_set loop of import.get defn as the key ; 3.10.06 2013-02-25 ; Remove the quotes from Multiple string in type.container definition Add 'Functions' to the enumeration states of definition.class ; 3.10.07 2013-03-03 ; Added type.contents enum state "Implied" for category key definitions ; 3.10.08 2013-03-06 ; Added various attributes to conform with ALIGN requirements ; 3.11.01 2013-04-11 ; Added type.source to all definitions Change type.contents state "Table" to "Pairs" ; 3.11.02 2013-04-16 ; Removed 'Measured' as a state for type.source ; 3.11.03 2013-04-24 ; Changed type.source 'Quantity' to 'Number' or 'Encode' State 'Float' in type.contents removed. ; 3.11.04 2013-09-08 ; Attribute _alias.deprecation_date added. Attribute _category.key_list added. The attribute _category.key_list added to all Loop category defs. ; 3.11.05 2014-09-18 ; Looped category _category_key replaces _category.key_list Added _category_key.name and changed all occurrences of _category.key_list to _category_key.name Changed _type.source and _type.purpose to Recommended (JRH) ; 3.11.06 2015-01-27 ; Replaced stub category names with full category names in _name.category_id and _name.object_id. Corrected all _category.key_name to _category_key.name (JRH) ; 3.11.07 2015-01-27 ; Converted to CIF2 format using automatic tool and post-editing for presentation (JRH). ; pycifrw-4.4.6/dictionaries/dict_A000066400000000000000000000005221452033532300167720ustar00rootroot00000000000000 data_on_this_dictionary _dictionary_name dict_A _dictionary_version 1.0 data_dummy_modified _name '_dummy' _enumeration_range 0:1000 _category test data_cell_length_new _name '_cell_length_b' _enumeration_range 0:1000 _type numb _category test pycifrw-4.4.6/dictionaries/dict_B000066400000000000000000000006241452033532300167760ustar00rootroot00000000000000 data_on_this_dictionary _dictionary_name dict_b _dictionary_version 1.0 data_dummy_modified_again _name '_dummy' _type_extended integer _category test data_cell_length_ loop_ _name '_cell_length_a' '_cell_length_b' '_cell_length_c' _enumeration_range 0: _type numb _category test pycifrw-4.4.6/dictionaries/dict_C000066400000000000000000000006061452033532300167770ustar00rootroot00000000000000 data_on_this_dictionary _dictionary_name dict_C _dictionary_version 1.0 data_dummy_no_3 _name '_dummy' _type char _category test data_cell_length_ loop_ _name '_cell_length_a' '_cell_length_b' '_cell_length_c' _enumeration_range 0: _type numb _category test pycifrw-4.4.6/dictionaries/dict_official000066400000000000000000000007131452033532300203700ustar00rootroot00000000000000 data_on_this_dictionary _dictionary_name "official" _dictionary_version 1.0 data_dummy _name '_dummy' _type numb _enumeration_range 0: # i.e. any positive number _category test data_cell_length_ loop_ _name '_cell_length_a' '_cell_length_b' '_cell_length_c' _enumeration_range 0: _type numb _category test pycifrw-4.4.6/dictionaries/merge_test.cif000066400000000000000000000002321452033532300205030ustar00rootroot00000000000000### # A cif file for testing that merging works; the attributes of _dummy # vary with merge mode and the dictionary used ### data_testblock _dummy 1234.5 pycifrw-4.4.6/dictionaries/novel.dic000066400000000000000000000012451452033532300174730ustar00rootroot00000000000000############################################################# # # novel.dic: a DDL1 dictionary which uses DDL1 stuff which # is not yet found in real dictionaries # ############################################################# data_on_this_dictionary _dictionary_name anbf_novel _dictionary_version 1.0 # this tests the usage of _type_construct # we define two so that we can test simultaneously data_marriage_date _category secular _name '_marriage_date' _type char _type_construct '[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]' data_divorce_date _category secular _name '_divorce_date' _type char _type_construct '[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]' pycifrw-4.4.6/dictionaries/novel_test.cif000066400000000000000000000005131452033532300205310ustar00rootroot00000000000000################################# # # Data in this data block are # defined in novel.dic; the # purpose of this block is to test the # behaviour of otherwise unused DDL1 items # ############################################## data_novelty_block _marriage_date '1995-05-19' _divorce_date 'May 19th, 2006' #not allowed pycifrw-4.4.6/dictionaries/templ_attr.cif000066400000000000000000000670731452033532300205400ustar00rootroot00000000000000#\#CIF_2.0 ############################################################################## # # # TEMPLATE DEFINITION ATTRIBUTES DICTIONARY # # # ############################################################################## data_TEMPL_ATTR _dictionary.title TEMPL_ATTR _dictionary.class Template _dictionary.version 1.4.08 _dictionary.date 2014-06-27 _dictionary.uri www.iucr.org/cif/dic/com_att.dic _dictionary.ddl_conformance 3.11.04 _description.text ; This dictionary contains definition attribute sets that are common to other CIF dictionaries and is imported by them. ; #--------------------------------------------------------------------------- save_atom_site_label _definition.update 2012-10-16 _description.text ; This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell. It is made up of components, _atom_site.label_component_0 to *_6, which may be specified as separate data items. Component 0 usually matches one of the specified _atom_type.symbol codes. This is not mandatory if an _atom_site.type_symbol item is included in the atom site list. The _atom_site.type_symbol always takes precedence over an _atom_site.label in the identification of the atom type. The label components 1 to 6 are optional, and normally only components 0 and 1 are used. Note that components 0 and 1 are concatenated, while all other components, if specified, are separated by an underline character. Underline separators are only used if higher-order components exist. If an intermediate component is not used it may be omitted provided the underline separators are inserted. For example the label 'C233__ggg' is acceptable and represents the components C, 233, '', and ggg. Each label may have a different number of components. ; _name.linked_item_id '_atom_site.label' _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case C12 Ca3g28 Fe3+17 H*251 C_a_phe_83_a_0 Zn_Zn_301_A_0 save_ save_restr_label _definition.update 2014-06-29 _description.text ; Labels of atom sites subtending distance or angle. Atom 2 is apex. ; _name.linked_item_id '_atom_site.label' _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_atom_site_id _definition.update 2014-06-16 _description.text ; This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell. ; _name.linked_item_id '_atom_site.label' _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_rho_coeff _definition.update 2014-06-20 _description.text ; Specifies a multipole population coefficientxs P(l,m) for the atom identified in atom_rho_multipole.atom_label. ; _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real save_ save_rho_kappa _definition.update 2014-06-20 _description.text ; A radial function expansion-contraction coefficient (kappa = atom_rho_multipole_kappa.base and kappa'(l) = atom_rho_multipole_kappa.prime[l]) for the atom specified in atom_rho_multipole.atom_label. ; _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real save_ save_rho_slater _definition.update 2014-06-20 _description.text ; Items used when the radial dependence of the valence electron density, R(kappa'(l),l,r), of the atom specified in atom_rho_multipole.atom_label is expressed as a Slater-type function [Hansen & Coppens (1978), equation (3)] ; _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real save_ save_matrix_pdb _definition.update 2014-07-02 _description.text ; Element of the PDM ORIGX matrix or vector. ; _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 1.0 save_ save_matrix_w _definition.update 2014-06-27 _description.text ; Element of the matrix W defined by van Smaalen (1991); (1995) ; _type.purpose Number _type.source Derived _type.container Single _type.contents Real _name.category_id cell_subsystem_matrix_W save_ save_ms_index _definition.update 2014-06-27 _description.text ; Additional Miller indices needed to write the reciprocal vector in the definition of _diffrn_refln_index.m_list, _diffrn_standard_refln.index_m_list, _exptl_crystal_face.index_m_list. ; _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _name.category_id diffrn_refln save_ save_index_limit_max _definition.update 2014-06-27 _description.text ; Maximum value of the additional Miller indices appearing in _diffrn_reflns.index_m_* and _reflns.index_m_*. ; _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _name.category_id diffrn_reflns save_ save_index_limit_min _definition.update 2014-06-27 _description.text ; Minimum value of the additional Miller indices appearing in _diffrn_reflns.index_m_* and _reflns.index_m_*. ; _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _name.category_id diffrn_reflns save_ save_cell_angle _definition.update 2014-06-08 _description.text ; The angle between the bounding cell axes. ; _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:180.0 _enumeration.default 90.0 _units.code degrees save_ save_cell_angle_su _definition.update 2014-06-08 _description.text ; Standard uncertainty of the angle between the bounding cell axes. ; _type.purpose SU _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:180.0 _enumeration.default 90.0 _units.code degrees save_ save_cell_length _definition.update 2014-06-08 _description.text ; The length of each cell axis. ; _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 1.: _units.code angstroms save_ save_cell_length_su _definition.update 2014-06-08 _description.text ; Standard uncertainty of the length of each cell axis. ; _type.purpose SU _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.: _enumeration.default 0.0 _units.code angstroms save_ save_site_symmetry _definition.update 2014-06-29 _description.text ; The set of data items which specify the symmetry operation codes which must be applied to the atom sites involved in the geometry angle. The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site.fract_xyz. It must match a number given in _symmetry_equiv.pos_site_id. k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z ; _type.purpose Composite _type.source Derived _type.container Single _type.contents Symop loop_ _description_example.case _description_example.detail '4' '4th symmetry operation applied' '7_645' '7th symm. posn.; +a on x; -b on y' '.' 'no symmetry or translation to site' _enumeration.default '1_555' save_ save_Cartn_coord _definition.update 2012-05-07 _description.text ; The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description. ; _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -1000.:1000. _units.code angstroms save_ save_Cartn_coord_su _definition.update 2014-06-08 _description.text ; Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description. ; _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.range -1000.:1000. _units.code angstroms save_ save_fract_coord _definition.update 2012-05-07 _description.text ; Atom site coordinates as fractions of the cell length values. ; _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -1.:1. _units.code none save_ save_fract_coord_su _definition.update 2014-06-08 _description.text ; Standard uncertainty value of the atom site coordinates as fractions of the cell length values. ; _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.range -1.:1. _units.code none save_ save_label_component _definition.update 2012-05-07 _description.text ; Component_0 is normally a code which matches identically with one of the _atom_type.symbol codes. If this is the case then the rules governing the _atom_type.symbol code apply. If, however, the data item _atom_site.type_symbol is also specified in the atom site list, component 0 need not match this symbol or adhere to any of the _atom_type.symbol rules. Component_1 is referred to as the "atom number". When component 0 is the atom type code, it is used to number the sites with the same atom type. This component code must start with at least one digit which is not followed by a + or - sign (to distinguish it from the component 0 rules). Components_2 to 6 contain the identifier, residue, sequence, asymmetry identifier and alternate codes, respectively. These codes may be composed of any characters except an underline. ; _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_label_comp _definition.update 2012-05-07 _description.text ; See label_component_0 description. ; _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_Cartn_matrix _definition.update 2012-12-11 _description.text ; Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3x1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ. ; _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.default ? _units.code reciprocal_angstroms save_ save_ncs_matrix_IJ _definition.update 2014-06-12 _description.text ; The [I][J] element of the 3x3 matrix component of a non-crystallographic symmetry operation. ; _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save_rot_matrix_IJ _definition.update 2014-06-12 _description.text ; The [I][J] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save_fract_matrix _definition.update 2012-12-11 _description.text ; Matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3x1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ. ; _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.default ? _units.code none save_ save_aniso_BIJ _definition.update 2013-03-08 _description.text ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.default ? _units.code angstrom_squared save_ save_aniso_BIJ2 _definition.update 2014-06-12 _description.text ; The [I][J] tdf elements define the overall anisotropic displacement model if one was refined for this structure. ; _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default ? _units.code angstrom_squared save_ save_aniso_BIJ_su _definition.update 2014-06-08 _description.text ; These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation. ; _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.default ? _units.code angstrom_squared save_ save_aniso_UIJ _definition.update 2013-03-08 _description.text ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. ; _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.default ? _units.code angstrom_squared save_ save_aniso_UIJ_su _definition.update 2014-06-08 _description.text ; These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation. ; _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.default ? _units.code angstrom_squared save_ save_Cromer_Mann_coeff _definition.update 2012-11-29 _description.text ; The set of data items used to define Cromer-Mann coefficients for generation of X-ray scattering factors. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5 ; _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.def_index_id '_atom_type.symbol' _units.code none save_ save_hi_ang_Fox_coeffs _definition.update 2012-11-29 _description.text ; The set of data items used to define Fox et al. coefficients for generation of high angle (s >2.0) X-ray scattering factors. Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5 ; _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.def_index_id '_atom_type.symbol' _units.code none save_ save_Miller_index _definition.update 2013-04-16 _description.text ; The index of a reciprocal space vector. ; _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range -1000:1000 _units.code none save_ save_orient_matrix _definition.update 2012-05-07 _description.text ; The set of data items which specify the elements of the matrix of the orientation of the crystal axes to the diffractometer goniometer. ; _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.default ? _units.code none save_ save_transf_matrix _definition.update 2012-05-07 _description.text ; The set of data items which specify the elements of the matrix used to transform the reflection indices _diffrn_refln.hkl into _refln.hkl. ; _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.default ? _units.code none save_ save_face_angle _definition.update 2013-04-15 _description.text ; Diffractometer angle setting when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer. ; _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range -180.:180. _units.code degrees save_ save_orient_angle _definition.update 2013-04-15 _description.text ; Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ. ; _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range -180.:180. _units.code degrees save_ save_diffr_angle _definition.update 2013-04-15 _description.text ; Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations. ; _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.:180. _units.code degrees save_ save_diffr_counts _definition.update 2012-10-16 _description.text ; The set of data items which specify the diffractometer counts. Background counts before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak). ; _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: _units.code none save_ save_display_colour _definition.update 2012-10-16 _description.text ; Integer value between 0 and 255 giving the intensity of a specific colour component (red, green or blue) for the RBG display colour code. ; _type.purpose Number _type.source Recorded _type.container Single _type.contents Index _enumeration.range 0:255 _units.code none save_ #============================================================================= # The dictionary's attribute creation history. #============================================================================ loop_ _dictionary_audit.version _dictionary_audit.date _dictionary_audit.revision 1.0.0 2005-12-12 ; Initial version of the TEMPLATES dictionary created from the definitions used in CORE_3 dictionary version 3.5.02 ; 1.0.1 2006-02-12 ; Remove dictionary attributes from a save frame. Change category core_templates to template ; 1.2.01 2006-02-21 ; File structure to conform with prototype version dictionaries. ; 1.2.02 2006-03-07 ; Added the template _template.relational_id for the ddl3 dictionary. ; 1.2.03 2006-06-17 ; Apply DDL 3.6.01 changes ; 1.2.04 2006-06-29 ; Remove "_template" from the definition names. Apply DDL 3.6.05 changes. Change file name from templates.dic to com_att.dic ; 1.2.05 2006-09-07 ; Apply DDL 3.6.08 changes ; 1.2.06 2006-11-13 ; Apply DDL 3.6.10 changes ; 1.2.07 2006-12-14 ; Apply DDL 3.7.01 changes ; 1.2.08 2008-06-18 ; Change _type.purpose for Miller_index from Observed to Identify ; 1.3.01 2011-08-03 ; Remove definition.id lines in keeping with nested imports. ; 1.3.02 2011-12-01 ; Update the DDL version. No Matrix types present. ; 1.3.03 2012-05-07 ; Apply changes of 3.10.01 DDL version. ; 1.3.04 2012-10-16 ; Apply changes of 3.10.02 DDL version. "Label" becomes "Code". ; 1.3.05 2012-11-29 ; Add "_enumeration.def_index_id '_atom_type.symbol' " to Cromer_Mann_coeff and hi_ang_Fox_coeffs. ; 1.3.06 2012-12-11 ; Add the templates Cartn_matrix and fract_matrix ; 1.4.01 2013-03-08 ; Changes arising from alerts issued by ALIGN. ; 1.4.02 2013-04-15 ; Removed desription.common from all defs; inconsistent invocations Changed types for 'diffrn_angle' Added new frame for 'orient_angle' ; 1.4.03 2013-04-16 ; Changed type.source 'Measured' to 'Recorded' Changed type.source 'Assigned' to 'Recorded' in Miller_index ; 1.4.04 2013-04-17 ; Changed type.source 'Quantity' to 'Number' or 'Encode' ; 1.4.05 2014-06-08 ; Added aniso_BIJ_su and aniso_UIJ_su Added atom_site_fract_su and atom_site_cartn_su ; 1.4.06 2014-06-09 ; dummy top line added to all frames; this is skipped on import. ; 1.4.07 2014-06-12 ; Added attribute save frame "aniso_BIJ2" Added attribute save frame "rot_matrix_IJ" Added attribute save frame "ncs_matrix_IJ" Added attribute save frame "atom_site_id" Added attribute save frame "label_comp" ; 1.4.08 2014-06-27 ; Added attribute save frame "ms_index" Added attribute save frame "matrix_w" ; pycifrw-4.4.6/dictionaries/templ_enum.cif000066400000000000000000003504361452033532300205300ustar00rootroot00000000000000#\#CIF_2.0 ############################################################################## # # # TEMPLATE DICTIONARY OF COMMONLY USER ENUMERATIONS # # # ############################################################################## data_COM_VAL _dictionary.title COM_VAL _dictionary.class Template _dictionary.version 1.4.05 _dictionary.date 2016-05-09 _dictionary.uri www.iucr.org/cif/dic/com_val.dic _dictionary.ddl_conformance 3.11.04 _description.text ; This dictionary contains commonly used enumeration value sets that are imported into CIF dictionaries. ; #--------------------------------------------------------------------------- save_H_M_ref loop_ _enumeration_set.state _enumeration_set.detail 'P 1' ' 1 C1.1' 'P -1' ' 2 Ci.1' 'P 2' ' 3 C2.1' 'P 21' ' 4 C2.2' 'C 2' ' 5 C2.3' 'P m' ' 6 Cs.1' 'P c' ' 7 Cs.2' 'C m' ' 8 Cs.3' 'C c' ' 9 Cs.4' 'P 2/m' ' 10 C2h.1' 'P 21/m' ' 11 C2h.2' 'C 2/m' ' 12 C2h.3' 'P 2/c' ' 13 C2h.4' 'P 21/c' ' 14 C2h.5' 'C 2/c' ' 15 C2h.6' 'P 2 2 2' ' 16 D2.1' 'P 2 2 21' ' 17 D2.2' 'P 21 21 2' ' 18 D2.3' 'P 21 21 21' ' 19 D2.4' 'C 2 2 21' ' 20 D2.5' 'C 2 2 2' ' 21 D2.6' 'F 2 2 2' ' 22 D2.7' 'I 2 2 2' ' 23 D2.8' 'I 21 21 21' ' 24 D2.9' 'P m m 2' ' 25 C2v.1' 'P m c 21' ' 26 C2v.2' 'P c c 2' ' 27 C2v.3' 'P m a 2' ' 28 C2v.4' 'P c a 21' ' 29 C2v.5' 'P n c 2' ' 30 C2v.6' 'P m n 21' ' 31 C2v.7' 'P b a 2' ' 32 C2v.8' 'P n a 21' ' 33 C2v.9' 'P n n 2' ' 34 C2v.10' 'C m m 2' ' 35 C2v.11' 'C m c 21' ' 36 C2v.12' 'C c c 2' ' 37 C2v.13' 'A m m 2' ' 38 C2v.14' 'A e m 2' ' 39 C2v.15' 'A m a 2' ' 40 C2v.16' 'A e a 2' ' 41 C2v.17' 'F m m 2' ' 42 C2v.18' 'F d d 2' ' 43 C2v.19' 'I m m 2' ' 44 C2v.20' 'I b a 2' ' 45 C2v.21' 'I m a 2' ' 46 C2v.22' 'P m m m' ' 47 D2h.1' 'P n n n' ' 48 D2h.2' 'P c c m' ' 49 D2h.3' 'P b a n' ' 50 D2h.4' 'P m m a' ' 51 D2h.5' 'P n n a' ' 52 D2h.6' 'P m n a' ' 53 D2h.7' 'P c c a' ' 54 D2h.8' 'P b a m' ' 55 D2h.9' 'P c c n' ' 56 D2h.10' 'P b c m' ' 57 D2h.11' 'P n n m' ' 58 D2h.12' 'P m m n' ' 59 D2h.13' 'P b c n' ' 60 D2h.14' 'P b c a' ' 61 D2h.15' 'P n m a' ' 62 D2h.16' 'C m c m' ' 63 D2h.17' 'C m c e' ' 64 D2h.18' 'C m m m' ' 65 D2h.19' 'C c c m' ' 66 D2h.20' 'C m m e' ' 67 D2h.21' 'C c c e' ' 68 D2h.22' 'F m m m' ' 69 D2h.23' 'F d d d' ' 70 D2h.24' 'I m m m' ' 71 D2h.25' 'I b a m' ' 72 D2h.26' 'I b c a' ' 73 D2h.27' 'I m m a' ' 74 D2h.28' 'P 4' ' 75 C4.1' 'P 41' ' 76 C4.2' 'P 42' ' 77 C4.3' 'P 43' ' 78 C4.4' 'I 4' ' 79 C4.5' 'I 41' ' 80 C4.6' 'P -4' ' 81 S4.1' 'I -4' ' 82 S4.2' 'P 4/m' ' 83 C4h.1' 'P 42/m' ' 84 C4h.2' 'P 4/n' ' 85 C4h.3' 'P 42/n' ' 86 C4h.4' 'I 4/m' ' 87 C4h.5' 'I 41/a' ' 88 C4h.6' 'P 4 2 2' ' 89 D4.1' 'P 4 21 2' ' 90 D4.2' 'P 41 2 2' ' 91 D4.3' 'P 41 21 2' ' 92 D4.4' 'P 42 2 2' ' 93 D4.5' 'P 42 21 2' ' 94 D4.6' 'P 43 2 2' ' 95 D4.7' 'P 43 21 2' ' 96 D4.8' 'I 4 2 2' ' 97 D4.9' 'I 41 2 2' ' 98 D4.10' 'P 4 m m' ' 99 C4v.1' 'P 4 b m' '100 C4v.2' 'P 42 c m' '101 C4v.3' 'P 42 n m' '102 C4v.4' 'P 4 c c' '103 C4v.5' 'P 4 n c' '104 C4v.6' 'P 42 m c' '105 C4v.7' 'P 42 b c' '106 C4v.8' 'I 4 m m' '107 C4v.9' 'I 4 c m' '108 C4v.10' 'I 41 m d' '109 C4v.11' 'I 41 c d' '110 C4v.12' 'P -4 2 m' '111 D2d.1' 'P -4 2 c' '112 D2d.2' 'P -4 21 m' '113 D2d.3' 'P -4 21 c' '114 D2d.4' 'P -4 m 2' '115 D2d.5' 'P -4 c 2' '116 D2d.6' 'P -4 b 2' '117 D2d.7' 'P -4 n 2' '118 D2d.8' 'I -4 m 2' '119 D2d.9' 'I -4 c 2' '120 D2d.10' 'I -4 2 m' '121 D2d.11' 'I -4 2 d' '122 D2d.12' 'P 4/m m m' '123 D4h.1' 'P 4/m c c' '124 D4h.2' 'P 4/n b m' '125 D4h.3' 'P 4/n n c' '126 D4h.4' 'P 4/m b m' '127 D4h.5' 'P 4/m n c' '128 D4h.6' 'P 4/n m m' '129 D4h.7' 'P 4/n c c' '130 D4h.8' 'P 42/m m c' '131 D4h.9' 'P 42/m c m' '132 D4h.10' 'P 42/n b c' '133 D4h.11' 'P 42/n n m' '134 D4h.12' 'P 42/m b c' '135 D4h.13' 'P 42/m n m' '136 D4h.14' 'P 42/n m c' '137 D4h.15' 'P 42/n c m' '138 D4h.16' 'I 4/m m m' '139 D4h.17' 'I 4/m c m' '140 D4h.18' 'I 41/a m d' '141 D4h.19' 'I 41/a c d' '142 D4h.20' 'P 3' '143 C3.1' 'P 31' '144 C3.2' 'P 32' '145 C3.3' 'R 3' '146 C3.4' 'P -3' '147 C3i.1' 'R -3' '148 C3i.2' 'P 3 1 2' '149 D3.1' 'P 3 2 1' '150 D3.2' 'P 31 1 2' '151 D3.3' 'P 31 2 1' '152 D3.4' 'P 32 1 2' '153 D3.5' 'P 32 2 1' '154 D3.6' 'R 3 2' '155 D3.7' 'P 3 m 1' '156 C3v.1' 'P 3 1 m' '157 C3v.2' 'P 3 c 1' '158 C3v.3' 'P 3 1 c' '159 C3v.4' 'R 3 m' '160 C3v.5' 'R 3 c' '161 C3v.6' 'P -3 1 m' '162 D3d.1' 'P -3 1 c' '163 D3d.2' 'P -3 m 1' '164 D3d.3' 'P -3 c 1' '165 D3d.4' 'R -3 m' '166 D3d.5' 'R -3 c' '167 D3d.6' 'P 6' '168 C6.1' 'P 61' '169 C6.2' 'P 65' '170 C6.3' 'P 62' '171 C6.4' 'P 64' '172 C6.5' 'P 63' '173 C6.6' 'P -6' '174 C3h.1' 'P 6/m ' '175 C6h.1' 'P 63/m' '176 C6h.2' 'P 6 2 2' '177 D6.1' 'P 61 2 2' '178 D6.2' 'P 65 2 2' '179 D6.3' 'P 62 2 2' '180 D6.4' 'P 64 2 2' '181 D6.5' 'P 63 2 2' '182 D6.6' 'P 6 m m' '183 C6v.1' 'P 6 c c' '184 C6v.2' 'P 63 c m' '185 C6v.3' 'P 63 m c' '186 C6v.4' 'P -6 m 2' '187 D3h.1' 'P -6 c 2' '188 D3h.2' 'P -6 2 m' '189 D3h.3' 'P -6 2 c' '190 D3h.4' 'P 6/m m m' '191 D6h.1' 'P 6/m c c' '192 D6h.2' 'P 63/m c m' '193 D6h.3' 'P 63/m m c' '194 D6h.4' 'P 2 3' '195 T.1' 'F 2 3' '196 T.2' 'I 2 3' '197 T.3' 'P 21 3' '198 T.4' 'I 21 3' '199 T.5' 'P m -3' '200 Th.1' 'P n -3' '201 Th.2' 'F m -3' '202 Th.3' 'F d -3' '203 Th.4' 'I m -3' '204 Th.5' 'P a -3' '205 Th.6' 'I a -3' '206 Th.7' 'P 4 3 2' '207 O.1' 'P 42 3 2' '208 O.2' 'F 4 3 2' '209 O.3' 'F 41 3 2' '210 O.4' 'I 4 3 2' '211 O.5' 'P 43 3 2' '212 O.6' 'P 41 3 2' '213 O.7' 'I 41 3 2' '214 O.8' 'P -4 3 m' '215 Td.1' 'F -4 3 m' '216 Td.2' 'I -4 3 m' '217 Td.3' 'P -4 3 n' '218 Td.4' 'F -4 3 c' '219 Td.5' 'I -4 3 d' '220 Td.6' 'P m -3 m' '221 Oh.1' 'P n -3 n' '222 Oh.2' 'P m -3 n' '223 Oh.3' 'P n -3 m' '224 Oh.4' 'F m -3 m' '225 Oh.5' 'F m -3 c' '226 Oh.6' 'F d -3 m' '227 Oh.7' 'F d -3 c' '228 Oh.8' 'I m -3 m' '229 Oh.9' 'I a -3 d' '230 Oh.10' save_ save_ref_set loop_ _enumeration_set.state _enumeration_set.detail '001:P 1' 'C1.1 P 1' '002:-P 1' 'Ci.1 P -1' '003:P 2y' 'C2.1 P 1 2 1' '004:P 2yb' 'C2.2 P 1 21 1' '005:C 2y' 'C2.3 C 1 2 1' '006:P -2y' 'Cs.1 P 1 m 1' '007:P -2yc' 'Cs.2 P 1 c 1' '008:C -2y' 'Cs.3 C 1 m 1' '009:C -2yc' 'Cs.4 C 1 c 1' '010:-P 2y' 'C2h.1 P 1 2/m 1' '011:-P 2yb' 'C2h.2 P 1 21/m 1' '012:-C 2y' 'C2h.3 C 1 2/m 1' '013:-P 2yc' 'C2h.4 P 1 2/c 1' '014:-P 2ybc' 'C2h.5 P 1 21/c 1' '015:-C 2yc' 'C2h.6 C 1 2/c 1' '016:P 2 2' 'D2.1 P 2 2 2' '017:P 2c 2' 'D2.2 P 2 2 21' '018:P 2 2ab' 'D2.3 P 21 21 2' '019:P 2ac 2ab' 'D2.4 P 21 21 21' '020:C 2c 2' 'D2.5 C 2 2 21' '021:C 2 2' 'D2.6 C 2 2 2' '022:F 2 2' 'D2.7 F 2 2 2' '023:I 2 2' 'D2.8 I 2 2 2' '024:I 2b 2c' 'D2.9 I 21 21 21' '025:P 2 -2' 'C2v.1 P m m 2' '026:P 2c -2' 'C2v.2 P m c 21' '027:P 2 -2c' 'C2v.3 P c c 2' '028:P 2 -2a' 'C2v.4 P m a 2' '029:P 2c -2ac' 'C2v.5 P c a 21' '030:P 2 -2bc' 'C2v.6 P n c 2' '031:P 2ac -2' 'C2v.7 P m n 21' '032:P 2 -2ab' 'C2v.8 P b a 2' '033:P 2c -2n' 'C2v.9 P n a 21' '034:P 2 -2n' 'C2v.10 P n n 2' '035:C 2 -2' 'C2v.11 C m m 2' '036:C 2c -2' 'C2v.12 C m c 21' '037:C 2 -2c' 'C2v.13 C c c 2' '038:A 2 -2' 'C2v.14 A m m 2' '039:A 2 -2b' 'C2v.15 A e m 2' '040:A 2 -2a' 'C2v.16 A m a 2' '041:A 2 -2ab' 'C2v.17 A e a 2' '042:F 2 -2' 'C2v.18 F m m 2' '043:F 2 -2d' 'C2v.19 F d d 2' '044:I 2 -2' 'C2v.20 I m m 2' '045:I 2 -2c' 'C2v.21 I b a 2' '046:I 2 -2a' 'C2v.22 I m a 2' '047:-P 2 2' 'D2h.1 P m m m' '048:-P 2ab 2bc' 'D2h.2 P n n n:2' '049:-P 2 2c' 'D2h.3 P c c m' '050:-P 2ab 2b' 'D2h.4 P b a n:2' '051:-P 2a 2a' 'D2h.5 P m m a' '052:-P 2a 2bc' 'D2h.6 P n n a' '053:-P 2ac 2' 'D2h.7 P m n a' '054:-P 2a 2ac' 'D2h.8 P c c a' '055:-P 2 2ab' 'D2h.9 P b a m' '056:-P 2ab 2ac' 'D2h.10 P c c n' '057:-P 2c 2b' 'D2h.11 P b c m' '058:-P 2 2n' 'D2h.12 P n n m' '059:-P 2ab 2a' 'D2h.13 P m m n:2' '060:-P 2n 2ab' 'D2h.14 P b c n' '061:-P 2ac 2ab' 'D2h.15 P b c a' '062:-P 2ac 2n' 'D2h.16 P n m a' '063:-C 2c 2' 'D2h.17 C m c m' '064:-C 2ac 2' 'D2h.18 C m c e' '065:-C 2 2' 'D2h.19 C m m m' '066:-C 2 2c' 'D2h.20 C c c m' '067:-C 2a 2' 'D2h.21 C m m e' '068:-C 2a 2ac' 'D2h.22 C c c e:2' '069:-F 2 2' 'D2h.23 F m m m' '070:-F 2uv 2vw' 'D2h.24 F d d d:2' '071:-I 2 2' 'D2h.25 I m m m' '072:-I 2 2c' 'D2h.26 I b a m' '073:-I 2b 2c' 'D2h.27 I b c a' '074:-I 2b 2' 'D2h.28 I m m a' '075:P 4' 'C4.1 P 4' '076:P 4w' 'C4.2 P 41' '077:P 4c' 'C4.3 P 42' '078:P 4cw' 'C4.4 P 43' '079:I 4' 'C4.5 I 4' '080:I 4bw' 'C4.6 I 41' '081:P -4' 'S4.1 P -4' '082:I -4' 'S4.2 I -4' '083:-P 4' 'C4h.1 P 4/m' '084:-P 4c' 'C4h.2 P 42/m' '085:-P 4a' 'C4h.3 P 4/n:2' '086:-P 4bc' 'C4h.4 P 42/n:2' '087:-I 4' 'C4h.5 I 4/m' '088:-I 4ad' 'C4h.6 I 41/a:2' '089:P 4 2' 'D4.1 P 4 2 2' '090:P 4ab 2ab' 'D4.2 P 4 21 2' '091:P 4w 2c' 'D4.3 P 41 2 2' '092:P 4abw 2nw' 'D4.4 P 41 21 2' '093:P 4c 2' 'D4.5 P 42 2 2' '094:P 4n 2n' 'D4.6 P 42 21 2' '095:P 4cw 2c' 'D4.7 P 43 2 2' '096:P 4nw 2abw' 'D4.8 P 43 21 2' '097:I 4 2' 'D4.9 I 4 2 2' '098:I 4bw 2bw' 'D4.10 I 41 2 2' '099:P 4 -2' 'C4v.1 P 4 m m' '100:P 4 -2ab' 'C4v.2 P 4 b m' '101:P 4c -2c' 'C4v.3 P 42 c m' '102:P 4n -2n' 'C4v.4 P 42 n m' '103:P 4 -2c' 'C4v.5 P 4 c c' '104:P 4 -2n' 'C4v.6 P 4 n c' '105:P 4c -2' 'C4v.7 P 42 m c' '106:P 4c -2ab' 'C4v.8 P 42 b c' '107:I 4 -2' 'C4v.9 I 4 m m' '108:I 4 -2c' 'C4v.10 I 4 c m' '109:I 4bw -2' 'C4v.11 I 41 m d' '110:I 4bw -2c' 'C4v.12 I 41 c d' '111:P -4 2' 'D2d.1 P -4 2 m' '112:P -4 2c' 'D2d.2 P -4 2 c' '113:P -4 2ab' 'D2d.3 P -4 21 m' '114:P -4 2n' 'D2d.4 P -4 21 c' '115:P -4 -2' 'D2d.5 P -4 m 2' '116:P -4 -2c' 'D2d.6 P -4 c 2' '117:P -4 -2ab' 'D2d.7 P -4 b 2' '118:P -4 -2n' 'D2d.8 P -4 n 2' '119:I -4 -2' 'D2d.9 I -4 m 2' '120:I -4 -2c' 'D2d.10 I -4 c 2' '121:I -4 2' 'D2d.11 I -4 2 m' '122:I -4 2bw' 'D2d.12 I -4 2 d' '123:-P 4 2' 'D4h.1 P 4/m m m' '124:-P 4 2c' 'D4h.2 P 4/m c c' '125:-P 4a 2b' 'D4h.3 P 4/n b m:2' '126:-P 4a 2bc' 'D4h.4 P 4/n n c:2' '127:-P 4 2ab' 'D4h.5 P 4/m b m' '128:-P 4 2n' 'D4h.6 P 4/m n c' '129:-P 4a 2a' 'D4h.7 P 4/n m m:2' '130:-P 4a 2ac' 'D4h.8 P 4/n c c:2' '131:-P 4c 2' 'D4h.9 P 42/m m c' '132:-P 4c 2c' 'D4h.10 P 42/m c m' '133:-P 4ac 2b' 'D4h.11 P 42/n b c:2' '134:-P 4ac 2bc' 'D4h.12 P 42/n n m:2' '135:-P 4c 2ab' 'D4h.13 P 42/m b c' '136:-P 4n 2n' 'D4h.14 P 42/m n m' '137:-P 4ac 2a' 'D4h.15 P 42/n m c:2' '138:-P 4ac 2ac' 'D4h.16 P 42/n c m:2' '139:-I 4 2' 'D4h.17 I 4/m m m' '140:-I 4 2c' 'D4h.18 I 4/m c m' '141:-I 4bd 2' 'D4h.19 I 41/a m d:2' '142:-I 4bd 2c' 'D4h.20 I 41/a c d:2' '143:P 3' 'C3.1 P 3' '144:P 31' 'C3.2 P 31' '145:P 32' 'C3.3 P 32' '146:R 3' 'C3.4 R 3:h' '147:-P 3' 'C3i.1 P -3' '148:-R 3' 'C3i.2 R -3:h' '149:P 3 2' 'D3.1 P 3 1 2' '150:P 3 2"' 'D3.2 P 3 2 1' '151:P 31 2 (0 0 4)' 'D3.3 P 31 1 2' '152:P 31 2"' 'D3.4 P 31 2 1' '153:P 32 2 (0 0 2)' 'D3.5 P 32 1 2' '154:P 32 2"' 'D3.6 P 32 2 1' '155:R 3 2"' 'D3.7 R 3 2:h' '156:P 3 -2"' 'C3v.1 P 3 m 1' '157:P 3 -2' 'C3v.2 P 3 1 m' '158:P 3 -2"c' 'C3v.3 P 3 c 1' '159:P 3 -2c' 'C3v.4 P 3 1 c' '160:R 3 -2"' 'C3v.5 R 3 m:h' '161:R 3 -2"c' 'C3v.6 R 3 c:h' '162:-P 3 2' 'D3d.1 P -3 1 m' '163:-P 3 2c' 'D3d.2 P -3 1 c' '164:-P 3 2"' 'D3d.3 P -3 m 1' '165:-P 3 2"c' 'D3d.4 P -3 c 1' '166:-R 3 2"' 'D3d.5 R -3 m:h' '167:-R 3 2"c' 'D3d.6 R -3 c:h' '168:P 6' 'C6.1 P 6' '169:P 61' 'C6.2 P 61' '170:P 65' 'C6.3 P 65' '171:P 62' 'C6.4 P 62' '172:P 64' 'C6.5 P 64' '173:P 6c' 'C6.6 P 63' '174:P -6' 'C3h.1 P -6' '175:-P 6' 'C6h.1 P 6/m' '176:-P 6c' 'C6h.2 P 63/m' '177:P 6 2' 'D6.1 P 6 2 2' '178:P 61 2 (0 0 5)' 'D6.2 P 61 2 2' '179:P 65 2 (0 0 1)' 'D6.3 P 65 2 2' '180:P 62 2 (0 0 4)' 'D6.4 P 62 2 2' '181:P 64 2 (0 0 2)' 'D6.5 P 64 2 2' '182:P 6c 2c' 'D6.6 P 63 2 2' '183:P 6 -2' 'C6v.1 P 6 m m' '184:P 6 -2c' 'C6v.2 P 6 c c' '185:P 6c -2' 'C6v.3 P 63 c m' '186:P 6c -2c' 'C6v.4 P 63 m c' '187:P -6 2' 'D3h.1 P -6 m 2' '188:P -6c 2' 'D3h.2 P -6 c 2' '189:P -6 -2' 'D3h.3 P -6 2 m' '190:P -6c -2c' 'D3h.4 P -6 2 c' '191:-P 6 2' 'D6h.1 P 6/m m m' '192:-P 6 2c' 'D6h.2 P 6/m c c' '193:-P 6c 2' 'D6h.3 P 63/m c m' '194:-P 6c 2c' 'D6h.4 P 63/m m c' '195:P 2 2 3' 'T.1 P 2 3' '196:F 2 2 3' 'T.2 F 2 3' '197:I 2 2 3' 'T.3 I 2 3' '198:P 2ac 2ab 3' 'T.4 P 21 3' '199:I 2b 2c 3' 'T.5 I 21 3' '200:-P 2 2 3' 'Th.1 P m -3' '201:-P 2ab 2bc 3' 'Th.2 P n -3:2' '202:-F 2 2 3' 'Th.3 F m -3' '203:-F 2uv 2vw 3' 'Th.4 F d -3:2' '204:-I 2 2 3' 'Th.5 I m -3' '205:-P 2ac 2ab 3' 'Th.6 P a -3' '206:-I 2b 2c 3' 'Th.7 I a -3' '207:P 4 2 3' 'O.1 P 4 3 2' '208:P 4n 2 3' 'O.2 P 42 3 2' '209:F 4 2 3' 'O.3 F 4 3 2' '210:F 4d 2 3' 'O.4 F 41 3 2' '211:I 4 2 3' 'O.5 I 4 3 2' '212:P 4acd 2ab 3' 'O.6 P 43 3 2' '213:P 4bd 2ab 3' 'O.7 P 41 3 2' '214:I 4bd 2c 3' 'O.8 I 41 3 2' '215:P -4 2 3' 'Td.1 P -4 3 m' '216:F -4 2 3' 'Td.2 F -4 3 m' '217:I -4 2 3' 'Td.3 I -4 3 m' '218:P -4n 2 3' 'Td.4 P -4 3 n' '219:F -4a 2 3' 'Td.5 F -4 3 c' '220:I -4bd 2c 3' 'Td.6 I -4 3 d' '221:-P 4 2 3' 'Oh.1 P m -3 m' '222:-P 4a 2bc 3' 'Oh.2 P n -3 n:2' '223:-P 4n 2 3' 'Oh.3 P m -3 n' '224:-P 4bc 2bc 3' 'Oh.4 P n -3 m:2' '225:-F 4 2 3' 'Oh.5 F m -3 m' '226:-F 4a 2 3' 'Oh.6 F m -3 c' '227:-F 4vw 2vw 3' 'Oh.7 F d -3 m:2' '228:-F 4ud 2vw 3' 'Oh.8 F d -3 c:2' '229:-I 4 2 3' 'Oh.9 I m -3 m' '230:-I 4bd 2c 3' 'Oh.10 I a -3 d' save_ save_Schoenflies loop_ _enumeration_set.state C1.1 Ci.1 C2.1 C2.2 C2.3 Cs.1 Cs.2 Cs.3 Cs.4 C2h.1 C2h.2 C2h.3 C2h.4 C2h.5 C2h.6 D2.1 D2.2 D2.3 D2.4 D2.5 D2.6 D2.7 D2.8 D2.9 C2v.1 C2v.2 C2v.3 C2v.4 C2v.5 C2v.6 C2v.7 C2v.8 C2v.9 C2v.10 C2v.11 C2v.12 C2v.13 C2v.14 C2v.15 C2v.16 C2v.17 C2v.18 C2v.19 C2v.20 C2v.21 C2v.22 D2h.1 D2h.2 D2h.3 D2h.4 D2h.5 D2h.6 D2h.7 D2h.8 D2h.9 D2h.10 D2h.11 D2h.12 D2h.13 D2h.14 D2h.15 D2h.16 D2h.17 D2h.18 D2h.19 D2h.20 D2h.21 D2h.22 D2h.23 D2h.24 D2h.25 D2h.26 D2h.27 D2h.28 C4.1 C4.2 C4.3 C4.4 C4.5 C4.6 S4.1 S4.2 C4h.1 C4h.2 C4h.3 C4h.4 C4h.5 C4h.6 D4.1 D4.2 D4.3 D4.4 D4.5 D4.6 D4.7 D4.8 D4.9 D4.10 C4v.1 C4v.2 C4v.3 C4v.4 C4v.5 C4v.6 C4v.7 C4v.8 C4v.9 C4v.10 C4v.11 C4v.12 D2d.1 D2d.2 D2d.3 D2d.4 D2d.5 D2d.6 D2d.7 D2d.8 D2d.9 D2d.10 D2d.11 D2d.12 D4h.1 D4h.2 D4h.3 D4h.4 D4h.5 D4h.6 D4h.7 D4h.8 D4h.9 D4h.10 D4h.11 D4h.12 D4h.13 D4h.14 D4h.15 D4h.16 D4h.17 D4h.18 D4h.19 D4h.20 C3.1 C3.2 C3.3 C3.4 C3i.1 C3i.2 D3.1 D3.2 D3.3 D3.4 D3.5 D3.6 D3.7 C3v.1 C3v.2 C3v.3 C3v.4 C3v.5 C3v.6 D3d.1 D3d.2 D3d.3 D3d.4 D3d.5 D3d.6 C6.1 C6.2 C6.3 C6.4 C6.5 C6.6 C3h.1 C6h.1 C6h.2 D6.1 D6.2 D6.3 D6.4 D6.5 D6.6 C6v.1 C6v.2 C6v.3 C6v.4 D3h.1 D3h.2 D3h.3 D3h.4 D6h.1 D6h.2 D6h.3 D6h.4 T.1 T.2 T.3 T.4 T.5 Th.1 Th.2 Th.3 Th.4 Th.5 Th.6 Th.7 O.1 O.2 O.3 O.4 O.5 O.6 O.7 O.8 Td.1 Td.2 Td.3 Td.4 Td.5 Td.6 Oh.1 Oh.2 Oh.3 Oh.4 Oh.5 Oh.6 Oh.7 Oh.8 Oh.9 Oh.10 save_ save_colour_RGB loop_ _enumeration_set.state _enumeration_set.detail black '[ 000, 000, 000 ]' white '[ 255, 255, 255 ]' grey '[ 192, 192, 192 ]' grey_light '[ 211, 211, 211 ]' grey_slate '[ 112, 128, 144 ]' blue '[ 000, 000, 255 ]' blue_light '[ 176, 224, 230 ]' blue_medium '[ 000, 000, 205 ]' blue_dark '[ 025, 025, 112 ]' blue_navy '[ 000, 000, 128 ]' blue_royal '[ 065, 105, 225 ]' blue_sky '[ 135, 206, 235 ]' blue_steel '[ 070, 130, 180 ]' turquoise '[ 064, 224, 208 ]' cyan '[ 000, 255, 255 ]' cyan_light '[ 224, 255, 255 ]' green '[ 000, 255, 000 ]' green_light '[ 152, 251, 152 ]' green_dark '[ 000, 100, 000 ]' green_sea '[ 046, 139, 087 ]' green_lime '[ 050, 205, 050 ]' green_olive '[ 107, 142, 035 ]' green_khaki '[ 240, 230, 140 ]' yellow '[ 255, 255, 000 ]' yellow_light '[ 255, 255, 224 ]' yellow_gold '[ 255, 215, 000 ]' brown '[ 165, 042, 042 ]' brown_sienna '[ 160, 082, 045 ]' brown_beige '[ 245, 245, 220 ]' brown_tan '[ 210, 180, 140 ]' salmon '[ 250, 128, 114 ]' salmon_light '[ 255, 160, 122 ]' salmon_dark '[ 233, 150, 122 ]' orange '[ 255, 165, 000 ]' orange_dark '[ 255, 140, 000 ]' red '[ 255, 000, 000 ]' red_coral '[ 255, 127, 080 ]' red_tomato '[ 255, 099, 071 ]' red_orange '[ 255, 069, 000 ]' red_violet '[ 219, 112, 147 ]' red_maroon '[ 176, 048, 096 ]' pink '[ 255, 192, 203 ]' pink_light '[ 255, 182, 193 ]' pink_deep '[ 255, 020, 147 ]' pink_hot '[ 255, 105, 180 ]' violet '[ 238, 130, 238 ]' violet_red '[ 208, 032, 144 ]' violet_magenta '[ 255, 000, 255 ]' violet_dark '[ 148, 000, 211 ]' violet_blue '[ 138, 043, 226 ]' save_ save_element_symbol loop_ _enumeration_set.state _enumeration_set.detail Ac Actinium Ag Silver Al Aluminum Am Americium Ar Argon As Arsenic At Astatine Au Gold B Boron Ba Barium Be Beryllium Bh Bohrium Bi Bismuth Bk Berkelium Br Bromine C Carbon Ca Calcium Cd Cadmium Ce Cerium Cf Californium Cl Chlorine Cm Curium Co Cobalt Cr Chromium Cs Cesium Cu Copper Db Dubnium Ds Darmstadtium Dy Dysprosium Er Erbium Es Einsteinium Eu Europium F Fluorine Fe Iron Fm Fermium Fr Francium Ga Gallium Gd Gadolinium Ge Germanium H Hydrogen He Helium Hf Hafnium Hg Mercury Ho Holmium Hs Hassium I Iodine In Indium Ir Iridium K Potassium Kr Krypton La Lanthanum Li Lithium Lr Lawrencium Lu Lutetium Md Mendelevium Mg Magnesium Mn Manganese Mo Molybdenum Mt Meitnerium N Nitrogen Na Sodium Ne Neon Nb Niobium Nd Neodymium Ni Nickel No Nobelium Np Neptunium O Oxygen Os Osmium P Phosphorus Pd Palladium Po Polonium Pb Lead Pt Platinum Pr Praseodymium Pm Promethium Pu Plutonium Pa Protactinium Ra Radium Rb Rubidium Re Rhenium Rf Rutherfordium Rh Rhodium Rn Radon Ru Ruthenium S Sulfur Sb Antimony Sc Scandium Se Selenium Sg Seaborgium Si Silicon Sm Samarium Sn Tin Sr Strontium Ta Tantalum Tb Terbium Tc Technetium Te Tellurium Th Thorium Ti Titanium Tl Thallium Tm Thulium U Uranium Uub Ununbium Uun Ununnilium Uuu Ununumium V Vanadium W Tungsten Xe Xenon Y Yttrium Yb Ytterbium Zn Zinc Zr Zirconium save_ save_units_code loop_ _enumeration_set.state _enumeration_set.detail 'none' "dimensionless - e.g. a ratio, factor, weight or scale" 'coulomb' "electronic charge in Coulombs" 'electron_volts' "electronic charge in electron volts eV" 'metres' "length 'metres (meters * 10^(0))'" 'centimetres' "length 'centimetres (meters * 10^( -2))'" 'millimetres' "length 'millimetres (meters * 10^( -3))'" 'nanometres' "length 'nanometres (meters * 10^( -9))'" 'angstroms' "length 'angstroms (meters * 10^(-10))'" 'picometres' "length 'picometres (meters * 10^(-12))'" 'femtometres' "length 'femtometres (meters * 10^(-15))'" 'reciprocal_centimetres' "per_length 'reciprocal centimetres (meters * 10^( -2)^-1)'" 'reciprocal_millimetres' "per_length 'reciprocal millimetres (meters * 10^( -3)^-1)'" 'reciprocal_nanometres' "per-length 'reciprocal nanometres (meters * 10^( -9)^-1)'" 'reciprocal_angstroms' "per-length 'reciprocal angstroms (meters * 10^(-10)^-1)'" 'reciprocal_angstrom_squared' "per-area 'reciprocal angstroms^2'" 'reciprocal_picometres' "per-length 'reciprocal picometres (meters * 10^(-12)^-1)'" 'nanometre_squared' "length_squared 'nanometres squared (meters * 10^( -9))^2'" 'angstrom_squared' "length_squared 'angstroms squared (meters * 10^(-10))^2'" '8pi_angstroms_squared' "length_squared '8pi^2 * angstroms squared (meters * 10^(-10))^2'" 'picometre_squared' "length_squared 'picometres squared (meters * 10^(-12))^2'" 'femtometre_squared' "length_squared 'femtometres squared (meters * 10^(-12))^2'" 'nanometre_cubed' "length_cubed 'nanometres cubed (meters * 10^( -9))^3'" 'angstrom_cubed' "length_cubed 'angstroms cubed (meters * 10^(-10))^3'" 'picometre_cubed' "length_cubed 'picometres cubed (meters * 10^(-12))^3'" 'grams_per_centimetre_cubed' "density 'grams per cubic centimetre'" 'kilograms_per_metre_cubed' "density 'kilograms per cubic metre'" 'megagrams_per_metre_cubed' "density 'megagrams per cubic metre'" 'angstrom_cubed_per_dalton' "density 'angstrom cubed per Dalton'" 'kilopascals' "pressure 'kilopascals'" 'gigapascals' "pressure 'gigapascals'" 'hours' "time 'hours'" 'minutes' "time 'minutes'" 'seconds' "time 'seconds'" 'microseconds' "time 'microseconds'" 'degrees' "angle 'degrees (of arc)'" 'cycles' "phase 'angle in 360 degree arcs'" 'radians' "angle 'radians'" 'degrees_squared' "angle 'degrees (of arc)'" 'degree_per_minute' "rotation_per_time 'degrees (of arc) per minute'" 'celsius' "temperature 'degrees (of temperature) Celsius'" 'kelvins' "temperature 'degrees (of temperature) Kelvin'" 'kelvins_per_minute' "cooling rate 'degrees Kelvin per minute'" 'electrons' "electrons 'electrons'" 'electron_squared' "electrons-squared 'electrons squared'" 'electrons_per_nanometre_cubed' "electron-density 'electrons per nanometres cubed (meters * 10^( -9))^3'" 'electrons_per_angstrom_cubed' "electron-density 'electrons per angstroms cubed (meters * 10^(-10))^3'" 'electrons_per_picometre_cubed' "electron-density 'electrons per picometres cubed (meters * 10^(-12))^3'" 'dalton' "standard atomic mass unit" 'pixels_per_millimetre' "area resolution unit" 'pixels_per_element' "area resolution unit" 'kilowatts' "power 'kilowatts'" 'milliamperes' "current 'milliamperes'" 'kilovolts' "emf 'kilovolts'" 'volt_squared' "emf 'volts squared'" 'Bohr_magnetons' "magnetic moment" 'arbitrary' "arbitrary 'arbitrary system of units'" 'counts_per_photon' "measure of gain used in iarray detectors" save_ #--------------------------------------------------------------------------- save_atomic_number loop_ _enumeration_default.index _enumeration_default.value H 01 D 01 H1- 01 He 02 Li 03 Li1+ 03 Be 04 Be2+ 04 B 05 C 06 N 07 O 08 O1- 08 F 09 F1- 09 Ne 10 Na 11 Na1+ 11 Mg 12 Mg2+ 12 Al 13 Al3+ 13 Si 14 Si4+ 14 P 15 S 16 Cl 17 Cl1- 17 Ar 18 K 19 K1+ 19 Ca 20 Ca2+ 20 Sc 21 Sc3+ 21 Ti 22 Ti2+ 22 Ti3+ 22 Ti4+ 22 V 23 V2+ 23 V3+ 23 V5+ 23 Cr 24 Cr2+ 24 Cr3+ 24 Mn 25 Mn2+ 25 Mn3+ 25 Mn4+ 25 Fe 26 Fe2+ 26 Fe3+ 26 Co 27 Co2+ 27 Co3+ 27 Ni 28 Ni2+ 28 Ni3+ 28 Cu 29 Cu1+ 29 Cu2+ 29 Zn 30 Zn2+ 30 Ga 31 Ga3+ 31 Ge 32 Ge4+ 32 As 33 Se 34 Br 35 Br1- 35 Kr 36 Rb 37 Rb1+ 37 Sr 38 Sr2+ 38 Y 39 Y3+ 39 Zr 40 Zr4+ 40 Nb 41 Nb3+ 41 Nb5+ 41 Mo 42 Mo3+ 42 Mo5+ 42 Mo6+ 42 Tc 43 Ru 44 Ru3+ 44 Ru4+ 44 Rh 45 Rh3+ 45 Rh4+ 45 Pd 46 Pd2+ 46 Pd4+ 46 Ag 47 Ag1+ 47 Ag2+ 47 Cd 48 Cd2+ 48 In 49 In3+ 49 Sn 50 Sn2+ 50 Sn4+ 50 Sb 51 Sb3+ 51 Sb5+ 51 Te 52 I 53 I1- 53 Xe 54 Cs 55 Cs1+ 55 Ba 56 Ba2+ 56 La 57 La3+ 57 Ce 58 Ce3+ 58 Ce4+ 58 Pr 59 Pr3+ 59 Pr4+ 59 Nd 60 Nd3+ 60 Pm 61 Sm 62 Sm3+ 62 Eu 63 Eu2+ 63 Eu3+ 63 Gd 64 Gd3+ 64 Tb 65 Tb3+ 65 Dy 66 Dy3+ 66 Ho 67 Ho3+ 67 Er 68 Er3+ 68 Tm 69 Tm3+ 69 Yb 70 Yb2+ 70 Yb3+ 70 Lu 71 Lu3+ 71 Hf 72 Hf4+ 72 Ta 73 Ta5+ 73 W 74 W6+ 74 Re 75 Os 76 Os4+ 76 Ir 77 Ir3+ 77 Ir4+ 77 Pt 78 Pt2+ 78 Pt4+ 78 Au 79 Au1+ 79 Au3+ 79 Hg 80 Hg1+ 80 Hg2+ 80 Tl 81 TL1+ 81 Tl3+ 81 Pb 82 Pb2+ 82 Pb4+ 82 Bi 83 Bi3+ 83 Bi5+ 83 Po 84 At 85 Rn 86 Fr 87 Ra 88 Ra2+ 88 Ac 89 Ac3+ 89 Th 90 Th4+ 90 Pa 91 U 92 U3+ 92 U4+ 92 U6+ 92 Np 93 Np3+ 93 Np4+ 93 Np6+ 93 Pu 94 Pu3+ 94 Pu4+ 94 Pu6+ 94 Am 95 Cm 96 Bk 97 Cf 98 save_ save_electron_count loop_ _enumeration_default.index _enumeration_default.value H 01 D 01 H1- 02 He 02 Li 03 Li1+ 02 Be 04 Be2+ 02 B 05 C 06 N 07 O 08 O1- 09 F 09 F1- 10 Ne 10 Na 11 Na1+ 10 Mg 12 Mg2+ 10 Al 13 Al3+ 10 Si 14 Si4+ 10 P 15 S 16 Cl 17 Cl1- 18 Ar 18 K 19 K1+ 18 Ca 20 Ca2+ 18 Sc 21 Sc3+ 18 Ti 22 Ti2+ 20 Ti3+ 19 Ti4+ 18 V 23 V2+ 21 V3+ 20 V5+ 18 Cr 24 Cr2+ 22 Cr3+ 21 Mn 25 Mn2+ 23 Mn3+ 22 Mn4+ 21 Fe 26 Fe2+ 24 Fe3+ 23 Co 27 Co2+ 25 Co3+ 24 Ni 28 Ni2+ 26 Ni3+ 25 Cu 29 Cu1+ 28 Cu2+ 27 Zn 30 Zn2+ 28 Ga 31 Ga3+ 28 Ge 32 Ge4+ 28 As 33 Se 34 Br 35 Br1- 36 Kr 36 Rb 37 Rb1+ 36 Sr 38 Sr2+ 36 Y 39 Y3+ 36 Zr 40 Zr4+ 36 Nb 41 Nb3+ 38 Nb5+ 36 Mo 42 Mo3+ 39 Mo5+ 37 Mo6+ 36 Tc 43 Ru 44 Ru3+ 41 Ru4+ 40 Rh 45 Rh3+ 42 Rh4+ 41 Pd 46 Pd2+ 44 Pd4+ 42 Ag 47 Ag1+ 46 Ag2+ 45 Cd 48 Cd2+ 46 In 49 In3+ 46 Sn 50 Sn2+ 48 Sn4+ 46 Sb 51 Sb3+ 48 Sb5+ 46 Te 52 I 53 I1- 54 Xe 54 Cs 55 Cs1+ 54 Ba 56 Ba2+ 54 La 57 La3+ 54 Ce 58 Ce3+ 55 Ce4+ 54 Pr 59 Pr3+ 56 Pr4+ 55 Nd 60 Nd3+ 57 Pm 61 Sm 62 Sm3+ 59 Eu 63 Eu2+ 61 Eu3+ 60 Gd 64 Gd3+ 61 Tb 65 Tb3+ 62 Dy 66 Dy3+ 63 Ho 67 Ho3+ 64 Er 68 Er3+ 65 Tm 69 Tm3+ 66 Yb 70 Yb2+ 68 Yb3+ 67 Lu 71 Lu3+ 68 Hf 72 Hf4+ 68 Ta 73 Ta5+ 68 W 74 W6+ 68 Re 75 Os 76 Os4+ 72 Ir 77 Ir3+ 74 Ir4+ 73 Pt 78 Pt2+ 76 Pt4+ 74 Au 79 Au1+ 78 Au3+ 76 Hg 80 Hg1+ 79 Hg2+ 78 Tl 81 TL1+ 80 Tl3+ 78 Pb 82 Pb2+ 80 Pb4+ 78 Bi 83 Bi3+ 80 Bi5+ 78 Po 84 At 85 Rn 86 Fr 87 Ra 88 Ra2+ 86 Ac 89 Ac3+ 86 Th 90 Th4+ 86 Pa 91 U 92 U3+ 89 U4+ 88 U6+ 84 Np 93 Np3+ 90 Np4+ 89 Np6+ 87 Pu 94 Pu3+ 91 Pu4+ 90 Pu6+ 88 Am 95 Cm 96 Bk 97 Cf 98 save_ save_ion_to_element loop_ _enumeration_default.index _enumeration_default.value H H D D H1- H He He Li Li Li1+ Li Be Be Be2+ Be B B C C N N O O O1- O F F F1- F Ne Ne Na Na Na1+ Na Mg Mg Mg2+ Mg Al Al Al3+ Al Si Si Si4+ Si P P S S Cl Cl Cl1- Cl Ar Ar K K K1+ K Ca Ca Ca2+ Ca Sc Sc Sc3+ Sc Ti Ti Ti2+ Ti Ti3+ Ti Ti4+ Ti V V V2+ V V3+ V V5+ V Cr Cr Cr2+ Cr Cr3+ Cr Mn Mn Mn2+ Mn Mn3+ Mn Mn4+ Mn Fe Fe Fe2+ Fe Fe3+ Fe Co Co Co2+ Co Co3+ Co Ni Ni Ni2+ Ni Ni3+ Ni Cu Cu Cu1+ Cu Cu2+ Cu Zn Zn Zn2+ Zn Ga Ga Ga3+ Ga Ge Ge Ge4+ Ge As As Se Se Br Br Br1- Br Kr Kr Rb Rb Rb1+ Rb Sr Sr Sr2+ Sr Y Y Y3+ Y Zr Zr Zr4+ Zr Nb Nb Nb3+ Nb Nb5+ Nb Mo Mo Mo3+ Mo Mo5+ Mo Mo6+ Mo Tc Tc Ru Ru Ru3+ Ru Ru4+ Ru Rh Rh Rh3+ Rh Rh4+ Rh Pd Pd Pd2+ Pd Pd4+ Pd Ag Ag Ag1+ Ag Ag2+ Ag Cd Cd Cd2+ Cd In In In3+ In Sn Sn Sn2+ Sn Sn4+ Sn Sb Sb Sb3+ Sb Sb5+ Sb Te Te I I I1- I Xe Xe Cs Cs Cs1+ Cs Ba Ba Ba2+ Ba La La La3+ La Ce Ce Ce3+ Ce Ce4+ Ce Pr Pr Pr3+ Pr Pr4+ Pr Nd Nd Nd3+ Nd Pm Pm Sm Sm Sm3+ Sm Eu Eu Eu2+ Eu Eu3+ Eu Gd Gd Gd3+ Gd Tb Tb Tb3+ Tb Dy Dy Dy3+ Dy Ho Ho Ho3+ Ho Er Er Er3+ Er Tm Tm Tm3+ Tm Yb Yb Yb2+ Yb Yb3+ Yb Lu Lu Lu3+ Lu Hf Hf Hf4+ Hf Ta Ta Ta5+ Ta W W W6+ W Re Re Os Os Os4+ Os Ir Ir Ir3+ Ir Ir4+ Ir Pt Pt Pt2+ Pt Pt4+ Pt Au Au Au1+ Au Au3+ Au Hg Hg Hg1+ Hg Hg2+ Hg Tl Tl TL1+ Tl Tl3+ Tl Pb Pb Pb2+ Pb Pb4+ Pb Bi Bi Bi3+ Bi Bi5+ Bi Po Po At At Rn Rn Fr Fr Ra Ra Ra2+ Ra Ac Ac Ac3+ Ac Th Th Th4+ Th Pa Pa U U U3+ U U4+ U U6+ U Np Np Np3+ Np Np4+ Np Np6+ Np Pu Pu Pu3+ Pu Pu4+ Pu Pu6+ Pu Am Am Cm Cm Bk Bk Cf Cf save_ save_atomic_mass loop_ _enumeration_default.index _enumeration_default.value H 1.008 D 2.008 H1- 1.008 He 4.003 Li 6.941 Li1+ 6.941 Be 9.012 Be2+ 9.012 B 10.811 C 12.011 N 14.007 O 15.999 O1- 15.999 F 18.998 F1- 18.998 Ne 20.179 Na 22.990 Na1+ 22.990 Mg 24.305 Mg2+ 24.305 Al 26.982 Al3+ 26.982 Si 28.086 Si4+ 28.086 P 30.974 S 32.066 Cl 35.453 Cl1- 35.453 Ar 39.948 K 39.098 K1+ 39.098 Ca 40.078 Ca2+ 40.078 Sc 44.956 Sc3+ 44.956 Ti 47.88 Ti2+ 47.88 Ti3+ 47.88 Ti4+ 47.88 V 50.942 V2+ 50.942 V3+ 50.942 V5+ 50.942 Cr 51.996 Cr2+ 51.996 Cr3+ 51.996 Mn 54.938 Mn2+ 54.938 Mn3+ 54.938 Mn4+ 54.938 Fe 55.847 Fe2+ 55.847 Fe3+ 55.847 Co 58.933 Co2+ 58.933 Co3+ 58.933 Ni 58.69 Ni2+ 58.69 Ni3+ 58.69 Cu 63.546 Cu1+ 63.546 Cu2+ 63.546 Zn 65.39 Zn2+ 65.39 Ga 69.723 Ga3+ 69.723 Ge 72.59 Ge4+ 72.59 As 74.922 Se 78.96 Br 79.904 Br1- 79.904 Kr 83.80 Rb 85.468 Rb1+ 85.468 Sr 87.62 Sr2+ 87.62 Y 88.906 Y3+ 88.906 Zr 91.224 Zr4+ 91.224 Nb 92.906 Nb3+ 92.906 Nb5+ 92.906 Mo 95.94 Mo3+ 95.94 Mo5+ 95.94 Mo6+ 95.94 Tc 98.906 Ru 101.07 Ru3+ 101.07 Ru4+ 101.07 Rh 102.906 Rh3+ 102.906 Rh4+ 102.906 Pd 106.42 Pd2+ 106.42 Pd4+ 106.42 Ag 107.868 Ag1+ 107.868 Ag2+ 107.868 Cd 112.41 Cd2+ 112.41 In 114.82 In3+ 114.82 Sn 118.71 Sn2+ 118.71 Sn4+ 118.71 Sb 121.75 Sb3+ 121.75 Sb5+ 121.75 Te 127.60 I 126.905 I1- 126.905 Xe 131.29 Cs 132.905 Cs1+ 132.905 Ba 137.33 Ba2+ 137.33 La 138.906 La3+ 138.906 Ce 140.12 Ce3+ 140.12 Ce4+ 140.12 Pr 140.908 Pr3+ 140.908 Pr4+ 140.908 Nd 144.24 Nd3+ 144.24 Pm 147. Sm 150.36 Sm3+ 150.36 Eu 151.96 Eu2+ 151.96 Eu3+ 151.96 Gd 157.25 Gd3+ 157.25 Tb 158.926 Tb3+ 158.926 Dy 162.5 Dy3+ 162.5 Ho 164.93 Ho3+ 164.93 Er 167.26 Er3+ 167.26 Tm 168.934 Tm3+ 168.934 Yb 173.04 Yb2+ 173.04 Yb3+ 173.04 Lu 174.967 Lu3+ 174.967 Hf 178.49 Hf4+ 178.49 Ta 180.948 Ta5+ 180.948 W 183.85 W6+ 183.85 Re 186.207 Os 190.2 Os4+ 190.2 Ir 192.22 Ir3+ 192.22 Ir4+ 192.22 Pt 195.08 Pt2+ 195.08 Pt4+ 195.08 Au 196.966 Au1+ 196.966 Au3+ 196.966 Hg 200.59 Hg1+ 200.59 Hg2+ 200.59 Tl 204.383 TL1+ 204.383 Tl3+ 204.383 Pb 207.2 Pb2+ 207.2 Pb4+ 207.2 Bi 208.980 Bi3+ 208.980 Bi5+ 208.980 Po 209. At 210. Rn 222. Fr 223. Ra 226.025 Ra2+ 226.025 Ac 227. Ac3+ 227. Th 232.038 Th4+ 232.038 Pa 231.036 U 238.029 U3+ 238.029 U4+ 238.029 U6+ 238.029 Np 237.048 Np3+ 237.048 Np4+ 237.048 Np6+ 237.048 Pu 242. Pu3+ 242. Pu4+ 242. Pu6+ 242. Am 243. Cm 247. Bk 247. Cf 249. save_ save_radius_bond loop_ _enumeration_default.index _enumeration_default.value H 0.37 D 0.37 H1- 0.37 He 0.40 Li 1.23 Li1+ 1.23 Be 0.89 Be2+ 0.89 B 0.80 C 0.77 N 0.74 O 0.74 O1- 0.74 F 0.72 F1- 0.72 Ne 0.72 Na 1.57 Na1+ 1.57 Mg 1.36 Mg2+ 1.36 Al 1.25 Al3+ 1.25 Si 1.17 Si4+ 1.17 P 1.10 S 1.04 Cl 0.99 Cl1- 0.99 Ar 1.00 K 2.03 K1+ 2.03 Ca 1.74 Ca2+ 1.74 Sc 1.44 Sc3+ 1.44 Ti 1.35 Ti2+ 1.35 Ti3+ 1.35 Ti4+ 1.35 V 1.22 V2+ 1.22 V3+ 1.22 V5+ 1.22 Cr 1.17 Cr2+ 1.17 Cr3+ 1.17 Mn 1.17 Mn2+ 1.17 Mn3+ 1.17 Mn4+ 1.17 Fe 1.17 Fe2+ 1.17 Fe3+ 1.17 Co 1.16 Co2+ 1.16 Co3+ 1.16 Ni 1.15 Ni2+ 1.15 Ni3+ 1.15 Cu 1.17 Cu1+ 1.17 Cu2+ 1.17 Zn 1.25 Zn2+ 1.25 Ga 1.25 Ga3+ 1.25 Ge 1.22 Ge4+ 1.22 As 1.21 Se 1.17 Br 1.14 Br1- 1.14 Kr 1.14 Rb 2.16 Rb1+ 2.16 Sr 1.91 Sr2+ 1.91 Y 1.62 Y3+ 1.62 Zr 1.45 Zr4+ 1.45 Nb 1.34 Nb3+ 1.34 Nb5+ 1.34 Mo 1.29 Mo3+ 1.29 Mo5+ 1.29 Mo6+ 1.29 Tc 1.27 Ru 1.24 Ru3+ 1.24 Ru4+ 1.24 Rh 1.25 Rh3+ 1.25 Rh4+ 1.25 Pd 1.28 Pd2+ 1.28 Pd4+ 1.28 Ag 1.34 Ag1+ 1.34 Ag2+ 1.34 Cd 1.41 Cd2+ 1.41 In 1.50 In3+ 1.50 Sn 1.41 Sn2+ 1.41 Sn4+ 1.41 Sb 1.41 Sb3+ 1.41 Sb5+ 1.41 Te 1.37 I 1.33 I1- 1.33 Xe 1.33 Cs 2.35 Cs1+ 2.35 Ba 1.98 Ba2+ 1.98 La 1.69 La3+ 1.69 Ce 1.65 Ce3+ 1.65 Ce4+ 1.65 Pr 1.65 Pr3+ 1.65 Pr4+ 1.65 Nd 1.64 Nd3+ 1.64 Pm 1.63 Sm 1.66 Sm3+ 1.66 Eu 1.85 Eu2+ 1.85 Eu3+ 1.85 Gd 1.61 Gd3+ 1.61 Tb 1.59 Tb3+ 1.59 Dy 1.59 Dy3+ 1.59 Ho 1.58 Ho3+ 1.58 Er 1.57 Er3+ 1.57 Tm 1.56 Tm3+ 1.56 Yb 1.70 Yb2+ 1.70 Yb3+ 1.70 Lu 1.56 Lu3+ 1.56 Hf 1.44 Hf4+ 1.44 Ta 1.34 Ta5+ 1.34 W 1.30 W6+ 1.30 Re 1.28 Os 1.26 Os4+ 1.26 Ir 1.26 Ir3+ 1.26 Ir4+ 1.26 Pt 1.29 Pt2+ 1.29 Pt4+ 1.29 Au 1.34 Au1+ 1.34 Au3+ 1.34 Hg 1.44 Hg1+ 1.44 Hg2+ 1.44 Tl 1.55 TL1+ 1.55 Tl3+ 1.55 Pb 1.54 Pb2+ 1.54 Pb4+ 1.54 Bi 1.52 Bi3+ 1.52 Bi5+ 1.52 Po 1.53 At 1.53 Rn 1.53 Fr 1.53 Ra 1.53 Ra2+ 1.53 Ac 1.53 Ac3+ 1.53 Th 1.65 Th4+ 1.65 Pa 1.53 U 1.42 U3+ 1.42 U4+ 1.42 U6+ 1.42 Np 1.42 Np3+ 1.42 Np4+ 1.42 Np6+ 1.42 Pu 1.42 Pu3+ 1.42 Pu4+ 1.42 Pu6+ 1.42 Am 1.42 Cm 1.42 Bk 1.42 Cf 1.42 save_ save_length_neutron loop_ _enumeration_default.index _enumeration_default.value H -3.739 D 6.671 H1- -3.739 He 3.26 Li -1.90 Li1+ -1.90 Be 7.79 Be2+ 7.79 B 5.30 C 6.646 N 9.36 O 5.803 O1- 5.803 F 5.654 F1- 5.654 Ne 4.547 Na 3.63 Na1+ 3.63 Mg 5.375 Mg2+ 5.375 Al 3.449 Al3+ 3.449 Si 4.149 Si4+ 4.149 P 5.13 S 2.847 Cl 9.577 Cl1- 9.577 Ar 1.909 K 3.71 K1+ 3.71 Ca 4.90 Ca2+ 4.90 Sc 12.29 Sc3+ 12.29 Ti -3.438 Ti2+ -3.438 Ti3+ -3.438 Ti4+ -3.438 V -0.3824 V2+ -0.382 V3+ -0.382 V5+ -0.382 Cr 3.635 Cr2+ 3.635 Cr3+ 3.635 Mn -3.73 Mn2+ -3.73 Mn3+ -3.73 Mn4+ -3.73 Fe 9.54 Fe2+ 9.54 Fe3+ 9.54 Co 2.50 Co2+ 2.50 Co3+ 2.50 Ni 10.3 Ni2+ 10.3 Ni3+ 10.3 Cu 7.718 Cu1+ 7.718 Cu2+ 7.718 Zn 5.689 Zn2+ 5.689 Ga 7.287 Ga3+ 7.287 Ge 8.192 Ge4+ 8.192 As 6.58 Se 7.970 Br 6.795 Br1- 6.795 Kr 7.80 Rb 7.08 Rb1+ 7.08 Sr 7.02 Sr2+ 7.02 Y 7.75 Y3+ 7.75 Zr 7.16 Zr4+ 7.16 Nb 7.054 Nb3+ 7.054 Nb5+ 7.054 Mo 6.95 Mo3+ 6.95 Mo5+ 6.95 Mo6+ 6.95 Tc 6.8 Ru 7.21 Ru3+ 7.21 Ru4+ 7.21 Rh 5.88 Rh3+ 5.88 Rh4+ 5.88 Pd 5.91 Pd2+ 5.91 Pd4+ 5.91 Ag 5.922 Ag1+ 5.922 Ag2+ 5.922 Cd 5.1 Cd2+ 5.1 In 4.065 In3+ 4.065 Sn 6.225 Sn2+ 6.225 Sn4+ 6.225 Sb 5.57 Sb3+ 5.57 Sb5+ 5.57 Te 5.80 I 5.28 I1- 5.28 Xe 4.85 Cs 5.42 Cs1+ 5.42 Ba 5.06 Ba2+ 5.06 La 8.24 La3+ 8.24 Ce 4.84 Ce3+ 4.84 Ce4+ 4.84 Pr 4.45 Pr3+ 4.45 Pr4+ 4.45 Nd 7.69 Nd3+ 7.69 Pm 12.6 Sm 4.2 Sm3+ 4.2 Eu 6.73 Eu2+ 6.73 Eu3+ 6.73 Gd 9.5 Gd3+ 9.5 Tb 7.38 Tb3+ 7.38 Dy 16.9 Dy3+ 16.9 Ho 8.08 Ho3+ 8.08 Er 8.03 Er3+ 8.03 Tm 7.07 Tm3+ 7.07 Yb 12.41 Yb2+ 12.41 Yb3+ 12.41 Lu 7.21 Lu3+ 7.21 Hf 7.77 Hf4+ 7.77 Ta 6.91 Ta5+ 6.91 W 4.77 W6+ 4.77 Re 9.2 Os 11.0 Os4+ 11.0 Ir 10.6 Ir3+ 10.6 Ir4+ 10.6 Pt 9.60 Pt2+ 9.60 Pt4+ 9.60 Au 7.63 Au1+ 7.63 Au3+ 7.63 Hg 12.692 Hg1+ 12.692 Hg2+ 12.692 Tl 8.776 TL1+ 8.776 Tl3+ 8.776 Pb 9.401 Pb2+ 9.401 Pb4+ 9.401 Bi 8.530 Bi3+ 8.530 Bi5+ 8.530 Po 0. At 0. Rn 0. Fr 0. Ra 10.0 Ra2+ 10.0 Ac 0. Ac3+ 0. Th 10.63 Th4+ 10.63 Pa 9.1 U 8.417 U3+ 8.417 U4+ 8.417 U6+ 8.417 Np 10.55 Np3+ 10.55 Np4+ 10.55 Np6+ 10.55 Pu 14.1 Pu3+ 14.1 Pu4+ 14.1 Pu6+ 14.1 Am 8.3 Cm 9.5 Bk 9.5 Cf 0. save_ save_dispersion_real_cu loop_ _enumeration_default.index _enumeration_default.value H .0 D .0 H1- .0 He .0 Li .001 Li1+ .001 Be .003 Be2+ .003 B .008 C .017 N .029 O .047 O1- .047 F .069 F1- .069 Ne .097 Na 0.129 Na1+ 0.129 Mg .165 Mg2+ .165 Al .204 Al3+ .204 Si .244 Si4+ .244 P .283 S .319 Cl .348 Cl1- .348 Ar .366 K .365 K1+ .365 Ca .341 Ca2+ .341 Sc 0.285 Sc3+ 0.285 Ti .189 Ti2+ .189 Ti3+ .189 Ti4+ .189 V .035 V2+ .035 V3+ .035 V5+ .035 Cr -.198 Cr2+ -.198 Cr3+ -.198 Mn -.568 Mn2+ -.568 Mn3+ -.568 Mn4+ -.568 Fe -1.179 Fe2+ -1.179 Fe3+ -1.179 Co -2.464 Co2+ -2.464 Co3+ -2.464 Ni -2.956 Ni2+ -2.956 Ni3+ -2.956 Cu -2.019 Cu1+ -2.019 Cu2+ -2.019 Zn -1.612 Zn2+ -1.612 Ga -1.354 Ga3+ -1.354 Ge -1.163 Ge4+ -1.163 As -1.011 Se -.879 Br -.767 Br1- -.767 Kr -.665 Rb -.574 Rb1+ -.574 Sr -.465 Sr2+ -.465 Y -.386 Y3+ -.386 Zr -.314 Zr4+ -.314 Nb -.248 Nb3+ -.248 Nb5+ -.248 Mo -.191 Mo3+ -.191 Mo5+ -.191 Mo6+ -.191 Tc -.145 Ru -.105 Ru3+ -.105 Ru4+ -.105 Rh -.077 Rh3+ -.077 Rh4+ -.077 Pd -.059 Pd2+ -.059 Pd4+ -.059 Ag -.06 Ag1+ -.06 Ag2+ -.06 Cd -.079 Cd2+ -.079 In -.126 In3+ -.126 Sn -.194 Sn2+ -.194 Sn4+ -.194 Sb -.287 Sb3+ -.287 Sb5+ -.287 Te -.418 I -.579 I1- -.579 Xe -.783 Cs -1.022 Cs1+ -1.022 Ba -1.334 Ba2+ -1.334 La -1.716 La3+ -1.716 Ce -2.17 Ce3+ -2.17 Ce4+ -2.17 Pr -2.939 Pr3+ -2.939 Pr4+ -2.939 Nd -3.431 Nd3+ -3.431 Pm -4.357 Sm -5.696 Sm3+ -5.696 Eu -7.718 Eu2+ -7.718 Eu3+ -7.718 Gd -9.242 Gd3+ -9.242 Tb -9.498 Tb3+ -9.498 Dy -10.423 Dy3+ -10.423 Ho -12.255 Ho3+ -12.255 Er -9.733 Er3+ -9.733 Tm -8.488 Tm3+ -8.488 Yb -7.701 Yb2+ -7.701 Yb3+ -7.701 Lu -7.133 Lu3+ -7.133 Hf -6.715 Hf4+ -6.715 Ta -6.351 Ta5+ -6.351 W -6.048 W6+ -6.048 Re -5.79 Os -5.581 Os4+ -5.581 Ir -5.391 Ir3+ -5.391 Ir4+ -5.391 Pt -5.233 Pt2+ -5.233 Pt4+ -5.233 Au -5.096 Au1+ -5.096 Au3+ -5.096 Hg -4.99 Hg1+ -4.99 Hg2+ -4.99 Tl -4.883 TL1+ -4.883 Tl3+ -4.883 Pb -4.818 Pb2+ -4.818 Pb4+ -4.818 Bi -4.776 Bi3+ -4.776 Bi5+ -4.776 Po -4.756 At -4.772 Rn -4.787 Fr -4.833 Ra -4.898 Ra2+ -4.898 Ac -4.994 Ac3+ -4.994 Th -5.091 Th4+ -5.091 Pa -5.216 U -5.359 U3+ -5.359 U4+ -5.359 U6+ -5.359 Np -5.529 Np3+ -5.529 Np4+ -5.529 Np6+ -5.529 Pu -5.712 Pu3+ -5.712 Pu4+ -5.712 Pu6+ -5.712 Am -5.93 Cm -6.176 Bk -6.498 Cf -6.798 save_ save_dispersion_imag_cu loop_ _enumeration_default.index _enumeration_default.value H .0 D .0 H1- .0 He .0 Li .0 Li1+ .0 Be .001 Be2+ .001 B .004 C .009 N .018 O .032 O1- .032 F .053 F1- .053 Ne .083 Na .124 Na1+ .124 Mg .177 Mg2+ .177 Al .246 Al3+ .246 Si .33 Si4+ .33 P .434 S .557 Cl .702 Cl1- .702 Ar .872 K 1.066 K1+ 1.066 Ca 1.286 Ca2+ 1.286 Sc 1.533 Sc3+ 1.533 Ti 1.807 Ti2+ 1.807 Ti3+ 1.807 Ti4+ 1.807 V 2.11 V2+ 2.11 V3+ 2.11 V5+ 2.11 Cr 2.443 Cr2+ 2.443 Cr3+ 2.443 Mn 2.808 Mn2+ 2.808 Mn3+ 2.808 Mn4+ 2.808 Fe 3.204 Fe2+ 3.204 Fe3+ 3.204 Co 3.608 Co2+ 3.608 Co3+ 3.608 Ni .509 Ni2+ .509 Ni3+ .509 Cu .589 Cu1+ .589 Cu2+ .589 Zn .678 Zn2+ .678 Ga 0.777 Ga3+ 0.777 Ge .886 Ge4+ .886 As 1.006 Se 1.139 Br 1.283 Br1- 1.283 Kr 1.439 Rb 1.608 Rb1+ 1.608 Sr 1.82 Sr2+ 1.82 Y 2.025 Y3+ 2.025 Zr 2.245 Zr4+ 2.245 Nb 2.482 Nb3+ 2.482 Nb5+ 2.482 Mo 2.735 Mo3+ 2.735 Mo5+ 2.735 Mo6+ 2.735 Tc 3.005 Ru 3.296 Ru3+ 3.296 Ru4+ 3.296 Rh 3.605 Rh3+ 3.605 Rh4+ 3.605 Pd 3.934 Pd2+ 3.934 Pd4+ 3.934 Ag 4.282 Ag1+ 4.282 Ag2+ 4.282 Cd 4.653 Cd2+ 4.653 In 5.045 In3+ 5.045 Sn 5.459 Sn2+ 5.459 Sn4+ 5.459 Sb 5.894 Sb3+ 5.894 Sb5+ 5.894 Te 6.352 I 6.835 I1- 6.835 Xe 7.348 Cs 7.904 Cs1+ 7.904 Ba 8.46 Ba2+ 8.46 La 9.036 La3+ 9.036 Ce 9.648 Ce3+ 9.648 Ce4+ 9.648 Pr 10.535 Pr3+ 10.535 Pr4+ 10.535 Nd 10.933 Nd3+ 10.933 Pm 11.614 Sm 12.32 Sm3+ 12.32 Eu 11.276 Eu2+ 11.276 Eu3+ 11.276 Gd 11.946 Gd3+ 11.946 Tb 9.242 Tb3+ 9.242 Dy 9.748 Dy3+ 9.748 Ho 3.704 Ho3+ 3.704 Er 3.937 Er3+ 3.937 Tm 4.181 Tm3+ 4.181 Yb 4.432 Yb2+ 4.432 Yb3+ 4.432 Lu 4.693 Lu3+ 4.693 Hf 4.977 Hf4+ 4.977 Ta 5.271 Ta5+ 5.271 W 5.577 W6+ 5.577 Re 5.891 Os 6.221 Os4+ 6.221 Ir 6.566 Ir3+ 6.566 Ir4+ 6.566 Pt 6.925 Pt2+ 6.925 Pt4+ 6.925 Au 7.297 Au1+ 7.297 Au3+ 7.297 Hg 7.686 Hg1+ 7.686 Hg2+ 7.686 Tl 8.089 TL1+ 8.089 Tl3+ 8.089 Pb 8.505 Pb2+ 8.505 Pb4+ 8.505 Bi 8.93 Bi3+ 8.93 Bi5+ 8.93 Po 9.383 At 9.843 Rn 10.317 Fr 10.803 Ra 11.296 Ra2+ 11.296 Ac 11.799 Ac3+ 11.799 Th 12.33 Th4+ 12.33 Pa 12.868 U 13.409 U3+ 13.409 U4+ 13.409 U6+ 13.409 Np 13.967 Np3+ 13.967 Np4+ 13.967 Np6+ 13.967 Pu 14.536 Pu3+ 14.536 Pu4+ 14.536 Pu6+ 14.536 Am 15.087 Cm 15.634 Bk 16.317 Cf 16.93 save_ save_dispersion_real_mo loop_ _enumeration_default.index _enumeration_default.value H .0 D .0 H1- .0 He .0 Li .0 Li1+ .0 Be .0 Be2+ .0 B .0 C .002 N .004 O .008 O1- .008 F .014 F1- .014 Ne .021 Na 0.03 Na1+ 0.03 Mg .042 Mg2+ .042 Al .056 Al3+ .056 Si .072 Si4+ .072 P .09 S .11 Cl .132 Cl1- .132 Ar .155 K .179 K1+ .179 Ca .203 Ca2+ .203 Sc 0.226 Sc3+ 0.226 Ti .248 Ti2+ .248 Ti3+ .248 Ti4+ .248 V .267 V2+ .267 V3+ .267 V5+ .267 Cr .284 Cr2+ .284 Cr3+ .284 Mn .295 Mn2+ .295 Mn3+ .295 Mn4+ .295 Fe .301 Fe2+ .301 Fe3+ .301 Co .299 Co2+ .299 Co3+ .299 Ni .285 Ni2+ .285 Ni3+ .285 Cu .263 Cu1+ .263 Cu2+ .263 Zn .222 Zn2+ .222 Ga 0.163 Ga3+ 0.163 Ge .081 Ge4+ .081 As -.03 Se -.178 Br -.374 Br1- -.374 Kr -.652 Rb -1.044 Rb1+ -1.044 Sr -1.657 Sr2+ -1.657 Y -2.951 Y3+ -2.951 Zr -2.965 Zr4+ -2.965 Nb -2.197 Nb3+ -2.197 Nb5+ -2.197 Mo -1.825 Mo3+ -1.825 Mo5+ -1.825 Mo6+ -1.825 Tc -1.59 Ru -1.42 Ru3+ -1.42 Ru4+ -1.42 Rh -1.287 Rh3+ -1.287 Rh4+ -1.287 Pd -1.177 Pd2+ -1.177 Pd4+ -1.177 Ag -1.085 Ag1+ -1.085 Ag2+ -1.085 Cd -1.005 Cd2+ -1.005 In -.936 In3+ -.936 Sn -.873 Sn2+ -.873 Sn4+ -.873 Sb -.816 Sb3+ -.816 Sb5+ -.816 Te -.772 I -.726 I1- -.726 Xe -.684 Cs -.644 Cs1+ -.644 Ba -.613 Ba2+ -.613 La -.588 La3+ -.588 Ce -.564 Ce3+ -.564 Ce4+ -.564 Pr -.53 Pr3+ -.53 Pr4+ -.53 Nd -.535 Nd3+ -.535 Pm -.53 Sm -.533 Sm3+ -.533 Eu -.542 Eu2+ -.542 Eu3+ -.542 Gd -.564 Gd3+ -.564 Tb -.591 Tb3+ -.591 Dy -.619 Dy3+ -.619 Ho -.666 Ho3+ -.666 Er -.723 Er3+ -.723 Tm -.795 Tm3+ -.795 Yb -.884 Yb2+ -.884 Yb3+ -.884 Lu -.988 Lu3+ -.988 Hf -1.118 Hf4+ -1.118 Ta -1.258 Ta5+ -1.258 W -1.421 W6+ -1.421 Re -1.598 Os -1.816 Os4+ -1.816 Ir -2.066 Ir3+ -2.066 Ir4+ -2.066 Pt -2.352 Pt2+ -2.352 Pt4+ -2.352 Au -2.688 Au1+ -2.688 Au3+ -2.688 Hg -3.084 Hg1+ -3.084 Hg2+ -3.084 Tl -3.556 TL1+ -3.556 Tl3+ -3.556 Pb -4.133 Pb2+ -4.133 Pb4+ -4.133 Bi -4.861 Bi3+ -4.861 Bi5+ -4.861 Po -5.924 At -7.444 Rn -8.862 Fr -7.912 Ra -7.62 Ra2+ -7.62 Ac -7.725 Ac3+ -7.725 Th -8.127 Th4+ -8.127 Pa -8.96 U -10.673 U3+ -10.673 U4+ -10.673 U6+ -10.673 Np -11.158 Np3+ -11.158 Np4+ -11.158 Np6+ -11.158 Pu -9.725 Pu3+ -9.725 Pu4+ -9.725 Pu6+ -9.725 Am -8.926 Cm -8.416 Bk -7.99 Cf -7.683 save_ save_dispersion_imag_mo loop_ _enumeration_default.index _enumeration_default.value H .0 D .0 H1- .0 He .0 Li .0 Li1+ .0 Be .0 Be2+ .0 B .001 C .002 N .003 O .006 O1- .006 F .01 F1- .01 Ne .016 Na .025 Na1+ .025 Mg .036 Mg2+ .036 Al .052 Al3+ .052 Si .071 Si4+ .071 P .095 S .124 Cl .159 Cl1- .159 Ar .201 K .25 K1+ .25 Ca .306 Ca2+ .306 Sc 0.372 Sc3+ 0.372 Ti .446 Ti2+ .446 Ti3+ .446 Ti4+ .446 V .53 V2+ .53 V3+ .53 V5+ .53 Cr .624 Cr2+ .624 Cr3+ .624 Mn .729 Mn2+ .729 Mn3+ .729 Mn4+ .729 Fe .845 Fe2+ .845 Fe3+ .845 Co .973 Co2+ .973 Co3+ .973 Ni 1.113 Ni2+ 1.113 Ni3+ 1.113 Cu 1.266 Cu1+ 1.266 Cu2+ 1.266 Zn 1.431 Zn2+ 1.431 Ga 1.609 Ga3+ 1.609 Ge 1.801 Ge4+ 1.801 As 2.007 Se 2.223 Br 2.456 Br1- 2.456 Kr 2.713 Rb 2.973 Rb1+ 2.973 Sr 3.264 Sr2+ 3.264 Y 3.542 Y3+ 3.542 Zr .56 Zr4+ .56 Nb 0.621 Nb3+ 0.621 Nb5+ 0.621 Mo .688 Mo3+ .688 Mo5+ .688 Mo6+ .688 Tc .759 Ru .836 Ru3+ .836 Ru4+ .836 Rh .919 Rh3+ .919 Rh4+ .919 Pd 1.007 Pd2+ 1.007 Pd4+ 1.007 Ag 1.101 Ag1+ 1.101 Ag2+ 1.101 Cd 1.202 Cd2+ 1.202 In 1.31 In3+ 1.31 Sn 1.424 Sn2+ 1.424 Sn4+ 1.424 Sb 1.546 Sb3+ 1.546 Sb5+ 1.546 Te 1.675 I 1.812 I1- 1.812 Xe 1.958 Cs 2.119 Cs1+ 2.119 Ba 2.282 Ba2+ 2.282 La 2.452 La3+ 2.452 Ce 2.632 Ce3+ 2.632 Ce4+ 2.632 Pr 2.845 Pr3+ 2.845 Pr4+ 2.845 Nd 3.018 Nd3+ 3.018 Pm 3.225 Sm 3.442 Sm3+ 3.442 Eu 3.669 Eu2+ 3.669 Eu3+ 3.669 Gd 3.904 Gd3+ 3.904 Tb 4.151 Tb3+ 4.151 Dy 4.41 Dy3+ 4.41 Ho 4.678 Ho3+ 4.678 Er 4.958 Er3+ 4.958 Tm 5.248 Tm3+ 5.248 Yb 5.548 Yb2+ 5.548 Yb3+ 5.548 Lu 5.858 Lu3+ 5.858 Hf 6.185 Hf4+ 6.185 Ta 6.523 Ta5+ 6.523 W 6.872 W6+ 6.872 Re 7.232 Os 7.605 Os4+ 7.605 Ir 7.99 Ir3+ 7.99 Ir4+ 7.99 Pt 8.388 Pt2+ 8.388 Pt4+ 8.388 Au 8.798 Au1+ 8.798 Au3+ 8.798 Hg 9.223 Hg1+ 9.223 Hg2+ 9.223 Tl 9.659 TL1+ 9.659 Tl3+ 9.659 Pb 10.102 Pb2+ 10.102 Pb4+ 10.102 Bi 10.559 Bi3+ 10.559 Bi5+ 10.559 Po 11.042 At 9.961 Rn 10.403 Fr 7.754 Ra 8.105 Ra2+ 8.105 Ac 8.472 Ac3+ 8.472 Th 8.87 Th4+ 8.87 Pa 9.284 U 9.654 U3+ 9.654 U4+ 9.654 U6+ 9.654 Np 4.148 Np3+ 4.148 Np4+ 4.148 Np6+ 4.148 Pu 4.33 Pu3+ 4.33 Pu4+ 4.33 Pu6+ 4.33 Am 4.511 Cm 4.697 Bk 4.908 Cf 5.107 save_ save_Cromer_Mann_a1 loop_ _enumeration_default.index _enumeration_default.value H .493002 D .493002 H1- .897661 He 0.8734 Li 1.1282 Li1+ .6968 Be 1.5919 Be2+ 6.2603 B 2.0545 C 2.31 N 12.2126 O 3.0485 O1- 4.1916 F 3.5392 F1- 3.6322 Ne 3.9553 Na 4.7626 Na1+ 3.2565 Mg 5.4204 Mg2+ 3.4988 Al 6.4202 Al3+ 4.17448 Si 6.2915 Si4+ 4.43918 P 6.4345 S 6.9053 Cl 11.4604 Cl1- 18.2915 Ar 7.4845 K 8.2186 K1+ 7.9578 Ca 8.6266 Ca2+ 15.6348 Sc 9.189 Sc3+ 13.4008 Ti 9.7595 Ti2+ 9.11423 Ti3+ 17.7344 Ti4+ 19.5114 V 10.2971 V2+ 10.106 V3+ 9.43141 V5+ 15.6887 Cr 10.6406 Cr2+ 9.54034 Cr3+ 9.6809 Mn 11.2819 Mn2+ 10.8061 Mn3+ 9.84521 Mn4+ 9.96253 Fe 11.7695 Fe2+ 11.0424 Fe3+ 11.1764 Co 12.2841 Co2+ 11.2296 Co3+ 10.338 Ni 12.8376 Ni2+ 11.4166 Ni3+ 10.7806 Cu 13.338 Cu1+ 11.9475 Cu2+ 11.8168 Zn 14.0743 Zn2+ 11.9719 Ga 15.2354 Ga3+ 12.692 Ge 16.0816 Ge4+ 12.9172 As 16.6723 Se 17.0006 Br 17.1789 Br1- 17.1718 Kr 17.3555 Rb 17.1784 Rb1+ 17.5816 Sr 17.5663 Sr2+ 18.0874 Y 17.776 Y3+ 17.9268 Zr 17.8765 Zr4+ 18.1668 Nb 17.6142 Nb3+ 19.8812 Nb5+ 17.9163 Mo 3.7025 Mo3+ 21.1664 Mo5+ 21.0149 Mo6+ 17.8871 Tc 19.1301 Ru 19.2674 Ru3+ 18.5638 Ru4+ 18.5003 Rh 19.2957 Rh3+ 18.8785 Rh4+ 18.8545 Pd 19.3319 Pd2+ 19.1701 Pd4+ 19.2493 Ag 19.2808 Ag1+ 19.1812 Ag2+ 19.1643 Cd 19.2214 Cd2+ 19.1514 In 19.1624 In3+ 19.1045 Sn 19.1889 Sn2+ 19.1094 Sn4+ 18.9333 Sb 19.6418 Sb3+ 18.9755 Sb5+ 19.8685 Te 19.9644 I 20.1472 I1- 20.2332 Xe 20.2933 Cs 20.3892 Cs1+ 20.3524 Ba 20.3361 Ba2+ 20.1807 La 20.578 La3+ 20.2489 Ce 21.1671 Ce3+ 20.8036 Ce4+ 20.3235 Pr 22.044 Pr3+ 21.3727 Pr4+ 20.9413 Nd 22.6845 Nd3+ 21.961 Pm 23.3405 Sm 24.0042 Sm3+ 23.1504 Eu 24.6274 Eu2+ 24.0063 Eu3+ 23.7497 Gd 25.0709 Gd3+ 24.3466 Tb 25.8976 Tb3+ 24.9559 Dy 26.507 Dy3+ 25.5395 Ho 26.9049 Ho3+ 26.1296 Er 27.6563 Er3+ 26.722 Tm 28.1819 Tm3+ 27.3083 Yb 28.6641 Yb2+ 28.1209 Yb3+ 27.8917 Lu 28.9476 Lu3+ 28.4628 Hf 29.144 Hf4+ 28.8131 Ta 29.2024 Ta5+ 29.1587 W 29.0818 W6+ 29.4936 Re 28.7621 Os 28.1894 Os4+ 30.419 Ir 27.3049 Ir3+ 30.4156 Ir4+ 30.7058 Pt 27.0059 Pt2+ 29.8429 Pt4+ 30.9612 Au 16.8819 Au1+ 28.0109 Au3+ 30.6886 Hg 20.6809 Hg1+ 25.0853 Hg2+ 29.5641 Tl 27.5446 TL1+ 21.3985 Tl3+ 30.8695 Pb 31.0617 Pb2+ 21.7886 Pb4+ 32.1244 Bi 33.3689 Bi3+ 21.8053 Bi5+ 33.5364 Po 34.6726 At 35.3163 Rn 35.5631 Fr 35.9299 Ra 35.7630 Ra2+ 35.2150 Ac 35.6597 Ac3+ 35.1736 Th 35.5645 Th4+ 35.1007 Pa 35.8847 U 36.0228 U3+ 35.5747 U4+ 35.3715 U6+ 34.8509 Np 36.1874 Np3+ 35.7074 Np4+ 35.5103 Np6+ 35.0136 Pu 36.5254 Pu3+ 35.8400 Pu4+ 35.6493 Pu6+ 35.1736 Am 36.6706 Cm 36.6488 Bk 36.7881 Cf 36.9185 save_ save_Cromer_Mann_b1 loop_ _enumeration_default.index _enumeration_default.value H 10.5109 D 10.5109 H1- 53.1368 He 9.1037 Li 3.9546 Li1+ 4.6237 Be 43.6427 Be2+ .0027 B 23.2185 C 20.8439 N .0057 O 13.2771 O1- 12.8573 F 10.2825 F1- 5.27756 Ne 8.4042 Na 3.285 Na1+ 2.6671 Mg 2.8275 Mg2+ 2.1676 Al 3.0387 Al3+ 1.93816 Si 2.4386 Si4+ 1.64167 P 1.9067 S 1.4679 Cl .0104 Cl1- .0066 Ar 0.9072 K 12.7949 K1+ 12.6331 Ca 10.4421 Ca2+ -.0074 Sc 9.0213 Sc3+ .29854 Ti 7.8508 Ti2+ 7.5243 Ti3+ .22061 Ti4+ .178847 V 6.8657 V2+ 6.8818 V3+ 6.39535 V5+ .679003 Cr 6.1038 Cr2+ 5.66078 Cr3+ 5.59463 Mn 5.3409 Mn2+ 5.2796 Mn3+ 4.91797 Mn4+ 4.8485 Fe 4.7611 Fe2+ 4.6538 Fe3+ 4.6147 Co 4.2791 Co2+ 4.1231 Co3+ 3.90969 Ni 3.8785 Ni2+ 3.6766 Ni3+ 3.5477 Cu 3.5828 Cu1+ 3.3669 Cu2+ 3.37484 Zn 3.2655 Zn2+ 2.9946 Ga 3.0669 Ga3+ 2.81262 Ge 2.8509 Ge4+ 2.53718 As 2.6345 Se 2.4098 Br 2.1723 Br1- 2.2059 Kr 1.9384 Rb 1.7888 Rb1+ 1.7139 Sr 1.5564 Sr2+ 1.4907 Y 1.4029 Y3+ 1.35417 Zr 1.27618 Zr4+ 1.2148 Nb 1.18865 Nb3+ .019175 Nb5+ 1.12446 Mo .2772 Mo3+ .014734 Mo5+ .014345 Mo6+ 1.03649 Tc .864132 Ru .80852 Ru3+ .847329 Ru4+ .844582 Rh .751536 Rh3+ .764252 Rh4+ .760825 Pd .698655 Pd2+ .696219 Pd4+ .683839 Ag .6446 Ag1+ .646179 Ag2+ .645643 Cd .5946 Cd2+ .597922 In .5476 In3+ .551522 Sn 5.8303 Sn2+ .5036 Sn4+ 5.764 Sb 5.3034 Sb3+ .467196 Sb5+ 5.44853 Te 4.81742 I 4.347 I1- 4.3579 Xe 3.9282 Cs 3.569 Cs1+ 3.552 Ba 3.216 Ba2+ 3.21367 La 2.94817 La3+ 2.9207 Ce 2.81219 Ce3+ 2.77691 Ce4+ 2.65941 Pr 2.77393 Pr3+ 2.6452 Pr4+ 2.54467 Nd 2.66248 Nd3+ 2.52722 Pm 2.5627 Sm 2.47274 Sm3+ 2.31641 Eu 2.3879 Eu2+ 2.27783 Eu3+ 2.22258 Gd 2.25341 Gd3+ 2.13553 Tb 2.24256 Tb3+ 2.05601 Dy 2.1802 Dy3+ 1.9804 Ho 2.07051 Ho3+ 1.91072 Er 2.07356 Er3+ 1.84659 Tm 2.02859 Tm3+ 1.78711 Yb 1.9889 Yb2+ 1.78503 Yb3+ 1.73272 Lu 1.90182 Lu3+ 1.68216 Hf 1.83262 Hf4+ 1.59136 Ta 1.77333 Ta5+ 1.50711 W 1.72029 W6+ 1.42755 Re 1.67191 Os 1.62903 Os4+ 1.37113 Ir 1.59279 Ir3+ 1.34323 Ir4+ 1.30923 Pt 1.51293 Pt2+ 1.32927 Pt4+ 1.24813 Au .4611 Au1+ 1.35321 Au3+ 1.2199 Hg .545 Hg1+ 1.39507 Hg2+ 1.21152 Tl .65515 TL1+ 1.4711 Tl3+ 1.1008 Pb .6902 Pb2+ 1.3366 Pb4+ 1.00566 Bi .704 Bi3+ 1.2356 Bi5+ .91654 Po .700999 At .685870 Rn .6631 Fr .646453 Ra .616341 Ra2+ .604909 Ac .589092 Ac3+ .579689 Th .563359 Th4+ .555054 Pa .547751 U .5293 U3+ .520480 U4+ .516598 U6+ .507079 Np .511929 Np3+ .502322 Np4+ .498626 Np6+ .489810 Pu .499384 Pu3+ .484938 Pu4+ .481422 Pu6+ .473204 Am .483629 Cm .465154 Bk .451018 Cf .437533 save_ save_Cromer_Mann_a2 loop_ _enumeration_default.index _enumeration_default.value H .322912 D .322912 H1- .565616 He 0.6309 Li .7508 Li1+ .7888 Be 1.1278 Be2+ .8849 B 1.3326 C 1.02 N 3.1322 O 2.2868 O1- 1.63969 F 2.6412 F1- 3.51057 Ne 3.1125 Na 3.1736 Na1+ 3.9362 Mg 2.1735 Mg2+ 3.8378 Al 1.9002 Al3+ 3.3876 Si 3.0353 Si4+ 3.20345 P 4.1791 S 5.2034 Cl 7.1964 Cl1- 7.2084 Ar 6.6623 K 7.4398 K1+ 7.4917 Ca 7.3873 Ca2+ 7.9518 Sc 7.3679 Sc3+ 8.0273 Ti 7.3558 Ti2+ 7.62174 Ti3+ 8.73816 Ti4+ 8.23473 V 7.3511 V2+ 7.3541 V3+ 7.7419 V5+ 8.14208 Cr 7.3537 Cr2+ 7.7509 Cr3+ 7.81136 Mn 7.3573 Mn2+ 7.362 Mn3+ 7.87194 Mn4+ 7.97057 Fe 7.3573 Fe2+ 7.374 Fe3+ 7.3863 Co 7.3409 Co2+ 7.3883 Co3+ 7.88173 Ni 7.292 Ni2+ 7.4005 Ni3+ 7.75868 Cu 7.1676 Cu1+ 7.3573 Cu2+ 7.11181 Zn 7.0318 Zn2+ 7.3862 Ga 6.7006 Ga3+ 6.69883 Ge 6.3747 Ge4+ 6.70003 As 6.0701 Se 5.8196 Br 5.2358 Br1- 6.3338 Kr 6.7286 Rb 9.6435 Rb1+ 7.6598 Sr 9.8184 Sr2+ 8.1373 Y 10.2946 Y3+ 9.1531 Zr 10.948 Zr4+ 10.0562 Nb 12.0144 Nb3+ 18.0653 Nb5+ 13.3417 Mo 17.2356 Mo3+ 18.2017 Mo5+ 18.0992 Mo6+ 11.175 Tc 11.0948 Ru 12.9182 Ru3+ 13.2885 Ru4+ 13.1787 Rh 14.3501 Rh3+ 14.1259 Rh4+ 13.9806 Pd 15.5017 Pd2+ 15.2096 Pd4+ 14.79 Ag 16.6885 Ag1+ 15.9719 Ag2+ 16.2456 Cd 17.6444 Cd2+ 17.2535 In 18.5596 In3+ 18.1108 Sn 19.1005 Sn2+ 19.0548 Sn4+ 19.7131 Sb 19.0455 Sb3+ 18.933 Sb5+ 19.0302 Te 19.0138 I 18.9949 I1- 18.997 Xe 19.0298 Cs 19.1062 Cs1+ 19.1278 Ba 19.297 Ba2+ 19.1136 La 19.599 La3+ 19.3763 Ce 19.7695 Ce3+ 19.559 Ce4+ 19.8186 Pr 19.6697 Pr3+ 19.7491 Pr4+ 20.0539 Nd 19.6847 Nd3+ 19.9339 Pm 19.6095 Sm 19.4258 Sm3+ 20.2599 Eu 19.0886 Eu2+ 19.9504 Eu3+ 20.3745 Gd 19.0798 Gd3+ 20.4208 Tb 18.2185 Tb3+ 20.3271 Dy 17.6383 Dy3+ 20.2861 Ho 17.294 Ho3+ 20.0994 Er 16.4285 Er3+ 19.7748 Tm 15.8851 Tm3+ 19.332 Yb 15.4345 Yb2+ 17.6817 Yb3+ 18.7614 Lu 15.2208 Lu3+ 18.121 Hf 15.1726 Hf4+ 18.4601 Ta 15.2293 Ta5+ 18.8407 W 15.43 W6+ 19.3763 Re 15.7189 Os 16.155 Os4+ 15.2637 Ir 16.7296 Ir3+ 15.862 Ir4+ 15.5512 Pt 17.7639 Pt2+ 16.7224 Pt4+ 15.9829 Au 18.5913 Au1+ 17.8204 Au3+ 16.9029 Hg 19.0417 Hg1+ 18.4973 Hg2+ 18.06 Tl 19.1584 TL1+ 20.4723 Tl3+ 18.3841 Pb 13.0637 Pb2+ 19.5682 Pb4+ 18.8003 Bi 12.951 Bi3+ 19.5026 Bi5+ 25.0946 Po 15.4733 At 19.0211 Rn 21.2816 Fr 23.0547 Ra 22.9064 Ra2+ 21.6700 Ac 23.1032 Ac3+ 22.1112 Th 23.4219 Th4+ 22.4418 Pa 23.2948 U 23.4128 U3+ 22.5259 U4+ 22.5326 U6+ 22.7584 Np 23.5964 Np3+ 22.6130 Np4+ 22.5787 Np6+ 22.7286 Pu 23.8083 Pu3+ 22.7169 Pu4+ 22.6460 Pu6+ 22.7181 Am 24.0992 Cm 24.4096 Bk 24.7736 Cf 25.1995 save_ save_Cromer_Mann_b2 loop_ _enumeration_default.index _enumeration_default.value H 26.1257 D 26.1257 H1- 15.187 He 3.3568 Li 1.0524 Li1+ 1.9557 Be 1.8623 Be2+ .8313 B 1.021 C 10.2075 N 9.8933 O 5.7011 O1- 4.17236 F 4.2944 F1- 14.7353 Ne 3.4262 Na 8.8422 Na1+ 6.1153 Mg 79.2611 Mg2+ 4.7542 Al .7426 Al3+ 4.14553 Si 32.3337 Si4+ 3.43757 P 27.157 S 22.2151 Cl 1.1662 Cl1- 1.1717 Ar 14.8407 K .7748 K1+ .7674 Ca .6599 Ca2+ .6089 Sc .5729 Sc3+ 7.9629 Ti .5 Ti2+ .457585 Ti3+ 7.04716 Ti4+ 6.67018 V .4385 V2+ .4409 V3+ .383349 V5+ 5.40135 Cr .392 Cr2+ .344261 Cr3+ .334393 Mn .3432 Mn2+ .3435 Mn3+ .294393 Mn4+ .283303 Fe .3072 Fe2+ .3053 Fe3+ .3005 Co .2784 Co2+ .2726 Co3+ .238668 Ni .2565 Ni2+ .2449 Ni3+ .22314 Cu .247 Cu1+ .2274 Cu2+ .244078 Zn .2333 Zn2+ .2031 Ga .2412 Ga3+ .22789 Ge .2516 Ge4+ .205855 As .2647 Se .2726 Br 16.5796 Br1- 19.3345 Kr 16.5623 Rb 17.3151 Rb1+ 14.7957 Sr 14.0988 Sr2+ 12.6963 Y 12.8006 Y3+ 11.2145 Zr 11.916 Zr4+ 10.1483 Nb 11.766 Nb3+ 1.13305 Nb5+ .028781 Mo 1.0958 Mo3+ 1.03031 Mo5+ 1.02238 Mo6+ 8.48061 Tc 8.14487 Ru 8.43467 Ru3+ 8.37164 Ru4+ 8.12534 Rh 8.21758 Rh3+ 7.84438 Rh4+ 7.62436 Pd 7.98929 Pd2+ 7.55573 Pd4+ 7.14833 Ag 7.4726 Ag1+ 7.19123 Ag2+ 7.18544 Cd 6.9089 Cd2+ 6.80639 In 6.3776 In3+ 6.3247 Sn .5031 Sn2+ 5.8378 Sn4+ .4655 Sb .4607 Sb3+ 5.22126 Sb5+ .467973 Te .420885 I .3814 I1- .3815 Xe 0.344 Cs .3107 Cs1+ .3086 Ba .2756 Ba2+ .28331 La .244475 La3+ .250698 Ce .226836 Ce3+ .23154 Ce4+ .21885 Pr .222087 Pr3+ .214299 Pr4+ .202481 Nd .210628 Nd3+ .199237 Pm 0.202088 Sm .196451 Sm3+ .174081 Eu .1942 Eu2+ .17353 Eu3+ .16394 Gd .181951 Gd3+ .155525 Tb .196143 Tb3+ .149525 Dy .202172 Dy3+ .143384 Ho .19794 Ho3+ .139358 Er .223545 Er3+ .13729 Tm .238849 Tm3+ .136974 Yb .25711 Yb2+ .15997 Yb3+ .13879 Lu 9.98519 Lu3+ .142292 Hf 9.5999 Hf4+ .128903 Ta 9.37046 Ta5+ .116741 W 9.2259 W6+ .104621 Re 9.09227 Os 8.97948 Os4+ 6.84706 Ir 8.86553 Ir3+ 7.10909 Ir4+ 6.71983 Pt 8.81174 Pt2+ 7.38979 Pt4+ 6.60834 Au 8.6216 Au1+ 7.7395 Au3+ 6.82872 Hg 8.4484 Hg1+ 7.65105 Hg2+ 7.05639 Tl 8.70751 TL1+ .517394 Tl3+ 6.53852 Pb 2.3576 Pb2+ .488383 Pb4+ 6.10926 Bi 2.9238 Bi3+ 6.24149 Bi5+ .039042 Po 3.55078 At 3.97458 Rn 4.0691 Fr 4.17619 Ra 3.87135 Ra2+ 3.57670 Ac 3.65155 Ac3+ 3.41437 Th 3.46204 Th4+ 3.24498 Pa 3.41519 U 3.3253 U3+ 3.12293 U4+ 3.05053 U6+ 2.89030 Np 3.25396 Np3+ 3.03807 Np4+ 2.96627 Np6+ 2.81099 Pu 3.26371 Pu3+ 2.96118 Pu4+ 2.89020 Pu6+ 2.73848 Am 3.20647 Cm 3.08997 Bk 3.04619 Cf 3.00775 save_ save_Cromer_Mann_a3 loop_ _enumeration_default.index _enumeration_default.value H .140191 D .140191 H1- .415815 He 0.3112 Li .6175 Li1+ .3414 Be .5391 Be2+ .7993 B 1.0979 C 1.5886 N 2.0125 O 1.5463 O1- 1.52673 F 1.517 F1- 1.26064 Ne 1.4546 Na 1.2674 Na1+ 1.3998 Mg 1.2269 Mg2+ 1.3284 Al 1.5936 Al3+ 1.20296 Si 1.9891 Si4+ 1.19453 P 1.78 S 1.4379 Cl 6.2556 Cl1- 6.5337 Ar 0.6539 K 1.0519 K1+ 6.359 Ca 1.5899 Ca2+ 8.4372 Sc 1.6409 Sc3+ 1.65943 Ti 1.6991 Ti2+ 2.2793 Ti3+ 5.25691 Ti4+ 2.01341 V 2.0703 V2+ 2.2884 V3+ 2.15343 V5+ 2.03081 Cr 3.324 Cr2+ 3.58274 Cr3+ 2.87603 Mn 3.0193 Mn2+ 3.5268 Mn3+ 3.56531 Mn4+ 2.76067 Fe 3.5222 Fe2+ 4.1346 Fe3+ 3.3948 Co 4.0034 Co2+ 4.7393 Co3+ 4.76795 Ni 4.4438 Ni2+ 5.3442 Ni3+ 5.22746 Cu 5.6158 Cu1+ 6.2455 Cu2+ 5.78135 Zn 5.1652 Zn2+ 6.4668 Ga 4.3591 Ga3+ 6.06692 Ge 3.7068 Ge4+ 6.06791 As 3.4313 Se 3.9731 Br 5.6377 Br1- 5.5754 Kr 5.5493 Rb 5.1399 Rb1+ 5.8981 Sr 5.422 Sr2+ 2.5654 Y 5.72629 Y3+ 1.76795 Zr 5.41732 Zr4+ 1.01118 Nb 4.04183 Nb3+ 11.0177 Nb5+ 10.799 Mo 12.8876 Mo3+ 11.7423 Mo5+ 11.4632 Mo6+ 6.57891 Tc 4.64901 Ru 4.86337 Ru3+ 9.32602 Ru4+ 4.71304 Rh 4.73425 Rh3+ 3.32515 Rh4+ 2.53464 Pd 5.29537 Pd2+ 4.32234 Pd4+ 2.89289 Ag 4.8045 Ag1+ 5.27475 Ag2+ 4.3709 Cd 4.461 Cd2+ 4.47128 In 4.2948 In3+ 3.78897 Sn 4.4585 Sn2+ 4.5648 Sn4+ 3.4182 Sb 5.0371 Sb3+ 5.10789 Sb5+ 2.41253 Te 6.14487 I 7.5138 I1- 7.8069 Xe 8.9767 Cs 10.662 Cs1+ 10.2821 Ba 10.888 Ba2+ 10.9054 La 11.3727 La3+ 11.6323 Ce 11.8513 Ce3+ 11.9369 Ce4+ 12.1233 Pr 12.3856 Pr3+ 12.1329 Pr4+ 12.4668 Nd 12.774 Nd3+ 12.12 Pm 13.1235 Sm 13.4396 Sm3+ 11.9202 Eu 13.7603 Eu2+ 11.8034 Eu3+ 11.8509 Gd 13.8518 Gd3+ 11.8708 Tb 14.3167 Tb3+ 12.2471 Dy 14.5596 Dy3+ 11.9812 Ho 14.5583 Ho3+ 11.9788 Er 14.9779 Er3+ 12.1506 Tm 15.1542 Tm3+ 12.3339 Yb 15.3087 Yb2+ 13.3335 Yb3+ 12.6072 Lu 15.1 Lu3+ 12.8429 Hf 14.7586 Hf4+ 12.7285 Ta 14.5135 Ta5+ 12.8268 W 14.4327 W6+ 13.0544 Re 14.5564 Os 14.9305 Os4+ 14.7458 Ir 15.6115 Ir3+ 13.6145 Ir4+ 14.2326 Pt 15.7131 Pt2+ 13.2153 Pt4+ 13.7348 Au 25.5582 Au1+ 14.3359 Au3+ 12.7801 Hg 21.6575 Hg1+ 16.8883 Hg2+ 12.8374 Tl 15.538 TL1+ 18.7478 Tl3+ 11.9328 Pb 18.442 Pb2+ 19.1406 Pb4+ 12.0175 Bi 16.5877 Bi3+ 19.1053 Bi5+ 19.2497 Po 13.1138 At 9.49887 Rn 8.0037 Fr 12.1439 Ra 12.4739 Ra2+ 7.91342 Ac 12.5977 Ac3+ 8.19216 Th 12.7473 Th4+ 9.78554 Pa 14.1891 U 14.9491 U3+ 12.2165 U4+ 12.0291 U6+ 14.0099 Np 15.6402 Np3+ 12.9898 Np4+ 12.7766 Np6+ 14.3884 Pu 16.7707 Pu3+ 13.5807 Pu4+ 13.3595 Pu6+ 14.7635 Am 17.3415 Cm 17.3990 Bk 17.8919 Cf 18.3317 save_ save_Cromer_Mann_b3 loop_ _enumeration_default.index _enumeration_default.value H 3.14236 D 3.14236 H1- 186.576 He 22.9276 Li 85.3905 Li1+ .6316 Be 103.483 Be2+ 2.2758 B 60.3498 C .5687 N 28.9975 O .3239 O1- 47.0179 F .2615 F1- .442258 Ne 0.2306 Na .3136 Na1+ .2001 Mg .3808 Mg2+ .185 Al 31.5472 Al3+ .228753 Si .6785 Si4+ .2149 P .526 S .2536 Cl 18.5194 Cl1- 19.5424 Ar 43.8983 K 213.187 K1+ -.002 Ca 85.7484 Ca2+ 10.3116 Sc 136.108 Sc3+ -.28604 Ti 35.6338 Ti2+ 19.5361 Ti3+ -.15762 Ti4+ -.29263 V 26.8938 V2+ 20.3004 V3+ 15.1908 V5+ 9.97278 Cr 20.2626 Cr2+ 13.3075 Cr3+ 12.8288 Mn 17.8674 Mn2+ 14.343 Mn3+ 10.8171 Mn4+ 10.4852 Fe 15.3535 Fe2+ 12.0546 Fe3+ 11.6729 Co 13.5359 Co2+ 10.2443 Co3+ 8.35583 Ni 12.1763 Ni2+ 8.873 Ni3+ 7.64468 Cu 11.3966 Cu1+ 8.6625 Cu2+ 7.9876 Zn 10.3163 Zn2+ 7.0826 Ga 10.7805 Ga3+ 6.36441 Ge 11.4468 Ge4+ 5.47913 As 12.9479 Se 15.2372 Br .2609 Br1- .2871 Kr 0.2261 Rb .2748 Rb1+ .1603 Sr .1664 Sr2+ 24.5651 Y .125599 Y3+ 22.6599 Zr .117622 Zr4+ 21.6054 Nb .204785 Nb3+ 10.1621 Nb5+ 9.28206 Mo 11.004 Mo3+ 9.53659 Mo5+ 8.78809 Mo6+ .058881 Tc 21.5707 Ru 24.7997 Ru3+ .017662 Ru4+ .036495 Rh 25.8749 Rh3+ 21.2487 Rh4+ 19.3317 Pd 25.2052 Pd2+ 22.5057 Pd4+ 17.9144 Ag 24.6605 Ag1+ 21.7326 Ag2+ 21.4072 Cd 24.7008 Cd2+ 20.2521 In 25.8499 In3+ 17.3595 Sn 26.8909 Sn2+ 23.3752 Sn4+ 14.0049 Sb 27.9074 Sb3+ 19.5902 Sb5+ 14.1259 Te 28.5284 I 27.766 I1- 29.5259 Xe 26.4659 Cs 24.3879 Cs1+ 23.7128 Ba 20.2073 Ba2+ 20.0558 La 18.7726 La3+ 17.8211 Ce 17.6083 Ce3+ 16.5408 Ce4+ 15.7992 Pr 16.7669 Pr3+ 15.323 Pr4+ 14.8137 Nd 15.885 Nd3+ 14.1783 Pm 15.1009 Sm 14.3996 Sm3+ 12.1571 Eu 13.7546 Eu2+ 11.6096 Eu3+ 11.311 Gd 12.9331 Gd3+ 10.5782 Tb 12.6648 Tb3+ 10.0499 Dy 12.1899 Dy3+ 9.34972 Ho 11.4407 Ho3+ 8.80018 Er 11.3604 Er3+ 8.36225 Tm 10.9975 Tm3+ 7.96778 Yb 10.6647 Yb2+ 8.18304 Yb3+ 7.64412 Lu .261033 Lu3+ 7.33727 Hf .275116 Hf4+ 6.76232 Ta .295977 Ta5+ 6.31524 W .321703 W6+ 5.93667 Re .3505 Os .382661 Os4+ .165191 Ir .417916 Ir3+ .204633 Ir4+ .167252 Pt .424593 Pt2+ .263297 Pt4+ .16864 Au 1.4826 Au1+ .356752 Au3+ .212867 Hg 1.5729 Hg1+ .443378 Hg2+ .284738 Tl 1.96347 TL1+ 7.43463 Tl3+ .219074 Pb 8.618 Pb2+ 6.7727 Pb4+ .147041 Bi 8.7937 Bi3+ .469999 Bi5+ 5.71414 Po 9.55642 At 11.3824 Rn 14.0422 Fr 23.1052 Ra 19.9887 Ra2+ 12.6010 Ac 18.5990 Ac3+ 12.9187 Th 17.8309 Th4+ 13.4661 Pa 16.9235 U 16.0927 U3+ 12.7148 U4+ 12.5723 U6+ 13.1767 Np 15.3622 Np3+ 12.1449 Np4+ 11.9484 Np6+ 12.3300 Pu 14.9455 Pu3+ 11.5331 Pu4+ 11.3160 Pu6+ 11.5530 Am 14.3136 Cm 13.4346 Bk 12.8946 Cf 12.4044 save_ save_Cromer_Mann_a4 loop_ _enumeration_default.index _enumeration_default.value H .04081 D .04081 H1- .116973 He 0.178 Li .4653 Li1+ .1563 Be .7029 Be2+ .1647 B .7068 C .865 N 1.1663 O .867 O1- -20.307 F 1.0243 F1- .940706 Ne 1.1251 Na 1.1128 Na1+ 1.0032 Mg 2.3073 Mg2+ .8497 Al 1.9646 Al3+ .528137 Si 1.541 Si4+ .41653 P 1.4908 S 1.5863 Cl 1.6455 Cl1- 2.3386 Ar 1.6442 K .8659 K1+ 1.1915 Ca 1.0211 Ca2+ .8537 Sc 1.468 Sc3+ 1.57936 Ti 1.9021 Ti2+ .087899 Ti3+ 1.92134 Ti4+ 1.5208 V 2.0571 V2+ .0223 V3+ .016865 V5+ -9.576 Cr 1.4922 Cr2+ .509107 Cr3+ .113575 Mn 2.2441 Mn2+ .2184 Mn3+ .323613 Mn4+ .054447 Fe 2.3045 Fe2+ .4399 Fe3+ .0724 Co 2.3488 Co2+ .7108 Co3+ .725591 Ni 2.38 Ni2+ .9773 Ni3+ .847114 Cu 1.6735 Cu1+ 1.5578 Cu+ 1.14523 Zn 2.41 Zn2+ 1.394 Ga 2.9623 Ga3+ 1.0066 Ge 3.683 Ge4+ .859041 As 4.2779 Se 4.3543 Br 3.9851 Br1- 3.7272 Kr 3.5375 Rb 1.5292 Rb1+ 2.7817 Sr 2.6694 Sr2+ -34.193 Y 3.26588 Y3+ -33.108 Zr 3.65721 Zr4+ -2.6479 Nb 3.53346 Nb3+ 1.94715 Nb5+ .337905 Mo 3.7429 Mo3+ 2.30951 Mo5+ .740625 Mo6+ 0. Tc 2.71263 Ru 1.56756 Ru3+ 3.00964 Ru4+ 2.18535 Rh 1.28918 Rh3+ -6.1989 Rh4+ -5.6526 Pd .605844 Pd2+ 0. Pd4+ -7.9492 Ag 1.0463 Ag1+ .357534 Ag2+ 0. Cd 1.6029 Cd2+ 0. In 2.0396 In3+ 0. Sn 2.4663 Sn2+ .487 Sn4+ .0193 Sb 2.6827 Sb3+ .288753 Sb5+ 0. Te 2.5239 I 2.2735 I1- 2.8868 Xe 1.99 Cs 1.4953 Cs1+ .9615 Ba 2.6959 Ba2+ .773634 La 3.28719 La3+ .336048 Ce 3.33049 Ce3+ .612376 Ce4+ .144583 Pr 2.82428 Pr3+ .97518 Pr4+ .296689 Nd 2.85137 Nd3+ 1.51031 Pm 2.87516 Sm 2.89604 Sm3+ 2.71488 Eu 2.9227 Eu2+ 3.87243 Eu3+ 3.26503 Gd 3.54545 Gd3+ 3.7149 Tb 2.95354 Tb3+ 3.773 Dy 2.96577 Dy3+ 4.50073 Ho 3.63837 Ho3+ 4.93676 Er 2.98233 Er3+ 5.17379 Tm 2.98706 Tm3+ 5.38348 Yb 2.98963 Yb2+ 5.14657 Yb3+ 5.47647 Lu 3.71601 Lu3+ 5.59415 Hf 4.30013 Hf4+ 5.59927 Ta 4.76492 Ta5+ 5.38695 W 5.11982 W6+ 5.06412 Re 5.44174 Os 5.67589 Os4+ 5.06795 Ir 5.83377 Ir3+ 5.82008 Ir4+ 5.53672 Pt 5.7837 Pt2+ 6.35234 Pt4+ 5.92034 Au 5.86 Au1+ 6.58077 Au3+ 6.52354 Hg 5.9676 Hg1+ 6.48216 Hg2+ 6.89912 Tl 5.52593 TL1+ 6.82847 Tl3+ 7.00574 Pb 5.9696 Pb2+ 7.01107 Pb4+ 6.96886 Bi 6.4692 Bi3+ 7.10295 Bi5+ 6.91555 Po 7.02588 At 7.42518 Rn 7.4433 Fr 2.11253 Ra 3.21097 Ra2+ 7.65078 Ac 4.08655 Ac3+ 7.05545 Th 4.80703 Th4+ 5.29444 Pa 4.17287 U 4.1880 U3+ 5.37073 U4+ 4.79840 U6+ 1.21457 Np 4.18550 Np3+ 5.43227 Np4+ 4.92159 Np6+ 1.75669 Pu 3.47947 Pu3+ 5.66016 Pu4+ 5.18831 Pu6+ 2.28678 Am 3.49331 Cm 4.21665 Bk 4.23284 Cf 4.24391 save_ save_Cromer_Mann_b4 loop_ _enumeration_default.index _enumeration_default.value H 57.7997 D 57.7997 H1- 3.56709 He 0.9821 Li 168.261 Li1+ 10.0953 Be .542 Be2+ 5.1146 B .1403 C 51.6512 N .5826 O 32.9089 O1- -.01404 F 26.1476 F1- 47.3437 Ne 21.7814 Na 129.424 Na1+ 14.039 Mg 7.1937 Mg2+ 10.1411 Al 85.0886 Al3+ 8.28524 Si 81.6937 Si4+ 6.65365 P 68.1645 S 56.172 Cl 47.7784 Cl1- 60.4486 Ar 33.3929 K 41.6841 K1+ 31.9128 Ca 178.437 Ca2+ 25.9905 Sc 51.3531 Sc3+ 16.0662 Ti 116.105 Ti2+ 61.6558 Ti3+ 15.9768 Ti4+ 12.9464 V 102.478 V2+ 115.122 V3+ 63.969 V5+ .940464 Cr 98.7399 Cr2+ 32.4224 Cr3+ 32.8761 Mn 83.7543 Mn2+ 41.3235 Mn3+ 24.1281 Mn4+ 27.573 Fe 76.8805 Fe2+ 31.2809 Fe3+ 38.5566 Co 71.1692 Co2+ 25.6466 Co3+ 18.3491 Ni 66.3421 Ni2+ 22.1626 Ni3+ 16.9673 Cu 64.8126 Cu1+ 25.8487 Cu2+ 19.897 Zn 58.7097 Zn2+ 18.0995 Ga 61.4135 Ga3+ 14.4122 Ge 54.7625 Ge4+ 11.603 As 47.7972 Se 43.8163 Br 41.4328 Br1- 58.1535 Kr 39.3972 Rb 164.934 Rb1+ 31.2087 Sr 132.376 Sr2+ -.0138 Y 104.354 Y3+ -.01319 Zr 87.6627 Zr4+ -.10276 Nb 69.7957 Nb3+ 28.3389 Nb5+ 25.7228 Mo 61.6584 Mo3+ 26.6307 Mo5+ 23.3452 Mo6+ 0. Tc 86.8472 Ru 94.2928 Ru3+ 22.887 Ru4+ 20.8504 Rh 98.6062 Rh3+ -.01036 Rh4+ -.0102 Pd 76.8986 Pd2+ 0. Pd4+ .005127 Ag 99.8156 Ag1+ 66.1147 Ag2+ 0. Cd 87.4825 Cd2+ 0. In 92.8029 In3+ 0. Sn 83.9571 Sn2+ 62.2061 Sn4+ -.7583 Sb 75.2825 Sb3+ 55.5113 Sb5+ 0. Te 70.8403 I 66.8776 I1- 84.9304 Xe 64.2658 Cs 213.904 Cs1+ 59.4565 Ba 167.202 Ba2+ 51.746 La 133.124 La3+ 54.9453 Ce 127.113 Ce3+ 43.1692 Ce4+ 62.2355 Pr 143.644 Pr3+ 36.4065 Pr4+ 45.4643 Nd 137.903 Nd3+ 30.8717 Pm 132.721 Sm 128.007 Sm3+ 24.8242 Eu 123.174 Eu2+ 26.5156 Eu3+ 22.9966 Gd 101.398 Gd3+ 21.7029 Tb 115.362 Tb3+ 21.2773 Dy 111.874 Dy3+ 19.581 Ho 92.6566 Ho3+ 18.5908 Er 105.703 Er3+ 17.8974 Tm 102.961 Tm3+ 17.2922 Yb 100.417 Yb2+ 20.39 Yb3+ 16.8153 Lu 84.3298 Lu3+ 16.3535 Hf 72.029 Hf4+ 14.0366 Ta 63.3644 Ta5+ 12.4244 W 57.056 W6+ 11.1972 Re 52.0861 Os 48.1647 Os4+ 18.003 Ir 45.0011 Ir3+ 20.3254 Ir4+ 17.4911 Pt 38.6103 Pt2+ 22.9426 Pt4+ 16.9392 Au 36.3956 Au1+ 26.4043 Au3+ 18.659 Hg 38.3246 Hg1+ 28.2262 Hg2+ 20.7482 Tl 45.8149 TL1+ 28.8482 Tl3+ 17.2114 Pb 47.2579 Pb2+ 23.8132 Pb4+ 14.714 Bi 48.0093 Bi3+ 20.3185 Bi5+ 12.8285 Po 47.0045 At 45.4715 Rn 44.2473 Fr 150.645 Ra 142.325 Ra2+ 29.8436 Ac 117.020 Ac3+ 25.9443 Th 99.1722 Th4+ 23.9533 Pa 105.251 U 100.613 U3+ 26.3394 U4+ 23.4582 U6+ 25.2017 Np 97.4908 Np3+ 25.4928 Np4+ 22.7502 Np6+ 22.6581 Pu 105.980 Pu3+ 24.3992 Pu4+ 21.8301 Pu6+ 20.9303 Am 102.273 Cm 88.4834 Bk 86.0030 Cf 83.7881 save_ save_Cromer_Mann_c loop_ _enumeration_default.index _enumeration_default.value H .003038 D .003038 H1- .002389 He 0.0064 Li .0377 Li1+ .0167 Be .0385 Be2+ -6.1092 B -.1932 C .2156 N -11.529 O .2508 O1- 21.9412 F .2776 F1- .653396 Ne 0.3515 Na .6760 Na1+ .4040 Mg .8584 Mg2+ .4853 Al 1.1151 Al3+ .706786 Si 1.1407 Si4+ .746297 P 1.1149 S .8669 Cl -9.5574 Cl1- -16.378 Ar 1.44450 K 1.4228 K1+ -4.9978 Ca 1.3751 Ca2+ -14.875 Sc 1.3329 Sc3+ -6.6667 Ti 1.2807 Ti2+ .897155 Ti3+ -14.652 Ti4+ -13.280 V 1.2199 V2+ 1.2298 V3+ .656565 V5+ 1.71430 Cr 1.1832 Cr2+ .616898 Cr3+ .518275 Mn 1.0896 Mn2+ 1.0874 Mn3+ .393974 Mn4+ .251877 Fe 1.0369 Fe2+ 1.0097 Fe3+ .9707 Co 1.0118 Co2+ .9324 Co3+ .286667 Ni 1.0341 Ni2+ .8614 Ni3+ .386044 Cu 1.1910 Cu1+ .8900 Cu2+ 1.14431 Zn 1.3041 Zn2+ .7807 Ga 1.7189 Ga3+ 1.53545 Ge 2.1313 Ge4+ 1.45572 As 2.5310 Se 2.8409 Br 2.9557 Br1- 3.1776 Kr 2.825 Rb 3.4873 Rb1+ 2.0782 Sr 2.5064 Sr2+ 41.4025 Y 1.91213 Y3+ 40.2602 Zr 2.06929 Zr4+ 9.41454 Nb 3.75591 Nb3+ -12.912 Nb5+ -6.3934 Mo 4.3875 Mo3+ -14.421 Mo5+ -14.316 Mo6+ .344941 Tc 5.40428 Ru 5.37874 Ru3+ -3.1892 Ru4+ 1.42357 Rh 5.32800 Rh3+ 11.8678 Rh4+ 11.2835 Pd 5.26593 Pd2+ 5.29160 Pd4+ 13.0174 Ag 5.1790 Ag1+ 5.21572 Ag2+ 5.21404 Cd 5.0694 Cd2+ 5.11937 In 4.9391 In3+ 4.99635 Sn 4.7821 Sn2+ 4.7861 Sn4+ 3.9182 Sb 4.5909 Sb3+ 4.69626 Sb5+ 4.69263 Te 4.35200 I 4.0712 I1- 4.0714 Xe 3.7118 Cs 3.3352 Cs1+ 3.2791 Ba 2.7731 Ba2+ 3.02902 La 2.14678 La3+ 2.40860 Ce 1.86264 Ce3+ 2.09013 Ce4+ 1.59180 Pr 2.05830 Pr3+ 1.77132 Pr4+ 1.24285 Nd 1.98486 Nd3+ 1.47588 Pm 2.02876 Sm 2.20963 Sm3+ .954586 Eu 2.5745 Eu2+ 1.36389 Eu3+ .759344 Gd 2.41960 Gd3+ .645089 Tb 3.58324 Tb3+ .691967 Dy 4.29728 Dy3+ .689690 Ho 4.56796 Ho3+ .852795 Er 5.92046 Er3+ 1.17613 Tm 6.75621 Tm3+ 1.63929 Yb 7.56672 Yb2+ 3.70983 Yb3+ 2.26001 Lu 7.97628 Lu3+ 2.97573 Hf 8.58154 Hf4+ 2.39699 Ta 9.24354 Ta5+ 1.78555 W 9.88750 W6+ 1.01074 Re 10.4720 Os 11.0005 Os4+ 6.49804 Ir 11.4722 Ir3+ 8.27903 Ir4+ 6.96824 Pt 11.6883 Pt2+ 9.85329 Pt4+ 7.39534 Au 12.0658 Au1+ 11.2299 Au3+ 9.09680 Hg 12.6089 Hg1+ 12.0205 Hg2+ 10.6268 Tl 13.1746 TL1+ 12.5258 Tl3+ 9.80270 Pb 13.4118 Pb2+ 12.4734 Pb4+ 8.08428 Bi 13.5782 Bi3+ 12.4711 Bi5+ -6.7994 Po 13.6770 At 13.7108 Rn 13.6905 Fr 13.7247 Ra 13.6211 Ra2+ 13.5431 Ac 13.5266 Ac3+ 13.4637 Th 13.4314 Th4+ 13.3760 Pa 13.4287 U 13.3966 U3+ 13.3092 U4+ 13.2671 U6+ 13.1665 Np 13.3573 Np3+ 13.2544 Np4+ 13.2116 Np6+ 13.1130 Pu 13.3812 Pu3+ 13.1991 Pu4+ 13.1555 Pu6+ 13.0582 Am 13.3592 Cm 13.2887 Bk 13.2754 Cf 13.2674 save_ save_hi_ang_Fox_c0 loop_ _enumeration_default.index _enumeration_default.value H -4.8 D -4.8 H1- -4.8 He 0.52543 Li 0.89463 Li1+ 0.89463 Be 1.2584 Be2+ 1.2584 B 1.6672 C 1.70560 N 1.54940 O 1.30530 O1- 1.30530 F 1.16710 F1- 1.16710 Ne 1.09310 Na 0.84558 Na1+ 0.84558 Mg 0.71877 Mg2+ 0.71877 Al 0.67975 Al3+ 0.67975 Si 0.70683 Si4+ 0.70683 P 0.85532 S 1.10400 Cl 1.42320 Cl1- 1.42320 Ar 1.82020 K 2.26550 K1+ 2.26550 Ca 2.71740 Ca2+ 2.71740 Sc 3.11730 Sc3+ 3.11730 Ti 3.45360 Ti2+ 3.45360 Ti3+ 3.45360 Ti4+ 3.45360 V 3.71270 V2+ 3.71270 V3+ 3.71270 V5+ 3.71270 Cr 3.87870 Cr2+ 3.87870 Cr3+ 3.87870 Mn 3.98550 Mn2+ 3.98550 Mn3+ 3.98550 Mn4+ 3.98550 Fe 3.99790 Fe2+ 3.99790 Fe3+ 3.99790 Co 3.95900 Co2+ 3.95900 Co3+ 3.95900 Ni 3.86070 Ni2+ 3.86070 Ni3+ 3.86070 Cu 3.72510 Cu1+ 3.72510 Cu2+ 3.72510 Zn 3.55950 Zn2+ 3.55950 Ga 3.37560 Ga3+ 3.37560 Ge 3.17800 Ge4+ 3.17800 As 2.97740 Se 2.78340 Br 2.60610 Br1- 2.60610 Kr 2.44280 Rb 2.30990 Rb1+ 2.30990 Sr 2.21070 Sr2+ 2.21070 Y 2.14220 Y3+ 2.14220 Zr 2.12690 Zr4+ 2.12690 Nb 2.12120 Nb3+ 2.12120 Nb5+ 2.12120 Mo 2.18870 Mo3+ 2.18870 Mo5+ 2.18870 Mo6+ 2.18870 Tc 2.25730 Ru 2.37300 Ru3+ 2.37300 Ru4+ 2.37300 Rh 2.50990 Rh3+ 2.50990 Rh4+ 2.50990 Pd 2.67520 Pd2+ 2.67520 Pd4+ 2.67520 Ag 2.88690 Ag1+ 2.88690 Ag2+ 2.88690 Cd 3.08430 Cd2+ 3.08430 In 3.31400 In3+ 3.31400 Sn 3.49840 Sn2+ 3.49840 Sn4+ 3.49840 Sb 3.70410 Sb3+ 3.70410 Sb5+ 3.70410 Te 3.88240 I 4.08010 I1- 4.08010 Xe 4.24610 Cs 4.38910 Cs1+ 4.38910 Ba 4.51070 Ba2+ 4.51070 La 4.60250 La3+ 4.60250 Ce 4.69060 Ce3+ 4.69060 Ce4+ 4.69060 Pr 4.72150 Pr3+ 4.72150 Pr4+ 4.72150 Nd 4.75090 Nd3+ 4.75090 Pm 4.74070 Sm 4.71700 Sm3+ 4.71700 Eu 4.66940 Eu2+ 4.66940 Eu3+ 4.66940 Gd 4.61010 Gd3+ 4.61010 Tb 4.52550 Tb3+ 4.52550 Dy 4.45230 Dy3+ 4.45230 Ho 4.37660 Ho3+ 4.37660 Er 4.29460 Er3+ 4.29460 Tm 4.21330 Tm3+ 4.21330 Yb 4.13430 Yb2+ 4.13430 Yb3+ 4.13430 Lu 4.04230 Lu3+ 4.04230 Hf 3.95160 Hf4+ 3.95160 Ta 3.85000 Ta5+ 3.85000 W 3.76510 W6+ 3.76510 Re 3.67600 Os 3.60530 Os4+ 3.60530 Ir 3.53130 Ir3+ 3.53130 Ir4+ 3.53130 Pt 3.47070 Pt2+ 3.47070 Pt4+ 3.47070 Au 3.41630 Au1+ 3.41630 Au3+ 3.41630 Hg 3.37350 Hg1+ 3.37350 Hg2+ 3.37350 Tl 3.34590 TL1+ 3.34590 Tl3+ 3.34590 Pb 3.32330 Pb2+ 3.32330 Pb4+ 3.32330 Bi 3.31880 Bi3+ 3.31880 Bi5+ 3.31880 Po 3.32030 At 3.34250 Rn 3.37780 Fr 3.41990 Ra 3.47530 Ra2+ 3.47530 Ac 3.49020 Ac3+ 3.49020 Th 3.61060 Th4+ 3.61060 Pa 3.68630 U 3.76650 U3+ 3.76650 U4+ 3.76650 U6+ 3.76650 Np 3.82870 Np3+ 3.82870 Np4+ 3.82870 Np6+ 3.82870 Pu 3.88970 Pu3+ 3.88970 Pu4+ 3.88970 Pu6+ 3.88970 Am 3.95060 Cm 4.01470 Bk 4.07780 Cf 4.14210 save_ save_hi_ang_Fox_c1 loop_ _enumeration_default.index _enumeration_default.value H -.5 D -.5 H1- -.5 He -3.433 Li -2.4366 Li1+ -2.4366 Be -1.9459 Be2+ -1.9459 B -1.8556 C -1.56760 N -1.20190 O -0.83742 O1- -0.83742 F -0.63203 F1- -0.63203 Ne -0.50221 Na -0.26294 Na1+ -0.26294 Mg -0.13144 Mg2+ -0.13144 Al -0.08756 Al3+ -0.08756 Si -0.09888 Si4+ -0.09888 P -0.21262 S -0.40325 Cl -0.63936 Cl1- -0.63936 Ar -0.92776 K -1.24530 K1+ -1.24530 Ca -1.55670 Ca2+ -1.55670 Sc -1.81380 Sc3+ -1.81380 Ti -2.01150 Ti2+ -2.01150 Ti3+ -2.01150 Ti4+ -2.01150 V -2.13920 V2+ -2.13920 V3+ -2.13920 V5+ -2.13920 Cr -2.19000 Cr2+ -2.19000 Cr3+ -2.19000 Mn -2.18850 Mn2+ -2.18850 Mn3+ -2.18850 Mn4+ -2.18850 Fe -2.11080 Fe2+ -2.11080 Fe3+ -2.11080 Co -1.99650 Co2+ -1.99650 Co3+ -1.99650 Ni -1.88690 Ni2+ -1.88690 Ni3+ -1.88690 Cu -1.65500 Cu1+ -1.65500 Cu2+ -1.65500 Zn -1.45100 Zn2+ -1.45100 Ga -1.23910 Ga3+ -1.23910 Ge -1.02230 Ge4+ -1.02230 As -0.81038 Se -0.61110 Br -0.43308 Br1- -0.43308 Kr -0.27244 Rb -0.14328 Rb1+ -0.14328 Sr -0.04770 Sr2+ -0.04770 Y 0.01935 Y3+ 0.01935 Zr 0.08618 Zr4+ 0.08618 Nb 0.05381 Nb3+ 0.05381 Nb5+ 0.05381 Mo -0.00655 Mo3+ -0.00655 Mo5+ -0.00655 Mo6+ -0.00655 Tc -0.05737 Ru -0.15040 Ru3+ -0.15040 Ru4+ -0.15040 Rh -0.25906 Rh3+ -0.25906 Rh4+ -0.25906 Pd -0.39137 Pd2+ -0.39137 Pd4+ -0.39137 Ag -0.56119 Ag1+ -0.56119 Ag2+ -0.56119 Cd -0.71450 Cd2+ -0.71450 In -0.89697 In3+ -0.89697 Sn -1.02990 Sn2+ -1.02990 Sn4+ -1.02990 Sb -1.18270 Sb3+ -1.18270 Sb5+ -1.18270 Te -1.30980 I -1.45080 I1- -1.45080 Xe -1.56330 Cs -1.65420 Cs1+ -1.65420 Ba -1.72570 Ba2+ -1.72570 La -1.77070 La3+ -1.77070 Ce -1.81790 Ce3+ -1.81790 Ce4+ -1.81790 Pr -1.81390 Pr3+ -1.81390 Pr4+ -1.81390 Nd -1.80800 Nd3+ -1.80800 Pm -1.76600 Sm -1.71410 Sm3+ -1.71410 Eu -1.64140 Eu2+ -1.64140 Eu3+ -1.64140 Gd -1.55750 Gd3+ -1.55750 Tb -1.45520 Tb3+ -1.45520 Dy -1.36440 Dy3+ -1.36440 Ho -1.27460 Ho3+ -1.27460 Er -1.18170 Er3+ -1.18170 Tm -1.09060 Tm3+ -1.09060 Yb -1.00310 Yb2+ -1.00310 Yb3+ -1.00310 Lu -0.90518 Lu3+ -0.90518 Hf -0.80978 Hf4+ -0.80978 Ta -0.70599 Ta5+ -0.70599 W -0.61807 W6+ -0.61807 Re -0.52688 Os -0.45420 Os4+ -0.45420 Ir -0.37856 Ir3+ -0.37856 Ir4+ -0.37856 Pt -0.31534 Pt2+ -0.31534 Pt4+ -0.31534 Au -0.25987 Au1+ -0.25987 Au3+ -0.25987 Hg -0.21428 Hg1+ -0.21428 Hg2+ -0.21428 Tl -0.18322 TL1+ -0.18322 Tl3+ -0.18322 Pb -0.15596 Pb2+ -0.15596 Pb4+ -0.15596 Bi -0.14554 Bi3+ -0.14554 Bi5+ -0.14554 Po -0.13999 At -0.15317 Rn -0.17800 Fr -0.20823 Ra -0.25005 Ra2+ -0.25005 Ac -0.25109 Ac3+ -0.25109 Th -0.35409 Th4+ -0.35409 Pa -0.41329 U -0.47542 U3+ -0.47542 U4+ -0.47542 U6+ -0.47542 Np -0.51955 Np3+ -0.51955 Np4+ -0.51955 Np6+ -0.51955 Pu -0.56296 Pu3+ -0.56296 Pu4+ -0.56296 Pu6+ -0.56296 Am -0.60554 Cm -0.65062 Bk -0.69476 Cf -0.73977 save_ save_hi_ang_Fox_c2 loop_ _enumeration_default.index _enumeration_default.value H .0 D .0 H1- .0 He 4.8007 Li 2.325 Li1+ 2.325 Be 1.3046 Be2+ 1.3046 B 1.6044 C 1.18930 N 0.51064 O -0.16738 O1- -0.16738 F -0.40207 F1- -0.40207 Ne -0.53648 Na -0.87884 Na1+ -0.87884 Mg -1.20900 Mg2+ -1.20900 Al -0.95431 Al3+ -0.95431 Si -0.98356 Si4+ -0.98356 P -0.37390 S 0.20094 Cl 0.84722 Cl1- 0.84722 Ar 1.59220 K 2.38330 K1+ 2.38330 Ca 3.13170 Ca2+ 3.13170 Sc 3.71390 Sc3+ 3.71390 Ti 4.13170 Ti2+ 4.13170 Ti3+ 4.13170 Ti4+ 4.13170 V 4.35610 V2+ 4.35610 V3+ 4.35610 V5+ 4.35610 Cr 4.38670 Cr2+ 4.38670 Cr3+ 4.38670 Mn 4.27960 Mn2+ 4.27960 Mn3+ 4.27960 Mn4+ 4.27960 Fe 3.98170 Fe2+ 3.98170 Fe3+ 3.98170 Co 3.60630 Co2+ 3.60630 Co3+ 3.60630 Ni 3.12390 Ni2+ 3.12390 Ni3+ 3.12390 Cu 2.60290 Cu1+ 2.60290 Cu2+ 2.60290 Zn 2.03390 Zn2+ 2.03390 Ga 1.46160 Ga3+ 1.46160 Ge 0.89119 Ge4+ 0.89119 As 0.34861 Se -0.14731 Br -0.57381 Br1- -0.57381 Kr -0.95570 Rb -1.22600 Rb1+ -1.22600 Sr -1.41100 Sr2+ -1.41100 Y -1.52240 Y3+ -1.52240 Zr -1.49190 Zr4+ -1.49190 Nb -1.50070 Nb3+ -1.50070 Nb5+ -1.50070 Mo -1.25340 Mo3+ -1.25340 Mo5+ -1.25340 Mo6+ -1.25340 Tc -1.07450 Ru -0.77694 Ru3+ -0.77694 Ru4+ -0.77694 Rh -0.44719 Rh3+ -0.44719 Rh4+ -0.44719 Pd -0.05894 Pd2+ -0.05894 Pd4+ -0.05894 Ag 0.42189 Ag1+ 0.42189 Ag2+ 0.42189 Cd 0.84482 Cd2+ 0.84482 In 1.35030 In3+ 1.35030 Sn 1.68990 Sn2+ 1.68990 Sn4+ 1.68990 Sb 2.08920 Sb3+ 2.08920 Sb5+ 2.08920 Te 2.41170 I 2.76730 I1- 2.76730 Xe 3.04200 Cs 3.25450 Cs1+ 3.25450 Ba 3.41320 Ba2+ 3.41320 La 3.49970 La3+ 3.49970 Ce 3.60280 Ce3+ 3.60280 Ce4+ 3.60280 Pr 3.56480 Pr3+ 3.56480 Pr4+ 3.56480 Nd 3.51970 Nd3+ 3.51970 Pm 3.37430 Sm 3.20800 Sm3+ 3.20800 Eu 2.98580 Eu2+ 2.98580 Eu3+ 2.98580 Gd 2.73190 Gd3+ 2.73190 Tb 2.43770 Tb3+ 2.43770 Dy 2.17540 Dy3+ 2.17540 Ho 1.92540 Ho3+ 1.92540 Er 1.67060 Er3+ 1.67060 Tm 1.42390 Tm3+ 1.42390 Yb 1.18810 Yb2+ 1.18810 Yb3+ 1.18810 Lu 0.92889 Lu3+ 0.92889 Hf 0.67951 Hf4+ 0.67951 Ta 0.41103 Ta5+ 0.41103 W 0.18568 W6+ 0.18568 Re -0.04706 Os -0.22529 Os4+ -0.22529 Ir -0.41174 Ir3+ -0.41174 Ir4+ -0.41174 Pt -0.56487 Pt2+ -0.56487 Pt4+ -0.56487 Au -0.69030 Au1+ -0.69030 Au3+ -0.69030 Hg -0.79013 Hg1+ -0.79013 Hg2+ -0.79013 Tl -0.84911 TL1+ -0.84911 Tl3+ -0.84911 Pb -0.89878 Pb2+ -0.89878 Pb4+ -0.89878 Bi -0.90198 Bi3+ -0.90198 Bi5+ -0.90198 Po -0.89333 At -0.83350 Rn -0.74320 Fr -0.64000 Ra -0.50660 Ra2+ -0.50660 Ac -0.49651 Ac3+ -0.49651 Th -0.18926 Th4+ -0.18926 Pa -0.01192 U 0.16850 U3+ 0.16850 U4+ 0.16850 U6+ 0.16850 Np 0.29804 Np3+ 0.29804 Np4+ 0.29804 Np6+ 0.29804 Pu 0.42597 Pu3+ 0.42597 Pu4+ 0.42597 Pu6+ 0.42597 Am 0.54967 Cm 0.67922 Bk 0.80547 Cf 0.93342 save_ save_hi_ang_Fox_c3 loop_ _enumeration_default.index _enumeration_default.value H .0 D .0 H1- .0 He -2.5476 Li -.71949 Li1+ -.71949 Be -0.04297 Be2+ -0.04297 B -0.65981 C -0.42715 N 0.02472 O 0.47500 O1- 0.47500 F 0.54352 F1- 0.54352 Ne 0.60957 Na 0.76974 Na1+ 0.76974 Mg 0.82738 Mg2+ 0.82738 Al 0.72294 Al3+ 0.72294 Si 0.55631 Si4+ 0.55631 P 0.20731 S -0.26058 Cl -0.76135 Cl1- -0.76135 Ar -1.32510 K -1.91290 K1+ -1.91290 Ca -2.45670 Ca2+ -2.45670 Sc -2.85330 Sc3+ -2.85330 Ti -3.11710 Ti2+ -3.11710 Ti3+ -3.11710 Ti4+ -3.11710 V -3.22040 V2+ -3.22040 V3+ -3.22040 V5+ -3.22040 Cr -3.17520 Cr2+ -3.17520 Cr3+ -3.17520 Mn -3.02150 Mn2+ -3.02150 Mn3+ -3.02150 Mn4+ -3.02150 Fe -2.71990 Fe2+ -2.71990 Fe3+ -2.71990 Co -2.37050 Co2+ -2.37050 Co3+ -2.37050 Ni -1.94290 Ni2+ -1.94290 Ni3+ -1.94290 Cu -1.49760 Cu1+ -1.49760 Cu2+ -1.49760 Zn -1.02160 Zn2+ -1.02160 Ga -0.55471 Ga3+ -0.55471 Ge -0.09984 Ge4+ -0.09984 As 0.32231 Se 0.69837 Br 1.00950 Br1- 1.00950 Kr 1.27070 Rb 1.45320 Rb1+ 1.45320 Sr 1.55410 Sr2+ 1.55410 Y 1.59630 Y3+ 1.59630 Zr 1.51820 Zr4+ 1.51820 Nb 1.50150 Nb3+ 1.50150 Nb5+ 1.50150 Mo 1.24010 Mo3+ 1.24010 Mo5+ 1.24010 Mo6+ 1.24010 Tc 1.06630 Ru 0.79060 Ru3+ 0.79060 Ru4+ 0.79060 Rh 0.49443 Rh3+ 0.49443 Rh4+ 0.49443 Pd 0.15404 Pd2+ 0.15404 Pd4+ 0.15404 Ag -0.25659 Ag1+ -0.25659 Ag2+ -0.25659 Cd -0.60990 Cd2+ -0.60990 In -1.03910 In3+ -1.03910 Sn -1.29860 Sn2+ -1.29860 Sn4+ -1.29860 Sb -1.61640 Sb3+ -1.61640 Sb5+ -1.61640 Te -1.86420 I -2.13920 I1- -2.13920 Xe -2.34290 Cs -2.49220 Cs1+ -2.49220 Ba -2.59590 Ba2+ -2.59590 La -2.64050 La3+ -2.64050 Ce -2.70670 Ce3+ -2.70670 Ce4+ -2.70670 Pr -2.65180 Pr3+ -2.65180 Pr4+ -2.65180 Nd -2.59010 Nd3+ -2.59010 Pm -2.44210 Sm -2.28170 Sm3+ -2.28170 Eu -2.07460 Eu2+ -2.07460 Eu3+ -2.07460 Gd -1.84040 Gd3+ -1.84040 Tb -1.57950 Tb3+ -1.57950 Dy -1.34550 Dy3+ -1.34550 Ho -1.13090 Ho3+ -1.13090 Er -0.91467 Er3+ -0.91467 Tm -0.70804 Tm3+ -0.70804 Yb -0.51120 Yb2+ -0.51120 Yb3+ -0.51120 Lu -0.29820 Lu3+ -0.29820 Hf -0.09620 Hf4+ -0.09620 Ta 0.11842 Ta5+ 0.11842 W 0.29787 W6+ 0.29787 Re 0.48180 Os 0.61700 Os4+ 0.61700 Ir 0.75967 Ir3+ 0.75967 Ir4+ 0.75967 Pt 0.87492 Pt2+ 0.87492 Pt4+ 0.87492 Au 0.96224 Au1+ 0.96224 Au3+ 0.96224 Hg 1.02850 Hg1+ 1.02850 Hg2+ 1.02850 Tl 1.05970 TL1+ 1.05970 Tl3+ 1.05970 Pb 1.08380 Pb2+ 1.08380 Pb4+ 1.08380 Bi 1.06850 Bi3+ 1.06850 Bi5+ 1.06850 Po 1.04380 At 0.97641 Rn 0.88510 Fr 0.78354 Ra 0.65836 Ra2+ 0.65836 Ac 0.64340 Ac3+ 0.64340 Th 0.36849 Th4+ 0.36849 Pa 0.20878 U 0.05060 U3+ 0.05060 U4+ 0.05060 U6+ 0.05060 Np -0.06566 Np3+ -0.06566 Np4+ -0.06566 Np6+ -0.06566 Pu -0.18080 Pu3+ -0.18080 Pu4+ -0.18080 Pu6+ -0.18080 Am -0.29112 Cm -0.40588 Bk -0.51729 Cf -0.62981 save_ save_colour_hue loop_ _enumeration_default.index _enumeration_default.value H white D blue_light H1- white He unknown Li unknown Li1+ unknown Be unknown Be2+ unknown B unknown C steel_grey N blue O red O1- red F green F1- green Ne unknown Na magenta Na1+ magenta Mg magenta Mg2+ magenta Al magenta Al3+ magenta Si unknown Si4+ unknown P magenta S yellow Cl green Cl1- green Ar unknown K magenta K1+ magenta Ca magenta Ca2+ magenta Sc unknown Sc3+ unknown Ti magenta Ti2+ magenta Ti3+ magenta Ti4+ magenta V magenta V2+ magenta V3+ magenta V5+ magenta Cr magenta Cr2+ magenta Cr3+ magenta Mn magenta Mn2+ magenta Mn3+ magenta Mn4+ magenta Fe magenta Fe2+ magenta Fe3+ magenta Co magenta Co2+ magenta Co3+ magenta Ni magenta Ni2+ magenta Ni3+ magenta Cu magenta Cu1+ magenta Cu2+ magenta Zn magenta Zn2+ magenta Ga magenta Ga3+ magenta Ge magenta Ge4+ magenta As magenta Se yellow Br green Br1- green Kr unknown Rb unknown Rb1+ unknown Sr unknown Sr2+ unknown Y unknown Y3+ unknown Zr unknown Zr4+ unknown Nb unknown Nb3+ unknown Nb5+ unknown Mo unknown Mo3+ magenta Mo5+ magenta Mo6+ magenta Tc unknown Ru unknown Ru3+ unknown Ru4+ unknown Rh unknown Rh3+ unknown Rh4+ unknown Pd unknown Pd2+ unknown Pd4+ unknown Ag magenta Ag1+ magenta Ag2+ magenta Cd magenta Cd2+ magenta In unknown In3+ unknown Sn magenta Sn2+ magenta Sn4+ magenta Sb magenta Sb3+ magenta Sb5+ magenta Te unknown I green I1- green Xe unknown Cs unknown Cs1+ unknown Ba unknown Ba2+ unknown La unknown La3+ unknown Ce unknown Ce3+ unknown Ce4+ unknown Pr unknown Pr3+ unknown Pr4+ unknown Nd unknown Nd3+ unknown Pm unknown Sm unknown Sm3+ unknown Eu unknown Eu2+ unknown Eu3+ unknown Gd unknown Gd3+ unknown Tb unknown Tb3+ unknown Dy unknown Dy3+ unknown Ho unknown Ho3+ unknown Er unknown Er3+ unknown Tm unknown Tm3+ unknown Yb unknown Yb2+ unknown Yb3+ unknown Lu unknown Lu3+ unknown Hf unknown Hf4+ unknown Ta unknown Ta5+ unknown W unknown W6+ unknown Re unknown Os unknown Os4+ unknown Ir unknown Ir3+ unknown Ir4+ unknown Pt magenta Pt2+ magenta Pt4+ magenta Au magenta Au1+ magenta Au3+ magenta Hg magenta Hg1+ magenta Hg2+ magenta Tl unknown TL1+ unknown Tl3+ unknown Pb magenta Pb2+ magenta Pb4+ magenta Bi magenta Bi3+ magenta Bi5+ magenta Po unknown At unknown Rn unknown Fr unknown Ra unknown Ra2+ unknown Ac unknown Ac3+ unknown Th unknown Th4+ unknown Pa unknown U unknown U3+ unknown U4+ unknown U6+ unknown Np unknown Np3+ unknown Np4+ unknown Np6+ unknown Pu unknown Pu3+ unknown Pu4+ unknown Pu6+ unknown Am unknown Cm unknown Bk unknown Cf unknown save_ #============================================================================= # The dictionary's creation history. #============================================================================ loop_ _dictionary_audit.version _dictionary_audit.date _dictionary_audit.revision 1.0.01 2005-12-12 ; Initial version of the TEMPLATES dictionary created from the definitions used in CORE_3 dictionary version 3.5.02 ; 1.0.1 2006-02-12 ; Remove dictionary attributes from a save frame. Change category core_templates to template ; 1.2.01 2006-02-21 ; File structure to conform with prototype version dictionaries. ; 1.2.02 2006-03-07 ; Added the template _template.relational_id for the ddl3 dictionary. ; 1.2.03 2006-06-20 ; Apply DDL 3.6.04 attributes. ; 1.2.04 2006-06-27 ; Change filename to com_val.dic. apply DDL 3.6.05 changes. add 'context' and 'method' enumerated lists add 'enumeration_default' blocks to this file ; 1.2.05 2006-08-30 ; In type.contents change constrction of Otag to 'ANchar [_]' ; 1.2.06 2006-11-13 ; Remove method and context frames ; 1.2.07 2006-12-14 ; Apply DDL3 3.7.01 attributes. ; 1.2.08 2007-10-11 ; Correct definitions of Ctag and Otag in _type.contents ; 1.2.09 2011-03-25 ; Change the syntax of "Filename" in type_contents enumeration set. ; 1.3.01 2011-08-03 ; Remove definition.id lines in keeping with nested imports. ; 1.3.02 2011-12-01 ; Update the DDL version. No Matrix types present. ; 1.3.03 2012-05-07 ; Update the DDL version. Change dictionary class to Template ; 1.3.04 2012-07-08 ; Remove type.contents enumeration list ; 1.3.05 2012-10-16 ; Change all element symbols in the ion-to-elemnt default list to Upper and lower case characters (from all upper). ; 1.4.01 2013-03-08 ; Changes arising from alerts issued by ALIGN. ; 1.4.02 2013-04-16 ; Changed type.source 'Measured' to 'Recorded' ; 1.4.03 2014-06-09 ; Inserted dummy line at top of each frame; this is skipped on import ; 1.4.04 2016-04-01 ; Added Bohr magnetons and radians to the units list (James Hester) ; 1.4.05 2016-05-13 ; Added Schoenflies group list (James Hester) ; pycifrw-4.4.6/docs/000077500000000000000000000000001452033532300141405ustar00rootroot00000000000000pycifrw-4.4.6/docs/Makefile000066400000000000000000000005201452033532300155750ustar00rootroot00000000000000# make documentation docs: overview.txt drel_use.txt dict_use.txt ./pdoc-local --html --overwrite CifFile '[A-Z].*' pandoc -f markdown -o overview.html --css markdown4.css -s overview.txt pandoc -f markdown -o drel_use.html --css markdown4.css -s drel_use.txt pandoc -f markdown -o dict_use.html --css markdown4.css -s dict_use.txt pycifrw-4.4.6/docs/dict_use.txt000066400000000000000000000110141452033532300164750ustar00rootroot00000000000000# Using CIF dictionaries with PyCIFRW ## Introduction CIF dictionaries describe the meaning of the datanames found in CIF data files in a machine-readable format - the CIF format. Each block in a CIF dictionary defines a single dataname by assigning values to a limited set of attributes. This set of attributes used by a dictionary is called its 'Dictionary Definition Language' or DDL. Three languages have been used in IUCr-supported CIF dictionaries: DDL1 (the original language), DDL2 (heavily developed by the macromolecular community), and DDLm (a new standard that aims to unite the best of DDL1 and DDL2). DDL2 and DDLm both allow algorithms to be defined for datanames. These algorithms describe how to derive values for datanames from other quantities in the data file. Knowing the dictionary that a given datafile is written with reference to thus allows us to do two things: to *validate* that datanames and values match the constraints imposed by the definition; and, in the case of DDL2 and DDLm, to *calculate* values which might then be used for checking or simply to fill in missing information. ## Dictionaries DDL dictionaries can be read into `CifFile` objects just like CIF data files. For this purpose, `CifFile` objects automatically support save frames (used in DDL2 and DDLm dictionaries), which are accessed just like `CifBlock`s using their save frame name. By default save frames are not listed as keys in `CifFile`s as they do not form part of the CIF standard. The more powerful `CifDic` object creats a unified interface to DDL1, DDL2 and DDLm dictionaries. A `CifDic` is initialised with a single file name or `CifFile` object, and will accept the grammar keyword: ~~~{.python} cd = CifFile.CifDic("cif_core.dic",grammar='1.1') ~~~ Definitions are accessed using the usual notation, e.g. `cd['_atom_site_aniso_label']`. Return values are always `CifBlock` objects. Additionally, the `CifDic` object contains a number of instance variables derived from dictionary global data: `dicname` : The dictionary name + version as given in the dictionary `diclang` : 'DDL1','DDL2', or 'DDLm' `CifDic` objects provide a large number of validation functions, which all return a Python dictionary which contains at least the key `result`. `result` takes the values `True`, `False` or `None` depending on the success, failure or non-applicability of each test. In case of failure, additional keys are returned depending on the nature of the error. ## Validation with PyCIFRW A top level function is provided for convenient validation of CIF files: ~~~{.python} CifFile.Validate("mycif.cif",dic = "cif_core.dic") ~~~ This returns a tuple `(valid_result, no_matches)`. `valid_result` and `no_matches` are Python dictionaries indexed by block name. For `valid_result`, the value for each block is itself a dictionary indexed by item_name. The value attached to each item name is a list of `(check_function, check_result)` tuples, with `check_result` a small dictionary containing at least the key `result`. All tests which passed or were not applicable are removed from this dictionary, so `result` is always `False`. Additional keys contain auxiliary information depending on the test. Each of the items in `no_matches` is a simple list of item names which were not found in the dictionary. If a simple validation report is required, the function `validate_report` can be called on the output of the above function, printing a simple ASCII report. This function can be studied as an example of how to process the structure returned by the `validate` function. A somewhat nicer interface to validation is provided in the `ValidationResult` class (thanks to Boris Dusek), which is initialised with the return value from validate: ~~~{.python} val_report = ValidationResult(validate("mycif.cif",dic="cif_core.dic")) ~~~ This class provides the `report` method, producing a human-readable report, as well as boolean methods which return whether or not the block is valid or if items appear in the block that are not present in the dictionary - `is_valid` and `has_no_match_items` respectively. ### Limitations on validation 1. (DDL2 only) When validating data dictionaries themselves, no checks are made on group and subgroup consistency (e.g. that a specified subgroup is actually defined). 2. (DDL1 only) Some `_type_construct` attributes in the DDL1 spec file are not machine-readable, so values cannot be checked for consistency 3. DDLm validation methods are still in development so are not comprehensive. pycifrw-4.4.6/docs/drel_use.txt000066400000000000000000000046511452033532300165110ustar00rootroot00000000000000# Using dREL in PyCIFRW ## Introduction dREL is a language for manipulating tabular data described in [1]. A CIF dictionary (DDL2/DDLm) definition can contain a piece of dREL code describing how the defined data item can be calculated from other dataitem values. PyCIFRW includes a dREL parser that executes these calculations to provide missing values ## Using dREL methods Once a dictionary containing methods is assigned to a `CifBlock` using `CifBlock.assign_dictionary`, any attempts to retrieve a missing dataname will trigger execution of the dREL method for that dataname, if available. Note that the value returned will not necessarily be a string type. ~~~{.python} >>> from CifFile import CifDic, CifFile >>> p = CifDic('pycifrw/drel/testing/cif_core.dic',grammar='STAR2') >>> r = CifFile('pycifrw/drel/testing/data/nick.cif',grammar='STAR2') >>> r = r['saly2'] # choose our testing block >>> r['_cell.volume'] #should be in the file already u'635.3' # Note this is a string value >>> del r['_cell.volume'] # remove from the CifBlock >>> r['_cell.volume'] # check that it is gone KeyError: 'No such item: _cell.volume' >>> r.assign_dictionary(p) # Use this dictionary for calculations >>> r['_cell.volume'] # Is it there now? 635.2977003095574 # Note this is a floating-point number ~~~ ## PyCIFRW extensions PyCIFRW will understand multiple methods for a single definition, and run through each until a successful evaluation occurs. If recursion is detected (defined as a second request to evaluate a dataname in a single evaluation sequence) the current definition is abandoned and the next one tried. ## Limitations on dREL methods dREL is a rich specification and, while the PyCIFRW implementation is relatively comprehensive, a number of functionalities are not yet implemented, and testing is not complete. 1. No standard uncertainty (su) propagation. The CIF standards provide for su, which would allow propagation. To be implemented. 2. Values that have been calculated are stored as their native type (not necessarily strings). These values may be formatted unusually (e.g. too many decimal places) when output to a file. A method will be introduced in later versions to properly format native values. 4. The Python numpy package is required for dREL-based calculations. 4. Multi-line strings in dREL are not correctly converted to Python. [1]: http://dx.doi.org/10.1021/ci300076w pycifrw-4.4.6/docs/markdown4.css000066400000000000000000000043301452033532300165600ustar00rootroot00000000000000@charset "utf-8"; /** * markdown.css * * This program is free software: you can redistribute it and/or modify it under * the terms of the GNU Lesser General Public License as published by the Free * Software Foundation, either version 3 of the License, or (at your option) any * later version. * * This program is distributed in the hope that it will be useful, but WITHOUT * ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS * FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more * details. * * You should have received a copy of the GNU Lesser General Public License * along with this program. 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In addition, CIF files and dictionaries may be validated against DDL1/2/m dictionaries. ## Installing and Initialising PyCIFRW (Note: these instructions refer to version 4.0 and higher. For older versions, see the documentation provided with those versions). As of version 4.0, it is sufficient to install the PyCIFRW “wheel” using `pip`, for example: pip install --use-wheel PyCifRW-4.2-cp27-none-linux_i686.whl or using the platform independent source package found on PyPI: pip install pycifrw If you want to include PyCIFRW with your package, you can install the PyCIFRW wheel into your development environment and then bundle the contents of the `CifFile` directory found in the Python local libraries directory (usually `site-packages`). If PyCIFRW has installed properly, the following command should complete without any errors: import CifFile ## Working with CIF files ### Reading CIF files CIF files are represented in PyCIFRW as `CifFile` objects. These objects behave identically to Python dictionaries, with some additional methods. `CifFile` objects can be created by calling the `ReadCif` function on a filename or URL: from CifFile import ReadCif cf = ReadCif("mycif.cif") df = ReadCif("ftp://ftp.iucr.org/pub/cifdics/cifdic.register") Errors are raised if CIF syntax/grammar violations are encountered in the input file or line length limits are exceeded. A compiled extension (`StarScan.so`) is available in binary distributions which increases parsing speed by a factor of three or more. To use this facility, include the keyword argument `scantype='flex'` in `ReadCif` commands: cf = ReadCif("mycif.cif",scantype="flex") Binary distributions are generally only provided for the 'manylinux' target, but may also be generated from the source distribution for any platform if the appropriate compilers are available on that platform. Alternatively, you may initialise a CifFile object with the URI: cf = CifFile("mycif.cif",scantype="flex") If your CIF file contains characters that are not encoded in UTF8 or ASCII, you may pass the 'permissive' option to `ReadCif`, which will try other encodings (currently only `latin1`). Use of this option is not encouraged. #### Grammar options There are three variations in CIF file syntax. An early, little-used version of the standard allowed non-quoted data strings to begin with square bracket characters ('['). This was disallowed in version 1.1 in order to reserve such usage for later developments. The recently introduced CIF2 standard adds list and table datastructures to CIF1. Detection of the appropriate CIF grammar is automatic, but potentially time-consuming for multiple files, so specification of the particular version to use is possible with the grammar keyword: cf = ReadCif('oldcif.cif',grammar='1.0') #oldest CIF syntax cf = ReadCif('normcif.cif',grammar='1.1') #widespread cf = ReadCif('future.cif',grammar='2.0') #latest standard cf = ReadCif('unknown.cif',grammar='auto') #try 2.0->1.1->1.0 Reading of STAR2 files is also possible by setting `grammar='STAR2'`. Currently, the default is set to 'auto'. ### Creating a new CifFile A new `CifFile` object is usually created empty: ~~~{.python} from CifFile import CifFile cf = CifFile() ~~~ You will need to create at least one `CifBlock` object to hold your data. The `CifBlock` is then added to the `CifFile` using the usual Python dictionary notation. The dictionary 'key' becomes the blockname used for output. ~~~{.python} from CifFile import CifBlock myblock = CifBlock() cf['a_block'] = myblock ~~~ A `CifBlock` object may be initialised with another `CifBlock`, in which case a copy operation is performed. Note that most operations on data provided by PyCIFRW involve `CifBlock` objects. ## Manipulating values in a CIF file ### Accessing data The simplest form of access is using standard Python square bracket notation. Data blocks and data names within each data block are referenced identically to normal Python dictionaries: ~~~{.python} my_data = cf['a_data_block']['_a_data_name'] ~~~ All values read in are stored as strings ^[ This deviates from the current CIF standard, which mandates interpreting unquoted strings as numbers where possible and in the absence of dictionary definitions to the contrary (International Tables, Vol. G., p24). ], with CIF syntactical elements stripped, that is, no enclosing quotation marks or semicolons are included in the values. The value associated with a `CifFile` dictionary key is always a `CifBlock` object. All standard Python dictionary methods (e.g. `get`, `update`, `items()`, `keys()`) are available for both `CifFile` and `CifBlock` objects. Note also the convenience method `first_block()`, which will return the first datablock stored _which is not necessarily the first datablock in the physical file_: ~~~{.python} my_data = cf.first_block() ~~~ If a data name occurs in a loop, a list of values is returned for the value of that dataname - the next section describes ways to access looped data. #### Tabular (“looped”) data For the purpose of the examples, we use the following example CIF file: ~~~~~~~~~~~~~~ data_testblock loop_ _item_5 _item_7 _item_6 1 a 5 2 b 6 3 c 7 4 d 8 ~~~~~~~~~~~~~~~ Any table can be interacted with in a column-based or a row-based way. A PyCIFRW `CifBlock` object provides column-based access using normal square bracket syntax as described above: for example `cf['testblock']['_item_6']` will return `['5','6','7','8']`. #### Table row access The `CifLoopBlock` object represents a loop structure in the CIF file and facilitates row-based access. A `CifLoopBlock` object can be obtained by calling the `CifBlock` method `GetLoop(dataname)`. Column-based access remains available for this object (e.g. `keys()` returns a list of datanames in the loop and square bracket notation returns a list of column values for that column). A particular row can be selected using the `CifLoopBlock` `GetKeyedPacket` method: ~~~{.python} >>> lb = cf['testblock'].GetLoop('_item_6') >>> myrow = lb.GetKeyedPacket('_item_7','c') >>> myrow._item_5 '3' ~~~ In this example, the single packet with a value of `'c'` for `_item_7` is returned, and packet values can then be accessed using the dataname as an attribute of the packet. Note that a `KeyError` is raised if more than one packet matches, or no packets match, and that the packet returned is a copy of the data read in from the file, and therefore can be changed without affecting the `CifBlock` object. You may also access the nth value in this `CifLoopBlock` object. ^[Warning: row and column order in a CIF loop is arbitrary; while PyCIFRW currently maintains the row order seen in the input file, there is nothing in the CIF standards which mandates this behaviour, and later implementations may change this behaviour ], and values can be obtained from these packets as attributes. ~~~{.python} >>> lb = cb.GetLoop("_item_5") >>> lb[0] ['1', 'a', '5'] >>> lb[0]._item_7 'a' ~~~ An alternative way of accessing loop data uses Python iterators, allowing the following syntax: ~~~{.python} >>> for a in lb: print `a["_item_7"]` 'a' 'b' 'c' 'd' ~~~ Note that in both the above examples the row packet is a copy of the looped data, and therefore changes to it will not silently alter the contents of the original `CifFile` object, unlike the lists returned when column-based access is used. ### Changing or adding data values If many operations are going to be performed on a single data block, it is convenient to assign that block to a new variable: ~~~{.python} cb = cf['my_block'] ~~~ A new data name and value may be added, or the value of an existing name changed, by straight assignment: ~~~{.python} cb['_new_data_name'] = 4.5 cb['_old_data_name'] = 'cucumber' ~~~ By default, old values are overwritten silently. To instead raise an error when an item value is going to be overwritten, set attribute 'overwrite' to `False`: ~~~{.python} cb.overwrite = False cb['_old_data_name'] = 'cucumber' # Error is raised ~~~ To return to the original behaviour, set `overwrite` to True. To allow/disallow overwriting for all blocks in a file, call methods unlock()/lock() respectively. Note that values may be strings or numbers. #### Creating loops To create a loop, simply set the column values to same-length lists, and then call the `CifBlock` method `CreateLoop` with a list of the looped datanames as a single argument. This method will raise an error if the datanames have different length columns assigned to them. For example, the following commands create the example loop above: ~~~{.python} cb['_item_5'] = [1,2,3,4] cb['_item_7'] = ['a','b','c','d'] cb['_item_6'] = [5,6,7,8] cb.CreateLoop(['_item_5','_item_7','_item_6']) ~~~ As a special case, if `CreateLoop` is called with data names that are *not* list-valued, these items will be first placed into single-element lists before creating the loop, resulting in a loop with one row. Another method, `AddToLoop(dataname,newdata)`, adds columns in `newdata` to the pre-existing loop containing `dataname`, silently overwriting duplicate data. `newdata` should be a Python dictionary of dataname - datavalue pairs. Note that lists (and other listlike objects except packets) returned by PyCIFRW actually point to the list currently inside the `CifBlock` object, and therefore any modification to them will modify the stored list. While this is often the desired behaviour, if you intend to manipulate such a list in other parts of your program while preserving the original CIF information, you should first copy the list to avoid destroying the loop structure: ~~~{.python} mysym = cb['_symmetry_ops'][:] mysym.append('x-1/2,y+1/2,z') ~~~ #### Changing item order Item (and block) order has *no* semantic significance in CIF files. However, the readability of CIF files in simple text editors leads to a desire to organise the output order for human readers. The `ChangeItemOrder` method allows the order in which data items appear in the printed file to be changed: ~~~{.python} mycif['testblock'].ChangeItemOrder('_item_5',0) ~~~ will move `_item_5` to the beginning of the datablock. When changing the order inside a loop block, the loop block's method must be called i.e.: ~~~{.python} aloop = mycif['testblock'].GetLoop('_loop_item_1') aloop.ChangeItemOrder('_loop_item_1',4) ~~~ Note also that the position of a loop within the file can be changed in this way as well, by passing the 'block number' object as the first argument. Each loop is assigned a simple integer number, which can be found by calling `FindLoop` with the name of a column in that loop: ~~~{.python} loop_id = mycif['testblock'].FindLoop('_item_6') mycif['testblock'].ChangeItemOrder(loop_id,0) ~~~ will move the loop block to the beginning of the printed datablock. #### Adding and removing table rows While it is most efficient to add columns to the `CifBlock` and then bind them together once into a loop, it is possible to add a new row into an existing loop using the `AddPacket(packet)` method of `CifLoopBlock` objects: ~~~{.python} aloop = mycif['testblock'].GetLoop('_item_7') template = aloop.GetKeyedPacket('_item_7','d') template._item_5 = '5' template._item_7 = 'e' template._item_6 = '9' aloop.AddPacket(template) ~~~ Note we use an existing packet as a template in this example. If you wish to create a packet from scratch, you should instantiate a `StarPacket`: ~~~{.python} from CifFile import StarFile #installed with PyCIFRW newpack = StarFile.StarPacket() newpack._item_5 = '5' ... aloop.AddPacket(newpack) ~~~ Note that an error will be raised when calling `AddPacket` if the packet attributes do not exactly match the item names in the loop. A packet may be removed using the `RemoveKeyedPacket` method, which chooses the packet to be removed based on the value of the given dataname: ~~~{.python} aloop.RemoveKeyedPacket('_item_7','a') ~~~ ## Writing CIF Files The `CifFile` method `WriteOut` returns a string which may be passed to an open file descriptor: ~~~{.python} outfile = open("mycif.cif") outfile.write(cf.WriteOut()) ~~~ Or the built-in Python `str()` function can be used: outfile.write(str(cf)) `WriteOut` takes an optional keyword argument, `comment`, which should be a string containing a comment which will be placed at the top of the output file. This comment string must already contain # characters at the beginning of lines: ~~~{.python} outfile.write(cf.WriteOut("#This is a test file")) ~~~ Two additional keyword arguments control line length in the output file: `wraplength` and `maxoutlength`. Lines in the output file are guaranteed to be shorter than `maxoutlength` characters, and PyCIFRW will additionally insert a line break if putting two data values or a dataname/datavalue pair together on the same line would exceed `wraplength`. In other words, unless data values are longer than `maxoutlength` characters long, no line breaks will be inserted into those datavalues the output file. By default, `wraplength = 80` and `maxoutlength = 2048`. Note that the CIF line folding protocol is used, which makes wrapping of long datavalues reversible. These values may be set on a per block basis by calling the `SetOutputLength` method of the block. The order of output of items within a `CifFile` or `CifBlock` is specified using the `ChangeItemOrder` method (see above). The default order is the order that items were first added in to the `CifFile`/`CifBlock`. Note that this order is not guaranteed to be the order in which they appear in the input file. ### Templating system If you want precise control of the layout of your CIF file, you can pass a template file to the `CifBlock.process_template` method. A 'template' is a CIF file containing a single block, where the datanames are laid out in the way that the user desires. The layout elements that are picked up from this template are: 1. order (overrides current order of `CifBlock`) 2. column position of datavalues (only the first row of a loop block is inspected) 3. delimiters 4. If a semicolon-delimited string outside a loop contains 3 or more spaces in a row at the beginning of a line, that datavalue will be wrapped and indented by the same amount on output Constraints on the template: 1. There should only ever be one dataname on each line 2. `loop_` and and `datablock` tokens should appear as the only non-blank characters on their lines 3. Comments are flagged by a '#' as the first character in the line 4. Blank lines are acceptable (and ignored) 5. The dummy datavalues should use only alphanumeric characters 6. Semicolon-delimited strings are not allowed in loops After calling `process_template` with the template file as the argument, subsequent calls to `WriteOut` will respect the template information, and revert to default behaviour for any datanames that were not found in the template. Templating is most useful when formatting CIF dictionaries which are read heavily by human readers, and have many (thousands!) of datablocks, each containing the same limited number of datanames. #### Output format CIF files are output by default in CIF2 grammar, but with the CIF2-only triple quotes avoided unless explicitly requested through a template. Therefore, as long as CIF2-only datastructures (lists and tables) are absent, the output CIF files will conform to 1.0,1.1 and 2.0 grammar. The grammar of the output files can be changed by calling `CifFile.set_grammar` with the choices being `1.0`,`1.1`,`2.0` or `STAR2`. ## Deprecated classes The ValidCifFile class is deprecated and will be removed in a future version. # Example programs A program which uses PyCIFRW for validation, `validate_cif.py`, is included in the distribution in the `Programs` subdirectory. It will validate a CIF file (including dictionaries) against one or more dictionaries which may be specified by name and version or as a filename on the local disk. If name and version are specified, the IUCr canonical registry or a local registry is used to find the dictionary and download it if necessary. ## Usage python validate_cif.py [options] ciffile ## Options --version show version number and exit -h,--help print short help message -d dirname directory to find/store dictionary files -f dictname filename of locally-stored dictionary -u version dictionary version to resolve using registry -n name dictionary name to resolve using registry -s store downloaded dictionary locally (default True) -c fetch and use canonical registry from IUCr -r registry location of registry as filename or URL -t The file to be checked is itself a DDL2 dictionary # Further information The source files are in a literate programming format (noweb) with file extension .nw. HTML documentation generated from these files and containing both code and copious comments is included in the downloaded package. Details of interpretation of the current standards as relates to validation can be found in these files. pycifrw-4.4.6/docs/pdoc-local000077500000000000000000000424231452033532300161100ustar00rootroot00000000000000#!/usr/bin/env python from __future__ import absolute_import, division, print_function import argparse try: from BaseHTTPServer import BaseHTTPRequestHandler, HTTPServer except ImportError: from http.server import BaseHTTPRequestHandler, HTTPServer import codecs import datetime import imp import os import os.path as path import pkgutil import re import subprocess import sys import tempfile import pdoc version_suffix = '%d.%d' % (sys.version_info[0], sys.version_info[1]) default_http_dir = path.join(tempfile.gettempdir(), 'pdoc-%s' % version_suffix) parser = argparse.ArgumentParser( description='Automatically generate API docs for Python modules.', formatter_class=argparse.ArgumentDefaultsHelpFormatter) aa = parser.add_argument aa('module_name', type=str, nargs='?', help='The Python module name. This may be an import path resolvable in ' 'the current environment, or a file path to a Python module or ' 'package.') aa('ident_name', type=str, nargs='?', help='When specified, only identifiers matching the given re' 'will be shown in the output. ' 'Has no effect when --http is set.') aa('--version', action='store_true', help='Print the version of pdoc and exit.') aa('--html', action='store_true', help='When set, the output will be HTML formatted.') aa('--html-dir', type=str, default='.', help='The directory to output HTML files to. This option is ignored when ' 'outputting documentation as plain text.') aa('--html-no-source', action='store_true', help='When set, source code will not be viewable in the generated HTML. ' 'This can speed up the time required to document large modules.') aa('--overwrite', action='store_true', help='Overwrites any existing HTML files instead of producing an error.') aa('--all-submodules', action='store_true', help='When set, every submodule will be included, regardless of whether ' '__all__ is set and contains the submodule.') aa('--external-links', action='store_true', help='When set, identifiers to external modules are turned into links. ' 'This is automatically set when using --http.') aa('--template-dir', type=str, default=None, help='Specify a directory containing Mako templates. ' 'Alternatively, put your templates in $XDG_CONFIG_HOME/pdoc and ' 'pdoc will automatically find them.') aa('--link-prefix', type=str, default='', help='A prefix to use for every link in the generated documentation. ' 'No link prefix results in all links being relative. ' 'Has no effect when combined with --http.') aa('--only-pypath', action='store_true', help='When set, only modules in your PYTHONPATH will be documented.') aa('--http', action='store_true', help='When set, pdoc will run as an HTTP server providing documentation ' 'of all installed modules. Only modules found in PYTHONPATH will be ' 'listed.') aa('--http-dir', type=str, default=default_http_dir, help='The directory to cache HTML documentation when running as an HTTP ' 'server.') aa('--http-host', type=str, default='localhost', help='The host on which to run the HTTP server.') aa('--http-port', type=int, default=8080, help='The port on which to run the HTTP server.') aa('--http-html', action='store_true', help='Internal use only. Do not set.') args = parser.parse_args() class WebDoc (BaseHTTPRequestHandler): def do_HEAD(self): if self.path != '/': out = self.html() if out is None: self.send_response(404) self.end_headers() return self.send_response(200) self.send_header('Content-type', 'text/html') self.end_headers() def do_GET(self): if self.path == '/': modules = [] for (imp, name, ispkg) in pkgutil.iter_modules(pdoc.import_path): if name == 'setup' and not ispkg: continue modules.append((name, quick_desc(imp, name, ispkg))) modules = sorted(modules, key=lambda x: x[0].lower()) out = pdoc.tpl_lookup.get_template('/html.mako') out = out.render(modules=modules, link_prefix=args.link_prefix) out = out.strip() elif self.path.endswith('.ext'): # External links are a bit weird. You should view them as a giant # hack. Basically, the idea is to "guess" where something lives # when documenting another module and hope that guess can actually # track something down in a more global context. # # The idea here is to start specific by looking for HTML that # exists that matches the full external path given. Then trim off # one component at the end and try again. # # If no HTML is found, then we ask `pdoc` to do its thang on the # parent module in the external path. If all goes well, that # module will then be able to find the external identifier. import_path = self.path[:-4].lstrip('/') resolved = self.resolve_ext(import_path) if resolved is None: # Try to generate the HTML... _eprint('Generating HTML for %s on the fly...' % import_path) try: process_html_out(import_path.split('.')[0]) except subprocess.CalledProcessError as e: _eprint('Could not run "%s" (exit code: %d): %s' % (' '.join(e.cmd), e.returncode, e.output)) # Try looking once more. resolved = self.resolve_ext(import_path) if resolved is None: # All hope is lost. self.send_response(404) self.send_header('Content-type', 'text/html') self.end_headers() self.echo('External identifier %s not found.' % import_path) return self.send_response(302) self.send_header('Location', resolved) self.end_headers() return else: out = self.html() if out is None: self.send_response(404) self.send_header('Content-type', 'text/html') self.end_headers() err = 'Module %s not found.' % self.import_path self.echo(err) return self.send_response(200) self.send_header('Content-type', 'text/html') self.end_headers() self.echo(out) def echo(self, s): self.wfile.write(s.encode('utf-8')) def html(self): """ Retrieves and sends the HTML belonging to the path given in URL. This method is smart and will look for HTML files already generated and account for whether they are stale compared to the source code. """ # Deny favico shortcut early. if self.path == '/favicon.ico': return None # Look for the module file without importing it. impath = self.import_path try: mfile = pkgutil.get_loader(self.import_path).get_filename() except Exception as e: _eprint('Could not load %s: %s' % (impath, e)) mfile = None # Check the file system first before trying an import. fp = self.file_path if last_modified(mfile) < last_modified(fp) and os.access(fp, os.R_OK): with codecs.open(fp, 'r', 'utf-8') as f: return f.read() # Regenerate the HTML by shelling out to pdoc. # This ensures that the documentation is generated from a fresh import. _eprint('Generating HTML for %s' % impath) try: process_html_out(impath) except subprocess.CalledProcessError as e: _eprint('Could not run "%s" (exit code: %d): %s' % (' '.join(e.cmd), e.returncode, e.output)) return None with codecs.open(self.file_path, 'r', 'utf-8') as f: return f.read() def resolve_ext(self, import_path): def exists(p): p = path.join(args.html_dir, p) pkg = path.join(p, pdoc.html_package_name) mod = p + pdoc.html_module_suffix if path.isfile(pkg): return pkg[len(args.html_dir):] elif path.isfile(mod): return mod[len(args.html_dir):] return None parts = import_path.split('.') for i in xrange(len(parts), 0, -1): p = path.join(*parts[0:i]) realp = exists(p) if realp is not None: return '/%s#%s' % (realp.lstrip('/'), import_path) return None @property def file_path(self): fp = path.join(args.html_dir, *self.import_path.split('.')) pkgp = path.join(fp, pdoc.html_package_name) if path.isdir(fp) and path.isfile(pkgp): fp = pkgp else: fp += pdoc.html_module_suffix return fp @property def import_path(self): pieces = self.clean_path.split('/') if pieces[-1].startswith(pdoc.html_package_name): pieces = pieces[:-1] if pieces[-1].endswith(pdoc.html_module_suffix): pieces[-1] = pieces[-1][:-len(pdoc.html_module_suffix)] return '.'.join(pieces) @property def clean_path(self): new, _ = re.subn('//+', '/', self.path) if '#' in new: new = new[0:new.index('#')] return new.strip('/') def address_string(self): return '%s:%s' % (self.client_address[0], self.client_address[1]) def quick_desc(imp, name, ispkg): if not hasattr(imp, 'path'): # See issue #7. return '' if ispkg: fp = path.join(imp.path, name, '__init__.py') else: fp = path.join(imp.path, '%s.py' % name) if os.path.isfile(fp): with codecs.open(fp, 'r', 'utf-8') as f: quotes = None doco = [] for i, line in enumerate(f): if i == 0: if len(line) >= 3 and line[0:3] in ("'''", '"""'): quotes = line[0:3] line = line[3:] else: break line = line.rstrip() if line.endswith(quotes): doco.append(line[0:-3]) break else: doco.append(line) desc = '\n'.join(doco) if len(desc) > 200: desc = desc[0:200] + '...' return desc return '' def _eprint(*args, **kwargs): kwargs['file'] = sys.stderr print(*args, **kwargs) def last_modified(fp): try: return datetime.datetime.fromtimestamp(os.stat(fp).st_mtime) except: return datetime.datetime.min def module_file(m): mbase = path.join(args.html_dir, *m.name.split('.')) if m.is_package(): return path.join(mbase, pdoc.html_package_name) else: return '%s%s' % (mbase, pdoc.html_module_suffix) def quit_if_exists(m): def check_file(f): if os.access(f, os.R_OK): _eprint('%s already exists. Delete it or run with --overwrite' % f) sys.exit(1) if args.overwrite: return f = module_file(m) check_file(f) # If this is a package, make sure the package directory doesn't exist # either. if m.is_package(): check_file(path.dirname(f)) def html_out(m): f = module_file(m) dirpath = path.dirname(f) if not os.access(dirpath, os.R_OK): os.makedirs(dirpath) try: with codecs.open(f, 'w+', 'utf-8') as w: out = m.html(external_links=args.external_links, link_prefix=args.link_prefix, http_server=args.http_html, source=not args.html_no_source) print(out, file=w) except Exception as e: try: os.unlink(f) except: pass raise e for submodule in m.submodules(): html_out(submodule) def process_html_out(impath): # This unfortunate kludge is the only reasonable way I could think of # to support reloading of modules. It's just too difficult to get # modules to reload in the same process. cmd = [sys.executable, path.realpath(__file__), '--html', '--html-dir', args.html_dir, '--http-html', '--overwrite', '--link-prefix', args.link_prefix] if args.external_links: cmd.append('--external-links') if args.all_submodules: cmd.append('--all-submodules') if args.only_pypath: cmd.append('--only-pypath') if args.html_no_source: cmd.append('--html-no-source') cmd.append(impath) # Can we make a good faith attempt to support 2.6? # YES WE CAN! p = subprocess.Popen(cmd, stdin=subprocess.PIPE, stdout=subprocess.PIPE, stderr=subprocess.STDOUT) out = p.communicate()[0].strip().decode('utf-8') if p.returncode > 0: err = subprocess.CalledProcessError(p.returncode, cmd) err.output = out raise err if len(out) > 0: print(out) if __name__ == '__main__': if args.version: print(pdoc.__version__) sys.exit(0) # We close stdin because some modules, upon import, are not very polite # and block on stdin. try: sys.stdin.close() except: pass if not args.http and args.module_name is None: _eprint('No module name specified.') sys.exit(1) if args.template_dir is not None: pdoc.tpl_lookup.directories.insert(0, args.template_dir) if args.http: args.html = True args.external_links = True args.html_dir = args.http_dir args.overwrite = True args.link_prefix = '/' # If PYTHONPATH is set, let it override everything if we want it to. pypath = os.getenv('PYTHONPATH') if args.only_pypath and pypath is not None and len(pypath) > 0: pdoc.import_path = pypath.split(path.pathsep) if args.http: if args.module_name is not None: _eprint('Module names cannot be given with --http set.') sys.exit(1) # Run the HTTP server. httpd = HTTPServer((args.http_host, args.http_port), WebDoc) print('pdoc server ready at http://%s:%d' % (args.http_host, args.http_port), file=sys.stderr) httpd.serve_forever() httpd.server_close() sys.exit(0) docfilter = None if args.ident_name and len(args.ident_name.strip()) > 0: search = args.ident_name.strip() def docfilter(o): rname = o.refname.split(".")[-1] if re.match(search,rname) is not None: # print('%s matches %s' % (rname,search)) return True #if isinstance(o, pdoc.Class): # return search in o.doc or search in o.doc_init return False # Try to do a real import first. I think it's better to prefer # import paths over files. If a file is really necessary, then # specify the absolute path, which is guaranteed not to be a # Python import path. try: module = pdoc.import_module(args.module_name) except Exception as e: module = None # Get the module that we're documenting. Accommodate for import paths, # files and directories. if module is None: isdir = path.isdir(args.module_name) isfile = path.isfile(args.module_name) if isdir or isfile: fp = path.realpath(args.module_name) module_name = path.basename(fp) if isdir: fp = path.join(fp, '__init__.py') else: module_name, _ = path.splitext(module_name) # Use a special module name to avoid import conflicts. # It is hidden from view via the `Module` class. with open(fp) as f: module = imp.load_source('__pdoc_file_module__', fp, f) if isdir: module.__path__ = [path.realpath(args.module_name)] module.__pdoc_module_name = module_name else: module = pdoc.import_module(args.module_name) module = pdoc.Module(module, docfilter=docfilter, allsubmodules=args.all_submodules) # Plain text? if not args.html: output = module.text() try: print(output) except IOError as e: # This seems to happen for long documentation. # This is obviously a hack. What's the real cause? Dunno. if e.errno == 32: pass else: raise e sys.exit(0) # HTML output depends on whether the module being documented is a package # or not. If not, then output is written to {MODULE_NAME}.html in # `html-dir`. If it is a package, then a directory called {MODULE_NAME} # is created, and output is written to {MODULE_NAME}/index.html. # Submodules are written to {MODULE_NAME}/{MODULE_NAME}.m.html and # subpackages are written to {MODULE_NAME}/{MODULE_NAME}/index.html. And # so on... The same rules apply for `http_dir` when `pdoc` is run as an # HTTP server. if not args.http: quit_if_exists(module) html_out(module) sys.exit(0) pycifrw-4.4.6/setup.py000066400000000000000000000030501452033532300147200ustar00rootroot00000000000000# Setup file for creation of the PyCIFRW # distribution from __future__ import print_function from setuptools import setup, Extension, find_packages #### Do the setup c_scanner = Extension("CifFile.StarScan", sources = ["src/lib/lex.yy.c","src/lib/py_star_scan.c"]) setup(name="PyCifRW", version = "4.4.6", description = "CIF/STAR file support for Python", author = "James Hester", author_email = "jamesrhester@gmail.com", license = 'Python 2.0', url="https://github.com/jamesrhester/pycifrw/blob/development/README.md", classifiers = [ 'Development Status :: 5 - Production/Stable', 'Environment :: Console', 'Intended Audience :: Developers', 'Intended Audience :: Science/Research', 'License :: OSI Approved :: Python Software Foundation License', 'Operating System :: OS Independent', 'Programming Language :: Python :: 3', 'Programming Language :: Python :: 2', 'Topic :: Scientific/Engineering :: Bio-Informatics', 'Topic :: Software Development :: Libraries :: Python Modules' ], py_modules = ['CifFile.CifFile_module','CifFile.yapps3_compiled_rt','CifFile.YappsStarParser_1_1','CifFile.YappsStarParser_1_0', 'CifFile.YappsStarParser_STAR2','CifFile.YappsStarParser_2_0','CifFile.StarFile','CifFile.TypeContentsParser'], ext_modules = [c_scanner], packages = ['CifFile', 'CifFile.drel'], test_suite = 'TestPyCIFRW', package_dir = {'CifFile':'src'} ) pycifrw-4.4.6/src/000077500000000000000000000000001452033532300137775ustar00rootroot00000000000000pycifrw-4.4.6/src/CifFile_module.nw000066400000000000000000006203521452033532300172230ustar00rootroot00000000000000<>= __copyright = """ PYCIFRW License Agreement (Python License, Version 2) ----------------------------------------------------- 1. This LICENSE AGREEMENT is between the Australian Nuclear Science and Technology Organisation ("ANSTO"), and the Individual or Organization ("Licensee") accessing and otherwise using this software ("PyCIFRW") in source or binary form and its associated documentation. 2. Subject to the terms and conditions of this License Agreement, ANSTO hereby grants Licensee a nonexclusive, royalty-free, world-wide license to reproduce, analyze, test, perform and/or display publicly, prepare derivative works, distribute, and otherwise use PyCIFRW alone or in any derivative version, provided, however, that this License Agreement and ANSTO's notice of copyright, i.e., "Copyright (c) 2001-2014 ANSTO; All Rights Reserved" are retained in PyCIFRW alone or in any derivative version prepared by Licensee. 3. In the event Licensee prepares a derivative work that is based on or incorporates PyCIFRW or any part thereof, and wants to make the derivative work available to others as provided herein, then Licensee hereby agrees to include in any such work a brief summary of the changes made to PyCIFRW. 4. ANSTO is making PyCIFRW available to Licensee on an "AS IS" basis. ANSTO MAKES NO REPRESENTATIONS OR WARRANTIES, EXPRESS OR IMPLIED. BY WAY OF EXAMPLE, BUT NOT LIMITATION, ANSTO MAKES NO AND DISCLAIMS ANY REPRESENTATION OR WARRANTY OF MERCHANTABILITY OR FITNESS FOR ANY PARTICULAR PURPOSE OR THAT THE USE OF PYCIFRW WILL NOT INFRINGE ANY THIRD PARTY RIGHTS. 5. ANSTO SHALL NOT BE LIABLE TO LICENSEE OR ANY OTHER USERS OF PYCIFRW FOR ANY INCIDENTAL, SPECIAL, OR CONSEQUENTIAL DAMAGES OR LOSS AS A RESULT OF MODIFYING, DISTRIBUTING, OR OTHERWISE USING PYCIFRW, OR ANY DERIVATIVE THEREOF, EVEN IF ADVISED OF THE POSSIBILITY THEREOF. 6. This License Agreement will automatically terminate upon a material breach of its terms and conditions. 7. Nothing in this License Agreement shall be deemed to create any relationship of agency, partnership, or joint venture between ANSTO and Licensee. This License Agreement does not grant permission to use ANSTO trademarks or trade name in a trademark sense to endorse or promote products or services of Licensee, or any third party. 8. By copying, installing or otherwise using PyCIFRW, Licensee agrees to be bound by the terms and conditions of this License Agreement. """ @ \section{Introduction} This file implements a general CIF reading/writing utility. The basic objects ([[CifFile/CifBlock]]) read and write syntactically correct CIF 1.1 files including save frames. Objects for validating CIFs are built on these basic objects: A [[CifDic]] object is derived from a [[CifFile]] created from a DDL1/2 dictionary; and the [[ValidCifFile/ValidCifBlock]] objects allow creation/checking of CIF files against a list of CIF dictionaries. The [[CifFile]] class is initialised with either no arguments (a new CIF file) or with the name of an already existing CIF file. Data items are accessed/changed/added using the python mapping type ie to get [[dataitem]] you would type [[value = cf[blockname][dataitem]]]. Note also that a CifFile object can be accessed as a mapping type, ie using square brackets. Most mapping operations have been implemented (see below). We build upon the objects defined in the StarFile class, by imposing a few extra restrictions where necessary. <<*>>= # To maximize python3/python2 compatibility from __future__ import print_function from __future__ import unicode_literals from __future__ import division from __future__ import absolute_import try: from cStringIO import StringIO except ImportError: from io import StringIO # Python 2,3 compatibility try: from urllib import urlopen # for arbitrary opening from urlparse import urlparse, urljoin except: from urllib.request import urlopen from urllib.parse import urlparse, urljoin # The unicode type does not exist in Python3 as the str type # encompasses unicode. PyCIFRW tests for 'unicode' would fail # Suggestions for a better approach welcome. # # long type no longer exists in Python3, so we alias to int # if isinstance(u"abc",str): #Python3 unicode = str long = int <> import re,sys from . import StarFile from .StarFile import StarList #put in global scope for exec statement try: import numpy #put in global scope for exec statement from .drel import drel_runtime #put in global scope for exec statement except ImportError: pass #will fail when using dictionaries for calcs from copy import copy #must be in global scope for exec statement <> <> <> <> <> <> <> <> <> <> <> <> @ \section{CifFile} A CifFile is subclassed from a StarFile. Our StarFile class has an optional check of line length, which we use. A CifFile object is a dictionary of CifBlock objects, accessed by block name. As the maximum line length is subject to change, we allow the length to be specified, with the current default set at 2048 characters (Cif 1.1). For reading in files, we only flag a length error if the parameter [[strict]] is true, in which case we use parameter [[maxinlength]] as our maximum line length on input. Parameter [[maxoutlength]] sets the maximum line size for output. If [[maxoutlength]] is not specified, it defaults to the maximum input length. Note that this applies to the input only. For changing output length, you can provide an optional parameter in the [[WriteOut]] method. <>= class CifFile(StarFile.StarFile): <> @ When initialising, we add those parts that are unique to the CifFile as opposed to a simple collection of blocks - i.e. reading in from a file, and some line length restrictions. We do not indent this section in this noweb file, so that our comment characters output at the beginning of the line. <>= def __init__(self,datasource=None,strict=1,standard='CIF',**kwargs): super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) self.strict = strict self.header_comment = \ """ ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving and # transmission. # # For information on this file format, follow the CIF links at # http://www.iucr.org ########################################################################## """ @ \section{Cif Block class} CifBlocks exist(ed) as a separate class in order to enforce non-nested loops and maximum dataname lengths. As nested loops have been removed completely from PyCIFRW, they are no longer necessary but kept here for backwards compatibility. <>= class CifBlock(StarFile.StarBlock): """ A class to hold a single block of a CIF file. A `CifBlock` object can be treated as a Python dictionary, in particular, individual items can be accessed using square brackets e.g. `b['_a_dataname']`. All other Python dictionary methods are also available (e.g. `keys()`, `values()`). Looped datanames will return a list of values. ## Initialisation When provided, `data` should be another `CifBlock` whose contents will be copied to this block. * if `strict` is set, maximum name lengths will be enforced * `maxoutlength` is the maximum length for output lines * `wraplength` is the ideal length to make output lines * When set, `overwrite` allows the values of datanames to be changed (otherwise an error is raised). * `compat_mode` will allow deprecated behaviour of creating single-dataname loops using the syntax `a[_dataname] = [1,2,3,4]`. This should now be done by calling `CreateLoop` after setting the dataitem value. """ <> <> <> <> @ A CifBlock is a StarBlock with a very few restrictions. <>= def __init__(self,data = (), strict = 1, compat_mode=False, **kwargs): """When provided, `data` should be another CifBlock whose contents will be copied to this block. * if `strict` is set, maximum name lengths will be enforced * `maxoutlength` is the maximum length for output lines * `wraplength` is the ideal length to make output lines * When set, `overwrite` allows the values of datanames to be changed (otherwise an error is raised). * `compat_mode` will allow deprecated behaviour of creating single-dataname loops using the syntax `a[_dataname] = [1,2,3,4]`. This should now be done by calling `CreateLoop` after setting the dataitem value. """ if strict: maxnamelength=75 else: maxnamelength=-1 super(CifBlock,self).__init__(data=data,maxnamelength=maxnamelength,**kwargs) self.dictionary = None #DDL dictionary referring to this block self.compat_mode = compat_mode #old-style behaviour of setitem def RemoveCifItem(self,itemname): """Remove `itemname` from the CifBlock""" self.RemoveItem(itemname) @ The second line in the copy method switches the class of the returned object to be a CifBlock. It may not be necessary. <>= def __setitem__(self,key,value): self.AddItem(key,value) # for backwards compatibility make a single-element loop if self.compat_mode: if isinstance(value,(tuple,list)) and not isinstance(value,StarFile.StarList): # single element loop self.CreateLoop([key]) def copy(self): newblock = super(CifBlock,self).copy() return self.copy.im_class(newblock) #catch inheritance @ This function was added for the dictionary validation routines. It will return a list where each member is itself a list of item names, corresponding to the names in each loop of the file. <>= def loopnames(self): return [self.loops[a] for a in self.loops] @ Adding a data item. In the old, deprecated method we are passed a tuple with the (set) of data names at the beginning, and a (set) of values for them following. We implement this behaviour by looping over the input datanames, and adding them to the set of keys. When we have finished, we create the loop. We check the length of the name, and give an error if the name is greater than 75 characters, which is the CIF 1.1 maximum length. We also check for consistency, by making sure the new item is not in the block already. If it is, we replace it (consistent with the meaning of square brackets). If it is in a loop, we replace the looped value and all other items in that loop block. This means that when adding loops, we must add them all at once if we call this routine directly. We typecheck the data items. They can be tuples, strings or lists. If we have a list of values for a single item, the item name should also occur in a single member tuple. <>= def AddCifItem(self,data): """ *DEPRECATED*. Use `AddItem` instead.""" # we accept only tuples, strings and lists!! if not (isinstance(data[0],(unicode,tuple,list,str))): raise TypeError('Cif datanames are either a string, tuple or list') # we catch single item loops as well... if isinstance(data[0],(unicode,str)): self.AddSingleCifItem(data[0],list(data[1])) if isinstance(data[1],(tuple,list)) and not isinstance(data[1],StarFile.StarList): # a single element loop self.CreateLoop([data[0]]) return # otherwise, we loop over the datanames keyvals = zip(data[0][0],[list(a) for a in data[1][0]]) [self.AddSingleCifItem(a,b) for a,b in keyvals] # and create the loop self.CreateLoop(data[0][0]) def AddSingleCifItem(self,key,value): """*Deprecated*. Use `AddItem` instead""" """Add a single data item. If it is part of a loop, a separate call should be made""" self.AddItem(key,value) @ Reading in a file. We use the STAR grammar parser. Note that the blocks returned will be locked for changing ([[overwrite=False]]) and can be unlocked by setting block.overwrite to True. <>= def ReadCif(filename,grammar='auto',scantype='standard',scoping='instance',standard='CIF', permissive=False): """ Read in a CIF file, returning a `CifFile` object. * `filename` may be a URL, a file path on the local system, or any object with a `read` method. * `grammar` chooses the CIF grammar variant. `1.0` is the original 1992 grammar and `1.1` is identical except for the exclusion of square brackets as the first characters in undelimited datanames. `2.0` will read files in the CIF2.0 standard, and `STAR2` will read files according to the STAR2 publication. If grammar is `None`, autodetection will be attempted in the order `2.0`, `1.1` and `1.0`. This will always succeed for properly-formed CIF2.0 files. Note that only Unicode characters in the basic multilingual plane are recognised (this will be fixed when PyCIFRW is ported to Python 3). * `scantype` can be `standard` or `flex`. `standard` provides pure Python parsing at the cost of a factor of 10 or so in speed. `flex` will tokenise the input CIF file using fast C routines, but is not available for CIF2/STAR2 files. Note that running PyCIFRW in Jython uses native Java regular expressions to provide a speedup regardless of this argument (and does not yet support CIF2). * `scoping` is only relevant where nested save frames are expected (STAR2 only). `instance` scoping makes nested save frames invisible outside their hierarchy, allowing duplicate save frame names in separate hierarchies. `dictionary` scoping makes all save frames within a data block visible to each other, thereby restricting all save frames to have unique names. Currently the only recognised value for `standard` is `CIF`, which when set enforces a maximum length of 75 characters for datanames and has no other effect. """ finalcif = CifFile(scoping=scoping,standard=standard) return StarFile.ReadStar(filename,prepared=finalcif,grammar=grammar,scantype=scantype, permissive=permissive) #return StarFile.StarFile(filename,maxlength,scantype=scantype,grammar=grammar,**kwargs) @ Defining an error class: we simply derive a 'nothing' class from the root Python class <>= class CifError(Exception): def __init__(self,value): self.value = value def __str__(self): return '\nCif Format error: '+ self.value class ValidCifError(Exception): def __init__(self,value): self.value = value def __str__(self): return '\nCif Validity error: ' + self.value class CifRecursionError(Exception): def __init__(self,key_value,call_stack): self.key_value = key_value self.call_stack = call_stack def __str__(self): return "Derivation has recursed, %s seen twice (call stack %s)" % (self.key_value,repr(self.call_stack)) @ \section {Dictionaries} To avoid ambiguity with the Python dictionary type, we use capital D to denote CIF Dictionaries where misinterpretation is possible. We build our Dictionary behaviour on top of the StarFile object, which is notionally a collection of StarBlocks. A Dictionary is simply a collection of datablocks, where each datablock corresponds to a single definition. DDL1 had no category definitions. We adopt a data model whereby the excess information in a DDL2 dictionary is absorbed into special methods (and I am thinking here of the [[_item_type_list.construct]] stuff which appears at the global level), which we initialise ourselves for a DDL1 dictionary. The square bracket notation is repurposed to mean access to the appropriate definition, as the save frame name and the definition may be slightly (or completely) different. <>= <> class CifDic(StarFile.StarFile): """Create a Cif Dictionary object from the provided source, which can be a filename/URL or a CifFile. Optional arguments (relevant to DDLm only): * do_minimum (Boolean): Do not set up the dREL system for auto-calculation or perform imports. This implies do_imports=False and do_dREL=False * do_imports = No/Full/Contents/All: If not 'No', intepret _import.get statements for Full mode/Contents mode/Both respectively. See also option 'heavy' * do_dREL = True/False: Parse and convert all dREL methods to Python. Implies do_imports=All * heavy = True/False: (Experimental). If True, importation overwrites definitions. If False, attributes are resolved dynamically. """ <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> @ \subsection {Dictionary blocks} A dictionary block is essentially identical to a StarBlock, with the extra semantics of chasing through `_import.get` calls in order to transparently return attributes defined in separate dictionaries. If the `_import_cache` is empty, this is skipped. <>= class DicBlock(StarFile.StarBlock): """A definition block within a dictionary, which allows imports to be transparently followed""" def __init__(self,*args,**kwargs): super(DicBlock,self).__init__(*args,**kwargs) self._import_cache = {} def __getitem__(self,dataname): value = None if super(DicBlock,self).has_key("_import.get") and self._import_cache: value = self.follow_import(super(DicBlock,self).__getitem__("_import.get"),dataname) try: final_value = super(DicBlock,self).__getitem__(dataname) except KeyError: #not there final_value = value if final_value is None: raise KeyError("%s not found" % dataname) return final_value def has_key(self,key): try: self[key] except KeyError: return False return True def add_dict_cache(self,name,cached): """Add a loaded dictionary to this block's cache""" self._import_cache[name]=cached def follow_import(self,import_info,dataname): """Find the dataname values from the imported dictionary. `import_info` is a list of import locations""" latest_value = None for import_ref in import_info: file_loc = import_ref["file"] if file_loc not in self._import_cache: raise ValueError("Dictionary for import %s not found" % file_loc) import_from = self._import_cache[file_loc] miss = import_ref.get('miss','Exit') target_key = import_ref["save"] try: import_target = import_from[target_key] except KeyError: if miss == 'Exit': raise CifError('Import frame %s not found in %s' % (target_key,file_loc)) else: continue # now import appropriately mode = import_ref.get("mode",'Contents').lower() if mode == "contents": #only this is used at this level latest_value = import_target.get(dataname,latest_value) return latest_value @ \subsection {Initialisation} We want to be able to accept strings, giving the file name of the CIF dictionary, and pre-initialised [[CifFile]] objects. We do not accept [[CifDic]] objects. Our initialisation procedure first unifies the interface to the Dictionary, and then runs through the Dictionary producing a normalised form. Following this, type and category information can be collected for later reference. Validation functions are listed so that it would be possible to add and remove them from the "valid set". This behaviour has not yet been implemented. When loading DDLm dictionaries we may recursively call this initialisation function with a dictionary to be imported as the argument. In this case we do not want to do all the method derivation, as the necessary categories will be loaded into the calling dictionary rather than the currently initialising dictionary. So there is a keyword argument to stop the operations that should operate on the dictionary as a whole taking place. The dREL methods require Numpy support, but we do not wish to introduce a global dependence on Numpy. Therefore, we introduce a 'switch' which will return Numpy arrays from the __getitem__ method instead of StarLists. It is intended that the dREL methods will turn this on only during execution, then turn it off afterwards. Note that DDLm importation logic provides many choices. We have a choice of 'No', 'Contents', 'Full' and 'All' for the amount that is imported. If `heavy` is False, no definition material will be replaced, rather the import will be resolved dynamically. <>= def __init__(self,dic,do_minimum=False,do_imports='All', do_dREL=True, grammar='auto',heavy=True,**kwargs): self.do_minimum = do_minimum if do_minimum: do_imports = 'No' do_dREL = False if do_dREL: do_imports = 'All' if heavy == 'Light' and do_imports not in ('contents','No'): raise(ValueError,"Light imports only available for mode 'contents'") self.template_cache = {} #for DDLm imports self.ddlm_functions = {} #for DDLm functions self.switch_numpy(False) #no Numpy arrays returned super(CifDic,self).__init__(datasource=dic,grammar=grammar,blocktype=DicBlock,**kwargs) self.standard = 'Dic' #for correct output order self.scoping = 'dictionary' (self.dicname,self.diclang) = self.dic_determine() print('%s is a %s dictionary' % (self.dicname,self.diclang)) self.scopes_mandatory = {} self.scopes_naughty = {} self._import_dics = [] #Non-empty for DDLm only # rename and expand out definitions using "_name" in DDL dictionaries if self.diclang == "DDL1": self.DDL1_normalise() #this removes any non-definition entries self.create_def_block_table() #From now on, [] uses definition_id if self.diclang == "DDL1": self.ddl1_cat_load() elif self.diclang == "DDL2": self.DDL2_normalise() #iron out some DDL2 tricky bits elif self.diclang == "DDLm": self.scoping = 'dictionary' #expose all save frames if do_imports is not 'No': self.obtain_imports(import_mode=do_imports,heavy=heavy)#recursively calls this routine self.create_alias_table() self.create_cat_obj_table() self.create_cat_key_table() if do_dREL: print('Doing full dictionary initialisation') self.initialise_drel() self.add_category_info(full=do_dREL) # initialise type information self.typedic={} self.primdic = {} #typecode<->primitive type translation self.add_type_info() self.install_validation_functions() @ These routines seek to impose a uniform structure on dictionaries written in DDL1, DDL2 and DDLm. Historically, the richer and more systematic DDL2 approach was used to describe DDL1 definitions. With the advent of DDLm, the DDLm paradigm is likely to overtake DDL2. When interpreting the following routines, therefore, bear in mind that they were originally written with DDL2 in mind, and are gradually shifting to DDLm. <>= <> <> <> <> <> <> @ This function determines whether we have a DDLm, DDL2 or DDL1 dictionary. We are built from a [[CifFile]] object. The current method looks for an [[on_this_dictionary]] block, which implies DDL1, or a single block, which implies DDL2/DDLM. This is also where we define some universal keys for uniform access to DDL attributes. <>= def dic_determine(self): if "on_this_dictionary" in self: self.master_block = super(CifDic,self).__getitem__("on_this_dictionary") self.def_id_spec = "_name" self.cat_id_spec = "_category.id" #we add this ourselves self.type_spec = "_type" self.enum_spec = "_enumeration" self.cat_spec = "_category" self.esd_spec = "_type_conditions" self.must_loop_spec = "_list" self.must_exist_spec = "_list_mandatory" self.list_ref_spec = "_list_reference" self.key_spec = "_list_mandatory" self.unique_spec = "_list_uniqueness" self.child_spec = "_list_link_child" self.parent_spec = "_list_link_parent" self.related_func = "_related_function" self.related_item = "_related_item" self.primitive_type = "_type" self.dep_spec = "xxx" self.cat_list = [] #to save searching all the time name = super(CifDic,self).__getitem__("on_this_dictionary")["_dictionary_name"] version = super(CifDic,self).__getitem__("on_this_dictionary")["_dictionary_version"] return (name+version,"DDL1") elif len(self.get_roots()) == 1: # DDL2/DDLm self.master_block = super(CifDic,self).__getitem__(self.get_roots()[0][0]) # now change to dictionary scoping self.scoping = 'dictionary' name = self.master_block["_dictionary.title"] version = self.master_block["_dictionary.version"] if self.master_block.has_key("_dictionary.class"): #DDLm self.enum_spec = '_enumeration_set.state' self.key_spec = '_category.key_id' self.must_exist_spec = None self.cat_spec = '_name.category_id' self.primitive_type = '_type.contents' self.cat_id_spec = "_definition.id" self.def_id_spec = "_definition.id" return(name+version,"DDLm") else: #DDL2 self.cat_id_spec = "_category.id" self.def_id_spec = "_item.name" self.key_spec = "_category_mandatory.name" self.type_spec = "_item_type.code" self.enum_spec = "_item_enumeration.value" self.esd_spec = "_item_type_conditions.code" self.cat_spec = "_item.category_id" self.loop_spec = "there_is_no_loop_spec!" self.must_loop_spec = "xxx" self.must_exist_spec = "_item.mandatory_code" self.child_spec = "_item_linked.child_name" self.parent_spec = "_item_linked.parent_name" self.related_func = "_item_related.function_code" self.related_item = "_item_related.related_name" self.unique_spec = "_category_key.name" self.list_ref_spec = "xxx" self.primitive_type = "_type" self.dep_spec = "_item_dependent.dependent_name" return (name+version,"DDL2") else: raise CifError("Unable to determine dictionary DDL version") @ DDL1 differences. Firstly, in DDL1 you can loop a [[_name]] to get definitions of related names (e.g. x,y,z). Secondly, the data block name is missing the initial underscore, so we need to read the [[_name]] value. There is one block without a [[_name]] attribute, which we proceed to destroy (exercise for the reader: which one?). A further complex difference is in the way that ranges are specified. A DDL2 dictionary generally loops the [[_item_range.maximum/minimum]] items, in order to specify inclusion of the endpoints of the range, whereas DDL1 dictionaries simply specify ranges as [[n:m]]. We translate these values into [[item_range]] specifications. If the [[_list]] item is missing for a dictionary definition, it defaults to no, i.e. the item cannot be listed. We explicitly include this in our transformations. The dictionaries also contain categories, which are used to impose constraints on groupings of items in lists. Category names in DDL2 dictionaries have no leading underscore, and the constraints are stored directly in the category definition. So, with a DDL1 dictionary, we rewrite things to match the DDL2 methods. In particular, the [[list_uniqueness]] item becomes the [[category_key.name]] attribute of the category. This may apply to [[_list_mandatory]] and /or [[_list_reference]] to, but the current specification is vague. Also, it is possible for cross-item references (e.g. in a [[_list_reference]]) to include a whole range of items by terminating the name with an underscore. It is then understood to include anything starting with those characters. We explicitly try to expand these references out. Note the way we convert to DDL2-style type definitions; any definition having a _type_construct regular expression triggers the definition of a whole new type, which is stored as per DDL2, for the later type dictionary construction process to find. <>= def DDL1_normalise(self): # switch off block name collision checks self.standard = None # add default type information in DDL2 style # initial types and constructs base_types = ["char","numb","null"] prim_types = base_types[:] base_constructs = [".*", '(-?(([0-9]*[.][0-9]+)|([0-9]+)[.]?)([(][0-9]+[)])?([eEdD][+-]?[0-9]+)?)|\\?|\\.', "\"\" "] for key,value in self.items(): newnames = [key] #keep by default if "_name" in value: real_name = value["_name"] if isinstance(real_name,list): #looped values for looped_name in real_name: new_value = value.copy() new_value["_name"] = looped_name #only looped name self[looped_name] = new_value newnames = real_name else: self[real_name] = value newnames = [real_name] # delete the old one if key not in newnames: del self[key] # loop again to normalise the contents of each definition for key,value in self.items(): #unlock the block save_overwrite = value.overwrite value.overwrite = True # deal with a missing _list, _type_conditions if "_list" not in value: value["_list"] = 'no' if "_type_conditions" not in value: value["_type_conditions"] = 'none' # deal with enumeration ranges if "_enumeration_range" in value: max,min = self.getmaxmin(value["_enumeration_range"]) if min == ".": self[key].AddLoopItem((("_item_range.maximum","_item_range.minimum"),((max,max),(max,min)))) elif max == ".": self[key].AddLoopItem((("_item_range.maximum","_item_range.minimum"),((max,min),(min,min)))) else: self[key].AddLoopItem((("_item_range.maximum","_item_range.minimum"),((max,max,min),(max,min,min)))) #add any type construct information if "_type_construct" in value: base_types.append(value["_name"]+"_type") #ie dataname_type base_constructs.append(value["_type_construct"]+"$") prim_types.append(value["_type"]) #keep a record value["_type"] = base_types[-1] #the new type name #make categories conform with ddl2 #note that we must remove everything from the last underscore if value.get("_category",None) == "category_overview": last_under = value["_name"].rindex("_") catid = value["_name"][1:last_under] value["_category.id"] = catid #remove square bracks if catid not in self.cat_list: self.cat_list.append(catid) value.overwrite = save_overwrite # we now add any missing categories before filling in the rest of the # information for key,value in self.items(): #print('processing ddl1 definition %s' % key) if "_category" in self[key]: if self[key]["_category"] not in self.cat_list: # rogue category, add it in newcat = self[key]["_category"] fake_name = "_" + newcat + "_[]" newcatdata = CifBlock() newcatdata["_category"] = "category_overview" newcatdata["_category.id"] = newcat newcatdata["_type"] = "null" self[fake_name] = newcatdata self.cat_list.append(newcat) # write out the type information in DDL2 style self.master_block.AddLoopItem(( ("_item_type_list.code","_item_type_list.construct", "_item_type_list.primitive_code"), (base_types,base_constructs,prim_types) )) @ DDL2 has a few idiosyncracies of its own. For some reason, in the definition of a parent item, all the child items are listed and their mandatory/not mandatory status specified. This duplicates information under the child item itself, although there is something on the web indicating that this is purely cosmetic and not strictly necessary. For our purposes, we want to extract the mandatory/not mandatory nature of the current item, which appears to be conventionally at the top of the list (we do not assume this below). The only way of determining what the actual item name is is to look at the save frame name, which is a bit of a fragile tactic - especially as dictionary merge operations are supposed to look for _item.name. So, in these cases, we have to assume the save frame name is the one we want, and find this entry in the list. Additionally, the child entry doesn't contain the category specification, so we add this into the child entry at the same time, together with a pointer to the parent item. Such entries then have a loop listing parents and children down the whole hierarchy, starting with the current item. We disentangle this, placing parent item attributes in the child items, moving sub-children down to their level. Sub children may not exist at all, so we create them if necessary. To make life more interesting, the PDBX have an entry_pc placeholder in which additional (and sometimes repeated) parent-child relationships can be expressed. We cannot assume that any given parent-child relationship is stated at a single site in the file. What is more, it appears that multiple parents for a single child are defined in the _entry.pdbx_pc entry. Our changes to the file pre-checking are therefore restricted to making sure that the child contains information about the parents; we do not interfere with the parent's information about the children, even if we consider that to be superfluous. Note that we will have to add parent-child validity checks to check consistency among all these relationships. Update: in the DDL-2.1.6 file, only the parents/children are looped, rather than the item names, so we have to check looping separately. Next: DDL2 contains aliases to DDL1 item names, so in theory we should be able to use a DDL2 dictionary to validate a DDL1-style CIF file. We create separate definition blocks for each alias to enable this. Also, we flatten out any single-element lists for item_name. This is simply to avoid the value of e.g. category_id being a single-element list instead of a string. Note also that _item.category_id in DDL2 is 'implicit', meaning in this case that you can determine it from the item name. We add in the category for simplicity. <>= <> def DDL2_normalise(self): listed_defs = filter(lambda a:isinstance(self[a].get('_item.name'),list),self.keys()) # now filter out all the single element lists! dodgy_defs = filter(lambda a:len(self[a]['_item.name']) > 1, listed_defs) for item_def in dodgy_defs: <> <> # now flatten any single element lists single_defs = filter(lambda a:len(self[a]['_item.name'])==1,listed_defs) for flat_def in single_defs: flat_keys = self[flat_def].GetLoop('_item.name').keys() for flat_key in flat_keys: self[flat_def][flat_key] = self[flat_def][flat_key][0] # now deal with the multiple lists # next we do aliases all_aliases = [a for a in self.keys() if self[a].has_key('_item_aliases.alias_name')] for aliased in all_aliases: my_aliases = listify(self[aliased]['_item_aliases.alias_name']) for alias in my_aliases: self[alias] = self[aliased].copy() #we are going to delete stuff... del self[alias]["_item_aliases.alias_name"] @ As some DDL2 dictionaries neglect children, we repopulate the skeleton or non-existent definitions that may be provided in the dictionary. <>= # print("DDL2 norm: processing %s" % item_def) thisdef = self[item_def] packet_no = thisdef['_item.name'].index(item_def) realcat = thisdef['_item.category_id'][packet_no] realmand = thisdef['_item.mandatory_code'][packet_no] # first add in all the missing categories # we don't replace the entry in the list corresponding to the # current item, as that would wipe out the information we want for child_no in range(len(thisdef['_item.name'])): if child_no == packet_no: continue child_name = thisdef['_item.name'][child_no] child_cat = thisdef['_item.category_id'][child_no] child_mand = thisdef['_item.mandatory_code'][child_no] if child_name not in self: self[child_name] = CifBlock() self[child_name]['_item.name'] = child_name self[child_name]['_item.category_id'] = child_cat self[child_name]['_item.mandatory_code'] = child_mand self[item_def]['_item.name'] = item_def self[item_def]['_item.category_id'] = realcat self[item_def]['_item.mandatory_code'] = realmand @ Populating parent and child links. The DDL2 model uses parent-child relationships to create relational database behaviour. This means that the emphasis is on simply linking two ids together directionally. This link is not necessarily inside a definition that is being linked, but we require that any parents and children are identified within the definition that they relate to. This means we have to sometimes relocate and expand links. As an item can simultaneously be both a parent and a child, we need to explicitly fill in the links even within a single definition. <>= target_defs = [a for a in self.keys() if '_item_linked.child_name' in self[a] or \ '_item_linked.parent_name' in self[a]] # now dodgy_defs contains all definition blocks with more than one child/parent link for item_def in dodgy_defs: self.create_pcloop(item_def) #regularise appearance for item_def in dodgy_defs: print('Processing %s' % item_def) thisdef = self[item_def] child_list = thisdef['_item_linked.child_name'] parents = thisdef['_item_linked.parent_name'] # for each parent, find the list of children. family = list(zip(parents,child_list)) notmychildren = family #We aim to remove non-children # Loop over the parents, relocating as necessary while len(notmychildren): # get all children of first entry mychildren = [a for a in family if a[0]==notmychildren[0][0]] print("Parent %s: %d children" % (notmychildren[0][0],len(mychildren))) for parent,child in mychildren: #parent is the same for all # Make sure that we simply add in the new entry for the child, not replace it, # otherwise we might spoil the child entry loop structure try: childloop = self[child].GetLoop('_item_linked.parent_name') except KeyError: print('Creating new parent entry %s for definition %s' % (parent,child)) self[child]['_item_linked.parent_name'] = [parent] childloop = self[child].GetLoop('_item_linked.parent_name') childloop.AddLoopItem(('_item_linked.child_name',[child])) continue else: # A parent loop already exists and so will a child loop due to the # call to create_pcloop above pars = [a for a in childloop if getattr(a,'_item_linked.child_name','')==child] goodpars = [a for a in pars if getattr(a,'_item_linked.parent_name','')==parent] if len(goodpars)>0: #no need to add it print('Skipping duplicated parent - child entry in %s: %s - %s' % (child,parent,child)) continue print('Adding %s to %s entry' % (parent,child)) newpacket = childloop.GetPacket(0) #essentially a copy, I hope setattr(newpacket,'_item_linked.child_name',child) setattr(newpacket,'_item_linked.parent_name',parent) childloop.AddPacket(newpacket) # # Make sure the parent also points to the children. We get # the current entry, then add our # new values if they are not there already # parent_name = mychildren[0][0] old_children = self[parent_name].get('_item_linked.child_name',[]) old_parents = self[parent_name].get('_item_linked.parent_name',[]) oldfamily = zip(old_parents,old_children) newfamily = [] print('Old parents -> %s' % repr(old_parents)) for jj, childname in mychildren: alreadythere = [a for a in oldfamily if a[0]==parent_name and a[1] ==childname] if len(alreadythere)>0: continue 'Adding new child %s to parent definition at %s' % (childname,parent_name) old_children.append(childname) old_parents.append(parent_name) # Now output the loop, blowing away previous definitions. If there is something # else in this category, we are destroying it. newloop = CifLoopBlock(dimension=1) newloop.AddLoopItem(('_item_linked.parent_name',old_parents)) newloop.AddLoopItem(('_item_linked.child_name',old_children)) del self[parent_name]['_item_linked.parent_name'] del self[parent_name]['_item_linked.child_name'] self[parent_name].insert_loop(newloop) print('New parents -> %s' % repr(self[parent_name]['_item_linked.parent_name'])) # now make a new,smaller list notmychildren = [a for a in notmychildren if a[0]!=mychildren[0][0]] @ In order to handle parent-child relationships in a regular way, we want to assume that all parent-child entries occur in a loop, with both members present. This routine does that for us. If the parent is missing, it is assumed to be the currently-defined item. If the child is missing, likewise. <>= def create_pcloop(self,definition): old_children = self[definition].get('_item_linked.child_name',[]) old_parents = self[definition].get('_item_linked.parent_name',[]) if isinstance(old_children,unicode): old_children = [old_children] if isinstance(old_parents,unicode): old_parents = [old_parents] if (len(old_children)==0 and len(old_parents)==0) or \ (len(old_children) > 1 and len(old_parents)>1): return if len(old_children)==0: old_children = [definition]*len(old_parents) if len(old_parents)==0: old_parents = [definition]*len(old_children) newloop = CifLoopBlock(dimension=1) newloop.AddLoopItem(('_item_linked.parent_name',old_parents)) newloop.AddLoopItem(('_item_linked.child_name',old_children)) try: del self[definition]['_item_linked.parent_name'] del self[definition]['_item_linked.child_name'] except KeyError: pass self[definition].insert_loop(newloop) @ Loading the DDL1 categories with DDL2-type information. DDL2 people wisely put category-wide information in the category definition rather than spreading it out between category items. We collect this information together here. This routine is the big time-waster in initialising a DDL1 dictionary, so we have attempted to optimize it by locally defining functions, instead of using lambdas, and making one loop through the dictionary instead of hundreds. <>= def ddl1_cat_load(self): deflist = self.keys() #slight optimization cat_mand_dic = {} cat_unique_dic = {} # a function to extract any necessary information from each definition def get_cat_info(single_def): if self[single_def].get(self.must_exist_spec)=='yes': thiscat = self[single_def]["_category"] curval = cat_mand_dic.get(thiscat,[]) curval.append(single_def) cat_mand_dic[thiscat] = curval # now the unique items... # cif_core.dic throws us a curly one: the value of list_uniqueness is # not the same as the defined item for publ_body_label, so we have # to collect both together. We assume a non-listed entry, which # is true for all current (May 2005) ddl1 dictionaries. if self[single_def].get(self.unique_spec,None)!=None: thiscat = self[single_def]["_category"] new_unique = self[single_def][self.unique_spec] uis = cat_unique_dic.get(thiscat,[]) if single_def not in uis: uis.append(single_def) if new_unique not in uis: uis.append(new_unique) cat_unique_dic[thiscat] = uis [get_cat_info(a) for a in deflist] # apply the above function for cat in cat_mand_dic.keys(): self[cat]["_category_mandatory.name"] = cat_mand_dic[cat] for cat in cat_unique_dic.keys(): self[cat]["_category_key.name"] = cat_unique_dic[cat] @ A dataname can appear in a file under a different name if it has been aliased. We create an alias table to speed up lookup. The table is indexed by true name, with a list of alternatives. <>= def create_alias_table(self): """Populate an alias table that we can look up when searching for a dataname""" all_aliases = [a for a in self.keys() if '_alias.definition_id' in self[a]] self.alias_table = dict([[a,self[a]['_alias.definition_id']] for a in all_aliases]) @ DDLm internally refers to data items by the category.object notation, with the twist that child categories of loops can have their objects appear in the parent category. So this table prepares a complete list of (cat,obj):dataname correspondences, as the implementation of parent-child requires looking up a table each time searching for children. The recursive [[expand_base_table]] function returns a dictionary of (name,definition_id) pairs indexing the corresponding datanames. We must catch any keys and exclude them from this process, as they are allowed to have the same [[object_id]] as their parent key in the enclosing datablock and will overwrite the entry for the parent key if left in. We also note that the example dictionary allows these types of name collisions if an item is intended to be identical (e.g. _atom_site_aniso.type_symbol and atom_site.type_symbol), so we create a short list of possible alternative names for each (cat,obj) pair. The create_nested_key_table stores information about which keys index child categories. This way applications can search for any loops containing these keys and expand packets for dREL accordingly. <>= def create_cat_obj_table(self): """Populate a table indexed by (cat,obj) and returning the correct dataname""" base_table = dict([((self[a].get('_name.category_id','').lower(),self[a].get('_name.object_id','').lower()),[self[a].get('_definition.id','')]) \ for a in self.keys() if self[a].get('_definition.scope','Item')=='Item']) loopable = self.get_loopable_cats() loopers = [self.ddlm_immediate_children(a) for a in loopable] print('Loopable cats:' + repr(loopable)) loop_children = [[b for b in a if b.lower() in loopable ] for a in loopers] expand_list = dict([(a,b) for a,b in zip(loopable,loop_children) if len(b)>0]) print("Expansion list:" + repr(expand_list)) extra_table = {} #for debugging we keep it separate from base_table until the end def expand_base_table(parent_cat,child_cats): extra_names = [] # first deal with all the child categories for child_cat in child_cats: nn = [] if child_cat in expand_list: # a nested category: grab its names nn = expand_base_table(child_cat,expand_list[child_cat]) # store child names extra_names += nn # add all child names to the table child_names = [(self[n]['_name.object_id'].lower(),self[n]['_definition.id']) \ for n in self.names_in_cat(child_cat) if self[n].get('_type.purpose','') != 'Key'] child_names += extra_names extra_table.update(dict([((parent_cat,obj),[name]) for obj,name in child_names if (parent_cat,name) not in extra_table])) # and the repeated ones get appended instead repeats = [a for a in child_names if a in extra_table] for obj,name in repeats: extra_table[(parent_cat,obj)] += [name] # and finally, add our own names to the return list child_names += [(self[n]['_name.object_id'].lower(),self[n]['_definition.id']) \ for n in self.names_in_cat(parent_cat) if self[n].get('_type.purpose','')!='Key'] return child_names [expand_base_table(parent,child) for parent,child in expand_list.items()] print('Expansion cat/obj values: ' + repr(extra_table)) # append repeated ones non_repeats = dict([a for a in extra_table.items() if a[0] not in base_table]) repeats = [a for a in extra_table.keys() if a in base_table] base_table.update(non_repeats) for k in repeats: base_table[k] += extra_table[k] self.cat_obj_lookup_table = base_table self.loop_expand_list = expand_list def get_loopable_cats(self): """A short utility function which returns a list of looped categories. This is preferred to a fixed attribute as that fixed attribute would need to be updated after any edits""" return [a.lower() for a in self.keys() if self[a].get('_definition.class','')=='Loop'] def create_cat_key_table(self): """Create a utility table with a list of keys applicable to each category. A key is a compound key, that is, it is a list""" self.cat_key_table = dict([(c,[listify(self[c].get("_category_key.name", [self[c].get("_category.key_id")]))]) for c in self.get_loopable_cats()]) def collect_keys(parent_cat,child_cats): kk = [] for child_cat in child_cats: if child_cat in self.loop_expand_list: kk += collect_keys(child_cat) # add these keys to our list kk += [listify(self[child_cat].get('_category_key.name',[self[child_cat].get('_category.key_id')]))] self.cat_key_table[parent_cat] = self.cat_key_table[parent_cat] + kk return kk for k,v in self.loop_expand_list.items(): collect_keys(k,v) print('Keys for categories' + repr(self.cat_key_table)) @ CIF Dictionaries use the square bracket notation to refer to the definition, as for CifFile objects, but the key is the definition itself, rather than the block name. So we have to create a lookup table. However, template dictionaries may not have a _definition.id, which means we have to revert to their blockname, so we use blockname as a default. We also completely ignore case, which is a bit liberal, as definitions themselves are case-sensitive. We catch duplicate definitions (e.g. as a result of incorrect merging). If a definition is not found, we search any dictionaries that were imported in 'Full' mode. This means that definitions in the dictionary proper override anything in the imported dictionaries, as per definitions. <>= def create_def_block_table(self): """ Create an internal table matching definition to block id """ proto_table = [(super(CifDic,self).__getitem__(a),a) for a in super(CifDic,self).keys()] # now get the actual ids instead of blocks proto_table = list([(a[0].get(self.cat_id_spec,a[0].get(self.def_id_spec,a[1])),a[1]) for a in proto_table]) # remove non-definitions if self.diclang != "DDL1": top_blocks = list([a[0].lower() for a in self.get_roots()]) else: top_blocks = ["on_this_dictionary"] # catch dodgy duplicates uniques = set([a[0] for a in proto_table]) if len(uniques)1] raise CifError('Duplicate definitions in dictionary:' + repr(dodgy)) self.block_id_table = dict([(a[0].lower(),a[1].lower()) for a in proto_table if a[1].lower() not in top_blocks]) def __getitem__(self,key): """Access a datablock by definition id, after the lookup has been created""" try: return super(CifDic,self).__getitem__(self.block_id_table[key.lower()]) except AttributeError: #block_id_table not present yet return super(CifDic,self).__getitem__(key) except KeyError: # key is missing try: # print(Definition for %s not found, reverting to CifFile' % key) return super(CifDic,self).__getitem__(key) except KeyError: # try imports return self.lookup_imports(key) def __setitem__(self,key,value): """Add a new definition block""" super(CifDic,self).__setitem__(key,value) try: self.block_id_table[value['_definition.id']]=key except AttributeError: #does not exist yet pass def NewBlock(self,*args,**kwargs): newname = super(CifDic,self).NewBlock(*args,**kwargs) try: self.block_id_table[self[newname]['_definition.id']]=newname except AttributeError: #no block_id table pass def __delitem__(self,key): """Remove a definition""" try: super(CifDic,self).__delitem__(self.block_id_table[key.lower()]) del self.block_id_table[key.lower()] except (AttributeError,KeyError): #block_id_table not present yet super(CifDic,self).__delitem__(key) return # fix other datastructures # cat_obj table def keys(self): """Return all definitions""" try: return self.block_id_table.keys() except AttributeError: return super(CifDic,self).keys() def has_key(self,key): return key in self def __contains__(self,key): try: return key.lower() in self.block_id_table except AttributeError: return super(CifDic,self).__contains__(key) def items(self): """Return (key,value) pairs""" return list([(a,self[a]) for a in self.keys()]) @ Any Starfile method that uses the square-bracket notation or build-in syntax (e.g. del) to access keys may fail if the set of keys it uses is not that provided by the keys() method above, as the object delegation using super() does not apply. As we have set up our methods above to 'fall through' to the underlying CifFile, the process of renaming may or may not have called our del method to remove the definition, so we check. <>= def unlock(self): """Allow overwriting of all definitions in this collection""" for a in self.keys(): self[a].overwrite=True def lock(self): """Disallow changes in definitions""" for a in self.keys(): self[a].overwrite=False def rename(self,oldname,newname,blockname_as_well=True): """Change a _definition.id from oldname to newname, and if `blockname_as_well` is True, change the underlying blockname too.""" if blockname_as_well: super(CifDic,self).rename(self.block_id_table[oldname.lower()],newname) self.block_id_table[newname.lower()]=newname if oldname.lower() in self.block_id_table: #not removed del self.block_id_table[oldname.lower()] else: self.block_id_table[newname.lower()]=self.block_id_table[oldname.lower()] del self.block_id_table[oldname.lower()] return @ \subsection{Semantic information} <>= <> <> <> @ For convenience we provide ways of interrogating the semantic tree of categories. Note that if we are passed the top-level datablock, the semantic children are the syntactic children. An additional method finds the 'dangling' definitions, which are definitions that have no category definition present - these might be definitions added by this dictionary to categories found in other dictionaries. <>= def get_root_category(self): """Get the single 'Head' category of this dictionary""" root_cats = [r for r in self.keys() if self[r].get('_definition.class','Datum')=='Head'] if len(root_cats)>1 or len(root_cats)==0: raise CifError("Cannot determine a unique Head category, got" % repr(root_cats)) return root_cats[0] def ddlm_immediate_children(self,catname): """Return a list of datanames for the immediate children of catname. These are semantic children (i.e. based on _name.category_id), not structural children as in the case of StarFile.get_immediate_children""" straight_children = [a for a in self.keys() if self[a].get('_name.category_id','').lower() == catname.lower()] return list(straight_children) def ddlm_all_children(self,catname): """Return a list of all children, including the `catname`""" all_children = self.ddlm_immediate_children(catname) cat_children = [a for a in all_children if self[a].get('_definition.scope','Item') == 'Category'] for c in cat_children: all_children.remove(c) all_children += self.ddlm_all_children(c) return all_children + [catname] def is_semantic_child(self,parent,maybe_child): """Return true if `maybe_child` is a child of `parent`""" all_children = self.ddlm_all_children(parent) return maybe_child in all_children def ddlm_danglers(self): """Return a list of definitions that do not have a category defined for them, or are children of an unattached category""" top_block = self.get_root_category() connected = set(self.ddlm_all_children(top_block)) all_keys = set(self.keys()) unconnected = all_keys - connected return list(unconnected) def get_ddlm_parent(self,itemname): """Get the parent category of itemname""" parent = self[itemname].get('_name.category_id','') if parent == '': # use the top block by default raise CifError("%s has no parent" % itemname) return parent @ Some methods for interrogating categories for names. <>= def expand_category_opt(self,name_list): """Return a list of all non-category items in a category or return the name if the name is not a category""" new_list = [] for name in name_list: if self.get(name,{}).get('_definition.scope','Item') == 'Category': new_list += self.expand_category_opt([a for a in self.keys() if \ self[a].get('_name.category_id','').lower() == name.lower()]) else: new_list.append(name) return new_list def get_categories(self): """Return a list of category names""" return list([c for c in self.keys() if self[c].get("_definition.scope")=='Category']) @ This method was added to facilitate running dREL scripts, which treat certain variables as having attributes which all belong to a single category. We return only the extension in keeping with dREL syntax. If [[names_only]] is true, we return only the object part of the dataname. Note that sub categories are excluded. TODO: use cat-obj table for speed. <>= def names_in_cat(self,cat,names_only=False): names = [a for a in self.keys() if self[a].get('_name.category_id','').lower()==cat.lower()] if not names_only: return list([a for a in names if self[a].get('_definition.scope','Item')=='Item']) else: return list([self[a]["_name.object_id"] for a in names]) @ DDLm introduces validity information in the enclosing datablock. It is a loop of scope, attribute values where the scope is one of dictionary (everywhere), category (whole category) and item (just the single definition). Validity can be mandatory, encouraged or not allowed. It only appears in the DDLm attributes dictionary, so this information is blank unless we are dealing with the DDLm dictionary. <>= def ddlm_parse_valid(self): if "_dictionary_valid.application" not in self.master_block: return for scope_pack in self.master_block.GetLoop("_dictionary_valid.application"): scope = getattr(scope_pack,"_dictionary_valid.application") valid_info = getattr(scope_pack,"_dictionary_valid.attributes") if scope[1] == "Mandatory": self.scopes_mandatory[scope[0]] = self.expand_category_opt(valid_info) elif scope[1] == "Prohibited": self.scopes_naughty[scope[0]] = self.expand_category_opt(valid_info) @ These methods were added when developing interactive editing tools, which allow shifting categories around. <>= <> <> @ Changing a category name involves changing the [[_name.category_id]] in all children as well as the category definition itself and datablock names, then updating our internal structures. <>= def change_category_name(self,oldname,newname): self.unlock() """Change the category name from [[oldname]] to [[newname]]""" if oldname not in self: raise KeyError('Cannot rename non-existent category %s to %s' % (oldname,newname)) if newname in self: raise KeyError('Cannot rename %s to %s as %s already exists' % (oldname,newname,oldname)) child_defs = self.ddlm_immediate_children(oldname) self.rename(oldname,newname) #NB no name integrity checks self[newname]['_name.object_id']=newname self[newname]['_definition.id']=newname for child_def in child_defs: self[child_def]['_name.category_id'] = newname if self[child_def].get('_definition.scope','Item')=='Item': newid = self.create_catobj_name(newname,self[child_def]['_name.object_id']) self[child_def]['_definition.id']=newid self.rename(child_def,newid[1:]) #no underscore at the beginning self.lock() def create_catobj_name(self,cat,obj): """Combine category and object in approved fashion to create id""" return ('_'+cat+'.'+obj) def change_category(self,itemname,catname): """Move itemname into catname, return new handle""" defid = self[itemname] if defid['_name.category_id'].lower()==catname.lower(): print('Already in category, no change') return itemname if catname not in self: #don't have it print('No such category %s' % catname) return itemname self.unlock() objid = defid['_name.object_id'] defid['_name.category_id'] = catname newid = itemname # stays the same for categories if defid.get('_definition.scope','Item') == 'Item': newid = self.create_catobj_name(catname,objid) defid['_definition.id']= newid self.rename(itemname,newid) self.set_parent(catname,newid) self.lock() return newid def change_name(self,one_def,newobj): """Change the object_id of one_def to newobj. This is not used for categories, but can be used for dictionaries""" if '_dictionary.title' not in self[one_def]: #a dictionary block newid = self.create_catobj_name(self[one_def]['_name.category_id'],newobj) self.unlock() self.rename(one_def,newid) self[newid]['_definition.id']=newid self[newid]['_name.object_id']=newobj else: self.unlock() newid = newobj self.rename(one_def,newobj) self[newid]['_dictionary.title'] = newid self.lock() return newid # Note that our semantic parent is given by catparent, but our syntactic parent is # always just the root block def add_category(self,catname,catparent=None,is_loop=True,allow_dangler=False): """Add a new category to the dictionary with name [[catname]]. If [[catparent]] is None, the category will be a child of the topmost 'Head' category or else the top data block. If [[is_loop]] is false, a Set category is created. If [[allow_dangler]] is true, the parent category does not have to exist.""" if catname in self: raise CifError('Attempt to add existing category %s' % catname) self.unlock() syntactic_root = self.get_roots()[0][0] if catparent is None: semantic_root = [a for a in self.keys() if self[a].get('_definition.class',None)=='Head'] if len(semantic_root)>0: semantic_root = semantic_root[0] else: semantic_root = syntactic_root else: semantic_root = catparent realname = super(CifDic,self).NewBlock(catname,parent=syntactic_root) self.block_id_table[catname.lower()]=realname self[catname]['_name.object_id'] = catname if not allow_dangler or catparent is None: self[catname]['_name.category_id'] = self[semantic_root]['_name.object_id'] else: self[catname]['_name.category_id'] = catparent self[catname]['_definition.id'] = catname self[catname]['_definition.scope'] = 'Category' if is_loop: self[catname]['_definition.class'] = 'Loop' else: self[catname]['_definition.class'] = 'Set' self[catname]['_description.text'] = 'No definition provided' self.lock() return catname def add_definition(self,itemname,catparent,def_text='PLEASE DEFINE ME',allow_dangler=False): """Add itemname to category [[catparent]]. If itemname contains periods, all text before the final period is ignored. If [[allow_dangler]] is True, no check for a parent category is made.""" self.unlock() if '.' in itemname: objname = itemname.split('.')[-1] else: objname = itemname objname = objname.strip('_') if not allow_dangler and (catparent not in self or self[catparent]['_definition.scope']!='Category'): raise CifError('No category %s in dictionary' % catparent) fullname = '_'+catparent.lower()+'.'+objname print('New name: %s' % fullname) syntactic_root = self.get_roots()[0][0] realname = super(CifDic,self).NewBlock(fullname, fix=False, parent=syntactic_root) #low-level change # update our dictionary structures self.block_id_table[fullname]=realname self[fullname]['_definition.id']=fullname self[fullname]['_name.object_id']=objname self[fullname]['_name.category_id']=catparent self[fullname]['_definition.class']='Datum' self[fullname]['_description.text']=def_text return realname def remove_definition(self,defname): """Remove a definition from the dictionary.""" if defname not in self: return if self[defname].get('_definition.scope')=='Category': children = self.ddlm_immediate_children(defname) [self.remove_definition(a) for a in children] cat_id = self[defname]['_definition.id'].lower() del self[defname] @ The DDLm architecture identifies a data definition by (category,object) which identifies a unique textual dataname appearing in the data file. Because of category joins when nested categories are looped, a single dataname may be referred to by several different category identifiers. The [[get_name_by_cat_obj]] routine will search all loop categories within the given category hierarchy until it finds the appropriate one. If [[give_default]] is True, the default construction '_catid.objid' is returned if nothin is found in the dictionary. This should only be used during testing as the lack of a corresponding definition in the dictionary means that it is unlikely that anything sensible will result. <>= def get_cat_obj(self,name): """Return (cat,obj) tuple. [[name]] must contain only a single period""" cat,obj = name.split('.') return (cat.strip('_'),obj) def get_name_by_cat_obj(self,category,object,give_default=False): """Return the dataname corresponding to the given category and object""" if category[0] == '_': #accidentally left in true_cat = category[1:].lower() else: true_cat = category.lower() try: return self.cat_obj_lookup_table[(true_cat,object.lower())][0] except KeyError: if give_default: return '_'+true_cat+'.'+object raise KeyError('No such category,object in the dictionary: %s %s' % (true_cat,object)) @ Dictionaries have the category-wide information in the category definition area. We do not need to fill all of this in if we are not planning on running dREL. <>= def add_category_info(self,full=True): if self.diclang == "DDLm": <> if full: <> else: self.parent_lookup = {} self.key_equivs = {} @ This method was added for DDLm support. We are passed a category and a value, and must find a packet which has a matching key. We use the keyname as a way of finding the loop. <>= def get_key_pack(self,category,value,data): keyname = self[category][self.unique_spec] onepack = data.GetPackKey(keyname,value) return onepack @ For help in validation we create a lookup table which matches a category to its ultimate parent. This allows us to quickly check whether or not a data item is allowed to be co-looped with other data items. Note that we may have to draw in external dictionaries to do this properly, but to avoid holding the whole lot in memory, we simply stop searching up the parent tree if the parent block is missing. <>= catblocks = [c for c in self.keys() if self[c].get('_definition.scope')=='Category'] looped_cats = [a for a in catblocks if self[a].get('_definition.class','Set') == 'Loop'] self.parent_lookup = {} for one_cat in looped_cats: parent_cat = one_cat parent_def = self[parent_cat] next_up = parent_def['_name.category_id'].lower() while next_up in self and self[next_up].get('_definition.class','Set') == 'Loop': parent_def = self[next_up] parent_cat = next_up next_up = parent_def['_name.category_id'].lower() self.parent_lookup[one_cat] = parent_cat @ The key hierarchy. This is in many ways reinventing the parent-child relationships that are laid out in DDL2 definitions. In order to access a particular packet using multiple datanames as compound keys, we need to be aware of which keys are related to which other keys. Relationships are always made explicit via the '_name.linked_item_id' attribute in DDLm, which always points to the parent. This is always present, even though it may be often be inferred using Loop category parent/child relationships, as compound keys in categories might introduce ambiguity. This datastructure allows us to provide a key, and obtain a list of equivalent keys, being all those above it in the hierarchy, that is, which it can be replaced by. If we are not doing dREL, we can afford to skip this. <>= self.key_equivs = {} for one_cat in looped_cats: #follow them up lower_keys = listify(self[one_cat]['_category_key.name']) start_keys = lower_keys[:] while len(lower_keys)>0: this_cat = self[lower_keys[0]]['_name.category_id'] parent = [a for a in looped_cats if self[this_cat]['_name.category_id'].lower()==a] #print(Processing %s, keys %s, parent %s" % (this_cat,repr(lower_keys),repr(parent))) if len(parent)>1: raise CifError("Category %s has more than one parent: %s" % (one_cat,repr(parent))) if len(parent)==0: break parent = parent[0] parent_keys = listify(self[parent]['_category_key.name']) linked_keys = [self[l]["_name.linked_item_id"] for l in lower_keys] # sanity check if set(parent_keys) != set(linked_keys): raise CifError("Parent keys and linked keys are different! %s/%s" % (parent_keys,linked_keys)) # now add in our information for parent,child in zip(linked_keys,start_keys): self.key_equivs[child] = self.key_equivs.get(child,[])+[parent] lower_keys = linked_keys #preserves order of start keys @ Section{DDLm functionality} DDLm is a far more complex dictionary standard than DDL2. We are able to import definitions in two modes, "Full" and "Contents". "Contents" simply copies the attributes found in the target definition, and is useful as a templating mechanism for commonly-seen attributes. "Full" brings in the entire definition block and all child definitions, and is useful for including entire dictionaries. As a special case, if we import a 'Head' definition into a 'Head' definition, we actually make all non-Head categories of the imported dictionary into child categories of the importing dictionary 'Head' category, and the imported 'Head' category disappears. ``Contents'' and ``Full'' modes are implemented dynamically, that is, when the value of an attribute is requested the dictionary resolves imports. The merging method of the StarFile object is purely syntactic and so does not understand DDLm relationships. We add all blocks as the children of the top-level dictionary block, and then in the case of a new 'Head' block we simply reparent the immediate semantic children of the old 'Head' block. <>= <> <> <> <> <>= def obtain_imports(self,import_mode,heavy=False): """Collate import information""" self._import_dics = [] import_frames = list([(a,self[a]['_import.get']) for a in self.keys() if '_import.get' in self[a]]) print('Import mode %s applied to following frames' % import_mode) print(str([a[0] for a in import_frames])) if import_mode != 'All': for i in range(len(import_frames)): import_frames[i] = (import_frames[i][0],[a for a in import_frames[i][1] if a.get('mode','Contents').lower() == import_mode.lower()]) print('Importing following frames in mode %s' % import_mode) print(str(import_frames)) #resolve all references for parent_block,import_list in import_frames: for import_ref in import_list: file_loc = import_ref["file"] full_uri = self.resolve_path(file_loc) if full_uri not in self.template_cache: dic_as_cif = CifFile(full_uri,grammar=self.grammar, characterset=self.characterset) self.template_cache[full_uri] = CifDic(dic_as_cif,do_imports=import_mode,heavy=heavy,do_dREL=False) #this will recurse internal imports print('Added %s to cached dictionaries' % full_uri) import_from = self.template_cache[full_uri] dupl = import_ref.get('dupl','Exit') miss = import_ref.get('miss','Exit') target_key = import_ref["save"] try: import_target = import_from[target_key] except KeyError: if miss == 'Exit': raise CifError('Import frame %s not found in %s' % (target_key,full_uri)) else: continue # now import appropriately mode = import_ref.get("mode",'Contents').lower() if target_key in self and mode=='full': #so blockname will be duplicated if dupl == 'Exit': raise CifError('Import frame %s already in dictionary' % target_key) elif dupl == 'Ignore': continue if heavy: self.ddlm_import(parent_block,import_from,import_target,target_key,mode) else: self.ddlm_import_light(parent_block,import_from,import_target,target_key,file_loc,mode) @ The original way of doing imports was to completely merge the information from the imported file. This is slightly more efficient if information about import statements is not required. <>= def ddlm_import(self,parent_block,import_from,import_target,target_key,mode='All'): """Import other dictionaries in place""" if mode == 'contents': #merge attributes only self[parent_block].merge(import_target) elif mode =="full": # Do the syntactic merge syntactic_head = self[self.get_parent(parent_block)] #root frame if no nesting from_cat_head = import_target['_name.object_id'] child_frames = import_from.ddlm_all_children(from_cat_head) # Check for Head merging Head if self[parent_block].get('_definition.class','Datum')=='Head' and \ import_target.get('_definition.class','Datum')=='Head': head_to_head = True else: head_to_head = False child_frames.remove(from_cat_head) # As we are in syntax land, we call the CifFile methods child_blocks = list([import_from.block_id_table[a.lower()] for a in child_frames]) child_blocks = super(CifDic,import_from).makebc(child_blocks) # Prune out any datablocks that have identical definitions from_defs = dict([(a,child_blocks[a].get('_definition.id','').lower()) for a in child_blocks.keys()]) double_defs = list([b for b in from_defs.items() if self.has_key(b[1])]) print('Definitions for %s superseded' % repr(double_defs)) for b in double_defs: del child_blocks[b[0]] super(CifDic,self).merge_fast(child_blocks,parent=syntactic_head) # print('Syntactic merge of %s (%d defs) in %s mode, now have %d defs' % (target_key,len(child_frames), mode,len(self))) # Now the semantic merge # First expand our definition <-> blockname tree self.create_def_block_table() merging_cat = self[parent_block]['_name.object_id'] #new parent if head_to_head: child_frames = self.ddlm_immediate_children(from_cat_head) #old children #the new parent is the importing category for all old children for f in child_frames: self[f].overwrite = True self[f]['_name.category_id'] = merging_cat self[f].overwrite = False # remove the old head del self[from_cat_head] print('Semantic merge: %d defs reparented from %s to %s' % (len(child_frames),from_cat_head,merging_cat)) else: #imported category is only child from_frame = import_from[target_key]['_definition.id'] #so we can find it child_frame = [d for d in self.keys() if self[d]['_definition.id']==from_frame][0] self[child_frame]['_name.category_id'] = merging_cat print('Semantic merge: category for %s : now %s' % (from_frame,merging_cat)) # it will never happen again... del self[parent_block]["_import.get"] def resolve_path(self,file_loc): url_comps = urlparse(file_loc) if url_comps[0]: return file_loc #already full URI new_url = urljoin(self.my_uri,file_loc) #print("Transformed %s to %s for import " % (file_loc,new_url)) return new_url @ It is possible to not perform imports at reading time, but simply to register the links and resolve the imports if and when a definition is accessed. <>= def ddlm_import_light(self,parent_block,import_from,import_target,target_key,file_loc,mode='All'): """Register the imported dictionaries but do not alter any definitions. `parent_block` contains the id of the block that is importing. `import_target` is the block that should be imported. `import_from` is the CifFile that contains the definitions.""" if mode == 'contents': #merge attributes only self[parent_block].add_dict_cache(file_loc,import_from) elif mode =="full": # Check for Head merging Head if self[parent_block].get('_definition.class','Datum')=='Head' and \ import_target.get('_definition.class','Datum')=='Head': head_to_head = True else: head_to_head = False # Figure out the actual definition ID head_id = import_target["_definition.id"] # Adjust parent information merging_cat = self[parent_block]['_name.object_id'] from_cat_head = import_target['_name.object_id'] if not head_to_head: # imported category is only child import_target["_name.category_id"]=merging_cat self._import_dics = [(import_from,head_id)]+self._import_dics #prepend @ Lightweight importation simply records the import information without performing the import, and then when keys are accessed it checks through the imported dictionaries. The semantics are such that the last dictionary imported should be the first dictionary checked, as imports overwrite any definitions in preceding imports. <>= def lookup_imports(self,key): """Check the list of imported dictionaries for this definition""" for one_dic,head_def in self._import_dics: from_cat_head = one_dic[head_def]['_name.object_id'] possible_keys = one_dic.ddlm_all_children(from_cat_head) if key in possible_keys: return one_dic[key] raise KeyError("%s not found in import dictionaries" % key) @ Merging a whole dictionary. A dictionary is a collection of categories for the purposes of merging (later we may want to keep some audit information). <>= def get_whole_dict(self,source_dict,on_dupl,on_miss): for source_cat in source_dict.get_categories(): self.get_one_cat(source_dict,source_cat,on_dupl,on_miss) @ Merging a single category. If this category does not exist, we simply add the category block and any members of the category. If it does exist, we use the 'on_dupl' flag to resolve our behaviour, either ignoring, replacing, or dying a horrible death. If the specified block is missing in the external dictionary, we either skip it or die a horrible death. <>= def get_one_cat(self,source_dict,source_cat,on_dupl,on_miss): ext_cat = source_dict.get(source_cat,"") this_cat = self.get(source_cat,"") print("Adding category %s" % source_cat) if not ext_cat: if on_miss == "Ignore": pass else: raise CifError("Missing category %s" % source_cat) else: all_ext_defns = source_dict.keys() cat_list = filter(lambda a:source_dict[a].get("_name.category_id","").lower()==source_cat.lower(), all_ext_defns) print("Items: %s" % repr(cat_list)) if this_cat: # The category block itself is duplicated if on_dupl=="Ignore": pass elif on_dupl == "Exit": raise CifError("Duplicate category %s" % source_cat) else: self[source_cat] = ext_cat else: self[source_cat] = ext_cat # now do all member definitions for cat_defn in cat_list: self.add_one_defn(source_dict,cat_defn,on_dupl) def add_one_defn(self,source_dict,cat_defn,on_dupl): if cat_defn in self: if on_dupl == "Ignore": pass elif on_dupl == "Exit": raise CifError("Duplicate definition %s" % cat_defn) else: self[cat_defn] = source_dict[cat_defn] else: self[cat_defn] = source_dict[cat_defn] print(" "+cat_defn) @ This actually follows the children of the category down. We get a list of child categories and add them one by one recursively. <>= def get_one_cat_with_children(self,source_dict,source_cat,on_dupl,on_miss): self.get_one_cat(source_dict,source_cat,on_dupl,on_miss) child_cats = [a for a in source_dict.get_categories() if source_dict[a]["_category.parent_id"]==source_dict[source_cat]["_definition.id"]] for child_cat in child_cats: self.get_one_cat(source_dict,child_cat,on_dupl,on_miss) @ Importing into definitions. We are adjusting only the attributes of a single definition. <>= def import_attributes(self,mykey,source_dict,source_def,on_dupl,on_miss): # process missing if source_def not in source_dict: if on_miss == 'Exit': raise CifError('Missing definition for import %s' % source_def) else: return #nothing else to do # now do the import print('Adding attributes from %s to %s' % (source_def,mykey)) self[mykey].merge(source_dict[source_def],mode='replace',match_att= \ ['_definition.id','_name.category_id','_name.object_id']) def import_loop(self,mykey,source_dict,source_def,loop_name,on_miss): # process imssing if source_def not in source_dict: if on_miss == 'Exit': raise CifError('Missing definition for import %s' % source_def) else: return #nothing else to do print('Adding %s attributes from %s to %s' % (loop_name,source_def,mykey)) state_loop = source_dict[source_def].GetLoop(loop_name) self[mykey].insert_loop(state_loop) @ \section{Validation} A DDL provides lots of information that can be used to check a datafile or dictionary for consistency. Currently, the DDL-appropriate routines are installed at initialisation time. <>= <> <> <> <> <> <> <> @ Each dictionary has a set of validation functions associated with it based on the information contained in the DDL. The following function is called on initialisation. <>= def install_validation_functions(self): """Install the DDL-appropriate validation checks""" if self.diclang != 'DDLm': # functions which check conformance self.item_validation_funs = [ self.validate_item_type, self.validate_item_esd, self.validate_item_enum, self.validate_enum_range, self.validate_looping ] # functions checking loop values self.loop_validation_funs = [ self.validate_loop_membership, self.validate_loop_key, self.validate_loop_references ] # where we need to look at other values self.global_validation_funs = [ self.validate_exclusion, self.validate_parent, self.validate_child, self.validate_dependents, self.validate_uniqueness ] # where only a full block will do self.block_validation_funs = [ self.validate_mandatory_category ] # removal is quicker with special checks self.global_remove_validation_funs = [ self.validate_remove_parent_child ] elif self.diclang == 'DDLm': self.item_validation_funs = [ self.validate_item_enum, self.validate_item_esd_ddlm, ] self.loop_validation_funs = [ self.validate_looping_ddlm, self.validate_loop_key_ddlm, self.validate_loop_membership ] self.global_validation_funs = [] self.block_validation_funs = [ self.check_mandatory_items, self.check_prohibited_items ] self.global_remove_validation_funs = [] self.optimize = False # default value self.done_parents = [] self.done_children = [] self.done_keys = [] @ Some things are independent of where an item occurs in the file; we check those things here. All functions are expected to return a dictionary with at least one key: "result", as well as optional keys depending on the type of error. <>= <> <> <> <> <> <> @ Validate the type of an item We use the expressions for type that we have available to check that the type of the item passed to us matches up. We may have a list of items, so be aware of that. We define a tiny matching function so that we do not have to do a double match to catch the non-matching case, which returns None and thus an attribute error if we immediately try to get a group. Note also that none of the extant dictionaries use the 'none' or 'seq' values for type. The seq value in particular would complicate matters. <>= def validate_item_type(self,item_name,item_value): def mymatch(m,a): res = m.match(a) if res != None: return res.group() else: return "" target_type = self[item_name].get(self.type_spec) if target_type == None: # e.g. a category definition return {"result":True} # not restricted in any way matchexpr = self.typedic[target_type] item_values = listify(item_value) #for item in item_values: #print("Type match " + item_name + " " + item + ":",) #skip dots and question marks check_all = [a for a in item_values if a !="." and a != "?"] check_all = [a for a in check_all if mymatch(matchexpr,a) != a] if len(check_all)>0: return {"result":False,"bad_values":check_all} else: return {"result":True} @ DDLm types are far more nuanced, and we are not provided with prepacked regular expressions in order to check them. We have identified the following checks: that the type is in the correct container; that the contents are as described in _type.contents; that 'State' purpose datanames have a list of enumerated states; that 'Link' purpose datanames have '_name.linked_item_id' in the same definition; that 'SU' purpose datanames also has the above. <>= def decide(self,result_list): """Construct the return list""" if len(result_list)==0: return {"result":True} else: return {"result":False,"bad_values":result_list} def validate_item_container(self, item_name,item_value): container_type = self[item_name]['_type.container'] item_values = listify(item_value) if container_type == 'Single': okcheck = [a for a in item_values if not isinstance(a,(int,float,long,unicode))] return decide(okcheck) if container_type in ('Multiple','List'): okcheck = [a for a in item_values if not isinstance(a,StarList)] return decide(okcheck) if container_type == 'Array': #A list with numerical values okcheck = [a for a in item_values if not isinstance(a,StarList)] first_check = decide(okcheck) if not first_check['result']: return first_check #num_check = [a for a in item_values if len([b for b in a if not isinstance @ Esds. Numbers are sometimes not allowed to have esds appended. The default is that esds are not OK, and we should also skip anything that has character type, as that is automatically not a candidate for esds. Note that we make use of the primitive type here; there are some cases where a string type looks like an esd, so unless we know we have a number we ignore these cases. DDLm requires an esd if _type.purpose is Measurand, and should not have an esd if _type.purpose is Number. <>= def validate_item_esd(self,item_name,item_value): if self[item_name].get(self.primitive_type) != 'numb': return {"result":None} can_esd = self[item_name].get(self.esd_spec,"none") == "esd" if can_esd: return {"result":True} #must be OK! item_values = listify(item_value) check_all = list([a for a in item_values if get_number_with_esd(a)[1] != None]) if len(check_all)>0: return {"result":False,"bad_values":check_all} return {"result":True} def validate_item_esd_ddlm(self,item_name,item_value): if self[item_name].get('self.primitive_type') not in \ ['Count','Index','Integer','Real','Imag','Complex','Binary','Hexadecimal','Octal']: return {"result":None} can_esd = True if self[item_name].get('_type.purpose') != 'Measurand': can_esd = False item_values = listify(item_value) check_all = [get_number_with_esd(a)[1] for a in item_values] check_all = [v for v in check_all if (can_esd and v == None) or \ (not can_esd and v != None)] if len(check_all)>0: return {"result":False,"bad_values":check_all} return {"result":True} @ Enumeration ranges. Our dictionary has been prepared as for a DDL2 dictionary, where loops are used to specify closed or open ranges: if an entry exists where maximum and minimum values are equal, this means that this value is included in the range; otherwise, ranges are open. Our value is already numerical. <>= def validate_enum_range(self,item_name,item_value): if "_item_range.minimum" not in self[item_name] and \ "_item_range.maximum" not in self[item_name]: return {"result":None} minvals = self[item_name].get("_item_range.minimum",default = ["."]) maxvals = self[item_name].get("_item_range.maximum",default = ["."]) def makefloat(a): if a == ".": return a else: return float(a) maxvals = map(makefloat, maxvals) minvals = map(makefloat, minvals) rangelist = list(zip(minvals,maxvals)) item_values = listify(item_value) def map_check(rangelist,item_value): if item_value == "?" or item_value == ".": return True iv,esd = get_number_with_esd(item_value) if iv==None: return None #shouldn't happen as is numb type for lower,upper in rangelist: #check the minima if lower == ".": lower = iv - 1 if upper == ".": upper = iv + 1 if iv > lower and iv < upper: return True if upper == lower and iv == upper: return True # debug # print("Value %s fails range check %d < x < %d" % (item_value,lower,upper)) return False check_all = [a for a in item_values if map_check(rangelist,a) != True] if len(check_all)>0: return {"result":False,"bad_values":check_all} else: return {"result":True} @ Note that we must make a copy of the enum list, otherwise when we add in our ? and . they will modify the Cif in place, very sneakily, and next time we have a loop length check, e.g. in writing out, we will probably have a mismatch. <>= def validate_item_enum(self,item_name,item_value): try: enum_list = self[item_name][self.enum_spec][:] except KeyError: return {"result":None} enum_list.append(".") #default value enum_list.append("?") #unknown item_values = listify(item_value) #print("Enum check: {!r} in {!r}".format(item_values, enum_list)) check_all = [a for a in item_values if a not in enum_list] if len(check_all)>0: return {"result":False,"bad_values":check_all} else: return {"result":True} @ Check that something can be looped. For DDL1 we have yes, no and both, For DDL2 there is no explicit restriction on looping beyond membership in a category. Note that the DDL1 language specifies a default value of 'no' for this item, so when not explicitly allowed by the dictionary, listing is prohibited. In DDLm, only members of 'Loop' categories allow looping. As we transition the whole setup to DDLm-type data structures, the two calls below will merge and move to the looping checks rather than the single item checks. <>= def validate_looping(self,item_name,item_value): try: must_loop = self[item_name][self.must_loop_spec] except KeyError: return {"result":None} if must_loop == 'yes' and isinstance(item_value,(unicode,str)): # not looped return {"result":False} #this could be triggered if must_loop == 'no' and not isinstance(item_value,(unicode,str)): return {"result":False} return {"result":True} def validate_looping_ddlm(self,loop_names): """Check that all names are loopable""" truly_loopy = self.get_final_cats(loop_names) if len(truly_loopy)>= <> <> <> <> <> @ Loop membership. The most common constraints on a loop are that all items are from the same category, and that loops of a certain category must contain a certain key to be valid. The latter test should be performed after the former test. DDLm allows nested loop categories, so an item from a child category can appear in a parent category loop if both are from 'Loop' categories. <>= def validate_loop_membership(self,loop_names): final_cat = self.get_final_cats(loop_names) bad_items = [a for a in final_cat if a != final_cat[0]] if len(bad_items)>0: return {"result":False,"bad_items":bad_items} else: return {"result":True} def get_final_cats(self,loop_names): """Return a list of the uppermost parent categories for the loop_names. Names that are not from loopable categories are ignored.""" try: categories = [self[a][self.cat_spec].lower() for a in loop_names] except KeyError: #category_id is mandatory raise ValidCifError( "%s missing from dictionary %s for item in loop containing %s" % (self.cat_spec,self.dicname,loop_names[0])) truly_looped = [a for a in categories if a in self.parent_lookup.keys()] return [self.parent_lookup[a] for a in truly_looped] @ The items specified by [[_list_mandatory]] (DDL1) must be present in a loop containing items of a given category (and it follows that only one loop in a given data block is available for any category containing such an item). This has been explicitly described as a key in DDL2. In DDLm, any key from a parent looped category is acceptable as well as the key of the given category itself. <>= def validate_loop_key(self,loop_names): category = self[loop_names[0]][self.cat_spec] # find any unique values which must be present key_spec = self[category].get(self.key_spec,[]) for names_to_check in key_spec: if isinstance(names_to_check,unicode): #only one names_to_check = [names_to_check] for loop_key in names_to_check: if loop_key not in loop_names: #is this one of those dang implicit items? if self[loop_key].get(self.must_exist_spec,None) == "implicit": continue #it is virtually there... alternates = self.get_alternates(loop_key) if alternates == []: return {"result":False,"bad_items":loop_key} for alt_names in alternates: alt = [a for a in alt_names if a in loop_names] if len(alt) == 0: return {"result":False,"bad_items":loop_key} # no alternates return {"result":True} @ Validating keys in DDLm. We move everything to the uppermost parent category, and then lookup what keys can be used. If any of these are present, we are happy. This might miss some subtleties in mixed or unmixed loops? <>= def validate_loop_key_ddlm(self,loop_names): """Make sure at least one of the necessary keys are available""" final_cats = self.get_final_cats(loop_names) if len(final_cats)>0: poss_keys = self.cat_key_table[final_cats[0]][0] # found_keys = [a for a in poss_keys if a in loop_names] if len(found_keys)>0: return {"result":True} else: return {"result":False,"bad_items":poss_keys} else: return {"result":True} @ The [[_list_reference]] value specifies data names which must co-occur with the defined data name. We check that this is indeed the case for all items in the loop. We trace through alternate values as well. In DDL1 dictionaries, a name terminating with an underscore indicates that any(?) corresponding name is suitable. <>= def validate_loop_references(self,loop_names): must_haves = [self[a].get(self.list_ref_spec,None) for a in loop_names] must_haves = [a for a in must_haves if a != None] # build a flat list. For efficiency we don't remove duplicates,as # we expect no more than the order of 10 or 20 looped names. def flat_func(a,b): if isinstance(b,unicode): a.append(b.lower()) #single name else: a.extend([a.lower() for a in b]) #list of names return a flat_mh = [] [flat_func(flat_mh,a) for a in must_haves] group_mh = list(filter(lambda a:a[-1]=="_",flat_mh)) single_mh = list(filter(lambda a:a[-1]!="_",flat_mh)) res = [a for a in single_mh if a not in loop_names] def check_gr(s_item, name_list): nl = map(lambda a:a[:len(s_item)],name_list) if s_item in nl: return True return False res_g = [a for a in group_mh if check_gr(a,loop_names)] if len(res) == 0 and len(res_g) == 0: return {"result":True} # construct alternate list alternates = [(a,self.get_alternates(a)) for a in res] real_alternates = [a for a in alternates if len(a[1]) != 0] # next line purely for error reporting missing_alts = [a[0] for a in alternates if len(a[1]) == 0] if len(real_alternates) != len(res): return {"result":False,"bad_items":set(missing_alts)} #short cut; at least one #doesn't have an altern #loop over alternates for orig_name,alt_names in alternates: alt = [a for a in alt_names if a in loop_names] if len(alt) == 0: return {"result":False,"bad_items":orig_name}# no alternates return {"result":True} #found alternates @ A utility function to return a list of alternate names given a main name. In DDL2 we have to deal with aliases. Each aliased item appears in our normalised dictionary independently, so there is no need to resolve aliases when looking up a data name. However, the original definition using DDL2-type names is simply copied to this aliased name during normalisation, so all references to other item names (e.g. _item_dependent) have to be resolved using the present function. These aliases are returned in any case, so if we had a data file which mixed DDL1 and DDL2 style names, it may turn out to be valid, and what's more, we wouldn't necessarily detect an error if a data name and its alias were present - need to ponder this. The exclusive_only option will only return items which must not co-exist with the item name in the same datablock. This includes aliases, and allows us to do a check that items and their aliases are not present at the same time in a data file. <>= def get_alternates(self,main_name,exclusive_only=False): alternates = self[main_name].get(self.related_func,None) alt_names = [] if alternates != None: alt_names = self[main_name].get(self.related_item,None) if isinstance(alt_names,unicode): alt_names = [alt_names] alternates = [alternates] together = zip(alt_names,alternates) if exclusive_only: alt_names = [a for a in together if a[1]=="alternate_exclusive" \ or a[1]=="replace"] else: alt_names = [a for a in together if a[1]=="alternate" or a[1]=="replace"] alt_names = list([a[0] for a in alt_names]) # now do the alias thing alias_names = listify(self[main_name].get("_item_aliases.alias_name",[])) alt_names.extend(alias_names) # print("Alternates for {}: {!r}".format(main_name, alt_names)) return alt_names @ Some checks require access to the entire data block. These functions take both a provisional dictionary and a global dictionary; the provisional dictionary includes items which will go into the dictionary together with the current item, and the global dictionary includes items which apply to all data blocks (this is for validation of DDL1/2 dictionaries). <>= <> <> <> <> @ DDL2 dictionaries introduce the "alternate exclusive" category for related items. We also unilaterally include items listed in aliases as acting in this way. <>= def validate_exclusion(self,item_name,item_value,whole_block,provisional_items={},globals={}): alternates = [a.lower() for a in self.get_alternates(item_name,exclusive_only=True)] item_name_list = [a.lower() for a in whole_block.keys()] item_name_list.extend([a.lower() for a in provisional_items.keys()]) bad = [a for a in alternates if a in item_name_list] if len(bad)>0: print("Bad: %s, alternates %s" % (repr(bad),repr(alternates))) return {"result":False,"bad_items":bad} else: return {"result":True} @ When validating parent/child relations, we check the parent link to the children, and separately check that parents exist for any children present. Switching on optimisation will remove the redundancy in this procedure, but only if no changes are made to the relevant data items between the two checks. It appears that DDL2 dictionaries allow parents to be absent if children take only unspecified values (i.e. dot or question mark). We catch this case. The provisional items dictionary includes items that are going to be included with the present item (in a single loop structure) so the philosophy of inclusion must be all or nothing. When validating DDL2 dictionaries themselves, we are allowed access to other definition blocks in order to resolve parent-child pointers. We will be able to find these save frames inside the globals dictionary (they will in this case be collected inside a CifBlock object). When removing, we look at the item to make sure that no child items require it to be present. <>= # validate that parent exists and contains matching values def validate_parent(self,item_name,item_value,whole_block,provisional_items={},globals={}): parent_item = self[item_name].get(self.parent_spec) if not parent_item: return {"result":None} #no parent specified if isinstance(parent_item,list): parent_item = parent_item[0] if self.optimize: if parent_item in self.done_parents: return {"result":None} else: self.done_parents.append(parent_item) print("Done parents %s" % repr(self.done_parents)) # initialise parent/child values if isinstance(item_value,unicode): child_values = [item_value] else: child_values = item_value[:] #copy for safety # track down the parent # print("Looking for {} parent item {} in {!r}".format(item_name, parent_item, whole_block)) # if globals contains the parent values, we are doing a DDL2 dictionary, and so # we have collected all parent values into the global block - so no need to search # for them elsewhere. # print("Looking for {!r}".format(parent_item)) parent_values = globals.get(parent_item) if not parent_values: parent_values = provisional_items.get(parent_item,whole_block.get(parent_item)) if not parent_values: # go for alternates namespace = whole_block.keys() namespace.extend(provisional_items.keys()) namespace.extend(globals.keys()) alt_names = filter_present(self.get_alternates(parent_item),namespace) if len(alt_names) == 0: if len([a for a in child_values if a != "." and a != "?"])>0: return {"result":False,"parent":parent_item}#no parent available -> error else: return {"result":None} #maybe True is more appropriate?? parent_item = alt_names[0] #should never be more than one?? parent_values = provisional_items.get(parent_item,whole_block.get(parent_item)) if not parent_values: # check global block parent_values = globals.get(parent_item) if isinstance(parent_values,unicode): parent_values = [parent_values] #print("Checking parent %s against %s, values %r/%r" % (parent_item, # item_name, parent_values, child_values)) missing = self.check_parent_child(parent_values,child_values) if len(missing) > 0: return {"result":False,"bad_values":missing,"parent":parent_item} return {"result":True} def validate_child(self,item_name,item_value,whole_block,provisional_items={},globals={}): try: child_items = self[item_name][self.child_spec][:] #copy except KeyError: return {"result":None} #not relevant # special case for dictionaries -> we check parents of children only if item_name in globals: #dictionary so skip return {"result":None} if isinstance(child_items,unicode): # only one child child_items = [child_items] if isinstance(item_value,unicode): # single value parent_values = [item_value] else: parent_values = item_value[:] # expand child list with list of alternates for child_item in child_items[:]: child_items.extend(self.get_alternates(child_item)) # now loop over the children for child_item in child_items: if self.optimize: if child_item in self.done_children: return {"result":None} else: self.done_children.append(child_item) print("Done children %s" % repr(self.done_children)) if child_item in provisional_items: child_values = provisional_items[child_item][:] elif child_item in whole_block: child_values = whole_block[child_item][:] else: continue if isinstance(child_values,unicode): child_values = [child_values] # print("Checking child %s against %s, values %r/%r" % (child_item, # item_name, child_values, parent_values)) missing = self.check_parent_child(parent_values,child_values) if len(missing)>0: return {"result":False,"bad_values":missing,"child":child_item} return {"result":True} #could mean that no child items present #a generic checker: all child vals should appear in parent_vals def check_parent_child(self,parent_vals,child_vals): # shield ourselves from dots and question marks pv = parent_vals[:] pv.extend([".","?"]) res = [a for a in child_vals if a not in pv] #print("Missing: %s" % res) return res def validate_remove_parent_child(self,item_name,whole_block): try: child_items = self[item_name][self.child_spec] except KeyError: return {"result":None} if isinstance(child_items,unicode): # only one child child_items = [child_items] for child_item in child_items: if child_item in whole_block: return {"result":False,"child":child_item} return {"result":True} @ The DDL2 [[_item_dependent]] attribute at first glance appears to be the same as [[_list_reference]], however the dependent item does not have to appear in a loop at all, and neither does the other item name. Perhaps this behaviour was intended to be implied by having looped [[_names]] in DDL1 dictionaries, but we can't be sure and so don't implement this yet. <>= def validate_dependents(self,item_name,item_value,whole_block,prov={},globals={}): try: dep_items = self[item_name][self.dep_spec][:] except KeyError: return {"result":None} #not relevant if isinstance(dep_items,unicode): dep_items = [dep_items] actual_names = whole_block.keys() actual_names.extend(prov.keys()) actual_names.extend(globals.keys()) missing = [a for a in dep_items if a not in actual_names] if len(missing) > 0: alternates = map(lambda a:[self.get_alternates(a),a],missing) # compact way to get a list of alternative items which are # present have_check = [(filter_present(b[0],actual_names), b[1]) for b in alternates] have_check = list([a for a in have_check if len(a[0])==0]) if len(have_check) > 0: have_check = [a[1] for a in have_check] return {"result":False,"bad_items":have_check} return {"result":True} @ The [[_list_uniqueness]] attribute permits specification of a single or multiple items which must have a unique combined value. Currently it is only used in the powder dictionary to indicate that peaks must have a unique index and in the core dictionary to indicate the a publication section name with its label must be unique; however it would appear to implicitly apply to any index-type value in any dictionary. This is used precisely once in the cif_core dictionary in a non-intuitive manner, but we code for this here. The value of the [[_list_uniqueness]] attribute can actually refer to another data name, which together with the defined name must be unique. DDL2 dictionaries do away with separate [[_list_mandatory]] and [[_list_uniqueness]] attributes, instead using a [[_category_key]]. If multiple keys are specified, they must be unique in combination, in accordance with standard relational database behaviour. <>= def validate_uniqueness(self,item_name,item_value,whole_block,provisional_items={}, globals={}): category = self[item_name].get(self.cat_spec) if category == None: print("No category found for %s" % item_name) return {"result":None} # print("Category {!r} for item {}".format(category, item_name)) # we make a copy in the following as we will be removing stuff later! unique_i = self[category].get("_category_key.name",[])[:] if isinstance(unique_i,unicode): unique_i = [unique_i] if item_name not in unique_i: #no need to verify return {"result":None} if isinstance(item_value,unicode): #not looped return {"result":None} # print("Checking %s -> %s -> %s ->Unique: %r" % (item_name,category,catentry, unique_i)) # check that we can't optimize by not doing this check if self.optimize: if unique_i in self.done_keys: return {"result":None} else: self.done_keys.append(unique_i) val_list = [] # get the matching data from any other data items unique_i.remove(item_name) other_data = [] if len(unique_i) > 0: # i.e. do have others to think about for other_name in unique_i: # we look for the value first in the provisional dict, then the main block # the logic being that anything in the provisional dict overrides the # main block if other_name in provisional_items: other_data.append(provisional_items[other_name]) elif other_name in whole_block: other_data.append(whole_block[other_name]) elif self[other_name].get(self.must_exist_spec)=="implicit": other_data.append([item_name]*len(item_value)) #placeholder else: return {"result":False,"bad_items":other_name}#missing data name # ok, so we go through all of our values # this works by comparing lists of strings to one other, and # so could be fooled if you think that '1.' and '1' are # identical for i in range(len(item_value)): #print("Value no. %d" % i, end=" ") this_entry = item_value[i] for j in range(len(other_data)): this_entry = " ".join([this_entry,other_data[j][i]]) #print("Looking for {!r} in {!r}: ".format(this_entry, val_list)) if this_entry in val_list: return {"result":False,"bad_values":this_entry} val_list.append(this_entry) return {"result":True} <>= <> <> <> @ DDL2 introduces a new idea, that of a mandatory category, items of which must be present. We check only this particular fact, and leave the checks for mandatory items within the category, keys etc. to the relevant routines. This would appear to be applicable to dictionaries only. Also, although the natural meaning for a DDL2 dictionary would be that items from these categories must appear in every definition block, this is not what happens in practice, as category definitions do not have anything from the (mandatory) _item_description category. We therefore adopt the supremely useless meaning that mandatory categories in a dictionary context mean only that somewhere, maybe in only one save frame, an item from this category exists. This interpretation is forced by using the "fake_mand" argument, which then assumes that the alternative routine will be used to set the error information on a dictionary-wide basis. <>= def validate_mandatory_category(self,whole_block): mand_cats = [self[a]['_category.id'] for a in self.keys() if self[a].get("_category.mandatory_code","no")=="yes"] if len(mand_cats) == 0: return {"result":True} # print("Mandatory categories - {!r}".format(mand_cats) # find which categories each of our datanames belongs to all_cats = [self[a].get(self.cat_spec) for a in whole_block.keys()] missing = set(mand_cats) - set(all_cats) if len(missing) > 0: return {"result":False,"bad_items":repr(missing)} return {"result":True} @ Processing DDLm mandatory categories/items DDLm manages mandatory items by providing a table in the DDLm dictionary which classifies datanames into mandatory/recommended/prohibited for dictionary, category or item scopes. Note that the following check might fail for categories and dictionaries if '_definition.scope' or '_dictionary.title' is missing. <>= def check_mandatory_items(self,whole_block,default_scope='Item'): """Return an error if any mandatory items are missing""" if len(self.scopes_mandatory)== 0: return {"result":True} if default_scope == 'Datablock': return {"result":True} #is a data file scope = whole_block.get('_definition.scope',default_scope) if '_dictionary.title' in whole_block: scope = 'Dictionary' missing = list([a for a in self.scopes_mandatory[scope] if a not in whole_block]) if len(missing)==0: return {"result":True} else: return {"result":False,"bad_items":missing} <>= def check_prohibited_items(self,whole_block,default_scope='Item'): """Return an error if any prohibited items are present""" if len(self.scopes_naughty)== 0: return {"result":True} if default_scope == 'Datablock': return {"result":True} #is a data file scope = whole_block.get('_definition.scope',default_scope) if '_dictionary.title' in whole_block: scope = 'Dictionary' present = list([a for a in self.scopes_naughty[scope] if a in whole_block]) if len(present)==0: return {"result":True} else: return {"result":False,"bad_items":present} @ These validation checks are intended to be called externally. They return a dictionary keyed by item name with value being a list of the results of the check functions. The individual functions return a dictionary which contains at least the key "result", and in case of error relevant keys relating to the error. <>= def run_item_validation(self,item_name,item_value): return {item_name:list([(f.__name__,f(item_name,item_value)) for f in self.item_validation_funs])} def run_loop_validation(self,loop_names): return {loop_names[0]:list([(f.__name__,f(loop_names)) for f in self.loop_validation_funs])} def run_global_validation(self,item_name,item_value,data_block,provisional_items={},globals={}): results = list([(f.__name__,f(item_name,item_value,data_block,provisional_items,globals)) for f in self.global_validation_funs]) return {item_name:results} def run_block_validation(self,whole_block,block_scope='Item'): results = list([(f.__name__,f(whole_block)) for f in self.block_validation_funs]) # fix up the return values return {"whole_block":results} @ Optimization: the dictionary validation routines normally retain no history of what has been checked, as they are executed on a per-item basis. This leads to duplication of the uniqueness check, when there is more than one key, and duplication of the parent-child check, once for the parent and once for the child. By switching on optimisation, a record is kept and these checks will not be repeated. This is safe only if none of the relevant items is altered while optimisation is on, and optimisation should be switched off as soon as all the checks are finished. <>= def optimize_on(self): self.optimize = True self.done_keys = [] self.done_children = [] self.done_parents = [] def optimize_off(self): self.optimize = False self.done_keys = [] self.done_children = [] self.done_parents = [] @ Preparing our type expressions In DDL2 dictionaries our type expressions are given in the main block as POSIX regexps, so we can pass them on to the re package. For DDL1 dictionaries we could get them from the DDL1 language definition, but for now we just hard code them. Essentially only the number definition is important, as the syntax check during reading/writing will catch any char violations. Note that the python re engine is not POSIX compliant in that it will not return the longest leftmost match, but rather the first leftmost match. John Bollinger suggested an obvious fix: we append a [[$]] to force a full match. In other regexp editing, the [[\{]] sequence inside the character sets of some of the regexps is actually interpreted as an escaped bracket, so the backslash vanishes. We add it back in by doing a very hackish and ugly substitution which substitues these two characters anywhere that they occur inside square brackets. A final change is to insert a [[\r]] wherever we find a [[\n]] - it seems that this has been left out. After these changes, and appending on default expressions as well, we can now work with DDL2 expressions directly. We keep the primitive code for the single reason that we need to know when we are dealing with a number that has an esd appended, and this is flagged by the primitive code being of type 'numb'. <>= def add_type_info(self): if "_item_type_list.construct" in self.master_block: types = self.master_block["_item_type_list.code"] prim_types = self.master_block["_item_type_list.primitive_code"] constructs = list([a + "$" for a in self.master_block["_item_type_list.construct"]]) # add in \r wherever we see \n, and change \{ to \\{ def regex_fiddle(mm_regex): brack_match = r"((.*\[.+)(\\{)(.*\].*))" ret_match = r"((.*\[.+)(\\n)(.*\].*))" fixed_regexp = mm_regex[:] #copy # fix the brackets bm = re.match(brack_match,mm_regex) if bm != None: fixed_regexp = bm.expand(r"\2\\\\{\4") # fix missing \r rm = re.match(ret_match,fixed_regexp) if rm != None: fixed_regexp = rm.expand(r"\2\3\\r\4") #print("Regexp %s becomes %s" % (mm_regex,fixed_regexp)) return fixed_regexp constructs = map(regex_fiddle,constructs) for typecode,construct in zip(types,constructs): self.typedic[typecode] = re.compile(construct,re.MULTILINE|re.DOTALL) # now make a primitive <-> type construct mapping for typecode,primtype in zip(types,prim_types): self.primdic[typecode] = primtype @ \section{Linkage to dREL} The drel_ast_yacc package will generate an Abstract Syntax Tree, which we then convert to a Python function using [[py_from_ast.make_function]]. We use it during initialisation to transform all methods to python expressions, and then the [[derive_item]] method will use this to try to derive the expression. Note that newline is the only recognised statement separator in dREL, so we make sure all lines are separated in this way. We also allow multiple 'Evaluation' methods, which is an enhancement of the current standard. The [[make_function]] function requires dictionary information to be supplied regarding looped categories and keys. If we were really serious about dictionary-driven software, the attribute lookups that follow would not use get(), but square brackets and allow default values to be returned. However, that would require assigning a dictionary to the dictionary and consequent automated searches which I cannot be bothered to do at this stage. Just be aware that the default value in the get() statement is the _enumeration.default specified in ddl.dic. <>= <> <> <> <> <> <> <> <> <> @ Full initialisation. This can take some time so we optionally skip it, but can call this function separately at a later stage if needed. <>= def initialise_drel(self): """Parse drel functions and prepare data structures in dictionary""" self.ddlm_parse_valid() #extract validity information from data block self.transform_drel() #parse the drel functions self.add_drel_funcs() #put the drel functions into the namespace <>= def transform_drel(self): from .drel import drel_ast_yacc from .drel import py_from_ast import traceback parser = drel_ast_yacc.parser lexer = drel_ast_yacc.lexer my_namespace = self.keys() my_namespace = dict(zip(my_namespace,my_namespace)) # we provide a table of loopable categories {cat_name:((key1,key2..),[item_name,...]),...}) loopable_cats = self.get_loopable_cats() loop_keys = [listify(self[a]["_category_key.name"]) for a in loopable_cats] loop_keys = [[self[a]['_name.object_id'] for a in b] for b in loop_keys] cat_names = [self.names_in_cat(a,names_only=True) for a in loopable_cats] loop_info = dict(zip(loopable_cats,zip(loop_keys,cat_names))) # parser.listable_items = [a for a in self.keys() if "*" in self[a].get("_type.dimension","")] derivable_list = [a for a in self.keys() if "_method.expression" in self[a] \ and self[a].get("_name.category_id","")!= "function"] for derivable in derivable_list: target_id = derivable # reset the list of visible names for parser special_ids = [dict(zip(self.keys(),self.keys()))] print("Target id: %s" % derivable) drel_exprs = self[derivable]["_method.expression"] drel_purposes = self[derivable]["_method.purpose"] all_methods = [] if not isinstance(drel_exprs,list): drel_exprs = [drel_exprs] drel_purposes = [drel_purposes] for drel_purpose,drel_expr in zip(drel_purposes,drel_exprs): if drel_purpose != 'Evaluation': continue drel_expr = "\n".join(drel_expr.splitlines()) # print("Transforming %s" % drel_expr) # List categories are treated differently... try: meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) except: print('Syntax error in method for %s; leaving as is' % derivable) a,b = sys.exc_info()[:2] print((repr(a),repr(b))) print(traceback.print_tb(sys.exc_info()[-1],None,sys.stdout)) # reset the lexer lexer.begin('INITIAL') continue # Construct the python method cat_meth = False if self[derivable].get('_definition.scope','Item') == 'Category': cat_meth = True pyth_meth = py_from_ast.make_python_function(meth_ast,"pyfunc",target_id, loopable=loop_info, cif_dic = self,cat_meth=cat_meth) all_methods.append(pyth_meth) if len(all_methods)>0: save_overwrite = self[derivable].overwrite self[derivable].overwrite = True self[derivable]["_method.py_expression"] = all_methods self[derivable].overwrite = save_overwrite #print("Final result:\n " + repr(self[derivable]["_method.py_expression"])) @ Drel functions are all stored in category 'functions' in our final dictionary. We want to convert them to executable python code and store them in an appropriate namespace which we can then pass to our individual item methods. As dREL accepts only linefeed as a terminator, we convert the input text as required. <>= def add_drel_funcs(self): from .drel import drel_ast_yacc from .drel import py_from_ast funclist = [a for a in self.keys() if self[a].get("_name.category_id","")=='function'] funcnames = [(self[a]["_name.object_id"], getattr(self[a].GetKeyedPacket("_method.purpose","Evaluation"),"_method.expression")) for a in funclist] # create executable python code... parser = drel_ast_yacc.parser # we provide a table of loopable categories {cat_name:(key,[item_name,...]),...}) loopable_cats = self.get_loopable_cats() loop_keys = [listify(self[a]["_category_key.name"]) for a in loopable_cats] loop_keys = [[self[a]['_name.object_id'] for a in b] for b in loop_keys] cat_names = [self.names_in_cat(a,names_only=True) for a in loopable_cats] loop_info = dict(zip(loopable_cats,zip(loop_keys,cat_names))) for funcname,funcbody in funcnames: newline_body = "\n".join(funcbody.splitlines()) parser.target_id = funcname res_ast = parser.parse(newline_body) py_function = py_from_ast.make_python_function(res_ast,None,targetname=funcname,func_def=True,loopable=loop_info,cif_dic = self) #print('dREL library function ->\n' + py_function) global_table = globals() exec(py_function, global_table) #add to namespace #print('Globals after dREL functions added:' + repr(globals())) self.ddlm_functions = globals() #for outside access @ When a dictionary is available during CIF file access, we can resolve a missing dataname in four ways: (1) check if it is defined under an alias; (2) use a dREL method to calculate the value; (3) use default values if defined. We resolve in this priority. Note that we also convert to the appropriate type. A subsection of (2) is that, if the entire category is missing, we can either use DDLm category construction information or a category method to find our values; we only do this if no items in the category are present. We raise a StarDerivationError if we cannot derive the item, and internally we set result to None as we go through the various ways of deriving the item. The store_value flag asks us to update the ciffile object with the new value. We remove any numpy dependencies before doing this, which means that we must recreate the numpy type when returning it. The [[allow_defaults]] flag allows default values to be derived. In a situation where multiple methods are available for deriving an item, a calculation that accepts default values will return incorrect values in any situation where an alternative calculation method would have given correct values. For example, if the default value of axis.vector[n] is 0, but I can use an alternative derivation for axis.vector from a different setting, then a calculation that creates axis.vector from the components will give the wrong answer as it will fill in default values when the components are missing. The track_recursion decorator code handles this by propagating the initial value of allow_defaults to nested calls. <>= @track_recursion def derive_item(self,start_key,cifdata,store_value = False,allow_defaults=True): key = start_key #starting value result = None #success is a non-None value default_result = False #we have not used a default value <> the_category = self[key]["_name.category_id"] cat_names = [a for a in self.keys() if self[a].get("_name.category_id",None)==the_category] has_cat_names = [a for a in cat_names if cifdata.has_key_or_alias(a)] # store any default value in case we have a problem def_val = self[key].get("_enumeration.default","") def_index_val = self[key].get("_enumeration.def_index_id","") if len(has_cat_names)==0: # try category method <> # Recalculate in case it actually worked has_cat_names = [a for a in cat_names if cifdata.has_key_or_alias(a)] the_funcs = self[key].get('_method.py_expression',"") if the_funcs: #attempt to calculate it <> if result is None and allow_defaults: # try defaults <> # read it in if result is None: #can't do anything else print('Warning: no way of deriving item %s, allow_defaults is %s' % (key,repr(allow_defaults))) raise StarFile.StarDerivationError(start_key) <> # now try to insert the new information into the right place # find if items of this category already appear... # Never cache empty values if not (isinstance(result,list) and len(result)==0) and\ store_value: if self[key].get("_definition.scope","Item")=='Item': if is_looped: result = self.store_new_looped_value(key,cifdata,result,default_result) else: result = self.store_new_unlooped_value(key,cifdata,result) else: self.store_new_cat_values(cifdata,result,the_category) return result @ Adjusting our calculated value. If we have used a default value or we have None, we need to make the dimension match the currently-existing length of the category. <>= is_looped = False if self[the_category].get('_definition.class','Set')=='Loop': is_looped = True if len(has_cat_names)>0: #this category already exists if result is None or default_result: #need to create a list of values loop_len = len(cifdata[has_cat_names[0]]) out_result = [result]*loop_len result = out_result else: #nothing exists in this category, we can't store this at all print('Resetting result %s for %s to null list as category is empty' % (key,result)) result = [] @ Storing a dREL-derived value back into our CifFile. The dREL value (or potentially a simple default value) may correspond to an entire column, or even an entire loop for category methods. We have to distinguish between list values that are StarLists, that is, a single CIF value, and list values that correspond to a column of a loop. Additionally, testing has revealed that we cannot judge the type of elements in a list by the first element (e.g. could be a plain list, then a numpy array). The [[conv_from_numpy]] mini-functions are designed to handle arbitrary numpy arrays quickly. <>= def store_new_looped_value(self,key,cifdata,result,default_result): """Store a looped value from the dREL system into a CifFile""" # try to change any matrices etc. to lists the_category = self[key]["_name.category_id"] out_result = result if result is not None and not default_result: # find any numpy arrays def conv_from_numpy(one_elem): if not hasattr(one_elem,'dtype'): if isinstance(one_elem,(list,tuple)): return StarFile.StarList([conv_from_numpy(a) for a in one_elem]) return one_elem if one_elem.size > 1: #so is not a float return StarFile.StarList([conv_from_numpy(a) for a in one_elem.tolist()]) else: try: return one_elem.item(0) except: return one_elem out_result = [conv_from_numpy(a) for a in result] # so out_result now contains a value suitable for storage cat_names = [a for a in self.keys() if self[a].get("_name.category_id",None)==the_category] has_cat_names = [a for a in cat_names if a in cifdata] print('Adding {}, found pre-existing names: '.format(key) + repr(has_cat_names)) if len(has_cat_names)>0: #this category already exists cifdata[key] = out_result #lengths must match or else!! cifdata.AddLoopName(has_cat_names[0],key) else: cifdata[key] = out_result cifdata.CreateLoop([key]) print('Loop info:' + repr(cifdata.loops)) return out_result def store_new_unlooped_value(self,key,cifdata,result): """Store a single value from the dREL system""" if result is not None and hasattr(result,'dtype'): if result.size > 1: out_result = StarFile.StarList(result.tolist()) cifdata[key] = out_result else: cifdata[key] = result.item(0) else: cifdata[key] = result return result @ Storing category results. dREL allows 'category methods', which initialise an entire category. The dREL system that we have written returns a dictionary of lists, with the dictionary keys being item names. It is sufficient for us to extract each of these names and pass them to our normal storage routine. If some of the values in the category key are duplicated, we bail, as we may overwrite previous values. We also bail if we do not have exactly the same datanames available, as we are too lazy to insert 'unknown' in the non-matching positions. <>= def store_new_cat_values(self,cifdata,result,the_category): """Store the values in [[result]] into [[cifdata]]""" the_key = [a for a in result.keys() if self[a].get('_type.purpose','')=='Key'] double_names = [a for a in result.keys() if a in cifdata] if len(double_names)>0: already_present = [a for a in self.names_in_cat(the_category) if a in cifdata] if set(already_present) != set(result.keys()): print("Category %s not updated, mismatched datanames: %s" % (the_category, repr(set(already_present)^set(result.keys())))) return #check key values old_keys = set(cifdata[the_key]) common_keys = old_keys & set(result[the_key]) if len(common_keys)>0: print("Category %s not updated, key values in common:" % (common_keys)) return #extend result values with old values for one_name,one_value in result.items(): result[one_name].extend(cifdata[one_name]) for one_name, one_value in result.items(): try: self.store_new_looped_value(one_name,cifdata,one_value,False) except StarFile.StarError: print('%s: Not replacing %s with calculated %s' % (one_name,repr(cifdata[one_name]),repr(one_value))) #put the key as the first item print('Fixing item order for {}'.format(repr(the_key))) for one_key in the_key: #should only be one cifdata.ChangeItemOrder(one_key,0) @ Executing a dREL method. The execution defines a function, 'pyfunc' which is then itself executed in global scope. This has caused us some grief in order to get the bindings right (e.g. having StarList in scope). Essentially, anything that the method might refer to should be in scope at this point, otherwise the way Python works it will be too late to have things in scope within the enclosing routine that calls this function. Importing the necessary modules at the beginning of the module file (as done here) seems to be a reliable way to go. <>= #global_table = globals() #global_table.update(self.ddlm_functions) for one_func in the_funcs: print('Executing function for %s:' % key) #print(one_func) exec(one_func, globals()) #will access dREL functions, puts "pyfunc" in scope # print('in following global environment: ' + repr(global_table)) stored_setting = cifdata.provide_value cifdata.provide_value = True try: result = pyfunc(cifdata) except CifRecursionError as s: print(s) result = None except StarFile.StarDerivationError as s: print(s) result = None finally: cifdata.provide_value = stored_setting if result is not None: break #print("Function returned {!r}".format(result)) @ \subsection{Creating categories} A category can be created from scratch (i.e. the identifiers produced) if the appropriate DDLm attributes are defined - currently, experimental attributes 'category_construct_local' are included in the test dictionaries for this purpose. They define two types of 'pullback' (see any category theory textbook), which we can use to create a category. If these attributes are absent, we can instead execute a category method. We only add any new category items calculated in this way if the category does not exist or (i) the category IDs are not already present and (ii) the set of attributes calculated is an exact match for the set of datanames already present. <>= cat_result = {} pulled_from_cats = [k for k in self.keys() if '_category_construct_local.components' in self[k]] pulled_from_cats = [(k,[ self[n]['_name.category_id'] for n in self[k]['_category_construct_local.components']] ) for k in pulled_from_cats] pulled_to_cats = [k[0] for k in pulled_from_cats if the_category in k[1]] if '_category_construct_local.type' in self[the_category]: print("**Now constructing category %s using DDLm attributes**" % the_category) try: cat_result = self.construct_category(the_category,cifdata,store_value=True) except (CifRecursionError,StarFile.StarDerivationError): print('** Failed to construct category %s (error)' % the_category) # Trying a pull-back when the category is partially populated # will not work, hence we test that cat_result has no keys if len(pulled_to_cats)>0 and len(cat_result)==0: print("**Now populating category %s from pulled-back category %s" % (the_category,repr(pulled_to_cats))) try: cat_result = self.push_from_pullback(the_category,pulled_to_cats,cifdata,store_value=True) except (CifRecursionError,StarFile.StarDerivationError): print('** Failed to construct category %s from pullback information (error)' % the_category) if '_method.py_expression' in self[the_category] and key not in cat_result: print("**Now applying category method for %s in search of %s**" % (the_category,key)) cat_result = self.derive_item(the_category,cifdata,store_value=True) print("**Tried pullbacks, obtained for %s " % the_category + repr(cat_result)) # do we now have our value? if key in cat_result: return cat_result[key] @ Constructing categories using DDLm attributes. We have defined local attributes that describe category construction using mathematical 'pullbacks'. We can use these to fill a category, but also to populate a category if the pullback category is available. We use [[list]] to coerce all values to a list in case we are passed a numpy array, which does not have an 'index' method. <>= def construct_category(self,category,cifdata,store_value=True): """Construct a category using DDLm attributes""" con_type = self[category].get('_category_construct_local.type',None) if con_type == None: return {} if con_type == 'Pullback' or con_type == 'Filter': morphisms = self[category]['_category_construct_local.components'] morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat cats = [self[a]['_name.category_id'] for a in morphisms] cat_keys = [self[a]['_category.key_id'] for a in cats] cat_values = [list(cifdata[a]) for a in cat_keys] #the category key values for each cat if con_type == 'Filter': int_filter = self[category].get('_category_construct_local.integer_filter',None) text_filter = self[category].get('_category_construct_local.text_filter',None) if int_filter is not None: morph_values.append([int(a) for a in int_filter]) if text_filter is not None: morph_values.append(text_filter) cat_values.append(range(len(morph_values[-1]))) # create the mathematical product filtered by equality of dataname values pullback_ids = [(x,y) for x in cat_values[0] for y in cat_values[1] \ if morph_values[0][cat_values[0].index(x)]==morph_values[1][cat_values[1].index(y)]] # now prepare for return if len(pullback_ids)==0: return {} newids = self[category]['_category_construct_local.new_ids'] fullnewids = [self.cat_obj_lookup_table[(category,n)][0] for n in newids] if con_type == 'Pullback': final_results = {fullnewids[0]:[x[0] for x in pullback_ids],fullnewids[1]:[x[1] for x in pullback_ids]} final_results.update(self.duplicate_datanames(cifdata,cats[0],category,key_vals = final_results[fullnewids[0]],skip_names=newids)) final_results.update(self.duplicate_datanames(cifdata,cats[1],category,key_vals = final_results[fullnewids[1]],skip_names=newids)) elif con_type == 'Filter': #simple filter final_results = {fullnewids[0]:[x[0] for x in pullback_ids]} final_results.update(self.duplicate_datanames(cifdata,cats[0],category,key_vals = final_results[fullnewids[0]],skip_names=newids)) if store_value: self.store_new_cat_values(cifdata,final_results,category) return final_results @ Going the other way. If we have the pulled-back category, we can populate the pulled-from categories with their identifier items using projections from the pulled-back category. In the special case that we have a pullback that uses a filter function with a single element, we can automatically populate the whole commutative square. We also by default populate identically-named datanames. The projection datanames are given in _category_construct_local.new_ids, and they always map to the key of the projected-to category. <>= def push_from_pullback(self,target_category,source_categories,cifdata,store_value=True): """Each of the categories in source_categories are pullbacks that include the target_category""" target_key = self[target_category]['_category.key_id'] result = {target_key:[]} first_time = True # for each source category, determine which element goes to the target for sc in source_categories: components = self[sc]['_category_construct_local.components'] comp_cats = [self[c]['_name.category_id'] for c in components] new_ids = self[sc]['_category_construct_local.new_ids'] source_ids = [self.cat_obj_lookup_table[(sc,n)][0] for n in new_ids] if len(components) == 2: # not a filter element_pos = comp_cats.index(target_category) old_id = source_ids[element_pos] print('Using %s to populate %s' % (old_id,target_key)) result[target_key].extend(cifdata[old_id]) # project through all identical names extra_result = self.duplicate_datanames(cifdata,sc,target_category,skip_names=new_ids+[target_key]) # we only include keys that are common to all categories if first_time: result.update(extra_result) else: for k in extra_result.keys(): if k in result: print('Updating %s: was %s' % (k,repr(result[k]))) result[k].extend(extra_result[k]) else: extra_result = self.duplicate_datanames(cifdata,sc,target_category,skip_names=new_ids) if len(extra_result)>0 or source_ids[0] in cifdata: #something is present result[target_key].extend(cifdata[source_ids[0]]) for k in extra_result.keys(): if k in result: print('Reverse filter: Updating %s: was %s' % (k,repr(result[k]))) result[k].extend(extra_result[k]) else: result[k]=extra_result[k] # Bonus derivation if there is a singleton filter if self[sc]['_category_construct_local.type'] == 'Filter': int_filter = self[sc].get('_category_construct_local.integer_filter',None) text_filter = self[sc].get('_category_construct_local.text_filter',None) if int_filter is not None: filter_values = int_filter else: filter_values = text_filter if len(filter_values)==1: #a singleton extra_dataname = self[sc]['_category_construct_local.components'][0] if int_filter is not None: new_value = [int(filter_values[0])] * len(cifdata[source_ids[0]]) else: new_value = filter_values * len(cifdata[source_ids[0]]) if extra_dataname not in result: result[extra_dataname] = new_value else: result[extra_dataname].extend(new_value) else: raise ValueError('Unexpected category construct type' + self[sc]['_category_construct_local.type']) first_time = False # check for sanity - all dataname lengths must be identical datalen = len(set([len(a) for a in result.values()])) if datalen != 1: raise AssertionError('Failed to construct equal-length category items,'+ repr(result)) if store_value: print('Now storing ' + repr(result)) self.store_new_cat_values(cifdata,result,target_category) return result def duplicate_datanames(self,cifdata,from_category,to_category,key_vals=None,skip_names=[]): """Copy across datanames for which the from_category key equals [[key_vals]]""" result = {} s_names_in_cat = set(self.names_in_cat(from_category,names_only=True)) t_names_in_cat = set(self.names_in_cat(to_category,names_only=True)) can_project = s_names_in_cat & t_names_in_cat can_project -= set(skip_names) #already dealt with source_key = self[from_category]['_category.key_id'] print('Source dataname set: ' + repr(s_names_in_cat)) print('Target dataname set: ' + repr(t_names_in_cat)) print('Projecting through following datanames from %s to %s' % (from_category,to_category) + repr(can_project)) for project_name in can_project: full_from_name = self.cat_obj_lookup_table[(from_category.lower(),project_name.lower())][0] full_to_name = self.cat_obj_lookup_table[(to_category.lower(),project_name.lower())][0] if key_vals is None: try: result[full_to_name] = cifdata[full_from_name] except StarFile.StarDerivationError: pass else: all_key_vals = cifdata[source_key] filter_pos = [all_key_vals.index(a) for a in key_vals] try: all_data_vals = cifdata[full_from_name] except StarFile.StarDerivationError: pass result[full_to_name] = [all_data_vals[i] for i in filter_pos] return result @ Aliases. If we have this item under a different name, find it and return it immediately after putting it into the correct type. We could be passed either the dictionary defined dataname, or any of its previous names. We have stored our aliases as a table indexed by dictionary-defined dataname in order to potentially translate from old to new datanames. Once we find a dataname that is present in the datafile, we return it. Note that we have two types of check: in one we are given an old-style dataname, and have to find the new or other old version (in which case we have to check the key of the table) and in the other check we are given the latest version of the dataname and have to check for older names in the datafile - this latter is the dREL situation so we have optimised for it be checking that first and making the modern datanames the table keys. Note that this section of code occurs first in the 'derive_item' routine and will change the value of 'key' to the dictionary value even if nothing is available in the datafile, thereby enabling the other derivation routes possible. <>= # check for aliases # check for an older form of a new value found_it = [k for k in self.alias_table.get(key,[]) if k in cifdata] if len(found_it)>0: corrected_type = self.change_type(key,cifdata[found_it[0]]) return corrected_type # now do the reverse check - any alternative form alias_name = [a for a in self.alias_table.items() if key in a[1]] print('Aliases for %s: %s' % (key,repr(alias_name))) if len(alias_name)==1: key = alias_name[0][0] #actual definition name if key in cifdata: return self.change_type(key,cifdata[key]) found_it = [k for k in alias_name[0][1] if k in cifdata] if len(found_it)>0: return self.change_type(key,cifdata[found_it[0]]) elif len(alias_name)>1: raise CifError('Dictionary error: dataname alias appears in different definitions: ' + repr(alias_name)) @ Using the defaults system. We also check out any default values which we could return in case of error. Note that ddlm adds the '_enumerations.def_index_id' as an alternative way to derive a value from a table. During development, we deliberately allow errors arising from the method to be propagated so that we can see anything that might be wrong. If we are using default values, we need to fill in the whole column of a looped category. This is taken care of at the end of the derivation function, so we simply set a flag to say that this is necessary. <>= if def_val: result = self.change_type(key,def_val) default_result = True elif def_index_val: #derive a default value index_vals = self[key]["_enumeration_default.index"] val_to_index = cifdata[def_index_val] #what we are keying on if self[def_index_val]['_type.contents'] in ['Code','Name','Tag']: lcase_comp = True index_vals = [a.lower() for a in index_vals] # Handle loops if isinstance(val_to_index,list): if lcase_comp: val_to_index = [a.lower() for a in val_to_index] keypos = [index_vals.index(a) for a in val_to_index] result = [self[key]["_enumeration_default.value"][a] for a in keypos] else: if lcase_comp: val_to_index = val_to_index.lower() keypos = index_vals.index(val_to_index) #value error if no such value available result = self[key]["_enumeration_default.value"][keypos] default_result = True #flag that it must be extended result = self.change_type(key,result) print("Indexed on %s to get %s for %s" % (def_index_val,repr(result),repr(val_to_index))) @ If a key is missing, we may sometimes fill in default values for it, for example, a missing atom type may be assumed to have a number in cell of 0. <>= def generate_default_packet(self,catname,catkey,keyvalue): """Return a StarPacket with items from ``catname`` and a key value of ``keyvalue``""" newpack = StarPacket() for na in self.names_in_cat(catname): def_val = self[na].get("_enumeration.default","") if def_val: final_val = self.change_type(na,def_val) newpack.extend(final_val) setattr(newpack,na,final_val) if len(newpack)>0: newpack.extend(keyvalue) setattr(newpack,catkey,keyvalue) return newpack @ In the single case of executing dREL methods, we wish to return numpy Arrays from our __getitem__ so that the mathematical operations proceed as expected for matrix etc. objects. This needs to be reimplimented: currently numpy must be installed for 'numerification' to work. <>= def switch_numpy(self,to_val): pass @ This function converts the string-valued items returned from the parser into types that correspond to the dictionary specifications. For DDLm it must also deal with potentially complex structures containing both strings and numbers. We have tried to avoid introducing a dependence on Numpy in general for PyCIFRW, but once we get into the realm of DDLm we require Numpy arrays in order to handle the various processing tasks. This routine is the one that will create the arrays from the StarList types, so needs access to numpy. However, this routine is only called if a DDLm dictionary has been provided, so we should still have no Numpy dependence for non DDLm cases For safety, we check that our object is really string-valued. In practice, this means that it is either a string, a list of strings, or a list of StarLists as these are the only datastructures that an as-parsed file will contain. <>= def change_type(self,itemname,inval): if inval == "?": return inval change_function = convert_type(self[itemname]) if isinstance(inval,list) and not isinstance(inval,StarFile.StarList): #from a loop newval = list([change_function(a) for a in inval]) else: newval = change_function(inval) return newval @ We may be passed float values which have esds appended. We catch this case by searching for an opening round bracket <>= def float_with_esd(inval): if isinstance(inval,unicode): j = inval.find("(") if j>=0: return float(inval[:j]) return float(inval) @ This function analyses a DDL1-type range expression, returning a maximum and minimum value. If the number format were ever to change, we need to change this right here, right now. <>= def getmaxmin(self,rangeexp): regexp = '(-?(([0-9]*[.]([0-9]+))|([0-9]+)[.]?)([eEdD][+-]?[0-9]+)?)*' regexp = regexp + ":" + regexp regexp = re.match(regexp,rangeexp) try: minimum = regexp.group(1) maximum = regexp.group(7) except AttributeError: print("Can't match %s" % rangeexp) if minimum == None: minimum = "." else: minimum = float(minimum) if maximum == None: maximum = "." else: maximum = float(maximum) return maximum,minimum @ \subsection {Outputting dictionaries} We would like dictionary blocks to be output in a readable order, that is, parent categories before their child definitions. The base BlockCollection output routines have no knowledge of save frame interrelations, so we have to override the output block order returned by the get_child_list routine. <>= def WriteOut(self,**kwargs): myblockorder = self.get_full_child_list() self.set_grammar(self.grammar) self.standard = 'Dic' return super(CifDic,self).WriteOut(blockorder = myblockorder,**kwargs) def get_full_child_list(self): """Return a list of definition blocks in order parent-child-child-child-parent-child...""" top_block = self.get_roots()[0][0] root_cat = [a for a in self.keys() if self[a].get('_definition.class','Datum')=='Head'] if len(root_cat) == 1: all_names = [top_block] + self.recurse_child_list(root_cat[0]) unrooted = self.ddlm_danglers() double_names = set(unrooted).intersection(set(all_names)) if len(double_names)>0: raise CifError('Names are children of internal and external categories:%s' % repr(double_names)) remaining = unrooted[:] for no_root in unrooted: if self[no_root].get('_definition.scope','Item')=='Category': all_names += [no_root] remaining.remove(no_root) these_children = [n for n in unrooted if self[n]['_name.category_id'].lower()==no_root.lower()] all_names += these_children [remaining.remove(n) for n in these_children] # now sort by category ext_cats = set([self[r].get('_name.category_id',self.cat_from_name(r)).lower() for r in remaining]) for e in ext_cats: cat_items = [r for r in remaining if self[r].get('_name.category_id',self.cat_from_name(r)).lower() == e] [remaining.remove(n) for n in cat_items] all_names += cat_items if len(remaining)>0: print('WARNING: following items do not seem to belong to a category??') print(repr(remaining)) all_names += remaining print('Final block order: ' + repr(all_names)) return all_names raise ValueError('Dictionary contains no/multiple Head categories, please print as plain CIF instead') def cat_from_name(self,one_name): """Guess the category from the name. This should be used only when this is not important semantic information, for example, when printing out""" (cat,obj) = one_name.split(".") if cat[0] == "_": cat = cat[1:] return cat def recurse_child_list(self,parentname): """Recursively expand the logical child list of [[parentname]]""" final_list = [parentname] child_blocks = [a for a in self.child_table.keys() if self[a].get('_name.category_id','').lower() == parentname.lower()] child_blocks.sort() #we love alphabetical order child_items = [a for a in child_blocks if self[a].get('_definition.scope','Item') == 'Item'] final_list += child_items child_cats = [a for a in child_blocks if self[a].get('_definition.scope','Item') == 'Category'] for child_cat in child_cats: final_list += self.recurse_child_list(child_cat) return final_list @ \section {Valid CIFS} A whole new can of worms is opened up when we require that a CIF is not only syntactically correct, but valid according to the specified dictionary. A valid CIF is essentially a collection of valid CIF blocks. It may be the case in the future that inter-block relationships need to be checked, so we define a separate [[ValidCifFile]] class. <>= class ValidCifBlock(CifBlock): """A `CifBlock` that is valid with respect to a given CIF dictionary. Methods of `CifBlock` are overridden where necessary to disallow addition of invalid items to the `CifBlock`. ## Initialisation * `dic` is a `CifDic` object to be used for validation. """ <> <> <> <> <> @ The [[dic]] argument contains a previously initialised dictionary. We can alternatively provide a list of filenames/CifFiles which are merged according to mergemode. Both cannot be provided. <>= def __init__(self,dic = None, diclist=[], mergemode = "replace",*args,**kwords): CifBlock.__init__(self,*args,**kwords) if dic and diclist: print("Warning: diclist argument ignored when initialising ValidCifBlock") if isinstance(dic,CifDic): self.fulldic = dic else: raise TypeError( "ValidCifBlock passed non-CifDic type in dic argument") if len(diclist)==0 and not dic: raise ValidCifError( "At least one dictionary must be specified") if diclist and not dic: self.fulldic = merge_dic(diclist,mergemode) if not self.run_data_checks()[0]: raise ValidCifError( self.report()) @ Run all of these data checks. The dictionary validation methods return a list of tuples (validation function name, result) for each item. When checking a full data block, we can make use of the optimisation facilities provided in the [[CifDic]] object. <>= def run_data_checks(self,verbose=False): self.v_result = {} self.fulldic.optimize_on() for dataname in self.keys(): update_value(self.v_result,self.fulldic.run_item_validation(dataname,self[dataname])) update_value(self.v_result,self.fulldic.run_global_validation(dataname,self[dataname],self)) for loop_names in self.loops.values(): update_value(self.v_result,self.fulldic.run_loop_validation(loop_names)) # now run block-level checks update_value(self.v_result,self.fulldic.run_block_validation(self)) # return false and list of baddies if anything didn't match self.fulldic.optimize_off() all_keys = list(self.v_result.keys()) #dictionary will change for test_key in all_keys: #print("%s: %r" % (test_key, self.v_result[test_key])) self.v_result[test_key] = [a for a in self.v_result[test_key] if a[1]["result"]==False] if len(self.v_result[test_key]) == 0: del self.v_result[test_key] isvalid = len(self.v_result)==0 #if not isvalid: # print("Baddies: {!r}".format(self.v_result)) return isvalid,self.v_result @ Report back. We summarize the contents of v_result. This routine is probably broken. <>= def report(self): outstr = StringIO() outstr.write( "Validation results\n") outstr.write( "------------------\n") print("%d invalid items found\n" % len(self.v_result)) for item_name,val_func_list in self.v_result.items(): outstr.write("%s fails following tests:\n" % item_name) for val_func in val_func_list: outstr.write("\t%s\n") return outstr.getvalue() @ It is not a mistake for a data name to be absent from any of the specified dictionaries, so we have to check that we have a match before running any data checks, rather than simply raising an error immediately. <>= def single_item_check(self,item_name,item_value): #self.match_single_item(item_name) if item_name not in self.fulldic: result = {item_name:[]} else: result = self.fulldic.run_item_validation(item_name,item_value) baddies = list([a for a in result[item_name] if a[1]["result"]==False]) # if even one false one is found, this should trigger isvalid = (len(baddies) == 0) # if not isvalid: print("Failures for {}: {!r}".format(item_name, baddies)) return isvalid,baddies def loop_item_check(self,loop_names): in_dic_names = list([a for a in loop_names if a in self.fulldic]) if len(in_dic_names)==0: result = {loop_names[0]:[]} else: result = self.fulldic.run_loop_validation(in_dic_names) baddies = list([a for a in result[in_dic_names[0]] if a[1]["result"]==False]) # if even one false one is found, this should trigger isvalid = (len(baddies) == 0) # if not isvalid: print("Failures for {}: {!r}".format(loop_names, baddies)) return isvalid,baddies def global_item_check(self,item_name,item_value,provisional_items={}): if item_name not in self.fulldic: result = {item_name:[]} else: result = self.fulldic.run_global_validation(item_name, item_value,self,provisional_items = provisional_items) baddies = list([a for a in result[item_name] if a[1]["result"] is False]) # if even one false one is found, this should trigger isvalid = (len(baddies) == 0) # if not isvalid: print("Failures for {}: {!r}".format(item_name, baddies)) return isvalid,baddies def remove_global_item_check(self,item_name): if item_name not in self.fulldic: result = {item_name:[]} else: result = self.fulldic.run_remove_global_validation(item_name,self,False) baddies = list([a for a in result[item_name] if a[1]["result"]==False]) # if even one false one is found, this should trigger isvalid = (len(baddies) == 0) # if not isvalid: print("Failures for {}: {!r}".format(item_name, baddies)) return isvalid,baddies @ We need to override the base class methods here to prevent addition of an item that would render an object invalid. <>= <> <> <>= def AddCifItem(self,data): if isinstance(data[0],(unicode,str)): # single item valid,problems = self.single_item_check(data[0],data[1]) self.report_if_invalid(valid,problems,data[0]) valid,problems = self.global_item_check(data[0],data[1]) self.report_if_invalid(valid,problems,data[0]) elif isinstance(data[0],tuple) or isinstance(data[0],list): paired_data = list(zip(data[0],data[1])) for name,value in paired_data: valid,problems = self.single_item_check(name,value) self.report_if_invalid(valid,problems,name) valid,problems = self.loop_item_check(data[0]) self.report_if_invalid(valid,problems,data[0]) prov_dict = {} # for storing temporary items for name,value in paired_data: prov_dict[name]=value for name,value in paired_data: del prov_dict[name] # remove temporarily valid,problems = self.global_item_check(name,value,prov_dict) prov_dict[name] = value # add back in self.report_if_invalid(valid,problems,name) else: raise ValueError("Programming error: AddCifItem passed non-tuple,non-string item") super(ValidCifBlock,self).AddCifItem(data) def AddItem(self,key,value,**kwargs): """Set value of dataname `key` to `value` after checking for conformance with CIF dictionary""" valid,problems = self.single_item_check(key,value) self.report_if_invalid(valid,problems,key) valid,problems = self.global_item_check(key,value) self.report_if_invalid(valid,problems,key) super(ValidCifBlock,self).AddItem(key,value,**kwargs) # utility function def report_if_invalid(self,valid,bad_list,data_name): if not valid: bad_tests = [a[0] for a in bad_list] error_string = ",".join(bad_tests) error_string = repr(data_name) + " fails following validity checks: " + error_string raise ValidCifError( error_string) def __delitem__(self,key): # we don't need to run single item checks; we do need to run loop and # global checks. if key in self: try: loop_items = self.GetLoop(key) except TypeError: loop_items = [] if loop_items: #need to check loop conformance loop_names = [a[0] for a in loop_items if a[0] != key] valid,problems = self.loop_item_check(loop_names) self.report_if_invalid(valid,problems) valid,problems = self.remove_global_item_check(key) self.report_if_invalid(valid,problems) self.RemoveCifItem(key) @ Adding to a loop. We find the loop containing the dataname that we have been passed, and then append all of the (key,values) pairs that we are passed in [[data]], which is a dictionary. We expect that the data have been sorted out for us, unlike when data are passed in [[AddCifItem]], when there can be both unlooped and looped data in one set. The dataname passed to this routine is simply a convenient way to refer to the loop, and has no other significance. <>= def AddToLoop(self,dataname,loopdata): # single item checks paired_data = loopdata.items() for name,value in paired_data: valid,problems = self.single_item_check(name,value) self.report_if_invalid(valid,problems) # loop item checks; merge with current loop found = 0 for aloop in self.block["loops"]: if dataname in aloop: loopnames = aloop.keys() for new_name in loopdata.keys(): if new_name not in loopnames: loopnames.append(new_name) valid,problems = self.looped_item_check(loopnames) self.report_if_invalid(valid,problems) prov_dict = loopdata.copy() for name,value in paired_data: del prov_dict[name] # remove temporarily valid,problems = self.global_item_check(name,value,prov_dict) prov_dict[name] = value # add back in self.report_if_invalid(valid,problems) CifBlock.AddToLoop(self,dataname,loopdata) @ Note that a dictionary must be specified in order to create a valid Cif file. This dictionary is then passed to any blocks. If they were already [[ValidCifBlocks]], they will be reinitialised. Note that, as reading a dictionary takes time, we do it immediately to save doing it later. As a convenience, we handle lists of filenames/CifFiles which are supposed to be dictionaries, and pass them directly to the [[ValidCifBlock]] object which will merge as necessary. Note that we have to set bigdic before calling __init__. The various calls down through the inheritance hierarchy end up calling ValidCifBlock with self.bigdic as one of the arguments. Also, this __init__ procedure could be called from within StarFile.__init__ if given a filename to read from, so we allow that bigdic might already have been set - and check for its existence before setting it again! <>= class ValidCifFile(CifFile): """A CIF file for which all datablocks are valid. Argument `dic` to initialisation specifies a `CifDic` object to use for validation.""" <> <> <>= def __init__(self,dic=None,diclist=[],mergemode="replace",*args,**kwargs): print("WARNING: ValidCifFile will be removed in the next release.") if not diclist and not dic and not hasattr(self,'bigdic'): raise ValidCifError( "At least one dictionary is required to create a ValidCifFile object") if not dic and diclist: #merge here for speed self.bigdic = merge_dic(diclist,mergemode) elif dic and not diclist: self.bigdic = dic CifFile.__init__(self,*args,**kwargs) for blockname in self.keys(): self.dictionary[blockname]=ValidCifBlock(data=self.dictionary[blockname],dic=self.bigdic) @ Whenever a new block is added, we have to additionally update our match array and perform a validation run. This definition shadows the definition in the parent class. <>= def NewBlock(self,blockname,blockcontents,**kwargs): CifFile.NewBlock(self,blockname,blockcontents,**kwargs) # dictionary[blockname] is now a CifBlock object. We # turn it into a ValidCifBlock object self.dictionary[blockname] = ValidCifBlock(dic=self.bigdic, data=self.dictionary[blockname]) @ We provide some functions for straight validation. These serve as an example of the use of the CifDic class with the CifFile class. <>= <> <> <> @ A convenient wrapper class for dealing with the structure returned by validation. Perhaps a more elegant approach would be to return one of these objects from validation rather than wrap the validation routines inside. <>= class ValidationResult: """Represents validation result. It is initialised with """ def __init__(self,results): """results is return value of validate function""" self.valid_result, self.no_matches = results def report(self,use_html): """Return string with human-readable description of validation result""" return validate_report((self.valid_result, self.no_matches),use_html) def is_valid(self,block_name=None): """Return True for valid CIF file, otherwise False""" if block_name is not None: block_names = [block_name] else: block_names = self.valid_result.iterkeys() for block_name in block_names: if not self.valid_result[block_name] == (True,{}): valid = False break else: valid = True return valid def has_no_match_items(self,block_name=None): """Return true if some items are not found in dictionary""" if block_name is not None: block_names = [block_name] else: block_names = self.no_matches.iter_keys() for block_name in block_names: if self.no_matches[block_name]: has_no_match_items = True break else: has_no_match_items = False return has_no_match_items @ We provide a function to do straight validation, using the built-in methods of the dictionary type. We need to create a single dictionary from the multiple dictionaries we are passed, before doing our check. Also, we allow validation of dictionaries themselves, by passing a special flag [[isdic]]. This should only be used for DDL2/DDLm dictionaries, and simply makes save frames visible as ordinary blocks. DDL1 dictionaries validate OK if (any) global block is deleted. <>= def Validate(ciffile,dic = "", diclist=[],mergemode="replace",isdic=False): """Validate the `ciffile` conforms to the definitions in `CifDic` object `dic`, or if `dic` is missing, to the results of merging the `CifDic` objects in `diclist` according to `mergemode`. Flag `isdic` indicates that `ciffile` is a CIF dictionary meaning that save frames should be accessed for validation and that mandatory_category should be interpreted differently for DDL2.""" if not isinstance(ciffile,CifFile): check_file = CifFile(ciffile) else: check_file = ciffile if not dic: fulldic = merge_dic(diclist,mergemode) else: fulldic = dic no_matches = {} valid_result = {} if isdic: #assume one block only check_file.scoping = 'instance' #only data blocks visible top_level = check_file.keys()[0] check_file.scoping = 'dictionary' #all blocks visible # collect a list of parents for speed if fulldic.diclang == 'DDL2': poss_parents = fulldic.get_all("_item_linked.parent_name") for parent in poss_parents: curr_parent = listify(check_file.get(parent,[])) new_vals = check_file.get_all(parent) new_vals.extend(curr_parent) if len(new_vals)>0: check_file[parent] = new_vals print("Added %s (len %d)" % (parent,len(check_file[parent]))) # now run the validations for block in check_file.keys(): if isdic and block == top_level: block_scope = 'Dictionary' elif isdic: block_scope = 'Item' else: block_scope = 'Datablock' no_matches[block] = [a for a in check_file[block].keys() if a not in fulldic] # remove non-matching items print("Not matched: " + repr(no_matches[block])) for nogood in no_matches[block]: del check_file[block][nogood] print("Validating block %s, scope %s" % (block,block_scope)) valid_result[block] = run_data_checks(check_file[block],fulldic,block_scope=block_scope) return valid_result,no_matches def validate_report(val_result,use_html=False): valid_result,no_matches = val_result outstr = StringIO() if use_html: outstr.write("

Validation results

") else: outstr.write( "Validation results\n") outstr.write( "------------------\n") if len(valid_result) > 10: suppress_valid = True #don't clutter with valid messages if use_html: outstr.write("

For brevity, valid blocks are not reported in the output.

") else: suppress_valid = False for block in valid_result.keys(): block_result = valid_result[block] if block_result[0]: out_line = "Block '%s' is VALID" % block else: out_line = "Block '%s' is INVALID" % block if use_html: if (block_result[0] and (not suppress_valid or len(no_matches[block])>0)) or not block_result[0]: outstr.write( "

%s

" % out_line) else: outstr.write( "\n %s\n" % out_line) if len(no_matches[block])!= 0: if use_html: outstr.write( "

The following items were not found in the dictionary") outstr.write(" (note that this does not invalidate the data block):

") outstr.write("

\n") [outstr.write("" % it) for it in no_matches[block]] outstr.write("
%s
\n") else: outstr.write( "\n The following items were not found in the dictionary:\n") outstr.write("Note that this does not invalidate the data block\n") [outstr.write("%s\n" % it) for it in no_matches[block]] # now organise our results by type of error, not data item... error_type_dic = {} for error_item, error_list in block_result[1].items(): for func_name,bad_result in error_list: bad_result.update({"item_name":error_item}) try: error_type_dic[func_name].append(bad_result) except KeyError: error_type_dic[func_name] = [bad_result] # make a table of test name, test message info_table = {\ 'validate_item_type':\ "The following data items had badly formed values", 'validate_item_esd':\ "The following data items should not have esds appended", 'validate_enum_range':\ "The following data items have values outside permitted range", 'validate_item_enum':\ "The following data items have values outside permitted set", 'validate_looping':\ "The following data items violate looping constraints", 'validate_loop_membership':\ "The following looped data names are of different categories to the first looped data name", 'validate_loop_key':\ "A required dataname for this category is missing from the loop\n containing the dataname", 'validate_loop_key_ddlm':\ "A loop key is missing for the category containing the dataname", 'validate_loop_references':\ "A dataname required by the item is missing from the loop", 'validate_parent':\ "A parent dataname is missing or contains different values", 'validate_child':\ "A child dataname contains different values to the parent", 'validate_uniqueness':\ "One or more data items do not take unique values", 'validate_dependents':\ "A dataname required by the item is missing from the data block", 'validate_exclusion': \ "Both dataname and exclusive alternates or aliases are present in data block", 'validate_mandatory_category':\ "A required category is missing from this block", 'check_mandatory_items':\ "A required data attribute is missing from this block", 'check_prohibited_items':\ "A prohibited data attribute is present in this block"} for test_name,test_results in error_type_dic.items(): if use_html: outstr.write(html_error_report(test_name,info_table[test_name],test_results)) else: outstr.write(error_report(test_name,info_table[test_name],test_results)) outstr.write("\n\n") return outstr.getvalue() # A function to lay out a single error report. We are passed # the name of the error (one of our validation functions), the # explanation to print out, and a dictionary with the error # information. We print no more than 50 characters of the item def error_report(error_name,error_explanation,error_dics): retstring = "\n\n " + error_explanation + ":\n\n" headstring = "%-40s" % "Item name" bodystring = "" if "bad_values" in error_dics[0]: headstring += "%-20s" % "Bad value(s)" if "bad_items" in error_dics[0]: headstring += "%-20s" % "Bad dataname(s)" if "child" in error_dics[0]: headstring += "%-20s" % "Child" if "parent" in error_dics[0]: headstring += "%-20s" % "Parent" headstring +="\n" for error in error_dics: bodystring += "\n%-40s" % error["item_name"] if "bad_values" in error: out_vals = [repr(a)[:50] for a in error["bad_values"]] bodystring += "%-20s" % out_vals if "bad_items" in error: bodystring += "%-20s" % repr(error["bad_items"]) if "child" in error: bodystring += "%-20s" % repr(error["child"]) if "parent" in error: bodystring += "%-20s" % repr(error["parent"]) return retstring + headstring + bodystring # This lays out an HTML error report def html_error_report(error_name,error_explanation,error_dics,annotate=[]): retstring = "

" + error_explanation + ":

" retstring = retstring + "" headstring = "" bodystring = "" if "bad_values" in error_dics[0]: headstring += "" if "bad_items" in error_dics[0]: headstring += "" if "child" in error_dics[0]: headstring += "" if "parent" in error_dics[0]: headstring += "" headstring +="\n" for error in error_dics: bodystring += "" % error["item_name"] if "bad_values" in error: bodystring += "" % error["bad_values"] if "bad_items" in error: bodystring += "" % error["bad_items"] if "child" in error: bodystring += "" % error["child"] if "parent" in error: bodystring += "" % error["parent"] bodystring += "\n" return retstring + headstring + bodystring + "
Item nameBad value(s)Bad dataname(s)ChildParent
%s%s%s%s%s
\n" @ This function executes validation checks provided in the CifDic. The validation calls create a dictionary containing the test results for each item name. Each item has a list of (test name,result) tuples. After running the tests, we contract these lists to contain only false results, and then remove all items containing no false results. <>= def run_data_checks(check_block,fulldic,block_scope='Item'): v_result = {} for key in check_block.keys(): update_value(v_result, fulldic.run_item_validation(key,check_block[key])) update_value(v_result, fulldic.run_global_validation(key,check_block[key],check_block)) for loopnames in check_block.loops.values(): update_value(v_result, fulldic.run_loop_validation(loopnames)) update_value(v_result,fulldic.run_block_validation(check_block,block_scope=block_scope)) # return false and list of baddies if anything didn't match all_keys = list(v_result.keys()) for test_key in all_keys: v_result[test_key] = [a for a in v_result[test_key] if a[1]["result"]==False] if len(v_result[test_key]) == 0: del v_result[test_key] # if even one false one is found, this should trigger # print("Baddies: {!r}".format(v_result)) isvalid = len(v_result)==0 return isvalid,v_result <>= <> <> <> <> <> <> <> @ This support function uses re capturing to work out the number's value. The re contains 7 groups: group 0 is the entire expression; group 1 is the overall match in the part prior to esd brackets; group 2 is the match with a decimal point, group 3 is the digits after the decimal point, group 4 is the match without a decimal point. Group 5 is the esd bracket contents, and group 6 is the exponent. The esd should be returned as an independent number. We count the number of digits after the decimal point, create the esd in terms of this, and then, if necessary, apply the exponent. <>= def get_number_with_esd(numstring): numb_re = '((-?(([0-9]*[.]([0-9]+))|([0-9]+)[.]?))([(][0-9]+[)])?([eEdD][+-]?[0-9]+)?)|(\\?)|(\\.)' our_match = re.match(numb_re,numstring) if our_match: a,base_num,b,c,dad,dbd,esd,exp,q,dot = our_match.groups() # print("Debug: {} -> {!r}".format(numstring, our_match.groups())) else: return None,None if dot or q: return None,None #a dot or question mark if exp: #has exponent exp = exp.replace("d","e") # mop up old fashioned numbers exp = exp.replace("D","e") base_num = base_num + exp # print("Debug: have %s for base_num from %s" % (base_num,numstring)) base_num = float(base_num) # work out esd, if present. if esd: esd = float(esd[1:-1]) # no brackets if dad: # decimal point + digits esd = esd * (10 ** (-1* len(dad))) if exp: esd = esd * (10 ** (float(exp[1:]))) return base_num,esd @ For dREl operations we require that all numerical types actually appear as numerical types rather than strings. This function takes a datablock and a dictionary and converts all the datablock contents to numerical values according to the dictionary specifications. Note that as written we are happy to interpret a floating point string as an integer. We are therefore assuming that the value has been validated. <>= <> <> <> <> <> @ Instead of returning a value, we return a function that can be used to convert the values. This saves time reconstructing the conversion function for every value in a loop. <>= def convert_type(definition): """Convert value to have the type given by definition""" #extract the actual required type information container = definition['_type.container'] dimension = definition.get('_type.dimension',StarFile.StarList([])) structure = interpret_structure(definition['_type.contents']) if container == 'Single': #a single value to convert return convert_single_value(structure) elif container == 'List': #lots of the same value return convert_list_values(structure,dimension) elif container == 'Multiple': #no idea return None elif container in ('Array','Matrix'): #numpy array return convert_matrix_values(structure) return lambda a:a #unable to convert <>= def convert_single_value(type_spec): """Convert a single item according to type_spec""" if type_spec == 'Real': return float_with_esd if type_spec in ('Count','Integer','Index','Binary','Hexadecimal','Octal'): return int if type_spec == 'Complex': return complex if type_spec == 'Imag': return lambda a:complex(0,a) if type_spec in ('Code','Name','Tag'): #case-insensitive -> lowercase return lambda a:a.lower() return lambda a:a #can't do anything numeric @ Convert a whole DDLm list. A 'List' type implies a repetition of the types given in the 'type.contents' entry. We get all fancy and build a function to decode each entry in our input list. This function is then mapped over the List, and in the case of looped List values, it can be mapped over the dataname value as well. However, in the case of a single repetition, files are allowed to drop one level of enclosing brackets. We account for that here by detecting a one-element list and *not* mapping the conversion function. TODO: Note that we do not yet handle the case that we are supposed to convert to a Matrix, rather than a list. TODO: handle arbitrary dimension lists, rather than special-casing the character sequence '[1]'. <>= class convert_simple_list(object): """\ Callable object that converts values in a simple list according to the specified element structure. """ def __init__(self, structure): self.converters = [convert_single_value(tp) for tp in structure] return def __call__(self, element): if len(element) != len(self.converters): emsg = "Expected iterable of %i values, got %i." % ( (len(self.converters), len(element))) raise ValueError(emsg) rv = [f(e) for f, e in zip(self.converters, element)] return rv # End of class convert_single_value def convert_list_values(structure, dimension): """Convert the values according to the element structure given in [[structure]]""" # simple repetition if isinstance(structure, (unicode, str)): fcnv = convert_single_value(structure) # assume structure is a list of types else: fcnv = convert_simple_list(structure) rv = fcnv # setup nested conversion function when dimension differs from 1. if len(dimension) > 0 and int(dimension[0]) != 1: rv = lambda args : [fcnv(a) for a in args] return rv @ When storing a matrix/array value as a result of a calculation, we remove the numpy information and instead store as a StarList. The following routine will work transparently for either string or number-valued Star Lists, so we do not have to worry. <>= def convert_matrix_values(valtype): """Convert a dREL String or Float valued List structure to a numpy matrix structure""" # first convert to numpy array, then let numpy do the work try: import numpy except ImportError: return lambda a:a #cannot do it if valtype == 'Real': dtype = float elif valtype == 'Integer': dtype = int elif valtype == 'Complex': dtype = complex else: raise ValueError('Unknown matrix value type') fcnv = lambda a : numpy.asarray(a, dtype=dtype) return fcnv @ DDLm specifies List element composition using a notation of form 'cont(el,el,el...)' where 'cont' refers to a container constructor (list or matrix so far) and 'el' is a simple element type. If 'cont' is missing, the sequence of elements is a sequence of elements in a simple list. We have written a simple parser to interpret this. <>= def interpret_structure(struc_spec): """Interpret a DDLm structure specification""" from . import TypeContentsParser as t p = t.TypeParser(t.TypeParserScanner(struc_spec)) return getattr(p,"input")() <>= # A utility function to append to item values rather than replace them def update_value(base_dict,new_items): for new_key in new_items.keys(): if new_key in base_dict: base_dict[new_key].extend(new_items[new_key]) else: base_dict[new_key] = new_items[new_key] <>= #Transpose the list of lists passed to us def transpose(base_list): new_lofl = [] full_length = len(base_list) opt_range = range(full_length) for i in range(len(base_list[0])): new_packet = [] for j in opt_range: new_packet.append(base_list[j][i]) new_lofl.append(new_packet) return new_lofl # listify strings - used surprisingly often def listify(item): if isinstance(item,(unicode,str)): return [item] else: return item # given a list of search items, return a list of items # actually contained in the given data block def filter_present(namelist,datablocknames): return [a for a in namelist if a in datablocknames] # Make an item immutable, used if we want a list to be a key def make_immutable(values): """Turn list of StarList values into a list of immutable items""" if not isinstance(values[0],StarList): return values else: return [tuple(a) for a in values] @ Decorators. The following decorator keeps track of calls in order to detect recursion. We raise a special recursion error to allow the [[derive_item]] method to act accordingly. We also propagate the first-seen value of 'allow_defaults' recursively, so that the original call can control whether or not to use default values. Typically methods can be tried without, and then with, default values, to ensure that all possibilities for deriving the function are attempted first. <>= def track_recursion(in_this_func): """Keep an eye on a function call to make sure that the key argument hasn't been seen before""" def wrapper(*args,**kwargs): key_arg = args[1] if key_arg in wrapper.called_list: print('Recursion watch: %s already called %d times' % (key_arg,wrapper.called_list.count(key_arg))) raise CifRecursionError( key_arg,wrapper.called_list[:]) #failure if len(wrapper.called_list) == 0: #first time wrapper.stored_use_defaults = kwargs.get("allow_defaults",False) print('All recursive calls will set allow_defaults to ' + repr(wrapper.stored_use_defaults)) else: kwargs["allow_defaults"] = wrapper.stored_use_defaults wrapper.called_list.append(key_arg) print('Recursion watch: call stack: ' + repr(wrapper.called_list)) try: result = in_this_func(*args,**kwargs) except StarFile.StarDerivationError as s: if len(wrapper.called_list) == 1: #no more raise StarFile.StarDerivationFailure(wrapper.called_list[0]) else: raise finally: wrapper.called_list.pop() if len(wrapper.called_list) == 0: wrapper.stored_used_defaults = 'error' return result wrapper.called_list = [] return wrapper @ This uses the [[CifFile]] merge method to merge a list of filenames, with an initial check to determine DDL1/DDL2 merge style. In one case we merge save frames in a single block, in another case we merge data blocks. These are different levels. Note that the data block name is passed to specify the parts of each object to be merged, rather than the objects themselves (not doing this was a bug that was caught a while ago). <>= # merge ddl dictionaries. We should be passed filenames or CifFile # objects def merge_dic(diclist,mergemode="replace",ddlspec=None): dic_as_cif_list = [] for dic in diclist: if not isinstance(dic,CifFile) and \ not isinstance(dic,(unicode,str)): raise TypeError("Require list of CifFile names/objects for dictionary merging") if not isinstance(dic,CifFile): dic_as_cif_list.append(CifFile(dic)) else: dic_as_cif_list.append(dic) # we now merge left to right basedic = dic_as_cif_list[0] if "on_this_dictionary" in basedic: #DDL1 style only for dic in dic_as_cif_list[1:]: basedic.merge(dic,mode=mergemode,match_att=["_name"]) elif len(basedic.keys()) == 1: #One block: DDL2/m style old_block = basedic[basedic.keys()[0]] for dic in dic_as_cif_list[1:]: new_block = dic[dic.keys()[0]] basedic.merge(dic,mode=mergemode, single_block=[basedic.keys()[0],dic.keys()[0]], match_att=["_item.name"],match_function=find_parent) return CifDic(basedic) @ Find the main item from a parent-child list. We are asked to find the topmost parent in a ddl2 definition block containing multiple item.names. We use the insight that the parent item will be that item which is not in the list of children as well. If there are no item names, that means that we are dealing with something like a category -can they be merged?? <>= def find_parent(ddl2_def): if "_item.name" not in ddl2_def: return None if isinstance(ddl2_def["_item.name"],unicode): return ddl2_def["_item.name"] if "_item_linked.child_name" not in ddl2_def: raise CifError("Asked to find parent in block with no child_names") if "_item_linked.parent_name" not in ddl2_def: raise CifError("Asked to find parent in block with no parent_names") result = list([a for a in ddl2_def["_item.name"] if a not in ddl2_def["_item_linked.child_name"]]) if len(result)>1 or len(result)==0: raise CifError("Unable to find single unique parent data item") return result[0] @ \section{Cif Loop block class} With the removal (by PyCIFRW) of nested loops, this class is now unnecessary. It is now simply a pointer to StarFile.LoopBlock. <>= class CifLoopBlock(StarFile.LoopBlock): def __init__(self,data=(),**kwargs): super(CifLoopBlock,self).__init__(data,**kwargs) <>= #No documentation flags pycifrw-4.4.6/src/Makefile000066400000000000000000000033631452033532300154440ustar00rootroot00000000000000# Makefile for Python based Cif handling modules # Customizable variables: # # Instance of Python to be used for the yapps2.py script. PYTHON = python2 package: CifFile_module.py StarFile.py Parsers documentation # %.py : %.nw notangle $< > $@ # documentation: CifFile_module.nw YappsStarParser.nw StarFile.nw noweave -html -index -filter l2h CifFile_module.nw > CifFile.html noweave -html -index -filter l2h StarFile.nw > StarFile.html noweave -html -index -filter l2h YappsStarParser.nw > YappsStarParser.html noweave -html -index -filter l2h TypeContentsParser.nw > TypeContentsParser.html # Parsers: YappsStarParser_STAR2.py YappsStarParser_1_1.py YappsStarParser_1_0.py TypeContentsParser.py \ YappsStarParser_2_0.py # clean: rm -f *.pyc *.g rm -f YappsStarParser_*.py TypeContentsParser.py # Local helper variables: # # Command to execute the yapps2.py script. Note it sets the PYTHONPATH # environment variable as yapps requires its runtime to run. YAPPS2CMD = PYTHONPATH=. $(PYTHON) ./yapps3/yapps2.py YappsStarParser_1_0.py: YappsStarParser.nw notangle -R1.0_syntax YappsStarParser.nw > YappsStarParser_1_0.g $(YAPPS2CMD) YappsStarParser_1_0.g # YappsStarParser_1_1.py: YappsStarParser.nw notangle -R1.1_syntax YappsStarParser.nw > YappsStarParser_1_1.g $(YAPPS2CMD) YappsStarParser_1_1.g # YappsStarParser_2_0.py: YappsStarParser.nw notangle -RCIF2_syntax YappsStarParser.nw > YappsStarParser_2_0.g $(YAPPS2CMD) YappsStarParser_2_0.g # YappsStarParser_STAR2.py: YappsStarParser.nw notangle -RSTAR2_syntax YappsStarParser.nw > YappsStarParser_STAR2.g $(YAPPS2CMD) YappsStarParser_STAR2.g # TypeContentsParser.py: TypeContentsParser.nw notangle -RTypeContents_syntax TypeContentsParser.nw > TypeContentsParser.g $(YAPPS2CMD) TypeContentsParser.g pycifrw-4.4.6/src/Programs/000077500000000000000000000000001452033532300155715ustar00rootroot00000000000000pycifrw-4.4.6/src/Programs/README000066400000000000000000000013471452033532300164560ustar00rootroot00000000000000This directory contains small example programs showing some uses of PyCIFRW. Of interest: validate_cif.py Validate against DDL1/DDL2 dictionaries. For example: python validate_cif.py ../drel/testing/data/nacltest.cif -c -n cif_core.dic -u 2.3.1 will validate nacltest.cif using the information in cif_core.dic as distributed by the IUCr ftp site. loop_example.py Small program demonstrating how to pick particular columns from a loop add_spoke.py Add a hub-spoke structure to a CIF file by creating a 'hub' category and keys in spoke categories that refer to the hub category. output_asciidoc.py Convert a dictionary into an Ascii Doc file that can then be posted on the web. pycifrw-4.4.6/src/Programs/Web.README000066400000000000000000000011501452033532300171620ustar00rootroot00000000000000This directory, apart from a few example programs, also contains a simple web-server for validation. To install, first install PyCifRW. Following this: 1. install validate-process.py into your web server's CGI directory and give it the appropriate permissions. 2. install cifv_server.html into your server's tree in an appropriate place (this file is simply the form for entry of user data). 3. Put all CIF dictionaries into directory /usr/local/lib/cif. For correct naming, check the HTML source in cifv_server.html. Note that this web server has not been tested for almost a decade but should work. pycifrw-4.4.6/src/Programs/add_spoke.py000066400000000000000000000075631452033532300201070ustar00rootroot00000000000000# This program adds a dataname to every category that is a child # dataname of the nominated category for the provided dictionary # All spoke categories are then linked via the hub category. from __future__ import print_function from CifFile import CifDic def update_one_category(dic,cat_name,hub_id,obj_id,extra_text=""): """Add a dataname to category cat_name which is a child_item of category hub_id and an additional key for cat_name""" blockname = dic.block_from_catname(cat_name) hub_blockname = dic.block_from_catname(hub_id) hub_keyname = dic[hub_blockname]['_category_key.name'][0] def_text = "This dataname indicates which member of the " + hub_id.upper() def_text += \ """ category a member of this category belongs to. It does not need to be explicitly included in datafiles if the key for the """ + hub_id + \ """ category takes a single (or default) value. """ + extra_text new_bname = dic.add_definition(obj_id,blockname,def_text) dic[new_bname]['_name.linked_item_id'] = hub_keyname dic[new_bname]['_type.purpose'] = 'Link' # now update the category information as well current_keys = dic[blockname].get('_category_key.name',[]) dic[blockname]['_category_key.name'] = current_keys + ["_"+new_bname] dic[blockname].CreateLoop(['_category_key.name']) return new_bname def add_spoke(sem_dic,hub_cat,specific_cats = set(),extra_text=''): all_cats = set([a.get('_definition.id','').lower() for a in sem_dic if a.get('_definition.scope','Item'=='Category') and a.get('_definition.class','') != 'Head']) if specific_cats is None: specific_cats = all_cats actual_cats = (all_cats & set(specific_cats)) - set([hub_cat]) print('Will update categories in following list') print(repr(actual_cats)) for one_cat in actual_cats: print('Updating %s' % one_cat) new_bname = update_one_category(sem_dic,one_cat,hub_cat,hub_cat+'_id',extra_text) print('New definition:\n') print(str(sem_dic[new_bname])) def add_hub(indic,hub_cat,key_id,extra_text=''): """Add a hub category with hub key id """ def_text = \ """This category is a central category for logically connecting together a group of categories.""" blockname = indic.add_category(hub_cat) indic[blockname].overwrite = True indic[blockname]['_description.text'] = def_text indic[blockname]['_definition.class'] = 'Loop' indic[blockname]['_category_key.name'] = ['_'+hub_cat.lower()+"."+key_id] indic[blockname].CreateLoop(['_category_key.name']) # add the single entry for the key new_def_text = """This dataname must have a unique value for each distinct row in this category. As a default value is defined, it need not explicitly appear in datafiles unless there is more than entry in the category.""" new_def = indic.add_definition(key_id,hub_cat,new_def_text) indic[new_def]['_enumeration.default'] = "." def add_hub_spoke(indic,hub_cat,only_cats=None,force=False): """Edit to add a new hub category, with linked ids in all other categories, unless only_cats is specified""" sem_dic = CifDic(indic,grammar="2.0",do_minimum=True) if hub_cat.lower() not in sem_dic.cat_map.keys() or force==True: print(hub_cat + ' not found in dictionary, adding') add_hub(sem_dic, hub_cat, 'id') add_spoke(sem_dic,hub_cat,only_cats) outfile = indic + '.updated' outfile = open(outfile,"w") outfile.write(str(sem_dic)) return sem_dic if __name__ == '__main__': import sys if len(sys.argv)>2: indic = sys.argv[1] hub_cat = sys.argv[2].lower() if len(sys.argv)>3: all_cats = [a.lower() for a in sys.argv[3:]] else: all_cats = None new_dic = add_hub_spoke(indic,hub_cat,all_cats) else: print('Usage: add_spoke ...') pycifrw-4.4.6/src/Programs/cifv_server.html000066400000000000000000000051011452033532300207710ustar00rootroot00000000000000 CIF Validation web interface

CIF file validation server

CIF or dictionary file for validation: Is this file a DDL2 dictionary?
Dictionary/dictionaries to validate against:

*: Uses a DDL1 dictionary where the _type_construct attribute for _enumeration_range has been changed from (_sequence_minimum):((_sequence_maximum)?) to [A-Za-z0-9+%^#@-]+:[A-Za-z0-9+%^#@-]?. The as-written attribute value is not machine-readable and therefore produces a lot of validation warnings.

Background

This is an experimental web-based interface for validating CIF files using the PyCIFRW package described in J. Appl. Cryst. 39, 621---625. Using this interface, you should be able to:

  • Validate a DDL1-style data CIF against the listed DDL1 dictionaries;
  • Validate a DDL2-style data CIF against the listed DDL2 dictionaries;
  • Validate a DDL1-style data CIF against the listed DDL2 dictionaries;
  • Validate a DDL1/2 CIF dictionary against an appropriate DDL1/2 dictionary;

Please note that there is a file-size limit of 100K, and that files containing syntax errors will not currently produce an informative error report.

If you are able to produce an error message using a syntactically correct CIF file, or if you disagree with an assessment of block validity, please forward your comments and the error to jrh at anbf2 dot kek dot jp. pycifrw-4.4.6/src/Programs/loop_example.cif000066400000000000000000000010551452033532300207410ustar00rootroot00000000000000# An example cif file: we wish to output only a subset of # the following items. # data_some_stuff loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ge1 Ge 0.44769(7) 0.92488(4) 0.20378(2) 0.01230(15) Uani 1 1 d . . . Ge2 Ge 0.55025(7) 1.22809(4) 0.17280(2) 0.01193(15) Uani 1 1 d . . . pycifrw-4.4.6/src/Programs/loop_example.py000066400000000000000000000023611452033532300206310ustar00rootroot00000000000000# # An example of how to output a subset of looped items. # from __future__ import print_function import sys from CifFile import CifFile, CifBlock cf = CifFile("loop_example.cif")["some_stuff"] # open and parse our cif, #we want data block named "some_stuff". # --- Optional section # Check that all our data # items exist before attempting to access them needed_items = [ "_atom_site_label", "_atom_site_type_symbol", "_atom_site_fract_x", "_atom_site_fract_y", "_atom_site_fract_z"] loopkeys = cf.GetLoopNames("_atom_site_label") #get co-looped names if len(filter(lambda a,b=loopkeys:a not in b, needed_items)) != 0: print("Error: one or more items missing from atom_site_label loop") sys.exit() # # ----- End of optional section nb = CifBlock() # create a new block map(lambda a:nb.AddItem(a,cf[a]),needed_items) #set new values nb.CreateLoop(needed_items) # create the loop df = CifFile() # create a new cif object df.NewBlock("changed",nb) # and add our new block outfile = open("updated.cif",'w') #open a file to write to outfile.write (df.WriteOut(comment="# This file has been updated")) pycifrw-4.4.6/src/Programs/output_asciidoc.py000066400000000000000000000236021452033532300213440ustar00rootroot00000000000000# A program to produce an Ascii-doc ready presentation of a CIF dictionary # from CifFile import CifDic,CifFile from CifFile.StarFile import CIFStringIO import cStringIO,os,re def make_asciidoc(indic): """Make a nice asciidoc document from a CIF dictionary""" template_files = {} base_directory = os.path.dirname(indic) #for later sem_dic = CifDic(indic,grammar="2.0",do_imports="Contents",do_dREL=False) dep_dics = analyse_deps(sem_dic,in_directory=base_directory) blockorder = sem_dic.get_full_child_list() outstring = CIFStringIO() categories = sem_dic.get_categories() # The first block is the one with the dictionary information top_block = sem_dic.master_block dicname = top_block['_dictionary.title'] dicversion = top_block['_dictionary.version'] dicdate = top_block['_dictionary.date'] dicdes = prepare_text(top_block['_description.text']) outstring.write(":toc-placement: manual\n") outstring.write(":toc:\n") outstring.write("= " + dicname + "\n") outstring.write(":date: " + dicdate + "\n") outstring.write(":version: " + dicversion + "\n\n") outstring.write(dicdes + "\n\n") if len(dep_dics)>0: outstring.write("This dictionary builds on definitions found in ") for pos,one_dic in enumerate(dep_dics): outstring.write(one_dic.master_block["_dictionary.title"]) if pos < len(dep_dics)-2: outstring.write(", ") elif pos == len(dep_dics)-2: outstring.write(" and ") else: outstring.write(".") outstring.write("\n\n") outstring.write("Generated from %s, version {version}\n\n" % indic) outstring.write(""" Categories that may have more than one row are called loop categories. Datanames making up the keys for these categories have a dot suffix.""") outstring.write("\n\n"); outstring.write("toc::[]\n") #only works if toc2 removed # store a list of ids for us to reference later section_ids = map(make_id,blockorder[1:]) for adef in blockorder[1:]: onedef = sem_dic[adef] def_type = onedef.get('_definition.scope','Item') def_text = onedef.get('_description.text','Empty') out_def_header = def_header = onedef.get('_definition.id','None') def_id = make_id(def_header) aliases = onedef.get('_alias.definition_id',[]) cat_id = onedef.get('_name.category_id',None) if def_header in aliases: aliases.remove(def_header) alternates = onedef.get('_enumeration_set.state',[]) alt_defs = [prepare_text(a,section_ids) for a in onedef.get('_enumeration_set.detail',[])] if len(alt_defs) != len(alternates): # definitions omitted as obvious? alt_defs = [None]*len(alternates) # Any examples we should know about? examples = onedef.get('_description_example.case',[]) example_explanation = onedef.get('_description_example.detail',[]) if len(example_explanation) != len(examples): # no explanations example_explanation = ['']*len(examples) all_examples = zip(examples,example_explanation) if def_type == 'Category': outstring.write("[[%s]]\n== " % def_id) current_cat = def_header out_def_header = def_header.upper() elif def_type == 'Item': if cat_id.lower() != current_cat.lower(): #from an external source # find external source dic_source = locate_category(dep_dics,cat_id) outstring.write("\n== " + cat_id.upper() + " (Original category from: %s) \n" % dic_source) outstring.write("This category is defined in external dictionary %s\n" % dic_source) current_cat = cat_id outstring.write("[[%s]]\n=== " % def_id) if is_key(sem_dic,def_header): out_def_header = def_header + r"•" else: continue outstring.write(out_def_header + "\n") if def_text == 'Empty': #check for template def_text = get_template_text(onedef,indic,template_files) else: def_text = prepare_text(def_text,section_ids) outstring.write("\n"+def_text+"\n") # further information for item definitions if len(alternates)>0: # check for default default = onedef.get('_enumeration.default',None) outstring.write("\n.Possible values") if default is not None: outstring.write('(default in bold)') outstring.write(":\n\n[horizontal]\n*****\n") for n,d in zip(alternates,alt_defs): if n == default: outstring.write("*"+vb_text(n)+"*") else: outstring.write(vb_text(n)) outstring.write("::\n\n") if d is not None: outstring.write(d+"\n") outstring.write("*****\n") if len(aliases)>0: outstring.write("\n.Aliases\n*****\n") for a in aliases: outstring.write("`"+a+"` +\n") outstring.write("*****\n") if len(all_examples)>0: for e,caption in all_examples: outstring.write("\n.Example:%s\n----\n" % prepare_text(caption)) # Catch actual values by formatting them first if def_type == 'Item': #only deal with single values onedef.format_value(e,outstring) else: outstring.write(e) outstring.write("\n----\n\n") outfile = open(indic+".adoc","w") outfile.write(outstring.getvalue()) def prepare_text(textstring,link_ids=[]): """Transform text for better presentation""" # Make sure paragraphs are not set verbatim outstring = re.sub(r"\n +",r"\n",textstring.strip()) # Try and catch some greek letters outstring = re.sub(r"\\alpha",r"α",outstring) outstring = re.sub(r"\\\\a",r"α",outstring) outstring = re.sub(r"\\a",r"α",outstring) outstring = re.sub(r"\\b",r"β",outstring) outstring = re.sub(r"\\\\q",r"θ",outstring) outstring = re.sub(r"\\q",r"θ",outstring) outstring = re.sub(r"\\l",r"λ",outstring) outstring = re.sub(r"\\\\m",r"μ",outstring) outstring = re.sub(r"\\\\n",r"ν",outstring) outstring = re.sub(r"\\n",r"ν",outstring) # Subscripting should just work # Assume underscores signal a dataname and format as literal # as well as linking outstring = re.sub(r"([\s(,]|^)(_[A-Za-z0-9.%_-]+)",match_to_id,outstring) # Assume that single apostrophes become double outstring = re.sub(r"'s",r"\'s",outstring) outstring = re.sub(r"'([\S])'",r'"\1"',outstring) # Also catch constructions of the form "*_" and "*_" outstring = re.sub(r"(\*_[\w]+|[\w]+_\*)",r"`\1`",outstring) # Asterisks are probably reciprocal space, not emphasis outstring = re.sub(r"\*(?!_)",r"\*",outstring) return outstring def match_to_id(one_match): """ Used by prepare_text to format cross-references correctly""" to_id = make_id(one_match.group(2)) return one_match.group(1)+"xref:"+to_id+"[`"+one_match.group(2)+"`]" def vb_text(textstring): """Escape characters that might be interpreted by asciidoc""" import re outstring = re.sub(r"~(.+)",r"\~\1",textstring) return "+" + outstring + "+" def make_id(textstring): """Convert the provided text into an ID for cross-referencing. Substitute all non-alphanumerics with underscore""" outstring = re.sub(r"\W","_",textstring) return outstring def is_key(dic,name): """Check whether or not name is a key in its category""" cat_name = dic[name]['_name.category_id'] cat_block = dic.get(cat_name) if cat_block is not None: cat_keys = cat_block.get('_category_key.name',[]) single_key = cat_block.get('_category.key_id','') return name in cat_keys or name == single_key print 'Warning: no block found for %s' % cat_name return False def get_template_text(onedef,mainfilename,template_cache={}): """Return some text stating that the definition comes from a template""" import os.path def_text = 'Empty' if onedef.has_key('_import.get'): filename = onedef['_import.get'][0]['file'] blockname = onedef['_import.get'][0]['save'] if filename not in template_cache: basename = os.path.join(os.path.dirname(mainfilename),filename) template_cache[filename] = CifFile(basename,grammar="2.0") def_text = '(Generic definition) '+ prepare_text(template_cache[filename][blockname]['_description.text']) else: print 'No import found' return def_text def analyse_deps(indic,in_directory="."): """Determine which dictionaries this builds on by looking for imports in the top category""" import os cats = indic.get_categories() head_cat = [a for a in cats if indic[a].get('_definition.class',None)=='Head'][0] imports = indic[head_cat].get('_import.get') if imports is None: return [] full_imports = [d['file'] for d in imports if d.get("mode") == 'Full'] return [CifDic(os.path.join(in_directory,i),grammar="2.0",do_minimum=True) for i in full_imports] def locate_category(diclist,catname): """Find out which dictionary has catname as a category""" found_id = [d for d in diclist if catname.lower() in d.get_categories()] found_id = [d.master_block['_dictionary.title'] for d in found_id] if len(found_id)==1: return found_id[0] elif len(found_id) == 0: return 'External category not found' else: return 'Ambiguous external dictionary' if __name__ == "__main__": import sys if len(sys.argv) > 1: indic = sys.argv[1] final_doc = make_asciidoc(indic) else: print 'Usage: output_asciidoc . Output file will be .adoc' pycifrw-4.4.6/src/Programs/process-validate.py000077500000000000000000000034341452033532300214170ustar00rootroot00000000000000#!/usr/bin/env python # This script processes the input from the web form requesting validation # against one or more CIF dictionaries from __future__ import print_function import CifFile import validate_cif import tempfile import cgi import os import cgitb; cgitb.enable() # for debugging # output header print("Content-Type: text/html\n\n") formdata = cgi.FieldStorage() # some constants dic_directory = "/usr/local/lib/cif/" input_cif = formdata["cif_file"] if input_cif.file: filename = input_cif.filename else: filename = "" is_dic = formdata.has_key("is_dic") input_dics = formdata.getlist("dic_list") # Save file data to temporary file tmpfile = tempfile.mkstemp()[1] jj = open(tmpfile,"w") jj.write(input_cif.file.read()) jj.close() try: cf = CifFile.ReadCif(tmpfile,scantype="flex") os.remove(tmpfile) except CifFile.StarFile.StarError: os.remove(tmpfile) import sys print("

File reading error

") print("

File %s appears to have one or more syntax errors

" % input_cif.filename) print("

The detailed error message is as follows:

")
    etype,eval,trace = sys.exc_info()
    unsafe_str = str(eval)
    unsafe_str = unsafe_str.replace("&","&")
    unsafe_str = unsafe_str.replace("<","<")
    safe_str = unsafe_str.replace(">",">")
    print(safe_str)
    print("
") except: os.remove(tmpfile) print("Unspecified error reading file %s. This is most likely a CIF syntax error.") # Now do the validation... else: diclist = map(lambda a:os.path.join(dic_directory,a),input_dics) merged_dics = CifFile.merge_dic(diclist) validate_cif.output_header(True,filename,input_dics) print(CifFile.validate_report(CifFile.Validate(cf,dic= merged_dics,isdic=is_dic),use_html=True)) validate_cif.output_footer(True) pycifrw-4.4.6/src/Programs/star2_to_cif2.py000066400000000000000000000055331452033532300206110ustar00rootroot00000000000000""" Convert a data/dictionary file in STAR2 to CIF2 format. STAR2 and CIF2 differ most markedly in their compound data value delimiters (comma and whitespace respectively). We read in the file using STAR2 grammar, then output with CIF2 grammar. Two optional files may be provided, one giving a top-level comment, and another the descriptive text for the dictionary. """ from __future__ import print_function from CifFile import ReadCif,CifDic import time def do_conversion(infile,outfile,desc=None,comment=None): startread = time.clock() incif = ReadCif(infile,grammar="STAR2") print('Finished reading %s in %f seconds' % (infile,time.clock() - startread)) try: incif = CifDic(incif,do_minimum=True) except: print('Failed to read as CIF dictionary') incif.set_grammar("2.0") incif.standard = 'Dic' incif.SetTemplate("dic_template.dic") if comment is None: comment_header = \ """############################################################################### # # # CIF Dictionary # # -------------- # # # # CIF data definitions in DDLm format. # # # ################################################################################ """ else: comment_header = open(comment).read() if desc is not None: incif.master_block.overwrite=True incif.master_block['_description.text'] = open(desc).read() incif.master_block.overwrite=False # print('Master template: {!r}'.format(incif.dic_as_cif.master_template)) print('check: {!r}'.format(incif.recurse_child_list('enumeration'))) of = open(outfile,"w") of.write(incif.WriteOut(comment=comment_header,saves_after='_description.text')) of.close() print('Finished writing %s in %f seconds' % (outfile,time.clock() - startread)) if __name__ == "__main__": import sys comment_file = None description_file = None if len(sys.argv)<2 or len(sys.argv)>4: print('Usage: python star2_to_cif2.py infile description_file comment_file') print(""" should be in STAR2 format. The output file will be +'.cif2' Optional description_file contains a description for the dictionary, and optional comment_file contains a comment for the dictionary header.""") infile = sys.argv[1] outfile = infile + '.cif2' if len(sys.argv)>2: description_file = sys.argv[2] if len(sys.argv)>3: comment_file = sys.argv[3] do_conversion(infile,outfile,desc=description_file,comment=comment_file) pycifrw-4.4.6/src/Programs/syd_example.py000066400000000000000000000032641452033532300204620ustar00rootroot00000000000000# Example python program: as close to ciftbx as we can make it from __future__ import print_function from CifFile import CifDic, ValidCifFile, ValidCifError, CifError #import definitions from CifFile import get_number_with_esd import sys #to finish early # change the following as required by your installation test_dic = "../dictionaries/cif_core.dic" test_data = "../drel/testing/data/nacltest.cif" # open our dictionary try: my_dict = CifDic(test_dic) except IOError: print("Cannot open " + test_dic) sys.exit() # open our CIF try: my_cif = ValidCifFile(datasource=test_data,dic=my_dict)#read our CIF file except IOError: print("Cannot open " + test_data) sys.exit() except ValidCifError as error_message: print(test_data + " failed validity checks:") print(error_message) sys.exit() except CifError as error_message: print("Syntax error in " + test_data +":") print(error_message) sys.exit() # get the first blockname my_data_block = my_cif.first_block() # get some data cela,siga = get_number_with_esd(my_data_block["_cell_length_a"])#cell dimension name = my_data_block["_symmetry_cell_setting"] #cell setting # get a random data name which is not one of the above allnames = my_data_block.keys() allnames.remove("_cell_length_a") allnames.remove("_symmetry_cell_setting") data = my_data_block[allnames[0]] # to print, don't need to check type print("%s %s" % (allnames[0],data)) # loop atom sites names = my_data_block["_atom_site_label"] xsxs = my_data_block["_atom_site_fract_x"] as_numbers = map(get_number_with_esd,xsxs) processed = zip(names,as_numbers) for label, data in processed: print("%s %f " % (label,data[0])) pycifrw-4.4.6/src/Programs/syd_example_2.py000066400000000000000000000017231452033532300207010ustar00rootroot00000000000000# Example python program: native use from __future__ import print_function from CifFile import ValidCifFile,CifDic #import definitions # change the following as required by your installation test_dic = "../dictionaries/cif_core.dic" test_data = "../drel/testing/data/nacltest.cif" # only proceed if CifFile is valid my_cif = ValidCifFile(datasource=test_data,dic=CifDic(test_dic)) # get the first blockname my_data_block = my_cif.first_block() # get some data cela = my_data_block["_cell_length_a"] #cell dimension name = my_data_block["_symmetry_cell_setting"] #cell setting allnames = my_data_block.keys() # get a random data name which may be one of the above data = my_data_block[allnames[0]] # to print, don't need to check type print("%s %s" % (allnames[0],data)) # loop atom sites names = my_data_block["_atom_site_label"] xsxs = my_data_block["_atom_site_fract_x"] processed = zip(names,xsxs) for label, data in processed: print("%s %s" % (label,data)) pycifrw-4.4.6/src/Programs/type_test.cif000066400000000000000000000013571452033532300203020ustar00rootroot00000000000000#CIF1.1 # A CIF file for validity testing. One block contains a series of # invalidly-typed items as per the supplied DDL1 dictionary file # The other block contains a report which any validity checking # program should be able to produce on request. data_invalid_type_block _test_reference_block_id invalid_type_block _test_construct_character 'there is nothing wrong with this' # this data item should be a number _test_construct_number 453K # there is no time type in DDL1 or 2 _test_construct_time 15:34 data_invalid_type_block_report _test_result_block_id invalid_type_block _test_result_validity invalid _test_result_fail_item_name '_test_number' _test_result_fail_type 'Value construction' _test_result_fail_item_value 453K pycifrw-4.4.6/src/Programs/validate_cif.py000066400000000000000000000145561452033532300205700ustar00rootroot00000000000000# A program to check CIFs against dictionaries. # # Usage: validate_cif [-d dictionary_dir] -f dictionary file cifname # # We need option parsing: from __future__ import print_function from __future__ import unicode_literals from __future__ import division from __future__ import absolute_import # Python 2,3 compatibility try: from urllib2 import urlopen # for arbitrary opening from urllib.parse import url2pathname except: from urllib.request import urlopen,url2pathname # Option parsing from optparse import OptionParser # We need our cif library: import CifFile import os import urllib # # return a CifFile object from an FTP location def cif_by_ftp(ftp_ptr,store=True,directory="."): # print "Opening %s" % ftp_ptr if store: new_fn = os.path.split(url2pathname(ftp_ptr))[1] target = os.path.abspath(os.path.join(directory,new_fn)) if target != ftp_ptr: response = urlopen(ftp_ptr) contents = response.read() open(target,"wb").write(contents) print("Stored %s as %s" % (ftp_ptr,target)) print('Reading ' + target) ret_cif = CifFile.CifFile(target) else: ret_cif = CifFile.ReadCif(ftp_ptr) return ret_cif # get a canonical CIF dictionary given name and version # we use the IUCr repository file, perhaps stored locally def locate_dic(dicname,dicversion,regloc="cifdic.register",store_dir = "."): register = cif_by_ftp(regloc,directory=store_dir) good_gen = register["validation_dictionaries"] dataloop = good_gen.GetLoop("_cifdic_dictionary.version") matches = [a for a in dataloop if getattr(a,"_cifdic_dictionary.name")==dicname and \ getattr(a,"_cifdic_dictionary.version")==dicversion] if len(matches)==0: print( "Unable to find any matches for %s version %s" % (dicname,dicversion)) return "" elif len(matches)>1: print( "Warning: found more than one candidate, choosing first.") print( map(str,matches)) return getattr(matches[0],"_cifdic_dictionary.URL") # the location def parse_options(): # define our options op = OptionParser(usage="%prog [options] ciffile", version="%prog 0.7") op.add_option("-d","--dict_dir", dest = "dirname", default = ".", help = "Directory where locally stored dictionaries are located") op.add_option("-f","--dict_file", dest = "dictnames", action="append", help = "A dictionary name stored locally") op.add_option("-u","--dict-version", dest = "versions", action="append", help = "A dictionary version") op.add_option("-n","--name", dest = "iucr_names",action="append", help = "Dictionary name as registered by IUCr") op.add_option("-s","--store", dest = "store_flag",action="store_true", help = "Store this dictionary locally", default=True) op.add_option("-c","--canon-reg", dest = "registry",action="store_const", const = "ftp://ftp.iucr.org/pub/cifdics/cifdic.register", help = "Fetch and use canonical dictionary registry from IUCr") op.add_option("-m","--markup", dest = "use_html",action="store_true", help = "Output result in HTML",default=False) op.add_option("-t","--is_dict", dest = "dict_flag", action="store_true",default=False, help = "CIF file should be validated as a CIF dictionary") op.add_option("-r","--registry-loc", dest = "registry", default = "file:cifdic.register", help = "Location of global dictionary registry (see also -c option)") (options,args) = op.parse_args() # our logic: if we are given a dictionary file using -f, the dictionaries # are all located locally; otherwise, they are all located externally, and # we use the IUCr register to locate them. # create the dictionary file names import sys if len(sys.argv) <= 1: print( "No arguments given: use option --help to get a help message\n") exit return options,args def execute_with_options(options,args): if options.dictnames: diclist = list(map(lambda a:os.path.join(options.dirname,a),options.dictnames)) print( "Using following local dictionaries to validate:") for dic in diclist: print( "%s" % dic) fulldic = CifFile.CifFile_module.merge_dic(diclist,mergemode='overlay') else: # print( "Locating dictionaries using registry at %s" % options.registry) dics = zip(options.iucr_names,options.versions) dicurls = map(lambda a:locate_dic(a[0],a[1],regloc=options.registry,store_dir=options.dirname),dics) diccifs = map(lambda a:cif_by_ftp(a,options.store_flag,options.dirname),dicurls) fulldic = CifFile.CifFile_module.merge_dic(diccifs) diclist = dicurls # for use in reporting later # open the cif file cf = CifFile.CifFile(args[0],grammar="auto") output_header(options.use_html,args[0],diclist) cc = CifFile.Validate(cf,dic= fulldic,isdic=options.dict_flag) print( CifFile.validate_report(cc,use_html=options.use_html)) output_footer(options.use_html) # # Headers and footers for HTML/ASCII output # def output_header(use_html,filename,dictionaries): prog_info = "Validate_cif version 0.7, Copyright ANSTO 2005-2020\n" if use_html: print( "PyCIFRW validation report") print( '") print( "

Validation results for %s

" % filename) print( "

Validation performed by %s

" % prog_info) print( "

Dictionaries used:

    ") for one_dic in dictionaries: print( "
  • %s" % one_dic) print( "
") else: print( "Validation results for %s\n" % filename) print( "Validation performed by %s" % prog_info) print( "File validated against following dictionaries:") for one_dic in dictionaries: print( " %s" % one_dic) def output_footer(use_html): if use_html: print( "") def main (): execute_with_options(*parse_options()) if __name__ == "__main__": main() pycifrw-4.4.6/src/Programs/validity_test.dic000066400000000000000000000155471452033532300211520ustar00rootroot00000000000000# A DDL1 dictionary file for validity checking. The item names # defined here are used for two purposes; one set of names are # used in constructing valid/invalid blocks to be tested, and # the other set is used to construct a test report block. A # program is considered to correctly validate a CIF if it is # able to produce an equivalent report CIF block to that contained # together with the incorrectly constructed block data_on_this_dictionary _dictionary_name cif_validity_test.dic _dictionary_version 0.1 _dictionary_update 2005-09-07 _dictionary_history ; 2005-09-07 Initial draft J.R. Hester ; data_test_reference_[test] _name '_test_reference_[test]' _category category_overview _type null _definition ; Items in this category are used to describe the background of the validity test, and to link the test block with the report block. ; data_test_reference_block_id _name '_test_reference_block_id' _category test_reference _type char _list no _definition ; This id is used to link the block to be tested for validity with the report block. It should therefore be unique within the space of invalid blocks for checking. ; data_test_reference_history _name '_test_reference_history' _category test_reference _type char _list both _definition 'Description of changes to the test block' data_test_reference_background _name '_test_reference_background' _category test_reference _type char _list no _definition ; A description of the motivation for a test and the logic behind the construction of the invalid test block. ; data_test_construct_[test] _name '_test_contruct_[test]' _category category_overview _type null _definition ; _test_construct contains item names which can be used in constructing simple tests. Validity checking software should be able to validate against the definitions in this category and produce a report conforming to the definitions in the _test_report category ; data_test_construct_character _name '_test_construct_character' _category test_construct _type char _list both _definition ; A character type data item. There seems to be no way to construct a non-conformant item in a syntactically correct CIF. ; data_test_construct_number _name '_test_construct_number' _category test_construct _type numb _list both _type_conditions none _definition ; A plain number with no esd appended ; data_test_construct_number_esd _name '_test_construct_number_esd' _category test_construct _type numb _list both _type_conditions esd _definition ; A plain number with or without esd appended ; data_test_construct_enumeration _name '_test_construct_enumeration' _category test_construct _type char _list both loop_ _enumeration _enumeration_detail ABC 'first letters' 123 'first numbers' 'do re mi' 'first notes' 'Jan Feb' 'first months' _definition ; An enumerated data item ; data_test_construct_type_construct _name '_test_construct_type_construct' _category test_construct _type numb _type_construct '( *-?[0-9]+)' _list both _definition ; An item with an explicit type construct, in this case cribbed from the MS dictionary. We may need to add a number of these for comprehensive testing. ; data_test_construct_enumeration_range _name '_test_construct_enumeration_range' _category test_construct _type char _list both _enumeration_range -2:11.7 _definition ; A data item with a specified range ; data_test_result_[test] _name '_test_result_[test]' _category category_overview _type null _definition ; Items in this category describe the results of validity tests. A conformant validity checking program should use these items to produce a CIF block identical to that provided with the invalid test block. ; data_test_result_block_id _name '_test_result_block_id' _category test_result _type char _definition ; This id should be identical to the _test_reference_block_id of the invalid CIF block to which this test result corresponds. ; data_test_result_validity _name '_test_result_validity' _category test_result _type char loop_ _enumeration _enumeration_detail valid 'No invalid items or structures found' invalid 'One or more invalid items or structures present' _definition ; This item describes whether or not the validity checking program found any errors in the test block ; data_test_result_missing_name _name '_test_result_missing_name' _category test_result _type char _list both _definition ; A list of item names which were not found in the dictionary. Note that item names which are not present in the dictionary do not invalidate a data block. ; data_test_result_fail_item_name _name '_test_result_fail_item_name' _category test_result _type char _list both _definition ; The name of a data item which has an invalid value or is incorrectly placed in the data block ; data_test_result_fail_item_value _name '_test_result_fail_item_value' _category test_result _type char _list both _definition ; If the validity error relates to an item value, the value of the invalid item ; data_test_result_fail_type _name '_test_result_fail_type' _category test_result _type char _list both loop_ _enumeration _enumeration_detail 'Value construction' ; The value does not conform to the construction specified in the dictionary or DDL1 file ; 'Value range' 'Value outside specified range' 'Value enumeration' 'Value not in enumeration set' 'Esd appended' 'Esd appended when not allowed' pycifrw-4.4.6/src/Programs/valtest.tar000066400000000000000000000500001452033532300177560ustar00rootroot00000000000000README0000644000175000001440000000053210307201247010434 0ustar jrhusersThis directory contains a test implementation of a test suite for CIF validity. The idea is that all tests are provided as CIF files, with (at least) two blocks; one block contains one or more invalid items relative to a DDL dictionary of test item names; and the other block contains a list of what the validaty checking program should output. type_test.cif0000644000175000001440000000136510307222361012264 0ustar jrhusers#CIF1.1 # A CIF file for validity testing. One block contains a series of # invalidly-typed items as per the supplied DDL1 dictionary file # The other block contains a report which any validity checking # program should be able to produce on request. data_invalid_type_block _test_reference_block_id invalid_type_block _test_construct_character 'there is nothing wrong with this' # this data item should be a number _test_construct_number 453K # there is no time type in DDL1 or 2 _test_construct_time 15:34 data_invalid_type_block_report _test_result_block_id invalid_type_block _test_result_validity invalid _test_result_fail_item_name '_test_number' _test_result_fail_type 'Non-number format number' _test_result_fail_item_value 453K validity_test.dic0000644000175000001440000001554710307524633013144 0ustar jrhusers# A DDL1 dictionary file for validity checking. The item names # defined here are used for two purposes; one set of names are # used in constructing valid/invalid blocks to be tested, and # the other set is used to construct a test report block. A # program is considered to correctly validate a CIF if it is # able to produce an equivalent report CIF block to that contained # together with the incorrectly constructed block data_on_this_dictionary _dictionary_name cif_validity_test.dic _dictionary_version 0.1 _dictionary_update 2005-09-07 _dictionary_history ; 2005-09-07 Initial draft J.R. Hester ; data_test_reference_[test] _name '_test_reference_[test]' _category category_overview _type null _definition ; Items in this category are used to describe the background of the validity test, and to link the test block with the report block. ; data_test_reference_block_id _name '_test_reference_block_id' _category test_reference _type char _list no _definition ; This id is used to link the block to be tested for validity with the report block. It should therefore be unique within the space of invalid blocks for checking. ; data_test_reference_history _name '_test_reference_history' _category test_reference _type char _list both _definition 'Description of changes to the test block' data_test_reference_background _name '_test_reference_background' _category test_reference _type char _list no _definition ; A description of the motivation for a test and the logic behind the construction of the invalid test block. ; data_test_construct_[test] _name '_test_contruct_[test]' _category category_overview _type null _definition ; _test_construct contains item names which can be used in constructing simple tests. Validity checking software should be able to validate against the definitions in this category and produce a report conforming to the definitions in the _test_report category ; data_test_construct_character _name '_test_construct_character' _category test_construct _type char _list both _definition ; A character type data item. There seems to be no way to construct a non-conformant item in a syntactically correct CIF. ; data_test_construct_number _name '_test_construct_number' _category test_construct _type numb _list both _type_conditions none _definition ; A plain number with no esd appended ; data_test_construct_number_esd _name '_test_construct_number_esd' _category test_construct _type numb _list both _type_conditions esd _definition ; A plain number with or without esd appended ; data_test_construct_enumeration _name '_test_construct_enumeration' _category test_construct _type char _list both loop_ _enumeration _enumeration_detail ABC 'first letters' 123 'first numbers' 'do re mi' 'first notes' 'Jan Feb' 'first months' _definition ; An enumerated data item ; data_test_construct_type_construct _name '_test_construct_type_construct' _category test_construct _type numb _type_construct '( *-?[0-9]+)' _list both _definition ; An item with an explicit type construct, in this case cribbed from the MS dictionary. We may need to add a number of these for comprehensive testing. ; data_test_construct_enumeration_range _name '_test_construct_enumeration_range' _category test_construct _type char _list both _enumeration_range -2:11.7 _definition ; A data item with a specified range ; data_test_result_[test] _name '_test_result_[test]' _category category_overview _type null _definition ; Items in this category describe the results of validity tests. A conformant validity checking program should use these items to produce a CIF block identical to that provided with the invalid test block. ; data_test_result_block_id _name '_test_result_block_id' _category test_result _type char _definition ; This id should be identical to the _test_reference_block_id of the invalid CIF block to which this test result corresponds. ; data_test_result_validity _name '_test_result_validity' _category test_result _type char loop_ _enumeration _enumeration_detail valid 'No invalid items or structures found' invalid 'One or more invalid items or structures present' _definition ; This item describes whether or not the validity checking program found any errors in the test block ; data_test_result_missing_name _name '_test_result_missing_name' _category test_result _type char _list both _definition ; A list of item names which were not found in the dictionary. Note that item names which are not present in the dictionary do not invalidate a data block. ; data_test_result_fail_item_name _name '_test_result_fail_item_name' _category test_result _type char _list both _definition ; The name of a data item which has an invalid value or is incorrectly placed in the data block ; data_test_result_fail_item_value _name '_test_result_fail_item_value' _category test_result _type char _list both _definition ; If the validity error relates to an item value, the value of the invalid item ; data_test_result_fail_type _name '_test_result_fail_type' _category test_result _type char _list both loop_ _enumeration _enumeration_detail 'Value construction' ; The value does not conform to the construction specified in the dictionary or DDL1 file ; 'Value range' 'Value outside specified range' 'Value enumeration' 'Value not in enumeration set' 'Esd appended' 'Esd appended when not allowed' pycifrw-4.4.6/src/StarFile.nw000066400000000000000000004603731452033532300160730ustar00rootroot00000000000000<>= __copyright = """ PYCIFRW License Agreement (Python License, Version 2) ----------------------------------------------------- 1. This LICENSE AGREEMENT is between the Australian Nuclear Science and Technology Organisation ("ANSTO"), and the Individual or Organization ("Licensee") accessing and otherwise using this software ("PyCIFRW") in source or binary form and its associated documentation. 2. Subject to the terms and conditions of this License Agreement, ANSTO hereby grants Licensee a nonexclusive, royalty-free, world-wide license to reproduce, analyze, test, perform and/or display publicly, prepare derivative works, distribute, and otherwise use PyCIFRW alone or in any derivative version, provided, however, that this License Agreement and ANSTO's notice of copyright, i.e., "Copyright (c) 2001-2014 ANSTO; All Rights Reserved" are retained in PyCIFRW alone or in any derivative version prepared by Licensee. 3. In the event Licensee prepares a derivative work that is based on or incorporates PyCIFRW or any part thereof, and wants to make the derivative work available to others as provided herein, then Licensee hereby agrees to include in any such work a brief summary of the changes made to PyCIFRW. 4. ANSTO is making PyCIFRW available to Licensee on an "AS IS" basis. ANSTO MAKES NO REPRESENTATIONS OR WARRANTIES, EXPRESS OR IMPLIED. BY WAY OF EXAMPLE, BUT NOT LIMITATION, ANSTO MAKES NO AND DISCLAIMS ANY REPRESENTATION OR WARRANTY OF MERCHANTABILITY OR FITNESS FOR ANY PARTICULAR PURPOSE OR THAT THE USE OF PYCIFRW WILL NOT INFRINGE ANY THIRD PARTY RIGHTS. 5. ANSTO SHALL NOT BE LIABLE TO LICENSEE OR ANY OTHER USERS OF PYCIFRW FOR ANY INCIDENTAL, SPECIAL, OR CONSEQUENTIAL DAMAGES OR LOSS AS A RESULT OF MODIFYING, DISTRIBUTING, OR OTHERWISE USING PYCIFRW, OR ANY DERIVATIVE THEREOF, EVEN IF ADVISED OF THE POSSIBILITY THEREOF. 6. This License Agreement will automatically terminate upon a material breach of its terms and conditions. 7. Nothing in this License Agreement shall be deemed to create any relationship of agency, partnership, or joint venture between ANSTO and Licensee. This License Agreement does not grant permission to use ANSTO trademarks or trade name in a trademark sense to endorse or promote products or services of Licensee, or any third party. 8. By copying, installing or otherwise using PyCIFRW, Licensee agrees to be bound by the terms and conditions of this License Agreement. """ @ \section{Introduction} This file implements a general STAR reading/writing utility. The basic objects ([[StarFile/StarBlock]]) read and write syntactically correct STAR files including save frames. The [[StarFile]] class is initialised with either no arguments (a new STAR file) or with the name of an already existing STAR file. Data items are accessed/changed/added using the python mapping type ie to get [[dataitem]] you would type [[value = cf[blockname][dataitem]]]. Note also that a StarFile object can be accessed as a mapping type, ie using square brackets. Most mapping operations have been implemented (see below). We define a generic BlockCollection class that both CifFiles and StarFiles are subclasses of. It is also used when the user requests a collection of blocks from a StarFile. The LoopBlock class used to be the root class of StarBlocks and all loop blocks for recursive handling of nested loops, but with removal of nested loop support it is simpler to model a StarBlock as a collection of dataitems with additional information specifying which datanames are grouped together. LoopBlocks are still used to provide packet-based access to loops. <<*>>= # To maximize python3/python2 compatibility from __future__ import print_function from __future__ import unicode_literals from __future__ import division from __future__ import absolute_import <> import sys # Python 2,3 compatibility try: from urllib import urlopen # for arbitrary opening from urlparse import urlparse, urlunparse except: from urllib.request import urlopen from urllib.parse import urlparse,urlunparse import re,os import textwrap try: from StringIO import StringIO #not cStringIO as we cannot subclass except ImportError: from io import StringIO if isinstance(u"abc",str): #Python 3 unicode = str long = int try: import numpy have_numpy = True except ImportError: have_numpy = False # Windows paths require special handling. pathlib is available from # Python 3.4. For earlier Python versions dictionary import will not work # on Windows try: from pathlib import Path have_pathlib = True except: have_pathlib = False <> <> <> <> <> <> <> <> <> <> <> <> @ \section{BlockCollection} Starfiles and Ciffiles are both collections of blocks. We abstract this into the [[BlockCollection]] class, and then inherit from it to make a [[StarFile]] object. The philosophy is that the treatment of the constituent blocks is managed by the enclosing block collection based on how the block collection was initialised. <>= class BlockCollection(object): """A container for StarBlock objects. The constructor takes one non-keyword argument `datasource` to set the initial data. If `datasource` is a Python dictionary, the values must be `StarBlock` objects and the keys will be blocknames in the new object. Keyword arguments: standard: `CIF` or `Dic`. `CIF` enforces 75-character blocknames, and will print block contents before that block's save frame. blocktype: The type of blocks held in this container. Normally `StarBlock` or `CifBlock`. characterset: `ascii` or `unicode`. Blocknames and datanames appearing within blocks are restricted to the appropriate characterset. Note that only characters in the basic multilingual plane are accepted. This restriction will be lifted when PyCIFRW is ported to Python3. scoping: `instance` or `dictionary`: `instance` implies that save frames are hidden from save frames lower in the hierarchy or in sibling hierarchies. `dictionary` makes all save frames visible everywhere within a data block. This setting is only relevant for STAR2 dictionaries and STAR2 data files, as save frames are currently not used in plain CIF data files. """ <> <> <> <> <> <> <> <> <> <> <> <> <> @ With the advent of CIF2, the allowed character set has expanded to encompass most of Unicode. Our object needs to know about this different characterset in order to check incoming values and datanames for conformance. This is done via the 'characterset' keyword. DDLm dictionaries assume that all definitions in nested save frames are equally accessible from other nested save frames, whereas in instance files save frames are logically insulated from other save frames at the same or lower levels. Block names may be duplicated if they are in different enclosing frames, although all save frame names have to be unique within a DDLm dictionary (as importation is allowed to refer to the save frame names with no qualifications). We deal with potential duplication by appending a '+' to the access key of legitimate save frames with duplicate names. Our [[child_table]] dictionary links the internal block key to its parent and mixed-case name used when outputting the block. If scoping is 'instance', nested datablocks are invisible and only accessible through the 'saves' attribute, which produces a view onto the same block collection. To take account of dictionaries with 10s of thousands of entries (e.g. the PDB) we optimise block merging for speed. Most of the information in separate structures below could be derived from [[child_table]], but we take the space hit for speed. The canonical reference to a block is the lowercase version of the name. We use these addresses to index into a table that contains the actual block name and the parent blockname. <>= def __init__(self,datasource=None,standard='CIF',blocktype = StarBlock, characterset='ascii',scoping='instance',**kwargs): import collections self.dictionary = {} self.standard = standard self.lower_keys = set() # short_cuts self.renamed = {} self.PC = collections.namedtuple('PC',['block_id','parent']) self.child_table = {} self.visible_keys = [] # for efficiency self.block_input_order = [] # to output in same order self.scoping = scoping #will trigger setting of child table self.blocktype = blocktype self.master_template = {} #for outputting self.set_grammar('2.0') self.set_characterset(characterset) if isinstance(datasource,BlockCollection): self.merge_fast(datasource) self.scoping = scoping #reset visibility elif isinstance(datasource,dict): for key,value in datasource.items(): self[key]= value self.header_comment = '' def set_grammar(self,new_grammar): """Set the syntax and grammar for output to `new_grammar`""" if new_grammar not in ['1.1','1.0','2.0','STAR2']: raise StarError('Unrecognised output grammar %s' % new_grammar) self.grammar = new_grammar def set_characterset(self,characterset): """Set the allowed characters for datanames and datablocks: may be `ascii` or `unicode`. If datanames have already been added to any datablocks, they are not checked.""" self.characterset = characterset for one_block in self.lower_keys: self[one_block].set_characterset(characterset) @ Unlocking. When editing dictionaries with many datablocks, we would rather just unlock all datablocks at once. <>= def unlock(self): """Allow overwriting of all blocks in this collection""" for a in self.lower_keys: self[a].overwrite=True def lock(self): """Disallow overwriting for all blocks in this collection""" for a in self.lower_keys: self[a].overwrite = False @ Checking block name lengths. This is not needed for a STAR block, but is useful for CIF. <>= def checklengths(self,maxlength): toolong = [a.block_id for a in self.child_table.values() if len(a.block_id)>maxlength] if toolong: errorstring = "" for bn in toolong: errorstring += "\n" + bn raise StarError( 'Following block name(s) too long: \n' + errorstring) @ Switch scoping. We interpose some code in the normal [[__setattr__]] method so detect a scoping switch. In some cases we want to hide save frames from our accesses, in other cases we wish to make all frames visible. Setting the scoping attribute allows this to be swapped around. We do not assume that no change means we do not have to do anything. <>= def __setattr__(self,attr_name,newval): if attr_name == 'scoping': if newval not in ('dictionary','instance'): raise StarError("Star file may only have 'dictionary' or 'instance' scoping, not %s" % newval) if newval == 'dictionary': self.visible_keys = [a for a in self.lower_keys] else: #only top-level datablocks visible self.visible_keys = [a[0] for a in self.child_table.items() if a[1].parent==None] object.__setattr__(self,attr_name,newval) @ Emulation of a mapping type. We also put odd little useful utilities in this section. <>= def __str__(self): return self.WriteOut() def __setitem__(self,key,value): self.NewBlock(key,value,parent=None) def __getitem__(self,key): if isinstance(key,(unicode,str)): lowerkey = key.lower() if lowerkey in self.lower_keys: return self.dictionary[lowerkey] #print 'Visible keys:' + `self.visible_keys` #print 'All keys' + `self.lower_keys` #print 'Child table' + `self.child_table` raise KeyError('No such item %s' % key) # we have to get an ordered list of the current keys, # as we'll have to delete one of them anyway. # Deletion will delete any key regardless of visibility def __delitem__(self,key): dummy = self[key] #raise error if not present lowerkey = key.lower() # get rid of all children recursively as well children = [a[0] for a in self.child_table.items() if a[1].parent == lowerkey] for child in children: del self[child] #recursive call del self.dictionary[lowerkey] del self.child_table[lowerkey] try: self.visible_keys.remove(lowerkey) except KeyError: pass self.lower_keys.remove(lowerkey) self.block_input_order.remove(lowerkey) def __len__(self): return len(self.visible_keys) def __contains__(self,item): """Support the 'in' operator""" if not isinstance(item,(unicode,str)): return False if item.lower() in self.visible_keys: return True return False # We iterate over all visible def __iter__(self): for one_block in self.keys(): yield self[one_block] # TODO: handle different case def keys(self): return self.visible_keys # Note that has_key does not exist in 3.5 def has_key(self,key): return key in self def get(self,key,default=None): if key in self: # take account of case return self.__getitem__(key) else: return default def clear(self): self.dictionary.clear() self.lower_keys = set() self.child_table = {} self.visible_keys = [] self.block_input_order = [] def copy(self): newcopy = self.dictionary.copy() #all blocks for k,v in self.dictionary.items(): newcopy[k] = v.copy() newcopy = BlockCollection(newcopy) newcopy.child_table = self.child_table.copy() newcopy.lower_keys = self.lower_keys.copy() newcopy.block_input_order = self.block_input_order.copy() newcopy.characterset = self.characterset newcopy.SetTemplate(self.master_template.copy()) newcopy.scoping = self.scoping #this sets visible keys return newcopy def update(self,adict): for key in adict.keys(): self[key] = adict[key] def items(self): return [(a,self[a]) for a in self.keys()] def first_block(self): """Return the 'first' block. This is not necessarily the first block in the file.""" if self.keys(): return self[self.keys()[0]] @ Parent-child utilities. As we are now emulating parent-child relationships using self.child_table, we provide some useful methods. <>= def get_parent(self,blockname): """Return the name of the block enclosing [[blockname]] in canonical form (lower case)""" possibles = (a for a in self.child_table.items() if a[0] == blockname.lower()) try: first = next(possibles) #get first one except: raise StarError('no parent for %s' % blockname) try: second = next(possibles) except StopIteration: return first[1].parent raise StarError('More than one parent for %s' % blockname) def get_roots(self): """Get the top-level blocks""" return [a for a in self.child_table.items() if a[1].parent==None] def get_children(self,blockname,include_parent=False,scoping='dictionary'): """Get all children of [[blockname]] as a block collection. If [[include_parent]] is True, the parent block will also be included in the block collection as the root.""" newbc = BlockCollection() block_lower = blockname.lower() proto_child_table = [a for a in self.child_table.items() if self.is_child_of_parent(block_lower,a[1].block_id)] newbc.child_table = dict(proto_child_table) if not include_parent: newbc.child_table.update(dict([(a[0],self.PC(a[1].block_id,None)) for a in proto_child_table if a[1].parent == block_lower])) newbc.lower_keys = set([a[0] for a in proto_child_table]) newbc.dictionary = dict((a[0],self.dictionary[a[0]]) for a in proto_child_table) if include_parent: newbc.child_table.update({block_lower:self.PC(self.child_table[block_lower].block_id,None)}) newbc.lower_keys.add(block_lower) newbc.dictionary.update({block_lower:self.dictionary[block_lower]}) newbc.scoping = scoping return newbc def get_immediate_children(self,parentname): """Get the next level of children of the given block as a list, without nested levels""" child_handles = [a for a in self.child_table.items() if a[1].parent == parentname.lower()] return child_handles # This takes time def get_child_list(self,parentname): """Get a list of all child categories in alphabetical order""" child_handles = [a[0] for a in self.child_table.items() if self.is_child_of_parent(parentname.lower(),a[0])] child_handles.sort() return child_handles def is_child_of_parent(self,parentname,blockname): """Return `True` if `blockname` is a child of `parentname`""" checkname = parentname.lower() more_children = [a[0] for a in self.child_table.items() if a[1].parent == checkname] if blockname.lower() in more_children: return True else: for one_child in more_children: if self.is_child_of_parent(one_child,blockname): return True return False def set_parent(self,parentname,childname): """Set the parent block""" # first check that both blocks exist if parentname.lower() not in self.lower_keys: raise KeyError('Parent block %s does not exist' % parentname) if childname.lower() not in self.lower_keys: raise KeyError('Child block %s does not exist' % childname) old_entry = self.child_table[childname.lower()] self.child_table[childname.lower()]=self.PC(old_entry.block_id, parentname.lower()) self.scoping = self.scoping #reset visibility @ Making a Block Collection from a set of our own block names. This is used in merging, where we must merge with a Block Collection. Any pointers to parent blocks that are not in the list become None, ie. become top level blocks. We use our own child table to find links between the supplied block names and ourself. :: <>= def makebc(self,namelist,scoping='dictionary'): """Make a block collection from a list of block names""" newbc = BlockCollection() block_lower = [n.lower() for n in namelist] proto_child_table = [a for a in self.child_table.items() if a[0] in block_lower] newbc.child_table = dict(proto_child_table) new_top_level = [(a[0],self.PC(a[1].block_id,None)) for a in newbc.child_table.items() if a[1].parent not in block_lower] newbc.child_table.update(dict(new_top_level)) newbc.lower_keys = set([a[0] for a in proto_child_table]) newbc.dictionary = dict((a[0],self.dictionary[a[0]]) for a in proto_child_table) newbc.scoping = scoping newbc.block_input_order = block_lower return newbc @ Adding a new block. A new block is just a new item in our dictionary, so we add a new entry. We return the new block name in case we have changed it, so the calling routine can refer to it later. Also, there is a limit of 75 characters for the block name length, which we enforce here. By setting [[fix]] to true, blocknames will have illegal whitespace changed to underscore. [[self.standard]] is used to enforce differences in treatments of block names. If [[self.standard]] is set at all, blocks will not replace a previous block with the same name. DDLm dictionaries are not permitted identical save frame names, but those save frame names may be identical to the enclosing datablock. We rename the access key if an identically-named save frame is introduced anywhere in the file by appending a '+'. These renames are stored in the rename dictionary. The name appearing in the output file is not changed, only the access key. If [[self.standard]] is 'Dic', then we put block contents before save frames in accordance with stylistic conventions when printing out. Note that we must take account of upper/lower case differences being irrelevant for STAR/CIF, but that we want to preserve the original case. To allow for nested blocks, we can specify a parent block. When the file is printed, the new block will appear inside the parent block if nested frames have been requested or if the parent block is a top-level block. [[blockcontents]] cannot be set immediately to [[StarBlock]] as a default, because it will evaluate the constructor once and then assign all new blocks to the same object. <>= def NewBlock(self,blockname,blockcontents=None,fix=True,parent=None): """Add a new block named `blockname` with contents `blockcontents`. If `fix` is True, `blockname` will have spaces and tabs replaced by underscores. `parent` allows a parent block to be set so that block hierarchies can be created. Depending on the output standard, these blocks will be printed out as nested save frames or ignored.""" if blockcontents is None: blockcontents = self.blocktype() if self.standard == "CIF": blockcontents.setmaxnamelength(75) if len(blockname)>75: raise StarError('Blockname %s is longer than 75 characters' % blockname) if fix: newblockname = re.sub('[ \t]','_',blockname) else: newblockname = blockname new_lowerbn = newblockname.lower() if new_lowerbn in self.lower_keys: #already there if self.standard is not None: toplevelnames = [a[0] for a in self.child_table.items() if a[1].parent==None] if parent is None and new_lowerbn not in toplevelnames: #can give a new key to this one while new_lowerbn in self.lower_keys: new_lowerbn = new_lowerbn + '+' elif parent is not None and new_lowerbn in toplevelnames: #can fix a different one replace_name = new_lowerbn while replace_name in self.lower_keys: replace_name = replace_name + '+' self._rekey(new_lowerbn,replace_name) # now continue on to add in the new block if parent.lower() == new_lowerbn: #the new block's requested parent just got renamed!! parent = replace_name else: raise StarError( "Attempt to replace existing block " + blockname) else: del self[new_lowerbn] self.dictionary.update({new_lowerbn:blockcontents}) self.lower_keys.add(new_lowerbn) self.block_input_order.append(new_lowerbn) if parent is None: self.child_table[new_lowerbn]=self.PC(newblockname,None) self.visible_keys.append(new_lowerbn) else: if parent.lower() in self.lower_keys: if self.scoping == 'instance': self.child_table[new_lowerbn]=self.PC(newblockname,parent.lower()) else: self.child_table[new_lowerbn]=self.PC(newblockname,parent.lower()) self.visible_keys.append(new_lowerbn) else: print('Warning:Parent block %s does not exist for child %s' % (parent,newblockname)) self[new_lowerbn].set_grammar(self.grammar) self[new_lowerbn].set_characterset(self.characterset) self[new_lowerbn].formatting_hints = self.master_template return new_lowerbn #in case calling routine wants to know @ Renaming a block. This is a slightly intricate operation as we have to also make sure the original children are pointed to the new blockname. We assume that both oldname and newname are already lower case. We can simply change the key used to identify the block using [[_rekey]], or we cna change the block name that is printed using [[rename]]. In the latter case, there must be no name collisions or the operation will fail. <>= def _rekey(self,oldname,newname,block_id=''): """The block with key [[oldname]] gets [[newname]] as a new key, but the printed name does not change unless [[block_id]] is given. Prefer [[rename]] for a safe version.""" move_block = self[oldname] #old block is_visible = oldname in self.visible_keys move_block_info = self.child_table[oldname] #old info move_block_children = [a for a in self.child_table.items() if a[1].parent==oldname] # now rewrite the necessary bits self.child_table.update(dict([(a[0],self.PC(a[1].block_id,newname)) for a in move_block_children])) oldpos = self.block_input_order.index(oldname) del self[oldname] #do this after updating child table so we don't delete children self.dictionary.update({newname:move_block}) self.lower_keys.add(newname) #print 'Block input order was: ' + `self.block_input_order` self.block_input_order[oldpos:oldpos]=[newname] if block_id == '': self.child_table.update({newname:move_block_info}) else: self.child_table.update({newname:self.PC(block_id,move_block_info.parent)}) if is_visible: self.visible_keys += [newname] def rename(self,oldname,newname): """Rename datablock from [[oldname]] to [[newname]]. Both key and printed name are changed. No conformance checks are conducted.""" realoldname = oldname.lower() realnewname = newname.lower() if realnewname in self.lower_keys: raise StarError('Cannot change blockname %s to %s as %s already present' % (oldname,newname,newname)) if realoldname not in self.lower_keys: raise KeyError('Cannot find old block %s' % realoldname) self._rekey(realoldname,realnewname,block_id=newname) @ Merging. Originally, this package envisaged Cif and STAR files as collections of either Starblocks or Cifblocks, which differed only in their capacity to hold save frames and nested loops. From version 4.05, we envisage Cif and Star files as collections of StarBlocks, neither of which hold any nested save frames. Instead, save frames relationships are held in a separate table, which we look up when outputting. This was originally implemented for dictionary merging support, which is now deprecated with the new DDLm way of combining dictionaries. We cannot merge [[CifDic]] objects, because the internal data structures for DDL2 and DDL1 are different (parent-child in particular), so any merge operation would have to first recreate the original Cif structure before proceeding. Merging can be strict, overlay or replace. In all cases, if the block name is different, we simply add it in. If it is the same, in strict mode we flag an error, in replace mode we replace it, and in overlay mode we actually add/replace individual data items. The default mode will be determined from the setting of 'standard': if no standard has been specified, the mode is 'replace', otherwise the mode is 'strict'. If the single_block list is non-empty, we assume that we should merge on the block level, using the given block names as the particular blocks to merge. This is essentially what we have to do for DDL2 dictionaries, where all the definitions are stored in save frames inside a single block. Note also the related situation where we are in 'strict' mode, and the DDL1 dictionaries both have an "on_this_dictionary" block. So we have an extra keyword argument "idblock" which contains a blockname to ignore during merging, i.e. it will remain the same as before merging. The suggested overlay method involves adding to loops, rather than replacing them completely. Identical rows must be removed, and any key values with identical values remaining after this have to flag an error. We do not read in the ddl specifications themselves, to avoid messing around with hard-coded filenames, so we require the calling function to provide us with this file (not yet implemented). The [[match_att]] keyword allows us to match blocks/save frames on a particular attribute, rather than the block name itself. This means we can do the right thing and compare [[_name]] entries rather than block names (the default behaviour). Note also a problem with the overlay protocol as written up in Vol. G: if we try matching on item.name, we will run into trouble where _item.name is looped in DDL2-style dictionaries. We cannot match on a complete match against all item names in the list, because we would like to be able to add item names in overlay mode. So we have to deduce the 'main' item name from any parent-child information that we have using a helper function which is passed to us. Nested save frames are emulated through child table lookups, so we should merge this table when merging block collections. Unless [[parent]] is not empty, we put all new blocks on the same level. Otherwise, any top-level blocks in the incoming block collection (parent is None) are given the parent specified in [[parent]]. In previous versions this was text, but due to the inability to specify to future callers that the name has been changed, [[parent]] is now itself a datablock. As for [[NewBlock]], we allow duplicate save frame names in the precise situation where one of the blocks is a top-level block. The [[drop_att]] attribute allows a particular datablock attribute to be used to determine if datablocks are semantically identical. <>= def merge_fast(self,new_bc,parent=None): """Do a fast merge. WARNING: this may change one or more of its frame headers in order to remove duplicate frames. Please keep a handle to the block object instead of the text of the header.""" if self.standard is None: mode = 'replace' else: mode = 'strict' overlap_flag = not self.lower_keys.isdisjoint(new_bc.lower_keys) if parent is not None: parent_name = [a[0] for a in self.dictionary.items() if a[1] == parent] if len(parent_name)==0 or len(parent_name)>1: raise StarError("Unable to find unique parent block name: have %s" % str(parent_name)) parent_name = parent_name[0] else: parent_name = None #an error will be thrown if we treat as a string if overlap_flag and mode != 'replace': double_keys = self.lower_keys.intersection(new_bc.lower_keys) for dup_key in double_keys: our_parent = self.child_table[dup_key].parent their_parent = new_bc.child_table[dup_key].parent if (our_parent is None and their_parent is not None and parent is None) or\ parent is not None: #rename our block start_key = dup_key while start_key in self.lower_keys: start_key = start_key+'+' self._rekey(dup_key,start_key) if parent_name.lower() == dup_key: #we just renamed the prospective parent! parent_name = start_key elif our_parent is not None and their_parent is None and parent is None: start_key = dup_key while start_key in new_bc.lower_keys: start_key = start_key+'+' new_bc._rekey(dup_key,start_key) else: raise StarError("In strict merge mode:duplicate keys %s" % dup_key) self.dictionary.update(new_bc.dictionary) self.lower_keys.update(new_bc.lower_keys) self.visible_keys += (list(new_bc.lower_keys)) self.block_input_order += new_bc.block_input_order #print('Block input order now:' + repr(self.block_input_order)) self.child_table.update(new_bc.child_table) if parent_name is not None: #redo the child_table entries reparent_list = [(a[0],a[1].block_id) for a in new_bc.child_table.items() if a[1].parent==None] reparent_dict = [(a[0],self.PC(a[1],parent_name.lower())) for a in reparent_list] self.child_table.update(dict(reparent_dict)) def merge(self,new_bc,mode=None,parent=None,single_block=[], idblock="",match_att=[],match_function=None): if mode is None: if self.standard is None: mode = 'replace' else: mode = 'strict' if single_block: self[single_block[0]].merge(new_bc[single_block[1]],mode, match_att=match_att, match_function=match_function) return None base_keys = [a[1].block_id for a in self.child_table.items()] block_to_item = base_keys #default new_keys = [a[1].block_id for a in new_bc.child_table.items()] #get list of incoming blocks if match_att: #make a blockname -> item name map if match_function: block_to_item = [match_function(self[a]) for a in self.keys()] else: block_to_item = [self[a].get(match_att[0],None) for a in self.keys()] #print `block_to_item` for key in new_keys: #run over incoming blocknames if key == idblock: continue #skip dictionary id basekey = key #default value if len(match_att)>0: attval = new_bc[key].get(match_att[0],0) #0 if ignoring matching else: attval = 0 for ii in range(len(block_to_item)): #do this way to get looped names thisatt = block_to_item[ii] #keyname in old block #print "Looking for %s in %s" % (attval,thisatt) if attval == thisatt or \ (isinstance(thisatt,list) and attval in thisatt): basekey = base_keys.pop(ii) block_to_item.remove(thisatt) break if not basekey in self or mode=="replace": new_parent = new_bc.get_parent(key) if parent is not None and new_parent is None: new_parent = parent self.NewBlock(basekey,new_bc[key],parent=new_parent) #add the block else: if mode=="strict": raise StarError( "In strict merge mode: block %s in old and block %s in new files" % (basekey,key)) elif mode=="overlay": # print "Merging block %s with %s" % (basekey,key) self[basekey].merge(new_bc[key],mode,match_att=match_att) else: raise StarError( "Merge called with unknown mode %s" % mode) @ Checking conformance. CIF and STAR standards differ in allowing nested loops and maximum data name lengths. Although the CIF 1.1 standard allows very long lines (2048 characters), data names are still restricted to be no more than 75 characters in length in the CIF standard. <>= def checknamelengths(self,target_block,maxlength=-1): if maxlength < 0: return else: toolong = [a for a in target_block.keys() if len(a)>maxlength] outstring = "" if toolong: outstring = "\n".join(toolong) raise StarError( 'Following data names too long:' + outstring) @ When validating DDL2-type dictionaries against the DDL spec file, we have to be able to see all values of parent data items across all save frames in order to validate parent-child relations (I have inferred this, but if I ever find a standard document this may turn out to be wrong). So this method is provided to return a list of all values taken by the given attribute within all of the blocks inside a block collection. A flat list is returned, even if looped values happen to occur in a data block. This is because the one routine that calls this method is interested in whether or not a given value occurs, rather than how it occurs or what it occurs with. We also remove duplicate values. <>= def get_all(self,item_name): raw_values = [self[a].get(item_name) for a in self.keys()] raw_values = [a for a in raw_values if a != None] ret_vals = [] for rv in raw_values: if isinstance(rv,list): for rvv in rv: if rvv not in ret_vals: ret_vals.append(rvv) else: if rv not in ret_vals: ret_vals.append(rv) return ret_vals @ Writing all this stuff out to a string. We loop over each of the individual sections, getting their string representation. We implement this using the cStringIO module for faster work. Note that the default output comment specifies a CIF 1.1 standard file. Note that child blocks must be save frames, so we hard-code 'save'. If [[self.grammar]] is '2.0', save frames are not nested and table/list delimiters are spaces; if 'STAR2', save frames are nested. We allow the maximum line length to be overridden here although preferably the output length is set when initialising the file. <>= def WriteOut(self,comment='',wraplength=80,maxoutlength=0,blockorder=None,saves_after=None): """Return the contents of this file as a string, wrapping if possible at `wraplength` characters and restricting maximum line length to `maxoutlength`. Delimiters and save frame nesting are controlled by `self.grammar`. If `blockorder` is provided, blocks are output in this order unless nested save frames have been requested (STAR2). The default block order is the order in which blocks were input. `saves_after` inserts all save frames after the given dataname, which allows less important items to appear later. Useful in conjunction with a template for dictionary files.""" if maxoutlength != 0: self.SetOutputLength(maxoutlength) if not comment: comment = self.header_comment outstring = StringIO() if self.grammar == "2.0" and comment[0:10] != r"#\#CIF_2.0": outstring.write(r"#\#CIF_2.0" + "\n") outstring.write(comment) # prepare all blocks for b in self.dictionary.values(): b.set_grammar(self.grammar) b.formatting_hints = self.master_template b.SetOutputLength(wraplength,self.maxoutlength) # loop over top-level # monitor output all_names = list(self.child_table.keys()) #i.e. lower case if blockorder is None: blockorder = self.block_input_order top_block_names = [(a,self.child_table[a].block_id) for a in blockorder if self.child_table[a].parent is None] for blockref,blockname in top_block_names: print('Writing %s, ' % blockname + repr(self[blockref])) outstring.write('\n' + 'data_' +blockname+'\n') all_names.remove(blockref) if self.standard == 'Dic': #put contents before save frames outstring.write(self[blockref].printsection(finish_at='_dictionary_valid.application')) if self.grammar == 'STAR2': #nested save frames child_refs = self.get_immediate_children(blockref) for child_ref,child_info in child_refs: child_name = child_info.block_id outstring.write('\n\n' + 'save_' + child_name + '\n') self.block_to_string_nested(child_ref,child_name,outstring,4) outstring.write('\n' + 'save_'+ '\n') elif self.grammar in ('1.0','1.1','2.0'): #non-nested save frames child_refs = [a for a in blockorder if self.is_child_of_parent(blockref,a)] for child_ref in child_refs: child_name = self.child_table[child_ref].block_id outstring.write('\n\n' + 'save_' + child_name + '\n') outstring.write(str(self[child_ref])) outstring.write('\n\n' + 'save_' + '\n') all_names.remove(child_ref.lower()) else: raise StarError('Grammar %s is not recognised for output' % self.grammar) if self.standard != 'Dic': #put contents after save frames outstring.write(str(self[blockref])) else: outstring.write(self[blockref].printsection(start_from='_dictionary_valid.application')) returnstring = outstring.getvalue() outstring.close() if len(all_names)>0: print('WARNING: following blocks not output: %s' % repr(all_names)) else: print('All blocks output.') return returnstring def block_to_string_nested(self,block_ref,block_id,outstring,indentlevel=0): """Output a complete datablock indexed by [[block_ref]] and named [[block_id]], including children, and syntactically nesting save frames""" child_refs = self.get_immediate_children(block_ref) self[block_ref].set_grammar(self.grammar) if self.standard == 'Dic': outstring.write(str(self[block_ref])) for child_ref,child_info in child_refs: child_name = child_info.block_id outstring.write('\n' + 'save_' + child_name + '\n') self.block_to_string_nested(child_ref,child_name,outstring,indentlevel) outstring.write('\n' + ' '*indentlevel + 'save_' + '\n') if self.standard != 'Dic': outstring.write(str(self[block_ref])) @ Output template. We process the template file and immediately set all blocks to this value. New blocks will not see this template, so we store the template for application after the blocks are created. <>= def SetTemplate(self,template_file): """Use `template_file` as a template for all block output""" self.master_template = process_template(template_file) for b in self.dictionary.values(): b.formatting_hints = self.master_template @ \section{StarFile} If we are passed a filename, we open it and read it in, assuming that it is a conformant STAR file. A StarFile object is a dictionary of StarBlock objects, accessed by block name. Parameter [[maxoutlength]] sets the maximum line size for output. If [[maxoutlength]] is not specified, it defaults to the maximum input length. <>= class StarFile(BlockCollection): <> <> @ When initialising, we add those parts that are unique to the StarFile as opposed to a simple collection of blocks - i.e. reading in from a file, and some line length restrictions. We do not indent this section in the noweb file, so that our comment characters output at the beginning of the line. <>= def __init__(self,datasource=None,maxinlength=-1,maxoutlength=0, scoping='instance',grammar='1.1',scantype='standard', permissive=False,**kwargs): super(StarFile,self).__init__(datasource=datasource,**kwargs) self.my_uri = getattr(datasource,'my_uri','') if maxoutlength == 0: self.maxoutlength = 2048 else: self.maxoutlength = maxoutlength self.scoping = scoping if isinstance(datasource,(unicode,str)) or hasattr(datasource,"read"): ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, maxlength = maxinlength,permissive=permissive) self.header_comment = \ """#\\#STAR ########################################################################## # STAR Format file # Produced by PySTARRW module # # This is a STAR file. STAR is a superset of the CIF file type. For # more information, please refer to International Tables for Crystallography, # Volume G, Chapter 2.1 # ########################################################################## """ @ A function to make sure we have the correct file location <>= def set_uri(self,my_uri): self.my_uri = my_uri @ Reading in a file. We use the Yapps3-generated [[YappsStarParser]] module to provide grammar services. The structure returned from parsing is a StarFile, with possible grammar violations due to duplicate block names. We allow fast reads using the compiled StarScan module by passing the option 'flex' to this routine. We also permit an already-opened stream to be passed to us (thanks to Boris Dusek for this contribution). There are 3 possible syntax variations: very old CIF files allowed unquoted data values to begin with open square brackets, version 1.1 disallowed this, and DDLm-conformant files interpret these as actual bracket expressions. The different grammars are selected by the 'grammar' argument. We allow reading CBF files, which can contain binary sections, by removing all characters found between the strings '-BINARY-FORMAT-SECTION'. This is not a robust approach as this string could theoretically be found in a comment or datavalue. We save our URL for possible later use in finding files relative to the location of this file e.g. with DDLm dictionary imports. <>= def ReadStar(filename,prepared = None, maxlength=-1, scantype='standard',grammar='STAR2',CBF=False, permissive=False): """ Read in a STAR file, returning the contents in the `prepared` object. * `filename` may be a URL, a file path on the local system, or any object with a `read` method. * `prepared` provides a `StarFile` or `CifFile` object that the contents of `filename` will be added to. * `maxlength` is the maximum allowable line length in the input file. This has been set at 2048 characters for CIF but is unlimited (-1) for STAR files. * `grammar` chooses the STAR grammar variant. `1.0` is the original 1992 CIF/STAR grammar and `1.1` is identical except for the exclusion of square brackets as the first characters in undelimited datanames. `2.0` will read files in the CIF2.0 standard, and `STAR2` will read files according to the STAR2 publication. If grammar is `None` or `auto`, autodetection will be attempted in the order `2.0`, `1.1` and `1.0`. This will always succeed for conformant CIF2.0 files. Note that (nested) save frames are read in all grammar variations and then flagged afterwards if they do not match the requested grammar. * `scantype` can be `standard` or `flex`. `standard` provides pure Python parsing at the cost of a factor of 10 or so in speed. `flex` will tokenise the input CIF file using fast C routines. Note that running PyCIFRW in Jython uses native Java regular expressions to provide a speedup regardless of this argument. * `CBF` flags that the input file is in Crystallographic Binary File format. The binary block is excised from the input data stream before parsing and is not available in the returned object. * `permissive` allows non UTF8 encodings (currently only latin1) in the input file. These are a violation of the standard. """ # save desired scoping save_scoping = prepared.scoping from . import YappsStarParser_1_1 as Y11 from . import YappsStarParser_1_0 as Y10 from . import YappsStarParser_2_0 as Y20 from . import YappsStarParser_STAR2 as YST if prepared is None: prepared = StarFile() if grammar == "auto" or grammar is None: try_list = [('2.0',Y20),('1.1',Y11),('1.0',Y10)] elif grammar == '1.0': try_list = [('1.0',Y10)] elif grammar == '1.1': try_list = [('1.1',Y11)] elif grammar == '2.0': try_list = [('2.0',Y20)] elif grammar == 'STAR2': try_list = [('STAR2',YST)] else: raise AttributeError('Unknown STAR/CIF grammar requested, %s' % repr( grammar )) if isinstance(filename,(unicode,str)): # create an absolute URL relpath = urlparse(filename) if len(relpath.scheme) <= 1: if not os.path.isabs(filename): fullpath = os.path.join(os.getcwd(),filename) else: fullpath = filename if have_pathlib: # Python > 3.4 my_uri = Path(fullpath).as_uri() else: # works on Linux/Mac only newrel = list(relpath) newrel[0] = "file" newrel[2] = fullpath my_uri = urlunparse(newrel) else: my_uri = urlunparse(relpath) # print("Full URL is: " + my_uri) filestream = urlopen(my_uri) try: text = filestream.read().decode('utf-8-sig') except UnicodeDecodeError: if permissive: text = filestream.read().decode('latin1') print("WARNING: %s violates standard (latin1 encoding instead of UTF8)." % filename) else: raise StarError("%s: bad encoding (must be utf8 or ascii)" % filename) filestream.close() else: filestream = filename #already opened for us text = filestream.read() if not isinstance(text,unicode): try: text = text.decode('utf-8-sig') #CIF is always ascii/utf8 except UnicodeDecodeError: if permissive: text = filestream.read().decode('latin1') print("WARNING: text violates CIF standard (latin1 encoding instead of UTF8)") else: raise StarError("Bad input encoding (must be utf8 or ascii)") my_uri = "" if not text: # empty file, return empty block return prepared.set_uri(my_uri) # filter out non-ASCII characters in CBF files if required. We assume # that the binary is enclosed in a fixed string that occurs # nowhere else. if CBF: text_bits = text.split("-BINARY-FORMAT-SECTION-") text = text_bits[0] for section in range(2,len(text_bits),2): text = text+" (binary omitted)"+text_bits[section] # we recognise ctrl-Z as end of file endoffile = text.find(chr(26)) if endoffile >= 0: text = text[:endoffile] split = text.split('\n') if maxlength > 0: toolong = [a for a in split if len(a)>maxlength] if toolong: pos = split.index(toolong[0]) raise StarError( 'Line %d contains more than %d characters' % (pos+1,maxlength)) # honour the header string if text[:10] != r"#\#CIF_2.0" and ('2.0',Y20) in try_list: try_list.remove(('2.0',Y20),) if not try_list: raise StarError('File %s missing CIF2.0 header' % (filename)) for grammar_name,Y in try_list: if scantype == 'standard' or grammar_name in ['2.0','STAR2']: parser = Y.StarParser(Y.StarParserScanner(text)) else: parser = Y.StarParser(Y.yappsrt.Scanner(None,[],text,scantype='flex')) # handle encoding switch if grammar_name in ['2.0','STAR2']: prepared.set_characterset('unicode') else: prepared.set_characterset('ascii') proto_star = None try: proto_star = getattr(parser,"input")(prepared) except Y.yappsrt.YappsSyntaxError as e: input = parser._scanner.input Y.yappsrt.print_error(input, e, parser._scanner) except Y.yappsrt.NoMoreTokens: print('Could not complete parsing; stopped around here:',file=sys.stderr) print(parser._scanner,file=sys.stderr) except ValueError: print('Unexpected error:') import traceback traceback.print_exc() if proto_star is not None: proto_star.set_grammar(grammar_name) #remember for output break if proto_star is None: errorstring = 'Syntax error in input file: last value parsed was %s' % Y.lastval errorstring = errorstring + '\nParser status: %s' % repr( parser._scanner ) raise StarError( errorstring) # set visibility correctly proto_star.scoping = 'dictionary' proto_star.set_uri(my_uri) proto_star.scoping = save_scoping return proto_star @ \section{Dictionaries} If a dictionary is attached to a StarBlock, we can use it to provide automatic value conversion whenever a value is retrieved. <>= <> @ In DDL1 and DDL2, there is not a whole lot of point associating a DDL dictionary with a CIF file in an ongoing way. However, with DDLm the dictionary can be used when searching for attributes, so is no longer simply a checking mechanism but is now also a generative mechanism. So there are advantages to making this assignment for DDLm. If we are passed a non-DDLm dictionary, we ignore the request as there is nothing we can do with it outside the normal validity checking, for which a different routine is in place. Having a dictionary in place also implies that values that are returned are automatically converted to the type given in the dictionary. <>= def assign_dictionary(self,dic): if not dic.diclang=="DDLm": print("Warning: ignoring dictionary %s" % dic.my_uri) return self.dictionary = dic def unassign_dictionary(self): """Remove dictionary-dependent behaviour""" self.dictionary = None @ \section{Collection datatype} DDLm introduced data values which could be lists, tuples or hash tables. We define a distinct StarList class to distinguish them from loop lists, and take the opportunity to expand the getitem method to allow multiple arguments. <>= class StarList(list): def __getitem__(self,args): if isinstance(args,(int,slice)): return super(StarList,self).__getitem__(args) elif isinstance(args,tuple) and len(args)>1: #extended comma notation return super(StarList,self).__getitem__(args[0]).__getitem__(args[1:]) else: return super(StarList,self).__getitem__(args[0]) def __str__(self): return "SL("+super(StarList,self).__str__() + ")" class StarDict(dict): pass @ \section{Loop Block class} A LoopBlock is provided as a row-based interface to a collection of columns, so that iteration over packets is possible. It is initialised with a StarBlock object and dataname and returns an object that accesses the loop containing the dataname. Datavalues is not copied, meaning that changes to the data (e.g. appending a packet) will be apparent in the StarBlock parent (i.e the LoopBlock is like a view onto the parent). <>= class LoopBlock(object): <> <> <> <> <> <> <> <> <> <> @ Initialising: We do not check conformance to standards here: it assumed that this has been done by the creating routine. <>= def __init__(self,parent_block,dataname): self.loop_no = parent_block.FindLoop(dataname) if self.loop_no < 0: raise KeyError('%s is not in a loop structure' % dataname) self.parent_block = parent_block <>= def keys(self): return self.parent_block.loops[self.loop_no] def values(self): return [self.parent_block[a] for a in self.keys()] #Avoid iterator even though that is Python3-esque def items(self): return list(zip(self.keys(),self.values())) def __getitem__(self,dataname): if isinstance(dataname,int): #a packet request return self.GetPacket(dataname) if dataname in self.keys(): return self.parent_block[dataname] else: raise KeyError('%s not in loop block' % dataname) def __setitem__(self,dataname,value): self.parent_block[dataname] = value self.parent_block.AddLoopName(self.keys()[0],dataname) def __contains__(self,key): return key in self.parent_block.loops[self.loop_no] def has_key(self,key): return key in self def __iter__(self): packet_list = zip(*self.values()) names = self.keys() for p in packet_list: r = StarPacket(p) for n in range(len(names)): setattr(r,names[n].lower(),r[n]) yield r # for compatibility def __getattr__(self,attname): return getattr(self.parent_block,attname) @ Packets. We store columns, so extracting packets is a much slower task. <>= <> <> <> @ A StarPacket object looks very much like a list, in order to support the DDLm semantics of allowing a particular value to be accessed by attribute. DDLm also allows merged categories, which means that a packet can contain datanames from the appropriate sub-categories. Furthermore, a StarPacket can derive missing values by calling the appropriate dREL function. To do this, we store the key name used to create the packet. Note that all attributes must be lower case in order to meet the caseless matching required by the STAR/CIF standards. <>= class StarPacket(list): def merge_packet(self,incoming): """Merge contents of incoming packet with this packet""" new_attrs = [a for a in dir(incoming) if a[0] == '_' and a[1] != "_"] self.extend(incoming) for na in new_attrs: setattr(self,na,getattr(incoming,na)) def __getattr__(self,att_name): """Derive a missing attribute""" if att_name.lower() in self.__dict__: return getattr(self,att_name.lower()) if att_name in ('cif_dictionary','fulldata','key'): raise AttributeError('Programming error: can only assign value of %s' % att_name) d = self.cif_dictionary c = self.fulldata k = self.key assert isinstance(k,list) d.derive_item(att_name,c,store_value=True) # # now pick out the new value # self.key is a list of the key values keydict = dict([(v,(getattr(self,v),True)) for v in k]) full_pack = c.GetCompoundKeyedPacket(keydict) return getattr(full_pack,att_name) @ Get nth looped packet. This returns a packet of data. <>= def GetPacket(self,index): thispack = StarPacket([]) for myitem in self.parent_block.loops[self.loop_no]: thispack.append(self[myitem][index]) setattr(thispack,myitem,thispack[-1]) return thispack @ Adding a packet. We are passed a StarPacket object, which is just a list which is accessible by attribute. As I have not yet produced a proper __init__ or __new__ method to allow creation of a new StarPacket, it is advisable to create a new packet by copying an old packet. <>= def AddPacket(self,packet): for myitem in self.parent_block.loops[self.loop_no]: old_values = self.parent_block[myitem] old_values.append(packet.__getattribute__(myitem)) self.parent_block[myitem] = old_values @ Return order of items - this is just a copy of the list of datanames making up this loop. <>= def GetItemOrder(self): """Return a list of datanames in this `LoopBlock` in the order that they will be printed""" return self.parent_block.loops[self.loop_no][:] @ Move an item to a different position in the loop. This only affects the printout order. We allow different capitalisation and have to absorb the possibility of nested loops in the order list, and being passed a loop reference in the [[itemname]] argument. <>= def ChangeItemOrder(self,itemname,newpos): """Change the position at which `itemname` appears when printing out to `newpos`.""" self.parent_block.loops[self.loop_no].remove(itemname.lower()) self.parent_block.loops[self.loop_no].insert(newpos,itemname.lower()) @ Get co-looped names. Sometimes we just want names, and will get the values ourselves on a need-to-know basis. <>= def GetLoopNames(self,keyname): if keyname in self: return self.keys() for aloop in self.loops: try: return aloop.GetLoopNames(keyname) except KeyError: pass raise KeyError('Item does not exist') @ Adding to a loop. We find the loop containing the dataname that we have been passed, and then append all of the (key,values) pairs that we are passed in [[data]], which is a dictionary. We expect that the data have been sorted out for us, unlike when data are passed in [[AddLoopItem]], when there can be both unlooped and looped data in one set. The dataname passed to this routine is simply a convenient way to refer to the loop, and has no other significance. <>= def AddToLoop(self,dataname,loopdata): thisloop = self.GetLoop(dataname) for itemname,itemvalue in loopdata.items(): thisloop[itemname] = itemvalue @ \section{Star Block class} A Star Block is no longer simply a LoopBlock. Historically it was distinguished by holding save frames, but this has been removed. Development note: in the original implementation, a StarBlock was just a special type of LoopBlock. In our new implementation, a LoopBlock is a simple structure that is created to access loops in a certain way. The other difference between LoopBlocks and StarBlocks is that the latter can have a dictionary attached, whereas inner LoopBlocks should not. <>= class StarBlock(object): <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> @ Initialising a StarBlock. If given non-zero data to initialise the block with, we either copy (if it is a dictionary) or else initialise each key-value pair separately (if tuples). We take care to include our special "loop" key if it is not in the supplied dictionary, but apart from this we make no check of the actual conformance of the dictionary items. To maximise efficiency, we store all keys as lower case, and keep a table of key vs the actual supplied capitalisation for printout. The [[overwrite]] argument allows values to be silently replaced, as per a normal python dictionary. However, when reading in from a file, we want to detect duplicated values, so we set this to false. As DDLm introduces the unicode character set, we need to indicate which character set we are prepared to accept. We store the data in [[self.block]]. Each entry in this table is a tuple with first element the string value, and second element the corresponding calculated or actual value. We use a tuple to emphasise that both values need to be changed together. Formatting hints are used on output to suggest column positions for looped datanames and delimiters. In practice these are used only for dictionaries where fine-tuned layout is helpful for human readers. We provide a simple function to change the maximum name length, so that we can read in a StarBlock and then enforce that the names are a maximum length as required by CIF. Values calculated with a dictionary are cached by setting self.cache_vals to True. <>= def __init__(self,data = (), maxoutlength=2048, wraplength=80, overwrite=True, characterset='ascii',maxnamelength=-1): self.block = {} #the actual data storage (lower case keys) self.loops = {} #each loop is indexed by a number and contains a list of datanames self.item_order = [] #lower case, loops referenced by integer self.formatting_hints = {} self.true_case = {} #transform lower case to supplied case self.provide_value = False #prefer string version always self.dictionary = None #DDLm dictionary self.popout = False #used during load iteration self.curitem = -1 #used during iteration self.cache_vals = True #store all calculated values self.maxoutlength = maxoutlength self.setmaxnamelength(maxnamelength) #to enforce CIF limit of 75 characters self.set_characterset(characterset) #to check input names self.wraplength = wraplength self.overwrite = overwrite self.string_delimiters = ["'",'"',"\n;"] #universal CIF set self.list_delimiter = " " #CIF2 default self.wrapper = textwrap.TextWrapper() if isinstance(data,(tuple,list)): for item in data: self.AddLoopItem(item) elif isinstance(data,StarBlock): self.block = data.block.copy() self.item_order = data.item_order[:] self.true_case = data.true_case.copy() # loops as well self.loops = data.loops.copy() def setmaxnamelength(self,maxlength): """Set the maximum allowable dataname length (-1 for no check)""" self.maxnamelength = maxlength if maxlength > 0: bad_names = [a for a in self.keys() if len(a)>self.maxnamelength] if len(bad_names)>0: raise StarError('Datanames too long: ' + repr( bad_names )) def set_characterset(self,characterset): """Set the characterset for checking datanames: may be `ascii` or `unicode`""" self.characterset = characterset if characterset == 'ascii': self.char_check = re.compile("[][ \n\r\t!%&\\(\\)*+,./:<=>?@0-9A-Za-z\\\\^`{}\\|~\"#$';_-]+",re.M) elif characterset == 'unicode': if sys.maxunicode < 1114111: self.char_check = re.compile(u"[][ \n\r\t!%&\\(\\)*+,./:<=>?@0-9A-Za-z\\\\^`{}\\|~\"#$';_\u00A0-\uD7FF\uE000-\uFDCF\uFDF0-\uFFFD-]+",re.M) else: self.char_check = re.compile(u"[][ \n\r\t!%&\\(\\)*+,./:<=>?@0-9A-Za-z\\\\^`{}\\|~\"#$';_\u00A0-\uD7FF\uE000-\uFDCF\uFDF0-\uFFFD\U00010000-\U0010FFFD-]+",re.M) @ Adding emulation of a mapping type. We add any of the other functions we would like to emulate. [[__len__]] returns the number of items in this block, either in a loop or not. So it is not the simple length of the dictionary. A Star Block can hold save frames in the outermost loop. From version 4.05 we do not allow save frames to be set from within the block; rather, an enclosing block collection should be created (e.g. a Star File) and the save frame added to that block collection with the 'enclosing' StarBlock set as its parent. We catch the saves key and print an error message to show deprecation. <>= def __str__(self): return self.printsection() def __setitem__(self,key,value): if key == "saves": raise StarError("""Setting the saves key is deprecated. Add the save block to an enclosing block collection (e.g. CIF or STAR file) with this block as child""") self.AddItem(key,value) def __getitem__(self,key): if key == "saves": raise StarError("""The saves key is deprecated. Access the save block from the enclosing block collection (e.g. CIF or STAR file object)""") try: rawitem,is_value = self.GetFullItemValue(key) except KeyError: if self.dictionary: # send the dictionary the required key and a pointer to us try: new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) except StarDerivationFailure: #try now with defaults included try: new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=True) except StarDerivationFailure as s: print("In StarBlock.__getitem__, " + repr(s)) raise KeyError('No such item: %s' % key) print('Set %s to derived value %s' % (key, repr(new_value))) return new_value else: raise KeyError('No such item: %s' % key) # we now have an item, we can try to convert it to a number if that is appropriate # note numpy values are never stored but are converted to lists if not self.dictionary or not key in self.dictionary: return rawitem print('%s: is_value %s provide_value %s value %s' % (key,repr( is_value ),repr( self.provide_value ),repr( rawitem ))) if is_value: if self.provide_value: return rawitem else: print('Turning %s into string' % repr( rawitem )) return self.convert_to_string(key) else: # a string if self.provide_value and ((not isinstance(rawitem,list) and rawitem != '?' and rawitem != ".") or \ (isinstance(rawitem,list) and '?' not in rawitem and '.' not in rawitem)): return self.dictionary.change_type(key,rawitem) elif self.provide_value: # catch the question marks do_calculate = False if isinstance(rawitem,(list,tuple)): known = [a for a in rawitem if a != '?'] if len(known) == 0: #all questions do_calculate = True elif rawitem == '?': do_calculate = True if do_calculate: # remove old value del self[key] try: new_value = self.dictionary.derive_item(key,self,store_value=True,allow_defaults=False) except StarDerivationFailure as s: try: new_value = self.dictionary.derive_item(key,self,store_value=True,allow_defaults=True) except StarDerivationFailure as s: print("Could not turn %s into a value:" + repr(s)) return rawitem else: print('Set %s to derived value %s' % (key, repr( new_value ))) return new_value return rawitem #can't do anything def __delitem__(self,key): self.RemoveItem(key) def __len__(self): blen = len(self.block) return blen def __nonzero__(self): if self.__len__() > 0: return 1 return 0 # keys returns all internal keys def keys(self): return list(self.block.keys()) #always lower case def values(self): return [self[a] for a in self.keys()] def items(self): return list(zip(self.keys(),self.values())) def __contains__(self,key): if isinstance(key,(unicode,str)) and key.lower() in self.keys(): return True return False def has_key(self,key): return key in self def has_key_or_alias(self,key): """Check if a dataname or alias is available in the block""" initial_test = key in self if initial_test: return True elif self.dictionary: aliases = [k for k in self.dictionary.alias_table.get(key,[]) if self.has_key(k)] if len(aliases)>0: return True return False def get(self,key,default=None): if key in self: retval = self.__getitem__(key) else: retval = default return retval def clear(self): self.block = {} self.loops = {} self.item_order = [] self.true_case = {} # doesn't appear to work def copy(self): newcopy = StarBlock() newcopy.block = self.block.copy() newcopy.loops = [] newcopy.item_order = self.item_order[:] newcopy.true_case = self.true_case.copy() newcopy.loops = self.loops.copy() # return self.copy.im_class(newcopy) #catch inheritance return newcopy def update(self,adict): for key in adict.keys(): self.AddItem(key,adict[key]) @ This method is used when printing out, which is why it takes both names and numbers. <>= def GetItemPosition(self,itemname): """A utility function to get the numerical order in the printout of `itemname`. An item has coordinate `(loop_no,pos)` with the top level having a `loop_no` of -1. If an integer is passed to the routine then it will return the position of the loop referenced by that number.""" if isinstance(itemname,int): # return loop position return (-1, self.item_order.index(itemname)) if not itemname in self: raise ValueError('No such dataname %s' % itemname) testname = itemname.lower() if testname in self.item_order: return (-1,self.item_order.index(testname)) loop_no = self.FindLoop(testname) loop_pos = self.loops[loop_no].index(testname) return loop_no,loop_pos @ This routine moves around the order of objects in the printout. We can only move an item within the loop in which it appears. <>= def ChangeItemOrder(self,itemname,newpos): """Move the printout order of `itemname` to `newpos`. If `itemname` is in a loop, `newpos` refers to the order within the loop.""" if isinstance(itemname,(unicode,str)): true_name = itemname.lower() else: true_name = itemname loopno = self.FindLoop(true_name) if loopno < 0: #top level self.item_order.remove(true_name) self.item_order.insert(newpos,true_name) else: self.loops[loopno].remove(true_name) self.loops[loopno].insert(newpos,true_name) <>= def GetItemOrder(self): """Return a list of datanames in the order in which they will be printed. Loops are referred to by numerical index""" return self.item_order[:] @ Adding a data item. We check for consistency, by making sure the new item is not in the block already. If it is, we replace it (consistent with the meaning of square brackets in Python), unless [[self.overwrite]] is False, in which case an error is raised. We skip checking of data values if the [[precheck]] value is true- this is typically set if the item is being read from a file, and so is already checked, or will be checked in bulk at the end. Note that all strings are stored internally as unicode. <>= def AddItem(self,key,value,precheck=False): """Add dataname `key` to block with value `value`. `value` may be a single value, a list or a tuple. If `precheck` is False (the default), all values will be checked and converted to unicode strings as necessary. If `precheck` is True, this checking is bypassed. No checking is necessary when values are read from a CIF file as they are already in correct form.""" if not isinstance(key,(unicode,str)): raise TypeError('Star datanames are strings only (got %s)' % repr( key )) key = unicode(key) #everything is unicode internally if not precheck: self.check_data_name(key,self.maxnamelength) # make sure no nasty characters # check for overwriting if key in self: if not self.overwrite: raise StarError( 'Attempt to insert duplicate item name %s' % key) if not precheck: #need to sanitise regval,empty_val = self.regularise_data(value) pure_string = check_stringiness(regval) self.check_item_value(regval) else: regval,empty_val = value,None pure_string = True # update ancillary information first lower_key = key.lower() if not lower_key in self and self.FindLoop(lower_key)<0: #need to add to order self.item_order.append(lower_key) # always remove from our case table in case the case is different try: del self.true_case[lower_key] except KeyError: pass self.true_case[lower_key] = key if pure_string: self.block.update({lower_key:[regval,empty_val]}) else: self.block.update({lower_key:[empty_val,regval]}) @ This is the original routine for adding a loop item, left in for consistency with old versions. Do not use. <>= def AddLoopItem(self,incomingdata,precheck=False,maxlength=-1): """*Deprecated*. Use `AddItem` followed by `CreateLoop` if necessary.""" # print "Received data %s" % `incomingdata` # we accept tuples, strings, lists and dicts!! # Direct insertion: we have a string-valued key, with an array # of values -> single-item into our loop if isinstance(incomingdata[0],(tuple,list)): # a whole loop keyvallist = zip(incomingdata[0],incomingdata[1]) for key,value in keyvallist: self.AddItem(key,value) self.CreateLoop(incomingdata[0]) elif not isinstance(incomingdata[0],(unicode,str)): raise TypeError('Star datanames are strings only (got %s)' % repr( incomingdata[0] )) else: self.AddItem(incomingdata[0],incomingdata[1]) @ Checking the data names. The CIF 1.1 standard restricts characters in a data name to ASCII 33-126 and there should be a leading underscore. Items are allowed to have the blank characters as well, i.e. ascii 09,10,13 and 32. Data items may be lists, which we need to detect before checking. We assume that the item has been regularised before this check is called. The CIF2 standard allows all of Unicode, with certain blocks disallowed. The removal of the disallowed characters takes place on file read. We have the name length as a separate call as file reading will automatically produce datanames with the correct syntax, so during file reading we do not require any checking, but we do still need to check name length. <>= def check_data_name(self,dataname,maxlength=-1): if maxlength > 0: self.check_name_length(dataname,maxlength) if dataname[0]!='_': raise StarError( 'Dataname ' + dataname + ' does not begin with _') if self.characterset=='ascii': if len ([a for a in dataname if ord(a) < 33 or ord(a) > 126]) > 0: raise StarError( 'Dataname ' + dataname + ' contains forbidden characters') else: # print 'Checking %s for unicode characterset conformance' % dataname if len ([a for a in dataname if ord(a) < 33]) > 0: raise StarError( 'Dataname ' + dataname + ' contains forbidden characters (below code point 33)') if len ([a for a in dataname if ord(a) > 126 and ord(a) < 160]) > 0: raise StarError( 'Dataname ' + dataname + ' contains forbidden characters (between code point 127-159)') if len ([a for a in dataname if ord(a) > 0xD7FF and ord(a) < 0xE000]) > 0: raise StarError( 'Dataname ' + dataname + ' contains unsupported characters (between U+D800 and U+E000)') if len ([a for a in dataname if ord(a) > 0xFDCF and ord(a) < 0xFDF0]) > 0: raise StarError( 'Dataname ' + dataname + ' contains unsupported characters (between U+FDD0 and U+FDEF)') if len ([a for a in dataname if ord(a) == 0xFFFE or ord(a) == 0xFFFF]) > 0: raise StarError( 'Dataname ' + dataname + ' contains unsupported characters (U+FFFE and/or U+FFFF)') if len ([a for a in dataname if ord(a) > 0x10000 and (ord(a) & 0xE == 0xE)]) > 0: print('%s fails' % dataname) for a in dataname: print('%x' % ord(a),end="") print() raise StarError( u'Dataname ' + dataname + u' contains unsupported characters (U+xFFFE and/or U+xFFFF)') def check_name_length(self,dataname,maxlength): if len(dataname)>maxlength: raise StarError( 'Dataname %s exceeds maximum length %d' % (dataname,maxlength)) return <>= def check_item_value(self,item): test_item = item if not isinstance(item,(list,dict,tuple)): test_item = [item] #single item list def check_one (it): if isinstance(it,unicode): if it=='': return me = self.char_check.match(it) if not me: print("Fail value check: %s" % it) raise StarError('Bad character in %s' % it) else: if me.span() != (0,len(it)): print("Fail value check, match only %d-%d in string %s" % (me.span()[0],me.span()[1],repr( it ))) raise StarError('Data item "' + repr( it ) + u'"... contains forbidden characters') [check_one(a) for a in test_item] @ Regularising data. We want the copy.deepcopy operation to work, so we cannot have any arrays passed into the master dictionary. We make sure everything goes in either as a single item or as a dict/list/tuple. We provide an empty datavalue with the same structure as the returned value so that the value/string alternate is correctly initialised/reset. Note that all string data should be Unicode. To maintain compatibility for Python 2 we apply Unicode to any string data. <>= def regularise_data(self,dataitem): """Place dataitem into a list if necessary""" from numbers import Number if isinstance(dataitem,str): return unicode(dataitem),None if isinstance(dataitem,(Number,unicode,StarList,StarDict)): return dataitem,None #assume StarList/StarDict contain unicode if necessary if isinstance(dataitem,(tuple,list)): v,s = zip(*list([self.regularise_data(a) for a in dataitem])) return list(v),list(s) #return dataitem,[None]*len(dataitem) # so try to make into a list try: regval = list(dataitem) except TypeError as value: raise StarError( str(dataitem) + ' is wrong type for data value\n' ) v,s = zip(*list([self.regularise_data(a) for a in regval])) return list(v),list(s) @ Dimension of data. This would ordinarily be the number of nested levels, and if we have a naked string, we have to return zero. We recursively burrow down to the lowest level. If a list is of zero length, we cannot burrow any further, so simply return one more than the current level. We return as well the length of the received packet. Note that we consider dataitems which are *not* tuples or lists to be primitive. This includes StarLists (which are a single data item) and numpy arrays. Unfortunately this means we have to use the ungainly check involving the __class__ property, as StarLists and Tuples are subclasses of list and tuple and will therefore count as instances of them. In the context of DDLm it is probably more elegant to define a special class for looped data rather than for primitive lists as data items. This is a method of the module, rather than belonging to any particular class. <>= def get_dim(dataitem,current=0,packlen=0): zerotypes = [int, float, str] if type(dataitem) in zerotypes: return current, packlen if not dataitem.__class__ == ().__class__ and \ not dataitem.__class__ == [].__class__: return current, packlen elif len(dataitem)>0: # print "Get_dim: %d: %s" % (current,`dataitem`) return get_dim(dataitem[0],current+1,len(dataitem)) else: return current+1,0 @ Numpy arrays are more difficult to check as they don't seem to implement automatic Python-style iteration (at least matrices don't). So we have to pick up this case while attempting to make dependence on Numpy optional. <>= def check_stringiness(data): """Check that the contents of data are all strings""" if not hasattr(data,'dtype'): #so not Numpy from numbers import Number if isinstance(data,Number): return False elif isinstance(data,(unicode,str)): return True elif data is None:return False #should be data are None :) else: for one_item in data: if not check_stringiness(one_item): return False return True #all must be strings else: #numerical python import numpy if data.ndim == 0: #a bare value if data.dtype.kind in ['S','U']: return True else: return False else: for one_item in numpy.nditer(data): print('numpy data: ' + repr( one_item )) if not check_stringiness(one_item): return False return True @ Removing a data item. We delete the item, and if it is looped, and nothing is left in the loop, we remove the loop. [[RemoveLoopItem]] is here for compatibility only. <>= def RemoveItem(self,itemname): """Remove `itemname` from the block.""" # first check any loops loop_no = self.FindLoop(itemname) testkey = itemname.lower() if testkey in self: del self.block[testkey] del self.true_case[testkey] # now remove from loop if loop_no >= 0: self.loops[loop_no].remove(testkey) if len(self.loops[loop_no])==0: del self.loops[loop_no] self.item_order.remove(loop_no) else: #will appear in order list self.item_order.remove(testkey) def RemoveLoopItem(self,itemname): """*Deprecated*. Use `RemoveItem` instead""" self.RemoveItem(itemname) @ Returning an item value. Note that a looped block has little meaning without all the items in the loop. Routine [[GetLoop]] is better in this case. This is a real time-intensive loop, so we initially assume that the key we have been passed is the right key (i.e. case is the same) and only check for case if this fails. We define an alternative call that returns both the stored value and whether or not it is a non-string value. This saves other routines performing the same check. But any StarLists are considered to be unready for use as values as they may in fact be Arrays or Matrices and therefore require their type to be changed. Note that if the value is '?', or a list of '?', we could delete the dataitem altogether, however that would lead to inconsistencies with previous calls to has_key, keys() etc. <>= def GetItemValue(self,itemname): """Return value of `itemname`. If `itemname` is looped, a list of all values will be returned.""" return self.GetFullItemValue(itemname)[0] def GetFullItemValue(self,itemname): """Return the value associated with `itemname`, and a boolean flagging whether (True) or not (False) it is in a form suitable for calculation. False is always returned for strings and `StarList` objects.""" try: s,v = self.block[itemname.lower()] except KeyError: raise KeyError('Itemname %s not in datablock' % itemname) # prefer string value unless all are None # are we a looped value? if not isinstance(s,(tuple,list)) or isinstance(s,StarList): if not_none(s): return s,False #a string value else: return v,not isinstance(v,StarList) #a StarList is not calculation-ready elif not_none(s): return s,False #a list of string values else: if len(v)>0: return v,not isinstance(v[0],StarList) return v,True @ A StarBlock allows dealing with loops on a columnar level. For row-based operations, a LoopBlock can be created with GetLoop and iterated over. <>= <> <> <> <> <> <> <> <> <> <> <> <> @ Creating loops. In the latest version of PyCIFRW, a loop is simply a collection of datanames that together make up the loop. It is indexed by a number, which goes into the item_order array to produce the loop when printing out. No check of dataname existence is done, so that a loop can be created before the datanames are provided. In order to iterate over loop packets, a LoopBlock needs to be created subsequently. When we create the loop, we remove the datanames from the item order list to prevent them being output twice, and we also remove them from any other loop. Thus, at any point in time, a dataname belongs to only one loop, but can be switched to another loop trivially. <>= def CreateLoop(self,datanames,order=-1,length_check=True): """Create a loop in the datablock. `datanames` is a list of datanames that together form a loop. If length_check is True, they should have been initialised in the block to have the same number of elements (possibly 0). If `order` is given, the loop will appear at this position in the block when printing out. A single-row loop will be created if the provided datanames are all non-lists. A loop counts as a single position.""" if length_check: # check lengths: these datanames should exist listed_values = [a for a in datanames if isinstance(self[a],list) and not isinstance(self[a],StarList)] if len(listed_values) == len(datanames): len_set = set([len(self[a]) for a in datanames]) if len(len_set)>1: raise ValueError('Request to loop datanames %s with different lengths: %s' % (repr( datanames ),repr( len_set ))) elif len(listed_values) != 0: raise ValueError('Request to loop datanames where some are single values and some are not') else: #all are unlisted, turn into lists for d in datanames: self[d] = [self[d]] # store as lower case lc_datanames = [d.lower() for d in datanames] # remove these datanames from all other loops [self.loops[a].remove(b) for a in self.loops for b in lc_datanames if b in self.loops[a]] # remove empty loops empty_loops = [a for a in self.loops.keys() if len(self.loops[a])==0] for a in empty_loops: self.item_order.remove(a) del self.loops[a] if len(self.loops)>0: loopno = max(self.loops.keys()) + 1 else: loopno = 1 self.loops[loopno] = list(lc_datanames) if order >= 0: self.item_order.insert(order,loopno) else: self.item_order.append(loopno) # remove these datanames from item ordering self.item_order = [a for a in self.item_order if a not in lc_datanames] @ Removing a loop. The looped names are not removed, but will cause chaos on output unless they are placed into a different loop or deleted. <>= def remove_loop(self,oldloop): """Remove loop referenced by [[oldloop]]. Datanames remain in the structure and should be removed separately if necessary""" # print "Removing %s: item_order %s" % (`oldloop`,self.item_order) # print "Length %d" % len(oldloop) self.item_order.remove(oldloop) self.loops.remove(oldloop) @ Adding a dataname that has already been set to a loop. While relatively trivial, we still need to check that it does not exist in any other loops, and remove this dataname from the item order if it is present. We always use the canonical lower-case form. Also, the access to self[oldname] may trigger a round of evaluation, which we wish to avoid, so we make sure to switch off calculations in this case. <>= def AddLoopName(self,oldname, newname): """Add `newname` to the loop containing `oldname`. If it is already in the new loop, no error is raised. If `newname` is in a different loop, it is removed from that loop. The number of values associated with `newname` must match the number of values associated with all other columns of the new loop or a `ValueError` will be raised.""" lower_newname = newname.lower() loop_no = self.FindLoop(oldname) if loop_no < 0: raise KeyError('%s not in loop' % oldname) if lower_newname in self.loops[loop_no]: return # check length old_provides = self.provide_value self.provide_value = False loop_len = len(self[oldname]) self.provide_value = old_provides if len(self[newname]) != loop_len: raise StarLengthError('Mismatch of loop column lengths for %s: should be %d' % (newname,loop_len)) # remove from any other loops [self.loops[a].remove(lower_newname) for a in self.loops if lower_newname in self.loops[a]] # and add to this loop self.loops[loop_no].append(lower_newname) # remove from item_order if present try: self.item_order.remove(lower_newname) except ValueError: pass @ Loops. We should distinguish two loop structures: the loop structures provided by the syntax, and the loop structures defined by the dictionary ('semantic' loops). The members of these loops do not coincide for 'joined' categories, where datanames may appear in either separate loops, or within one loop. Until we have a dictionary, we have no way to find the semantic loops. The first function below returns the particular loop block containing the specified dataname, so that we can manipulate its contents directly, and therefore refers to a syntactic loop. <>= def GetLoop(self,keyname): """Return a `StarFile.LoopBlock` object constructed from the loop containing `keyname`. `keyname` is only significant as a way to specify the loop.""" return LoopBlock(self,keyname) <>= def FindLoop(self,keyname): """Find the loop that contains `keyname` and return its numerical index or -1 if not present. The numerical index can be used to refer to the loop in other routines.""" loop_no = [a for a in self.loops.keys() if keyname.lower() in self.loops[a]] if len(loop_no)>0: return loop_no[0] else: return -1 @ Get co-looped names. Sometimes we just want names, and will get the values ourselves on a need-to-know basis. <>= def GetLoopNames(self,keyname): """Return all datanames appearing together with `keyname`""" loop_no = self.FindLoop(keyname) if loop_no >= 0: return self.loops[loop_no] else: raise KeyError('%s is not in any loop' % keyname) @ Adding to a loop. We find the loop containing the dataname that we have been passed, and then append all of the (key,values) pairs that we are passed in [[data]], which is a dictionary. We expect that the data have been sorted out for us, unlike when data are passed in [[AddLoopItem]], when there can be both unlooped and looped data in one set. The dataname passed to this routine is simply a convenient way to refer to the loop, and has no other significance. <>= def AddToLoop(self,dataname,loopdata): """*Deprecated*. Use `AddItem` followed by calls to `AddLoopName`. Add multiple columns to the loop containing `dataname`. `loopdata` is a collection of (key,value) pairs, where `key` is the new dataname and `value` is a list of values for that dataname""" self.update(loopdata) for one_name in loopdata: self.AddLoopName(dataname,one_name) @ The draft DDLm specification uses square brackets next to a pre-specified identifier to mean "the packet of this category for which the key equals this item". We implement a function which fullfils this role for use in the pythonised dREL script. At this StarFile level we have no idea as to which data name is the key, so that is passed to us from the dictionary processing layer. Note we assume a single key rather than multiple keys for this call, and let the calling layer handle multiple or missing packets. We guarantee to return a single packet, or else raise a ValueError. <>= def GetKeyedPacket(self,keyname,keyvalue,no_case=False): """Return the loop packet (a `StarPacket` object) where `keyname` has value `keyvalue`. Ignore case in `keyvalue` if `no_case` is True. `ValueError` is raised if no packet is found or more than one packet is found.""" my_loop = self.GetLoop(keyname) #print("Looking for %s in %s" % (keyvalue, my_loop.parent_block)) #print('Packet check on:' + keyname) #[print(repr(getattr(a,keyname))) for a in my_loop] if no_case: one_pack= [a for a in my_loop if getattr(a,keyname).lower()==keyvalue.lower()] else: one_pack= [a for a in my_loop if getattr(a,keyname)==keyvalue] if len(one_pack)!=1: raise ValueError("Bad packet key %s = %s: returned %d packets" % (keyname,keyvalue,len(one_pack))) print("Keyed packet: %s" % one_pack[0]) return one_pack[0] @ The current version of DDLm allows compound keys. We implement a routine to return a single packet corresponding to the values of the specified datanames. <>= def GetCompoundKeyedPacket(self,keydict): """Return the loop packet (a `StarPacket` object) where the `{key:(value,caseless)}` pairs in `keydict` take the appropriate values. Ignore case for a given `key` if `caseless` is True. `ValueError` is raised if no packet is found or more than one packet is found.""" #print "Looking for %s in %s" % (keyvalue, self.parent_block[keyname]) keynames = list(keydict.keys()) my_loop = self.GetLoop(keynames[0]) for one_key in keynames: keyval,no_case = keydict[one_key] if no_case: my_loop = list([a for a in my_loop if str(getattr(a,one_key)).lower()==str(keyval).lower()]) else: my_loop = list([a for a in my_loop if getattr(a,one_key)==keyval]) if len(my_loop)!=1: raise ValueError("Bad packet keys %s: returned %d packets" % (repr(keydict),len(my_loop))) print("Compound keyed packet: %s" % my_loop[0]) return my_loop[0] @ Semantic loops. These are loops defined by a dictionary, as opposed to the syntax. dREL requires us to be able to extract a packet by key, and then attributes of this packet are the individual objects that are found in that category, regardless of whether they co-occur in one loop or child loops. We use the dictionary ``cat_key_table'' to give us a list of keys for each category. We find the corresponding loops, extract any packets meeting the key requirements, and merge these packets. A packet for dREL use will need to be able to derive further values using the dictionary, e.g. when an attribute of that packet is requested. In order to do this derivation, we need to store the key names and values, so that the __getattr__ method of the packet can properly derive the needed non-key values. With a deriving dictionary we run the danger that we will generate keys for a child category for which no other values are defined. Such keys are pointless as the only information we have is that they come from the parent category, and so they can only be copies of the parent key, and therefore the child category is identical to the parent category as it has the same keys. We therefore do not generate keys of child categories; if child category items are present, then the key should already be present. ON the other hand, if the child category keys are present but the parent keys are missing, then we in principle know that the child keys are a subset of the parent keys, but we cannot use the key to derive any values, as the keys are opaque. The final DDLm specification allowed compound keys for categories. When combined with child categories, this means that a child key may be absent but its parent key may be present and is considered equivalent. <>= def GetMultiKeyedSemanticPacket(self,keydict,cat_id): """Return a complete packet for category `cat_id` where the keyvalues are provided as a dictionary of key:(value,caseless) pairs This routine will understand any joined loops, so if separate loops in the datafile belong to the same category hierarchy (e.g. `_atom_site` and `_atom_site_aniso`), the returned `StarPacket` object will contain datanames from the requested category and any children.""" #if len(keyvalues)==1: #simplification # return self.GetKeyedSemanticPacket(keydict[1][0],cat_id) target_keys = self.dictionary.cat_key_table[cat_id] # update the dictionary passed to us with all equivalents, for # simplicity. parallel_keys = list(zip(*target_keys)) #transpose print('Parallel keys:' + repr(parallel_keys)) print('Keydict:' + repr(keydict)) start_keys = list(keydict.keys()) for one_name in start_keys: key_set = [a for a in parallel_keys if one_name in a] for one_key in key_set: keydict[one_key] = keydict[one_name] # target_keys is a list of lists, each of which is a compound key p = StarPacket() # a little function to return the dataname for a key def find_key(key): for one_key in self.dictionary.key_equivs.get(key,[])+[key]: if self.has_key(one_key): return one_key return None for one_set in target_keys: #loop down the categories true_keys = [find_key(k) for k in one_set] true_keys = [k for k in true_keys if k is not None] if len(true_keys)==len(one_set): truekeydict = dict([(t,keydict[k]) for t,k in zip(true_keys,one_set)]) try: extra_packet = self.GetCompoundKeyedPacket(truekeydict) except KeyError: #one or more are missing continue #should try harder? except ValueError: continue else: continue print('Merging packet for keys ' + repr(one_set)) p.merge_packet(extra_packet) # the following attributes used to calculate missing values p.key = true_keys p.cif_dictionary = self.dictionary p.fulldata = self return p @ Plain single key. This is the older routine where we assume that we only have a single key per category. We still have to put the single key into a list as the __getattr__ method of the StarPacket will assume that it has been passed a list of keys. <>= def GetKeyedSemanticPacket(self,keyvalue,cat_id): """Return a complete packet for category `cat_id` where the category key for the category equals `keyvalue`. This routine will understand any joined loops, so if separate loops in the datafile belong to the same category hierarchy (e.g. `_atom_site` and `_atom_site_aniso`), the returned `StarPacket` object will contain datanames from both categories.""" target_keys = self.dictionary.cat_key_table[cat_id] target_keys = [k[0] for k in target_keys] #one only in each list p = StarPacket() # set case-sensitivity flag lcase = False if self.dictionary[target_keys[0]]['_type.contents'] in ['Code','Tag','Name']: lcase = True for cat_key in target_keys: try: extra_packet = self.GetKeyedPacket(cat_key,keyvalue,no_case=lcase) except KeyError: #missing key try: test_key = self[cat_key] #generate key if possible print('Test key is %s' % repr( test_key )) if test_key is not None and\ not (isinstance(test_key,list) and (None in test_key or len(test_key)==0)): print('Getting packet for key %s' % repr( keyvalue )) extra_packet = self.GetKeyedPacket(cat_key,keyvalue,no_case=lcase) except: #cannot be generated continue except ValueError: #none/more than one, assume none continue #extra_packet = self.dictionary.generate_default_packet(cat_id,cat_key,keyvalue) p.merge_packet(extra_packet) # the following attributes used to calculate missing values for keyname in target_keys: if hasattr(p,keyname): p.key = [keyname] break if not hasattr(p,"key"): raise ValueError("No key found for %s, packet is %s" % (cat_id,str(p))) p.cif_dictionary = self.dictionary p.fulldata = self return p @ We might also want to remove a packet by key. We operate on the data in place, and need access to the low-level information as we have to remove both the string and value elements. <>= def RemoveKeyedPacket(self,keyname,keyvalue): """Remove the packet for which dataname `keyname` takes value `keyvalue`. Only the first such occurrence is removed.""" packet_coord = list(self[keyname]).index(keyvalue) loopnames = self.GetLoopNames(keyname) for dataname in loopnames: self.block[dataname][0] = list(self.block[dataname][0]) del self.block[dataname][0][packet_coord] self.block[dataname][1] = list(self.block[dataname][1]) del self.block[dataname][1][packet_coord] @ \section{Output} The philosophy of outputting strings is to create a StringIO object, and pass this between all the routines. As there are specific rules about when a new line can occur (especially concerning semicolon-delimited strings) we subclass StringIO and fiddle with the write method. The [[grammar]] attribute is consulted to determine what output grammar to use. <>= <> <> <> <> <> <> <> <> <> <> <> @ We adjust the write method to intelligently output lines, taking care with CIF/STAR rules for output. We allow the caller to specify: (1) a line break prior to output (e.g. for a new dataname) (2) a tab stepsize, in which case we try to pad out to this value (3) that we can do a line break if we wish (4) moving to a nested indent level, starting from the current position (5) Whether or not to align the next item with the tab stops (6) The column that this item should start at. If we are past this column, it is ignored. We never insert newlines inside supplied strings. Tabs are applied after any requested line breaks, and both are applied before the next item is output. If the character is flagged as a delimiter, it is only output if the previous character is not a delimiter or if the next character will be a line break. After adding any line breaks and/or tab stops, we recognise the following situations: (1) The supplied string does not overflow the line: we output, and update the length of the current line (2) The supplied string does overflow the line. (i) If we are allowed to break, we output a linefeed, and then the string. (ii) Otherwise, we output the string (3) The supplied string contains linefeeds: we update the current line length according to the number of characters from the beginning of the line. <>= class CIFStringIO(StringIO): def __init__(self,target_width=80,**kwargs): StringIO.__init__(self,**kwargs) self.currentpos = 0 self.target_width = target_width self.tabwidth = -1 self.indentlist = [0] self.last_char = "" def write(self,outstring,canbreak=False,mustbreak=False,do_tab=True,newindent=False,unindent=False, delimiter=False,startcol=-1): """Write a string with correct linebreak, tabs and indents""" # do we need to break? if delimiter: if len(outstring)>1: raise ValueError('Delimiter %s is longer than one character' % repr( outstring )) output_delimiter = True if mustbreak: #insert a new line and indent temp_string = '\n' + ' ' * self.indentlist[-1] StringIO.write(self,temp_string) self.currentpos = self.indentlist[-1] self.last_char = temp_string[-1] if self.currentpos+len(outstring)>self.target_width: #try to break if not delimiter and outstring[0]!='\n': #ie ; if canbreak: temp_string = '\n' + ' ' * self.indentlist[-1] StringIO.write(self,temp_string) self.currentpos = self.indentlist[-1] self.last_char = temp_string[-1] else: #assume a break will be forced on next value output_delimiter = False #the line break becomes the delimiter #try to match requested column if startcol > 0: if self.currentpos < startcol: StringIO.write(self,(startcol - self.currentpos)* ' ') self.currentpos = startcol self.last_char = ' ' else: print('Could not format %s at column %d as already at %d' % (outstring,startcol,self.currentpos)) startcol = -1 #so that tabbing works as a backup #handle tabs if self.tabwidth >0 and do_tab and startcol < 0: next_stop = ((self.currentpos//self.tabwidth)+1)*self.tabwidth #print 'Currentpos %d: Next tab stop at %d' % (self.currentpos,next_stop) if self.currentpos < next_stop: StringIO.write(self,(next_stop-self.currentpos)*' ') self.currentpos = next_stop self.last_char = ' ' #calculate indentation after tabs and col setting applied if newindent: #indent by current amount if self.indentlist[-1] == 0: #first time self.indentlist.append(self.currentpos) # print 'Indentlist: ' + `self.indentlist` else: self.indentlist.append(self.indentlist[-1]+2) elif unindent: if len(self.indentlist)>1: self.indentlist.pop() else: print('Warning: cannot unindent any further') #check that we still need a delimiter if self.last_char in [' ','\n','\t']: output_delimiter = False #now output the string - every invocation comes through here if (delimiter and output_delimiter) or not delimiter: StringIO.write(self,outstring) last_line_break = outstring.rfind('\n') if last_line_break >=0: self.currentpos = len(outstring)-last_line_break else: self.currentpos = self.currentpos + len(outstring) #remember the last character if len(outstring)>0: self.last_char = outstring[-1] def set_tab(self,tabwidth): """Set the tab stop position""" self.tabwidth = tabwidth @ For non-default output lengths, we include a function which will set the internal attribute that controls maximum line length. As this is a per-block value, this function is most likely called by the StarFile object rather than directly. Two values control output line formatting: [[self.wraplength]] and [[self.maxoutlength]]. [[self.wraplength]] is the value at which the line will be wrapped normally, but long strings will not force an internal wrap inside the string; [[self.maxoutlength]] is the absolute maximum length. <>= def SetOutputLength(self,wraplength=80,maxoutlength=2048): """Set the maximum output line length (`maxoutlength`) and the line length to wrap at (`wraplength`). The wrap length is a target only and may not always be possible.""" if wraplength > maxoutlength: raise StarError("Wrap length (requested %d) must be <= Maximum line length (requested %d)" % (wraplength,maxoutlength)) self.wraplength = wraplength self.maxoutlength = maxoutlength @ Setting up the output grammar. The output grammar determines the list delimiters for CIF2/STAR2, and the available delimiters for 1.0/1.1/2.0, as well as the allowed characters <>= def set_grammar(self,new_grammar): self.string_delimiters = ["'",'"',"\n;",None] if new_grammar in ['STAR2','2.0']: self.string_delimiters += ['"""',"'''"] if new_grammar == '2.0': self.list_delimiter = " " elif new_grammar == 'STAR2': self.list_delimiter = ", " elif new_grammar not in ['1.0','1.1']: raise StarError('Request to set unknown grammar %s' % new_grammar) @ Printing a section. We allow an optional order list to be given, in case the caller wants to order things in some nice way. By default, we use the item_order attribute. Naturally, looped items are grouped together according to their order in the order list. Note that we must be careful to add spaces between data items, especially when formatting string loop data, where our string addition could get quite hairy. As we are doing so much concatenation, we use a stringIO buffer to speed it up. As an alternative, we may have formatting hints, perhaps from a template that we have input through 'process_template'. The formatting hints specify a desired column and delimiter, and an order of output. We can always satisfy the output order, but may have to fiddle with columns and delimiters depending on the datavalue contents. The [[finish_at]] and [[start_from]] arguments cause output to stop/start when one of the datanames in the arguments is found. We attempt some nice formatting by printing non-packet items with an apparent tab stop at 40 characters. And of course, we stop providing values. <>= def printsection(self,instring='',blockstart="",blockend="",indent=0,finish_at='',start_from=''): self.provide_value = False # first make an ordering self.create_ordering(finish_at,start_from) #create self.output_order # now do it... if not instring: outstring = CIFStringIO(target_width=80) # the returned string else: outstring = instring # print block delimiter outstring.write(blockstart,canbreak=True) while len(self.output_order)>0: #print "Remaining to output " + `self.output_order` itemname = self.output_order.pop(0) if not isinstance(itemname,int): #no loop item_spec = [i for i in self.formatting_hints if i['dataname'].lower()==itemname.lower()] if len(item_spec)>0: item_spec = item_spec[0] col_pos = item_spec.get('column',-1) name_pos = item_spec.get('name_pos',-1) else: col_pos = -1 item_spec = {} name_pos = -1 if col_pos < 0: col_pos = 40 outstring.set_tab(col_pos) itemvalue = self[itemname] outstring.write(self.true_case[itemname],mustbreak=True,do_tab=False,startcol=name_pos) outstring.write(' ',canbreak=True,do_tab=False,delimiter=True) #space after itemname self.format_value(itemvalue,outstring,hints=item_spec) else:# we are asked to print a loop block outstring.set_tab(10) #guess this is OK? loop_spec = [i['name_pos'] for i in self.formatting_hints if i["dataname"]=='loop'] if loop_spec: loop_indent = max(loop_spec[0],0) else: loop_indent = indent outstring.write('loop_\n',mustbreak=True,do_tab=False,startcol=loop_indent) self.format_names(outstring,indent+2,loop_no=itemname) self.format_packets(outstring,indent+2,loop_no=itemname) else: returnstring = outstring.getvalue() outstring.close() return returnstring @ Formatting a data value. Data values may be stored as strings, numbers or compound values. We call this routine recursively to format data values. We use [[compound]] to flag that we are an embedded compound value, so that we do not insert a line break before the top-level compound delimiter. If hints is supplied, it is a dictionary containing an entry 'delimiter' that requests a particular delimiter. <>= def format_value(self,itemvalue,stringsink,compound=False,hints={}): """Format a Star data value""" global have_numpy delimiter = hints.get('delimiter',None) startcol = hints.get('column',-1) if isinstance(itemvalue,str) and not isinstance(itemvalue,unicode): #not allowed raise StarError("Non-unicode value {0} found in block".format(itemvalue)) if isinstance(itemvalue,unicode): #need to sanitize stringsink.write(self._formatstring(itemvalue,delimiter=delimiter,hints=hints),canbreak = True,startcol=startcol) elif isinstance(itemvalue,(list)) or (hasattr(itemvalue,'dtype') and hasattr(itemvalue,'__iter__')): #numpy stringsink.set_tab(0) stringsink.write('[',canbreak=True,newindent=True,mustbreak=compound,startcol=startcol) if len(itemvalue)>0: self.format_value(itemvalue[0],stringsink) for listval in itemvalue[1:]: # print 'Formatting %s' % `listval` stringsink.write(self.list_delimiter,do_tab=False) self.format_value(listval,stringsink,compound=True) stringsink.write(']',unindent=True) elif isinstance(itemvalue,dict): stringsink.set_tab(0) stringsink.write('{',newindent=True,mustbreak=compound,startcol=startcol) #start a new line inside items = list(itemvalue.items()) if len(items)>0: stringsink.write("'"+items[0][0]+"'"+':',canbreak=True) self.format_value(items[0][1],stringsink) for key,value in items[1:]: stringsink.write(self.list_delimiter) stringsink.write("'"+key+"'"+":",canbreak=True) self.format_value(value,stringsink) #never break between key and value stringsink.write('}',unindent=True) elif isinstance(itemvalue,(float,int,long)) or \ (have_numpy and isinstance(itemvalue,(numpy.number))): #TODO - handle uncertainties stringsink.write(str(itemvalue),canbreak=True,startcol=startcol) #numbers else: raise ValueError('Value in unexpected format for output: %s' % repr( itemvalue )) @ Formatting a loop section. We are passed an indent and destination string, and are expected to append a list of item names to the string indented by the indicated number of spaces. If we have loops, we add those in too. <>= def format_names(self,outstring,indent=0,loop_no=-1): """Print datanames from `loop_no` one per line""" temp_order = self.loops[loop_no][:] #copy format_hints = dict([(i['dataname'],i) for i in self.formatting_hints if i['dataname'] in temp_order]) while len(temp_order)>0: itemname = temp_order.pop(0) req_indent = format_hints.get(itemname,{}).get('name_pos',indent) outstring.write(' ' * req_indent,do_tab=False) outstring.write(self.true_case[itemname],do_tab=False) outstring.write("\n",do_tab=False) @ Formatting a loop packet. Our final packet will involve collecting the ith value of each item in our particular loop. Note that we have to be careful with indentation, as the ; digraph must be recognised. <>= def format_packets(self,outstring,indent=0,loop_no=-1): alldata = [self[a] for a in self.loops[loop_no]] loopnames = self.loops[loop_no] #print 'Alldata: %s' % `alldata` packet_data = list(zip(*alldata)) #print 'Packet data: %s' % `packet_data` #create a dictionary for quick lookup of formatting requirements format_hints = dict([(i['dataname'],i) for i in self.formatting_hints if i['dataname'] in loopnames]) for position in range(len(packet_data)): if position > 0: outstring.write("\n") #new line each packet except first for point in range(len(packet_data[position])): datapoint = packet_data[position][point] format_hint = format_hints.get(loopnames[point],{}) packstring = self.format_packet_item(datapoint,indent,outstring,format_hint) outstring.write(' ',canbreak=True,do_tab=False,delimiter=True) @ Formatting a single packet item. <>= def format_packet_item(self,pack_item,indent,outstring,format_hint): # print 'Formatting %s' % `pack_item` # temporary check for any non-unicode items if isinstance(pack_item,str) and not isinstance(pack_item,unicode): raise StarError("Item {0!r} is not unicode".format(pack_item)) if isinstance(pack_item,unicode): delimiter = format_hint.get('delimiter',None) startcol = format_hint.get('column',-1) outstring.write(self._formatstring(pack_item,delimiter=delimiter),startcol=startcol) else: self.format_value(pack_item,outstring,hints = format_hint) @ Formatting a string. We make sure that the length of the item value is less than [[self.maxoutlength]], or else we should split them, and so on. We check the value for terminators and impossible apostrophes and length, before deciding whether to print it and the item on a single line. We try to respect carriage returns in the string, if the caller has tried to do the formatting for us. If we are not putting apostrophes around a string, we make the first character a space, to avoid problems if the first character of a line is a semicolon. The STAR specification states that embedded quotes are allowed so long as they are not followed by a space. So if we find any quotes followed by spaces we output a semicolon-terminated string to avoid too much messing around. This routine is called very often and could be improved. We have to catch empty strings as well, which are legal. Another gotcha concerns 'embedded' strings; if the datavalue begins with a quote, it will be output verbatim (and misunderstood) unless spaces elsewhere force quotation. Note that non-delimited strings may not start with a reserved word ('data','save','global'). The caller is allowed to request a particular delimiter, with 'None' corresponding to no delimiter and the choices being apostrophe, double quote, or semicolon. CIF2-style triple quotes are not currently supported. The 'indent' argument allows the routine to enforce indentation of multi-line strings by the specified amount. Note that this will technically change the datavalue contents by adding spaces, although for datavalues intended only for human consumption this is irrelevant. 'lbprotocol' allows use of the line-breaking protocol from CIF1.1 to express long lines, and 'pref_protocol' allows use of the CIF2 text-prefix protocol. <>= def _formatstring(self,instring,delimiter=None,standard='CIF1',indent=0,hints={}): if hints.get("reformat",False) and "\n" in instring: instring = "\n"+self.do_wrapping(instring,hints["reformat_indent"]) allowed_delimiters = set(self.string_delimiters) if len(instring)==0: allowed_delimiters.difference_update([None]) if len(instring) > (self.maxoutlength-2) or '\n' in instring: allowed_delimiters.intersection_update(["\n;","'''",'"""']) [allowed_delimiters.difference_update([None]) for k in '[]{}\v\t ,' if k in instring] if len(instring)>0 and instring[0] in '_$#;(': allowed_delimiters.difference_update([None]) if len(instring)>3 and (instring[:4].lower()=='data' or instring[:4].lower()=='save'): allowed_delimiters.difference_update([None]) if len(instring)>5 and instring[:6].lower()=='global': allowed_delimiters.difference_update([None]) if '"' in instring: allowed_delimiters.difference_update(['"',None]) if "'" in instring: allowed_delimiters.difference_update(["'",None]) out_delimiter = "\n;" #default (most conservative) if delimiter in allowed_delimiters: out_delimiter = delimiter elif "'" in allowed_delimiters: out_delimiter = "'" elif '"' in allowed_delimiters: out_delimiter = '"' if out_delimiter in ['"',"'",'"""',"'''"]: return out_delimiter + instring + out_delimiter elif out_delimiter is None: return instring # we are left with semicolon strings # use our protocols: maxlinelength = max([len(a) for a in instring.split('\n')]) if maxlinelength > self.maxoutlength: protocol_string = apply_line_folding(instring) else: protocol_string = instring # now check for embedded delimiters if "\n;" in protocol_string: prefix = "CIF:" while prefix in protocol_string: prefix = prefix + ":" protocol_string = apply_line_prefix(protocol_string,prefix+"> ") return "\n;" + protocol_string + "\n;" @ Converting a value to a string. The canonical version of a value is its string representation. This is different to its output format, which will have delimiters and various conventions applied (see below). <>= def convert_to_string(self,dataname): """Convert values held in dataname value fork to string version""" v,is_value = self.GetFullItemValue(dataname) if not is_value: return v if check_stringiness(v): return v #already strings # TODO...something else return v @ Wrapping a string If our formatting hints dictionary allows us to reformat a string, *and* the string does not contain at least three spaces in a row (implying that it is already formatted), we insert appropriate spaces and line feeds. <>= def do_wrapping(self,instring,indent=3): """Wrap the provided string""" if " " in instring: #already formatted return instring self.wrapper.initial_indent = ' '*indent self.wrapper.subsequent_indent = ' '*indent # remove leading and trailing space instring = instring.strip() # split into paragraphs paras = instring.split("\n\n") wrapped_paras = [self.wrapper.fill(p) for p in paras] return "\n".join(wrapped_paras) @ \subsection{Line folding protocol} The line folding protocol allows lines to be broken by appending a backslash as the last character of a line. It is signalled by a backslash as the first character of the line following an opening semicolon. We use it to introduce line breaks where appropriate. We search for whitespace between [[minwraplength]] and [[maxwraplength]], and if none is forthcoming we wrap at maxlength-1 (-1 to allow for the backslash). <>= def apply_line_folding(instring,minwraplength=60,maxwraplength=80): """Insert line folding characters into instring between min/max wraplength""" # first check that we need to do this lines = instring.split('\n') line_len = [len(l) for l in lines] if max(line_len) < maxwraplength and re.match("\\[ \v\t\f]*\n",instring) is None: return instring outstring = "\\\n" #header for l in lines: if len(l) < maxwraplength: outstring = outstring + l if len(l) > 0 and l[-1]=='\\': #who'da thunk it? A line ending with a backslash outstring = outstring + "\\\n" # outstring = outstring + "\n" # put back the split character else: current_bit = l while len(current_bit) > maxwraplength: space_pos = re.search('[ \v\f\t]+',current_bit[minwraplength:]) if space_pos is not None and space_pos.start()>= def remove_line_folding(instring): """Remove line folding from instring""" if re.match(r"\\[ \v\t\f]*" +"\n",instring) is not None: return re.sub(r"\\[ \v\t\f]*$" + "\n?","",instring,flags=re.M) else: return instring @ \subsection{Line indenting} CIF2 introduces a line indenting protocol for embedding arbitrary text strings in a semicolon-delimited string. If the first line ends in one or two backslashes, the text before the first backslash defines an indent that should appear at the beginning of all subsequent lines. For brevity, two backslashes are used to signal that line folding should be performed after indenting. Alternatively, the line folding signal will simply correspond to a second 'header' line in the indented text consisting of the indent followed by a backslash, optional whitespace, and a line feed. <>= def apply_line_prefix(instring,prefix): """Prefix every line in instring with prefix""" if prefix[0] != ";" and "\\" not in prefix: header = re.match(r"(\\[ \v\t\f]*" +"\n)",instring) if header is not None: print('Found line folded string for prefixing...') not_header = instring[header.end():] outstring = prefix + "\\\\\n" + prefix else: print('No folding in input string...') not_header = instring outstring = prefix + "\\\n" + prefix outstring = outstring + not_header.replace("\n","\n"+prefix) return outstring raise StarError("Requested prefix starts with semicolon or contains a backslash: " + prefix) @ Line indents are signalled by one or two backslashes at the end of the first line. If this is detected,the text before the backslash is removed from every line. We do not use regular expressions for the replacement in case the prefix contains significant characters. <>= def remove_line_prefix(instring): """Remove prefix from every line if present""" prefix_match = re.match("(?P[^;\\\n][^\n\\\\]+)(?P\\\\{1,2}[ \t\v\f]*\n)",instring) if prefix_match is not None: prefix_text = prefix_match.group('prefix') print('Found prefix %s' % prefix_text) prefix_end = prefix_match.end('folding') # keep any line folding instructions if prefix_match.group('folding')[:2]=='\\\\': #two backslashes outstring = instring[prefix_match.end('folding')-1:].replace("\n"+prefix_text,"\n") return "\\" + outstring #keep line folding first line else: outstring = instring[prefix_match.end('folding')-1:].replace("\n"+prefix_text,"\n") return outstring[1:] #drop first line ending, no longer necessary else: return instring @ \subsection{Templating} A ``template'' is a CifFile containing a single block, where the datanames are laid out in the way that the user desires. The layout elements that are picked up from the template CifFile are: (1) order (2) column position of datavalues (only the first row of a loop block counts) (3) delimiters (4) column position of datanames. Within loops all items will be indented as for the final name in the loop header. The information that is gleaned is converted to entries in the formatting_hints table which are then consulted when writing out. Note that the order from formatting_hints will override the item_order information. Additionally, if a semicolon-delimited value has a tab or sequence of 2 or more spaces after a line ending, it is assumed to be free text and the text values will be neatly formatted with the same indentation as found after the first line ending in the value. Constraints on the template: (1) There should only ever be one dataname on each line (2) loop_ and datablock tokens should appear as the only non-blank characters on their lines (3) Comments are flagged by a '#' as the first character (4) Blank lines are acceptable (5) Datavalues should use only alphanumeric characters (6) Semicolon-delimited strings are not recognised in loops <>= def process_template(template_file): """Process a template datafile to formatting instructions""" template_as_cif = StarFile(template_file,grammar="2.0").first_block() if isinstance(template_file,(unicode,str)): template_string = open(template_file).read() else: #a StringIO object template_file.seek(0) #reset template_string = template_file.read() #template_as_lines = template_string.split("\n") #template_as_lines = [l for l in template_as_lines if len(l)>0 and l[0]!='#'] #template_as_lines = [l for l in template_as_lines if l.split()[0] != 'loop_'] #template_full_lines = dict([(l.split()[0],l) for l in template_as_lines if len(l.split())>0]) form_hints = [] #ordered array of hint dictionaries find_indent = "^ +" for item in template_as_cif.item_order: #order of input if not isinstance(item,int): #not nested hint_dict = {"dataname":item} # find the line in the file start_pos = re.search("(^[ \t]*(?P" + item + ")[ \t\n]+)(?P([\\S]+)|(^;))",template_string,re.I|re.M) if start_pos.group("spec") != None: spec_pos = start_pos.start("spec")-start_pos.start(0) spec_char = template_string[start_pos.start("spec"):start_pos.start("spec")+3] if spec_char[0] in '\'";': hint_dict.update({"delimiter":spec_char[0]}) if spec_char == '"""' or spec_char == "'''": hint_dict.update({"delimiter":spec_char}) if spec_char[0] != ";": #so we need to work out the column number hint_dict.update({"column":spec_pos}) else: #need to put in the carriage return hint_dict.update({"delimiter":"\n;"}) # can we format the text? text_val = template_as_cif[item] hint_dict["reformat"] = "\n\t" in text_val or "\n " in text_val if hint_dict["reformat"]: #find the indentation p = re.search(find_indent,text_val,re.M) if p.group() is not None: hint_dict["reformat_indent"]=p.end() - p.start() if start_pos.group('name') != None: name_pos = start_pos.start('name') - start_pos.start(0) hint_dict.update({"name_pos":name_pos}) #print '%s: %s' % (item,`hint_dict`) form_hints.append(hint_dict) else: #loop block testnames = template_as_cif.loops[item] total_items = len(template_as_cif.loops[item]) testname = testnames[0] #find the loop spec line in the file loop_regex = "(^[ \t]*(?Ploop_)[ \t\n\r]+(?P" + testname + ")([ \t\n\r]+_[\\S]+){%d}[ \t]*$(?P(.(?!_loop|_[\\S]+))*))" % (total_items - 1) loop_line = re.search(loop_regex,template_string,re.I|re.M|re.S) loop_so_far = loop_line.end() packet_text = loop_line.group('packet') loop_indent = loop_line.start('loop') - loop_line.start(0) form_hints.append({"dataname":'loop','name_pos':loop_indent}) packet_regex = "[ \t]*(?P(?P'''([^\n\r\f']*)''')|(?P'([^\n\r\f']*)'+)|(?P\"([^\n\r\"]*)\"+)|(?P[^\\s]+))" packet_pos = re.finditer(packet_regex,packet_text) line_end_pos = re.finditer("^",packet_text,re.M) next_end = next(line_end_pos).end() last_end = next_end for loopname in testnames: #find the name in the file for name pos name_regex = "(^[ \t]*(?P" + loopname + "))" name_match = re.search(name_regex,template_string,re.I|re.M|re.S) loop_name_indent = name_match.start('name')-name_match.start(0) hint_dict = {"dataname":loopname,"name_pos":loop_name_indent} #find the value thismatch = next(packet_pos) while thismatch.start('all') > next_end: try: last_end = next_end next_end = next(line_end_pos).start() print('next end %d' % next_end) except StopIteration: break print('Start %d, last_end %d' % (thismatch.start('all'),last_end)) col_pos = thismatch.start('all') - last_end + 1 if thismatch.group('none') is None: if thismatch.group('sqqq') is not None: hint_dict.update({'delimiter':"'''"}) else: hint_dict.update({'delimiter':thismatch.groups()[0][0]}) hint_dict.update({'column':col_pos}) print('%s: %s' % (loopname,repr( hint_dict ))) form_hints.append(hint_dict) return form_hints @ Creating a proper ordering for output from the template information. When we output, we expect the ordering to consist of a sequence of datanames or loop references. Our templated ordering is essentially a list of datanames, so we now have to find which loops each dataname corresponds to and adjust each loops ordering accordingly. For dictionary use we allow only a segment of the file to be output be specifying a finish_at/start_from dataname. For consistency, we default to outputting nothing if start_from is not found, and outputting everything if finish_at is not found. <>= def create_ordering(self,finish_at,start_from): """Create a canonical ordering that includes loops using our formatting hints dictionary""" requested_order = list([i['dataname'] for i in self.formatting_hints if i['dataname']!='loop']) new_order = [] for item in requested_order: if isinstance(item,unicode) and item.lower() in self.item_order: new_order.append(item.lower()) elif item in self: #in a loop somewhere target_loop = self.FindLoop(item) if target_loop not in new_order: new_order.append(target_loop) # adjust loop name order loopnames = self.loops[target_loop] loop_order = [i for i in requested_order if i in loopnames] unordered = [i for i in loopnames if i not in loop_order] self.loops[target_loop] = loop_order + unordered extras = list([i for i in self.item_order if i not in new_order]) self.output_order = new_order + extras # now handle partial output if start_from != '': if start_from in requested_order: sfi = requested_order.index(start_from) loop_order = [self.FindLoop(k) for k in requested_order[sfi:] if self.FindLoop(k)>0] candidates = list([k for k in self.output_order if k in requested_order[sfi:]]) cand_pos = len(new_order) if len(candidates)>0: cand_pos = self.output_order.index(candidates[0]) if len(loop_order)>0: cand_pos = min(cand_pos,self.output_order.index(loop_order[0])) if cand_pos < len(self.output_order): print('Output starts from %s, requested %s' % (self.output_order[cand_pos],start_from)) self.output_order = self.output_order[cand_pos:] else: print('Start is beyond end of output list') self.output_order = [] elif start_from in extras: self.output_order = self.output_order[self.output_order.index(start_from):] else: self.output_order = [] if finish_at != '': if finish_at in requested_order: fai = requested_order.index(finish_at) loop_order = list([self.FindLoop(k) for k in requested_order[fai:] if self.FindLoop(k)>0]) candidates = list([k for k in self.output_order if k in requested_order[fai:]]) cand_pos = len(new_order) if len(candidates)>0: cand_pos = self.output_order.index(candidates[0]) if len(loop_order)>0: cand_pos = min(cand_pos,self.output_order.index(loop_order[0])) if cand_pos < len(self.output_order): print('Output finishes before %s, requested before %s' % (self.output_order[cand_pos],finish_at)) self.output_order = self.output_order[:cand_pos] else: print('All of block output') elif finish_at in extras: self.output_order = self.output_order[:self.output_order.index(finish_at)] #print('Final order: ' + repr(self.output_order)) @ Merging. Normally merging of dictionaries is done at the data file level, i.e. a whole block is replaced or added. However, in 'overlay' mode, individual keys are added/replaced, which is a block level operation. Looped item overlaps are tricky. We distinguish two cases: at least one key in common, and all keys in common. The latter implies addition of rows only. The former implies deletion of all co-occuring looped items (as they will otherwise have data of different lengths) and therefore either completely replacing the previous item, or adding the new data to the end, and including the other co-looped items. But this would mean that we were passed a loop block with different data lengths in the new object, which is illegal, so we can only add to the end if the new dictionary contains a subset of the attributes in the current dictionary. Therefore we have the following rules (1) Identical attributes in new and old -> append (2) New contains subset of old -> append values for common items and delete extra looped items (3) Old contains subset of new -> new completely replaces old The [[match_att]] keyword is used when old and new blocks have been matched based on an internal attribute (usually _name or _item.name). This attribute should not become looped in overlay mode, obviously, so we need to have a record of it just in case. The rel_keys keyword contains a list of datanames which act as unique keys (in a database sense) inside loop structures. If any keys match in separate datablocks, the row will not be added, but simply replaced. <>= def merge(self,new_block,mode="strict",match_att=[],match_function=None, rel_keys = []): if mode == 'strict': for key in new_block.keys(): if key in self and key not in match_att: raise StarError( "Identical keys %s in strict merge mode" % key) elif key not in match_att: #a new dataname self[key] = new_block[key] # we get here if there are no keys in common, so we can now copy # the loops and not worry about overlaps for one_loop in new_block.loops.values(): self.CreateLoop(one_loop) # we have lost case information self.true_case.update(new_block.true_case) elif mode == 'replace': newkeys = list(new_block.keys()) for ma in match_att: try: newkeys.remove(ma) #don't touch the special ones except ValueError: pass for key in new_block.keys(): if isinstance(key,unicode): self[key] = new_block[key] # creating the loop will remove items from other loops for one_loop in new_block.loops.values(): self.CreateLoop(one_loop) # we have lost case information self.true_case.update(new_block.true_case) elif mode == 'overlay': print('Overlay mode, current overwrite is %s' % self.overwrite) raise StarError('Overlay block merge mode not implemented') save_overwrite = self.overwrite self.overwrite = True for attribute in new_block.keys(): if attribute in match_att: continue #ignore this one new_value = new_block[attribute] #non-looped items if new_block.FindLoop(attribute)<0: #not looped self[attribute] = new_value my_loops = self.loops.values() perfect_overlaps = [a for a in new_block.loops if a in my_loops] for po in perfect_overlaps: loop_keys = [a for a in po if a in rel_keys] #do we have a key? try: newkeypos = map(lambda a:newkeys.index(a),loop_keys) newkeypos = newkeypos[0] #one key per loop for now loop_keys = loop_keys[0] except (ValueError,IndexError): newkeypos = [] overlap_data = map(lambda a:listify(self[a]),overlaps) #old packet data new_data = map(lambda a:new_block[a],overlaps) #new packet data packet_data = transpose(overlap_data) new_p_data = transpose(new_data) # remove any packets for which the keys match between old and new; we # make the arbitrary choice that the old data stays if newkeypos: # get matching values in new list print("Old, new data:\n%s\n%s" % (repr(overlap_data[newkeypos]),repr(new_data[newkeypos]))) key_matches = filter(lambda a:a in overlap_data[newkeypos],new_data[newkeypos]) # filter out any new data with these key values new_p_data = filter(lambda a:a[newkeypos] not in key_matches,new_p_data) if new_p_data: new_data = transpose(new_p_data) else: new_data = [] # wipe out the old data and enter the new stuff byebyeloop = self.GetLoop(overlaps[0]) # print("Removing '%r' with overlaps '%r'" % (byebyeloop, overlaps)) # Note that if, in the original dictionary, overlaps are not # looped, GetLoop will return the block itself. So we check # for this case... if byebyeloop != self: self.remove_loop(byebyeloop) self.AddLoopItem((overlaps,overlap_data)) #adding old packets for pd in new_p_data: #adding new packets if pd not in packet_data: for i in range(len(overlaps)): #don't do this at home; we are appending #to something in place self[overlaps[i]].append(pd[i]) self.overwrite = save_overwrite <>= class StarError(Exception): def __init__(self,value): self.value = value def __str__(self): return '\nStar Format error: '+ self.value class StarLengthError(Exception): def __init__(self,value): self.value = value def __str__(self): return '\nStar length error: ' + self.value class StarDerivationError(Exception): def __init__(self,fail_name): self.fail_name = fail_name def __str__(self): return "Derivation of %s failed, None returned" % self.fail_name # # This is subclassed from AttributeError in order to allow hasattr # to work. # class StarDerivationFailure(AttributeError): def __init__(self,fail_name): self.fail_name = fail_name def __str__(self): return "Derivation of %s failed" % self.fail_name @ \section{Utility functions} These functions do not depend on knowing the internals of the various classes and are therefore kept outside of the class definitions to allow general use. <>= <> <> <> <> <> <> <> @ Listify - used to allow uniform treatment of datanames - otherwise sequence functions might operate on a string instead of a list. <>= def listify(item): if isinstance(item,unicode): return [item] else: return item #Transpose the list of lists passed to us def transpose(base_list): new_lofl = [] full_length = len(base_list) opt_range = range(full_length) for i in range(len(base_list[0])): new_packet = [] for j in opt_range: new_packet.append(base_list[j][i]) new_lofl.append(new_packet) return new_lofl # This routine optimised to return as quickly as possible # as it is called a lot. def not_none(itemlist): """Return true only if no values of None are present""" if itemlist is None: return False if not isinstance(itemlist,(tuple,list)): return True for x in itemlist: if not not_none(x): return False return True <>= <> <> <> @ When loading values, we want to iterate over the items until a "stop_" token is found - this is communicated via the "popout" attribute changing to True. We save the __iter__ method for iterating over packets. Also, when a new packet is begun, all subloops should be extended correspondingly. We are in a special situation where we do not enforce length matching, as we assume that things will be loaded in as we go. Each yield returns a list which should be appended to with a unitary item. So, as the number of packets increases, we need to make sure that the lowest level lists are extended as needed with empty lists. <>= def load_iter(self,coords=[]): count = 0 #to create packet index while not self.popout: # ok, we have a new packet: append a list to our subloops for aloop in self.loops: aloop.new_enclosing_packet() for iname in self.item_order: if isinstance(iname,LoopBlock): #into a nested loop for subitems in iname.load_iter(coords=coords+[count]): # print 'Yielding %s' % `subitems` yield subitems # print 'End of internal loop' else: if self.dimension == 0: # print 'Yielding %s' % `self[iname]` yield self,self[iname] else: backval = self.block[iname] for i in range(len(coords)): # print 'backval, coords: %s, %s' % (`backval`,`coords`) backval = backval[coords[i]] yield self,backval count = count + 1 # count packets self.popout = False # reinitialise # print 'Finished iterating' yield self,'###Blank###' #this value should never be used # an experimental fast iterator for level-1 loops (ie CIF) def fast_load_iter(self): targets = map(lambda a:self.block[a],self.item_order) while targets: for target in targets: yield self,target # Add another list of the required shape to take into account a new outer packet def new_enclosing_packet(self): if self.dimension > 1: #otherwise have a top-level list for iname in self.keys(): #includes lower levels target_list = self[iname] for i in range(3,self.dimension): #dim 2 upwards are lists of lists of... target_list = target_list[-1] target_list.append([]) # print '%s now %s' % (iname,`self[iname]`) @ We recursively expand out all values in nested loops and return a simple dictionary type. Although it only seems to make sense to call this from a dimension 0 LoopBlock, if we are not a level 0 LoopBlock, we drill down until we get a simple value to return, then start looping. We want to build up a return dictionary by adding keys from the deeper loops, but if we simply use the dictionary update method, we will find that we have stale keys from previous inner loops. Therefore, we keep our values as (key,value) tuples which we turn into a Star packet at the last moment. This is now updated to return StarPackets, which are like lists except that they also have attributes set. <>= def recursive_iter(self,dict_so_far={},coord=[]): # print "Recursive iter: coord %s, keys %s, dim %d" % (`coord`,`self.block.keys()`,self.dimension) my_length = 0 top_items = self.block.items() top_values = self.block.values() #same order as items drill_values = self.block.values() for dimup in range(0,self.dimension): #look higher in the tree if len(drill_values)>0: #this block has values drill_values=drill_values[0] #drill in else: raise StarError("Malformed loop packet %s" % repr( top_items[0] )) my_length = len(drill_values[0]) #length of 'string' entry if self.dimension == 0: #top level for aloop in self.loops: for apacket in aloop.recursive_iter(): # print "Recursive yielding %s" % repr( dict(top_items + apacket.items()) ) prep_yield = StarPacket(top_values+apacket.values()) #straight list for name,value in top_items + apacket.items(): setattr(prep_yield,name,value) yield prep_yield else: #in some loop for i in range(my_length): kvpairs = map(lambda a:(a,self.coord_to_group(a,coord)[i]),self.block.keys()) kvvals = map(lambda a:a[1],kvpairs) #just values # print "Recursive kvpairs at %d: %s" % (i,repr( kvpairs )) if self.loops: for aloop in self.loops: for apacket in aloop.recursive_iter(coord=coord+[i]): # print "Recursive yielding %s" % repr( dict(kvpairs + apacket.items()) ) prep_yield = StarPacket(kvvals+apacket.values()) for name,value in kvpairs + apacket.items(): setattr(prep_yield,name,value) yield prep_yield else: # we're at the bottom of the tree # print "Recursive yielding %s" % repr( dict(kvpairs) ) prep_yield = StarPacket(kvvals) for name,value in kvpairs: setattr(prep_yield,name,value) yield prep_yield # small function to use the coordinates. def coord_to_group(self,dataname,coords): if not isinstance(dataname,unicode): return dataname # flag inner loop processing newm = self[dataname] # newm must be a list or tuple for c in coords: # print "Coord_to_group: %s ->" % (repr( newm )), newm = newm[c] # print repr( newm ) return newm @ Return a series of LoopBlocks with the appropriate packet chosen. This does not loop over interior blocks, so called at the top level it just returns the whole star block. <>= def flat_iterator(self): my_length = 0 top_keys = self.block.keys() if len(top_keys)>0: my_length = len(self.block[top_keys[0]]) for pack_no in range(my_length): yield(self.collapse(pack_no)) <>= #No documentation flags pycifrw-4.4.6/src/TypeContentsParser.nw000066400000000000000000000041341452033532300201630ustar00rootroot00000000000000@ Noweb literate programming file for the DDLm _type.contents type specification using Yapps3. <>= # To maximize python3/python2 compatibility from __future__ import print_function from __future__ import unicode_literals from __future__ import division from __future__ import absolute_import <> %% parser TypeParser: <> <> %% @ Helper functions. We have a monitor function which we can call to save the last parsed value (and print, if we are debugging). We also have functions for stripping off delimiters from strings. Finally, we match up our loops after reading them in. Note that we have function stripextras, which is only for semicolon strings, and stripstring, which is for getting rid of the inverted commas. <>= # # helper code: we define our match tokens lastval = '' def monitor(location,value): global lastval #print 'At %s: %s' % (location,repr(value)) lastval = repr(value) return value @ <>= # first handle whitespace ignore: "([ \t\n\r])" # now the tokens token container: "[A-Za-z]+\(" token identifier: "[A-Za-z]+" token c_c_b: "\)" token o_c_b: "\(" token comma: "\," token END: '$' @ The final returned value is a possible-nested list with string-valued entries, which can then be interpreted as simple types. <>= # now the rules rule input: ( (( base_element {{p = [base_element]}} ( comma base_element {{p.append(base_element)}} # )* END {{if len(p)==1: p = p[0]}} ) )) {{return p}} rule base_element: (container element_list c_c_b {{return element_list}} | identifier ) {{return identifier}} rule element_list: ( base_element {{p = [base_element]}} ( comma base_element {{p.append(base_element)}} ) * ) {{return p}} pycifrw-4.4.6/src/YappsStarParser.nw000066400000000000000000000655761452033532300174730ustar00rootroot00000000000000@ Noweb literate programming file for Star grammar and parser specification. We are using Amit Patel's excellent context-sensitive Yapps2 parser. ' This was chosen because it enables us to process long semicolon delimited strings without running into Python recursion limits. In the original kjParsing implementation, it was impossible to get the lexer to return a single line of text within the semicolon-delimited string as that re would have matched a single line of text anywhere in the file. The resulting very long match expression only worked for text strings less than about 9000 characters in length. For further information about Yapps2, see http://theory.stanford.edu/~amitp/Yapps/ Several standards are available, of which four are implemented: 1.0, 1.1, CIF2 and STAR2. CIF2 differs from STAR2 in that lists have comma separators and no nested save frames are allowed. Note that 1.0,1.1 and CIF2/STAR2 differ in their treatment of unquoted data values beginning with brackets. <<1.0_syntax>>= <> <> %% parser StarParser: <> <> %% <<1.1_syntax>>= <> <> %% parser StarParser: <> <> %% @ The following two recipes produce CIF2 and STAR2 syntax. <>= <> <> %% parser StarParser: <> <> %% @ The STAR2 syntax <>= <> <> %% parser StarParser: <> <> %% @ Helper functions. We have a monitor function which we can call to save the last parsed value (and print, if we are debugging). We also have functions for stripping off delimiters from strings. Finally, we match up our loops after reading them in. Note that we have function stripextras, which is only for semicolon strings, and stripstring, which is for getting rid of the inverted commas. <>= # An alternative specification for the Cif Parser, based on Yapps2 # by Amit Patel (http://theory.stanford.edu/~amitp/Yapps) # # helper code: we define our match tokens lastval = '' def monitor(location,value): global lastval #print 'At %s: %s' % (location,repr(value)) lastval = repr(value) return value # Strip extras gets rid of leading and trailing whitespace, and # semicolons. def stripextras(value): from .StarFile import remove_line_folding, remove_line_prefix # we get rid of semicolons and leading/trailing terminators etc. import re jj = re.compile("[\n\r\f \t\v]*") semis = re.compile("[\n\r\f \t\v]*[\n\r\f]\n*;") cut = semis.match(value) if cut: #we have a semicolon-delimited string nv = value[cut.end():len(value)-2] try: if nv[-1]=='\r': nv = nv[:-1] except IndexError: #empty data value pass # apply protocols nv = remove_line_prefix(nv) nv = remove_line_folding(nv) return nv else: cut = jj.match(value) if cut: return stripstring(value[cut.end():]) return value # helper function to get rid of inverted commas etc. def stripstring(value): if value: if value[0]== '\'' and value[-1]=='\'': return value[1:-1] if value[0]=='"' and value[-1]=='"': return value[1:-1] return value # helper function to get rid of triple quotes def striptriple(value): if value: if value[:3] == '"""' and value[-3:] == '"""': return value[3:-3] if value[:3] == "'''" and value[-3:] == "'''": return value[3:-3] return value # helper function to populate a StarBlock given a list of names # and values . # # Note that there may be an empty list at the very end of our itemlists, # so we remove that if necessary. # def makeloop(target_block,loopdata): loop_seq,itemlists = loopdata if itemlists[-1] == []: itemlists.pop(-1) # print('Making loop with %s' % repr(itemlists)) step_size = len(loop_seq) for col_no in range(step_size): target_block.AddItem(loop_seq[col_no], itemlists[col_no::step_size],precheck=True) # now construct the loop try: target_block.CreateLoop(loop_seq) #will raise ValueError on problem except ValueError: error_string = 'Incorrect number of loop values for loop containing %s' % repr(loop_seq) print(error_string, file=sys.stderr) raise ValueError(error_string) # return an object with the appropriate amount of nesting def make_empty(nestlevel): gd = [] for i in range(1,nestlevel): gd = [gd] return gd # this function updates a dictionary first checking for name collisions, # which imply that the CIF is invalid. We need case insensitivity for # names. # Unfortunately we cannot check loop item contents against non-loop contents # in a non-messy way during parsing, as we may not have easy access to previous # key value pairs in the context of our call (unlike our built-in access to all # previous loops). # For this reason, we don't waste time checking looped items against non-looped # names during parsing of a data block. This would only match a subset of the # final items. We do check against ordinary items, however. # # Note the following situations: # (1) new_dict is empty -> we have just added a loop; do no checking # (2) new_dict is not empty -> we have some new key-value pairs # def cif_update(old_dict,new_dict,loops): old_keys = map(lambda a:a.lower(),old_dict.keys()) if new_dict != {}: # otherwise we have a new loop #print 'Comparing %s to %s' % (repr(old_keys),repr(new_dict.keys())) for new_key in new_dict.keys(): if new_key.lower() in old_keys: raise CifError("Duplicate dataname or blockname %s in input file" % new_key) old_dict[new_key] = new_dict[new_key] # # this takes two lines, so we couldn't fit it into a one line execution statement... def order_update(order_array,new_name): order_array.append(new_name) return new_name # and finally...turn a sequence into a python dict (thanks to Stackoverflow) def pairwise(iterable): try: it = iter(iterable) while 1: yield next(it), next(it) except StopIteration: return @ We can simplify the BNC specification of Nick Spadaccini. First of all, we do not have to have type I and type II strings, which are distinguished by the presence or absence of a line feed directly preceding them and thus by being allowed a semicolon at the front or not. We take care of this by treating as whitespace all terminators except for those with a following semicolon, so that a carriage-return-semicolon sequence matches the start_sc_line uniquely. We include reserved words and save frames. The other reserved words have no rules defined, so will flag a syntax error. However, as yapps is a context-sensitive parser, it will by default make any word found starting with our reserved words into a data value if it occurs in the expected position, so we explicity exclude stuff starting with our words in the definition of data_value_1. The syntax rules below correspond to the current STAR2 paper. Commas are not allowed in non-delimited data values so that they can be used to separate list items. Note that we do not recognise characters outside the Unicode basic multilingual plane in datanames, data headings and save headings. This is due to a limitation of Python 2 unicode strings and will be removed when PyCIFRW is ported to Python 3. <>= <> <> token data_value_1: "((?!(((S|s)(A|a)(V|v)(E|e)_[^\s]*)|((G|g)(L|l)(O|o)(B|b)(A|a)(L|l)_[^\s]*)|((S|s)(T|t)(O|o)(P|p)_[^\s]*)|((D|d)(A|a)(T|t)(A|a)_[^\s]*)))[^\s\"#$',_\{\}\[\]][^\s,\{\}\[\]]*)" <>= # first handle whitespace and comments, keeping whitespace # before a semicolon ignore: "([ \t\n\r](?!;))|[ \t]" ignore: "(#.*[\n\r](?!;))|(#.*)" # now the tokens token LBLOCK: "(L|l)(O|o)(O|o)(P|p)_" # loop_ token GLOBAL: "(G|g)(L|l)(O|o)(B|b)(A|a)(L|l)_" token STOP: "(S|s)(T|t)(O|o)(P|p)_" token save_heading: u"(S|s)(A|a)(V|v)(E|e)_[][!%&\(\)*+,./:<=>?@0-9A-Za-z\\\\^`{}\|~\"#$';_\u00A0-\uD7FF\uE000-\uFDCF\uFDF0-\uFFFD\U00010000-\U0001FFFD\U00020000-\U0002FFFD\U00030000-\U0003FFFD\U00040000-\U0004FFFD\U00050000-\U0005FFFD\U00060000-\U0006FFFD\U00070000-\U0007FFFD\U00080000-\U0008FFFD\U00090000-\U0009FFFD\U000A0000-\U000AFFFD\U000B0000-\U000BFFFD\U000C0000-\U000CFFFD\U000D0000-\U000DFFFD\U000E0000-\U000EFFFD\U000F0000-\U000FFFFD\U00100000-\U0010FFFD-]+" token save_end: "(S|s)(A|a)(V|v)(E|e)_" token data_name: u"_[][!%&\(\)*+,./:<=>?@0-9A-Za-z\\\\^`{}\|~\"#$';_\u00A0-\uD7FF\uE000-\uFDCF\uFDF0-\uFFFD\U00010000-\U0001FFFD\U00020000-\U0002FFFD\U00030000-\U0003FFFD\U00040000-\U0004FFFD\U00050000-\U0005FFFD\U00060000-\U0006FFFD\U00070000-\U0007FFFD\U00080000-\U0008FFFD\U00090000-\U0009FFFD\U000A0000-\U000AFFFD\U000B0000-\U000BFFFD\U000C0000-\U000CFFFD\U000D0000-\U000DFFFD\U000E0000-\U000EFFFD\U000F0000-\U000FFFFD\U00100000-\U0010FFFD-]+" #_followed by stuff token data_heading: u"(D|d)(A|a)(T|t)(A|a)_[][!%&\(\)*+,./:<=>?@0-9A-Za-z\\\\^`{}\|~\"#$';_\u00A0-\uD7FF\uE000-\uFDCF\uFDF0-\uFFFD\U00010000-\U0001FFFD\U00020000-\U0002FFFD\U00030000-\U0003FFFD\U00040000-\U0004FFFD\U00050000-\U0005FFFD\U00060000-\U0006FFFD\U00070000-\U0007FFFD\U00080000-\U0008FFFD\U00090000-\U0009FFFD\U000A0000-\U000AFFFD\U000B0000-\U000BFFFD\U000C0000-\U000CFFFD\U000D0000-\U000DFFFD\U000E0000-\U000EFFFD\U000F0000-\U000FFFFD\U00100000-\U0010FFFD-]+" token start_sc_line: "(\n|\r\n);([^\n\r])*(\r\n|\r|\n)+" token sc_line_of_text: "[^;\r\n]([^\r\n])*(\r\n|\r|\n)+" token end_sc_line: ";" token c_c_b: "\}" token o_c_b: "\{" token c_s_b: "\]" token o_s_b: "\[" #token dat_val_nocomma_nosq: "([^\s\"#$,'_\(\{\[\]][^\s,\[\]]*)|'(('(?![\s,]))|([^\n\r\f']))*'+|\"((\"(?![\s,]))|([^\n\r\"]))*\"+" token dat_val_internal_sq: "\[([^\s\[\]]*)\]" # token dat_val_nocomma_nocurl: "([^\s\"#$,'_\(\{\[\]][^\s,}]*)|'(('(?![\s,]))|([^\n\r\f']))*'+|\"([^\n\r\"])*\"+" # For tests of new DDLm syntax - no quotes or apostrophes in strings, no commas, braces or square brackets in undelimited data values # This token for triple-quote delimited strings must come before single-quote delimited strings to avoid the opening quotes being # interpreted as a single-quote delimited string token triple_quote_data_value: "(?s)'''.*?'''|\"\"\".*?\"\"\"" token single_quote_data_value: "'([^\n\r\f'])*'+|\"([^\n\r\"])*\"+" @ Currently just a single line but we allow a whole block just in case. <>= token END: '$' @ CIF 2.0 uses spaces instead of commas to separate list values so commas are allowed in data values <>= <> token data_value_1: "((?!(((S|s)(A|a)(V|v)(E|e)_[^\s]*)|((G|g)(L|l)(O|o)(B|b)(A|a)(L|l)_[^\s]*)|((S|s)(T|t)(O|o)(P|p)_[^\s]*)|((D|d)(A|a)(T|t)(A|a)_[^\s]*)))[^\s\"#$'_\{\}\[\]][^\s\{\}\[\]]*)" <> @ CIF 1.1 does not allow unquoted data values to begin with a bracket character, but does not have bracket expressions as such. <>= # first handle whitespace and comments, keeping whitespace # before a semicolon ignore: "([ \t\n\r](?!;))|[ \t]" ignore: "(#.*[\n\r](?!;))|(#.*)" # now the tokens token LBLOCK: "(L|l)(O|o)(O|o)(P|p)_" # loop_ token GLOBAL: "(G|g)(L|l)(O|o)(B|b)(A|a)(L|l)_" token STOP: "(S|s)(T|t)(O|o)(P|p)_" token save_heading: "(S|s)(A|a)(V|v)(E|e)_[][!%&\(\)*+,./:<=>?@0-9A-Za-z\\\\^`{}\|~\"#$';_-]+" token save_end: "(S|s)(A|a)(V|v)(E|e)_" token data_name: "_[][!%&\(\)*+,./:<=>?@0-9A-Za-z\\\\^`{}\|~\"#$';_-]+" #_followed by stuff token data_heading: "(D|d)(A|a)(T|t)(A|a)_[][!%&\(\)*+,./:<=>?@0-9A-Za-z\\\\^`{}\|~\"#$';_-]+" token start_sc_line: "(\n|\r\n);([^\n\r])*(\r\n|\r|\n)+" token sc_line_of_text: "[^;\r\n]([^\r\n])*(\r\n|\r|\n)+" token end_sc_line: ";" token data_value_1: "((?!(((S|s)(A|a)(V|v)(E|e)_[^\s]*)|((G|g)(L|l)(O|o)(B|b)(A|a)(L|l)_[^\s]*)|((S|s)(T|t)(O|o)(P|p)_[^\s]*)|((D|d)(A|a)(T|t)(A|a)_[^\s]*)))[^\s\"#$'_\{\[\]][^\s]*)|'(('(?=\S))|([^\n\r\f']))*'+|\"((\"(?=\S))|([^\n\r\"]))*\"+" token END: '$' @ The original CIF specification allowed brackets to begin data values, even if not quoted. That is the only difference. <>= # first handle whitespace and comments, keeping whitespace # before a semicolon ignore: "([ \t\n\r](?!;))|[ \t]" ignore: "(#.*[\n\r](?!;))|(#.*)" # now the tokens token LBLOCK: "(L|l)(O|o)(O|o)(P|p)_" # loop_ token GLOBAL: "(G|g)(L|l)(O|o)(B|b)(A|a)(L|l)_" token STOP: "(S|s)(T|t)(O|o)(P|p)_" token save_heading: "(S|s)(A|a)(V|v)(E|e)_[][!%&\(\)*+,./:<=>?@0-9A-Za-z\\\\^`{}\|~\"#$';_-]+" token save_end: "(S|s)(A|a)(V|v)(E|e)_" token data_name: "_[][!%&\(\)*+,./:<=>?@0-9A-Za-z\\\\^`{}\|~\"#$';_-]+" #_followed by stuff token data_heading: "(D|d)(A|a)(T|t)(A|a)_[][!%&\(\)*+,./:<=>?@0-9A-Za-z\\\\^`{}\|~\"#$';_-]+" token start_sc_line: "(\n|\r\n);([^\n\r])*(\r\n|\r|\n)+" token sc_line_of_text: "[^;\r\n]([^\r\n])*(\r\n|\r|\n)+" token end_sc_line: ";" token data_value_1: "((?!(((S|s)(A|a)(V|v)(E|e)_[^\s]*)|((G|g)(L|l)(O|o)(B|b)(A|a)(L|l)_[^\s]*)|((S|s)(T|t)(O|o)(P|p)_[^\s]*)|((D|d)(A|a)(T|t)(A|a)_[^\s]*)))[^\s\"#$'_][^\s]*)|'(('(?=\S))|([^\n\r\f']))*'+|\"((\"(?=\S))|([^\n\r\"]))*\"+" token END: '$' @ The final returned value is a StarFile, with each key a datablock name. The value attached to each key is an entire dictionary for that block. We bypass the standard __setitem__ methods to gain precision in checking for duplicate blocknames and skipping name checks. Note in the following grammar that we have adjusted for some yapps idiosyncracies: in particular, a nested bracket expression needs to be distinguished from the top-level nested bracket expression otherwise the context-sensitive parser will search for all those items which could follow the top level bracket expression in nested expressions. The current version produces slightly incorrect error messages in that any type of close bracket is supposedly OK, even though only a particular type will be accepted. We also have to deal with Dimension-type lists, where there may be square brackets as part of the value (e.g. [4[5]]). This requires catching internal square brackets as well. The current grammar specification catches only this case i.e. the first element of the array can be of the form xxx[yyy]. No other elements can have this form, and there can be no trailing characters. This form can be allowed for other elements by trivial expansion of the current description but, until further notice, I do not think it is useful to allow square brackets in list values. <>= <> <> <>= <> <> @ CIF2 and STAR2 are almost identical in grammar <>= # now the rules rule input@<>: ( (( dblock@<> {{allblocks = prepared; allblocks.merge_fast(dblock)}} ( dblock@<> {{allblocks.merge_fast(dblock)}} # )* END ) | ( END {{allblocks = prepared}} ))) {{allblocks.unlock(); return allblocks}} rule dblock@<>: ( data_heading {{heading = data_heading[5:];thisbc=StarFile(characterset='unicode',standard=prepared.standard);act_heading = thisbc.NewBlock(heading,prepared.blocktype(overwrite=False));stored_block = thisbc[act_heading]}}# a data heading ( dataseq@<> #because merging may have changed the heading | save_frame@<> {{thisbc.merge_fast(save_frame,parent=stored_block)}} )* ) {{stored_block.setmaxnamelength(stored_block.maxnamelength);return (monitor('dblock',thisbc))}} # but may be empty rule dataseq@<>: data@<> ( data@<> )* rule data@<>: top_loop {{makeloop(currentblock,top_loop)}} | datakvpair {{currentblock.AddItem(datakvpair[0],datakvpair[1],precheck=True)}} #kv pair rule datakvpair: data_name data_value {{return [data_name,data_value]}} # name-value rule data_value: (data_value_1 {{thisval = data_value_1}} | delimited_data_value {{thisval = delimited_data_value}} | sc_lines_of_text {{thisval = stripextras(sc_lines_of_text)}} | bracket_expression {{thisval = bracket_expression}} ) {{return monitor('data_value',thisval)}} rule delimited_data_value: (triple_quote_data_value {{thisval = striptriple(triple_quote_data_value)}} | single_quote_data_value {{thisval = stripstring(single_quote_data_value)}} ) {{return thisval}} rule sc_lines_of_text: start_sc_line {{lines = StringIO();lines.write(start_sc_line)}} ( sc_line_of_text {{lines.write(sc_line_of_text)}} )* end_sc_line {{lines.write(end_sc_line);return monitor('sc_line_of_text',lines.getvalue())}} rule bracket_expression: square_bracket_expr {{return square_bracket_expr}} | curly_bracket_expr {{return curly_bracket_expr}} # due to the inability of the parser to backtrack, we contruct our loops in helper functions, # and simply collect data during parsing proper. rule top_loop: LBLOCK loopfield loopvalues {{return loopfield,loopvalues}} # OK: a loopfield is either a sequence of datanames rule loopfield: ( {{loop_seq=[] }} ( ( data_name ) {{loop_seq.append(data_name)}} )* ) {{return loop_seq}} # sequence of data names rule loopvalues: ( (data_value ) {{dataloop=[data_value]}} ( (data_value ) {{dataloop.append(monitor('loopval',data_value))}} )* ) {{return dataloop}} rule save_frame@<>: save_heading {{savehead = save_heading[5:];savebc = StarFile(characterset='unicode');newname = savebc.NewBlock(savehead,prepared.blocktype(overwrite=False));stored_block = savebc[newname] }} ( dataseq@<> | save_frame@<> {{savebc.merge_fast(save_frame,parent=stored_block)}} )* save_end {{return monitor('save_frame',savebc)}} @ STAR2 specifies nested save frames and comma-separated list and table elements, whereas CIF2 has space-separated elements. <>= rule save_frame@<>: save_heading {{savehead = save_heading[5:];savebc = StarFile(characterset='unicode');newname = savebc.NewBlock(savehead,prepared.blocktype(overwrite=False));stored_block = savebc[newname] }} ( dataseq@<> | save_frame@<> {{savebc.merge_fast(save_frame,parent=stored_block)}} )* save_end {{return monitor('save_frame',savebc)}} rule square_bracket_expr: o_s_b {{this_list = []}} ( data_value {{this_list.append(data_value)}} ( "," data_value {{this_list.append(data_value)}} ) * ) * c_s_b {{return StarList(this_list)}} rule curly_bracket_expr: ( o_c_b {{table_as_list = []}} ( delimited_data_value {{table_as_list = [delimited_data_value]}} ":" data_value {{table_as_list.append(data_value)}} ( "," delimited_data_value {{table_as_list.append(delimited_data_value)}} ":" data_value {{table_as_list.append(data_value)}} ) * ) * c_c_b ) {{return StarDict(pairwise(table_as_list))}} <>= rule save_frame@<>: save_heading {{savehead = save_heading[5:];savebc = StarFile(characterset='unicode');newname = savebc.NewBlock(savehead,prepared.blocktype(overwrite=False));stored_block = savebc[newname] }} ( dataseq@<> )* save_end {{return monitor('save_frame',savebc)}} rule square_bracket_expr: o_s_b {{this_list = []}} ( data_value {{this_list.append(data_value)}} ( data_value {{this_list.append(data_value)}} ) * ) * c_s_b {{return StarList(this_list)}} rule curly_bracket_expr: ( o_c_b {{table_as_list = []}} ( delimited_data_value {{table_as_list = [delimited_data_value]}} ":" data_value {{table_as_list.append(data_value)}} ( delimited_data_value {{table_as_list.append(delimited_data_value)}} ":" data_value {{table_as_list.append(data_value)}} ) * ) * c_c_b ) {{return StarDict(pairwise(table_as_list))}} @ The CIF 1.1 grammar specification does not include bracket expressions, but does exclude brackets from beginning unquoted data values. We pass through the argument [[prepared]] so we can deal with non-standard dictionary files that contain duplicate datablocks. <>= # now the rules rule input@<>: ( (( dblock@<> {{allblocks = prepared;allblocks.merge_fast(dblock)}} ( dblock@<> {{allblocks.merge_fast(dblock)}} # )* END ) | ( END {{allblocks = prepared}} ))) {{allblocks.unlock();return allblocks}} rule dblock@<>: ( data_heading {{heading = data_heading[5:];thisbc=StarFile(characterset='unicode',standard=prepared.standard);newname = thisbc.NewBlock(heading,prepared.blocktype(overwrite=False));act_block=thisbc[newname]}}# a data heading ( dataseq@<> | save_frame@<> {{thisbc.merge_fast(save_frame,parent=act_block)}} )* # A trick to force rechecking of all datanames, which was skipped by the precheck = True option below ) {{thisbc[heading].setmaxnamelength(thisbc[heading].maxnamelength);return (monitor('dblock',thisbc))}} # but may be empty rule dataseq@<>: data@<> ( data@<> )* rule data@<>: top_loop {{makeloop(currentblock,top_loop)}} | datakvpair {{currentblock.AddItem(datakvpair[0],datakvpair[1],precheck=True)}} #kv pair rule datakvpair: data_name data_value {{return [data_name,data_value]}} # name-value rule data_value: (data_value_1 {{thisval = stripstring(data_value_1)}} | sc_lines_of_text {{thisval = stripextras(sc_lines_of_text)}} ) {{return monitor('data_value',thisval)}} rule sc_lines_of_text: start_sc_line {{lines = StringIO();lines.write(start_sc_line)}} ( sc_line_of_text {{lines.write(sc_line_of_text)}} )* end_sc_line {{lines.write(end_sc_line);return monitor('sc_line_of_text',lines.getvalue())}} # due to the inability of the parser to backtrack, we contruct our loops in helper functions, # and simply collect data during parsing proper. rule top_loop: LBLOCK loopfield loopvalues {{return loopfield,loopvalues}} # OK: a loopfield is either a sequence of dataname*,loopfield with stop # or else dataname,loopfield without stop rule loopfield: ( {{toploop=[]}} ( ( data_name ) {{toploop.append(data_name)}} )* ) {{return toploop}} # sequence of data names rule loopvalues: ( (data_value ) {{dataloop=[data_value]}} ( (data_value ) {{dataloop.append(monitor('loopval',data_value))}} )* ) {{return dataloop}} rule save_frame@<>: save_heading {{savehead = save_heading[5:];savebc = StarFile();newname=savebc.NewBlock(savehead,prepared.blocktype(overwrite=False));act_block=savebc[newname] }} ( dataseq@<> | save_frame@<> {{savebc.merge_fast(save_frame,parent=act_block)}} )* save_end {{return monitor('save_frame',savebc)}} @ Python 2/3 compatibility. We try to keep the code as portable across the 2-3 divide as we can. <>= # To maximize python3/python2 compatibility from __future__ import print_function from __future__ import unicode_literals from __future__ import division from __future__ import absolute_import from .StarFile import StarBlock,StarFile,StarList,StarDict from io import StringIO pycifrw-4.4.6/src/__init__.py000066400000000000000000000006771452033532300161220ustar00rootroot00000000000000from __future__ import absolute_import # print("Name is " + repr(__name__)) from .StarFile import StarError,ReadStar,StarList,apply_line_folding,apply_line_prefix from .CifFile_module import CifDic,CifError, CifBlock,ReadCif,ValidCifFile,ValidCifError,Validate,CifFile from .CifFile_module import get_number_with_esd,convert_type,validate_report from .StarFile import remove_line_prefix,remove_line_folding from .StarFile import check_stringiness pycifrw-4.4.6/src/drel/000077500000000000000000000000001452033532300147255ustar00rootroot00000000000000pycifrw-4.4.6/src/drel/Makefile000066400000000000000000000004001452033532300163570ustar00rootroot00000000000000# Makefile for ANBF Python based Cif handling modules # package: py_from_ast.py drel_runtime.py # %.py : %.nw notangle $< > $@ # documentation: py_from_ast.nw noweave -html -index -filter l2h py_from_ast.nw > py_from_ast.html # clean: rm -f *.pyc # pycifrw-4.4.6/src/drel/README000066400000000000000000000004121452033532300156020ustar00rootroot00000000000000This is part of the PyCIFRW Python package for parsing and transforming dREL functions. dREL is a language for specification of relationships among items in a relationally-specified data framework. You should have PLY (Python Lex/Yacc) installed as a prerequisite. pycifrw-4.4.6/src/drel/__init__.py000066400000000000000000000000151452033532300170320ustar00rootroot00000000000000# Dummy file pycifrw-4.4.6/src/drel/com_val.dic000066400000000000000000002754511452033532300170440ustar00rootroot00000000000000############################################################################## # # # COMMON DEFINITION VALUES DICTIONARY # # # ############################################################################## data_COM_VAL _dictionary.title COM_VAL _dictionary.class Import _dictionary.version 1.2.08 _dictionary.date 2007-10-11 _dictionary.uri www.iucr.org/cif/dic/com_val.dic _dictionary.ddl_conformance 3.7.09 _description.text ; This dictionary contains commonly used enumeration value sets that are imported into CIF dictionaries. ; #--------------------------------------------------------------------------- save_type_contents _definition.id 'type_contents' loop_ _enumeration_set.state _enumeration_set.detail _enumeration_set.construct Inherited 'typing inherited from referenced item' '' # alphanumerical types ------------------------------------------- Achar 'an alphabetic character' '[A-Za-z]' ANchar 'an alphanumeric character' '[A-Za-z0-9]' Pchar 'a printable character' '[()\[\]_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]' Text 'a case-sensitive string/lines of text' '[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*' Tag 'case-insensitive data item name or tag' '_ Ctag [._] Otag' Ctag 'case-insensitive category name preceding period in item tag' ' ANchar [_] +' Otag 'case-insensitive object name trailing period in item tag' ' ANchar [_] +' ######### '[()\[\]_&<>{}~!@#$%?+=*A-Za-z0-9|^-]+' Filename 'name of an external file' 'Otag' Savename 'case insensitive name of a saveframe used as a REFERENCE tag' '$ Otag' Code 'code used for indexing data or referencing data resources' '[()\[\]_&<>{}~!@#$%?+=*A-Za-z0-9|^-]+' Regex 'a REGEX conformant expression' '???????????????????????????' Date 'ISO date format yyyy-mm-dd' '[0-9][0-9][0-9][0-9]-[0-1]?[0-9]-[0-3][0-9]' YesorNo 'the flag with values of "yes", "y", "no" or "n".' '[yes]?[y]?[no]?[n]?' Uri 'an universal resource indicator string specifying a file' 'Pchar +' Version 'version digit string of the form ..' 'Count [.] Count [.] Count' Dimension 'integer dimensions of an array in square brackets' '[[] Count [,]? + []]' Range 'An inclusive range of numerical values min:max' 'Integer ? : Integer ?' # numerical types ------------------------------------------- Digit 'a single digit unsigned number' '[0-9]' Count 'an unsigned integer number' '[0-9]+' Index 'an unsigned non-zero integer number' '[1-9] Digit +' <<<<< ?????????? Integer 'a positive or negative integer number' '[+-]? Count' Float 'a floating-point real number' '-?(([0-9]+)|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?' Real 'a floating-point real number' 'Float' Imag 'a floating-point imaginary number' 'Real[jJ]' Complex 'a complex number' 'Real + Imag' Binary 'a binary number' '0b[0-1]+' Hexadecimal 'a hexadecimal number' '0x[0-7a-fA-F]+' Octal 'a octal number' '0o[0-7]+' # crystallographic types ------------------------------------ Label 'code itentifying an atom site' '[()\[\]_&<>{}~!@#$%?+=*A-Za-z0-9|^-]+' Element 'code itentifying an atom type (element symbol)' 'Achar +' Formula 'code describing a chemical formula' '[()\[\]+-=*A-Za-z0-9]+' Symop 'code itentifying the symmetry and lattice of an atom site' '[0-1]?[0-9]?[0-9]_[0-9][0-9][0-9]' save_ save_colour_RGB _definition.id 'colour_RGB' loop_ _enumeration_set.state _enumeration_set.detail black [ 000, 000, 000 ] white [ 255, 255, 255 ] grey [ 192, 192, 192 ] grey_light [ 211, 211, 211 ] grey_slate [ 112, 128, 144 ] blue [ 000, 000, 255 ] blue_light [ 176, 224, 230 ] blue_medium [ 000, 000, 205 ] blue_dark [ 025, 025, 112 ] blue_navy [ 000, 000, 128 ] blue_royal [ 065, 105, 225 ] blue_sky [ 135, 206, 235 ] blue_steel [ 070, 130, 180 ] turquoise [ 064, 224, 208 ] cyan [ 000, 255, 255 ] cyan_light [ 224, 255, 255 ] green [ 000, 255, 000 ] green_light [ 152, 251, 152 ] green_dark [ 000, 100, 000 ] green_sea [ 046, 139, 087 ] green_lime [ 050, 205, 050 ] green_olive [ 107, 142, 035 ] green_khaki [ 240, 230, 140 ] yellow [ 255, 255, 000 ] yellow_light [ 255, 255, 224 ] yellow_gold [ 255, 215, 000 ] brown [ 165, 042, 042 ] brown_sienna [ 160, 082, 045 ] brown_beige [ 245, 245, 220 ] brown_tan [ 210, 180, 140 ] salmon [ 250, 128, 114 ] salmon_light [ 255, 160, 122 ] salmon_dark [ 233, 150, 122 ] orange [ 255, 165, 000 ] orange_dark [ 255, 140, 000 ] red [ 255, 000, 000 ] red_coral [ 255, 127, 080 ] red_tomato [ 255, 099, 071 ] red_orange [ 255, 069, 000 ] red_violet [ 219, 112, 147 ] red_maroon [ 176, 048, 096 ] pink [ 255, 192, 203 ] pink_light [ 255, 182, 193 ] pink_deep [ 255, 020, 147 ] pink_hot [ 255, 105, 180 ] violet [ 238, 130, 238 ] violet_red [ 208, 032, 144 ] violet_magenta [ 255, 000, 255 ] violet_dark [ 148, 000, 211 ] violet_blue [ 138, 043, 226 ] save_ save_element_symbol _definition.id 'element_symbol' loop_ _enumeration_set.state _enumeration_set.detail Ac Actinium Ag Silver Al Aluminum Am Americium Ar Argon As Arsenic At Astatine Au Gold B Boron Ba Barium Be Beryllium Bh Bohrium Bi Bismuth Bk Berkelium Br Bromine C Carbon Ca Calcium Cd Cadmium Ce Cerium Cf Californium Cl Chlorine Cm Curium Co Cobalt Cr Chromium Cs Cesium Cu Copper Db Dubnium Ds Darmstadtium Dy Dysprosium Er Erbium Es Einsteinium Eu Europium F Fluorine Fe Iron Fm Fermium Fr Francium Ga Gallium Gd Gadolinium Ge Germanium H Hydrogen He Helium Hf Hafnium Hg Mercury Ho Holmium Hs Hassium I Iodine In Indium Ir Iridium K Potassium Kr Krypton La Lanthanum Li Lithium Lr Lawrencium Lu Lutetium Md Mendelevium Mg Magnesium Mn Manganese Mo Molybdenum Mt Meitnerium N Nitrogen Na Sodium Ne Neon Nb Niobium Nd Neodymium Ni Nickel No Nobelium Np Neptunium O Oxygen Os Osmium P Phosphorus Pd Palladium Po Polonium Pb Lead Pt Platinum Pr Praseodymium Pm Promethium Pu Plutonium Pa Protactinium Ra Radium Rb Rubidium Re Rhenium Rf Rutherfordium Rh Rhodium Rn Radon Ru Ruthenium S Sulfur Sb Antimony Sc Scandium Se Selenium Sg Seaborgium Si Silicon Sm Samarium Sn Tin Sr Strontium Ta Tantalum Tb Terbium Tc Technetium Te Tellurium Th Thorium Ti Titanium Tl Thallium Tm Thulium U Uranium Uub Ununbium Uun Ununnilium Uuu Ununumium V Vanadium W Tungsten Xe Xenon Y Yttrium Yb Ytterbium Zn Zinc Zr Zirconium save_ save_units_code _definition.id 'units_code' loop_ _enumeration_set.state _enumeration_set.detail 'centimetres' "length 'centimetres (meters * 10^( -2))'" 'millimetres' "length 'millimetres (meters * 10^( -3))'" 'nanometres' "length 'nanometres (meters * 10^( -9))'" 'angstroms' "length 'angstroms (meters * 10^(-10))'" 'picometres' "length 'picometres (meters * 10^(-12))'" 'femtometres' "length 'femtometres (meters * 10^(-15))'" 'reciprocal_centimetres' "per_length 'reciprocal centimetres (meters * 10^( -2)^-1)'" 'reciprocal_millimetres' "per_length 'reciprocal millimetres (meters * 10^( -3)^-1)'" 'reciprocal_nanometres' "per-length 'reciprocal nanometres (meters * 10^( -9)^-1)'" 'reciprocal_angstroms' "per-length 'reciprocal angstroms (meters * 10^(-10)^-1)'" 'reciprocal_picometres' "per-length 'reciprocal picometres (meters * 10^(-12)^-1)'" 'nanometre_squared' "length_squared 'nanometres squared (meters * 10^( -9))^2'" 'angstrom_squared' "length_squared 'angstroms squared (meters * 10^(-10))^2'" '8pi_angstroms_squared' "length_squared '8pi^2 * angstroms squared (meters * 10^(-10))^2'" 'picometre_squared' "length_squared 'picometres squared (meters * 10^(-12))^2'" 'nanometre_cubed' "length_cubed 'nanometres cubed (meters * 10^( -9))^3'" 'angstrom_cubed' "length_cubed 'angstroms cubed (meters * 10^(-10))^3'" 'picometre_cubed' "length_cubed 'picometres cubed (meters * 10^(-12))^3'" 'kilopascals' "pressure 'kilopascals'" 'gigapascals' "pressure 'gigapascals'" 'hours' "time 'hours'" 'minutes' "time 'minutes'" 'seconds' "time 'seconds'" 'microseconds' "time 'microseconds'" 'degrees' "angle 'degrees (of arc)'" 'degree_per_minute' "rotation_per_time 'degrees (of arc) per minute'" 'celsius' "temperature 'degrees (of temperature) Celsius'" 'kelvins' "temperature 'degrees (of temperature) Kelvin'" 'electrons' "electrons 'electrons'" 'electron_squared' "electrons-squared 'electrons squared'" 'electron_per_nanometres_cubed' "electron-density 'electrons per nanometres cubed (meters * 10^( -9))^3'" 'electron_per_angstroms_cubed' "electron-density 'electrons per angstroms cubed (meters * 10^(-10))^3'" 'electron_per_picometres_cubed' "electron-density 'electrons per picometres cubed (meters * 10^(-12))^3'" 'kilowatts' "power 'kilowatts'" 'milliamperes' "current 'milliamperes'" 'kilovolts' "emf 'kilovolts'" 'arbitrary' "arbitary 'arbitrary system of units'" save_ #--------------------------------------------------------------------------- save_atomic_number _definition.id 'atomic_number' loop_ _enumeration_default.index _enumeration_default.value H 01 D 01 H1- 01 He 02 Li 03 Li1+ 03 Be 04 Be2+ 04 B 05 C 06 N 07 O 08 O1- 08 F 09 F1- 09 Ne 10 Na 11 Na1+ 11 Mg 12 Mg2+ 12 Al 13 Al3+ 13 Si 14 Si4+ 14 P 15 S 16 Cl 17 Cl1- 17 Ar 18 K 19 K1+ 19 Ca 20 Ca2+ 20 Sc 21 Sc3+ 21 Ti 22 Ti2+ 22 Ti3+ 22 Ti4+ 22 V 23 V2+ 23 V3+ 23 V5+ 23 Cr 24 Cr2+ 24 Cr3+ 24 Mn 25 Mn2+ 25 Mn3+ 25 Mn4+ 25 Fe 26 Fe2+ 26 Fe3+ 26 Co 27 Co2+ 27 Co3+ 27 Ni 28 Ni2+ 28 Ni3+ 28 Cu 29 Cu1+ 29 Cu2+ 29 Zn 30 Zn2+ 30 Ga 31 Ga3+ 31 Ge 32 Ge4+ 32 As 33 Se 34 Br 35 Br1- 35 Kr 36 Rb 37 Rb1+ 37 Sr 38 Sr2+ 38 Y 39 Y3+ 39 Zr 40 Zr4+ 40 Nb 41 Nb3+ 41 Nb5+ 41 Mo 42 Mo3+ 42 Mo5+ 42 Mo6+ 42 Tc 43 Ru 44 Ru3+ 44 Ru4+ 44 Rh 45 Rh3+ 45 Rh4+ 45 Pd 46 Pd2+ 46 Pd4+ 46 Ag 47 Ag1+ 47 Ag2+ 47 Cd 48 Cd2+ 48 In 49 In3+ 49 Sn 50 Sn2+ 50 Sn4+ 50 Sb 51 Sb3+ 51 Sb5+ 51 Te 52 I 53 I1- 53 Xe 54 Cs 55 Cs1+ 55 Ba 56 Ba2+ 56 La 57 La3+ 57 Ce 58 Ce3+ 58 Ce4+ 58 Pr 59 Pr3+ 59 Pr4+ 59 Nd 60 Nd3+ 60 Pm 61 Sm 62 Sm3+ 62 Eu 63 Eu2+ 63 Eu3+ 63 Gd 64 Gd3+ 64 Tb 65 Tb3+ 65 Dy 66 Dy3+ 66 Ho 67 Ho3+ 67 Er 68 Er3+ 68 Tm 69 Tm3+ 69 Yb 70 Yb2+ 70 Yb3+ 70 Lu 71 Lu3+ 71 Hf 72 Hf4+ 72 Ta 73 Ta5+ 73 W 74 W6+ 74 Re 75 Os 76 Os4+ 76 Ir 77 Ir3+ 77 Ir4+ 77 Pt 78 Pt2+ 78 Pt4+ 78 Au 79 Au1+ 79 Au3+ 79 Hg 80 Hg1+ 80 Hg2+ 80 Tl 81 TL1+ 81 Tl3+ 81 Pb 82 Pb2+ 82 Pb4+ 82 Bi 83 Bi3+ 83 Bi5+ 83 Po 84 At 85 Rn 86 Fr 87 Ra 88 Ra2+ 88 Ac 89 Ac3+ 89 Th 90 Th4+ 90 Pa 91 U 92 U3+ 92 U4+ 92 U6+ 92 Np 93 Np3+ 93 Np4+ 93 Np6+ 93 Pu 94 Pu3+ 94 Pu4+ 94 Pu6+ 94 Am 95 Cm 96 Bk 97 Cf 98 save_ save_electron_count _definition.id 'electron_count' loop_ _enumeration_default.index _enumeration_default.value H 01 D 01 H1- 02 He 02 Li 03 Li1+ 02 Be 04 Be2+ 02 B 05 C 06 N 07 O 08 O1- 09 F 09 F1- 10 Ne 10 Na 11 Na1+ 10 Mg 12 Mg2+ 10 Al 13 Al3+ 10 Si 14 Si4+ 10 P 15 S 16 Cl 17 Cl1- 18 Ar 18 K 19 K1+ 18 Ca 20 Ca2+ 18 Sc 21 Sc3+ 18 Ti 22 Ti2+ 20 Ti3+ 19 Ti4+ 18 V 23 V2+ 21 V3+ 20 V5+ 18 Cr 24 Cr2+ 22 Cr3+ 21 Mn 25 Mn2+ 23 Mn3+ 22 Mn4+ 21 Fe 26 Fe2+ 24 Fe3+ 23 Co 27 Co2+ 25 Co3+ 24 Ni 28 Ni2+ 26 Ni3+ 25 Cu 29 Cu1+ 28 Cu2+ 27 Zn 30 Zn2+ 28 Ga 31 Ga3+ 28 Ge 32 Ge4+ 28 As 33 Se 34 Br 35 Br1- 36 Kr 36 Rb 37 Rb1+ 36 Sr 38 Sr2+ 36 Y 39 Y3+ 36 Zr 40 Zr4+ 36 Nb 41 Nb3+ 38 Nb5+ 36 Mo 42 Mo3+ 39 Mo5+ 37 Mo6+ 36 Tc 43 Ru 44 Ru3+ 41 Ru4+ 40 Rh 45 Rh3+ 42 Rh4+ 41 Pd 46 Pd2+ 44 Pd4+ 42 Ag 47 Ag1+ 46 Ag2+ 45 Cd 48 Cd2+ 46 In 49 In3+ 46 Sn 50 Sn2+ 48 Sn4+ 46 Sb 51 Sb3+ 48 Sb5+ 46 Te 52 I 53 I1- 54 Xe 54 Cs 55 Cs1+ 54 Ba 56 Ba2+ 54 La 57 La3+ 54 Ce 58 Ce3+ 55 Ce4+ 54 Pr 59 Pr3+ 56 Pr4+ 55 Nd 60 Nd3+ 57 Pm 61 Sm 62 Sm3+ 59 Eu 63 Eu2+ 61 Eu3+ 60 Gd 64 Gd3+ 61 Tb 65 Tb3+ 62 Dy 66 Dy3+ 63 Ho 67 Ho3+ 64 Er 68 Er3+ 65 Tm 69 Tm3+ 66 Yb 70 Yb2+ 68 Yb3+ 67 Lu 71 Lu3+ 68 Hf 72 Hf4+ 68 Ta 73 Ta5+ 68 W 74 W6+ 68 Re 75 Os 76 Os4+ 72 Ir 77 Ir3+ 74 Ir4+ 73 Pt 78 Pt2+ 76 Pt4+ 74 Au 79 Au1+ 78 Au3+ 76 Hg 80 Hg1+ 79 Hg2+ 78 Tl 81 TL1+ 80 Tl3+ 78 Pb 82 Pb2+ 80 Pb4+ 78 Bi 83 Bi3+ 80 Bi5+ 78 Po 84 At 85 Rn 86 Fr 87 Ra 88 Ra2+ 86 Ac 89 Ac3+ 86 Th 90 Th4+ 86 Pa 91 U 92 U3+ 89 U4+ 88 U6+ 84 Np 93 Np3+ 90 Np4+ 89 Np6+ 87 Pu 94 Pu3+ 91 Pu4+ 90 Pu6+ 88 Am 95 Cm 96 Bk 97 Cf 98 save_ save_ion_to_element _definition.id 'ion_to_element' loop_ _enumeration_default.index _enumeration_default.value H H D D H1- H He HE Li LI Li1+ LI Be BE Be2+ BE B B C C N N O O O1- O F F F1- F Ne NE Na NA Na1+ NA Mg MG Mg2+ MG Al AL Al3+ AL Si SI Si4+ SI P P S S Cl CL Cl1- CL Ar AR K K K1+ K Ca CA Ca2+ CA Sc SC Sc3+ SC Ti TI Ti2+ TI Ti3+ TI Ti4+ TI V V V2+ V V3+ V V5+ V Cr CR Cr2+ CR Cr3+ CR Mn MN Mn2+ MN Mn3+ MN Mn4+ MN Fe FE Fe2+ FE Fe3+ FE Co CO Co2+ CO Co3+ CO Ni NI Ni2+ NI Ni3+ NI Cu CU Cu1+ CU Cu2+ CU Zn ZN Zn2+ ZN Ga GA Ga3+ GA Ge GE Ge4+ GE As AS Se SE Br BR Br1- BR Kr KR Rb RB Rb1+ RB Sr SR Sr2+ SR Y Y Y3+ Y Zr ZR Zr4+ ZR Nb NB Nb3+ NB Nb5+ NB Mo MO Mo3+ MO Mo5+ MO Mo6+ MO Tc TC Ru RU Ru3+ RU Ru4+ RU Rh RH Rh3+ RH Rh4+ RH Pd PD Pd2+ PD Pd4+ PD Ag AG Ag1+ AG Ag2+ AG Cd CD Cd2+ CD In IN In3+ IN Sn SN Sn2+ SN Sn4+ SN Sb SB Sb3+ SB Sb5+ SB Te TE I I I1- I Xe XE Cs CS Cs1+ CS Ba BA Ba2+ BA La LA La3+ LA Ce CE Ce3+ CE Ce4+ CE Pr PR Pr3+ PR Pr4+ PR Nd ND Nd3+ ND Pm PM Sm SM Sm3+ SM Eu EU Eu2+ EU Eu3+ EU Gd GD Gd3+ GD Tb TB Tb3+ TB Dy DY Dy3+ DY Ho HO Ho3+ HO Er ER Er3+ ER Tm TM Tm3+ TM Yb YB Yb2+ YB Yb3+ YB Lu LU Lu3+ LU Hf HF Hf4+ HF Ta TA Ta5+ TA W W W6+ W Re RE Os OS Os4+ OS Ir IR Ir3+ IR Ir4+ IR Pt PT Pt2+ PT Pt4+ PT Au AU Au1+ AU Au3+ AU Hg HG Hg1+ HG Hg2+ HG Tl TL TL1+ TL Tl3+ TL Pb PB Pb2+ PB Pb4+ PB Bi BI Bi3+ BI Bi5+ BI Po PO At AT Rn RN Fr FR Ra RA Ra2+ RA Ac AC Ac3+ AC Th TH Th4+ TH Pa PA U U U3+ U U4+ U U6+ U Np NP Np3+ NP Np4+ NP Np6+ NP Pu PU Pu3+ PU Pu4+ PU Pu6+ PU Am AM Cm CM Bk BK Cf CF save_ save_atomic_mass _definition.id 'atomic_mass' loop_ _enumeration_default.index _enumeration_default.value H 1.008 D 2.008 H1- 1.008 He 4.003 Li 6.941 Li1+ 6.941 Be 9.012 Be2+ 9.012 B 10.811 C 12.011 N 14.007 O 15.999 O1- 15.999 F 18.998 F1- 18.998 Ne 20.179 Na 22.990 Na1+ 22.990 Mg 24.305 Mg2+ 24.305 Al 26.982 Al3+ 26.982 Si 28.086 Si4+ 28.086 P 30.974 S 32.066 Cl 35.453 Cl1- 35.453 Ar 39.948 K 39.098 K1+ 39.098 Ca 40.078 Ca2+ 40.078 Sc 44.956 Sc3+ 44.956 Ti 47.88 Ti2+ 47.88 Ti3+ 47.88 Ti4+ 47.88 V 50.942 V2+ 50.942 V3+ 50.942 V5+ 50.942 Cr 51.996 Cr2+ 51.996 Cr3+ 51.996 Mn 54.938 Mn2+ 54.938 Mn3+ 54.938 Mn4+ 54.938 Fe 55.847 Fe2+ 55.847 Fe3+ 55.847 Co 58.933 Co2+ 58.933 Co3+ 58.933 Ni 58.69 Ni2+ 58.69 Ni3+ 58.69 Cu 63.546 Cu1+ 63.546 Cu2+ 63.546 Zn 65.39 Zn2+ 65.39 Ga 69.723 Ga3+ 69.723 Ge 72.59 Ge4+ 72.59 As 74.922 Se 78.96 Br 79.904 Br1- 79.904 Kr 83.80 Rb 85.468 Rb1+ 85.468 Sr 87.62 Sr2+ 87.62 Y 88.906 Y3+ 88.906 Zr 91.224 Zr4+ 91.224 Nb 92.906 Nb3+ 92.906 Nb5+ 92.906 Mo 95.94 Mo3+ 95.94 Mo5+ 95.94 Mo6+ 95.94 Tc 98.906 Ru 101.07 Ru3+ 101.07 Ru4+ 101.07 Rh 102.906 Rh3+ 102.906 Rh4+ 102.906 Pd 106.42 Pd2+ 106.42 Pd4+ 106.42 Ag 107.868 Ag1+ 107.868 Ag2+ 107.868 Cd 112.41 Cd2+ 112.41 In 114.82 In3+ 114.82 Sn 118.71 Sn2+ 118.71 Sn4+ 118.71 Sb 121.75 Sb3+ 121.75 Sb5+ 121.75 Te 127.60 I 126.905 I1- 126.905 Xe 131.29 Cs 132.905 Cs1+ 132.905 Ba 137.33 Ba2+ 137.33 La 138.906 La3+ 138.906 Ce 140.12 Ce3+ 140.12 Ce4+ 140.12 Pr 140.908 Pr3+ 140.908 Pr4+ 140.908 Nd 144.24 Nd3+ 144.24 Pm 147. Sm 150.36 Sm3+ 150.36 Eu 151.96 Eu2+ 151.96 Eu3+ 151.96 Gd 157.25 Gd3+ 157.25 Tb 158.926 Tb3+ 158.926 Dy 162.5 Dy3+ 162.5 Ho 164.93 Ho3+ 164.93 Er 167.26 Er3+ 167.26 Tm 168.934 Tm3+ 168.934 Yb 173.04 Yb2+ 173.04 Yb3+ 173.04 Lu 174.967 Lu3+ 174.967 Hf 178.49 Hf4+ 178.49 Ta 180.948 Ta5+ 180.948 W 183.85 W6+ 183.85 Re 186.207 Os 190.2 Os4+ 190.2 Ir 192.22 Ir3+ 192.22 Ir4+ 192.22 Pt 195.08 Pt2+ 195.08 Pt4+ 195.08 Au 196.966 Au1+ 196.966 Au3+ 196.966 Hg 200.59 Hg1+ 200.59 Hg2+ 200.59 Tl 204.383 TL1+ 204.383 Tl3+ 204.383 Pb 207.2 Pb2+ 207.2 Pb4+ 207.2 Bi 208.980 Bi3+ 208.980 Bi5+ 208.980 Po 209. At 210. Rn 222. Fr 223. Ra 226.025 Ra2+ 226.025 Ac 227. Ac3+ 227. Th 232.038 Th4+ 232.038 Pa 231.036 U 238.029 U3+ 238.029 U4+ 238.029 U6+ 238.029 Np 237.048 Np3+ 237.048 Np4+ 237.048 Np6+ 237.048 Pu 242. Pu3+ 242. Pu4+ 242. Pu6+ 242. Am 243. Cm 247. Bk 247. Cf 249. save_ save_radius_bond _definition.id 'radius_bond' loop_ _enumeration_default.index _enumeration_default.value H 0.37 D 0.37 H1- 0.37 He 0.40 Li 1.23 Li1+ 1.23 Be 0.89 Be2+ 0.89 B 0.80 C 0.77 N 0.74 O 0.74 O1- 0.74 F 0.72 F1- 0.72 Ne 0.72 Na 1.57 Na1+ 1.57 Mg 1.36 Mg2+ 1.36 Al 1.25 Al3+ 1.25 Si 1.17 Si4+ 1.17 P 1.10 S 1.04 Cl 0.99 Cl1- 0.99 Ar 1.00 K 2.03 K1+ 2.03 Ca 1.74 Ca2+ 1.74 Sc 1.44 Sc3+ 1.44 Ti 1.35 Ti2+ 1.35 Ti3+ 1.35 Ti4+ 1.35 V 1.22 V2+ 1.22 V3+ 1.22 V5+ 1.22 Cr 1.17 Cr2+ 1.17 Cr3+ 1.17 Mn 1.17 Mn2+ 1.17 Mn3+ 1.17 Mn4+ 1.17 Fe 1.17 Fe2+ 1.17 Fe3+ 1.17 Co 1.16 Co2+ 1.16 Co3+ 1.16 Ni 1.15 Ni2+ 1.15 Ni3+ 1.15 Cu 1.17 Cu1+ 1.17 Cu2+ 1.17 Zn 1.25 Zn2+ 1.25 Ga 1.25 Ga3+ 1.25 Ge 1.22 Ge4+ 1.22 As 1.21 Se 1.17 Br 1.14 Br1- 1.14 Kr 1.14 Rb 2.16 Rb1+ 2.16 Sr 1.91 Sr2+ 1.91 Y 1.62 Y3+ 1.62 Zr 1.45 Zr4+ 1.45 Nb 1.34 Nb3+ 1.34 Nb5+ 1.34 Mo 1.29 Mo3+ 1.29 Mo5+ 1.29 Mo6+ 1.29 Tc 1.27 Ru 1.24 Ru3+ 1.24 Ru4+ 1.24 Rh 1.25 Rh3+ 1.25 Rh4+ 1.25 Pd 1.28 Pd2+ 1.28 Pd4+ 1.28 Ag 1.34 Ag1+ 1.34 Ag2+ 1.34 Cd 1.41 Cd2+ 1.41 In 1.50 In3+ 1.50 Sn 1.41 Sn2+ 1.41 Sn4+ 1.41 Sb 1.41 Sb3+ 1.41 Sb5+ 1.41 Te 1.37 I 1.33 I1- 1.33 Xe 1.33 Cs 2.35 Cs1+ 2.35 Ba 1.98 Ba2+ 1.98 La 1.69 La3+ 1.69 Ce 1.65 Ce3+ 1.65 Ce4+ 1.65 Pr 1.65 Pr3+ 1.65 Pr4+ 1.65 Nd 1.64 Nd3+ 1.64 Pm 1.63 Sm 1.66 Sm3+ 1.66 Eu 1.85 Eu2+ 1.85 Eu3+ 1.85 Gd 1.61 Gd3+ 1.61 Tb 1.59 Tb3+ 1.59 Dy 1.59 Dy3+ 1.59 Ho 1.58 Ho3+ 1.58 Er 1.57 Er3+ 1.57 Tm 1.56 Tm3+ 1.56 Yb 1.70 Yb2+ 1.70 Yb3+ 1.70 Lu 1.56 Lu3+ 1.56 Hf 1.44 Hf4+ 1.44 Ta 1.34 Ta5+ 1.34 W 1.30 W6+ 1.30 Re 1.28 Os 1.26 Os4+ 1.26 Ir 1.26 Ir3+ 1.26 Ir4+ 1.26 Pt 1.29 Pt2+ 1.29 Pt4+ 1.29 Au 1.34 Au1+ 1.34 Au3+ 1.34 Hg 1.44 Hg1+ 1.44 Hg2+ 1.44 Tl 1.55 TL1+ 1.55 Tl3+ 1.55 Pb 1.54 Pb2+ 1.54 Pb4+ 1.54 Bi 1.52 Bi3+ 1.52 Bi5+ 1.52 Po 1.53 At 1.53 Rn 1.53 Fr 1.53 Ra 1.53 Ra2+ 1.53 Ac 1.53 Ac3+ 1.53 Th 1.65 Th4+ 1.65 Pa 1.53 U 1.42 U3+ 1.42 U4+ 1.42 U6+ 1.42 Np 1.42 Np3+ 1.42 Np4+ 1.42 Np6+ 1.42 Pu 1.42 Pu3+ 1.42 Pu4+ 1.42 Pu6+ 1.42 Am 1.42 Cm 1.42 Bk 1.42 Cf 1.42 save_ save_length_neutron _definition.id 'length_neutron' loop_ _enumeration_default.index _enumeration_default.value H -3.739 D 6.671 H1- -3.739 He 3.26 Li -1.90 Li1+ -1.90 Be 7.79 Be2+ 7.79 B 5.30 C 6.646 N 9.36 O 5.803 O1- 5.803 F 5.654 F1- 5.654 Ne 4.547 Na 3.63 Na1+ 3.63 Mg 5.375 Mg2+ 5.375 Al 3.449 Al3+ 3.449 Si 4.149 Si4+ 4.149 P 5.13 S 2.847 Cl 9.577 Cl1- 9.577 Ar 1.909 K 3.71 K1+ 3.71 Ca 4.90 Ca2+ 4.90 Sc 12.29 Sc3+ 12.29 Ti -3.438 Ti2+ -3.438 Ti3+ -3.438 Ti4+ -3.438 V -0.3824 V2+ -0.382 V3+ -0.382 V5+ -0.382 Cr 3.635 Cr2+ 3.635 Cr3+ 3.635 Mn -3.73 Mn2+ -3.73 Mn3+ -3.73 Mn4+ -3.73 Fe 9.54 Fe2+ 9.54 Fe3+ 9.54 Co 2.50 Co2+ 2.50 Co3+ 2.50 Ni 10.3 Ni2+ 10.3 Ni3+ 10.3 Cu 7.718 Cu1+ 7.718 Cu2+ 7.718 Zn 5.689 Zn2+ 5.689 Ga 7.287 Ga3+ 7.287 Ge 8.192 Ge4+ 8.192 As 6.58 Se 7.970 Br 6.795 Br1- 6.795 Kr 7.80 Rb 7.08 Rb1+ 7.08 Sr 7.02 Sr2+ 7.02 Y 7.75 Y3+ 7.75 Zr 7.16 Zr4+ 7.16 Nb 7.054 Nb3+ 7.054 Nb5+ 7.054 Mo 6.95 Mo3+ 6.95 Mo5+ 6.95 Mo6+ 6.95 Tc 6.8 Ru 7.21 Ru3+ 7.21 Ru4+ 7.21 Rh 5.88 Rh3+ 5.88 Rh4+ 5.88 Pd 5.91 Pd2+ 5.91 Pd4+ 5.91 Ag 5.922 Ag1+ 5.922 Ag2+ 5.922 Cd 5.1 Cd2+ 5.1 In 4.065 In3+ 4.065 Sn 6.225 Sn2+ 6.225 Sn4+ 6.225 Sb 5.57 Sb3+ 5.57 Sb5+ 5.57 Te 5.80 I 5.28 I1- 5.28 Xe 4.85 Cs 5.42 Cs1+ 5.42 Ba 5.06 Ba2+ 5.06 La 8.24 La3+ 8.24 Ce 4.84 Ce3+ 4.84 Ce4+ 4.84 Pr 4.45 Pr3+ 4.45 Pr4+ 4.45 Nd 7.69 Nd3+ 7.69 Pm 12.6 Sm 4.2 Sm3+ 4.2 Eu 6.73 Eu2+ 6.73 Eu3+ 6.73 Gd 9.5 Gd3+ 9.5 Tb 7.38 Tb3+ 7.38 Dy 16.9 Dy3+ 16.9 Ho 8.08 Ho3+ 8.08 Er 8.03 Er3+ 8.03 Tm 7.07 Tm3+ 7.07 Yb 12.41 Yb2+ 12.41 Yb3+ 12.41 Lu 7.21 Lu3+ 7.21 Hf 7.77 Hf4+ 7.77 Ta 6.91 Ta5+ 6.91 W 4.77 W6+ 4.77 Re 9.2 Os 11.0 Os4+ 11.0 Ir 10.6 Ir3+ 10.6 Ir4+ 10.6 Pt 9.60 Pt2+ 9.60 Pt4+ 9.60 Au 7.63 Au1+ 7.63 Au3+ 7.63 Hg 12.692 Hg1+ 12.692 Hg2+ 12.692 Tl 8.776 TL1+ 8.776 Tl3+ 8.776 Pb 9.401 Pb2+ 9.401 Pb4+ 9.401 Bi 8.530 Bi3+ 8.530 Bi5+ 8.530 Po 0. At 0. Rn 0. Fr 0. Ra 10.0 Ra2+ 10.0 Ac 0. Ac3+ 0. Th 10.63 Th4+ 10.63 Pa 9.1 U 8.417 U3+ 8.417 U4+ 8.417 U6+ 8.417 Np 10.55 Np3+ 10.55 Np4+ 10.55 Np6+ 10.55 Pu 14.1 Pu3+ 14.1 Pu4+ 14.1 Pu6+ 14.1 Am 8.3 Cm 9.5 Bk 9.5 Cf 0. save_ save_dispersion_real_cu _definition.id 'dispersion_real_cu' loop_ _enumeration_default.index _enumeration_default.value H .0 D .0 H1- .0 He .0 Li .001 Li1+ .001 Be .003 Be2+ .003 B .008 C .017 N .029 O .047 O1- .047 F .069 F1- .069 Ne .097 Na 0.129 Na1+ 0.129 Mg .165 Mg2+ .165 Al .204 Al3+ .204 Si .244 Si4+ .244 P .283 S .319 Cl .348 Cl1- .348 Ar .366 K .365 K1+ .365 Ca .341 Ca2+ .341 Sc 0.285 Sc3+ 0.285 Ti .189 Ti2+ .189 Ti3+ .189 Ti4+ .189 V .035 V2+ .035 V3+ .035 V5+ .035 Cr -.198 Cr2+ -.198 Cr3+ -.198 Mn -.568 Mn2+ -.568 Mn3+ -.568 Mn4+ -.568 Fe -1.179 Fe2+ -1.179 Fe3+ -1.179 Co -2.464 Co2+ -2.464 Co3+ -2.464 Ni -2.956 Ni2+ -2.956 Ni3+ -2.956 Cu -2.019 Cu1+ -2.019 Cu2+ -2.019 Zn -1.612 Zn2+ -1.612 Ga -1.354 Ga3+ -1.354 Ge -1.163 Ge4+ -1.163 As -1.011 Se -.879 Br -.767 Br1- -.767 Kr -.665 Rb -.574 Rb1+ -.574 Sr -.465 Sr2+ -.465 Y -.386 Y3+ -.386 Zr -.314 Zr4+ -.314 Nb -.248 Nb3+ -.248 Nb5+ -.248 Mo -.191 Mo3+ -.191 Mo5+ -.191 Mo6+ -.191 Tc -.145 Ru -.105 Ru3+ -.105 Ru4+ -.105 Rh -.077 Rh3+ -.077 Rh4+ -.077 Pd -.059 Pd2+ -.059 Pd4+ -.059 Ag -.06 Ag1+ -.06 Ag2+ -.06 Cd -.079 Cd2+ -.079 In -.126 In3+ -.126 Sn -.194 Sn2+ -.194 Sn4+ -.194 Sb -.287 Sb3+ -.287 Sb5+ -.287 Te -.418 I -.579 I1- -.579 Xe -.783 Cs -1.022 Cs1+ -1.022 Ba -1.334 Ba2+ -1.334 La -1.716 La3+ -1.716 Ce -2.17 Ce3+ -2.17 Ce4+ -2.17 Pr -2.939 Pr3+ -2.939 Pr4+ -2.939 Nd -3.431 Nd3+ -3.431 Pm -4.357 Sm -5.696 Sm3+ -5.696 Eu -7.718 Eu2+ -7.718 Eu3+ -7.718 Gd -9.242 Gd3+ -9.242 Tb -9.498 Tb3+ -9.498 Dy -10.423 Dy3+ -10.423 Ho -12.255 Ho3+ -12.255 Er -9.733 Er3+ -9.733 Tm -8.488 Tm3+ -8.488 Yb -7.701 Yb2+ -7.701 Yb3+ -7.701 Lu -7.133 Lu3+ -7.133 Hf -6.715 Hf4+ -6.715 Ta -6.351 Ta5+ -6.351 W -6.048 W6+ -6.048 Re -5.79 Os -5.581 Os4+ -5.581 Ir -5.391 Ir3+ -5.391 Ir4+ -5.391 Pt -5.233 Pt2+ -5.233 Pt4+ -5.233 Au -5.096 Au1+ -5.096 Au3+ -5.096 Hg -4.99 Hg1+ -4.99 Hg2+ -4.99 Tl -4.883 TL1+ -4.883 Tl3+ -4.883 Pb -4.818 Pb2+ -4.818 Pb4+ -4.818 Bi -4.776 Bi3+ -4.776 Bi5+ -4.776 Po -4.756 At -4.772 Rn -4.787 Fr -4.833 Ra -4.898 Ra2+ -4.898 Ac -4.994 Ac3+ -4.994 Th -5.091 Th4+ -5.091 Pa -5.216 U -5.359 U3+ -5.359 U4+ -5.359 U6+ -5.359 Np -5.529 Np3+ -5.529 Np4+ -5.529 Np6+ -5.529 Pu -5.712 Pu3+ -5.712 Pu4+ -5.712 Pu6+ -5.712 Am -5.93 Cm -6.176 Bk -6.498 Cf -6.798 save_ save_dispersion_imag_cu _definition.id 'dispersion_imag_cu' loop_ _enumeration_default.index _enumeration_default.value H .0 D .0 H1- .0 He .0 Li .0 Li1+ .0 Be .001 Be2+ .001 B .004 C .009 N .018 O .032 O1- .032 F .053 F1- .053 Ne .083 Na .124 Na1+ .124 Mg .177 Mg2+ .177 Al .246 Al3+ .246 Si .33 Si4+ .33 P .434 S .557 Cl .702 Cl1- .702 Ar .872 K 1.066 K1+ 1.066 Ca 1.286 Ca2+ 1.286 Sc 1.533 Sc3+ 1.533 Ti 1.807 Ti2+ 1.807 Ti3+ 1.807 Ti4+ 1.807 V 2.11 V2+ 2.11 V3+ 2.11 V5+ 2.11 Cr 2.443 Cr2+ 2.443 Cr3+ 2.443 Mn 2.808 Mn2+ 2.808 Mn3+ 2.808 Mn4+ 2.808 Fe 3.204 Fe2+ 3.204 Fe3+ 3.204 Co 3.608 Co2+ 3.608 Co3+ 3.608 Ni .509 Ni2+ .509 Ni3+ .509 Cu .589 Cu1+ .589 Cu2+ .589 Zn .678 Zn2+ .678 Ga 0.777 Ga3+ 0.777 Ge .886 Ge4+ .886 As 1.006 Se 1.139 Br 1.283 Br1- 1.283 Kr 1.439 Rb 1.608 Rb1+ 1.608 Sr 1.82 Sr2+ 1.82 Y 2.025 Y3+ 2.025 Zr 2.245 Zr4+ 2.245 Nb 2.482 Nb3+ 2.482 Nb5+ 2.482 Mo 2.735 Mo3+ 2.735 Mo5+ 2.735 Mo6+ 2.735 Tc 3.005 Ru 3.296 Ru3+ 3.296 Ru4+ 3.296 Rh 3.605 Rh3+ 3.605 Rh4+ 3.605 Pd 3.934 Pd2+ 3.934 Pd4+ 3.934 Ag 4.282 Ag1+ 4.282 Ag2+ 4.282 Cd 4.653 Cd2+ 4.653 In 5.045 In3+ 5.045 Sn 5.459 Sn2+ 5.459 Sn4+ 5.459 Sb 5.894 Sb3+ 5.894 Sb5+ 5.894 Te 6.352 I 6.835 I1- 6.835 Xe 7.348 Cs 7.904 Cs1+ 7.904 Ba 8.46 Ba2+ 8.46 La 9.036 La3+ 9.036 Ce 9.648 Ce3+ 9.648 Ce4+ 9.648 Pr 10.535 Pr3+ 10.535 Pr4+ 10.535 Nd 10.933 Nd3+ 10.933 Pm 11.614 Sm 12.32 Sm3+ 12.32 Eu 11.276 Eu2+ 11.276 Eu3+ 11.276 Gd 11.946 Gd3+ 11.946 Tb 9.242 Tb3+ 9.242 Dy 9.748 Dy3+ 9.748 Ho 3.704 Ho3+ 3.704 Er 3.937 Er3+ 3.937 Tm 4.181 Tm3+ 4.181 Yb 4.432 Yb2+ 4.432 Yb3+ 4.432 Lu 4.693 Lu3+ 4.693 Hf 4.977 Hf4+ 4.977 Ta 5.271 Ta5+ 5.271 W 5.577 W6+ 5.577 Re 5.891 Os 6.221 Os4+ 6.221 Ir 6.566 Ir3+ 6.566 Ir4+ 6.566 Pt 6.925 Pt2+ 6.925 Pt4+ 6.925 Au 7.297 Au1+ 7.297 Au3+ 7.297 Hg 7.686 Hg1+ 7.686 Hg2+ 7.686 Tl 8.089 TL1+ 8.089 Tl3+ 8.089 Pb 8.505 Pb2+ 8.505 Pb4+ 8.505 Bi 8.93 Bi3+ 8.93 Bi5+ 8.93 Po 9.383 At 9.843 Rn 10.317 Fr 10.803 Ra 11.296 Ra2+ 11.296 Ac 11.799 Ac3+ 11.799 Th 12.33 Th4+ 12.33 Pa 12.868 U 13.409 U3+ 13.409 U4+ 13.409 U6+ 13.409 Np 13.967 Np3+ 13.967 Np4+ 13.967 Np6+ 13.967 Pu 14.536 Pu3+ 14.536 Pu4+ 14.536 Pu6+ 14.536 Am 15.087 Cm 15.634 Bk 16.317 Cf 16.93 save_ save_dispersion_real_mo _definition.id 'dispersion_real_mo' loop_ _enumeration_default.index _enumeration_default.value H .0 D .0 H1- .0 He .0 Li .0 Li1+ .0 Be .0 Be2+ .0 B .0 C .002 N .004 O .008 O1- .008 F .014 F1- .014 Ne .021 Na 0.03 Na1+ 0.03 Mg .042 Mg2+ .042 Al .056 Al3+ .056 Si .072 Si4+ .072 P .09 S .11 Cl .132 Cl1- .132 Ar .155 K .179 K1+ .179 Ca .203 Ca2+ .203 Sc 0.226 Sc3+ 0.226 Ti .248 Ti2+ .248 Ti3+ .248 Ti4+ .248 V .267 V2+ .267 V3+ .267 V5+ .267 Cr .284 Cr2+ .284 Cr3+ .284 Mn .295 Mn2+ .295 Mn3+ .295 Mn4+ .295 Fe .301 Fe2+ .301 Fe3+ .301 Co .299 Co2+ .299 Co3+ .299 Ni .285 Ni2+ .285 Ni3+ .285 Cu .263 Cu1+ .263 Cu2+ .263 Zn .222 Zn2+ .222 Ga 0.163 Ga3+ 0.163 Ge .081 Ge4+ .081 As -.03 Se -.178 Br -.374 Br1- -.374 Kr -.652 Rb -1.044 Rb1+ -1.044 Sr -1.657 Sr2+ -1.657 Y -2.951 Y3+ -2.951 Zr -2.965 Zr4+ -2.965 Nb -2.197 Nb3+ -2.197 Nb5+ -2.197 Mo -1.825 Mo3+ -1.825 Mo5+ -1.825 Mo6+ -1.825 Tc -1.59 Ru -1.42 Ru3+ -1.42 Ru4+ -1.42 Rh -1.287 Rh3+ -1.287 Rh4+ -1.287 Pd -1.177 Pd2+ -1.177 Pd4+ -1.177 Ag -1.085 Ag1+ -1.085 Ag2+ -1.085 Cd -1.005 Cd2+ -1.005 In -.936 In3+ -.936 Sn -.873 Sn2+ -.873 Sn4+ -.873 Sb -.816 Sb3+ -.816 Sb5+ -.816 Te -.772 I -.726 I1- -.726 Xe -.684 Cs -.644 Cs1+ -.644 Ba -.613 Ba2+ -.613 La -.588 La3+ -.588 Ce -.564 Ce3+ -.564 Ce4+ -.564 Pr -.53 Pr3+ -.53 Pr4+ -.53 Nd -.535 Nd3+ -.535 Pm -.53 Sm -.533 Sm3+ -.533 Eu -.542 Eu2+ -.542 Eu3+ -.542 Gd -.564 Gd3+ -.564 Tb -.591 Tb3+ -.591 Dy -.619 Dy3+ -.619 Ho -.666 Ho3+ -.666 Er -.723 Er3+ -.723 Tm -.795 Tm3+ -.795 Yb -.884 Yb2+ -.884 Yb3+ -.884 Lu -.988 Lu3+ -.988 Hf -1.118 Hf4+ -1.118 Ta -1.258 Ta5+ -1.258 W -1.421 W6+ -1.421 Re -1.598 Os -1.816 Os4+ -1.816 Ir -2.066 Ir3+ -2.066 Ir4+ -2.066 Pt -2.352 Pt2+ -2.352 Pt4+ -2.352 Au -2.688 Au1+ -2.688 Au3+ -2.688 Hg -3.084 Hg1+ -3.084 Hg2+ -3.084 Tl -3.556 TL1+ -3.556 Tl3+ -3.556 Pb -4.133 Pb2+ -4.133 Pb4+ -4.133 Bi -4.861 Bi3+ -4.861 Bi5+ -4.861 Po -5.924 At -7.444 Rn -8.862 Fr -7.912 Ra -7.62 Ra2+ -7.62 Ac -7.725 Ac3+ -7.725 Th -8.127 Th4+ -8.127 Pa -8.96 U -10.673 U3+ -10.673 U4+ -10.673 U6+ -10.673 Np -11.158 Np3+ -11.158 Np4+ -11.158 Np6+ -11.158 Pu -9.725 Pu3+ -9.725 Pu4+ -9.725 Pu6+ -9.725 Am -8.926 Cm -8.416 Bk -7.99 Cf -7.683 save_ save_dispersion_imag_mo _definition.id 'dispersion_imag_mo' loop_ _enumeration_default.index _enumeration_default.value H .0 D .0 H1- .0 He .0 Li .0 Li1+ .0 Be .0 Be2+ .0 B .001 C .002 N .003 O .006 O1- .006 F .01 F1- .01 Ne .016 Na .025 Na1+ .025 Mg .036 Mg2+ .036 Al .052 Al3+ .052 Si .071 Si4+ .071 P .095 S .124 Cl .159 Cl1- .159 Ar .201 K .25 K1+ .25 Ca .306 Ca2+ .306 Sc 0.372 Sc3+ 0.372 Ti .446 Ti2+ .446 Ti3+ .446 Ti4+ .446 V .53 V2+ .53 V3+ .53 V5+ .53 Cr .624 Cr2+ .624 Cr3+ .624 Mn .729 Mn2+ .729 Mn3+ .729 Mn4+ .729 Fe .845 Fe2+ .845 Fe3+ .845 Co .973 Co2+ .973 Co3+ .973 Ni 1.113 Ni2+ 1.113 Ni3+ 1.113 Cu 1.266 Cu1+ 1.266 Cu2+ 1.266 Zn 1.431 Zn2+ 1.431 Ga 1.609 Ga3+ 1.609 Ge 1.801 Ge4+ 1.801 As 2.007 Se 2.223 Br 2.456 Br1- 2.456 Kr 2.713 Rb 2.973 Rb1+ 2.973 Sr 3.264 Sr2+ 3.264 Y 3.542 Y3+ 3.542 Zr .56 Zr4+ .56 Nb 0.621 Nb3+ 0.621 Nb5+ 0.621 Mo .688 Mo3+ .688 Mo5+ .688 Mo6+ .688 Tc .759 Ru .836 Ru3+ .836 Ru4+ .836 Rh .919 Rh3+ .919 Rh4+ .919 Pd 1.007 Pd2+ 1.007 Pd4+ 1.007 Ag 1.101 Ag1+ 1.101 Ag2+ 1.101 Cd 1.202 Cd2+ 1.202 In 1.31 In3+ 1.31 Sn 1.424 Sn2+ 1.424 Sn4+ 1.424 Sb 1.546 Sb3+ 1.546 Sb5+ 1.546 Te 1.675 I 1.812 I1- 1.812 Xe 1.958 Cs 2.119 Cs1+ 2.119 Ba 2.282 Ba2+ 2.282 La 2.452 La3+ 2.452 Ce 2.632 Ce3+ 2.632 Ce4+ 2.632 Pr 2.845 Pr3+ 2.845 Pr4+ 2.845 Nd 3.018 Nd3+ 3.018 Pm 3.225 Sm 3.442 Sm3+ 3.442 Eu 3.669 Eu2+ 3.669 Eu3+ 3.669 Gd 3.904 Gd3+ 3.904 Tb 4.151 Tb3+ 4.151 Dy 4.41 Dy3+ 4.41 Ho 4.678 Ho3+ 4.678 Er 4.958 Er3+ 4.958 Tm 5.248 Tm3+ 5.248 Yb 5.548 Yb2+ 5.548 Yb3+ 5.548 Lu 5.858 Lu3+ 5.858 Hf 6.185 Hf4+ 6.185 Ta 6.523 Ta5+ 6.523 W 6.872 W6+ 6.872 Re 7.232 Os 7.605 Os4+ 7.605 Ir 7.99 Ir3+ 7.99 Ir4+ 7.99 Pt 8.388 Pt2+ 8.388 Pt4+ 8.388 Au 8.798 Au1+ 8.798 Au3+ 8.798 Hg 9.223 Hg1+ 9.223 Hg2+ 9.223 Tl 9.659 TL1+ 9.659 Tl3+ 9.659 Pb 10.102 Pb2+ 10.102 Pb4+ 10.102 Bi 10.559 Bi3+ 10.559 Bi5+ 10.559 Po 11.042 At 9.961 Rn 10.403 Fr 7.754 Ra 8.105 Ra2+ 8.105 Ac 8.472 Ac3+ 8.472 Th 8.87 Th4+ 8.87 Pa 9.284 U 9.654 U3+ 9.654 U4+ 9.654 U6+ 9.654 Np 4.148 Np3+ 4.148 Np4+ 4.148 Np6+ 4.148 Pu 4.33 Pu3+ 4.33 Pu4+ 4.33 Pu6+ 4.33 Am 4.511 Cm 4.697 Bk 4.908 Cf 5.107 save_ save_Cromer_Mann_a1 _definition.id 'Cromer_Mann_a1' loop_ _enumeration_default.index _enumeration_default.value H .493002 D .493002 H1- .897661 He 0.8734 Li 1.1282 Li1+ .6968 Be 1.5919 Be2+ 6.2603 B 2.0545 C 2.31 N 12.2126 O 3.0485 O1- 4.1916 F 3.5392 F1- 3.6322 Ne 3.9553 Na 4.7626 Na1+ 3.2565 Mg 5.4204 Mg2+ 3.4988 Al 6.4202 Al3+ 4.17448 Si 6.2915 Si4+ 4.43918 P 6.4345 S 6.9053 Cl 11.4604 Cl1- 18.2915 Ar 7.4845 K 8.2186 K1+ 7.9578 Ca 8.6266 Ca2+ 15.6348 Sc 9.189 Sc3+ 13.4008 Ti 9.7595 Ti2+ 9.11423 Ti3+ 17.7344 Ti4+ 19.5114 V 10.2971 V2+ 10.106 V3+ 9.43141 V5+ 15.6887 Cr 10.6406 Cr2+ 9.54034 Cr3+ 9.6809 Mn 11.2819 Mn2+ 10.8061 Mn3+ 9.84521 Mn4+ 9.96253 Fe 11.7695 Fe2+ 11.0424 Fe3+ 11.1764 Co 12.2841 Co2+ 11.2296 Co3+ 10.338 Ni 12.8376 Ni2+ 11.4166 Ni3+ 10.7806 Cu 13.338 Cu1+ 11.9475 Cu2+ 11.8168 Zn 14.0743 Zn2+ 11.9719 Ga 15.2354 Ga3+ 12.692 Ge 16.0816 Ge4+ 12.9172 As 16.6723 Se 17.0006 Br 17.1789 Br1- 17.1718 Kr 17.3555 Rb 17.1784 Rb1+ 17.5816 Sr 17.5663 Sr2+ 18.0874 Y 17.776 Y3+ 17.9268 Zr 17.8765 Zr4+ 18.1668 Nb 17.6142 Nb3+ 19.8812 Nb5+ 17.9163 Mo 3.7025 Mo3+ 21.1664 Mo5+ 21.0149 Mo6+ 17.8871 Tc 19.1301 Ru 19.2674 Ru3+ 18.5638 Ru4+ 18.5003 Rh 19.2957 Rh3+ 18.8785 Rh4+ 18.8545 Pd 19.3319 Pd2+ 19.1701 Pd4+ 19.2493 Ag 19.2808 Ag1+ 19.1812 Ag2+ 19.1643 Cd 19.2214 Cd2+ 19.1514 In 19.1624 In3+ 19.1045 Sn 19.1889 Sn2+ 19.1094 Sn4+ 18.9333 Sb 19.6418 Sb3+ 18.9755 Sb5+ 19.8685 Te 19.9644 I 20.1472 I1- 20.2332 Xe 20.2933 Cs 20.3892 Cs1+ 20.3524 Ba 20.3361 Ba2+ 20.1807 La 20.578 La3+ 20.2489 Ce 21.1671 Ce3+ 20.8036 Ce4+ 20.3235 Pr 22.044 Pr3+ 21.3727 Pr4+ 20.9413 Nd 22.6845 Nd3+ 21.961 Pm 23.3405 Sm 24.0042 Sm3+ 23.1504 Eu 24.6274 Eu2+ 24.0063 Eu3+ 23.7497 Gd 25.0709 Gd3+ 24.3466 Tb 25.8976 Tb3+ 24.9559 Dy 26.507 Dy3+ 25.5395 Ho 26.9049 Ho3+ 26.1296 Er 27.6563 Er3+ 26.722 Tm 28.1819 Tm3+ 27.3083 Yb 28.6641 Yb2+ 28.1209 Yb3+ 27.8917 Lu 28.9476 Lu3+ 28.4628 Hf 29.144 Hf4+ 28.8131 Ta 29.2024 Ta5+ 29.1587 W 29.0818 W6+ 29.4936 Re 28.7621 Os 28.1894 Os4+ 30.419 Ir 27.3049 Ir3+ 30.4156 Ir4+ 30.7058 Pt 27.0059 Pt2+ 29.8429 Pt4+ 30.9612 Au 16.8819 Au1+ 28.0109 Au3+ 30.6886 Hg 20.6809 Hg1+ 25.0853 Hg2+ 29.5641 Tl 27.5446 TL1+ 21.3985 Tl3+ 30.8695 Pb 31.0617 Pb2+ 21.7886 Pb4+ 32.1244 Bi 33.3689 Bi3+ 21.8053 Bi5+ 33.5364 Po 34.6726 At 35.3163 Rn 35.5631 Fr 35.9299 Ra 35.7630 Ra2+ 35.2150 Ac 35.6597 Ac3+ 35.1736 Th 35.5645 Th4+ 35.1007 Pa 35.8847 U 36.0228 U3+ 35.5747 U4+ 35.3715 U6+ 34.8509 Np 36.1874 Np3+ 35.7074 Np4+ 35.5103 Np6+ 35.0136 Pu 36.5254 Pu3+ 35.8400 Pu4+ 35.6493 Pu6+ 35.1736 Am 36.6706 Cm 36.6488 Bk 36.7881 Cf 36.9185 save_ save_Cromer_Mann_b1 _definition.id 'Cromer_Mann_b1' loop_ _enumeration_default.index _enumeration_default.value H 10.5109 D 10.5109 H1- 53.1368 He 9.1037 Li 3.9546 Li1+ 4.6237 Be 43.6427 Be2+ .0027 B 23.2185 C 20.8439 N .0057 O 13.2771 O1- 12.8573 F 10.2825 F1- 5.27756 Ne 8.4042 Na 3.285 Na1+ 2.6671 Mg 2.8275 Mg2+ 2.1676 Al 3.0387 Al3+ 1.93816 Si 2.4386 Si4+ 1.64167 P 1.9067 S 1.4679 Cl .0104 Cl1- .0066 Ar 0.9072 K 12.7949 K1+ 12.6331 Ca 10.4421 Ca2+ -.0074 Sc 9.0213 Sc3+ .29854 Ti 7.8508 Ti2+ 7.5243 Ti3+ .22061 Ti4+ .178847 V 6.8657 V2+ 6.8818 V3+ 6.39535 V5+ .679003 Cr 6.1038 Cr2+ 5.66078 Cr3+ 5.59463 Mn 5.3409 Mn2+ 5.2796 Mn3+ 4.91797 Mn4+ 4.8485 Fe 4.7611 Fe2+ 4.6538 Fe3+ 4.6147 Co 4.2791 Co2+ 4.1231 Co3+ 3.90969 Ni 3.8785 Ni2+ 3.6766 Ni3+ 3.5477 Cu 3.5828 Cu1+ 3.3669 Cu2+ 3.37484 Zn 3.2655 Zn2+ 2.9946 Ga 3.0669 Ga3+ 2.81262 Ge 2.8509 Ge4+ 2.53718 As 2.6345 Se 2.4098 Br 2.1723 Br1- 2.2059 Kr 1.9384 Rb 1.7888 Rb1+ 1.7139 Sr 1.5564 Sr2+ 1.4907 Y 1.4029 Y3+ 1.35417 Zr 1.27618 Zr4+ 1.2148 Nb 1.18865 Nb3+ .019175 Nb5+ 1.12446 Mo .2772 Mo3+ .014734 Mo5+ .014345 Mo6+ 1.03649 Tc .864132 Ru .80852 Ru3+ .847329 Ru4+ .844582 Rh .751536 Rh3+ .764252 Rh4+ .760825 Pd .698655 Pd2+ .696219 Pd4+ .683839 Ag .6446 Ag1+ .646179 Ag2+ .645643 Cd .5946 Cd2+ .597922 In .5476 In3+ .551522 Sn 5.8303 Sn2+ .5036 Sn4+ 5.764 Sb 5.3034 Sb3+ .467196 Sb5+ 5.44853 Te 4.81742 I 4.347 I1- 4.3579 Xe 3.9282 Cs 3.569 Cs1+ 3.552 Ba 3.216 Ba2+ 3.21367 La 2.94817 La3+ 2.9207 Ce 2.81219 Ce3+ 2.77691 Ce4+ 2.65941 Pr 2.77393 Pr3+ 2.6452 Pr4+ 2.54467 Nd 2.66248 Nd3+ 2.52722 Pm 2.5627 Sm 2.47274 Sm3+ 2.31641 Eu 2.3879 Eu2+ 2.27783 Eu3+ 2.22258 Gd 2.25341 Gd3+ 2.13553 Tb 2.24256 Tb3+ 2.05601 Dy 2.1802 Dy3+ 1.9804 Ho 2.07051 Ho3+ 1.91072 Er 2.07356 Er3+ 1.84659 Tm 2.02859 Tm3+ 1.78711 Yb 1.9889 Yb2+ 1.78503 Yb3+ 1.73272 Lu 1.90182 Lu3+ 1.68216 Hf 1.83262 Hf4+ 1.59136 Ta 1.77333 Ta5+ 1.50711 W 1.72029 W6+ 1.42755 Re 1.67191 Os 1.62903 Os4+ 1.37113 Ir 1.59279 Ir3+ 1.34323 Ir4+ 1.30923 Pt 1.51293 Pt2+ 1.32927 Pt4+ 1.24813 Au .4611 Au1+ 1.35321 Au3+ 1.2199 Hg .545 Hg1+ 1.39507 Hg2+ 1.21152 Tl .65515 TL1+ 1.4711 Tl3+ 1.1008 Pb .6902 Pb2+ 1.3366 Pb4+ 1.00566 Bi .704 Bi3+ 1.2356 Bi5+ .91654 Po .700999 At .685870 Rn .6631 Fr .646453 Ra .616341 Ra2+ .604909 Ac .589092 Ac3+ .579689 Th .563359 Th4+ .555054 Pa .547751 U .5293 U3+ .520480 U4+ .516598 U6+ .507079 Np .511929 Np3+ .502322 Np4+ .498626 Np6+ .489810 Pu .499384 Pu3+ .484938 Pu4+ .481422 Pu6+ .473204 Am .483629 Cm .465154 Bk .451018 Cf .437533 save_ save_Cromer_Mann_a2 _definition.id 'Cromer_Mann_a2' loop_ _enumeration_default.index _enumeration_default.value H .322912 D .322912 H1- .565616 He 0.6309 Li .7508 Li1+ .7888 Be 1.1278 Be2+ .8849 B 1.3326 C 1.02 N 3.1322 O 2.2868 O1- 1.63969 F 2.6412 F1- 3.51057 Ne 3.1125 Na 3.1736 Na1+ 3.9362 Mg 2.1735 Mg2+ 3.8378 Al 1.9002 Al3+ 3.3876 Si 3.0353 Si4+ 3.20345 P 4.1791 S 5.2034 Cl 7.1964 Cl1- 7.2084 Ar 6.6623 K 7.4398 K1+ 7.4917 Ca 7.3873 Ca2+ 7.9518 Sc 7.3679 Sc3+ 8.0273 Ti 7.3558 Ti2+ 7.62174 Ti3+ 8.73816 Ti4+ 8.23473 V 7.3511 V2+ 7.3541 V3+ 7.7419 V5+ 8.14208 Cr 7.3537 Cr2+ 7.7509 Cr3+ 7.81136 Mn 7.3573 Mn2+ 7.362 Mn3+ 7.87194 Mn4+ 7.97057 Fe 7.3573 Fe2+ 7.374 Fe3+ 7.3863 Co 7.3409 Co2+ 7.3883 Co3+ 7.88173 Ni 7.292 Ni2+ 7.4005 Ni3+ 7.75868 Cu 7.1676 Cu1+ 7.3573 Cu2+ 7.11181 Zn 7.0318 Zn2+ 7.3862 Ga 6.7006 Ga3+ 6.69883 Ge 6.3747 Ge4+ 6.70003 As 6.0701 Se 5.8196 Br 5.2358 Br1- 6.3338 Kr 6.7286 Rb 9.6435 Rb1+ 7.6598 Sr 9.8184 Sr2+ 8.1373 Y 10.2946 Y3+ 9.1531 Zr 10.948 Zr4+ 10.0562 Nb 12.0144 Nb3+ 18.0653 Nb5+ 13.3417 Mo 17.2356 Mo3+ 18.2017 Mo5+ 18.0992 Mo6+ 11.175 Tc 11.0948 Ru 12.9182 Ru3+ 13.2885 Ru4+ 13.1787 Rh 14.3501 Rh3+ 14.1259 Rh4+ 13.9806 Pd 15.5017 Pd2+ 15.2096 Pd4+ 14.79 Ag 16.6885 Ag1+ 15.9719 Ag2+ 16.2456 Cd 17.6444 Cd2+ 17.2535 In 18.5596 In3+ 18.1108 Sn 19.1005 Sn2+ 19.0548 Sn4+ 19.7131 Sb 19.0455 Sb3+ 18.933 Sb5+ 19.0302 Te 19.0138 I 18.9949 I1- 18.997 Xe 19.0298 Cs 19.1062 Cs1+ 19.1278 Ba 19.297 Ba2+ 19.1136 La 19.599 La3+ 19.3763 Ce 19.7695 Ce3+ 19.559 Ce4+ 19.8186 Pr 19.6697 Pr3+ 19.7491 Pr4+ 20.0539 Nd 19.6847 Nd3+ 19.9339 Pm 19.6095 Sm 19.4258 Sm3+ 20.2599 Eu 19.0886 Eu2+ 19.9504 Eu3+ 20.3745 Gd 19.0798 Gd3+ 20.4208 Tb 18.2185 Tb3+ 20.3271 Dy 17.6383 Dy3+ 20.2861 Ho 17.294 Ho3+ 20.0994 Er 16.4285 Er3+ 19.7748 Tm 15.8851 Tm3+ 19.332 Yb 15.4345 Yb2+ 17.6817 Yb3+ 18.7614 Lu 15.2208 Lu3+ 18.121 Hf 15.1726 Hf4+ 18.4601 Ta 15.2293 Ta5+ 18.8407 W 15.43 W6+ 19.3763 Re 15.7189 Os 16.155 Os4+ 15.2637 Ir 16.7296 Ir3+ 15.862 Ir4+ 15.5512 Pt 17.7639 Pt2+ 16.7224 Pt4+ 15.9829 Au 18.5913 Au1+ 17.8204 Au3+ 16.9029 Hg 19.0417 Hg1+ 18.4973 Hg2+ 18.06 Tl 19.1584 TL1+ 20.4723 Tl3+ 18.3841 Pb 13.0637 Pb2+ 19.5682 Pb4+ 18.8003 Bi 12.951 Bi3+ 19.5026 Bi5+ 25.0946 Po 15.4733 At 19.0211 Rn 21.2816 Fr 23.0547 Ra 22.9064 Ra2+ 21.6700 Ac 23.1032 Ac3+ 22.1112 Th 23.4219 Th4+ 22.4418 Pa 23.2948 U 23.4128 U3+ 22.5259 U4+ 22.5326 U6+ 22.7584 Np 23.5964 Np3+ 22.6130 Np4+ 22.5787 Np6+ 22.7286 Pu 23.8083 Pu3+ 22.7169 Pu4+ 22.6460 Pu6+ 22.7181 Am 24.0992 Cm 24.4096 Bk 24.7736 Cf 25.1995 save_ save_Cromer_Mann_b2 _definition.id 'Cromer_Mann_b2' loop_ _enumeration_default.index _enumeration_default.value H 26.1257 D 26.1257 H1- 15.187 He 3.3568 Li 1.0524 Li1+ 1.9557 Be 1.8623 Be2+ .8313 B 1.021 C 10.2075 N 9.8933 O 5.7011 O1- 4.17236 F 4.2944 F1- 14.7353 Ne 3.4262 Na 8.8422 Na1+ 6.1153 Mg 79.2611 Mg2+ 4.7542 Al .7426 Al3+ 4.14553 Si 32.3337 Si4+ 3.43757 P 27.157 S 22.2151 Cl 1.1662 Cl1- 1.1717 Ar 14.8407 K .7748 K1+ .7674 Ca .6599 Ca2+ .6089 Sc .5729 Sc3+ 7.9629 Ti .5 Ti2+ .457585 Ti3+ 7.04716 Ti4+ 6.67018 V .4385 V2+ .4409 V3+ .383349 V5+ 5.40135 Cr .392 Cr2+ .344261 Cr3+ .334393 Mn .3432 Mn2+ .3435 Mn3+ .294393 Mn4+ .283303 Fe .3072 Fe2+ .3053 Fe3+ .3005 Co .2784 Co2+ .2726 Co3+ .238668 Ni .2565 Ni2+ .2449 Ni3+ .22314 Cu .247 Cu1+ .2274 Cu2+ .244078 Zn .2333 Zn2+ .2031 Ga .2412 Ga3+ .22789 Ge .2516 Ge4+ .205855 As .2647 Se .2726 Br 16.5796 Br1- 19.3345 Kr 16.5623 Rb 17.3151 Rb1+ 14.7957 Sr 14.0988 Sr2+ 12.6963 Y 12.8006 Y3+ 11.2145 Zr 11.916 Zr4+ 10.1483 Nb 11.766 Nb3+ 1.13305 Nb5+ .028781 Mo 1.0958 Mo3+ 1.03031 Mo5+ 1.02238 Mo6+ 8.48061 Tc 8.14487 Ru 8.43467 Ru3+ 8.37164 Ru4+ 8.12534 Rh 8.21758 Rh3+ 7.84438 Rh4+ 7.62436 Pd 7.98929 Pd2+ 7.55573 Pd4+ 7.14833 Ag 7.4726 Ag1+ 7.19123 Ag2+ 7.18544 Cd 6.9089 Cd2+ 6.80639 In 6.3776 In3+ 6.3247 Sn .5031 Sn2+ 5.8378 Sn4+ .4655 Sb .4607 Sb3+ 5.22126 Sb5+ .467973 Te .420885 I .3814 I1- .3815 Xe 0.344 Cs .3107 Cs1+ .3086 Ba .2756 Ba2+ .28331 La .244475 La3+ .250698 Ce .226836 Ce3+ .23154 Ce4+ .21885 Pr .222087 Pr3+ .214299 Pr4+ .202481 Nd .210628 Nd3+ .199237 Pm 0.202088 Sm .196451 Sm3+ .174081 Eu .1942 Eu2+ .17353 Eu3+ .16394 Gd .181951 Gd3+ .155525 Tb .196143 Tb3+ .149525 Dy .202172 Dy3+ .143384 Ho .19794 Ho3+ .139358 Er .223545 Er3+ .13729 Tm .238849 Tm3+ .136974 Yb .25711 Yb2+ .15997 Yb3+ .13879 Lu 9.98519 Lu3+ .142292 Hf 9.5999 Hf4+ .128903 Ta 9.37046 Ta5+ .116741 W 9.2259 W6+ .104621 Re 9.09227 Os 8.97948 Os4+ 6.84706 Ir 8.86553 Ir3+ 7.10909 Ir4+ 6.71983 Pt 8.81174 Pt2+ 7.38979 Pt4+ 6.60834 Au 8.6216 Au1+ 7.7395 Au3+ 6.82872 Hg 8.4484 Hg1+ 7.65105 Hg2+ 7.05639 Tl 8.70751 TL1+ .517394 Tl3+ 6.53852 Pb 2.3576 Pb2+ .488383 Pb4+ 6.10926 Bi 2.9238 Bi3+ 6.24149 Bi5+ .039042 Po 3.55078 At 3.97458 Rn 4.0691 Fr 4.17619 Ra 3.87135 Ra2+ 3.57670 Ac 3.65155 Ac3+ 3.41437 Th 3.46204 Th4+ 3.24498 Pa 3.41519 U 3.3253 U3+ 3.12293 U4+ 3.05053 U6+ 2.89030 Np 3.25396 Np3+ 3.03807 Np4+ 2.96627 Np6+ 2.81099 Pu 3.26371 Pu3+ 2.96118 Pu4+ 2.89020 Pu6+ 2.73848 Am 3.20647 Cm 3.08997 Bk 3.04619 Cf 3.00775 save_ save_Cromer_Mann_a3 _definition.id 'Cromer_Mann_a3' loop_ _enumeration_default.index _enumeration_default.value H .140191 D .140191 H1- .415815 He 0.3112 Li .6175 Li1+ .3414 Be .5391 Be2+ .7993 B 1.0979 C 1.5886 N 2.0125 O 1.5463 O1- 1.52673 F 1.517 F1- 1.26064 Ne 1.4546 Na 1.2674 Na1+ 1.3998 Mg 1.2269 Mg2+ 1.3284 Al 1.5936 Al3+ 1.20296 Si 1.9891 Si4+ 1.19453 P 1.78 S 1.4379 Cl 6.2556 Cl1- 6.5337 Ar 0.6539 K 1.0519 K1+ 6.359 Ca 1.5899 Ca2+ 8.4372 Sc 1.6409 Sc3+ 1.65943 Ti 1.6991 Ti2+ 2.2793 Ti3+ 5.25691 Ti4+ 2.01341 V 2.0703 V2+ 2.2884 V3+ 2.15343 V5+ 2.03081 Cr 3.324 Cr2+ 3.58274 Cr3+ 2.87603 Mn 3.0193 Mn2+ 3.5268 Mn3+ 3.56531 Mn4+ 2.76067 Fe 3.5222 Fe2+ 4.1346 Fe3+ 3.3948 Co 4.0034 Co2+ 4.7393 Co3+ 4.76795 Ni 4.4438 Ni2+ 5.3442 Ni3+ 5.22746 Cu 5.6158 Cu1+ 6.2455 Cu2+ 5.78135 Zn 5.1652 Zn2+ 6.4668 Ga 4.3591 Ga3+ 6.06692 Ge 3.7068 Ge4+ 6.06791 As 3.4313 Se 3.9731 Br 5.6377 Br1- 5.5754 Kr 5.5493 Rb 5.1399 Rb1+ 5.8981 Sr 5.422 Sr2+ 2.5654 Y 5.72629 Y3+ 1.76795 Zr 5.41732 Zr4+ 1.01118 Nb 4.04183 Nb3+ 11.0177 Nb5+ 10.799 Mo 12.8876 Mo3+ 11.7423 Mo5+ 11.4632 Mo6+ 6.57891 Tc 4.64901 Ru 4.86337 Ru3+ 9.32602 Ru4+ 4.71304 Rh 4.73425 Rh3+ 3.32515 Rh4+ 2.53464 Pd 5.29537 Pd2+ 4.32234 Pd4+ 2.89289 Ag 4.8045 Ag1+ 5.27475 Ag2+ 4.3709 Cd 4.461 Cd2+ 4.47128 In 4.2948 In3+ 3.78897 Sn 4.4585 Sn2+ 4.5648 Sn4+ 3.4182 Sb 5.0371 Sb3+ 5.10789 Sb5+ 2.41253 Te 6.14487 I 7.5138 I1- 7.8069 Xe 8.9767 Cs 10.662 Cs1+ 10.2821 Ba 10.888 Ba2+ 10.9054 La 11.3727 La3+ 11.6323 Ce 11.8513 Ce3+ 11.9369 Ce4+ 12.1233 Pr 12.3856 Pr3+ 12.1329 Pr4+ 12.4668 Nd 12.774 Nd3+ 12.12 Pm 13.1235 Sm 13.4396 Sm3+ 11.9202 Eu 13.7603 Eu2+ 11.8034 Eu3+ 11.8509 Gd 13.8518 Gd3+ 11.8708 Tb 14.3167 Tb3+ 12.2471 Dy 14.5596 Dy3+ 11.9812 Ho 14.5583 Ho3+ 11.9788 Er 14.9779 Er3+ 12.1506 Tm 15.1542 Tm3+ 12.3339 Yb 15.3087 Yb2+ 13.3335 Yb3+ 12.6072 Lu 15.1 Lu3+ 12.8429 Hf 14.7586 Hf4+ 12.7285 Ta 14.5135 Ta5+ 12.8268 W 14.4327 W6+ 13.0544 Re 14.5564 Os 14.9305 Os4+ 14.7458 Ir 15.6115 Ir3+ 13.6145 Ir4+ 14.2326 Pt 15.7131 Pt2+ 13.2153 Pt4+ 13.7348 Au 25.5582 Au1+ 14.3359 Au3+ 12.7801 Hg 21.6575 Hg1+ 16.8883 Hg2+ 12.8374 Tl 15.538 TL1+ 18.7478 Tl3+ 11.9328 Pb 18.442 Pb2+ 19.1406 Pb4+ 12.0175 Bi 16.5877 Bi3+ 19.1053 Bi5+ 19.2497 Po 13.1138 At 9.49887 Rn 8.0037 Fr 12.1439 Ra 12.4739 Ra2+ 7.91342 Ac 12.5977 Ac3+ 8.19216 Th 12.7473 Th4+ 9.78554 Pa 14.1891 U 14.9491 U3+ 12.2165 U4+ 12.0291 U6+ 14.0099 Np 15.6402 Np3+ 12.9898 Np4+ 12.7766 Np6+ 14.3884 Pu 16.7707 Pu3+ 13.5807 Pu4+ 13.3595 Pu6+ 14.7635 Am 17.3415 Cm 17.3990 Bk 17.8919 Cf 18.3317 save_ save_Cromer_Mann_b3 _definition.id 'Cromer_Mann_b3' loop_ _enumeration_default.index _enumeration_default.value H 3.14236 D 3.14236 H1- 186.576 He 22.9276 Li 85.3905 Li1+ .6316 Be 103.483 Be2+ 2.2758 B 60.3498 C .5687 N 28.9975 O .3239 O1- 47.0179 F .2615 F1- .442258 Ne 0.2306 Na .3136 Na1+ .2001 Mg .3808 Mg2+ .185 Al 31.5472 Al3+ .228753 Si .6785 Si4+ .2149 P .526 S .2536 Cl 18.5194 Cl1- 19.5424 Ar 43.8983 K 213.187 K1+ -.002 Ca 85.7484 Ca2+ 10.3116 Sc 136.108 Sc3+ -.28604 Ti 35.6338 Ti2+ 19.5361 Ti3+ -.15762 Ti4+ -.29263 V 26.8938 V2+ 20.3004 V3+ 15.1908 V5+ 9.97278 Cr 20.2626 Cr2+ 13.3075 Cr3+ 12.8288 Mn 17.8674 Mn2+ 14.343 Mn3+ 10.8171 Mn4+ 10.4852 Fe 15.3535 Fe2+ 12.0546 Fe3+ 11.6729 Co 13.5359 Co2+ 10.2443 Co3+ 8.35583 Ni 12.1763 Ni2+ 8.873 Ni3+ 7.64468 Cu 11.3966 Cu1+ 8.6625 Cu2+ 7.9876 Zn 10.3163 Zn2+ 7.0826 Ga 10.7805 Ga3+ 6.36441 Ge 11.4468 Ge4+ 5.47913 As 12.9479 Se 15.2372 Br .2609 Br1- .2871 Kr 0.2261 Rb .2748 Rb1+ .1603 Sr .1664 Sr2+ 24.5651 Y .125599 Y3+ 22.6599 Zr .117622 Zr4+ 21.6054 Nb .204785 Nb3+ 10.1621 Nb5+ 9.28206 Mo 11.004 Mo3+ 9.53659 Mo5+ 8.78809 Mo6+ .058881 Tc 21.5707 Ru 24.7997 Ru3+ .017662 Ru4+ .036495 Rh 25.8749 Rh3+ 21.2487 Rh4+ 19.3317 Pd 25.2052 Pd2+ 22.5057 Pd4+ 17.9144 Ag 24.6605 Ag1+ 21.7326 Ag2+ 21.4072 Cd 24.7008 Cd2+ 20.2521 In 25.8499 In3+ 17.3595 Sn 26.8909 Sn2+ 23.3752 Sn4+ 14.0049 Sb 27.9074 Sb3+ 19.5902 Sb5+ 14.1259 Te 28.5284 I 27.766 I1- 29.5259 Xe 26.4659 Cs 24.3879 Cs1+ 23.7128 Ba 20.2073 Ba2+ 20.0558 La 18.7726 La3+ 17.8211 Ce 17.6083 Ce3+ 16.5408 Ce4+ 15.7992 Pr 16.7669 Pr3+ 15.323 Pr4+ 14.8137 Nd 15.885 Nd3+ 14.1783 Pm 15.1009 Sm 14.3996 Sm3+ 12.1571 Eu 13.7546 Eu2+ 11.6096 Eu3+ 11.311 Gd 12.9331 Gd3+ 10.5782 Tb 12.6648 Tb3+ 10.0499 Dy 12.1899 Dy3+ 9.34972 Ho 11.4407 Ho3+ 8.80018 Er 11.3604 Er3+ 8.36225 Tm 10.9975 Tm3+ 7.96778 Yb 10.6647 Yb2+ 8.18304 Yb3+ 7.64412 Lu .261033 Lu3+ 7.33727 Hf .275116 Hf4+ 6.76232 Ta .295977 Ta5+ 6.31524 W .321703 W6+ 5.93667 Re .3505 Os .382661 Os4+ .165191 Ir .417916 Ir3+ .204633 Ir4+ .167252 Pt .424593 Pt2+ .263297 Pt4+ .16864 Au 1.4826 Au1+ .356752 Au3+ .212867 Hg 1.5729 Hg1+ .443378 Hg2+ .284738 Tl 1.96347 TL1+ 7.43463 Tl3+ .219074 Pb 8.618 Pb2+ 6.7727 Pb4+ .147041 Bi 8.7937 Bi3+ .469999 Bi5+ 5.71414 Po 9.55642 At 11.3824 Rn 14.0422 Fr 23.1052 Ra 19.9887 Ra2+ 12.6010 Ac 18.5990 Ac3+ 12.9187 Th 17.8309 Th4+ 13.4661 Pa 16.9235 U 16.0927 U3+ 12.7148 U4+ 12.5723 U6+ 13.1767 Np 15.3622 Np3+ 12.1449 Np4+ 11.9484 Np6+ 12.3300 Pu 14.9455 Pu3+ 11.5331 Pu4+ 11.3160 Pu6+ 11.5530 Am 14.3136 Cm 13.4346 Bk 12.8946 Cf 12.4044 save_ save_Cromer_Mann_a4 _definition.id 'Cromer_Mann_a4' loop_ _enumeration_default.index _enumeration_default.value H .04081 D .04081 H1- .116973 He 0.178 Li .4653 Li1+ .1563 Be .7029 Be2+ .1647 B .7068 C .865 N 1.1663 O .867 O1- -20.307 F 1.0243 F1- .940706 Ne 1.1251 Na 1.1128 Na1+ 1.0032 Mg 2.3073 Mg2+ .8497 Al 1.9646 Al3+ .528137 Si 1.541 Si4+ .41653 P 1.4908 S 1.5863 Cl 1.6455 Cl1- 2.3386 Ar 1.6442 K .8659 K1+ 1.1915 Ca 1.0211 Ca2+ .8537 Sc 1.468 Sc3+ 1.57936 Ti 1.9021 Ti2+ .087899 Ti3+ 1.92134 Ti4+ 1.5208 V 2.0571 V2+ .0223 V3+ .016865 V5+ -9.576 Cr 1.4922 Cr2+ .509107 Cr3+ .113575 Mn 2.2441 Mn2+ .2184 Mn3+ .323613 Mn4+ .054447 Fe 2.3045 Fe2+ .4399 Fe3+ .0724 Co 2.3488 Co2+ .7108 Co3+ .725591 Ni 2.38 Ni2+ .9773 Ni3+ .847114 Cu 1.6735 Cu1+ 1.5578 Cu+ 1.14523 Zn 2.41 Zn2+ 1.394 Ga 2.9623 Ga3+ 1.0066 Ge 3.683 Ge4+ .859041 As 4.2779 Se 4.3543 Br 3.9851 Br1- 3.7272 Kr 3.5375 Rb 1.5292 Rb1+ 2.7817 Sr 2.6694 Sr2+ -34.193 Y 3.26588 Y3+ -33.108 Zr 3.65721 Zr4+ -2.6479 Nb 3.53346 Nb3+ 1.94715 Nb5+ .337905 Mo 3.7429 Mo3+ 2.30951 Mo5+ .740625 Mo6+ 0. Tc 2.71263 Ru 1.56756 Ru3+ 3.00964 Ru4+ 2.18535 Rh 1.28918 Rh3+ -6.1989 Rh4+ -5.6526 Pd .605844 Pd2+ 0. Pd4+ -7.9492 Ag 1.0463 Ag1+ .357534 Ag2+ 0. Cd 1.6029 Cd2+ 0. In 2.0396 In3+ 0. Sn 2.4663 Sn2+ .487 Sn4+ .0193 Sb 2.6827 Sb3+ .288753 Sb5+ 0. Te 2.5239 I 2.2735 I1- 2.8868 Xe 1.99 Cs 1.4953 Cs1+ .9615 Ba 2.6959 Ba2+ .773634 La 3.28719 La3+ .336048 Ce 3.33049 Ce3+ .612376 Ce4+ .144583 Pr 2.82428 Pr3+ .97518 Pr4+ .296689 Nd 2.85137 Nd3+ 1.51031 Pm 2.87516 Sm 2.89604 Sm3+ 2.71488 Eu 2.9227 Eu2+ 3.87243 Eu3+ 3.26503 Gd 3.54545 Gd3+ 3.7149 Tb 2.95354 Tb3+ 3.773 Dy 2.96577 Dy3+ 4.50073 Ho 3.63837 Ho3+ 4.93676 Er 2.98233 Er3+ 5.17379 Tm 2.98706 Tm3+ 5.38348 Yb 2.98963 Yb2+ 5.14657 Yb3+ 5.47647 Lu 3.71601 Lu3+ 5.59415 Hf 4.30013 Hf4+ 5.59927 Ta 4.76492 Ta5+ 5.38695 W 5.11982 W6+ 5.06412 Re 5.44174 Os 5.67589 Os4+ 5.06795 Ir 5.83377 Ir3+ 5.82008 Ir4+ 5.53672 Pt 5.7837 Pt2+ 6.35234 Pt4+ 5.92034 Au 5.86 Au1+ 6.58077 Au3+ 6.52354 Hg 5.9676 Hg1+ 6.48216 Hg2+ 6.89912 Tl 5.52593 TL1+ 6.82847 Tl3+ 7.00574 Pb 5.9696 Pb2+ 7.01107 Pb4+ 6.96886 Bi 6.4692 Bi3+ 7.10295 Bi5+ 6.91555 Po 7.02588 At 7.42518 Rn 7.4433 Fr 2.11253 Ra 3.21097 Ra2+ 7.65078 Ac 4.08655 Ac3+ 7.05545 Th 4.80703 Th4+ 5.29444 Pa 4.17287 U 4.1880 U3+ 5.37073 U4+ 4.79840 U6+ 1.21457 Np 4.18550 Np3+ 5.43227 Np4+ 4.92159 Np6+ 1.75669 Pu 3.47947 Pu3+ 5.66016 Pu4+ 5.18831 Pu6+ 2.28678 Am 3.49331 Cm 4.21665 Bk 4.23284 Cf 4.24391 save_ save_Cromer_Mann_b4 _definition.id 'Cromer_Mann_b4' loop_ _enumeration_default.index _enumeration_default.value H 57.7997 D 57.7997 H1- 3.56709 He 0.9821 Li 168.261 Li1+ 10.0953 Be .542 Be2+ 5.1146 B .1403 C 51.6512 N .5826 O 32.9089 O1- -.01404 F 26.1476 F1- 47.3437 Ne 21.7814 Na 129.424 Na1+ 14.039 Mg 7.1937 Mg2+ 10.1411 Al 85.0886 Al3+ 8.28524 Si 81.6937 Si4+ 6.65365 P 68.1645 S 56.172 Cl 47.7784 Cl1- 60.4486 Ar 33.3929 K 41.6841 K1+ 31.9128 Ca 178.437 Ca2+ 25.9905 Sc 51.3531 Sc3+ 16.0662 Ti 116.105 Ti2+ 61.6558 Ti3+ 15.9768 Ti4+ 12.9464 V 102.478 V2+ 115.122 V3+ 63.969 V5+ .940464 Cr 98.7399 Cr2+ 32.4224 Cr3+ 32.8761 Mn 83.7543 Mn2+ 41.3235 Mn3+ 24.1281 Mn4+ 27.573 Fe 76.8805 Fe2+ 31.2809 Fe3+ 38.5566 Co 71.1692 Co2+ 25.6466 Co3+ 18.3491 Ni 66.3421 Ni2+ 22.1626 Ni3+ 16.9673 Cu 64.8126 Cu1+ 25.8487 Cu2+ 19.897 Zn 58.7097 Zn2+ 18.0995 Ga 61.4135 Ga3+ 14.4122 Ge 54.7625 Ge4+ 11.603 As 47.7972 Se 43.8163 Br 41.4328 Br1- 58.1535 Kr 39.3972 Rb 164.934 Rb1+ 31.2087 Sr 132.376 Sr2+ -.0138 Y 104.354 Y3+ -.01319 Zr 87.6627 Zr4+ -.10276 Nb 69.7957 Nb3+ 28.3389 Nb5+ 25.7228 Mo 61.6584 Mo3+ 26.6307 Mo5+ 23.3452 Mo6+ 0. Tc 86.8472 Ru 94.2928 Ru3+ 22.887 Ru4+ 20.8504 Rh 98.6062 Rh3+ -.01036 Rh4+ -.0102 Pd 76.8986 Pd2+ 0. Pd4+ .005127 Ag 99.8156 Ag1+ 66.1147 Ag2+ 0. Cd 87.4825 Cd2+ 0. In 92.8029 In3+ 0. Sn 83.9571 Sn2+ 62.2061 Sn4+ -.7583 Sb 75.2825 Sb3+ 55.5113 Sb5+ 0. Te 70.8403 I 66.8776 I1- 84.9304 Xe 64.2658 Cs 213.904 Cs1+ 59.4565 Ba 167.202 Ba2+ 51.746 La 133.124 La3+ 54.9453 Ce 127.113 Ce3+ 43.1692 Ce4+ 62.2355 Pr 143.644 Pr3+ 36.4065 Pr4+ 45.4643 Nd 137.903 Nd3+ 30.8717 Pm 132.721 Sm 128.007 Sm3+ 24.8242 Eu 123.174 Eu2+ 26.5156 Eu3+ 22.9966 Gd 101.398 Gd3+ 21.7029 Tb 115.362 Tb3+ 21.2773 Dy 111.874 Dy3+ 19.581 Ho 92.6566 Ho3+ 18.5908 Er 105.703 Er3+ 17.8974 Tm 102.961 Tm3+ 17.2922 Yb 100.417 Yb2+ 20.39 Yb3+ 16.8153 Lu 84.3298 Lu3+ 16.3535 Hf 72.029 Hf4+ 14.0366 Ta 63.3644 Ta5+ 12.4244 W 57.056 W6+ 11.1972 Re 52.0861 Os 48.1647 Os4+ 18.003 Ir 45.0011 Ir3+ 20.3254 Ir4+ 17.4911 Pt 38.6103 Pt2+ 22.9426 Pt4+ 16.9392 Au 36.3956 Au1+ 26.4043 Au3+ 18.659 Hg 38.3246 Hg1+ 28.2262 Hg2+ 20.7482 Tl 45.8149 TL1+ 28.8482 Tl3+ 17.2114 Pb 47.2579 Pb2+ 23.8132 Pb4+ 14.714 Bi 48.0093 Bi3+ 20.3185 Bi5+ 12.8285 Po 47.0045 At 45.4715 Rn 44.2473 Fr 150.645 Ra 142.325 Ra2+ 29.8436 Ac 117.020 Ac3+ 25.9443 Th 99.1722 Th4+ 23.9533 Pa 105.251 U 100.613 U3+ 26.3394 U4+ 23.4582 U6+ 25.2017 Np 97.4908 Np3+ 25.4928 Np4+ 22.7502 Np6+ 22.6581 Pu 105.980 Pu3+ 24.3992 Pu4+ 21.8301 Pu6+ 20.9303 Am 102.273 Cm 88.4834 Bk 86.0030 Cf 83.7881 save_ save_Cromer_Mann_c _definition.id 'Cromer_Mann_c' loop_ _enumeration_default.index _enumeration_default.value H .003038 D .003038 H1- .002389 He 0.0064 Li .0377 Li1+ .0167 Be .0385 Be2+ -6.1092 B -.1932 C .2156 N -11.529 O .2508 O1- 21.9412 F .2776 F1- .653396 Ne 0.3515 Na .6760 Na1+ .4040 Mg .8584 Mg2+ .4853 Al 1.1151 Al3+ .706786 Si 1.1407 Si4+ .746297 P 1.1149 S .8669 Cl -9.5574 Cl1- -16.378 Ar 1.44450 K 1.4228 K1+ -4.9978 Ca 1.3751 Ca2+ -14.875 Sc 1.3329 Sc3+ -6.6667 Ti 1.2807 Ti2+ .897155 Ti3+ -14.652 Ti4+ -13.280 V 1.2199 V2+ 1.2298 V3+ .656565 V5+ 1.71430 Cr 1.1832 Cr2+ .616898 Cr3+ .518275 Mn 1.0896 Mn2+ 1.0874 Mn3+ .393974 Mn4+ .251877 Fe 1.0369 Fe2+ 1.0097 Fe3+ .9707 Co 1.0118 Co2+ .9324 Co3+ .286667 Ni 1.0341 Ni2+ .8614 Ni3+ .386044 Cu 1.1910 Cu1+ .8900 Cu2+ 1.14431 Zn 1.3041 Zn2+ .7807 Ga 1.7189 Ga3+ 1.53545 Ge 2.1313 Ge4+ 1.45572 As 2.5310 Se 2.8409 Br 2.9557 Br1- 3.1776 Kr 2.825 Rb 3.4873 Rb1+ 2.0782 Sr 2.5064 Sr2+ 41.4025 Y 1.91213 Y3+ 40.2602 Zr 2.06929 Zr4+ 9.41454 Nb 3.75591 Nb3+ -12.912 Nb5+ -6.3934 Mo 4.3875 Mo3+ -14.421 Mo5+ -14.316 Mo6+ .344941 Tc 5.40428 Ru 5.37874 Ru3+ -3.1892 Ru4+ 1.42357 Rh 5.32800 Rh3+ 11.8678 Rh4+ 11.2835 Pd 5.26593 Pd2+ 5.29160 Pd4+ 13.0174 Ag 5.1790 Ag1+ 5.21572 Ag2+ 5.21404 Cd 5.0694 Cd2+ 5.11937 In 4.9391 In3+ 4.99635 Sn 4.7821 Sn2+ 4.7861 Sn4+ 3.9182 Sb 4.5909 Sb3+ 4.69626 Sb5+ 4.69263 Te 4.35200 I 4.0712 I1- 4.0714 Xe 3.7118 Cs 3.3352 Cs1+ 3.2791 Ba 2.7731 Ba2+ 3.02902 La 2.14678 La3+ 2.40860 Ce 1.86264 Ce3+ 2.09013 Ce4+ 1.59180 Pr 2.05830 Pr3+ 1.77132 Pr4+ 1.24285 Nd 1.98486 Nd3+ 1.47588 Pm 2.02876 Sm 2.20963 Sm3+ .954586 Eu 2.5745 Eu2+ 1.36389 Eu3+ .759344 Gd 2.41960 Gd3+ .645089 Tb 3.58324 Tb3+ .691967 Dy 4.29728 Dy3+ .689690 Ho 4.56796 Ho3+ .852795 Er 5.92046 Er3+ 1.17613 Tm 6.75621 Tm3+ 1.63929 Yb 7.56672 Yb2+ 3.70983 Yb3+ 2.26001 Lu 7.97628 Lu3+ 2.97573 Hf 8.58154 Hf4+ 2.39699 Ta 9.24354 Ta5+ 1.78555 W 9.88750 W6+ 1.01074 Re 10.4720 Os 11.0005 Os4+ 6.49804 Ir 11.4722 Ir3+ 8.27903 Ir4+ 6.96824 Pt 11.6883 Pt2+ 9.85329 Pt4+ 7.39534 Au 12.0658 Au1+ 11.2299 Au3+ 9.09680 Hg 12.6089 Hg1+ 12.0205 Hg2+ 10.6268 Tl 13.1746 TL1+ 12.5258 Tl3+ 9.80270 Pb 13.4118 Pb2+ 12.4734 Pb4+ 8.08428 Bi 13.5782 Bi3+ 12.4711 Bi5+ -6.7994 Po 13.6770 At 13.7108 Rn 13.6905 Fr 13.7247 Ra 13.6211 Ra2+ 13.5431 Ac 13.5266 Ac3+ 13.4637 Th 13.4314 Th4+ 13.3760 Pa 13.4287 U 13.3966 U3+ 13.3092 U4+ 13.2671 U6+ 13.1665 Np 13.3573 Np3+ 13.2544 Np4+ 13.2116 Np6+ 13.1130 Pu 13.3812 Pu3+ 13.1991 Pu4+ 13.1555 Pu6+ 13.0582 Am 13.3592 Cm 13.2887 Bk 13.2754 Cf 13.2674 save_ save_hi_ang_Fox_c0 _definition.id 'hi_ang_Fox_c0' loop_ _enumeration_default.index _enumeration_default.value H -4.8 D -4.8 H1- -4.8 He 0.52543 Li 0.89463 Li1+ 0.89463 Be 1.2584 Be2+ 1.2584 B 1.6672 C 1.70560 N 1.54940 O 1.30530 O1- 1.30530 F 1.16710 F1- 1.16710 Ne 1.09310 Na 0.84558 Na1+ 0.84558 Mg 0.71877 Mg2+ 0.71877 Al 0.67975 Al3+ 0.67975 Si 0.70683 Si4+ 0.70683 P 0.85532 S 1.10400 Cl 1.42320 Cl1- 1.42320 Ar 1.82020 K 2.26550 K1+ 2.26550 Ca 2.71740 Ca2+ 2.71740 Sc 3.11730 Sc3+ 3.11730 Ti 3.45360 Ti2+ 3.45360 Ti3+ 3.45360 Ti4+ 3.45360 V 3.71270 V2+ 3.71270 V3+ 3.71270 V5+ 3.71270 Cr 3.87870 Cr2+ 3.87870 Cr3+ 3.87870 Mn 3.98550 Mn2+ 3.98550 Mn3+ 3.98550 Mn4+ 3.98550 Fe 3.99790 Fe2+ 3.99790 Fe3+ 3.99790 Co 3.95900 Co2+ 3.95900 Co3+ 3.95900 Ni 3.86070 Ni2+ 3.86070 Ni3+ 3.86070 Cu 3.72510 Cu1+ 3.72510 Cu2+ 3.72510 Zn 3.55950 Zn2+ 3.55950 Ga 3.37560 Ga3+ 3.37560 Ge 3.17800 Ge4+ 3.17800 As 2.97740 Se 2.78340 Br 2.60610 Br1- 2.60610 Kr 2.44280 Rb 2.30990 Rb1+ 2.30990 Sr 2.21070 Sr2+ 2.21070 Y 2.14220 Y3+ 2.14220 Zr 2.12690 Zr4+ 2.12690 Nb 2.12120 Nb3+ 2.12120 Nb5+ 2.12120 Mo 2.18870 Mo3+ 2.18870 Mo5+ 2.18870 Mo6+ 2.18870 Tc 2.25730 Ru 2.37300 Ru3+ 2.37300 Ru4+ 2.37300 Rh 2.50990 Rh3+ 2.50990 Rh4+ 2.50990 Pd 2.67520 Pd2+ 2.67520 Pd4+ 2.67520 Ag 2.88690 Ag1+ 2.88690 Ag2+ 2.88690 Cd 3.08430 Cd2+ 3.08430 In 3.31400 In3+ 3.31400 Sn 3.49840 Sn2+ 3.49840 Sn4+ 3.49840 Sb 3.70410 Sb3+ 3.70410 Sb5+ 3.70410 Te 3.88240 I 4.08010 I1- 4.08010 Xe 4.24610 Cs 4.38910 Cs1+ 4.38910 Ba 4.51070 Ba2+ 4.51070 La 4.60250 La3+ 4.60250 Ce 4.69060 Ce3+ 4.69060 Ce4+ 4.69060 Pr 4.72150 Pr3+ 4.72150 Pr4+ 4.72150 Nd 4.75090 Nd3+ 4.75090 Pm 4.74070 Sm 4.71700 Sm3+ 4.71700 Eu 4.66940 Eu2+ 4.66940 Eu3+ 4.66940 Gd 4.61010 Gd3+ 4.61010 Tb 4.52550 Tb3+ 4.52550 Dy 4.45230 Dy3+ 4.45230 Ho 4.37660 Ho3+ 4.37660 Er 4.29460 Er3+ 4.29460 Tm 4.21330 Tm3+ 4.21330 Yb 4.13430 Yb2+ 4.13430 Yb3+ 4.13430 Lu 4.04230 Lu3+ 4.04230 Hf 3.95160 Hf4+ 3.95160 Ta 3.85000 Ta5+ 3.85000 W 3.76510 W6+ 3.76510 Re 3.67600 Os 3.60530 Os4+ 3.60530 Ir 3.53130 Ir3+ 3.53130 Ir4+ 3.53130 Pt 3.47070 Pt2+ 3.47070 Pt4+ 3.47070 Au 3.41630 Au1+ 3.41630 Au3+ 3.41630 Hg 3.37350 Hg1+ 3.37350 Hg2+ 3.37350 Tl 3.34590 TL1+ 3.34590 Tl3+ 3.34590 Pb 3.32330 Pb2+ 3.32330 Pb4+ 3.32330 Bi 3.31880 Bi3+ 3.31880 Bi5+ 3.31880 Po 3.32030 At 3.34250 Rn 3.37780 Fr 3.41990 Ra 3.47530 Ra2+ 3.47530 Ac 3.49020 Ac3+ 3.49020 Th 3.61060 Th4+ 3.61060 Pa 3.68630 U 3.76650 U3+ 3.76650 U4+ 3.76650 U6+ 3.76650 Np 3.82870 Np3+ 3.82870 Np4+ 3.82870 Np6+ 3.82870 Pu 3.88970 Pu3+ 3.88970 Pu4+ 3.88970 Pu6+ 3.88970 Am 3.95060 Cm 4.01470 Bk 4.07780 Cf 4.14210 save_ save_hi_ang_Fox_c1 _definition.id 'hi_ang_Fox_c1' loop_ _enumeration_default.index _enumeration_default.value H -.5 D -.5 H1- -.5 He -3.433 Li -2.4366 Li1+ -2.4366 Be -1.9459 Be2+ -1.9459 B -1.8556 C -1.56760 N -1.20190 O -0.83742 O1- -0.83742 F -0.63203 F1- -0.63203 Ne -0.50221 Na -0.26294 Na1+ -0.26294 Mg -0.13144 Mg2+ -0.13144 Al -0.08756 Al3+ -0.08756 Si -0.09888 Si4+ -0.09888 P -0.21262 S -0.40325 Cl -0.63936 Cl1- -0.63936 Ar -0.92776 K -1.24530 K1+ -1.24530 Ca -1.55670 Ca2+ -1.55670 Sc -1.81380 Sc3+ -1.81380 Ti -2.01150 Ti2+ -2.01150 Ti3+ -2.01150 Ti4+ -2.01150 V -2.13920 V2+ -2.13920 V3+ -2.13920 V5+ -2.13920 Cr -2.19000 Cr2+ -2.19000 Cr3+ -2.19000 Mn -2.18850 Mn2+ -2.18850 Mn3+ -2.18850 Mn4+ -2.18850 Fe -2.11080 Fe2+ -2.11080 Fe3+ -2.11080 Co -1.99650 Co2+ -1.99650 Co3+ -1.99650 Ni -1.88690 Ni2+ -1.88690 Ni3+ -1.88690 Cu -1.65500 Cu1+ -1.65500 Cu2+ -1.65500 Zn -1.45100 Zn2+ -1.45100 Ga -1.23910 Ga3+ -1.23910 Ge -1.02230 Ge4+ -1.02230 As -0.81038 Se -0.61110 Br -0.43308 Br1- -0.43308 Kr -0.27244 Rb -0.14328 Rb1+ -0.14328 Sr -0.04770 Sr2+ -0.04770 Y 0.01935 Y3+ 0.01935 Zr 0.08618 Zr4+ 0.08618 Nb 0.05381 Nb3+ 0.05381 Nb5+ 0.05381 Mo -0.00655 Mo3+ -0.00655 Mo5+ -0.00655 Mo6+ -0.00655 Tc -0.05737 Ru -0.15040 Ru3+ -0.15040 Ru4+ -0.15040 Rh -0.25906 Rh3+ -0.25906 Rh4+ -0.25906 Pd -0.39137 Pd2+ -0.39137 Pd4+ -0.39137 Ag -0.56119 Ag1+ -0.56119 Ag2+ -0.56119 Cd -0.71450 Cd2+ -0.71450 In -0.89697 In3+ -0.89697 Sn -1.02990 Sn2+ -1.02990 Sn4+ -1.02990 Sb -1.18270 Sb3+ -1.18270 Sb5+ -1.18270 Te -1.30980 I -1.45080 I1- -1.45080 Xe -1.56330 Cs -1.65420 Cs1+ -1.65420 Ba -1.72570 Ba2+ -1.72570 La -1.77070 La3+ -1.77070 Ce -1.81790 Ce3+ -1.81790 Ce4+ -1.81790 Pr -1.81390 Pr3+ -1.81390 Pr4+ -1.81390 Nd -1.80800 Nd3+ -1.80800 Pm -1.76600 Sm -1.71410 Sm3+ -1.71410 Eu -1.64140 Eu2+ -1.64140 Eu3+ -1.64140 Gd -1.55750 Gd3+ -1.55750 Tb -1.45520 Tb3+ -1.45520 Dy -1.36440 Dy3+ -1.36440 Ho -1.27460 Ho3+ -1.27460 Er -1.18170 Er3+ -1.18170 Tm -1.09060 Tm3+ -1.09060 Yb -1.00310 Yb2+ -1.00310 Yb3+ -1.00310 Lu -0.90518 Lu3+ -0.90518 Hf -0.80978 Hf4+ -0.80978 Ta -0.70599 Ta5+ -0.70599 W -0.61807 W6+ -0.61807 Re -0.52688 Os -0.45420 Os4+ -0.45420 Ir -0.37856 Ir3+ -0.37856 Ir4+ -0.37856 Pt -0.31534 Pt2+ -0.31534 Pt4+ -0.31534 Au -0.25987 Au1+ -0.25987 Au3+ -0.25987 Hg -0.21428 Hg1+ -0.21428 Hg2+ -0.21428 Tl -0.18322 TL1+ -0.18322 Tl3+ -0.18322 Pb -0.15596 Pb2+ -0.15596 Pb4+ -0.15596 Bi -0.14554 Bi3+ -0.14554 Bi5+ -0.14554 Po -0.13999 At -0.15317 Rn -0.17800 Fr -0.20823 Ra -0.25005 Ra2+ -0.25005 Ac -0.25109 Ac3+ -0.25109 Th -0.35409 Th4+ -0.35409 Pa -0.41329 U -0.47542 U3+ -0.47542 U4+ -0.47542 U6+ -0.47542 Np -0.51955 Np3+ -0.51955 Np4+ -0.51955 Np6+ -0.51955 Pu -0.56296 Pu3+ -0.56296 Pu4+ -0.56296 Pu6+ -0.56296 Am -0.60554 Cm -0.65062 Bk -0.69476 Cf -0.73977 save_ save_hi_ang_Fox_c2 _definition.id 'hi_ang_Fox_c2' loop_ _enumeration_default.index _enumeration_default.value H .0 D .0 H1- .0 He 4.8007 Li 2.325 Li1+ 2.325 Be 1.3046 Be2+ 1.3046 B 1.6044 C 1.18930 N 0.51064 O -0.16738 O1- -0.16738 F -0.40207 F1- -0.40207 Ne -0.53648 Na -0.87884 Na1+ -0.87884 Mg -1.20900 Mg2+ -1.20900 Al -0.95431 Al3+ -0.95431 Si -0.98356 Si4+ -0.98356 P -0.37390 S 0.20094 Cl 0.84722 Cl1- 0.84722 Ar 1.59220 K 2.38330 K1+ 2.38330 Ca 3.13170 Ca2+ 3.13170 Sc 3.71390 Sc3+ 3.71390 Ti 4.13170 Ti2+ 4.13170 Ti3+ 4.13170 Ti4+ 4.13170 V 4.35610 V2+ 4.35610 V3+ 4.35610 V5+ 4.35610 Cr 4.38670 Cr2+ 4.38670 Cr3+ 4.38670 Mn 4.27960 Mn2+ 4.27960 Mn3+ 4.27960 Mn4+ 4.27960 Fe 3.98170 Fe2+ 3.98170 Fe3+ 3.98170 Co 3.60630 Co2+ 3.60630 Co3+ 3.60630 Ni 3.12390 Ni2+ 3.12390 Ni3+ 3.12390 Cu 2.60290 Cu1+ 2.60290 Cu2+ 2.60290 Zn 2.03390 Zn2+ 2.03390 Ga 1.46160 Ga3+ 1.46160 Ge 0.89119 Ge4+ 0.89119 As 0.34861 Se -0.14731 Br -0.57381 Br1- -0.57381 Kr -0.95570 Rb -1.22600 Rb1+ -1.22600 Sr -1.41100 Sr2+ -1.41100 Y -1.52240 Y3+ -1.52240 Zr -1.49190 Zr4+ -1.49190 Nb -1.50070 Nb3+ -1.50070 Nb5+ -1.50070 Mo -1.25340 Mo3+ -1.25340 Mo5+ -1.25340 Mo6+ -1.25340 Tc -1.07450 Ru -0.77694 Ru3+ -0.77694 Ru4+ -0.77694 Rh -0.44719 Rh3+ -0.44719 Rh4+ -0.44719 Pd -0.05894 Pd2+ -0.05894 Pd4+ -0.05894 Ag 0.42189 Ag1+ 0.42189 Ag2+ 0.42189 Cd 0.84482 Cd2+ 0.84482 In 1.35030 In3+ 1.35030 Sn 1.68990 Sn2+ 1.68990 Sn4+ 1.68990 Sb 2.08920 Sb3+ 2.08920 Sb5+ 2.08920 Te 2.41170 I 2.76730 I1- 2.76730 Xe 3.04200 Cs 3.25450 Cs1+ 3.25450 Ba 3.41320 Ba2+ 3.41320 La 3.49970 La3+ 3.49970 Ce 3.60280 Ce3+ 3.60280 Ce4+ 3.60280 Pr 3.56480 Pr3+ 3.56480 Pr4+ 3.56480 Nd 3.51970 Nd3+ 3.51970 Pm 3.37430 Sm 3.20800 Sm3+ 3.20800 Eu 2.98580 Eu2+ 2.98580 Eu3+ 2.98580 Gd 2.73190 Gd3+ 2.73190 Tb 2.43770 Tb3+ 2.43770 Dy 2.17540 Dy3+ 2.17540 Ho 1.92540 Ho3+ 1.92540 Er 1.67060 Er3+ 1.67060 Tm 1.42390 Tm3+ 1.42390 Yb 1.18810 Yb2+ 1.18810 Yb3+ 1.18810 Lu 0.92889 Lu3+ 0.92889 Hf 0.67951 Hf4+ 0.67951 Ta 0.41103 Ta5+ 0.41103 W 0.18568 W6+ 0.18568 Re -0.04706 Os -0.22529 Os4+ -0.22529 Ir -0.41174 Ir3+ -0.41174 Ir4+ -0.41174 Pt -0.56487 Pt2+ -0.56487 Pt4+ -0.56487 Au -0.69030 Au1+ -0.69030 Au3+ -0.69030 Hg -0.79013 Hg1+ -0.79013 Hg2+ -0.79013 Tl -0.84911 TL1+ -0.84911 Tl3+ -0.84911 Pb -0.89878 Pb2+ -0.89878 Pb4+ -0.89878 Bi -0.90198 Bi3+ -0.90198 Bi5+ -0.90198 Po -0.89333 At -0.83350 Rn -0.74320 Fr -0.64000 Ra -0.50660 Ra2+ -0.50660 Ac -0.49651 Ac3+ -0.49651 Th -0.18926 Th4+ -0.18926 Pa -0.01192 U 0.16850 U3+ 0.16850 U4+ 0.16850 U6+ 0.16850 Np 0.29804 Np3+ 0.29804 Np4+ 0.29804 Np6+ 0.29804 Pu 0.42597 Pu3+ 0.42597 Pu4+ 0.42597 Pu6+ 0.42597 Am 0.54967 Cm 0.67922 Bk 0.80547 Cf 0.93342 save_ save_hi_ang_Fox_c3 _definition.id 'hi_ang_Fox_c3' loop_ _enumeration_default.index _enumeration_default.value H .0 D .0 H1- .0 He -2.5476 Li -.71949 Li1+ -.71949 Be -0.04297 Be2+ -0.04297 B -0.65981 C -0.42715 N 0.02472 O 0.47500 O1- 0.47500 F 0.54352 F1- 0.54352 Ne 0.60957 Na 0.76974 Na1+ 0.76974 Mg 0.82738 Mg2+ 0.82738 Al 0.72294 Al3+ 0.72294 Si 0.55631 Si4+ 0.55631 P 0.20731 S -0.26058 Cl -0.76135 Cl1- -0.76135 Ar -1.32510 K -1.91290 K1+ -1.91290 Ca -2.45670 Ca2+ -2.45670 Sc -2.85330 Sc3+ -2.85330 Ti -3.11710 Ti2+ -3.11710 Ti3+ -3.11710 Ti4+ -3.11710 V -3.22040 V2+ -3.22040 V3+ -3.22040 V5+ -3.22040 Cr -3.17520 Cr2+ -3.17520 Cr3+ -3.17520 Mn -3.02150 Mn2+ -3.02150 Mn3+ -3.02150 Mn4+ -3.02150 Fe -2.71990 Fe2+ -2.71990 Fe3+ -2.71990 Co -2.37050 Co2+ -2.37050 Co3+ -2.37050 Ni -1.94290 Ni2+ -1.94290 Ni3+ -1.94290 Cu -1.49760 Cu1+ -1.49760 Cu2+ -1.49760 Zn -1.02160 Zn2+ -1.02160 Ga -0.55471 Ga3+ -0.55471 Ge -0.09984 Ge4+ -0.09984 As 0.32231 Se 0.69837 Br 1.00950 Br1- 1.00950 Kr 1.27070 Rb 1.45320 Rb1+ 1.45320 Sr 1.55410 Sr2+ 1.55410 Y 1.59630 Y3+ 1.59630 Zr 1.51820 Zr4+ 1.51820 Nb 1.50150 Nb3+ 1.50150 Nb5+ 1.50150 Mo 1.24010 Mo3+ 1.24010 Mo5+ 1.24010 Mo6+ 1.24010 Tc 1.06630 Ru 0.79060 Ru3+ 0.79060 Ru4+ 0.79060 Rh 0.49443 Rh3+ 0.49443 Rh4+ 0.49443 Pd 0.15404 Pd2+ 0.15404 Pd4+ 0.15404 Ag -0.25659 Ag1+ -0.25659 Ag2+ -0.25659 Cd -0.60990 Cd2+ -0.60990 In -1.03910 In3+ -1.03910 Sn -1.29860 Sn2+ -1.29860 Sn4+ -1.29860 Sb -1.61640 Sb3+ -1.61640 Sb5+ -1.61640 Te -1.86420 I -2.13920 I1- -2.13920 Xe -2.34290 Cs -2.49220 Cs1+ -2.49220 Ba -2.59590 Ba2+ -2.59590 La -2.64050 La3+ -2.64050 Ce -2.70670 Ce3+ -2.70670 Ce4+ -2.70670 Pr -2.65180 Pr3+ -2.65180 Pr4+ -2.65180 Nd -2.59010 Nd3+ -2.59010 Pm -2.44210 Sm -2.28170 Sm3+ -2.28170 Eu -2.07460 Eu2+ -2.07460 Eu3+ -2.07460 Gd -1.84040 Gd3+ -1.84040 Tb -1.57950 Tb3+ -1.57950 Dy -1.34550 Dy3+ -1.34550 Ho -1.13090 Ho3+ -1.13090 Er -0.91467 Er3+ -0.91467 Tm -0.70804 Tm3+ -0.70804 Yb -0.51120 Yb2+ -0.51120 Yb3+ -0.51120 Lu -0.29820 Lu3+ -0.29820 Hf -0.09620 Hf4+ -0.09620 Ta 0.11842 Ta5+ 0.11842 W 0.29787 W6+ 0.29787 Re 0.48180 Os 0.61700 Os4+ 0.61700 Ir 0.75967 Ir3+ 0.75967 Ir4+ 0.75967 Pt 0.87492 Pt2+ 0.87492 Pt4+ 0.87492 Au 0.96224 Au1+ 0.96224 Au3+ 0.96224 Hg 1.02850 Hg1+ 1.02850 Hg2+ 1.02850 Tl 1.05970 TL1+ 1.05970 Tl3+ 1.05970 Pb 1.08380 Pb2+ 1.08380 Pb4+ 1.08380 Bi 1.06850 Bi3+ 1.06850 Bi5+ 1.06850 Po 1.04380 At 0.97641 Rn 0.88510 Fr 0.78354 Ra 0.65836 Ra2+ 0.65836 Ac 0.64340 Ac3+ 0.64340 Th 0.36849 Th4+ 0.36849 Pa 0.20878 U 0.05060 U3+ 0.05060 U4+ 0.05060 U6+ 0.05060 Np -0.06566 Np3+ -0.06566 Np4+ -0.06566 Np6+ -0.06566 Pu -0.18080 Pu3+ -0.18080 Pu4+ -0.18080 Pu6+ -0.18080 Am -0.29112 Cm -0.40588 Bk -0.51729 Cf -0.62981 save_ save_colour_hue _definition.id 'colour_hue' loop_ _enumeration_default.index _enumeration_default.value H white D blue_light H1- white He unknown Li unknown Li1+ unknown Be unknown Be2+ unknown B unknown C steel_grey N blue O red O1- red F green F1- green Ne unknown Na magenta Na1+ magenta Mg magenta Mg2+ magenta Al magenta Al3+ magenta Si unknown Si4+ unknown P magenta S yellow Cl green Cl1- green Ar unknown K magenta K1+ magenta Ca magenta Ca2+ magenta Sc unknown Sc3+ unknown Ti magenta Ti2+ magenta Ti3+ magenta Ti4+ magenta V magenta V2+ magenta V3+ magenta V5+ magenta Cr magenta Cr2+ magenta Cr3+ magenta Mn magenta Mn2+ magenta Mn3+ magenta Mn4+ magenta Fe magenta Fe2+ magenta Fe3+ magenta Co magenta Co2+ magenta Co3+ magenta Ni magenta Ni2+ magenta Ni3+ magenta Cu magenta Cu1+ magenta Cu2+ magenta Zn magenta Zn2+ magenta Ga magenta Ga3+ magenta Ge magenta Ge4+ magenta As magenta Se yellow Br green Br1- green Kr unknown Rb unknown Rb1+ unknown Sr unknown Sr2+ unknown Y unknown Y3+ unknown Zr unknown Zr4+ unknown Nb unknown Nb3+ unknown Nb5+ unknown Mo unknown Mo3+ magenta Mo5+ magenta Mo6+ magenta Tc unknown Ru unknown Ru3+ unknown Ru4+ unknown Rh unknown Rh3+ unknown Rh4+ unknown Pd unknown Pd2+ unknown Pd4+ unknown Ag magenta Ag1+ magenta Ag2+ magenta Cd magenta Cd2+ magenta In unknown In3+ unknown Sn magenta Sn2+ magenta Sn4+ magenta Sb magenta Sb3+ magenta Sb5+ magenta Te unknown I green I1- green Xe unknown Cs unknown Cs1+ unknown Ba unknown Ba2+ unknown La unknown La3+ unknown Ce unknown Ce3+ unknown Ce4+ unknown Pr unknown Pr3+ unknown Pr4+ unknown Nd unknown Nd3+ unknown Pm unknown Sm unknown Sm3+ unknown Eu unknown Eu2+ unknown Eu3+ unknown Gd unknown Gd3+ unknown Tb unknown Tb3+ unknown Dy unknown Dy3+ unknown Ho unknown Ho3+ unknown Er unknown Er3+ unknown Tm unknown Tm3+ unknown Yb unknown Yb2+ unknown Yb3+ unknown Lu unknown Lu3+ unknown Hf unknown Hf4+ unknown Ta unknown Ta5+ unknown W unknown W6+ unknown Re unknown Os unknown Os4+ unknown Ir unknown Ir3+ unknown Ir4+ unknown Pt magenta Pt2+ magenta Pt4+ magenta Au magenta Au1+ magenta Au3+ magenta Hg magenta Hg1+ magenta Hg2+ magenta Tl unknown TL1+ unknown Tl3+ unknown Pb magenta Pb2+ magenta Pb4+ magenta Bi magenta Bi3+ magenta Bi5+ magenta Po unknown At unknown Rn unknown Fr unknown Ra unknown Ra2+ unknown Ac unknown Ac3+ unknown Th unknown Th4+ unknown Pa unknown U unknown U3+ unknown U4+ unknown U6+ unknown Np unknown Np3+ unknown Np4+ unknown Np6+ unknown Pu unknown Pu3+ unknown Pu4+ unknown Pu6+ unknown Am unknown Cm unknown Bk unknown Cf unknown save_ #============================================================================= # The dictionary's creation history. #============================================================================ loop_ _dictionary_audit.version _dictionary_audit.date _dictionary_audit.revision 1.0.01 2005-12-12 ; Initial version of the TEMPLATES dictionary created from the definitions used in CORE_3 dictionary version 3.5.02 ; 1.0.1 2006-02-12 ; Remove dictionary attributes from a save frame. Change category core_templates to template ; 1.2.01 2006-02-21 ; File structure to conform with prototype version dictionaries. ; 1.2.02 2006-03-07 ; Added the template _template.relational_id for the ddl3 dictionary. ; 1.2.03 2006-06-20 ; Apply DDL 3.6.04 attributes. ; 1.2.04 2006-06-27 ; Change filename to com_val.dic. apply DDL 3.6.05 changes. add 'context' and 'method' enumerated lists add 'enumeration_default' blocks to this file ; 1.2.05 2006-08-30 ; In type.contents change constrction of Otag to 'ANchar [_]' ; 1.2.06 2006-11-13 ; Remove method and context frames ; 1.2.07 2006-12-14 ; Apply DDL3 3.7.01 attributes. ; 1.2.08 2007-10-11 ; Correct definitions of Ctag and Otag in _type.contents ; pycifrw-4.4.6/src/drel/drel_ast_yacc.py000066400000000000000000000407571452033532300201100ustar00rootroot00000000000000# A dREL grammar written for python-ply # # The output is an Abstract Syntax Tree that represents a # function fragment that needs to be wrapped with information # appropriate to the target language. # The grammar is based on the Python 2.7 grammar, in # consultation with Doug du Boulay's JsCifBrowser # grammar (also derived from a Python grammar). # To maximize python3/python2 compatibility from __future__ import print_function from __future__ import unicode_literals from __future__ import absolute_import from .drel_lex import lexer,tokens import ply.yacc as yacc # Overall translation unit # Our input is a sequence of statements def p_input(p): '''input : maybe_nline statement | input statement ''' if p[1] is None: p[0] = p[2] else: so_far = p[1][1] new_statements = p[2][1] p[0] = ["STATEMENTS",p[1][1] + p[2][1]] #print('input now {!r}'.format(p[0])) # We distinguish between compound statements and # small statements. Small statements may be # chained together on a single line with semicolon # separators. Compound statements are not separated # in this way, and will always be terminated by # a newline. def p_statement(p): '''statement : simple_stmt newlines | simple_stmt ";" newlines | compound_stmt ''' p[0] = p[1] # A simple statement is a sequence of small statements terminated by # a NEWLINE or EOF def p_simple_stmt(p): ''' simple_stmt : small_stmt | simple_stmt ";" small_stmt ''' if len(p) == 2: p[0] = ["STATEMENTS",[p[1]]] else: p[0] = ["STATEMENTS",p[1][1] + [p[3]]] # This production appears inside a set of braces. Any statement # will be automatically terminated by a newline so we do not # need to include that here def p_statements(p): '''statements : statement | statements statement ''' if len(p) == 2: p[0] = p[1] else: p[0] = ["STATEMENTS", p[1][1] + [p[2]]] def p_small_stmt(p): '''small_stmt : expr_stmt | print_stmt | break_stmt | next_stmt''' p[0] = p[1] def p_break_stmt(p): '''break_stmt : BREAK''' p[0] = ["BREAK"] def p_next_stmt(p): '''next_stmt : NEXT''' p[0] = ["NEXT"] def p_print_stmt(p): '''print_stmt : PRINT expression ''' p[0] = ['PRINT', p[2]] # Note here that a simple testlist_star_expr is useless as in our # side-effect-free world it will be evaluated and discarded. We # could just drop it right now but we let it go through to the # AST processor for language-dependent processing def p_expr_stmt(p): ''' expr_stmt : testlist_star_expr | testlist_star_expr AUGOP testlist_star_expr | testlist_star_expr "=" testlist_star_expr | fancy_drel_assignment_stmt ''' if len(p) == 2 and p[1][0] != 'FANCY_ASSIGN': # we have a list of expressions which we p[0] = ["EXPRLIST",p[1]] elif len(p) == 2 and p[1][0] == 'FANCY_ASSIGN': p[0] = p[1] else: p[0] = ["ASSIGN",p[1],p[2],p[3]] def p_testlist_star_expr(p): # list of expressions in fact ''' testlist_star_expr : expression | testlist_star_expr "," maybe_nline expression ''' if len(p) == 2: p[0] = [p[1]] else: p[0] = p[1] + [p[4]] # Simplified from the python 2.5 version due to apparent conflict with # the other type of IF expression... # def p_expression(p): '''expression : or_test ''' p[0] = ["EXPR",p[1]] # This is too generous, as it allows a function call on the # LHS to be assigned to. This will cause a syntax error on # execution. def p_or_test(p): ''' or_test : and_test | or_test OR and_test | or_test BADOR and_test''' if len(p) == 2: p[0] = p[1] else: p[0] = ["MATHOP","or",p[1],p[3]] def p_and_test(p): '''and_test : not_test | and_test AND not_test | and_test BADAND not_test''' if len(p) == 2: p[0] = p[1] else: p[0] = ["MATHOP","and", p[1],p[3]] def p_not_test(p): '''not_test : comparison | NOT not_test''' if len(p) == 2: p[0] = p[1] else: p[0] = ["UNARY","not",p[2]] def p_comparison(p): '''comparison : a_expr | a_expr comp_operator a_expr''' if len(p) == 2: p[0] = p[1] else: p[0] = ["MATHOP",p[2],p[1],p[3]] def p_comp_operator(p): '''comp_operator : restricted_comp_operator | IN | NOT IN ''' if len(p)==3: p[0] = "not in" else: p[0] = p[1] def p_restricted_comp_operator(p): #for loop tests '''restricted_comp_operator : "<" | ">" | GTE | LTE | NEQ | ISEQUAL ''' p[0] = p[1] def p_a_expr(p): '''a_expr : m_expr | a_expr "+" m_expr | a_expr "-" m_expr''' if len(p) == 2: p[0] = p[1] else: p[0] = ["MATHOP",p[2], p[1], p[3]] def p_m_expr(p): #note bitwise and and or are pycifrw extensions '''m_expr : u_expr | m_expr "*" u_expr | m_expr "/" u_expr | m_expr "^" u_expr | m_expr "&" u_expr | m_expr "|" u_expr ''' if len(p) == 2: p[0] = p[1] else: p[0] = ["MATHOP",p[2],p[1],p[3]] def p_u_expr(p): '''u_expr : power | "-" u_expr | "+" u_expr''' if len(p) == 2: p[0] = p[1] else: p[0] = ["SIGN",p[1],p[2]] def p_power(p): '''power : primary | primary POWER u_expr''' if len(p) == 2: p[0] = p[1] else: p[0] = ["MATHOP","**",p[1] , p[3]] # print('At power: p[0] is {!r}'.format(p[0])) def p_primary(p): '''primary : atom | attributeref | subscription | slicing | call''' # print 'Primary -> %s' % repr(p[1]) p[0] = p[1] def p_atom(p): '''atom : ID | item_tag | literal | enclosure''' # print 'Atom -> %s' % repr(p[1]) p[0] = ["ATOM",p[1]] def p_item_tag(p): '''item_tag : ITEM_TAG''' p[0] = ["ITEM_TAG",p[1]] def p_literal(p): '''literal : stringliteral | INTEGER | HEXINT | OCTINT | BININT | REAL | IMAGINARY''' # print 'literal-> %s' % repr(p[1]) p[0] = ["LITERAL",p[1]] def p_stringliteral(p): '''stringliteral : STRPREFIX SHORTSTRING | STRPREFIX LONGSTRING | SHORTSTRING | LONGSTRING''' if len(p)==3: p[0] = p[1]+p[2] else: p[0] = p[1] def p_enclosure(p): '''enclosure : parenth_form | string_conversion | list_display | table_display ''' p[0]=p[1] def p_parenth_form(p): '''parenth_form : OPEN_PAREN testlist_star_expr CLOSE_PAREN | OPEN_PAREN CLOSE_PAREN ''' if len(p) == 3: p[0] = ["GROUP"] else: p[0] = ["GROUP",p[2]] # print('Parens: {!r}'.format(p[0])) def p_string_conversion(p): '''string_conversion : "`" testlist_star_expr "`" ''' # WARNING: NOT IN PUBLISHED dREL papaer p[0] = ["FUNC_CALL","str",p[2]] def p_list_display(p): ''' list_display : "[" maybe_nline listmaker maybe_nline "]" | "[" maybe_nline "]" ''' if len(p) == 4: p[0] = ["LIST"] else: p[0] = ["LIST"] + p[3] # scrap the trailing comma def p_listmaker(p): '''listmaker : expression listmaker2 ''' p[0] = [p[1]] + p[2] # print('listmaker: {!r}'.format(p[0])) def p_listmaker2(p): '''listmaker2 : "," maybe_nline expression | listmaker2 "," maybe_nline expression | ''' if len(p) == 4: p[0] = [p[3]] elif len(p) < 2: p[0] = [] else: p[0] = p[1] + [p[4]] # define tables def p_table_display(p): ''' table_display : "{" maybe_nline tablemaker maybe_nline "}" | "{" maybe_nline "}" ''' if len(p) == 4: p[0] = ["TABLE"] else: p[0] = ["TABLE"] + p[3] def p_tablemaker(p): '''tablemaker : stringliteral ":" expression tablemaker2 ''' p[0] = [(p[1],p[3])] + p[4] def p_tablemaker2(p): '''tablemaker2 : "," maybe_nline stringliteral ":" expression | tablemaker2 "," maybe_nline stringliteral ":" expression | ''' if len(p) == 6: p[0] = [(p[3],p[5])] elif len(p) < 2: p[0] = [] else: p[0] = p[1] + [(p[4],p[6])] # Note that we need to catch tags of the form 't.12', which # our lexer will interpret as ID REAL. We therefore also # accept t.12(3), which is not allowed, but we don't bother # trying to catch this error here. def p_attributeref(p): '''attributeref : primary attribute_tag ''' p[0] = ["ATTRIBUTE",p[1],p[2]] def p_attribute_tag(p): '''attribute_tag : "." ID | REAL ''' if len(p) == 3: p[0] = p[2] else: p[0] = p[1][1:] def p_subscription(p): '''subscription : primary "[" expression "]" ''' p[0] = ["SUBSCRIPTION",p[1],p[3]] def p_slicing(p): '''slicing : primary "[" proper_slice "]" | primary "[" slice_list "]" ''' p[0] = ["SLICE", p[1], p[3] ] def p_proper_slice(p): '''proper_slice : short_slice | long_slice ''' p[0] = [p[1]] # Our AST slice convention is that, if anything is mentioned, # the first element is always # explicitly mentioned. A single element will be a starting # element. Two elements are start and finish. An empty list # is all elements. Three elements are start, finish, step. # We combine these into a list of slices. def p_short_slice(p): '''short_slice : ":" | expression ":" expression | ":" expression | expression ":" ''' if len(p) == 2: p[0] = [] if len(p) == 4: p[0] = [p[1],p[3]] if len(p) == 3 and p[1] == ":": p[0] = [0,p[2]] if len(p) == 3 and p[2] == ":": p[0] = [p[1]] def p_long_slice(p): '''long_slice : short_slice ":" expression ''' if len(p) == 4: p[0] = p[1] + [p[3]] else: p[0] = p[1] def p_slice_list(p): ''' slice_list : slice_item | slice_list "," slice_item ''' if len(p) == 2: p[0] = [p[1]] else: p[0] = p[1] + [p[3]] def p_slice_item(p): ''' slice_item : expression | proper_slice ''' p[0] = p[1] def p_call(p): '''call : ID OPEN_PAREN CLOSE_PAREN | ID OPEN_PAREN argument_list CLOSE_PAREN ''' if len(p) == 4: p[0] = ["FUNC_CALL",p[1],[]] else: p[0] = ["FUNC_CALL",p[1],p[3]] #print("Function call: {!r}".format(p[0])) # These are the arguments to a call, not a definition def p_argument_list(p): '''argument_list : func_arg | argument_list "," func_arg ''' if len(p) == 2: p[0] = [p[1]] else: p[0] = p[1] + [p[3]] def p_func_arg(p): '''func_arg : expression ''' p[0] = p[1] def p_fancy_drel_assignment_stmt(p): '''fancy_drel_assignment_stmt : ID OPEN_PAREN dotlist CLOSE_PAREN ''' p[0] = ["FANCY_ASSIGN",p[1],p[3]] # print("Fancy assignment -> {!r}".format(p[0])) # Something made up specially for drel. A newline is OK between assignments def p_dotlist(p): '''dotlist : "." ID "=" expression | dotlist "," "." ID "=" expression ''' if len(p) <= 5: #first element of dotlist p[0] = [[p[2],p[4]]] else: #append to previous elements p[0] = p[1] + [[p[4],p[6]]] def p_exprlist(p): ''' exprlist : a_expr | exprlist "," a_expr ''' if len(p) == 2: p[0] = [p[1]] else: p[0] = p[1] + [p[3]] # a (potentially enclosed) list of ids def p_id_list(p): ''' id_list : ID | id_list "," ID ''' if len(p) == 2: p[0] = [p[1]] else: p[0] = p[1] + [p[3]] # now for the compound statements. We prepare them as a "STATEMENT" # list for smooth processing in the simple_stmt production def p_compound_stmt(p): '''compound_stmt : if_stmt | if_else_stmt | for_stmt | do_stmt | loop_stmt | with_stmt | repeat_stmt | funcdef ''' p[0] = ["STATEMENTS",[p[1]]] #print "Compound statement: \n" + p[0] # There must only be one else statement at the end of the else if statements, # so we show this by creating a separate production def p_if_else_stmt(p): '''if_else_stmt : if_stmt ELSE suite''' p[0] = p[1] p[0].append(p[3]) # The AST node is [IF_EXPR,cond, suite,[[elseif cond1,suite],[elseifcond2,suite]...]] def p_if_stmt(p): '''if_stmt : IF OPEN_PAREN expression CLOSE_PAREN maybe_nline suite | if_stmt ELSEIF OPEN_PAREN expression CLOSE_PAREN maybe_nline suite ''' if len(p) == 7: p[0] = ["IF_EXPR"] p[0].append(p[3]) p[0].append(p[6]) p[0].append([]) else: p[0] = p[1] p[0][3].append([p[4],p[7]]) # Note the dREL divergence from Python here: we allow compound # statements to follow without a separate block (like C etc.) Where # we have a single statement immediately following we have to make the # statement block. A small_stmt will be a single production, so must # be put into a list in order to match the 'statements' structure # (i.e. 2nd element is a list of statements). A compound_stmt is thus # forced to be also a non-listed object. def p_suite(p): '''suite : statement | "{" maybe_nline statements "}" maybe_nline ''' if len(p) == 2: p[0] = p[1] else: p[0] = p[3] #already have a statement block def p_for_stmt(p): '''for_stmt : FOR id_list IN testlist_star_expr suite | FOR "[" id_list "]" IN testlist_star_expr suite ''' if len(p)==6: p[0] = ["FOR", p[2], p[4], p[5]] else: p[0] = ["FOR", p[3], p[6], p[7]] def p_loop_stmt(p): '''loop_stmt : loop_head suite ''' p[0] = ["LOOP"] + p[1] + [p[2]] # We capture a list of all the actually present items in the current # datafile def p_loop_head(p): '''loop_head : LOOP ID AS ID | LOOP ID AS ID ":" ID | LOOP ID AS ID ":" ID restricted_comp_operator ID ''' p[0] = [p[2],p[4]] if len(p)>= 7: p[0] = p[0] + [p[6]] else: p[0] = p[0] + [""] if len(p) >= 9: p[0] = p[0] + [p[7],p[8]] else: p[0] = p[0] + ["",""] def p_do_stmt(p): '''do_stmt : do_stmt_head suite ''' p[0] = p[1] + [p[2]] # To translate the dREL do to a for statement, we need to make the # end of the range included in the range def p_do_stmt_head(p): '''do_stmt_head : DO ID "=" expression "," expression | DO ID "=" expression "," expression "," expression''' p[0] = ["DO",p[2],p[4],p[6]] if len(p)==9: p[0] = p[0] + [p[8]] else: p[0] = p[0] + [["EXPR",["LITERAL","1"]]] def p_repeat_stmt(p): '''repeat_stmt : REPEAT suite''' p[0] = ["REPEAT",p[2]] def p_with_stmt(p): '''with_stmt : with_head maybe_nline suite''' p[0] = p[1]+[p[3]] def p_with_head(p): '''with_head : WITH ID AS ID''' p[0] = ["WITH",p[2],p[4]] def p_funcdef(p): ''' funcdef : FUNCTION ID OPEN_PAREN arglist CLOSE_PAREN suite ''' p[0] = ["FUNCTION",p[2],p[4],p[6]] def p_arglist(p): ''' arglist : ID ":" list_display | arglist "," ID ":" list_display ''' if len(p) == 4: p[0] = [(p[1],p[2])] else: p[0] = p[1] + [(p[3],p[5])] # This production allows us to insert optional newlines def p_maybe_nline(p): ''' maybe_nline : newlines | empty ''' pass # We need to allow multiple newlines here and not just in the lexer as # an intervening comment can cause multiple newline tokens to appear def p_newlines(p): ''' newlines : NEWLINE | newlines NEWLINE ''' pass def p_empty(p): ''' empty : ''' pass def p_error(p): try: print('Syntax error at position %d, line %d token %s, value %s' % (p.lexpos,p.lineno,p.type,p.value)) print('Surrounding text: ' + p.lexer.lexdata[max(p.lexpos - 100,0): p.lexpos] + "*" + \ p.lexer.lexdata[p.lexpos:min(p.lexpos + 100,len(p.lexer.lexdata))]) except: pass parser.restart() raise SyntaxError #lexer = drel_lex.lexer parser = yacc.yacc() pycifrw-4.4.6/src/drel/drel_lex.py000066400000000000000000000110631452033532300170760ustar00rootroot00000000000000#Attempt to implement dREL using PLY (Python Lex Yacc) from __future__ import print_function import ply.lex as lex import re #for multiline flag states = ( ('paren','inclusive'), ) tokens = ( 'SHORTSTRING', 'LONGSTRING', 'INTEGER', 'BININT', 'HEXINT', 'OCTINT', 'REAL', 'POWER', 'ISEQUAL', 'NEQ', 'GTE', 'LTE', 'IMAGINARY', 'ID', #variable name 'ITEM_TAG', #cif item as variable 'COMMENT', 'STRPREFIX', 'ELLIPSIS', 'AND', 'BADAND', 'OR', 'BADOR', 'IN', 'NOT', 'DO', 'FOR', 'LOOP', 'REPEAT', 'AS', 'WITH', 'WHERE', 'ELSEIF', 'ELSE', 'BREAK', 'NEXT', 'IF', 'SWITCH', 'CASE', 'DEFAULT', 'AUGOP', 'PRINT', 'FUNCTION', 'NEWLINE', 'ESCAPE_NEWLINE', 'OPEN_PAREN', 'CLOSE_PAREN' ) literals = '+*-/;[],:^<>{}=.`&|' #'&' and '|' are pycifrw extensions t_INITIAL_ignore = ' \t' t_paren_ignore = ' \t\n' def t_error(t): print('Illegal character %s' % repr(t.value[0])) t_POWER = r'\*\*' t_ISEQUAL = r'==' t_NEQ = r'!=' t_GTE = r'>=' t_LTE = r'<=' t_ELLIPSIS = r'\.\.\.' t_BADOR = r'\|\|' t_BADAND = r'&&' def t_AUGOP(t): r'(\+\+=)|(\+=)|(-=)|(--=)|(\*=)|(/=)' return t # We do not have this as a literal so that we can switch to ignoring newlines def t_INITIAL_OPEN_PAREN(t): r'\(' t.lexer.paren_level = 1 t.lexer.begin('paren') return t def t_paren_OPEN_PAREN(t): r'\(' t.lexer.paren_level +=1 return t def t_paren_CLOSE_PAREN(t): r'\)' t.lexer.paren_level -=1 if t.lexer.paren_level == 0: t.lexer.begin('INITIAL') return t # Do the reals before the integers, otherwise the integer will # match the first part of the real # def t_IMAGINARY(t): r'(((([0-9]+[.][0-9]*)|([.][0-9]+))([Ee][+-]?[0-9]+)?)|([0-9]+))[jJ]' return t def t_REAL(t): r'(([0-9]+[.][0-9]*)|([.][0-9]+))([Ee][+-]?[0-9]+)?' try: value = float(t.value) except ValueError: print('Error converting %s to real' % t.value) return t # Do the binary,octal etc before decimal integer otherwise the 0 at # the front will match the decimal integer 0 # def t_BININT(t): r'0[bB][0-1]+' try: t.value = repr(int(t.value[2:],base=2)) except ValueError: print('Unable to convert binary value %s' % t.value) return t def t_OCTINT(t): r'0[oO][0-7]+' try: t.value = repr(int(t.value[2:],base=8)) except ValueError: print('Unable to convert octal value %s' % t.value) return t def t_HEXINT(t): r'0[xX][0-9a-fA-F]+' try: t.value = repr(int(t.value,base=16)) except ValueError: print('Unable to convert hex value %s' % t.value) return t def t_INTEGER(t): r'[0-9]+' try: value = int(t.value) except ValueError: print('Incorrect integer value %s' % t.value) return t def t_STRPREFIX(t): r'r(?=["\'])|u(?=["\'])|R(?=["\'])|U(?=["\'])|ur(?=["\'])|UR(?=["\'])|Ur(?=["\'])|uR(?=["\'])' return t # try longstring first as otherwise the '' will match a shortstring def t_LONGSTRING(t): r"('''([^\\]|(\\.))*''')|(\"\"\"([^\\]|(\\.))*\"\"\")" return t def t_SHORTSTRING(t): r"('([^'\n]|(\\.))*')|(\"([^\"\n]|(\\.))*\")" return t # special to avoid any ambiguity def t_ELSEIF(t): r"[Ee][Ll][Ss][Ee]\s+[Ii][Ff]" return t reserved = { 'and': 'AND', 'or': 'OR', 'in': 'IN', 'not': 'NOT', 'do': 'DO', 'Do': 'DO', 'for': 'FOR', 'For': 'FOR', 'loop': 'LOOP', 'Loop': 'LOOP', 'as': 'AS', 'with': 'WITH', 'With': 'WITH', 'where': 'WHERE', 'Where': 'WHERE', 'else': 'ELSE', 'Else': 'ELSE', 'Next': 'NEXT', 'next' : 'NEXT', 'break': 'BREAK', 'Break': 'BREAK', 'if': 'IF', 'If': 'IF', 'switch': 'SWITCH', 'case' : 'CASE', 'Function' : 'FUNCTION', 'function' : 'FUNCTION', 'Print' : 'PRINT', 'print' : 'PRINT', 'Repeat': 'REPEAT', 'repeat': 'REPEAT', 'default' : 'DEFAULT' } def t_ID(t): r'[a-zA-Z][a-zA-Z0-9_$]*' t.type = reserved.get(t.value,'ID') return t # Item tags can have underscores and digits inside, and must have # at least one underscore at the front def t_ITEM_TAG(t): r'_[a-zA-Z_0-9]+' return t def t_ESCAPE_NEWLINE(t): r'\\\n' t.lexer.lineno += 1 def t_INITIAL_NEWLINE(t): r'\n[\n \t]*' t.lexer.lineno+=len(t.value) return t def t_COMMENT(t): r'\#.*' pass lexer = lex.lex(reflags=re.MULTILINE) if __name__ == "__main__": lex.runmain(lexer) pycifrw-4.4.6/src/drel/drel_runtime.nw000066400000000000000000000153371452033532300177750ustar00rootroot00000000000000@ Runtime functions for dREL. dREL defines some original semantics for vector and matrix appending and removing. We implement the necessary functions here. <<*>>= import numpy from numpy.linalg import eig # Python3 compatibility if isinstance(u"abc",str): #Python 3 unicode = str <> <> <> <> @ Augmented assignments. aug_append returns a new object. For numpy, if both arrays have the same dimensions, they are reshaped to a larger dimension and then concatenated along the new axis. If the first array has a larger dimension, the second array is reshaped to match. <>= def aug_append(current,extra): """Add the contents of extra to current""" have_list = isinstance(current,list) if have_list: if not isinstance(extra, list): #append a single element return current + [extra] else: newlist = current[:] newlist.append(extra) return newlist elif isinstance(current,numpy.ndarray): if current.ndim == extra.ndim + 1: extra = numpy.expand_dims(extra,axis=0) elif current.ndim == extra.ndim: extra = numpy.expand_dims(extra,axis=0) current = numpy.expand_dims(current,axis=0) else: raise ValueError('Arrays have mismatching sizes for concatenating: %d and %d' % (current.ndim,extra.ndim)) return numpy.concatenate((current,extra)) raise ValueError("Cannot append %s to %s" % (repr(extra),repr(current))) def aug_add(current,extra): """Sum the contents of extra to current""" have_list = isinstance(current,list) if have_list: if isinstance(extra, (float,int)): # requires numpy return numpy.array(current) + extra elif isinstance(extra, list): return numpy.array(current) + numpy.array(extra) else: return current + extra def aug_sub(current,extra): have_list = isinstance(current,(list,numpy.ndarray)) if have_list: if isinstance(extra, (float,int)): # requires numpy return numpy.array(current) - extra elif isinstance(extra, (list,numpy.ndarray)): return numpy.array(current) - numpy.array(extra) else: return current - extra def aug_remove(current,extra): """Remove extra from current. Not in formal specifications. Allowed to fail silently.""" have_list = isinstance(current,list) if have_list: if extra in current: # not efficient as we modify in place here current.remove(extra) return current else: print('Removal Warning: %s not in %s' % (repr(extra),repr(current))) return current else: raise ValueError("Cannot remove %s from %s" % (repr(extra),repr(current))) @ Multiplication requires some intelligence. The rules of dREL are as follows: (1) mat * mat, vec*mat is ordinary matrix multiplication (2) vec * vec is a dot product (i.e. second vector is column) (3) mat * vec is matrix multiplication with vec as a column vector dREL has 'Array' and 'Matrix' containers. An array container only allows element-wise operations, whereas matrix containers (implicitly 2-dimensional) have matrix multiplication defined for them. While the dREL specs are not explicit about this, matrix multiplication only makes sense for 2-dimensional objects, although the DDLm type known as 'matrix' describes arbitrary tensors (ddl.dic). We explicitly check that the objects that are passed to this routine satisfy the requirements, i.e. any dimension three or more object does not have multiplication defined except by a scalar. As numpy will always return a 2-dim matrix as a result, even if it is a scalar, we detect scalars and return them as such. We also must detect vectors and return them as a 1D array, so that vector-based operations can work generically. Otherwise we have the case where the second element is accessed (see function Symop for an example) and an error results, as for a vector in numpy 2D representation this element does not exist. We also attempt to maintain type when converting to/from numpy, as some routines (e.g. Symop) wish to create strings out of integers using the backtick operator. <>= def drel_dot(first_arg,second_arg): """Perform a multiplication on two unknown types""" print("Multiply %s and %s" % (repr(first_arg),repr(second_arg))) def make_numpy(input_arg): if hasattr(input_arg,'__iter__'): try: return numpy.matrix(input_arg),True except ValueError: raise ValueError('Attempt to multiply non-matrix object %s' % (repr(input_arg))) return input_arg,False fa,first_matrix = make_numpy(first_arg) sa,second_matrix = make_numpy(second_arg) if first_matrix and second_matrix: #mult of 2 non-scalars if sa.shape[0] == 1: #is a row vector as_column = sa.T result = (fa * as_column).T else: result = fa * sa # detect scalars if result.size == 1: return result.item(0) # remove extra dimension elif result.ndim == 2 and 1 in result.shape: #vector return numpy.array(result).squeeze() else: return result return fa * sa def drel_add(first_arg,second_arg): """Separate string addition from the rest""" if isinstance(first_arg,(unicode,str)) and isinstance(second_arg,(unicode,str)): return first_arg+second_arg else: result = numpy.add(first_arg,second_arg) return result @ Other mathematical functions. dREL defines some linear algebra type functions, which we have to wrap because e.g. the eigenvalues should be sorted. Note that we are assuming the right eigenvalues, not the left eigenvalues. <>= def drel_eigen(in_matrix): """Return 3 lists of form [a,v1,v2,v3], corresponding to the 3 eigenvalues and eigenvector components of a 3x3 matrix""" vals,vects = eig(in_matrix) move = list(numpy.argsort(vals)) move.reverse() vals = vals[move] vects = vects[move] vects = list([[a]+list(numpy.asarray(v).ravel()) for a,v in zip(vals,vects)]) #Eigen returns 4-list return vects def drel_int(in_val): """Return in_val as an integer""" try: return in_val.astype('int') except: return int(in_val) @ List operations. We deduce that Strip actually returns the nth element of each list element (??) based on its use in the model_site category functions. <>= def drel_strip(in_list,element): """Return the nth element from the list""" return [a[element] for a in in_list] pycifrw-4.4.6/src/drel/py_from_ast.nw000066400000000000000000001214771452033532300176310ustar00rootroot00000000000000@ These routines convert a dREL AST into Python text. The top-level AST builder encloses the python fragment produced by the AST traverser. The function transformer turns dREL function calls into the appropriate Python/User-defined/Numpy function calls. <<*>>= # To maximize python3/python2 compatibility from __future__ import print_function from __future__ import unicode_literals from __future__ import division from __future__ import absolute_import # The unicode type does not exist in Python3 as the str type # encompasses unicode. PyCIFRW tests for 'unicode' would fail # Suggestions for a better approach welcome. if isinstance(u"abc",str): #Python3 unicode = str import re from CifFile import CifError <> <> <> <> <> <> @ Configuration. The function tables below describe how generic dREL operations are transformed into API- specific function calls. This is mostly concerned with calls to the ciffile object passed to the builder. Note that changing this interface will only work if the objects returned by the various calls behave as follows: (i) packets returned by the ``semantic packet'' call should have dataname-indexed values that are accessible through the Python 'getattr' function (ii) a whole column of data is returned for values returned by data access for looped datanames (iii) StarList and StarTable are understood value types (iv) the results of all applications are values ready for calculation. <>= pycifrw_func_table = { #how to use PyCIFRW CifFile objects "data_access": "ciffile[%s]", # argument is dataname to be accessed "optional_data_access":"ciffile.get(%s,None)", "element_no": "%s[%s]", # accessing a particular element of the result of data_access "count_data": "len(%s)", # number of elements for result of data_access "cat_names":"ciffile.dictionary.names_in_cat(%s)", #names in category %s "has_name":"ciffile.has_key_or_alias(%s)", "semantic_packet":"ciffile.GetKeyedSemanticPacket(%s,%s)" #get a packet for key, value } @ The AST builder puts the infrastructure around the AST statement list to turn it into a function call with two arguments: a dictionary and a data file. The target id will usually be the dataname that is being defined. We always call this ``__dreltarget'' within the generated method which is why we need to know the target_id. Note that the ``_cat.name'' syntax is significant in the dREL context, and therefore in the context of the generator. Only names with this form are possible targets, and the category part of the name is used to automatically generate the appropriate loop index when that category is referred to within the code. The generated function can be called to generate all values in a loop column, or only a single value, by setting keyword argument ``packet_no'' to the required packet, or -1. If the 'depends' keyword is True, a list of datanames that this function depends upon is returned as a second item. The 'loopable' argument is a table of categories that are loopable, with the values being ([key_ids], datanames). <>= def make_python_function(in_ast,func_name,targetname, special_ids=[{}], func_table = pycifrw_func_table, cif_dic=None,cat_meth=False, func_def = False, have_sn=True,loopable={},debug=None,depends=False): """Convert in_ast to python code""" if debug is not None: print("incoming AST:") print(repr(in_ast)) func_text,withtable,dependencies,cur_row = start_traverse(in_ast,func_table,target_id=targetname,cat_meth=cat_meth,loopable=loopable,debug=debug,func=func_def,cif_dic=cif_dic) if debug is not None: print('Start========') print(func_text) print('End==========') if func_def and not depends: return func_text elif func_def: return func_text, None # now indent the string noindent = func_text.splitlines() # get the minimum indent and remove empty lines no_spaces = [re.match(r' *',a).end() for a in noindent if a] #drop empty lines min_spaces = min(no_spaces)+4 # because we add 4 ourselves to everything if len(withtable) > 0 or cur_row: # a loop method <> else: <> if cat_meth: preamble += " "*8 + "__dreltarget = {}\n" # initialise num_header = """ import math,cmath try: import numpy except: print("Can't import numerical python, this method may not work") """ preamble += num_header indented = map(lambda a:" "*8 + a +"\n",noindent) #indent dREL body postamble = "" postamble += " "*8 + "return __dreltarget" final = preamble + "".join(indented) + postamble + end_body if not depends: return final else: return final, dependencies @ Creating functions for looped categories. We provide a shell function which internally calls the transformed function with the option of performing the calculation on a single packet or on the whole category. The existence of the "current_row" functionality means that we have to cover the situation where no other items in a category are referred to and so we need to work out the total number of packets during execution of the method. <>= d_vars = [a[1][0] for a in withtable.items()] if cur_row: d_vars = d_vars + ['__current_row'] dummy_vars = ",".join(d_vars) actual_names = [k for k in withtable.keys()] actual_names = [func_table["data_access"]% ("'"+a+"'") for a in actual_names] # intercept optional values and replace with [] if None optional_names = ["__option_w%d"%n for n,k in enumerate(withtable.keys()) if withtable[k][2]] if cur_row: actual_names+=['__row_id'] final_names = actual_names[:] one_pack_names = [func_table["element_no"] % (a,"packet_no") for a in actual_names] for n,k in enumerate(withtable.keys()): if withtable[k][2]: final_names[n]="__option_w%d"%n #pre-evaluated one_pack_names[n] = "__option_w%d"%n map_names = ",".join(final_names) one_packet_each = ",".join(one_pack_names) preamble = "def %s(ciffile,packet_no=-1):\n" % (func_name) preamble +=" try:\n" preamble +=" from itertools import repeat,imap\n" #note that imap might fail preamble +=" except ImportError: #python3\n" preamble +=" imap = map\n" preamble +=" def drel_func(%s):\n" % dummy_vars # for debugging print_instruction = "'Function passed variables "+("{!r} "*len(d_vars))+"'.format("+dummy_vars+",)" preamble +=" print(%s)\n" % print_instruction # preamble +=" print('Globals inside looped drel_func:' + repr(globals())\n") # the actual function gets inserted here # Handle the optional names end_body = "\n" for n,one_opt in enumerate(withtable.keys()): if withtable[one_opt][2]: end_body += " try:\n" end_body += " %s%d = %s\n" % ("__option_w",n,func_table["optional_data_access"]%("'"+one_opt+"'")) end_body += " except KeyError:\n" end_body += " %s%d = None\n" % ("__option_w",n) end_body+= " if packet_no < 0: #map\n" for one_opt in optional_names: end_body += " if %s is None: %s = repeat(None)\n" % (one_opt,one_opt) if cur_row and len(actual_names) > 1: #i.e. have real names from category end_body +=" __row_id = range(%s)\n" % (func_table['count_data'] % ("'"+actual_names[0]+"'")) elif cur_row and len(actual_names)==1: #so no actual names available end_body += " cat_names = %s\n" % (func_table["cat_names"] % ("'"+getcatname(targetname)[0]+"'")) end_body += " have_name = [a for a in cat_names if %s]\n" % (func_table["has_name"] % "a") end_body += " if len(have_name)>0:\n" end_body += " full_length = %s \n" % (func_table["count_data"] % (func_table["data_access"] % "have_name[0]")) end_body += " __row_id = range(full_length)\n" end_body += " else:\n" end_body += " return []\n" end_body+= " return list(imap(drel_func,%s))\n" % (map_names+",") end_body+= " else:\n" end_body+= " return drel_func(%s)\n" % one_packet_each @ Un'with'ed data can simply be called with the dictionary and ciffile, with no need for any extra variables <>= preamble = "def %s(ciffile):\n" % func_name #preamble +=" global StarList#from CifFile.drel import drel_runtime\n" end_body = "" @ The AST traverser is a recursive function which is passed a node. It returns a string. We define it inside an external function so that our global variables are actually just local variables of the enclosing function. Variable [[special_info.[special_id] ]] is a list of scopes, each containing a table of variables that need to be specially handled, either because they correspond to datanames (first entry in list) or to variables that have been aliased to categories via loop or with statements. The scoping is not used particularly often in the following code as the example methods do not really test out the scoping. A variable defined in a loop statement will also have a loop index that needs to be incremented and used to index a packet; this is the second entry in the list indexed by the variable alias. The second entry is also used to hold the dummy variable for the 'with' statement. The generated function can thus be mapped across the keys of the with table to calculate the whole column of a category. The final boolean entry determines whether the second entry is for looping (True) or not (False). At the beginning of the traverse we initialise special_id with the explicit category name if we are in a loopable category, so that any references to items in this category will be dealt with as for explicit with statements. Note that we append a single underscore to the alias to allow it to be picked up when the search for special ids is undertaken e.g. in the ATTRIBUTE case. The [[packet_vars]] entry is a table of packets that have been assigned to a variable name. We need to keep this around in order to properly manage them when their attributes are accessed, as this access will be by simple name, without the category ID. The [[need_current_row]] entry is fed back from the traverse and indicates that the current function will require access to the current packet. The [[rhs]] is an entry to indicate whether or not we are dealing with the rhs of an assignment. If False, then we are dealing with the lhs, and if None, then we are not in an assignment. The [[inif]] entry flags if we are inside an IF statement, in which case dataitems may not need to be provided in order to proceed with calculation. <>= def start_traverse(in_node,api_table,target_id=None,loopable={},cat_meth=False,debug=None, func=False, cif_dic=None): special_info = {"special_id":[{}],"target_id":target_id,"withtable":{},"sub_subject":"", "depends":set(),"loopable_cats":loopable,"packet_vars":{}, "need_current_row":False,"rhs":None,"inif":False} # create a virtual enclosing 'with' statement if target_id is not None and not cat_meth and not func: cat,name = getcatname(target_id) special_info["special_id"][-1].update({"_"+cat:[cat,"",False]}) if cat in special_info["loopable_cats"].keys(): # special_info["special_id"][-1]["_"+cat][1] = "looped_cat" <> def traverse_ast(in_node,debug=debug): if isinstance(in_node,(unicode,str)): return in_node if isinstance(in_node[0],list): raise SyntaxError('First element of AST Node must be string: ' + repr(in_node)) node_type = in_node[0] if debug == node_type: print(node_type + ": " + repr(in_node)) if node_type == "ARGLIST": pass <> <> <> <> <> else: return "Not found: %s" % repr(in_node) result = traverse_ast(in_node) # remove target id from dependencies if special_info["target_id"] is not None: special_info["depends"].discard(special_info["target_id"].lower()) if not special_info.get("have_drel_target",False): print('WARNING: no assignment to __dreltarget in %s (this is OK for category methods)' % repr(target_id)) print(result) return result,special_info["withtable"],special_info["depends"],special_info["need_current_row"] @ These are the simple constants that we have detected. <>= elif node_type == "BINARY": return("%d" % int(in_node[1],base=2)) elif node_type == "FALSE": return("False") elif node_type == "REAL": return(in_node[1]) elif node_type == "HEX": return("%d" % int(in_node[1],base=16)) elif node_type == "INT": return(in_node[1]) elif node_type == "IMAGINARY": return(in_node[1]) elif node_type == "OCTAL": return("%d" % int(in_node[1],base=8)) @ We need to catch all variables and other primary items here. Note that for now literals are simply repeated, as the Python representation is the same as the dREL representation. We make a note of all tags mentioned so that we can create a dependency tree. <>= elif node_type == "ATOM": if isinstance(in_node[1],(unicode,str)): # pick up built-in literals if in_node[1].lower() == 'twopi': return "(2.0 * math.pi)" if in_node[1].lower() == 'pi': return "math.pi" else: return in_node[1] else: return traverse_ast(in_node[1]) elif node_type == "ITEM_TAG": return in_node[1] elif node_type == "LITERAL": return in_node[1] elif node_type == "LIST": if len(in_node)==1: #empty list return "StarList([])" if special_info["rhs"] == True: outstring = "StarList([" else: outstring = "" for list_elem in in_node[1:]: outstring = outstring + traverse_ast(list_elem) + "," if special_info["rhs"] == True: return outstring[:-1] + "])" else: return outstring[:-1] elif node_type == "TABLE": if len(in_node)==1: return "StarTable({})" else: outstring = "{" for table_elem in in_node[1:]: outstring = outstring + traverse_ast(table_elem[0])+":"+traverse_ast(table_elem[1]) +"," return outstring[:-1] + "}" <> <> <> elif node_type == "SLICE": # primary [[start,finish,step],[...] outstring = traverse_ast(in_node[1]) + "[" slice_list = in_node[2] for one_slice in slice_list: if one_slice[0] == "EXPR": #not a slice as such outstring += traverse_ast(one_slice) elif len(one_slice) == 0: outstring += ":" elif len(one_slice) >0: # at least start outstring += traverse_ast(one_slice[0]) + ":" if len(one_slice) >1: #start,finish only outstring += traverse_ast(one_slice[1]) if len(one_slice) == 3: #step as well outstring += ":" + traverse_ast(one_slice[2]) outstring += "," outstring = outstring[:-1] + "]" return outstring @ Subscriptions, of form primary [ subscript ]. A subscription may be a simple element lookup, as in a[1], or it may be a keyed lookup of a different category using the value within the square brackets e.g. p[m.symop]. If we find the primary is something that we are looping or withing, we immediately adopt the keyed lookup. If the primary is an item tag, then we can deduce that a keyed lookup follows as there is no other function for an item tag without accompanying attribute to make a full dataname. It is also possible for a delayed attribute lookup to occur, for example, a = atom_site[label] and later b = a.position, so we catch any subscriptions applied to loop category names. We convert list-valued subscriptions to a sequence of Python subscriptions in order to catch the valid numpy a[1,2,1...] style multi-dimensional array access. In all other cases we have a plain subscription as for normal Python. <>= elif node_type == "SUBSCRIPTION": # variable, single expression newid = 0 if in_node[1][0] == "ATOM" and in_node[1][1][0] == "ITEM_TAG": #keyed lookup print("Found category used as item tag: subscribing") newid = [in_node[1][1][1][1:],False,False] #drop underscore and remember else: primary = traverse_ast(in_node[1]) # check to see if this is a special variable for idtable in special_info["special_id"]: newid = idtable.get(primary,0) if newid: break if primary in special_info["loopable_cats"].keys(): #loop category used newid = [primary,False,False] break if newid: #FIXME: the dataname may not be the . construction (eg pdCIF) key_items = ["_"+newid[0]+"."+s for s in special_info["loopable_cats"][newid[0]][0]] #key name special_info["depends"].update([k.lower() for k in key_items]) get_loop = api_table["semantic_packet"] % (traverse_ast(in_node[2]),"'"+newid[0]+"'") special_info["sub_subject"] = newid[0] #in case of attribute reference following print("Set sub_subject to %s" % special_info["sub_subject"]) return get_loop else: outstring = primary + "[" outstring = outstring + traverse_ast(in_node[2]) + "]" return outstring @ Attribute references. We need to catch all attribute references to special variables (those defined by loop or with statements). For ``with'' variables, we create a dummy variable for every attribute reference, keyed by the actual dataname looked up via the (cat,obj) tuple. We store the order that it appears in the function call that is created, so that we can include the function within a 'map' statement and give the correct order of items. Additionally, if the variable appears inside an IF statement, evaluation may be optional, so a flag is set (True means optional). So the withtable has syntax {``dataname'':(dummyname,dummyorder,optional = True/False)}. Furthermore, the square bracket syntax for keyed access to data packets requires that the result of the keyed access is accessed by attribute. While dREL does not require the full dataname, PyCIFRW does, so we have to store the category that the keyed access comes from and add that back in - this is what 'sub_subject' contains. Note also that this access can be delayed by assigning to the packet (e.g. a = atom_site[label]; b = a.xyz), so we check the list of such assignments kept in special_info[``packet_vars'']. In a further twist, when keyed access followed directly by attribute lookup in a single primary is performed on an explicit category, that category should have an underscore prepended on the principle the final result will be a dataname. So we need to check for this construction before deciding how to translate the 'primary' part of the construction to Python. Note also that we should not assume that a dataname is constructed as ``_category.object''. Rather, we should look up the correct form of the dataname using the provided dictionary. <>= elif node_type == "ATTRIBUTE": # id/tag , att outstring = "" newid = 0 # check for special ids primary = traverse_ast(in_node[1]) # this will set sub_subject if necessary for idtable in special_info["special_id"]: newid = idtable.get(primary,0) if newid: break if newid: #catch our output name true_name = cif_dic.get_name_by_cat_obj(newid[0].lower(),in_node[2].lower()).lower() if true_name == special_info.get("target_id","").lower(): outstring = "__dreltarget" special_info["have_drel_target"] = True # if we are looping, we add a loop prefix. If we are withing an # unlooped category, we put the full name back. elif newid[2] or (not newid[2] and not newid[1]): # looping or simple with outstring = api_table["data_access"] % ('"' +true_name +'"') special_info["depends"].add(true_name) if newid[1]: # a loop statement requires an index outstring += "[" + newid[1]+ "]" else: # a with statement; capture the name and create a dummy variable if true_name not in special_info["withtable"]: #new position = len(special_info["withtable"]) new_var = "__w%d" % position isoptional = special_info["inif"] special_info["withtable"][true_name] = (new_var,position,isoptional) outstring += special_info["withtable"][true_name][0] special_info["depends"].add(true_name) elif in_node[1][0] == "ATOM" and primary[0] == "_": # a cat/obj name fullname = cif_dic.get_name_by_cat_obj(primary,in_node[2]).lower() # a simple cat.obj dataname from the dictionary if special_info.get("target_id","").lower() == fullname: outstring = "__dreltarget" special_info["have_drel_target"] = True else: special_info["depends"].add(fullname) outstring = api_table["data_access"] % ("'" + fullname + "'") else: # default to Python attribute access # check for packet variables if primary in special_info["packet_vars"]: real_cat = special_info["packet_vars"][primary] fullname = cif_dic.get_name_by_cat_obj(real_cat,in_node[2]) special_info['depends'].add(fullname) elif special_info["sub_subject"]: fullname = cif_dic.get_name_by_cat_obj(special_info["sub_subject"],in_node[2]) special_info['depends'].add(fullname) else: # not anything special fullname = in_node[2] outstring = "getattr(" + primary + ",'" + fullname + "')" # sub_subject no longer relevant after attribute resolution special_info['sub_subject'] = "" return outstring @ Function calls. We catch two special cases. If 'Current_Row'' is called we set a flag to ask the calling environment to provide us with a row number, as the generated function is always row-independent. The List constructor in dREL will convert a single argument into a list, or else multiple arguments are bundled into a list. <>= elif node_type == "FUNC_CALL": if in_node[1] == "Current_Row": #not a function but a keyword really outstring = "__current_row" special_info["need_current_row"]=True else: func_name,every_arg_prefix,postfix = get_function_name(in_node[1]) outstring = func_name + "( " if func_name == "list" and len(in_node[2])>1: #special case outstring = outstring + "[" for argument in in_node[2]: outstring = outstring + every_arg_prefix + traverse_ast(argument) + "," if postfix == None: # signal for dictionary defined outstring = outstring + "ciffile)" else: outstring = outstring[:-1] if func_name == "list" and len(in_node[2])>1: outstring = outstring + "]" outstring = outstring + ")" + postfix return outstring @ Compound statements. We make a copy of the target expressions in the FOR statement to allow these objects to be modified inside the suite. The expression inside an IF statement may never be executed, so we do not have to provide a value for any dataitems referenced here. We flag this by setting the ``inif'' variable to True, and any dataitems referenced when this flag is True are provided as keywords to the <>= elif node_type == "IF_EXPR": #IF_EXPR test true_suite [ELSE IF_EXPR] false_suite outstring = "if " outstring = outstring + traverse_ast(in_node[1]) outstring = outstring + ":" old_inif = special_info["inif"] special_info["inif"] = True true_bit = traverse_ast(in_node[2]) outstring = outstring + add_indent("\n"+true_bit) #indent elseif = in_node[3] if len(elseif)!=0: for one_cond in elseif: #each entry is condition, suite outstring += "\nelif " + traverse_ast(one_cond[0]) + ":" outstring += add_indent("\n" + traverse_ast(one_cond[1])) if len(in_node)>4: outstring = outstring + "\nelse:" false_bit = traverse_ast(in_node[4]) outstring = outstring + add_indent("\n"+false_bit) #indent special_info["inif"] = old_inif return outstring # dREL for statements include the final value, whereas a python range will include # everything up to the final number elif node_type == "DO": #DO ID = start, finish, incr, suite outstring = "for " + in_node[1] + " in range(" + traverse_ast(in_node[2]) + "," finish = traverse_ast(in_node[3]) increment = traverse_ast(in_node[4]) outstring = outstring + finish + "+1" + "," + increment outstring = outstring + "):" suite = add_indent("\n"+traverse_ast(in_node[5])) return outstring + suite elif node_type == "FOR": # FOR target_list expression_list suite outstring = "for " for express in in_node[1]: outstring = outstring + traverse_ast(express) + "," outstring = outstring[:-1] + " in " special_info["rhs"] = True for target in in_node[2]: outstring += "copy("+traverse_ast(target) + ")," special_info["rhs"] = None outstring = outstring[:-1] + ":" + add_indent("\n" + traverse_ast(in_node[3])) return outstring elif node_type == "REPEAT": #REPEAT suite outstring = "while True:" + add_indent("\n" + traverse_ast(in_node[1])) return outstring <> <> <> @ With statements. ``With'' in dREL is ultimately just a simple alias (see separate document discussing this) if we consider that a looped item method is necessarily mapped across all packets of the category, or in other words it can *only* operate on the 'current packet'. So we make a memo of the aliases that are currently in use and don't actually output anything. We do need to catch the case where a looped category has an explicit ``with'' statement, as this should replace the implicit ``with''. <>= elif node_type == "WITH": #new_id old_id suite # each entry in special_id is [alias:[cat_name,loop variable, is_loop]] alias_id = in_node[1] cat_id = in_node[2] is_already_there = [a for a in special_info['special_id'][-1].keys() if \ special_info['special_id'][-1][a][0] == cat_id] if len(is_already_there)>0: del special_info['special_id'][-1][is_already_there[0]] print("Found explicit loop category alias: %s for %s" % (alias_id,cat_id) ) special_info['special_id'][-1].update({alias_id:[cat_id,"",False]}) if in_node[2] in special_info['loopable_cats'].keys(): #flag this special_info['special_id'][-1][alias_id][1] = "looped_cat" outstring = traverse_ast(in_node[3]) return outstring @ Loop statements involve running over all packets in a category, substituting for datanames as necessary and inserting the packet index as well. <>= elif node_type == "LOOP": #ALIAS CAT LOOPVAR COMP COMPVAR SUITE alias_id = in_node[1] cat_id = in_node[2] var_info = [cat_id,"",False] if cat_id not in special_info['loopable_cats'].keys(): message = "%s is not a loopable category (must be one of:\n%s)" % (cat_id,special_info['loopable_cats'].keys()) print(message) raise CifError(message) #loop over some index loop_num = len(special_info['special_id'][-1])+1 if in_node[3] == "": # provide our own loop_index = "__pi%d" % loop_num else: loop_index = in_node[3] var_info[1] = loop_index var_info[2] = True special_info['special_id'][-1].update({alias_id:var_info}) # now emit some text: first to find the length of the category # loopable cats contains a list of names defined for the category # this might not be robust as we ignore alternative resolutions of the (cat,name) pair catnames = set([a[1][0] for a in cif_dic.cat_obj_lookup_table.items() if a[0][0]==cat_id.lower()]) outstring = "__pyallitems = " + repr(catnames) outstring += "\nprint('names in cat = %s' % repr(__pyallitems))" outstring += "\n" + "__pycitems = [a for a in __pyallitems if %s]" % (api_table["has_name"] % "a") outstring += "\nprint('names in cat -> %s' % repr(__pycitems))\n" cat_key = cif_dic[cat_id]['_category_key.name'][0] #take official key # If there is nothing in the category, provoke category creation by evaluating the key outstring += "if len(__pycitems)==0:\n" outstring += " __pydummy = %s\n" % (api_table["data_access"] % repr(cat_key)) outstring += " __pycitems = [a for a in __pyallitems if %s]\n" % (api_table["has_name"] % "a") outstring += " print('After category creation, names in cat ->' + repr(__pycitems))\n" special_info["depends"].add(cat_key) #add key as a dependency if var_info[2] == True: access_string = api_table["count_data"] % (api_table["data_access"] % "__pycitems[0]") outstring += "\n" + "__loop_range%d = range(%s)" % (loop_num,access_string) else: outstring += "\n" + "__loop_range%d = [0]" % loop_num #outstring +="\n" + "for __noloop in [0]:" # deal with this comparison test if in_node[4] != "": outstring += "\n" + "__loop_range%d = [a for a in __loop_range%d if a %s %s]" % (loop_num,loop_num,in_node[4],in_node[5]) # now output the looping command outstring += "\n" + "for %s in __loop_range%d:" % (loop_index,loop_num) # now the actual body of the loop loop_body = traverse_ast(in_node[6]) outstring = outstring + add_indent("\n"+loop_body) return outstring @ Function arguments can have their types explicitly specified, but we don't make use of this. See comments elsewhere on how to deal with function binding, or why we don't need to do imports at this level. The draft cif_core dictionary assumes access to the data file (see function SymEquiv, which does a key-based lookup of symmetry_equiv), so we define a compulsory third argument, which must be 'ciffile' to match the naming that occurs automatically in key lookup code generation. <>= elif node_type == "FUNCTION": #FUNCTION ID ARGLIST SUITE func_name = in_node[1] outstring = "def %s (" % func_name for one_arg in in_node[2]: outstring += one_arg[0] + "," outstring = outstring + "ciffile):" # imports #import_lines = "import numpy\nfrom CifFile.drel import drel_runtime\n" import_lines = "" outstring = outstring + add_indent("\n" + import_lines + traverse_ast(in_node[3])+"\nreturn %s" % func_name) return outstring @ \section{Top level constructions}. Ultimately we end up with a list of statements. <>= elif node_type == "STATEMENTS": outstring = "" for one_statement in in_node[1]: # try: next_bit = traverse_ast(one_statement) if not isinstance(next_bit,(unicode,str)): print("Unable to traverse AST for %s" % one_statement[0]) else: outstring = outstring + next_bit + "\n" # except SyntaxError as message: # print("Failed, so far have \n " + outstring) # outstring += "raise SyntaxError, %s" % message # except: # print("Failed, so far have \n " + outstring) # outstring += "raise SyntaxError, %s" % `one_statement` return outstring <> elif node_type == "LIST": outstring = "[" for one_element in in_node[1]: outstring = outstring + traverse_ast(one_element) + "," return outstring + "]" elif node_type == "EXPR": return traverse_ast(in_node[1]) # Expr list occurs only when a non-assignment statement appears as expr_stmt elif node_type == "EXPRLIST": outstring = "" for one_expr in in_node[1]: outstring += traverse_ast(one_expr) + "\n" return outstring elif node_type == "GROUP": outstring = "(" for expression in in_node[1]: outstring = outstring + traverse_ast(expression) + "," return outstring[:-1] + ")" elif node_type == "PRINT": return 'print( ' + traverse_ast(in_node[1]) + ")" elif node_type == "BREAK": return 'break ' elif node_type == "NEXT": return 'continue ' @ Assignment. The category-level assignments write to a table indexed by object id, so the final result will be a set of list-valued datanames for insertion into the ciffile. These are dealt with by 'FANCY_ASSIGN'. The augmented assignments in dREL handle matrices as well, so we need to reimplement them, which we do by rewriting them in the form a = func(a,b) We also need to catch packet assignments (e.g. a = atom_site[label]) so that we can properly rewrite the attribute access later on, thus we keep a track of all values and the final value of sub_subject. Note that we are assuming that only one packet subscription takes place per expression, which is reasonable given that mathematical manipulations are not defined for packets. We also set the 'rhs' flag to allow us to construct lists as StarLists when on the lhs, but not the rhs. <>= elif node_type == "ASSIGN": #Target_list ,assigner, expression list outstring = "" lhs_values = [] special_info["rhs"] = False for target_value in in_node[1]: one_value = traverse_ast(target_value) outstring = outstring + one_value +"," lhs_values.append(one_value) lhs = outstring[:-1] rhs = "" special_info["rhs"] = True for order,expression in enumerate(in_node[3]): rhs += traverse_ast(expression)+"," if special_info["sub_subject"] != "": #a full packet special_info["packet_vars"].update({lhs_values[order]:special_info["sub_subject"]}) special_info["sub_subject"] = "" # we cannot expand a numpy array, hence the workaround here #if in_node[2] == "++=": # outstring = "_temp1 = %s;%s = %s(_temp1,%s)" % (lhs,lhs,aug_assign_table["++="],rhs[:-1]) if in_node[2] != "=": outstring = "%s = %s(%s,%s)" % (lhs, aug_assign_table[in_node[2]],lhs,rhs[:-1]) else: outstring = "%s = %s" % (lhs,rhs[:-1]) special_info["rhs"] = None return outstring elif node_type == "FANCY_ASSIGN": # [1] is cat name, [2] is list of objects catname = in_node[1] outstring = "" special_info["rhs"] = True for obj,value in in_node[2]: real_id = cif_dic.get_name_by_cat_obj(catname, obj) newvalue = traverse_ast(value) outstring = outstring + "__dreltarget.update({'%s':__dreltarget.get('%s',[])+[%s]})\n" % (real_id,real_id,newvalue) special_info["rhs"] = None return outstring @ Maths. We have to catch vector and matrix operations and farm them out to numpy. Not implemented yet. A binary maths operation is 'mathop'. We take a shortcut and assume that the operators are written identically in dREL and python, so that the AST contains the textual form of the operator. <>= elif node_type == "MATHOP": op = mathop_table[in_node[1]] first_arg = traverse_ast(in_node[2]) second_arg = traverse_ast(in_node[3]) if op is not None: #simple operation outstring = first_arg + op + second_arg else: outstring = fix_mathops(in_node[1],first_arg,second_arg) return outstring elif node_type == "SIGN": outstring = "drel_runtime.drel_dot(" + in_node[1] + "1," + traverse_ast(in_node[2])+")" return outstring elif node_type == "UNARY": outstring = in_node[1] + " " + traverse_ast(in_node[2]) return outstring @ Although in most cases we could simply directly write in the binary maths operator, we do a table lookup to facilitate reuse of this code with other language targets. The augmented assignment table gives the function name to use as we need to cover array structures as well. <>= mathop_table = {"+":None, "-":None, "<":"<", "*":None, "/":None, "&":"&", "|":"|", ">":">", "<=":"<=", ">=":">=", "!=":"!=", "or":" or ", "and":" and ", "==":"==", "in":" in ", "not in":" not in ", "^":None,"**":"**"} aug_assign_table = {"++=":"drel_runtime.aug_append", "+=":"drel_runtime.aug_add", "-=":"drel_runtime.aug_sub", "--=":"drel_runtime.aug_remove"} @ To avoid cluttering up the main switch statement, we call out to this function in order to find out what the Python name of the given function is. Where we have to provide our own function, that is also listed. Note that this only works for unary functions. We force all matrices to be 64-bit floats. If you check SeitzFromJones, you will find a matrix that defaults to integer type, meaning that any assignments of float values are rounded, thus the need for explicitly working with floats. User-defined functions (i.e. in dictionaries) have access to the data file (see use of 'symmetry_equiv' key access in SymEquiv) so this must be passed as a final argument. We assume anything that is not found here is user-defined, and add the 'ciffile' argument at the end. <>= def get_function_name(in_name): """Return the Python name of the dREL function, an argument prefix, and anything to be appended to the end""" builtins = {"table":"dict", "list":"list", "array":"numpy.array", "len":"len", "abs":"abs", "magn":"abs", "atoi":"int", "float":"float", "str":"str", "array":"numpy.array", "norm":"numpy.linalg.norm", "sqrt":"math.sqrt", "exp":"math.exp", "complex":"complex", "max":"max", "min":"min", "strip":"drel_runtime.drel_strip", "int":"drel_runtime.drel_int", "eigen":"drel_runtime.drel_eigen", "hash":"hash" #dREL extension } test_name = in_name.lower() target_name = builtins.get(test_name,None) if target_name is not None: return target_name,"","" if test_name in ['sind','cosd','tand']: return "math."+test_name[:-1],"math.radians(",")" if test_name in ['acosd','asind','atand','atan2d']: return "math.degrees(math."+test_name[:-1],"",")" if test_name == "mod": return "divmod","","[1]" if test_name == "upper": return "","",".upper()" if test_name == "transpose": return "","",".T" if test_name == 'expimag': return "cmath.exp","1j*(",")" if test_name in ['real','imag']: return "","","." + test_name if test_name == 'matrix': return "numpy.matrix","",".astype('float64')" if test_name == 'sort': return "","",".sort()" return in_name,"",None #dictionary defined @ Mathematical operations in dREL are complicated by the need to handle matrix operations transparently. The two operators that are affected are "^" (cross product) and "*" (matrix multiplication). <>= def fix_mathops(op,first_arg,second_arg): """Return a string that will carry out the requested operation""" if op == "^": return "numpy.cross(%s,%s)" % (first_arg,second_arg) elif op == "*": #could be matrix multiplication return "drel_runtime.drel_dot(%s,%s)" % (first_arg,second_arg) elif op == "+": return "drel_runtime.drel_add(%s,%s)" % (first_arg, second_arg) elif op == "-": return "numpy.subtract(%s,%s)" % (first_arg, second_arg) # beware integer division on this one... elif op == "/": return "numpy.true_divide(%s,%s)" % (first_arg, second_arg) @ We have a few simple utility functions for commonly-required operations. <>= def add_indent(text,n=4): """Indent text by n spaces""" return re.sub("\n","\n"+4*" ",text) def getcatname(dataname): """Return cat,name pair from dataname""" try: cat,name = dataname.split(".") except ValueError: #no period in name return cat,None return cat[1:],name pycifrw-4.4.6/src/drel/test_data.cif000066400000000000000000000011701452033532300173570ustar00rootroot00000000000000### A cif for testing dREL constructs # Based on example in dREL documentation 2008 data_testdata loop_ _position.number _position.object_id _position.vector_xyz 1 origin [0.0, 0.0, 0.0] 2 body-diagonal [5.0, 5.0, 5.0] 32 diagonal-terminal [10.0, 10.0, 10.0] loop_ _geom.type _geom.vertex1_id _geom.vertex2_id _geom.vertex3_id point origin . . line origin body-diagonal . line body-diagonal diagonal-terminal . triangle origin body-diagonal diagonal-terminal pycifrw-4.4.6/src/drel/testdic000066400000000000000000013327511452033532300163230ustar00rootroot00000000000000############################################################################## # # # CIF CORE DICTIONARY # # # ############################################################################## data_CIF_CORE _dictionary.title CIF_CORE _dictionary.class Instance _dictionary.version 3.0.03 _dictionary.date 2014-07-22 _dictionary.uri www.iucr.org/cif/dic/cif_core.dic _dictionary.ddl_conformance 3.11.04 _dictionary.namespace CifCore _description.text ; The CIF_CORE dictionary records all the CORE data items defined and used with in the Crystallographic Information Framework (CIF). ; save_CIF_CORE _definition.id CIF_CORE _definition.scope Category _definition.class Head _definition.update 2014-06-18 _description.text ; The CIF_CORE group contains the definitions of data items that are common to all domains of crystallographic studies. ; _name.category_id CIF_DIC _name.object_id CIF_CORE #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% save_EXPERIMENTAL _definition.id EXPERIMENTAL _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The DICTIONARY group encompassing the CORE experimental data defined and used with in the Crystallographic Information Framework (CIF). ; _name.category_id CIF_CORE _name.object_id EXPERIMENTAL #============================================================================ save_EXPERIMENTS _definition.id EXPERIMENTS _definition.scope Category _definition.class Ref-loop _definition.update 2013-09-08 _description.text ; This category is designed specifically to facilitate studies involving multiple sets of experiments and their associated data values. The data items are defined within the EXPTL category. This category class is only used in an instance document when there is more than one experiment encompassed by the category of EXPTL items. When this is the case each set of EXPTL data, one set per experiment, is enclosed in its own save frame. In the instance document these are referred to as a loop of the item _experiments.key. See a typical example below. When only one set of experimental data exists the EXPTL items need not be enclosed in a save frame and the reference loop is unnecessary. ; _name.category_id EXPERIMENTAL _name.object_id EXPERIMENTS _category.key_id '_experiments.key' _category.key_list ['_experiments.key'] loop_ _description_example.case ; In an instance document this category is typically invoked as loop_ _experiments.key ${"frame":"exptl_blue"}$ ${"frame":"exptl_red"}$ ; save_experiments.key _definition.id '_experiments.key' loop_ _alias.definition_id '_experiments.key' _definition.update 2012-11-22 _description.text ; Unique key to a set of save frames in a looped list. ; _name.category_id experiments _name.object_id key _type.purpose Key _type.source Related _type.container Ref-table _type.contents Name loop_ _description_example.case '${"frame":phase1}$' save_ #============================================================================ save_EXPTL _definition.id EXPTL _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to specify the experimental work prior to diffraction measurements. These include crystallization crystal measurements and absorption-correction techniques used.. ; _name.category_id EXPERIMENTS _name.object_id EXPTL save_exptl.id _definition.id '_exptl.id' loop_ _alias.definition_id '_exptl.id' _definition.update 2012-11-22 _description.text ; Code identifying an experiment if there are multiple sets of experimental data. See _experiments.key. ; _name.category_id exptl _name.object_id id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_exptl.crystals_number _definition.id '_exptl.crystals_number' loop_ _alias.definition_id '_exptl.crystals_number' '_exptl_crystals_number' _definition.update 2012-11-22 _description.text ; Total number of crystals used in the measurement of intensities. ; _name.category_id exptl _name.object_id crystals_number _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 1: _enumeration.default 1 save_ save_exptl.method _definition.id '_exptl.method' loop_ _alias.definition_id '_exptl.method' _definition.update 2014-06-12 _description.text ; The method used in the experiment. ; _name.category_id exptl _name.object_id method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'single-crystal x-ray diffraction' 'single-crystal neutron diffraction' 'single-crystal electron diffraction' 'fiber x-ray diffraction' 'fiber neutron diffraction' 'fiber electron diffraction' 'single-crystal joint x-ray and neutron diffraction' 'single-crystal joint x-ray and electron diffraction' 'solution nmr' 'solid-state nmr' 'theoretical model' 'other' save_ save_exptl.method_details _definition.id '_exptl.method_details' loop_ _alias.definition_id '_exptl.method_details' _definition.update 2014-06-12 _description.text ; A description of special aspects of the experimental method. ; _name.category_id exptl _name.object_id method_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case '29 structures' 'minimized average structure' save_ save_exptl.special_details _definition.id '_exptl.special_details' loop_ _alias.definition_id '_exptl.special_details' '_exptl_special_details' '_exptl.details' _definition.update 2012-11-22 _description.text ; Details of the experiment prior to intensity measurement. See also _exptl_crystal.preparation ; _name.category_id exptl _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_exptl.transmission_factor_max _definition.id '_exptl.transmission_factor_max' loop_ _alias.definition_id '_exptl.transmission_factor_max' '_exptl_transmission_factor_max' _definition.update 2013-04-11 _description.text ; The calculated maximum value of the transmission factor for the specimen. Its value does not include the effects of absorption in the specimen mount. The presence of this item does not imply that the structure factors have been corrected for absorption. For the applied correction see _exptl_absorpt.correction_T_max. ; _name.category_id exptl _name.object_id transmission_factor_max _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_exptl.transmission_factor_min _definition.id '_exptl.transmission_factor_min' loop_ _alias.definition_id '_exptl.transmission_factor_min' '_exptl_transmission_factor_min' _definition.update 2013-04-11 _description.text ; The calculated minimum value of the transmission factor for the specimen. Its value does not include the effects of absorption in the specimen mount. The presence of this item does not imply that the structure factors have been corrected for absorption. For the applied correction see _exptl_absorpt.correction_T_max. ; _name.category_id exptl _name.object_id transmission_factor_min _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ #============================================================================ save_EXPTL_CRYSTALS _definition.id EXPTL_CRYSTALS _definition.scope Category _definition.class Ref-loop _definition.update 2013-09-08 _description.text ; This category is designed specifically to facilitate studies involving multiple sets of experiments and their associated data values. The data items are defined in the EXPTL_CRYSTAL category. This category class is only used in an instance document when there is more than one experiment encompassed by the category of EXPTL items. When this is the case each set of EXPTL_CRYSTALa data, one set per experiment, is enclosed in its own save frame. In the instance document these are referred to as a loop of the item _experiments.key. See a typical example below. When only one set of experimental data exists the EXPTL items need not be enclosed in a save frame and the reference loop is unnecessary. ; _name.category_id EXPTL _name.object_id EXPTL_CRYSTALS _category.key_id '_exptl_crystals.key' _category.key_list ['_exptl_crystals.key'] loop_ _description_example.case ; In an instance document this category is typically invoked as loop_ _exptl_crystals.key ${"frame":"crystal_1"}$ ${"frame":"crystal_2"}$ ; save_exptl_crystals.key _definition.id '_exptl_crystals.key' loop_ _alias.definition_id '_exptl_crystals.key' _definition.update 2012-11-22 _description.text ; Unique key code to a set of EXPTL_CRYSTAL items in a looped list. ; _name.category_id exptl_crystals _name.object_id key _type.purpose Key _type.source Related _type.container Ref-table _type.contents Code loop_ _description_example.case ' ${"frame":c1}$ ' save_ #---------------------------------------------------------------------------- save_EXPTL_CRYSTAL _definition.id EXPTL_CRYSTAL _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to specify information about a crystal used in the diffraction measurements. ; _name.category_id EXPTL_CRYSTALS _name.object_id EXPTL_CRYSTAL save_exptl_crystal.id _definition.id '_exptl_crystal.id' loop_ _alias.definition_id '_exptl_crystal.id' '_exptl_crystal_id' _definition.update 2012-11-22 _description.text ; Code identifying a crystal if multiple crystals are used. See _exptl_crystals.key. ; _name.category_id exptl_crystal _name.object_id id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_exptl_crystal.colour _definition.id '_exptl_crystal.colour' loop_ _alias.definition_id '_exptl_crystal.colour' '_exptl_crystal_colour' _definition.update 2012-11-22 _description.text ; Colour description of a crystal as a list of the allowed exptl_crystal_appearance states for general, intensity and hue. ; _name.category_id exptl_crystal _name.object_id colour _type.purpose Composite _type.source Derived _type.container List _type.contents Code _type.dimension [3] loop_ _description_example.case "[transluscent, pale, green]" loop_ _method.purpose _method.expression Evaluation ; With c as exptl_crystal_appearance _exptl_crystal.colour = [ c.general, c.intensity, c.hue ] ; save_ save_exptl_crystal.density_diffrn _definition.id '_exptl_crystal.density_diffrn' loop_ _alias.definition_id '_exptl_crystal.density_diffrn' '_exptl_crystal_density_diffrn' _definition.update 2012-11-22 _description.text ; Crystal density calculated from crystal unit cell and atomic content. ; _name.category_id exptl_crystal _name.object_id density_diffrn _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code megagrams_per_metre_cubed loop_ _method.purpose _method.expression Evaluation ; _exptl_crystal.density_diffrn = 1.6605 * _cell.atomic_mass / _cell.volume ; save_ save_exptl_crystal.density_meas _definition.id '_exptl_crystal.density_meas' loop_ _alias.definition_id '_exptl_crystal.density_meas' '_exptl_crystal_density_meas' _definition.update 2012-11-22 _description.text ; Crystal density measured using standard chemical and physical methods. ; _name.category_id exptl_crystal _name.object_id density_meas _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code megagrams_per_metre_cubed save_ save_exptl_crystal.density_meas_su _definition.id '_exptl_crystal.density_meas_su' loop_ _alias.definition_id '_exptl_crystal.density_meas_su' '_exptl_crystal_density_meas_su' '_exptl_crystal.density_meas_esd' _definition.update 2012-11-22 _description.text ; Standard Uncertainty of the Crystal density measured using standard chemical and physical methods. ; _name.category_id exptl_crystal _name.object_id density_meas_su _type.purpose SU _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code megagrams_per_metre_cubed save_ save_exptl_crystal.density_meas_gt _definition.id '_exptl_crystal.density_meas_gt' loop_ _alias.definition_id '_exptl_crystal.density_meas_gt' '_exptl_crystal_density_meas_gt' _definition.update 2012-12-11 _description.text ; The value above which the density measured using standard chemical and physical methods lies. This item is used only when _exptl_crystal.density_meas cannot be employed. It is intended for use in reporting information in databases and archives which would be misleading if reported otherwise. ; _name.category_id exptl_crystal _name.object_id density_meas_gt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code megagrams_per_metre_cubed save_ save_exptl_crystal.density_meas_lt _definition.id '_exptl_crystal.density_meas_lt' loop_ _alias.definition_id '_exptl_crystal.density_meas_lt' '_exptl_crystal_density_meas_lt' _definition.update 2012-12-11 _description.text ; The value below which the density measured using standard chemical and physical methods lies. This item is used only when _exptl_crystal.density_meas cannot be employed. It is intended for use in reporting information in databases and archives which would be misleading if reported otherwise. ; _name.category_id exptl_crystal _name.object_id density_meas_lt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code megagrams_per_metre_cubed save_ save_exptl_crystal.density_meas_temp _definition.id '_exptl_crystal.density_meas_temp' loop_ _alias.definition_id '_exptl_crystal.density_meas_temp' '_exptl_crystal_density_meas_temp' _definition.update 2012-11-22 _description.text ; Temperature at which _exptl_crystal.density_meas was determined. ; _name.category_id exptl_crystal _name.object_id density_meas_temp _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _enumeration.default 293. _units.code kelvins save_ save_exptl_crystal.density_meas_temp_su _definition.id '_exptl_crystal.density_meas_temp_su' loop_ _alias.definition_id '_exptl_crystal.density_meas_temp_su' '_exptl_crystal_density_meas_temp_su' '_exptl_crystal.density_meas_temp_esd' _definition.update 2012-11-22 _description.text ; Standard Uncertainty of the Temperature at which _exptl_crystal.density_meas was determined. ; _name.category_id exptl_crystal _name.object_id density_meas_temp_su _type.purpose SU _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_exptl_crystal.density_meas_temp_gt _definition.id '_exptl_crystal.density_meas_temp_gt' loop_ _alias.definition_id '_exptl_crystal.density_meas_temp_gt' '_exptl_crystal_density_meas_temp_gt' _definition.update 2012-12-11 _description.text ; Temperature above which the measured density was determined. This item is used only when exptl_crystal.density_meas_temp cannot be employed. It is intended for use in reporting values from databases which would be misleading if reported otherwise. ; _name.category_id exptl_crystal _name.object_id density_meas_temp_gt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _enumeration.default 293. _units.code kelvins save_ save_exptl_crystal.density_meas_temp_lt _definition.id '_exptl_crystal.density_meas_temp_lt' loop_ _alias.definition_id '_exptl_crystal.density_meas_temp_lt' '_exptl_crystal_density_meas_temp_lt' _definition.update 2012-12-11 _description.text ; Temperature below which the measured density was determined. This item is used only when exptl_crystal.density_meas_temp cannot be employed. It is intended for use in reporting values from databases which would be misleading if reported otherwise. ; _name.category_id exptl_crystal _name.object_id density_meas_temp_lt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _enumeration.default 293. _units.code kelvins save_ save_exptl_crystal.density_method _definition.id '_exptl_crystal.density_method' loop_ _alias.definition_id '_exptl_crystal.density_method' '_exptl_crystal_density_method' _definition.update 2012-11-22 _description.text ; Description of method used to measure _exptl_crystal.density_meas. ; _name.category_id exptl_crystal _name.object_id density_method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'flotation in aqueous KI' save_ save_exptl_crystal.description _definition.id '_exptl_crystal.description' loop_ _alias.definition_id '_exptl_crystal.description' '_exptl_crystal_description' _definition.update 2012-11-22 _description.text ; Description of the quality and habit of the crystal. The crystal dimensions should appear in the exptl_crystal_size category. ; _name.category_id exptl_crystal _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_exptl_crystal.F_000 _definition.id '_exptl_crystal.F_000' loop_ _alias.definition_id '_exptl_crystal.F_000' '_exptl_crystal_F_000' _definition.update 2012-11-22 _description.text ; Number of electrons in the crystal unit cell contributing to F(000). It may contain dispersion contributions, and is calculated as F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^ f~r~ = real part of the scattering factors at theta = 0 f~i~ = imaginary part of the scattering factors at theta = 0 the sum is taken over each atom in the unit cell For X-rays, non-dispersive F(000) is a positive number and counts the effective number of electrons in the unit cell; for neutrons, non-dispersive F(000) (which may be negative) counts the total nuclear scattering power in the unit cell. See http://reference.iucr.org/dictionary/F(000) ; _name.category_id exptl_crystal _name.object_id F_000 _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_exptl_crystal.preparation _definition.id '_exptl_crystal.preparation' loop_ _alias.definition_id '_exptl_crystal.preparation' '_exptl_crystal_preparation' _definition.update 2012-11-22 _description.text ; Details of crystal growth and preparation of the crystals (e.g. mounting) prior to the intensity measurements. ; _name.category_id exptl_crystal _name.object_id preparation _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'mounted in an argon-filled quartz capillary' save_ save_exptl_crystal.pressure_history _definition.id '_exptl_crystal.pressure_history' loop_ _alias.definition_id '_exptl_crystal.pressure_history' '_exptl_crystal_pressure_history' _definition.update 2012-11-22 _description.text ; Details concerning the pressure history of the crystals. ; _name.category_id exptl_crystal _name.object_id pressure_history _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_exptl_crystal.recrystallization_method _definition.id '_exptl_crystal.recrystallization_method' loop_ _alias.definition_id '_exptl_crystal.recrystallization_method' '_exptl_crystal_recrystallization_method' _definition.update 2012-12-11 _description.text ; Method used to recrystallize the sample. Sufficient details should be given for the procedure to be repeated. Temperatures, solvents, flux or carrier gases with concentrations or pressures and ambient atmosphere details should be given. ; _name.category_id exptl_crystal _name.object_id recrystallization_method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_exptl_crystal.size_length _definition.id '_exptl_crystal.size_length' loop_ _alias.definition_id '_exptl_crystal.size_length' '_exptl_crystal_size_length' _definition.update 2012-11-22 _description.text ; The length of needle/cylindrical crystals. ; _name.category_id exptl_crystal _name.object_id size_length _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.: _units.code millimetres save_ save_exptl_crystal.size_max _definition.id '_exptl_crystal.size_max' loop_ _alias.definition_id '_exptl_crystal.size_max' '_exptl_crystal_size_max' _definition.update 2012-11-22 _description.text ; The maximum dimension of a crystal. ; _name.category_id exptl_crystal _name.object_id size_max _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.: _units.code millimetres save_ save_exptl_crystal.size_mid _definition.id '_exptl_crystal.size_mid' loop_ _alias.definition_id '_exptl_crystal.size_mid' '_exptl_crystal_size_mid' _definition.update 2012-11-22 _description.text ; The median dimension of a crystal. ; _name.category_id exptl_crystal _name.object_id size_mid _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.: _units.code millimetres save_ save_exptl_crystal.size_min _definition.id '_exptl_crystal.size_min' loop_ _alias.definition_id '_exptl_crystal.size_min' '_exptl_crystal_size_min' _definition.update 2012-11-22 _description.text ; The minimum dimension of a crystal. ; _name.category_id exptl_crystal _name.object_id size_min _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.: _units.code millimetres save_ save_exptl_crystal.size_rad _definition.id '_exptl_crystal.size_rad' loop_ _alias.definition_id '_exptl_crystal.size_rad' '_exptl_crystal_size_rad' _definition.update 2012-11-22 _description.text ; The radius of a spherical or cylindrical crystal. ; _name.category_id exptl_crystal _name.object_id size_rad _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.: _units.code millimetres save_ save_exptl_crystal.thermal_history _definition.id '_exptl_crystal.thermal_history' loop_ _alias.definition_id '_exptl_crystal.thermal_history' '_exptl_crystal_thermal_history' _definition.update 2012-11-22 _description.text ; Details concerning the thermal history of the crystals. ; _name.category_id exptl_crystal _name.object_id thermal_history _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ #---------------------------------------------------------------------------- save_EXPTL_CRYSTAL_FACE _definition.id EXPTL_CRYSTAL_FACE _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which specify the dimensions of the crystals used in the diffraction measurements. ; _name.category_id EXPTL_CRYSTAL _name.object_id EXPTL_CRYSTAL_FACE _category.key_id '_exptl_crystal_face.key' _category.key_list ['_exptl_crystal_face.id'] save_exptl_crystal_face.key _definition.id '_exptl_crystal_face.key' loop_ _alias.definition_id '_exptl_crystal_face.key' _definition.update 2012-11-22 _description.text ; Value is a unique key to a set of EXPTL_CRYSTAL items in a looped list. ; _name.category_id exptl_crystal_face _name.object_id key _type.purpose Key _type.source Related _type.container Single _type.contents Implied loop_ _method.purpose _method.expression Definition ; _type.contents = Type_Contents(exptl_crystal_face.id) ; Evaluation ; _exptl_crystal_face.key = _exptl_crystal_face.id ; save_ save_exptl_crystal_face.crystal_id _definition.id '_exptl_crystal_face.crystal_id' loop_ _alias.definition_id '_exptl_crystal_face.crystal_id' _definition.update 2012-11-22 _description.text ; Code identifying a crystal if multiple crystals are used. ; _name.category_id exptl_crystal_face _name.object_id crystal_id _name.linked_item_id '_exptl_crystal.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_exptl_crystal_face.diffr_chi _definition.id '_exptl_crystal_face.diffr_chi' loop_ _alias.definition_id '_exptl_crystal_face.diffr_chi' '_exptl_crystal_face_diffr_chi' _import.get [{"file":'templ_attr.cif',"save":'face_angle'}] _name.category_id exptl_crystal_face _name.object_id diffr_chi save_ save_exptl_crystal_face.diffr_kappa _definition.id '_exptl_crystal_face.diffr_kappa' loop_ _alias.definition_id '_exptl_crystal_face.diffr_kappa' '_exptl_crystal_face_diffr_kappa' _import.get [{"file":'templ_attr.cif',"save":'face_angle'}] _name.category_id exptl_crystal_face _name.object_id diffr_kappa save_ save_exptl_crystal_face.diffr_phi _definition.id '_exptl_crystal_face.diffr_phi' loop_ _alias.definition_id '_exptl_crystal_face.diffr_phi' '_exptl_crystal_face_diffr_phi' _import.get [{"file":'templ_attr.cif',"save":'face_angle'}] _name.category_id exptl_crystal_face _name.object_id diffr_phi save_ save_exptl_crystal_face.diffr_psi _definition.id '_exptl_crystal_face.diffr_psi' loop_ _alias.definition_id '_exptl_crystal_face.diffr_psi' '_exptl_crystal_face_diffr_psi' _import.get [{"file":'templ_attr.cif',"save":'face_angle'}] _name.category_id exptl_crystal_face _name.object_id diffr_psi save_ save_exptl_crystal_face.hkl _definition.id '_exptl_crystal_face.hkl' loop_ _alias.definition_id '_exptl_crystal_face.hkl' _definition.update 2012-11-22 _description.text ; Miller indices of the crystal face. ; _name.category_id exptl_crystal_face _name.object_id hkl _type.purpose Number _type.source Derived _type.container Matrix _type.contents Integer _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With f as exptl_crystal_face _exptl_crystal_face.hkl = [f.index_h, f.index_h, f.index_l] ; save_ save_exptl_crystal_face.index_h _definition.id '_exptl_crystal_face.index_h' loop_ _alias.definition_id '_exptl_crystal_face.index_h' '_exptl_crystal_face_index_h' _import.get [{"file":'templ_attr.cif',"save":'Miller_index'}] _name.category_id exptl_crystal_face _name.object_id index_h save_ save_exptl_crystal_face.index_k _definition.id '_exptl_crystal_face.index_k' loop_ _alias.definition_id '_exptl_crystal_face.index_k' '_exptl_crystal_face_index_k' _import.get [{"file":'templ_attr.cif',"save":'Miller_index'}] _name.category_id exptl_crystal_face _name.object_id index_k save_ save_exptl_crystal_face.index_l _definition.id '_exptl_crystal_face.index_l' loop_ _alias.definition_id '_exptl_crystal_face.index_l' '_exptl_crystal_face_index_l' _import.get [{"file":'templ_attr.cif',"save":'Miller_index'}] _name.category_id exptl_crystal_face _name.object_id index_l save_ save_exptl_crystal_face.id _definition.id '_exptl_crystal_face.id' loop_ _alias.definition_id '_exptl_crystal_face.id' _definition.update 2013-04-18 _description.text ; Identifier which combines the crystal id and the face indices as a list. This is normally the key item of the category. ; _name.category_id exptl_crystal_face _name.object_id id _type.purpose Composite _type.source Derived _type.container List _type.contents 'Code,Matrix(Index,Index,index)' _type.dimension [1] loop_ _method.purpose _method.expression Evaluation ; With f as exptl_crystal_face _exptl_crystal_face.id = [ f.crystal_id, f.hkl ] ; save_ save_exptl_crystal_face.perp_dist _definition.id '_exptl_crystal_face.perp_dist' loop_ _alias.definition_id '_exptl_crystal_face.perp_dist' '_exptl_crystal_face_perp_dist' _definition.update 2012-11-22 _description.text ; Perpendicular distance of face to the centre of rotation of the crystal. ; _name.category_id exptl_crystal_face _name.object_id perp_dist _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_ #----------- close of EXPTL_CRYSTAL_FACE category #------------------------------------------------------------------------------- save_EXPTL_CRYSTAL_APPEARANCE _definition.id EXPTL_CRYSTAL_APPEARANCE _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of ENUMERATION items used to specify information about the crystal colour and appearance. ; _name.category_id EXPTL_CRYSTAL _name.object_id EXPTL_CRYSTAL_APPEARANCE save_exptl_crystal_appearance.general _definition.id '_exptl_crystal_appearance.general' loop_ _alias.definition_id '_exptl_crystal_appearance.general' '_exptl_crystal_colour_lustre' '_exptl_crystal.colour_lustre' _definition.update 2012-11-22 _description.text ; Appearance of the crystal as prescribed state codes. ; _name.category_id exptl_crystal_appearance _name.object_id general _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state 'metallic' 'lustrous' 'transparent' 'transluscent' 'opaque' '.' _enumeration.default '.' save_ save_exptl_crystal_appearance.intensity _definition.id '_exptl_crystal_appearance.intensity' loop_ _alias.definition_id '_exptl_crystal_appearance.intensity' '_exptl_crystal_colour_modifier' '_exptl_crystal.colour_modifier' _definition.update 2012-11-22 _description.text ; Colour intensity of the crystal as prescribed state codes. ; _name.category_id exptl_crystal_appearance _name.object_id intensity _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state dark light intense pale whitish blackish grayish brownish reddish pinkish orangish yellowish greenish bluish '.' _enumeration.default '.' save_ save_exptl_crystal_appearance.hue _definition.id '_exptl_crystal_appearance.hue' loop_ _alias.definition_id '_exptl_crystal_appearance.hue' '_exptl_crystal_colour_primary' '_exptl_crystal.colour_primary' _definition.update 2012-11-22 _description.text ; Colour hue of the crystals as prescribed state codes. ; _name.category_id exptl_crystal_appearance _name.object_id hue _type.purpose State _type.source Assigned _type.container Single _type.contents Code _import.get [{"file":'templ_enum.cif',"save":'colour_RGB'}] _enumeration.default 'white' save_ save_ #------ close EXPTL_CRYSTAL_APPEARANCE category save_ #------ close EXPTL_CRYSTAL category #--------------------------------------------------------------------------- save_EXPTL_ABSORPT _definition.id EXPTL_ABSORPT _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to specify the experimental details of the absorption measurements and corrections to the diffraction data. ; _name.category_id EXPTL_CRYSTALS _name.object_id EXPTL_ABSORPT save_exptl_absorpt.coefficient_mu _definition.id '_exptl_absorpt.coefficient_mu' loop_ _alias.definition_id '_exptl_absorpt.coefficient_mu' '_exptl_absorpt_coefficient_mu' '_exptl.absorpt_coefficient_mu' _definition.update 2012-11-22 _description.text ; Absorption coefficient mu calculated from the atomic content of the cell, the density and the radiation wavelength. ; _name.category_id exptl_absorpt _name.object_id coefficient_mu _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_millimetres save_ save_exptl_absorpt.correction_T_max _definition.id '_exptl_absorpt.correction_T_max' loop_ _alias.definition_id '_exptl_absorpt.correction_T_max' '_exptl_absorpt_correction_T_max' '_exptl.absorpt_correction_T_max' _definition.update 2012-11-22 _description.text ; Maximum transmission factor for the crystal and radiation applied to the measured intensities, it includes the correction for absorption by the specimen mount and diffractometer as well as by the specimen itself. These values give the transmission (T) factor by which measured intensities have been REDUCED due to absorption. Sometimes referred to as absorption correction A or 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" by J.P. Glusker et al., Wiley) ; _name.category_id exptl_absorpt _name.object_id correction_T_max _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_exptl_absorpt.correction_T_min _definition.id '_exptl_absorpt.correction_T_min' loop_ _alias.definition_id '_exptl_absorpt.correction_T_min' '_exptl_absorpt_correction_T_min' '_exptl.absorpt_correction_T_min' _definition.update 2012-11-22 _description.text ; Maximum transmission factor for the crystal and radiation applied to the measured intensities, it includes the correction for absorption by the specimen mount and diffractometer as well as by the specimen itself. These values give the transmission (T) factor by which measured intensities have been REDUCED due to absorption. Sometimes referred to as absorption correction A ori 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" by J.P. Glusker et al., Wiley) ; _name.category_id exptl_absorpt _name.object_id correction_T_min _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_exptl_absorpt.correction_type _definition.id '_exptl_absorpt.correction_type' loop_ _alias.definition_id '_exptl_absorpt.correction_type' '_exptl_absorpt_correction_type' '_exptl.absorpt_correction_type' _definition.update 2012-11-22 _description.text ; Code identifying the absorption correction type and method. The 'empirical' approach should NOT be used if more detailed information on the crystal shape is available. ; _name.category_id exptl_absorpt _name.object_id correction_type _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail analytical 'analytical from crystal shape' cylinder 'cylindrical' empirical 'empirical from intensities' gaussian 'Gaussian from crystal shape' integration 'integration from crystal shape' multi-scan 'symmetry-related measurements' none 'no absorption correction applied' numerical 'numerical from crystal shape' psi-scan 'psi-scan corrections' refdelf 'refined from delta-F' sphere 'spherical' _enumeration.default none save_ save_exptl_absorpt.process_details _definition.id '_exptl_absorpt.process_details' loop_ _alias.definition_id '_exptl_absorpt.process_details' '_exptl_absorpt_process_details' '_exptl.absorpt_process_details' _definition.update 2012-11-22 _description.text ; Description of the absorption correction process applied to the measured intensities. A literature reference should be supplied for psi-scan or multi-scan techniques. ; _name.category_id exptl_absorpt _name.object_id process_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Tompa analytical' 'MolEN (Fair, 1990)' '(North, Phillips & Mathews, 1968)' save_ save_ #------ close EXPTL_ABSORPT category save_ #------ close EXPTL_CRYSTALS category #============================================================================ save_CELL _definition.id CELL _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to describe the parameters of the crystal unit cell and their measurement. ; _name.category_id EXPTL _name.object_id CELL save_cell.atomic_mass _definition.id '_cell.atomic_mass' loop_ _alias.definition_id '_cell.atomic_mass' _definition.update 2012-11-22 _description.text ; Atomic mass of the contents of the unit cell. This calculated from the atom sites present in the ATOM_TYPE list, rather than the ATOM_SITE lists of atoms in the refined model. ; _name.category_id cell _name.object_id atomic_mass _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code dalton loop_ _method.purpose _method.expression Evaluation ; mass = 0. Loop t as atom_type { mass += t.number_in_cell * t.atomic_mass } _cell.atomic_mass = mass ; save_ save_cell.formula_units_Z _definition.id '_cell.formula_units_Z' loop_ _alias.definition_id '_cell.formula_units_Z' '_cell_formula_units_Z' _definition.update 2012-11-22 _description.text ; The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum. ; _name.category_id cell _name.object_id formula_units_Z _type.purpose Number _type.source Assigned _type.container Single _type.contents Count _enumeration.range 1: save_ save_cell.metric_tensor _definition.id '_cell.metric_tensor' loop_ _alias.definition_id '_cell.metric_tensor' _definition.update 2012-11-22 _description.text ; The direct space (covariant) metric tensor used to transform vectors and coordinates from real (direct) to reciprocal space. ; _name.category_id cell _name.object_id metric_tensor _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3,3] loop_ _method.purpose _method.expression Evaluation ; with v as cell_vector _cell.metric_tensor = [[ v.a*v.a, v.a*v.b, v.a*v.c ], [ v.b*v.a, v.b*v.b, v.b*v.c ], [ v.c*v.a, v.c*v.b, v.c*v.c ]] ; save_ save_cell.orthogonal_matrix _definition.id '_cell.orthogonal_matrix' loop_ _alias.definition_id '_cell.orthogonal_matrix' _definition.update 2012-11-22 _description.text ; Orthogonal matrix of the crystal unit cell. Definition uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ. ; _name.category_id cell _name.object_id orthogonal_matrix _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3,3] loop_ _method.purpose _method.expression Evaluation ; With p as cell_length With q as cell_angle With r as cell_reciprocal_angle _cell.orthogonal_matrix = [ [ p.a*Sind(q.beta)*Sind(r.gamma), 0, 0 ], [ -p.a*Sind(q.beta)*Cosd(r.gamma), p.b*Sind(q.alpha), 0 ], [ p.a*Cosd(q.beta), p.b*Cosd(q.alpha), p.c ]] ; save_ save_cell.special_details _definition.id '_cell.special_details' loop_ _alias.definition_id '_cell.special_details' '_cell_special_details' '_cell.details' _definition.update 2012-11-22 _description.text ; Description of special aspects of the cell choice, noting possible alternative settings. ; _name.category_id cell _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_cell.volume _definition.id '_cell.volume' loop_ _alias.definition_id '_cell.volume' '_cell_volume' _definition.update 2013-03-07 _description.text ; Volume of the crystal unit cell. ; _name.category_id cell _name.object_id volume _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_cubed loop_ _method.purpose _method.expression Evaluation ; With v as cell_vector _cell.volume = v.a * ( v.b ^ v.c ) ; save_ save_cell.volume_su _definition.id '_cell.volume_su' loop_ _alias.definition_id '_cell.volume_su' '_cell_volume_su' '_cell.volume_esd' _definition.update 2014-06-08 _description.text ; Standard uncertainty of the volume of the crystal unit cell. ; _name.category_id cell _name.object_id volume_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_cubed save_ #---------------------------------------------------------------------------- save_CELL_ANGLE _definition.id CELL_ANGLE _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to describe the angles between the axes in the crystal unit cell. ; _name.category_id CELL _name.object_id CELL_ANGLE save_cell_angle.alpha _definition.id '_cell_angle.alpha' loop_ _alias.definition_id '_cell_angle.alpha' '_cell_angle_alpha' '_cell.angle_alpha' _import.get [{"file":'templ_attr.cif',"save":'cell_angle'}] _name.category_id cell_angle _name.object_id alpha save_ save_cell_angle.beta _definition.id '_cell_angle.beta' loop_ _alias.definition_id '_cell_angle.beta' '_cell_angle_beta' '_cell.angle_beta' _import.get [{"file":'templ_attr.cif',"save":'cell_angle'}] _name.category_id cell_angle _name.object_id beta save_ save_cell_angle.gamma _definition.id '_cell_angle.gamma' loop_ _alias.definition_id '_cell_angle.gamma' '_cell_angle_gamma' '_cell.angle_gamma' _import.get [{"file":'templ_attr.cif',"save":'cell_angle'}] _name.category_id cell_angle _name.object_id gamma save_ save_cell_angle.alpha_su _definition.id '_cell_angle.alpha_su' loop_ _alias.definition_id '_cell_angle.alpha_su' '_cell_angle_alpha_su' '_cell.angle_alpha_esd' _import.get [{"file":'templ_attr.cif',"save":'cell_angle_su'}] _name.category_id cell_angle _name.object_id alpha_su save_ save_cell_angle.beta_su _definition.id '_cell_angle.beta_su' loop_ _alias.definition_id '_cell_angle.beta_su' '_cell_angle_beta_su' '_cell.angle_beta_esd' _import.get [{"file":'templ_attr.cif',"save":'cell_angle_su'}] _name.category_id cell_angle _name.object_id beta_su save_ save_cell_angle.gamma_su _definition.id '_cell_angle.gamma_su' loop_ _alias.definition_id '_cell_angle.gamma_su' '_cell_angle_gamma_su' '_cell.angle_gamma_esd' _import.get [{"file":'templ_attr.cif',"save":'cell_angle_su'}] _name.category_id cell_angle _name.object_id gamma_su save_ save_ #-------- close of CELL_ANGLE category #---------------------------------------------------------------------------- save_CELL_LENGTH _definition.id CELL_LENGTH _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to describe the lengths of the axes in the crystal unit cell. ; _name.category_id CELL _name.object_id CELL_LENGTH save_cell_length.a _definition.id '_cell_length.a' loop_ _alias.definition_id '_cell_length.a' '_cell_length_a' '_cell.length_a' _import.get [{"file":'templ_attr.cif',"save":'cell_length'}] _name.category_id cell_length _name.object_id a save_ save_cell_length.b _definition.id '_cell_length.b' loop_ _alias.definition_id '_cell_length.b' '_cell_length_b' '_cell.length_b' _import.get [{"file":'templ_attr.cif',"save":'cell_length'}] _name.category_id cell_length _name.object_id b save_ save_cell_length.c _definition.id '_cell_length.c' loop_ _alias.definition_id '_cell_length.c' '_cell_length_c' '_cell.length_c' _import.get [{"file":'templ_attr.cif',"save":'cell_length'}] _name.category_id cell_length _name.object_id c save_ save_cell_length.a_su _definition.id '_cell_length.a_su' loop_ _alias.definition_id '_cell_length.a_su' '_cell_length_a_su' '_cell.length_a_esd' _import.get [{"file":'templ_attr.cif',"save":'cell_length_su'}] _name.category_id cell_length _name.object_id a_su save_ save_cell_length.b_su _definition.id '_cell_length.b_su' loop_ _alias.definition_id '_cell_length.b_su' '_cell_length_b_su' '_cell.length_b_esd' _import.get [{"file":'templ_attr.cif',"save":'cell_length_su'}] _name.category_id cell_length _name.object_id b_su save_ save_cell_length.c_su _definition.id '_cell_length.c_su' loop_ _alias.definition_id '_cell_length.c_su' '_cell_length_c_su' '_cell.length_c_esd' _import.get [{"file":'templ_attr.cif',"save":'cell_length_su'}] _name.category_id cell_length _name.object_id c_su save_ save_ #-------- close of CELL_LENGTH category #---------------------------------------------------------------------------- save_CELL_VECTOR _definition.id CELL_VECTOR _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to describe the axial vectors of the crystal unit cell. ; _name.category_id CELL _name.object_id CELL_VECTOR save_cell_vector.a _definition.id '_cell_vector.a' loop_ _alias.definition_id '_cell_vector.a' _definition.update 2012-11-22 _description.text ; The cell vector along the x axis. ; _name.category_id cell_vector _name.object_id a _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; _cell_vector.a = _cell.orthogonal_matrix * Matrix([1,0,0]) ; save_ save_cell_vector.b _definition.id '_cell_vector.b' loop_ _alias.definition_id '_cell_vector.b' _definition.update 2012-11-22 _description.text ; The cell vector along the y axis. ; _name.category_id cell_vector _name.object_id b _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; _cell_vector.b = _cell.orthogonal_matrix * Matrix([0,1,0]) ; save_ save_cell_vector.c _definition.id '_cell_vector.c' loop_ _alias.definition_id '_cell_vector.c' _definition.update 2012-11-22 _description.text ; The cell vector along the z axis. ; _name.category_id cell_vector _name.object_id c _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; _cell_vector.c = _cell.orthogonal_matrix * Matrix([0,0,1]) ; save_ save_ #------- close of CELL_VECTOR category #---------------------------------------------------------------------------- save_CELL_MEASUREMENT _definition.id CELL_MEASUREMENT _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to describe the angles between the axes in the crystal unit cell. ; _name.category_id CELL _name.object_id CELL_MEASUREMENT save_cell_measurement.pressure _definition.id '_cell_measurement.pressure' loop_ _alias.definition_id '_cell_measurement.pressure' '_cell_measurement_pressure' _definition.update 2012-11-22 _description.text ; The pressure at which the unit-cell parameters were measured (not the pressure used to synthesize the sample). ; _name.category_id cell_measurement _name.object_id pressure _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilopascals save_ save_cell_measurement.pressure_su _definition.id '_cell_measurement.pressure_su' loop_ _alias.definition_id '_cell_measurement.pressure_su' '_cell_measurement_pressure_su' '_cell_measurement.pressure_esd' _definition.update 2014-06-08 _description.text ; The standard uncertainty value that the temperature of the pressure at which the unit-cell parameters were measured ; _name.category_id cell_measurement _name.object_id pressure_su _type.purpose SU _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilopascals save_ save_cell_measurement.radiation _definition.id '_cell_measurement.radiation' loop_ _alias.definition_id '_cell_measurement.radiation' '_cell_measurement_radiation' _definition.update 2012-11-22 _description.text ; Description of the radiation used to measure the unit-cell data. ; _name.category_id cell_measurement _name.object_id radiation _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'neutron' 'X-ray tube' 'synchrotron' save_ save_cell_measurement.reflns_used _definition.id '_cell_measurement.reflns_used' loop_ _alias.definition_id '_cell_measurement.reflns_used' '_cell_measurement_reflns_used' _definition.update 2012-11-22 _description.text ; Total number of reflections used to determine the unit cell. The reflections may be specified as cell_measurement_refln items. ; _name.category_id cell_measurement _name.object_id reflns_used _type.purpose Number _type.source Assigned _type.container Single _type.contents Count _enumeration.range 3: save_ save_cell_measurement.temperature _definition.id '_cell_measurement.temperature' loop_ _alias.definition_id '_cell_measurement.temperature' '_cell_measurement_temperature' '_cell_measurement_temp' '_cell_measurement.temp' _definition.update 2012-11-22 _description.text ; The temperature at which the unit-cell parameters were measured (not the temperature of synthesis). ; _name.category_id cell_measurement _name.object_id temperature _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_cell_measurement.temperature_su _definition.id '_cell_measurement.temperature_su' loop_ _alias.definition_id '_cell_measurement.temperature_su' '_cell_measurement_temp_su' '_cell_measurement.temp_esd' _definition.update 2012-11-22 _description.text ; The standard uncertainty value that the temperature of the unit-cell parameters were measured ; _name.category_id cell_measurement _name.object_id temperature_su _type.purpose SU _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_cell_measurement.theta_max _definition.id '_cell_measurement.theta_max' loop_ _alias.definition_id '_cell_measurement.theta_max' '_cell_measurement_theta_max' _definition.update 2012-11-22 _description.text ; Maximum theta scattering angle of reflections used to measure the crystal unit cell. ; _name.category_id cell_measurement _name.object_id theta_max _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save_cell_measurement.theta_min _definition.id '_cell_measurement.theta_min' loop_ _alias.definition_id '_cell_measurement.theta_min' '_cell_measurement_theta_min' _definition.update 2012-11-22 _description.text ; Minimum theta scattering angle of reflections used to measure the crystal unit cell. ; _name.category_id cell_measurement _name.object_id theta_min _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save_cell_measurement.wavelength _definition.id '_cell_measurement.wavelength' loop_ _alias.definition_id '_cell_measurement.wavelength' '_cell_measurement_wavelength' _definition.update 2012-11-22 _description.text ; Wavelength of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be the same as that given in _diffrn_radiation_wavelength.value ; _name.category_id cell_measurement _name.object_id wavelength _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ #---------------------------------------------------------------------------- save_CELL_MEASUREMENT_REFLN _definition.id CELL_MEASUREMENT_REFLN _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to describe the reflection data used in the measurement of the crystal unit cell. ; _name.category_id CELL_MEASUREMENT _name.object_id CELL_MEASUREMENT_REFLN _category.key_id '_cell_measurement_refln.key' _category.key_list ['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l'] save_cell_measurement_refln.key _definition.id '_cell_measurement_refln.key' loop_ _alias.definition_id '_cell_measurement_refln.key' _definition.update 2012-11-22 _description.text ; Value is a unique key to a set of CELL_MEASUREMENT_REFLN items in a looped list. ; _name.category_id cell_measurement_refln _name.object_id key _type.purpose Key _type.source Related _type.container Single _type.contents Implied loop_ _method.purpose _method.expression Definition ; _type.contents = Type_Contents(cell_measurement_refln.hkl) ; Evaluation ; _cell_measurement_refln.key = _cell_measurement_refln.hkl ; save_ save_cell_measurement_refln.hkl _definition.id '_cell_measurement_refln.hkl' loop_ _alias.definition_id '_cell_measurement_refln.hkl' _definition.update 2012-11-22 _description.text ; Miller indices of a reflection used to measure the unit cell. ; _name.category_id cell_measurement_refln _name.object_id hkl _type.purpose Number _type.source Derived _type.container Matrix _type.contents Integer _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With c as cell_measurement_refln _cell_measurement_refln.hkl = [c.index_h, c.index_k, c.index_l] ; save_ save_cell_measurement_refln.theta _definition.id '_cell_measurement_refln.theta' loop_ _alias.definition_id '_cell_measurement_refln.theta' '_cell_measurement_refln_theta' _definition.update 2012-11-22 _description.text ; Theta angle of reflection used to measure the crystal unit cell. ; _name.category_id cell_measurement_refln _name.object_id theta _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:90.0 _units.code degrees save_ save_cell_measurement_refln.index_h _definition.id '_cell_measurement_refln.index_h' loop_ _alias.definition_id '_cell_measurement_refln.index_h' '_cell_measurement_refln_index_h' _import.get [{"file":'templ_attr.cif',"save":'Miller_index'}] _name.category_id cell_measurement_refln _name.object_id index_h save_ save_cell_measurement_refln.index_k _definition.id '_cell_measurement_refln.index_k' loop_ _alias.definition_id '_cell_measurement_refln.index_k' '_cell_measurement_refln_index_k' _import.get [{"file":'templ_attr.cif',"save":'Miller_index'}] _name.category_id cell_measurement_refln _name.object_id index_k save_ save_cell_measurement_refln.index_l _definition.id '_cell_measurement_refln.index_l' loop_ _alias.definition_id '_cell_measurement_refln.index_l' '_cell_measurement_refln_index_l' _import.get [{"file":'templ_attr.cif',"save":'Miller_index'}] _name.category_id cell_measurement_refln _name.object_id index_l save_ save_ #------- close of CELL_MEASUREMENT_REFLN category save_ #------- close of CELL_MEASUREMENT category #---------------------------------------------------------------------------- save_CELL_RECIPROCAL _definition.id CELL_RECIPROCAL _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to describe the unit cell data in reciprocal space. ; _name.category_id CELL _name.object_id CELL_RECIPROCAL save_cell_reciprocal.convert_Uij_to_betaij _definition.id '_cell_reciprocal.convert_Uij_to_betaij' loop_ _alias.definition_id '_cell_reciprocal.convert_Uij_to_betaij' _definition.update 2013-04-28 _description.text ; The reciprocal space matrix for converting the U(ij) matrix of atomic displacement parameters to a dimensionless beta(IJ) matrix. The adp factor in a structure factor expression: t = exp -2pi**2 ( U11 h h a* a* + ...... 2 U23 k l b* c* ) t = exp - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* ) = exp - ( beta11 h h + ............ 2 beta23 k l ) The conversion of the U or B matrices to the beta matrix beta = C U C = C B C /8pi**2 where C is conversion matrix defined here. ; _name.category_id cell_reciprocal _name.object_id convert_Uij_to_betaij _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3,3] loop_ _method.purpose _method.expression Evaluation ; With r as cell_reciprocal_length _cell_reciprocal.convert_Uij_to_betaij = \ 1.4142 * Pi * Matrix([[ r.a, 0, 0 ], [ 0, r.b, 0 ], [ 0, 0, r.c ]]) ; save_ save_cell_reciprocal.convert_Uiso_to_Uij _definition.id '_cell_reciprocal.convert_Uiso_to_Uij' loop_ _alias.definition_id '_cell_reciprocal.convert_Uiso_to_Uij' _definition.update 2013-04-28 _description.text ; The reciprocal space matrix for converting the isotropic Uiso atomic displacement parameter to the anisotropic matrix Uij. | 1 cos(gamma*) cos(beta*) | U[i,j] = Uiso * | cos(gamma*) 1 cos(alpha*) | | cos(beta*) cos(alpha*) 1 | ; _name.category_id cell_reciprocal _name.object_id convert_Uiso_to_Uij _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3,3] loop_ _method.purpose _method.expression Evaluation ; With r as cell_reciprocal_angle _cell_reciprocal.convert_Uiso_to_Uij = \ [[ 1., Cosd(r.gamma), Cosd(r.beta) ], [ Cosd(r.gamma), 1., Cosd(r.alpha) ], [ Cosd(r.beta), Cosd(r.alpha), 1. ]] ; save_ save_cell_reciprocal.metric_tensor _definition.id '_cell_reciprocal.metric_tensor' loop_ _alias.definition_id '_cell_reciprocal.metric_tensor' _definition.update 2012-11-22 _description.text ; The reciprocal (contravariant) metric tensor used to transform vectors and coordinates from reciprocal space to real (direct) space. ; _name.category_id cell_reciprocal _name.object_id metric_tensor _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3,3] loop_ _method.purpose _method.expression Evaluation ; with r as cell_reciprocal_vector _cell_reciprocal.metric_tensor = [[ r.a*r.a, r.a*r.b, r.a*r.c ], [ r.b*r.a, r.b*r.b, r.b*r.c ], [ r.c*r.a, r.c*r.b, r.c*r.c ]] ; save_ save_cell_reciprocal.orthogonal_matrix _definition.id '_cell_reciprocal.orthogonal_matrix' loop_ _alias.definition_id '_cell_reciprocal.orthogonal_matrix' _definition.update 2012-11-22 _description.text ; Orthogonal matrix of the reciprocal space. The matrix may be used to transform the non-orthogonal vector h = (h,k,l) into the orthogonal indices p = (p,q,r) M h = p ; _name.category_id cell_reciprocal _name.object_id orthogonal_matrix _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3,3] loop_ _method.purpose _method.expression Evaluation ; _cell_reciprocal.orthogonal_matrix = Inverse( Transpose( _cell.orthogonal_matrix )) ; save_ #---------------------------------------------------------------------------- save_CELL_RECIPROCAL_ANGLE _definition.id CELL_RECIPROCAL_ANGLE _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to describe the unit cell angles in reciprocal space. ; _name.category_id CELL_RECIPROCAL _name.object_id CELL_RECIPROCAL_ANGLE save_cell_reciprocal_angle.alpha _definition.id '_cell_reciprocal_angle.alpha' loop_ _alias.definition_id '_cell_reciprocal_angle.alpha' '_cell_reciprocal_angle_alpha' '_cell.reciprocal_angle_alpha' _definition.update 2013-01-18 _description.text ; Reciprocal of the angle between _cell_length.b and _cell_length.c. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; _name.category_id cell_reciprocal_angle _name.object_id alpha _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.:180. _units.code degrees loop_ _method.purpose _method.expression Evaluation ; With c as cell_angle _cell_reciprocal_angle.alpha = Acosd( (Cosd(c.beta)*Cosd(c.gamma)-Cosd(c.alpha))/(Sind(c.beta)*Sind(c.gamma))) ; save_ save_cell_reciprocal_angle.alpha_su _definition.id '_cell_reciprocal_angle.alpha_su' loop_ _alias.definition_id '_cell_reciprocal_angle.alpha_su' '_cell_reciprocal_angle_alpha_su' '_cell.reciprocal_angle_alpha_esd' _definition.update 2013-01-18 _description.text ; Standard Uncertainty of the Reciprocal of the angle between _cell_length.b and _cell_length.c. ; _name.category_id cell_reciprocal_angle _name.object_id alpha_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.:180. _units.code degrees save_ save_cell_reciprocal_angle.beta _definition.id '_cell_reciprocal_angle.beta' loop_ _alias.definition_id '_cell_reciprocal_angle.beta' '_cell_reciprocal_angle_beta' '_cell.reciprocal_angle_beta' _definition.update 2013-01-18 _description.text ; Reciprocal of the angle between _cell_length.a and _cell_length.c. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; _name.category_id cell_reciprocal_angle _name.object_id beta _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.:180. _units.code degrees loop_ _method.purpose _method.expression Evaluation ; With c as cell_angle _cell_reciprocal_angle.beta = Acosd( (Cosd(c.alpha)*Cosd(c.gamma)-Cosd(c.beta))/(Sind(c.alpha)*Sind(c.gamma))) ; save_ save_cell_reciprocal_angle.beta_su _definition.id '_cell_reciprocal_angle.beta_su' loop_ _alias.definition_id '_cell_reciprocal_angle.beta_su' '_cell_reciprocal_angle_beta_su' '_cell.reciprocal_angle_beta_esd' _definition.update 2013-01-18 _description.text ; Standard Uncertainty of the Reciprocal of the angle between _cell_length.a and _cell_length.c. ; _name.category_id cell_reciprocal_angle _name.object_id beta_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.:180. _units.code degrees save_ save_cell_reciprocal_angle.gamma _definition.id '_cell_reciprocal_angle.gamma' loop_ _alias.definition_id '_cell_reciprocal_angle.gamma' '_cell_reciprocal_angle_gamma' '_cell.reciprocal_angle_gamma' _definition.update 2013-01-18 _description.text ; Reciprocal of the angle between _cell_length.a and _cell_length.b. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; _name.category_id cell_reciprocal_angle _name.object_id gamma _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.:180. _units.code degrees loop_ _method.purpose _method.expression Evaluation ; With c as cell_angle _cell_reciprocal_angle.gamma = Acosd( (Cosd(c.alpha)*Cosd(c.beta)-Cosd(c.gamma))/(Sind(c.alpha)*Sind(c.beta))) ; save_ save_cell_reciprocal_angle.gamma_su _definition.id '_cell_reciprocal_angle.gamma_su' loop_ _alias.definition_id '_cell_reciprocal_angle.gamma_su' '_cell_reciprocal_angle_gamma_su' '_cell.reciprocal_angle_gamma_esd' _definition.update 2013-01-18 _description.text ; Standard Uncertainty of the Reciprocal of the angle between _cell_length.a and _cell_length.b. ; _name.category_id cell_reciprocal_angle _name.object_id gamma_su _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.:180. _units.code degrees save_ save_ #--------- close of CELL_RECIPROCAL_ANGLE category #---------------------------------------------------------------------------- save_CELL_RECIPROCAL_LENGTH _definition.id CELL_RECIPROCAL_LENGTH _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to describe the unit cell lengths in reciprocal space. ; _name.category_id CELL_RECIPROCAL _name.object_id CELL_RECIPROCAL_LENGTH save_cell_reciprocal_length.a _definition.id '_cell_reciprocal_length.a' loop_ _alias.definition_id '_cell_reciprocal_length.a' '_cell_reciprocal_length_a' '_cell.reciprocal_length_a' _definition.update 2012-11-22 _description.text ; Reciprocal of the _cell_length.a. ; _name.category_id cell_reciprocal_length _name.object_id a _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code reciprocal_angstroms loop_ _method.purpose _method.expression Evaluation ; _cell_reciprocal_length.a = Norm ( _cell_reciprocal_vector.a ) ; save_ save_cell_reciprocal_length.a_su _definition.id '_cell_reciprocal_length.a_su' loop_ _alias.definition_id '_cell_reciprocal_length.a_su' '_cell_reciprocal_length_a_su' '_cell.reciprocal_length_a_esd' _definition.update 2012-11-22 _description.text ; Standard Uncertainty of the reciprocal of the _cell_length.a. ; _name.category_id cell_reciprocal_length _name.object_id a_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code reciprocal_angstroms save_ save_cell_reciprocal_length.b _definition.id '_cell_reciprocal_length.b' loop_ _alias.definition_id '_cell_reciprocal_length.b' '_cell_reciprocal_length_b' '_cell.reciprocal_length_b' _definition.update 2012-11-22 _description.text ; Reciprocal of the _cell_length.b. ; _name.category_id cell_reciprocal_length _name.object_id b _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code reciprocal_angstroms loop_ _method.purpose _method.expression Evaluation ; _cell_reciprocal_length.b = Norm ( _cell_reciprocal_vector.b ) ; save_ save_cell_reciprocal_length.b_su _definition.id '_cell_reciprocal_length.b_su' loop_ _alias.definition_id '_cell_reciprocal_length.b_su' '_cell_reciprocal_length_b_su' '_cell.reciprocal_length_b_esd' _definition.update 2012-11-22 _description.text ; Standard Uncertainty of the reciprocal of the _cell_length.b. ; _name.category_id cell_reciprocal_length _name.object_id b_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code reciprocal_angstroms save_ save_cell_reciprocal_length.c _definition.id '_cell_reciprocal_length.c' loop_ _alias.definition_id '_cell_reciprocal_length.c' '_cell_reciprocal_length_c' '_cell.reciprocal_length_c' _definition.update 2012-11-22 _description.text ; Reciprocal of the _cell_length.c. ; _name.category_id cell_reciprocal_length _name.object_id c _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code reciprocal_angstroms loop_ _method.purpose _method.expression Evaluation ; _cell_reciprocal_length.c = Norm ( _cell_reciprocal_vector.c ) ; save_ save_cell_reciprocal_length.c_su _definition.id '_cell_reciprocal_length.c_su' loop_ _alias.definition_id '_cell_reciprocal_length.c_su' '_cell_reciprocal_length_c_su' '_cell.reciprocal_length_c_esd' _definition.update 2012-11-22 _description.text ; Standard Uncertainty of the reciprocal of the _cell_length.c. ; _name.category_id cell_reciprocal_length _name.object_id c_su _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code reciprocal_angstroms save_ save_ #--------- close of CELL_RECIPROCAL_LENGTH category #---------------------------------------------------------------------------- save_CELL_RECIPROCAL_VECTOR _definition.id CELL_RECIPROCAL_VECTOR _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to describe the unit cell vectors in reciprocal space. ; _name.category_id CELL_RECIPROCAL _name.object_id CELL_RECIPROCAL_VECTOR save_cell_reciprocal_vector.a _definition.id '_cell_reciprocal_vector.a' loop_ _alias.definition_id '_cell_reciprocal_vector.a' _definition.update 2012-11-22 _description.text ; Reciprocal of the _cell_vector.a. ; _name.category_id cell_reciprocal_vector _name.object_id a _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With c as cell_vector _cell_reciprocal_vector.a = c.b ^ c.c / _cell.volume ; save_ save_cell_reciprocal_vector.b _definition.id '_cell_reciprocal_vector.b' loop_ _alias.definition_id '_cell_reciprocal_vector.b' _definition.update 2012-11-22 _description.text ; Reciprocal of the _cell_vector.b. ; _name.category_id cell_reciprocal_vector _name.object_id b _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With c as cell_vector _cell_reciprocal_vector.b = c.c ^ c.a / _cell.volume ; save_ save_cell_reciprocal_vector.c _definition.id '_cell_reciprocal_vector.c' loop_ _alias.definition_id '_cell_reciprocal_vector.c' _definition.update 2012-11-22 _description.text ; Reciprocal of the _cell_vector.c. ; _name.category_id cell_reciprocal_vector _name.object_id c _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With c as cell_vector _cell_reciprocal_vector.c = c.a ^ c.b / _cell.volume ; save_ save_ #--------- close of CELL_RECIPROCAL_VECTOR category save_ #--------- close of CELL_RECIPROCAL category save_ #--------- close of CELL category #============================================================================ save_CHEMICAL _definition.id CHEMICAL _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items which describe the composition and chemical properties of the compound under study. The formula data items must be consistent with the density, unit-cell and Z values. ; _name.category_id EXPTL _name.object_id CHEMICAL save_chemical.absolute_configuration _definition.id '_chemical.absolute_configuration' loop_ _alias.definition_id '_chemical.absolute_configuration' '_chemical_absolute_configuration' _definition.update 2012-11-22 _description.text ; Necessary conditions for this assignment are given by Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. (http://www.iucr.org/paper?sh0129) Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. (http://www.iucr.org/paper?ks0021) ; _name.category_id chemical _name.object_id absolute_configuration _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail rm ; 'reference molecule' Absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration. ; ad ; 'anomalous dispersion' Absolute configuration established by a-d effects in diffraction measurements on the crystal. ; rmad ; 'rm + ad' Absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration and confirmed by a-d effects in diffraction measurements on the crystal. ; syn ; 'synthetic' Absolute configuration has not been established by anomalous-dispersion effects in diffraction measurements on the crystal. The enantiomer has been assigned by reference to an unchanging chiral centre in the synthetic procedure. ; unk ; 'unknown' No firm chemical or a-d evidence for an assignment is available. An arbitrary choice of enantiomer has been made. ; '.' 'inapplicable' _enumeration.default '.' save_ save_chemical.compound_source _definition.id '_chemical.compound_source' loop_ _alias.definition_id '_chemical.compound_source' '_chemical_compound_source' _definition.update 2012-11-22 _description.text ; Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product. ; _name.category_id chemical _name.object_id compound_source _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_chemical.enantioexcess_bulk _definition.id '_chemical.enantioexcess_bulk' loop_ _alias.definition_id '_chemical.enantioexcess_bulk' '_chemical_enantioexcess_bulk' _definition.update 2013-01-18 _description.text ; The enantioexcess of the bulk material from which the crystals were grown. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the compound is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). The composition of the crystal and bulk must be the same. Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. Pure Appl. Chem., 68, 2193-2222. http://www.chem.qmul.ac.uk/iupac/stereo/index.html ; _name.category_id chemical _name.object_id enantioexcess_bulk _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_chemical.enantioexcess_bulk_technique _definition.id '_chemical.enantioexcess_bulk_technique' loop_ _alias.definition_id '_chemical.enantioexcess_bulk_technique' '_chemical_enantioexcess_bulk_technique' _definition.update 2013-01-18 _description.text ; Technique used to determine the enantioexcess of the bulk compound. ; _name.category_id chemical _name.object_id enantioexcess_bulk_technique _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail OA ; Enantioexcess determined by measurement of the specific rotation of the optical activity of the bulk compound in solution. ; CD ; Enantioexcess determined by measurement of the visible/near UV circular dichroism spectrum of the bulk compound in solution. ; EC ; Enantioexcess determined by enantioselective chromatography of the bulk compound in solution. ; other ; Enantioexcess determined by a technique not in this list. ; _enumeration.default OA save_ save_chemical.enantioexcess_crystal _definition.id '_chemical.enantioexcess_crystal' loop_ _alias.definition_id '_chemical.enantioexcess_crystal' '_chemical_enantioexcess_crystal' _definition.update 2013-01-18 _description.text ; The enantioexcess of the crystal used for the diffraction study. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the crystal is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. Pure Appl. Chem., 68, 2193-2222. http://www.chem.qmul.ac.uk/iupac/stereo/index.html ; _name.category_id chemical _name.object_id enantioexcess_crystal _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_chemical.enantioexcess_crystal_technique _definition.id '_chemical.enantioexcess_crystal_technique' loop_ _alias.definition_id '_chemical.enantioexcess_crystal_technique' '_chemical_enantioexcess_crystal_technique' _definition.update 2013-01-18 _description.text ; Technique used to determine the enantioexcess of the crystal. ; _name.category_id chemical _name.object_id enantioexcess_crystal_technique _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail CD ; Enantioexcess determined by measurement of the visible/near UV circular dichroism spectrum of the crystal taken into solution. ; EC ; Enantioexcess determined by enantioselective chromatography of the crystal taken into solution. ; other ; Enantioexcess determined by a technique not in this list. ; _enumeration.default CD save_ save_chemical.identifier_inchi _definition.id '_chemical.identifier_inchi' loop_ _alias.definition_id '_chemical.identifier_inchi' '_chemical_identifier_inchi' _definition.update 2013-01-18 _description.text ; The IUPAC International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web. Ref: McNaught, A. (2006). Chem. Int. (IUPAC), 28 (6), 12-14. http://www.iupac.org/inchi/ ; _name.category_id chemical _name.object_id identifier_inchi _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case _description_example.detail InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H' naphthalene save_ save_chemical.identifier_inchi_key _definition.id '_chemical.identifier_inchi_key' loop_ _alias.definition_id '_chemical.identifier_inchi_key' '_chemical_identifier_inchi_key' _definition.update 2013-01-18 _description.text ; The InChIKey is a compact hashed version of the full InChI (IUPAC International Chemical Identifier), designed to allow for easy web searches of chemical compounds. See http://www.iupac.org/inchi/ ; _name.category_id chemical _name.object_id identifier_inchi_key _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case _description_example.detail 'InChIKey=OROGSEYTTFOCAN-DNJOTXNNBG' codeine save_ save_chemical.identifier_inchi_version _definition.id '_chemical.identifier_inchi_version' loop_ _alias.definition_id '_chemical.identifier_inchi_version' '_chemical_identifier_inchi_version' _definition.update 2013-01-18 _description.text ; Version number of the InChI standard to which the associated chemical identifier string applies. ; _name.category_id chemical _name.object_id identifier_inchi_version _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case 1.03 save_ save_chemical.melting_point _definition.id '_chemical.melting_point' loop_ _alias.definition_id '_chemical.melting_point' '_chemical_melting_point' _definition.update 2012-11-22 _description.text ; The temperature at which a crystalline solid changes to a liquid. ; _name.category_id chemical _name.object_id melting_point _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.melting_point_gt _definition.id '_chemical.melting_point_gt' loop_ _alias.definition_id '_chemical.melting_point_gt' '_chemical_melting_point_gt' _definition.update 2012-12-11 _description.text ; A temperature above which the melting point lies. _chemical.melting_point should be used in preference where possible. ; _name.category_id chemical _name.object_id melting_point_gt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.melting_point_lt _definition.id '_chemical.melting_point_lt' loop_ _alias.definition_id '_chemical.melting_point_lt' '_chemical_melting_point_lt' _definition.update 2012-12-11 _description.text ; A temperature below which the melting point lies. _chemical.melting_point should be used in preference where possible. ; _name.category_id chemical _name.object_id melting_point_lt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.name_common _definition.id '_chemical.name_common' loop_ _alias.definition_id '_chemical.name_common' '_chemical_name_common' _definition.update 2012-11-22 _description.text ; Trivial name by which the compound is commonly known. ; _name.category_id chemical _name.object_id name_common _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save_chemical.name_mineral _definition.id '_chemical.name_mineral' loop_ _alias.definition_id '_chemical.name_mineral' '_chemical_name_mineral' _definition.update 2012-11-22 _description.text ; Mineral name accepted by the International Mineralogical Association. Use only for natural minerals. ; _name.category_id chemical _name.object_id name_mineral _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save_chemical.name_structure_type _definition.id '_chemical.name_structure_type' loop_ _alias.definition_id '_chemical.name_structure_type' '_chemical_name_structure_type' _definition.update 2012-11-22 _description.text ; Commonly used structure-type name. Usually only applied to minerals or inorganic compounds. ; _name.category_id chemical _name.object_id name_structure_type _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save_chemical.name_systematic _definition.id '_chemical.name_systematic' loop_ _alias.definition_id '_chemical.name_systematic' '_chemical_name_systematic' _definition.update 2012-11-22 _description.text ; IUPAC or Chemical Abstracts full name of compound. ; _name.category_id chemical _name.object_id name_systematic _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text save_ save_chemical.optical_rotation _definition.id '_chemical.optical_rotation' loop_ _alias.definition_id '_chemical.optical_rotation' '_chemical_optical_rotation' _definition.update 2012-11-22 _description.text ; The optical rotation in solution of the compound is specified in the following format: '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' where: TEMP is the temperature of the measurement in degrees Celsius, WAVE is an indication of the wavelength of the light used for the measurement, CONC is the concentration of the solution given as the mass of the substance in g in 100 ml of solution, SORT is the signed value (preceded by a + or a - sign) of 100.\a/(l.c), where \a is the signed optical rotation in degrees measured in a cell of length l in dm and c is the value of CONC in g, and SOLV is the chemical formula of the solvent. ; _name.category_id chemical _name.object_id optical_rotation _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case '[\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)' save_ save_chemical.properties_biological _definition.id '_chemical.properties_biological' loop_ _alias.definition_id '_chemical.properties_biological' '_chemical_properties_biological' _definition.update 2012-12-11 _description.text ; A description of the biological properties of the material. ; _name.category_id chemical _name.object_id properties_biological _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case ; diverse biological activities including use as a laxative and strong antibacterial activity against S. aureus and weak activity against cyclooxygenase-1 (COX-1) ; ; antibiotic activity against Bacillus subtilis (ATCC 6051) but no significant activity against Candida albicans (ATCC 14053), Aspergillus flavus (NRRL 6541) & Fusarium verticillioides (NRRL 25457) ; ; weakly potent lipoxygenase nonredox inhibitor ; ; no influenza A virus sialidase inhibitory & plaque reduction activities ; ; low toxicity against Drosophila melanogaster ; save_ save_chemical.properties_physical _definition.id '_chemical.properties_physical' loop_ _alias.definition_id '_chemical.properties_physical' '_chemical_properties_physical' _definition.update 2012-12-11 _description.text ; A description of the physical properties of the material. ; _name.category_id chemical _name.object_id properties_physical _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case air-sensitive moisture-sensitive hygroscopic deliquescent oxygen-sensitive photo-sensitive pyrophoric semiconductor 'ferromagnetic at low temperature' 'paramagnetic and thermochromic' save_ save_chemical.temperature_decomposition _definition.id '_chemical.temperature_decomposition' loop_ _alias.definition_id '_chemical.temperature_decomposition' '_chemical_temperature_decomposition' _definition.update 2012-12-11 _description.text ; The temperature at which a crystalline solid decomposes. ; _name.category_id chemical _name.object_id temperature_decomposition _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.temperature_decomposition_su _definition.id '_chemical.temperature_decomposition_su' loop_ _alias.definition_id '_chemical.temperature_decomposition_su' '_chemical_temperature_decomposition_su' '_chemical.temperature_decomposition_esd' _definition.update 2012-12-11 _description.text ; Standard Uncertainty of the temperature at which a crystalline solid decomposes. ; _name.category_id chemical _name.object_id temperature_decomposition_su _type.purpose SU _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.temperature_decomposition_gt _definition.id '_chemical.temperature_decomposition_gt' loop_ _alias.definition_id '_chemical.temperature_decomposition_gt' '_chemical_temperature_decomposition_gt' _definition.update 2014-07-22 _description.text ; The temperature above which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference. ; _name.category_id chemical _name.object_id temperature_decomposition_gt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.temperature_decomposition_lt _definition.id '_chemical.temperature_decomposition_lt' loop_ _alias.definition_id '_chemical.temperature_decomposition_lt' '_chemical_temperature_decomposition_lt' _definition.update 2012-12-11 _description.text ; The temperature below which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference. ; _name.category_id chemical _name.object_id temperature_decomposition_lt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.temperature_sublimation _definition.id '_chemical.temperature_sublimation' loop_ _alias.definition_id '_chemical.temperature_sublimation' '_chemical_temperature_sublimation' _definition.update 2012-12-11 _description.text ; The temperature at which a crystalline solid sublimates. ; _name.category_id chemical _name.object_id temperature_sublimation _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.temperature_sublimation_su _definition.id '_chemical.temperature_sublimation_su' loop_ _alias.definition_id '_chemical.temperature_sublimation_su' '_chemical_temperature_sublimation_su' '_chemical.temperature_sublimation_esd' _definition.update 2012-12-11 _description.text ; Standard Uncertainty of the temperature at which a crystalline solid sublimates. ; _name.category_id chemical _name.object_id temperature_sublimation_su _type.purpose SU _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.temperature_sublimation_gt _definition.id '_chemical.temperature_sublimation_gt' loop_ _alias.definition_id '_chemical.temperature_sublimation_gt' '_chemical_temperature_sublimation_gt' _definition.update 2012-12-11 _description.text ; The temperature above which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference. ; _name.category_id chemical _name.object_id temperature_sublimation_gt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_chemical.temperature_sublimation_lt _definition.id '_chemical.temperature_sublimation_lt' loop_ _alias.definition_id '_chemical.temperature_sublimation_lt' '_chemical_temperature_sublimation_lt' _definition.update 2012-12-11 _description.text ; The temperature below which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference. ; _name.category_id chemical _name.object_id temperature_sublimation_lt _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ #============================================================================ save_CHEMICAL_CONN_ATOM _definition.id CHEMICAL_CONN_ATOM _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which describe the 2D chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. In particular, the chemical_conn_atom data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide they must also contain symmetry-generated atoms, so as to describe a complete chemical entity. ; _name.category_id CHEMICAL _name.object_id CHEMICAL_CONN_ATOM _category.key_id '_chemical_conn_atom.key' _category.key_list ['_chemical_conn_atom.number'] save_chemical_conn_atom.key _definition.id '_chemical_conn_atom.key' loop_ _alias.definition_id '_chemical_conn_atom.key' _definition.update 2012-11-22 _description.text ; Value is a unique key to a set of CHEMICAL_CONN_ATOM items in a looped list. ; _name.category_id chemical_conn_atom _name.object_id key _type.purpose Key _type.source Related _type.container Single _type.contents Implied loop_ _method.purpose _method.expression Definition ; _type.contents = Type_Contents(chemical_conn_atom.number)) ; Evaluation ; _chemical_conn_atom.key = _chemical_conn_atom.number ; save_ save_chemical_conn_atom.charge _definition.id '_chemical_conn_atom.charge' loop_ _alias.definition_id '_chemical_conn_atom.charge' '_chemical_conn_atom_charge' _definition.update 2012-11-22 _description.text ; The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. ; _name.category_id chemical_conn_atom _name.object_id charge _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range -6:6 _enumeration.default 0 save_ save_chemical_conn_atom.display_x _definition.id '_chemical_conn_atom.display_x' loop_ _alias.definition_id '_chemical_conn_atom.display_x' '_chemical_conn_atom_display_x' _definition.update 2012-11-22 _description.text ; Cartesian coordinate (x) of the atom site in a chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal. ; _name.category_id chemical_conn_atom _name.object_id display_x _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_chemical_conn_atom.display_y _definition.id '_chemical_conn_atom.display_y' loop_ _alias.definition_id '_chemical_conn_atom.display_y' '_chemical_conn_atom_display_y' _definition.update 2012-11-22 _description.text ; Cartesian coordinate (y) of the atom site in a chemical diagram. The coordinate origin is at the lower left corner, the y axis is vertical. ; _name.category_id chemical_conn_atom _name.object_id display_y _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_chemical_conn_atom.NCA _definition.id '_chemical_conn_atom.NCA' loop_ _alias.definition_id '_chemical_conn_atom.NCA' '_chemical_conn_atom_NCA' _definition.update 2012-11-22 _description.text ; Total number of connected atoms excluding terminal hydrogen atoms. ; _name.category_id chemical_conn_atom _name.object_id NCA _type.purpose Number _type.source Derived _type.container Single _type.contents Count _enumeration.range 0: save_ save_chemical_conn_atom.NH _definition.id '_chemical_conn_atom.NH' loop_ _alias.definition_id '_chemical_conn_atom.NH' '_chemical_conn_atom_NH' _definition.update 2012-11-22 _description.text ; Total number of hydrogen atoms attached to this atom, regardless of whether they are included in the refinement or the atom_site list. This number will be the same as _atom_site.attached_hydrogens only if none of the hydrogen atoms appear in the atom_site list. ; _name.category_id chemical_conn_atom _name.object_id NH _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: save_ save_chemical_conn_atom.number _definition.id '_chemical_conn_atom.number' loop_ _alias.definition_id '_chemical_conn_atom.number' '_chemical_conn_atom_number' _definition.update 2012-11-22 _description.text ; The chemical sequence number to be associated with this atom. ; _name.category_id chemical_conn_atom _name.object_id number _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _enumeration.range 1: save_ save_chemical_conn_atom.type_symbol _definition.id '_chemical_conn_atom.type_symbol' loop_ _alias.definition_id '_chemical_conn_atom.type_symbol' '_chemical_conn_atom_type_symbol' _definition.update 2012-11-22 _description.text ; A code identifying the atom type. ; _name.category_id chemical_conn_atom _name.object_id type_symbol _name.linked_item_id '_atom_type.symbol' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_ #------ close the CHEMICAL_CONN_ATOM category #---------------------------------------------------------------------------- save_CHEMICAL_CONN_BOND _definition.id CHEMICAL_CONN_BOND _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items which specify the connections between the atoms sites in the chemical_conn_atom list and the nature of the chemical bond between these atoms. These are details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. ; _name.category_id CHEMICAL _name.object_id CHEMICAL_CONN_BOND _category.key_id '_chemical_conn_bond.key' _category.key_list ['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2'] save_chemical_conn_bond.key _definition.id '_chemical_conn_bond.key' loop_ _alias.definition_id '_chemical_conn_bond.key' _definition.update 2012-11-22 _description.text ; Value is a unique key to a set of CHEMICAL_CONN_BOND items in a looped list. ; _name.category_id chemical_conn_bond _name.object_id key _type.purpose Key _type.source Related _type.container Single _type.contents Implied loop_ _method.purpose _method.expression Definition ; _type.contents = Type_Contents(chemical_conn_bond.id) ; Evaluation ; _chemical_conn_bond.key = _chemical_conn_bond.id ; save_ save_chemical_conn_bond.atom_1 _definition.id '_chemical_conn_bond.atom_1' loop_ _alias.definition_id '_chemical_conn_bond.atom_1' '_chemical_conn_bond_atom_1' '_chem_comp_bond.atom_id_1' _definition.update 2012-11-22 _description.text ; Index id of first atom in a bond connecting two atom sites. ; _name.category_id chemical_conn_bond _name.object_id atom_1 _name.linked_item_id '_chemical_conn_atom.number' _type.purpose Link _type.source Related _type.container Single _type.contents Index _enumeration.range 1: save_ save_chemical_conn_bond.atom_2 _definition.id '_chemical_conn_bond.atom_2' loop_ _alias.definition_id '_chemical_conn_bond.atom_2' '_chemical_conn_bond_atom_2' '_chem_comp_bond.atom_id_2' _definition.update 2012-11-22 _description.text ; Index id of second atom in a bond connecting two atom sites. ; _name.category_id chemical_conn_bond _name.linked_item_id '_chemical_conn_atom.number' _name.object_id atom_2 _type.purpose Link _type.source Related _type.container Single _type.contents Index _enumeration.range 1: save_ save_chemical_conn_bond.id _definition.id '_chemical_conn_bond.id' loop_ _alias.definition_id '_chemical_conn_bond.id' _definition.update 2012-11-22 _description.text ; Bond identifier composed of a list of two sequence indices specified as _chemical_conn_atom.number values. ; _name.category_id chemical_conn_bond _name.object_id id _type.purpose Number _type.source Derived _type.container List _type.contents Index _type.dimension [2] loop_ _method.purpose _method.expression Evaluation ; With c as chemical_conn_bond _chemical_conn_bond.id = [ c.atom_1, c.atom_2 ] ; save_ save_chemical_conn_bond.type _definition.id '_chemical_conn_bond.type' loop_ _alias.definition_id '_chemical_conn_bond.type' '_chemical_conn_bond_type' '_chem_comp_bond.value_order' _definition.update 2012-11-22 _description.text ; Code for the chemical bond type. ; _name.category_id chemical_conn_bond _name.object_id type _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail sing 'single bond' doub 'double bond' trip 'triple bond' quad 'quadruple bond' arom 'aromatic bond' poly 'polymeric bond' delo 'delocalized double bond' pi 'pi bond' _enumeration.default sing save_ save_chemical_conn_bond.distance _definition.id '_chemical_conn_bond.distance' loop_ _alias.definition_id '_chemical_conn_bond.distance' '_chem_comp_bond.value_dist' _definition.update 2014-06-12 _description.text ; The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance. ; _name.category_id chemical_conn_bond _name.object_id distance _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.5: _enumeration.default 0.0 _units.code angstroms save_ save_chemical_conn_bond.distance_su _definition.id '_chemical_conn_bond.distance_su' loop_ _alias.definition_id '_chemical_conn_bond.distance_su' '_chem_comp_bond.value_dist_esd' _definition.update 2014-06-12 _description.text ; The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance. ; _name.category_id chemical_conn_bond _name.object_id distance_su _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.5: _enumeration.default 0.0 _units.code angstroms save_ save_ #------ close the CHEMICAL_CONN_BOND category #---------------------------------------------------------------------------- save_CHEMICAL_FORMULA _definition.id CHEMICAL_FORMULA _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items which specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values. The following rules apply to the construction of the data items _chemical_formula.analytical, *.structural and *.sum. For the data item *.moiety the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety but different requirements apply to the way that moieties are connected (see _chemical_formula.moiety). 1. Only recognized element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each cluster of (element symbol + count). 4. Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parentheses. That is, all element and group multipliers are assumed to be printed as subscripted numbers. [An exception to this rule exists for *.moiety formulae where pre- and post-multipliers are permitted for molecular units]. 5. Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula.structural, the order of the elements within any group or moiety depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula.moiety and _chemical_formula.sum. _chemical_formula.iupac '[Mo (C O)4 (C18 H33 P)2]' _chemical_formula.moiety 'C40 H66 Mo O4 P2' _chemical_formula.structural '((C O)4 (P (C6 H11)3)2)Mo' _chemical_formula.sum 'C40 H66 Mo O4 P2' _chemical_formula.weight 768.81 ; _name.category_id CHEMICAL _name.object_id CHEMICAL_FORMULA save_chemical_formula.analytical _definition.id '_chemical_formula.analytical' loop_ _alias.definition_id '_chemical_formula.analytical' '_chemical_formula_analytical' _definition.update 2012-11-22 _description.text ; Formula determined by standard chemical analysis including trace elements. Parentheses are used only for standard uncertainties (su's). ; _name.category_id chemical_formula _name.object_id analytical _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case 'Fe2.45(2) Ni1.60(3) S4' save_ save_chemical_formula.iupac _definition.id '_chemical_formula.iupac' loop_ _alias.definition_id '_chemical_formula.iupac' '_chemical_formula_iupac' _definition.update 2012-11-22 _description.text ; Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other chemical_formula entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other chemical_formula data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications. ; _name.category_id chemical_formula _name.object_id iupac _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case '[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H' save_ save_chemical_formula.moiety _definition.id '_chemical_formula.moiety' loop_ _alias.definition_id '_chemical_formula.moiety' '_chemical_formula_moiety' _definition.update 2012-11-22 _description.text ; Formula with each discrete bonded residue or ion shown as a separate moiety. See above CHEMICAL_FORMULA for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: 1. Moieties are separated by commas ','. 2. The order of elements within a moiety follows general rule 5 in CHEMICAL_FORMULA. 3. Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. 4. Charges should be placed at the end of the moiety. The Singlege '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties. ; _name.category_id chemical_formula _name.object_id moiety _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case 'C7 H4 Cl Hg N O3 S' 'C12 H17 N4 O S 1+, C6 H2 N3 O7 1-' 'C12 H16 N2 O6, 5(H2 O1)' "(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)" save_ save_chemical_formula.structural _definition.id '_chemical_formula.structural' loop_ _alias.definition_id '_chemical_formula.structural' '_chemical_formula_structural' _definition.update 2012-11-22 _description.text ; This formula should correspond to the structure as reported, i.e. trace elements not included in atom type and atom site lists should not be included. See category description for the rules for writing chemical formulae for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. This formula should correspond to the structure as actually reported, i.e. trace elements not included in atom-type and atom-site lists should not be included (see also _chemical_formula.analytical). ; _name.category_id chemical_formula _name.object_id structural _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case '(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2' 'Ca ((Cl O3)2 O)2 (H2 O)6' save_ save_chemical_formula.sum _definition.id '_chemical_formula.sum' loop_ _alias.definition_id '_chemical_formula.sum' '_chemical_formula_sum' _definition.update 2012-11-22 _description.text ; Chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in rule 5 of the CATEGORY description. Parentheses normally not used. ; _name.category_id chemical_formula _name.object_id sum _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case 'C18 H19 N7 O8 S' save_ save_chemical_formula.weight _definition.id '_chemical_formula.weight' loop_ _alias.definition_id '_chemical_formula.weight' '_chemical_formula_weight' _definition.update 2012-11-22 _description.text ; Mass corresponding to the formulae _chemical_formula.structural, *_iupac, *_moiety or *_sum and, together with the Z value and cell parameters yield the density given as _exptl_crystal.density_diffrn. ; _name.category_id chemical_formula _name.object_id weight _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 1.0: _units.code dalton save_ save_chemical_formula.weight_meas _definition.id '_chemical_formula.weight_meas' loop_ _alias.definition_id '_chemical_formula.weight_meas' '_chemical_formula_weight_meas' _definition.update 2012-11-22 _description.text ; Formula mass measured by a non-diffraction experiment. ; _name.category_id chemical_formula _name.object_id weight_meas _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _enumeration.range 1.0: _units.code dalton save_ save_ #------ close the CHEMICAL_FORMULA category save_ #------ close the CHEMICAL category #============================================================================ save_SPACE_GROUPS _definition.id SPACE_GROUPS _definition.scope Category _definition.class Ref-loop _definition.update 2013-09-08 _description.text ; Contains all the data items that refer to the space group as a whole, such as its name, crystal system etc. It may be looped, for example, in a list of space groups and their properties. Only a subset of the SPACE_GROUP category items appear in the core dictionary. The remainder are found in the cif_sym dictionary. Space group types are identified by their International Tables for Crystallography Vol. A number. Specific settings of the space groups can be identified either by their Hall symbol or by specifying their symmetry operations. The commonly-used Hermann-Mauguin symbol determines the space group type uniquely but several different Hermann-Mauguin symbols may refer to the same space group type. It contains information on the choice of the basis, but not on the choice of origin. Different formats for the Hermann-Mauguin symbol are found in the cif_sym dictionary. ; _name.category_id EXPTL _name.object_id SPACE_GROUPS _category.key_id '_space_groups.key' _category.key_list ['_space_groups.key'] loop_ _description_example.case ; In an instance document this category is typically invoked as loop_ _exptl_crystals.key ${"frame":"space_group_1"}$ ${"frame":"space_group_2"}$ ; save_space_groups.key _definition.id '_space_groups.key' loop_ _alias.definition_id '_space_groups.key' _definition.update 2012-11-22 _description.text ; Unique key code to a set of SPACE_GROUP items in a looped list. ; _name.category_id space_groups _name.object_id key _type.purpose Key _type.source Related _type.container Ref-table _type.contents Code loop_ _description_example.case ' ${"frame":"sg_set_1}$ ' save_ #---------------------------------------------------------------------------- save_SPACE_GROUP _definition.id SPACE_GROUP _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to specify space group information about the crystal used in the diffraction measurements. ; _name.category_id SPACE_GROUPS _name.object_id SPACE_GROUP save_space_group.id _definition.id '_space_group.id' loop_ _alias.definition_id '_space_group.id' '_space_group_id' _definition.update 2012-11-22 _description.text ; Code identifying a space group if multiple symmetries. See _exptl_crystals.key. ; _name.category_id space_group _name.object_id id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_space_group.crystal_system _definition.id '_space_group.crystal_system' loop_ _alias.definition_id '_space_group.crystal_system' _definition.update 2014-06-12 _description.text ; The name of the system of geometric crystal classes of space groups (crystal system) to which the space group belongs. Note that rhombohedral space groups belong to the trigonal system. ; _name.category_id space_group _name.object_id crystal_system _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state triclinic monoclinic orthorhombic tetragonal trigonal hexagonal cubic _enumeration.default triclinic save_ save_space_group.IT_number _definition.id '_space_group.IT_number' loop_ _alias.definition_id '_space_group.IT_number' '_space_group_IT_number' _definition.update 2012-11-22 _description.text ; The number as assigned in International Tables for Crystallography Vol A, specifying the proper affine class (i.e. the orientation preserving affine class) of space groups (crystallographic space group type) to which the space group belongs. This number defines the space group type but not the coordinate system expressed. ; _name.category_id space_group _name.object_id IT_number _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 1: save_ save_space_group.name_Hall _definition.id '_space_group.name_Hall' loop_ _alias.definition_id '_space_group.name_Hall' '_space_group_name_Hall' _definition.update 2012-11-22 _description.text ; Space group symbol defined by Hall. Each component of the space group name is separated by a space or an underscore. The use of space is strongly recommended because it specifies the coordinate system. The underscore in the name is only retained because it was used in earlier archived files. It should not be used in new CIFs. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525 [See also International Tables for Crystallography, Vol.B (1993) 1.4 Appendix B] ; _name.category_id space_group _name.object_id name_Hall _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'P 2ac 2n' '-R 3 2"' 'P 61 2 2 (0 0 -1)' save_ save_space_group.name_H_M_alt _definition.id '_space_group.name_H_M_alt' loop_ _alias.definition_id '_space_group.name_H_M_alt' '_space_group_name_H-M_alt' '_space_group.name_H-M_alt' _definition.update 2013-03-09 _description.text ; _space_group.name_H_M_alt allows for any Hermann-Mauguin symbol to be given. The way in which this item is used is determined by the user and in general is not intended to be interpreted by computer. It may, for example, be used to give one of the extended Hermann-Mauguin symbols given in Table 4.3.1 of International Tables for Crystallography Vol. A (1995) or a Hermann-Mauguin symbol for a conventional or unconventional setting. Each component of the space group name is separated by a space or underscore. The use of space is strongly recommended. The underscore is only retained because it was used in earlier archived files. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space group type uniquely but a given space group type may be described by more than one Hermann-Mauguin symbol. The space group type is best described using _space_group_IT_number. The Hermann-Mauguin symbol may contain information on the choice of basis though not on the choice of origin. To define the setting uniquely use _space_group.name_Hall or list the symmetry operations. ; _name.category_id space_group _name.object_id name_H_M_alt _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case _description_example.detail 'P 1 21/m 1' 'space group No. 10' 'P 2/n 2/n 2/n (origin at -1)' 'space group No. 48 origin 2' 'R -3 2/m' 'space group No. 166 rhomb' ; loop_ _space_group.id _space_group.name_H_M_alt '1' 'C m c m' '2' 'C 2/c 2/m 21/m' '3' 'A m a m' ; 'three examples for space group No. 63' save_ #------------------------------------------------------------------------- save_SPACE_GROUP_SYMOP _definition.id SPACE_GROUP_SYMOP _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to describe symmetry equivalent sites in the crystal unit cell. ; _name.category_id SPACE_GROUP _name.object_id SPACE_GROUP_SYMOP _category.key_id '_space_group_symop.key' _category.key_list ['_space_group_symop.id'] save_space_group_symop.key _definition.id '_space_group_symop.key' loop_ _alias.definition_id '_space_group_symop.key' _definition.update 2012-11-22 _description.text ; Value is a unique key to a set of space_group_symop items in a looped list. ; _name.category_id space_group_symop _name.object_id key _type.purpose Key _type.source Related _type.container Single _type.contents Implied loop_ _method.purpose _method.expression Definition ; _type.contents = Type_Contents(_space_group_symop.id) ; Evaluation ; _symmetry_equiv.key = _space_group_symop.id ; save_ save_space_group_symop.id _definition.id '_space_group_symop.id' loop_ _alias.definition_id '_space_group_symop.id' '_space_group_symop_id' '_space_group_symop.sg_id' '_space_group_symop_sg_id' _definition.update 2012-11-22 _description.text ; A sequential number that identifies each symmetry operation. The identity operation (i.e. _space_group_symop.operation_xyz set to 'x,y,z') should be set to 1. ; _name.category_id space_group_symop _name.object_id id _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _enumeration.range 1: save_ save_space_group_symop.operation_xyz _definition.id '_space_group_symop.operation_xyz' loop_ _alias.definition_id '_space_group_symop.operation_xyz' '_space_group_symop_operation_xyz' _definition.update 2012-11-22 _description.text ; A parsable string giving one of the symmetry operations of the space group in algebraic form. If W is a matrix representation of the rotational part of the symmetry operation defined by the positions and signs of x, y and z, and w is a column of translations defined by fractions, an equivalent position X' is generated from a given position X by the equation X' = WX + w (Note: X is used to represent bold_italics_x in International Tables for Crystallography Vol. A, Part 5) When a list of symmetry operations is given, it must contain a complete set of coordinate representatives which generates all the operations of the space group by the addition of all primitive translations of the space group. Such representatives are to be found as the coordinates of the general-equivalent position in International Tables for Crystallography Vol. A (2002), to which it is necessary to add any centring translations shown above the general-equivalent position. That is to say, it is necessary to list explicitly all the symmetry operations required to generate all the atoms in the unit cell defined by the setting used. ; _name.category_id space_group_symop _name.object_id operation_xyz _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case _description_example.detail 'x,1/2-y,1/2+z' "glide reflection through the plane (x,1/4,z) with glide vector (1/2)c" save_ save_ #------- close the SPACE_GROUP_SYMOP category save_ #------- close the SPACE_GROUP category save_ #------- close the SPACE_GROUPS category #======================================================================= save_SYMMETRY _definition.id SYMMETRY _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items used to describe symmetry information used in crystallographic structure studies. ; _name.category_id EXPTL _name.object_id SYMMETRY save_symmetry.cell_setting _definition.id '_symmetry.cell_setting' loop_ _alias.definition_id '_symmetry.cell_setting' '_symmetry_cell_setting' '_space_group_crystal_system' _definition.update 2013-04-11 _description.text ; Code for cell settings for this space-group symmetry. ; _name.category_id symmetry _name.object_id cell_setting _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state triclinic monoclinic orthorhombic tetragonal rhombohedral trigonal hexagonal cubic _enumeration.default triclinic loop_ _method.purpose _method.expression Validation ; setting = _symmetry.cell_setting a = _cell_length.a b = _cell_length.b c = _cell_length.c d = 0.01 alp = _cell_angle.alpha bet = _cell_angle.beta gam = _cell_angle.gamma warn_len = 'Possible mismatch between cell lengths and cell setting' warn_ang = 'Possible mismatch between cell angles and cell setting' If(setting == 'triclinic') { If( Abs(a-b)d && Abs(bet-90)>d ) || ( Abs(alp-90)>d && Abs(gam-90)>d ) || ( Abs(bet-90)>d && Abs(gam-90)>d ) ) Throw( warn_ang) } Else If(setting == 'orthorhombic') { If( Abs(a-b)d || Abs(bet-90)>d || Abs(gam-90)>d ) Throw( warn_ang) } Else If(setting == 'tetragonal') { If( Abs(a-b)d && Abs(a-c)>d ) Throw( warn_len) If( Abs(alp-90)>d || Abs(bet-90)>d || Abs(gam-90)>d ) Throw( warn_ang) } Else If(setting == 'trigonal' || setting == 'hexagonal') { If( Abs(a-b)d && Abs(a-c)>d ) Throw( warn_len) If( Abs(alp-90)d || Abs(alp-90)>d || Abs(bet-90)>d) Throw( warn_ang) } Else If(setting == 'rhombohedral') { If( Abs(a-b)>d || Abs(a-c)>d || Abs(b-c)>d ) Throw( warn_len) If( Abs(alp-90)d || Abs(alp-gam)>d || Abs(bet-gam)>d) Throw( warn_ang) } Else If(setting == 'cubic') { If( Abs(a-b)>d || Abs(a-c)>d || Abs(b-c)>d ) Throw( warn_len) If( Abs(alp-90)>d || Abs(bet-90)>d || Abs(gam-90)>d ) Throw( warn_ang) } ; save_ save_symmetry.Int_Tables_number _definition.id '_symmetry.Int_Tables_number' loop_ _alias.definition_id '_symmetry.Int_Tables_number' '_symmetry_Int_Tables_number' _definition.update 2012-11-22 _description.text ; Space-group number from International Tables for Cryst., Vol. A. ; _name.category_id symmetry _name.object_id Int_Tables_number _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _enumeration.range 1:230 save_ save_symmetry.multiplicity _definition.id '_symmetry.multiplicity' loop_ _alias.definition_id '_symmetry.multiplicity' _definition.update 2012-11-22 _description.text ; Number of unique symmetry elements in the space group. ; _name.category_id symmetry _name.object_id multiplicity _type.purpose Number _type.source Derived _type.container Single _type.contents Count _enumeration.range 1:192 loop_ _method.purpose _method.expression Evaluation ; n = 0 Loop s as symmetry_equiv n += 1 _symmetry.multiplicity = n ; save_ save_symmetry.space_group_name_Hall _definition.id '_symmetry.space_group_name_Hall' loop_ _alias.definition_id '_symmetry.space_group_name_Hall' '_symmetry_space_group_name_Hall' _definition.update 2012-11-22 _description.text ; Space-group symbol as described by Hall. This symbol gives the space-group setting explicitly. Leave spaces between the separate components of the symbol. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525. ; _name.category_id symmetry _name.object_id space_group_name_Hall _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'P 2ac 2n' '-R 3 2"' 'P 61 2 2 (0 0 -1)' save_ save_symmetry.space_group_name_H_M _definition.id '_symmetry.space_group_name_H_M' loop_ _alias.definition_id '_symmetry.space_group_name_H_M' '_symmetry_space_group_name_H-M' '_symmetry.space_group_name_H-M' _definition.update 2013-04-07 _description.text ; Hermann-Mauguin space-group symbol. Note that the H-M symbol does not necessarily contain complete information about the symmetry and the space-group origin. If used always supply the FULL symbol from International Tables for Crystallography, Vol. A (1987) and indicate the origin and the setting if it is not implicit. If there is any doubt that the equivalent positions can be uniquely deduced from this symbol specify the _symmetry_equiv.pos_as_xyz or *_Hall data items as well. Leave spaces between symbols referring to different axes. ; _name.category_id symmetry _name.object_id space_group_name_H_M _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'P 1 21/m 1' 'P 2/n 2/n 2/n (origin at -1)' 'R -3 2/m' save_ #----------------------------------------------------------------------------- save_SYMMETRY_EQUIV _definition.id SYMMETRY_EQUIV _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to describe symmetry equivalent sites in the crystal unit cell. ; _name.category_id SYMMETRY _name.object_id SYMMETRY_EQUIV _category.key_id '_symmetry_equiv.key' _category.key_list ['_symmetry_equiv.pos_site_id'] save_symmetry_equiv.key _definition.id '_symmetry_equiv.key' loop_ _alias.definition_id '_symmetry_equiv.key' _definition.update 2012-11-22 _description.text ; Value is a unique key to a set of SYMMETRY_EQUIV items in a looped list. ; _name.category_id symmetry_equiv _name.object_id key _type.purpose Key _type.source Related _type.container Single _type.contents Implied loop_ _method.purpose _method.expression Definition ; _type.contents = Type_Contents(symmetry_equiv.pos_site_id) ; Evaluation ; _symmetry_equiv.key = _symmetry_equiv.pos_site_id ; save_ save_symmetry_equiv.pos_as_xyz _definition.id '_symmetry_equiv.pos_as_xyz' loop_ _alias.definition_id '_symmetry_equiv.pos_as_xyz' '_symmetry_equiv_pos_as_xyz' _definition.update 2012-11-22 _description.text ; Symmetry equivalent position in the 'xyz' representation. Except for the space group P1, this data will be repeated in a loop. The format of the data item is as per International Tables for Crystallography, Vol. A. (1987). All equivalent positions should be entered, including those for lattice centring and a centre of symmetry, if present. ; _name.category_id symmetry_equiv _name.object_id pos_as_xyz _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case "-y+x,-y,1/3+z" save_ save_symmetry_equiv.pos_site_id _definition.id '_symmetry_equiv.pos_site_id' loop_ _alias.definition_id '_symmetry_equiv.pos_site_id' '_symmetry_equiv_pos_site_id' '_symmetry_equiv.id' _definition.update 2012-12-30 _description.text ; Index identifying each entry in the _symmetry_equiv.pos_as_xyz list. It is normally the sequence number of the entry in that list, and should be identified with the code 'n' in the geometry symmetry codes of the form 'n_klm'. ; _name.category_id symmetry_equiv _name.object_id pos_site_id _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _enumeration.range 1: loop_ _method.purpose _method.expression Evaluation ; _symmetry_equiv.pos_site_id = Current_Row(_symmetry_equiv) + 1 ; save_ save_symmetry_equiv.R _definition.id '_symmetry_equiv.R' loop_ _alias.definition_id '_symmetry_equiv.R' _definition.update 2012-11-22 _description.text ; A matrix containing the symmetry rotation operations of a space group | r11 r12 r13 | R = | r21 r22 r23 | | r31 r32 r33 | ; _name.category_id symmetry_equiv _name.object_id R _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3,3] loop_ _method.purpose _method.expression Evaluation ; sm = _symmetry_equiv.Seitz_matrix _symmetry_equiv.R = [[sm[0,0],sm[0,1],sm[0,2]], [sm[1,0],sm[1,1],sm[1,2]], [sm[2,0],sm[2,1],sm[2,2]]] ; save_ save_symmetry_equiv.RT _definition.id '_symmetry_equiv.RT' loop_ _alias.definition_id '_symmetry_equiv.RT' _definition.update 2012-11-22 _description.text ; The TRANSPOSE of the symmetry rotation matrix representing the point group opertions of the space group | r11 r21 r31 | RT = | r12 r22 r32 | | r13 r23 r33 | ; _name.category_id symmetry_equiv _name.object_id RT _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3,3] loop_ _method.purpose _method.expression Evaluation ; _symmetry_equiv.RT = Transpose (_symmetry_equiv.R) ; save_ save_symmetry_equiv.Seitz_matrix _definition.id '_symmetry_equiv.Seitz_matrix' loop_ _alias.definition_id '_symmetry_equiv.Seitz_matrix' _definition.update 2012-11-22 _description.text ; A matrix containing the symmetry operations of a space group in 4x4 Seitz format. | r11 r12 r13 t1 | | R T | | r21 r22 r23 t2 | | 0 1 | | r31 r32 r33 t3 | | 0 0 0 1 | ; _name.category_id symmetry_equiv _name.object_id Seitz_matrix _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [4,4] loop_ _method.purpose _method.expression Evaluation ; _symmetry_equiv.Seitz_matrix = SeitzFromJones (_symmetry_equiv.pos_as_xyz) ; save_ save_symmetry_equiv.T _definition.id '_symmetry_equiv.T' loop_ _alias.definition_id '_symmetry_equiv.T' _definition.update 2012-11-22 _description.text ; A vector containing the symmetry translation operations of a space group. ; _name.category_id symmetry_equiv _name.object_id T _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; sm = _symmetry_equiv.Seitz_matrix _symmetry_equiv.T = [sm[0,3],sm[1,3],sm[2,3]] ; save_ save_ #------- close the SYMMETRY_EQUIV category save_ #------- close the SYMMETRY category save_ #------- close the EXPTL category save_ #------- close the EXPERIMENTS category save_ #------- close the EXPERIMENTAL category #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% save_STRUCTURE _definition.id STRUCTURE _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The DICTIONARY group encompassing the CORE STRUCTURE data items defined and used with in the Crystallographic Information Framework (CIF). ; _name.category_id CIF_CORE _name.object_id STRUCTURE #=========================================================================== save_ATOM _definition.id ATOM _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items used to describe atomic information used in crystallographic structure studies. ; _name.category_id STRUCTURE _name.object_id ATOM #=========================================================================== save_ATOM_SITE _definition.id ATOM_SITE _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to describe atom site information used in crystallographic structure studies. ; _name.category_id ATOM _name.object_id ATOM_SITE _category.key_id '_atom_site.key' _category.key_list ['_atom_site.label'] save_atom_site.key _definition.id '_atom_site.key' loop_ _alias.definition_id '_atom_site.key' _definition.update 2012-11-20 _description.text ; Value is a unique key to a set of ATOM_SITE items in a looped list. ; _name.category_id atom_site _name.object_id key _type.purpose Key _type.source Related _type.container Single _type.contents Implied loop_ _method.purpose _method.expression Definition ; _type.contents = Type_Contents(atom_site.label) ; Evaluation ; _atom_site.key = _atom_site.label ; save_ save_atom_site.adp_type _definition.id '_atom_site.adp_type' loop_ _alias.definition_id '_atom_site.adp_type' '_atom_site_adp_type' '_atom_site_thermal_displace_type' '_atom_site.thermal_displace_type' _definition.update 2012-11-20 _description.text ; Code for type of atomic displacement parameters used for the site. ; _name.category_id atom_site _name.object_id adp_type _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Uani 'anisotropic Uij' Uiso 'isotropic U' Uovl 'overall U' Umpe 'multipole expansion U' Bani 'anisotropic Bij' Biso 'isotropic B' Bovl 'overall B' _enumeration.default Uiso save_ save_atom_site.tensor_beta _definition.id '_atom_site.tensor_beta' loop_ _alias.definition_id '_atom_site.tensor_beta' _definition.update 2013-04-28 _description.text ; The symmetric anisotropic atomic displacement tensor beta[I,J] appears in a structure factor expression as: t = exp -[ beta11 h h + ............ 2 beta23 k l ] It is related to the adp matrices U(IJ) and B(IJ) as follows: t = exp -2pi**2 ( U11 h h a* a* + ...... 2 U23 k l b* c* ) t = exp - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* ) ; _name.category_id atom_site _name.object_id tensor_beta _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3,3] loop_ _method.purpose _method.expression Evaluation ; With a as atom_site label = a.label If (a.adp_type == 'uani') { Loop b as atom_site_aniso { If(label == b.label) { UIJ = b.matrix_U Break } } } Else If (a.adp_type == 'bani') { Loop b as atom_site_aniso { If(label == b.label) { UIJ = b.matrix_B / (8 * Pi**2) Break } } } Else { If (a.adp_type == 'uiso') U = a.U_iso_or_equiv Else U = a.B_iso_or_equiv / (8 * Pi**2) UIJ = U * _cell_reciprocal.convert_Uiso_to_Uij } CUB = _cell_reciprocal.convert_Uij_to_betaij _atom_site.tensor_beta = CUB * UIJ * CUB ; save_ save_atom_site.attached_hydrogens _definition.id '_atom_site.attached_hydrogens' loop_ _alias.definition_id '_atom_site.attached_hydrogens' '_atom_site_attached_hydrogens' _definition.update 2012-11-20 _description.text ; Number of hydrogen atoms attached to the atom at this site excluding any H atoms for which coordinates (measured or calculated) are given. ; _name.category_id atom_site _name.object_id attached_hydrogens _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0:8 _enumeration.default 0 loop_ _description_example.case _description_example.detail 2 'water oxygen' 1 'hydroxyl oxygen' 4 'ammonium nitrogen' save_ save_atom_site.B_equiv_geom_mean _definition.id '_atom_site.B_equiv_geom_mean' loop_ _alias.definition_id '_atom_site.B_equiv_geom_mean' '_atom_site_B_equiv_geom_mean' _definition.update 2012-11-20 _description.text ; Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B(equiv) = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalised B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _name.category_id atom_site _name.object_id B_equiv_geom_mean _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save_atom_site.B_equiv_geom_mean_su _definition.id '_atom_site.B_equiv_geom_mean_su' loop_ _alias.definition_id '_atom_site.B_equiv_geom_mean_su' '_atom_site_B_equiv_geom_mean_su' '_atom_site.B_equiv_geom_mean_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty value for the Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. ; _name.category_id atom_site _name.object_id B_equiv_geom_mean_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save_atom_site.B_iso_or_equiv _definition.id '_atom_site.B_iso_or_equiv' loop_ _alias.definition_id '_atom_site.B_iso_or_equiv' '_atom_site_B_iso_or_equiv' _definition.update 2012-11-20 _description.text ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters. B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~ a~j~)] a = the real-space cell lengths a* = the reciprocal-space cell lengths B^ij^ = 8 pi^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _name.category_id atom_site _name.object_id B_iso_or_equiv _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save_atom_site.B_iso_or_equiv_su _definition.id '_atom_site.B_iso_or_equiv_su' loop_ _alias.definition_id '_atom_site.B_iso_or_equiv_su' '_atom_site_B_iso_or_equiv_su' '_atom_site.B_iso_or_equiv_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty value for the Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters. ; _name.category_id atom_site _name.object_id B_iso_or_equiv_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save_atom_site.calc_attached_atom _definition.id '_atom_site.calc_attached_atom' loop_ _alias.definition_id '_atom_site.calc_attached_atom' '_atom_site_calc_attached_atom' _definition.update 2012-11-20 _description.text ; The _atom_site.label of the atom site to which the 'geometry- calculated' atom site is attached. ; _name.category_id atom_site _name.object_id calc_attached_atom _name.linked_item_id '_atom_site.label' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_atom_site.calc_flag _definition.id '_atom_site.calc_flag' loop_ _alias.definition_id '_atom_site.calc_flag' '_atom_site_calc_flag' _definition.update 2012-11-20 _description.text ; A standard code to signal if the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy coordinates. ; _name.category_id atom_site _name.object_id calc_flag _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail d 'determined from diffraction measurements' calc 'calculated from molecular geometry' c 'abbreviation for "calc"' dum 'dummy site with meaningless coordinates' _enumeration.default d save_ save_atom_site.Cartn_xyz _definition.id '_atom_site.Cartn_xyz' loop_ _alias.definition_id '_atom_site.Cartn_xyz' _definition.update 2012-11-20 _description.text ; Vector of Cartesian (orthogonal angstrom) atom site coordinates. ; _name.category_id atom_site _name.object_id Cartn_xyz _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With a as atom_site _atom_site.Cartn_xyz = [a.Cartn_x, a.Cartn_y, a.Cartn_z] ; save_ save_atom_site.Cartn_x _definition.id '_atom_site.Cartn_x' loop_ _alias.definition_id '_atom_site.Cartn_x' '_atom_site_Cartn_x' _import.get [{"file":'templ_attr.cif',"save":'Cartn_coord'}] _name.category_id atom_site _name.object_id Cartn_x save_ save_atom_site.Cartn_y _definition.id '_atom_site.Cartn_y' loop_ _alias.definition_id '_atom_site.Cartn_y' '_atom_site_Cartn_y' _import.get [{"file":'templ_attr.cif',"save":'Cartn_coord'}] _name.category_id atom_site _name.object_id Cartn_y save_ save_atom_site.Cartn_z _definition.id '_atom_site.Cartn_z' loop_ _alias.definition_id '_atom_site.Cartn_z' '_atom_site_Cartn_z' _import.get [{"file":'templ_attr.cif',"save":'Cartn_coord'}] _name.category_id atom_site _name.object_id Cartn_z save_ save_atom_site.Cartn_x_su _definition.id '_atom_site.Cartn_x_su' loop_ _alias.definition_id '_atom_site.Cartn_x_su' '_atom_site_Cartn_x_su' '_atom_site.Cartn_x_esd' _import.get [{"file":'templ_attr.cif',"save":'Cartn_coord_su'}] _name.category_id atom_site _name.object_id Cartn_x_su save_ save_atom_site.Cartn_y_su _definition.id '_atom_site.Cartn_y_su' loop_ _alias.definition_id '_atom_site.Cartn_y_su' '_atom_site_Cartn_y_su' '_atom_site.Cartn_y_esd' _import.get [{"file":'templ_attr.cif',"save":'Cartn_coord_su'}] _name.category_id atom_site _name.object_id Cartn_y_su save_ save_atom_site.Cartn_z_su _definition.id '_atom_site.Cartn_z_su' loop_ _alias.definition_id '_atom_site.Cartn_z_su' '_atom_site_Cartn_z_su' '_atom_site.Cartn_z_esd' _import.get [{"file":'templ_attr.cif',"save":'Cartn_coord_su'}] _name.category_id atom_site _name.object_id Cartn_z_su save_ save_atom_site.chemical_conn_number _definition.id '_atom_site.chemical_conn_number' loop_ _alias.definition_id '_atom_site.chemical_conn_number' '_atom_site_chemical_conn_number' _definition.update 2012-11-20 _description.text ; This number links an atom site to the chemical connectivity list. It must match a number specified by _chemical_conn_atom.number. ; _name.category_id atom_site _name.object_id chemical_conn_number _name.linked_item_id '_chemical_conn_atom.number' _type.purpose Link _type.source Related _type.container Single _type.contents Index _enumeration.range 1: save_ save_atom_site.constraints _definition.id '_atom_site.constraints' loop_ _alias.definition_id '_atom_site.constraints' '_atom_site_constraints' _definition.update 2012-11-20 _description.text ; A description of the constraints applied to parameters at this site during refinement. See also _atom_site.refinement_flags and _refine_ls.number_constraints. ; _name.category_id atom_site _name.object_id constraints _type.purpose Encode _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'pop=1.0-pop(Zn3)' save_ save_atom_site.description _definition.id '_atom_site.description' loop_ _alias.definition_id '_atom_site.description' '_atom_site_description' '_atom_site.details' _definition.update 2012-11-20 _description.text ; A description of special aspects of this site. See also _atom_site.refinement_flags. ; _name.category_id atom_site _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Ag/Si disordered' save_ save_atom_site.disorder_assembly _definition.id '_atom_site.disorder_assembly' loop_ _alias.definition_id '_atom_site.disorder_assembly' '_atom_site_disorder_assembly' _definition.update 2012-11-20 _description.text ; A code which identifies a cluster of atoms that show long range positional disorder but are locally ordered. Within each such cluster of atoms, _atom_site.disorder_group is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order. ; _name.category_id atom_site _name.object_id disorder_assembly _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case _description_example.detail A 'disordered methyl assembly with groups 1 and 2' B 'disordered sites related by a mirror' S 'disordered sites independent of symmetry' save_ save_atom_site.disorder_group _definition.id '_atom_site.disorder_group' loop_ _alias.definition_id '_atom_site.disorder_group' '_atom_site_disorder_group' _definition.update 2012-11-20 _description.text ; A code that identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the H atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. "-1") is used to indicate sites disordered about a special position. ; _name.category_id atom_site _name.object_id disorder_group _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case _description_example.detail '1' 'unique disordered site in group 1' '2' 'unique disordered site in group 2' '-1' 'symmetry-independent disordered site' save_ save_atom_site.fract_xyz _definition.id '_atom_site.fract_xyz' loop_ _alias.definition_id '_atom_site.fract_xyz' _definition.update 2012-11-20 _description.text ; Vector of atom site coordinates projected onto the crystal unit cell as fractions of the cell lengths. ; _name.category_id atom_site _name.object_id fract_xyz _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With a as atom_site atom_site.fract_xyz = [a.fract_x, a.fract_y, a.fract_z] ; save_ save_atom_site.fract_x _definition.id '_atom_site.fract_x' loop_ _alias.definition_id '_atom_site.fract_x' '_atom_site_fract_x' _import.get [{"file":'templ_attr.cif',"save":'fract_coord'}] _name.category_id atom_site _name.object_id fract_x save_ save_atom_site.fract_y _definition.id '_atom_site.fract_y' loop_ _alias.definition_id '_atom_site.fract_y' '_atom_site_fract_y' _import.get [{"file":'templ_attr.cif',"save":'fract_coord'}] _name.category_id atom_site _name.object_id fract_y save_ save_atom_site.fract_z _definition.id '_atom_site.fract_z' loop_ _alias.definition_id '_atom_site.fract_z' '_atom_site_fract_z' _import.get [{"file":'templ_attr.cif',"save":'fract_coord'}] _name.category_id atom_site _name.object_id fract_z save_ save_atom_site.fract_x_su _definition.id '_atom_site.fract_x_su' loop_ _alias.definition_id '_atom_site.fract_x_su' '_atom_site_fract_x_su' '_atom_site.fract_x_esd' _import.get [{"file":'templ_attr.cif',"save":'fract_coord_su'}] _name.category_id atom_site _name.object_id fract_x_su save_ save_atom_site.fract_y_su _definition.id '_atom_site.fract_y_su' loop_ _alias.definition_id '_atom_site.fract_y_su' '_atom_site_fract_y_su' '_atom_site.fract_y_esd' _import.get [{"file":'templ_attr.cif',"save":'fract_coord_su'}] _name.category_id atom_site _name.object_id fract_y_su save_ save_atom_site.fract_z_su _definition.id '_atom_site.fract_z_su' loop_ _alias.definition_id '_atom_site.fract_z_su' '_atom_site_fract_z_su' '_atom_site.fract_z_esd' _import.get [{"file":'templ_attr.cif',"save":'fract_coord_su'}] _name.category_id atom_site _name.object_id fract_z_su save_ save_atom_site.label _definition.id '_atom_site.label' loop_ _alias.definition_id '_atom_site.label' '_atom_site_label' '_atom_site.id' _import.get [{"file":'templ_attr.cif',"save":'atom_site_label'}] _name.category_id atom_site _name.object_id label save_ save_atom_site.label_component_0 _definition.id '_atom_site.label_component_0' loop_ _alias.definition_id '_atom_site.label_component_0' '_atom_site_label_component_0' _import.get [{"file":'templ_attr.cif',"save":'label_component'}] _name.category_id atom_site _name.object_id label_component_0 save_ save_atom_site.label_component_1 _definition.id '_atom_site.label_component_1' loop_ _alias.definition_id '_atom_site.label_component_1' '_atom_site_label_component_1' _import.get [{"file":'templ_attr.cif',"save":'label_comp'}] _name.category_id atom_site _name.object_id label_component_1 save_ save_atom_site.label_component_2 _definition.id '_atom_site.label_component_2' loop_ _alias.definition_id '_atom_site.label_component_2' '_atom_site_label_component_2' _import.get [{"file":'templ_attr.cif',"save":'label_comp'}] _name.category_id atom_site _name.object_id label_component_2 save_ save_atom_site.label_component_3 _definition.id '_atom_site.label_component_3' loop_ _alias.definition_id '_atom_site.label_component_3' '_atom_site_label_component_3' _import.get [{"file":'templ_attr.cif',"save":'label_comp'}] _name.category_id atom_site _name.object_id label_component_3 save_ save_atom_site.label_component_4 _definition.id '_atom_site.label_component_4' loop_ _alias.definition_id '_atom_site.label_component_4' '_atom_site_label_component_4' _import.get [{"file":'templ_attr.cif',"save":'label_comp'}] _name.category_id atom_site _name.object_id label_component_4 save_ save_atom_site.label_component_5 _definition.id '_atom_site.label_component_5' loop_ _alias.definition_id '_atom_site.label_component_5' '_atom_site_label_component_5' _import.get [{"file":'templ_attr.cif',"save":'label_comp'}] _name.category_id atom_site _name.object_id label_component_5 save_ save_atom_site.label_component_6 _definition.id '_atom_site.label_component_6' loop_ _alias.definition_id '_atom_site.label_component_6' '_atom_site_label_component_6' _import.get [{"file":'templ_attr.cif',"save":'label_comp'}] _name.category_id atom_site _name.object_id label_component_6 save_ save_atom_site.occupancy _definition.id '_atom_site.occupancy' loop_ _alias.definition_id '_atom_site.occupancy' '_atom_site_occupancy' _definition.update 2012-11-20 _description.text ; The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. The value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u. The _enumeration.range of 0.0:1.0 is thus correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). ; _name.category_id atom_site _name.object_id occupancy _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _enumeration.default 1.0 _units.code none save_ save_atom_site.occupancy_su _definition.id '_atom_site.occupancy_su' loop_ _alias.definition_id '_atom_site.occupancy_su' '_atom_site_occupancy_su' '_atom_site.occupancy_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty value for the The fraction of the atom type present at this site. ; _name.category_id atom_site _name.object_id occupancy_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _enumeration.default 0.0 _units.code none save_ save_atom_site.refinement_flags _definition.id '_atom_site.refinement_flags' loop_ _alias.definition_id '_atom_site.refinement_flags' '_atom_site_refinement_flags' _definition.update 2013-03-08 _description.text ; A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. ; _name.category_id atom_site _name.object_id refinement_flags _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail 'S' 'special position constraint on site' 'G' 'rigid group refinement of site' 'R' 'riding-atom site attached to non-riding atom' 'D' 'distance or angle restraint on site' 'T' 'thermal displacement constraints' 'U' 'Uiso or Uij restraint (rigid bond)' 'P' 'partial occupancy constraint' '.' 'no refinement constraints' _enumeration.default '.' save_ save_atom_site.refinement_flags_adp _definition.id '_atom_site.refinement_flags_adp' loop_ _alias.definition_id '_atom_site.refinement_flags_adp' '_atom_site_refinement_flags_adp' _definition.update 2012-11-20 _description.text ; A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site. ; _name.category_id atom_site _name.object_id refinement_flags_adp _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail '.' 'no constraints on atomic displacement parameters' 'T' 'special-position constraints on atomic displacement parameters' 'U' 'Uiso or Uij restraint (rigid bond)' 'TU' 'both constraints applied' _enumeration.default '.' save_ save_atom_site.refinement_flags_occupancy _definition.id '_atom_site.refinement_flags_occupancy' loop_ _alias.definition_id '_atom_site.refinement_flags_occupancy' '_atom_site_refinement_flags_occupancy' _definition.update 2012-11-20 _description.text ; A code which indicates the refinement restraints or constraints applied to the occupancy of this site. ; _name.category_id atom_site _name.object_id refinement_flags_occupancy _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail '.' 'no constraints on atomic displacement parameters' 'T' 'special-position constraints on atomic displacement parameters' 'U' 'Uiso or Uij restraint (rigid bond)' 'TU' 'both constraints applied' _enumeration.default '.' save_ save_atom_site.refinement_flags_posn _definition.id '_atom_site.refinement_flags_posn' loop_ _alias.definition_id '_atom_site.refinement_flags_posn' '_atom_site_refinement_flags_posn' _definition.update 2012-11-20 _description.text ; A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site. ; _name.category_id atom_site _name.object_id refinement_flags_posn _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail '.' 'no constraints on positional coordinates' 'D' 'distance or angle restraint on positional coordinates' 'G' 'rigid-group refinement of positional coordinates' 'R' 'riding-atom site attached to non-riding atom' 'S' 'special-position constraint on positional coordinates' 'DG' 'combination of the above constraints' 'DR' 'combination of the above constraints' 'DS' 'combination of the above constraints' 'GR' 'combination of the above constraints' 'GS' 'combination of the above constraints' 'RS' 'combination of the above constraints' 'DGR' 'combination of the above constraints' 'DGS' 'combination of the above constraints' 'DRS' 'combination of the above constraints' 'GRS' 'combination of the above constraints' 'DGRS' 'combination of the above constraints' _enumeration.default '.' save_ save_atom_site.restraints _definition.id '_atom_site.restraints' loop_ _alias.definition_id '_atom_site.restraints' '_atom_site_restraints' _definition.update 2012-11-20 _description.text ; A description of restraints applied to specific parameters at this site during refinement. See also _atom_site.refinement_flags and _refine_ls.number_restraints. ; _name.category_id atom_site _name.object_id restraints _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'restrained to planar ring' save_ save_atom_site.site_symmetry_multiplicity _definition.id '_atom_site.site_symmetry_multiplicity' loop_ _alias.definition_id '_atom_site.site_symmetry_multiplicity' '_atom_site_site_symmetry_multiplicity' '_atom_site_symmetry_multiplicity' '_atom_site.symmetry_multiplicity' _definition.update 2013-04-28 _description.text ; The number of different sites that are generated by the application of the space-group symmetry to the coordinates given for this site. It is equal to the multiplicity given for this Wyckoff site in International Tables for Cryst. Vol. A (2002). It is equal to the multiplicity of the general position divided by the order of the site symmetry given in _atom_site.site_symmetry_order. ; _name.category_id atom_site _name.object_id site_symmetry_multiplicity _type.purpose Number _type.source Derived _type.container Single _type.contents Index _enumeration.range 1:192 loop_ _method.purpose _method.expression Evaluation ; With a as atom_site mul = 0 xyz = a.fract_xyz Loop s as symmetry_equiv { sxyz = s.R * xyz + s.T diff = Mod( 99.5 + xyz - sxyz, 1.0) - 0.5 If ( Norm ( diff ) < 0.1 ) mul += 1 } _atom_site.site_symmetry_multiplicity = _symmetry.multiplicity / mul ; save_ save_atom_site.site_symmetry_order _definition.id '_atom_site.site_symmetry_order' loop_ _alias.definition_id '_atom_site.site_symmetry_order' '_atom_site_site_symmetry_order' _definition.update 2012-11-20 _description.text ; The number of times application of the crystallographic symmetry to the coordinates for this site generates the same coordinates. That is: multiplicity of the general position ------------------------------------ _atom_site.site_symmetry_multiplicity ; _name.category_id atom_site _name.object_id site_symmetry_order _type.purpose Number _type.source Derived _type.container Single _type.contents Index _enumeration.range 1:48 save_ save_atom_site.type_symbol _definition.id '_atom_site.type_symbol' loop_ _alias.definition_id '_atom_site.type_symbol' '_atom_site_type_symbol' _definition.update 2012-11-20 _description.text ; A code to identify the atom specie(s) occupying this site. This code must match a corresponding _atom_type.symbol. The specification of this code is optional if component_0 of the _atom_site.label is used for this purpose. See _atom_type.symbol. ; _name.category_id atom_site _name.object_id type_symbol _name.linked_item_id '_atom_type.symbol' _type.purpose Link _type.source Related _type.container Single _type.contents Code loop_ _description_example.case Cu Cu2+ S O1- loop_ _method.purpose _method.expression Evaluation ; _atom_site.type_symbol = AtomType ( _atom_site.label ) ; save_ save_atom_site.U_equiv_geom_mean _definition.id '_atom_site.U_equiv_geom_mean' loop_ _alias.definition_id '_atom_site.U_equiv_geom_mean' '_atom_site_U_equiv_geom_mean' _definition.update 2012-11-20 _description.text ; Equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U(equiv) = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalised U^ij^ ; _name.category_id atom_site _name.object_id U_equiv_geom_mean _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save_atom_site.U_equiv_geom_mean_su _definition.id '_atom_site.U_equiv_geom_mean_su' loop_ _alias.definition_id '_atom_site.U_equiv_geom_mean_su' '_atom_site_U_equiv_geom_mean_su' '_atom_site.U_equiv_geom_mean_esd' _definition.update 2012-11-20 _description.text ; Standard uncertainty values (esds) of the U(equiv). ; _name.category_id atom_site _name.object_id U_equiv_geom_mean_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save_atom_site.U_iso_or_equiv _definition.id '_atom_site.U_iso_or_equiv' loop_ _alias.definition_id '_atom_site.U_iso_or_equiv' '_atom_site_U_iso_or_equiv' _definition.update 2012-11-20 _description.text ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated from anisotropic atomic displacement parameters. U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~ a~j~)] a = the real-space cell lengths a* = the reciprocal-space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. ; _name.category_id atom_site _name.object_id U_iso_or_equiv _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save_atom_site.U_iso_or_equiv_su _definition.id '_atom_site.U_iso_or_equiv_su' loop_ _alias.definition_id '_atom_site.U_iso_or_equiv_su' '_atom_site_U_iso_or_equiv_su' '_atom_site.U_iso_or_equiv_esd' _definition.update 2012-11-20 _description.text ; Standard uncertainty values (esds) of the U(iso) or U(equiv). ; _name.category_id atom_site _name.object_id U_iso_or_equiv _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstrom_squared save_ save_atom_site.Wyckoff_symbol _definition.id '_atom_site.Wyckoff_symbol' loop_ _alias.definition_id '_atom_site.Wyckoff_symbol' '_atom_site_Wyckoff_symbol' _definition.update 2012-11-20 _description.text ; The Wyckoff symbol (letter) as listed in the space-group section of International Tables for Crystallography, Vol. A (1987). ; _name.category_id atom_site _name.object_id Wyckoff_symbol _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ #---------------------------------------------------------------------------- save_ATOM_SITE_ANISO _definition.id ATOM_SITE_ANISO _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to describe the anisotropic thermal parameters of the atomic sites in a crystal structure. ; _name.category_id ATOM_SITE _name.object_id ATOM_SITE_ANISO _category.key_id '_atom_site_aniso.key' _category.key_list ['_atom_site_aniso.label'] save_atom_site_aniso.key _definition.id '_atom_site_aniso.key' loop_ _alias.definition_id '_atom_site_aniso.key' _definition.update 2012-11-20 _description.text ; Value is a unique key to a set of ATOM_SITE_ANISO items in a looped list. ; _name.category_id atom_site_aniso _name.object_id key _type.purpose Key _type.source Related _type.container Single _type.contents Implied loop_ _method.purpose _method.expression Definition ; _type.contents = Type_Contents(atom_site_aniso.label) ; Evaluation ; _atom_site_aniso.key = _atom_site_aniso.label ; save_ save_atom_site_aniso.label _definition.id '_atom_site_aniso.label' loop_ _alias.definition_id '_atom_site_aniso.label' '_atom_site_aniso_label' '_atom_site_anisotrop.id' _definition.update 2013-01-23 _description.text ; Anisotropic atomic displacement parameters are usually looped in a separate list. If this is the case, this code must match the _atom_site_label of the associated atom in the atom coordinate list and conform with the same rules described in _atom_site.label. ; _name.category_id atom_site_aniso _name.object_id label _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_atom_site_aniso.ratio _definition.id '_atom_site_aniso.ratio' loop_ _alias.definition_id '_atom_site_aniso.ratio' '_atom_site_aniso_ratio' '_atom_site_anisotrop.ratio' '_atom_site.aniso_ratio' _definition.update 2012-11-20 _description.text ; Ratio of the maximum to minimum eigenvalues of the atomic displacement (thermal) ellipsoids. ; _name.category_id atom_site_aniso _name.object_id ratio _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 1.0: _units.code none save_ save_atom_site_aniso.type_symbol _definition.id '_atom_site_aniso.type_symbol' loop_ _alias.definition_id '_atom_site_aniso.type_symbol' '_atom_site_aniso_type_symbol' '_atom_site_anisotrop.type_symbol' _definition.update 2012-11-20 _description.text ; This _atom_type.symbol code links the anisotropic atom parameters to the atom type data associated with this site and must match one of the _atom_type.symbol codes in this list. ; _name.category_id atom_site_aniso _name.object_id type_symbol _name.linked_item_id '_atom_type.symbol' _type.purpose Link _type.source Related _type.container Single _type.contents Code loop_ _method.purpose _method.expression Evaluation ; _atom_site_aniso.type_symbol = AtomType ( _atom_site_aniso.label ) ; save_ save_atom_site_aniso.matrix_B _definition.id '_atom_site_aniso.matrix_B' loop_ _alias.definition_id '_atom_site_aniso.matrix_B' _definition.update 2012-11-20 _description.text ; The symmetric anisotropic atomic displacement matrix B. ; _name.category_id atom_site_aniso _name.object_id matrix_B _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3,3] loop_ _method.purpose _method.expression Evaluation ; With a as atom_site_aniso a.matrix_B = [[ a.B_11, a.B_12, a.B_13 ], [ a.B_12, a.B_22, a.B_23 ], [ a.B_13, a.B_23, a.B_33 ]] ; save_ save_atom_site_aniso.B_11 _definition.id '_atom_site_aniso.B_11' loop_ _alias.definition_id '_atom_site_aniso.B_11' '_atom_site_aniso_B_11' '_atom_site.aniso_B[1][1]' '_atom_site_anisotrop.B[1][1]' _import.get [{"file":'templ_attr.cif',"save":'aniso_BIJ'}] _name.category_id atom_site_aniso _name.object_id B_11 save_ save_atom_site_aniso.B_12 _definition.id '_atom_site_aniso.B_12' loop_ _alias.definition_id '_atom_site_aniso.B_12' '_atom_site_aniso_B_12' '_atom_site.aniso_B[1][2]' '_atom_site_anisotrop.B[1][2]' _import.get [{"file":'templ_attr.cif',"save":'aniso_BIJ'}] _name.category_id atom_site_aniso _name.object_id B_12 save_ save_atom_site_aniso.B_13 _definition.id '_atom_site_aniso.B_13' loop_ _alias.definition_id '_atom_site_aniso.B_13' '_atom_site_aniso_B_13' '_atom_site.aniso_B[1][3]' '_atom_site_anisotrop.B[1][3]' _import.get [{"file":'templ_attr.cif',"save":'aniso_BIJ'}] _name.category_id atom_site_aniso _name.object_id B_13 save_ save_atom_site_aniso.B_22 _definition.id '_atom_site_aniso.B_22' loop_ _alias.definition_id '_atom_site_aniso.B_22' '_atom_site_aniso_B_22' '_atom_site.aniso_B[2][2]' '_atom_site_anisotrop.B[2][2]' _import.get [{"file":'templ_attr.cif',"save":'aniso_BIJ'}] _name.category_id atom_site_aniso _name.object_id B_22 save_ save_atom_site_aniso.B_23 _definition.id '_atom_site_aniso.B_23' loop_ _alias.definition_id '_atom_site_aniso.B_23' '_atom_site_aniso_B_23' '_atom_site.aniso_B[2][3]' '_atom_site_anisotrop.B[2][3]' _import.get [{"file":'templ_attr.cif',"save":'aniso_BIJ'}] _name.category_id atom_site_aniso _name.object_id B_23 save_ save_atom_site_aniso.B_33 _definition.id '_atom_site_aniso.B_33' loop_ _alias.definition_id '_atom_site_aniso.B_33' '_atom_site_aniso_B_33' '_atom_site.aniso_B[3][3]' '_atom_site_anisotrop.B[3][3]' _import.get [{"file":'templ_attr.cif',"save":'aniso_BIJ'}] _name.category_id atom_site_aniso _name.object_id B_33 save_ save_atom_site_aniso.B_11_su _definition.id '_atom_site_aniso.B_11_su' loop_ _alias.definition_id '_atom_site_aniso.B_11_su' '_atom_site_aniso_B_11_su' '_atom_site.aniso_B[1][1]_esd' '_atom_site_anisotrop.B[1][1]_esd' _import.get [{"file":'templ_attr.cif',"save":'aniso_BIJ_su'}] _name.category_id atom_site_aniso _name.object_id B_11_su save_ save_atom_site_aniso.B_12_su _definition.id '_atom_site_aniso.B_12_su' loop_ _alias.definition_id '_atom_site_aniso.B_12_su' '_atom_site_aniso_B_12_su' '_atom_site.aniso_B[1][2]_esd' '_atom_site_anisotrop.B[1][2]_esd' _import.get [{"file":'templ_attr.cif',"save":'aniso_BIJ_su'}] _name.category_id atom_site_aniso _name.object_id B_12_su save_ save_atom_site_aniso.B_13_su _definition.id '_atom_site_aniso.B_13_su' loop_ _alias.definition_id '_atom_site_aniso.B_13_su' '_atom_site_aniso_B_13_su' '_atom_site.aniso_B[1][3]_esd' '_atom_site_anisotrop.B[1][3]_esd' _import.get [{"file":'templ_attr.cif',"save":'aniso_BIJ_su'}] _name.category_id atom_site_aniso _name.object_id B_13_su save_ save_atom_site_aniso.B_22_su _definition.id '_atom_site_aniso.B_22_su' loop_ _alias.definition_id '_atom_site_aniso.B_22_su' '_atom_site_aniso_B_22_su' '_atom_site.aniso_B[2][2]_esd' '_atom_site_anisotrop.B[2][2]_esd' _import.get [{"file":'templ_attr.cif',"save":'aniso_BIJ_su'}] _name.category_id atom_site_aniso _name.object_id B_22_su save_ save_atom_site_aniso.B_23_su _definition.id '_atom_site_aniso.B_23_su' loop_ _alias.definition_id '_atom_site_aniso.B_23_su' '_atom_site_aniso_B_23_su' '_atom_site.aniso_B[2][3]_esd' '_atom_site_anisotrop.B[2][3]_esd' _import.get [{"file":'templ_attr.cif',"save":'aniso_BIJ_su'}] _name.category_id atom_site_aniso _name.object_id B_23_su save_ save_atom_site_aniso.B_33_su _definition.id '_atom_site_aniso.B_33_su' loop_ _alias.definition_id '_atom_site_aniso.B_33_su' '_atom_site_aniso_B_33_su' '_atom_site.aniso_B[3][3]_esd' '_atom_site_anisotrop.B[3][3]_esd' _import.get [{"file":'templ_attr.cif',"save":'aniso_BIJ_su'}] _name.category_id atom_site_aniso _name.object_id B_33_su save_ save_atom_site_aniso.matrix_U _definition.id '_atom_site_aniso.matrix_U' loop_ _alias.definition_id '_atom_site_aniso.matrix_U' _definition.update 2012-11-20 _description.text ; The symmetric anisotropic atomic displacement matrix U. ; _name.category_id atom_site_aniso _name.object_id matrix_U _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3,3] loop_ _method.purpose _method.expression Evaluation ; With a as atom_site_aniso a.matrix_U = [[ a.U_11, a.U_12, a.U_13 ], [ a.U_12, a.U_22, a.U_23 ], [ a.U_13, a.U_23, a.U_33 ]] ; save_ save_atom_site_aniso.U_11 _definition.id '_atom_site_aniso.U_11' loop_ _alias.definition_id '_atom_site_aniso.U_11' '_atom_site_aniso_U_11' '_atom_site.aniso_U[1][1]' '_atom_site_anisotrop.U[1][1]' _import.get [{"file":'templ_attr.cif',"save":'aniso_UIJ'}] _name.category_id atom_site_aniso _name.object_id U_11 save_ save_atom_site_aniso.U_12 _definition.id '_atom_site_aniso.U_12' loop_ _alias.definition_id '_atom_site_aniso.U_12' '_atom_site_aniso_U_12' '_atom_site.aniso_U[1][2]' '_atom_site_anisotrop.U[1][2]' _import.get [{"file":'templ_attr.cif',"save":'aniso_UIJ'}] _name.category_id atom_site_aniso _name.object_id U_12 save_ save_atom_site_aniso.U_13 _definition.id '_atom_site_aniso.U_13' loop_ _alias.definition_id '_atom_site_aniso.U_13' '_atom_site_aniso_U_13' '_atom_site.aniso_U[1][3]' '_atom_site_anisotrop.U[1][3]' _import.get [{"file":'templ_attr.cif',"save":'aniso_UIJ'}] _name.category_id atom_site_aniso _name.object_id U_13 save_ save_atom_site_aniso.U_22 _definition.id '_atom_site_aniso.U_22' loop_ _alias.definition_id '_atom_site_aniso.U_22' '_atom_site_aniso_U_22' '_atom_site.aniso_U[2][2]' '_atom_site_anisotrop.U[2][2]' _import.get [{"file":'templ_attr.cif',"save":'aniso_UIJ'}] _name.category_id atom_site_aniso _name.object_id U_22 save_ save_atom_site_aniso.U_23 _definition.id '_atom_site_aniso.U_23' loop_ _alias.definition_id '_atom_site_aniso.U_23' '_atom_site_aniso_U_23' '_atom_site.aniso_U[2][3]' '_atom_site_anisotrop.U[2][3]' _import.get [{"file":'templ_attr.cif',"save":'aniso_UIJ'}] _name.category_id atom_site_aniso _name.object_id U_23 save_ save_atom_site_aniso.U_33 _definition.id '_atom_site_aniso.U_33' loop_ _alias.definition_id '_atom_site_aniso.U_33' '_atom_site_aniso_U_33' '_atom_site.aniso_U[3][3]' '_atom_site_anisotrop.U[3][3]' _import.get [{"file":'templ_attr.cif',"save":'aniso_UIJ'}] _name.category_id atom_site_aniso _name.object_id U_33 save_ save_atom_site_aniso.U_11_su _definition.id '_atom_site_aniso.U_11_su' loop_ _alias.definition_id '_atom_site_aniso.U_11_su' '_atom_site_aniso_U_11_su' '_atom_site.aniso_U[1][1]_esd' '_atom_site_anisotrop.U[1][1]_esd' _import.get [{"file":'templ_attr.cif',"save":'aniso_UIJ_su'}] _name.category_id atom_site_aniso _name.object_id U_11_su save_ save_atom_site_aniso.U_12_su _definition.id '_atom_site_aniso.U_12_su' loop_ _alias.definition_id '_atom_site_aniso.U_12_su' '_atom_site_aniso_U_12_su' '_atom_site.aniso_U[1][2]_esd' '_atom_site_anisotrop.U[1][2]_esd' _import.get [{"file":'templ_attr.cif',"save":'aniso_UIJ_su'}] _name.category_id atom_site_aniso _name.object_id U_12_su save_ save_atom_site_aniso.U_13_su _definition.id '_atom_site_aniso.U_13_su' loop_ _alias.definition_id '_atom_site_aniso.U_13_su' '_atom_site_aniso_U_13_su' '_atom_site.aniso_U[1][3]_esd' '_atom_site_anisotrop.U[1][3]_esd' _import.get [{"file":'templ_attr.cif',"save":'aniso_UIJ_su'}] _name.category_id atom_site_aniso _name.object_id U_13_su save_ save_atom_site_aniso.U_22_su _definition.id '_atom_site_aniso.U_22_su' loop_ _alias.definition_id '_atom_site_aniso.U_22_su' '_atom_site_aniso_U_22_su' '_atom_site.aniso_U[2][2]_esd' '_atom_site_anisotrop.U[2][2]_esd' _import.get [{"file":'templ_attr.cif',"save":'aniso_UIJ_su'}] _name.category_id atom_site_aniso _name.object_id U_22_su save_ save_atom_site_aniso.U_23_su _definition.id '_atom_site_aniso.U_23_su' loop_ _alias.definition_id '_atom_site_aniso.U_23_su' '_atom_site_aniso_U_23_su' '_atom_site.aniso_U[2][3]_esd' '_atom_site_anisotrop.U[2][3]_esd' _import.get [{"file":'templ_attr.cif',"save":'aniso_UIJ_su'}] _name.category_id atom_site_aniso _name.object_id U_23_su save_ save_atom_site_aniso.U_33_su _definition.id '_atom_site_aniso.U_33_su' loop_ _alias.definition_id '_atom_site_aniso.U_33_su' '_atom_site_aniso_U_33_su' '_atom_site.aniso_U[3][3]_esd' '_atom_site_anisotrop.U[3][3]_esd' _import.get [{"file":'templ_attr.cif',"save":'aniso_UIJ_su'}] _name.category_id atom_site_aniso _name.object_id U_33_su save_ save_ #------ close ATOM_SITE category save_ #------ close ATOM_SITE_ANISO category #============================================================================ save_ATOM_SITES _definition.id ATOM_SITES _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items used to describe information which applies to all atom sites in a crystal structure. ; _name.category_id ATOM _name.object_id ATOM_SITES save_atom_sites.solution_primary _definition.id '_atom_sites.solution_primary' loop_ _alias.definition_id '_atom_sites.solution_primary' '_atom_sites_solution_primary' _definition.update 2012-11-20 _description.text ; Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. and Us\'on, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers. ; _name.category_id atom_sites _name.object_id solution_primary _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail difmap 'difference Fourier map' vecmap 'real-space vector search' heavy 'heavy-atom method' direct 'structure-invariant direct methods' geom 'inferred from neighbouring sites' disper 'anomalous-dispersion techniques' isomor 'isomorphous structure methods' notdet 'coordinates were not determined' dual 'dual-space method (Sheldrick et al., 2001)' iterative '''iterative e.g. charge flipping [Oszl\'anyi, G. and S\"uto, A. (2004). Acta Cryst. A60, 134-141]''' other 'a method not included elsewhere in this list' _enumeration.default direct save_ save_atom_sites.solution_secondary _definition.id '_atom_sites.solution_secondary' loop_ _alias.definition_id '_atom_sites.solution_secondary' '_atom_sites_solution_secondary' _definition.update 2012-11-20 _description.text ; Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. and Us\'on, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers. ; _name.category_id atom_sites _name.object_id solution_secondary _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail difmap 'difference Fourier map' vecmap 'real-space vector search' heavy 'heavy-atom method' direct 'structure-invariant direct methods' geom 'inferred from neighbouring sites' disper 'anomalous-dispersion techniques' isomor 'isomorphous structure methods' notdet 'coordinates were not determined' dual 'dual-space method (Sheldrick et al., 2001)' iterative '''iterative e.g. charge flipping [Oszl\'anyi, G. and S\"uto, A. (2004). Acta Cryst. A60, 134-141]''' other 'a method not included elsewhere in this list' _enumeration.default difmap save_ save_atom_sites.solution_hydrogens _definition.id '_atom_sites.solution_hydrogens' loop_ _alias.definition_id '_atom_sites.solution_hydrogens' '_atom_sites_solution_hydrogens' _definition.update 2012-11-20 _description.text ; Codes which identify the methods used to locate the initial atom sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R. and Us\'on, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. Dordrecht: Kluwer Academic Publishers. ; _name.category_id atom_sites _name.object_id solution_hydrogens _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail difmap 'difference Fourier map' vecmap 'real-space vector search' heavy 'heavy-atom method' direct 'structure-invariant direct methods' geom 'inferred from neighbouring sites' disper 'anomalous-dispersion techniques' isomor 'isomorphous structure methods' notdet 'coordinates were not determined' dual 'dual-space method (Sheldrick et al., 2001)' iterative '''iterative e.g. charge flipping [Oszl\'anyi, G. and S\"uto, A. (2004). Acta Cryst. A60, 134-141]''' other 'a method not included elsewhere in this list' _enumeration.default difmap save_ save_atom_sites.special_details _definition.id '_atom_sites.special_details' loop_ _alias.definition_id '_atom_sites.special_details' '_atom_sites_special_details' _definition.update 2012-11-20 _description.text ; Information about atomic coordinates not coded elsewhere in the CIF. ; _name.category_id atom_sites _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ #---------------------------------------------------------------------------- save_ATOM_SITES_CARTN_TRANSFORM _definition.id ATOM_SITES_CARTN_TRANSFORM _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items used to describe the matrix elements used to transform Cartesion coordinates into fractional coordinates of all atom sites in a crystal structure. ; _name.category_id ATOM_SITES _name.object_id ATOM_SITES_CARTN_TRANSFORM save_atom_sites_Cartn_transform.axes _definition.id '_atom_sites_Cartn_transform.axes' loop_ _alias.definition_id '_atom_sites_Cartn_transform.axes' '_atom_sites_Cartn_transform_axes' '_atom_sites.Cartn_transform_axes' _definition.update 2012-12-11 _description.text ; Description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites_Cartn_transform.matrix. ; _name.category_id atom_sites_Cartn_transform _name.object_id axes _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'a parallel to x; b in the plane of y & z' save_ save_atom_sites_Cartn_transform.matrix _definition.id '_atom_sites_Cartn_transform.matrix' loop_ _alias.definition_id '_atom_sites_Cartn_transform.matrix' _definition.update 2012-12-11 _description.text ; Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. The 3 x 1 translation is defined in _atom_sites_Cartn_transform.vector. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| * ( y ) fractional + v| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ. ; _name.category_id atom_sites_Cartn_transform _name.object_id matrix _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3,3] loop_ _method.purpose _method.expression Evaluation ; With a as atom_sites_Cartn_transform _atom_sites_Cartn_transform.matrix = [[a.mat_11, a.mat_12, a.mat_13], [a.mat_21, a.mat_22, a.mat_23], [a.mat_31, a.mat_32, a.mat_33]] ; save_ save_atom_sites_Cartn_transform.mat_11 _definition.id '_atom_sites_Cartn_transform.mat_11' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_11' '_atom_sites_Cartn_tran_matrix_11' '_atom_sites.Cartn_transf_matrix[1][1]' _import.get [{"file":'templ_attr.cif',"save":'Cartn_matrix'}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_11 loop_ _method.purpose _method.expression Evaluation ; With l as cell_length With a as cell_angle With r as cell_reciprocal_angle _atom_sites_Cartn_transform.mat_11 = l.a*Sind(a.beta)*Sind(r.gamma) ; save_ save_atom_sites_Cartn_transform.mat_12 _definition.id '_atom_sites_Cartn_transform.mat_12' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_12' '_atom_sites_Cartn_tran_matrix_12' '_atom_sites.Cartn_transf_matrix[1][2]' _import.get [{"file":'templ_attr.cif',"save":'Cartn_matrix'}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_12 loop_ _method.purpose _method.expression Evaluation ; _atom_sites_Cartn_transform.mat_12 = 0. ; save_ save_atom_sites_Cartn_transform.mat_13 _definition.id '_atom_sites_Cartn_transform.mat_13' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_13' '_atom_sites_Cartn_tran_matrix_13' '_atom_sites.Cartn_transf_matrix[1][3]' _import.get [{"file":'templ_attr.cif',"save":'Cartn_matrix'}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_13 loop_ _method.purpose _method.expression Evaluation ; _atom_sites_Cartn_transform.mat_13 = 0. ; save_ save_atom_sites_Cartn_transform.mat_21 _definition.id '_atom_sites_Cartn_transform.mat_21' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_21' '_atom_sites_Cartn_tran_matrix_21' '_atom_sites.Cartn_transf_matrix[2][1]' _import.get [{"file":'templ_attr.cif',"save":'Cartn_matrix'}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_21 loop_ _method.purpose _method.expression Evaluation ; With l as cell_length With a as cell_angle With r as cell_reciprocal_angle _atom_sites_Cartn_transform.mat_21 = -l.a*Sind(a.beta)*Cosd(r.gamma) ; save_ save_atom_sites_Cartn_transform.mat_22 _definition.id '_atom_sites_Cartn_transform.mat_22' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_22' '_atom_sites_Cartn_tran_matrix_22' '_atom_sites.Cartn_transf_matrix[2][2]' _import.get [{"file":'templ_attr.cif',"save":'Cartn_matrix'}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_22 loop_ _method.purpose _method.expression Evaluation ; With a as cell_angle _atom_sites_Cartn_transform.mat_22 = _cell_length.b * Sind(a.alpha) ; save_ save_atom_sites_Cartn_transform.mat_23 _definition.id '_atom_sites_Cartn_transform.mat_23' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_23' '_atom_sites_Cartn_tran_matrix_23' '_atom_sites.Cartn_transf_matrix[2][3]' _import.get [{"file":'templ_attr.cif',"save":'Cartn_matrix'}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_23 loop_ _method.purpose _method.expression Evaluation ; _atom_sites_Cartn_transform.mat_23 = 0. ; save_ save_atom_sites_Cartn_transform.mat_31 _definition.id '_atom_sites_Cartn_transform.mat_31' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_31' '_atom_sites_Cartn_tran_matrix_31' '_atom_sites.Cartn_transf_matrix[3][1]' _import.get [{"file":'templ_attr.cif',"save":'Cartn_matrix'}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_31 loop_ _method.purpose _method.expression Evaluation ; With a as cell_angle _atom_sites_Cartn_transform.mat_31 = _cell_length.a * Cosd(a.beta) ; save_ save_atom_sites_Cartn_transform.mat_32 _definition.id '_atom_sites_Cartn_transform.mat_32' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_32' '_atom_sites_Cartn_tran_matrix_32' '_atom_sites.Cartn_transf_matrix[3][2]' _import.get [{"file":'templ_attr.cif',"save":'Cartn_matrix'}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_32 loop_ _method.purpose _method.expression Evaluation ; With a as cell_angle _atom_sites_Cartn_transform.mat_32 = _cell_length.b * Cosd(a.alpha) ; save_ save_atom_sites_Cartn_transform.mat_33 _definition.id '_atom_sites_Cartn_transform.mat_33' loop_ _alias.definition_id '_atom_sites_Cartn_transform.mat_33' '_atom_sites_Cartn_tran_matrix_33' '_atom_sites.Cartn_transf_matrix[3][3]' _import.get [{"file":'templ_attr.cif',"save":'Cartn_matrix'}] _name.category_id atom_sites_Cartn_transform _name.object_id mat_33 loop_ _method.purpose _method.expression Evaluation ; _atom_sites_Cartn_transform.mat_33 = _cell_length.c ; save_ save_atom_sites_Cartn_transform.vector _definition.id '_atom_sites_Cartn_transform.vector' loop_ _alias.definition_id '_atom_sites_Cartn_transform.vector' _definition.update 2012-11-20 _description.text ; The 3x1 translation is used with _atom_sites_Cartn_transform.matrix used to transform fractional coordinates to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform.axes. ; _name.category_id atom_sites_Cartn_transform _name.object_id vector _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With t as atom_sites_Cartn_transform _atom_sites_Cartn_transform.vector = [ t.vec_1, t.vec_2, t.vec_3 ] ; save_ save_atom_sites_Cartn_transform.vec_1 _definition.id '_atom_sites_Cartn_transform.vec_1' loop_ _alias.definition_id '_atom_sites_Cartn_transform.vec_1' '_atom_sites_Cartn_tran_vector_1' '_atom_sites.Cartn_transf_vector[1]' _import.get [{"file":'templ_attr.cif',"save":'Cartn_matrix'}] _name.category_id atom_sites_Cartn_transform _name.object_id vec_1 save_ save_atom_sites_Cartn_transform.vec_2 _definition.id '_atom_sites_Cartn_transform.vec_2' loop_ _alias.definition_id '_atom_sites_Cartn_transform.vec_2' '_atom_sites_Cartn_tran_vector_2' '_atom_sites.Cartn_transf_vector[2]' _import.get [{"file":'templ_attr.cif',"save":'Cartn_matrix'}] _name.category_id atom_sites_Cartn_transform _name.object_id vec_2 save_ save_atom_sites_Cartn_transform.vec_3 _definition.id '_atom_sites_Cartn_transform.vec_3' loop_ _alias.definition_id '_atom_sites_Cartn_transform.vec_3' '_atom_sites_Cartn_tran_vector_3' '_atom_sites.Cartn_transf_vector[3]' _import.get [{"file":'templ_attr.cif',"save":'Cartn_matrix'}] _name.category_id atom_sites_Cartn_transform _name.object_id vec_3 save_ save_ #------ close ATOM_SITES_CARTN_TRANSFORM category #---------------------------------------------------------------------------- save_ATOM_SITES_FRACT_TRANSFORM _definition.id ATOM_SITES_FRACT_TRANSFORM _definition.scope Category _definition.class Set _definition.update 2012-12-11 _description.text ; The CATEGORY of data items used to describe the matrix elements used to transform Cartesion coordinates into fractional coordinates of all atom sites in a crystal structure. ; _name.category_id ATOM_SITES _name.object_id ATOM_SITES_FRACT_TRANSFORM save_atom_sites_fract_transform.axes _definition.id '_atom_sites_fract_transform.axes' loop_ _alias.definition_id '_atom_sites_fract_transform.axes' '_atom_sites_fract_transform_axes' '_atom_sites.fract_transform_axes' _definition.update 2012-12-11 _description.text ; Description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites_fract_transform.matrix. ; _name.category_id atom_sites_fract_transform _name.object_id axes _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'a parallel to x; b in the plane of y & z' save_ save_atom_sites_fract_transform.matrix _definition.id '_atom_sites_fract_transform.matrix' loop_ _alias.definition_id '_atom_sites_fract_transform.matrix' _definition.update 2012-12-11 _description.text ; Matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. The 3 x 1 translation is defined in _atom_sites_fract_transform.vector. x' |11 12 13| x | 1 | ( y' )fractional = mat |21 22 23| * ( y ) Cartesian + vec| 2 | z' |31 32 33| z | 3 | The default transformation matrix uses Rollet's axial assignments with cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and b in plane YZ. ; _name.category_id atom_sites_fract_transform _name.object_id matrix _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3,3] loop_ _method.purpose _method.expression Evaluation ; With a as atom_sites_fract_transform _atom_sites_fract_transform.matrix = [[a.mat_11, a.mat_12, a.mat_13], [a.mat_21, a.mat_22, a.mat_23], [a.mat_31, a.mat_32, a.mat_33]] ; save_ save_atom_sites_fract_transform.mat_11 _definition.id '_atom_sites_fract_transform.mat_11' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_11' '_atom_sites_fract_tran_matrix_11' '_atom_sites.fract_transf_matrix[1][1]' _import.get [{"file":'templ_attr.cif',"save":'fract_matrix'}] _name.category_id atom_sites_fract_transform _name.object_id mat_11 save_ save_atom_sites_fract_transform.mat_12 _definition.id '_atom_sites_fract_transform.mat_12' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_12' '_atom_sites_fract_tran_matrix_12' '_atom_sites.fract_transf_matrix[1][2]' _import.get [{"file":'templ_attr.cif',"save":'fract_matrix'}] _name.category_id atom_sites_fract_transform _name.object_id mat_12 save_ save_atom_sites_fract_transform.mat_13 _definition.id '_atom_sites_fract_transform.mat_13' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_13' '_atom_sites_fract_tran_matrix_13' '_atom_sites.fract_transf_matrix[1][3]' _import.get [{"file":'templ_attr.cif',"save":'fract_matrix'}] _name.category_id atom_sites_fract_transform _name.object_id mat_13 save_ save_atom_sites_fract_transform.mat_21 _definition.id '_atom_sites_fract_transform.mat_21' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_21' '_atom_sites_fract_tran_matrix_21' '_atom_sites.fract_transf_matrix[2][1]' _import.get [{"file":'templ_attr.cif',"save":'fract_matrix'}] _name.category_id atom_sites_fract_transform _name.object_id mat_21 save_ save_atom_sites_fract_transform.mat_22 _definition.id '_atom_sites_fract_transform.mat_22' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_22' '_atom_sites_fract_tran_matrix_22' '_atom_sites.fract_transf_matrix[2][2]' _import.get [{"file":'templ_attr.cif',"save":'fract_matrix'}] _name.category_id atom_sites_fract_transform _name.object_id mat_22 save_ save_atom_sites_fract_transform.mat_23 _definition.id '_atom_sites_fract_transform.mat_23' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_23' '_atom_sites_fract_tran_matrix_23' '_atom_sites.fract_transf_matrix[2][3]' _import.get [{"file":'templ_attr.cif',"save":'fract_matrix'}] _name.category_id atom_sites_fract_transform _name.object_id mat_23 save_ save_atom_sites_fract_transform.mat_31 _definition.id '_atom_sites_fract_transform.mat_31' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_31' '_atom_sites_fract_tran_matrix_31' '_atom_sites.fract_transf_matrix[3][1]' _import.get [{"file":'templ_attr.cif',"save":'fract_matrix'}] _name.category_id atom_sites_fract_transform _name.object_id mat_31 save_ save_atom_sites_fract_transform.mat_32 _definition.id '_atom_sites_fract_transform.mat_32' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_32' '_atom_sites_fract_tran_matrix_32' '_atom_sites.fract_transf_matrix[3][2]' _import.get [{"file":'templ_attr.cif',"save":'fract_matrix'}] _name.category_id atom_sites_fract_transform _name.object_id mat_32 save_ save_atom_sites_fract_transform.mat_33 _definition.id '_atom_sites_fract_transform.mat_33' loop_ _alias.definition_id '_atom_sites_fract_transform.mat_33' '_atom_sites_fract_tran_matrix_33' '_atom_sites.fract_transf_matrix[3][3]' _import.get [{"file":'templ_attr.cif',"save":'fract_matrix'}] _name.category_id atom_sites_fract_transform _name.object_id mat_33 save_ save_atom_sites_fract_transform.vector _definition.id '_atom_sites_fract_transform.vector' loop_ _alias.definition_id '_atom_sites_fract_transform.vector' _definition.update 2012-11-20 _description.text ; The 3x1 translation is used with _atom_sites_fract_transform.matrix used to transform Cartesian coordinates to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_fract_transform.axes. ; _name.category_id atom_sites_fract_transform _name.object_id vector _type.purpose Measurand _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; With t as atom_sites_fract_transform _atom_sites_fract_transform.vector = [ t.vec_1, t.vec_2, t.vec_3 ] ; save_ save_atom_sites_fract_transform.vec_1 _definition.id '_atom_sites_fract_transform.vec_1' loop_ _alias.definition_id '_atom_sites_fract_transform.vec_1' '_atom_sites_fract_tran_vector_1' '_atom_sites.fract_transf_vector[1]' _import.get [{"file":'templ_attr.cif',"save":'fract_matrix'}] _name.category_id atom_sites_fract_transform _name.object_id vec_1 save_ save_atom_sites_fract_transform.vec_2 _definition.id '_atom_sites_fract_transform.vec_2' loop_ _alias.definition_id '_atom_sites_fract_transform.vec_2' '_atom_sites_fract_tran_vector_2' '_atom_sites.fract_transf_vector[2]' _import.get [{"file":'templ_attr.cif',"save":'fract_matrix'}] _name.category_id atom_sites_fract_transform _name.object_id vec_2 save_ save_atom_sites_fract_transform.vec_3 _definition.id '_atom_sites_fract_transform.vec_3' loop_ _alias.definition_id '_atom_sites_fract_transform.vec_3' '_atom_sites_fract_tran_vector_3' '_atom_sites.fract_transf_vector[3]' _import.get [{"file":'templ_attr.cif',"save":'fract_matrix'}] _name.category_id atom_sites_fract_transform _name.object_id vec_3 save_ save_ #------ close ATOM_SITES_FRACT_TRANSFORM category save_ #------ close ATOM_SITES category #============================================================================ save_ATOM_TYPE _definition.id ATOM_TYPE _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to describe atomic type information used in crystallographic structure studies. ; _name.category_id ATOM _name.object_id ATOM_TYPE _category.key_id '_atom_type.key' _category.key_list ['_atom_type.symbol'] loop_ _method.purpose _method.expression Evaluation ; typelist = List() Loop a as atom_site { type = AtomType ( a.label ) If( type not in typelist ) typelist ++= type } For type in typelist { atom_type(.symbol = type, .number_in_cell = '?' ) } ; save_atom_type.key _definition.id '_atom_type.key' loop_ _alias.definition_id '_atom_type.key' _definition.update 2012-11-20 _description.text ; Value is a unique key to a set of ATOM_TYPE items in a looped list. ; _name.category_id atom_type _name.object_id key _type.purpose Key _type.source Related _type.container Single _type.contents Implied loop_ _method.purpose _method.expression Definition ; _type.contents = Type_Contents(atom_type.symbol) ; Evaluation ; _atom_type.key = _atom_type.symbol ; save_ save_atom_type.analytical_mass_percent _definition.id '_atom_type.analytical_mass_percent' loop_ _alias.definition_id '_atom_type.analytical_mass_percent' '_atom_type_analytical_mass_%' '_atom_type.analytical_mass_%' _definition.update 2013-04-11 _description.text ; Mass percentage of this atom type derived from chemical analysis. ; _name.category_id atom_type _name.object_id analytical_mass_percent _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:100. _units.code none save_ save_atom_type.atomic_mass _definition.id '_atom_type.atomic_mass' loop_ _alias.definition_id '_atom_type.atomic_mass' _definition.update 2012-11-20 _description.text ; Mass of this atom type. ; _name.category_id atom_type _name.object_id atomic_mass _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _import.get [{"file":'templ_enum.cif',"save":'atomic_mass'}] _enumeration.def_index_id '_atom_type.symbol' _units.code dalton save_ save_atom_type.atomic_number _definition.id '_atom_type.atomic_number' loop_ _alias.definition_id '_atom_type.atomic_number' _definition.update 2012-11-20 _description.text ; Atomic number of this atom type. ; _name.category_id atom_type _name.object_id atomic_number _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _import.get [{"file":'templ_enum.cif',"save":'atomic_number'}] _enumeration.def_index_id '_atom_type.symbol' save_ save_atom_type.description _definition.id '_atom_type.description' loop_ _alias.definition_id '_atom_type.description' '_atom_type_description' _definition.update 2012-11-20 _description.text ; A description of the atom(s) designated by this atom type. In most cases this will be the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species. ; _name.category_id atom_type _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case deuterium '0.34Fe+0.66Ni' save_ save_atom_type.display_colour _definition.id '_atom_type.display_colour' loop_ _alias.definition_id '_atom_type.display_colour' _definition.update 2012-11-20 _description.text ; The display colour assigned to this atom type. Note that the possible colours are enumerated in the display_colour list category of items. ; _name.category_id atom_type _name.object_id display_colour _type.purpose State _type.source Assigned _type.container Single _type.contents Code _import.get [{"file":'templ_enum.cif',"save":'colour_rgb'}, {"file":'templ_enum.cif',"save":'colour_hue'}] _enumeration.def_index_id '_atom_type.symbol' save_ save_atom_type.electron_count _definition.id '_atom_type.electron_count' loop_ _alias.definition_id '_atom_type.electron_count' _definition.update 2012-11-20 _description.text ; Number of electrons in this atom type. ; _name.category_id atom_type _name.object_id electron_count _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _import.get [{"file":'templ_enum.cif',"save":'electron_count'}] _enumeration.def_index_id '_atom_type.symbol' _enumeration.range 1: save_ save_atom_type.element_symbol _definition.id '_atom_type.element_symbol' loop_ _alias.definition_id '_atom_type.element_symbol' _definition.update 2012-11-20 _description.text ; Element symbol for of this atom type. The default value is extracted from the ion-to-element enumeration_default list using the index value of atom_type.symbol. ; _name.category_id atom_type _name.object_id element_symbol _type.purpose State _type.source Assigned _type.container Single _type.contents Code _import.get [{"file":'templ_enum.cif',"save":'element_symbol'}, {"file":'templ_enum.cif',"save":'ion_to_element'}] _enumeration.def_index_id '_atom_type.symbol' save_ save_atom_type.number_in_cell _definition.id '_atom_type.number_in_cell' loop_ _alias.definition_id '_atom_type.number_in_cell' '_atom_type_number_in_cell' _definition.update 2013-01-28 _description.text ; Total number of atoms of this atom type in the unit cell. ; _name.category_id atom_type _name.object_id number_in_cell _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0: _units.code none loop_ _method.purpose _method.expression Evaluation ; With t as atom_type cnt = 0. Loop a as atom_site { if ( a.type_symbol == t.symbol ) { cnt += a.gt * a.site_symmetry_multiplicity } } _atom_type.number_in_cell = cnt ; save_ save_atom_type.oxidation_number _definition.id '_atom_type.oxidation_number' loop_ _alias.definition_id '_atom_type.oxidation_number' '_atom_type_oxidation_number' _definition.update 2012-11-20 _description.text ; Formal oxidation state of this atom type in the structure. ; _name.category_id atom_type _name.object_id oxidation_number _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range -8:8 _enumeration.default 0 save_ save_atom_type.radius_bond _definition.id '_atom_type.radius_bond' loop_ _alias.definition_id '_atom_type.radius_bond' '_atom_type_radius_bond' _definition.update 2012-11-20 _description.text ; The effective intra-molecular bonding radius of this atom type. ; _name.category_id atom_type _name.object_id radius_bond _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _import.get [{"file":'templ_enum.cif',"save":'radius_bond'}] _enumeration.def_index_id '_atom_type.symbol' _enumeration.range 0.0:5.0 _units.code angstroms save_ save_atom_type.radius_contact _definition.id '_atom_type.radius_contact' loop_ _alias.definition_id '_atom_type.radius_contact' '_atom_type_radius_contact' _definition.update 2012-11-20 _description.text ; The effective inter-molecular bonding radius of this atom type. ; _name.category_id atom_type _name.object_id radius_contact _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0:5.0 _units.code angstroms loop_ _method.purpose _method.expression Evaluation ; _atom_type.radius_contact = atom_type.radius_bond + 1.25 ; save_ save_atom_type.symbol _definition.id '_atom_type.symbol' loop_ _alias.definition_id '_atom_type.symbol' '_atom_type_symbol' _definition.update 2012-12-21 _description.text ; The identity of the atom specie(s) representing this atom type. Normally this code is the element symbol followed by the charge if there is one. The symbol may be composed of any character except an underline or a blank, with the proviso that digits designate an oxidation state and must be followed by a + or - character. ; _name.category_id atom_type _name.object_id symbol _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case Mg Cu2+ dummy FeNi save_ #============================================================================ save_ATOM_TYPE_SCAT _definition.id ATOM_TYPE_SCAT _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to describe atomic scattering information used in crystallographic structure studies. ; _name.category_id ATOM_TYPE _name.object_id ATOM_TYPE_SCAT _category.key_id '_atom_type_scat.key' _category.key_list ['_atom_type_scat.symbol'] save_atom_type_scat.key _definition.id '_atom_type_scat.key' loop_ _alias.definition_id '_atom_type_scat.key' _definition.update 2012-11-20 _description.text ; Value is a unique key to a set of ATOM_TYPE_SCAT items in a looped list. This list may be joined with the ATOM_TYPE list. ; _name.category_id atom_type_scat _name.object_id key _type.purpose Key _type.source Related _type.container Single _type.contents Implied loop_ _method.purpose _method.expression Definition ; _type.contents = Type_Contents(atom_type_scat.symbol) ; Evaluation ; _atom_type_scat.key = _atom_type_scat.symbol ; save_ save_atom_type_scat.Cromer_Mann_coeffs _definition.id '_atom_type_scat.Cromer_Mann_coeffs' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_coeffs' _definition.update 2012-11-20 _description.text ; The set of Cromer-Mann coefficients for generating X-ray scattering factors. [ a1, b1, a2, b2, a3, b3, a4, b4, c] Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.4 ; _name.category_id atom_type_scat _name.object_id Cromer_Mann_coeffs _type.purpose Number _type.source Derived _type.container List _type.contents Real _type.dimension [9] _units.code none loop_ _method.purpose _method.expression Evaluation ; With t as atom_type_scat _atom_type_scat.Cromer_Mann_coeffs = [ t.Cromer_Mann_c, t.Cromer_Mann_a1, t.Cromer_Mann_b1, t.Cromer_Mann_a2, t.Cromer_Mann_b2, t.Cromer_Mann_a3, t.Cromer_Mann_b3, t.Cromer_Mann_a4, t.Cromer_Mann_b4 ] ; save_ save_atom_type_scat.Cromer_Mann_a1 _definition.id '_atom_type_scat.Cromer_Mann_a1' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_a1' '_atom_type_scat_Cromer_Mann_a1' '_atom_type.scat_Cromer_Mann_a1' _import.get [{"file":'templ_attr.cif',"save":'Cromer_Mann_coeff'}, {"file":'templ_enum.cif',"save":'Cromer_Mann_a1'}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_a1 save_ save_atom_type_scat.Cromer_Mann_a2 _definition.id '_atom_type_scat.Cromer_Mann_a2' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_a2' '_atom_type_scat_Cromer_Mann_a2' '_atom_type.scat_Cromer_Mann_a2' _import.get [{"file":'templ_attr.cif',"save":'Cromer_Mann_coeff'}, {"file":'templ_enum.cif',"save":'Cromer_Mann_a2'}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_a2 save_ save_atom_type_scat.Cromer_Mann_a3 _definition.id '_atom_type_scat.Cromer_Mann_a3' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_a3' '_atom_type_scat_Cromer_Mann_a3' '_atom_type.scat_Cromer_Mann_a3' _import.get [{"file":'templ_attr.cif',"save":'Cromer_Mann_coeff'}, {"file":'templ_enum.cif',"save":'Cromer_Mann_a3'}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_a3 save_ save_atom_type_scat.Cromer_Mann_a4 _definition.id '_atom_type_scat.Cromer_Mann_a4' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_a4' '_atom_type_scat_Cromer_Mann_a4' '_atom_type.scat_Cromer_Mann_a4' _import.get [{"file":'templ_attr.cif',"save":'Cromer_Mann_coeff'}, {"file":'templ_enum.cif',"save":'Cromer_Mann_a4'}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_a4 save_ save_atom_type_scat.Cromer_Mann_b1 _definition.id '_atom_type_scat.Cromer_Mann_b1' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_b1' '_atom_type_scat_Cromer_Mann_b1' '_atom_type.scat_Cromer_Mann_b1' _import.get [{"file":'templ_attr.cif',"save":'Cromer_Mann_coeff'}, {"file":'templ_enum.cif',"save":'Cromer_Mann_b1'}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_b1 save_ save_atom_type_scat.Cromer_Mann_b2 _definition.id '_atom_type_scat.Cromer_Mann_b2' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_b2' '_atom_type_scat_Cromer_Mann_b2' '_atom_type.scat_Cromer_Mann_b2' _import.get [{"file":'templ_attr.cif',"save":'Cromer_Mann_coeff'}, {"file":'templ_enum.cif',"save":'Cromer_Mann_b2'}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_b2 save_ save_atom_type_scat.Cromer_Mann_b3 _definition.id '_atom_type_scat.Cromer_Mann_b3' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_b3' '_atom_type_scat_Cromer_Mann_b3' '_atom_type.scat_Cromer_Mann_b3' _import.get [{"file":'templ_attr.cif',"save":'Cromer_Mann_coeff'}, {"file":'templ_enum.cif',"save":'Cromer_Mann_b3'}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_b3 save_ save_atom_type_scat.Cromer_Mann_b4 _definition.id '_atom_type_scat.Cromer_Mann_b4' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_b4' '_atom_type_scat_Cromer_Mann_b4' '_atom_type.scat_Cromer_Mann_b4' _import.get [{"file":'templ_attr.cif',"save":'Cromer_Mann_coeff'}, {"file":'templ_enum.cif',"save":'Cromer_Mann_b4'}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_b4 save_ save_atom_type_scat.Cromer_Mann_c _definition.id '_atom_type_scat.Cromer_Mann_c' loop_ _alias.definition_id '_atom_type_scat.Cromer_Mann_c' '_atom_type_scat_Cromer_Mann_c' '_atom_type.scat_Cromer_Mann_c' _import.get [{"file":'templ_attr.cif',"save":'Cromer_Mann_coeff'}, {"file":'templ_enum.cif',"save":'Cromer_Mann_c'}] _name.category_id atom_type_scat _name.object_id Cromer_Mann_c save_ save_atom_type_scat.dispersion _definition.id '_atom_type_scat.dispersion' loop_ _alias.definition_id '_atom_type_scat.dispersion' _definition.update 2013-04-28 _description.text ; The anomalous dispersion scattering factor in its complex form for this atom type and radiation by _diffrn_radiation_wavelength.value ; _name.category_id atom_type_scat _name.object_id dispersion _type.purpose Number _type.source Derived _type.container Single _type.contents Complex _enumeration.default 0.0 _units.code none loop_ _method.purpose _method.expression Evaluation ; With s as atom_type_scat d = Complex( s.dispersion_real, s.dispersion_imag ) if(_reflns.apply_dispersion_to_Fcalc == 'no') d = 0. _atom_type_scat.dispersion = d ; save_ save_atom_type_scat.dispersion_imag _definition.id '_atom_type_scat.dispersion_imag' loop_ _alias.definition_id '_atom_type_scat.dispersion_imag' '_atom_type_scat_dispersion_imag' '_atom_type.scat_dispersion_imag' _definition.update 2012-11-20 _description.text ; The imaginary component of the anomalous dispersion scattering factors for this atom type and radiation by _diffrn_radiation_wavelength.value ; _name.category_id atom_type_scat _name.object_id dispersion_imag _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code none loop_ _method.purpose _method.expression Evaluation ; With q as atom_type_scat If ( _diffrn_radiation.type[0:2] == 'Cu' ) a = q.dispersion_imag_cu If ( _diffrn_radiation.type[0:2] == 'Mo' ) a = q.dispersion_imag_mo _atom_type_scat.dispersion_imag = a ; save_ save_atom_type_scat.dispersion_imag_cu _definition.id '_atom_type_scat.dispersion_imag_cu' loop_ _alias.definition_id '_atom_type_scat.dispersion_imag_cu' _definition.update 2012-11-20 _description.text ; The imaginary component of the anomalous dispersion scattering factors for this atom type and Cu K alpha radiation ; _name.category_id atom_type_scat _name.object_id dispersion_imag_cu _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _import.get [{"file":'templ_enum.cif',"save":'dispersion_imag_cu'}] _enumeration.def_index_id '_atom_type.symbol' _units.code none save_ save_atom_type_scat.dispersion_imag_mo _definition.id '_atom_type_scat.dispersion_imag_mo' loop_ _alias.definition_id '_atom_type_scat.dispersion_imag_mo' _definition.update 2012-11-20 _description.text ; The imaginary component of the anomalous dispersion scattering factors for this atom type and Mo K alpha radiation ; _name.category_id atom_type_scat _name.object_id dispersion_imag_mo _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _import.get [{"file":'templ_enum.cif',"save":'dispersion_imag_mo'}] _enumeration.def_index_id '_atom_type.symbol' _units.code none save_ save_atom_type_scat.dispersion_real _definition.id '_atom_type_scat.dispersion_real' loop_ _alias.definition_id '_atom_type_scat.dispersion_real' '_atom_type_scat_dispersion_real' '_atom_type.scat_dispersion_real' _definition.update 2012-11-20 _description.text ; The real component of the anomalous dispersion scattering factors for this atom type and radiation by _diffrn_radiation_wavelength.value ; _name.category_id atom_type_scat _name.object_id dispersion_real _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code none loop_ _method.purpose _method.expression Evaluation ; With q as atom_type_scat If ( _diffrn_radiation.type[0:2] == 'Cu' ) a = q.dispersion_real_cu If ( _diffrn_radiation.type[0:2] == 'Mo' ) a = q.dispersion_real_mo _atom_type_scat.dispersion_real = a ; _enumeration.default 0.0 save_ save_atom_type_scat.dispersion_real_cu _definition.id '_atom_type_scat.dispersion_real_cu' loop_ _alias.definition_id '_atom_type_scat.dispersion_real_cu' _definition.update 2012-11-20 _description.text ; The real component of the anomalous dispersion scattering factors for this atom type and Cu K alpha radiation ; _name.category_id atom_type_scat _name.object_id dispersion_real_cu _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _import.get [{"file":'templ_enum.cif',"save":'dispersion_real_cu'}] _enumeration.def_index_id '_atom_type.symbol' _units.code none save_ save_atom_type_scat.dispersion_real_mo _definition.id '_atom_type_scat.dispersion_real_mo' loop_ _alias.definition_id '_atom_type_scat.dispersion_real_mo' _definition.update 2012-11-20 _description.text ; The real component of the anomalous dispersion scattering factors for this atom type and Mo K alpha radiation ; _name.category_id atom_type_scat _name.object_id dispersion_real_mo _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _import.get [{"file":'templ_enum.cif',"save":'dispersion_real_mo'}] _enumeration.def_index_id '_atom_type.symbol' _units.code none save_ save_atom_type_scat.dispersion_source _definition.id '_atom_type_scat.dispersion_source' loop_ _alias.definition_id '_atom_type_scat.dispersion_source' '_atom_type_scat_dispersion_source' '_atom_type.scat_dispersion_source' _definition.update 2012-11-20 _description.text ; Reference to source of real and imaginary dispersion corrections for scattering factors used for this atom type. ; _name.category_id atom_type_scat _name.object_id dispersion_source _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'International Tables Vol. IV Table 2.3.1' save_ save_atom_type_scat.hi_ang_Fox_coeffs _definition.id '_atom_type_scat.hi_ang_Fox_coeffs' loop_ _alias.definition_id '_atom_type_scat.hi_ang_Fox_coeffs' _definition.update 2012-11-30 _description.text ; The set of Fox et al. coefficients for generating high angle X-ray scattering factors. [ c0, c1, c2, c3 ] Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5 ; _name.category_id atom_type_scat _name.object_id hi_ang_Fox_coeffs _type.purpose Number _type.source Derived _type.container List _type.contents Real _type.dimension [4] _units.code none loop_ _method.purpose _method.expression Evaluation ; With t as atom_type_scat _atom_type_scat.hi_ang_Fox_coeffs = \ [t.hi_ang_Fox_c0,t.hi_ang_Fox_c1,t.hi_ang_Fox_c2,t.hi_ang_Fox_c3] ; save_ save_atom_type_scat.hi_ang_Fox_c0 _definition.id '_atom_type_scat.hi_ang_Fox_c0' loop_ _alias.definition_id '_atom_type_scat.hi_ang_Fox_c0' _import.get [{"file":'templ_attr.cif',"save":'hi_ang_Fox_coeffs'}, {"file":'templ_enum.cif',"save":'hi_ang_Fox_c0'}] _name.category_id atom_type_scat _name.object_id hi_ang_Fox_c0 save_ save_atom_type_scat.hi_ang_Fox_c1 _definition.id '_atom_type_scat.hi_ang_Fox_c1' loop_ _alias.definition_id '_atom_type_scat.hi_ang_Fox_c1' _import.get [{"file":'templ_attr.cif',"save":'hi_ang_Fox_coeffs'}, {"file":'templ_enum.cif',"save":'hi_ang_Fox_c1'}] _name.category_id atom_type_scat _name.object_id hi_ang_Fox_c1 save_ save_atom_type_scat.hi_ang_Fox_c2 _definition.id '_atom_type_scat.hi_ang_Fox_c2' loop_ _alias.definition_id '_atom_type_scat.hi_ang_Fox_c2' _import.get [{"file":'templ_attr.cif',"save":'hi_ang_Fox_coeffs'}, {"file":'templ_enum.cif',"save":'hi_ang_Fox_c2'}] _name.category_id atom_type_scat _name.object_id hi_ang_Fox_c2 save_ save_atom_type_scat.hi_ang_Fox_c3 _definition.id '_atom_type_scat.hi_ang_Fox_c3' loop_ _alias.definition_id '_atom_type_scat.hi_ang_Fox_c3' _import.get [{"file":'templ_attr.cif',"save":'hi_ang_Fox_coeffs'}, {"file":'templ_enum.cif',"save":'hi_ang_Fox_c3'}] _name.category_id atom_type_scat _name.object_id hi_ang_Fox_c3 save_ save_atom_type_scat.length_neutron _definition.id '_atom_type_scat.length_neutron' loop_ _alias.definition_id '_atom_type_scat.length_neutron' '_atom_type_scat_length_neutron' '_atom_type.scat_length_neutron' _definition.update 2012-11-20 _description.text ; The bound coherent scattering length for the atom type at the isotopic composition used for the diffraction experiment. ; _name.category_id atom_type_scat _name.object_id length_neutron _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.default 0.0 _units.code femtometres save_ save_atom_type_scat.source _definition.id '_atom_type_scat.source' loop_ _alias.definition_id '_atom_type_scat.source' '_atom_type_scat_source' '_atom_type.scat_source' _definition.update 2012-11-20 _description.text ; Reference to source of scattering factors used for this atom type. ; _name.category_id atom_type_scat _name.object_id source _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'International Tables Vol. IV Table 2.4.6B' save_ save_atom_type_scat.symbol _definition.id '_atom_type_scat.symbol' loop_ _alias.definition_id '_atom_type_scat.symbol' '_atom_type_scat_symbol' _definition.update 2013-01-23 _description.text ; The identity of the atom specie(s) representing this atom type. See _atom_type.symbol for further details. ; _name.category_id atom_type_scat _name.object_id symbol _name.linked_item_id '_atom_type.symbol' _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_atom_type_scat.versus_stol_list _definition.id '_atom_type_scat.versus_stol_list' loop_ _alias.definition_id '_atom_type_scat.versus_stol_list' '_atom_type_scat_versus_stol_list' '_atom_type.scat_versus_stol_list' _definition.update 2013-04-17 _description.text ; List of scattering factors as a function of sin theta on lambda. List has the form ['':'', ....] in increments of 0.01, increasing from 0.0. ; _name.category_id atom_type_scat _name.object_id versus_stol_list _type.purpose Number _type.source Assigned _type.container List _type.contents 'List(Real,Real)' _type.dimension [] _units.code none save_ save_ #------ close ATOM_TYPE_SCAT category save_ #------ close ATOM_TYPE category save_ #------ close ATOM category #============================================================================ save_REFINE _definition.id REFINE _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items used to specify information about the refinement of the structural model. ; _name.category_id STRUCTURE _name.object_id REFINE save_refine.special_details _definition.id '_refine.special_details' loop_ _alias.definition_id '_refine.special_details' '_refine_special_details' '_refine.details' _definition.update 2012-11-20 _description.text ; Details of the refinement not specified by other data items. ; _name.category_id refine _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ #---------------------------------------------------------------------------- save_REFINE_DIFF _definition.id REFINE_DIFF _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items which specify the electron density limits in a difference Fourier map after the structure has been refined. The rms value is with respect to the arithmetic mean density, and is derived from summations over each grid point in the asymmetric unit of the cell. ; _name.category_id REFINE _name.object_id REFINE_DIFF save_refine_diff.density_max _definition.id '_refine_diff.density_max' loop_ _alias.definition_id '_refine_diff.density_max' '_refine_diff_density_max' '_refine.diff_density_max' _definition.update 2012-11-20 _description.text ; Maximum density value in a difference Fourier map. ; _name.category_id refine_diff _name.object_id density_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -100.: loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refine_diff.density_max_su _definition.id '_refine_diff.density_max_su' loop_ _alias.definition_id '_refine_diff.density_max_su' '_refine_diff_density_max_su' '_refine.diff_density_max_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the Maximum density value in a difference Fourier map. ; _name.category_id refine_diff _name.object_id density_max_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real save_ save_refine_diff.density_min _definition.id '_refine_diff.density_min' loop_ _alias.definition_id '_refine_diff.density_min' '_refine_diff_density_min' '_refine.diff_density_min' _definition.update 2012-11-20 _description.text ; Miniumum density value in a difference Fourier map. ; _name.category_id refine_diff _name.object_id density_min _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range :100. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refine_diff.density_min_su _definition.id '_refine_diff.density_min_su' loop_ _alias.definition_id '_refine_diff.density_min_su' '_refine_diff_density_min_su' '_refine.diff_density_min_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the Miniumum density value in a difference Fourier map. ; _name.category_id refine_diff _name.object_id density_min_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real save_ save_refine_diff.density_rms _definition.id '_refine_diff.density_rms' loop_ _alias.definition_id '_refine_diff.density_rms' '_refine_diff_density_rms' '_refine.diff_density_rms' _definition.update 2012-11-20 _description.text ; Root mean square density value in a difference Fourier map. This value is measured with respect to the arithmetic mean density and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of *_min and *_max values, and also for defining suitable contour levels. ; _name.category_id refine_diff _name.object_id density_rms _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -100.:100. loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refine_diff.density_rms_su _definition.id '_refine_diff.density_rms_su' loop_ _alias.definition_id '_refine_diff.density_rms_su' '_refine_diff_density_rms_su' '_refine.diff_density_rms_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the Root mean square density value in a difference Fourier map. ; _name.category_id refine_diff _name.object_id density_rms_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real save_ save_ #------ close REFINE_DIFF category #---------------------------------------------------------------------------- save_REFINE_LS _definition.id REFINE_LS _definition.scope Category _definition.class Set _definition.update 2012-11-20 _description.text ; The CATEGORY of data items used to specify information about the refinement of the structural model. ; _name.category_id REFINE _name.object_id REFINE_LS save_refine_ls.abs_structure_details _definition.id '_refine_ls.abs_structure_details' loop_ _alias.definition_id '_refine_ls.abs_structure_details' '_refine_ls_abs_structure_details' '_refine.ls_abs_structure_details' _definition.update 2012-11-20 _description.text ; Details on the absolute structure and how it was determined. ; _name.category_id refine_ls _name.object_id abs_structure_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_refine_ls.abs_structure_Flack _definition.id '_refine_ls.abs_structure_Flack' loop_ _alias.definition_id '_refine_ls.abs_structure_Flack' '_refine_ls_abs_structure_Flack' '_refine.ls_abs_structure_Flack' _definition.update 2012-11-20 _description.text ; The measure of absolute structure as defined by Flack (1983). For centrosymmetric structures, the only permitted value, if the data name is present, is 'inapplicable', represented by '.' . For noncentrosymmetric structures, the value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration.range of 0.0:1.0 is correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881. ; _name.category_id refine_ls _name.object_id abs_structure_Flack _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:1.0 _units.code none save_ save_refine_ls.abs_structure_Flack_su _definition.id '_refine_ls.abs_structure_Flack_su' loop_ _alias.definition_id '_refine_ls.abs_structure_Flack_su' '_refine_ls_abs_structure_Flack_su' '_refine.ls_abs_structure_Flack_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the The measure of absolute structure as defined by Flack (1983). ; _name.category_id refine_ls _name.object_id abs_structure_Flack_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real save_ save_refine_ls.abs_structure_Rogers _definition.id '_refine_ls.abs_structure_Rogers' loop_ _alias.definition_id '_refine_ls.abs_structure_Rogers' '_refine_ls_abs_structure_Rogers' '_refine.ls_abs_structure_Rogers' _definition.update 2012-11-20 _description.text ; The measure of absolute structure as defined by Rogers (1981). The value must lie in the 99.97% Gaussian confidence interval -1 -3u =< \h =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration.range of -1.0:1.0 is correctly interpreted as meaning (-1.0 - 3u) =< \h =< (1.0 + 3u). Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741. ; _name.category_id refine_ls _name.object_id abs_structure_Rogers _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -1.0:1.0 _units.code none save_ save_refine_ls.abs_structure_Rogers_su _definition.id '_refine_ls.abs_structure_Rogers_su' loop_ _alias.definition_id '_refine_ls.abs_structure_Rogers_su' '_refine_ls_abs_structure_Rogers_su' '_refine.ls_abs_structure_Rogers_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the The measure of absolute structure as defined by Rogers (1981). ; _name.category_id refine_ls _name.object_id abs_structure_Rogers_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real save_ save_refine_ls.d_res_high _definition.id '_refine_ls.d_res_high' loop_ _alias.definition_id '_refine_ls.d_res_high' '_refine_ls_d_res_high' '_refine.ls_d_res_high' _definition.update 2012-11-20 _description.text ; Highest resolution for the reflections used in refinement. This corresponds to the smallest interpanar d value. ; _name.category_id refine_ls _name.object_id d_res_high _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_refine_ls.d_res_low _definition.id '_refine_ls.d_res_low' loop_ _alias.definition_id '_refine_ls.d_res_low' '_refine_ls_d_res_low' '_refine.ls_d_res_low' _definition.update 2012-11-20 _description.text ; Lowest resolution for the reflections used in refinement. This corresponds to the largest interpanar d value. ; _name.category_id refine_ls _name.object_id d_res_low _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_refine_ls.extinction_coef _definition.id '_refine_ls.extinction_coef' loop_ _alias.definition_id '_refine_ls.extinction_coef' '_refine_ls_extinction_coef' '_refine.ls_extinction_coef' _definition.update 2012-11-20 _description.text ; The extinction coefficient used to calculate the correction factor applied to the structure-factor data. The nature of the extinction coefficient is given in the definitions of _refine_ls.extinction_expression and _refine_ls.extinction_method. For the 'Zachariasen' method it is the r* value; for the 'Becker-Coppens type 1 isotropic' method it is the 'g' value. For 'Becker-Coppens type 2 isotropic' corrections it is the 'rho' value. Note that the magnitude of these values is usually of the order of 10000. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-147, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. ; _name.category_id refine_ls _name.object_id extinction_coef _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code none loop_ _description_example.case _description_example.detail 3472(52) 'Zachariasen coefficient r* = 0.347(5)e+04' save_ save_refine_ls.extinction_coef_su _definition.id '_refine_ls.extinction_coef_su' loop_ _alias.definition_id '_refine_ls.extinction_coef_su' '_refine_ls_extinction_coef_su' '_refine.ls_extinction_coef_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the extinction coefficient ; _name.category_id refine_ls _name.object_id extinction_coef_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.: _units.code none save_ save_refine_ls.extinction_expression _definition.id '_refine_ls.extinction_expression' loop_ _alias.definition_id '_refine_ls.extinction_expression' '_refine_ls_extinction_expression' '_refine.ls_extinction_expression' _definition.update 2012-11-20 _description.text ; Description of or reference to the extinction-correction equation used to apply the data item _refine_ls.extinction_coef. This information should be sufficient to reproduce the extinction- correction factors applied to the structure factors. ; _name.category_id refine_ls _name.object_id extinction_expression _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case _description_example.detail 'Larson approach' ; Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard. ; save_ save_refine_ls.extinction_method _definition.id '_refine_ls.extinction_method' loop_ _alias.definition_id '_refine_ls.extinction_method' '_refine_ls_extinction_method' '_refine.ls_extinction_method' _definition.update 2012-11-20 _description.text ; Description of the extinction correction method applied with the data item _refine_ls.extinction_coef. This description should include information about the correction method, either 'Becker- Coppens' or 'Zachariasen'. The latter is sometimes referred to as the 'Larson' method even though it employs Zachariasen's formula. The Becker-Coppens procedure is referred to as 'type 1' when correcting secondary extinction dominated by the mosaic spread; as 'type 2' when secondary extinction is dominated by particle size and includes a primary extinction component; and as 'mixed' when there are types 1 and 2. For the Becker-Coppens method it is also necessary to set the mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the nature of the extinction as 'isotropic' or 'anisotropic'. Note that if either the 'mixed' or 'anisotropic' corrections are applied the multiple coefficients cannot be contained in the _refine_ls.extinction_coef and must be listed in *.special_details. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. ; _name.category_id refine_ls _name.object_id extinction_method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case Zachariasen 'B-C type 2 Gaussian isotropic' save_ save_refine_ls.F_calc_details _definition.id '_refine_ls.F_calc_details' loop_ _alias.definition_id '_refine_ls.F_calc_details' '_refine_ls_F_calc_details' _definition.update 2013-01-21 _description.text ; Details concerning the evaluation of the structure factors using the expression given in _refine_ls.F_calc_formula. ; _name.category_id refine_ls _name.object_id F_calc_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Gaussian integration using 16 points' ''' Bessel functions expansion up to 5th order. estimated accuracy of Bessel function better than 0.001 electrons''' save_ save_refine_ls.F_calc_formula _definition.id '_refine_ls.F_calc_formula' loop_ _alias.definition_id '_refine_ls.F_calc_formula' '_refine_ls_F_calc_formula' _definition.update 2013-01-23 _description.text ; Analytical expression used to calculate the structure factors. ; _name.category_id refine_ls _name.object_id F_calc_formula _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_refine_ls.F_calc_precision _definition.id '_refine_ls.F_calc_precision' loop_ _alias.definition_id '_refine_ls.F_calc_precision' '_refine_ls_F_calc_precision' _definition.update 2013-01-21 _description.text ; Estimate of the precision resulting from the numerical approximations made during the evaluation of the structure factors using the expression _refine_ls.F_calc_formula following the method outlined in _refine_ls.F_calc_details. ; _name.category_id refine_ls _name.object_id F_calc_precision _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: loop_ _method.purpose _method.expression Definition ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refine_ls.goodness_of_fit_all _definition.id '_refine_ls.goodness_of_fit_all' loop_ _alias.definition_id '_refine_ls.goodness_of_fit_all' '_refine_ls_goodness_of_fit_all' '_refine.ls_goodness_of_fit_all' _definition.update 2012-11-20 _description.text ; Least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least squares. { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ S = { ------------------------------------ } { Nref - Nparam } Y(meas) = the measured coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id goodness_of_fit_all _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.goodness_of_fit_all_su _definition.id '_refine_ls.goodness_of_fit_all_su' loop_ _alias.definition_id '_refine_ls.goodness_of_fit_all_su' '_refine_ls_goodness_of_fit_all_su' '_refine.ls_goodness_of_fit_all_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the Least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement. ; _name.category_id refine_ls _name.object_id goodness_of_fit_all_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.goodness_of_fit_gt _definition.id '_refine_ls.goodness_of_fit_gt' loop_ _alias.definition_id '_refine_ls.goodness_of_fit_gt' '_refine_ls_goodness_of_fit_gt' '_refine_ls_goodness_of_fit_obs' '_refine.ls_goodness_of_fit_obs' '_refine.ls_goodness_of_fit_gt' _definition.update 2012-11-20 _description.text ; Least-squares goodness-of-fit parameter S for significantly intense reflections, (i.e. 'observed' reflections with values greater-than the threshold set in _reflns.threshold_expression), after the final cycle. Ideally, account should be taken of parameters restrained in the least-squares refinement. { sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ S = { --------------------------------------- } { Nref - Nparam } Y(meas_gt) = the 'observed' coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id goodness_of_fit_gt _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.goodness_of_fit_gt_su _definition.id '_refine_ls.goodness_of_fit_gt_su' loop_ _alias.definition_id '_refine_ls.goodness_of_fit_gt_su' '_refine_ls_goodness_of_fit_gt_su' '_refine.ls_goodness_of_fit_gt_esd' '_refine.ls_goodness_of_fit_obs_esd' _definition.update 2012-11-20 _description.text ; Standard Uncertainty of the Least-squares goodness-of-fit parameter S for gt reflections after the final cycle of refinement. ; _name.category_id refine_ls _name.object_id goodness_of_fit_gt_su _type.purpose SU _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.goodness_of_fit_ref _definition.id '_refine_ls.goodness_of_fit_ref' loop_ _alias.definition_id '_refine_ls.goodness_of_fit_ref' '_refine_ls_goodness_of_fit_ref' '_refine.ls_goodness_of_fit_ref' _definition.update 2012-11-20 _description.text ; Least-squares goodness-of-fit parameter S for those reflections included in the final cycle of refinement. Account should be taken of restrained parameters. { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ S = { ------------------------------------ } { Nref - Nparam } Y(meas) = the measured coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id goodness_of_fit_ref _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.hydrogen_treatment _definition.id '_refine_ls.hydrogen_treatment' loop_ _alias.definition_id '_refine_ls.hydrogen_treatment' '_refine_ls_hydrogen_treatment' '_refine.ls_hydrogen_treatment' _definition.update 2012-11-20 _description.text ; Code identifying how hydrogen atoms were treated in the refinement. ; _name.category_id refine_ls _name.object_id hydrogen_treatment _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail refall 'refined all H-atom parameters' refxyz 'refined H-atom coordinates only' refU 'refined H-atom U's only' noref 'no refinement of H-atom parameters' constr 'H-atom parameters constrained' hetero '''H-atom parameters constrained for H on C, all H-atom parameters refined for H on heteroatoms''' heteroxyz '''H-atom parameters constrained for H on C, refined H-atom coordinates only for H on heteroatoms''' heteroU '''H-atom parameters constrained for H on C, refined H-atom U's only for H on heteroatoms''' heteronoref '''H-atom parameters constrained for H on C, no refinement of H-atom parameters for H on heteroatoms''' hetero-mixed '''H-atom parameters constrained for H on C and some heteroatoms, all H-atom parameters refined for H on remaining heteroatoms''' heteroxyz-mixed '''H-atom parameters constrained for H on C and some heteroatoms, refined H-atom coordinates only for H on remaining heteroatoms''' heteroU-mixed '''H-atom parameters constrained for H on C and some heteroatoms, refined H-atom U's only for H on remaining heteroatoms''' heteronoref-mixed '''H-atom parameters constrained for H on C and some heteroatoms, no refinement of H-atom parameters for H on remaining heteroatoms''' mixed 'some constrained, some independent' undef 'H-atom parameters not defined' _enumeration.default undef save_ save_refine_ls.matrix_type _definition.id '_refine_ls.matrix_type' loop_ _alias.definition_id '_refine_ls.matrix_type' '_refine_ls_matrix_type' '_refine.ls_matrix_type' _definition.update 2012-11-20 _description.text ; Code identifying the matrix type used for least-squares derivatives. ; _name.category_id refine_ls _name.object_id matrix_type _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail full 'full' fullcycle 'full with fixed elements per cycle' atomblock 'block diagonal per atom' userblock 'user-defined blocks' diagonal 'diagonal elements only' sparse 'selected elements only' _enumeration.default full save_ save_refine_ls.number_constraints _definition.id '_refine_ls.number_constraints' loop_ _alias.definition_id '_refine_ls.number_constraints' '_refine_ls_number_constraints' '_refine.ls_number_constraints' _definition.update 2012-11-20 _description.text ; Number of constrained (non-refined or dependent) parameters in the least-squares process. These may be due to symmetry or any other constraint process (e.g. rigid-body refinement). See also _atom_site.constraints and _atom_site.refinement_flags. A general description of constraints may appear in _refine.special_details. ; _name.category_id refine_ls _name.object_id number_constraints _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: _enumeration.default 0 save_ save_refine_ls.number_parameters _definition.id '_refine_ls.number_parameters' loop_ _alias.definition_id '_refine_ls.number_parameters' '_refine_ls_number_parameters' '_refine.ls_number_parameters' _definition.update 2012-11-20 _description.text ; Number of parameters refined in the least-squares process. If possible this number should include the restrained parameters. The restrained parameters are distinct from the constrained parameters (where one or more parameters are linearly dependent on the refined value of another). Least-squares restraints often depend on geometry or energy considerations and this makes their direct contribution to this number, and to the goodness-of-fit calculation, difficult to assess. ; _name.category_id refine_ls _name.object_id number_parameters _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: save_ save_refine_ls.number_reflns _definition.id '_refine_ls.number_reflns' loop_ _alias.definition_id '_refine_ls.number_reflns' '_refine_ls_number_reflns' '_refine.ls_number_reflns_all' _definition.update 2012-11-20 _description.text ; Number of unique reflections used in the least-squares refinement. ; _name.category_id refine_ls _name.object_id number_reflns _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 1: save_ save_refine_ls.number_reflns_gt _definition.id '_refine_ls.number_reflns_gt' loop_ _alias.definition_id '_refine_ls.number_reflns_gt' '_refine_ls_number_reflns_gt' '_refine.ls_number_reflns_obs' _definition.update 2012-11-20 _description.text ; The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. ; _name.category_id refine_ls _name.object_id number_reflns_gt _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 1: save_ save_refine_ls.number_restraints _definition.id '_refine_ls.number_restraints' loop_ _alias.definition_id '_refine_ls.number_restraints' '_refine_ls_number_restraints' '_refine.ls_number_restraints' _definition.update 2012-11-20 _description.text ; Number of restrained parameters in the least-squares refinement. These parameters do not directly dependent on another refined parameter. Often restrained parameters involve geometry or energy dependencies. See also _atom_site.constraints and _atom_site.refinement_flags. A description of refinement constraints may appear in _refine.special_details. ; _name.category_id refine_ls _name.object_id number_restraints _type.purpose Number _type.source Recorded _type.container Single _type.contents Count _enumeration.range 0: save_ save_refine_ls.R_factor_all _definition.id '_refine_ls.R_factor_all' loop_ _alias.definition_id '_refine_ls.R_factor_all' '_refine_ls_R_factor_all' '_refine.ls_R_factor_all' _definition.update 2014-04-17 _description.text ; Residual factor for all reflections satisfying the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is the conventional R factor. See also wR factor definitions. sum | F(meas) - F(calc) | R = ------------------------ sum | F(meas) | F(meas) = the measured structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id R_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none loop_ _method.purpose _method.expression Evaluation ; sumFdiff = 0. sumFmeas = 0. Loop r as refln { sumFdiff += Abs(r.F_calc - r.F_meas) sumFmeas += Abs(r.F_meas) } _refine_ls.R_factor_all = sumFdiff / sumFmeas ; save_ save_refine_ls.R_factor_gt _definition.id '_refine_ls.R_factor_gt' loop_ _alias.definition_id '_refine_ls.R_factor_gt' '_refine_ls_R_factor_obs' '_refine_ls_R_factor_gt' '_refine.ls_R_factor_obs' '_refine.ls_R_factor_gt' _definition.update 2012-11-20 _description.text ; Residual factor for the reflections judged significantly intense (see _reflns.number_gt and _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is the conventional R factor. sum | F(meas_gt) - F(calc) | R = ----------------------------- sum | F(meas_gt) | F(meas_gt) = the 'observed' structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id R_factor_gt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.R_Fsqd_factor _definition.id '_refine_ls.R_Fsqd_factor' loop_ _alias.definition_id '_refine_ls.R_Fsqd_factor' '_refine_ls_R_Fsqd_factor' '_refine.ls_R_Fsqd_factor_obs' _definition.update 2012-11-20 _description.text ; Residual factor R(Fsqd), calculated on the squared amplitudes of the measured and calculated structure factors, for significantly intense reflections (satisfying _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. sum | F(meas_gt)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------------ sum F(meas_gt)^2^ F(meas_gt)^2^ = squares of the 'observed' structure-factor F(calc)^2^ = squares of the calculated structure-factor and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id R_Fsqd_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.R_I_factor _definition.id '_refine_ls.R_I_factor' loop_ _alias.definition_id '_refine_ls.R_I_factor' '_refine_ls_R_I_factor' '_refine.ls_R_I_factor_obs' _definition.update 2012-11-20 _description.text ; Residual factor R(I) for significantly intense reflections (satisfying _reflns.threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements of powder data, where it is referred to as R~B~ or R~Bragg~. sum | I(meas_gt) - I(calc) | R(I) = ----------------------------- sum | I(meas_gt) | I(meas_gt) = the net 'observed' intensities I(calc) = the net calculated intensities and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id R_I_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.restrained_S_all _definition.id '_refine_ls.restrained_S_all' loop_ _alias.definition_id '_refine_ls.restrained_S_all' '_refine_ls_restrained_S_all' '_refine.ls_restrained_S_all' _definition.update 2012-11-20 _description.text ; Least-squares goodness-of-fit parameter S' for all reflections after the final cycle of least squares. This parameter explicitly includes the restraints applied in the least-squares process. See also _refine_ls.goodness_of_fit_all definition. {sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } S' = { -------------------------------------------------- } { N~ref~ + N~restr~ - N~param~ } Y(meas) = the measured coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/square of standard uncertainty (e.s.d.)] P(calc) = the calculated restraint values P(targ) = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine_ls.number_reflns) N~restr~ = the number of restraints (see _refine_ls.number_restraints) N~param~ = the number of refined parameters (see _refine_ls.number_parameters) sum is taken over the specified reflections sum~r~ is taken over the restraints ; _name.category_id refine_ls _name.object_id restrained_S_all _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.restrained_S_gt _definition.id '_refine_ls.restrained_S_gt' loop_ _alias.definition_id '_refine_ls.restrained_S_gt' '_refine_ls_restrained_S_obs' '_refine_ls_restrained_S_gt' '_refine.ls_restrained_S_obs' _definition.update 2012-11-20 _description.text ; Least-squares goodness-of-fit parameter S' for significantly intense reflections (satisfying _reflns.threshold_expression) after the final cycle of least squares. This parameter explicitly includes the restraints applied. The expression for S' is given in _refine_ls.restrained_S_all. {sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } S' = { -------------------------------------------------- } { N~ref~ + N~restr~ - N~param~ } Y(meas_gt) = the 'observed' coefficients (see _refine_ls.structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls.structure_factor_coef) w = the least-squares reflection weight [1/square of standard uncertainty (e.s.d.)] P(calc) = the calculated restraint values P(targ) = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine_ls.number_reflns) N~restr~ = the number of restraints (see _refine_ls.number_restraints) N~param~ = the number of refined parameters (see _refine_ls.number_parameters) sum is taken over the specified reflections sum~r~ is taken over the restraints ; _name.category_id refine_ls _name.object_id restrained_S_gt _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.shift_over_su_max _definition.id '_refine_ls.shift_over_su_max' loop_ _alias.definition_id '_refine_ls.shift_over_su_max' '_refine_ls_shift_over_su_max' '_refine.ls_shift_over_esd_max' '_refine.ls_shift_over_su_max' '_refine_ls_shift/su_max' '_refine_ls_shift/esd_max' _definition.update 2012-11-20 _description.text ; The largest ratio of the final least-squares parameter shift to the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.). ; _name.category_id refine_ls _name.object_id shift_over_su_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.shift_over_su_max_lt _definition.id '_refine_ls.shift_over_su_max_lt' loop_ _alias.definition_id '_refine_ls.shift_over_su_max_lt' '_refine_ls_shift/su_max_lt' '_refine.ls_shift_over_su_max_lt' _definition.update 2012-12-11 _description.text ; Upper limit for the largest ratio of the final l-s parameter shift divided by the final standard uncertainty. This item is used when the largest value of the shift divided by the final standard uncertainty is too small to measure. ; _name.category_id refine_ls _name.object_id shift_over_su_max_lt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.shift_over_su_mean _definition.id '_refine_ls.shift_over_su_mean' loop_ _alias.definition_id '_refine_ls.shift_over_su_mean' '_refine_ls_shift_over_su_mean' '_refine.ls_shift_over_esd_mean' '_refine.ls_shift_over_su_mean' '_refine_ls_shift/su_mean' '_refine_ls_shift/esd_mean' _definition.update 2012-11-20 _description.text ; The average ratio of the final least-squares parameter shift to the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.). ; _name.category_id refine_ls _name.object_id shift_over_su_mean _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.shift_over_su_mean_lt _definition.id '_refine_ls.shift_over_su_mean_lt' loop_ _alias.definition_id '_refine_ls.shift_over_su_mean_lt' '_refine_ls_shift/su_mean_lt' '_refine.ls_shift_over_su_mean_lt' _definition.update 2012-12-11 _description.text ; Upper limit for the average ratio of the final l-s parameter shift divided by the final standard uncertainty. This item is used when the average value of the shift divided by the final standard uncertainty is too small to measure. ; _name.category_id refine_ls _name.object_id shift_over_su_mean_lt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.structure_factor_coef _definition.id '_refine_ls.structure_factor_coef' loop_ _alias.definition_id '_refine_ls.structure_factor_coef' '_refine_ls_structure_factor_coef' '_refine.ls_structure_factor_coef' _definition.update 2012-11-20 _description.text ; Structure-factor coefficient used in the least-squares process. ; _name.category_id refine_ls _name.object_id structure_factor_coef _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail F 'structure factor magnitude' Fsqd 'structure factor squared' Inet 'net intensity' _enumeration.default F save_ save_refine_ls.weighting_details _definition.id '_refine_ls.weighting_details' loop_ _alias.definition_id '_refine_ls.weighting_details' '_refine_ls_weighting_details' '_refine.ls_weighting_details' _definition.update 2012-11-20 _description.text ; Description of special aspects of the weighting scheme used in the least-squares refinement. Used to describe the weighting when the value of _refine_ls.weighting_scheme is specified as 'calc'. ; _name.category_id refine_ls _name.object_id weighting_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case ; Sigdel model of Konnert-Hendrickson: Sigdel = Afsig + Bfsig*(sin(\q)/\l - 1/6) Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. Afsig = 16.0, Bfsig = 60.0 at the end of refinement. ; save_ save_refine_ls.weighting_scheme _definition.id '_refine_ls.weighting_scheme' loop_ _alias.definition_id '_refine_ls.weighting_scheme' '_refine_ls_weighting_scheme' '_refine.ls_weighting_scheme' _definition.update 2012-11-20 _description.text ; General description of the weighting scheme used in the least-squares. An enumerated code should be contained in this description. ; _name.category_id refine_ls _name.object_id weighting_scheme _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail sigma "based on measured s.u.'s" unit 'unit or no weights applied' calc 'calculated weights applied' _enumeration.default sigma save_ save_refine_ls.wR_factor_all _definition.id '_refine_ls.wR_factor_all' loop_ _alias.definition_id '_refine_ls.wR_factor_all' '_refine_ls_wR_factor_all' '_refine.ls_wR_factor_all' _definition.update 2012-11-20 _description.text ; Weighted residual factors for all reflections satisfying the resolution limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. See also the _refine_ls.R_factor_all definition. ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(meas)^2^ ) Y(meas) = the measured amplitude _refine_ls.structure_factor_coef Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id wR_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.wR_factor_gt _definition.id '_refine_ls.wR_factor_gt' loop_ _alias.definition_id '_refine_ls.wR_factor_gt' '_refine_ls_wR_factor_obs' '_refine.ls_wR_factor_obs' '_refine_ls_wR_factor_gt' _definition.update 2012-11-20 _description.text ; Weighted residual factors for significantly intense reflections (satisfying @reflns_threshold_expression) included in the refinement. The reflections must also satisfy the resolution limits established by _refine_ls.d_res_high and _refine_ls.d_res_low. ( sum w [ Y(meas_gt) - Y(calc) ]^2^ )^1/2^ wR = ( ---------------------------------- ) ( sum w Y(meas_gt)^2^ ) Y(meas_gt) = the 'observed' amplitude _refine_ls.structure_factor_coef Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id wR_factor_gt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls.wR_factor_ref _definition.id '_refine_ls.wR_factor_ref' loop_ _alias.definition_id '_refine_ls.wR_factor_ref' '_refine_ls_wR_factor_ref' _definition.update 2012-11-20 _description.text ; Weighted residual factors for reflections included in the refinement which satisfy the limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(meas)^2^ ) Y(meas) = the measured amplitude _refine_ls.structure_factor_coef Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; _name.category_id refine_ls _name.object_id wR_factor_ref _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ #---------------------------------------------------------------------------- save_REFINE_LS_CLASS _definition.id REFINE_LS_CLASS _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The CATEGORY of data items used to specify information about the refinement of the structural model. ; _name.category_id REFINE_LS _name.object_id CLASS _category.key_id '_refine_ls_class.key' _category.key_list ['_refine_ls_class.code'] save_refine_ls_class.key _definition.id '_refine_ls_class.key' loop_ _alias.definition_id '_refine_ls_class.key' _definition.update 2012-11-20 _description.text ; Value is a unique key to a set of REFINE_LS_CLASS items in a looped list. ; _name.category_id refine_ls_class _name.object_id key _type.purpose Key _type.source Related _type.container Single _type.contents Implied loop_ _method.purpose _method.expression Definition ; _type.contents = Type_Contents(refine_ls_class.code) ; Evaluation ; _refine_ls_class.key = _refine_ls_class.code ; save_ save_refine_ls_class.code _definition.id '_refine_ls_class.code' loop_ _alias.definition_id '_refine_ls_class.code' '_refine_ls_class_code' _definition.update 2012-11-20 _description.text ; Code identifying a certain reflection class. ; _name.category_id refine_ls_class _name.object_id code _name.linked_item_id '_reflns_class.code' _type.purpose Link _type.source Related _type.container Single _type.contents Code loop_ _description_example.case '1' 'm1' 's2' save_ save_refine_ls_class.d_res_high _definition.id '_refine_ls_class.d_res_high' loop_ _alias.definition_id '_refine_ls_class.d_res_high' '_refine_ls_class_d_res_high' _definition.update 2012-11-20 _description.text ; Highest resolution for the reflections in this class. This corresponds to the smallest interpanar d value. ; _name.category_id refine_ls_class _name.object_id d_res_high _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_refine_ls_class.d_res_low _definition.id '_refine_ls_class.d_res_low' loop_ _alias.definition_id '_refine_ls_class.d_res_low' '_refine_ls_class_d_res_low' _definition.update 2012-11-20 _description.text ; Lowest resolution for the reflections in this class. This corresponds to the largest interpanar d value. ; _name.category_id refine_ls_class _name.object_id d_res_low _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_refine_ls_class.R_factor_all _definition.id '_refine_ls_class.R_factor_all' loop_ _alias.definition_id '_refine_ls_class.R_factor_all' '_refine_ls_class_R_factor_all' _definition.update 2012-11-20 _description.text ; Residual factor for reflections in this class included in the refinement. See _refine_ls.R_factor_all definition for details. ; _name.category_id refine_ls_class _name.object_id R_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls_class.R_factor_gt _definition.id '_refine_ls_class.R_factor_gt' loop_ _alias.definition_id '_refine_ls_class.R_factor_gt' '_refine_ls_class_R_factor_gt' '_refine_ls_class_R_factor_obs' _definition.update 2012-11-20 _description.text ; Residual factor for the reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.R_factor_gt for details. ; _name.category_id refine_ls_class _name.object_id R_factor_gt _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls_class.R_Fsqd_factor _definition.id '_refine_ls_class.R_Fsqd_factor' loop_ _alias.definition_id '_refine_ls_class.R_Fsqd_factor' '_refine_ls_class_R_Fsqd_factor' _definition.update 2012-11-20 _description.text ; Residual factor R(F^2^) for reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.R_Fsqd_factor for details. ; _name.category_id refine_ls_class _name.object_id R_Fsqd_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls_class.R_I_factor _definition.id '_refine_ls_class.R_I_factor' loop_ _alias.definition_id '_refine_ls_class.R_I_factor' '_refine_ls_class_R_I_factor' _definition.update 2012-11-20 _description.text ; Residual factor R(I) for reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.R_I_factor for details. ; _name.category_id refine_ls_class _name.object_id R_I_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_refine_ls_class.wR_factor_all _definition.id '_refine_ls_class.wR_factor_all' loop_ _alias.definition_id '_refine_ls_class.wR_factor_all' '_refine_ls_class_wR_factor_all' _definition.update 2012-11-20 _description.text ; Weight residual for all reflections in this class judged significantly intense (see _reflns.threshold_expression) and included in refinement. See _refine_ls.wR_factor_all for details. ; _name.category_id refine_ls_class _name.object_id wR_factor_all _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_ #------ close REFINE_LS_CLASS category save_ #------ close REFINE_LS category save_ #------ close REFINE category save_ #------ close STRUCTURE category #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% save_FUNCTION _definition.id FUNCTION _definition.scope Category _definition.class Functions _definition.update 2012-12-18 _description.text ; The crystallographic functions the invoked in the definition methods of CORE STRUCTURE data items defined and used with in the Crystallographic Information Framework (CIF). ; _name.category_id CIF_CORE _name.object_id FUNCTION #============================================================================ save_function.AtomType _definition.id '_function.AtomType' _definition.update 2013-04-17 _description.text ; The function r = AtomType( s ) returns an atom type symbol (element name) from the atom site label. ; _name.category_id function _name.object_id AtomType _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _method.purpose _method.expression Evaluation ; Function AtomType( s :[Single, Code]) { # atom label m = Len(s) n = 1 If (m > 1 and s[1] not in '0123456789') n = 2 If (m > 2 and s[2] in '+-' ) n = 3 If (m > 3 and s[3] in '+-' ) n = 4 AtomType = s[0:n] } ; save_ save_function.Closest _definition.id '_function.Closest' _definition.update 2012-10-16 _description.text ; The function u, d = Closest( v, u ) returns the real coordinate vector U which is the closest cell- translated occurence of the vector V to the vector W. D is the cell translation vector required to move V to U. ; _name.category_id function _name.object_id Closest _type.purpose Number _type.source Derived _type.container List _type.contents 'Matrix(Real,Real,Real)' _type.dimension [2] loop_ _method.purpose _method.expression Evaluation ; Function Closest( v :[Matrix, Real], # coord vector to be cell translated w :[Matrix, Real]) { # target vector d = v - w t = Int( Mod( 99.5 + d, 1.0 ) - d ) Closest = List ( v+t, t ) } ; save_ save_function.SeitzFromJones _definition.id '_function.SeitzFromJones' _definition.update 2013-04-24 _description.text ; The function s = SeitzFromJones( j ) returns a 4x4 Seitz matrix from the Jones faithful representation of the equivalent position which is a character string e.g. 1/2+x,-x,z. ; _name.category_id function _name.object_id SeitzFromJones _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [4,4] loop_ _method.purpose _method.expression Evaluation ; Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation joneschrs = "123456xyz/,+- " s = [[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]] axis = 0 sign = 1 inum = 0 do i=0,Len(j)-1 { c = j[i] If (c not in joneschrs) print 'illegal char in symmetry xyz' If (c == ' ') Next If (c == ',') { axis += 1 inum = 0 sign = 1 } Else If (c == '+') sign = +1 Else If (c == '-') sign = -1 Else If (c == 'x') s[axis,0] = sign Else If (c == 'y') s[axis,1] = sign Else If (c == 'z') s[axis,2] = sign Else { If (inum == 0) m = AtoI(c) If (inum == 1 and c != '/') print 'illegal num in symmetry xyz' If (inum == 2) { n = AtoI(c) If(n == 5) print 'illegal translation in symmetry xyz' s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.) sign = 1 } inum += 1 } } SeitzFromJones = s } ; save_ save_function.SymEquiv _definition.id '_function.SymEquiv' _definition.update 2014-04-17 _description.text ; The function xyz' = SymEquiv( symop, xyz ) returns a fractional coordinate vector xyz' which is input vector xyz transformed by the input symop 'n_pqr' applied to the symmetry equivalent matrix extracted from the category symmetry_equiv. ; _name.category_id function _name.object_id SymEquiv _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; Function SymEquiv( c :[Single, Symop], # symop string n_pqr x :[Matrix, Real] ){ # fract coordinate vector s = symmetry_equiv [ SymKey( c ) ] SymEquiv = s.R * x + s.T + SymLat( c ) } ; save_ save_function.SymKey _definition.id '_function.SymKey' _definition.update 2012-12-17 _description.text ; The function m = SymKey( s ) returns an integer index to the Seitz matrices from the character string of the form 'n_pqr'. ; _name.category_id function _name.object_id SymKey _type.purpose Number _type.source Derived _type.container Single _type.contents Index _enumeration.range 1:192 loop_ _method.purpose _method.expression Evaluation ; Function SymKey( s :[Single, Symop]) { # symop string If (s == '.') n = 1 Else n = AtoI(s[0]) SymKey = n # index from 1 } ; save_ save_function.SymLat _definition.id '_function.SymLat' _definition.update 2013-03-10 _description.text ; The function v = SymLat( s ) returns a vector of the cell translations applied to the coordinates from the character string of the form 'n_pqr'. i.e. p-5, q-5, r-5. ; _name.category_id function _name.object_id SymLat _type.purpose Number _type.source Derived _type.container Matrix _type.contents Integer _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; Function SymLat( s :[Single, Symop]) { # symop string ########## If (s[1] == ' ') v = [ 5, 5, 5 ] If (s[0] == ' ') v = [ 5, 5, 5 ] Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ] SymLat = v - 5 } ; save_ save_function.Symop _definition.id '_function.Symop' _definition.update 2006-06-30 _description.text ; The function s = Symop( n, t ) returns a character string of the form 'n_pqr' where n is the symmetry equivalent site number and [p,q,r] is the cell translation vector PLUS [5,5,5]. ; _name.category_id function _name.object_id Symop _type.purpose Composite _type.source Derived _type.container Single _type.contents Symop loop_ _method.purpose _method.expression Evaluation ; Function Symop( n :[Single, Integer], # symmetry equivalent site number t :[List , Integer]) { # cell translation vector d = t + 5 Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]` } ; save_ save_ #----------- close of FUNCTION category #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% save_ #----------- close of CIF_CORE category #----- eof ----- eof ----- eof ----- eof ----- eof ----- eof ----- eof ----- eof pycifrw-4.4.6/src/drel/testdic2000066400000000000000000000056071452033532300164010ustar00rootroot00000000000000############################################################################## # # # PROTOTYPE DDL DICTIONARY # # # ############################################################################## data_TEST_DIC _dictionary.title TEST_DIC _dictionary.class Attribute _dictionary.version 3.7.06 _dictionary.date 2007-03-18 _dictionary.uri www.iucr.org/cif/dic/ddl.dic _dictionary.ddl_conformance 3.7.06 _dictionary.namespace DdlDic _description.text ; This dictionary contains the definitions of attributes that make up the DDLm dictionary definition language. It provides the meta meta data for all CIF dictionaries. ; save_TEST_ATTR _definition.id test_attr _definition.scope Category _definition.class Head _definition.update 2006-12-05 _description.text ; This category is parent of all other categories in the DDLm dictionary. ; save_ #------------------------------------------------------------------------------- save_POSITION _definition.id position _category.id position _category_key.generic '_position.object_id' _definition.scope Category save_ save_position.number _definition.id '_position.number' _name.category_id position _name.object_id number _type.container Single _type.contents Integer _type.purpose Index save_ save_position.object_id _definition.id '_position.object_id' _name.category_id position _name.object_id object_id _type.container Single _type.contents Uchar save_ save_position.vector_xyz _definition.id '_position.vector_xyz' _name.category_id position _name.object_id vector_xyz _type.container Array _type.contents Real _type.dimension [3] save_ save_GEOM _definition.id geom _category.id geom _definition.scope Category save_ save_geom.vertex1_id _definition.id '_geom.vertex1_id' _name.category_id geom _name.object_id vertex1_id _name.linked_item_id '_position.object_id' _type.container Single _type.contents Uchar save_ save_geom.vertex2_id _definition.id '_geom.vertex2_id' _name.category_id geom _name.object_id vertex2_id _name.linked_item_id '_position.object_id' _type.container Single _type.contents Uchar save_ save_geom.vertex3_id _definition.id '_geom.vertex3_id' _name.category_id geom _name.object_id vertex3_id _name.linked_item_id '_position.object_id' _type.container Single _type.contents Uchar save_ pycifrw-4.4.6/src/lib/000077500000000000000000000000001452033532300145455ustar00rootroot00000000000000pycifrw-4.4.6/src/lib/Makefile000066400000000000000000000001301452033532300161770ustar00rootroot00000000000000lex.yy.c: star.l flex --nounistd star.l # clean: rm -f lex.yy.c rm -f py_star_scan.o pycifrw-4.4.6/src/lib/lex.yy.c000066400000000000000000001520511452033532300161450ustar00rootroot00000000000000 #line 3 "lex.yy.c" #define YY_INT_ALIGNED short int /* A lexical scanner generated by flex */ #define FLEX_SCANNER #define YY_FLEX_MAJOR_VERSION 2 #define YY_FLEX_MINOR_VERSION 5 #define YY_FLEX_SUBMINOR_VERSION 39 #if YY_FLEX_SUBMINOR_VERSION > 0 #define FLEX_BETA #endif /* First, we deal with platform-specific or compiler-specific issues. */ /* begin standard C headers. */ #include #include #include #include // Linux and Mac #if defined (__unix__) || (defined (__APPLE__) && defined (__MACH__)) #include #endif /* end standard C headers. */ /* flex integer type definitions */ #ifndef FLEXINT_H #define FLEXINT_H /* C99 systems have . Non-C99 systems may or may not. */ #if defined (__STDC_VERSION__) && __STDC_VERSION__ >= 199901L /* C99 says to define __STDC_LIMIT_MACROS before including stdint.h, * if you want the limit (max/min) macros for int types. */ #ifndef __STDC_LIMIT_MACROS #define __STDC_LIMIT_MACROS 1 #endif #include typedef int8_t flex_int8_t; typedef uint8_t flex_uint8_t; typedef int16_t flex_int16_t; typedef uint16_t flex_uint16_t; typedef int32_t flex_int32_t; typedef uint32_t flex_uint32_t; #else typedef signed char flex_int8_t; typedef short int flex_int16_t; typedef int flex_int32_t; typedef unsigned char flex_uint8_t; typedef unsigned short int flex_uint16_t; typedef unsigned int flex_uint32_t; /* Limits of integral types. */ #ifndef INT8_MIN #define INT8_MIN (-128) #endif #ifndef INT16_MIN #define INT16_MIN (-32767-1) #endif #ifndef INT32_MIN #define INT32_MIN (-2147483647-1) #endif #ifndef INT8_MAX #define INT8_MAX (127) #endif #ifndef INT16_MAX #define INT16_MAX (32767) #endif #ifndef INT32_MAX #define INT32_MAX (2147483647) #endif #ifndef UINT8_MAX #define UINT8_MAX (255U) #endif #ifndef UINT16_MAX #define UINT16_MAX (65535U) #endif #ifndef UINT32_MAX #define UINT32_MAX (4294967295U) #endif #endif /* ! C99 */ #endif /* ! FLEXINT_H */ #ifdef __cplusplus /* The "const" storage-class-modifier is valid. */ #define YY_USE_CONST #else /* ! __cplusplus */ /* C99 requires __STDC__ to be defined as 1. */ #if defined (__STDC__) #define YY_USE_CONST #endif /* defined (__STDC__) */ #endif /* ! __cplusplus */ #ifdef YY_USE_CONST #define yyconst const #else #define yyconst #endif /* Returned upon end-of-file. */ #define YY_NULL 0 /* Promotes a possibly negative, possibly signed char to an unsigned * integer for use as an array index. If the signed char is negative, * we want to instead treat it as an 8-bit unsigned char, hence the * double cast. */ #define YY_SC_TO_UI(c) ((unsigned int) (unsigned char) c) /* Enter a start condition. This macro really ought to take a parameter, * but we do it the disgusting crufty way forced on us by the ()-less * definition of BEGIN. */ #define BEGIN (yy_start) = 1 + 2 * /* Translate the current start state into a value that can be later handed * to BEGIN to return to the state. The YYSTATE alias is for lex * compatibility. */ #define YY_START (((yy_start) - 1) / 2) #define YYSTATE YY_START /* Action number for EOF rule of a given start state. */ #define YY_STATE_EOF(state) (YY_END_OF_BUFFER + state + 1) /* Special action meaning "start processing a new file". */ #define YY_NEW_FILE yyrestart(yyin ) #define YY_END_OF_BUFFER_CHAR 0 /* Size of default input buffer. */ #ifndef YY_BUF_SIZE #ifdef __ia64__ /* On IA-64, the buffer size is 16k, not 8k. * Moreover, YY_BUF_SIZE is 2*YY_READ_BUF_SIZE in the general case. * Ditto for the __ia64__ case accordingly. */ #define YY_BUF_SIZE 32768 #else #define YY_BUF_SIZE 16384 #endif /* __ia64__ */ #endif /* The state buf must be large enough to hold one state per character in the main buffer. */ #define YY_STATE_BUF_SIZE ((YY_BUF_SIZE + 2) * sizeof(yy_state_type)) #ifndef YY_TYPEDEF_YY_BUFFER_STATE #define YY_TYPEDEF_YY_BUFFER_STATE typedef struct yy_buffer_state *YY_BUFFER_STATE; #endif #ifndef YY_TYPEDEF_YY_SIZE_T #define YY_TYPEDEF_YY_SIZE_T typedef size_t yy_size_t; #endif extern yy_size_t yyleng; extern FILE *yyin, *yyout; #define EOB_ACT_CONTINUE_SCAN 0 #define EOB_ACT_END_OF_FILE 1 #define EOB_ACT_LAST_MATCH 2 /* Note: We specifically omit the test for yy_rule_can_match_eol because it requires * access to the local variable yy_act. Since yyless() is a macro, it would break * existing scanners that call yyless() from OUTSIDE yylex. * One obvious solution it to make yy_act a global. I tried that, and saw * a 5% performance hit in a non-yylineno scanner, because yy_act is * normally declared as a register variable-- so it is not worth it. */ #define YY_LESS_LINENO(n) \ do { \ int yyl;\ for ( yyl = n; yyl < yyleng; ++yyl )\ if ( yytext[yyl] == '\n' )\ --yylineno;\ }while(0) #define YY_LINENO_REWIND_TO(dst) \ do {\ const char *p;\ for ( p = yy_cp-1; p >= (dst); --p)\ if ( *p == '\n' )\ --yylineno;\ }while(0) /* Return all but the first "n" matched characters back to the input stream. */ #define yyless(n) \ do \ { \ /* Undo effects of setting up yytext. */ \ int yyless_macro_arg = (n); \ YY_LESS_LINENO(yyless_macro_arg);\ *yy_cp = (yy_hold_char); \ YY_RESTORE_YY_MORE_OFFSET \ (yy_c_buf_p) = yy_cp = yy_bp + yyless_macro_arg - YY_MORE_ADJ; \ YY_DO_BEFORE_ACTION; /* set up yytext again */ \ } \ while ( 0 ) #define unput(c) yyunput( c, (yytext_ptr) ) #ifndef YY_STRUCT_YY_BUFFER_STATE #define YY_STRUCT_YY_BUFFER_STATE struct yy_buffer_state { FILE *yy_input_file; char *yy_ch_buf; /* input buffer */ char *yy_buf_pos; /* current position in input buffer */ /* Size of input buffer in bytes, not including room for EOB * characters. */ yy_size_t yy_buf_size; /* Number of characters read into yy_ch_buf, not including EOB * characters. */ yy_size_t yy_n_chars; /* Whether we "own" the buffer - i.e., we know we created it, * and can realloc() it to grow it, and should free() it to * delete it. */ int yy_is_our_buffer; /* Whether this is an "interactive" input source; if so, and * if we're using stdio for input, then we want to use getc() * instead of fread(), to make sure we stop fetching input after * each newline. */ int yy_is_interactive; /* Whether we're considered to be at the beginning of a line. * If so, '^' rules will be active on the next match, otherwise * not. */ int yy_at_bol; int yy_bs_lineno; /**< The line count. */ int yy_bs_column; /**< The column count. */ /* Whether to try to fill the input buffer when we reach the * end of it. */ int yy_fill_buffer; int yy_buffer_status; #define YY_BUFFER_NEW 0 #define YY_BUFFER_NORMAL 1 /* When an EOF's been seen but there's still some text to process * then we mark the buffer as YY_EOF_PENDING, to indicate that we * shouldn't try reading from the input source any more. We might * still have a bunch of tokens to match, though, because of * possible backing-up. * * When we actually see the EOF, we change the status to "new" * (via yyrestart()), so that the user can continue scanning by * just pointing yyin at a new input file. */ #define YY_BUFFER_EOF_PENDING 2 }; #endif /* !YY_STRUCT_YY_BUFFER_STATE */ /* Stack of input buffers. */ static size_t yy_buffer_stack_top = 0; /**< index of top of stack. */ static size_t yy_buffer_stack_max = 0; /**< capacity of stack. */ static YY_BUFFER_STATE * yy_buffer_stack = 0; /**< Stack as an array. */ /* We provide macros for accessing buffer states in case in the * future we want to put the buffer states in a more general * "scanner state". * * Returns the top of the stack, or NULL. */ #define YY_CURRENT_BUFFER ( (yy_buffer_stack) \ ? (yy_buffer_stack)[(yy_buffer_stack_top)] \ : NULL) /* Same as previous macro, but useful when we know that the buffer stack is not * NULL or when we need an lvalue. For internal use only. */ #define YY_CURRENT_BUFFER_LVALUE (yy_buffer_stack)[(yy_buffer_stack_top)] /* yy_hold_char holds the character lost when yytext is formed. */ static char yy_hold_char; static yy_size_t yy_n_chars; /* number of characters read into yy_ch_buf */ yy_size_t yyleng; /* Points to current character in buffer. */ static char *yy_c_buf_p = (char *) 0; static int yy_init = 0; /* whether we need to initialize */ static int yy_start = 0; /* start state number */ /* Flag which is used to allow yywrap()'s to do buffer switches * instead of setting up a fresh yyin. A bit of a hack ... */ static int yy_did_buffer_switch_on_eof; void yyrestart (FILE *input_file ); void yy_switch_to_buffer (YY_BUFFER_STATE new_buffer ); YY_BUFFER_STATE yy_create_buffer (FILE *file,int size ); void yy_delete_buffer (YY_BUFFER_STATE b ); void yy_flush_buffer (YY_BUFFER_STATE b ); void yypush_buffer_state (YY_BUFFER_STATE new_buffer ); void yypop_buffer_state (void ); static void yyensure_buffer_stack (void ); static void yy_load_buffer_state (void ); static void yy_init_buffer (YY_BUFFER_STATE b,FILE *file ); #define YY_FLUSH_BUFFER yy_flush_buffer(YY_CURRENT_BUFFER ) YY_BUFFER_STATE yy_scan_buffer (char *base,yy_size_t size ); YY_BUFFER_STATE yy_scan_string (yyconst char *yy_str ); YY_BUFFER_STATE yy_scan_bytes (yyconst char *bytes,yy_size_t len ); void *yyalloc (yy_size_t ); void *yyrealloc (void *,yy_size_t ); void yyfree (void * ); #define yy_new_buffer yy_create_buffer #define yy_set_interactive(is_interactive) \ { \ if ( ! YY_CURRENT_BUFFER ){ \ yyensure_buffer_stack (); \ YY_CURRENT_BUFFER_LVALUE = \ yy_create_buffer(yyin,YY_BUF_SIZE ); \ } \ YY_CURRENT_BUFFER_LVALUE->yy_is_interactive = is_interactive; \ } #define yy_set_bol(at_bol) \ { \ if ( ! YY_CURRENT_BUFFER ){\ yyensure_buffer_stack (); \ YY_CURRENT_BUFFER_LVALUE = \ yy_create_buffer(yyin,YY_BUF_SIZE ); \ } \ YY_CURRENT_BUFFER_LVALUE->yy_at_bol = at_bol; \ } #define YY_AT_BOL() (YY_CURRENT_BUFFER_LVALUE->yy_at_bol) /* Begin user sect3 */ #define yywrap() 1 #define YY_SKIP_YYWRAP typedef unsigned char YY_CHAR; FILE *yyin = (FILE *) 0, *yyout = (FILE *) 0; typedef int yy_state_type; extern int yylineno; int yylineno = 1; extern char *yytext; #define yytext_ptr yytext static yy_state_type yy_get_previous_state (void ); static yy_state_type yy_try_NUL_trans (yy_state_type current_state ); static int yy_get_next_buffer (void ); static void yy_fatal_error (yyconst char msg[] ); /* Done after the current pattern has been matched and before the * corresponding action - sets up yytext. */ #define YY_DO_BEFORE_ACTION \ (yytext_ptr) = yy_bp; \ yyleng = (size_t) (yy_cp - yy_bp); \ (yy_hold_char) = *yy_cp; \ *yy_cp = '\0'; \ (yy_c_buf_p) = yy_cp; #define YY_NUM_RULES 20 #define YY_END_OF_BUFFER 21 /* This struct is not used in this scanner, but its presence is necessary. */ struct yy_trans_info { flex_int32_t yy_verify; flex_int32_t yy_nxt; }; static yyconst flex_int16_t yy_accept[72] = { 0, 8, 8, 0, 0, 21, 14, 8, 18, 19, 19, 9, 19, 19, 14, 14, 14, 14, 19, 17, 20, 20, 13, 14, 8, 0, 0, 0, 10, 0, 10, 0, 16, 9, 0, 15, 14, 14, 14, 14, 14, 7, 0, 12, 12, 10, 0, 0, 11, 11, 14, 14, 14, 14, 14, 12, 11, 14, 14, 14, 14, 14, 14, 14, 1, 5, 3, 6, 14, 4, 2, 0 } ; static yyconst flex_int32_t yy_ec[256] = { 0, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 1, 1, 4, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 5, 6, 7, 8, 5, 5, 9, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 10, 5, 5, 5, 5, 5, 11, 12, 5, 13, 14, 5, 15, 5, 5, 5, 5, 16, 5, 5, 17, 18, 5, 5, 19, 20, 5, 21, 5, 5, 5, 5, 8, 5, 8, 5, 22, 5, 11, 12, 5, 13, 14, 5, 15, 5, 5, 5, 5, 16, 5, 5, 17, 18, 5, 5, 19, 20, 5, 21, 5, 5, 5, 5, 5, 5, 5, 5, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 } ; static yyconst flex_int32_t yy_meta[24] = { 0, 1, 2, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 1 } ; static yyconst flex_int16_t yy_base[84] = { 0, 0, 0, 21, 23, 128, 0, 32, 117, 27, 120, 25, 129, 116, 113, 107, 105, 21, 0, 129, 39, 129, 129, 0, 0, 111, 35, 43, 129, 45, 110, 113, 112, 47, 108, 107, 95, 97, 96, 91, 94, 0, 49, 51, 53, 100, 55, 57, 59, 61, 98, 96, 89, 92, 87, 63, 65, 82, 92, 80, 79, 78, 0, 83, 0, 0, 0, 0, 76, 0, 0, 129, 69, 82, 73, 76, 80, 83, 75, 86, 90, 93, 40, 36 } ; static yyconst flex_int16_t yy_def[84] = { 0, 71, 1, 72, 72, 71, 73, 71, 74, 74, 75, 76, 71, 77, 73, 73, 73, 73, 78, 71, 79, 71, 71, 73, 7, 74, 74, 80, 71, 81, 74, 75, 75, 76, 77, 77, 73, 73, 73, 73, 73, 78, 79, 71, 71, 74, 80, 81, 71, 71, 73, 73, 73, 73, 73, 71, 71, 73, 73, 73, 73, 73, 82, 73, 73, 83, 73, 82, 73, 83, 73, 0, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71 } ; static yyconst flex_int16_t yy_nxt[153] = { 0, 6, 7, 8, 9, 6, 10, 11, 12, 13, 6, 6, 6, 14, 6, 15, 16, 6, 6, 17, 6, 6, 18, 19, 21, 21, 21, 21, 25, 26, 30, 22, 39, 22, 24, 25, 26, 71, 45, 27, 69, 40, 43, 44, 67, 71, 25, 26, 48, 49, 25, 26, 43, 44, 43, 44, 55, 44, 25, 26, 48, 49, 48, 49, 56, 49, 43, 44, 48, 49, 20, 20, 20, 20, 28, 28, 28, 28, 31, 41, 31, 33, 33, 33, 33, 34, 23, 34, 42, 42, 42, 46, 46, 46, 46, 47, 47, 47, 70, 68, 66, 65, 64, 63, 62, 61, 60, 59, 58, 57, 71, 54, 53, 52, 51, 50, 35, 35, 32, 32, 29, 71, 38, 37, 36, 35, 32, 29, 71, 5, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71 } ; static yyconst flex_int16_t yy_chk[153] = { 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 3, 3, 4, 4, 11, 11, 9, 3, 17, 4, 7, 7, 7, 9, 26, 7, 83, 17, 20, 20, 82, 26, 27, 27, 29, 29, 33, 33, 42, 42, 43, 43, 44, 44, 46, 46, 47, 47, 48, 48, 49, 49, 55, 55, 56, 56, 72, 72, 72, 72, 74, 74, 74, 74, 75, 78, 75, 76, 76, 76, 76, 77, 73, 77, 79, 79, 79, 80, 80, 80, 80, 81, 81, 81, 68, 63, 61, 60, 59, 58, 57, 54, 53, 52, 51, 50, 45, 40, 39, 38, 37, 36, 35, 34, 32, 31, 30, 25, 16, 15, 14, 13, 10, 8, 5, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71 } ; /* Table of booleans, true if rule could match eol. */ static yyconst flex_int32_t yy_rule_can_match_eol[21] = { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 0, 0, 0, 0, 0, 1, 0, 0, }; static yy_state_type yy_last_accepting_state; static char *yy_last_accepting_cpos; extern int yy_flex_debug; int yy_flex_debug = 0; /* The intent behind this definition is that it'll catch * any uses of REJECT which flex missed. */ #define REJECT reject_used_but_not_detected #define yymore() yymore_used_but_not_detected #define YY_MORE_ADJ 0 #define YY_RESTORE_YY_MORE_OFFSET char *yytext; #line 1 "star.l" /******************************************************************************* This code borrows some patterns from star.l, which was written and designed by Andrew Gene HALL of I.N. Services Pty. Ltd., Scarborough WA, Australia, for the University of Western Australia, Crawley WA, Australia. Present code by JRH to work with PyCIFRW v 3.1 Match for EOL at EOF contributed by Boris Dusek *******************************************************************************/ /* Lex Definitions for a STAR File */ #line 13 "star.l" /* Global Definitions */ #include #include #include "star_scanner.h" #define YY_DECL int star_scanner() /* redefine YY_INPUT to come from our global string */ #define YY_INPUT(buf,result,max_size)\ {\ if(string_pos == in_string_len) result = YY_NULL;\ if(string_pos + max_size <= in_string_len) {\ strncpy(buf,input_string+string_pos,max_size);\ string_pos +=max_size;\ result =max_size;\ } else {\ strncpy(buf,input_string+string_pos,in_string_len - string_pos);\ result = in_string_len - string_pos;\ string_pos = in_string_len;\ }\ } /* These have been modified from starbase, as they allow all sorts of forbidden characters */ /* Lex Rules fo a STAR File */ #line 583 "lex.yy.c" #define INITIAL 0 #define Alltext 1 #ifndef YY_EXTRA_TYPE #define YY_EXTRA_TYPE void * #endif static int yy_init_globals (void ); /* Accessor methods to globals. These are made visible to non-reentrant scanners for convenience. */ int yylex_destroy (void ); int yyget_debug (void ); void yyset_debug (int debug_flag ); YY_EXTRA_TYPE yyget_extra (void ); void yyset_extra (YY_EXTRA_TYPE user_defined ); FILE *yyget_in (void ); void yyset_in (FILE * in_str ); FILE *yyget_out (void ); void yyset_out (FILE * out_str ); yy_size_t yyget_leng (void ); char *yyget_text (void ); int yyget_lineno (void ); void yyset_lineno (int line_number ); /* Macros after this point can all be overridden by user definitions in * section 1. */ #ifndef YY_SKIP_YYWRAP #ifdef __cplusplus extern "C" int yywrap (void ); #else extern int yywrap (void ); #endif #endif static void yyunput (int c,char *buf_ptr ); #ifndef yytext_ptr static void yy_flex_strncpy (char *,yyconst char *,int ); #endif #ifdef YY_NEED_STRLEN static int yy_flex_strlen (yyconst char * ); #endif #ifndef YY_NO_INPUT #ifdef __cplusplus static int yyinput (void ); #else static int input (void ); #endif #endif /* Amount of stuff to slurp up with each read. */ #ifndef YY_READ_BUF_SIZE #ifdef __ia64__ /* On IA-64, the buffer size is 16k, not 8k */ #define YY_READ_BUF_SIZE 16384 #else #define YY_READ_BUF_SIZE 8192 #endif /* __ia64__ */ #endif /* Copy whatever the last rule matched to the standard output. */ #ifndef ECHO /* This used to be an fputs(), but since the string might contain NUL's, * we now use fwrite(). */ #define ECHO do { if (fwrite( yytext, yyleng, 1, yyout )) {} } while (0) #endif /* Gets input and stuffs it into "buf". number of characters read, or YY_NULL, * is returned in "result". */ #ifndef YY_INPUT #define YY_INPUT(buf,result,max_size) \ if ( YY_CURRENT_BUFFER_LVALUE->yy_is_interactive ) \ { \ int c = '*'; \ size_t n; \ for ( n = 0; n < max_size && \ (c = getc( yyin )) != EOF && c != '\n'; ++n ) \ buf[n] = (char) c; \ if ( c == '\n' ) \ buf[n++] = (char) c; \ if ( c == EOF && ferror( yyin ) ) \ YY_FATAL_ERROR( "input in flex scanner failed" ); \ result = n; \ } \ else \ { \ errno=0; \ while ( (result = fread(buf, 1, max_size, yyin))==0 && ferror(yyin)) \ { \ if( errno != EINTR) \ { \ YY_FATAL_ERROR( "input in flex scanner failed" ); \ break; \ } \ errno=0; \ clearerr(yyin); \ } \ }\ \ #endif /* No semi-colon after return; correct usage is to write "yyterminate();" - * we don't want an extra ';' after the "return" because that will cause * some compilers to complain about unreachable statements. */ #ifndef yyterminate #define yyterminate() return YY_NULL #endif /* Number of entries by which start-condition stack grows. */ #ifndef YY_START_STACK_INCR #define YY_START_STACK_INCR 25 #endif /* Report a fatal error. */ #ifndef YY_FATAL_ERROR #define YY_FATAL_ERROR(msg) yy_fatal_error( msg ) #endif /* end tables serialization structures and prototypes */ /* Default declaration of generated scanner - a define so the user can * easily add parameters. */ #ifndef YY_DECL #define YY_DECL_IS_OURS 1 extern int yylex (void); #define YY_DECL int yylex (void) #endif /* !YY_DECL */ /* Code executed at the beginning of each rule, after yytext and yyleng * have been set up. */ #ifndef YY_USER_ACTION #define YY_USER_ACTION #endif /* Code executed at the end of each rule. */ #ifndef YY_BREAK #define YY_BREAK break; #endif #define YY_RULE_SETUP \ YY_USER_ACTION /** The main scanner function which does all the work. */ YY_DECL { register yy_state_type yy_current_state; register char *yy_cp, *yy_bp; register int yy_act; if ( !(yy_init) ) { (yy_init) = 1; #ifdef YY_USER_INIT YY_USER_INIT; #endif if ( ! (yy_start) ) (yy_start) = 1; /* first start state */ if ( ! yyin ) yyin = stdin; if ( ! yyout ) yyout = stdout; if ( ! YY_CURRENT_BUFFER ) { yyensure_buffer_stack (); YY_CURRENT_BUFFER_LVALUE = yy_create_buffer(yyin,YY_BUF_SIZE ); } yy_load_buffer_state( ); } { #line 78 "star.l" #line 792 "lex.yy.c" while ( 1 ) /* loops until end-of-file is reached */ { yy_cp = (yy_c_buf_p); /* Support of yytext. */ *yy_cp = (yy_hold_char); /* yy_bp points to the position in yy_ch_buf of the start of * the current run. */ yy_bp = yy_cp; yy_current_state = (yy_start); yy_match: do { register YY_CHAR yy_c = yy_ec[YY_SC_TO_UI(*yy_cp)] ; if ( yy_accept[yy_current_state] ) { (yy_last_accepting_state) = yy_current_state; (yy_last_accepting_cpos) = yy_cp; } while ( yy_chk[yy_base[yy_current_state] + yy_c] != yy_current_state ) { yy_current_state = (int) yy_def[yy_current_state]; if ( yy_current_state >= 72 ) yy_c = yy_meta[(unsigned int) yy_c]; } yy_current_state = yy_nxt[yy_base[yy_current_state] + (unsigned int) yy_c]; ++yy_cp; } while ( yy_base[yy_current_state] != 129 ); yy_find_action: yy_act = yy_accept[yy_current_state]; if ( yy_act == 0 ) { /* have to back up */ yy_cp = (yy_last_accepting_cpos); yy_current_state = (yy_last_accepting_state); yy_act = yy_accept[yy_current_state]; } YY_DO_BEFORE_ACTION; if ( yy_act != YY_END_OF_BUFFER && yy_rule_can_match_eol[yy_act] ) { yy_size_t yyl; for ( yyl = 0; yyl < yyleng; ++yyl ) if ( yytext[yyl] == '\n' ) yylineno++; ; } do_action: /* This label is used only to access EOF actions. */ switch ( yy_act ) { /* beginning of action switch */ case 0: /* must back up */ /* undo the effects of YY_DO_BEFORE_ACTION */ *yy_cp = (yy_hold_char); yy_cp = (yy_last_accepting_cpos); yy_current_state = (yy_last_accepting_state); goto yy_find_action; case 1: YY_RULE_SETUP #line 79 "star.l" {return(DLBLOCK);} YY_BREAK case 2: YY_RULE_SETUP #line 80 "star.l" {return(DGLOBAL);} YY_BREAK case 3: YY_RULE_SETUP #line 81 "star.l" {return(DSTOP);} YY_BREAK case 4: YY_RULE_SETUP #line 82 "star.l" {return(DSAVE_HEADING);} YY_BREAK case 5: YY_RULE_SETUP #line 83 "star.l" {return(DSAVE_END);} YY_BREAK case 6: YY_RULE_SETUP #line 84 "star.l" {return(DDATA_HEADING);} YY_BREAK case 7: YY_RULE_SETUP #line 85 "star.l" {return(DDATA_NAME);} YY_BREAK case 8: YY_RULE_SETUP #line 86 "star.l" {/* do nothing */} YY_BREAK case 9: YY_RULE_SETUP #line 87 "star.l" {/* do nothing */} YY_BREAK case 10: /* rule 10 can match eol */ *yy_cp = (yy_hold_char); /* undo effects of setting up yytext */ YY_LINENO_REWIND_TO(yy_cp - 1); (yy_c_buf_p) = yy_cp -= 1; YY_DO_BEFORE_ACTION; /* set up yytext again */ YY_RULE_SETUP #line 88 "star.l" {/* do nothing */} YY_BREAK case 11: /* rule 11 can match eol */ YY_RULE_SETUP #line 90 "star.l" {BEGIN(Alltext);return(DSTART_SC_LINE);} YY_BREAK case 12: /* rule 12 can match eol */ YY_RULE_SETUP #line 91 "star.l" {return(DSC_LINE_OF_TEXT);} YY_BREAK case 13: YY_RULE_SETUP #line 92 "star.l" {BEGIN(INITIAL); return(DEND_SC_LINE);} YY_BREAK case 14: YY_RULE_SETUP #line 95 "star.l" {return(DDATA_VALUE_1);} YY_BREAK case 15: YY_RULE_SETUP #line 97 "star.l" {/* this code borrowed from star.l in starbase. We can't write a rule in flex to accept a quote if the following character is not blank, and accepting the following non-blank may swallow the closing quote! */ char *p; p = yytext; /* step over first quote */ p++; /* scan to "? * (? == null) or (? == space) => end of string, stop */ while ( p = strchr( p, '\'')) if (isspace( *(++p))) { /* (? == space) => push back rest of the input, * S_Q_T_S */ /* this is to avoid side effects in the macro */ int i = yyleng - strlen(p); yyless( i ); } return(DDATA_VALUE_1); } YY_BREAK case 16: YY_RULE_SETUP #line 122 "star.l" {/* this code borrowed from star.l in starbase. We can't write a rule in flex to accept a quote only if the following character is not blank, and writing a quote-nonblank rule may swallow the closing quote. */ char *p; p = yytext; /* step over first quote */ p++; /* scan to '? * (? == null) or (? == space) => end of string, stop */ while ( p = strchr( p, '\"')) if (isspace( *(++p))) { /* (? == space) => push back rest of the input, * S_Q_T_S */ /* this is to avoid side effects in the macro */ int i = yyleng - strlen(p); yyless( i ); } return(DDATA_VALUE_1); } YY_BREAK case 17: YY_RULE_SETUP #line 147 "star.l" {YY_FLUSH_BUFFER; return(DEND);} YY_BREAK case 18: /* rule 18 can match eol */ YY_RULE_SETUP #line 148 "star.l" {/*printf("Stray carriage return...\n");*/} YY_BREAK case 19: YY_RULE_SETUP #line 149 "star.l" { /* printf("Unexpected Character\n");*/ /* printf("<%d>\n",yytext[0]);*/ YY_FLUSH_BUFFER; return(DERROR); } YY_BREAK case 20: YY_RULE_SETUP #line 155 "star.l" ECHO; YY_BREAK #line 1019 "lex.yy.c" case YY_STATE_EOF(INITIAL): case YY_STATE_EOF(Alltext): yyterminate(); case YY_END_OF_BUFFER: { /* Amount of text matched not including the EOB char. */ int yy_amount_of_matched_text = (int) (yy_cp - (yytext_ptr)) - 1; /* Undo the effects of YY_DO_BEFORE_ACTION. */ *yy_cp = (yy_hold_char); YY_RESTORE_YY_MORE_OFFSET if ( YY_CURRENT_BUFFER_LVALUE->yy_buffer_status == YY_BUFFER_NEW ) { /* We're scanning a new file or input source. It's * possible that this happened because the user * just pointed yyin at a new source and called * yylex(). If so, then we have to assure * consistency between YY_CURRENT_BUFFER and our * globals. Here is the right place to do so, because * this is the first action (other than possibly a * back-up) that will match for the new input source. */ (yy_n_chars) = YY_CURRENT_BUFFER_LVALUE->yy_n_chars; YY_CURRENT_BUFFER_LVALUE->yy_input_file = yyin; YY_CURRENT_BUFFER_LVALUE->yy_buffer_status = YY_BUFFER_NORMAL; } /* Note that here we test for yy_c_buf_p "<=" to the position * of the first EOB in the buffer, since yy_c_buf_p will * already have been incremented past the NUL character * (since all states make transitions on EOB to the * end-of-buffer state). Contrast this with the test * in input(). */ if ( (yy_c_buf_p) <= &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars)] ) { /* This was really a NUL. */ yy_state_type yy_next_state; (yy_c_buf_p) = (yytext_ptr) + yy_amount_of_matched_text; yy_current_state = yy_get_previous_state( ); /* Okay, we're now positioned to make the NUL * transition. We couldn't have * yy_get_previous_state() go ahead and do it * for us because it doesn't know how to deal * with the possibility of jamming (and we don't * want to build jamming into it because then it * will run more slowly). */ yy_next_state = yy_try_NUL_trans( yy_current_state ); yy_bp = (yytext_ptr) + YY_MORE_ADJ; if ( yy_next_state ) { /* Consume the NUL. */ yy_cp = ++(yy_c_buf_p); yy_current_state = yy_next_state; goto yy_match; } else { yy_cp = (yy_c_buf_p); goto yy_find_action; } } else switch ( yy_get_next_buffer( ) ) { case EOB_ACT_END_OF_FILE: { (yy_did_buffer_switch_on_eof) = 0; if ( yywrap( ) ) { /* Note: because we've taken care in * yy_get_next_buffer() to have set up * yytext, we can now set up * yy_c_buf_p so that if some total * hoser (like flex itself) wants to * call the scanner after we return the * YY_NULL, it'll still work - another * YY_NULL will get returned. */ (yy_c_buf_p) = (yytext_ptr) + YY_MORE_ADJ; yy_act = YY_STATE_EOF(YY_START); goto do_action; } else { if ( ! (yy_did_buffer_switch_on_eof) ) YY_NEW_FILE; } break; } case EOB_ACT_CONTINUE_SCAN: (yy_c_buf_p) = (yytext_ptr) + yy_amount_of_matched_text; yy_current_state = yy_get_previous_state( ); yy_cp = (yy_c_buf_p); yy_bp = (yytext_ptr) + YY_MORE_ADJ; goto yy_match; case EOB_ACT_LAST_MATCH: (yy_c_buf_p) = &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars)]; yy_current_state = yy_get_previous_state( ); yy_cp = (yy_c_buf_p); yy_bp = (yytext_ptr) + YY_MORE_ADJ; goto yy_find_action; } break; } default: YY_FATAL_ERROR( "fatal flex scanner internal error--no action found" ); } /* end of action switch */ } /* end of scanning one token */ } /* end of user's declarations */ } /* end of yylex */ /* yy_get_next_buffer - try to read in a new buffer * * Returns a code representing an action: * EOB_ACT_LAST_MATCH - * EOB_ACT_CONTINUE_SCAN - continue scanning from current position * EOB_ACT_END_OF_FILE - end of file */ static int yy_get_next_buffer (void) { register char *dest = YY_CURRENT_BUFFER_LVALUE->yy_ch_buf; register char *source = (yytext_ptr); register int number_to_move, i; int ret_val; if ( (yy_c_buf_p) > &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars) + 1] ) YY_FATAL_ERROR( "fatal flex scanner internal error--end of buffer missed" ); if ( YY_CURRENT_BUFFER_LVALUE->yy_fill_buffer == 0 ) { /* Don't try to fill the buffer, so this is an EOF. */ if ( (yy_c_buf_p) - (yytext_ptr) - YY_MORE_ADJ == 1 ) { /* We matched a single character, the EOB, so * treat this as a final EOF. */ return EOB_ACT_END_OF_FILE; } else { /* We matched some text prior to the EOB, first * process it. */ return EOB_ACT_LAST_MATCH; } } /* Try to read more data. */ /* First move last chars to start of buffer. */ number_to_move = (int) ((yy_c_buf_p) - (yytext_ptr)) - 1; for ( i = 0; i < number_to_move; ++i ) *(dest++) = *(source++); if ( YY_CURRENT_BUFFER_LVALUE->yy_buffer_status == YY_BUFFER_EOF_PENDING ) /* don't do the read, it's not guaranteed to return an EOF, * just force an EOF */ YY_CURRENT_BUFFER_LVALUE->yy_n_chars = (yy_n_chars) = 0; else { yy_size_t num_to_read = YY_CURRENT_BUFFER_LVALUE->yy_buf_size - number_to_move - 1; while ( num_to_read <= 0 ) { /* Not enough room in the buffer - grow it. */ /* just a shorter name for the current buffer */ YY_BUFFER_STATE b = YY_CURRENT_BUFFER_LVALUE; int yy_c_buf_p_offset = (int) ((yy_c_buf_p) - b->yy_ch_buf); if ( b->yy_is_our_buffer ) { yy_size_t new_size = b->yy_buf_size * 2; if ( new_size <= 0 ) b->yy_buf_size += b->yy_buf_size / 8; else b->yy_buf_size *= 2; b->yy_ch_buf = (char *) /* Include room in for 2 EOB chars. */ yyrealloc((void *) b->yy_ch_buf,b->yy_buf_size + 2 ); } else /* Can't grow it, we don't own it. */ b->yy_ch_buf = 0; if ( ! b->yy_ch_buf ) YY_FATAL_ERROR( "fatal error - scanner input buffer overflow" ); (yy_c_buf_p) = &b->yy_ch_buf[yy_c_buf_p_offset]; num_to_read = YY_CURRENT_BUFFER_LVALUE->yy_buf_size - number_to_move - 1; } if ( num_to_read > YY_READ_BUF_SIZE ) num_to_read = YY_READ_BUF_SIZE; /* Read in more data. */ YY_INPUT( (&YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[number_to_move]), (yy_n_chars), num_to_read ); YY_CURRENT_BUFFER_LVALUE->yy_n_chars = (yy_n_chars); } if ( (yy_n_chars) == 0 ) { if ( number_to_move == YY_MORE_ADJ ) { ret_val = EOB_ACT_END_OF_FILE; yyrestart(yyin ); } else { ret_val = EOB_ACT_LAST_MATCH; YY_CURRENT_BUFFER_LVALUE->yy_buffer_status = YY_BUFFER_EOF_PENDING; } } else ret_val = EOB_ACT_CONTINUE_SCAN; if ((yy_size_t) ((yy_n_chars) + number_to_move) > YY_CURRENT_BUFFER_LVALUE->yy_buf_size) { /* Extend the array by 50%, plus the number we really need. */ yy_size_t new_size = (yy_n_chars) + number_to_move + ((yy_n_chars) >> 1); YY_CURRENT_BUFFER_LVALUE->yy_ch_buf = (char *) yyrealloc((void *) YY_CURRENT_BUFFER_LVALUE->yy_ch_buf,new_size ); if ( ! YY_CURRENT_BUFFER_LVALUE->yy_ch_buf ) YY_FATAL_ERROR( "out of dynamic memory in yy_get_next_buffer()" ); } (yy_n_chars) += number_to_move; YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars)] = YY_END_OF_BUFFER_CHAR; YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars) + 1] = YY_END_OF_BUFFER_CHAR; (yytext_ptr) = &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[0]; return ret_val; } /* yy_get_previous_state - get the state just before the EOB char was reached */ static yy_state_type yy_get_previous_state (void) { register yy_state_type yy_current_state; register char *yy_cp; yy_current_state = (yy_start); for ( yy_cp = (yytext_ptr) + YY_MORE_ADJ; yy_cp < (yy_c_buf_p); ++yy_cp ) { register YY_CHAR yy_c = (*yy_cp ? yy_ec[YY_SC_TO_UI(*yy_cp)] : 23); if ( yy_accept[yy_current_state] ) { (yy_last_accepting_state) = yy_current_state; (yy_last_accepting_cpos) = yy_cp; } while ( yy_chk[yy_base[yy_current_state] + yy_c] != yy_current_state ) { yy_current_state = (int) yy_def[yy_current_state]; if ( yy_current_state >= 72 ) yy_c = yy_meta[(unsigned int) yy_c]; } yy_current_state = yy_nxt[yy_base[yy_current_state] + (unsigned int) yy_c]; } return yy_current_state; } /* yy_try_NUL_trans - try to make a transition on the NUL character * * synopsis * next_state = yy_try_NUL_trans( current_state ); */ static yy_state_type yy_try_NUL_trans (yy_state_type yy_current_state ) { register int yy_is_jam; register char *yy_cp = (yy_c_buf_p); register YY_CHAR yy_c = 23; if ( yy_accept[yy_current_state] ) { (yy_last_accepting_state) = yy_current_state; (yy_last_accepting_cpos) = yy_cp; } while ( yy_chk[yy_base[yy_current_state] + yy_c] != yy_current_state ) { yy_current_state = (int) yy_def[yy_current_state]; if ( yy_current_state >= 72 ) yy_c = yy_meta[(unsigned int) yy_c]; } yy_current_state = yy_nxt[yy_base[yy_current_state] + (unsigned int) yy_c]; yy_is_jam = (yy_current_state == 71); return yy_is_jam ? 0 : yy_current_state; } static void yyunput (int c, register char * yy_bp ) { register char *yy_cp; yy_cp = (yy_c_buf_p); /* undo effects of setting up yytext */ *yy_cp = (yy_hold_char); if ( yy_cp < YY_CURRENT_BUFFER_LVALUE->yy_ch_buf + 2 ) { /* need to shift things up to make room */ /* +2 for EOB chars. */ register yy_size_t number_to_move = (yy_n_chars) + 2; register char *dest = &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[ YY_CURRENT_BUFFER_LVALUE->yy_buf_size + 2]; register char *source = &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[number_to_move]; while ( source > YY_CURRENT_BUFFER_LVALUE->yy_ch_buf ) *--dest = *--source; yy_cp += (int) (dest - source); yy_bp += (int) (dest - source); YY_CURRENT_BUFFER_LVALUE->yy_n_chars = (yy_n_chars) = YY_CURRENT_BUFFER_LVALUE->yy_buf_size; if ( yy_cp < YY_CURRENT_BUFFER_LVALUE->yy_ch_buf + 2 ) YY_FATAL_ERROR( "flex scanner push-back overflow" ); } *--yy_cp = (char) c; if ( c == '\n' ){ --yylineno; } (yytext_ptr) = yy_bp; (yy_hold_char) = *yy_cp; (yy_c_buf_p) = yy_cp; } #ifndef YY_NO_INPUT #ifdef __cplusplus static int yyinput (void) #else static int input (void) #endif { int c; *(yy_c_buf_p) = (yy_hold_char); if ( *(yy_c_buf_p) == YY_END_OF_BUFFER_CHAR ) { /* yy_c_buf_p now points to the character we want to return. * If this occurs *before* the EOB characters, then it's a * valid NUL; if not, then we've hit the end of the buffer. */ if ( (yy_c_buf_p) < &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars)] ) /* This was really a NUL. */ *(yy_c_buf_p) = '\0'; else { /* need more input */ yy_size_t offset = (yy_c_buf_p) - (yytext_ptr); ++(yy_c_buf_p); switch ( yy_get_next_buffer( ) ) { case EOB_ACT_LAST_MATCH: /* This happens because yy_g_n_b() * sees that we've accumulated a * token and flags that we need to * try matching the token before * proceeding. But for input(), * there's no matching to consider. * So convert the EOB_ACT_LAST_MATCH * to EOB_ACT_END_OF_FILE. */ /* Reset buffer status. */ yyrestart(yyin ); /*FALLTHROUGH*/ case EOB_ACT_END_OF_FILE: { if ( yywrap( ) ) return EOF; if ( ! (yy_did_buffer_switch_on_eof) ) YY_NEW_FILE; #ifdef __cplusplus return yyinput(); #else return input(); #endif } case EOB_ACT_CONTINUE_SCAN: (yy_c_buf_p) = (yytext_ptr) + offset; break; } } } c = *(unsigned char *) (yy_c_buf_p); /* cast for 8-bit char's */ *(yy_c_buf_p) = '\0'; /* preserve yytext */ (yy_hold_char) = *++(yy_c_buf_p); if ( c == '\n' ) yylineno++; ; return c; } #endif /* ifndef YY_NO_INPUT */ /** Immediately switch to a different input stream. * @param input_file A readable stream. * * @note This function does not reset the start condition to @c INITIAL . */ void yyrestart (FILE * input_file ) { if ( ! YY_CURRENT_BUFFER ){ yyensure_buffer_stack (); YY_CURRENT_BUFFER_LVALUE = yy_create_buffer(yyin,YY_BUF_SIZE ); } yy_init_buffer(YY_CURRENT_BUFFER,input_file ); yy_load_buffer_state( ); } /** Switch to a different input buffer. * @param new_buffer The new input buffer. * */ void yy_switch_to_buffer (YY_BUFFER_STATE new_buffer ) { /* TODO. We should be able to replace this entire function body * with * yypop_buffer_state(); * yypush_buffer_state(new_buffer); */ yyensure_buffer_stack (); if ( YY_CURRENT_BUFFER == new_buffer ) return; if ( YY_CURRENT_BUFFER ) { /* Flush out information for old buffer. */ *(yy_c_buf_p) = (yy_hold_char); YY_CURRENT_BUFFER_LVALUE->yy_buf_pos = (yy_c_buf_p); YY_CURRENT_BUFFER_LVALUE->yy_n_chars = (yy_n_chars); } YY_CURRENT_BUFFER_LVALUE = new_buffer; yy_load_buffer_state( ); /* We don't actually know whether we did this switch during * EOF (yywrap()) processing, but the only time this flag * is looked at is after yywrap() is called, so it's safe * to go ahead and always set it. */ (yy_did_buffer_switch_on_eof) = 1; } static void yy_load_buffer_state (void) { (yy_n_chars) = YY_CURRENT_BUFFER_LVALUE->yy_n_chars; (yytext_ptr) = (yy_c_buf_p) = YY_CURRENT_BUFFER_LVALUE->yy_buf_pos; yyin = YY_CURRENT_BUFFER_LVALUE->yy_input_file; (yy_hold_char) = *(yy_c_buf_p); } /** Allocate and initialize an input buffer state. * @param file A readable stream. * @param size The character buffer size in bytes. When in doubt, use @c YY_BUF_SIZE. * * @return the allocated buffer state. */ YY_BUFFER_STATE yy_create_buffer (FILE * file, int size ) { YY_BUFFER_STATE b; b = (YY_BUFFER_STATE) yyalloc(sizeof( struct yy_buffer_state ) ); if ( ! b ) YY_FATAL_ERROR( "out of dynamic memory in yy_create_buffer()" ); b->yy_buf_size = size; /* yy_ch_buf has to be 2 characters longer than the size given because * we need to put in 2 end-of-buffer characters. */ b->yy_ch_buf = (char *) yyalloc(b->yy_buf_size + 2 ); if ( ! b->yy_ch_buf ) YY_FATAL_ERROR( "out of dynamic memory in yy_create_buffer()" ); b->yy_is_our_buffer = 1; yy_init_buffer(b,file ); return b; } /** Destroy the buffer. * @param b a buffer created with yy_create_buffer() * */ void yy_delete_buffer (YY_BUFFER_STATE b ) { if ( ! b ) return; if ( b == YY_CURRENT_BUFFER ) /* Not sure if we should pop here. */ YY_CURRENT_BUFFER_LVALUE = (YY_BUFFER_STATE) 0; if ( b->yy_is_our_buffer ) yyfree((void *) b->yy_ch_buf ); yyfree((void *) b ); } /* Initializes or reinitializes a buffer. * This function is sometimes called more than once on the same buffer, * such as during a yyrestart() or at EOF. */ static void yy_init_buffer (YY_BUFFER_STATE b, FILE * file ) { int oerrno = errno; yy_flush_buffer(b ); b->yy_input_file = file; b->yy_fill_buffer = 1; /* If b is the current buffer, then yy_init_buffer was _probably_ * called from yyrestart() or through yy_get_next_buffer. * In that case, we don't want to reset the lineno or column. */ if (b != YY_CURRENT_BUFFER){ b->yy_bs_lineno = 1; b->yy_bs_column = 0; } b->yy_is_interactive = file ? (isatty( fileno(file) ) > 0) : 0; errno = oerrno; } /** Discard all buffered characters. On the next scan, YY_INPUT will be called. * @param b the buffer state to be flushed, usually @c YY_CURRENT_BUFFER. * */ void yy_flush_buffer (YY_BUFFER_STATE b ) { if ( ! b ) return; b->yy_n_chars = 0; /* We always need two end-of-buffer characters. The first causes * a transition to the end-of-buffer state. The second causes * a jam in that state. */ b->yy_ch_buf[0] = YY_END_OF_BUFFER_CHAR; b->yy_ch_buf[1] = YY_END_OF_BUFFER_CHAR; b->yy_buf_pos = &b->yy_ch_buf[0]; b->yy_at_bol = 1; b->yy_buffer_status = YY_BUFFER_NEW; if ( b == YY_CURRENT_BUFFER ) yy_load_buffer_state( ); } /** Pushes the new state onto the stack. The new state becomes * the current state. This function will allocate the stack * if necessary. * @param new_buffer The new state. * */ void yypush_buffer_state (YY_BUFFER_STATE new_buffer ) { if (new_buffer == NULL) return; yyensure_buffer_stack(); /* This block is copied from yy_switch_to_buffer. */ if ( YY_CURRENT_BUFFER ) { /* Flush out information for old buffer. */ *(yy_c_buf_p) = (yy_hold_char); YY_CURRENT_BUFFER_LVALUE->yy_buf_pos = (yy_c_buf_p); YY_CURRENT_BUFFER_LVALUE->yy_n_chars = (yy_n_chars); } /* Only push if top exists. Otherwise, replace top. */ if (YY_CURRENT_BUFFER) (yy_buffer_stack_top)++; YY_CURRENT_BUFFER_LVALUE = new_buffer; /* copied from yy_switch_to_buffer. */ yy_load_buffer_state( ); (yy_did_buffer_switch_on_eof) = 1; } /** Removes and deletes the top of the stack, if present. * The next element becomes the new top. * */ void yypop_buffer_state (void) { if (!YY_CURRENT_BUFFER) return; yy_delete_buffer(YY_CURRENT_BUFFER ); YY_CURRENT_BUFFER_LVALUE = NULL; if ((yy_buffer_stack_top) > 0) --(yy_buffer_stack_top); if (YY_CURRENT_BUFFER) { yy_load_buffer_state( ); (yy_did_buffer_switch_on_eof) = 1; } } /* Allocates the stack if it does not exist. * Guarantees space for at least one push. */ static void yyensure_buffer_stack (void) { yy_size_t num_to_alloc; if (!(yy_buffer_stack)) { /* First allocation is just for 2 elements, since we don't know if this * scanner will even need a stack. We use 2 instead of 1 to avoid an * immediate realloc on the next call. */ num_to_alloc = 1; (yy_buffer_stack) = (struct yy_buffer_state**)yyalloc (num_to_alloc * sizeof(struct yy_buffer_state*) ); if ( ! (yy_buffer_stack) ) YY_FATAL_ERROR( "out of dynamic memory in yyensure_buffer_stack()" ); memset((yy_buffer_stack), 0, num_to_alloc * sizeof(struct yy_buffer_state*)); (yy_buffer_stack_max) = num_to_alloc; (yy_buffer_stack_top) = 0; return; } if ((yy_buffer_stack_top) >= ((yy_buffer_stack_max)) - 1){ /* Increase the buffer to prepare for a possible push. */ int grow_size = 8 /* arbitrary grow size */; num_to_alloc = (yy_buffer_stack_max) + grow_size; (yy_buffer_stack) = (struct yy_buffer_state**)yyrealloc ((yy_buffer_stack), num_to_alloc * sizeof(struct yy_buffer_state*) ); if ( ! (yy_buffer_stack) ) YY_FATAL_ERROR( "out of dynamic memory in yyensure_buffer_stack()" ); /* zero only the new slots.*/ memset((yy_buffer_stack) + (yy_buffer_stack_max), 0, grow_size * sizeof(struct yy_buffer_state*)); (yy_buffer_stack_max) = num_to_alloc; } } /** Setup the input buffer state to scan directly from a user-specified character buffer. * @param base the character buffer * @param size the size in bytes of the character buffer * * @return the newly allocated buffer state object. */ YY_BUFFER_STATE yy_scan_buffer (char * base, yy_size_t size ) { YY_BUFFER_STATE b; if ( size < 2 || base[size-2] != YY_END_OF_BUFFER_CHAR || base[size-1] != YY_END_OF_BUFFER_CHAR ) /* They forgot to leave room for the EOB's. */ return 0; b = (YY_BUFFER_STATE) yyalloc(sizeof( struct yy_buffer_state ) ); if ( ! b ) YY_FATAL_ERROR( "out of dynamic memory in yy_scan_buffer()" ); b->yy_buf_size = size - 2; /* "- 2" to take care of EOB's */ b->yy_buf_pos = b->yy_ch_buf = base; b->yy_is_our_buffer = 0; b->yy_input_file = 0; b->yy_n_chars = b->yy_buf_size; b->yy_is_interactive = 0; b->yy_at_bol = 1; b->yy_fill_buffer = 0; b->yy_buffer_status = YY_BUFFER_NEW; yy_switch_to_buffer(b ); return b; } /** Setup the input buffer state to scan a string. The next call to yylex() will * scan from a @e copy of @a str. * @param yystr a NUL-terminated string to scan * * @return the newly allocated buffer state object. * @note If you want to scan bytes that may contain NUL values, then use * yy_scan_bytes() instead. */ YY_BUFFER_STATE yy_scan_string (yyconst char * yystr ) { return yy_scan_bytes(yystr,strlen(yystr) ); } /** Setup the input buffer state to scan the given bytes. The next call to yylex() will * scan from a @e copy of @a bytes. * @param yybytes the byte buffer to scan * @param _yybytes_len the number of bytes in the buffer pointed to by @a bytes. * * @return the newly allocated buffer state object. */ YY_BUFFER_STATE yy_scan_bytes (yyconst char * yybytes, yy_size_t _yybytes_len ) { YY_BUFFER_STATE b; char *buf; yy_size_t n; yy_size_t i; /* Get memory for full buffer, including space for trailing EOB's. */ n = _yybytes_len + 2; buf = (char *) yyalloc(n ); if ( ! buf ) YY_FATAL_ERROR( "out of dynamic memory in yy_scan_bytes()" ); for ( i = 0; i < _yybytes_len; ++i ) buf[i] = yybytes[i]; buf[_yybytes_len] = buf[_yybytes_len+1] = YY_END_OF_BUFFER_CHAR; b = yy_scan_buffer(buf,n ); if ( ! b ) YY_FATAL_ERROR( "bad buffer in yy_scan_bytes()" ); /* It's okay to grow etc. this buffer, and we should throw it * away when we're done. */ b->yy_is_our_buffer = 1; return b; } #ifndef YY_EXIT_FAILURE #define YY_EXIT_FAILURE 2 #endif static void yy_fatal_error (yyconst char* msg ) { (void) fprintf( stderr, "%s\n", msg ); exit( YY_EXIT_FAILURE ); } /* Redefine yyless() so it works in section 3 code. */ #undef yyless #define yyless(n) \ do \ { \ /* Undo effects of setting up yytext. */ \ int yyless_macro_arg = (n); \ YY_LESS_LINENO(yyless_macro_arg);\ yytext[yyleng] = (yy_hold_char); \ (yy_c_buf_p) = yytext + yyless_macro_arg; \ (yy_hold_char) = *(yy_c_buf_p); \ *(yy_c_buf_p) = '\0'; \ yyleng = yyless_macro_arg; \ } \ while ( 0 ) /* Accessor methods (get/set functions) to struct members. */ /** Get the current line number. * */ int yyget_lineno (void) { return yylineno; } /** Get the input stream. * */ FILE *yyget_in (void) { return yyin; } /** Get the output stream. * */ FILE *yyget_out (void) { return yyout; } /** Get the length of the current token. * */ yy_size_t yyget_leng (void) { return yyleng; } /** Get the current token. * */ char *yyget_text (void) { return yytext; } /** Set the current line number. * @param line_number * */ void yyset_lineno (int line_number ) { yylineno = line_number; } /** Set the input stream. This does not discard the current * input buffer. * @param in_str A readable stream. * * @see yy_switch_to_buffer */ void yyset_in (FILE * in_str ) { yyin = in_str ; } void yyset_out (FILE * out_str ) { yyout = out_str ; } int yyget_debug (void) { return yy_flex_debug; } void yyset_debug (int bdebug ) { yy_flex_debug = bdebug ; } static int yy_init_globals (void) { /* Initialization is the same as for the non-reentrant scanner. * This function is called from yylex_destroy(), so don't allocate here. */ /* We do not touch yylineno unless the option is enabled. */ yylineno = 1; (yy_buffer_stack) = 0; (yy_buffer_stack_top) = 0; (yy_buffer_stack_max) = 0; (yy_c_buf_p) = (char *) 0; (yy_init) = 0; (yy_start) = 0; /* Defined in main.c */ #ifdef YY_STDINIT yyin = stdin; yyout = stdout; #else yyin = (FILE *) 0; yyout = (FILE *) 0; #endif /* For future reference: Set errno on error, since we are called by * yylex_init() */ return 0; } /* yylex_destroy is for both reentrant and non-reentrant scanners. */ int yylex_destroy (void) { /* Pop the buffer stack, destroying each element. */ while(YY_CURRENT_BUFFER){ yy_delete_buffer(YY_CURRENT_BUFFER ); YY_CURRENT_BUFFER_LVALUE = NULL; yypop_buffer_state(); } /* Destroy the stack itself. */ yyfree((yy_buffer_stack) ); (yy_buffer_stack) = NULL; /* Reset the globals. This is important in a non-reentrant scanner so the next time * yylex() is called, initialization will occur. */ yy_init_globals( ); return 0; } /* * Internal utility routines. */ #ifndef yytext_ptr static void yy_flex_strncpy (char* s1, yyconst char * s2, int n ) { register int i; for ( i = 0; i < n; ++i ) s1[i] = s2[i]; } #endif #ifdef YY_NEED_STRLEN static int yy_flex_strlen (yyconst char * s ) { register int n; for ( n = 0; s[n]; ++n ) ; return n; } #endif void *yyalloc (yy_size_t size ) { return (void *) malloc( size ); } void *yyrealloc (void * ptr, yy_size_t size ) { /* The cast to (char *) in the following accommodates both * implementations that use char* generic pointers, and those * that use void* generic pointers. It works with the latter * because both ANSI C and C++ allow castless assignment from * any pointer type to void*, and deal with argument conversions * as though doing an assignment. */ return (void *) realloc( (char *) ptr, size ); } void yyfree (void * ptr ) { free( (char *) ptr ); /* see yyrealloc() for (char *) cast */ } #define YYTABLES_NAME "yytables" #line 154 "star.l" /* This routine is called during initialisation to avoid any problems which might arise due to a syntax error not re-initialising the scanner. Each time the scanner is initialised, the buffer is flushed */ void star_clear(void) { yy_flush_buffer(YY_CURRENT_BUFFER); yylineno = 0; BEGIN(INITIAL); } pycifrw-4.4.6/src/lib/py_star_scan.c000066400000000000000000000135421452033532300174030ustar00rootroot00000000000000/* Call our flex scanner */ #include "Python.h" #include #define STAR_SCANNER #include "star_scanner.h" #if PY_MAJOR_VERSION >= 3 #define MOD_ERROR_VAL NULL #define MOD_SUCCESS_VAL(val) val #define MOD_INIT(name) PyMODINIT_FUNC PyInit_##name(void) #define MOD_DEF(ob, name, doc, methods) \ static struct PyModuleDef moduledef = { \ PyModuleDef_HEAD_INIT, name, doc, -1, methods, }; \ ob = PyModule_Create(&moduledef); #else #define MOD_ERROR_VAL #define MOD_SUCCESS_VAL(val) #define MOD_INIT(name) void init##name(void) #define MOD_DEF(ob, name, doc, methods) \ ob = Py_InitModule3(name, methods, doc); #endif static PyObject * get_input(PyObject * self, PyObject * args); static PyObject * flex_scan(PyObject * self,PyObject * args); static PyObject * get_token(PyObject * self,PyObject * args); static PyObject * drop_mem(PyObject * self,PyObject * args); static PyObject * get_last_ten(PyObject * self,PyObject * args); static PyMethodDef StarScanMethods[] = { {"prepare",get_input, METH_VARARGS,"Prepare scanner input"}, {"scan", flex_scan, METH_VARARGS, "Get next token"}, {"token",get_token, METH_VARARGS, "Return i'th token"}, {"last_ten",get_last_ten, METH_VARARGS, "Return last 10 tokens"}, {"cleanup", drop_mem, METH_VARARGS, "Free used memory"}, {NULL,NULL,0,NULL} }; //Module initialisation for Python 2 and 3 MOD_INIT(StarScan) { PyObject *m; MOD_DEF(m,"StarScan","A tokeniser for Star files", StarScanMethods) if(m==NULL) return MOD_ERROR_VAL; token_list = NULL; value_list = NULL; line_no_list = NULL; current_len = 0; alloc_mem = 0; #if PY_MAJOR_VERSION >= 3 return m; #endif } /* We need to read from the text string that the Python scanner uses, so we get a handle on the string and use that to feed flex. We allow a Unicode string that is UTF8 encoded. */ static PyObject * get_input(PyObject * self, PyObject * args) { PyObject * str_arg; /* A python string object in theory */ int i; if(!(PyArg_ParseTuple(args,"U",&str_arg))) return NULL; #if PY_MAJOR_VERSION >= 3 input_string = PyUnicode_AsUTF8(str_arg); #else input_string = PyString_AsString(str_arg); #endif string_pos = 0; in_string_len = strlen(input_string); star_clear(); for(i=0;ialloc_mem) { token_list = (int *) realloc(token_list,(alloc_mem+MEM_ALLOC_SIZE)*sizeof(int *)); line_no_list = (int *) realloc(line_no_list,(alloc_mem+MEM_ALLOC_SIZE)*sizeof(int *)); value_list = (PyObject **) realloc(value_list,(alloc_mem+MEM_ALLOC_SIZE)*sizeof(PyObject **)); alloc_mem += MEM_ALLOC_SIZE; /* printf("Expanded memory, val=%x,tok=%x\n",value_list,token_list);*/ } /* store latest values */ save_str = (char *) malloc((yyleng+1)*sizeof(char *)); /* printf("Got memory for string %s length %d at %x\n",yytext,yyleng+1,save_str);*/ strncpy(save_str,yytext,yyleng+1); value_list[current_len] = PyUnicode_FromString(save_str); /* new reference */ token_list[current_len] = tok_id; line_no_list[current_len] = yylineno; current_len++; /* return(Py_BuildValue("(iiss)",0,0,token_str,yytext));*/ return(Py_BuildValue("")); } static PyObject * get_token(PyObject * self, PyObject * args) { int list_pos; if(!(PyArg_ParseTuple(args,"i",&list_pos))) return NULL; /* printf("Getting token %d\n",list_pos);*/ if(list_pos==current_len) flex_scan(self,args); if(list_pos #include #include "star_scanner.h" #define YY_DECL int star_scanner() /* redefine YY_INPUT to come from our global string */ #define YY_INPUT(buf,result,max_size)\ {\ if(string_pos == in_string_len) result = YY_NULL;\ if(string_pos + max_size <= in_string_len) {\ strncpy(buf,input_string+string_pos,max_size);\ string_pos +=max_size;\ result =max_size;\ } else {\ strncpy(buf,input_string+string_pos,in_string_len - string_pos);\ result = in_string_len - string_pos;\ string_pos = in_string_len;\ }\ } %} /* These have been modified from starbase, as they allow all sorts of forbidden characters */ a [aA] b [bB] d [dD] e [eE] g [gG] l [lL] o [oO] p [pP] s [sS] t [tT] v [vV] Dollar \$ Data_ {d}{a}{t}{a}_ Loop_ {l}{o}{o}{p}_ Global_ {g}{l}{o}{b}{a}{l}_ Stop_ {s}{t}{o}{p}_ Save_ {s}{a}{v}{e}_ Char [^\n\r\0] TrueChar [][!%&\(\)*+,./:<=>?@0-9A-Za-z\\^`{}|~"#$';_ \t-] Blank [\n \t\r\0] NonBlank [^\n \t\r] TrueNonBlank [][!%&\(\)*+,./:<=>?@0-9A-Za-z\\^`{}|~"#$';_-] NonDQuote [^\n\r"\0] NonSQuote [^\n\r'\0] NotUnderscore [^\n \r\t_\0] Space [\t ] Spaces [\t ]* Comment #[^\n\r]* EndOfLine {Spaces}({Comment})?(\n|\r|\r\n) %a 4000 %o 6000 %x Alltext %option noyywrap %option yylineno /* Lex Rules fo a STAR File */ %% {Loop_} {return(DLBLOCK);} {Global_} {return(DGLOBAL);} {Stop_} {return(DSTOP);} {Save_}{TrueNonBlank}+ {return(DSAVE_HEADING);} {Save_} {return(DSAVE_END);} {Data_}{TrueNonBlank}+ {return(DDATA_HEADING);} _{TrueNonBlank}+ {return(DDATA_NAME);} {Spaces} {/* do nothing */} {Comment} {/* do nothing */} {EndOfLine}/[^;] {/* do nothing */} (\n|\r\n);({TrueChar})*(\r\n|\r|\n)+ {BEGIN(Alltext);return(DSTART_SC_LINE);} [^;\r\n]({TrueChar})*(\r\n|\r|\n)+ {return(DSC_LINE_OF_TEXT);} ; {BEGIN(INITIAL); return(DEND_SC_LINE);} ([^\n\r\t \"#$\'_\[\]\0]{TrueNonBlank}*) {return(DDATA_VALUE_1);} \'{TrueChar}*\' {/* this code borrowed from star.l in starbase. We can't write a rule in flex to accept a quote if the following character is not blank, and accepting the following non-blank may swallow the closing quote! */ char *p; p = yytext; /* step over first quote */ p++; /* scan to "? * (? == null) or (? == space) => end of string, stop */ while ( p = strchr( p, '\'')) if (isspace( *(++p))) { /* (? == space) => push back rest of the input, * S_Q_T_S */ /* this is to avoid side effects in the macro */ int i = yyleng - strlen(p); yyless( i ); } return(DDATA_VALUE_1); } \"{TrueChar}*\" {/* this code borrowed from star.l in starbase. We can't write a rule in flex to accept a quote only if the following character is not blank, and writing a quote-nonblank rule may swallow the closing quote. */ char *p; p = yytext; /* step over first quote */ p++; /* scan to '? * (? == null) or (? == space) => end of string, stop */ while ( p = strchr( p, '\"')) if (isspace( *(++p))) { /* (? == space) => push back rest of the input, * S_Q_T_S */ /* this is to avoid side effects in the macro */ int i = yyleng - strlen(p); yyless( i ); } return(DDATA_VALUE_1); } \0 {YY_FLUSH_BUFFER; return(DEND);} [\n] {/*printf("Stray carriage return...\n");*/} . { /* printf("Unexpected Character\n");*/ /* printf("<%d>\n",yytext[0]);*/ YY_FLUSH_BUFFER; return(DERROR); } %% /* This routine is called during initialisation to avoid any problems which might arise due to a syntax error not re-initialising the scanner. Each time the scanner is initialised, the buffer is flushed */ void star_clear(void) { yy_flush_buffer(YY_CURRENT_BUFFER); yylineno = 0; BEGIN(INITIAL); } pycifrw-4.4.6/src/lib/star_scanner.h000066400000000000000000000024331452033532300174020ustar00rootroot00000000000000#ifdef STAR_SCANNER /* The defines give the position of the token in this array */ char * tokens[] = {"END","LBLOCK","GLOBAL","STOP", "save_heading","save_end", "data_heading","data_name", "start_sc_line","sc_line_of_text", "end_sc_line","data_value_1", "(error)"}; char * input_string; /* where flex gets input */ size_t string_pos; /* current position */ size_t in_string_len; /* total length */ int * token_list; /* list of tokens */ int * line_no_list; /* list of token positions */ PyObject ** value_list; /* list of values */ size_t alloc_mem; /* How much allocated */ size_t current_len; /* Length of list */ #define MEM_ALLOC_SIZE 4192 /* Allocation block size */ extern int star_scanner(void); extern void star_clear(void); extern char * yytext; extern size_t yyleng; extern size_t yylineno; #else extern char * input_string; extern size_t string_pos; extern size_t in_string_len; #endif /* defines to index into the token list */ #define DEND 0 #define DLBLOCK 1 #define DGLOBAL 2 #define DSTOP 3 #define DSAVE_HEADING 4 #define DSAVE_END 5 #define DDATA_HEADING 6 #define DDATA_NAME 7 #define DSTART_SC_LINE 8 #define DSC_LINE_OF_TEXT 9 #define DEND_SC_LINE 10 #define DDATA_VALUE_1 11 #define DERROR 12 pycifrw-4.4.6/src/testfile000066400000000000000000000031321452033532300155400ustar00rootroot00000000000000# This is a test file data_testblock _item_1 'Some data' _item_2 Some_underline_data _item_3 34.2332 _item_4 ; Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj ; loop_ _item_5 _item_6 _item_7 1 5 a 2 6 b 3 7 c 4 8 d ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving and # transmission. # # For information on this file format, follow the CIF links at # http://www.iucr.org ########################################################################## data_testblock _item_1 'Some data' _item_2 Some_underline_data _item_3 34.2332 _item_4 ; Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj ; loop_ _item_5 _item_6 _item_7 1 5 a 2 6 b 3 7 c 4 8 d pycifrw-4.4.6/src/yapps3/000077500000000000000000000000001452033532300152165ustar00rootroot00000000000000pycifrw-4.4.6/src/yapps3/ChangeLog000066400000000000000000000073051452033532300167750ustar00rootroot000000000000002003-08-27 Amit Patel * *: (VERSION) Release 2.1.1 * *: Added a test/ directory for test cases; I had previously put tests in the examples/ directory, which is a bad place to put them. Examples are useful for learning how Yapps works. Tests are for testing specific features of Yapps. * parsetree.py (Plus.update): Fixed a long-standing bug in which the FOLLOW set of 'a'+ would include 'a'. In theory this makes no practical difference because the 'a'+ rule eats up all the 'a' tokens anyway. However, it makes error messages a little bit more confusing because they imply that an 'a' can follow. * yappsrt.py (print_error): Incorporated the context object into the printing of error messages. 2003-08-12 Amit Patel * *: (VERSION) Release 2.1.0 * parsetree.py: Improved error message generation. Instead of relying on the scanner to produce errors, the parser now checks things explicitly and produces errors directly. The parser has better knowledge of the context, so its error messages are more precise and helpful. * yapps_grammar.g: Instead of setting self.rule in the setup() method, pass it in the constructor. To make it available at construction time, pass it along as another attribute in the attribute grammar. 2003-08-11 Amit Patel * parsetree.py: Generated parsers now include a context object that describes the parse rule stack. For example, while parsing rule A, called from rule B, called from rule D, the context object will let you reconstruct the path D > B > A. [Thanks David Morley] * *: Removed all output when things are working properly; all warnings/errors now go to stderr. * yapps_grammar.g: Added support for A? meaning an optional A. This is equivalent to [A]. * yapps2.py: Design - refactored yapps2.py into yapps2.py + grammar.py + parsetree.py. grammar.py is automatically generated from grammar.g. Added lots of docstrings. 2003-08-09 Amit Patel * yapps2.py: Documentation - added doctest tests to some of the set algorithms in class Generator. * yapps2.py: Style - removed "import *" everywhere. * yapps2.py: Style - moved to Python 2 -- string methods, list comprehensions, inline syntax for apply 2003-07-28 Amit Patel * *: (VERSION) Release 2.0.4 * yappsrt.py: Style - replaced raising string exceptions with raising class exceptions. [Thanks Alex Verstak] * yappsrt.py: (SyntaxError) Bug fix - SyntaxError.__init__ should call Exception.__init__ * yapps2.py: Bug fix - identifiers in grammar rules that had digits in them were not accessible in the {{python code}} sections of the grammar. * yapps2.py: Style - changed "b >= a and b < c" to "a <= b < c" * yapps2.py: Style - change "`expr`" to "repr(expr)" 2002-08-00 Amit Patel * *: (VERSION) Release 2.0.3 * yapps2.py: Bug fix - inline tokens using the r"" syntax weren't treated properly. 2002-04-00 Amit Patel * *: (VERSION) Release 2.0.2 * yapps2.py: Bug fix - when generating the "else" clause, if the comment was too long, Yapps was not emitting a newline. [Thanks Steven Engelhardt] 2001-10-00 Amit Patel * *: (VERSION) Release 2.0.1 * yappsrt.py: (SyntaxError) Style - the exception classes now inherit from Exception. [Thanks Rich Salz] * yappsrt.py: (Scanner) Performance - instead of passing the set of tokens into the scanner at initialization time, we build the list at compile time. You can still override the default list per instance of the scanner, but in the common case, we don't have to rebuild the token list. [Thanks Amaury Forgeot d'Arc] pycifrw-4.4.6/src/yapps3/LICENSE000066400000000000000000000021111452033532300162160ustar00rootroot00000000000000 Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. pycifrw-4.4.6/src/yapps3/NOTES000066400000000000000000000057131452033532300160370ustar00rootroot00000000000000[Last updated August 11, 2003] Notes for myself: Document the LINENO trick Add a way to have a self-contained mode that doesn't require yappsrt? Add a debugging mode that helps you understand how the grammar is constructed and how things are being parsed Optimize (remove) unused variables Yapps produces a bunch of inline list literals. We should be able to instead create these lists as class variables (but this makes it harder to read the code). Also, 'A in X' could be written 'X.has_key(A)' if we can convert the lists into dictionaries ahead of time. Add a convenience to automatically gather up the values returned from subpatterns, put them into a list, and return them "Gather" mode that simply outputs the return values for certain nodes. For example, if you just want all expressions, you could ask yapps to gather the results of the 'expr' rule into a list. This would ignore all the higher level structure. Improve the documentation Write some larger examples (probably XML/HTML) EOF needs to be dealt with. It's probably a token that can match anywhere. Get rid of old-style regex support Use SRE's lex support to speed up lexing (this may be hard given that yapps allows for context-sensitive lexers) Look over Dan Connoly's experience with Yapps (bugs, frustrations, etc.) and see what improvements could be made Add something to pretty-print the grammar (without the actions) Maybe conditionals? Follow this rule only if holds. But this would be useful mainly when multiple rules match, and we want the first matching rule. The conditional would mean we skip to the next rule. Maybe this is part of the attribute grammar system, where rule X<0> can be specified separately from X. Convenience functions that could build return values for all rules without specifying the code for each rule individually Patterns (abstractions over rules) -- for example, comma separated values have a certain rule pattern that gets replicated all over the place These are rules that take other rules as parameters. rule list: {{ result = [] }} [ element {{ result.append(element) }} ( separator element {{ result.append(element) }} )* ] {{ return result }} Inheritance of parser and scanner classes. The base class (Parser) may define common tokens like ID, STR, NUM, space, comments, EOF, etc., and common rules/patterns like optional, sequence, delimiter-separated sequence. Why do A? and (A | ) produce different code? It seems that they should produce the very same code. Look at everyone's Yapps grammars, and come up with larger examples http://www.w3.org/2000/10/swap/SemEnglish.g http://www.w3.org/2000/10/swap/kifExpr.g http://www.w3.org/2000/10/swap/rdfn3.g Construct lots of erroneous grammars and see what Yapps does with them (improve error reporting) pycifrw-4.4.6/src/yapps3/examples/000077500000000000000000000000001452033532300170345ustar00rootroot00000000000000pycifrw-4.4.6/src/yapps3/examples/calc.g000066400000000000000000000052261452033532300201130ustar00rootroot00000000000000# This calculator supports the usual (numbers, add, subtract, # multiply, divide), global variables (stored in a global variable in # Python), and local variables (stored in an attribute passed around # in the grammar). globalvars = {} # We will store the calculator's variables here def lookup(map, name): for x,v in map: if x == name: return v if not globalvars.has_key(name): print 'Undefined (defaulting to 0):', name return globalvars.get(name, 0) %% parser Calculator: ignore: "[ \r\t\n]+" token END: "$" token NUM: "[0-9]+" token VAR: "[a-zA-Z_]+" # Each line can either be an expression or an assignment statement rule goal: expr<<[]>> END {{ print '=', expr }} {{ return expr }} | "set" VAR expr<<[]>> END {{ globalvars[VAR] = expr }} {{ print VAR, '=', expr }} {{ return expr }} # An expression is the sum and difference of factors rule expr<>: factor<> {{ n = factor }} ( "[+]" factor<> {{ n = n+factor }} | "-" factor<> {{ n = n-factor }} )* {{ return n }} # A factor is the product and division of terms rule factor<>: term<> {{ v = term }} ( "[*]" term<> {{ v = v*term }} | "/" term<> {{ v = v/term }} )* {{ return v }} # A term is a number, variable, or an expression surrounded by parentheses rule term<>: NUM {{ return atoi(NUM) }} | VAR {{ return lookup(V, VAR) }} | "\\(" expr "\\)" {{ return expr }} | "let" VAR "=" expr<> {{ V = [(VAR, expr)] + V }} "in" expr<> {{ return expr }} %% if __name__=='__main__': print 'Welcome to the calculator sample for Yapps 2.' print ' Enter either "" or "set ",' print ' or just press return to exit. An expression can have' print ' local variables: let x = expr in expr' # We could have put this loop into the parser, by making the # `goal' rule use (expr | set var expr)*, but by putting the # loop into Python code, we can make it interactive (i.e., enter # one expression, get the result, enter another expression, etc.) while 1: try: s = raw_input('>>> ') except EOFError: break if not strip(s): break parse('goal', s) print 'Bye.' pycifrw-4.4.6/src/yapps3/examples/expr.g000066400000000000000000000016211452033532300201620ustar00rootroot00000000000000parser Calculator: token END: "$" token NUM: "[0-9]+" rule goal: expr END {{ return expr }} # An expression is the sum and difference of factors rule expr: factor {{ v = factor }} ( "[+]" factor {{ v = v+factor }} | "-" factor {{ v = v-factor }} )* {{ return v }} # A factor is the product and division of terms rule factor: term {{ v = term }} ( "[*]" term {{ v = v*term }} | "/" term {{ v = v/term }} )* {{ return v }} # A term is either a number or an expression surrounded by parentheses rule term: NUM {{ return atoi(NUM) }} | "\\(" expr "\\)" {{ return expr }} pycifrw-4.4.6/src/yapps3/examples/lisp.g000066400000000000000000000012011452033532300201450ustar00rootroot00000000000000# This parser can parse a simple subset of Lisp's syntax. parser Lisp: ignore: r'\s+' token NUM: r'[0-9]+' token ID: r'[-+*/!@$%^&=.a-zA-Z0-9_]+' token STR: r'"([^\\"]+|\\.)*"' rule expr: ID {{ return ('id',ID) }} | STR {{ return ('str',eval(STR)) }} | NUM {{ return ('num',int(NUM)) }} | r"\(" {{ e = [] }} # initialize the list ( expr {{ e.append(expr) }} ) * # put each expr into the list r"\)" {{ return e }} # return the list pycifrw-4.4.6/src/yapps3/examples/xml.g000066400000000000000000000046531452033532300200140ustar00rootroot00000000000000#!/usr/bin/python2 # xml.g # # Amit J. Patel, August 2003 # # Simple (non-conforming, non-validating) parsing of XML documents, # based on Robert D. Cameron's "REX" shallow parser. It doesn't # handle CDATA and lots of other stuff; it's meant to demonstrate # Yapps, not replace a proper XML parser. %% parser xml: token nodetext: r'[^<>]+' token attrtext_singlequote: "[^']*" token attrtext_doublequote: '[^"]*' token SP: r'\s' token id: r'[a-zA-Z_:][a-zA-Z0-9_:.-]*' rule node: r'' {{ return ['!--comment'] }} | r'' {{ return ['![CDATA['] }} | r']*>' {{ return ['!doctype'] }} | '<' SP* id SP* attributes SP* {{ startid = id }} ( '>' nodes '' {{ assert startid == id, 'Mismatched tags <%s> ... ' % (startid, id) }} {{ return [id, attributes] + nodes }} | '/\s*>' {{ return [id, attributes] }} ) | nodetext {{ return nodetext }} rule nodes: {{ result = [] }} ( node {{ result.append(node) }} ) * {{ return result }} rule attribute: id SP* '=' SP* ( '"' attrtext_doublequote '"' {{ return (id, attrtext_doublequote) }} | "'" attrtext_singlequote "'" {{ return (id, attrtext_singlequote) }} ) rule attributes: {{ result = {} }} ( attribute SP* {{ result[attribute[0]] = attribute[1] }} ) * {{ return result }} %% if __name__ == '__main__': tests = ['', 'some text', '< bad xml', '
', '< spacey a = "foo" / >', 'text ... ', ' middle ', ' foo bar ', ] print print '____Running tests_______________________________________' for test in tests: print try: parser = xml(xmlScanner(test)) output = '%s ==> %s' % (repr(test), repr(parser.node())) except (yappsrt.SyntaxError, AssertionError), e: output = '%s ==> FAILED ==> %s' % (repr(test), e) print output pycifrw-4.4.6/src/yapps3/grammar.py000066400000000000000000000227661452033532300172330ustar00rootroot00000000000000#!/usr/bin/python2 # # grammar.py, part of Yapps 2 - yet another python parser system # Copyright 1999-2003 by Amit J. Patel # # This version of the Yapps 2 grammar can be distributed under the # terms of the MIT open source license, either found in the LICENSE # file included with the Yapps distribution # or at # # """Parser for Yapps grammars. This file defines the grammar of Yapps grammars. Naturally, it is implemented in Yapps. The grammar.py module needed by Yapps is built by running Yapps on yapps_grammar.g. (Holy circularity, Batman!) """ import sys, re import parsetree ###################################################################### def cleanup_choice(rule, lst): if len(lst) == 0: return Sequence(rule, []) if len(lst) == 1: return lst[0] return parsetree.Choice(rule, *tuple(lst)) def cleanup_sequence(rule, lst): if len(lst) == 1: return lst[0] return parsetree.Sequence(rule, *tuple(lst)) def resolve_name(rule, tokens, id, args): if id in [x[0] for x in tokens]: # It's a token if args: print('Warning: ignoring parameters on TOKEN %s<<%s>>' % (id, args)) return parsetree.Terminal(rule, id) else: # It's a name, so assume it's a nonterminal return parsetree.NonTerminal(rule, id, args) # Begin -- grammar generated by Yapps import sys, re import yapps3_compiled_rt as yappsrt class ParserDescriptionScanner(yappsrt.Scanner): patterns = [ ('"rule"', re.compile('rule')), ('"ignore"', re.compile('ignore')), ('"token"', re.compile('token')), ('"option"', re.compile('option')), ('":"', re.compile(':')), ('"parser"', re.compile('parser')), ('[ \t\r\n]+', re.compile('[ \t\r\n]+')), ('#.*?\r?\n', re.compile('#.*?\r?\n')), ('EOF', re.compile('$')), ('ATTR', re.compile('<<.+?>>')), ('STMT', re.compile('{{.+?}}')), ('STR', re.compile('[uUrR]?\'([^\\n\'\\\\]|\\\\.)*\'|[uUrR]?"([^\\n"\\\\]|\\\\.)*"')), ('ID', re.compile('[a-zA-Z_][a-zA-Z_0-9]*')), ('LP', re.compile('\\(')), ('RP', re.compile('\\)')), ('LB', re.compile('\\[')), ('RB', re.compile('\\]')), ('OR', re.compile('[|]')), ('STAR', re.compile('[*]')), ('PLUS', re.compile('[+]')), ('QUEST', re.compile('[?]')), ('COLON', re.compile(':')), ] def __init__(self, str): yappsrt.Scanner.__init__(self,None,['[ \t\r\n]+', '#.*?\r?\n'],str) class ParserDescription(yappsrt.Parser): Context = yappsrt.Context def LINENO(self, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'LINENO', []) return 1 + self._scanner.get_input_scanned().count('\n') def Parser(self, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'Parser', []) self._scan('"parser"') ID = self._scan('ID') self._scan('":"') Options = self.Options(_context) Tokens = self.Tokens(_context) Rules = self.Rules(Tokens, _context) EOF = self._scan('EOF') return parsetree.Generator(ID,Options,Tokens,Rules) def Options(self, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'Options', []) opt = {} while self._peek() == '"option"': self._scan('"option"') self._scan('":"') Str = self.Str(_context) opt[Str] = 1 if self._peek() not in ['"option"', '"token"', '"ignore"', 'EOF', '"rule"']: raise yappsrt.YappsSyntaxError(charpos=self._scanner.get_prev_char_pos(), context=_context, msg='Need one of ' + ', '.join(['"option"', '"token"', '"ignore"', 'EOF', '"rule"'])) return opt def Tokens(self, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'Tokens', []) tok = [] while self._peek() in ['"token"', '"ignore"']: _token = self._peek() if _token == '"token"': self._scan('"token"') ID = self._scan('ID') self._scan('":"') Str = self.Str(_context) tok.append( (ID,Str) ) elif _token == '"ignore"': self._scan('"ignore"') self._scan('":"') Str = self.Str(_context) tok.append( ('#ignore',Str) ) else: raise yappsrt.YappsSyntaxError(_token[0], 'Could not match Tokens') if self._peek() not in ['"token"', '"ignore"', 'EOF', '"rule"']: raise yappsrt.YappsSyntaxError(charpos=self._scanner.get_prev_char_pos(), context=_context, msg='Need one of ' + ', '.join(['"token"', '"ignore"', 'EOF', '"rule"'])) return tok def Rules(self, tokens, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'Rules', [tokens]) rul = [] while self._peek() == '"rule"': LINENO = self.LINENO(_context) self._scan('"rule"') ID = self._scan('ID') OptParam = self.OptParam(_context) self._scan('":"') ClauseA = self.ClauseA(ID, tokens, _context) rul.append( (ID, OptParam, ClauseA) ) if self._peek() not in ['"rule"', 'EOF']: raise yappsrt.YappsSyntaxError(charpos=self._scanner.get_prev_char_pos(), context=_context, msg='Need one of ' + ', '.join(['"rule"', 'EOF'])) return rul def ClauseA(self, rule, tokens, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'ClauseA', [rule, tokens]) ClauseB = self.ClauseB(rule, tokens, _context) v = [ClauseB] while self._peek() == 'OR': OR = self._scan('OR') ClauseB = self.ClauseB(rule, tokens, _context) v.append(ClauseB) if self._peek() not in ['OR', 'RP', 'RB', '"rule"', 'EOF']: raise yappsrt.YappsSyntaxError(charpos=self._scanner.get_prev_char_pos(), context=_context, msg='Need one of ' + ', '.join(['OR', 'RP', 'RB', '"rule"', 'EOF'])) return cleanup_choice(rule, v) def ClauseB(self, rule, tokens, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'ClauseB', [rule, tokens]) v = [] while self._peek() in ['STR', 'ID', 'LP', 'LB', 'STMT']: ClauseC = self.ClauseC(rule, tokens, _context) v.append(ClauseC) if self._peek() not in ['STR', 'ID', 'LP', 'LB', 'STMT', 'OR', 'RP', 'RB', '"rule"', 'EOF']: raise yappsrt.YappsSyntaxError(charpos=self._scanner.get_prev_char_pos(), context=_context, msg='Need one of ' + ', '.join(['STR', 'ID', 'LP', 'LB', 'STMT', 'OR', 'RP', 'RB', '"rule"', 'EOF'])) return cleanup_sequence(rule, v) def ClauseC(self, rule, tokens, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'ClauseC', [rule, tokens]) ClauseD = self.ClauseD(rule, tokens, _context) _token = self._peek() if _token == 'PLUS': PLUS = self._scan('PLUS') return parsetree.Plus(rule, ClauseD) elif _token == 'STAR': STAR = self._scan('STAR') return parsetree.Star(rule, ClauseD) elif _token == 'QUEST': QUEST = self._scan('QUEST') return parsetree.Option(rule, ClauseD) elif _token not in ['"ignore"', '"token"', '"option"', '":"', '"parser"', 'ATTR', 'COLON']: return ClauseD else: raise yappsrt.YappsSyntaxError(_token[0], 'Could not match ClauseC') def ClauseD(self, rule, tokens, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'ClauseD', [rule, tokens]) _token = self._peek() if _token == 'STR': STR = self._scan('STR') t = (STR, eval(STR,{},{})) if t not in tokens: tokens.insert( 0, t ) return parsetree.Terminal(rule, STR) elif _token == 'ID': ID = self._scan('ID') OptParam = self.OptParam(_context) return resolve_name(rule, tokens, ID, OptParam) elif _token == 'LP': LP = self._scan('LP') ClauseA = self.ClauseA(rule, tokens, _context) RP = self._scan('RP') return ClauseA elif _token == 'LB': LB = self._scan('LB') ClauseA = self.ClauseA(rule, tokens, _context) RB = self._scan('RB') return parsetree.Option(rule, ClauseA) elif _token == 'STMT': STMT = self._scan('STMT') return parsetree.Eval(rule, STMT[2:-2]) else: raise yappsrt.YappsSyntaxError(_token[0], 'Could not match ClauseD') def OptParam(self, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'OptParam', []) _token = self._peek() if _token == 'ATTR': ATTR = self._scan('ATTR') return ATTR[2:-2] elif _token not in ['"ignore"', '"token"', '"option"', '"parser"', 'COLON']: return '' else: raise yappsrt.YappsSyntaxError(_token[0], 'Could not match OptParam') def Str(self, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'Str', []) STR = self._scan('STR') return eval(STR,{},{}) def parse(rule, text): P = ParserDescription(ParserDescriptionScanner(text)) return yappsrt.wrap_error_reporter(P, rule) # End -- grammar generated by Yapps pycifrw-4.4.6/src/yapps3/parsetree.py000066400000000000000000000541511452033532300175700ustar00rootroot00000000000000#!/usr/bin/python2 # # parsetree.py, part of Yapps 2 - yet another python parser system # Copyright 1999-2003 by Amit J. Patel # # This version of the Yapps 2 Runtime can be distributed under the # terms of the MIT open source license, either found in the LICENSE file # included with the Yapps distribution # or at # # from __future__ import print_function """Classes used to represent parse trees and generate output. This module defines the Generator class, which drives the generation of Python output from a grammar parse tree. It also defines nodes used to represent the parse tree; they are derived from class Node. The main logic of Yapps is in this module. """ import sys, re ###################################################################### INDENT = ' '*4 class Generator: # TODO: many of the methods here should be class methods, not instance methods def __init__(self, name, options, tokens, rules): self.change_count = 0 self.name = name self.options = options self.preparser = '' self.postparser = None self.tokens = {} # Map from tokens to regexps self.ignore = [] # List of token names to ignore in parsing self.terminals = [] # List of token names (to maintain ordering) for n, t in tokens: if n == '#ignore': n = t self.ignore.append(n) if n in self.tokens.keys() and self.tokens[n] != t: print('Warning: token %s defined more than once.' % n, file=sys.stderr) self.tokens[n] = t self.terminals.append(n) self.rules = {} # Map from rule names to parser nodes self.params = {} # Map from rule names to parameters self.goals = [] # List of rule names (to maintain ordering) for n,p,r in rules: self.params[n] = p self.rules[n] = r self.goals.append(n) self.output = sys.stdout def has_option(self, name): return self.options.get(name, 0) def non_ignored_tokens(self): return [x for x in self.terminals if x not in self.ignore] def changed(self): """Increments the change count. >>> t = Generator('', [], [], []) >>> old_count = t.change_count >>> t.changed() >>> assert t.change_count == old_count + 1 """ self.change_count = 1+self.change_count def set_subtract(self, a, b): """Returns the elements of a that are not in b. >>> t = Generator('', [], [], []) >>> t.set_subtract([], []) [] >>> t.set_subtract([1, 2], [1, 2]) [] >>> t.set_subtract([1, 2, 3], [2]) [1, 3] >>> t.set_subtract([1], [2, 3, 4]) [1] """ result = [] for x in a: if x not in b: result.append(x) return result def subset(self, a, b): """True iff all elements of sequence a are inside sequence b >>> t = Generator('', [], [], []) >>> t.subset([], [1, 2, 3]) 1 >>> t.subset([1, 2, 3], []) 0 >>> t.subset([1], [1, 2, 3]) 1 >>> t.subset([3, 2, 1], [1, 2, 3]) 1 >>> t.subset([1, 1, 1], [1, 2, 3]) 1 >>> t.subset([1, 2, 3], [1, 1, 1]) 0 """ for x in a: if x not in b: return 0 return 1 def equal_set(self, a, b): """True iff subset(a, b) and subset(b, a) >>> t = Generator('', [], [], []) >>> a_set = [1, 2, 3] >>> t.equal_set(a_set, a_set) 1 >>> t.equal_set(a_set, a_set[:]) 1 >>> t.equal_set([], a_set) 0 >>> t.equal_set([1, 2, 3], [3, 2, 1]) 1 """ if len(a) != len(b): return 0 if a == b: return 1 return self.subset(a, b) and self.subset(b, a) def add_to(self, parent, additions): "Modify _parent_ to include all elements in _additions_" for x in additions: if x not in parent: parent.append(x) self.changed() def equate(self, a, b): """Extend (a) and (b) so that they contain each others' elements. >>> t = Generator('', [], [], []) >>> a = [1, 2] >>> b = [2, 3] >>> t.equate(a, b) >>> a [1, 2, 3] >>> b [2, 3, 1] """ self.add_to(a, b) self.add_to(b, a) def write(self, *args): for a in args: self.output.write(a) def in_test(self, expr, full, set): """Generate a test of (expr) being in (set), where (set) is a subset of (full) expr is a string (Python expression) set is a list of values (which will be converted with repr) full is the list of all values expr could possibly evaluate to >>> t = Generator('', [], [], []) >>> t.in_test('x', [1,2,3,4], []) '0' >>> t.in_test('x', [1,2,3,4], [1,2,3,4]) '1' >>> t.in_test('x', [1,2,3,4], [1]) 'x == 1' >>> t.in_test('a+b', [1,2,3,4], [1,2]) 'a+b in [1, 2]' >>> t.in_test('x', [1,2,3,4,5], [1,2,3]) 'x not in [4, 5]' >>> t.in_test('x', [1,2,3,4,5], [1,2,3,4]) 'x != 5' """ if not set: return '0' if len(set) == 1: return '%s == %s' % (expr, repr(set[0])) if full and len(set) > len(full)/2: # Reverse the sense of the test. not_set = [x for x in full if x not in set] return self.not_in_test(expr, full, not_set) return '%s in %s' % (expr, repr(set)) def not_in_test(self, expr, full, set): """Like in_test, but the reverse test.""" if not set: return '1' if len(set) == 1: return '%s != %s' % (expr, repr(set[0])) return '%s not in %s' % (expr, repr(set)) def peek_call(self, a): """Generate a call to scan for a token in the set 'a'""" assert type(a) == type([]) a_set = (repr(a)[1:-1]) if self.equal_set(a, self.non_ignored_tokens()): a_set = '' if self.has_option('context-insensitive-scanner'): a_set = '' return 'self._peek(%s)' % a_set def peek_test(self, a, b): """Generate a call to test whether the next token (which could be any of the elements in a) is in the set b.""" if self.subset(a, b): return '1' if self.has_option('context-insensitive-scanner'): a = self.non_ignored_tokens() return self.in_test(self.peek_call(a), a, b) def not_peek_test(self, a, b): """Like peek_test, but the opposite sense.""" if self.subset(a, b): return '0' return self.not_in_test(self.peek_call(a), a, b) def calculate(self): """The main loop to compute the epsilon, first, follow sets. The loop continues until the sets converge. This works because each set can only get larger, so when they stop getting larger, we're done.""" # First we determine whether a rule accepts epsilon (the empty sequence) while 1: for r in self.goals: self.rules[r].setup(self) if self.change_count == 0: break self.change_count = 0 # Now we compute the first/follow sets while 1: for r in self.goals: self.rules[r].update(self) if self.change_count == 0: break self.change_count = 0 def dump_information(self): """Display the grammar in somewhat human-readable form.""" self.calculate() for r in self.goals: print(' _____' + '_'*len(r)) print(('___/Rule '+r+'\\' + '_'*80)[:79]) queue = [self.rules[r]] while queue: top = queue[0] del queue[0] print('Rule', repr(top), 'of class', top.__class__.__name__) top.first.sort() top.follow.sort() eps = [] if top.accepts_epsilon: eps = ['(null)'] print(' FIRST:', ', '.join(top.first+eps)) print(' FOLLOW:', ', '.join(top.follow)) for x in top.get_children(): queue.append(x) def generate_output(self): self.calculate() self.write(self.preparser) self.write("# Begin -- grammar generated by Yapps\n") self.write("import sys, re\n") self.write("from . import yapps3_compiled_rt as yappsrt\n") self.write("\n") self.write("class ", self.name, "Scanner(yappsrt.Scanner):\n") self.write(" def __init__(self, *args,**kwargs):\n") self.write(" patterns = [\n") for p in self.terminals: self.write(" (%s, %s),\n" % ( repr(p), repr(self.tokens[p]))) self.write(" ]\n") self.write(" yappsrt.Scanner.__init__(self,patterns,%s,*args,**kwargs)\n" % repr(self.ignore)) self.write("\n") self.write("class ", self.name, "(yappsrt.Parser):\n") self.write(INDENT, "Context = yappsrt.Context\n") for r in self.goals: self.write(INDENT, "def ", r, "(self") if self.params[r]: self.write(", ", self.params[r]) self.write(", _parent=None):\n") self.write(INDENT+INDENT, "_context = self.Context(_parent, self._scanner, self._pos, %s, [%s])\n" % (repr(r), self.params.get(r, ''))) self.rules[r].output(self, INDENT+INDENT) self.write("\n") self.write("\n") self.write("def parse(rule, text):\n") self.write(" P = ", self.name, "(", self.name, "Scanner(text))\n") self.write(" return yappsrt.wrap_error_reporter(P, rule)\n") self.write("\n") if self.postparser is not None: self.write("# End -- grammar generated by Yapps\n") self.write(self.postparser) else: self.write("if __name__ == '__main__':\n") self.write(INDENT, "from sys import argv, stdin\n") self.write(INDENT, "if len(argv) >= 2:\n") self.write(INDENT*2, "if len(argv) >= 3:\n") self.write(INDENT*3, "f = open(argv[2],'r')\n") self.write(INDENT*2, "else:\n") self.write(INDENT*3, "f = stdin\n") self.write(INDENT*2, "print(parse(argv[1], f.read()))\n") self.write(INDENT, "else: print('Args: []', file=sys.stderr)\n") self.write("# End -- grammar generated by Yapps\n") ###################################################################### class Node: """This is the base class for all components of a grammar.""" def __init__(self, rule): self.rule = rule # name of the rule containing this node self.first = [] self.follow = [] self.accepts_epsilon = 0 def setup(self, gen): # Setup will change accepts_epsilon, # sometimes from 0 to 1 but never 1 to 0. # It will take a finite number of steps to set things up pass def used(self, vars): "Return two lists: one of vars used, and the other of vars assigned" return vars, [] def get_children(self): "Return a list of sub-nodes" return [] def __repr__(self): return str(self) def update(self, gen): if self.accepts_epsilon: gen.add_to(self.first, self.follow) def output(self, gen, indent): "Write out code to _gen_ with _indent_:string indentation" gen.write(indent, "assert 0 # Invalid parser node\n") class Terminal(Node): """This class stores terminal nodes, which are tokens.""" def __init__(self, rule, token): Node.__init__(self, rule) self.token = token self.accepts_epsilon = 0 def __str__(self): return self.token def update(self, gen): Node.update(self, gen) if self.first != [self.token]: self.first = [self.token] gen.changed() def output(self, gen, indent): gen.write(indent) if re.match('[a-zA-Z_][a-zA-Z_0-9]*$', self.token): gen.write(self.token, " = ") gen.write("self._scan(%s)\n" % repr(self.token)) class Eval(Node): """This class stores evaluation nodes, from {{ ... }} clauses.""" def __init__(self, rule, expr): Node.__init__(self, rule) self.expr = expr def setup(self, gen): Node.setup(self, gen) if not self.accepts_epsilon: self.accepts_epsilon = 1 gen.changed() def __str__(self): return '{{ %s }}' % self.expr.strip() def output(self, gen, indent): gen.write(indent, self.expr.strip(), '\n') class NonTerminal(Node): """This class stores nonterminal nodes, which are rules with arguments.""" def __init__(self, rule, name, args): Node.__init__(self, rule) self.name = name self.args = args def setup(self, gen): Node.setup(self, gen) try: self.target = gen.rules[self.name] if self.accepts_epsilon != self.target.accepts_epsilon: self.accepts_epsilon = self.target.accepts_epsilon gen.changed() except KeyError: # Oops, it's nonexistent print('Error: no rule <%s>' % self.name, file=sys.stderr) self.target = self def __str__(self): return '%s' % self.name def update(self, gen): Node.update(self, gen) gen.equate(self.first, self.target.first) gen.equate(self.follow, self.target.follow) def output(self, gen, indent): gen.write(indent) gen.write(self.name, " = ") args = self.args if args: args += ', ' args += '_context' gen.write("self.", self.name, "(", args, ")\n") class Sequence(Node): """This class stores a sequence of nodes (A B C ...)""" def __init__(self, rule, *children): Node.__init__(self, rule) self.children = children def setup(self, gen): Node.setup(self, gen) for c in self.children: c.setup(gen) if not self.accepts_epsilon: # If it's not already accepting epsilon, it might now do so. for c in self.children: # any non-epsilon means all is non-epsilon if not c.accepts_epsilon: break else: self.accepts_epsilon = 1 gen.changed() def get_children(self): return self.children def __str__(self): return '( %s )' % ' '.join(map(str, self.children)) def update(self, gen): Node.update(self, gen) for g in self.children: g.update(gen) empty = 1 for g_i in range(len(self.children)): g = self.children[g_i] if empty: gen.add_to(self.first, g.first) if not g.accepts_epsilon: empty = 0 if g_i == len(self.children)-1: next = self.follow else: next = self.children[1+g_i].first gen.add_to(g.follow, next) if self.children: gen.add_to(self.follow, self.children[-1].follow) def output(self, gen, indent): if self.children: for c in self.children: c.output(gen, indent) else: # Placeholder for empty sequences, just in case gen.write(indent, 'pass\n') class Choice(Node): """This class stores a choice between nodes (A | B | C | ...)""" def __init__(self, rule, *children): Node.__init__(self, rule) self.children = children def setup(self, gen): Node.setup(self, gen) for c in self.children: c.setup(gen) if not self.accepts_epsilon: for c in self.children: if c.accepts_epsilon: self.accepts_epsilon = 1 gen.changed() def get_children(self): return self.children def __str__(self): return '( %s )' % ' | '.join(map(str, self.children)) def update(self, gen): Node.update(self, gen) for g in self.children: g.update(gen) for g in self.children: gen.add_to(self.first, g.first) gen.add_to(self.follow, g.follow) for g in self.children: gen.add_to(g.follow, self.follow) if self.accepts_epsilon: gen.add_to(self.first, self.follow) def output(self, gen, indent): test = "if" gen.write(indent, "_token = ", gen.peek_call(self.first), "\n") tokens_seen = [] tokens_unseen = self.first[:] if gen.has_option('context-insensitive-scanner'): # Context insensitive scanners can return ANY token, # not only the ones in first. tokens_unseen = gen.non_ignored_tokens() for c in self.children: testset = c.first[:] removed = [] for x in testset: if x in tokens_seen: testset.remove(x) removed.append(x) if x in tokens_unseen: tokens_unseen.remove(x) tokens_seen = tokens_seen + testset if removed: if not testset: print('Error in rule', self.rule+':', file=sys.stderr) else: print('Warning in rule', self.rule+':', file=sys.stderr) print(' *', self, file=sys.stderr) print(' * These tokens could be matched by more than one clause:', file=sys.stderr) print(' *', ' '.join(removed), file=sys.stderr) if testset: if not tokens_unseen: # context sensitive scanners only! if test == 'if': # if it's the first AND last test, then # we can simply put the code without an if/else c.output(gen, indent) else: gen.write(indent, "else:") t = gen.in_test('', [], testset) if len(t) < 70-len(indent): gen.write(' #', t) gen.write("\n") c.output(gen, indent+INDENT) else: gen.write(indent, test, " ", gen.in_test('_token', tokens_unseen, testset), ":\n") c.output(gen, indent+INDENT) test = "elif" if tokens_unseen: gen.write(indent, "else:\n") gen.write(indent, INDENT, "raise yappsrt.YappsSyntaxError(_token[0], ") gen.write("'Could not match ", self.rule, "')\n") class Wrapper(Node): """This is a base class for nodes that modify a single child.""" def __init__(self, rule, child): Node.__init__(self, rule) self.child = child def setup(self, gen): Node.setup(self, gen) self.child.setup(gen) def get_children(self): return [self.child] def update(self, gen): Node.update(self, gen) self.child.update(gen) gen.add_to(self.first, self.child.first) gen.equate(self.follow, self.child.follow) class Option(Wrapper): """This class represents an optional clause of the form [A]""" def setup(self, gen): Wrapper.setup(self, gen) if not self.accepts_epsilon: self.accepts_epsilon = 1 gen.changed() def __str__(self): return '[ %s ]' % str(self.child) def output(self, gen, indent): if self.child.accepts_epsilon: print('Warning in rule', self.rule+': contents may be empty.', file=sys.stderr) gen.write(indent, "if %s:\n" % gen.peek_test(self.first, self.child.first)) self.child.output(gen, indent+INDENT) class Plus(Wrapper): """This class represents a 1-or-more repetition clause of the form A+""" def setup(self, gen): Wrapper.setup(self, gen) if self.accepts_epsilon != self.child.accepts_epsilon: self.accepts_epsilon = self.child.accepts_epsilon gen.changed() def __str__(self): return '%s+' % str(self.child) def update(self, gen): Wrapper.update(self, gen) gen.add_to(self.child.follow, self.child.first) def output(self, gen, indent): if self.child.accepts_epsilon: print('Warning in rule', self.rule+':', file=sys.stderr) print(' * The repeated pattern could be empty. The resulting parser may not work properly.', file=sys.stderr) gen.write(indent, "while 1:\n") self.child.output(gen, indent+INDENT) union = self.first[:] gen.add_to(union, self.follow) gen.write(indent+INDENT, "if %s: break\n" % gen.not_peek_test(union, self.child.first)) class Star(Wrapper): """This class represents a 0-or-more repetition clause of the form A*""" def setup(self, gen): Wrapper.setup(self, gen) if not self.accepts_epsilon: self.accepts_epsilon = 1 gen.changed() def __str__(self): return '%s*' % str(self.child) def update(self, gen): Wrapper.update(self, gen) gen.add_to(self.child.follow, self.child.first) def output(self, gen, indent): if self.child.accepts_epsilon: print('Warning in rule', self.rule+':', file=sys.stderr) print(' * The repeated pattern could be empty. The resulting parser probably will not work properly.', file=sys.stderr) gen.write(indent, "while %s:\n" % gen.peek_test(self.follow, self.child.first)) self.child.output(gen, indent+INDENT) # TODO: need to generate tests like this in lots of rules # TODO: do we need to do this only when it's a context-insensitive scanner? gen.write(indent, "if %s:\n" % gen.not_peek_test(gen.non_ignored_tokens(), self.follow)) gen.write(indent+INDENT, "raise yappsrt.YappsSyntaxError(charpos=self._scanner.get_prev_char_pos(), context=_context, msg='Need one of ' + ', '.join(%s))\n" % repr(self.first)) pycifrw-4.4.6/src/yapps3/test/000077500000000000000000000000001452033532300161755ustar00rootroot00000000000000pycifrw-4.4.6/src/yapps3/test/empty_clauses.g000066400000000000000000000004001452033532300212140ustar00rootroot00000000000000# This parser tests the use of OR clauses with one of them being empty # # The output of --dump should indicate the FOLLOW set for (A | ) is 'c'. parser Test: rule TestPlus: ( A | ) 'c' rule A: 'a'+ rule TestStar: ( B | ) 'c' rule B: 'b'*pycifrw-4.4.6/src/yapps3/test/line_numbers.g000066400000000000000000000003151452033532300210260ustar00rootroot00000000000000# # The error messages produced by Yapps have a line number. # The line number should take the Python code section into account. # The line number should be 10. %% parser error_1: this_is_an_error; pycifrw-4.4.6/src/yapps3/test/option.g000066400000000000000000000004051452033532300176540ustar00rootroot00000000000000 %% parser test_option: ignore: r'\s+' token a: 'a' token b: 'b' token EOF: r'$' rule test_brackets: a [b] EOF rule test_question_mark: a b? EOF %% # The generated code for test_brackets and test_question_mark should # be the same. pycifrw-4.4.6/src/yapps3/yapps2.py000077500000000000000000000100161452033532300170070ustar00rootroot00000000000000#!/usr/bin/python2 # # Yapps 2 - yet another python parser system # Copyright 1999-2003 by Amit J. Patel # # This version of Yapps 2 can be distributed under the # terms of the MIT open source license, either found in the LICENSE file # included with the Yapps distribution # or at # # from __future__ import print_function import sys, re import yappsrt, parsetree def generate(inputfilename, outputfilename='', dump=0, **flags): """Generate a grammar, given an input filename (X.g) and an output filename (defaulting to X.py).""" if not outputfilename: if inputfilename.endswith('.g'): outputfilename = inputfilename[:-2] + '.py' else: raise Exception('Must specify output filename if input filename is not *.g') DIVIDER = '\n%%\n' # This pattern separates the pre/post parsers preparser, postparser = None, None # Code before and after the parser desc # Read the entire file s = open(inputfilename,'r').read() # See if there's a separation between the pre-parser and parser f = s.find(DIVIDER) if f >= 0: preparser, s = s[:f]+'\n\n', s[f+len(DIVIDER):] # See if there's a separation between the parser and post-parser f = s.find(DIVIDER) if f >= 0: s, postparser = s[:f], '\n\n'+s[f+len(DIVIDER):] # Create the parser and scanner and parse the text scanner = grammar.ParserDescriptionScanner(s) if preparser: scanner.first_line_number = 1 + preparser.count('\n') parser = grammar.ParserDescription(scanner) t = yappsrt.wrap_error_reporter(parser, 'Parser') if t is None: return # Failure if preparser is not None: t.preparser = preparser if postparser is not None: t.postparser = postparser # Check the options for f in t.options.keys(): for opt,_,_ in yapps_options: if f == opt: break else: print('Warning: unrecognized option', f, file=sys.stderr) # Add command line options to the set for f in flags.keys(): t.options[f] = flags[f] # Generate the output if dump: t.dump_information() else: t.output = open(outputfilename, 'w') t.generate_output() if __name__ == '__main__': import doctest doctest.testmod(sys.modules['__main__']) doctest.testmod(parsetree) # Someday I will use optparse, but Python 2.3 is too new at the moment. yapps_options = [ ('context-insensitive-scanner', 'context-insensitive-scanner', 'Scan all tokens (see docs)'), ] import getopt optlist, args = getopt.getopt(sys.argv[1:], 'f:', ['help', 'dump', 'use-devel-grammar']) if not args or len(args) > 2: print('Usage:', file=sys.stderr) print(' python', sys.argv[0], '[flags] input.g [output.py]', file=sys.stderr) print('Flags:', file=sys.stderr) print((' --dump' + ' '*40)[:35] + 'Dump out grammar information', file=sys.stderr) print((' --use-devel-grammar' + ' '*40)[:35] + 'Use the devel grammar parser from yapps_grammar.py instead of the stable grammar from grammar.py', file=sys.stderr) for flag, _, doc in yapps_options: print((' -f' + flag + ' '*40)[:35] + doc, file=sys.stderr) else: # Read in the options and create a list of flags flags = {} use_devel_grammar = 0 for opt in optlist: for flag, name, _ in yapps_options: if opt == ('-f', flag): flags[name] = 1 break else: if opt == ('--dump', ''): flags['dump'] = 1 elif opt == ('--use-devel-grammar', ''): use_devel_grammar = 1 else: print('Warning: unrecognized option', opt[0], opt[1], file=sys.stderr) if use_devel_grammar: import yapps_grammar as grammar else: import grammar generate(*tuple(args), **flags) pycifrw-4.4.6/src/yapps3/yapps_grammar.g000077500000000000000000000106561452033532300202430ustar00rootroot00000000000000#!/usr/bin/python2 # # grammar.py, part of Yapps 2 - yet another python parser system # Copyright 1999-2003 by Amit J. Patel # # This version of the Yapps 2 grammar can be distributed under the # terms of the MIT open source license, either found in the LICENSE # file included with the Yapps distribution # or at # # """Parser for Yapps grammars. This file defines the grammar of Yapps grammars. Naturally, it is implemented in Yapps. The grammar.py module needed by Yapps is built by running Yapps on yapps_grammar.g. (Holy circularity, Batman!) """ import sys, re import parsetree ###################################################################### def cleanup_choice(rule, lst): if len(lst) == 0: return Sequence(rule, []) if len(lst) == 1: return lst[0] return parsetree.Choice(rule, *tuple(lst)) def cleanup_sequence(rule, lst): if len(lst) == 1: return lst[0] return parsetree.Sequence(rule, *tuple(lst)) def resolve_name(rule, tokens, id, args): if id in [x[0] for x in tokens]: # It's a token if args: print 'Warning: ignoring parameters on TOKEN %s<<%s>>' % (id, args) return parsetree.Terminal(rule, id) else: # It's a name, so assume it's a nonterminal return parsetree.NonTerminal(rule, id, args) %% parser ParserDescription: option: "context-insensitive-scanner" ignore: "[ \t\r\n]+" ignore: "#.*?\r?\n" token EOF: "$" token ATTR: "<<.+?>>" token STMT: "{{.+?}}" token STR: '[uUrR]?\'([^\\n\'\\\\]|\\\\.)*\'|[uUrR]?"([^\\n"\\\\]|\\\\.)*"' token ID: '[a-zA-Z_][a-zA-Z_0-9]*' token LP: '\\(' token RP: '\\)' token LB: '\\[' token RB: '\\]' token OR: '[|]' token STAR: '[*]' token PLUS: '[+]' token QUEST: '[?]' token COLON: ':' rule LINENO: # This is a pseudotoken. It matches nothing; returns the line number {{ return 1 + self._scanner.get_input_scanned().count('\n') }} rule Parser: "parser" ID ":" Options Tokens Rules<> EOF {{ return parsetree.Generator(ID,Options,Tokens,Rules) }} rule Options: {{ opt = {} }} ( "option" ":" Str {{ opt[Str] = 1 }} )* {{ return opt }} rule Tokens: {{ tok = [] }} ( "token" ID ":" Str {{ tok.append( (ID,Str) ) }} | "ignore" ":" Str {{ tok.append( ('#ignore',Str) ) }} )* {{ return tok }} rule Rules<>: {{ rul = [] }} ( LINENO "rule" ID OptParam ":" ClauseA<> # TODO: save LINENO somewhere? {{ rul.append( (ID, OptParam, ClauseA) ) }} )* {{ return rul }} rule ClauseA<>: ClauseB<> {{ v = [ClauseB] }} ( OR ClauseB<> {{ v.append(ClauseB) }} )* {{ return cleanup_choice(rule, v) }} rule ClauseB<>: {{ v = [] }} ( ClauseC<> {{ v.append(ClauseC) }} )* {{ return cleanup_sequence(rule, v) }} rule ClauseC<>: ClauseD<> ( PLUS {{ return parsetree.Plus(rule, ClauseD) }} | STAR {{ return parsetree.Star(rule, ClauseD) }} | QUEST {{ return parsetree.Option(rule, ClauseD) }} | {{ return ClauseD }} ) rule ClauseD<>: STR {{ t = (STR, eval(STR,{},{})) }} {{ if t not in tokens: tokens.insert( 0, t ) }} {{ return parsetree.Terminal(rule, STR) }} | ID OptParam {{ return resolve_name(rule, tokens, ID, OptParam) }} | LP ClauseA<> RP {{ return ClauseA }} | LB ClauseA<> RB {{ return parsetree.Option(rule, ClauseA) }} | STMT {{ return parsetree.Eval(rule, STMT[2:-2]) }} rule OptParam: ATTR {{ return ATTR[2:-2] }} | {{ return '' }} rule Str: STR {{ return eval(STR,{},{}) }} %% pycifrw-4.4.6/src/yapps3/yapps_grammar.py000066400000000000000000000227661452033532300204470ustar00rootroot00000000000000#!/usr/bin/python2 # # grammar.py, part of Yapps 2 - yet another python parser system # Copyright 1999-2003 by Amit J. Patel # # This version of the Yapps 2 grammar can be distributed under the # terms of the MIT open source license, either found in the LICENSE # file included with the Yapps distribution # or at # # """Parser for Yapps grammars. This file defines the grammar of Yapps grammars. Naturally, it is implemented in Yapps. The grammar.py module needed by Yapps is built by running Yapps on yapps_grammar.g. (Holy circularity, Batman!) """ import sys, re import parsetree ###################################################################### def cleanup_choice(rule, lst): if len(lst) == 0: return Sequence(rule, []) if len(lst) == 1: return lst[0] return parsetree.Choice(rule, *tuple(lst)) def cleanup_sequence(rule, lst): if len(lst) == 1: return lst[0] return parsetree.Sequence(rule, *tuple(lst)) def resolve_name(rule, tokens, id, args): if id in [x[0] for x in tokens]: # It's a token if args: print('Warning: ignoring parameters on TOKEN %s<<%s>>' % (id, args)) return parsetree.Terminal(rule, id) else: # It's a name, so assume it's a nonterminal return parsetree.NonTerminal(rule, id, args) # Begin -- grammar generated by Yapps import sys, re import yapps3_compiled_rt as yappsrt class ParserDescriptionScanner(yappsrt.Scanner): patterns = [ ('"rule"', re.compile('rule')), ('"ignore"', re.compile('ignore')), ('"token"', re.compile('token')), ('"option"', re.compile('option')), ('":"', re.compile(':')), ('"parser"', re.compile('parser')), ('[ \t\r\n]+', re.compile('[ \t\r\n]+')), ('#.*?\r?\n', re.compile('#.*?\r?\n')), ('EOF', re.compile('$')), ('ATTR', re.compile('<<.+?>>')), ('STMT', re.compile('{{.+?}}')), ('STR', re.compile('[uUrR]?\'([^\\n\'\\\\]|\\\\.)*\'|[uUrR]?"([^\\n"\\\\]|\\\\.)*"')), ('ID', re.compile('[a-zA-Z_][a-zA-Z_0-9]*')), ('LP', re.compile('\\(')), ('RP', re.compile('\\)')), ('LB', re.compile('\\[')), ('RB', re.compile('\\]')), ('OR', re.compile('[|]')), ('STAR', re.compile('[*]')), ('PLUS', re.compile('[+]')), ('QUEST', re.compile('[?]')), ('COLON', re.compile(':')), ] def __init__(self, str): yappsrt.Scanner.__init__(self,None,['[ \t\r\n]+', '#.*?\r?\n'],str) class ParserDescription(yappsrt.Parser): Context = yappsrt.Context def LINENO(self, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'LINENO', []) return 1 + self._scanner.get_input_scanned().count('\n') def Parser(self, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'Parser', []) self._scan('"parser"') ID = self._scan('ID') self._scan('":"') Options = self.Options(_context) Tokens = self.Tokens(_context) Rules = self.Rules(Tokens, _context) EOF = self._scan('EOF') return parsetree.Generator(ID,Options,Tokens,Rules) def Options(self, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'Options', []) opt = {} while self._peek() == '"option"': self._scan('"option"') self._scan('":"') Str = self.Str(_context) opt[Str] = 1 if self._peek() not in ['"option"', '"token"', '"ignore"', 'EOF', '"rule"']: raise yappsrt.YappsSyntaxError(charpos=self._scanner.get_prev_char_pos(), context=_context, msg='Need one of ' + ', '.join(['"option"', '"token"', '"ignore"', 'EOF', '"rule"'])) return opt def Tokens(self, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'Tokens', []) tok = [] while self._peek() in ['"token"', '"ignore"']: _token = self._peek() if _token == '"token"': self._scan('"token"') ID = self._scan('ID') self._scan('":"') Str = self.Str(_context) tok.append( (ID,Str) ) elif _token == '"ignore"': self._scan('"ignore"') self._scan('":"') Str = self.Str(_context) tok.append( ('#ignore',Str) ) else: raise yappsrt.YappsSyntaxError(_token[0], 'Could not match Tokens') if self._peek() not in ['"token"', '"ignore"', 'EOF', '"rule"']: raise yappsrt.YappsSyntaxError(charpos=self._scanner.get_prev_char_pos(), context=_context, msg='Need one of ' + ', '.join(['"token"', '"ignore"', 'EOF', '"rule"'])) return tok def Rules(self, tokens, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'Rules', [tokens]) rul = [] while self._peek() == '"rule"': LINENO = self.LINENO(_context) self._scan('"rule"') ID = self._scan('ID') OptParam = self.OptParam(_context) self._scan('":"') ClauseA = self.ClauseA(ID, tokens, _context) rul.append( (ID, OptParam, ClauseA) ) if self._peek() not in ['"rule"', 'EOF']: raise yappsrt.YappsSyntaxError(charpos=self._scanner.get_prev_char_pos(), context=_context, msg='Need one of ' + ', '.join(['"rule"', 'EOF'])) return rul def ClauseA(self, rule, tokens, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'ClauseA', [rule, tokens]) ClauseB = self.ClauseB(rule, tokens, _context) v = [ClauseB] while self._peek() == 'OR': OR = self._scan('OR') ClauseB = self.ClauseB(rule, tokens, _context) v.append(ClauseB) if self._peek() not in ['OR', 'RP', 'RB', '"rule"', 'EOF']: raise yappsrt.YappsSyntaxError(charpos=self._scanner.get_prev_char_pos(), context=_context, msg='Need one of ' + ', '.join(['OR', 'RP', 'RB', '"rule"', 'EOF'])) return cleanup_choice(rule, v) def ClauseB(self, rule, tokens, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'ClauseB', [rule, tokens]) v = [] while self._peek() in ['STR', 'ID', 'LP', 'LB', 'STMT']: ClauseC = self.ClauseC(rule, tokens, _context) v.append(ClauseC) if self._peek() not in ['STR', 'ID', 'LP', 'LB', 'STMT', 'OR', 'RP', 'RB', '"rule"', 'EOF']: raise yappsrt.YappsSyntaxError(charpos=self._scanner.get_prev_char_pos(), context=_context, msg='Need one of ' + ', '.join(['STR', 'ID', 'LP', 'LB', 'STMT', 'OR', 'RP', 'RB', '"rule"', 'EOF'])) return cleanup_sequence(rule, v) def ClauseC(self, rule, tokens, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'ClauseC', [rule, tokens]) ClauseD = self.ClauseD(rule, tokens, _context) _token = self._peek() if _token == 'PLUS': PLUS = self._scan('PLUS') return parsetree.Plus(rule, ClauseD) elif _token == 'STAR': STAR = self._scan('STAR') return parsetree.Star(rule, ClauseD) elif _token == 'QUEST': QUEST = self._scan('QUEST') return parsetree.Option(rule, ClauseD) elif _token not in ['"ignore"', '"token"', '"option"', '":"', '"parser"', 'ATTR', 'COLON']: return ClauseD else: raise yappsrt.YappsSyntaxError(_token[0], 'Could not match ClauseC') def ClauseD(self, rule, tokens, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'ClauseD', [rule, tokens]) _token = self._peek() if _token == 'STR': STR = self._scan('STR') t = (STR, eval(STR,{},{})) if t not in tokens: tokens.insert( 0, t ) return parsetree.Terminal(rule, STR) elif _token == 'ID': ID = self._scan('ID') OptParam = self.OptParam(_context) return resolve_name(rule, tokens, ID, OptParam) elif _token == 'LP': LP = self._scan('LP') ClauseA = self.ClauseA(rule, tokens, _context) RP = self._scan('RP') return ClauseA elif _token == 'LB': LB = self._scan('LB') ClauseA = self.ClauseA(rule, tokens, _context) RB = self._scan('RB') return parsetree.Option(rule, ClauseA) elif _token == 'STMT': STMT = self._scan('STMT') return parsetree.Eval(rule, STMT[2:-2]) else: raise yappsrt.YappsSyntaxError(_token[0], 'Could not match ClauseD') def OptParam(self, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'OptParam', []) _token = self._peek() if _token == 'ATTR': ATTR = self._scan('ATTR') return ATTR[2:-2] elif _token not in ['"ignore"', '"token"', '"option"', '"parser"', 'COLON']: return '' else: raise yappsrt.YappsSyntaxError(_token[0], 'Could not match OptParam') def Str(self, _parent=None): _context = self.Context(_parent, self._scanner, self._pos, 'Str', []) STR = self._scan('STR') return eval(STR,{},{}) def parse(rule, text): P = ParserDescription(ParserDescriptionScanner(text)) return yappsrt.wrap_error_reporter(P, rule) # End -- grammar generated by Yapps pycifrw-4.4.6/src/yapps3/yappsrt.py000066400000000000000000000254061452033532300173010ustar00rootroot00000000000000# # Yapps 2 Runtime, part of Yapps 2 - yet another python parser system # Copyright 1999-2003 by Amit J. Patel # # This version of the Yapps 2 Runtime can be distributed under the # terms of the MIT open source license, either found in the LICENSE file # included with the Yapps distribution # or at # # from __future__ import print_function """Run time libraries needed to run parsers generated by Yapps. This module defines parse-time exception classes, a scanner class, a base class for parsers produced by Yapps, and a context class that keeps track of the parse stack. """ # TODO: it should be possible to embed yappsrt into the generated # grammar to make a standalone module. import sys, re class YappsSyntaxError(Exception): """When we run into an unexpected token, this is the exception to use""" def __init__(self, charpos=-1, msg="Bad Token", context=None): Exception.__init__(self) self.charpos = charpos self.msg = msg self.context = context def __str__(self): if self.charpos < 0: return 'SyntaxError' else: return 'SyntaxError@char%s(%s)' % (repr(self.charpos), self.msg) class NoMoreTokens(Exception): """Another exception object, for when we run out of tokens""" pass class Scanner: """Yapps scanner. The Yapps scanner can work in context sensitive or context insensitive modes. The token(i) method is used to retrieve the i-th token. It takes a restrict set that limits the set of tokens it is allowed to return. In context sensitive mode, this restrict set guides the scanner. In context insensitive mode, there is no restriction (the set is always the full set of tokens). """ def __init__(self, patterns, ignore, input): """Initialize the scanner. Parameters: patterns : [(terminal, uncompiled regex), ...] or None ignore : [terminal,...] input : string If patterns is None, we assume that the subclass has defined self.patterns : [(terminal, compiled regex), ...]. Note that the patterns parameter expects uncompiled regexes, whereas the self.patterns field expects compiled regexes. """ self.tokens = [] # [(begin char pos, end char pos, token name, matched text), ...] self.restrictions = [] self.input = input self.pos = 0 self.ignore = ignore self.first_line_number = 1 if patterns is not None: # Compile the regex strings into regex objects self.patterns = [] for terminal, regex in patterns: self.patterns.append( (terminal, re.compile(regex)) ) def get_token_pos(self): """Get the current token position in the input text.""" return len(self.tokens) def get_char_pos(self): """Get the current char position in the input text.""" return self.pos def get_prev_char_pos(self, i=None): """Get the previous position (one token back) in the input text.""" if self.pos == 0: return 0 if i is None: i = -1 return self.tokens[i][0] def get_line_number(self): """Get the line number of the current position in the input text.""" # TODO: make this work at any token/char position return self.first_line_number + self.get_input_scanned().count('\n') def get_column_number(self): """Get the column number of the current position in the input text.""" s = self.get_input_scanned() i = s.rfind('\n') # may be -1, but that's okay in this case return len(s) - (i+1) def get_input_scanned(self): """Get the portion of the input that has been tokenized.""" return self.input[:self.pos] def get_input_unscanned(self): """Get the portion of the input that has not yet been tokenized.""" return self.input[self.pos:] def token(self, i, restrict=None): """Get the i'th token in the input. If i is one past the end, then scan for another token. Args: restrict : [token, ...] or None; if restrict is None, then any token is allowed. You may call token(i) more than once. However, the restrict set may never be larger than what was passed in on the first call to token(i). """ if i == len(self.tokens): self.scan(restrict) if i < len(self.tokens): # Make sure the restriction is more restricted. This # invariant is needed to avoid ruining tokenization at # position i+1 and higher. if restrict and self.restrictions[i]: for r in restrict: if r not in self.restrictions[i]: raise NotImplementedError("Unimplemented: restriction set changed") return self.tokens[i] raise NoMoreTokens() def __repr__(self): """Print the last 10 tokens that have been scanned in""" output = '' for t in self.tokens[-10:]: output = '%s\n (@%s) %s = %s' % (output,t[0],t[2],repr(t[3])) return output def scan(self, restrict): """Should scan another token and add it to the list, self.tokens, and add the restriction to self.restrictions""" # Keep looking for a token, ignoring any in self.ignore while 1: # Search the patterns for the longest match, with earlier # tokens in the list having preference best_match = -1 best_pat = '(error)' for p, regexp in self.patterns: # First check to see if we're ignoring this token if restrict and p not in restrict and p not in self.ignore: continue m = regexp.match(self.input, self.pos) if m and len(m.group(0)) > best_match: # We got a match that's better than the previous one best_pat = p best_match = len(m.group(0)) # If we didn't find anything, raise an error if best_pat == '(error)' and best_match < 0: msg = 'Bad Token' if restrict: msg = 'Trying to find one of '+', '.join(restrict) raise YappsSyntaxError(self.pos, msg) # If we found something that isn't to be ignored, return it if best_pat not in self.ignore: # Create a token with this data token = (self.pos, self.pos+best_match, best_pat, self.input[self.pos:self.pos+best_match]) self.pos = self.pos + best_match # Only add this token if it's not in the list # (to prevent looping) if not self.tokens or token != self.tokens[-1]: self.tokens.append(token) self.restrictions.append(restrict) return else: # This token should be ignored .. self.pos = self.pos + best_match class Parser: """Base class for Yapps-generated parsers. """ def __init__(self, scanner): self._scanner = scanner self._pos = 0 def _peek(self, *types): """Returns the token type for lookahead; if there are any args then the list of args is the set of token types to allow""" tok = self._scanner.token(self._pos, types) return tok[2] def _scan(self, type): """Returns the matched text, and moves to the next token""" tok = self._scanner.token(self._pos, [type]) if tok[2] != type: raise YappsSyntaxError(tok[0], 'Trying to find '+type+' :'+ ' ,'.join(self._scanner.restrictions[self._pos])) self._pos = 1 + self._pos return tok[3] class Context: """Class to represent the parser's call stack. Every rule creates a Context that links to its parent rule. The contexts can be used for debugging. """ def __init__(self, parent, scanner, tokenpos, rule, args=()): """Create a new context. Args: parent: Context object or None scanner: Scanner object pos: integer (scanner token position) rule: string (name of the rule) args: tuple listing parameters to the rule """ self.parent = parent self.scanner = scanner self.tokenpos = tokenpos self.rule = rule self.args = args def __str__(self): output = '' if self.parent: output = str(self.parent) + ' > ' output += self.rule return output def print_line_with_pointer(text, p): """Print the line of 'text' that includes position 'p', along with a second line with a single caret (^) at position p""" # TODO: separate out the logic for determining the line/character # location from the logic for determining how to display an # 80-column line to stderr. # Now try printing part of the line text = text[max(p-80, 0):p+80] p = p - max(p-80, 0) # Strip to the left i = text[:p].rfind('\n') j = text[:p].rfind('\r') if i < 0 or (0 <= j < i): i = j if 0 <= i < p: p = p - i - 1 text = text[i+1:] # Strip to the right i = text.find('\n', p) j = text.find('\r', p) if i < 0 or (0 <= j < i): i = j if i >= 0: text = text[:i] # Now shorten the text while len(text) > 70 and p > 60: # Cut off 10 chars text = "..." + text[10:] p = p - 7 # Now print the string, along with an indicator print('> ', text, file=sys.stderr) print('> ', ' ' * p + '^', file=sys.stderr) def print_error(input, err, scanner): """Print error messages, the parser stack, and the input text -- for human-readable error messages.""" # NOTE: this function assumes 80 columns :-( # Figure out the line number line_number = scanner.get_line_number() column_number = scanner.get_column_number() print('%d:%d: %s' % (line_number, column_number, err.msg), file=sys.stderr) context = err.context if not context: print_line_with_pointer(input, err.charpos) while context: # TODO: add line number print('while parsing %s%s:' % (context.rule, tuple(context.args)), file=sys.stderr) print_line_with_pointer(input, context.scanner.get_prev_char_pos(context.tokenpos)) context = context.parent def wrap_error_reporter(parser, rule): try: return getattr(parser, rule)() except YappsSyntaxError as e: input = parser._scanner.input print_error(input, e, parser._scanner) except NoMoreTokens: print('Could not complete parsing; stopped around here:', file=sys.stderr) print(parser._scanner, file=sys.stderr) pycifrw-4.4.6/src/yapps3_compiled_rt.py000066400000000000000000000333111452033532300201520ustar00rootroot00000000000000# # Yapps 2 Runtime, part of Yapps 2 - yet another python parser system # Copyright 1999-2003 by Amit J. Patel # # This version of the Yapps 2 Runtime can be distributed under the # terms of the MIT open source license, either found in the LICENSE file # included with the Yapps distribution # or at # # # Modified for PyCIFRW by JRH to allow external scanner # # To maximize python3/python2 compatibility from __future__ import print_function from __future__ import unicode_literals from __future__ import division from __future__ import absolute_import """ Detail of JRH modifications. The compiled module handles all token administration by itself, but does not deal with restrictions. It also effectively removes the context-sensitivity of Yapps, as it ignores restrictions, but these restrictions turn out to be unnecessary for CIF. Interestingly, the module scan function is never called directly from python. """ """Run time libraries needed to run parsers generated by Yapps. This module defines parse-time exception classes, a scanner class, a base class for parsers produced by Yapps, and a context class that keeps track of the parse stack. """ # TODO: it should be possible to embed yappsrt into the generated # grammar to make a standalone module. import sys, re # For normal installation this module is "CifFile.yapps3_compiled_rt" # and StarScan is an extension module within the parent CifFile module. if __name__.startswith('CifFile.'): try: from . import StarScan have_star_scan = True except ImportError: have_star_scan = False # Otherwise assume this is imported from the yapps3/yapps2.py script # that is executed from Makefile to generate YappsStarParser sources. else: assert __name__ == 'yapps3_compiled_rt', "Unexpected module name." assert sys.argv[0].endswith('yapps2.py'), ( "This should be reached only when running yapps2.py in Makefile.") have_star_scan = False class YappsSyntaxError(Exception): """When we run into an unexpected token, this is the exception to use""" def __init__(self, charpos=-1, msg="Bad Token", context=None): Exception.__init__(self) self.charpos = charpos self.msg = msg self.context = context def __str__(self): if self.charpos < 0: return 'SyntaxError' else: return 'SyntaxError@char%s(%s)' % (repr(self.charpos), self.msg) class NoMoreTokens(Exception): """Another exception object, for when we run out of tokens""" pass class Scanner: """Yapps scanner. The Yapps scanner can work in context sensitive or context insensitive modes. The token(i) method is used to retrieve the i-th token. It takes a restrict set that limits the set of tokens it is allowed to return. In context sensitive mode, this restrict set guides the scanner. In context insensitive mode, there is no restriction (the set is always the full set of tokens). """ def __init__(self, patterns, ignore, input, scantype="standard"): """Initialize the scanner. Parameters: patterns : [(terminal, uncompiled regex), ...] or None ignore : [terminal,...] input : string If patterns is None, we assume that the subclass has defined self.patterns : [(terminal, compiled regex), ...]. Note that the patterns parameter expects uncompiled regexes, whereas the self.patterns field expects compiled regexes. """ self.tokens = [] # [(begin char pos, end char pos, token name, matched text), ...] self.restrictions = [] self.input = input self.pos = 0 self.ignore = ignore self.scantype = scantype self.first_line_number = 1 if self.scantype == "flex" and have_star_scan: StarScan.prepare(input) self.scan = self.compiled_scan self.token = self.compiled_token self.__del__ = StarScan.cleanup elif self.scantype == "flex": print("WARNING: using Python scanner although C scanner requested") self.scantype = "standard" if self.scantype != "flex": self.scan = self.interp_scan self.token = self.interp_token if patterns is not None: # Compile the regex strings into regex objects self.patterns = [] for terminal, regex in patterns: self.patterns.append( (terminal, re.compile(regex)) ) def get_token_pos(self): """Get the current token position in the input text.""" return len(self.tokens) def get_char_pos(self): """Get the current char position in the input text.""" return self.pos def get_prev_char_pos(self, i=None): """Get the previous position (one token back) in the input text.""" if self.pos == 0: return 0 if i is None: i = -1 return self.tokens[i][0] def get_line_number(self): """Get the line number of the current position in the input text.""" # TODO: make this work at any token/char position return self.first_line_number + self.get_input_scanned().count('\n') def get_column_number(self): """Get the column number of the current position in the input text.""" s = self.get_input_scanned() i = s.rfind('\n') # may be -1, but that's okay in this case return len(s) - (i+1) def get_input_scanned(self): """Get the portion of the input that has been tokenized.""" return self.input[:self.pos] def get_input_unscanned(self): """Get the portion of the input that has not yet been tokenized.""" return self.input[self.pos:] def interp_token(self, i, restrict=None): """Get the i'th token in the input. If i is one past the end, then scan for another token. Args: restrict : [token, ...] or None; if restrict is None, then any token is allowed. You may call token(i) more than once. However, the restrict set may never be larger than what was passed in on the first call to token(i). """ if i == len(self.tokens): self.scan(restrict) if i < len(self.tokens): # Make sure the restriction is more restricted. This # invariant is needed to avoid ruining tokenization at # position i+1 and higher. if restrict and self.restrictions[i]: for r in restrict: if r not in self.restrictions[i]: raise NotImplementedError("Unimplemented: restriction set changed") return self.tokens[i] raise NoMoreTokens() def compiled_token(self,i,restrict=0): try: return StarScan.token(i) except IndexError: raise NoMoreTokens() def __repr__(self): """Print the last 10 tokens that have been scanned in""" output = '' if self.scantype != "flex": for t in self.tokens[-10:]: output = '%s\n (@%s) %s = %s' % (output,t[0],t[2],repr(t[3])) else: out_tokens = StarScan.last_ten() for t in out_tokens: output = '%s\n (~line %s) %s = %s' % (output,t[0],t[2],repr(t[3])) return output def interp_scan(self, restrict): """Should scan another token and add it to the list, self.tokens, and add the restriction to self.restrictions""" # Prepare accepted pattern list if restrict: # only patterns in the 'restrict' parameter or in self.ignore # are accepted accepted_patterns=[] for p_name, p_regexp in self.patterns: if p_name not in restrict and p_name not in self.ignore: pass else: accepted_patterns.append((p_name,p_regexp)) else: # every pattern is good accepted_patterns=self.patterns # Keep looking for a token, ignoring any in self.ignore while 1: # Search the patterns for the longest match, with earlier # tokens in the list having preference best_match = -1 best_pat = '(error)' for p,regexp in accepted_patterns: m = regexp.match(self.input, self.pos) if m and len(m.group(0)) > best_match: # We got a match that's better than the previous one best_pat = p best_match = len(m.group(0)) # If we didn't find anything, raise an error if best_pat == '(error)' and best_match < 0: msg = 'Bad Token' if restrict: msg = 'Trying to find one of '+', '.join(restrict) raise YappsSyntaxError(self.pos, msg) # If we found something that isn't to be ignored, return it if best_pat not in self.ignore: # Create a token with this data token = (self.pos, self.pos+best_match, best_pat, self.input[self.pos:self.pos+best_match]) self.pos = self.pos + best_match # Only add this token if it's not in the list # (to prevent looping) if not self.tokens or token != self.tokens[-1]: self.tokens.append(token) self.restrictions.append(restrict) return else: # This token should be ignored .. self.pos = self.pos + best_match def compiled_scan(self,restrict): token = StarScan.scan() print("Calling compiled scan, got %s" % repr(token)) if token[2] not in restrict: msg = "Bad Token" if restrict: msg = "Trying to find one of " + ", ".join(restrict) raise YappsSyntaxError(self.pos,msg) self.tokens.append(token) self.restrictions.append(restrict) return class Parser: """Base class for Yapps-generated parsers. """ def __init__(self, scanner): self._scanner = scanner self._pos = 0 def _peek(self, *types): """Returns the token type for lookahead; if there are any args then the list of args is the set of token types to allow""" tok = self._scanner.token(self._pos, types) return tok[2] def _scan(self, type): """Returns the matched text, and moves to the next token""" tok = self._scanner.token(self._pos, [type]) if tok[2] != type: raise YappsSyntaxError(tok[0], 'Trying to find '+type+' :'+ ' ,') self._pos = 1 + self._pos return tok[3] class Context: """Class to represent the parser's call stack. Every rule creates a Context that links to its parent rule. The contexts can be used for debugging. """ def __init__(self, parent, scanner, tokenpos, rule, args=()): """Create a new context. Args: parent: Context object or None scanner: Scanner object pos: integer (scanner token position) rule: string (name of the rule) args: tuple listing parameters to the rule """ self.parent = parent self.scanner = scanner self.tokenpos = tokenpos self.rule = rule self.args = args def __str__(self): output = '' if self.parent: output = str(self.parent) + ' > ' output += self.rule return output # # Note that this sort of error printout is useless with the # compiled scanner # def print_line_with_pointer(text, p): """Print the line of 'text' that includes position 'p', along with a second line with a single caret (^) at position p""" # TODO: separate out the logic for determining the line/character # location from the logic for determining how to display an # 80-column line to stderr. # Now try printing part of the line text = text[max(p-80, 0):p+80] p = p - max(p-80, 0) # Strip to the left i = text[:p].rfind('\n') j = text[:p].rfind('\r') if i < 0 or (0 <= j < i): i = j if 0 <= i < p: p = p - i - 1 text = text[i+1:] # Strip to the right i = text.find('\n', p) j = text.find('\r', p) if i < 0 or (0 <= j < i): i = j if i >= 0: text = text[:i] # Now shorten the text while len(text) > 70 and p > 60: # Cut off 10 chars text = "..." + text[10:] p = p - 7 # Now print the string, along with an indicator print('> ',text,file=sys.stderr) print('> ',' '*p + '^',file=sys.stderr) def print_error(input, err, scanner): """Print error messages, the parser stack, and the input text -- for human-readable error messages.""" # NOTE: this function assumes 80 columns :-( # Figure out the line number line_number = scanner.get_line_number() column_number = scanner.get_column_number() print('%d:%d: %s' % (line_number, column_number, err.msg),file=sys.stderr) context = err.context if not context: print_line_with_pointer(input, err.charpos) while context: # TODO: add line number print('while parsing %s%s:' % (context.rule, tuple(context.args)),file=sys.stderr) print_line_with_pointer(input, context.scanner.get_prev_char_pos(context.tokenpos)) context = context.parent def wrap_error_reporter(parser, rule): try: return getattr(parser, rule)() except YappsSyntaxError as e: input = parser._scanner.input print_error(input, e, parser._scanner) except NoMoreTokens: print('Could not complete parsing; stopped around here:',file=sys.stderr) print(parser._scanner,file=sys.stderr) pycifrw-4.4.6/tests/000077500000000000000000000000001452033532300143525ustar00rootroot00000000000000pycifrw-4.4.6/tests/1YGG.cif000066400000000000000000016615311452033532300155610ustar00rootroot00000000000000data_1YGG # _cell.entry_id 1YGG _cell.length_a 102.09 _cell.length_b 102.09 _cell.length_c 72.12 _cell.angle_alpha 90 _cell.angle_beta 90 _cell.angle_gamma 90 _cell.pdbx_unique_axis ? _cell.Z_PDB 4 # _database_PDB_matrix.entry_id 1YGG _database_PDB_matrix.origx[1][1] 1.000000 _database_PDB_matrix.origx[1][2] 0.000000 _database_PDB_matrix.origx[1][3] 0.000000 _database_PDB_matrix.origx[2][1] 0.000000 _database_PDB_matrix.origx[2][2] 1.000000 _database_PDB_matrix.origx[2][3] 0.000000 _database_PDB_matrix.origx[3][1] 0.000000 _database_PDB_matrix.origx[3][2] 0.000000 _database_PDB_matrix.origx[3][3] 1.000000 _database_PDB_matrix.origx_vector[1] 0.00000 _database_PDB_matrix.origx_vector[2] 0.00000 _database_PDB_matrix.origx_vector[3] 0.00000 # _database_PDB_rev.num 1 _database_PDB_rev.date 2005-06-28 _database_PDB_rev.date_original 2005-01-04 _database_PDB_rev.status ? _database_PDB_rev.replaces 1YGG _database_PDB_rev.mod_type 0 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector CCD _diffrn_detector.type MARRESEARCH _diffrn_detector.pdbx_collection_date 2003-03-30 _diffrn_detector.details ? # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.monochromator 'DOUBLE CRYSTAL' _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' _diffrn_radiation.pdbx_wavelength 0.9984 _diffrn_radiation.pdbx_wavelength_list ? # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 0.9984 _diffrn_radiation_wavelength.wt 1.0 # _diffrn_source.diffrn_id 1 _diffrn_source.source SYNCHROTRON _diffrn_source.type 'APS BEAMLINE 14IDB' _diffrn_source.pdbx_synchrotron_site APS _diffrn_source.pdbx_synchrotron_beamline 14IDB # _entry.id 1YGG # _exptl.entry_id 1YGG _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number 1 # _exptl_crystal.id 1 _exptl_crystal.density_meas ? _exptl_crystal.density_Matthews 3.1 _exptl_crystal.density_percent_sol 59 _exptl_crystal.description ? _exptl_crystal.F_000 ? _exptl_crystal.preparation ? # _pdbx_database_status.status_code REL _pdbx_database_status.entry_id 1YGG _pdbx_database_status.recvd_deposit_form N _pdbx_database_status.date_deposition_form ? _pdbx_database_status.recvd_coordinates Y _pdbx_database_status.date_coordinates 2005-01-03 _pdbx_database_status.recvd_struct_fact Y _pdbx_database_status.date_struct_fact 2005-01-03 _pdbx_database_status.recvd_internal_approval ? _pdbx_database_status.recvd_manuscript N _pdbx_database_status.date_manuscript ? _pdbx_database_status.name_depositor ? _pdbx_database_status.rcsb_annotator JO _pdbx_database_status.recvd_author_approval Y _pdbx_database_status.date_author_approval 2005-01-12 _pdbx_database_status.recvd_initial_deposition_date 2005-01-04 _pdbx_database_status.date_submitted 2005-01-04 _pdbx_database_status.author_release_status_code HPUB _pdbx_database_status.date_of_PDB_release ? _pdbx_database_status.date_hold_coordinates ? _pdbx_database_status.date_hold_struct_fact ? _pdbx_database_status.hold_for_publication Y _pdbx_database_status.date_hold_nmr_constraints ? _pdbx_database_status.dep_release_code_coordinates 'HOLD FOR PUBLICATION' _pdbx_database_status.dep_release_code_struct_fact 'HOLD FOR PUBLICATION' _pdbx_database_status.dep_release_code_nmr_constraints . _pdbx_database_status.dep_release_code_sequence 'RELEASE NOW' _pdbx_database_status.pdb_date_of_author_approval ? _pdbx_database_status.deposit_site RCSB _pdbx_database_status.process_site RCSB _pdbx_database_status.status_code_sf REL _pdbx_database_status.status_code_mr ? _pdbx_database_status.SG_entry ? _pdbx_database_status.author_approval_type explicit _pdbx_database_status.date_of_sf_release 2005-06-28 _pdbx_database_status.date_of_mr_release ? _pdbx_database_status.date_nmr_constraints ? _pdbx_database_status.recvd_nmr_constraints ? # loop_ _pdbx_xplor_file.serial_no _pdbx_xplor_file.param_file _pdbx_xplor_file.topol_file 1 PROTEIN_REP.PARAM PROTEIN.TOP 2 WATER_REP.PARAM WATER.TOP 4 ION.PARAM ION.TOP # _pdbx_entity_name.entity_id 1 _pdbx_entity_name.name 'phosphoenolpyruvate carboxykinase' _pdbx_entity_name.name_type RCSB_NAME # _pdbx_prerelease_seq.entity_id 1 _pdbx_prerelease_seq.seq_one_letter_code ;MGHHHHHHDYDIPTTENLYFQGMTDLNKLVKELNDLGLTDVKEIVYNPSYEQLFEEETKPGLEGFDKGTLTTLGAVAVDT GIFTGRSPKDKYIVCDETTKDTVWWNSEAAKNDNKPMTQETWKSLRELVAKQLSGKRLFVVEGYCGASEKHRIGVRMVTE VAWQAHFVKNMFIRPTDEELKNFKADFTVLNGAKCTNPNWKEQGLNSENFVAFNITEGIQLIGGTWYGGEMKKGMFSMMN YFLPLKGVASMHCSANVGKDGDVAIFFGLSGTGKTTLSTDPKRQLIGDDEHGWDESGVFNFEGGCYAKTINLSQENEPDI YGAIRRDALLENVVVRADGSVDFDDGSKTENTRVSYPIYHIDNIVRPVSKAGHATKVIFLTADAFGVLPPVSKLTPEQTE YYFLSGFTAKLAGTERGVTEPTPTFSACFGAAFLSLHPIQYADVLVERMKASGAEAYLVNTGWNGTGKRISIKDTRGIID AILDGSIEKAEMGELPIFNLAIPKALPGVDPAILDPRDTYADKAQWQVKAEDLANRFVKNFVKYTANPEAAKLVGAGPKA ; # _refine.entry_id 1YGG _refine.ls_number_reflns_obs 59533 _refine.ls_number_reflns_all 63339 _refine.pdbx_ls_sigma_I ? _refine.pdbx_ls_sigma_F 0.0 _refine.pdbx_data_cutoff_high_absF 1769536.14 _refine.pdbx_data_cutoff_low_absF 0.000000 _refine.pdbx_data_cutoff_high_rms_absF ? _refine.ls_d_res_low 26.36 _refine.ls_d_res_high 1.85 _refine.ls_percent_reflns_obs 94.2 _refine.ls_R_factor_obs 0.199 _refine.ls_R_factor_all ? _refine.ls_R_factor_R_work 0.199 _refine.ls_R_factor_R_free 0.207 _refine.ls_R_factor_R_free_error 0.004 _refine.ls_R_factor_R_free_error_details ? _refine.ls_percent_reflns_R_free 5.1 _refine.ls_number_reflns_R_free 3016 _refine.ls_number_parameters ? _refine.ls_number_restraints ? _refine.occupancy_min ? _refine.occupancy_max ? _refine.correlation_coeff_Fo_to_Fc ? _refine.correlation_coeff_Fo_to_Fc_free ? _refine.B_iso_mean 32.8 _refine.aniso_B[1][1] -4.57 _refine.aniso_B[2][2] -4.32 _refine.aniso_B[3][3] 8.89 _refine.aniso_B[1][2] 0.00 _refine.aniso_B[1][3] 0.00 _refine.aniso_B[2][3] 0.00 _refine.solvent_model_details 'FLAT MODEL' _refine.solvent_model_param_ksol 0.390493 _refine.solvent_model_param_bsol 45.1183 _refine.pdbx_solvent_vdw_probe_radii ? _refine.pdbx_solvent_ion_probe_radii ? _refine.pdbx_solvent_shrinkage_radii ? _refine.pdbx_ls_cross_valid_method THROUGHOUT _refine.details ? _refine.pdbx_starting_model 'PDB ID 1OEN' _refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' _refine.pdbx_isotropic_thermal_model RESTRAINED _refine.pdbx_stereochemistry_target_values 'ENGH & HUBER' _refine.pdbx_stereochem_target_val_spec_case ? _refine.pdbx_R_Free_selection_details RANDOM _refine.pdbx_overall_ESU_R ? _refine.pdbx_overall_ESU_R_Free ? _refine.overall_SU_ML ? _refine.overall_SU_B ? _refine.ls_redundancy_reflns_obs ? _refine.B_iso_min ? _refine.B_iso_max ? _refine.overall_SU_R_Cruickshank_DPI ? _refine.overall_SU_R_free ? _refine.ls_wR_factor_R_free ? _refine.ls_wR_factor_R_work ? _refine.overall_FOM_free_R_set ? _refine.overall_FOM_work_R_set ? # _refine_analyze.entry_id 1YGG _refine_analyze.Luzzati_coordinate_error_obs 0.22 _refine_analyze.Luzzati_sigma_a_obs 0.14 _refine_analyze.Luzzati_d_res_low_obs 5.00 _refine_analyze.Luzzati_coordinate_error_free 0.23 _refine_analyze.Luzzati_sigma_a_free 0.16 _refine_analyze.Luzzati_d_res_low_free ? _refine_analyze.number_disordered_residues ? _refine_analyze.occupancy_sum_hydrogen ? _refine_analyze.occupancy_sum_non_hydrogen ? # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number c_bond_d 0.010 ? ? ? c_bond_d_na ? ? ? ? c_bond_d_prot ? ? ? ? c_angle_d ? ? ? ? c_angle_d_na ? ? ? ? c_angle_d_prot ? ? ? ? c_angle_deg 1.5 ? ? ? c_angle_deg_na ? ? ? ? c_angle_deg_prot ? ? ? ? c_dihedral_angle_d 23.9 ? ? ? c_dihedral_angle_d_na ? ? ? ? c_dihedral_angle_d_prot ? ? ? ? c_improper_angle_d 0.91 ? ? ? c_improper_angle_d_na ? ? ? ? c_improper_angle_d_prot ? ? ? ? c_mcbond_it 1.38 1.50 ? ? c_mcangle_it 1.99 2.00 ? ? c_scbond_it 2.21 2.00 ? ? c_scangle_it 3.14 2.50 ? ? # _refine_ls_restr_ncs.dom_id 1 _refine_ls_restr_ncs.ncs_model_details ? _refine_ls_restr_ncs.rms_dev_position ? _refine_ls_restr_ncs.weight_position ? _refine_ls_restr_ncs.rms_dev_B_iso ? _refine_ls_restr_ncs.weight_B_iso ? # _refine_ls_shell.pdbx_total_number_of_bins_used 6 _refine_ls_shell.d_res_high 1.85 _refine_ls_shell.d_res_low 1.97 _refine_ls_shell.number_reflns_R_work 8244 _refine_ls_shell.R_factor_R_work 0.262 _refine_ls_shell.percent_reflns_obs 82.7 _refine_ls_shell.R_factor_R_free 0.265 _refine_ls_shell.R_factor_R_free_error 0.012 _refine_ls_shell.percent_reflns_R_free 5.2 _refine_ls_shell.number_reflns_R_free 452 _refine_ls_shell.redundancy_reflns_obs ? _refine_ls_shell.number_reflns_all ? _refine_ls_shell.number_reflns_obs ? # _reflns.entry_id 1YGG _reflns.observed_criterion_sigma_I 0.000 _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low 50.000 _reflns.d_resolution_high 1.850 _reflns.number_obs 62780 _reflns.number_all ? _reflns.percent_possible_obs 99.8 _reflns.pdbx_Rmerge_I_obs 0.069 _reflns.pdbx_Rsym_value 0.069 _reflns.pdbx_netI_over_av_sigmaI 25.6000 _reflns.B_iso_Wilson_estimate 22.6 _reflns.pdbx_redundancy 7.300 _reflns.R_free_details ? _reflns.limit_h_max ? _reflns.limit_h_min ? _reflns.limit_k_max ? _reflns.limit_k_min ? _reflns.limit_l_max ? _reflns.limit_l_min ? _reflns.observed_criterion_F_max ? _reflns.observed_criterion_F_min ? _reflns.pdbx_chi_squared ? _reflns.pdbx_scaling_rejects ? # _reflns_shell.d_res_high 1.85 _reflns_shell.d_res_low 1.92 _reflns_shell.percent_possible_all 99.3 _reflns_shell.Rmerge_I_obs 0.433 _reflns_shell.pdbx_Rsym_value 0.433 _reflns_shell.meanI_over_sigI_obs 3.200 _reflns_shell.pdbx_redundancy 6.10 _reflns_shell.percent_possible_obs ? _reflns_shell.number_unique_all ? _reflns_shell.number_measured_all ? _reflns_shell.number_measured_obs ? _reflns_shell.number_unique_obs ? _reflns_shell.pdbx_chi_squared ? # loop_ _software.name _software.classification _software.version _software.citation_id HKL-2000 'data collection' . . SCALEPACK 'data reduction' . . AMoRE 'model building' . . CNS refinement . . # _struct_biol.id 1 _struct_biol.details '1 molecule/ASU; monomer' _struct_biol.pdbx_parent_biol_id ? # _struct_keywords.entry_id 1YGG _struct_keywords.pdbx_keywords LYASE _struct_keywords.text 'phosphoenolpyruvate carboxykinase' # _struct_ref.id 1 _struct_ref.db_name GB _struct_ref.db_code AAQ76084 _struct_ref.pdbx_db_accession 34582585 _struct_ref.entity_id 1 _struct_ref.pdbx_seq_one_letter_code ;MTDLNKLVKELNDLGLTDVKEIVYNPSYEQLFEEETKPGLEGFDKGTLTTLGAVAVDTGIFTGRSPKDKYIVCDETTKDTVWWNSEAAKNDNKPMTQETWKSLRELVAKQLSGKRLFVVEGYCGASEKHRIGVRMVTEVAWQAHFVKNMFIRPTDEELKNFKADFTVLNGAKCTNPNWKEQGLNSENFVAFNITEGIQLIGGTWYGGEMKKGMFSMMNYFLPLKGVASMHCSANVGKDGDVAIFFGLSGTGKTTLSTDPKRQLIGDDEHGWDESGVFNFEGGCYAKTINLSQENEPDIYGAIRRDALLENVVVRADGSVDFDDGSKTENTRVSYPIYHIDNIVRPVSKAGHATKVIFLTADAFGVLPPVSKLTPEQTEYYFLSGFTAKLAGTERGVTEPTPTFSACFGAAFLSLHPIQYADVLVERMKASGAEAYLVNTGWNGTGKRISIKDTRGIIDAILDGSIEKAEMGELPIFNLAIPKALPGVDPAILDPRDTYADKAQWQVKAEDLANRFVKNFVKYTANPEAAKLVGAGPKA ; _struct_ref.pdbx_align_begin 1 _struct_ref.biol_id . # _struct_ref_seq.align_id 1 _struct_ref_seq.ref_id 1 _struct_ref_seq.pdbx_PDB_id_code 1YGG _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.seq_align_beg 23 _struct_ref_seq.pdbx_seq_align_beg_ins_code ? _struct_ref_seq.seq_align_end 560 _struct_ref_seq.pdbx_seq_align_end_ins_code ? _struct_ref_seq.pdbx_db_accession 34582585 _struct_ref_seq.db_align_beg 1 _struct_ref_seq.pdbx_db_align_beg_ins_code ? _struct_ref_seq.db_align_end 538 _struct_ref_seq.pdbx_db_align_end_ins_code ? _struct_ref_seq.pdbx_auth_seq_align_beg 2 _struct_ref_seq.pdbx_auth_seq_align_end 540 # loop_ _struct_ref_seq_dif.align_id _struct_ref_seq_dif.pdbx_pdb_id_code _struct_ref_seq_dif.mon_id _struct_ref_seq_dif.pdbx_pdb_strand_id _struct_ref_seq_dif.seq_num _struct_ref_seq_dif.pdbx_seq_db_name _struct_ref_seq_dif.pdbx_seq_db_accession_code _struct_ref_seq_dif.db_mon_id _struct_ref_seq_dif.pdbx_seq_db_seq_num _struct_ref_seq_dif.details _struct_ref_seq_dif.pdbx_auth_seq_num _struct_ref_seq_dif.pdbx_ordinal _struct_ref_seq_dif.pdbx_pdb_ins_code 1 1YGG MET A 1 GB 34582585 ? ? 'CLONING ARTIFACT' -20 1 ? 1 1YGG GLY A 2 GB 34582585 ? ? 'CLONING ARTIFACT' -19 2 ? 1 1YGG HIS A 3 GB 34582585 ? ? 'HIS TAG' -18 3 ? 1 1YGG HIS A 4 GB 34582585 ? ? 'HIS TAG' -17 4 ? 1 1YGG HIS A 5 GB 34582585 ? ? 'HIS TAG' -16 5 ? 1 1YGG HIS A 6 GB 34582585 ? ? 'HIS TAG' -15 6 ? 1 1YGG HIS A 7 GB 34582585 ? ? 'HIS TAG' -14 7 ? 1 1YGG HIS A 8 GB 34582585 ? ? 'HIS TAG' -13 8 ? 1 1YGG ASP A 9 GB 34582585 ? ? 'CLONING ARTIFACT' -12 9 ? 1 1YGG TYR A 10 GB 34582585 ? ? 'CLONING ARTIFACT' -11 10 ? 1 1YGG ASP A 11 GB 34582585 ? ? 'CLONING ARTIFACT' -10 11 ? 1 1YGG ILE A 12 GB 34582585 ? ? 'CLONING ARTIFACT' -9 12 ? 1 1YGG PRO A 13 GB 34582585 ? ? 'CLONING ARTIFACT' -8 13 ? 1 1YGG THR A 14 GB 34582585 ? ? 'CLONING ARTIFACT' -7 14 ? 1 1YGG THR A 15 GB 34582585 ? ? 'CLONING ARTIFACT' -6 15 ? 1 1YGG GLU A 16 GB 34582585 ? ? 'CLONING ARTIFACT' -5 16 ? 1 1YGG ASN A 17 GB 34582585 ? ? 'CLONING ARTIFACT' -4 17 ? 1 1YGG LEU A 18 GB 34582585 ? ? 'CLONING ARTIFACT' -3 18 ? 1 1YGG TYR A 19 GB 34582585 ? ? 'CLONING ARTIFACT' -2 19 ? 1 1YGG PHE A 20 GB 34582585 ? ? 'CLONING ARTIFACT' -1 20 ? 1 1YGG GLN A 21 GB 34582585 ? ? 'CLONING ARTIFACT' 0 21 ? 1 1YGG GLY A 22 GB 34582585 ? ? 'CLONING ARTIFACT' 1 22 ? # _symmetry.entry_id 1YGG _symmetry.space_group_name_H-M 'P 43' _symmetry.pdbx_full_space_group_name_H-M ? _symmetry.Int_Tables_number ? _symmetry.cell_setting ? _symmetry.space_group_name_Hall ? # _diffrn.id 1 _diffrn.ambient_temp 100.0 _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method ? _exptl_crystal_grow.temp 285 _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.pH 5.50 _exptl_crystal_grow.pdbx_details ;ammonium sulphate, potassium sodium tartrate, sodium citrate, MES buffer, DTT, EDTA, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 285K, pH 5.50 ; _exptl_crystal_grow.pdbx_pH_range . # loop_ _audit_author.name 'Leduc, Y.A.' 'Prasad, L.' 'Laivenieks, M.' 'Zeikus, J.G.' 'Delbaere, L.T.' # _atom_sites.entry_id 1YGG _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.009795 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.000000 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.009795 _atom_sites.fract_transf_matrix[2][3] 0.000000 _atom_sites.fract_transf_matrix[3][1] 0.000000 _atom_sites.fract_transf_matrix[3][2] 0.000000 _atom_sites.fract_transf_matrix[3][3] 0.013866 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # _citation.id primary _citation.title ;Structure of PEP carboxykinase from the succinate-producing Actinobacillus succinogenes: a new conserved active-site motif ; _citation.journal_abbrev 'Acta Crystallogr., Sect.D' _citation.journal_volume 61 _citation.page_first 903 _citation.page_last 912 _citation.year 2005 _citation.journal_id_ASTM JBCHA3 _citation.country US _citation.journal_id_ISSN 1083-351X _citation.journal_id_CSD 0766 _citation.book_publisher ? _citation.pdbx_database_id_PubMed ? _citation.pdbx_database_id_DOI 10.1107/S0907444905008723 # _computing.entry_id 1YGG _computing.data_collection HKL-2000 _computing.data_reduction SCALEPACK _computing.structure_solution AMORE _computing.structure_refinement 'CNS 1.1' _computing.pdbx_structure_refinement_method ? # # loop_ _database_2.database_id _database_2.database_code PDB 1YGG NDB RCSB031485 RCSB RCSB031485 # loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.details _entity.pdbx_mutation _entity.pdbx_fragment _entity.pdbx_ec 1 polymer man 'phosphoenolpyruvate carboxykinase' 61921.574 1 ? ? Enzyme 'EC 4.1.1.49' 2 non-polymer syn 'SULFATE ION' 96.058 2 ? ? ? ? 3 non-polymer syn 'SODIUM ION' 22.990 1 ? ? ? ? 4 water nat water 18.015 157 ? ? ? ? # loop_ _entity_keywords.entity_id _entity_keywords.text 1 ? 2 ? 3 ? 4 ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 MET 1 2 GLY 1 3 HIS 1 4 HIS 1 5 HIS 1 6 HIS 1 7 HIS 1 8 HIS 1 9 ASP 1 10 TYR 1 11 ASP 1 12 ILE 1 13 PRO 1 14 THR 1 15 THR 1 16 GLU 1 17 ASN 1 18 LEU 1 19 TYR 1 20 PHE 1 21 GLN 1 22 GLY 1 23 MET 1 24 THR 1 25 ASP 1 26 LEU 1 27 ASN 1 28 LYS 1 29 LEU 1 30 VAL 1 31 LYS 1 32 GLU 1 33 LEU 1 34 ASN 1 35 ASP 1 36 LEU 1 37 GLY 1 38 LEU 1 39 THR 1 40 ASP 1 41 VAL 1 42 LYS 1 43 GLU 1 44 ILE 1 45 VAL 1 46 TYR 1 47 ASN 1 48 PRO 1 49 SER 1 50 TYR 1 51 GLU 1 52 GLN 1 53 LEU 1 54 PHE 1 55 GLU 1 56 GLU 1 57 GLU 1 58 THR 1 59 LYS 1 60 PRO 1 61 GLY 1 62 LEU 1 63 GLU 1 64 GLY 1 65 PHE 1 66 ASP 1 67 LYS 1 68 GLY 1 69 THR 1 70 LEU 1 71 THR 1 72 THR 1 73 LEU 1 74 GLY 1 75 ALA 1 76 VAL 1 77 ALA 1 78 VAL 1 79 ASP 1 80 THR 1 81 GLY 1 82 ILE 1 83 PHE 1 84 THR 1 85 GLY 1 86 ARG 1 87 SER 1 88 PRO 1 89 LYS 1 90 ASP 1 91 LYS 1 92 TYR 1 93 ILE 1 94 VAL 1 95 CYS 1 96 ASP 1 97 GLU 1 98 THR 1 99 THR 1 100 LYS 1 101 ASP 1 102 THR 1 103 VAL 1 104 TRP 1 105 TRP 1 106 ASN 1 107 SER 1 108 GLU 1 109 ALA 1 110 ALA 1 111 LYS 1 112 ASN 1 113 ASP 1 114 ASN 1 115 LYS 1 116 PRO 1 117 MET 1 118 THR 1 119 GLN 1 120 GLU 1 121 THR 1 122 TRP 1 123 LYS 1 124 SER 1 125 LEU 1 126 ARG 1 127 GLU 1 128 LEU 1 129 VAL 1 130 ALA 1 131 LYS 1 132 GLN 1 133 LEU 1 134 SER 1 135 GLY 1 136 LYS 1 137 ARG 1 138 LEU 1 139 PHE 1 140 VAL 1 141 VAL 1 142 GLU 1 143 GLY 1 144 TYR 1 145 CYS 1 146 GLY 1 147 ALA 1 148 SER 1 149 GLU 1 150 LYS 1 151 HIS 1 152 ARG 1 153 ILE 1 154 GLY 1 155 VAL 1 156 ARG 1 157 MET 1 158 VAL 1 159 THR 1 160 GLU 1 161 VAL 1 162 ALA 1 163 TRP 1 164 GLN 1 165 ALA 1 166 HIS 1 167 PHE 1 168 VAL 1 169 LYS 1 170 ASN 1 171 MET 1 172 PHE 1 173 ILE 1 174 ARG 1 175 PRO 1 176 THR 1 177 ASP 1 178 GLU 1 179 GLU 1 180 LEU 1 181 LYS 1 182 ASN 1 183 PHE 1 184 LYS 1 185 ALA 1 186 ASP 1 187 PHE 1 188 THR 1 189 VAL 1 190 LEU 1 191 ASN 1 192 GLY 1 193 ALA 1 194 LYS 1 195 CYS 1 196 THR 1 197 ASN 1 198 PRO 1 199 ASN 1 200 TRP 1 201 LYS 1 202 GLU 1 203 GLN 1 204 GLY 1 205 LEU 1 206 ASN 1 207 SER 1 208 GLU 1 209 ASN 1 210 PHE 1 211 VAL 1 212 ALA 1 213 PHE 1 214 ASN 1 215 ILE 1 216 THR 1 217 GLU 1 218 GLY 1 219 ILE 1 220 GLN 1 221 LEU 1 222 ILE 1 223 GLY 1 224 GLY 1 225 THR 1 226 TRP 1 227 TYR 1 228 GLY 1 229 GLY 1 230 GLU 1 231 MET 1 232 LYS 1 233 LYS 1 234 GLY 1 235 MET 1 236 PHE 1 237 SER 1 238 MET 1 239 MET 1 240 ASN 1 241 TYR 1 242 PHE 1 243 LEU 1 244 PRO 1 245 LEU 1 246 LYS 1 247 GLY 1 248 VAL 1 249 ALA 1 250 SER 1 251 MET 1 252 HIS 1 253 CYS 1 254 SER 1 255 ALA 1 256 ASN 1 257 VAL 1 258 GLY 1 259 LYS 1 260 ASP 1 261 GLY 1 262 ASP 1 263 VAL 1 264 ALA 1 265 ILE 1 266 PHE 1 267 PHE 1 268 GLY 1 269 LEU 1 270 SER 1 271 GLY 1 272 THR 1 273 GLY 1 274 LYS 1 275 THR 1 276 THR 1 277 LEU 1 278 SER 1 279 THR 1 280 ASP 1 281 PRO 1 282 LYS 1 283 ARG 1 284 GLN 1 285 LEU 1 286 ILE 1 287 GLY 1 288 ASP 1 289 ASP 1 290 GLU 1 291 HIS 1 292 GLY 1 293 TRP 1 294 ASP 1 295 GLU 1 296 SER 1 297 GLY 1 298 VAL 1 299 PHE 1 300 ASN 1 301 PHE 1 302 GLU 1 303 GLY 1 304 GLY 1 305 CYS 1 306 TYR 1 307 ALA 1 308 LYS 1 309 THR 1 310 ILE 1 311 ASN 1 312 LEU 1 313 SER 1 314 GLN 1 315 GLU 1 316 ASN 1 317 GLU 1 318 PRO 1 319 ASP 1 320 ILE 1 321 TYR 1 322 GLY 1 323 ALA 1 324 ILE 1 325 ARG 1 326 ARG 1 327 ASP 1 328 ALA 1 329 LEU 1 330 LEU 1 331 GLU 1 332 ASN 1 333 VAL 1 334 VAL 1 335 VAL 1 336 ARG 1 337 ALA 1 338 ASP 1 339 GLY 1 340 SER 1 341 VAL 1 342 ASP 1 343 PHE 1 344 ASP 1 345 ASP 1 346 GLY 1 347 SER 1 348 LYS 1 349 THR 1 350 GLU 1 351 ASN 1 352 THR 1 353 ARG 1 354 VAL 1 355 SER 1 356 TYR 1 357 PRO 1 358 ILE 1 359 TYR 1 360 HIS 1 361 ILE 1 362 ASP 1 363 ASN 1 364 ILE 1 365 VAL 1 366 ARG 1 367 PRO 1 368 VAL 1 369 SER 1 370 LYS 1 371 ALA 1 372 GLY 1 373 HIS 1 374 ALA 1 375 THR 1 376 LYS 1 377 VAL 1 378 ILE 1 379 PHE 1 380 LEU 1 381 THR 1 382 ALA 1 383 ASP 1 384 ALA 1 385 PHE 1 386 GLY 1 387 VAL 1 388 LEU 1 389 PRO 1 390 PRO 1 391 VAL 1 392 SER 1 393 LYS 1 394 LEU 1 395 THR 1 396 PRO 1 397 GLU 1 398 GLN 1 399 THR 1 400 GLU 1 401 TYR 1 402 TYR 1 403 PHE 1 404 LEU 1 405 SER 1 406 GLY 1 407 PHE 1 408 THR 1 409 ALA 1 410 LYS 1 411 LEU 1 412 ALA 1 413 GLY 1 414 THR 1 415 GLU 1 416 ARG 1 417 GLY 1 418 VAL 1 419 THR 1 420 GLU 1 421 PRO 1 422 THR 1 423 PRO 1 424 THR 1 425 PHE 1 426 SER 1 427 ALA 1 428 CYS 1 429 PHE 1 430 GLY 1 431 ALA 1 432 ALA 1 433 PHE 1 434 LEU 1 435 SER 1 436 LEU 1 437 HIS 1 438 PRO 1 439 ILE 1 440 GLN 1 441 TYR 1 442 ALA 1 443 ASP 1 444 VAL 1 445 LEU 1 446 VAL 1 447 GLU 1 448 ARG 1 449 MET 1 450 LYS 1 451 ALA 1 452 SER 1 453 GLY 1 454 ALA 1 455 GLU 1 456 ALA 1 457 TYR 1 458 LEU 1 459 VAL 1 460 ASN 1 461 THR 1 462 GLY 1 463 TRP 1 464 ASN 1 465 GLY 1 466 THR 1 467 GLY 1 468 LYS 1 469 ARG 1 470 ILE 1 471 SER 1 472 ILE 1 473 LYS 1 474 ASP 1 475 THR 1 476 ARG 1 477 GLY 1 478 ILE 1 479 ILE 1 480 ASP 1 481 ALA 1 482 ILE 1 483 LEU 1 484 ASP 1 485 GLY 1 486 SER 1 487 ILE 1 488 GLU 1 489 LYS 1 490 ALA 1 491 GLU 1 492 MET 1 493 GLY 1 494 GLU 1 495 LEU 1 496 PRO 1 497 ILE 1 498 PHE 1 499 ASN 1 500 LEU 1 501 ALA 1 502 ILE 1 503 PRO 1 504 LYS 1 505 ALA 1 506 LEU 1 507 PRO 1 508 GLY 1 509 VAL 1 510 ASP 1 511 PRO 1 512 ALA 1 513 ILE 1 514 LEU 1 515 ASP 1 516 PRO 1 517 ARG 1 518 ASP 1 519 THR 1 520 TYR 1 521 ALA 1 522 ASP 1 523 LYS 1 524 ALA 1 525 GLN 1 526 TRP 1 527 GLN 1 528 VAL 1 529 LYS 1 530 ALA 1 531 GLU 1 532 ASP 1 533 LEU 1 534 ALA 1 535 ASN 1 536 ARG 1 537 PHE 1 538 VAL 1 539 LYS 1 540 ASN 1 541 PHE 1 542 VAL 1 543 LYS 1 544 TYR 1 545 THR 1 546 ALA 1 547 ASN 1 548 PRO 1 549 GLU 1 550 ALA 1 551 ALA 1 552 LYS 1 553 LEU 1 554 VAL 1 555 GLY 1 556 ALA 1 557 GLY 1 558 PRO 1 559 LYS 1 560 ALA # _entity_poly.entity_id 1 _entity_poly.type polypeptide(L) _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no _entity_poly.pdbx_seq_one_letter_code ;MGHHHHHHDYDIPTTENLYFQGMTDLNKLVKELNDLGLTDVKEIVYNPSYEQLFEEETKPGLEGFDKGTLTTLGAVAVDT GIFTGRSPKDKYIVCDETTKDTVWWNSEAAKNDNKPMTQETWKSLRELVAKQLSGKRLFVVEGYCGASEKHRIGVRMVTE VAWQAHFVKNMFIRPTDEELKNFKADFTVLNGAKCTNPNWKEQGLNSENFVAFNITEGIQLIGGTWYGGEMKKGMFSMMN YFLPLKGVASMHCSANVGKDGDVAIFFGLSGTGKTTLSTDPKRQLIGDDEHGWDESGVFNFEGGCYAKTINLSQENEPDI YGAIRRDALLENVVVRADGSVDFDDGSKTENTRVSYPIYHIDNIVRPVSKAGHATKVIFLTADAFGVLPPVSKLTPEQTE YYFLSGFTAKLAGTERGVTEPTPTFSACFGAAFLSLHPIQYADVLVERMKASGAEAYLVNTGWNGTGKRISIKDTRGIID AILDGSIEKAEMGELPIFNLAIPKALPGVDPAILDPRDTYADKAQWQVKAEDLANRFVKNFVKYTANPEAAKLVGAGPKA ; _entity_poly.pdbx_seq_one_letter_code_can ;MGHHHHHHDYDIPTTENLYFQGMTDLNKLVKELNDLGLTDVKEIVYNPSYEQLFEEETKPGLEGFDKGTLTTLGAVAVDT GIFTGRSPKDKYIVCDETTKDTVWWNSEAAKNDNKPMTQETWKSLRELVAKQLSGKRLFVVEGYCGASEKHRIGVRMVTE VAWQAHFVKNMFIRPTDEELKNFKADFTVLNGAKCTNPNWKEQGLNSENFVAFNITEGIQLIGGTWYGGEMKKGMFSMMN YFLPLKGVASMHCSANVGKDGDVAIFFGLSGTGKTTLSTDPKRQLIGDDEHGWDESGVFNFEGGCYAKTINLSQENEPDI YGAIRRDALLENVVVRADGSVDFDDGSKTENTRVSYPIYHIDNIVRPVSKAGHATKVIFLTADAFGVLPPVSKLTPEQTE YYFLSGFTAKLAGTERGVTEPTPTFSACFGAAFLSLHPIQYADVLVERMKASGAEAYLVNTGWNGTGKRISIKDTRGIID AILDGSIEKAEMGELPIFNLAIPKALPGVDPAILDPRDTYADKAQWQVKAEDLANRFVKNFVKYTANPEAAKLVGAGPKA ; # _entity_src_gen.entity_id 1 _entity_src_gen.gene_src_common_name bacteria _entity_src_gen.gene_src_genus ? _entity_src_gen.pdbx_gene_src_gene pckA _entity_src_gen.gene_src_species ? _entity_src_gen.gene_src_strain ? _entity_src_gen.gene_src_tissue ? _entity_src_gen.gene_src_tissue_fraction ? _entity_src_gen.pdbx_gene_src_fragment ? _entity_src_gen.pdbx_gene_src_scientific_name 'Actinobacillus succinogenes' _entity_src_gen.pdbx_gene_src_variant ? _entity_src_gen.pdbx_gene_src_cell_line ? _entity_src_gen.pdbx_gene_src_atcc ? _entity_src_gen.pdbx_gene_src_organ ? _entity_src_gen.pdbx_gene_src_organelle ? _entity_src_gen.pdbx_gene_src_cell ? _entity_src_gen.pdbx_gene_src_cellular_location ? _entity_src_gen.host_org_common_name bacteria _entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli' _entity_src_gen.host_org_genus ? _entity_src_gen.pdbx_host_org_gene ? _entity_src_gen.pdbx_host_org_organ ? _entity_src_gen.host_org_species ? _entity_src_gen.pdbx_host_org_tissue ? _entity_src_gen.pdbx_host_org_tissue_fraction ? _entity_src_gen.pdbx_host_org_strain PB25 _entity_src_gen.pdbx_host_org_variant ? _entity_src_gen.pdbx_host_org_cell_line ? _entity_src_gen.pdbx_host_org_atcc ? _entity_src_gen.pdbx_host_org_culture_collection ? _entity_src_gen.pdbx_host_org_cell ? _entity_src_gen.pdbx_host_org_organelle ? _entity_src_gen.pdbx_host_org_cellular_location ? _entity_src_gen.pdbx_host_org_vector_type 'pProEx-1 (Invitrogen)' _entity_src_gen.pdbx_host_org_vector ? _entity_src_gen.plasmid_name pAsPCK _entity_src_gen.plasmid_details ? _entity_src_gen.pdbx_description ? # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code A 1 1 MET 1 -20 ? ? ? A . A 1 2 GLY 2 -19 ? ? ? A . A 1 3 HIS 3 -18 ? ? ? A . A 1 4 HIS 4 -17 ? ? ? A . A 1 5 HIS 5 -16 ? ? ? A . A 1 6 HIS 6 -15 ? ? ? A . A 1 7 HIS 7 -14 ? ? ? A . A 1 8 HIS 8 -13 ? ? ? A . A 1 9 ASP 9 -12 ? ? ? A . A 1 10 TYR 10 -11 ? ? ? A . A 1 11 ASP 11 -10 ? ? ? A . A 1 12 ILE 12 -9 ? ? ? A . A 1 13 PRO 13 -8 ? ? ? A . A 1 14 THR 14 -7 ? ? ? A . A 1 15 THR 15 -6 ? ? ? A . A 1 16 GLU 16 -5 ? ? ? A . A 1 17 ASN 17 -4 ? ? ? A . A 1 18 LEU 18 -3 ? ? ? A . A 1 19 TYR 19 -2 ? ? ? A . A 1 20 PHE 20 -1 ? ? ? A . A 1 21 GLN 21 0 ? ? ? A . A 1 22 GLY 22 1 ? ? ? A . A 1 23 MET 23 2 ? ? ? A . A 1 24 THR 24 3 ? ? ? A . A 1 25 ASP 25 4 4 ASP ALA A . A 1 26 LEU 26 5 5 LEU LEU A . A 1 27 ASN 27 6 6 ASN ASN A . A 1 28 LYS 28 7 7 LYS LYS A . A 1 29 LEU 29 8 8 LEU LEU A . A 1 30 VAL 30 9 9 VAL VAL A . A 1 31 LYS 31 10 10 LYS LYS A . A 1 32 GLU 32 11 11 GLU GLU A . A 1 33 LEU 33 12 12 LEU LEU A . A 1 34 ASN 34 13 13 ASN ASN A . A 1 35 ASP 35 14 14 ASP ASP A . A 1 36 LEU 36 15 15 LEU LEU A . A 1 37 GLY 37 16 16 GLY GLY A . A 1 38 LEU 38 17 17 LEU LEU A . A 1 39 THR 39 18 18 THR THR A . A 1 40 ASP 40 19 19 ASP ASP A . A 1 41 VAL 41 20 20 VAL VAL A . A 1 42 LYS 42 21 21 LYS LYS A . A 1 43 GLU 43 22 22 GLU GLU A . A 1 44 ILE 44 23 23 ILE ILE A . A 1 45 VAL 45 24 24 VAL VAL A . A 1 46 TYR 46 25 25 TYR ALA A . A 1 47 ASN 47 26 26 ASN ASN A . A 1 48 PRO 48 27 27 PRO PRO A . A 1 49 SER 49 28 28 SER SER A . A 1 50 TYR 50 29 29 TYR TYR A . A 1 51 GLU 51 30 30 GLU GLU A . A 1 52 GLN 52 31 31 GLN GLN A . A 1 53 LEU 53 32 32 LEU LEU A . A 1 54 PHE 54 33 33 PHE PHE A . A 1 55 GLU 55 34 34 GLU GLU A . A 1 56 GLU 56 35 35 GLU GLU A . A 1 57 GLU 57 36 36 GLU GLU A . A 1 58 THR 58 37 37 THR THR A . A 1 59 LYS 59 38 38 LYS LYS A . A 1 60 PRO 60 39 39 PRO PRO A . A 1 61 GLY 61 40 40 GLY GLY A . A 1 62 LEU 62 41 41 LEU LEU A . A 1 63 GLU 63 42 42 GLU GLU A . A 1 64 GLY 64 43 43 GLY GLY A . A 1 65 PHE 65 44 44 PHE PHE A . A 1 66 ASP 66 45 45 ASP ASP A . A 1 67 LYS 67 46 46 LYS ALA A . A 1 68 GLY 68 47 47 GLY GLY A . A 1 69 THR 69 48 48 THR THR A . A 1 70 LEU 70 49 49 LEU LEU A . A 1 71 THR 71 50 50 THR THR A . A 1 72 THR 72 51 51 THR THR A . A 1 73 LEU 73 52 52 LEU LEU A . A 1 74 GLY 74 53 53 GLY GLY A . A 1 75 ALA 75 54 54 ALA ALA A . A 1 76 VAL 76 55 55 VAL VAL A . A 1 77 ALA 77 56 56 ALA ALA A . A 1 78 VAL 78 57 57 VAL VAL A . A 1 79 ASP 79 58 58 ASP ASP A . A 1 80 THR 80 59 59 THR THR A . A 1 81 GLY 81 60 60 GLY GLY A . A 1 82 ILE 82 61 61 ILE ILE A . A 1 83 PHE 83 62 62 PHE PHE A . A 1 84 THR 84 63 63 THR THR A . A 1 85 GLY 85 64 64 GLY GLY A . A 1 86 ARG 86 65 65 ARG ARG A . A 1 87 SER 87 66 66 SER SER A . A 1 88 PRO 88 67 67 PRO PRO A . A 1 89 LYS 89 68 68 LYS LYS A . A 1 90 ASP 90 69 69 ASP ASP A . A 1 91 LYS 91 70 70 LYS LYS A . A 1 92 TYR 92 71 71 TYR TYR A . A 1 93 ILE 93 72 72 ILE ILE A . A 1 94 VAL 94 73 73 VAL VAL A . A 1 95 CYS 95 74 74 CYS CYS A . A 1 96 ASP 96 75 75 ASP ASP A . A 1 97 GLU 97 76 76 GLU GLU A . A 1 98 THR 98 77 77 THR THR A . A 1 99 THR 99 78 78 THR THR A . A 1 100 LYS 100 79 79 LYS LYS A . A 1 101 ASP 101 80 80 ASP ASP A . A 1 102 THR 102 81 81 THR THR A . A 1 103 VAL 103 82 82 VAL VAL A . A 1 104 TRP 104 83 83 TRP TRP A . A 1 105 TRP 105 84 84 TRP TRP A . A 1 106 ASN 106 85 85 ASN ASN A . A 1 107 SER 107 86 86 SER SER A . A 1 108 GLU 108 87 87 GLU GLU A . A 1 109 ALA 109 88 88 ALA ALA A . A 1 110 ALA 110 90 90 ALA ALA A . A 1 111 LYS 111 91 91 LYS LYS A . A 1 112 ASN 112 92 92 ASN ASN A . A 1 113 ASP 113 93 93 ASP ASP A . A 1 114 ASN 114 94 94 ASN ASN A . A 1 115 LYS 115 95 95 LYS LYS A . A 1 116 PRO 116 96 96 PRO PRO A . A 1 117 MET 117 97 97 MET MET A . A 1 118 THR 118 98 98 THR THR A . A 1 119 GLN 119 99 99 GLN GLN A . A 1 120 GLU 120 100 100 GLU GLU A . A 1 121 THR 121 101 101 THR THR A . A 1 122 TRP 122 102 102 TRP TRP A . A 1 123 LYS 123 103 103 LYS LYS A . A 1 124 SER 124 104 104 SER SER A . A 1 125 LEU 125 105 105 LEU LEU A . A 1 126 ARG 126 106 106 ARG ARG A . A 1 127 GLU 127 107 107 GLU GLU A . A 1 128 LEU 128 108 108 LEU LEU A . A 1 129 VAL 129 109 109 VAL VAL A . A 1 130 ALA 130 110 110 ALA ALA A . A 1 131 LYS 131 111 111 LYS ALA A . A 1 132 GLN 132 112 112 GLN GLN A . A 1 133 LEU 133 113 113 LEU LEU A . A 1 134 SER 134 114 114 SER SER A . A 1 135 GLY 135 115 115 GLY GLY A . A 1 136 LYS 136 116 116 LYS LYS A . A 1 137 ARG 137 117 117 ARG ARG A . A 1 138 LEU 138 118 118 LEU LEU A . A 1 139 PHE 139 119 119 PHE PHE A . A 1 140 VAL 140 120 120 VAL VAL A . A 1 141 VAL 141 121 121 VAL VAL A . A 1 142 GLU 142 122 122 GLU GLU A . A 1 143 GLY 143 123 123 GLY GLY A . A 1 144 TYR 144 124 124 TYR TYR A . A 1 145 CYS 145 125 125 CYS CYS A . A 1 146 GLY 146 126 126 GLY GLY A . A 1 147 ALA 147 127 127 ALA ALA A . A 1 148 SER 148 128 128 SER SER A . A 1 149 GLU 149 129 129 GLU GLU A . A 1 150 LYS 150 130 130 LYS LYS A . A 1 151 HIS 151 131 131 HIS HIS A . A 1 152 ARG 152 132 132 ARG ARG A . A 1 153 ILE 153 133 133 ILE ILE A . A 1 154 GLY 154 134 134 GLY GLY A . A 1 155 VAL 155 135 135 VAL VAL A . A 1 156 ARG 156 136 136 ARG ARG A . A 1 157 MET 157 137 137 MET MET A . A 1 158 VAL 158 138 138 VAL VAL A . A 1 159 THR 159 139 139 THR THR A . A 1 160 GLU 160 140 140 GLU GLU A . A 1 161 VAL 161 141 141 VAL VAL A . A 1 162 ALA 162 142 142 ALA ALA A . A 1 163 TRP 163 143 143 TRP TRP A . A 1 164 GLN 164 144 144 GLN GLN A . A 1 165 ALA 165 145 145 ALA ALA A . A 1 166 HIS 166 146 146 HIS HIS A . A 1 167 PHE 167 147 147 PHE PHE A . A 1 168 VAL 168 148 148 VAL VAL A . A 1 169 LYS 169 149 149 LYS LYS A . A 1 170 ASN 170 150 150 ASN ASN A . A 1 171 MET 171 151 151 MET MET A . A 1 172 PHE 172 152 152 PHE PHE A . A 1 173 ILE 173 153 153 ILE ILE A . A 1 174 ARG 174 154 154 ARG ARG A . A 1 175 PRO 175 155 155 PRO PRO A . A 1 176 THR 176 156 156 THR THR A . A 1 177 ASP 177 157 157 ASP ASP A . A 1 178 GLU 178 158 158 GLU ALA A . A 1 179 GLU 179 159 159 GLU GLU A . A 1 180 LEU 180 160 160 LEU LEU A . A 1 181 LYS 181 161 161 LYS ALA A . A 1 182 ASN 182 162 162 ASN ALA A . A 1 183 PHE 183 163 163 PHE PHE A . A 1 184 LYS 184 164 164 LYS ALA A . A 1 185 ALA 185 165 165 ALA ALA A . A 1 186 ASP 186 166 166 ASP ASP A . A 1 187 PHE 187 167 167 PHE PHE A . A 1 188 THR 188 168 168 THR THR A . A 1 189 VAL 189 169 169 VAL VAL A . A 1 190 LEU 190 170 170 LEU LEU A . A 1 191 ASN 191 171 171 ASN ASN A . A 1 192 GLY 192 172 172 GLY GLY A . A 1 193 ALA 193 173 173 ALA ALA A . A 1 194 LYS 194 174 174 LYS LYS A . A 1 195 CYS 195 175 175 CYS CYS A . A 1 196 THR 196 176 176 THR THR A . A 1 197 ASN 197 177 177 ASN ASN A . A 1 198 PRO 198 178 178 PRO PRO A . A 1 199 ASN 199 179 179 ASN ASN A . A 1 200 TRP 200 180 180 TRP TRP A . A 1 201 LYS 201 181 181 LYS LYS A . A 1 202 GLU 202 182 182 GLU GLU A . A 1 203 GLN 203 183 183 GLN GLN A . A 1 204 GLY 204 184 184 GLY GLY A . A 1 205 LEU 205 185 185 LEU LEU A . A 1 206 ASN 206 186 186 ASN ASN A . A 1 207 SER 207 187 187 SER SER A . A 1 208 GLU 208 188 188 GLU GLU A . A 1 209 ASN 209 189 189 ASN ASN A . A 1 210 PHE 210 190 190 PHE PHE A . A 1 211 VAL 211 191 191 VAL VAL A . A 1 212 ALA 212 192 192 ALA ALA A . A 1 213 PHE 213 193 193 PHE PHE A . A 1 214 ASN 214 194 194 ASN ASN A . A 1 215 ILE 215 195 195 ILE ILE A . A 1 216 THR 216 196 196 THR THR A . A 1 217 GLU 217 197 197 GLU GLU A . A 1 218 GLY 218 198 198 GLY GLY A . A 1 219 ILE 219 199 199 ILE ILE A . A 1 220 GLN 220 200 200 GLN GLN A . A 1 221 LEU 221 201 201 LEU LEU A . A 1 222 ILE 222 202 202 ILE ILE A . A 1 223 GLY 223 203 203 GLY GLY A . A 1 224 GLY 224 204 204 GLY GLY A . A 1 225 THR 225 205 205 THR THR A . A 1 226 TRP 226 206 206 TRP TRP A . A 1 227 TYR 227 207 207 TYR TYR A . A 1 228 GLY 228 208 208 GLY GLY A . A 1 229 GLY 229 209 209 GLY GLY A . A 1 230 GLU 230 210 210 GLU GLU A . A 1 231 MET 231 211 211 MET MET A . A 1 232 LYS 232 212 212 LYS LYS A . A 1 233 LYS 233 213 213 LYS LYS A . A 1 234 GLY 234 214 214 GLY GLY A . A 1 235 MET 235 215 215 MET MET A . A 1 236 PHE 236 216 216 PHE PHE A . A 1 237 SER 237 217 217 SER SER A . A 1 238 MET 238 218 218 MET MET A . A 1 239 MET 239 219 219 MET MET A . A 1 240 ASN 240 220 220 ASN ASN A . A 1 241 TYR 241 221 221 TYR TYR A . A 1 242 PHE 242 222 222 PHE PHE A . A 1 243 LEU 243 223 223 LEU LEU A . A 1 244 PRO 244 224 224 PRO PRO A . A 1 245 LEU 245 225 225 LEU LEU A . A 1 246 LYS 246 226 226 LYS LYS A . A 1 247 GLY 247 227 227 GLY GLY A . A 1 248 VAL 248 228 228 VAL VAL A . A 1 249 ALA 249 229 229 ALA ALA A . A 1 250 SER 250 230 230 SER SER A . A 1 251 MET 251 231 231 MET MET A . A 1 252 HIS 252 232 232 HIS HIS A . A 1 253 CYS 253 233 233 CYS CYS A . A 1 254 SER 254 234 234 SER SER A . A 1 255 ALA 255 235 235 ALA ALA A . A 1 256 ASN 256 236 236 ASN ASN A . A 1 257 VAL 257 237 237 VAL VAL A . A 1 258 GLY 258 238 238 GLY GLY A . A 1 259 LYS 259 239 239 LYS LYS A . A 1 260 ASP 260 240 240 ASP ASP A . A 1 261 GLY 261 241 241 GLY GLY A . A 1 262 ASP 262 242 242 ASP ASP A . A 1 263 VAL 263 243 243 VAL VAL A . A 1 264 ALA 264 244 244 ALA ALA A . A 1 265 ILE 265 245 245 ILE ILE A . A 1 266 PHE 266 246 246 PHE PHE A . A 1 267 PHE 267 247 247 PHE PHE A . A 1 268 GLY 268 248 248 GLY GLY A . A 1 269 LEU 269 249 249 LEU LEU A . A 1 270 SER 270 250 250 SER SER A . A 1 271 GLY 271 251 251 GLY GLY A . A 1 272 THR 272 252 252 THR THR A . A 1 273 GLY 273 253 253 GLY GLY A . A 1 274 LYS 274 254 254 LYS LYS A . A 1 275 THR 275 255 255 THR THR A . A 1 276 THR 276 256 256 THR THR A . A 1 277 LEU 277 257 257 LEU LEU A . A 1 278 SER 278 258 258 SER SER A . A 1 279 THR 279 259 259 THR THR A . A 1 280 ASP 280 260 260 ASP ASP A . A 1 281 PRO 281 261 261 PRO PRO A . A 1 282 LYS 282 262 262 LYS LYS A . A 1 283 ARG 283 263 263 ARG ARG A . A 1 284 GLN 284 264 264 GLN GLN A . A 1 285 LEU 285 265 265 LEU LEU A . A 1 286 ILE 286 266 266 ILE ILE A . A 1 287 GLY 287 267 267 GLY GLY A . A 1 288 ASP 288 268 268 ASP ASP A . A 1 289 ASP 289 269 269 ASP ASP A . A 1 290 GLU 290 270 270 GLU GLU A . A 1 291 HIS 291 271 271 HIS HIS A . A 1 292 GLY 292 272 272 GLY GLY A . A 1 293 TRP 293 273 273 TRP TRP A . A 1 294 ASP 294 274 274 ASP ASP A . A 1 295 GLU 295 275 275 GLU GLU A . A 1 296 SER 296 276 276 SER SER A . A 1 297 GLY 297 277 277 GLY GLY A . A 1 298 VAL 298 278 278 VAL VAL A . A 1 299 PHE 299 279 279 PHE PHE A . A 1 300 ASN 300 280 280 ASN ASN A . A 1 301 PHE 301 281 281 PHE PHE A . A 1 302 GLU 302 282 282 GLU GLU A . A 1 303 GLY 303 283 283 GLY GLY A . A 1 304 GLY 304 284 284 GLY GLY A . A 1 305 CYS 305 285 285 CYS CYS A . A 1 306 TYR 306 286 286 TYR TYR A . A 1 307 ALA 307 287 287 ALA ALA A . A 1 308 LYS 308 288 288 LYS LYS A . A 1 309 THR 309 289 289 THR THR A . A 1 310 ILE 310 290 290 ILE ILE A . A 1 311 ASN 311 291 291 ASN ASN A . A 1 312 LEU 312 292 292 LEU LEU A . A 1 313 SER 313 293 293 SER SER A . A 1 314 GLN 314 294 294 GLN GLN A . A 1 315 GLU 315 295 295 GLU ALA A . A 1 316 ASN 316 296 296 ASN ASN A . A 1 317 GLU 317 297 297 GLU GLU A . A 1 318 PRO 318 298 298 PRO PRO A . A 1 319 ASP 319 299 299 ASP ASP A . A 1 320 ILE 320 300 300 ILE ILE A . A 1 321 TYR 321 301 301 TYR TYR A . A 1 322 GLY 322 302 302 GLY GLY A . A 1 323 ALA 323 303 303 ALA ALA A . A 1 324 ILE 324 304 304 ILE ILE A . A 1 325 ARG 325 305 305 ARG ARG A . A 1 326 ARG 326 306 306 ARG ARG A . A 1 327 ASP 327 307 307 ASP ASP A . A 1 328 ALA 328 308 308 ALA ALA A . A 1 329 LEU 329 309 309 LEU LEU A . A 1 330 LEU 330 310 310 LEU LEU A . A 1 331 GLU 331 311 311 GLU GLU A . A 1 332 ASN 332 312 312 ASN ASN A . A 1 333 VAL 333 313 313 VAL VAL A . A 1 334 VAL 334 314 314 VAL VAL A . A 1 335 VAL 335 315 315 VAL VAL A . A 1 336 ARG 336 316 316 ARG ARG A . A 1 337 ALA 337 317 317 ALA ALA A . A 1 338 ASP 338 318 318 ASP ASP A . A 1 339 GLY 339 319 319 GLY GLY A . A 1 340 SER 340 320 320 SER SER A . A 1 341 VAL 341 321 321 VAL VAL A . A 1 342 ASP 342 322 322 ASP ASP A . A 1 343 PHE 343 323 323 PHE PHE A . A 1 344 ASP 344 324 324 ASP ASP A . A 1 345 ASP 345 325 325 ASP ASP A . A 1 346 GLY 346 326 326 GLY GLY A . A 1 347 SER 347 327 327 SER SER A . A 1 348 LYS 348 328 328 LYS LYS A . A 1 349 THR 349 329 329 THR THR A . A 1 350 GLU 350 330 330 GLU GLU A . A 1 351 ASN 351 331 331 ASN ASN A . A 1 352 THR 352 332 332 THR THR A . A 1 353 ARG 353 333 333 ARG ARG A . A 1 354 VAL 354 334 334 VAL VAL A . A 1 355 SER 355 335 335 SER SER A . A 1 356 TYR 356 336 336 TYR TYR A . A 1 357 PRO 357 337 337 PRO PRO A . A 1 358 ILE 358 338 338 ILE ILE A . A 1 359 TYR 359 339 339 TYR TYR A . A 1 360 HIS 360 340 340 HIS HIS A . A 1 361 ILE 361 341 341 ILE ILE A . A 1 362 ASP 362 342 342 ASP ASP A . A 1 363 ASN 363 343 343 ASN ASN A . A 1 364 ILE 364 344 344 ILE ILE A . A 1 365 VAL 365 345 345 VAL VAL A . A 1 366 ARG 366 346 346 ARG ARG A . A 1 367 PRO 367 347 347 PRO PRO A . A 1 368 VAL 368 348 348 VAL VAL A . A 1 369 SER 369 349 349 SER SER A . A 1 370 LYS 370 350 350 LYS LYS A . A 1 371 ALA 371 351 351 ALA ALA A . A 1 372 GLY 372 352 352 GLY GLY A . A 1 373 HIS 373 353 353 HIS HIS A . A 1 374 ALA 374 354 354 ALA ALA A . A 1 375 THR 375 355 355 THR THR A . A 1 376 LYS 376 356 356 LYS LYS A . A 1 377 VAL 377 357 357 VAL VAL A . A 1 378 ILE 378 358 358 ILE ILE A . A 1 379 PHE 379 359 359 PHE PHE A . A 1 380 LEU 380 360 360 LEU LEU A . A 1 381 THR 381 361 361 THR THR A . A 1 382 ALA 382 362 362 ALA ALA A . A 1 383 ASP 383 363 363 ASP ASP A . A 1 384 ALA 384 364 364 ALA ALA A . A 1 385 PHE 385 365 365 PHE PHE A . A 1 386 GLY 386 366 366 GLY GLY A . A 1 387 VAL 387 367 367 VAL VAL A . A 1 388 LEU 388 368 368 LEU LEU A . A 1 389 PRO 389 369 369 PRO PRO A . A 1 390 PRO 390 370 370 PRO PRO A . A 1 391 VAL 391 371 371 VAL VAL A . A 1 392 SER 392 372 372 SER SER A . A 1 393 LYS 393 373 373 LYS LYS A . A 1 394 LEU 394 374 374 LEU LEU A . A 1 395 THR 395 375 375 THR THR A . A 1 396 PRO 396 376 376 PRO PRO A . A 1 397 GLU 397 377 377 GLU GLU A . A 1 398 GLN 398 378 378 GLN GLN A . A 1 399 THR 399 379 379 THR THR A . A 1 400 GLU 400 380 380 GLU GLU A . A 1 401 TYR 401 381 381 TYR TYR A . A 1 402 TYR 402 382 382 TYR TYR A . A 1 403 PHE 403 383 383 PHE PHE A . A 1 404 LEU 404 384 384 LEU LEU A . A 1 405 SER 405 385 385 SER SER A . A 1 406 GLY 406 386 386 GLY GLY A . A 1 407 PHE 407 387 387 PHE PHE A . A 1 408 THR 408 388 388 THR THR A . A 1 409 ALA 409 389 389 ALA ALA A . A 1 410 LYS 410 390 390 LYS LYS A . A 1 411 LEU 411 391 391 LEU LEU A . A 1 412 ALA 412 392 ? ? ? A . A 1 413 GLY 413 393 ? ? ? A . A 1 414 THR 414 394 ? ? ? A . A 1 415 GLU 415 395 ? ? ? A . A 1 416 ARG 416 396 ? ? ? A . A 1 417 GLY 417 397 ? ? ? A . A 1 418 VAL 418 398 ? ? ? A . A 1 419 THR 419 399 ? ? ? A . A 1 420 GLU 420 400 400 GLU GLU A . A 1 421 PRO 421 401 401 PRO PRO A . A 1 422 THR 422 402 402 THR THR A . A 1 423 PRO 423 403 403 PRO PRO A . A 1 424 THR 424 404 404 THR THR A . A 1 425 PHE 425 405 405 PHE PHE A . A 1 426 SER 426 406 406 SER SER A . A 1 427 ALA 427 407 407 ALA ALA A . A 1 428 CYS 428 408 408 CYS CYS A . A 1 429 PHE 429 409 409 PHE PHE A . A 1 430 GLY 430 410 410 GLY GLY A . A 1 431 ALA 431 411 411 ALA ALA A . A 1 432 ALA 432 412 412 ALA ALA A . A 1 433 PHE 433 413 413 PHE PHE A . A 1 434 LEU 434 414 414 LEU LEU A . A 1 435 SER 435 415 415 SER SER A . A 1 436 LEU 436 416 416 LEU LEU A . A 1 437 HIS 437 417 417 HIS HIS A . A 1 438 PRO 438 418 418 PRO PRO A . A 1 439 ILE 439 419 419 ILE ILE A . A 1 440 GLN 440 420 420 GLN GLN A . A 1 441 TYR 441 421 421 TYR TYR A . A 1 442 ALA 442 422 422 ALA ALA A . A 1 443 ASP 443 423 423 ASP ASP A . A 1 444 VAL 444 424 424 VAL VAL A . A 1 445 LEU 445 425 425 LEU LEU A . A 1 446 VAL 446 426 426 VAL VAL A . A 1 447 GLU 447 427 427 GLU GLU A . A 1 448 ARG 448 428 428 ARG ARG A . A 1 449 MET 449 429 429 MET MET A . A 1 450 LYS 450 430 430 LYS LYS A . A 1 451 ALA 451 431 431 ALA ALA A . A 1 452 SER 452 432 432 SER SER A . A 1 453 GLY 453 433 433 GLY GLY A . A 1 454 ALA 454 434 434 ALA ALA A . A 1 455 GLU 455 435 435 GLU GLU A . A 1 456 ALA 456 436 436 ALA ALA A . A 1 457 TYR 457 437 437 TYR TYR A . A 1 458 LEU 458 438 438 LEU LEU A . A 1 459 VAL 459 439 439 VAL VAL A . A 1 460 ASN 460 440 440 ASN ASN A . A 1 461 THR 461 441 441 THR THR A . A 1 462 GLY 462 442 442 GLY GLY A . A 1 463 TRP 463 443 443 TRP TRP A . A 1 464 ASN 464 444 444 ASN ASN A . A 1 465 GLY 465 445 445 GLY GLY A . A 1 466 THR 466 446 446 THR THR A . A 1 467 GLY 467 447 447 GLY GLY A . A 1 468 LYS 468 448 448 LYS LYS A . A 1 469 ARG 469 449 449 ARG ARG A . A 1 470 ILE 470 450 450 ILE ILE A . A 1 471 SER 471 451 451 SER SER A . A 1 472 ILE 472 452 452 ILE ILE A . A 1 473 LYS 473 453 453 LYS LYS A . A 1 474 ASP 474 454 454 ASP ASP A . A 1 475 THR 475 455 455 THR THR A . A 1 476 ARG 476 456 456 ARG ARG A . A 1 477 GLY 477 457 457 GLY GLY A . A 1 478 ILE 478 458 458 ILE ILE A . A 1 479 ILE 479 459 459 ILE ILE A . A 1 480 ASP 480 460 460 ASP ASP A . A 1 481 ALA 481 461 461 ALA ALA A . A 1 482 ILE 482 462 462 ILE ILE A . A 1 483 LEU 483 463 463 LEU LEU A . A 1 484 ASP 484 464 464 ASP ASP A . A 1 485 GLY 485 465 465 GLY GLY A . A 1 486 SER 486 466 466 SER SER A . A 1 487 ILE 487 467 467 ILE ILE A . A 1 488 GLU 488 468 468 GLU GLU A . A 1 489 LYS 489 469 469 LYS LYS A . A 1 490 ALA 490 470 470 ALA ALA A . A 1 491 GLU 491 471 471 GLU GLU A . A 1 492 MET 492 472 472 MET MET A . A 1 493 GLY 493 473 473 GLY GLY A . A 1 494 GLU 494 474 474 GLU GLU A . A 1 495 LEU 495 475 475 LEU LEU A . A 1 496 PRO 496 476 476 PRO PRO A . A 1 497 ILE 497 477 477 ILE ILE A . A 1 498 PHE 498 478 478 PHE PHE A . A 1 499 ASN 499 479 479 ASN ASN A . A 1 500 LEU 500 480 480 LEU LEU A . A 1 501 ALA 501 481 481 ALA ALA A . A 1 502 ILE 502 482 482 ILE ILE A . A 1 503 PRO 503 483 483 PRO PRO A . A 1 504 LYS 504 484 484 LYS LYS A . A 1 505 ALA 505 485 485 ALA ALA A . A 1 506 LEU 506 486 486 LEU LEU A . A 1 507 PRO 507 487 487 PRO PRO A . A 1 508 GLY 508 488 488 GLY GLY A . A 1 509 VAL 509 489 489 VAL VAL A . A 1 510 ASP 510 490 490 ASP ASP A . A 1 511 PRO 511 491 491 PRO PRO A . A 1 512 ALA 512 492 492 ALA ALA A . A 1 513 ILE 513 493 493 ILE ILE A . A 1 514 LEU 514 494 494 LEU LEU A . A 1 515 ASP 515 495 495 ASP ASP A . A 1 516 PRO 516 496 496 PRO PRO A . A 1 517 ARG 517 497 497 ARG ARG A . A 1 518 ASP 518 498 498 ASP ASP A . A 1 519 THR 519 499 499 THR THR A . A 1 520 TYR 520 500 500 TYR TYR A . A 1 521 ALA 521 501 501 ALA ALA A . A 1 522 ASP 522 502 502 ASP ASP A . A 1 523 LYS 523 503 503 LYS LYS A . A 1 524 ALA 524 504 504 ALA ALA A . A 1 525 GLN 525 505 505 GLN GLN A . A 1 526 TRP 526 506 506 TRP TRP A . A 1 527 GLN 527 507 507 GLN GLN A . A 1 528 VAL 528 508 508 VAL VAL A . A 1 529 LYS 529 509 509 LYS LYS A . A 1 530 ALA 530 510 510 ALA ALA A . A 1 531 GLU 531 511 511 GLU GLU A . A 1 532 ASP 532 512 512 ASP ASP A . A 1 533 LEU 533 513 513 LEU LEU A . A 1 534 ALA 534 514 514 ALA ALA A . A 1 535 ASN 535 515 515 ASN ASN A . A 1 536 ARG 536 516 516 ARG ARG A . A 1 537 PHE 537 517 517 PHE PHE A . A 1 538 VAL 538 518 518 VAL VAL A . A 1 539 LYS 539 519 519 LYS LYS A . A 1 540 ASN 540 520 520 ASN ASN A . A 1 541 PHE 541 521 521 PHE PHE A . A 1 542 VAL 542 522 522 VAL VAL A . A 1 543 LYS 543 523 523 LYS LYS A . A 1 544 TYR 544 524 524 TYR TYR A . A 1 545 THR 545 525 525 THR THR A . A 1 546 ALA 546 526 526 ALA ALA A . A 1 547 ASN 547 527 527 ASN ASN A . A 1 548 PRO 548 528 528 PRO PRO A . A 1 549 GLU 549 529 529 GLU GLU A . A 1 550 ALA 550 530 530 ALA ALA A . A 1 551 ALA 551 531 531 ALA ALA A . A 1 552 LYS 552 532 532 LYS LYS A . A 1 553 LEU 553 533 533 LEU LEU A . A 1 554 VAL 554 534 534 VAL VAL A . A 1 555 GLY 555 535 535 GLY GLY A . A 1 556 ALA 556 536 536 ALA ALA A . A 1 557 GLY 557 537 537 GLY GLY A . A 1 558 PRO 558 538 538 PRO PRO A . A 1 559 LYS 559 539 539 LYS LYS A . A 1 560 ALA 560 540 ? ? ? A . # loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.pdb_ins_code B 2 SO4 1 4121 4121 SO4 SO4 ? . C 2 SO4 1 4122 4122 SO4 SO4 ? . D 3 NA 1 1000 1000 NA NA ? . E 4 HOH 1 600 600 HOH WAT ? . E 4 HOH 2 601 601 HOH WAT ? . E 4 HOH 3 602 602 HOH WAT ? . E 4 HOH 4 603 603 HOH WAT ? . E 4 HOH 5 604 604 HOH WAT ? . E 4 HOH 6 605 605 HOH WAT ? . E 4 HOH 7 606 606 HOH WAT ? . E 4 HOH 8 607 607 HOH WAT ? . E 4 HOH 9 608 608 HOH WAT ? . E 4 HOH 10 609 609 HOH WAT ? . E 4 HOH 11 610 610 HOH WAT ? . E 4 HOH 12 611 611 HOH WAT ? . E 4 HOH 13 612 612 HOH WAT ? . E 4 HOH 14 613 613 HOH WAT ? . E 4 HOH 15 614 614 HOH WAT ? . E 4 HOH 16 615 615 HOH WAT ? . E 4 HOH 17 616 616 HOH WAT ? . E 4 HOH 18 617 617 HOH WAT ? . E 4 HOH 19 618 618 HOH WAT ? . E 4 HOH 20 619 619 HOH WAT ? . E 4 HOH 21 620 620 HOH WAT ? . E 4 HOH 22 622 622 HOH WAT ? . E 4 HOH 23 623 623 HOH WAT ? . E 4 HOH 24 624 624 HOH WAT ? . E 4 HOH 25 625 625 HOH WAT ? . E 4 HOH 26 626 626 HOH WAT ? . E 4 HOH 27 627 627 HOH WAT ? . E 4 HOH 28 628 628 HOH WAT ? . E 4 HOH 29 629 629 HOH WAT ? . E 4 HOH 30 630 630 HOH WAT ? . E 4 HOH 31 632 632 HOH WAT ? . E 4 HOH 32 633 633 HOH WAT ? . E 4 HOH 33 634 634 HOH WAT ? . E 4 HOH 34 635 635 HOH WAT ? . E 4 HOH 35 636 636 HOH WAT ? . E 4 HOH 36 637 637 HOH WAT ? . E 4 HOH 37 638 638 HOH WAT ? . E 4 HOH 38 639 639 HOH WAT ? . E 4 HOH 39 640 640 HOH WAT ? . E 4 HOH 40 641 641 HOH WAT ? . E 4 HOH 41 642 642 HOH WAT ? . E 4 HOH 42 643 643 HOH WAT ? . E 4 HOH 43 644 644 HOH WAT ? . E 4 HOH 44 645 645 HOH WAT ? . E 4 HOH 45 646 646 HOH WAT ? . E 4 HOH 46 647 647 HOH WAT ? . E 4 HOH 47 648 648 HOH WAT ? . E 4 HOH 48 649 649 HOH WAT ? . E 4 HOH 49 650 650 HOH WAT ? . E 4 HOH 50 651 651 HOH WAT ? . E 4 HOH 51 652 652 HOH WAT ? . E 4 HOH 52 654 654 HOH WAT ? . E 4 HOH 53 655 655 HOH WAT ? . E 4 HOH 54 657 657 HOH WAT ? . E 4 HOH 55 658 658 HOH WAT ? . E 4 HOH 56 659 659 HOH WAT ? . E 4 HOH 57 660 660 HOH WAT ? . E 4 HOH 58 661 661 HOH WAT ? . E 4 HOH 59 663 663 HOH WAT ? . E 4 HOH 60 664 664 HOH WAT ? . E 4 HOH 61 666 666 HOH WAT ? . E 4 HOH 62 667 667 HOH WAT ? . E 4 HOH 63 668 668 HOH WAT ? . E 4 HOH 64 669 669 HOH WAT ? . E 4 HOH 65 670 670 HOH WAT ? . E 4 HOH 66 671 671 HOH WAT ? . E 4 HOH 67 672 672 HOH WAT ? . E 4 HOH 68 673 673 HOH WAT ? . E 4 HOH 69 674 674 HOH WAT ? . E 4 HOH 70 675 675 HOH WAT ? . E 4 HOH 71 677 677 HOH WAT ? . E 4 HOH 72 680 680 HOH WAT ? . E 4 HOH 73 681 681 HOH WAT ? . E 4 HOH 74 682 682 HOH WAT ? . E 4 HOH 75 683 683 HOH WAT ? . E 4 HOH 76 684 684 HOH WAT ? . E 4 HOH 77 687 687 HOH WAT ? . E 4 HOH 78 688 688 HOH WAT ? . E 4 HOH 79 689 689 HOH WAT ? . E 4 HOH 80 690 690 HOH WAT ? . E 4 HOH 81 691 691 HOH WAT ? . E 4 HOH 82 692 692 HOH WAT ? . E 4 HOH 83 693 693 HOH WAT ? . E 4 HOH 84 694 694 HOH WAT ? . E 4 HOH 85 695 695 HOH WAT ? . E 4 HOH 86 696 696 HOH WAT ? . E 4 HOH 87 697 697 HOH WAT ? . E 4 HOH 88 698 698 HOH WAT ? . E 4 HOH 89 699 699 HOH WAT ? . E 4 HOH 90 701 701 HOH WAT ? . E 4 HOH 91 702 702 HOH WAT ? . E 4 HOH 92 703 703 HOH WAT ? . E 4 HOH 93 704 704 HOH WAT ? . E 4 HOH 94 707 707 HOH WAT ? . E 4 HOH 95 709 709 HOH WAT ? . E 4 HOH 96 711 711 HOH WAT ? . E 4 HOH 97 712 712 HOH WAT ? . E 4 HOH 98 713 713 HOH WAT ? . E 4 HOH 99 714 714 HOH WAT ? . E 4 HOH 100 717 717 HOH WAT ? . E 4 HOH 101 719 719 HOH WAT ? . E 4 HOH 102 720 720 HOH WAT ? . E 4 HOH 103 721 721 HOH WAT ? . E 4 HOH 104 722 722 HOH WAT ? . E 4 HOH 105 724 724 HOH WAT ? . E 4 HOH 106 726 726 HOH WAT ? . E 4 HOH 107 727 727 HOH WAT ? . E 4 HOH 108 729 729 HOH WAT ? . E 4 HOH 109 733 733 HOH WAT ? . E 4 HOH 110 734 734 HOH WAT ? . E 4 HOH 111 737 737 HOH WAT ? . E 4 HOH 112 738 738 HOH WAT ? . E 4 HOH 113 739 739 HOH WAT ? . E 4 HOH 114 743 743 HOH WAT ? . E 4 HOH 115 745 745 HOH WAT ? . E 4 HOH 116 748 748 HOH WAT ? . E 4 HOH 117 754 754 HOH WAT ? . E 4 HOH 118 756 756 HOH WAT ? . E 4 HOH 119 761 761 HOH WAT ? . E 4 HOH 120 762 762 HOH WAT ? . E 4 HOH 121 768 768 HOH WAT ? . E 4 HOH 122 770 770 HOH WAT ? . E 4 HOH 123 775 775 HOH WAT ? . E 4 HOH 124 777 777 HOH WAT ? . E 4 HOH 125 784 784 HOH WAT ? . E 4 HOH 126 786 786 HOH WAT ? . E 4 HOH 127 787 787 HOH WAT ? . E 4 HOH 128 810 810 HOH WAT ? . E 4 HOH 129 812 812 HOH WAT ? . E 4 HOH 130 832 832 HOH WAT ? . E 4 HOH 131 834 834 HOH WAT ? . E 4 HOH 132 836 836 HOH WAT ? . E 4 HOH 133 841 841 HOH WAT ? . E 4 HOH 134 843 843 HOH WAT ? . E 4 HOH 135 844 844 HOH WAT ? . E 4 HOH 136 845 845 HOH WAT ? . E 4 HOH 137 846 846 HOH WAT ? . E 4 HOH 138 847 847 HOH WAT ? . E 4 HOH 139 850 850 HOH WAT ? . E 4 HOH 140 852 852 HOH WAT ? . E 4 HOH 141 854 854 HOH WAT ? . E 4 HOH 142 855 855 HOH WAT ? . E 4 HOH 143 856 856 HOH WAT ? . E 4 HOH 144 883 883 HOH WAT ? . E 4 HOH 145 890 890 HOH WAT ? . E 4 HOH 146 891 891 HOH WAT ? . E 4 HOH 147 906 906 HOH WAT ? . E 4 HOH 148 900 900 HOH WAT ? . E 4 HOH 149 901 901 HOH WAT ? . E 4 HOH 150 902 902 HOH WAT ? . E 4 HOH 151 903 903 HOH WAT ? . E 4 HOH 152 904 904 HOH WAT ? . E 4 HOH 153 905 905 HOH WAT ? . E 4 HOH 154 908 908 HOH WAT ? . E 4 HOH 155 909 909 HOH WAT ? . E 4 HOH 156 910 910 HOH WAT ? . E 4 HOH 157 911 911 HOH WAT ? . # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 4056 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 11 _refine_hist.number_atoms_solvent 157 _refine_hist.number_atoms_total 4224 _refine_hist.d_res_high 1.85 _refine_hist.d_res_low 26.36 # _struct.entry_id 1YGG _struct.title ;Crystal structure of phosphoenolpyruvate carboxykinase from Actinobacillus succinogenes ; _struct.pdbx_descriptor 'phosphoenolpyruvate carboxykinase (E.C.4.1.1.49)' _struct.pdbx_model_details ? # loop_ _struct_asym.id _struct_asym.pdbx_blank_PDB_chainid_flag _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N N 1 ? B N N 2 ? C N N 2 ? D N N 3 ? E N N 4 ? # loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry _struct_biol_gen.details _struct_biol_gen.pdbx_full_symmetry_operation 1 A 1_555 ? x,y,z 1 B 1_555 ? x,y,z 1 C 1_555 ? x,y,z 1 D 1_555 ? x,y,z 1 E 1_555 ? x,y,z # loop_ _struct_conf.conf_type_id _struct_conf.id _struct_conf.pdbx_PDB_helix_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_seq_id _struct_conf.pdbx_beg_PDB_ins_code _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_label_seq_id _struct_conf.pdbx_end_PDB_ins_code _struct_conf.beg_auth_comp_id _struct_conf.beg_auth_asym_id _struct_conf.beg_auth_seq_id _struct_conf.end_auth_comp_id _struct_conf.end_auth_asym_id _struct_conf.end_auth_seq_id _struct_conf.pdbx_PDB_helix_class _struct_conf.details _struct_conf.pdbx_PDB_helix_length HELX_P HELX_P1 1 LEU A 26 ? GLY A 37 ? LEU A 5 GLY A 16 1 ? 12 HELX_P HELX_P2 2 SER A 49 ? THR A 58 ? SER A 28 THR A 37 1 ? 10 HELX_P HELX_P3 3 SER A 87 ? LYS A 89 ? SER A 66 LYS A 68 5 ? 3 HELX_P HELX_P4 4 THR A 118 ? ALA A 130 ? THR A 98 ALA A 110 1 ? 13 HELX_P HELX_P5 5 VAL A 161 ? PHE A 172 ? VAL A 141 PHE A 152 1 ? 12 HELX_P HELX_P6 6 ASN A 199 ? GLY A 204 ? ASN A 179 GLY A 184 1 ? 6 HELX_P HELX_P7 7 GLY A 228 ? LYS A 246 ? GLY A 208 LYS A 226 1 ? 19 HELX_P HELX_P8 8 GLY A 273 ? SER A 278 ? GLY A 253 SER A 258 1 ? 6 HELX_P HELX_P9 9 GLU A 317 ? ALA A 323 ? GLU A 297 ALA A 303 1 ? 7 HELX_P HELX_P10 10 TYR A 359 ? ILE A 361 ? TYR A 339 ILE A 341 5 ? 3 HELX_P HELX_P11 11 THR A 395 ? GLY A 406 ? THR A 375 GLY A 386 1 ? 12 HELX_P HELX_P12 12 ALA A 427 ? LEU A 434 ? ALA A 407 LEU A 414 5 ? 8 HELX_P HELX_P13 13 HIS A 437 ? GLY A 453 ? HIS A 417 GLY A 433 1 ? 17 HELX_P HELX_P14 14 SER A 471 ? GLY A 485 ? SER A 451 GLY A 465 1 ? 15 HELX_P HELX_P15 15 SER A 486 ? ALA A 490 ? SER A 466 ALA A 470 5 ? 5 HELX_P HELX_P16 16 ASP A 510 ? LEU A 514 ? ASP A 490 LEU A 494 5 ? 5 HELX_P HELX_P17 17 ASP A 515 ? TYR A 520 ? ASP A 495 TYR A 500 5 ? 6 HELX_P HELX_P18 18 ASP A 522 ? VAL A 542 ? ASP A 502 VAL A 522 1 ? 21 HELX_P HELX_P19 19 LYS A 543 ? ASN A 547 ? LYS A 523 ASN A 527 5 ? 5 HELX_P HELX_P20 20 GLU A 549 ? GLY A 557 ? GLU A 529 GLY A 537 5 ? 9 # _struct_conf_type.id HELX_P _struct_conf_type.criteria ? _struct_conf_type.reference ? # loop_ _struct_sheet.id _struct_sheet.type _struct_sheet.number_strands _struct_sheet.details A ? 8 ? B ? 5 ? C ? 4 ? D ? 6 ? E ? 2 ? F ? 2 ? G ? 2 ? # loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense A 1 2 ? parallel A 2 3 ? anti-parallel A 3 4 ? parallel A 4 5 ? parallel A 5 6 ? anti-parallel A 6 7 ? parallel A 7 8 ? parallel B 1 2 ? anti-parallel B 2 3 ? parallel B 3 4 ? anti-parallel B 4 5 ? anti-parallel C 1 2 ? anti-parallel C 2 3 ? anti-parallel C 3 4 ? anti-parallel D 1 2 ? anti-parallel D 2 3 ? anti-parallel D 3 4 ? parallel D 4 5 ? parallel D 5 6 ? anti-parallel E 1 2 ? anti-parallel F 1 2 ? anti-parallel G 1 2 ? anti-parallel # loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.pdbx_beg_PDB_ins_code _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.pdbx_end_PDB_ins_code _struct_sheet_range.symmetry _struct_sheet_range.beg_auth_comp_id _struct_sheet_range.beg_auth_asym_id _struct_sheet_range.beg_auth_seq_id _struct_sheet_range.end_auth_comp_id _struct_sheet_range.end_auth_asym_id _struct_sheet_range.end_auth_seq_id A 1 ILE A 44 ? VAL A 45 ? ? ILE A 23 VAL A 24 A 2 LEU A 138 ? CYS A 145 ? ? LEU A 118 CYS A 125 A 3 ILE A 153 ? THR A 159 ? ? ILE A 133 THR A 139 A 4 PHE A 187 ? GLY A 192 ? ? PHE A 167 GLY A 172 A 5 ILE A 219 ? GLY A 223 ? ? ILE A 199 GLY A 203 A 6 PHE A 210 ? ASN A 214 ? ? PHE A 190 ASN A 194 A 7 LYS A 91 ? VAL A 94 ? ? LYS A 70 VAL A 73 A 8 LYS A 115 ? MET A 117 ? ? LYS A 95 MET A 97 B 1 THR A 69 ? LEU A 70 ? ? THR A 48 LEU A 49 B 2 VAL A 76 ? VAL A 78 ? ? VAL A 55 VAL A 57 B 3 LEU A 329 ? GLU A 331 ? ? LEU A 309 GLU A 311 B 4 ARG A 353 ? PRO A 357 ? ? ARG A 333 PRO A 337 B 5 GLY A 304 ? LYS A 308 ? ? GLY A 284 LYS A 288 C 1 ALA A 249 ? HIS A 252 ? ? ALA A 229 HIS A 232 C 2 GLU A 290 ? ASP A 294 ? ? GLU A 270 ASP A 274 C 3 GLY A 297 ? ASN A 300 ? ? GLY A 277 ASN A 280 C 4 LYS A 370 ? ALA A 371 ? ? LYS A 350 ALA A 351 D 1 GLN A 284 ? GLY A 287 ? ? GLN A 264 GLY A 267 D 2 SER A 254 ? VAL A 257 ? ? SER A 234 VAL A 237 D 3 VAL A 263 ? PHE A 267 ? ? VAL A 243 PHE A 247 D 4 ALA A 374 ? THR A 381 ? ? ALA A 354 THR A 361 D 5 GLU A 455 ? ASN A 460 ? ? GLU A 435 ASN A 440 D 6 VAL A 391 ? LYS A 393 ? ? VAL A 371 LYS A 373 E 1 VAL A 334 ? VAL A 335 ? ? VAL A 314 VAL A 315 E 2 VAL A 341 ? ASP A 342 ? ? VAL A 321 ASP A 322 F 1 PHE A 407 ? LYS A 410 ? ? PHE A 387 LYS A 390 F 2 THR A 422 ? PHE A 425 ? ? THR A 402 PHE A 405 G 1 MET A 492 ? LEU A 495 ? ? MET A 472 LEU A 475 G 2 LEU A 500 ? PRO A 503 ? ? LEU A 480 PRO A 483 # loop_ _pdbx_struct_sheet_hbond.sheet_id _pdbx_struct_sheet_hbond.range_id_1 _pdbx_struct_sheet_hbond.range_id_2 _pdbx_struct_sheet_hbond.range_1_label_atom_id _pdbx_struct_sheet_hbond.range_1_label_comp_id _pdbx_struct_sheet_hbond.range_1_label_asym_id _pdbx_struct_sheet_hbond.range_1_label_seq_id _pdbx_struct_sheet_hbond.range_1_PDB_ins_code _pdbx_struct_sheet_hbond.range_1_auth_atom_id _pdbx_struct_sheet_hbond.range_1_auth_comp_id _pdbx_struct_sheet_hbond.range_1_auth_asym_id _pdbx_struct_sheet_hbond.range_1_auth_seq_id _pdbx_struct_sheet_hbond.range_2_label_atom_id _pdbx_struct_sheet_hbond.range_2_label_comp_id _pdbx_struct_sheet_hbond.range_2_label_asym_id _pdbx_struct_sheet_hbond.range_2_label_seq_id _pdbx_struct_sheet_hbond.range_2_PDB_ins_code _pdbx_struct_sheet_hbond.range_2_auth_atom_id _pdbx_struct_sheet_hbond.range_2_auth_comp_id _pdbx_struct_sheet_hbond.range_2_auth_asym_id _pdbx_struct_sheet_hbond.range_2_auth_seq_id A 1 2 N VAL A 45 ? N VAL A 24 O LEU A 138 ? O LEU A 118 A 2 3 N PHE A 139 ? N PHE A 119 O THR A 159 ? O THR A 139 A 3 4 N ARG A 156 ? N ARG A 136 O VAL A 189 ? O VAL A 169 A 4 5 N LEU A 190 ? N LEU A 170 O GLN A 220 ? O GLN A 200 A 5 6 O GLY A 223 ? O GLY A 203 N PHE A 210 ? N PHE A 190 A 6 7 O PHE A 213 ? O PHE A 193 N VAL A 94 ? N VAL A 73 A 7 8 N ILE A 93 ? N ILE A 72 O LYS A 115 ? O LYS A 95 B 1 2 N THR A 69 ? N THR A 48 O ALA A 77 ? O ALA A 56 B 2 3 N VAL A 76 ? N VAL A 55 O LEU A 330 ? O LEU A 310 B 3 4 N GLU A 331 ? N GLU A 311 O ARG A 353 ? O ARG A 333 B 4 5 O VAL A 354 ? O VAL A 334 N ALA A 307 ? N ALA A 287 C 1 2 N MET A 251 ? N MET A 231 O HIS A 291 ? O HIS A 271 C 2 3 N GLY A 292 ? N GLY A 272 O PHE A 299 ? O PHE A 279 C 3 4 N VAL A 298 ? N VAL A 278 O ALA A 371 ? O ALA A 351 D 1 2 O ILE A 286 ? O ILE A 266 N ALA A 255 ? N ALA A 235 D 2 3 N ASN A 256 ? N ASN A 236 O ALA A 264 ? O ALA A 244 D 3 4 N PHE A 267 ? N PHE A 247 O LEU A 380 ? O LEU A 360 D 4 5 N PHE A 379 ? N PHE A 359 O TYR A 457 ? O TYR A 437 D 5 6 O LEU A 458 ? O LEU A 438 N SER A 392 ? N SER A 372 E 1 2 N VAL A 334 ? N VAL A 314 O ASP A 342 ? O ASP A 322 F 1 2 N LYS A 410 ? N LYS A 390 O THR A 422 ? O THR A 402 G 1 2 N GLY A 493 ? N GLY A 473 O ILE A 502 ? O ILE A 482 # loop_ _atom_type.symbol N C O S NA # loop_ _chem_comp.id _chem_comp.type _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.formula _chem_comp.formula_weight ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N1 O4' 133.104 LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N1 O2' 131.174 ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.119 LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1+' 147.197 VAL 'L-peptide linking' y VALINE ? 'C5 H11 N1 O2' 117.147 GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N1 O4' 147.130 GLY 'L-peptide linking' y GLYCINE ? 'C2 H5 N1 O2' 75.067 THR 'L-peptide linking' y THREONINE ? 'C4 H9 N1 O3' 119.120 ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N1 O2' 131.174 TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N1 O3' 181.191 PRO 'L-peptide linking' y PROLINE ? 'C5 H10 N1 O2' 116.140 SER 'L-peptide linking' y SERINE ? 'C3 H7 N1 O3' 105.093 GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.146 PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N1 O2' 165.191 ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N1 O2' 89.094 ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1+' 175.210 CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N1 O2 S1' 121.154 TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.228 MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N1 O2 S1' 149.207 HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1+' 156.164 SO4 non-polymer . 'SULFATE ION' ? 'O4 S1 2-' 96.058 NA non-polymer . 'SODIUM ION' ? 'NA1 1+' 22.990 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _struct_mon_prot_cis.pdbx_id 1 _struct_mon_prot_cis.label_comp_id ARG _struct_mon_prot_cis.label_seq_id 366 _struct_mon_prot_cis.label_asym_id A _struct_mon_prot_cis.label_alt_id . _struct_mon_prot_cis.pdbx_PDB_ins_code ? _struct_mon_prot_cis.auth_comp_id ARG _struct_mon_prot_cis.auth_seq_id 346 _struct_mon_prot_cis.auth_asym_id A _struct_mon_prot_cis.pdbx_label_comp_id_2 PRO _struct_mon_prot_cis.pdbx_label_seq_id_2 367 _struct_mon_prot_cis.pdbx_label_asym_id_2 A _struct_mon_prot_cis.pdbx_PDB_ins_code_2 ? _struct_mon_prot_cis.pdbx_auth_comp_id_2 PRO _struct_mon_prot_cis.pdbx_auth_seq_id_2 347 _struct_mon_prot_cis.pdbx_auth_asym_id_2 A _struct_mon_prot_cis.pdbx_PDB_model_num 1 _struct_mon_prot_cis.pdbx_omega_angle 0.32 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Leduc, Y.A.' 1 primary 'Prasad, L.' 2 primary 'Laivenieks, M.' 3 primary 'Zeikus, J.G.' 4 primary 'Delbaere, L.T.' 5 # loop_ _audit_conform.dict_name _audit_conform.dict_version _audit_conform.dict_location cif_mm.dic 2.0.03 http://pdb.rutgers.edu/mmcif/dictionaries/ascii/cif_mm.dic cif_pdbx.dic 0.8.07 http://pdb.rutgers.edu/mmcif/dictionaries/ascii/pdbx_exchange.dic # _audit.revision_id 1 _audit.creation_date 2005-06-28 _audit.update_record 'initial release' # _pdbx_audit.entry_id 1YGG _pdbx_audit.current_version 1 # loop_ _pdbx_entity_nonpoly.entity_id _pdbx_entity_nonpoly.name _pdbx_entity_nonpoly.comp_id 2 'SULFATE ION' SO4 3 'SODIUM ION' NA 4 water HOH # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.Cartn_x_esd _atom_site.Cartn_y_esd _atom_site.Cartn_z_esd _atom_site.occupancy_esd _atom_site.B_iso_or_equiv_esd _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . ASP A 1 25 ? 5.722 61.580 -15.671 1.00 46.49 ? ? ? ? ? 4 ASP A N 1 ATOM 2 C CA . ASP A 1 25 ? 5.260 61.767 -17.081 1.00 44.98 ? ? ? ? ? 4 ASP A CA 1 ATOM 3 C C . ASP A 1 25 ? 5.054 60.400 -17.744 1.00 43.54 ? ? ? ? ? 4 ASP A C 1 ATOM 4 O O . ASP A 1 25 ? 6.019 59.673 -18.102 1.00 40.91 ? ? ? ? ? 4 ASP A O 1 ATOM 5 C CB . ASP A 1 25 ? 6.289 62.623 -17.861 1.00 46.68 ? ? ? ? ? 4 ASP A CB 1 ATOM 6 N N . LEU A 1 26 ? 3.784 60.050 -17.904 1.00 42.92 ? ? ? ? ? 5 LEU A N 1 ATOM 7 C CA . LEU A 1 26 ? 3.401 58.789 -18.511 1.00 44.05 ? ? ? ? ? 5 LEU A CA 1 ATOM 8 C C . LEU A 1 26 ? 3.794 58.799 -19.991 1.00 43.84 ? ? ? ? ? 5 LEU A C 1 ATOM 9 O O . LEU A 1 26 ? 4.049 57.746 -20.583 1.00 43.52 ? ? ? ? ? 5 LEU A O 1 ATOM 10 C CB . LEU A 1 26 ? 1.893 58.595 -18.331 1.00 44.35 ? ? ? ? ? 5 LEU A CB 1 ATOM 11 C CG . LEU A 1 26 ? 1.321 57.175 -18.317 1.00 46.69 ? ? ? ? ? 5 LEU A CG 1 ATOM 12 C CD1 . LEU A 1 26 ? 2.044 56.332 -17.266 1.00 48.81 ? ? ? ? ? 5 LEU A CD1 1 ATOM 13 C CD2 . LEU A 1 26 ? -0.180 57.226 -18.014 1.00 49.19 ? ? ? ? ? 5 LEU A CD2 1 ATOM 14 N N . ASN A 1 27 ? 3.855 59.999 -20.573 1.00 43.99 ? ? ? ? ? 6 ASN A N 1 ATOM 15 C CA . ASN A 1 27 ? 4.240 60.168 -21.978 1.00 43.79 ? ? ? ? ? 6 ASN A CA 1 ATOM 16 C C . ASN A 1 27 ? 5.692 59.708 -22.151 1.00 41.54 ? ? ? ? ? 6 ASN A C 1 ATOM 17 O O . ASN A 1 27 ? 6.007 58.915 -23.042 1.00 40.24 ? ? ? ? ? 6 ASN A O 1 ATOM 18 C CB . ASN A 1 27 ? 4.089 61.649 -22.392 1.00 46.54 ? ? ? ? ? 6 ASN A CB 1 ATOM 19 C CG . ASN A 1 27 ? 4.453 61.906 -23.866 1.00 48.32 ? ? ? ? ? 6 ASN A CG 1 ATOM 20 O OD1 . ASN A 1 27 ? 5.582 62.289 -24.182 1.00 47.69 ? ? ? ? ? 6 ASN A OD1 1 ATOM 21 N ND2 . ASN A 1 27 ? 3.494 61.693 -24.764 1.00 46.86 ? ? ? ? ? 6 ASN A ND2 1 ATOM 22 N N . LYS A 1 28 ? 6.564 60.207 -21.281 1.00 40.14 ? ? ? ? ? 7 LYS A N 1 ATOM 23 C CA . LYS A 1 28 ? 7.980 59.859 -21.311 1.00 39.54 ? ? ? ? ? 7 LYS A CA 1 ATOM 24 C C . LYS A 1 28 ? 8.201 58.365 -21.052 1.00 38.16 ? ? ? ? ? 7 LYS A C 1 ATOM 25 O O . LYS A 1 28 ? 9.016 57.714 -21.715 1.00 38.54 ? ? ? ? ? 7 LYS A O 1 ATOM 26 C CB . LYS A 1 28 ? 8.721 60.683 -20.258 1.00 40.47 ? ? ? ? ? 7 LYS A CB 1 ATOM 27 C CG . LYS A 1 28 ? 10.221 60.482 -20.263 1.00 42.53 ? ? ? ? ? 7 LYS A CG 1 ATOM 28 C CD . LYS A 1 28 ? 10.880 61.305 -19.164 1.00 46.62 ? ? ? ? ? 7 LYS A CD 1 ATOM 29 C CE . LYS A 1 28 ? 12.371 61.030 -19.111 1.00 49.11 ? ? ? ? ? 7 LYS A CE 1 ATOM 30 N NZ . LYS A 1 28 ? 13.007 61.730 -17.962 1.00 53.26 ? ? ? ? ? 7 LYS A NZ 1 ATOM 31 N N . LEU A 1 29 ? 7.470 57.827 -20.081 1.00 37.73 ? ? ? ? ? 8 LEU A N 1 ATOM 32 C CA . LEU A 1 29 ? 7.584 56.420 -19.732 1.00 36.60 ? ? ? ? ? 8 LEU A CA 1 ATOM 33 C C . LEU A 1 29 ? 7.262 55.530 -20.918 1.00 37.98 ? ? ? ? ? 8 LEU A C 1 ATOM 34 O O . LEU A 1 29 ? 8.013 54.602 -21.232 1.00 38.30 ? ? ? ? ? 8 LEU A O 1 ATOM 35 C CB . LEU A 1 29 ? 6.632 56.078 -18.583 1.00 37.80 ? ? ? ? ? 8 LEU A CB 1 ATOM 36 C CG . LEU A 1 29 ? 6.468 54.584 -18.259 1.00 36.19 ? ? ? ? ? 8 LEU A CG 1 ATOM 37 C CD1 . LEU A 1 29 ? 7.827 53.936 -18.012 1.00 36.21 ? ? ? ? ? 8 LEU A CD1 1 ATOM 38 C CD2 . LEU A 1 29 ? 5.570 54.429 -17.026 1.00 35.64 ? ? ? ? ? 8 LEU A CD2 1 ATOM 39 N N . VAL A 1 30 ? 6.141 55.806 -21.579 1.00 37.86 ? ? ? ? ? 9 VAL A N 1 ATOM 40 C CA . VAL A 1 30 ? 5.741 54.982 -22.716 1.00 39.30 ? ? ? ? ? 9 VAL A CA 1 ATOM 41 C C . VAL A 1 30 ? 6.771 55.011 -23.838 1.00 38.05 ? ? ? ? ? 9 VAL A C 1 ATOM 42 O O . VAL A 1 30 ? 6.991 54.004 -24.509 1.00 38.58 ? ? ? ? ? 9 VAL A O 1 ATOM 43 C CB . VAL A 1 30 ? 4.374 55.408 -23.280 1.00 39.97 ? ? ? ? ? 9 VAL A CB 1 ATOM 44 C CG1 . VAL A 1 30 ? 3.976 54.475 -24.414 1.00 40.35 ? ? ? ? ? 9 VAL A CG1 1 ATOM 45 C CG2 . VAL A 1 30 ? 3.321 55.360 -22.175 1.00 42.74 ? ? ? ? ? 9 VAL A CG2 1 ATOM 46 N N . LYS A 1 31 ? 7.401 56.162 -24.050 1.00 39.17 ? ? ? ? ? 10 LYS A N 1 ATOM 47 C CA . LYS A 1 31 ? 8.418 56.259 -25.093 1.00 39.27 ? ? ? ? ? 10 LYS A CA 1 ATOM 48 C C . LYS A 1 31 ? 9.611 55.380 -24.711 1.00 39.75 ? ? ? ? ? 10 LYS A C 1 ATOM 49 O O . LYS A 1 31 ? 10.178 54.678 -25.554 1.00 41.36 ? ? ? ? ? 10 LYS A O 1 ATOM 50 C CB . LYS A 1 31 ? 8.854 57.712 -25.274 1.00 40.49 ? ? ? ? ? 10 LYS A CB 1 ATOM 51 C CG . LYS A 1 31 ? 8.214 58.372 -26.499 1.00 43.22 ? ? ? ? ? 10 LYS A CG 1 ATOM 52 C CD . LYS A 1 31 ? 7.633 59.735 -26.202 1.00 42.67 ? ? ? ? ? 10 LYS A CD 1 ATOM 53 C CE . LYS A 1 31 ? 8.638 60.625 -25.525 1.00 45.72 ? ? ? ? ? 10 LYS A CE 1 ATOM 54 N NZ . LYS A 1 31 ? 8.144 62.021 -25.487 1.00 44.99 ? ? ? ? ? 10 LYS A NZ 1 ATOM 55 N N . GLU A 1 32 ? 9.982 55.402 -23.436 1.00 38.69 ? ? ? ? ? 11 GLU A N 1 ATOM 56 C CA . GLU A 1 32 ? 11.101 54.584 -22.975 1.00 39.75 ? ? ? ? ? 11 GLU A CA 1 ATOM 57 C C . GLU A 1 32 ? 10.772 53.099 -23.089 1.00 39.18 ? ? ? ? ? 11 GLU A C 1 ATOM 58 O O . GLU A 1 32 ? 11.655 52.284 -23.347 1.00 39.52 ? ? ? ? ? 11 GLU A O 1 ATOM 59 C CB . GLU A 1 32 ? 11.460 54.958 -21.538 1.00 40.78 ? ? ? ? ? 11 GLU A CB 1 ATOM 60 C CG . GLU A 1 32 ? 11.936 56.403 -21.425 1.00 46.54 ? ? ? ? ? 11 GLU A CG 1 ATOM 61 C CD . GLU A 1 32 ? 12.120 56.873 -19.988 1.00 50.83 ? ? ? ? ? 11 GLU A CD 1 ATOM 62 O OE1 . GLU A 1 32 ? 11.207 56.627 -19.164 1.00 52.57 ? ? ? ? ? 11 GLU A OE1 1 ATOM 63 O OE2 . GLU A 1 32 ? 13.163 57.501 -19.688 1.00 52.50 ? ? ? ? ? 11 GLU A OE2 1 ATOM 64 N N . LEU A 1 33 ? 9.502 52.742 -22.914 1.00 37.71 ? ? ? ? ? 12 LEU A N 1 ATOM 65 C CA . LEU A 1 33 ? 9.105 51.337 -23.033 1.00 37.35 ? ? ? ? ? 12 LEU A CA 1 ATOM 66 C C . LEU A 1 33 ? 9.162 50.926 -24.510 1.00 36.89 ? ? ? ? ? 12 LEU A C 1 ATOM 67 O O . LEU A 1 33 ? 9.564 49.809 -24.840 1.00 37.43 ? ? ? ? ? 12 LEU A O 1 ATOM 68 C CB . LEU A 1 33 ? 7.690 51.121 -22.472 1.00 38.95 ? ? ? ? ? 12 LEU A CB 1 ATOM 69 C CG . LEU A 1 33 ? 7.470 51.261 -20.959 1.00 39.74 ? ? ? ? ? 12 LEU A CG 1 ATOM 70 C CD1 . LEU A 1 33 ? 5.985 51.156 -20.636 1.00 42.14 ? ? ? ? ? 12 LEU A CD1 1 ATOM 71 C CD2 . LEU A 1 33 ? 8.241 50.164 -20.233 1.00 41.18 ? ? ? ? ? 12 LEU A CD2 1 ATOM 72 N N . ASN A 1 34 ? 8.736 51.831 -25.389 1.00 36.88 ? ? ? ? ? 13 ASN A N 1 ATOM 73 C CA . ASN A 1 34 ? 8.788 51.604 -26.836 1.00 36.98 ? ? ? ? ? 13 ASN A CA 1 ATOM 74 C C . ASN A 1 34 ? 10.271 51.384 -27.201 1.00 37.37 ? ? ? ? ? 13 ASN A C 1 ATOM 75 O O . ASN A 1 34 ? 10.601 50.521 -28.015 1.00 38.71 ? ? ? ? ? 13 ASN A O 1 ATOM 76 C CB . ASN A 1 34 ? 8.283 52.843 -27.597 1.00 34.55 ? ? ? ? ? 13 ASN A CB 1 ATOM 77 C CG . ASN A 1 34 ? 6.772 53.063 -27.473 1.00 36.34 ? ? ? ? ? 13 ASN A CG 1 ATOM 78 O OD1 . ASN A 1 34 ? 6.289 54.178 -27.694 1.00 35.10 ? ? ? ? ? 13 ASN A OD1 1 ATOM 79 N ND2 . ASN A 1 34 ? 6.028 52.012 -27.146 1.00 34.15 ? ? ? ? ? 13 ASN A ND2 1 ATOM 80 N N . ASP A 1 35 ? 11.155 52.181 -26.600 1.00 38.23 ? ? ? ? ? 14 ASP A N 1 ATOM 81 C CA . ASP A 1 35 ? 12.598 52.064 -26.849 1.00 41.14 ? ? ? ? ? 14 ASP A CA 1 ATOM 82 C C . ASP A 1 35 ? 13.115 50.679 -26.515 1.00 41.39 ? ? ? ? ? 14 ASP A C 1 ATOM 83 O O . ASP A 1 35 ? 14.039 50.170 -27.161 1.00 41.39 ? ? ? ? ? 14 ASP A O 1 ATOM 84 C CB . ASP A 1 35 ? 13.392 53.072 -26.013 1.00 44.45 ? ? ? ? ? 14 ASP A CB 1 ATOM 85 C CG . ASP A 1 35 ? 13.354 54.466 -26.591 1.00 47.47 ? ? ? ? ? 14 ASP A CG 1 ATOM 86 O OD1 . ASP A 1 35 ? 13.040 54.598 -27.796 1.00 48.39 ? ? ? ? ? 14 ASP A OD1 1 ATOM 87 O OD2 . ASP A 1 35 ? 13.652 55.426 -25.845 1.00 49.73 ? ? ? ? ? 14 ASP A OD2 1 ATOM 88 N N . LEU A 1 36 ? 12.540 50.073 -25.484 1.00 40.77 ? ? ? ? ? 15 LEU A N 1 ATOM 89 C CA . LEU A 1 36 ? 12.968 48.740 -25.096 1.00 40.96 ? ? ? ? ? 15 LEU A CA 1 ATOM 90 C C . LEU A 1 36 ? 12.412 47.718 -26.079 1.00 41.76 ? ? ? ? ? 15 LEU A C 1 ATOM 91 O O . LEU A 1 36 ? 12.843 46.568 -26.102 1.00 41.72 ? ? ? ? ? 15 LEU A O 1 ATOM 92 C CB . LEU A 1 36 ? 12.508 48.438 -23.674 1.00 41.85 ? ? ? ? ? 15 LEU A CB 1 ATOM 93 C CG . LEU A 1 36 ? 13.229 49.345 -22.671 1.00 42.67 ? ? ? ? ? 15 LEU A CG 1 ATOM 94 C CD1 . LEU A 1 36 ? 12.674 49.154 -21.257 1.00 45.31 ? ? ? ? ? 15 LEU A CD1 1 ATOM 95 C CD2 . LEU A 1 36 ? 14.714 49.026 -22.720 1.00 43.69 ? ? ? ? ? 15 LEU A CD2 1 ATOM 96 N N . GLY A 1 37 ? 11.456 48.147 -26.901 1.00 41.32 ? ? ? ? ? 16 GLY A N 1 ATOM 97 C CA . GLY A 1 37 ? 10.886 47.238 -27.877 1.00 41.42 ? ? ? ? ? 16 GLY A CA 1 ATOM 98 C C . GLY A 1 37 ? 9.437 46.872 -27.635 1.00 41.28 ? ? ? ? ? 16 GLY A C 1 ATOM 99 O O . GLY A 1 37 ? 8.875 46.062 -28.389 1.00 40.82 ? ? ? ? ? 16 GLY A O 1 ATOM 100 N N . LEU A 1 38 ? 8.836 47.449 -26.592 1.00 41.04 ? ? ? ? ? 17 LEU A N 1 ATOM 101 C CA . LEU A 1 38 ? 7.430 47.180 -26.265 1.00 43.62 ? ? ? ? ? 17 LEU A CA 1 ATOM 102 C C . LEU A 1 38 ? 6.561 48.036 -27.178 1.00 44.45 ? ? ? ? ? 17 LEU A C 1 ATOM 103 O O . LEU A 1 38 ? 6.731 49.258 -27.234 1.00 44.80 ? ? ? ? ? 17 LEU A O 1 ATOM 104 C CB . LEU A 1 38 ? 7.103 47.544 -24.808 1.00 43.94 ? ? ? ? ? 17 LEU A CB 1 ATOM 105 C CG . LEU A 1 38 ? 7.772 46.842 -23.622 1.00 46.76 ? ? ? ? ? 17 LEU A CG 1 ATOM 106 C CD1 . LEU A 1 38 ? 6.996 47.181 -22.345 1.00 47.07 ? ? ? ? ? 17 LEU A CD1 1 ATOM 107 C CD2 . LEU A 1 38 ? 7.777 45.346 -23.828 1.00 49.00 ? ? ? ? ? 17 LEU A CD2 1 ATOM 108 N N . THR A 1 39 ? 5.624 47.402 -27.878 1.00 44.51 ? ? ? ? ? 18 THR A N 1 ATOM 109 C CA . THR A 1 39 ? 4.754 48.128 -28.794 1.00 44.57 ? ? ? ? ? 18 THR A CA 1 ATOM 110 C C . THR A 1 39 ? 3.281 48.023 -28.419 1.00 44.72 ? ? ? ? ? 18 THR A C 1 ATOM 111 O O . THR A 1 39 ? 2.891 47.156 -27.631 1.00 44.24 ? ? ? ? ? 18 THR A O 1 ATOM 112 C CB . THR A 1 39 ? 4.915 47.602 -30.218 1.00 44.97 ? ? ? ? ? 18 THR A CB 1 ATOM 113 O OG1 . THR A 1 39 ? 4.349 46.288 -30.303 1.00 44.11 ? ? ? ? ? 18 THR A OG1 1 ATOM 114 C CG2 . THR A 1 39 ? 6.391 47.529 -30.587 1.00 46.13 ? ? ? ? ? 18 THR A CG2 1 ATOM 115 N N . ASP A 1 40 ? 2.475 48.915 -28.999 1.00 45.20 ? ? ? ? ? 19 ASP A N 1 ATOM 116 C CA . ASP A 1 40 ? 1.028 48.954 -28.771 1.00 45.29 ? ? ? ? ? 19 ASP A CA 1 ATOM 117 C C . ASP A 1 40 ? 0.701 48.908 -27.282 1.00 44.97 ? ? ? ? ? 19 ASP A C 1 ATOM 118 O O . ASP A 1 40 ? -0.131 48.119 -26.838 1.00 43.95 ? ? ? ? ? 19 ASP A O 1 ATOM 119 C CB . ASP A 1 40 ? 0.359 47.784 -29.514 1.00 46.57 ? ? ? ? ? 19 ASP A CB 1 ATOM 120 C CG . ASP A 1 40 ? -1.162 47.941 -29.633 1.00 48.67 ? ? ? ? ? 19 ASP A CG 1 ATOM 121 O OD1 . ASP A 1 40 ? -1.664 49.091 -29.627 1.00 48.44 ? ? ? ? ? 19 ASP A OD1 1 ATOM 122 O OD2 . ASP A 1 40 ? -1.855 46.909 -29.750 1.00 47.85 ? ? ? ? ? 19 ASP A OD2 1 ATOM 123 N N . VAL A 1 41 ? 1.367 49.762 -26.511 1.00 44.56 ? ? ? ? ? 20 VAL A N 1 ATOM 124 C CA . VAL A 1 41 ? 1.152 49.812 -25.067 1.00 44.33 ? ? ? ? ? 20 VAL A CA 1 ATOM 125 C C . VAL A 1 41 ? -0.212 50.409 -24.723 1.00 44.56 ? ? ? ? ? 20 VAL A C 1 ATOM 126 O O . VAL A 1 41 ? -0.531 51.533 -25.124 1.00 43.62 ? ? ? ? ? 20 VAL A O 1 ATOM 127 C CB . VAL A 1 41 ? 2.247 50.656 -24.367 1.00 44.26 ? ? ? ? ? 20 VAL A CB 1 ATOM 128 C CG1 . VAL A 1 41 ? 2.032 50.645 -22.861 1.00 43.68 ? ? ? ? ? 20 VAL A CG1 1 ATOM 129 C CG2 . VAL A 1 41 ? 3.625 50.110 -24.711 1.00 42.47 ? ? ? ? ? 20 VAL A CG2 1 ATOM 130 N N . LYS A 1 42 ? -1.012 49.657 -23.977 1.00 44.54 ? ? ? ? ? 21 LYS A N 1 ATOM 131 C CA . LYS A 1 42 ? -2.332 50.135 -23.573 1.00 45.79 ? ? ? ? ? 21 LYS A CA 1 ATOM 132 C C . LYS A 1 42 ? -2.215 50.936 -22.272 1.00 46.54 ? ? ? ? ? 21 LYS A C 1 ATOM 133 O O . LYS A 1 42 ? -1.322 51.781 -22.138 1.00 46.08 ? ? ? ? ? 21 LYS A O 1 ATOM 134 C CB . LYS A 1 42 ? -3.285 48.954 -23.392 1.00 44.83 ? ? ? ? ? 21 LYS A CB 1 ATOM 135 C CG . LYS A 1 42 ? -3.349 48.021 -24.601 1.00 45.98 ? ? ? ? ? 21 LYS A CG 1 ATOM 136 C CD . LYS A 1 42 ? -3.737 48.750 -25.902 1.00 46.57 ? ? ? ? ? 21 LYS A CD 1 ATOM 137 C CE . LYS A 1 42 ? -3.891 47.768 -27.081 1.00 47.68 ? ? ? ? ? 21 LYS A CE 1 ATOM 138 N NZ . LYS A 1 42 ? -4.200 48.418 -28.403 1.00 46.04 ? ? ? ? ? 21 LYS A NZ 1 ATOM 139 N N . GLU A 1 43 ? -3.103 50.681 -21.313 1.00 46.66 ? ? ? ? ? 22 GLU A N 1 ATOM 140 C CA . GLU A 1 43 ? -3.042 51.414 -20.053 1.00 46.27 ? ? ? ? ? 22 GLU A CA 1 ATOM 141 C C . GLU A 1 43 ? -1.846 50.995 -19.195 1.00 46.38 ? ? ? ? ? 22 GLU A C 1 ATOM 142 O O . GLU A 1 43 ? -1.520 49.810 -19.075 1.00 44.57 ? ? ? ? ? 22 GLU A O 1 ATOM 143 C CB . GLU A 1 43 ? -4.327 51.228 -19.239 1.00 47.91 ? ? ? ? ? 22 GLU A CB 1 ATOM 144 C CG . GLU A 1 43 ? -4.248 51.843 -17.840 1.00 48.90 ? ? ? ? ? 22 GLU A CG 1 ATOM 145 C CD . GLU A 1 43 ? -5.531 51.675 -17.043 1.00 51.07 ? ? ? ? ? 22 GLU A CD 1 ATOM 146 O OE1 . GLU A 1 43 ? -6.207 50.640 -17.220 1.00 51.36 ? ? ? ? ? 22 GLU A OE1 1 ATOM 147 O OE2 . GLU A 1 43 ? -5.855 52.570 -16.229 1.00 53.11 ? ? ? ? ? 22 GLU A OE2 1 ATOM 148 N N . ILE A 1 44 ? -1.196 51.991 -18.607 1.00 45.66 ? ? ? ? ? 23 ILE A N 1 ATOM 149 C CA . ILE A 1 44 ? -0.055 51.755 -17.742 1.00 45.08 ? ? ? ? ? 23 ILE A CA 1 ATOM 150 C C . ILE A 1 44 ? -0.432 52.212 -16.347 1.00 43.26 ? ? ? ? ? 23 ILE A C 1 ATOM 151 O O . ILE A 1 44 ? -0.854 53.355 -16.149 1.00 41.41 ? ? ? ? ? 23 ILE A O 1 ATOM 152 C CB . ILE A 1 44 ? 1.190 52.553 -18.193 1.00 45.12 ? ? ? ? ? 23 ILE A CB 1 ATOM 153 C CG1 . ILE A 1 44 ? 1.739 51.979 -19.500 1.00 47.50 ? ? ? ? ? 23 ILE A CG1 1 ATOM 154 C CG2 . ILE A 1 44 ? 2.262 52.511 -17.107 1.00 45.23 ? ? ? ? ? 23 ILE A CG2 1 ATOM 155 C CD1 . ILE A 1 44 ? 2.946 52.745 -20.037 1.00 48.90 ? ? ? ? ? 23 ILE A CD1 1 ATOM 156 N N . VAL A 1 45 ? -0.309 51.294 -15.396 1.00 42.35 ? ? ? ? ? 24 VAL A N 1 ATOM 157 C CA . VAL A 1 45 ? -0.580 51.572 -13.991 1.00 39.62 ? ? ? ? ? 24 VAL A CA 1 ATOM 158 C C . VAL A 1 45 ? 0.812 51.843 -13.420 1.00 38.54 ? ? ? ? ? 24 VAL A C 1 ATOM 159 O O . VAL A 1 45 ? 1.541 50.911 -13.093 1.00 35.44 ? ? ? ? ? 24 VAL A O 1 ATOM 160 C CB . VAL A 1 45 ? -1.188 50.342 -13.293 1.00 39.91 ? ? ? ? ? 24 VAL A CB 1 ATOM 161 C CG1 . VAL A 1 45 ? -1.341 50.616 -11.810 1.00 38.62 ? ? ? ? ? 24 VAL A CG1 1 ATOM 162 C CG2 . VAL A 1 45 ? -2.537 49.994 -13.924 1.00 40.11 ? ? ? ? ? 24 VAL A CG2 1 ATOM 163 N N . TYR A 1 46 ? 1.172 53.120 -13.318 1.00 38.13 ? ? ? ? ? 25 TYR A N 1 ATOM 164 C CA . TYR A 1 46 ? 2.500 53.518 -12.842 1.00 36.68 ? ? ? ? ? 25 TYR A CA 1 ATOM 165 C C . TYR A 1 46 ? 2.563 53.802 -11.343 1.00 35.21 ? ? ? ? ? 25 TYR A C 1 ATOM 166 O O . TYR A 1 46 ? 1.815 54.629 -10.824 1.00 34.64 ? ? ? ? ? 25 TYR A O 1 ATOM 167 C CB . TYR A 1 46 ? 2.985 54.751 -13.632 1.00 37.66 ? ? ? ? ? 25 TYR A CB 1 ATOM 168 N N . ASN A 1 47 ? 3.464 53.107 -10.652 1.00 33.97 ? ? ? ? ? 26 ASN A N 1 ATOM 169 C CA . ASN A 1 47 ? 3.646 53.272 -9.213 1.00 32.44 ? ? ? ? ? 26 ASN A CA 1 ATOM 170 C C . ASN A 1 47 ? 2.361 53.286 -8.391 1.00 31.93 ? ? ? ? ? 26 ASN A C 1 ATOM 171 O O . ASN A 1 47 ? 2.081 54.223 -7.649 1.00 30.20 ? ? ? ? ? 26 ASN A O 1 ATOM 172 C CB . ASN A 1 47 ? 4.447 54.538 -8.954 1.00 36.68 ? ? ? ? ? 26 ASN A CB 1 ATOM 173 C CG . ASN A 1 47 ? 5.832 54.450 -9.550 1.00 40.26 ? ? ? ? ? 26 ASN A CG 1 ATOM 174 O OD1 . ASN A 1 47 ? 6.575 53.515 -9.248 1.00 35.50 ? ? ? ? ? 26 ASN A OD1 1 ATOM 175 N ND2 . ASN A 1 47 ? 6.181 55.407 -10.417 1.00 39.98 ? ? ? ? ? 26 ASN A ND2 1 ATOM 176 N N . PRO A 1 48 ? 1.574 52.219 -8.496 1.00 31.56 ? ? ? ? ? 27 PRO A N 1 ATOM 177 C CA . PRO A 1 48 ? 0.316 52.132 -7.750 1.00 31.13 ? ? ? ? ? 27 PRO A CA 1 ATOM 178 C C . PRO A 1 48 ? 0.505 52.148 -6.235 1.00 33.46 ? ? ? ? ? 27 PRO A C 1 ATOM 179 O O . PRO A 1 48 ? 1.543 51.691 -5.715 1.00 31.50 ? ? ? ? ? 27 PRO A O 1 ATOM 180 C CB . PRO A 1 48 ? -0.280 50.815 -8.242 1.00 30.83 ? ? ? ? ? 27 PRO A CB 1 ATOM 181 C CG . PRO A 1 48 ? 0.949 49.988 -8.552 1.00 30.70 ? ? ? ? ? 27 PRO A CG 1 ATOM 182 C CD . PRO A 1 48 ? 1.824 50.990 -9.267 1.00 29.89 ? ? ? ? ? 27 PRO A CD 1 ATOM 183 N N . SER A 1 49 ? -0.499 52.679 -5.534 1.00 29.99 ? ? ? ? ? 28 SER A N 1 ATOM 184 C CA . SER A 1 49 ? -0.489 52.737 -4.076 1.00 29.98 ? ? ? ? ? 28 SER A CA 1 ATOM 185 C C . SER A 1 49 ? -0.816 51.332 -3.580 1.00 29.40 ? ? ? ? ? 28 SER A C 1 ATOM 186 O O . SER A 1 49 ? -1.232 50.463 -4.357 1.00 29.49 ? ? ? ? ? 28 SER A O 1 ATOM 187 C CB . SER A 1 49 ? -1.570 53.687 -3.564 1.00 31.55 ? ? ? ? ? 28 SER A CB 1 ATOM 188 O OG . SER A 1 49 ? -2.868 53.131 -3.807 1.00 31.85 ? ? ? ? ? 28 SER A OG 1 ATOM 189 N N . TYR A 1 50 ? -0.644 51.104 -2.286 1.00 28.24 ? ? ? ? ? 29 TYR A N 1 ATOM 190 C CA . TYR A 1 50 ? -0.942 49.786 -1.745 1.00 30.21 ? ? ? ? ? 29 TYR A CA 1 ATOM 191 C C . TYR A 1 50 ? -2.435 49.484 -1.913 1.00 30.70 ? ? ? ? ? 29 TYR A C 1 ATOM 192 O O . TYR A 1 50 ? -2.816 48.340 -2.122 1.00 28.85 ? ? ? ? ? 29 TYR A O 1 ATOM 193 C CB . TYR A 1 50 ? -0.539 49.717 -0.273 1.00 30.10 ? ? ? ? ? 29 TYR A CB 1 ATOM 194 C CG . TYR A 1 50 ? 0.920 49.315 -0.096 1.00 30.21 ? ? ? ? ? 29 TYR A CG 1 ATOM 195 C CD1 . TYR A 1 50 ? 1.347 48.025 -0.445 1.00 30.57 ? ? ? ? ? 29 TYR A CD1 1 ATOM 196 C CD2 . TYR A 1 50 ? 1.876 50.231 0.357 1.00 30.62 ? ? ? ? ? 29 TYR A CD2 1 ATOM 197 C CE1 . TYR A 1 50 ? 2.707 47.649 -0.353 1.00 30.22 ? ? ? ? ? 29 TYR A CE1 1 ATOM 198 C CE2 . TYR A 1 50 ? 3.249 49.866 0.457 1.00 29.77 ? ? ? ? ? 29 TYR A CE2 1 ATOM 199 C CZ . TYR A 1 50 ? 3.645 48.571 0.094 1.00 29.53 ? ? ? ? ? 29 TYR A CZ 1 ATOM 200 O OH . TYR A 1 50 ? 4.974 48.180 0.159 1.00 27.75 ? ? ? ? ? 29 TYR A OH 1 ATOM 201 N N . GLU A 1 51 ? -3.271 50.513 -1.847 1.00 32.09 ? ? ? ? ? 30 GLU A N 1 ATOM 202 C CA . GLU A 1 51 ? -4.708 50.282 -2.001 1.00 35.44 ? ? ? ? ? 30 GLU A CA 1 ATOM 203 C C . GLU A 1 51 ? -5.013 49.828 -3.422 1.00 34.65 ? ? ? ? ? 30 GLU A C 1 ATOM 204 O O . GLU A 1 51 ? -5.791 48.895 -3.629 1.00 35.16 ? ? ? ? ? 30 GLU A O 1 ATOM 205 C CB . GLU A 1 51 ? -5.500 51.549 -1.647 1.00 39.55 ? ? ? ? ? 30 GLU A CB 1 ATOM 206 C CG . GLU A 1 51 ? -7.018 51.445 -1.912 1.00 44.18 ? ? ? ? ? 30 GLU A CG 1 ATOM 207 C CD . GLU A 1 51 ? -7.653 50.145 -1.393 1.00 47.12 ? ? ? ? ? 30 GLU A CD 1 ATOM 208 O OE1 . GLU A 1 51 ? -7.477 49.811 -0.203 1.00 46.64 ? ? ? ? ? 30 GLU A OE1 1 ATOM 209 O OE2 . GLU A 1 51 ? -8.348 49.459 -2.184 1.00 50.22 ? ? ? ? ? 30 GLU A OE2 1 ATOM 210 N N . GLN A 1 52 ? -4.386 50.468 -4.405 1.00 33.57 ? ? ? ? ? 31 GLN A N 1 ATOM 211 C CA . GLN A 1 52 ? -4.614 50.092 -5.790 1.00 34.15 ? ? ? ? ? 31 GLN A CA 1 ATOM 212 C C . GLN A 1 52 ? -4.138 48.674 -6.041 1.00 33.36 ? ? ? ? ? 31 GLN A C 1 ATOM 213 O O . GLN A 1 52 ? -4.779 47.922 -6.769 1.00 34.14 ? ? ? ? ? 31 GLN A O 1 ATOM 214 C CB . GLN A 1 52 ? -3.907 51.057 -6.742 1.00 35.27 ? ? ? ? ? 31 GLN A CB 1 ATOM 215 C CG . GLN A 1 52 ? -4.460 52.471 -6.683 1.00 42.11 ? ? ? ? ? 31 GLN A CG 1 ATOM 216 C CD . GLN A 1 52 ? -3.699 53.445 -7.568 1.00 45.04 ? ? ? ? ? 31 GLN A CD 1 ATOM 217 O OE1 . GLN A 1 52 ? -2.520 53.742 -7.329 1.00 43.64 ? ? ? ? ? 31 GLN A OE1 1 ATOM 218 N NE2 . GLN A 1 52 ? -4.373 53.951 -8.601 1.00 47.56 ? ? ? ? ? 31 GLN A NE2 1 ATOM 219 N N . LEU A 1 53 ? -3.003 48.306 -5.454 1.00 31.42 ? ? ? ? ? 32 LEU A N 1 ATOM 220 C CA . LEU A 1 53 ? -2.474 46.954 -5.623 1.00 30.39 ? ? ? ? ? 32 LEU A CA 1 ATOM 221 C C . LEU A 1 53 ? -3.436 45.902 -5.054 1.00 29.71 ? ? ? ? ? 32 LEU A C 1 ATOM 222 O O . LEU A 1 53 ? -3.639 44.842 -5.658 1.00 30.06 ? ? ? ? ? 32 LEU A O 1 ATOM 223 C CB . LEU A 1 53 ? -1.097 46.834 -4.943 1.00 30.47 ? ? ? ? ? 32 LEU A CB 1 ATOM 224 C CG . LEU A 1 53 ? 0.052 47.499 -5.710 1.00 30.11 ? ? ? ? ? 32 LEU A CG 1 ATOM 225 C CD1 . LEU A 1 53 ? 1.335 47.512 -4.841 1.00 29.47 ? ? ? ? ? 32 LEU A CD1 1 ATOM 226 C CD2 . LEU A 1 53 ? 0.299 46.701 -6.997 1.00 29.05 ? ? ? ? ? 32 LEU A CD2 1 ATOM 227 N N . PHE A 1 54 ? -4.005 46.182 -3.889 1.00 28.75 ? ? ? ? ? 33 PHE A N 1 ATOM 228 C CA . PHE A 1 54 ? -4.964 45.260 -3.281 1.00 31.18 ? ? ? ? ? 33 PHE A CA 1 ATOM 229 C C . PHE A 1 54 ? -6.158 45.083 -4.219 1.00 31.75 ? ? ? ? ? 33 PHE A C 1 ATOM 230 O O . PHE A 1 54 ? -6.623 43.960 -4.444 1.00 31.37 ? ? ? ? ? 33 PHE A O 1 ATOM 231 C CB . PHE A 1 54 ? -5.478 45.788 -1.940 1.00 30.08 ? ? ? ? ? 33 PHE A CB 1 ATOM 232 C CG . PHE A 1 54 ? -6.623 44.973 -1.377 1.00 31.79 ? ? ? ? ? 33 PHE A CG 1 ATOM 233 C CD1 . PHE A 1 54 ? -6.400 43.709 -0.830 1.00 30.11 ? ? ? ? ? 33 PHE A CD1 1 ATOM 234 C CD2 . PHE A 1 54 ? -7.927 45.453 -1.436 1.00 30.15 ? ? ? ? ? 33 PHE A CD2 1 ATOM 235 C CE1 . PHE A 1 54 ? -7.459 42.930 -0.350 1.00 33.74 ? ? ? ? ? 33 PHE A CE1 1 ATOM 236 C CE2 . PHE A 1 54 ? -8.994 44.682 -0.960 1.00 31.38 ? ? ? ? ? 33 PHE A CE2 1 ATOM 237 C CZ . PHE A 1 54 ? -8.763 43.424 -0.417 1.00 31.96 ? ? ? ? ? 33 PHE A CZ 1 ATOM 238 N N . GLU A 1 55 ? -6.638 46.194 -4.777 1.00 34.14 ? ? ? ? ? 34 GLU A N 1 ATOM 239 C CA . GLU A 1 55 ? -7.780 46.155 -5.690 1.00 34.95 ? ? ? ? ? 34 GLU A CA 1 ATOM 240 C C . GLU A 1 55 ? -7.434 45.385 -6.954 1.00 36.71 ? ? ? ? ? 34 GLU A C 1 ATOM 241 O O . GLU A 1 55 ? -8.250 44.616 -7.468 1.00 34.40 ? ? ? ? ? 34 GLU A O 1 ATOM 242 C CB . GLU A 1 55 ? -8.219 47.578 -6.047 1.00 38.21 ? ? ? ? ? 34 GLU A CB 1 ATOM 243 C CG . GLU A 1 55 ? -8.824 48.345 -4.872 1.00 41.61 ? ? ? ? ? 34 GLU A CG 1 ATOM 244 C CD . GLU A 1 55 ? -8.999 49.836 -5.155 1.00 46.17 ? ? ? ? ? 34 GLU A CD 1 ATOM 245 O OE1 . GLU A 1 55 ? -8.869 50.253 -6.330 1.00 49.40 ? ? ? ? ? 34 GLU A OE1 1 ATOM 246 O OE2 . GLU A 1 55 ? -9.270 50.597 -4.197 1.00 48.77 ? ? ? ? ? 34 GLU A OE2 1 ATOM 247 N N . GLU A 1 56 ? -6.213 45.575 -7.452 1.00 33.41 ? ? ? ? ? 35 GLU A N 1 ATOM 248 C CA . GLU A 1 56 ? -5.785 44.878 -8.655 1.00 33.74 ? ? ? ? ? 35 GLU A CA 1 ATOM 249 C C . GLU A 1 56 ? -5.612 43.384 -8.428 1.00 33.29 ? ? ? ? ? 35 GLU A C 1 ATOM 250 O O . GLU A 1 56 ? -5.917 42.586 -9.307 1.00 35.46 ? ? ? ? ? 35 GLU A O 1 ATOM 251 C CB . GLU A 1 56 ? -4.464 45.463 -9.172 1.00 34.23 ? ? ? ? ? 35 GLU A CB 1 ATOM 252 C CG . GLU A 1 56 ? -4.572 46.867 -9.770 1.00 36.43 ? ? ? ? ? 35 GLU A CG 1 ATOM 253 C CD . GLU A 1 56 ? -5.267 46.888 -11.123 1.00 38.89 ? ? ? ? ? 35 GLU A CD 1 ATOM 254 O OE1 . GLU A 1 56 ? -5.340 45.830 -11.782 1.00 38.17 ? ? ? ? ? 35 GLU A OE1 1 ATOM 255 O OE2 . GLU A 1 56 ? -5.730 47.970 -11.541 1.00 43.41 ? ? ? ? ? 35 GLU A OE2 1 ATOM 256 N N . GLU A 1 57 ? -5.116 43.008 -7.252 1.00 33.26 ? ? ? ? ? 36 GLU A N 1 ATOM 257 C CA . GLU A 1 57 ? -4.871 41.601 -6.927 1.00 30.72 ? ? ? ? ? 36 GLU A CA 1 ATOM 258 C C . GLU A 1 57 ? -6.143 40.795 -6.688 1.00 31.60 ? ? ? ? ? 36 GLU A C 1 ATOM 259 O O . GLU A 1 57 ? -6.168 39.579 -6.874 1.00 30.69 ? ? ? ? ? 36 GLU A O 1 ATOM 260 C CB . GLU A 1 57 ? -3.981 41.501 -5.685 1.00 32.66 ? ? ? ? ? 36 GLU A CB 1 ATOM 261 C CG . GLU A 1 57 ? -2.551 41.966 -5.937 1.00 31.30 ? ? ? ? ? 36 GLU A CG 1 ATOM 262 C CD . GLU A 1 57 ? -1.756 42.224 -4.662 1.00 32.58 ? ? ? ? ? 36 GLU A CD 1 ATOM 263 O OE1 . GLU A 1 57 ? -2.345 42.276 -3.560 1.00 30.73 ? ? ? ? ? 36 GLU A OE1 1 ATOM 264 O OE2 . GLU A 1 57 ? -0.527 42.406 -4.774 1.00 30.70 ? ? ? ? ? 36 GLU A OE2 1 ATOM 265 N N . THR A 1 58 ? -7.187 41.485 -6.263 1.00 32.79 ? ? ? ? ? 37 THR A N 1 ATOM 266 C CA . THR A 1 58 ? -8.463 40.851 -5.971 1.00 31.35 ? ? ? ? ? 37 THR A CA 1 ATOM 267 C C . THR A 1 58 ? -9.516 41.192 -7.021 1.00 35.92 ? ? ? ? ? 37 THR A C 1 ATOM 268 O O . THR A 1 58 ? -10.709 40.934 -6.827 1.00 34.23 ? ? ? ? ? 37 THR A O 1 ATOM 269 C CB . THR A 1 58 ? -8.958 41.287 -4.582 1.00 30.09 ? ? ? ? ? 37 THR A CB 1 ATOM 270 O OG1 . THR A 1 58 ? -9.009 42.720 -4.513 1.00 29.86 ? ? ? ? ? 37 THR A OG1 1 ATOM 271 C CG2 . THR A 1 58 ? -8.018 40.747 -3.493 1.00 29.65 ? ? ? ? ? 37 THR A CG2 1 ATOM 272 N N . LYS A 1 59 ? -9.059 41.748 -8.136 1.00 35.43 ? ? ? ? ? 38 LYS A N 1 ATOM 273 C CA . LYS A 1 59 ? -9.924 42.153 -9.239 1.00 37.11 ? ? ? ? ? 38 LYS A CA 1 ATOM 274 C C . LYS A 1 59 ? -10.775 41.019 -9.782 1.00 35.63 ? ? ? ? ? 38 LYS A C 1 ATOM 275 O O . LYS A 1 59 ? -10.275 39.915 -10.018 1.00 35.23 ? ? ? ? ? 38 LYS A O 1 ATOM 276 C CB . LYS A 1 59 ? -9.073 42.707 -10.383 1.00 39.52 ? ? ? ? ? 38 LYS A CB 1 ATOM 277 C CG . LYS A 1 59 ? -9.877 43.313 -11.525 1.00 43.59 ? ? ? ? ? 38 LYS A CG 1 ATOM 278 C CD . LYS A 1 59 ? -8.965 43.837 -12.636 1.00 45.99 ? ? ? ? ? 38 LYS A CD 1 ATOM 279 C CE . LYS A 1 59 ? -8.190 42.691 -13.293 1.00 49.92 ? ? ? ? ? 38 LYS A CE 1 ATOM 280 N NZ . LYS A 1 59 ? -7.246 43.154 -14.351 1.00 50.01 ? ? ? ? ? 38 LYS A NZ 1 ATOM 281 N N . PRO A 1 60 ? -12.079 41.271 -9.990 1.00 35.29 ? ? ? ? ? 39 PRO A N 1 ATOM 282 C CA . PRO A 1 60 ? -12.927 40.202 -10.524 1.00 36.67 ? ? ? ? ? 39 PRO A CA 1 ATOM 283 C C . PRO A 1 60 ? -12.409 39.799 -11.902 1.00 37.92 ? ? ? ? ? 39 PRO A C 1 ATOM 284 O O . PRO A 1 60 ? -12.058 40.663 -12.715 1.00 39.38 ? ? ? ? ? 39 PRO A O 1 ATOM 285 C CB . PRO A 1 60 ? -14.305 40.866 -10.608 1.00 34.94 ? ? ? ? ? 39 PRO A CB 1 ATOM 286 C CG . PRO A 1 60 ? -14.285 41.818 -9.457 1.00 36.71 ? ? ? ? ? 39 PRO A CG 1 ATOM 287 C CD . PRO A 1 60 ? -12.887 42.417 -9.530 1.00 33.72 ? ? ? ? ? 39 PRO A CD 1 ATOM 288 N N . GLY A 1 61 ? -12.329 38.500 -12.160 1.00 40.81 ? ? ? ? ? 40 GLY A N 1 ATOM 289 C CA . GLY A 1 61 ? -11.887 38.045 -13.465 1.00 43.10 ? ? ? ? ? 40 GLY A CA 1 ATOM 290 C C . GLY A 1 61 ? -10.428 37.657 -13.660 1.00 45.05 ? ? ? ? ? 40 GLY A C 1 ATOM 291 O O . GLY A 1 61 ? -10.031 37.336 -14.786 1.00 45.61 ? ? ? ? ? 40 GLY A O 1 ATOM 292 N N . LEU A 1 62 ? -9.625 37.703 -12.599 1.00 43.31 ? ? ? ? ? 41 LEU A N 1 ATOM 293 C CA . LEU A 1 62 ? -8.222 37.311 -12.708 1.00 43.86 ? ? ? ? ? 41 LEU A CA 1 ATOM 294 C C . LEU A 1 62 ? -8.175 35.801 -12.753 1.00 43.90 ? ? ? ? ? 41 LEU A C 1 ATOM 295 O O . LEU A 1 62 ? -8.880 35.128 -12.004 1.00 43.01 ? ? ? ? ? 41 LEU A O 1 ATOM 296 C CB . LEU A 1 62 ? -7.400 37.777 -11.501 1.00 43.10 ? ? ? ? ? 41 LEU A CB 1 ATOM 297 C CG . LEU A 1 62 ? -7.021 39.249 -11.408 1.00 45.14 ? ? ? ? ? 41 LEU A CG 1 ATOM 298 C CD1 . LEU A 1 62 ? -6.105 39.448 -10.203 1.00 44.21 ? ? ? ? ? 41 LEU A CD1 1 ATOM 299 C CD2 . LEU A 1 62 ? -6.324 39.675 -12.688 1.00 44.92 ? ? ? ? ? 41 LEU A CD2 1 ATOM 300 N N . GLU A 1 63 ? -7.335 35.268 -13.629 1.00 44.03 ? ? ? ? ? 42 GLU A N 1 ATOM 301 C CA . GLU A 1 63 ? -7.211 33.831 -13.752 1.00 46.51 ? ? ? ? ? 42 GLU A CA 1 ATOM 302 C C . GLU A 1 63 ? -5.778 33.400 -13.468 1.00 46.01 ? ? ? ? ? 42 GLU A C 1 ATOM 303 O O . GLU A 1 63 ? -4.869 34.226 -13.368 1.00 45.40 ? ? ? ? ? 42 GLU A O 1 ATOM 304 C CB . GLU A 1 63 ? -7.612 33.398 -15.165 1.00 50.01 ? ? ? ? ? 42 GLU A CB 1 ATOM 305 C CG . GLU A 1 63 ? -9.029 33.792 -15.556 1.00 54.80 ? ? ? ? ? 42 GLU A CG 1 ATOM 306 C CD . GLU A 1 63 ? -9.329 33.519 -17.026 1.00 58.25 ? ? ? ? ? 42 GLU A CD 1 ATOM 307 O OE1 . GLU A 1 63 ? -8.690 34.154 -17.903 1.00 59.16 ? ? ? ? ? 42 GLU A OE1 1 ATOM 308 O OE2 . GLU A 1 63 ? -10.206 32.667 -17.301 1.00 60.49 ? ? ? ? ? 42 GLU A OE2 1 ATOM 309 N N . GLY A 1 64 ? -5.589 32.096 -13.334 1.00 45.28 ? ? ? ? ? 43 GLY A N 1 ATOM 310 C CA . GLY A 1 64 ? -4.267 31.557 -13.093 1.00 43.03 ? ? ? ? ? 43 GLY A CA 1 ATOM 311 C C . GLY A 1 64 ? -3.516 32.130 -11.912 1.00 41.38 ? ? ? ? ? 43 GLY A C 1 ATOM 312 O O . GLY A 1 64 ? -4.097 32.568 -10.924 1.00 39.81 ? ? ? ? ? 43 GLY A O 1 ATOM 313 N N . PHE A 1 65 ? -2.196 32.130 -12.038 1.00 39.40 ? ? ? ? ? 44 PHE A N 1 ATOM 314 C CA . PHE A 1 65 ? -1.330 32.604 -10.982 1.00 37.42 ? ? ? ? ? 44 PHE A CA 1 ATOM 315 C C . PHE A 1 65 ? -1.395 34.086 -10.687 1.00 36.24 ? ? ? ? ? 44 PHE A C 1 ATOM 316 O O . PHE A 1 65 ? -0.776 34.550 -9.732 1.00 35.46 ? ? ? ? ? 44 PHE A O 1 ATOM 317 C CB . PHE A 1 65 ? 0.089 32.147 -11.282 1.00 36.91 ? ? ? ? ? 44 PHE A CB 1 ATOM 318 C CG . PHE A 1 65 ? 0.203 30.661 -11.361 1.00 39.04 ? ? ? ? ? 44 PHE A CG 1 ATOM 319 C CD1 . PHE A 1 65 ? -0.128 29.881 -10.260 1.00 38.96 ? ? ? ? ? 44 PHE A CD1 1 ATOM 320 C CD2 . PHE A 1 65 ? 0.559 30.031 -12.547 1.00 38.81 ? ? ? ? ? 44 PHE A CD2 1 ATOM 321 C CE1 . PHE A 1 65 ? -0.112 28.495 -10.337 1.00 40.24 ? ? ? ? ? 44 PHE A CE1 1 ATOM 322 C CE2 . PHE A 1 65 ? 0.580 28.640 -12.635 1.00 40.51 ? ? ? ? ? 44 PHE A CE2 1 ATOM 323 C CZ . PHE A 1 65 ? 0.241 27.872 -11.527 1.00 41.17 ? ? ? ? ? 44 PHE A CZ 1 ATOM 324 N N . ASP A 1 66 ? -2.165 34.824 -11.483 1.00 34.83 ? ? ? ? ? 45 ASP A N 1 ATOM 325 C CA . ASP A 1 66 ? -2.331 36.257 -11.246 1.00 35.13 ? ? ? ? ? 45 ASP A CA 1 ATOM 326 C C . ASP A 1 66 ? -3.253 36.436 -10.044 1.00 34.00 ? ? ? ? ? 45 ASP A C 1 ATOM 327 O O . ASP A 1 66 ? -3.189 37.443 -9.343 1.00 32.52 ? ? ? ? ? 45 ASP A O 1 ATOM 328 C CB . ASP A 1 66 ? -3.013 36.944 -12.432 1.00 38.05 ? ? ? ? ? 45 ASP A CB 1 ATOM 329 C CG . ASP A 1 66 ? -2.331 36.660 -13.752 1.00 39.69 ? ? ? ? ? 45 ASP A CG 1 ATOM 330 O OD1 . ASP A 1 66 ? -2.050 35.484 -14.034 1.00 44.57 ? ? ? ? ? 45 ASP A OD1 1 ATOM 331 O OD2 . ASP A 1 66 ? -2.086 37.611 -14.515 1.00 43.75 ? ? ? ? ? 45 ASP A OD2 1 ATOM 332 N N . LYS A 1 67 ? -4.115 35.446 -9.820 1.00 33.20 ? ? ? ? ? 46 LYS A N 1 ATOM 333 C CA . LYS A 1 67 ? -5.109 35.504 -8.753 1.00 34.54 ? ? ? ? ? 46 LYS A CA 1 ATOM 334 C C . LYS A 1 67 ? -4.597 35.559 -7.314 1.00 33.58 ? ? ? ? ? 46 LYS A C 1 ATOM 335 O O . LYS A 1 67 ? -3.760 34.749 -6.901 1.00 33.86 ? ? ? ? ? 46 LYS A O 1 ATOM 336 C CB . LYS A 1 67 ? -6.098 34.322 -8.901 1.00 34.85 ? ? ? ? ? 46 LYS A CB 1 ATOM 337 N N . GLY A 1 68 ? -5.132 36.519 -6.566 1.00 31.88 ? ? ? ? ? 47 GLY A N 1 ATOM 338 C CA . GLY A 1 68 ? -4.799 36.679 -5.165 1.00 32.45 ? ? ? ? ? 47 GLY A CA 1 ATOM 339 C C . GLY A 1 68 ? -5.989 36.298 -4.289 1.00 33.10 ? ? ? ? ? 47 GLY A C 1 ATOM 340 O O . GLY A 1 68 ? -7.141 36.439 -4.704 1.00 33.20 ? ? ? ? ? 47 GLY A O 1 ATOM 341 N N . THR A 1 69 ? -5.713 35.815 -3.083 1.00 31.48 ? ? ? ? ? 48 THR A N 1 ATOM 342 C CA . THR A 1 69 ? -6.755 35.419 -2.130 1.00 31.53 ? ? ? ? ? 48 THR A CA 1 ATOM 343 C C . THR A 1 69 ? -6.583 36.188 -0.828 1.00 32.55 ? ? ? ? ? 48 THR A C 1 ATOM 344 O O . THR A 1 69 ? -5.497 36.193 -0.243 1.00 31.14 ? ? ? ? ? 48 THR A O 1 ATOM 345 C CB . THR A 1 69 ? -6.675 33.918 -1.796 1.00 31.29 ? ? ? ? ? 48 THR A CB 1 ATOM 346 O OG1 . THR A 1 69 ? -6.882 33.160 -2.988 1.00 28.85 ? ? ? ? ? 48 THR A OG1 1 ATOM 347 C CG2 . THR A 1 69 ? -7.740 33.533 -0.758 1.00 31.74 ? ? ? ? ? 48 THR A CG2 1 ATOM 348 N N . LEU A 1 70 ? -7.648 36.841 -0.373 1.00 30.72 ? ? ? ? ? 49 LEU A N 1 ATOM 349 C CA . LEU A 1 70 ? -7.575 37.584 0.868 1.00 29.54 ? ? ? ? ? 49 LEU A CA 1 ATOM 350 C C . LEU A 1 70 ? -7.678 36.611 2.036 1.00 31.26 ? ? ? ? ? 49 LEU A C 1 ATOM 351 O O . LEU A 1 70 ? -8.714 35.955 2.222 1.00 31.49 ? ? ? ? ? 49 LEU A O 1 ATOM 352 C CB . LEU A 1 70 ? -8.698 38.628 0.946 1.00 29.22 ? ? ? ? ? 49 LEU A CB 1 ATOM 353 C CG . LEU A 1 70 ? -8.740 39.431 2.248 1.00 31.09 ? ? ? ? ? 49 LEU A CG 1 ATOM 354 C CD1 . LEU A 1 70 ? -7.373 40.086 2.479 1.00 29.01 ? ? ? ? ? 49 LEU A CD1 1 ATOM 355 C CD2 . LEU A 1 70 ? -9.812 40.496 2.184 1.00 28.34 ? ? ? ? ? 49 LEU A CD2 1 ATOM 356 N N . THR A 1 71 ? -6.603 36.503 2.819 1.00 29.28 ? ? ? ? ? 50 THR A N 1 ATOM 357 C CA . THR A 1 71 ? -6.602 35.588 3.963 1.00 28.60 ? ? ? ? ? 50 THR A CA 1 ATOM 358 C C . THR A 1 71 ? -7.186 36.269 5.191 1.00 28.11 ? ? ? ? ? 50 THR A C 1 ATOM 359 O O . THR A 1 71 ? -7.360 37.483 5.214 1.00 28.61 ? ? ? ? ? 50 THR A O 1 ATOM 360 C CB . THR A 1 71 ? -5.172 35.122 4.333 1.00 27.03 ? ? ? ? ? 50 THR A CB 1 ATOM 361 O OG1 . THR A 1 71 ? -4.425 36.242 4.830 1.00 27.75 ? ? ? ? ? 50 THR A OG1 1 ATOM 362 C CG2 . THR A 1 71 ? -4.471 34.520 3.118 1.00 25.37 ? ? ? ? ? 50 THR A CG2 1 ATOM 363 N N . THR A 1 72 ? -7.462 35.481 6.222 1.00 30.03 ? ? ? ? ? 51 THR A N 1 ATOM 364 C CA . THR A 1 72 ? -8.016 36.025 7.458 1.00 31.18 ? ? ? ? ? 51 THR A CA 1 ATOM 365 C C . THR A 1 72 ? -7.028 36.917 8.215 1.00 32.82 ? ? ? ? ? 51 THR A C 1 ATOM 366 O O . THR A 1 72 ? -7.427 37.630 9.133 1.00 32.01 ? ? ? ? ? 51 THR A O 1 ATOM 367 C CB . THR A 1 72 ? -8.504 34.899 8.381 1.00 31.96 ? ? ? ? ? 51 THR A CB 1 ATOM 368 O OG1 . THR A 1 72 ? -7.422 34.009 8.669 1.00 36.15 ? ? ? ? ? 51 THR A OG1 1 ATOM 369 C CG2 . THR A 1 72 ? -9.599 34.104 7.695 1.00 30.66 ? ? ? ? ? 51 THR A CG2 1 ATOM 370 N N . LEU A 1 73 ? -5.743 36.888 7.847 1.00 31.57 ? ? ? ? ? 52 LEU A N 1 ATOM 371 C CA . LEU A 1 73 ? -4.774 37.762 8.520 1.00 31.58 ? ? ? ? ? 52 LEU A CA 1 ATOM 372 C C . LEU A 1 73 ? -4.868 39.153 7.893 1.00 30.35 ? ? ? ? ? 52 LEU A C 1 ATOM 373 O O . LEU A 1 73 ? -4.331 40.123 8.429 1.00 31.74 ? ? ? ? ? 52 LEU A O 1 ATOM 374 C CB . LEU A 1 73 ? -3.340 37.216 8.386 1.00 33.11 ? ? ? ? ? 52 LEU A CB 1 ATOM 375 C CG . LEU A 1 73 ? -3.074 35.922 9.161 1.00 33.68 ? ? ? ? ? 52 LEU A CG 1 ATOM 376 C CD1 . LEU A 1 73 ? -1.701 35.375 8.818 1.00 35.10 ? ? ? ? ? 52 LEU A CD1 1 ATOM 377 C CD2 . LEU A 1 73 ? -3.185 36.181 10.649 1.00 35.72 ? ? ? ? ? 52 LEU A CD2 1 ATOM 378 N N . GLY A 1 74 ? -5.562 39.252 6.760 1.00 28.85 ? ? ? ? ? 53 GLY A N 1 ATOM 379 C CA . GLY A 1 74 ? -5.725 40.537 6.106 1.00 26.78 ? ? ? ? ? 53 GLY A CA 1 ATOM 380 C C . GLY A 1 74 ? -4.760 40.727 4.957 1.00 26.61 ? ? ? ? ? 53 GLY A C 1 ATOM 381 O O . GLY A 1 74 ? -4.845 41.696 4.199 1.00 26.00 ? ? ? ? ? 53 GLY A O 1 ATOM 382 N N . ALA A 1 75 ? -3.834 39.784 4.825 1.00 26.93 ? ? ? ? ? 54 ALA A N 1 ATOM 383 C CA . ALA A 1 75 ? -2.841 39.836 3.757 1.00 26.61 ? ? ? ? ? 54 ALA A CA 1 ATOM 384 C C . ALA A 1 75 ? -3.304 39.007 2.562 1.00 25.97 ? ? ? ? ? 54 ALA A C 1 ATOM 385 O O . ALA A 1 75 ? -3.913 37.963 2.727 1.00 26.81 ? ? ? ? ? 54 ALA A O 1 ATOM 386 C CB . ALA A 1 75 ? -1.520 39.284 4.274 1.00 25.56 ? ? ? ? ? 54 ALA A CB 1 ATOM 387 N N . VAL A 1 76 ? -3.001 39.479 1.362 1.00 25.31 ? ? ? ? ? 55 VAL A N 1 ATOM 388 C CA . VAL A 1 76 ? -3.327 38.753 0.148 1.00 26.33 ? ? ? ? ? 55 VAL A CA 1 ATOM 389 C C . VAL A 1 76 ? -2.257 37.657 -0.052 1.00 28.31 ? ? ? ? ? 55 VAL A C 1 ATOM 390 O O . VAL A 1 76 ? -1.075 37.869 0.239 1.00 27.56 ? ? ? ? ? 55 VAL A O 1 ATOM 391 C CB . VAL A 1 76 ? -3.293 39.700 -1.066 1.00 28.26 ? ? ? ? ? 55 VAL A CB 1 ATOM 392 C CG1 . VAL A 1 76 ? -3.312 38.911 -2.367 1.00 29.14 ? ? ? ? ? 55 VAL A CG1 1 ATOM 393 C CG2 . VAL A 1 76 ? -4.470 40.654 -1.002 1.00 28.39 ? ? ? ? ? 55 VAL A CG2 1 ATOM 394 N N . ALA A 1 77 ? -2.675 36.501 -0.551 1.00 26.27 ? ? ? ? ? 56 ALA A N 1 ATOM 395 C CA . ALA A 1 77 ? -1.759 35.394 -0.819 1.00 25.69 ? ? ? ? ? 56 ALA A CA 1 ATOM 396 C C . ALA A 1 77 ? -1.820 35.035 -2.307 1.00 28.85 ? ? ? ? ? 56 ALA A C 1 ATOM 397 O O . ALA A 1 77 ? -2.901 35.086 -2.918 1.00 27.75 ? ? ? ? ? 56 ALA A O 1 ATOM 398 C CB . ALA A 1 77 ? -2.157 34.178 0.017 1.00 24.92 ? ? ? ? ? 56 ALA A CB 1 ATOM 399 N N . VAL A 1 78 ? -0.669 34.700 -2.900 1.00 26.38 ? ? ? ? ? 57 VAL A N 1 ATOM 400 C CA . VAL A 1 78 ? -0.623 34.292 -4.304 1.00 25.60 ? ? ? ? ? 57 VAL A CA 1 ATOM 401 C C . VAL A 1 78 ? 0.250 33.033 -4.423 1.00 28.63 ? ? ? ? ? 57 VAL A C 1 ATOM 402 O O . VAL A 1 78 ? 1.006 32.713 -3.499 1.00 26.83 ? ? ? ? ? 57 VAL A O 1 ATOM 403 C CB . VAL A 1 78 ? -0.032 35.409 -5.223 1.00 26.29 ? ? ? ? ? 57 VAL A CB 1 ATOM 404 C CG1 . VAL A 1 78 ? -0.839 36.694 -5.063 1.00 25.99 ? ? ? ? ? 57 VAL A CG1 1 ATOM 405 C CG2 . VAL A 1 78 ? 1.455 35.650 -4.886 1.00 25.70 ? ? ? ? ? 57 VAL A CG2 1 ATOM 406 N N . ASP A 1 79 ? 0.122 32.307 -5.534 1.00 29.35 ? ? ? ? ? 58 ASP A N 1 ATOM 407 C CA . ASP A 1 79 ? 0.942 31.117 -5.776 1.00 33.33 ? ? ? ? ? 58 ASP A CA 1 ATOM 408 C C . ASP A 1 79 ? 1.834 31.454 -6.959 1.00 34.24 ? ? ? ? ? 58 ASP A C 1 ATOM 409 O O . ASP A 1 79 ? 1.454 32.259 -7.811 1.00 33.39 ? ? ? ? ? 58 ASP A O 1 ATOM 410 C CB . ASP A 1 79 ? 0.091 29.889 -6.107 1.00 35.66 ? ? ? ? ? 58 ASP A CB 1 ATOM 411 C CG . ASP A 1 79 ? -0.716 29.400 -4.915 1.00 39.42 ? ? ? ? ? 58 ASP A CG 1 ATOM 412 O OD1 . ASP A 1 79 ? -0.249 29.553 -3.762 1.00 37.59 ? ? ? ? ? 58 ASP A OD1 1 ATOM 413 O OD2 . ASP A 1 79 ? -1.814 28.844 -5.138 1.00 41.91 ? ? ? ? ? 58 ASP A OD2 1 ATOM 414 N N . THR A 1 80 ? 3.013 30.846 -7.022 1.00 35.55 ? ? ? ? ? 59 THR A N 1 ATOM 415 C CA . THR A 1 80 ? 3.948 31.169 -8.093 1.00 37.55 ? ? ? ? ? 59 THR A CA 1 ATOM 416 C C . THR A 1 80 ? 4.111 30.127 -9.187 1.00 40.37 ? ? ? ? ? 59 THR A C 1 ATOM 417 O O . THR A 1 80 ? 4.934 30.300 -10.089 1.00 42.92 ? ? ? ? ? 59 THR A O 1 ATOM 418 C CB . THR A 1 80 ? 5.347 31.484 -7.525 1.00 36.00 ? ? ? ? ? 59 THR A CB 1 ATOM 419 O OG1 . THR A 1 80 ? 5.821 30.363 -6.774 1.00 32.81 ? ? ? ? ? 59 THR A OG1 1 ATOM 420 C CG2 . THR A 1 80 ? 5.289 32.687 -6.622 1.00 34.29 ? ? ? ? ? 59 THR A CG2 1 ATOM 421 N N . GLY A 1 81 ? 3.350 29.045 -9.114 1.00 41.82 ? ? ? ? ? 60 GLY A N 1 ATOM 422 C CA . GLY A 1 81 ? 3.448 28.033 -10.151 1.00 43.51 ? ? ? ? ? 60 GLY A CA 1 ATOM 423 C C . GLY A 1 81 ? 4.502 26.972 -9.912 1.00 44.17 ? ? ? ? ? 60 GLY A C 1 ATOM 424 O O . GLY A 1 81 ? 4.784 26.608 -8.771 1.00 43.15 ? ? ? ? ? 60 GLY A O 1 ATOM 425 N N . ILE A 1 82 ? 5.079 26.474 -11.002 1.00 44.91 ? ? ? ? ? 61 ILE A N 1 ATOM 426 C CA . ILE A 1 82 ? 6.096 25.428 -10.937 1.00 46.51 ? ? ? ? ? 61 ILE A CA 1 ATOM 427 C C . ILE A 1 82 ? 7.379 25.885 -10.251 1.00 44.41 ? ? ? ? ? 61 ILE A C 1 ATOM 428 O O . ILE A 1 82 ? 8.072 25.093 -9.614 1.00 44.63 ? ? ? ? ? 61 ILE A O 1 ATOM 429 C CB . ILE A 1 82 ? 6.425 24.909 -12.349 1.00 48.25 ? ? ? ? ? 61 ILE A CB 1 ATOM 430 C CG1 . ILE A 1 82 ? 5.154 24.326 -12.973 1.00 51.52 ? ? ? ? ? 61 ILE A CG1 1 ATOM 431 C CG2 . ILE A 1 82 ? 7.522 23.858 -12.281 1.00 49.76 ? ? ? ? ? 61 ILE A CG2 1 ATOM 432 C CD1 . ILE A 1 82 ? 5.301 23.934 -14.432 1.00 54.09 ? ? ? ? ? 61 ILE A CD1 1 ATOM 433 N N . PHE A 1 83 ? 7.691 27.168 -10.375 1.00 42.84 ? ? ? ? ? 62 PHE A N 1 ATOM 434 C CA . PHE A 1 83 ? 8.888 27.711 -9.751 1.00 39.60 ? ? ? ? ? 62 PHE A CA 1 ATOM 435 C C . PHE A 1 83 ? 8.566 28.289 -8.385 1.00 37.63 ? ? ? ? ? 62 PHE A C 1 ATOM 436 O O . PHE A 1 83 ? 7.923 29.319 -8.290 1.00 35.92 ? ? ? ? ? 62 PHE A O 1 ATOM 437 C CB . PHE A 1 83 ? 9.486 28.792 -10.646 1.00 41.76 ? ? ? ? ? 62 PHE A CB 1 ATOM 438 C CG . PHE A 1 83 ? 10.235 28.245 -11.828 1.00 43.75 ? ? ? ? ? 62 PHE A CG 1 ATOM 439 C CD1 . PHE A 1 83 ? 11.481 27.637 -11.656 1.00 44.46 ? ? ? ? ? 62 PHE A CD1 1 ATOM 440 C CD2 . PHE A 1 83 ? 9.700 28.334 -13.107 1.00 44.17 ? ? ? ? ? 62 PHE A CD2 1 ATOM 441 C CE1 . PHE A 1 83 ? 12.182 27.128 -12.746 1.00 46.09 ? ? ? ? ? 62 PHE A CE1 1 ATOM 442 C CE2 . PHE A 1 83 ? 10.387 27.831 -14.198 1.00 46.01 ? ? ? ? ? 62 PHE A CE2 1 ATOM 443 C CZ . PHE A 1 83 ? 11.632 27.225 -14.021 1.00 47.02 ? ? ? ? ? 62 PHE A CZ 1 ATOM 444 N N . THR A 1 84 ? 9.019 27.620 -7.332 1.00 35.17 ? ? ? ? ? 63 THR A N 1 ATOM 445 C CA . THR A 1 84 ? 8.778 28.075 -5.968 1.00 35.72 ? ? ? ? ? 63 THR A CA 1 ATOM 446 C C . THR A 1 84 ? 10.093 28.414 -5.270 1.00 35.47 ? ? ? ? ? 63 THR A C 1 ATOM 447 O O . THR A 1 84 ? 10.175 28.442 -4.039 1.00 35.31 ? ? ? ? ? 63 THR A O 1 ATOM 448 C CB . THR A 1 84 ? 8.026 27.007 -5.157 1.00 36.12 ? ? ? ? ? 63 THR A CB 1 ATOM 449 O OG1 . THR A 1 84 ? 8.785 25.790 -5.134 1.00 36.29 ? ? ? ? ? 63 THR A OG1 1 ATOM 450 C CG2 . THR A 1 84 ? 6.660 26.734 -5.793 1.00 38.39 ? ? ? ? ? 63 THR A CG2 1 ATOM 451 N N . GLY A 1 85 ? 11.118 28.663 -6.082 1.00 33.73 ? ? ? ? ? 64 GLY A N 1 ATOM 452 C CA . GLY A 1 85 ? 12.434 29.021 -5.582 1.00 33.60 ? ? ? ? ? 64 GLY A CA 1 ATOM 453 C C . GLY A 1 85 ? 13.221 29.561 -6.764 1.00 32.55 ? ? ? ? ? 64 GLY A C 1 ATOM 454 O O . GLY A 1 85 ? 12.706 29.568 -7.889 1.00 30.68 ? ? ? ? ? 64 GLY A O 1 ATOM 455 N N . ARG A 1 86 ? 14.451 30.020 -6.533 1.00 30.71 ? ? ? ? ? 65 ARG A N 1 ATOM 456 C CA . ARG A 1 86 ? 15.282 30.541 -7.621 1.00 29.70 ? ? ? ? ? 65 ARG A CA 1 ATOM 457 C C . ARG A 1 86 ? 15.670 29.429 -8.587 1.00 29.38 ? ? ? ? ? 65 ARG A C 1 ATOM 458 O O . ARG A 1 86 ? 15.650 28.255 -8.226 1.00 27.52 ? ? ? ? ? 65 ARG A O 1 ATOM 459 C CB . ARG A 1 86 ? 16.575 31.170 -7.072 1.00 30.06 ? ? ? ? ? 65 ARG A CB 1 ATOM 460 C CG . ARG A 1 86 ? 16.410 32.574 -6.535 1.00 33.58 ? ? ? ? ? 65 ARG A CG 1 ATOM 461 C CD . ARG A 1 86 ? 17.733 33.130 -5.993 1.00 34.16 ? ? ? ? ? 65 ARG A CD 1 ATOM 462 N NE . ARG A 1 86 ? 18.207 32.339 -4.865 1.00 36.29 ? ? ? ? ? 65 ARG A NE 1 ATOM 463 C CZ . ARG A 1 86 ? 19.161 31.411 -4.933 1.00 33.64 ? ? ? ? ? 65 ARG A CZ 1 ATOM 464 N NH1 . ARG A 1 86 ? 19.776 31.147 -6.079 1.00 35.03 ? ? ? ? ? 65 ARG A NH1 1 ATOM 465 N NH2 . ARG A 1 86 ? 19.478 30.721 -3.851 1.00 34.92 ? ? ? ? ? 65 ARG A NH2 1 ATOM 466 N N . SER A 1 87 ? 16.032 29.806 -9.808 1.00 29.75 ? ? ? ? ? 66 SER A N 1 ATOM 467 C CA . SER A 1 87 ? 16.453 28.822 -10.803 1.00 30.88 ? ? ? ? ? 66 SER A CA 1 ATOM 468 C C . SER A 1 87 ? 17.849 29.238 -11.266 1.00 29.31 ? ? ? ? ? 66 SER A C 1 ATOM 469 O O . SER A 1 87 ? 18.015 29.861 -12.318 1.00 28.13 ? ? ? ? ? 66 SER A O 1 ATOM 470 C CB . SER A 1 87 ? 15.491 28.798 -11.991 1.00 33.39 ? ? ? ? ? 66 SER A CB 1 ATOM 471 O OG . SER A 1 87 ? 15.816 27.715 -12.855 1.00 38.23 ? ? ? ? ? 66 SER A OG 1 ATOM 472 N N . PRO A 1 88 ? 18.871 28.918 -10.461 1.00 29.34 ? ? ? ? ? 67 PRO A N 1 ATOM 473 C CA . PRO A 1 88 ? 20.248 29.280 -10.816 1.00 30.57 ? ? ? ? ? 67 PRO A CA 1 ATOM 474 C C . PRO A 1 88 ? 20.752 28.691 -12.150 1.00 32.43 ? ? ? ? ? 67 PRO A C 1 ATOM 475 O O . PRO A 1 88 ? 21.581 29.298 -12.837 1.00 31.71 ? ? ? ? ? 67 PRO A O 1 ATOM 476 C CB . PRO A 1 88 ? 21.056 28.810 -9.596 1.00 30.89 ? ? ? ? ? 67 PRO A CB 1 ATOM 477 C CG . PRO A 1 88 ? 20.209 27.688 -9.012 1.00 31.70 ? ? ? ? ? 67 PRO A CG 1 ATOM 478 C CD . PRO A 1 88 ? 18.807 28.199 -9.172 1.00 29.43 ? ? ? ? ? 67 PRO A CD 1 ATOM 479 N N . LYS A 1 89 ? 20.240 27.526 -12.529 1.00 33.56 ? ? ? ? ? 68 LYS A N 1 ATOM 480 C CA . LYS A 1 89 ? 20.677 26.905 -13.772 1.00 34.66 ? ? ? ? ? 68 LYS A CA 1 ATOM 481 C C . LYS A 1 89 ? 20.208 27.691 -14.979 1.00 34.60 ? ? ? ? ? 68 LYS A C 1 ATOM 482 O O . LYS A 1 89 ? 20.717 27.506 -16.088 1.00 33.93 ? ? ? ? ? 68 LYS A O 1 ATOM 483 C CB . LYS A 1 89 ? 20.163 25.468 -13.865 1.00 37.85 ? ? ? ? ? 68 LYS A CB 1 ATOM 484 C CG . LYS A 1 89 ? 20.709 24.559 -12.781 1.00 41.80 ? ? ? ? ? 68 LYS A CG 1 ATOM 485 C CD . LYS A 1 89 ? 20.361 23.106 -13.056 1.00 47.66 ? ? ? ? ? 68 LYS A CD 1 ATOM 486 C CE . LYS A 1 89 ? 21.033 22.179 -12.040 1.00 48.84 ? ? ? ? ? 68 LYS A CE 1 ATOM 487 N NZ . LYS A 1 89 ? 20.982 20.736 -12.459 1.00 52.93 ? ? ? ? ? 68 LYS A NZ 1 ATOM 488 N N . ASP A 1 90 ? 19.250 28.581 -14.762 1.00 30.91 ? ? ? ? ? 69 ASP A N 1 ATOM 489 C CA . ASP A 1 90 ? 18.699 29.390 -15.848 1.00 31.85 ? ? ? ? ? 69 ASP A CA 1 ATOM 490 C C . ASP A 1 90 ? 19.189 30.835 -15.796 1.00 29.86 ? ? ? ? ? 69 ASP A C 1 ATOM 491 O O . ASP A 1 90 ? 18.642 31.706 -16.476 1.00 30.78 ? ? ? ? ? 69 ASP A O 1 ATOM 492 C CB . ASP A 1 90 ? 17.158 29.369 -15.798 1.00 31.31 ? ? ? ? ? 69 ASP A CB 1 ATOM 493 C CG . ASP A 1 90 ? 16.568 27.993 -16.121 1.00 35.94 ? ? ? ? ? 69 ASP A CG 1 ATOM 494 O OD1 . ASP A 1 90 ? 17.018 27.378 -17.117 1.00 35.17 ? ? ? ? ? 69 ASP A OD1 1 ATOM 495 O OD2 . ASP A 1 90 ? 15.647 27.530 -15.392 1.00 34.83 ? ? ? ? ? 69 ASP A OD2 1 ATOM 496 N N . LYS A 1 91 ? 20.214 31.084 -14.983 1.00 30.58 ? ? ? ? ? 70 LYS A N 1 ATOM 497 C CA . LYS A 1 91 ? 20.775 32.427 -14.827 1.00 30.27 ? ? ? ? ? 70 LYS A CA 1 ATOM 498 C C . LYS A 1 91 ? 21.948 32.662 -15.767 1.00 30.24 ? ? ? ? ? 70 LYS A C 1 ATOM 499 O O . LYS A 1 91 ? 22.851 31.832 -15.840 1.00 30.39 ? ? ? ? ? 70 LYS A O 1 ATOM 500 C CB . LYS A 1 91 ? 21.248 32.625 -13.386 1.00 31.19 ? ? ? ? ? 70 LYS A CB 1 ATOM 501 C CG . LYS A 1 91 ? 21.982 33.944 -13.156 1.00 30.84 ? ? ? ? ? 70 LYS A CG 1 ATOM 502 C CD . LYS A 1 91 ? 22.323 34.094 -11.669 1.00 32.95 ? ? ? ? ? 70 LYS A CD 1 ATOM 503 C CE . LYS A 1 91 ? 23.185 35.310 -11.378 1.00 32.34 ? ? ? ? ? 70 LYS A CE 1 ATOM 504 N NZ . LYS A 1 91 ? 23.442 35.411 -9.908 1.00 32.23 ? ? ? ? ? 70 LYS A NZ 1 ATOM 505 N N . TYR A 1 92 ? 21.940 33.795 -16.466 1.00 30.76 ? ? ? ? ? 71 TYR A N 1 ATOM 506 C CA . TYR A 1 92 ? 23.011 34.124 -17.412 1.00 31.18 ? ? ? ? ? 71 TYR A CA 1 ATOM 507 C C . TYR A 1 92 ? 23.358 35.602 -17.368 1.00 31.49 ? ? ? ? ? 71 TYR A C 1 ATOM 508 O O . TYR A 1 92 ? 22.510 36.438 -17.056 1.00 32.02 ? ? ? ? ? 71 TYR A O 1 ATOM 509 C CB . TYR A 1 92 ? 22.585 33.793 -18.858 1.00 32.00 ? ? ? ? ? 71 TYR A CB 1 ATOM 510 C CG . TYR A 1 92 ? 22.308 32.334 -19.128 1.00 31.35 ? ? ? ? ? 71 TYR A CG 1 ATOM 511 C CD1 . TYR A 1 92 ? 23.335 31.462 -19.482 1.00 34.10 ? ? ? ? ? 71 TYR A CD1 1 ATOM 512 C CD2 . TYR A 1 92 ? 21.022 31.816 -18.991 1.00 31.87 ? ? ? ? ? 71 TYR A CD2 1 ATOM 513 C CE1 . TYR A 1 92 ? 23.085 30.103 -19.687 1.00 34.68 ? ? ? ? ? 71 TYR A CE1 1 ATOM 514 C CE2 . TYR A 1 92 ? 20.759 30.463 -19.190 1.00 31.60 ? ? ? ? ? 71 TYR A CE2 1 ATOM 515 C CZ . TYR A 1 92 ? 21.792 29.614 -19.535 1.00 33.99 ? ? ? ? ? 71 TYR A CZ 1 ATOM 516 O OH . TYR A 1 92 ? 21.538 28.270 -19.712 1.00 34.24 ? ? ? ? ? 71 TYR A OH 1 ATOM 517 N N . ILE A 1 93 ? 24.609 35.912 -17.700 1.00 29.99 ? ? ? ? ? 72 ILE A N 1 ATOM 518 C CA . ILE A 1 93 ? 25.077 37.284 -17.774 1.00 31.37 ? ? ? ? ? 72 ILE A CA 1 ATOM 519 C C . ILE A 1 93 ? 25.722 37.444 -19.159 1.00 33.04 ? ? ? ? ? 72 ILE A C 1 ATOM 520 O O . ILE A 1 93 ? 26.598 36.657 -19.548 1.00 32.38 ? ? ? ? ? 72 ILE A O 1 ATOM 521 C CB . ILE A 1 93 ? 26.116 37.603 -16.676 1.00 29.54 ? ? ? ? ? 72 ILE A CB 1 ATOM 522 C CG1 . ILE A 1 93 ? 25.465 37.447 -15.291 1.00 31.42 ? ? ? ? ? 72 ILE A CG1 1 ATOM 523 C CG2 . ILE A 1 93 ? 26.666 39.016 -16.876 1.00 26.66 ? ? ? ? ? 72 ILE A CG2 1 ATOM 524 C CD1 . ILE A 1 93 ? 26.442 37.590 -14.115 1.00 27.11 ? ? ? ? ? 72 ILE A CD1 1 ATOM 525 N N . VAL A 1 94 ? 25.271 38.445 -19.908 1.00 33.91 ? ? ? ? ? 73 VAL A N 1 ATOM 526 C CA . VAL A 1 94 ? 25.793 38.680 -21.247 1.00 36.07 ? ? ? ? ? 73 VAL A CA 1 ATOM 527 C C . VAL A 1 94 ? 27.283 38.977 -21.222 1.00 37.62 ? ? ? ? ? 73 VAL A C 1 ATOM 528 O O . VAL A 1 94 ? 27.749 39.818 -20.458 1.00 36.72 ? ? ? ? ? 73 VAL A O 1 ATOM 529 C CB . VAL A 1 94 ? 25.056 39.847 -21.939 1.00 35.97 ? ? ? ? ? 73 VAL A CB 1 ATOM 530 C CG1 . VAL A 1 94 ? 25.614 40.053 -23.343 1.00 35.73 ? ? ? ? ? 73 VAL A CG1 1 ATOM 531 C CG2 . VAL A 1 94 ? 23.565 39.542 -22.017 1.00 36.28 ? ? ? ? ? 73 VAL A CG2 1 ATOM 532 N N . CYS A 1 95 ? 28.031 38.257 -22.051 1.00 39.38 ? ? ? ? ? 74 CYS A N 1 ATOM 533 C CA . CYS A 1 95 ? 29.467 38.459 -22.141 1.00 41.44 ? ? ? ? ? 74 CYS A CA 1 ATOM 534 C C . CYS A 1 95 ? 29.694 39.478 -23.240 1.00 42.42 ? ? ? ? ? 74 CYS A C 1 ATOM 535 O O . CYS A 1 95 ? 29.301 39.255 -24.381 1.00 42.93 ? ? ? ? ? 74 CYS A O 1 ATOM 536 C CB . CYS A 1 95 ? 30.178 37.144 -22.488 1.00 43.44 ? ? ? ? ? 74 CYS A CB 1 ATOM 537 S SG . CYS A 1 95 ? 32.004 37.243 -22.516 1.00 47.78 ? ? ? ? ? 74 CYS A SG 1 ATOM 538 N N . ASP A 1 96 ? 30.284 40.612 -22.888 1.00 42.79 ? ? ? ? ? 75 ASP A N 1 ATOM 539 C CA . ASP A 1 96 ? 30.587 41.661 -23.857 1.00 43.79 ? ? ? ? ? 75 ASP A CA 1 ATOM 540 C C . ASP A 1 96 ? 31.855 42.388 -23.428 1.00 44.76 ? ? ? ? ? 75 ASP A C 1 ATOM 541 O O . ASP A 1 96 ? 32.563 41.934 -22.529 1.00 43.38 ? ? ? ? ? 75 ASP A O 1 ATOM 542 C CB . ASP A 1 96 ? 29.421 42.660 -24.009 1.00 43.36 ? ? ? ? ? 75 ASP A CB 1 ATOM 543 C CG . ASP A 1 96 ? 28.974 43.275 -22.685 1.00 44.83 ? ? ? ? ? 75 ASP A CG 1 ATOM 544 O OD1 . ASP A 1 96 ? 29.836 43.596 -21.835 1.00 42.72 ? ? ? ? ? 75 ASP A OD1 1 ATOM 545 O OD2 . ASP A 1 96 ? 27.746 43.455 -22.503 1.00 43.33 ? ? ? ? ? 75 ASP A OD2 1 ATOM 546 N N . GLU A 1 97 ? 32.145 43.512 -24.069 1.00 45.36 ? ? ? ? ? 76 GLU A N 1 ATOM 547 C CA . GLU A 1 97 ? 33.344 44.272 -23.750 1.00 47.31 ? ? ? ? ? 76 GLU A CA 1 ATOM 548 C C . GLU A 1 97 ? 33.383 44.765 -22.309 1.00 47.41 ? ? ? ? ? 76 GLU A C 1 ATOM 549 O O . GLU A 1 97 ? 34.455 44.912 -21.726 1.00 47.92 ? ? ? ? ? 76 GLU A O 1 ATOM 550 C CB . GLU A 1 97 ? 33.477 45.449 -24.713 1.00 49.33 ? ? ? ? ? 76 GLU A CB 1 ATOM 551 C CG . GLU A 1 97 ? 33.556 45.008 -26.167 1.00 55.17 ? ? ? ? ? 76 GLU A CG 1 ATOM 552 C CD . GLU A 1 97 ? 34.745 44.089 -26.437 1.00 57.89 ? ? ? ? ? 76 GLU A CD 1 ATOM 553 O OE1 . GLU A 1 97 ? 35.898 44.563 -26.294 1.00 60.19 ? ? ? ? ? 76 GLU A OE1 1 ATOM 554 O OE2 . GLU A 1 97 ? 34.527 42.899 -26.790 1.00 58.79 ? ? ? ? ? 76 GLU A OE2 1 ATOM 555 N N . THR A 1 98 ? 32.218 45.017 -21.730 1.00 46.59 ? ? ? ? ? 77 THR A N 1 ATOM 556 C CA . THR A 1 98 ? 32.161 45.484 -20.350 1.00 45.40 ? ? ? ? ? 77 THR A CA 1 ATOM 557 C C . THR A 1 98 ? 32.425 44.346 -19.359 1.00 43.02 ? ? ? ? ? 77 THR A C 1 ATOM 558 O O . THR A 1 98 ? 33.176 44.504 -18.396 1.00 44.65 ? ? ? ? ? 77 THR A O 1 ATOM 559 C CB . THR A 1 98 ? 30.766 46.086 -20.021 1.00 46.53 ? ? ? ? ? 77 THR A CB 1 ATOM 560 O OG1 . THR A 1 98 ? 30.531 47.242 -20.837 1.00 47.48 ? ? ? ? ? 77 THR A OG1 1 ATOM 561 C CG2 . THR A 1 98 ? 30.679 46.476 -18.538 1.00 46.63 ? ? ? ? ? 77 THR A CG2 1 ATOM 562 N N . THR A 1 99 ? 31.828 43.190 -19.615 1.00 40.04 ? ? ? ? ? 78 THR A N 1 ATOM 563 C CA . THR A 1 99 ? 31.933 42.062 -18.698 1.00 36.51 ? ? ? ? ? 78 THR A CA 1 ATOM 564 C C . THR A 1 99 ? 32.969 40.973 -18.926 1.00 37.54 ? ? ? ? ? 78 THR A C 1 ATOM 565 O O . THR A 1 99 ? 33.236 40.181 -18.014 1.00 34.62 ? ? ? ? ? 78 THR A O 1 ATOM 566 C CB . THR A 1 99 ? 30.572 41.367 -18.582 1.00 36.06 ? ? ? ? ? 78 THR A CB 1 ATOM 567 O OG1 . THR A 1 99 ? 30.236 40.754 -19.836 1.00 33.42 ? ? ? ? ? 78 THR A OG1 1 ATOM 568 C CG2 . THR A 1 99 ? 29.495 42.384 -18.222 1.00 32.55 ? ? ? ? ? 78 THR A CG2 1 ATOM 569 N N . LYS A 1 100 ? 33.557 40.922 -20.119 1.00 36.80 ? ? ? ? ? 79 LYS A N 1 ATOM 570 C CA . LYS A 1 100 ? 34.526 39.874 -20.434 1.00 37.24 ? ? ? ? ? 79 LYS A CA 1 ATOM 571 C C . LYS A 1 100 ? 35.609 39.707 -19.362 1.00 34.66 ? ? ? ? ? 79 LYS A C 1 ATOM 572 O O . LYS A 1 100 ? 35.852 38.590 -18.887 1.00 36.76 ? ? ? ? ? 79 LYS A O 1 ATOM 573 C CB . LYS A 1 100 ? 35.178 40.148 -21.801 1.00 39.23 ? ? ? ? ? 79 LYS A CB 1 ATOM 574 C CG . LYS A 1 100 ? 36.117 39.042 -22.292 1.00 43.38 ? ? ? ? ? 79 LYS A CG 1 ATOM 575 C CD . LYS A 1 100 ? 35.766 38.629 -23.737 1.00 47.69 ? ? ? ? ? 79 LYS A CD 1 ATOM 576 C CE . LYS A 1 100 ? 36.795 37.666 -24.350 1.00 49.93 ? ? ? ? ? 79 LYS A CE 1 ATOM 577 N NZ . LYS A 1 100 ? 38.166 38.265 -24.531 1.00 51.93 ? ? ? ? ? 79 LYS A NZ 1 ATOM 578 N N . ASP A 1 101 ? 36.245 40.807 -18.980 1.00 34.90 ? ? ? ? ? 80 ASP A N 1 ATOM 579 C CA . ASP A 1 101 ? 37.309 40.768 -17.973 1.00 36.10 ? ? ? ? ? 80 ASP A CA 1 ATOM 580 C C . ASP A 1 101 ? 36.937 41.269 -16.585 1.00 35.68 ? ? ? ? ? 80 ASP A C 1 ATOM 581 O O . ASP A 1 101 ? 37.827 41.454 -15.746 1.00 34.32 ? ? ? ? ? 80 ASP A O 1 ATOM 582 C CB . ASP A 1 101 ? 38.520 41.581 -18.431 1.00 39.77 ? ? ? ? ? 80 ASP A CB 1 ATOM 583 C CG . ASP A 1 101 ? 39.084 41.097 -19.735 1.00 42.33 ? ? ? ? ? 80 ASP A CG 1 ATOM 584 O OD1 . ASP A 1 101 ? 39.365 39.883 -19.841 1.00 44.38 ? ? ? ? ? 80 ASP A OD1 1 ATOM 585 O OD2 . ASP A 1 101 ? 39.246 41.936 -20.649 1.00 45.69 ? ? ? ? ? 80 ASP A OD2 1 ATOM 586 N N . THR A 1 102 ? 35.653 41.495 -16.320 1.00 32.28 ? ? ? ? ? 81 THR A N 1 ATOM 587 C CA . THR A 1 102 ? 35.276 41.983 -14.995 1.00 31.91 ? ? ? ? ? 81 THR A CA 1 ATOM 588 C C . THR A 1 102 ? 34.414 41.013 -14.189 1.00 30.90 ? ? ? ? ? 81 THR A C 1 ATOM 589 O O . THR A 1 102 ? 34.526 40.960 -12.963 1.00 31.43 ? ? ? ? ? 81 THR A O 1 ATOM 590 C CB . THR A 1 102 ? 34.567 43.316 -15.100 1.00 31.86 ? ? ? ? ? 81 THR A CB 1 ATOM 591 O OG1 . THR A 1 102 ? 33.369 43.162 -15.873 1.00 29.36 ? ? ? ? ? 81 THR A OG1 1 ATOM 592 C CG2 . THR A 1 102 ? 35.488 44.334 -15.770 1.00 32.95 ? ? ? ? ? 81 THR A CG2 1 ATOM 593 N N . VAL A 1 103 ? 33.583 40.231 -14.877 1.00 29.26 ? ? ? ? ? 82 VAL A N 1 ATOM 594 C CA . VAL A 1 103 ? 32.707 39.258 -14.214 1.00 29.71 ? ? ? ? ? 82 VAL A CA 1 ATOM 595 C C . VAL A 1 103 ? 33.444 37.982 -13.845 1.00 30.90 ? ? ? ? ? 82 VAL A C 1 ATOM 596 O O . VAL A 1 103 ? 34.341 37.545 -14.568 1.00 31.83 ? ? ? ? ? 82 VAL A O 1 ATOM 597 C CB . VAL A 1 103 ? 31.504 38.898 -15.116 1.00 28.12 ? ? ? ? ? 82 VAL A CB 1 ATOM 598 C CG1 . VAL A 1 103 ? 30.737 37.701 -14.556 1.00 27.79 ? ? ? ? ? 82 VAL A CG1 1 ATOM 599 C CG2 . VAL A 1 103 ? 30.578 40.091 -15.213 1.00 28.52 ? ? ? ? ? 82 VAL A CG2 1 ATOM 600 N N . TRP A 1 104 ? 33.072 37.392 -12.711 1.00 30.74 ? ? ? ? ? 83 TRP A N 1 ATOM 601 C CA . TRP A 1 104 ? 33.686 36.155 -12.246 1.00 31.20 ? ? ? ? ? 83 TRP A CA 1 ATOM 602 C C . TRP A 1 104 ? 32.928 35.010 -12.910 1.00 31.76 ? ? ? ? ? 83 TRP A C 1 ATOM 603 O O . TRP A 1 104 ? 32.003 34.438 -12.333 1.00 30.69 ? ? ? ? ? 83 TRP A O 1 ATOM 604 C CB . TRP A 1 104 ? 33.588 36.063 -10.713 1.00 30.47 ? ? ? ? ? 83 TRP A CB 1 ATOM 605 C CG . TRP A 1 104 ? 34.119 34.768 -10.128 1.00 28.95 ? ? ? ? ? 83 TRP A CG 1 ATOM 606 C CD1 . TRP A 1 104 ? 35.293 34.123 -10.459 1.00 27.95 ? ? ? ? ? 83 TRP A CD1 1 ATOM 607 C CD2 . TRP A 1 104 ? 33.506 33.981 -9.101 1.00 27.27 ? ? ? ? ? 83 TRP A CD2 1 ATOM 608 N NE1 . TRP A 1 104 ? 35.431 32.986 -9.703 1.00 26.34 ? ? ? ? ? 83 TRP A NE1 1 ATOM 609 C CE2 . TRP A 1 104 ? 34.350 32.870 -8.860 1.00 26.72 ? ? ? ? ? 83 TRP A CE2 1 ATOM 610 C CE3 . TRP A 1 104 ? 32.319 34.102 -8.357 1.00 28.52 ? ? ? ? ? 83 TRP A CE3 1 ATOM 611 C CZ2 . TRP A 1 104 ? 34.051 31.886 -7.904 1.00 27.70 ? ? ? ? ? 83 TRP A CZ2 1 ATOM 612 C CZ3 . TRP A 1 104 ? 32.018 33.117 -7.402 1.00 28.32 ? ? ? ? ? 83 TRP A CZ3 1 ATOM 613 C CH2 . TRP A 1 104 ? 32.885 32.021 -7.189 1.00 26.82 ? ? ? ? ? 83 TRP A CH2 1 ATOM 614 N N . TRP A 1 105 ? 33.327 34.692 -14.139 1.00 32.35 ? ? ? ? ? 84 TRP A N 1 ATOM 615 C CA . TRP A 1 105 ? 32.679 33.647 -14.923 1.00 31.92 ? ? ? ? ? 84 TRP A CA 1 ATOM 616 C C . TRP A 1 105 ? 32.850 32.240 -14.365 1.00 32.07 ? ? ? ? ? 84 TRP A C 1 ATOM 617 O O . TRP A 1 105 ? 33.909 31.882 -13.831 1.00 31.49 ? ? ? ? ? 84 TRP A O 1 ATOM 618 C CB . TRP A 1 105 ? 33.205 33.664 -16.368 1.00 32.74 ? ? ? ? ? 84 TRP A CB 1 ATOM 619 C CG . TRP A 1 105 ? 32.993 34.959 -17.066 1.00 32.37 ? ? ? ? ? 84 TRP A CG 1 ATOM 620 C CD1 . TRP A 1 105 ? 33.940 35.892 -17.382 1.00 32.08 ? ? ? ? ? 84 TRP A CD1 1 ATOM 621 C CD2 . TRP A 1 105 ? 31.737 35.492 -17.502 1.00 30.93 ? ? ? ? ? 84 TRP A CD2 1 ATOM 622 N NE1 . TRP A 1 105 ? 33.342 36.980 -17.988 1.00 31.51 ? ? ? ? ? 84 TRP A NE1 1 ATOM 623 C CE2 . TRP A 1 105 ? 31.992 36.755 -18.072 1.00 29.97 ? ? ? ? ? 84 TRP A CE2 1 ATOM 624 C CE3 . TRP A 1 105 ? 30.415 35.020 -17.460 1.00 31.08 ? ? ? ? ? 84 TRP A CE3 1 ATOM 625 C CZ2 . TRP A 1 105 ? 30.976 37.560 -18.599 1.00 31.78 ? ? ? ? ? 84 TRP A CZ2 1 ATOM 626 C CZ3 . TRP A 1 105 ? 29.404 35.823 -17.983 1.00 30.90 ? ? ? ? ? 84 TRP A CZ3 1 ATOM 627 C CH2 . TRP A 1 105 ? 29.692 37.077 -18.544 1.00 31.15 ? ? ? ? ? 84 TRP A CH2 1 ATOM 628 N N . ASN A 1 106 ? 31.790 31.447 -14.482 1.00 31.81 ? ? ? ? ? 85 ASN A N 1 ATOM 629 C CA . ASN A 1 106 ? 31.821 30.058 -14.046 1.00 34.33 ? ? ? ? ? 85 ASN A CA 1 ATOM 630 C C . ASN A 1 106 ? 33.025 29.426 -14.775 1.00 33.89 ? ? ? ? ? 85 ASN A C 1 ATOM 631 O O . ASN A 1 106 ? 33.285 29.761 -15.923 1.00 32.69 ? ? ? ? ? 85 ASN A O 1 ATOM 632 C CB . ASN A 1 106 ? 30.507 29.378 -14.464 1.00 33.78 ? ? ? ? ? 85 ASN A CB 1 ATOM 633 C CG . ASN A 1 106 ? 30.538 27.874 -14.301 1.00 35.64 ? ? ? ? ? 85 ASN A CG 1 ATOM 634 O OD1 . ASN A 1 106 ? 30.798 27.352 -13.219 1.00 34.53 ? ? ? ? ? 85 ASN A OD1 1 ATOM 635 N ND2 . ASN A 1 106 ? 30.251 27.162 -15.388 1.00 38.53 ? ? ? ? ? 85 ASN A ND2 1 ATOM 636 N N . SER A 1 107 ? 33.766 28.544 -14.113 1.00 36.94 ? ? ? ? ? 86 SER A N 1 ATOM 637 C CA . SER A 1 107 ? 34.929 27.913 -14.749 1.00 39.03 ? ? ? ? ? 86 SER A CA 1 ATOM 638 C C . SER A 1 107 ? 35.190 26.563 -14.114 1.00 40.64 ? ? ? ? ? 86 SER A C 1 ATOM 639 O O . SER A 1 107 ? 34.564 26.218 -13.113 1.00 39.87 ? ? ? ? ? 86 SER A O 1 ATOM 640 C CB . SER A 1 107 ? 36.185 28.787 -14.591 1.00 39.92 ? ? ? ? ? 86 SER A CB 1 ATOM 641 O OG . SER A 1 107 ? 36.681 28.762 -13.257 1.00 38.74 ? ? ? ? ? 86 SER A OG 1 ATOM 642 N N . GLU A 1 108 ? 36.109 25.795 -14.698 1.00 43.61 ? ? ? ? ? 87 GLU A N 1 ATOM 643 C CA . GLU A 1 108 ? 36.452 24.483 -14.149 1.00 44.72 ? ? ? ? ? 87 GLU A CA 1 ATOM 644 C C . GLU A 1 108 ? 37.051 24.698 -12.765 1.00 43.80 ? ? ? ? ? 87 GLU A C 1 ATOM 645 O O . GLU A 1 108 ? 36.786 23.934 -11.825 1.00 42.95 ? ? ? ? ? 87 GLU A O 1 ATOM 646 C CB . GLU A 1 108 ? 37.483 23.776 -15.038 1.00 49.70 ? ? ? ? ? 87 GLU A CB 1 ATOM 647 C CG . GLU A 1 108 ? 36.987 23.432 -16.446 1.00 55.01 ? ? ? ? ? 87 GLU A CG 1 ATOM 648 C CD . GLU A 1 108 ? 35.952 22.312 -16.462 1.00 57.74 ? ? ? ? ? 87 GLU A CD 1 ATOM 649 O OE1 . GLU A 1 108 ? 36.284 21.171 -16.055 1.00 59.11 ? ? ? ? ? 87 GLU A OE1 1 ATOM 650 O OE2 . GLU A 1 108 ? 34.804 22.574 -16.887 1.00 59.83 ? ? ? ? ? 87 GLU A OE2 1 ATOM 651 N N . ALA A 1 109 ? 37.852 25.756 -12.653 1.00 41.78 ? ? ? ? ? 88 ALA A N 1 ATOM 652 C CA . ALA A 1 109 ? 38.524 26.108 -11.403 1.00 41.96 ? ? ? ? ? 88 ALA A CA 1 ATOM 653 C C . ALA A 1 109 ? 37.561 26.280 -10.226 1.00 40.23 ? ? ? ? ? 88 ALA A C 1 ATOM 654 O O . ALA A 1 109 ? 37.833 25.812 -9.122 1.00 39.76 ? ? ? ? ? 88 ALA A O 1 ATOM 655 C CB . ALA A 1 109 ? 39.343 27.391 -11.597 1.00 43.78 ? ? ? ? ? 88 ALA A CB 1 ATOM 656 N N . ALA A 1 110 ? 36.437 26.946 -10.474 1.00 38.55 ? ? ? ? ? 90 ALA A N 1 ATOM 657 C CA . ALA A 1 110 ? 35.440 27.196 -9.437 1.00 36.78 ? ? ? ? ? 90 ALA A CA 1 ATOM 658 C C . ALA A 1 110 ? 34.074 27.412 -10.079 1.00 35.08 ? ? ? ? ? 90 ALA A C 1 ATOM 659 O O . ALA A 1 110 ? 33.850 28.395 -10.782 1.00 35.06 ? ? ? ? ? 90 ALA A O 1 ATOM 660 C CB . ALA A 1 110 ? 35.831 28.427 -8.626 1.00 35.59 ? ? ? ? ? 90 ALA A CB 1 ATOM 661 N N . LYS A 1 111 ? 33.170 26.481 -9.824 1.00 34.62 ? ? ? ? ? 91 LYS A N 1 ATOM 662 C CA . LYS A 1 111 ? 31.818 26.541 -10.365 1.00 35.65 ? ? ? ? ? 91 LYS A CA 1 ATOM 663 C C . LYS A 1 111 ? 30.951 27.632 -9.718 1.00 34.11 ? ? ? ? ? 91 LYS A C 1 ATOM 664 O O . LYS A 1 111 ? 30.987 27.818 -8.506 1.00 31.30 ? ? ? ? ? 91 LYS A O 1 ATOM 665 C CB . LYS A 1 111 ? 31.135 25.186 -10.157 1.00 37.86 ? ? ? ? ? 91 LYS A CB 1 ATOM 666 C CG . LYS A 1 111 ? 29.698 25.135 -10.634 1.00 42.59 ? ? ? ? ? 91 LYS A CG 1 ATOM 667 C CD . LYS A 1 111 ? 28.885 24.158 -9.801 1.00 46.78 ? ? ? ? ? 91 LYS A CD 1 ATOM 668 C CE . LYS A 1 111 ? 27.410 24.141 -10.229 1.00 49.37 ? ? ? ? ? 91 LYS A CE 1 ATOM 669 N NZ . LYS A 1 111 ? 27.252 23.589 -11.608 1.00 50.99 ? ? ? ? ? 91 LYS A NZ 1 ATOM 670 N N . ASN A 1 112 ? 30.191 28.353 -10.538 1.00 33.47 ? ? ? ? ? 92 ASN A N 1 ATOM 671 C CA . ASN A 1 112 ? 29.258 29.368 -10.055 1.00 31.80 ? ? ? ? ? 92 ASN A CA 1 ATOM 672 C C . ASN A 1 112 ? 28.167 29.494 -11.112 1.00 32.34 ? ? ? ? ? 92 ASN A C 1 ATOM 673 O O . ASN A 1 112 ? 28.222 28.814 -12.140 1.00 33.93 ? ? ? ? ? 92 ASN A O 1 ATOM 674 C CB . ASN A 1 112 ? 29.933 30.726 -9.783 1.00 30.23 ? ? ? ? ? 92 ASN A CB 1 ATOM 675 C CG . ASN A 1 112 ? 30.581 31.340 -11.014 1.00 31.79 ? ? ? ? ? 92 ASN A CG 1 ATOM 676 O OD1 . ASN A 1 112 ? 29.964 31.465 -12.081 1.00 30.84 ? ? ? ? ? 92 ASN A OD1 1 ATOM 677 N ND2 . ASN A 1 112 ? 31.834 31.767 -10.857 1.00 33.24 ? ? ? ? ? 92 ASN A ND2 1 ATOM 678 N N . ASP A 1 113 ? 27.180 30.352 -10.879 1.00 31.74 ? ? ? ? ? 93 ASP A N 1 ATOM 679 C CA . ASP A 1 113 ? 26.084 30.478 -11.831 1.00 31.88 ? ? ? ? ? 93 ASP A CA 1 ATOM 680 C C . ASP A 1 113 ? 26.219 31.588 -12.847 1.00 31.28 ? ? ? ? ? 93 ASP A C 1 ATOM 681 O O . ASP A 1 113 ? 25.263 31.884 -13.567 1.00 31.84 ? ? ? ? ? 93 ASP A O 1 ATOM 682 C CB . ASP A 1 113 ? 24.756 30.609 -11.082 1.00 31.77 ? ? ? ? ? 93 ASP A CB 1 ATOM 683 C CG . ASP A 1 113 ? 24.513 29.442 -10.129 1.00 34.53 ? ? ? ? ? 93 ASP A CG 1 ATOM 684 O OD1 . ASP A 1 113 ? 24.629 28.277 -10.579 1.00 31.43 ? ? ? ? ? 93 ASP A OD1 1 ATOM 685 O OD2 . ASP A 1 113 ? 24.208 29.692 -8.938 1.00 34.61 ? ? ? ? ? 93 ASP A OD2 1 ATOM 686 N N . ASN A 1 114 ? 27.399 32.201 -12.912 1.00 30.02 ? ? ? ? ? 94 ASN A N 1 ATOM 687 C CA . ASN A 1 114 ? 27.633 33.260 -13.882 1.00 30.86 ? ? ? ? ? 94 ASN A CA 1 ATOM 688 C C . ASN A 1 114 ? 28.010 32.640 -15.235 1.00 31.05 ? ? ? ? ? 94 ASN A C 1 ATOM 689 O O . ASN A 1 114 ? 29.192 32.530 -15.587 1.00 29.67 ? ? ? ? ? 94 ASN A O 1 ATOM 690 C CB . ASN A 1 114 ? 28.737 34.205 -13.396 1.00 29.07 ? ? ? ? ? 94 ASN A CB 1 ATOM 691 C CG . ASN A 1 114 ? 28.404 34.848 -12.063 1.00 30.99 ? ? ? ? ? 94 ASN A CG 1 ATOM 692 O OD1 . ASN A 1 114 ? 27.230 35.087 -11.747 1.00 28.45 ? ? ? ? ? 94 ASN A OD1 1 ATOM 693 N ND2 . ASN A 1 114 ? 29.432 35.149 -11.281 1.00 32.55 ? ? ? ? ? 94 ASN A ND2 1 ATOM 694 N N . LYS A 1 115 ? 26.983 32.221 -15.971 1.00 32.75 ? ? ? ? ? 95 LYS A N 1 ATOM 695 C CA . LYS A 1 115 ? 27.155 31.601 -17.284 1.00 33.67 ? ? ? ? ? 95 LYS A CA 1 ATOM 696 C C . LYS A 1 115 ? 27.019 32.677 -18.351 1.00 33.82 ? ? ? ? ? 95 LYS A C 1 ATOM 697 O O . LYS A 1 115 ? 26.049 33.427 -18.367 1.00 33.13 ? ? ? ? ? 95 LYS A O 1 ATOM 698 C CB . LYS A 1 115 ? 26.106 30.505 -17.493 1.00 34.40 ? ? ? ? ? 95 LYS A CB 1 ATOM 699 C CG . LYS A 1 115 ? 26.225 29.346 -16.518 1.00 36.41 ? ? ? ? ? 95 LYS A CG 1 ATOM 700 C CD . LYS A 1 115 ? 25.146 28.300 -16.758 1.00 35.53 ? ? ? ? ? 95 LYS A CD 1 ATOM 701 C CE . LYS A 1 115 ? 23.763 28.844 -16.435 1.00 35.02 ? ? ? ? ? 95 LYS A CE 1 ATOM 702 N NZ . LYS A 1 115 ? 23.639 29.272 -15.006 1.00 33.81 ? ? ? ? ? 95 LYS A NZ 1 ATOM 703 N N . PRO A 1 116 ? 28.002 32.766 -19.259 1.00 34.73 ? ? ? ? ? 96 PRO A N 1 ATOM 704 C CA . PRO A 1 116 ? 27.966 33.772 -20.318 1.00 35.93 ? ? ? ? ? 96 PRO A CA 1 ATOM 705 C C . PRO A 1 116 ? 26.875 33.540 -21.360 1.00 36.68 ? ? ? ? ? 96 PRO A C 1 ATOM 706 O O . PRO A 1 116 ? 26.478 32.404 -21.625 1.00 38.27 ? ? ? ? ? 96 PRO A O 1 ATOM 707 C CB . PRO A 1 116 ? 29.377 33.700 -20.900 1.00 36.28 ? ? ? ? ? 96 PRO A CB 1 ATOM 708 C CG . PRO A 1 116 ? 29.720 32.264 -20.748 1.00 36.43 ? ? ? ? ? 96 PRO A CG 1 ATOM 709 C CD . PRO A 1 116 ? 29.217 31.939 -19.357 1.00 35.00 ? ? ? ? ? 96 PRO A CD 1 ATOM 710 N N . MET A 1 117 ? 26.382 34.635 -21.921 1.00 36.93 ? ? ? ? ? 97 MET A N 1 ATOM 711 C CA . MET A 1 117 ? 25.348 34.590 -22.950 1.00 37.71 ? ? ? ? ? 97 MET A CA 1 ATOM 712 C C . MET A 1 117 ? 25.830 35.451 -24.103 1.00 38.09 ? ? ? ? ? 97 MET A C 1 ATOM 713 O O . MET A 1 117 ? 26.383 36.528 -23.884 1.00 37.02 ? ? ? ? ? 97 MET A O 1 ATOM 714 C CB . MET A 1 117 ? 24.023 35.144 -22.409 1.00 35.46 ? ? ? ? ? 97 MET A CB 1 ATOM 715 C CG . MET A 1 117 ? 22.917 35.248 -23.442 1.00 34.82 ? ? ? ? ? 97 MET A CG 1 ATOM 716 S SD . MET A 1 117 ? 21.306 35.640 -22.697 1.00 35.37 ? ? ? ? ? 97 MET A SD 1 ATOM 717 C CE . MET A 1 117 ? 20.799 34.115 -22.138 1.00 30.36 ? ? ? ? ? 97 MET A CE 1 ATOM 718 N N . THR A 1 118 ? 25.622 34.982 -25.329 1.00 39.48 ? ? ? ? ? 98 THR A N 1 ATOM 719 C CA . THR A 1 118 ? 26.051 35.739 -26.505 1.00 42.78 ? ? ? ? ? 98 THR A CA 1 ATOM 720 C C . THR A 1 118 ? 25.134 36.935 -26.696 1.00 43.91 ? ? ? ? ? 98 THR A C 1 ATOM 721 O O . THR A 1 118 ? 24.008 36.958 -26.193 1.00 43.60 ? ? ? ? ? 98 THR A O 1 ATOM 722 C CB . THR A 1 118 ? 25.980 34.883 -27.794 1.00 42.67 ? ? ? ? ? 98 THR A CB 1 ATOM 723 O OG1 . THR A 1 118 ? 24.613 34.556 -28.069 1.00 41.89 ? ? ? ? ? 98 THR A OG1 1 ATOM 724 C CG2 . THR A 1 118 ? 26.778 33.592 -27.629 1.00 44.12 ? ? ? ? ? 98 THR A CG2 1 ATOM 725 N N . GLN A 1 119 ? 25.607 37.927 -27.438 1.00 45.35 ? ? ? ? ? 99 GLN A N 1 ATOM 726 C CA . GLN A 1 119 ? 24.792 39.108 -27.678 1.00 47.42 ? ? ? ? ? 99 GLN A CA 1 ATOM 727 C C . GLN A 1 119 ? 23.611 38.757 -28.583 1.00 47.71 ? ? ? ? ? 99 GLN A C 1 ATOM 728 O O . GLN A 1 119 ? 22.554 39.389 -28.506 1.00 46.76 ? ? ? ? ? 99 GLN A O 1 ATOM 729 C CB . GLN A 1 119 ? 25.616 40.213 -28.331 1.00 49.52 ? ? ? ? ? 99 GLN A CB 1 ATOM 730 C CG . GLN A 1 119 ? 24.963 41.583 -28.210 1.00 53.52 ? ? ? ? ? 99 GLN A CG 1 ATOM 731 C CD . GLN A 1 119 ? 25.315 42.278 -26.908 1.00 55.43 ? ? ? ? ? 99 GLN A CD 1 ATOM 732 O OE1 . GLN A 1 119 ? 24.497 43.007 -26.333 1.00 56.99 ? ? ? ? ? 99 GLN A OE1 1 ATOM 733 N NE2 . GLN A 1 119 ? 26.547 42.070 -26.443 1.00 56.76 ? ? ? ? ? 99 GLN A NE2 1 ATOM 734 N N . GLU A 1 120 ? 23.793 37.747 -29.432 1.00 47.03 ? ? ? ? ? 100 GLU A N 1 ATOM 735 C CA . GLU A 1 120 ? 22.736 37.335 -30.344 1.00 47.63 ? ? ? ? ? 100 GLU A CA 1 ATOM 736 C C . GLU A 1 120 ? 21.584 36.700 -29.583 1.00 45.78 ? ? ? ? ? 100 GLU A C 1 ATOM 737 O O . GLU A 1 120 ? 20.420 37.009 -29.842 1.00 45.79 ? ? ? ? ? 100 GLU A O 1 ATOM 738 C CB . GLU A 1 120 ? 23.261 36.340 -31.388 1.00 50.42 ? ? ? ? ? 100 GLU A CB 1 ATOM 739 C CG . GLU A 1 120 ? 22.264 36.097 -32.525 1.00 54.39 ? ? ? ? ? 100 GLU A CG 1 ATOM 740 C CD . GLU A 1 120 ? 22.724 35.041 -33.520 1.00 58.17 ? ? ? ? ? 100 GLU A CD 1 ATOM 741 O OE1 . GLU A 1 120 ? 23.935 35.000 -33.840 1.00 58.76 ? ? ? ? ? 100 GLU A OE1 1 ATOM 742 O OE2 . GLU A 1 120 ? 21.867 34.262 -33.996 1.00 59.89 ? ? ? ? ? 100 GLU A OE2 1 ATOM 743 N N . THR A 1 121 ? 21.904 35.807 -28.652 1.00 43.46 ? ? ? ? ? 101 THR A N 1 ATOM 744 C CA . THR A 1 121 ? 20.866 35.150 -27.868 1.00 42.13 ? ? ? ? ? 101 THR A CA 1 ATOM 745 C C . THR A 1 121 ? 20.166 36.183 -26.982 1.00 41.24 ? ? ? ? ? 101 THR A C 1 ATOM 746 O O . THR A 1 121 ? 18.941 36.150 -26.826 1.00 40.19 ? ? ? ? ? 101 THR A O 1 ATOM 747 C CB . THR A 1 121 ? 21.451 34.014 -27.005 1.00 42.71 ? ? ? ? ? 101 THR A CB 1 ATOM 748 O OG1 . THR A 1 121 ? 21.930 32.967 -27.859 1.00 42.49 ? ? ? ? ? 101 THR A OG1 1 ATOM 749 C CG2 . THR A 1 121 ? 20.390 33.452 -26.070 1.00 42.58 ? ? ? ? ? 101 THR A CG2 1 ATOM 750 N N . TRP A 1 122 ? 20.938 37.114 -26.421 1.00 39.49 ? ? ? ? ? 102 TRP A N 1 ATOM 751 C CA . TRP A 1 122 ? 20.352 38.153 -25.576 1.00 37.47 ? ? ? ? ? 102 TRP A CA 1 ATOM 752 C C . TRP A 1 122 ? 19.293 38.930 -26.356 1.00 39.27 ? ? ? ? ? 102 TRP A C 1 ATOM 753 O O . TRP A 1 122 ? 18.165 39.140 -25.880 1.00 37.75 ? ? ? ? ? 102 TRP A O 1 ATOM 754 C CB . TRP A 1 122 ? 21.434 39.117 -25.072 1.00 35.72 ? ? ? ? ? 102 TRP A CB 1 ATOM 755 C CG . TRP A 1 122 ? 20.864 40.384 -24.511 1.00 34.22 ? ? ? ? ? 102 TRP A CG 1 ATOM 756 C CD1 . TRP A 1 122 ? 20.711 41.580 -25.169 1.00 36.39 ? ? ? ? ? 102 TRP A CD1 1 ATOM 757 C CD2 . TRP A 1 122 ? 20.263 40.558 -23.221 1.00 35.72 ? ? ? ? ? 102 TRP A CD2 1 ATOM 758 N NE1 . TRP A 1 122 ? 20.042 42.480 -24.373 1.00 36.10 ? ? ? ? ? 102 TRP A NE1 1 ATOM 759 C CE2 . TRP A 1 122 ? 19.754 41.881 -23.172 1.00 36.54 ? ? ? ? ? 102 TRP A CE2 1 ATOM 760 C CE3 . TRP A 1 122 ? 20.100 39.726 -22.102 1.00 35.11 ? ? ? ? ? 102 TRP A CE3 1 ATOM 761 C CZ2 . TRP A 1 122 ? 19.091 42.389 -22.044 1.00 35.57 ? ? ? ? ? 102 TRP A CZ2 1 ATOM 762 C CZ3 . TRP A 1 122 ? 19.441 40.234 -20.976 1.00 33.73 ? ? ? ? ? 102 TRP A CZ3 1 ATOM 763 C CH2 . TRP A 1 122 ? 18.946 41.551 -20.959 1.00 35.61 ? ? ? ? ? 102 TRP A CH2 1 ATOM 764 N N . LYS A 1 123 ? 19.661 39.353 -27.558 1.00 39.57 ? ? ? ? ? 103 LYS A N 1 ATOM 765 C CA . LYS A 1 123 ? 18.749 40.104 -28.406 1.00 42.30 ? ? ? ? ? 103 LYS A CA 1 ATOM 766 C C . LYS A 1 123 ? 17.455 39.319 -28.640 1.00 41.98 ? ? ? ? ? 103 LYS A C 1 ATOM 767 O O . LYS A 1 123 ? 16.361 39.866 -28.532 1.00 41.97 ? ? ? ? ? 103 LYS A O 1 ATOM 768 C CB . LYS A 1 123 ? 19.423 40.420 -29.739 1.00 44.42 ? ? ? ? ? 103 LYS A CB 1 ATOM 769 C CG . LYS A 1 123 ? 18.647 41.410 -30.591 1.00 49.22 ? ? ? ? ? 103 LYS A CG 1 ATOM 770 C CD . LYS A 1 123 ? 19.384 41.699 -31.889 1.00 51.38 ? ? ? ? ? 103 LYS A CD 1 ATOM 771 C CE . LYS A 1 123 ? 18.680 42.783 -32.685 1.00 55.09 ? ? ? ? ? 103 LYS A CE 1 ATOM 772 N NZ . LYS A 1 123 ? 17.255 42.422 -32.953 1.00 55.96 ? ? ? ? ? 103 LYS A NZ 1 ATOM 773 N N . SER A 1 124 ? 17.581 38.032 -28.944 1.00 43.05 ? ? ? ? ? 104 SER A N 1 ATOM 774 C CA . SER A 1 124 ? 16.405 37.209 -29.175 1.00 43.93 ? ? ? ? ? 104 SER A CA 1 ATOM 775 C C . SER A 1 124 ? 15.522 37.215 -27.940 1.00 44.06 ? ? ? ? ? 104 SER A C 1 ATOM 776 O O . SER A 1 124 ? 14.314 37.426 -28.034 1.00 43.75 ? ? ? ? ? 104 SER A O 1 ATOM 777 C CB . SER A 1 124 ? 16.816 35.771 -29.511 1.00 46.23 ? ? ? ? ? 104 SER A CB 1 ATOM 778 O OG . SER A 1 124 ? 17.568 35.732 -30.716 1.00 48.26 ? ? ? ? ? 104 SER A OG 1 ATOM 779 N N . LEU A 1 125 ? 16.127 36.989 -26.775 1.00 43.62 ? ? ? ? ? 105 LEU A N 1 ATOM 780 C CA . LEU A 1 125 ? 15.374 36.961 -25.527 1.00 41.98 ? ? ? ? ? 105 LEU A CA 1 ATOM 781 C C . LEU A 1 125 ? 14.731 38.309 -25.233 1.00 42.04 ? ? ? ? ? 105 LEU A C 1 ATOM 782 O O . LEU A 1 125 ? 13.595 38.369 -24.772 1.00 39.61 ? ? ? ? ? 105 LEU A O 1 ATOM 783 C CB . LEU A 1 125 ? 16.279 36.548 -24.359 1.00 39.91 ? ? ? ? ? 105 LEU A CB 1 ATOM 784 C CG . LEU A 1 125 ? 16.834 35.117 -24.435 1.00 39.75 ? ? ? ? ? 105 LEU A CG 1 ATOM 785 C CD1 . LEU A 1 125 ? 17.777 34.875 -23.260 1.00 38.42 ? ? ? ? ? 105 LEU A CD1 1 ATOM 786 C CD2 . LEU A 1 125 ? 15.686 34.098 -24.427 1.00 37.72 ? ? ? ? ? 105 LEU A CD2 1 ATOM 787 N N . ARG A 1 126 ? 15.442 39.394 -25.511 1.00 42.80 ? ? ? ? ? 106 ARG A N 1 ATOM 788 C CA . ARG A 1 126 ? 14.877 40.699 -25.236 1.00 45.67 ? ? ? ? ? 106 ARG A CA 1 ATOM 789 C C . ARG A 1 126 ? 13.641 40.921 -26.106 1.00 47.01 ? ? ? ? ? 106 ARG A C 1 ATOM 790 O O . ARG A 1 126 ? 12.626 41.432 -25.640 1.00 46.12 ? ? ? ? ? 106 ARG A O 1 ATOM 791 C CB . ARG A 1 126 ? 15.900 41.808 -25.481 1.00 46.87 ? ? ? ? ? 106 ARG A CB 1 ATOM 792 C CG . ARG A 1 126 ? 15.595 43.024 -24.627 1.00 51.61 ? ? ? ? ? 106 ARG A CG 1 ATOM 793 C CD . ARG A 1 126 ? 15.730 44.333 -25.364 1.00 54.23 ? ? ? ? ? 106 ARG A CD 1 ATOM 794 N NE . ARG A 1 126 ? 17.094 44.833 -25.360 1.00 57.44 ? ? ? ? ? 106 ARG A NE 1 ATOM 795 C CZ . ARG A 1 126 ? 17.405 46.104 -25.580 1.00 59.63 ? ? ? ? ? 106 ARG A CZ 1 ATOM 796 N NH1 . ARG A 1 126 ? 16.439 46.987 -25.819 1.00 61.00 ? ? ? ? ? 106 ARG A NH1 1 ATOM 797 N NH2 . ARG A 1 126 ? 18.672 46.499 -25.551 1.00 59.32 ? ? ? ? ? 106 ARG A NH2 1 ATOM 798 N N . GLU A 1 127 ? 13.727 40.518 -27.370 1.00 47.88 ? ? ? ? ? 107 GLU A N 1 ATOM 799 C CA . GLU A 1 127 ? 12.601 40.676 -28.281 1.00 48.95 ? ? ? ? ? 107 GLU A CA 1 ATOM 800 C C . GLU A 1 127 ? 11.434 39.807 -27.822 1.00 47.68 ? ? ? ? ? 107 GLU A C 1 ATOM 801 O O . GLU A 1 127 ? 10.279 40.226 -27.877 1.00 48.97 ? ? ? ? ? 107 GLU A O 1 ATOM 802 C CB . GLU A 1 127 ? 13.013 40.284 -29.698 1.00 51.02 ? ? ? ? ? 107 GLU A CB 1 ATOM 803 C CG . GLU A 1 127 ? 14.233 41.031 -30.199 1.00 54.23 ? ? ? ? ? 107 GLU A CG 1 ATOM 804 C CD . GLU A 1 127 ? 14.595 40.661 -31.621 1.00 56.42 ? ? ? ? ? 107 GLU A CD 1 ATOM 805 O OE1 . GLU A 1 127 ? 14.662 39.446 -31.936 1.00 58.23 ? ? ? ? ? 107 GLU A OE1 1 ATOM 806 O OE2 . GLU A 1 127 ? 14.818 41.593 -32.419 1.00 58.86 ? ? ? ? ? 107 GLU A OE2 1 ATOM 807 N N . LEU A 1 128 ? 11.746 38.594 -27.374 1.00 46.34 ? ? ? ? ? 108 LEU A N 1 ATOM 808 C CA . LEU A 1 128 ? 10.728 37.663 -26.895 1.00 44.90 ? ? ? ? ? 108 LEU A CA 1 ATOM 809 C C . LEU A 1 128 ? 9.943 38.311 -25.749 1.00 42.97 ? ? ? ? ? 108 LEU A C 1 ATOM 810 O O . LEU A 1 128 ? 8.708 38.309 -25.737 1.00 42.53 ? ? ? ? ? 108 LEU A O 1 ATOM 811 C CB . LEU A 1 128 ? 11.393 36.377 -26.387 1.00 46.94 ? ? ? ? ? 108 LEU A CB 1 ATOM 812 C CG . LEU A 1 128 ? 10.563 35.094 -26.215 1.00 50.57 ? ? ? ? ? 108 LEU A CG 1 ATOM 813 C CD1 . LEU A 1 128 ? 11.266 34.187 -25.214 1.00 50.17 ? ? ? ? ? 108 LEU A CD1 1 ATOM 814 C CD2 . LEU A 1 128 ? 9.157 35.406 -25.729 1.00 51.41 ? ? ? ? ? 108 LEU A CD2 1 ATOM 815 N N . VAL A 1 129 ? 10.669 38.848 -24.774 1.00 41.57 ? ? ? ? ? 109 VAL A N 1 ATOM 816 C CA . VAL A 1 129 ? 10.038 39.485 -23.623 1.00 37.67 ? ? ? ? ? 109 VAL A CA 1 ATOM 817 C C . VAL A 1 129 ? 9.296 40.763 -24.030 1.00 37.92 ? ? ? ? ? 109 VAL A C 1 ATOM 818 O O . VAL A 1 129 ? 8.196 41.031 -23.535 1.00 37.80 ? ? ? ? ? 109 VAL A O 1 ATOM 819 C CB . VAL A 1 129 ? 11.088 39.828 -22.523 1.00 37.96 ? ? ? ? ? 109 VAL A CB 1 ATOM 820 C CG1 . VAL A 1 129 ? 10.435 40.651 -21.424 1.00 35.06 ? ? ? ? ? 109 VAL A CG1 1 ATOM 821 C CG2 . VAL A 1 129 ? 11.675 38.542 -21.935 1.00 33.78 ? ? ? ? ? 109 VAL A CG2 1 ATOM 822 N N . ALA A 1 130 ? 9.895 41.549 -24.922 1.00 38.13 ? ? ? ? ? 110 ALA A N 1 ATOM 823 C CA . ALA A 1 130 ? 9.268 42.791 -25.376 1.00 38.84 ? ? ? ? ? 110 ALA A CA 1 ATOM 824 C C . ALA A 1 130 ? 7.932 42.495 -26.054 1.00 39.40 ? ? ? ? ? 110 ALA A C 1 ATOM 825 O O . ALA A 1 130 ? 6.967 43.246 -25.902 1.00 38.93 ? ? ? ? ? 110 ALA A O 1 ATOM 826 C CB . ALA A 1 130 ? 10.186 43.525 -26.340 1.00 39.13 ? ? ? ? ? 110 ALA A CB 1 ATOM 827 N N . LYS A 1 131 ? 7.895 41.393 -26.796 1.00 38.85 ? ? ? ? ? 111 LYS A N 1 ATOM 828 C CA . LYS A 1 131 ? 6.694 40.964 -27.507 1.00 39.65 ? ? ? ? ? 111 LYS A CA 1 ATOM 829 C C . LYS A 1 131 ? 5.617 40.534 -26.510 1.00 39.84 ? ? ? ? ? 111 LYS A C 1 ATOM 830 O O . LYS A 1 131 ? 4.438 40.874 -26.662 1.00 38.91 ? ? ? ? ? 111 LYS A O 1 ATOM 831 C CB . LYS A 1 131 ? 7.040 39.806 -28.442 1.00 39.54 ? ? ? ? ? 111 LYS A CB 1 ATOM 832 N N . GLN A 1 132 ? 6.031 39.790 -25.484 1.00 40.25 ? ? ? ? ? 112 GLN A N 1 ATOM 833 C CA . GLN A 1 132 ? 5.120 39.313 -24.442 1.00 40.05 ? ? ? ? ? 112 GLN A CA 1 ATOM 834 C C . GLN A 1 132 ? 4.457 40.459 -23.659 1.00 40.81 ? ? ? ? ? 112 GLN A C 1 ATOM 835 O O . GLN A 1 132 ? 3.349 40.309 -23.147 1.00 41.01 ? ? ? ? ? 112 GLN A O 1 ATOM 836 C CB . GLN A 1 132 ? 5.881 38.403 -23.472 1.00 40.77 ? ? ? ? ? 112 GLN A CB 1 ATOM 837 C CG . GLN A 1 132 ? 5.060 37.877 -22.307 1.00 40.67 ? ? ? ? ? 112 GLN A CG 1 ATOM 838 C CD . GLN A 1 132 ? 3.915 36.991 -22.757 1.00 43.46 ? ? ? ? ? 112 GLN A CD 1 ATOM 839 O OE1 . GLN A 1 132 ? 4.088 36.125 -23.619 1.00 41.84 ? ? ? ? ? 112 GLN A OE1 1 ATOM 840 N NE2 . GLN A 1 132 ? 2.740 37.191 -22.167 1.00 41.58 ? ? ? ? ? 112 GLN A NE2 1 ATOM 841 N N . LEU A 1 133 ? 5.131 41.602 -23.569 1.00 39.30 ? ? ? ? ? 113 LEU A N 1 ATOM 842 C CA . LEU A 1 133 ? 4.591 42.740 -22.827 1.00 39.70 ? ? ? ? ? 113 LEU A CA 1 ATOM 843 C C . LEU A 1 133 ? 4.019 43.822 -23.739 1.00 41.24 ? ? ? ? ? 113 LEU A C 1 ATOM 844 O O . LEU A 1 133 ? 3.715 44.935 -23.287 1.00 41.49 ? ? ? ? ? 113 LEU A O 1 ATOM 845 C CB . LEU A 1 133 ? 5.678 43.342 -21.931 1.00 38.94 ? ? ? ? ? 113 LEU A CB 1 ATOM 846 C CG . LEU A 1 133 ? 6.267 42.356 -20.922 1.00 36.92 ? ? ? ? ? 113 LEU A CG 1 ATOM 847 C CD1 . LEU A 1 133 ? 7.447 43.025 -20.205 1.00 37.83 ? ? ? ? ? 113 LEU A CD1 1 ATOM 848 C CD2 . LEU A 1 133 ? 5.184 41.917 -19.929 1.00 36.74 ? ? ? ? ? 113 LEU A CD2 1 ATOM 849 N N . SER A 1 134 ? 3.859 43.482 -25.020 1.00 41.46 ? ? ? ? ? 114 SER A N 1 ATOM 850 C CA . SER A 1 134 ? 3.314 44.413 -25.999 1.00 41.41 ? ? ? ? ? 114 SER A CA 1 ATOM 851 C C . SER A 1 134 ? 1.800 44.239 -26.134 1.00 42.39 ? ? ? ? ? 114 SER A C 1 ATOM 852 O O . SER A 1 134 ? 1.273 43.146 -25.927 1.00 42.13 ? ? ? ? ? 114 SER A O 1 ATOM 853 C CB . SER A 1 134 ? 3.985 44.200 -27.363 1.00 42.00 ? ? ? ? ? 114 SER A CB 1 ATOM 854 O OG . SER A 1 134 ? 5.347 44.618 -27.359 1.00 41.24 ? ? ? ? ? 114 SER A OG 1 ATOM 855 N N . GLY A 1 135 ? 1.121 45.331 -26.479 1.00 44.15 ? ? ? ? ? 115 GLY A N 1 ATOM 856 C CA . GLY A 1 135 ? -0.320 45.312 -26.655 1.00 45.54 ? ? ? ? ? 115 GLY A CA 1 ATOM 857 C C . GLY A 1 135 ? -1.081 44.980 -25.392 1.00 47.23 ? ? ? ? ? 115 GLY A C 1 ATOM 858 O O . GLY A 1 135 ? -2.213 44.500 -25.460 1.00 47.89 ? ? ? ? ? 115 GLY A O 1 ATOM 859 N N . LYS A 1 136 ? -0.475 45.236 -24.237 1.00 47.52 ? ? ? ? ? 116 LYS A N 1 ATOM 860 C CA . LYS A 1 136 ? -1.126 44.934 -22.968 1.00 47.39 ? ? ? ? ? 116 LYS A CA 1 ATOM 861 C C . LYS A 1 136 ? -1.161 46.091 -21.990 1.00 46.05 ? ? ? ? ? 116 LYS A C 1 ATOM 862 O O . LYS A 1 136 ? -0.541 47.136 -22.204 1.00 46.12 ? ? ? ? ? 116 LYS A O 1 ATOM 863 C CB . LYS A 1 136 ? -0.429 43.766 -22.280 1.00 48.98 ? ? ? ? ? 116 LYS A CB 1 ATOM 864 C CG . LYS A 1 136 ? -0.380 42.529 -23.115 1.00 50.92 ? ? ? ? ? 116 LYS A CG 1 ATOM 865 C CD . LYS A 1 136 ? 0.249 41.399 -22.357 1.00 49.28 ? ? ? ? ? 116 LYS A CD 1 ATOM 866 C CE . LYS A 1 136 ? 0.209 40.139 -23.182 1.00 49.06 ? ? ? ? ? 116 LYS A CE 1 ATOM 867 N NZ . LYS A 1 136 ? 0.768 39.008 -22.414 1.00 48.34 ? ? ? ? ? 116 LYS A NZ 1 ATOM 868 N N . ARG A 1 137 ? -1.922 45.876 -20.921 1.00 44.27 ? ? ? ? ? 117 ARG A N 1 ATOM 869 C CA . ARG A 1 137 ? -2.048 46.828 -19.827 1.00 42.32 ? ? ? ? ? 117 ARG A CA 1 ATOM 870 C C . ARG A 1 137 ? -0.871 46.390 -18.963 1.00 40.73 ? ? ? ? ? 117 ARG A C 1 ATOM 871 O O . ARG A 1 137 ? -0.701 45.203 -18.703 1.00 39.44 ? ? ? ? ? 117 ARG A O 1 ATOM 872 C CB . ARG A 1 137 ? -3.368 46.611 -19.090 1.00 43.04 ? ? ? ? ? 117 ARG A CB 1 ATOM 873 C CG . ARG A 1 137 ? -3.585 47.501 -17.889 1.00 43.86 ? ? ? ? ? 117 ARG A CG 1 ATOM 874 C CD . ARG A 1 137 ? -5.040 47.436 -17.493 1.00 44.24 ? ? ? ? ? 117 ARG A CD 1 ATOM 875 N NE . ARG A 1 137 ? -5.357 48.263 -16.334 1.00 44.45 ? ? ? ? ? 117 ARG A NE 1 ATOM 876 C CZ . ARG A 1 137 ? -5.396 47.804 -15.089 1.00 43.01 ? ? ? ? ? 117 ARG A CZ 1 ATOM 877 N NH1 . ARG A 1 137 ? -5.131 46.526 -14.852 1.00 43.04 ? ? ? ? ? 117 ARG A NH1 1 ATOM 878 N NH2 . ARG A 1 137 ? -5.718 48.616 -14.089 1.00 41.66 ? ? ? ? ? 117 ARG A NH2 1 ATOM 879 N N . LEU A 1 138 ? -0.057 47.346 -18.534 1.00 39.27 ? ? ? ? ? 118 LEU A N 1 ATOM 880 C CA . LEU A 1 138 ? 1.132 47.025 -17.752 1.00 37.22 ? ? ? ? ? 118 LEU A CA 1 ATOM 881 C C . LEU A 1 138 ? 1.197 47.755 -16.420 1.00 34.25 ? ? ? ? ? 118 LEU A C 1 ATOM 882 O O . LEU A 1 138 ? 0.550 48.784 -16.231 1.00 33.81 ? ? ? ? ? 118 LEU A O 1 ATOM 883 C CB . LEU A 1 138 ? 2.381 47.398 -18.567 1.00 36.70 ? ? ? ? ? 118 LEU A CB 1 ATOM 884 C CG . LEU A 1 138 ? 2.643 46.665 -19.882 1.00 35.61 ? ? ? ? ? 118 LEU A CG 1 ATOM 885 C CD1 . LEU A 1 138 ? 3.713 47.390 -20.689 1.00 36.36 ? ? ? ? ? 118 LEU A CD1 1 ATOM 886 C CD2 . LEU A 1 138 ? 3.060 45.242 -19.575 1.00 34.17 ? ? ? ? ? 118 LEU A CD2 1 ATOM 887 N N . PHE A 1 139 ? 1.991 47.204 -15.506 1.00 33.63 ? ? ? ? ? 119 PHE A N 1 ATOM 888 C CA . PHE A 1 139 ? 2.229 47.813 -14.200 1.00 31.12 ? ? ? ? ? 119 PHE A CA 1 ATOM 889 C C . PHE A 1 139 ? 3.705 48.156 -14.221 1.00 31.27 ? ? ? ? ? 119 PHE A C 1 ATOM 890 O O . PHE A 1 139 ? 4.515 47.336 -14.641 1.00 29.94 ? ? ? ? ? 119 PHE A O 1 ATOM 891 C CB . PHE A 1 139 ? 1.994 46.823 -13.068 1.00 32.17 ? ? ? ? ? 119 PHE A CB 1 ATOM 892 C CG . PHE A 1 139 ? 0.625 46.264 -13.049 1.00 34.11 ? ? ? ? ? 119 PHE A CG 1 ATOM 893 C CD1 . PHE A 1 139 ? 0.305 45.155 -13.823 1.00 37.56 ? ? ? ? ? 119 PHE A CD1 1 ATOM 894 C CD2 . PHE A 1 139 ? -0.366 46.870 -12.296 1.00 34.63 ? ? ? ? ? 119 PHE A CD2 1 ATOM 895 C CE1 . PHE A 1 139 ? -1.002 44.654 -13.845 1.00 37.93 ? ? ? ? ? 119 PHE A CE1 1 ATOM 896 C CE2 . PHE A 1 139 ? -1.672 46.376 -12.311 1.00 37.61 ? ? ? ? ? 119 PHE A CE2 1 ATOM 897 C CZ . PHE A 1 139 ? -1.985 45.272 -13.085 1.00 37.32 ? ? ? ? ? 119 PHE A CZ 1 ATOM 898 N N . VAL A 1 140 ? 4.048 49.362 -13.787 1.00 29.96 ? ? ? ? ? 120 VAL A N 1 ATOM 899 C CA . VAL A 1 140 ? 5.442 49.780 -13.748 1.00 32.80 ? ? ? ? ? 120 VAL A CA 1 ATOM 900 C C . VAL A 1 140 ? 5.688 50.339 -12.360 1.00 31.68 ? ? ? ? ? 120 VAL A C 1 ATOM 901 O O . VAL A 1 140 ? 4.923 51.165 -11.881 1.00 32.45 ? ? ? ? ? 120 VAL A O 1 ATOM 902 C CB . VAL A 1 140 ? 5.753 50.865 -14.814 1.00 32.47 ? ? ? ? ? 120 VAL A CB 1 ATOM 903 C CG1 . VAL A 1 140 ? 7.197 51.372 -14.660 1.00 32.66 ? ? ? ? ? 120 VAL A CG1 1 ATOM 904 C CG2 . VAL A 1 140 ? 5.550 50.276 -16.210 1.00 34.41 ? ? ? ? ? 120 VAL A CG2 1 ATOM 905 N N . VAL A 1 141 ? 6.743 49.850 -11.710 1.00 31.17 ? ? ? ? ? 121 VAL A N 1 ATOM 906 C CA . VAL A 1 141 ? 7.110 50.298 -10.371 1.00 29.45 ? ? ? ? ? 121 VAL A CA 1 ATOM 907 C C . VAL A 1 141 ? 8.570 50.739 -10.413 1.00 30.42 ? ? ? ? ? 121 VAL A C 1 ATOM 908 O O . VAL A 1 141 ? 9.416 50.030 -10.955 1.00 29.59 ? ? ? ? ? 121 VAL A O 1 ATOM 909 C CB . VAL A 1 141 ? 6.987 49.154 -9.312 1.00 29.47 ? ? ? ? ? 121 VAL A CB 1 ATOM 910 C CG1 . VAL A 1 141 ? 7.510 49.639 -7.956 1.00 28.18 ? ? ? ? ? 121 VAL A CG1 1 ATOM 911 C CG2 . VAL A 1 141 ? 5.524 48.721 -9.154 1.00 28.88 ? ? ? ? ? 121 VAL A CG2 1 ATOM 912 N N . GLU A 1 142 ? 8.846 51.916 -9.863 1.00 28.28 ? ? ? ? ? 122 GLU A N 1 ATOM 913 C CA . GLU A 1 142 ? 10.206 52.445 -9.810 1.00 30.19 ? ? ? ? ? 122 GLU A CA 1 ATOM 914 C C . GLU A 1 142 ? 10.544 52.572 -8.328 1.00 31.01 ? ? ? ? ? 122 GLU A C 1 ATOM 915 O O . GLU A 1 142 ? 9.756 53.111 -7.556 1.00 29.91 ? ? ? ? ? 122 GLU A O 1 ATOM 916 C CB . GLU A 1 142 ? 10.272 53.822 -10.488 1.00 32.41 ? ? ? ? ? 122 GLU A CB 1 ATOM 917 C CG . GLU A 1 142 ? 9.906 53.785 -11.961 1.00 35.27 ? ? ? ? ? 122 GLU A CG 1 ATOM 918 C CD . GLU A 1 142 ? 9.874 55.165 -12.615 1.00 40.29 ? ? ? ? ? 122 GLU A CD 1 ATOM 919 O OE1 . GLU A 1 142 ? 9.400 56.139 -11.978 1.00 37.69 ? ? ? ? ? 122 GLU A OE1 1 ATOM 920 O OE2 . GLU A 1 142 ? 10.318 55.259 -13.781 1.00 41.68 ? ? ? ? ? 122 GLU A OE2 1 ATOM 921 N N . GLY A 1 143 ? 11.705 52.050 -7.936 1.00 29.24 ? ? ? ? ? 123 GLY A N 1 ATOM 922 C CA . GLY A 1 143 ? 12.137 52.118 -6.546 1.00 25.97 ? ? ? ? ? 123 GLY A CA 1 ATOM 923 C C . GLY A 1 143 ? 13.659 52.081 -6.525 1.00 26.33 ? ? ? ? ? 123 GLY A C 1 ATOM 924 O O . GLY A 1 143 ? 14.280 51.994 -7.583 1.00 26.62 ? ? ? ? ? 123 GLY A O 1 ATOM 925 N N . TYR A 1 144 ? 14.261 52.145 -5.347 1.00 23.86 ? ? ? ? ? 124 TYR A N 1 ATOM 926 C CA . TYR A 1 144 ? 15.726 52.128 -5.258 1.00 25.71 ? ? ? ? ? 124 TYR A CA 1 ATOM 927 C C . TYR A 1 144 ? 16.290 50.904 -4.575 1.00 24.33 ? ? ? ? ? 124 TYR A C 1 ATOM 928 O O . TYR A 1 144 ? 15.706 50.387 -3.639 1.00 22.88 ? ? ? ? ? 124 TYR A O 1 ATOM 929 C CB . TYR A 1 144 ? 16.239 53.336 -4.484 1.00 26.25 ? ? ? ? ? 124 TYR A CB 1 ATOM 930 C CG . TYR A 1 144 ? 16.099 54.644 -5.209 1.00 30.03 ? ? ? ? ? 124 TYR A CG 1 ATOM 931 C CD1 . TYR A 1 144 ? 16.779 54.883 -6.412 1.00 30.50 ? ? ? ? ? 124 TYR A CD1 1 ATOM 932 C CD2 . TYR A 1 144 ? 15.267 55.643 -4.712 1.00 32.35 ? ? ? ? ? 124 TYR A CD2 1 ATOM 933 C CE1 . TYR A 1 144 ? 16.620 56.091 -7.098 1.00 34.66 ? ? ? ? ? 124 TYR A CE1 1 ATOM 934 C CE2 . TYR A 1 144 ? 15.105 56.844 -5.389 1.00 31.46 ? ? ? ? ? 124 TYR A CE2 1 ATOM 935 C CZ . TYR A 1 144 ? 15.776 57.060 -6.572 1.00 33.59 ? ? ? ? ? 124 TYR A CZ 1 ATOM 936 O OH . TYR A 1 144 ? 15.584 58.254 -7.231 1.00 40.58 ? ? ? ? ? 124 TYR A OH 1 ATOM 937 N N . CYS A 1 145 ? 17.435 50.443 -5.064 1.00 24.16 ? ? ? ? ? 125 CYS A N 1 ATOM 938 C CA . CYS A 1 145 ? 18.130 49.336 -4.431 1.00 22.75 ? ? ? ? ? 125 CYS A CA 1 ATOM 939 C C . CYS A 1 145 ? 19.282 50.111 -3.785 1.00 23.68 ? ? ? ? ? 125 CYS A C 1 ATOM 940 O O . CYS A 1 145 ? 20.199 50.576 -4.481 1.00 23.16 ? ? ? ? ? 125 CYS A O 1 ATOM 941 C CB . CYS A 1 145 ? 18.654 48.349 -5.468 1.00 23.57 ? ? ? ? ? 125 CYS A CB 1 ATOM 942 S SG . CYS A 1 145 ? 19.314 46.826 -4.739 1.00 24.29 ? ? ? ? ? 125 CYS A SG 1 ATOM 943 N N . GLY A 1 146 ? 19.192 50.301 -2.472 1.00 23.53 ? ? ? ? ? 126 GLY A N 1 ATOM 944 C CA . GLY A 1 146 ? 20.209 51.049 -1.746 1.00 24.73 ? ? ? ? ? 126 GLY A CA 1 ATOM 945 C C . GLY A 1 146 ? 19.671 52.317 -1.090 1.00 26.07 ? ? ? ? ? 126 GLY A C 1 ATOM 946 O O . GLY A 1 146 ? 19.106 53.190 -1.761 1.00 26.97 ? ? ? ? ? 126 GLY A O 1 ATOM 947 N N . ALA A 1 147 ? 19.844 52.421 0.226 1.00 26.05 ? ? ? ? ? 127 ALA A N 1 ATOM 948 C CA . ALA A 1 147 ? 19.399 53.580 1.003 1.00 27.73 ? ? ? ? ? 127 ALA A CA 1 ATOM 949 C C . ALA A 1 147 ? 20.427 54.723 0.956 1.00 31.43 ? ? ? ? ? 127 ALA A C 1 ATOM 950 O O . ALA A 1 147 ? 20.186 55.821 1.470 1.00 32.55 ? ? ? ? ? 127 ALA A O 1 ATOM 951 C CB . ALA A 1 147 ? 19.164 53.169 2.435 1.00 28.12 ? ? ? ? ? 127 ALA A CB 1 ATOM 952 N N . SER A 1 148 ? 21.582 54.451 0.363 1.00 30.68 ? ? ? ? ? 128 SER A N 1 ATOM 953 C CA . SER A 1 148 ? 22.631 55.449 0.213 1.00 32.71 ? ? ? ? ? 128 SER A CA 1 ATOM 954 C C . SER A 1 148 ? 22.408 56.225 -1.092 1.00 34.07 ? ? ? ? ? 128 SER A C 1 ATOM 955 O O . SER A 1 148 ? 22.368 55.633 -2.169 1.00 34.39 ? ? ? ? ? 128 SER A O 1 ATOM 956 C CB . SER A 1 148 ? 23.997 54.764 0.164 1.00 32.26 ? ? ? ? ? 128 SER A CB 1 ATOM 957 O OG . SER A 1 148 ? 24.950 55.562 -0.524 1.00 32.21 ? ? ? ? ? 128 SER A OG 1 ATOM 958 N N . GLU A 1 149 ? 22.279 57.545 -1.013 1.00 34.76 ? ? ? ? ? 129 GLU A N 1 ATOM 959 C CA . GLU A 1 149 ? 22.075 58.329 -2.231 1.00 36.36 ? ? ? ? ? 129 GLU A CA 1 ATOM 960 C C . GLU A 1 149 ? 23.241 58.217 -3.202 1.00 34.92 ? ? ? ? ? 129 GLU A C 1 ATOM 961 O O . GLU A 1 149 ? 23.041 58.220 -4.417 1.00 34.21 ? ? ? ? ? 129 GLU A O 1 ATOM 962 C CB . GLU A 1 149 ? 21.833 59.800 -1.896 1.00 40.45 ? ? ? ? ? 129 GLU A CB 1 ATOM 963 C CG . GLU A 1 149 ? 20.478 60.059 -1.283 1.00 47.23 ? ? ? ? ? 129 GLU A CG 1 ATOM 964 C CD . GLU A 1 149 ? 20.196 61.541 -1.107 1.00 53.40 ? ? ? ? ? 129 GLU A CD 1 ATOM 965 O OE1 . GLU A 1 149 ? 20.328 62.297 -2.105 1.00 53.66 ? ? ? ? ? 129 GLU A OE1 1 ATOM 966 O OE2 . GLU A 1 149 ? 19.842 61.944 0.027 1.00 55.94 ? ? ? ? ? 129 GLU A OE2 1 ATOM 967 N N . LYS A 1 150 ? 24.455 58.098 -2.666 1.00 33.38 ? ? ? ? ? 130 LYS A N 1 ATOM 968 C CA . LYS A 1 150 ? 25.647 57.989 -3.498 1.00 36.10 ? ? ? ? ? 130 LYS A CA 1 ATOM 969 C C . LYS A 1 150 ? 25.822 56.660 -4.227 1.00 36.84 ? ? ? ? ? 130 LYS A C 1 ATOM 970 O O . LYS A 1 150 ? 26.335 56.638 -5.352 1.00 38.15 ? ? ? ? ? 130 LYS A O 1 ATOM 971 C CB . LYS A 1 150 ? 26.902 58.239 -2.658 1.00 39.04 ? ? ? ? ? 130 LYS A CB 1 ATOM 972 C CG . LYS A 1 150 ? 27.083 59.670 -2.200 1.00 43.97 ? ? ? ? ? 130 LYS A CG 1 ATOM 973 C CD . LYS A 1 150 ? 27.450 60.570 -3.380 1.00 48.36 ? ? ? ? ? 130 LYS A CD 1 ATOM 974 C CE . LYS A 1 150 ? 27.864 61.971 -2.934 1.00 51.34 ? ? ? ? ? 130 LYS A CE 1 ATOM 975 N NZ . LYS A 1 150 ? 28.325 62.812 -4.091 1.00 52.34 ? ? ? ? ? 130 LYS A NZ 1 ATOM 976 N N . HIS A 1 151 ? 25.411 55.558 -3.595 1.00 33.02 ? ? ? ? ? 131 HIS A N 1 ATOM 977 C CA . HIS A 1 151 ? 25.586 54.234 -4.187 1.00 31.53 ? ? ? ? ? 131 HIS A CA 1 ATOM 978 C C . HIS A 1 151 ? 24.308 53.405 -4.218 1.00 34.25 ? ? ? ? ? 131 HIS A C 1 ATOM 979 O O . HIS A 1 151 ? 24.186 52.404 -3.505 1.00 37.14 ? ? ? ? ? 131 HIS A O 1 ATOM 980 C CB . HIS A 1 151 ? 26.646 53.462 -3.409 1.00 27.73 ? ? ? ? ? 131 HIS A CB 1 ATOM 981 C CG . HIS A 1 151 ? 27.937 54.199 -3.265 1.00 25.96 ? ? ? ? ? 131 HIS A CG 1 ATOM 982 N ND1 . HIS A 1 151 ? 28.830 54.351 -4.307 1.00 27.54 ? ? ? ? ? 131 HIS A ND1 1 ATOM 983 C CD2 . HIS A 1 151 ? 28.477 54.846 -2.209 1.00 25.09 ? ? ? ? ? 131 HIS A CD2 1 ATOM 984 C CE1 . HIS A 1 151 ? 29.866 55.058 -3.894 1.00 24.83 ? ? ? ? ? 131 HIS A CE1 1 ATOM 985 N NE2 . HIS A 1 151 ? 29.678 55.373 -2.625 1.00 25.70 ? ? ? ? ? 131 HIS A NE2 1 ATOM 986 N N . ARG A 1 152 ? 23.350 53.830 -5.022 1.00 33.89 ? ? ? ? ? 132 ARG A N 1 ATOM 987 C CA . ARG A 1 152 ? 22.097 53.102 -5.139 1.00 33.75 ? ? ? ? ? 132 ARG A CA 1 ATOM 988 C C . ARG A 1 152 ? 21.830 52.911 -6.622 1.00 34.33 ? ? ? ? ? 132 ARG A C 1 ATOM 989 O O . ARG A 1 152 ? 22.462 53.552 -7.462 1.00 35.92 ? ? ? ? ? 132 ARG A O 1 ATOM 990 C CB . ARG A 1 152 ? 20.961 53.879 -4.475 1.00 33.74 ? ? ? ? ? 132 ARG A CB 1 ATOM 991 C CG . ARG A 1 152 ? 20.698 55.278 -5.056 1.00 36.51 ? ? ? ? ? 132 ARG A CG 1 ATOM 992 C CD . ARG A 1 152 ? 19.615 55.992 -4.258 1.00 36.58 ? ? ? ? ? 132 ARG A CD 1 ATOM 993 N NE . ARG A 1 152 ? 19.321 57.334 -4.774 1.00 39.11 ? ? ? ? ? 132 ARG A NE 1 ATOM 994 C CZ . ARG A 1 152 ? 18.462 58.182 -4.213 1.00 40.30 ? ? ? ? ? 132 ARG A CZ 1 ATOM 995 N NH1 . ARG A 1 152 ? 17.802 57.840 -3.114 1.00 38.54 ? ? ? ? ? 132 ARG A NH1 1 ATOM 996 N NH2 . ARG A 1 152 ? 18.258 59.379 -4.749 1.00 43.11 ? ? ? ? ? 132 ARG A NH2 1 ATOM 997 N N . ILE A 1 153 ? 20.929 51.999 -6.941 1.00 32.38 ? ? ? ? ? 133 ILE A N 1 ATOM 998 C CA . ILE A 1 153 ? 20.554 51.731 -8.317 1.00 31.65 ? ? ? ? ? 133 ILE A CA 1 ATOM 999 C C . ILE A 1 153 ? 19.049 51.982 -8.405 1.00 30.72 ? ? ? ? ? 133 ILE A C 1 ATOM 1000 O O . ILE A 1 153 ? 18.274 51.374 -7.657 1.00 26.57 ? ? ? ? ? 133 ILE A O 1 ATOM 1001 C CB . ILE A 1 153 ? 20.809 50.253 -8.710 1.00 33.46 ? ? ? ? ? 133 ILE A CB 1 ATOM 1002 C CG1 . ILE A 1 153 ? 22.312 49.959 -8.760 1.00 36.33 ? ? ? ? ? 133 ILE A CG1 1 ATOM 1003 C CG2 . ILE A 1 153 ? 20.181 49.953 -10.081 1.00 35.20 ? ? ? ? ? 133 ILE A CG2 1 ATOM 1004 C CD1 . ILE A 1 153 ? 22.603 48.513 -9.085 1.00 37.03 ? ? ? ? ? 133 ILE A CD1 1 ATOM 1005 N N . GLY A 1 154 ? 18.655 52.903 -9.285 1.00 29.56 ? ? ? ? ? 134 GLY A N 1 ATOM 1006 C CA . GLY A 1 154 ? 17.244 53.182 -9.486 1.00 30.27 ? ? ? ? ? 134 GLY A CA 1 ATOM 1007 C C . GLY A 1 154 ? 16.743 52.032 -10.333 1.00 30.40 ? ? ? ? ? 134 GLY A C 1 ATOM 1008 O O . GLY A 1 154 ? 17.275 51.769 -11.417 1.00 31.30 ? ? ? ? ? 134 GLY A O 1 ATOM 1009 N N . VAL A 1 155 ? 15.733 51.326 -9.850 1.00 29.61 ? ? ? ? ? 135 VAL A N 1 ATOM 1010 C CA . VAL A 1 155 ? 15.221 50.196 -10.607 1.00 29.67 ? ? ? ? ? 135 VAL A CA 1 ATOM 1011 C C . VAL A 1 155 ? 13.797 50.448 -11.103 1.00 30.62 ? ? ? ? ? 135 VAL A C 1 ATOM 1012 O O . VAL A 1 155 ? 12.965 50.987 -10.374 1.00 26.88 ? ? ? ? ? 135 VAL A O 1 ATOM 1013 C CB . VAL A 1 155 ? 15.228 48.890 -9.753 1.00 32.84 ? ? ? ? ? 135 VAL A CB 1 ATOM 1014 C CG1 . VAL A 1 155 ? 16.653 48.557 -9.275 1.00 32.33 ? ? ? ? ? 135 VAL A CG1 1 ATOM 1015 C CG2 . VAL A 1 155 ? 14.333 49.039 -8.568 1.00 35.80 ? ? ? ? ? 135 VAL A CG2 1 ATOM 1016 N N . ARG A 1 156 ? 13.545 50.080 -12.356 1.00 29.60 ? ? ? ? ? 136 ARG A N 1 ATOM 1017 C CA . ARG A 1 156 ? 12.220 50.204 -12.946 1.00 31.02 ? ? ? ? ? 136 ARG A CA 1 ATOM 1018 C C . ARG A 1 156 ? 11.848 48.799 -13.365 1.00 31.29 ? ? ? ? ? 136 ARG A C 1 ATOM 1019 O O . ARG A 1 156 ? 12.573 48.164 -14.144 1.00 31.91 ? ? ? ? ? 136 ARG A O 1 ATOM 1020 C CB . ARG A 1 156 ? 12.227 51.106 -14.185 1.00 32.37 ? ? ? ? ? 136 ARG A CB 1 ATOM 1021 C CG . ARG A 1 156 ? 10.909 51.037 -14.981 1.00 32.12 ? ? ? ? ? 136 ARG A CG 1 ATOM 1022 C CD . ARG A 1 156 ? 10.964 51.971 -16.174 1.00 35.05 ? ? ? ? ? 136 ARG A CD 1 ATOM 1023 N NE . ARG A 1 156 ? 11.008 53.371 -15.760 1.00 34.93 ? ? ? ? ? 136 ARG A NE 1 ATOM 1024 C CZ . ARG A 1 156 ? 11.657 54.322 -16.423 1.00 38.08 ? ? ? ? ? 136 ARG A CZ 1 ATOM 1025 N NH1 . ARG A 1 156 ? 12.320 54.017 -17.532 1.00 40.12 ? ? ? ? ? 136 ARG A NH1 1 ATOM 1026 N NH2 . ARG A 1 156 ? 11.649 55.573 -15.978 1.00 37.86 ? ? ? ? ? 136 ARG A NH2 1 ATOM 1027 N N . MET A 1 157 ? 10.734 48.293 -12.840 1.00 30.69 ? ? ? ? ? 137 MET A N 1 ATOM 1028 C CA . MET A 1 157 ? 10.308 46.949 -13.196 1.00 30.36 ? ? ? ? ? 137 MET A CA 1 ATOM 1029 C C . MET A 1 157 ? 9.005 47.054 -13.960 1.00 30.57 ? ? ? ? ? 137 MET A C 1 ATOM 1030 O O . MET A 1 157 ? 8.118 47.806 -13.572 1.00 30.84 ? ? ? ? ? 137 MET A O 1 ATOM 1031 C CB . MET A 1 157 ? 10.112 46.105 -11.938 1.00 31.80 ? ? ? ? ? 137 MET A CB 1 ATOM 1032 C CG . MET A 1 157 ? 9.887 44.625 -12.195 1.00 35.16 ? ? ? ? ? 137 MET A CG 1 ATOM 1033 S SD . MET A 1 157 ? 8.160 44.245 -12.531 1.00 41.48 ? ? ? ? ? 137 MET A SD 1 ATOM 1034 C CE . MET A 1 157 ? 7.397 44.869 -11.043 1.00 39.76 ? ? ? ? ? 137 MET A CE 1 ATOM 1035 N N . VAL A 1 158 ? 8.909 46.299 -15.047 1.00 31.17 ? ? ? ? ? 138 VAL A N 1 ATOM 1036 C CA . VAL A 1 158 ? 7.714 46.289 -15.883 1.00 30.42 ? ? ? ? ? 138 VAL A CA 1 ATOM 1037 C C . VAL A 1 158 ? 7.122 44.888 -15.838 1.00 30.62 ? ? ? ? ? 138 VAL A C 1 ATOM 1038 O O . VAL A 1 158 ? 7.821 43.894 -16.056 1.00 29.49 ? ? ? ? ? 138 VAL A O 1 ATOM 1039 C CB . VAL A 1 158 ? 8.058 46.635 -17.339 1.00 31.94 ? ? ? ? ? 138 VAL A CB 1 ATOM 1040 C CG1 . VAL A 1 158 ? 6.768 46.829 -18.163 1.00 29.95 ? ? ? ? ? 138 VAL A CG1 1 ATOM 1041 C CG2 . VAL A 1 158 ? 8.903 47.883 -17.372 1.00 32.01 ? ? ? ? ? 138 VAL A CG2 1 ATOM 1042 N N . THR A 1 159 ? 5.830 44.809 -15.551 1.00 31.83 ? ? ? ? ? 139 THR A N 1 ATOM 1043 C CA . THR A 1 159 ? 5.170 43.521 -15.468 1.00 33.21 ? ? ? ? ? 139 THR A CA 1 ATOM 1044 C C . THR A 1 159 ? 3.715 43.624 -15.875 1.00 33.33 ? ? ? ? ? 139 THR A C 1 ATOM 1045 O O . THR A 1 159 ? 3.150 44.716 -15.903 1.00 32.33 ? ? ? ? ? 139 THR A O 1 ATOM 1046 C CB . THR A 1 159 ? 5.227 42.965 -14.039 1.00 35.25 ? ? ? ? ? 139 THR A CB 1 ATOM 1047 O OG1 . THR A 1 159 ? 4.601 41.678 -14.010 1.00 38.79 ? ? ? ? ? 139 THR A OG1 1 ATOM 1048 C CG2 . THR A 1 159 ? 4.496 43.893 -13.072 1.00 34.76 ? ? ? ? ? 139 THR A CG2 1 ATOM 1049 N N . GLU A 1 160 ? 3.122 42.479 -16.199 1.00 34.02 ? ? ? ? ? 140 GLU A N 1 ATOM 1050 C CA . GLU A 1 160 ? 1.713 42.428 -16.582 1.00 37.00 ? ? ? ? ? 140 GLU A CA 1 ATOM 1051 C C . GLU A 1 160 ? 0.893 41.789 -15.453 1.00 37.08 ? ? ? ? ? 140 GLU A C 1 ATOM 1052 O O . GLU A 1 160 ? -0.324 41.597 -15.583 1.00 35.86 ? ? ? ? ? 140 GLU A O 1 ATOM 1053 C CB . GLU A 1 160 ? 1.531 41.652 -17.911 1.00 39.68 ? ? ? ? ? 140 GLU A CB 1 ATOM 1054 C CG . GLU A 1 160 ? 2.003 40.206 -17.924 1.00 42.54 ? ? ? ? ? 140 GLU A CG 1 ATOM 1055 C CD . GLU A 1 160 ? 1.737 39.517 -19.264 1.00 45.32 ? ? ? ? ? 140 GLU A CD 1 ATOM 1056 O OE1 . GLU A 1 160 ? 0.575 39.556 -19.731 1.00 44.39 ? ? ? ? ? 140 GLU A OE1 1 ATOM 1057 O OE2 . GLU A 1 160 ? 2.679 38.931 -19.848 1.00 44.63 ? ? ? ? ? 140 GLU A OE2 1 ATOM 1058 N N . VAL A 1 161 ? 1.568 41.479 -14.341 1.00 35.16 ? ? ? ? ? 141 VAL A N 1 ATOM 1059 C CA . VAL A 1 161 ? 0.931 40.869 -13.169 1.00 35.52 ? ? ? ? ? 141 VAL A CA 1 ATOM 1060 C C . VAL A 1 161 ? 1.022 41.798 -11.951 1.00 35.99 ? ? ? ? ? 141 VAL A C 1 ATOM 1061 O O . VAL A 1 161 ? 2.124 42.074 -11.452 1.00 35.49 ? ? ? ? ? 141 VAL A O 1 ATOM 1062 C CB . VAL A 1 161 ? 1.603 39.539 -12.808 1.00 36.47 ? ? ? ? ? 141 VAL A CB 1 ATOM 1063 C CG1 . VAL A 1 161 ? 0.837 38.868 -11.684 1.00 37.75 ? ? ? ? ? 141 VAL A CG1 1 ATOM 1064 C CG2 . VAL A 1 161 ? 1.676 38.644 -14.035 1.00 36.58 ? ? ? ? ? 141 VAL A CG2 1 ATOM 1065 N N . ALA A 1 162 ? -0.129 42.254 -11.454 1.00 32.63 ? ? ? ? ? 142 ALA A N 1 ATOM 1066 C CA . ALA A 1 162 ? -0.156 43.186 -10.327 1.00 32.03 ? ? ? ? ? 142 ALA A CA 1 ATOM 1067 C C . ALA A 1 162 ? 0.614 42.784 -9.065 1.00 31.88 ? ? ? ? ? 142 ALA A C 1 ATOM 1068 O O . ALA A 1 162 ? 1.285 43.637 -8.458 1.00 30.39 ? ? ? ? ? 142 ALA A O 1 ATOM 1069 C CB . ALA A 1 162 ? -1.599 43.520 -9.954 1.00 32.65 ? ? ? ? ? 142 ALA A CB 1 ATOM 1070 N N . TRP A 1 163 ? 0.532 41.517 -8.654 1.00 28.50 ? ? ? ? ? 143 TRP A N 1 ATOM 1071 C CA . TRP A 1 163 ? 1.241 41.143 -7.434 1.00 31.92 ? ? ? ? ? 143 TRP A CA 1 ATOM 1072 C C . TRP A 1 163 ? 2.757 41.193 -7.594 1.00 29.53 ? ? ? ? ? 143 TRP A C 1 ATOM 1073 O O . TRP A 1 163 ? 3.475 41.323 -6.609 1.00 30.65 ? ? ? ? ? 143 TRP A O 1 ATOM 1074 C CB . TRP A 1 163 ? 0.784 39.777 -6.879 1.00 29.06 ? ? ? ? ? 143 TRP A CB 1 ATOM 1075 C CG . TRP A 1 163 ? 1.118 38.515 -7.647 1.00 31.86 ? ? ? ? ? 143 TRP A CG 1 ATOM 1076 C CD1 . TRP A 1 163 ? 0.234 37.709 -8.326 1.00 31.46 ? ? ? ? ? 143 TRP A CD1 1 ATOM 1077 C CD2 . TRP A 1 163 ? 2.372 37.814 -7.651 1.00 32.36 ? ? ? ? ? 143 TRP A CD2 1 ATOM 1078 N NE1 . TRP A 1 163 ? 0.856 36.550 -8.730 1.00 32.46 ? ? ? ? ? 143 TRP A NE1 1 ATOM 1079 C CE2 . TRP A 1 163 ? 2.166 36.586 -8.332 1.00 31.97 ? ? ? ? ? 143 TRP A CE2 1 ATOM 1080 C CE3 . TRP A 1 163 ? 3.646 38.097 -7.139 1.00 33.69 ? ? ? ? ? 143 TRP A CE3 1 ATOM 1081 C CZ2 . TRP A 1 163 ? 3.190 35.647 -8.513 1.00 31.75 ? ? ? ? ? 143 TRP A CZ2 1 ATOM 1082 C CZ3 . TRP A 1 163 ? 4.668 37.153 -7.322 1.00 32.64 ? ? ? ? ? 143 TRP A CZ3 1 ATOM 1083 C CH2 . TRP A 1 163 ? 4.429 35.948 -8.001 1.00 32.37 ? ? ? ? ? 143 TRP A CH2 1 ATOM 1084 N N . GLN A 1 164 ? 3.247 41.111 -8.825 1.00 29.84 ? ? ? ? ? 144 GLN A N 1 ATOM 1085 C CA . GLN A 1 164 ? 4.690 41.205 -9.028 1.00 30.40 ? ? ? ? ? 144 GLN A CA 1 ATOM 1086 C C . GLN A 1 164 ? 5.089 42.665 -8.794 1.00 30.40 ? ? ? ? ? 144 GLN A C 1 ATOM 1087 O O . GLN A 1 164 ? 6.169 42.951 -8.269 1.00 31.00 ? ? ? ? ? 144 GLN A O 1 ATOM 1088 C CB . GLN A 1 164 ? 5.075 40.732 -10.428 1.00 30.02 ? ? ? ? ? 144 GLN A CB 1 ATOM 1089 C CG . GLN A 1 164 ? 4.905 39.236 -10.607 1.00 32.18 ? ? ? ? ? 144 GLN A CG 1 ATOM 1090 C CD . GLN A 1 164 ? 5.329 38.753 -11.977 1.00 34.45 ? ? ? ? ? 144 GLN A CD 1 ATOM 1091 O OE1 . GLN A 1 164 ? 5.158 39.457 -12.973 1.00 36.78 ? ? ? ? ? 144 GLN A OE1 1 ATOM 1092 N NE2 . GLN A 1 164 ? 5.870 37.542 -12.038 1.00 34.47 ? ? ? ? ? 144 GLN A NE2 1 ATOM 1093 N N . ALA A 1 165 ? 4.207 43.592 -9.156 1.00 29.72 ? ? ? ? ? 145 ALA A N 1 ATOM 1094 C CA . ALA A 1 165 ? 4.465 45.004 -8.919 1.00 27.32 ? ? ? ? ? 145 ALA A CA 1 ATOM 1095 C C . ALA A 1 165 ? 4.478 45.223 -7.398 1.00 29.27 ? ? ? ? ? 145 ALA A C 1 ATOM 1096 O O . ALA A 1 165 ? 5.311 45.975 -6.871 1.00 27.62 ? ? ? ? ? 145 ALA A O 1 ATOM 1097 C CB . ALA A 1 165 ? 3.378 45.873 -9.577 1.00 26.52 ? ? ? ? ? 145 ALA A CB 1 ATOM 1098 N N . HIS A 1 166 ? 3.554 44.558 -6.698 1.00 27.48 ? ? ? ? ? 146 HIS A N 1 ATOM 1099 C CA . HIS A 1 166 ? 3.440 44.651 -5.235 1.00 29.05 ? ? ? ? ? 146 HIS A CA 1 ATOM 1100 C C . HIS A 1 166 ? 4.739 44.143 -4.566 1.00 28.20 ? ? ? ? ? 146 HIS A C 1 ATOM 1101 O O . HIS A 1 166 ? 5.250 44.747 -3.616 1.00 27.80 ? ? ? ? ? 146 HIS A O 1 ATOM 1102 C CB . HIS A 1 166 ? 2.220 43.822 -4.773 1.00 28.67 ? ? ? ? ? 146 HIS A CB 1 ATOM 1103 C CG . HIS A 1 166 ? 1.938 43.897 -3.301 1.00 29.33 ? ? ? ? ? 146 HIS A CG 1 ATOM 1104 N ND1 . HIS A 1 166 ? 0.871 43.244 -2.718 1.00 29.56 ? ? ? ? ? 146 HIS A ND1 1 ATOM 1105 C CD2 . HIS A 1 166 ? 2.582 44.539 -2.296 1.00 26.58 ? ? ? ? ? 146 HIS A CD2 1 ATOM 1106 C CE1 . HIS A 1 166 ? 0.870 43.479 -1.417 1.00 29.83 ? ? ? ? ? 146 HIS A CE1 1 ATOM 1107 N NE2 . HIS A 1 166 ? 1.898 44.261 -1.135 1.00 30.06 ? ? ? ? ? 146 HIS A NE2 1 ATOM 1108 N N . PHE A 1 167 ? 5.272 43.037 -5.073 1.00 28.03 ? ? ? ? ? 147 PHE A N 1 ATOM 1109 C CA . PHE A 1 167 ? 6.504 42.475 -4.529 1.00 28.45 ? ? ? ? ? 147 PHE A CA 1 ATOM 1110 C C . PHE A 1 167 ? 7.613 43.524 -4.594 1.00 28.39 ? ? ? ? ? 147 PHE A C 1 ATOM 1111 O O . PHE A 1 167 ? 8.321 43.753 -3.607 1.00 28.86 ? ? ? ? ? 147 PHE A O 1 ATOM 1112 C CB . PHE A 1 167 ? 6.912 41.225 -5.317 1.00 26.78 ? ? ? ? ? 147 PHE A CB 1 ATOM 1113 C CG . PHE A 1 167 ? 8.195 40.598 -4.832 1.00 28.40 ? ? ? ? ? 147 PHE A CG 1 ATOM 1114 C CD1 . PHE A 1 167 ? 9.431 41.077 -5.265 1.00 28.68 ? ? ? ? ? 147 PHE A CD1 1 ATOM 1115 C CD2 . PHE A 1 167 ? 8.157 39.542 -3.930 1.00 29.09 ? ? ? ? ? 147 PHE A CD2 1 ATOM 1116 C CE1 . PHE A 1 167 ? 10.619 40.495 -4.791 1.00 29.61 ? ? ? ? ? 147 PHE A CE1 1 ATOM 1117 C CE2 . PHE A 1 167 ? 9.331 38.958 -3.452 1.00 30.20 ? ? ? ? ? 147 PHE A CE2 1 ATOM 1118 C CZ . PHE A 1 167 ? 10.561 39.439 -3.885 1.00 28.73 ? ? ? ? ? 147 PHE A CZ 1 ATOM 1119 N N . VAL A 1 168 ? 7.744 44.180 -5.741 1.00 27.42 ? ? ? ? ? 148 VAL A N 1 ATOM 1120 C CA . VAL A 1 168 ? 8.769 45.210 -5.907 1.00 27.01 ? ? ? ? ? 148 VAL A CA 1 ATOM 1121 C C . VAL A 1 168 ? 8.504 46.444 -5.041 1.00 28.00 ? ? ? ? ? 148 VAL A C 1 ATOM 1122 O O . VAL A 1 168 ? 9.446 47.066 -4.523 1.00 26.23 ? ? ? ? ? 148 VAL A O 1 ATOM 1123 C CB . VAL A 1 168 ? 8.897 45.598 -7.402 1.00 26.56 ? ? ? ? ? 148 VAL A CB 1 ATOM 1124 C CG1 . VAL A 1 168 ? 9.719 46.868 -7.570 1.00 25.96 ? ? ? ? ? 148 VAL A CG1 1 ATOM 1125 C CG2 . VAL A 1 168 ? 9.558 44.450 -8.144 1.00 30.48 ? ? ? ? ? 148 VAL A CG2 1 ATOM 1126 N N . LYS A 1 169 ? 7.233 46.809 -4.861 1.00 27.00 ? ? ? ? ? 149 LYS A N 1 ATOM 1127 C CA . LYS A 1 169 ? 6.930 47.969 -4.020 1.00 25.42 ? ? ? ? ? 149 LYS A CA 1 ATOM 1128 C C . LYS A 1 169 ? 7.358 47.651 -2.581 1.00 24.48 ? ? ? ? ? 149 LYS A C 1 ATOM 1129 O O . LYS A 1 169 ? 7.791 48.532 -1.838 1.00 25.52 ? ? ? ? ? 149 LYS A O 1 ATOM 1130 C CB . LYS A 1 169 ? 5.421 48.307 -4.052 1.00 26.83 ? ? ? ? ? 149 LYS A CB 1 ATOM 1131 C CG . LYS A 1 169 ? 5.089 49.653 -3.398 1.00 28.40 ? ? ? ? ? 149 LYS A CG 1 ATOM 1132 C CD . LYS A 1 169 ? 3.555 49.911 -3.336 1.00 26.39 ? ? ? ? ? 149 LYS A CD 1 ATOM 1133 C CE . LYS A 1 169 ? 3.240 51.240 -2.655 1.00 28.66 ? ? ? ? ? 149 LYS A CE 1 ATOM 1134 N NZ . LYS A 1 169 ? 3.613 52.426 -3.500 1.00 27.02 ? ? ? ? ? 149 LYS A NZ 1 ATOM 1135 N N . ASN A 1 170 ? 7.224 46.385 -2.194 1.00 21.89 ? ? ? ? ? 150 ASN A N 1 ATOM 1136 C CA . ASN A 1 170 ? 7.596 45.944 -0.854 1.00 24.26 ? ? ? ? ? 150 ASN A CA 1 ATOM 1137 C C . ASN A 1 170 ? 9.114 45.863 -0.679 1.00 24.68 ? ? ? ? ? 150 ASN A C 1 ATOM 1138 O O . ASN A 1 170 ? 9.674 46.374 0.292 1.00 25.82 ? ? ? ? ? 150 ASN A O 1 ATOM 1139 C CB . ASN A 1 170 ? 7.077 44.527 -0.571 1.00 23.68 ? ? ? ? ? 150 ASN A CB 1 ATOM 1140 C CG . ASN A 1 170 ? 5.590 44.478 -0.239 1.00 24.12 ? ? ? ? ? 150 ASN A CG 1 ATOM 1141 O OD1 . ASN A 1 170 ? 4.948 45.503 -0.024 1.00 25.57 ? ? ? ? ? 150 ASN A OD1 1 ATOM 1142 N ND2 . ASN A 1 170 ? 5.054 43.274 -0.169 1.00 24.51 ? ? ? ? ? 150 ASN A ND2 1 ATOM 1143 N N . MET A 1 171 ? 9.757 45.200 -1.634 1.00 25.57 ? ? ? ? ? 151 MET A N 1 ATOM 1144 C CA . MET A 1 171 ? 11.187 44.912 -1.537 1.00 25.32 ? ? ? ? ? 151 MET A CA 1 ATOM 1145 C C . MET A 1 171 ? 12.233 45.951 -1.889 1.00 25.31 ? ? ? ? ? 151 MET A C 1 ATOM 1146 O O . MET A 1 171 ? 13.417 45.792 -1.515 1.00 24.42 ? ? ? ? ? 151 MET A O 1 ATOM 1147 C CB . MET A 1 171 ? 11.460 43.598 -2.270 1.00 24.55 ? ? ? ? ? 151 MET A CB 1 ATOM 1148 C CG . MET A 1 171 ? 10.678 42.418 -1.650 1.00 24.28 ? ? ? ? ? 151 MET A CG 1 ATOM 1149 S SD . MET A 1 171 ? 10.853 42.303 0.164 1.00 26.83 ? ? ? ? ? 151 MET A SD 1 ATOM 1150 C CE . MET A 1 171 ? 12.712 41.994 0.325 1.00 24.64 ? ? ? ? ? 151 MET A CE 1 ATOM 1151 N N . PHE A 1 172 ? 11.839 46.999 -2.605 1.00 23.78 ? ? ? ? ? 152 PHE A N 1 ATOM 1152 C CA . PHE A 1 172 ? 12.797 48.046 -2.926 1.00 25.77 ? ? ? ? ? 152 PHE A CA 1 ATOM 1153 C C . PHE A 1 172 ? 12.382 49.321 -2.221 1.00 26.14 ? ? ? ? ? 152 PHE A C 1 ATOM 1154 O O . PHE A 1 172 ? 11.252 49.433 -1.730 1.00 25.93 ? ? ? ? ? 152 PHE A O 1 ATOM 1155 C CB . PHE A 1 172 ? 12.933 48.216 -4.440 1.00 24.80 ? ? ? ? ? 152 PHE A CB 1 ATOM 1156 C CG . PHE A 1 172 ? 13.572 47.029 -5.103 1.00 25.23 ? ? ? ? ? 152 PHE A CG 1 ATOM 1157 C CD1 . PHE A 1 172 ? 12.815 45.910 -5.439 1.00 27.32 ? ? ? ? ? 152 PHE A CD1 1 ATOM 1158 C CD2 . PHE A 1 172 ? 14.950 46.988 -5.309 1.00 27.91 ? ? ? ? ? 152 PHE A CD2 1 ATOM 1159 C CE1 . PHE A 1 172 ? 13.421 44.756 -5.978 1.00 28.23 ? ? ? ? ? 152 PHE A CE1 1 ATOM 1160 C CE2 . PHE A 1 172 ? 15.566 45.840 -5.843 1.00 26.53 ? ? ? ? ? 152 PHE A CE2 1 ATOM 1161 C CZ . PHE A 1 172 ? 14.799 44.725 -6.176 1.00 27.72 ? ? ? ? ? 152 PHE A CZ 1 ATOM 1162 N N . ILE A 1 173 ? 13.302 50.268 -2.114 1.00 26.32 ? ? ? ? ? 153 ILE A N 1 ATOM 1163 C CA . ILE A 1 173 ? 13.005 51.503 -1.412 1.00 25.54 ? ? ? ? ? 153 ILE A CA 1 ATOM 1164 C C . ILE A 1 173 ? 12.027 52.360 -2.226 1.00 28.06 ? ? ? ? ? 153 ILE A C 1 ATOM 1165 O O . ILE A 1 173 ? 12.241 52.640 -3.411 1.00 26.93 ? ? ? ? ? 153 ILE A O 1 ATOM 1166 C CB . ILE A 1 173 ? 14.327 52.239 -1.072 1.00 27.78 ? ? ? ? ? 153 ILE A CB 1 ATOM 1167 C CG1 . ILE A 1 173 ? 15.152 51.349 -0.121 1.00 27.95 ? ? ? ? ? 153 ILE A CG1 1 ATOM 1168 C CG2 . ILE A 1 173 ? 14.055 53.565 -0.389 1.00 28.72 ? ? ? ? ? 153 ILE A CG2 1 ATOM 1169 C CD1 . ILE A 1 173 ? 16.580 51.824 0.091 1.00 29.56 ? ? ? ? ? 153 ILE A CD1 1 ATOM 1170 N N . ARG A 1 174 ? 10.929 52.728 -1.572 1.00 28.25 ? ? ? ? ? 154 ARG A N 1 ATOM 1171 C CA . ARG A 1 174 ? 9.853 53.509 -2.184 1.00 29.90 ? ? ? ? ? 154 ARG A CA 1 ATOM 1172 C C . ARG A 1 174 ? 10.257 54.988 -2.213 1.00 31.57 ? ? ? ? ? 154 ARG A C 1 ATOM 1173 O O . ARG A 1 174 ? 10.366 55.636 -1.170 1.00 30.64 ? ? ? ? ? 154 ARG A O 1 ATOM 1174 C CB . ARG A 1 174 ? 8.566 53.267 -1.371 1.00 30.03 ? ? ? ? ? 154 ARG A CB 1 ATOM 1175 C CG . ARG A 1 174 ? 8.112 51.777 -1.401 1.00 30.92 ? ? ? ? ? 154 ARG A CG 1 ATOM 1176 C CD . ARG A 1 174 ? 7.105 51.426 -0.294 1.00 30.83 ? ? ? ? ? 154 ARG A CD 1 ATOM 1177 N NE . ARG A 1 174 ? 7.737 51.388 1.028 1.00 29.30 ? ? ? ? ? 154 ARG A NE 1 ATOM 1178 C CZ . ARG A 1 174 ? 8.496 50.383 1.477 1.00 28.19 ? ? ? ? ? 154 ARG A CZ 1 ATOM 1179 N NH1 . ARG A 1 174 ? 8.720 49.309 0.724 1.00 25.32 ? ? ? ? ? 154 ARG A NH1 1 ATOM 1180 N NH2 . ARG A 1 174 ? 9.057 50.460 2.678 1.00 27.42 ? ? ? ? ? 154 ARG A NH2 1 ATOM 1181 N N . PRO A 1 175 ? 10.488 55.536 -3.416 1.00 32.35 ? ? ? ? ? 155 PRO A N 1 ATOM 1182 C CA . PRO A 1 175 ? 10.898 56.935 -3.596 1.00 35.68 ? ? ? ? ? 155 PRO A CA 1 ATOM 1183 C C . PRO A 1 175 ? 9.894 57.966 -3.111 1.00 38.84 ? ? ? ? ? 155 PRO A C 1 ATOM 1184 O O . PRO A 1 175 ? 8.684 57.724 -3.134 1.00 36.29 ? ? ? ? ? 155 PRO A O 1 ATOM 1185 C CB . PRO A 1 175 ? 11.100 57.055 -5.104 1.00 35.78 ? ? ? ? ? 155 PRO A CB 1 ATOM 1186 C CG . PRO A 1 175 ? 11.268 55.639 -5.579 1.00 34.90 ? ? ? ? ? 155 PRO A CG 1 ATOM 1187 C CD . PRO A 1 175 ? 10.298 54.881 -4.722 1.00 34.60 ? ? ? ? ? 155 PRO A CD 1 ATOM 1188 N N . THR A 1 176 ? 10.404 59.119 -2.687 1.00 42.88 ? ? ? ? ? 156 THR A N 1 ATOM 1189 C CA . THR A 1 176 ? 9.537 60.211 -2.247 1.00 47.73 ? ? ? ? ? 156 THR A CA 1 ATOM 1190 C C . THR A 1 176 ? 8.967 60.830 -3.519 1.00 50.21 ? ? ? ? ? 156 THR A C 1 ATOM 1191 O O . THR A 1 176 ? 9.447 60.552 -4.622 1.00 49.96 ? ? ? ? ? 156 THR A O 1 ATOM 1192 C CB . THR A 1 176 ? 10.316 61.313 -1.482 1.00 48.16 ? ? ? ? ? 156 THR A CB 1 ATOM 1193 O OG1 . THR A 1 176 ? 11.321 61.878 -2.335 1.00 48.49 ? ? ? ? ? 156 THR A OG1 1 ATOM 1194 C CG2 . THR A 1 176 ? 10.976 60.743 -0.240 1.00 48.53 ? ? ? ? ? 156 THR A CG2 1 ATOM 1195 N N . ASP A 1 177 ? 7.941 61.660 -3.370 1.00 53.42 ? ? ? ? ? 157 ASP A N 1 ATOM 1196 C CA . ASP A 1 177 ? 7.325 62.311 -4.518 1.00 55.32 ? ? ? ? ? 157 ASP A CA 1 ATOM 1197 C C . ASP A 1 177 ? 8.394 63.108 -5.266 1.00 55.33 ? ? ? ? ? 157 ASP A C 1 ATOM 1198 O O . ASP A 1 177 ? 8.447 63.091 -6.495 1.00 55.94 ? ? ? ? ? 157 ASP A O 1 ATOM 1199 C CB . ASP A 1 177 ? 6.206 63.240 -4.043 1.00 58.59 ? ? ? ? ? 157 ASP A CB 1 ATOM 1200 C CG . ASP A 1 177 ? 5.110 62.498 -3.299 1.00 61.82 ? ? ? ? ? 157 ASP A CG 1 ATOM 1201 O OD1 . ASP A 1 177 ? 4.232 61.910 -3.967 1.00 63.10 ? ? ? ? ? 157 ASP A OD1 1 ATOM 1202 O OD2 . ASP A 1 177 ? 5.138 62.492 -2.046 1.00 64.16 ? ? ? ? ? 157 ASP A OD2 1 ATOM 1203 N N . GLU A 1 178 ? 9.253 63.792 -4.515 1.00 54.85 ? ? ? ? ? 158 GLU A N 1 ATOM 1204 C CA . GLU A 1 178 ? 10.321 64.586 -5.111 1.00 54.83 ? ? ? ? ? 158 GLU A CA 1 ATOM 1205 C C . GLU A 1 178 ? 11.225 63.706 -5.968 1.00 54.66 ? ? ? ? ? 158 GLU A C 1 ATOM 1206 O O . GLU A 1 178 ? 11.511 64.026 -7.123 1.00 53.88 ? ? ? ? ? 158 GLU A O 1 ATOM 1207 C CB . GLU A 1 178 ? 11.143 65.269 -4.018 1.00 55.27 ? ? ? ? ? 158 GLU A CB 1 ATOM 1208 N N . GLU A 1 179 ? 11.661 62.588 -5.396 1.00 54.13 ? ? ? ? ? 159 GLU A N 1 ATOM 1209 C CA . GLU A 1 179 ? 12.540 61.662 -6.094 1.00 52.40 ? ? ? ? ? 159 GLU A CA 1 ATOM 1210 C C . GLU A 1 179 ? 11.909 61.113 -7.361 1.00 51.63 ? ? ? ? ? 159 GLU A C 1 ATOM 1211 O O . GLU A 1 179 ? 12.585 60.937 -8.377 1.00 50.75 ? ? ? ? ? 159 GLU A O 1 ATOM 1212 C CB . GLU A 1 179 ? 12.929 60.513 -5.163 1.00 52.71 ? ? ? ? ? 159 GLU A CB 1 ATOM 1213 C CG . GLU A 1 179 ? 13.677 60.975 -3.923 1.00 53.38 ? ? ? ? ? 159 GLU A CG 1 ATOM 1214 C CD . GLU A 1 179 ? 14.144 59.822 -3.064 1.00 55.22 ? ? ? ? ? 159 GLU A CD 1 ATOM 1215 O OE1 . GLU A 1 179 ? 13.295 58.984 -2.690 1.00 53.22 ? ? ? ? ? 159 GLU A OE1 1 ATOM 1216 O OE2 . GLU A 1 179 ? 15.359 59.760 -2.760 1.00 54.86 ? ? ? ? ? 159 GLU A OE2 1 ATOM 1217 N N . LEU A 1 180 ? 10.612 60.843 -7.309 1.00 51.57 ? ? ? ? ? 160 LEU A N 1 ATOM 1218 C CA . LEU A 1 180 ? 9.924 60.313 -8.474 1.00 53.09 ? ? ? ? ? 160 LEU A CA 1 ATOM 1219 C C . LEU A 1 180 ? 9.874 61.306 -9.632 1.00 53.76 ? ? ? ? ? 160 LEU A C 1 ATOM 1220 O O . LEU A 1 180 ? 9.669 60.912 -10.779 1.00 54.67 ? ? ? ? ? 160 LEU A O 1 ATOM 1221 C CB . LEU A 1 180 ? 8.516 59.867 -8.088 1.00 53.63 ? ? ? ? ? 160 LEU A CB 1 ATOM 1222 C CG . LEU A 1 180 ? 8.530 58.579 -7.264 1.00 54.98 ? ? ? ? ? 160 LEU A CG 1 ATOM 1223 C CD1 . LEU A 1 180 ? 7.224 58.424 -6.499 1.00 56.32 ? ? ? ? ? 160 LEU A CD1 1 ATOM 1224 C CD2 . LEU A 1 180 ? 8.781 57.396 -8.196 1.00 54.87 ? ? ? ? ? 160 LEU A CD2 1 ATOM 1225 N N . LYS A 1 181 ? 10.073 62.587 -9.339 1.00 54.24 ? ? ? ? ? 161 LYS A N 1 ATOM 1226 C CA . LYS A 1 181 ? 10.056 63.614 -10.381 1.00 55.32 ? ? ? ? ? 161 LYS A CA 1 ATOM 1227 C C . LYS A 1 181 ? 11.329 63.579 -11.237 1.00 54.72 ? ? ? ? ? 161 LYS A C 1 ATOM 1228 O O . LYS A 1 181 ? 11.287 63.856 -12.438 1.00 56.53 ? ? ? ? ? 161 LYS A O 1 ATOM 1229 C CB . LYS A 1 181 ? 9.881 65.004 -9.751 1.00 54.83 ? ? ? ? ? 161 LYS A CB 1 ATOM 1230 N N . ASN A 1 182 ? 12.456 63.234 -10.620 1.00 53.87 ? ? ? ? ? 162 ASN A N 1 ATOM 1231 C CA . ASN A 1 182 ? 13.729 63.171 -11.337 1.00 52.58 ? ? ? ? ? 162 ASN A CA 1 ATOM 1232 C C . ASN A 1 182 ? 14.292 61.746 -11.387 1.00 51.04 ? ? ? ? ? 162 ASN A C 1 ATOM 1233 O O . ASN A 1 182 ? 15.471 61.546 -11.693 1.00 50.81 ? ? ? ? ? 162 ASN A O 1 ATOM 1234 C CB . ASN A 1 182 ? 14.742 64.109 -10.673 1.00 53.69 ? ? ? ? ? 162 ASN A CB 1 ATOM 1235 N N . PHE A 1 183 ? 13.446 60.760 -11.101 1.00 48.32 ? ? ? ? ? 163 PHE A N 1 ATOM 1236 C CA . PHE A 1 183 ? 13.870 59.365 -11.093 1.00 45.47 ? ? ? ? ? 163 PHE A CA 1 ATOM 1237 C C . PHE A 1 183 ? 14.515 58.899 -12.393 1.00 45.76 ? ? ? ? ? 163 PHE A C 1 ATOM 1238 O O . PHE A 1 183 ? 13.954 59.059 -13.478 1.00 46.56 ? ? ? ? ? 163 PHE A O 1 ATOM 1239 C CB . PHE A 1 183 ? 12.688 58.445 -10.756 1.00 42.13 ? ? ? ? ? 163 PHE A CB 1 ATOM 1240 C CG . PHE A 1 183 ? 13.050 56.977 -10.691 1.00 37.53 ? ? ? ? ? 163 PHE A CG 1 ATOM 1241 C CD1 . PHE A 1 183 ? 13.063 56.192 -11.845 1.00 36.68 ? ? ? ? ? 163 PHE A CD1 1 ATOM 1242 C CD2 . PHE A 1 183 ? 13.391 56.388 -9.477 1.00 35.17 ? ? ? ? ? 163 PHE A CD2 1 ATOM 1243 C CE1 . PHE A 1 183 ? 13.406 54.842 -11.790 1.00 37.74 ? ? ? ? ? 163 PHE A CE1 1 ATOM 1244 C CE2 . PHE A 1 183 ? 13.740 55.037 -9.408 1.00 34.54 ? ? ? ? ? 163 PHE A CE2 1 ATOM 1245 C CZ . PHE A 1 183 ? 13.749 54.263 -10.561 1.00 35.64 ? ? ? ? ? 163 PHE A CZ 1 ATOM 1246 N N . LYS A 1 184 ? 15.706 58.328 -12.264 1.00 44.64 ? ? ? ? ? 164 LYS A N 1 ATOM 1247 C CA . LYS A 1 184 ? 16.434 57.793 -13.401 1.00 43.82 ? ? ? ? ? 164 LYS A CA 1 ATOM 1248 C C . LYS A 1 184 ? 16.518 56.294 -13.180 1.00 42.82 ? ? ? ? ? 164 LYS A C 1 ATOM 1249 O O . LYS A 1 184 ? 16.950 55.838 -12.119 1.00 43.19 ? ? ? ? ? 164 LYS A O 1 ATOM 1250 C CB . LYS A 1 184 ? 17.838 58.395 -13.474 1.00 43.29 ? ? ? ? ? 164 LYS A CB 1 ATOM 1251 N N . ALA A 1 185 ? 16.084 55.529 -14.171 1.00 41.46 ? ? ? ? ? 165 ALA A N 1 ATOM 1252 C CA . ALA A 1 185 ? 16.131 54.083 -14.077 1.00 41.14 ? ? ? ? ? 165 ALA A CA 1 ATOM 1253 C C . ALA A 1 185 ? 17.499 53.580 -14.540 1.00 40.87 ? ? ? ? ? 165 ALA A C 1 ATOM 1254 O O . ALA A 1 185 ? 17.767 53.531 -15.735 1.00 40.63 ? ? ? ? ? 165 ALA A O 1 ATOM 1255 C CB . ALA A 1 185 ? 15.030 53.476 -14.934 1.00 40.32 ? ? ? ? ? 165 ALA A CB 1 ATOM 1256 N N . ASP A 1 186 ? 18.364 53.219 -13.594 1.00 40.09 ? ? ? ? ? 166 ASP A N 1 ATOM 1257 C CA . ASP A 1 186 ? 19.697 52.696 -13.913 1.00 38.18 ? ? ? ? ? 166 ASP A CA 1 ATOM 1258 C C . ASP A 1 186 ? 19.610 51.238 -14.403 1.00 37.24 ? ? ? ? ? 166 ASP A C 1 ATOM 1259 O O . ASP A 1 186 ? 20.453 50.770 -15.170 1.00 36.21 ? ? ? ? ? 166 ASP A O 1 ATOM 1260 C CB . ASP A 1 186 ? 20.590 52.754 -12.673 1.00 38.79 ? ? ? ? ? 166 ASP A CB 1 ATOM 1261 C CG . ASP A 1 186 ? 20.725 54.149 -12.119 1.00 38.17 ? ? ? ? ? 166 ASP A CG 1 ATOM 1262 O OD1 . ASP A 1 186 ? 21.226 55.021 -12.859 1.00 38.67 ? ? ? ? ? 166 ASP A OD1 1 ATOM 1263 O OD2 . ASP A 1 186 ? 20.339 54.380 -10.950 1.00 38.34 ? ? ? ? ? 166 ASP A OD2 1 ATOM 1264 N N . PHE A 1 187 ? 18.599 50.518 -13.925 1.00 35.17 ? ? ? ? ? 167 PHE A N 1 ATOM 1265 C CA . PHE A 1 187 ? 18.381 49.132 -14.316 1.00 33.81 ? ? ? ? ? 167 PHE A CA 1 ATOM 1266 C C . PHE A 1 187 ? 16.893 48.940 -14.538 1.00 33.29 ? ? ? ? ? 167 PHE A C 1 ATOM 1267 O O . PHE A 1 187 ? 16.071 49.440 -13.765 1.00 31.44 ? ? ? ? ? 167 PHE A O 1 ATOM 1268 C CB . PHE A 1 187 ? 18.821 48.164 -13.211 1.00 34.51 ? ? ? ? ? 167 PHE A CB 1 ATOM 1269 C CG . PHE A 1 187 ? 19.832 47.165 -13.662 1.00 36.74 ? ? ? ? ? 167 PHE A CG 1 ATOM 1270 C CD1 . PHE A 1 187 ? 21.188 47.476 -13.646 1.00 37.67 ? ? ? ? ? 167 PHE A CD1 1 ATOM 1271 C CD2 . PHE A 1 187 ? 19.430 45.941 -14.165 1.00 39.07 ? ? ? ? ? 167 PHE A CD2 1 ATOM 1272 C CE1 . PHE A 1 187 ? 22.131 46.579 -14.136 1.00 37.99 ? ? ? ? ? 167 PHE A CE1 1 ATOM 1273 C CE2 . PHE A 1 187 ? 20.355 45.040 -14.658 1.00 39.83 ? ? ? ? ? 167 PHE A CE2 1 ATOM 1274 C CZ . PHE A 1 187 ? 21.713 45.359 -14.645 1.00 39.68 ? ? ? ? ? 167 PHE A CZ 1 ATOM 1275 N N . THR A 1 188 ? 16.553 48.204 -15.583 1.00 32.34 ? ? ? ? ? 168 THR A N 1 ATOM 1276 C CA . THR A 1 188 ? 15.156 47.934 -15.874 1.00 32.44 ? ? ? ? ? 168 THR A CA 1 ATOM 1277 C C . THR A 1 188 ? 14.952 46.433 -15.836 1.00 30.47 ? ? ? ? ? 168 THR A C 1 ATOM 1278 O O . THR A 1 188 ? 15.708 45.680 -16.448 1.00 31.96 ? ? ? ? ? 168 THR A O 1 ATOM 1279 C CB . THR A 1 188 ? 14.773 48.457 -17.267 1.00 33.22 ? ? ? ? ? 168 THR A CB 1 ATOM 1280 O OG1 . THR A 1 188 ? 14.932 49.881 -17.304 1.00 33.71 ? ? ? ? ? 168 THR A OG1 1 ATOM 1281 C CG2 . THR A 1 188 ? 13.335 48.097 -17.589 1.00 34.44 ? ? ? ? ? 168 THR A CG2 1 ATOM 1282 N N . VAL A 1 189 ? 13.945 46.000 -15.091 1.00 30.88 ? ? ? ? ? 169 VAL A N 1 ATOM 1283 C CA . VAL A 1 189 ? 13.633 44.588 -14.988 1.00 29.71 ? ? ? ? ? 169 VAL A CA 1 ATOM 1284 C C . VAL A 1 189 ? 12.378 44.325 -15.810 1.00 30.45 ? ? ? ? ? 169 VAL A C 1 ATOM 1285 O O . VAL A 1 189 ? 11.314 44.864 -15.525 1.00 29.63 ? ? ? ? ? 169 VAL A O 1 ATOM 1286 C CB . VAL A 1 189 ? 13.353 44.183 -13.522 1.00 29.85 ? ? ? ? ? 169 VAL A CB 1 ATOM 1287 C CG1 . VAL A 1 189 ? 12.991 42.705 -13.432 1.00 28.05 ? ? ? ? ? 169 VAL A CG1 1 ATOM 1288 C CG2 . VAL A 1 189 ? 14.573 44.488 -12.669 1.00 32.72 ? ? ? ? ? 169 VAL A CG2 1 ATOM 1289 N N . LEU A 1 190 ? 12.504 43.512 -16.847 1.00 31.38 ? ? ? ? ? 170 LEU A N 1 ATOM 1290 C CA . LEU A 1 190 ? 11.331 43.187 -17.656 1.00 32.32 ? ? ? ? ? 170 LEU A CA 1 ATOM 1291 C C . LEU A 1 190 ? 10.896 41.782 -17.245 1.00 31.46 ? ? ? ? ? 170 LEU A C 1 ATOM 1292 O O . LEU A 1 190 ? 11.562 40.788 -17.554 1.00 30.72 ? ? ? ? ? 170 LEU A O 1 ATOM 1293 C CB . LEU A 1 190 ? 11.674 43.243 -19.144 1.00 32.73 ? ? ? ? ? 170 LEU A CB 1 ATOM 1294 C CG . LEU A 1 190 ? 12.149 44.598 -19.688 1.00 32.51 ? ? ? ? ? 170 LEU A CG 1 ATOM 1295 C CD1 . LEU A 1 190 ? 12.470 44.432 -21.150 1.00 32.26 ? ? ? ? ? 170 LEU A CD1 1 ATOM 1296 C CD2 . LEU A 1 190 ? 11.093 45.683 -19.491 1.00 30.45 ? ? ? ? ? 170 LEU A CD2 1 ATOM 1297 N N . ASN A 1 191 ? 9.797 41.716 -16.504 1.00 32.58 ? ? ? ? ? 171 ASN A N 1 ATOM 1298 C CA . ASN A 1 191 ? 9.276 40.444 -16.036 1.00 35.67 ? ? ? ? ? 171 ASN A CA 1 ATOM 1299 C C . ASN A 1 191 ? 8.327 39.813 -17.065 1.00 36.14 ? ? ? ? ? 171 ASN A C 1 ATOM 1300 O O . ASN A 1 191 ? 7.173 40.221 -17.202 1.00 36.67 ? ? ? ? ? 171 ASN A O 1 ATOM 1301 C CB . ASN A 1 191 ? 8.544 40.625 -14.704 1.00 34.95 ? ? ? ? ? 171 ASN A CB 1 ATOM 1302 C CG . ASN A 1 191 ? 8.341 39.312 -13.973 1.00 38.19 ? ? ? ? ? 171 ASN A CG 1 ATOM 1303 O OD1 . ASN A 1 191 ? 7.967 38.307 -14.577 1.00 36.37 ? ? ? ? ? 171 ASN A OD1 1 ATOM 1304 N ND2 . ASN A 1 191 ? 8.583 39.314 -12.660 1.00 39.18 ? ? ? ? ? 171 ASN A ND2 1 ATOM 1305 N N . GLY A 1 192 ? 8.837 38.822 -17.788 1.00 37.74 ? ? ? ? ? 172 GLY A N 1 ATOM 1306 C CA . GLY A 1 192 ? 8.033 38.128 -18.776 1.00 37.58 ? ? ? ? ? 172 GLY A CA 1 ATOM 1307 C C . GLY A 1 192 ? 7.794 36.703 -18.314 1.00 37.05 ? ? ? ? ? 172 GLY A C 1 ATOM 1308 O O . GLY A 1 192 ? 8.037 35.749 -19.053 1.00 38.91 ? ? ? ? ? 172 GLY A O 1 ATOM 1309 N N . ALA A 1 193 ? 7.311 36.557 -17.084 1.00 36.14 ? ? ? ? ? 173 ALA A N 1 ATOM 1310 C CA . ALA A 1 193 ? 7.062 35.246 -16.509 1.00 36.47 ? ? ? ? ? 173 ALA A CA 1 ATOM 1311 C C . ALA A 1 193 ? 6.148 34.391 -17.375 1.00 38.37 ? ? ? ? ? 173 ALA A C 1 ATOM 1312 O O . ALA A 1 193 ? 6.310 33.171 -17.438 1.00 36.96 ? ? ? ? ? 173 ALA A O 1 ATOM 1313 C CB . ALA A 1 193 ? 6.463 35.399 -15.112 1.00 36.24 ? ? ? ? ? 173 ALA A CB 1 ATOM 1314 N N . LYS A 1 194 ? 5.195 35.037 -18.044 1.00 39.67 ? ? ? ? ? 174 LYS A N 1 ATOM 1315 C CA . LYS A 1 194 ? 4.238 34.327 -18.889 1.00 42.44 ? ? ? ? ? 174 LYS A CA 1 ATOM 1316 C C . LYS A 1 194 ? 4.788 33.758 -20.200 1.00 43.70 ? ? ? ? ? 174 LYS A C 1 ATOM 1317 O O . LYS A 1 194 ? 4.147 32.907 -20.817 1.00 44.80 ? ? ? ? ? 174 LYS A O 1 ATOM 1318 C CB . LYS A 1 194 ? 3.031 35.230 -19.183 1.00 43.75 ? ? ? ? ? 174 LYS A CB 1 ATOM 1319 C CG . LYS A 1 194 ? 2.270 35.671 -17.925 1.00 43.79 ? ? ? ? ? 174 LYS A CG 1 ATOM 1320 C CD . LYS A 1 194 ? 0.884 36.214 -18.237 1.00 42.86 ? ? ? ? ? 174 LYS A CD 1 ATOM 1321 C CE . LYS A 1 194 ? 0.121 36.512 -16.951 1.00 42.96 ? ? ? ? ? 174 LYS A CE 1 ATOM 1322 N NZ . LYS A 1 194 ? -1.272 36.967 -17.212 1.00 45.49 ? ? ? ? ? 174 LYS A NZ 1 ATOM 1323 N N . CYS A 1 195 ? 5.961 34.213 -20.636 1.00 43.18 ? ? ? ? ? 175 CYS A N 1 ATOM 1324 C CA . CYS A 1 195 ? 6.531 33.694 -21.878 1.00 44.00 ? ? ? ? ? 175 CYS A CA 1 ATOM 1325 C C . CYS A 1 195 ? 7.659 32.695 -21.622 1.00 45.08 ? ? ? ? ? 175 CYS A C 1 ATOM 1326 O O . CYS A 1 195 ? 8.247 32.667 -20.539 1.00 45.15 ? ? ? ? ? 175 CYS A O 1 ATOM 1327 C CB . CYS A 1 195 ? 7.055 34.837 -22.757 1.00 44.65 ? ? ? ? ? 175 CYS A CB 1 ATOM 1328 S SG . CYS A 1 195 ? 8.739 35.430 -22.349 1.00 45.42 ? ? ? ? ? 175 CYS A SG 1 ATOM 1329 N N . THR A 1 196 ? 7.928 31.854 -22.617 1.00 44.67 ? ? ? ? ? 176 THR A N 1 ATOM 1330 C CA . THR A 1 196 ? 9.001 30.870 -22.546 1.00 45.52 ? ? ? ? ? 176 THR A CA 1 ATOM 1331 C C . THR A 1 196 ? 9.796 30.955 -23.853 1.00 46.18 ? ? ? ? ? 176 THR A C 1 ATOM 1332 O O . THR A 1 196 ? 9.269 31.374 -24.881 1.00 45.14 ? ? ? ? ? 176 THR A O 1 ATOM 1333 C CB . THR A 1 196 ? 8.470 29.421 -22.343 1.00 47.19 ? ? ? ? ? 176 THR A CB 1 ATOM 1334 O OG1 . THR A 1 196 ? 7.369 29.173 -23.227 1.00 48.43 ? ? ? ? ? 176 THR A OG1 1 ATOM 1335 C CG2 . THR A 1 196 ? 8.026 29.210 -20.901 1.00 47.17 ? ? ? ? ? 176 THR A CG2 1 ATOM 1336 N N . ASN A 1 197 ? 11.068 30.577 -23.797 1.00 45.85 ? ? ? ? ? 177 ASN A N 1 ATOM 1337 C CA . ASN A 1 197 ? 11.953 30.631 -24.952 1.00 46.84 ? ? ? ? ? 177 ASN A CA 1 ATOM 1338 C C . ASN A 1 197 ? 11.942 29.319 -25.740 1.00 48.77 ? ? ? ? ? 177 ASN A C 1 ATOM 1339 O O . ASN A 1 197 ? 12.415 28.284 -25.261 1.00 48.72 ? ? ? ? ? 177 ASN A O 1 ATOM 1340 C CB . ASN A 1 197 ? 13.373 30.967 -24.483 1.00 44.42 ? ? ? ? ? 177 ASN A CB 1 ATOM 1341 C CG . ASN A 1 197 ? 14.406 30.827 -25.586 1.00 44.53 ? ? ? ? ? 177 ASN A CG 1 ATOM 1342 O OD1 . ASN A 1 197 ? 14.114 31.057 -26.757 1.00 42.77 ? ? ? ? ? 177 ASN A OD1 1 ATOM 1343 N ND2 . ASN A 1 197 ? 15.629 30.464 -25.209 1.00 41.15 ? ? ? ? ? 177 ASN A ND2 1 ATOM 1344 N N . PRO A 1 198 ? 11.402 29.353 -26.970 1.00 50.04 ? ? ? ? ? 178 PRO A N 1 ATOM 1345 C CA . PRO A 1 198 ? 11.310 28.184 -27.850 1.00 50.55 ? ? ? ? ? 178 PRO A CA 1 ATOM 1346 C C . PRO A 1 198 ? 12.630 27.738 -28.477 1.00 51.22 ? ? ? ? ? 178 PRO A C 1 ATOM 1347 O O . PRO A 1 198 ? 12.799 26.564 -28.810 1.00 51.50 ? ? ? ? ? 178 PRO A O 1 ATOM 1348 C CB . PRO A 1 198 ? 10.300 28.635 -28.896 1.00 50.93 ? ? ? ? ? 178 PRO A CB 1 ATOM 1349 C CG . PRO A 1 198 ? 10.620 30.087 -29.040 1.00 50.99 ? ? ? ? ? 178 PRO A CG 1 ATOM 1350 C CD . PRO A 1 198 ? 10.772 30.529 -27.600 1.00 50.09 ? ? ? ? ? 178 PRO A CD 1 ATOM 1351 N N . ASN A 1 199 ? 13.568 28.666 -28.626 1.00 50.71 ? ? ? ? ? 179 ASN A N 1 ATOM 1352 C CA . ASN A 1 199 ? 14.855 28.349 -29.238 1.00 50.17 ? ? ? ? ? 179 ASN A CA 1 ATOM 1353 C C . ASN A 1 199 ? 15.969 28.014 -28.260 1.00 49.94 ? ? ? ? ? 179 ASN A C 1 ATOM 1354 O O . ASN A 1 199 ? 17.136 28.070 -28.632 1.00 48.96 ? ? ? ? ? 179 ASN A O 1 ATOM 1355 C CB . ASN A 1 199 ? 15.322 29.522 -30.101 1.00 51.40 ? ? ? ? ? 179 ASN A CB 1 ATOM 1356 C CG . ASN A 1 199 ? 14.269 29.972 -31.090 1.00 53.93 ? ? ? ? ? 179 ASN A CG 1 ATOM 1357 O OD1 . ASN A 1 199 ? 13.820 29.189 -31.932 1.00 54.07 ? ? ? ? ? 179 ASN A OD1 1 ATOM 1358 N ND2 . ASN A 1 199 ? 13.864 31.239 -30.994 1.00 51.34 ? ? ? ? ? 179 ASN A ND2 1 ATOM 1359 N N . TRP A 1 200 ? 15.629 27.644 -27.029 1.00 49.74 ? ? ? ? ? 180 TRP A N 1 ATOM 1360 C CA . TRP A 1 200 ? 16.669 27.370 -26.037 1.00 49.18 ? ? ? ? ? 180 TRP A CA 1 ATOM 1361 C C . TRP A 1 200 ? 17.658 26.251 -26.360 1.00 48.56 ? ? ? ? ? 180 TRP A C 1 ATOM 1362 O O . TRP A 1 200 ? 18.829 26.325 -25.980 1.00 46.85 ? ? ? ? ? 180 TRP A O 1 ATOM 1363 C CB . TRP A 1 200 ? 16.048 27.128 -24.657 1.00 49.02 ? ? ? ? ? 180 TRP A CB 1 ATOM 1364 C CG . TRP A 1 200 ? 15.235 25.881 -24.522 1.00 49.28 ? ? ? ? ? 180 TRP A CG 1 ATOM 1365 C CD1 . TRP A 1 200 ? 13.910 25.729 -24.815 1.00 48.58 ? ? ? ? ? 180 TRP A CD1 1 ATOM 1366 C CD2 . TRP A 1 200 ? 15.675 24.625 -23.985 1.00 48.59 ? ? ? ? ? 180 TRP A CD2 1 ATOM 1367 N NE1 . TRP A 1 200 ? 13.494 24.459 -24.481 1.00 48.21 ? ? ? ? ? 180 TRP A NE1 1 ATOM 1368 C CE2 . TRP A 1 200 ? 14.557 23.761 -23.970 1.00 47.82 ? ? ? ? ? 180 TRP A CE2 1 ATOM 1369 C CE3 . TRP A 1 200 ? 16.906 24.147 -23.510 1.00 48.48 ? ? ? ? ? 180 TRP A CE3 1 ATOM 1370 C CZ2 . TRP A 1 200 ? 14.631 22.446 -23.499 1.00 48.36 ? ? ? ? ? 180 TRP A CZ2 1 ATOM 1371 C CZ3 . TRP A 1 200 ? 16.981 22.842 -23.042 1.00 48.72 ? ? ? ? ? 180 TRP A CZ3 1 ATOM 1372 C CH2 . TRP A 1 200 ? 15.848 22.006 -23.038 1.00 49.08 ? ? ? ? ? 180 TRP A CH2 1 ATOM 1373 N N . LYS A 1 201 ? 17.206 25.215 -27.056 1.00 48.66 ? ? ? ? ? 181 LYS A N 1 ATOM 1374 C CA . LYS A 1 201 ? 18.104 24.114 -27.397 1.00 49.57 ? ? ? ? ? 181 LYS A CA 1 ATOM 1375 C C . LYS A 1 201 ? 19.151 24.589 -28.401 1.00 49.11 ? ? ? ? ? 181 LYS A C 1 ATOM 1376 O O . LYS A 1 201 ? 20.354 24.379 -28.216 1.00 48.55 ? ? ? ? ? 181 LYS A O 1 ATOM 1377 C CB . LYS A 1 201 ? 17.310 22.946 -27.980 1.00 50.21 ? ? ? ? ? 181 LYS A CB 1 ATOM 1378 C CG . LYS A 1 201 ? 16.409 22.255 -26.974 1.00 53.25 ? ? ? ? ? 181 LYS A CG 1 ATOM 1379 C CD . LYS A 1 201 ? 15.471 21.271 -27.662 1.00 55.62 ? ? ? ? ? 181 LYS A CD 1 ATOM 1380 C CE . LYS A 1 201 ? 14.690 20.421 -26.658 1.00 57.92 ? ? ? ? ? 181 LYS A CE 1 ATOM 1381 N NZ . LYS A 1 201 ? 15.583 19.520 -25.862 1.00 58.42 ? ? ? ? ? 181 LYS A NZ 1 ATOM 1382 N N . GLU A 1 202 ? 18.674 25.234 -29.460 1.00 49.34 ? ? ? ? ? 182 GLU A N 1 ATOM 1383 C CA . GLU A 1 202 ? 19.529 25.764 -30.516 1.00 50.16 ? ? ? ? ? 182 GLU A CA 1 ATOM 1384 C C . GLU A 1 202 ? 20.547 26.716 -29.904 1.00 50.07 ? ? ? ? ? 182 GLU A C 1 ATOM 1385 O O . GLU A 1 202 ? 21.700 26.779 -30.338 1.00 50.28 ? ? ? ? ? 182 GLU A O 1 ATOM 1386 C CB . GLU A 1 202 ? 18.668 26.516 -31.534 1.00 51.89 ? ? ? ? ? 182 GLU A CB 1 ATOM 1387 C CG . GLU A 1 202 ? 19.391 27.008 -32.776 1.00 55.37 ? ? ? ? ? 182 GLU A CG 1 ATOM 1388 C CD . GLU A 1 202 ? 18.423 27.613 -33.781 1.00 57.81 ? ? ? ? ? 182 GLU A CD 1 ATOM 1389 O OE1 . GLU A 1 202 ? 17.281 27.112 -33.855 1.00 59.11 ? ? ? ? ? 182 GLU A OE1 1 ATOM 1390 O OE2 . GLU A 1 202 ? 18.793 28.575 -34.500 1.00 60.40 ? ? ? ? ? 182 GLU A OE2 1 ATOM 1391 N N . GLN A 1 203 ? 20.109 27.450 -28.882 1.00 49.27 ? ? ? ? ? 183 GLN A N 1 ATOM 1392 C CA . GLN A 1 203 ? 20.957 28.430 -28.212 1.00 47.53 ? ? ? ? ? 183 GLN A CA 1 ATOM 1393 C C . GLN A 1 203 ? 21.862 27.849 -27.134 1.00 46.65 ? ? ? ? ? 183 GLN A C 1 ATOM 1394 O O . GLN A 1 203 ? 22.732 28.544 -26.614 1.00 47.71 ? ? ? ? ? 183 GLN A O 1 ATOM 1395 C CB . GLN A 1 203 ? 20.084 29.538 -27.635 1.00 46.54 ? ? ? ? ? 183 GLN A CB 1 ATOM 1396 C CG . GLN A 1 203 ? 19.218 30.197 -28.691 1.00 46.64 ? ? ? ? ? 183 GLN A CG 1 ATOM 1397 C CD . GLN A 1 203 ? 18.195 31.136 -28.100 1.00 45.20 ? ? ? ? ? 183 GLN A CD 1 ATOM 1398 O OE1 . GLN A 1 203 ? 17.560 30.819 -27.100 1.00 47.15 ? ? ? ? ? 183 GLN A OE1 1 ATOM 1399 N NE2 . GLN A 1 203 ? 18.015 32.292 -28.724 1.00 46.75 ? ? ? ? ? 183 GLN A NE2 1 ATOM 1400 N N . GLY A 1 204 ? 21.658 26.577 -26.804 1.00 46.27 ? ? ? ? ? 184 GLY A N 1 ATOM 1401 C CA . GLY A 1 204 ? 22.489 25.922 -25.810 1.00 45.37 ? ? ? ? ? 184 GLY A CA 1 ATOM 1402 C C . GLY A 1 204 ? 22.204 26.320 -24.375 1.00 45.56 ? ? ? ? ? 184 GLY A C 1 ATOM 1403 O O . GLY A 1 204 ? 23.071 26.200 -23.506 1.00 44.39 ? ? ? ? ? 184 GLY A O 1 ATOM 1404 N N . LEU A 1 205 ? 20.984 26.784 -24.120 1.00 44.43 ? ? ? ? ? 185 LEU A N 1 ATOM 1405 C CA . LEU A 1 205 ? 20.606 27.192 -22.778 1.00 43.77 ? ? ? ? ? 185 LEU A CA 1 ATOM 1406 C C . LEU A 1 205 ? 20.129 25.986 -21.983 1.00 44.43 ? ? ? ? ? 185 LEU A C 1 ATOM 1407 O O . LEU A 1 205 ? 19.958 24.896 -22.538 1.00 44.41 ? ? ? ? ? 185 LEU A O 1 ATOM 1408 C CB . LEU A 1 205 ? 19.528 28.270 -22.847 1.00 42.77 ? ? ? ? ? 185 LEU A CB 1 ATOM 1409 C CG . LEU A 1 205 ? 19.953 29.488 -23.670 1.00 42.18 ? ? ? ? ? 185 LEU A CG 1 ATOM 1410 C CD1 . LEU A 1 205 ? 18.865 30.548 -23.624 1.00 42.36 ? ? ? ? ? 185 LEU A CD1 1 ATOM 1411 C CD2 . LEU A 1 205 ? 21.265 30.049 -23.125 1.00 43.55 ? ? ? ? ? 185 LEU A CD2 1 ATOM 1412 N N . ASN A 1 206 ? 19.931 26.187 -20.682 1.00 43.13 ? ? ? ? ? 186 ASN A N 1 ATOM 1413 C CA . ASN A 1 206 ? 19.503 25.133 -19.762 1.00 43.11 ? ? ? ? ? 186 ASN A CA 1 ATOM 1414 C C . ASN A 1 206 ? 18.079 24.627 -19.947 1.00 42.46 ? ? ? ? ? 186 ASN A C 1 ATOM 1415 O O . ASN A 1 206 ? 17.822 23.423 -19.834 1.00 42.43 ? ? ? ? ? 186 ASN A O 1 ATOM 1416 C CB . ASN A 1 206 ? 19.650 25.616 -18.315 1.00 42.42 ? ? ? ? ? 186 ASN A CB 1 ATOM 1417 C CG . ASN A 1 206 ? 19.212 24.575 -17.304 1.00 43.59 ? ? ? ? ? 186 ASN A CG 1 ATOM 1418 O OD1 . ASN A 1 206 ? 19.880 23.556 -17.116 1.00 42.39 ? ? ? ? ? 186 ASN A OD1 1 ATOM 1419 N ND2 . ASN A 1 206 ? 18.080 24.823 -16.647 1.00 43.43 ? ? ? ? ? 186 ASN A ND2 1 ATOM 1420 N N . SER A 1 207 ? 17.157 25.551 -20.199 1.00 41.37 ? ? ? ? ? 187 SER A N 1 ATOM 1421 C CA . SER A 1 207 ? 15.743 25.223 -20.376 1.00 41.14 ? ? ? ? ? 187 SER A CA 1 ATOM 1422 C C . SER A 1 207 ? 15.049 26.346 -21.138 1.00 40.66 ? ? ? ? ? 187 SER A C 1 ATOM 1423 O O . SER A 1 207 ? 15.693 27.282 -21.618 1.00 39.70 ? ? ? ? ? 187 SER A O 1 ATOM 1424 C CB . SER A 1 207 ? 15.056 25.062 -19.016 1.00 42.20 ? ? ? ? ? 187 SER A CB 1 ATOM 1425 O OG . SER A 1 207 ? 14.874 26.327 -18.385 1.00 43.84 ? ? ? ? ? 187 SER A OG 1 ATOM 1426 N N . GLU A 1 208 ? 13.726 26.259 -21.226 1.00 38.98 ? ? ? ? ? 188 GLU A N 1 ATOM 1427 C CA . GLU A 1 208 ? 12.947 27.268 -21.932 1.00 40.43 ? ? ? ? ? 188 GLU A CA 1 ATOM 1428 C C . GLU A 1 208 ? 12.774 28.527 -21.075 1.00 39.39 ? ? ? ? ? 188 GLU A C 1 ATOM 1429 O O . GLU A 1 208 ? 12.241 29.540 -21.530 1.00 39.10 ? ? ? ? ? 188 GLU A O 1 ATOM 1430 C CB . GLU A 1 208 ? 11.571 26.697 -22.286 1.00 41.54 ? ? ? ? ? 188 GLU A CB 1 ATOM 1431 C CG . GLU A 1 208 ? 10.613 26.608 -21.095 1.00 44.03 ? ? ? ? ? 188 GLU A CG 1 ATOM 1432 C CD . GLU A 1 208 ? 9.364 25.797 -21.405 1.00 47.01 ? ? ? ? ? 188 GLU A CD 1 ATOM 1433 O OE1 . GLU A 1 208 ? 8.997 25.702 -22.596 1.00 48.84 ? ? ? ? ? 188 GLU A OE1 1 ATOM 1434 O OE2 . GLU A 1 208 ? 8.747 25.265 -20.459 1.00 46.51 ? ? ? ? ? 188 GLU A OE2 1 ATOM 1435 N N . ASN A 1 209 ? 13.233 28.449 -19.832 1.00 38.91 ? ? ? ? ? 189 ASN A N 1 ATOM 1436 C CA . ASN A 1 209 ? 13.121 29.563 -18.901 1.00 37.58 ? ? ? ? ? 189 ASN A CA 1 ATOM 1437 C C . ASN A 1 209 ? 14.437 30.330 -18.885 1.00 37.00 ? ? ? ? ? 189 ASN A C 1 ATOM 1438 O O . ASN A 1 209 ? 15.456 29.842 -19.387 1.00 37.03 ? ? ? ? ? 189 ASN A O 1 ATOM 1439 C CB . ASN A 1 209 ? 12.799 29.024 -17.507 1.00 38.50 ? ? ? ? ? 189 ASN A CB 1 ATOM 1440 C CG . ASN A 1 209 ? 11.647 28.026 -17.518 1.00 38.72 ? ? ? ? ? 189 ASN A CG 1 ATOM 1441 O OD1 . ASN A 1 209 ? 10.483 28.403 -17.668 1.00 37.92 ? ? ? ? ? 189 ASN A OD1 1 ATOM 1442 N ND2 . ASN A 1 209 ? 11.973 26.739 -17.366 1.00 38.97 ? ? ? ? ? 189 ASN A ND2 1 ATOM 1443 N N . PHE A 1 210 ? 14.425 31.532 -18.318 1.00 33.93 ? ? ? ? ? 190 PHE A N 1 ATOM 1444 C CA . PHE A 1 210 ? 15.639 32.333 -18.270 1.00 33.69 ? ? ? ? ? 190 PHE A CA 1 ATOM 1445 C C . PHE A 1 210 ? 15.561 33.535 -17.336 1.00 32.26 ? ? ? ? ? 190 PHE A C 1 ATOM 1446 O O . PHE A 1 210 ? 14.515 34.141 -17.166 1.00 31.74 ? ? ? ? ? 190 PHE A O 1 ATOM 1447 C CB . PHE A 1 210 ? 15.988 32.841 -19.673 1.00 33.51 ? ? ? ? ? 190 PHE A CB 1 ATOM 1448 C CG . PHE A 1 210 ? 14.851 33.554 -20.358 1.00 35.18 ? ? ? ? ? 190 PHE A CG 1 ATOM 1449 C CD1 . PHE A 1 210 ? 13.840 32.832 -20.997 1.00 33.76 ? ? ? ? ? 190 PHE A CD1 1 ATOM 1450 C CD2 . PHE A 1 210 ? 14.789 34.946 -20.370 1.00 34.71 ? ? ? ? ? 190 PHE A CD2 1 ATOM 1451 C CE1 . PHE A 1 210 ? 12.790 33.488 -21.632 1.00 32.24 ? ? ? ? ? 190 PHE A CE1 1 ATOM 1452 C CE2 . PHE A 1 210 ? 13.737 35.614 -21.003 1.00 35.63 ? ? ? ? ? 190 PHE A CE2 1 ATOM 1453 C CZ . PHE A 1 210 ? 12.739 34.884 -21.636 1.00 33.84 ? ? ? ? ? 190 PHE A CZ 1 ATOM 1454 N N . VAL A 1 211 ? 16.703 33.859 -16.739 1.00 32.38 ? ? ? ? ? 191 VAL A N 1 ATOM 1455 C CA . VAL A 1 211 ? 16.859 35.009 -15.861 1.00 29.15 ? ? ? ? ? 191 VAL A CA 1 ATOM 1456 C C . VAL A 1 211 ? 18.206 35.500 -16.365 1.00 29.45 ? ? ? ? ? 191 VAL A C 1 ATOM 1457 O O . VAL A 1 211 ? 19.250 34.982 -15.979 1.00 28.27 ? ? ? ? ? 191 VAL A O 1 ATOM 1458 C CB . VAL A 1 211 ? 16.967 34.602 -14.380 1.00 29.98 ? ? ? ? ? 191 VAL A CB 1 ATOM 1459 C CG1 . VAL A 1 211 ? 17.038 35.863 -13.505 1.00 26.91 ? ? ? ? ? 191 VAL A CG1 1 ATOM 1460 C CG2 . VAL A 1 211 ? 15.761 33.745 -13.986 1.00 26.34 ? ? ? ? ? 191 VAL A CG2 1 ATOM 1461 N N . ALA A 1 212 ? 18.166 36.474 -17.269 1.00 30.64 ? ? ? ? ? 192 ALA A N 1 ATOM 1462 C CA . ALA A 1 212 ? 19.379 36.981 -17.894 1.00 30.86 ? ? ? ? ? 192 ALA A CA 1 ATOM 1463 C C . ALA A 1 212 ? 19.638 38.434 -17.581 1.00 28.93 ? ? ? ? ? 192 ALA A C 1 ATOM 1464 O O . ALA A 1 212 ? 18.720 39.234 -17.468 1.00 30.34 ? ? ? ? ? 192 ALA A O 1 ATOM 1465 C CB . ALA A 1 212 ? 19.293 36.778 -19.413 1.00 31.90 ? ? ? ? ? 192 ALA A CB 1 ATOM 1466 N N . PHE A 1 213 ? 20.917 38.759 -17.468 1.00 29.57 ? ? ? ? ? 193 PHE A N 1 ATOM 1467 C CA . PHE A 1 213 ? 21.350 40.105 -17.152 1.00 29.67 ? ? ? ? ? 193 PHE A CA 1 ATOM 1468 C C . PHE A 1 213 ? 22.307 40.670 -18.181 1.00 31.00 ? ? ? ? ? 193 PHE A C 1 ATOM 1469 O O . PHE A 1 213 ? 23.251 40.000 -18.588 1.00 31.84 ? ? ? ? ? 193 PHE A O 1 ATOM 1470 C CB . PHE A 1 213 ? 22.078 40.132 -15.798 1.00 28.00 ? ? ? ? ? 193 PHE A CB 1 ATOM 1471 C CG . PHE A 1 213 ? 21.270 39.578 -14.665 1.00 27.25 ? ? ? ? ? 193 PHE A CG 1 ATOM 1472 C CD1 . PHE A 1 213 ? 21.192 38.211 -14.461 1.00 28.22 ? ? ? ? ? 193 PHE A CD1 1 ATOM 1473 C CD2 . PHE A 1 213 ? 20.575 40.427 -13.818 1.00 26.60 ? ? ? ? ? 193 PHE A CD2 1 ATOM 1474 C CE1 . PHE A 1 213 ? 20.423 37.677 -13.427 1.00 29.31 ? ? ? ? ? 193 PHE A CE1 1 ATOM 1475 C CE2 . PHE A 1 213 ? 19.796 39.914 -12.775 1.00 27.58 ? ? ? ? ? 193 PHE A CE2 1 ATOM 1476 C CZ . PHE A 1 213 ? 19.724 38.530 -12.579 1.00 26.95 ? ? ? ? ? 193 PHE A CZ 1 ATOM 1477 N N . ASN A 1 214 ? 22.058 41.905 -18.597 1.00 31.68 ? ? ? ? ? 194 ASN A N 1 ATOM 1478 C CA . ASN A 1 214 ? 22.969 42.578 -19.510 1.00 32.42 ? ? ? ? ? 194 ASN A CA 1 ATOM 1479 C C . ASN A 1 214 ? 23.435 43.779 -18.704 1.00 31.88 ? ? ? ? ? 194 ASN A C 1 ATOM 1480 O O . ASN A 1 214 ? 22.694 44.730 -18.502 1.00 32.70 ? ? ? ? ? 194 ASN A O 1 ATOM 1481 C CB . ASN A 1 214 ? 22.283 43.050 -20.791 1.00 32.62 ? ? ? ? ? 194 ASN A CB 1 ATOM 1482 C CG . ASN A 1 214 ? 23.282 43.578 -21.794 1.00 34.42 ? ? ? ? ? 194 ASN A CG 1 ATOM 1483 O OD1 . ASN A 1 214 ? 24.087 44.443 -21.469 1.00 33.79 ? ? ? ? ? 194 ASN A OD1 1 ATOM 1484 N ND2 . ASN A 1 214 ? 23.254 43.047 -23.012 1.00 33.58 ? ? ? ? ? 194 ASN A ND2 1 ATOM 1485 N N . ILE A 1 215 ? 24.660 43.704 -18.215 1.00 32.50 ? ? ? ? ? 195 ILE A N 1 ATOM 1486 C CA . ILE A 1 215 ? 25.215 44.761 -17.396 1.00 32.44 ? ? ? ? ? 195 ILE A CA 1 ATOM 1487 C C . ILE A 1 215 ? 25.405 46.066 -18.154 1.00 33.84 ? ? ? ? ? 195 ILE A C 1 ATOM 1488 O O . ILE A 1 215 ? 25.139 47.141 -17.620 1.00 32.38 ? ? ? ? ? 195 ILE A O 1 ATOM 1489 C CB . ILE A 1 215 ? 26.533 44.275 -16.760 1.00 31.99 ? ? ? ? ? 195 ILE A CB 1 ATOM 1490 C CG1 . ILE A 1 215 ? 26.183 43.237 -15.681 1.00 33.28 ? ? ? ? ? 195 ILE A CG1 1 ATOM 1491 C CG2 . ILE A 1 215 ? 27.345 45.444 -16.210 1.00 33.12 ? ? ? ? ? 195 ILE A CG2 1 ATOM 1492 C CD1 . ILE A 1 215 ? 27.357 42.498 -15.064 1.00 29.28 ? ? ? ? ? 195 ILE A CD1 1 ATOM 1493 N N . THR A 1 216 ? 25.837 45.971 -19.407 1.00 33.42 ? ? ? ? ? 196 THR A N 1 ATOM 1494 C CA . THR A 1 216 ? 26.052 47.165 -20.214 1.00 34.78 ? ? ? ? ? 196 THR A CA 1 ATOM 1495 C C . THR A 1 216 ? 24.755 47.923 -20.456 1.00 34.63 ? ? ? ? ? 196 THR A C 1 ATOM 1496 O O . THR A 1 216 ? 24.698 49.143 -20.282 1.00 33.49 ? ? ? ? ? 196 THR A O 1 ATOM 1497 C CB . THR A 1 216 ? 26.669 46.811 -21.584 1.00 36.60 ? ? ? ? ? 196 THR A CB 1 ATOM 1498 O OG1 . THR A 1 216 ? 27.855 46.025 -21.398 1.00 37.67 ? ? ? ? ? 196 THR A OG1 1 ATOM 1499 C CG2 . THR A 1 216 ? 27.033 48.074 -22.332 1.00 37.90 ? ? ? ? ? 196 THR A CG2 1 ATOM 1500 N N . GLU A 1 217 ? 23.711 47.198 -20.853 1.00 35.28 ? ? ? ? ? 197 GLU A N 1 ATOM 1501 C CA . GLU A 1 217 ? 22.412 47.810 -21.145 1.00 35.97 ? ? ? ? ? 197 GLU A CA 1 ATOM 1502 C C . GLU A 1 217 ? 21.624 48.139 -19.881 1.00 35.23 ? ? ? ? ? 197 GLU A C 1 ATOM 1503 O O . GLU A 1 217 ? 20.744 48.996 -19.906 1.00 34.46 ? ? ? ? ? 197 GLU A O 1 ATOM 1504 C CB . GLU A 1 217 ? 21.573 46.884 -22.044 1.00 37.93 ? ? ? ? ? 197 GLU A CB 1 ATOM 1505 C CG . GLU A 1 217 ? 22.154 46.643 -23.443 1.00 40.40 ? ? ? ? ? 197 GLU A CG 1 ATOM 1506 C CD . GLU A 1 217 ? 21.286 45.721 -24.301 1.00 44.82 ? ? ? ? ? 197 GLU A CD 1 ATOM 1507 O OE1 . GLU A 1 217 ? 20.213 45.284 -23.825 1.00 44.58 ? ? ? ? ? 197 GLU A OE1 1 ATOM 1508 O OE2 . GLU A 1 217 ? 21.680 45.431 -25.457 1.00 46.81 ? ? ? ? ? 197 GLU A OE2 1 ATOM 1509 N N . GLY A 1 218 ? 21.947 47.464 -18.777 1.00 33.24 ? ? ? ? ? 198 GLY A N 1 ATOM 1510 C CA . GLY A 1 218 ? 21.249 47.709 -17.523 1.00 32.61 ? ? ? ? ? 198 GLY A CA 1 ATOM 1511 C C . GLY A 1 218 ? 19.853 47.102 -17.556 1.00 31.12 ? ? ? ? ? 198 GLY A C 1 ATOM 1512 O O . GLY A 1 218 ? 18.864 47.754 -17.228 1.00 30.54 ? ? ? ? ? 198 GLY A O 1 ATOM 1513 N N . ILE A 1 219 ? 19.771 45.840 -17.946 1.00 29.47 ? ? ? ? ? 199 ILE A N 1 ATOM 1514 C CA . ILE A 1 219 ? 18.477 45.185 -18.036 1.00 30.47 ? ? ? ? ? 199 ILE A CA 1 ATOM 1515 C C . ILE A 1 219 ? 18.511 43.771 -17.508 1.00 29.26 ? ? ? ? ? 199 ILE A C 1 ATOM 1516 O O . ILE A 1 219 ? 19.483 43.061 -17.716 1.00 30.83 ? ? ? ? ? 199 ILE A O 1 ATOM 1517 C CB . ILE A 1 219 ? 18.013 45.124 -19.507 1.00 31.19 ? ? ? ? ? 199 ILE A CB 1 ATOM 1518 C CG1 . ILE A 1 219 ? 17.800 46.542 -20.040 1.00 31.55 ? ? ? ? ? 199 ILE A CG1 1 ATOM 1519 C CG2 . ILE A 1 219 ? 16.760 44.265 -19.625 1.00 32.20 ? ? ? ? ? 199 ILE A CG2 1 ATOM 1520 C CD1 . ILE A 1 219 ? 17.569 46.606 -21.566 1.00 33.41 ? ? ? ? ? 199 ILE A CD1 1 ATOM 1521 N N . GLN A 1 220 ? 17.444 43.376 -16.815 1.00 28.66 ? ? ? ? ? 200 GLN A N 1 ATOM 1522 C CA . GLN A 1 220 ? 17.302 42.015 -16.326 1.00 29.23 ? ? ? ? ? 200 GLN A CA 1 ATOM 1523 C C . GLN A 1 220 ? 16.050 41.483 -17.024 1.00 30.05 ? ? ? ? ? 200 GLN A C 1 ATOM 1524 O O . GLN A 1 220 ? 15.025 42.155 -17.031 1.00 28.80 ? ? ? ? ? 200 GLN A O 1 ATOM 1525 C CB . GLN A 1 220 ? 17.058 41.955 -14.811 1.00 28.68 ? ? ? ? ? 200 GLN A CB 1 ATOM 1526 C CG . GLN A 1 220 ? 16.712 40.535 -14.334 1.00 28.77 ? ? ? ? ? 200 GLN A CG 1 ATOM 1527 C CD . GLN A 1 220 ? 16.343 40.452 -12.856 1.00 30.20 ? ? ? ? ? 200 GLN A CD 1 ATOM 1528 O OE1 . GLN A 1 220 ? 16.204 41.469 -12.179 1.00 29.56 ? ? ? ? ? 200 GLN A OE1 1 ATOM 1529 N NE2 . GLN A 1 220 ? 16.165 39.229 -12.356 1.00 29.44 ? ? ? ? ? 200 GLN A NE2 1 ATOM 1530 N N . LEU A 1 221 ? 16.136 40.296 -17.620 1.00 31.99 ? ? ? ? ? 201 LEU A N 1 ATOM 1531 C CA . LEU A 1 221 ? 14.971 39.701 -18.282 1.00 33.04 ? ? ? ? ? 201 LEU A CA 1 ATOM 1532 C C . LEU A 1 221 ? 14.602 38.464 -17.495 1.00 33.13 ? ? ? ? ? 201 LEU A C 1 ATOM 1533 O O . LEU A 1 221 ? 15.483 37.698 -17.090 1.00 34.28 ? ? ? ? ? 201 LEU A O 1 ATOM 1534 C CB . LEU A 1 221 ? 15.303 39.279 -19.718 1.00 35.25 ? ? ? ? ? 201 LEU A CB 1 ATOM 1535 C CG . LEU A 1 221 ? 15.865 40.363 -20.636 1.00 35.06 ? ? ? ? ? 201 LEU A CG 1 ATOM 1536 C CD1 . LEU A 1 221 ? 16.228 39.755 -21.994 1.00 37.37 ? ? ? ? ? 201 LEU A CD1 1 ATOM 1537 C CD2 . LEU A 1 221 ? 14.830 41.487 -20.782 1.00 34.35 ? ? ? ? ? 201 LEU A CD2 1 ATOM 1538 N N . ILE A 1 222 ? 13.308 38.284 -17.252 1.00 32.44 ? ? ? ? ? 202 ILE A N 1 ATOM 1539 C CA . ILE A 1 222 ? 12.810 37.113 -16.545 1.00 32.62 ? ? ? ? ? 202 ILE A CA 1 ATOM 1540 C C . ILE A 1 222 ? 11.785 36.410 -17.431 1.00 33.90 ? ? ? ? ? 202 ILE A C 1 ATOM 1541 O O . ILE A 1 222 ? 10.829 37.034 -17.904 1.00 35.44 ? ? ? ? ? 202 ILE A O 1 ATOM 1542 C CB . ILE A 1 222 ? 12.122 37.500 -15.246 1.00 33.18 ? ? ? ? ? 202 ILE A CB 1 ATOM 1543 C CG1 . ILE A 1 222 ? 13.128 38.176 -14.313 1.00 33.33 ? ? ? ? ? 202 ILE A CG1 1 ATOM 1544 C CG2 . ILE A 1 222 ? 11.508 36.266 -14.600 1.00 31.36 ? ? ? ? ? 202 ILE A CG2 1 ATOM 1545 C CD1 . ILE A 1 222 ? 12.479 38.759 -13.075 1.00 31.19 ? ? ? ? ? 202 ILE A CD1 1 ATOM 1546 N N . GLY A 1 223 ? 11.987 35.121 -17.664 1.00 33.70 ? ? ? ? ? 203 GLY A N 1 ATOM 1547 C CA . GLY A 1 223 ? 11.043 34.389 -18.484 1.00 34.08 ? ? ? ? ? 203 GLY A CA 1 ATOM 1548 C C . GLY A 1 223 ? 10.761 32.993 -17.967 1.00 34.84 ? ? ? ? ? 203 GLY A C 1 ATOM 1549 O O . GLY A 1 223 ? 11.676 32.256 -17.603 1.00 34.39 ? ? ? ? ? 203 GLY A O 1 ATOM 1550 N N . GLY A 1 224 ? 9.483 32.631 -17.922 1.00 34.24 ? ? ? ? ? 204 GLY A N 1 ATOM 1551 C CA . GLY A 1 224 ? 9.118 31.302 -17.487 1.00 36.00 ? ? ? ? ? 204 GLY A CA 1 ATOM 1552 C C . GLY A 1 224 ? 8.858 31.125 -16.015 1.00 37.56 ? ? ? ? ? 204 GLY A C 1 ATOM 1553 O O . GLY A 1 224 ? 7.974 30.359 -15.631 1.00 38.41 ? ? ? ? ? 204 GLY A O 1 ATOM 1554 N N . THR A 1 225 ? 9.617 31.831 -15.185 1.00 36.15 ? ? ? ? ? 205 THR A N 1 ATOM 1555 C CA . THR A 1 225 ? 9.456 31.705 -13.749 1.00 33.88 ? ? ? ? ? 205 THR A CA 1 ATOM 1556 C C . THR A 1 225 ? 8.738 32.893 -13.092 1.00 32.84 ? ? ? ? ? 205 THR A C 1 ATOM 1557 O O . THR A 1 225 ? 9.031 34.052 -13.379 1.00 32.87 ? ? ? ? ? 205 THR A O 1 ATOM 1558 C CB . THR A 1 225 ? 10.818 31.499 -13.072 1.00 33.30 ? ? ? ? ? 205 THR A CB 1 ATOM 1559 O OG1 . THR A 1 225 ? 10.639 31.511 -11.653 1.00 32.98 ? ? ? ? ? 205 THR A OG1 1 ATOM 1560 C CG2 . THR A 1 225 ? 11.815 32.599 -13.494 1.00 32.80 ? ? ? ? ? 205 THR A CG2 1 ATOM 1561 N N . TRP A 1 226 ? 7.804 32.574 -12.200 1.00 34.52 ? ? ? ? ? 206 TRP A N 1 ATOM 1562 C CA . TRP A 1 226 ? 7.007 33.566 -11.470 1.00 36.98 ? ? ? ? ? 206 TRP A CA 1 ATOM 1563 C C . TRP A 1 226 ? 7.554 33.888 -10.075 1.00 36.70 ? ? ? ? ? 206 TRP A C 1 ATOM 1564 O O . TRP A 1 226 ? 7.098 34.843 -9.440 1.00 38.12 ? ? ? ? ? 206 TRP A O 1 ATOM 1565 C CB . TRP A 1 226 ? 5.566 33.067 -11.292 1.00 38.43 ? ? ? ? ? 206 TRP A CB 1 ATOM 1566 C CG . TRP A 1 226 ? 4.710 33.073 -12.527 1.00 40.39 ? ? ? ? ? 206 TRP A CG 1 ATOM 1567 C CD1 . TRP A 1 226 ? 4.872 32.310 -13.657 1.00 40.38 ? ? ? ? ? 206 TRP A CD1 1 ATOM 1568 C CD2 . TRP A 1 226 ? 3.512 33.831 -12.724 1.00 40.47 ? ? ? ? ? 206 TRP A CD2 1 ATOM 1569 N NE1 . TRP A 1 226 ? 3.844 32.545 -14.538 1.00 39.26 ? ? ? ? ? 206 TRP A NE1 1 ATOM 1570 C CE2 . TRP A 1 226 ? 2.995 33.477 -13.992 1.00 41.49 ? ? ? ? ? 206 TRP A CE2 1 ATOM 1571 C CE3 . TRP A 1 226 ? 2.821 34.778 -11.949 1.00 41.59 ? ? ? ? ? 206 TRP A CE3 1 ATOM 1572 C CZ2 . TRP A 1 226 ? 1.812 34.035 -14.503 1.00 42.05 ? ? ? ? ? 206 TRP A CZ2 1 ATOM 1573 C CZ3 . TRP A 1 226 ? 1.643 35.331 -12.456 1.00 41.91 ? ? ? ? ? 206 TRP A CZ3 1 ATOM 1574 C CH2 . TRP A 1 226 ? 1.154 34.957 -13.722 1.00 42.27 ? ? ? ? ? 206 TRP A CH2 1 ATOM 1575 N N . TYR A 1 227 ? 8.513 33.086 -9.602 1.00 34.87 ? ? ? ? ? 207 TYR A N 1 ATOM 1576 C CA . TYR A 1 227 ? 9.101 33.270 -8.273 1.00 34.50 ? ? ? ? ? 207 TYR A CA 1 ATOM 1577 C C . TYR A 1 227 ? 9.599 34.692 -8.036 1.00 33.83 ? ? ? ? ? 207 TYR A C 1 ATOM 1578 O O . TYR A 1 227 ? 10.505 35.155 -8.723 1.00 32.19 ? ? ? ? ? 207 TYR A O 1 ATOM 1579 C CB . TYR A 1 227 ? 10.255 32.281 -8.064 1.00 34.31 ? ? ? ? ? 207 TYR A CB 1 ATOM 1580 C CG . TYR A 1 227 ? 10.792 32.268 -6.657 1.00 33.13 ? ? ? ? ? 207 TYR A CG 1 ATOM 1581 C CD1 . TYR A 1 227 ? 9.984 31.877 -5.589 1.00 33.58 ? ? ? ? ? 207 TYR A CD1 1 ATOM 1582 C CD2 . TYR A 1 227 ? 12.105 32.669 -6.381 1.00 32.41 ? ? ? ? ? 207 TYR A CD2 1 ATOM 1583 C CE1 . TYR A 1 227 ? 10.467 31.887 -4.272 1.00 34.68 ? ? ? ? ? 207 TYR A CE1 1 ATOM 1584 C CE2 . TYR A 1 227 ? 12.596 32.680 -5.072 1.00 30.54 ? ? ? ? ? 207 TYR A CE2 1 ATOM 1585 C CZ . TYR A 1 227 ? 11.775 32.292 -4.027 1.00 32.97 ? ? ? ? ? 207 TYR A CZ 1 ATOM 1586 O OH . TYR A 1 227 ? 12.244 32.304 -2.732 1.00 34.50 ? ? ? ? ? 207 TYR A OH 1 ATOM 1587 N N . GLY A 1 228 ? 9.003 35.364 -7.052 1.00 34.08 ? ? ? ? ? 208 GLY A N 1 ATOM 1588 C CA . GLY A 1 228 ? 9.375 36.733 -6.732 1.00 34.23 ? ? ? ? ? 208 GLY A CA 1 ATOM 1589 C C . GLY A 1 228 ? 10.843 36.950 -6.404 1.00 32.82 ? ? ? ? ? 208 GLY A C 1 ATOM 1590 O O . GLY A 1 228 ? 11.407 37.989 -6.754 1.00 34.56 ? ? ? ? ? 208 GLY A O 1 ATOM 1591 N N . GLY A 1 229 ? 11.468 35.982 -5.734 1.00 32.55 ? ? ? ? ? 209 GLY A N 1 ATOM 1592 C CA . GLY A 1 229 ? 12.879 36.122 -5.383 1.00 30.61 ? ? ? ? ? 209 GLY A CA 1 ATOM 1593 C C . GLY A 1 229 ? 13.833 36.466 -6.524 1.00 31.18 ? ? ? ? ? 209 GLY A C 1 ATOM 1594 O O . GLY A 1 229 ? 14.884 37.088 -6.295 1.00 29.96 ? ? ? ? ? 209 GLY A O 1 ATOM 1595 N N . GLU A 1 230 ? 13.495 36.075 -7.754 1.00 29.94 ? ? ? ? ? 210 GLU A N 1 ATOM 1596 C CA . GLU A 1 230 ? 14.369 36.367 -8.888 1.00 30.32 ? ? ? ? ? 210 GLU A CA 1 ATOM 1597 C C . GLU A 1 230 ? 14.548 37.873 -9.071 1.00 30.51 ? ? ? ? ? 210 GLU A C 1 ATOM 1598 O O . GLU A 1 230 ? 15.597 38.315 -9.542 1.00 31.68 ? ? ? ? ? 210 GLU A O 1 ATOM 1599 C CB . GLU A 1 230 ? 13.828 35.752 -10.191 1.00 30.65 ? ? ? ? ? 210 GLU A CB 1 ATOM 1600 C CG . GLU A 1 230 ? 13.707 34.222 -10.186 1.00 29.25 ? ? ? ? ? 210 GLU A CG 1 ATOM 1601 C CD . GLU A 1 230 ? 15.046 33.472 -10.295 1.00 31.09 ? ? ? ? ? 210 GLU A CD 1 ATOM 1602 O OE1 . GLU A 1 230 ? 16.129 34.103 -10.347 1.00 28.36 ? ? ? ? ? 210 GLU A OE1 1 ATOM 1603 O OE2 . GLU A 1 230 ? 15.000 32.225 -10.324 1.00 27.79 ? ? ? ? ? 210 GLU A OE2 1 ATOM 1604 N N . MET A 1 231 ? 13.537 38.663 -8.709 1.00 31.85 ? ? ? ? ? 211 MET A N 1 ATOM 1605 C CA . MET A 1 231 ? 13.658 40.112 -8.842 1.00 33.65 ? ? ? ? ? 211 MET A CA 1 ATOM 1606 C C . MET A 1 231 ? 14.556 40.663 -7.726 1.00 33.66 ? ? ? ? ? 211 MET A C 1 ATOM 1607 O O . MET A 1 231 ? 15.457 41.477 -7.982 1.00 35.00 ? ? ? ? ? 211 MET A O 1 ATOM 1608 C CB . MET A 1 231 ? 12.281 40.774 -8.795 1.00 35.37 ? ? ? ? ? 211 MET A CB 1 ATOM 1609 C CG . MET A 1 231 ? 11.407 40.399 -9.996 1.00 38.55 ? ? ? ? ? 211 MET A CG 1 ATOM 1610 S SD . MET A 1 231 ? 9.861 41.303 -10.092 1.00 42.81 ? ? ? ? ? 211 MET A SD 1 ATOM 1611 C CE . MET A 1 231 ? 8.801 40.274 -9.134 1.00 31.74 ? ? ? ? ? 211 MET A CE 1 ATOM 1612 N N . LYS A 1 232 ? 14.331 40.185 -6.507 1.00 29.14 ? ? ? ? ? 212 LYS A N 1 ATOM 1613 C CA . LYS A 1 232 ? 15.115 40.612 -5.342 1.00 28.63 ? ? ? ? ? 212 LYS A CA 1 ATOM 1614 C C . LYS A 1 232 ? 16.595 40.215 -5.490 1.00 27.37 ? ? ? ? ? 212 LYS A C 1 ATOM 1615 O O . LYS A 1 232 ? 17.494 41.069 -5.427 1.00 26.22 ? ? ? ? ? 212 LYS A O 1 ATOM 1616 C CB . LYS A 1 232 ? 14.517 39.980 -4.074 1.00 29.99 ? ? ? ? ? 212 LYS A CB 1 ATOM 1617 C CG . LYS A 1 232 ? 15.385 40.043 -2.811 1.00 32.18 ? ? ? ? ? 212 LYS A CG 1 ATOM 1618 C CD . LYS A 1 232 ? 14.819 39.115 -1.772 1.00 30.27 ? ? ? ? ? 212 LYS A CD 1 ATOM 1619 C CE . LYS A 1 232 ? 15.822 38.749 -0.698 1.00 30.87 ? ? ? ? ? 212 LYS A CE 1 ATOM 1620 N NZ . LYS A 1 232 ? 16.128 39.892 0.181 1.00 30.94 ? ? ? ? ? 212 LYS A NZ 1 ATOM 1621 N N . LYS A 1 233 ? 16.847 38.930 -5.716 1.00 26.45 ? ? ? ? ? 213 LYS A N 1 ATOM 1622 C CA . LYS A 1 233 ? 18.223 38.448 -5.831 1.00 27.62 ? ? ? ? ? 213 LYS A CA 1 ATOM 1623 C C . LYS A 1 233 ? 18.934 38.849 -7.121 1.00 27.68 ? ? ? ? ? 213 LYS A C 1 ATOM 1624 O O . LYS A 1 233 ? 20.163 38.837 -7.177 1.00 26.05 ? ? ? ? ? 213 LYS A O 1 ATOM 1625 C CB . LYS A 1 233 ? 18.274 36.929 -5.633 1.00 27.18 ? ? ? ? ? 213 LYS A CB 1 ATOM 1626 C CG . LYS A 1 233 ? 17.907 36.483 -4.193 1.00 30.78 ? ? ? ? ? 213 LYS A CG 1 ATOM 1627 C CD . LYS A 1 233 ? 18.763 37.182 -3.138 1.00 33.86 ? ? ? ? ? 213 LYS A CD 1 ATOM 1628 C CE . LYS A 1 233 ? 18.577 36.555 -1.743 1.00 38.20 ? ? ? ? ? 213 LYS A CE 1 ATOM 1629 N NZ . LYS A 1 233 ? 19.428 37.245 -0.725 1.00 38.93 ? ? ? ? ? 213 LYS A NZ 1 ATOM 1630 N N . GLY A 1 234 ? 18.167 39.196 -8.156 1.00 27.67 ? ? ? ? ? 214 GLY A N 1 ATOM 1631 C CA . GLY A 1 234 ? 18.780 39.631 -9.404 1.00 26.27 ? ? ? ? ? 214 GLY A CA 1 ATOM 1632 C C . GLY A 1 234 ? 19.414 41.000 -9.200 1.00 25.25 ? ? ? ? ? 214 GLY A C 1 ATOM 1633 O O . GLY A 1 234 ? 20.562 41.264 -9.614 1.00 21.53 ? ? ? ? ? 214 GLY A O 1 ATOM 1634 N N . MET A 1 235 ? 18.677 41.887 -8.541 1.00 23.99 ? ? ? ? ? 215 MET A N 1 ATOM 1635 C CA . MET A 1 235 ? 19.208 43.215 -8.295 1.00 26.03 ? ? ? ? ? 215 MET A CA 1 ATOM 1636 C C . MET A 1 235 ? 20.347 43.139 -7.270 1.00 23.46 ? ? ? ? ? 215 MET A C 1 ATOM 1637 O O . MET A 1 235 ? 21.292 43.935 -7.328 1.00 22.47 ? ? ? ? ? 215 MET A O 1 ATOM 1638 C CB . MET A 1 235 ? 18.094 44.164 -7.831 1.00 27.90 ? ? ? ? ? 215 MET A CB 1 ATOM 1639 C CG . MET A 1 235 ? 17.153 44.595 -8.964 1.00 30.76 ? ? ? ? ? 215 MET A CG 1 ATOM 1640 S SD . MET A 1 235 ? 17.999 45.266 -10.449 1.00 32.22 ? ? ? ? ? 215 MET A SD 1 ATOM 1641 C CE . MET A 1 235 ? 19.230 46.333 -9.725 1.00 35.77 ? ? ? ? ? 215 MET A CE 1 ATOM 1642 N N . PHE A 1 236 ? 20.265 42.184 -6.346 1.00 22.52 ? ? ? ? ? 216 PHE A N 1 ATOM 1643 C CA . PHE A 1 236 ? 21.341 42.024 -5.350 1.00 24.36 ? ? ? ? ? 216 PHE A CA 1 ATOM 1644 C C . PHE A 1 236 ? 22.625 41.631 -6.110 1.00 23.20 ? ? ? ? ? 216 PHE A C 1 ATOM 1645 O O . PHE A 1 236 ? 23.707 42.167 -5.848 1.00 24.22 ? ? ? ? ? 216 PHE A O 1 ATOM 1646 C CB . PHE A 1 236 ? 20.957 40.952 -4.313 1.00 22.67 ? ? ? ? ? 216 PHE A CB 1 ATOM 1647 C CG . PHE A 1 236 ? 21.996 40.741 -3.222 1.00 22.37 ? ? ? ? ? 216 PHE A CG 1 ATOM 1648 C CD1 . PHE A 1 236 ? 22.611 41.824 -2.602 1.00 22.31 ? ? ? ? ? 216 PHE A CD1 1 ATOM 1649 C CD2 . PHE A 1 236 ? 22.315 39.455 -2.796 1.00 24.15 ? ? ? ? ? 216 PHE A CD2 1 ATOM 1650 C CE1 . PHE A 1 236 ? 23.536 41.624 -1.558 1.00 23.68 ? ? ? ? ? 216 PHE A CE1 1 ATOM 1651 C CE2 . PHE A 1 236 ? 23.236 39.241 -1.753 1.00 23.84 ? ? ? ? ? 216 PHE A CE2 1 ATOM 1652 C CZ . PHE A 1 236 ? 23.847 40.324 -1.137 1.00 20.09 ? ? ? ? ? 216 PHE A CZ 1 ATOM 1653 N N . SER A 1 237 ? 22.501 40.723 -7.075 1.00 24.73 ? ? ? ? ? 217 SER A N 1 ATOM 1654 C CA . SER A 1 237 ? 23.655 40.306 -7.889 1.00 23.96 ? ? ? ? ? 217 SER A CA 1 ATOM 1655 C C . SER A 1 237 ? 24.266 41.493 -8.634 1.00 25.51 ? ? ? ? ? 217 SER A C 1 ATOM 1656 O O . SER A 1 237 ? 25.494 41.575 -8.794 1.00 23.26 ? ? ? ? ? 217 SER A O 1 ATOM 1657 C CB . SER A 1 237 ? 23.232 39.238 -8.920 1.00 24.33 ? ? ? ? ? 217 SER A CB 1 ATOM 1658 O OG . SER A 1 237 ? 22.715 38.076 -8.292 1.00 25.72 ? ? ? ? ? 217 SER A OG 1 ATOM 1659 N N . MET A 1 238 ? 23.420 42.412 -9.109 1.00 23.11 ? ? ? ? ? 218 MET A N 1 ATOM 1660 C CA . MET A 1 238 ? 23.923 43.569 -9.819 1.00 24.09 ? ? ? ? ? 218 MET A CA 1 ATOM 1661 C C . MET A 1 238 ? 24.617 44.514 -8.834 1.00 23.01 ? ? ? ? ? 218 MET A C 1 ATOM 1662 O O . MET A 1 238 ? 25.658 45.071 -9.149 1.00 23.26 ? ? ? ? ? 218 MET A O 1 ATOM 1663 C CB . MET A 1 238 ? 22.785 44.296 -10.564 1.00 25.03 ? ? ? ? ? 218 MET A CB 1 ATOM 1664 C CG . MET A 1 238 ? 22.177 43.504 -11.720 1.00 25.52 ? ? ? ? ? 218 MET A CG 1 ATOM 1665 S SD . MET A 1 238 ? 23.346 43.000 -13.024 1.00 29.32 ? ? ? ? ? 218 MET A SD 1 ATOM 1666 C CE . MET A 1 238 ? 23.819 41.341 -12.492 1.00 26.87 ? ? ? ? ? 218 MET A CE 1 ATOM 1667 N N . MET A 1 239 ? 24.045 44.712 -7.649 1.00 23.04 ? ? ? ? ? 219 MET A N 1 ATOM 1668 C CA . MET A 1 239 ? 24.712 45.570 -6.663 1.00 23.23 ? ? ? ? ? 219 MET A CA 1 ATOM 1669 C C . MET A 1 239 ? 26.078 44.901 -6.358 1.00 21.64 ? ? ? ? ? 219 MET A C 1 ATOM 1670 O O . MET A 1 239 ? 27.090 45.574 -6.227 1.00 20.95 ? ? ? ? ? 219 MET A O 1 ATOM 1671 C CB . MET A 1 239 ? 23.892 45.657 -5.370 1.00 23.48 ? ? ? ? ? 219 MET A CB 1 ATOM 1672 C CG . MET A 1 239 ? 22.531 46.320 -5.517 1.00 24.19 ? ? ? ? ? 219 MET A CG 1 ATOM 1673 S SD . MET A 1 239 ? 22.673 48.071 -5.840 1.00 26.28 ? ? ? ? ? 219 MET A SD 1 ATOM 1674 C CE . MET A 1 239 ? 22.867 48.716 -4.161 1.00 25.72 ? ? ? ? ? 219 MET A CE 1 ATOM 1675 N N . ASN A 1 240 ? 26.096 43.576 -6.266 1.00 20.49 ? ? ? ? ? 220 ASN A N 1 ATOM 1676 C CA . ASN A 1 240 ? 27.349 42.853 -5.994 1.00 22.87 ? ? ? ? ? 220 ASN A CA 1 ATOM 1677 C C . ASN A 1 240 ? 28.380 43.004 -7.114 1.00 25.53 ? ? ? ? ? 220 ASN A C 1 ATOM 1678 O O . ASN A 1 240 ? 29.537 42.583 -6.972 1.00 24.86 ? ? ? ? ? 220 ASN A O 1 ATOM 1679 C CB . ASN A 1 240 ? 27.092 41.359 -5.761 1.00 22.97 ? ? ? ? ? 220 ASN A CB 1 ATOM 1680 C CG . ASN A 1 240 ? 26.510 41.075 -4.381 1.00 24.22 ? ? ? ? ? 220 ASN A CG 1 ATOM 1681 O OD1 . ASN A 1 240 ? 26.736 41.828 -3.439 1.00 24.38 ? ? ? ? ? 220 ASN A OD1 1 ATOM 1682 N ND2 . ASN A 1 240 ? 25.779 39.973 -4.257 1.00 22.84 ? ? ? ? ? 220 ASN A ND2 1 ATOM 1683 N N . TYR A 1 241 ? 27.957 43.563 -8.240 1.00 22.85 ? ? ? ? ? 221 TYR A N 1 ATOM 1684 C CA . TYR A 1 241 ? 28.892 43.811 -9.324 1.00 24.47 ? ? ? ? ? 221 TYR A CA 1 ATOM 1685 C C . TYR A 1 241 ? 29.378 45.262 -9.238 1.00 23.80 ? ? ? ? ? 221 TYR A C 1 ATOM 1686 O O . TYR A 1 241 ? 30.563 45.529 -9.066 1.00 24.07 ? ? ? ? ? 221 TYR A O 1 ATOM 1687 C CB . TYR A 1 241 ? 28.223 43.572 -10.681 1.00 24.46 ? ? ? ? ? 221 TYR A CB 1 ATOM 1688 C CG . TYR A 1 241 ? 29.106 43.955 -11.848 1.00 25.09 ? ? ? ? ? 221 TYR A CG 1 ATOM 1689 C CD1 . TYR A 1 241 ? 30.111 43.096 -12.301 1.00 28.07 ? ? ? ? ? 221 TYR A CD1 1 ATOM 1690 C CD2 . TYR A 1 241 ? 28.964 45.196 -12.472 1.00 28.38 ? ? ? ? ? 221 TYR A CD2 1 ATOM 1691 C CE1 . TYR A 1 241 ? 30.962 43.465 -13.352 1.00 26.08 ? ? ? ? ? 221 TYR A CE1 1 ATOM 1692 C CE2 . TYR A 1 241 ? 29.803 45.580 -13.519 1.00 28.73 ? ? ? ? ? 221 TYR A CE2 1 ATOM 1693 C CZ . TYR A 1 241 ? 30.797 44.716 -13.953 1.00 29.97 ? ? ? ? ? 221 TYR A CZ 1 ATOM 1694 O OH . TYR A 1 241 ? 31.628 45.100 -14.982 1.00 30.10 ? ? ? ? ? 221 TYR A OH 1 ATOM 1695 N N . PHE A 1 242 ? 28.456 46.217 -9.327 1.00 25.59 ? ? ? ? ? 222 PHE A N 1 ATOM 1696 C CA . PHE A 1 242 ? 28.851 47.620 -9.298 1.00 25.14 ? ? ? ? ? 222 PHE A CA 1 ATOM 1697 C C . PHE A 1 242 ? 29.531 48.172 -8.052 1.00 25.73 ? ? ? ? ? 222 PHE A C 1 ATOM 1698 O O . PHE A 1 242 ? 30.539 48.896 -8.155 1.00 25.17 ? ? ? ? ? 222 PHE A O 1 ATOM 1699 C CB . PHE A 1 242 ? 27.640 48.506 -9.609 1.00 28.78 ? ? ? ? ? 222 PHE A CB 1 ATOM 1700 C CG . PHE A 1 242 ? 27.095 48.307 -10.986 1.00 29.77 ? ? ? ? ? 222 PHE A CG 1 ATOM 1701 C CD1 . PHE A 1 242 ? 27.815 48.727 -12.095 1.00 32.61 ? ? ? ? ? 222 PHE A CD1 1 ATOM 1702 C CD2 . PHE A 1 242 ? 25.880 47.667 -11.174 1.00 31.23 ? ? ? ? ? 222 PHE A CD2 1 ATOM 1703 C CE1 . PHE A 1 242 ? 27.333 48.508 -13.379 1.00 32.84 ? ? ? ? ? 222 PHE A CE1 1 ATOM 1704 C CE2 . PHE A 1 242 ? 25.386 47.438 -12.453 1.00 34.03 ? ? ? ? ? 222 PHE A CE2 1 ATOM 1705 C CZ . PHE A 1 242 ? 26.120 47.864 -13.560 1.00 34.01 ? ? ? ? ? 222 PHE A CZ 1 ATOM 1706 N N . LEU A 1 243 ? 28.998 47.853 -6.875 1.00 24.35 ? ? ? ? ? 223 LEU A N 1 ATOM 1707 C CA . LEU A 1 243 ? 29.558 48.427 -5.654 1.00 23.88 ? ? ? ? ? 223 LEU A CA 1 ATOM 1708 C C . LEU A 1 243 ? 31.002 48.058 -5.306 1.00 22.45 ? ? ? ? ? 223 LEU A C 1 ATOM 1709 O O . LEU A 1 243 ? 31.825 48.943 -5.085 1.00 25.36 ? ? ? ? ? 223 LEU A O 1 ATOM 1710 C CB . LEU A 1 243 ? 28.632 48.143 -4.455 1.00 23.18 ? ? ? ? ? 223 LEU A CB 1 ATOM 1711 C CG . LEU A 1 243 ? 27.537 49.207 -4.225 1.00 26.51 ? ? ? ? ? 223 LEU A CG 1 ATOM 1712 C CD1 . LEU A 1 243 ? 26.729 49.415 -5.510 1.00 24.98 ? ? ? ? ? 223 LEU A CD1 1 ATOM 1713 C CD2 . LEU A 1 243 ? 26.621 48.786 -3.056 1.00 25.36 ? ? ? ? ? 223 LEU A CD2 1 ATOM 1714 N N . PRO A 1 244 ? 31.339 46.760 -5.277 1.00 22.49 ? ? ? ? ? 224 PRO A N 1 ATOM 1715 C CA . PRO A 1 244 ? 32.731 46.459 -4.925 1.00 23.27 ? ? ? ? ? 224 PRO A CA 1 ATOM 1716 C C . PRO A 1 244 ? 33.776 47.078 -5.862 1.00 25.56 ? ? ? ? ? 224 PRO A C 1 ATOM 1717 O O . PRO A 1 244 ? 34.895 47.369 -5.434 1.00 25.71 ? ? ? ? ? 224 PRO A O 1 ATOM 1718 C CB . PRO A 1 244 ? 32.765 44.931 -4.914 1.00 23.13 ? ? ? ? ? 224 PRO A CB 1 ATOM 1719 C CG . PRO A 1 244 ? 31.328 44.577 -4.459 1.00 24.48 ? ? ? ? ? 224 PRO A CG 1 ATOM 1720 C CD . PRO A 1 244 ? 30.524 45.532 -5.331 1.00 21.56 ? ? ? ? ? 224 PRO A CD 1 ATOM 1721 N N . LEU A 1 245 ? 33.407 47.279 -7.123 1.00 25.73 ? ? ? ? ? 225 LEU A N 1 ATOM 1722 C CA . LEU A 1 245 ? 34.316 47.865 -8.099 1.00 28.49 ? ? ? ? ? 225 LEU A CA 1 ATOM 1723 C C . LEU A 1 245 ? 34.575 49.329 -7.756 1.00 29.65 ? ? ? ? ? 225 LEU A C 1 ATOM 1724 O O . LEU A 1 245 ? 35.576 49.901 -8.195 1.00 29.29 ? ? ? ? ? 225 LEU A O 1 ATOM 1725 C CB . LEU A 1 245 ? 33.738 47.710 -9.515 1.00 27.73 ? ? ? ? ? 225 LEU A CB 1 ATOM 1726 C CG . LEU A 1 245 ? 33.648 46.252 -10.018 1.00 27.87 ? ? ? ? ? 225 LEU A CG 1 ATOM 1727 C CD1 . LEU A 1 245 ? 32.999 46.208 -11.395 1.00 30.03 ? ? ? ? ? 225 LEU A CD1 1 ATOM 1728 C CD2 . LEU A 1 245 ? 35.048 45.623 -10.090 1.00 31.12 ? ? ? ? ? 225 LEU A CD2 1 ATOM 1729 N N . LYS A 1 246 ? 33.692 49.908 -6.943 1.00 28.74 ? ? ? ? ? 226 LYS A N 1 ATOM 1730 C CA . LYS A 1 246 ? 33.807 51.295 -6.488 1.00 30.90 ? ? ? ? ? 226 LYS A CA 1 ATOM 1731 C C . LYS A 1 246 ? 34.299 51.369 -5.034 1.00 29.61 ? ? ? ? ? 226 LYS A C 1 ATOM 1732 O O . LYS A 1 246 ? 34.242 52.425 -4.398 1.00 29.89 ? ? ? ? ? 226 LYS A O 1 ATOM 1733 C CB . LYS A 1 246 ? 32.458 52.013 -6.576 1.00 34.23 ? ? ? ? ? 226 LYS A CB 1 ATOM 1734 C CG . LYS A 1 246 ? 31.944 52.287 -7.972 1.00 37.68 ? ? ? ? ? 226 LYS A CG 1 ATOM 1735 C CD . LYS A 1 246 ? 30.667 53.153 -7.931 1.00 41.53 ? ? ? ? ? 226 LYS A CD 1 ATOM 1736 C CE . LYS A 1 246 ? 29.500 52.463 -7.200 1.00 43.84 ? ? ? ? ? 226 LYS A CE 1 ATOM 1737 N NZ . LYS A 1 246 ? 28.237 53.299 -7.171 1.00 44.36 ? ? ? ? ? 226 LYS A NZ 1 ATOM 1738 N N . GLY A 1 247 ? 34.771 50.245 -4.502 1.00 27.07 ? ? ? ? ? 227 GLY A N 1 ATOM 1739 C CA . GLY A 1 247 ? 35.267 50.223 -3.143 1.00 24.82 ? ? ? ? ? 227 GLY A CA 1 ATOM 1740 C C . GLY A 1 247 ? 34.198 50.155 -2.064 1.00 25.49 ? ? ? ? ? 227 GLY A C 1 ATOM 1741 O O . GLY A 1 247 ? 34.491 50.393 -0.898 1.00 24.17 ? ? ? ? ? 227 GLY A O 1 ATOM 1742 N N . VAL A 1 248 ? 32.967 49.821 -2.444 1.00 23.46 ? ? ? ? ? 228 VAL A N 1 ATOM 1743 C CA . VAL A 1 248 ? 31.863 49.740 -1.481 1.00 23.74 ? ? ? ? ? 228 VAL A CA 1 ATOM 1744 C C . VAL A 1 248 ? 31.539 48.272 -1.206 1.00 22.35 ? ? ? ? ? 228 VAL A C 1 ATOM 1745 O O . VAL A 1 248 ? 31.394 47.481 -2.131 1.00 22.16 ? ? ? ? ? 228 VAL A O 1 ATOM 1746 C CB . VAL A 1 248 ? 30.603 50.473 -2.046 1.00 23.33 ? ? ? ? ? 228 VAL A CB 1 ATOM 1747 C CG1 . VAL A 1 248 ? 29.397 50.364 -1.065 1.00 17.87 ? ? ? ? ? 228 VAL A CG1 1 ATOM 1748 C CG2 . VAL A 1 248 ? 30.942 51.949 -2.277 1.00 21.72 ? ? ? ? ? 228 VAL A CG2 1 ATOM 1749 N N . ALA A 1 249 ? 31.446 47.894 0.063 1.00 21.70 ? ? ? ? ? 229 ALA A N 1 ATOM 1750 C CA . ALA A 1 249 ? 31.133 46.510 0.362 1.00 21.07 ? ? ? ? ? 229 ALA A CA 1 ATOM 1751 C C . ALA A 1 249 ? 29.662 46.268 0.009 1.00 21.60 ? ? ? ? ? 229 ALA A C 1 ATOM 1752 O O . ALA A 1 249 ? 28.821 47.158 0.171 1.00 21.55 ? ? ? ? ? 229 ALA A O 1 ATOM 1753 C CB . ALA A 1 249 ? 31.394 46.209 1.851 1.00 20.45 ? ? ? ? ? 229 ALA A CB 1 ATOM 1754 N N . SER A 1 250 ? 29.369 45.078 -0.507 1.00 21.43 ? ? ? ? ? 230 SER A N 1 ATOM 1755 C CA . SER A 1 250 ? 27.994 44.679 -0.884 1.00 22.65 ? ? ? ? ? 230 SER A CA 1 ATOM 1756 C C . SER A 1 250 ? 27.896 43.344 -0.165 1.00 23.53 ? ? ? ? ? 230 SER A C 1 ATOM 1757 O O . SER A 1 250 ? 28.573 42.364 -0.537 1.00 22.83 ? ? ? ? ? 230 SER A O 1 ATOM 1758 C CB . SER A 1 250 ? 27.871 44.534 -2.416 1.00 25.68 ? ? ? ? ? 230 SER A CB 1 ATOM 1759 O OG . SER A 1 250 ? 26.514 44.320 -2.831 1.00 26.33 ? ? ? ? ? 230 SER A OG 1 ATOM 1760 N N . MET A 1 251 ? 27.019 43.298 0.837 1.00 21.47 ? ? ? ? ? 231 MET A N 1 ATOM 1761 C CA . MET A 1 251 ? 26.965 42.153 1.737 1.00 20.40 ? ? ? ? ? 231 MET A CA 1 ATOM 1762 C C . MET A 1 251 ? 25.663 41.406 1.940 1.00 19.87 ? ? ? ? ? 231 MET A C 1 ATOM 1763 O O . MET A 1 251 ? 24.595 42.015 1.987 1.00 20.59 ? ? ? ? ? 231 MET A O 1 ATOM 1764 C CB . MET A 1 251 ? 27.455 42.648 3.113 1.00 20.72 ? ? ? ? ? 231 MET A CB 1 ATOM 1765 C CG . MET A 1 251 ? 28.749 43.508 3.017 1.00 22.06 ? ? ? ? ? 231 MET A CG 1 ATOM 1766 S SD . MET A 1 251 ? 29.251 44.359 4.531 1.00 21.17 ? ? ? ? ? 231 MET A SD 1 ATOM 1767 C CE . MET A 1 251 ? 29.184 43.246 5.650 1.00 36.44 ? ? ? ? ? 231 MET A CE 1 ATOM 1768 N N . HIS A 1 252 ? 25.765 40.084 2.084 1.00 18.44 ? ? ? ? ? 232 HIS A N 1 ATOM 1769 C CA . HIS A 1 252 ? 24.574 39.272 2.359 1.00 19.17 ? ? ? ? ? 232 HIS A CA 1 ATOM 1770 C C . HIS A 1 252 ? 24.594 39.130 3.876 1.00 20.34 ? ? ? ? ? 232 HIS A C 1 ATOM 1771 O O . HIS A 1 252 ? 25.190 38.209 4.420 1.00 22.58 ? ? ? ? ? 232 HIS A O 1 ATOM 1772 C CB . HIS A 1 252 ? 24.678 37.908 1.688 1.00 21.31 ? ? ? ? ? 232 HIS A CB 1 ATOM 1773 C CG . HIS A 1 252 ? 23.386 37.155 1.674 1.00 23.03 ? ? ? ? ? 232 HIS A CG 1 ATOM 1774 N ND1 . HIS A 1 252 ? 23.323 35.775 1.659 1.00 22.65 ? ? ? ? ? 232 HIS A ND1 1 ATOM 1775 C CD2 . HIS A 1 252 ? 22.105 37.593 1.689 1.00 22.96 ? ? ? ? ? 232 HIS A CD2 1 ATOM 1776 C CE1 . HIS A 1 252 ? 22.056 35.397 1.672 1.00 22.97 ? ? ? ? ? 232 HIS A CE1 1 ATOM 1777 N NE2 . HIS A 1 252 ? 21.296 36.481 1.692 1.00 22.79 ? ? ? ? ? 232 HIS A NE2 1 ATOM 1778 N N . CYS A 1 253 ? 23.971 40.081 4.573 1.00 19.98 ? ? ? ? ? 233 CYS A N 1 ATOM 1779 C CA . CYS A 1 253 ? 23.986 40.068 6.028 1.00 20.99 ? ? ? ? ? 233 CYS A CA 1 ATOM 1780 C C . CYS A 1 253 ? 22.804 40.836 6.584 1.00 20.43 ? ? ? ? ? 233 CYS A C 1 ATOM 1781 O O . CYS A 1 253 ? 22.117 41.528 5.839 1.00 19.55 ? ? ? ? ? 233 CYS A O 1 ATOM 1782 C CB . CYS A 1 253 ? 25.268 40.768 6.521 1.00 20.21 ? ? ? ? ? 233 CYS A CB 1 ATOM 1783 S SG . CYS A 1 253 ? 25.300 42.604 6.137 1.00 21.39 ? ? ? ? ? 233 CYS A SG 1 ATOM 1784 N N . SER A 1 254 ? 22.572 40.704 7.894 1.00 19.85 ? ? ? ? ? 234 SER A N 1 ATOM 1785 C CA . SER A 1 254 ? 21.556 41.521 8.550 1.00 22.04 ? ? ? ? ? 234 SER A CA 1 ATOM 1786 C C . SER A 1 254 ? 22.392 42.615 9.277 1.00 22.65 ? ? ? ? ? 234 SER A C 1 ATOM 1787 O O . SER A 1 254 ? 23.638 42.525 9.358 1.00 21.88 ? ? ? ? ? 234 SER A O 1 ATOM 1788 C CB . SER A 1 254 ? 20.748 40.698 9.564 1.00 26.14 ? ? ? ? ? 234 SER A CB 1 ATOM 1789 O OG . SER A 1 254 ? 21.595 40.189 10.585 1.00 33.21 ? ? ? ? ? 234 SER A OG 1 ATOM 1790 N N . ALA A 1 255 ? 21.733 43.659 9.775 1.00 20.81 ? ? ? ? ? 235 ALA A N 1 ATOM 1791 C CA . ALA A 1 255 ? 22.454 44.717 10.479 1.00 21.75 ? ? ? ? ? 235 ALA A CA 1 ATOM 1792 C C . ALA A 1 255 ? 21.527 45.398 11.480 1.00 22.25 ? ? ? ? ? 235 ALA A C 1 ATOM 1793 O O . ALA A 1 255 ? 20.331 45.538 11.228 1.00 22.16 ? ? ? ? ? 235 ALA A O 1 ATOM 1794 C CB . ALA A 1 255 ? 22.972 45.751 9.468 1.00 20.37 ? ? ? ? ? 235 ALA A CB 1 ATOM 1795 N N . ASN A 1 256 ? 22.062 45.774 12.635 1.00 22.16 ? ? ? ? ? 236 ASN A N 1 ATOM 1796 C CA . ASN A 1 256 ? 21.227 46.490 13.586 1.00 23.13 ? ? ? ? ? 236 ASN A CA 1 ATOM 1797 C C . ASN A 1 256 ? 22.063 47.555 14.284 1.00 22.22 ? ? ? ? ? 236 ASN A C 1 ATOM 1798 O O . ASN A 1 256 ? 23.283 47.621 14.107 1.00 21.48 ? ? ? ? ? 236 ASN A O 1 ATOM 1799 C CB . ASN A 1 256 ? 20.504 45.548 14.585 1.00 22.28 ? ? ? ? ? 236 ASN A CB 1 ATOM 1800 C CG . ASN A 1 256 ? 21.447 44.741 15.458 1.00 27.33 ? ? ? ? ? 236 ASN A CG 1 ATOM 1801 O OD1 . ASN A 1 256 ? 22.582 45.144 15.718 1.00 24.98 ? ? ? ? ? 236 ASN A OD1 1 ATOM 1802 N ND2 . ASN A 1 256 ? 20.957 43.594 15.949 1.00 24.07 ? ? ? ? ? 236 ASN A ND2 1 ATOM 1803 N N . VAL A 1 257 ? 21.411 48.407 15.061 1.00 22.15 ? ? ? ? ? 237 VAL A N 1 ATOM 1804 C CA . VAL A 1 257 ? 22.129 49.506 15.701 1.00 22.31 ? ? ? ? ? 237 VAL A CA 1 ATOM 1805 C C . VAL A 1 257 ? 21.632 49.744 17.124 1.00 23.86 ? ? ? ? ? 237 VAL A C 1 ATOM 1806 O O . VAL A 1 257 ? 20.414 49.736 17.392 1.00 22.24 ? ? ? ? ? 237 VAL A O 1 ATOM 1807 C CB . VAL A 1 257 ? 21.991 50.798 14.812 1.00 24.06 ? ? ? ? ? 237 VAL A CB 1 ATOM 1808 C CG1 . VAL A 1 257 ? 20.536 51.125 14.593 1.00 24.26 ? ? ? ? ? 237 VAL A CG1 1 ATOM 1809 C CG2 . VAL A 1 257 ? 22.721 52.004 15.452 1.00 23.13 ? ? ? ? ? 237 VAL A CG2 1 ATOM 1810 N N . GLY A 1 258 ? 22.588 49.908 18.035 1.00 23.12 ? ? ? ? ? 238 GLY A N 1 ATOM 1811 C CA . GLY A 1 258 ? 22.263 50.137 19.428 1.00 23.50 ? ? ? ? ? 238 GLY A CA 1 ATOM 1812 C C . GLY A 1 258 ? 21.671 51.519 19.652 1.00 25.17 ? ? ? ? ? 238 GLY A C 1 ATOM 1813 O O . GLY A 1 258 ? 21.692 52.380 18.765 1.00 23.51 ? ? ? ? ? 238 GLY A O 1 ATOM 1814 N N . LYS A 1 259 ? 21.133 51.730 20.843 1.00 25.50 ? ? ? ? ? 239 LYS A N 1 ATOM 1815 C CA . LYS A 1 259 ? 20.532 53.009 21.175 1.00 29.47 ? ? ? ? ? 239 LYS A CA 1 ATOM 1816 C C . LYS A 1 259 ? 21.552 54.136 21.012 1.00 27.21 ? ? ? ? ? 239 LYS A C 1 ATOM 1817 O O . LYS A 1 259 ? 21.192 55.239 20.616 1.00 25.91 ? ? ? ? ? 239 LYS A O 1 ATOM 1818 C CB . LYS A 1 259 ? 20.015 52.986 22.616 1.00 34.07 ? ? ? ? ? 239 LYS A CB 1 ATOM 1819 C CG . LYS A 1 259 ? 18.762 52.132 22.788 1.00 41.28 ? ? ? ? ? 239 LYS A CG 1 ATOM 1820 C CD . LYS A 1 259 ? 18.317 52.049 24.251 1.00 45.98 ? ? ? ? ? 239 LYS A CD 1 ATOM 1821 C CE . LYS A 1 259 ? 17.136 51.086 24.393 1.00 47.58 ? ? ? ? ? 239 LYS A CE 1 ATOM 1822 N NZ . LYS A 1 259 ? 16.777 50.838 25.824 1.00 51.45 ? ? ? ? ? 239 LYS A NZ 1 ATOM 1823 N N . ASP A 1 260 ? 22.823 53.847 21.289 1.00 26.58 ? ? ? ? ? 240 ASP A N 1 ATOM 1824 C CA . ASP A 1 260 ? 23.859 54.883 21.181 1.00 27.53 ? ? ? ? ? 240 ASP A CA 1 ATOM 1825 C C . ASP A 1 260 ? 24.392 55.109 19.777 1.00 25.89 ? ? ? ? ? 240 ASP A C 1 ATOM 1826 O O . ASP A 1 260 ? 25.201 56.011 19.570 1.00 23.52 ? ? ? ? ? 240 ASP A O 1 ATOM 1827 C CB . ASP A 1 260 ? 25.039 54.580 22.104 1.00 32.18 ? ? ? ? ? 240 ASP A CB 1 ATOM 1828 C CG . ASP A 1 260 ? 24.616 54.412 23.548 1.00 38.23 ? ? ? ? ? 240 ASP A CG 1 ATOM 1829 O OD1 . ASP A 1 260 ? 23.512 54.899 23.923 1.00 42.93 ? ? ? ? ? 240 ASP A OD1 1 ATOM 1830 O OD2 . ASP A 1 260 ? 25.394 53.797 24.311 1.00 43.90 ? ? ? ? ? 240 ASP A OD2 1 ATOM 1831 N N . GLY A 1 261 ? 23.951 54.293 18.823 1.00 22.90 ? ? ? ? ? 241 GLY A N 1 ATOM 1832 C CA . GLY A 1 261 ? 24.407 54.467 17.453 1.00 23.93 ? ? ? ? ? 241 GLY A CA 1 ATOM 1833 C C . GLY A 1 261 ? 25.515 53.521 17.012 1.00 21.56 ? ? ? ? ? 241 GLY A C 1 ATOM 1834 O O . GLY A 1 261 ? 26.094 53.716 15.948 1.00 22.95 ? ? ? ? ? 241 GLY A O 1 ATOM 1835 N N . ASP A 1 262 ? 25.811 52.511 17.820 1.00 20.47 ? ? ? ? ? 242 ASP A N 1 ATOM 1836 C CA . ASP A 1 262 ? 26.843 51.524 17.483 1.00 22.77 ? ? ? ? ? 242 ASP A CA 1 ATOM 1837 C C . ASP A 1 262 ? 26.216 50.497 16.522 1.00 22.51 ? ? ? ? ? 242 ASP A C 1 ATOM 1838 O O . ASP A 1 262 ? 25.147 49.938 16.805 1.00 25.62 ? ? ? ? ? 242 ASP A O 1 ATOM 1839 C CB . ASP A 1 262 ? 27.369 50.854 18.763 1.00 24.64 ? ? ? ? ? 242 ASP A CB 1 ATOM 1840 C CG . ASP A 1 262 ? 26.269 50.206 19.595 1.00 29.61 ? ? ? ? ? 242 ASP A CG 1 ATOM 1841 O OD1 . ASP A 1 262 ? 25.219 50.842 19.856 1.00 30.42 ? ? ? ? ? 242 ASP A OD1 1 ATOM 1842 O OD2 . ASP A 1 262 ? 26.467 49.054 20.015 1.00 35.10 ? ? ? ? ? 242 ASP A OD2 1 ATOM 1843 N N . VAL A 1 263 ? 26.897 50.239 15.408 1.00 20.93 ? ? ? ? ? 243 VAL A N 1 ATOM 1844 C CA . VAL A 1 263 ? 26.392 49.366 14.350 1.00 19.16 ? ? ? ? ? 243 VAL A CA 1 ATOM 1845 C C . VAL A 1 263 ? 27.085 48.019 14.281 1.00 19.62 ? ? ? ? ? 243 VAL A C 1 ATOM 1846 O O . VAL A 1 263 ? 28.305 47.944 14.360 1.00 20.02 ? ? ? ? ? 243 VAL A O 1 ATOM 1847 C CB . VAL A 1 263 ? 26.556 50.075 12.971 1.00 19.16 ? ? ? ? ? 243 VAL A CB 1 ATOM 1848 C CG1 . VAL A 1 263 ? 26.101 49.171 11.825 1.00 19.21 ? ? ? ? ? 243 VAL A CG1 1 ATOM 1849 C CG2 . VAL A 1 263 ? 25.759 51.387 12.975 1.00 18.96 ? ? ? ? ? 243 VAL A CG2 1 ATOM 1850 N N . ALA A 1 264 ? 26.297 46.962 14.121 1.00 20.71 ? ? ? ? ? 244 ALA A N 1 ATOM 1851 C CA . ALA A 1 264 ? 26.864 45.613 14.002 1.00 21.04 ? ? ? ? ? 244 ALA A CA 1 ATOM 1852 C C . ALA A 1 264 ? 26.247 44.928 12.782 1.00 21.75 ? ? ? ? ? 244 ALA A C 1 ATOM 1853 O O . ALA A 1 264 ? 25.100 45.212 12.423 1.00 20.37 ? ? ? ? ? 244 ALA A O 1 ATOM 1854 C CB . ALA A 1 264 ? 26.551 44.803 15.253 1.00 21.16 ? ? ? ? ? 244 ALA A CB 1 ATOM 1855 N N . ILE A 1 265 ? 27.006 44.040 12.140 1.00 19.45 ? ? ? ? ? 245 ILE A N 1 ATOM 1856 C CA . ILE A 1 265 ? 26.481 43.306 11.007 1.00 18.68 ? ? ? ? ? 245 ILE A CA 1 ATOM 1857 C C . ILE A 1 265 ? 26.704 41.820 11.302 1.00 19.36 ? ? ? ? ? 245 ILE A C 1 ATOM 1858 O O . ILE A 1 265 ? 27.703 41.429 11.934 1.00 20.60 ? ? ? ? ? 245 ILE A O 1 ATOM 1859 C CB . ILE A 1 265 ? 27.146 43.728 9.682 1.00 19.72 ? ? ? ? ? 245 ILE A CB 1 ATOM 1860 C CG1 . ILE A 1 265 ? 28.651 43.507 9.743 1.00 20.38 ? ? ? ? ? 245 ILE A CG1 1 ATOM 1861 C CG2 . ILE A 1 265 ? 26.809 45.208 9.387 1.00 20.44 ? ? ? ? ? 245 ILE A CG2 1 ATOM 1862 C CD1 . ILE A 1 265 ? 29.356 43.987 8.511 1.00 23.67 ? ? ? ? ? 245 ILE A CD1 1 ATOM 1863 N N . PHE A 1 266 ? 25.744 41.006 10.872 1.00 19.95 ? ? ? ? ? 246 PHE A N 1 ATOM 1864 C CA . PHE A 1 266 ? 25.762 39.571 11.119 1.00 20.82 ? ? ? ? ? 246 PHE A CA 1 ATOM 1865 C C . PHE A 1 266 ? 25.669 38.772 9.835 1.00 18.10 ? ? ? ? ? 246 PHE A C 1 ATOM 1866 O O . PHE A 1 266 ? 24.795 39.020 8.995 1.00 19.45 ? ? ? ? ? 246 PHE A O 1 ATOM 1867 C CB . PHE A 1 266 ? 24.557 39.133 11.969 1.00 22.31 ? ? ? ? ? 246 PHE A CB 1 ATOM 1868 C CG . PHE A 1 266 ? 24.417 39.847 13.283 1.00 22.34 ? ? ? ? ? 246 PHE A CG 1 ATOM 1869 C CD1 . PHE A 1 266 ? 24.068 41.191 13.326 1.00 25.66 ? ? ? ? ? 246 PHE A CD1 1 ATOM 1870 C CD2 . PHE A 1 266 ? 24.615 39.164 14.489 1.00 23.48 ? ? ? ? ? 246 PHE A CD2 1 ATOM 1871 C CE1 . PHE A 1 266 ? 23.919 41.854 14.547 1.00 25.46 ? ? ? ? ? 246 PHE A CE1 1 ATOM 1872 C CE2 . PHE A 1 266 ? 24.469 39.813 15.711 1.00 24.92 ? ? ? ? ? 246 PHE A CE2 1 ATOM 1873 C CZ . PHE A 1 266 ? 24.120 41.169 15.739 1.00 23.50 ? ? ? ? ? 246 PHE A CZ 1 ATOM 1874 N N . PHE A 1 267 ? 26.553 37.800 9.710 1.00 19.33 ? ? ? ? ? 247 PHE A N 1 ATOM 1875 C CA . PHE A 1 267 ? 26.544 36.887 8.571 1.00 19.58 ? ? ? ? ? 247 PHE A CA 1 ATOM 1876 C C . PHE A 1 267 ? 26.289 35.489 9.107 1.00 20.82 ? ? ? ? ? 247 PHE A C 1 ATOM 1877 O O . PHE A 1 267 ? 26.687 35.168 10.228 1.00 21.46 ? ? ? ? ? 247 PHE A O 1 ATOM 1878 C CB . PHE A 1 267 ? 27.902 36.849 7.866 1.00 20.45 ? ? ? ? ? 247 PHE A CB 1 ATOM 1879 C CG . PHE A 1 267 ? 28.255 38.122 7.184 1.00 20.68 ? ? ? ? ? 247 PHE A CG 1 ATOM 1880 C CD1 . PHE A 1 267 ? 28.847 39.155 7.894 1.00 20.08 ? ? ? ? ? 247 PHE A CD1 1 ATOM 1881 C CD2 . PHE A 1 267 ? 28.019 38.277 5.827 1.00 22.00 ? ? ? ? ? 247 PHE A CD2 1 ATOM 1882 C CE1 . PHE A 1 267 ? 29.213 40.328 7.260 1.00 21.88 ? ? ? ? ? 247 PHE A CE1 1 ATOM 1883 C CE2 . PHE A 1 267 ? 28.381 39.455 5.173 1.00 20.83 ? ? ? ? ? 247 PHE A CE2 1 ATOM 1884 C CZ . PHE A 1 267 ? 28.979 40.474 5.890 1.00 22.04 ? ? ? ? ? 247 PHE A CZ 1 ATOM 1885 N N . GLY A 1 268 ? 25.658 34.652 8.292 1.00 20.11 ? ? ? ? ? 248 GLY A N 1 ATOM 1886 C CA . GLY A 1 268 ? 25.428 33.278 8.709 1.00 19.49 ? ? ? ? ? 248 GLY A CA 1 ATOM 1887 C C . GLY A 1 268 ? 24.443 32.589 7.789 1.00 21.34 ? ? ? ? ? 248 GLY A C 1 ATOM 1888 O O . GLY A 1 268 ? 23.423 33.175 7.451 1.00 22.48 ? ? ? ? ? 248 GLY A O 1 ATOM 1889 N N . LEU A 1 269 ? 24.741 31.352 7.390 1.00 21.87 ? ? ? ? ? 249 LEU A N 1 ATOM 1890 C CA . LEU A 1 269 ? 23.849 30.601 6.514 1.00 22.84 ? ? ? ? ? 249 LEU A CA 1 ATOM 1891 C C . LEU A 1 269 ? 22.610 30.161 7.304 1.00 24.33 ? ? ? ? ? 249 LEU A C 1 ATOM 1892 O O . LEU A 1 269 ? 22.551 30.340 8.515 1.00 23.18 ? ? ? ? ? 249 LEU A O 1 ATOM 1893 C CB . LEU A 1 269 ? 24.591 29.373 5.951 1.00 22.91 ? ? ? ? ? 249 LEU A CB 1 ATOM 1894 C CG . LEU A 1 269 ? 25.858 29.659 5.127 1.00 25.21 ? ? ? ? ? 249 LEU A CG 1 ATOM 1895 C CD1 . LEU A 1 269 ? 26.377 28.355 4.510 1.00 24.90 ? ? ? ? ? 249 LEU A CD1 1 ATOM 1896 C CD2 . LEU A 1 269 ? 25.558 30.663 4.023 1.00 27.08 ? ? ? ? ? 249 LEU A CD2 1 ATOM 1897 N N . SER A 1 270 ? 21.616 29.592 6.629 1.00 27.18 ? ? ? ? ? 250 SER A N 1 ATOM 1898 C CA . SER A 1 270 ? 20.418 29.131 7.338 1.00 29.45 ? ? ? ? ? 250 SER A CA 1 ATOM 1899 C C . SER A 1 270 ? 20.731 28.200 8.504 1.00 28.24 ? ? ? ? ? 250 SER A C 1 ATOM 1900 O O . SER A 1 270 ? 21.604 27.330 8.405 1.00 29.21 ? ? ? ? ? 250 SER A O 1 ATOM 1901 C CB . SER A 1 270 ? 19.468 28.401 6.387 1.00 33.64 ? ? ? ? ? 250 SER A CB 1 ATOM 1902 O OG . SER A 1 270 ? 18.966 29.290 5.410 1.00 39.90 ? ? ? ? ? 250 SER A OG 1 ATOM 1903 N N . GLY A 1 271 ? 20.000 28.385 9.602 1.00 27.21 ? ? ? ? ? 251 GLY A N 1 ATOM 1904 C CA . GLY A 1 271 ? 20.180 27.547 10.775 1.00 27.98 ? ? ? ? ? 251 GLY A CA 1 ATOM 1905 C C . GLY A 1 271 ? 21.281 27.933 11.745 1.00 26.63 ? ? ? ? ? 251 GLY A C 1 ATOM 1906 O O . GLY A 1 271 ? 21.545 27.184 12.696 1.00 26.12 ? ? ? ? ? 251 GLY A O 1 ATOM 1907 N N . THR A 1 272 ? 21.912 29.091 11.538 1.00 23.84 ? ? ? ? ? 252 THR A N 1 ATOM 1908 C CA . THR A 1 272 ? 23.015 29.525 12.402 1.00 23.83 ? ? ? ? ? 252 THR A CA 1 ATOM 1909 C C . THR A 1 272 ? 22.568 30.516 13.479 1.00 25.82 ? ? ? ? ? 252 THR A C 1 ATOM 1910 O O . THR A 1 272 ? 23.378 30.959 14.308 1.00 24.83 ? ? ? ? ? 252 THR A O 1 ATOM 1911 C CB . THR A 1 272 ? 24.145 30.179 11.568 1.00 25.48 ? ? ? ? ? 252 THR A CB 1 ATOM 1912 O OG1 . THR A 1 272 ? 23.632 31.336 10.892 1.00 24.37 ? ? ? ? ? 252 THR A OG1 1 ATOM 1913 C CG2 . THR A 1 272 ? 24.672 29.191 10.522 1.00 23.15 ? ? ? ? ? 252 THR A CG2 1 ATOM 1914 N N . GLY A 1 273 ? 21.277 30.841 13.461 1.00 26.06 ? ? ? ? ? 253 GLY A N 1 ATOM 1915 C CA . GLY A 1 273 ? 20.703 31.764 14.429 1.00 27.93 ? ? ? ? ? 253 GLY A CA 1 ATOM 1916 C C . GLY A 1 273 ? 20.781 33.224 14.012 1.00 28.16 ? ? ? ? ? 253 GLY A C 1 ATOM 1917 O O . GLY A 1 273 ? 20.621 34.113 14.848 1.00 30.12 ? ? ? ? ? 253 GLY A O 1 ATOM 1918 N N . LYS A 1 274 ? 21.009 33.480 12.730 1.00 27.17 ? ? ? ? ? 254 LYS A N 1 ATOM 1919 C CA . LYS A 1 274 ? 21.141 34.858 12.260 1.00 29.43 ? ? ? ? ? 254 LYS A CA 1 ATOM 1920 C C . LYS A 1 274 ? 19.927 35.725 12.597 1.00 30.00 ? ? ? ? ? 254 LYS A C 1 ATOM 1921 O O . LYS A 1 274 ? 20.054 36.806 13.182 1.00 27.96 ? ? ? ? ? 254 LYS A O 1 ATOM 1922 C CB . LYS A 1 274 ? 21.368 34.891 10.748 1.00 31.81 ? ? ? ? ? 254 LYS A CB 1 ATOM 1923 C CG . LYS A 1 274 ? 21.896 36.244 10.252 1.00 37.16 ? ? ? ? ? 254 LYS A CG 1 ATOM 1924 C CD . LYS A 1 274 ? 21.832 36.365 8.743 1.00 38.61 ? ? ? ? ? 254 LYS A CD 1 ATOM 1925 C CE . LYS A 1 274 ? 20.659 37.259 8.353 1.00 42.16 ? ? ? ? ? 254 LYS A CE 1 ATOM 1926 N NZ . LYS A 1 274 ? 20.574 37.510 6.896 1.00 43.06 ? ? ? ? ? 254 LYS A NZ 1 ATOM 1927 N N . THR A 1 275 ? 18.745 35.256 12.221 1.00 28.07 ? ? ? ? ? 255 THR A N 1 ATOM 1928 C CA . THR A 1 275 ? 17.535 36.034 12.478 1.00 30.50 ? ? ? ? ? 255 THR A CA 1 ATOM 1929 C C . THR A 1 275 ? 17.297 36.302 13.962 1.00 29.75 ? ? ? ? ? 255 THR A C 1 ATOM 1930 O O . THR A 1 275 ? 17.037 37.436 14.363 1.00 29.48 ? ? ? ? ? 255 THR A O 1 ATOM 1931 C CB . THR A 1 275 ? 16.314 35.324 11.873 1.00 31.23 ? ? ? ? ? 255 THR A CB 1 ATOM 1932 O OG1 . THR A 1 275 ? 16.477 35.262 10.455 1.00 31.80 ? ? ? ? ? 255 THR A OG1 1 ATOM 1933 C CG2 . THR A 1 275 ? 15.023 36.072 12.201 1.00 32.92 ? ? ? ? ? 255 THR A CG2 1 ATOM 1934 N N . THR A 1 276 ? 17.405 35.265 14.780 1.00 31.62 ? ? ? ? ? 256 THR A N 1 ATOM 1935 C CA . THR A 1 276 ? 17.176 35.397 16.217 1.00 32.20 ? ? ? ? ? 256 THR A CA 1 ATOM 1936 C C . THR A 1 276 ? 18.190 36.267 16.942 1.00 31.44 ? ? ? ? ? 256 THR A C 1 ATOM 1937 O O . THR A 1 276 ? 17.823 37.087 17.778 1.00 28.93 ? ? ? ? ? 256 THR A O 1 ATOM 1938 C CB . THR A 1 276 ? 17.177 34.015 16.891 1.00 35.85 ? ? ? ? ? 256 THR A CB 1 ATOM 1939 O OG1 . THR A 1 276 ? 16.079 33.257 16.382 1.00 39.66 ? ? ? ? ? 256 THR A OG1 1 ATOM 1940 C CG2 . THR A 1 276 ? 17.038 34.145 18.403 1.00 37.38 ? ? ? ? ? 256 THR A CG2 1 ATOM 1941 N N . LEU A 1 277 ? 19.464 36.091 16.617 1.00 27.56 ? ? ? ? ? 257 LEU A N 1 ATOM 1942 C CA . LEU A 1 277 ? 20.508 36.848 17.292 1.00 28.20 ? ? ? ? ? 257 LEU A CA 1 ATOM 1943 C C . LEU A 1 277 ? 20.629 38.303 16.847 1.00 26.75 ? ? ? ? ? 257 LEU A C 1 ATOM 1944 O O . LEU A 1 277 ? 21.234 39.110 17.548 1.00 26.70 ? ? ? ? ? 257 LEU A O 1 ATOM 1945 C CB . LEU A 1 277 ? 21.854 36.125 17.135 1.00 25.36 ? ? ? ? ? 257 LEU A CB 1 ATOM 1946 C CG . LEU A 1 277 ? 21.896 34.779 17.873 1.00 27.34 ? ? ? ? ? 257 LEU A CG 1 ATOM 1947 C CD1 . LEU A 1 277 ? 23.187 34.041 17.545 1.00 27.25 ? ? ? ? ? 257 LEU A CD1 1 ATOM 1948 C CD2 . LEU A 1 277 ? 21.785 35.001 19.374 1.00 30.71 ? ? ? ? ? 257 LEU A CD2 1 ATOM 1949 N N . SER A 1 278 ? 20.069 38.635 15.689 1.00 25.99 ? ? ? ? ? 258 SER A N 1 ATOM 1950 C CA . SER A 1 278 ? 20.115 40.016 15.208 1.00 25.36 ? ? ? ? ? 258 SER A CA 1 ATOM 1951 C C . SER A 1 278 ? 18.810 40.735 15.560 1.00 27.20 ? ? ? ? ? 258 SER A C 1 ATOM 1952 O O . SER A 1 278 ? 18.612 41.899 15.225 1.00 27.66 ? ? ? ? ? 258 SER A O 1 ATOM 1953 C CB . SER A 1 278 ? 20.400 40.055 13.693 1.00 26.76 ? ? ? ? ? 258 SER A CB 1 ATOM 1954 O OG . SER A 1 278 ? 19.367 39.504 12.897 1.00 32.12 ? ? ? ? ? 258 SER A OG 1 ATOM 1955 N N . THR A 1 279 ? 17.922 40.023 16.249 1.00 26.41 ? ? ? ? ? 259 THR A N 1 ATOM 1956 C CA . THR A 1 279 ? 16.629 40.576 16.692 1.00 28.27 ? ? ? ? ? 259 THR A CA 1 ATOM 1957 C C . THR A 1 279 ? 16.781 40.814 18.181 1.00 30.25 ? ? ? ? ? 259 THR A C 1 ATOM 1958 O O . THR A 1 279 ? 16.907 39.864 18.960 1.00 31.49 ? ? ? ? ? 259 THR A O 1 ATOM 1959 C CB . THR A 1 279 ? 15.493 39.582 16.443 1.00 28.64 ? ? ? ? ? 259 THR A CB 1 ATOM 1960 O OG1 . THR A 1 279 ? 15.380 39.367 15.035 1.00 27.61 ? ? ? ? ? 259 THR A OG1 1 ATOM 1961 C CG2 . THR A 1 279 ? 14.151 40.137 16.972 1.00 32.54 ? ? ? ? ? 259 THR A CG2 1 ATOM 1962 N N . ASP A 1 280 ? 16.785 42.084 18.571 1.00 30.35 ? ? ? ? ? 260 ASP A N 1 ATOM 1963 C CA . ASP A 1 280 ? 16.998 42.473 19.959 1.00 31.20 ? ? ? ? ? 260 ASP A CA 1 ATOM 1964 C C . ASP A 1 280 ? 16.170 43.734 20.207 1.00 32.91 ? ? ? ? ? 260 ASP A C 1 ATOM 1965 O O . ASP A 1 280 ? 16.300 44.722 19.484 1.00 32.11 ? ? ? ? ? 260 ASP A O 1 ATOM 1966 C CB . ASP A 1 280 ? 18.497 42.758 20.134 1.00 31.34 ? ? ? ? ? 260 ASP A CB 1 ATOM 1967 C CG . ASP A 1 280 ? 18.865 43.240 21.520 1.00 33.57 ? ? ? ? ? 260 ASP A CG 1 ATOM 1968 O OD1 . ASP A 1 280 ? 17.978 43.657 22.293 1.00 35.02 ? ? ? ? ? 260 ASP A OD1 1 ATOM 1969 O OD2 . ASP A 1 280 ? 20.078 43.230 21.827 1.00 34.78 ? ? ? ? ? 260 ASP A OD2 1 ATOM 1970 N N . PRO A 1 281 ? 15.302 43.711 21.231 1.00 32.15 ? ? ? ? ? 261 PRO A N 1 ATOM 1971 C CA . PRO A 1 281 ? 14.441 44.846 21.581 1.00 32.90 ? ? ? ? ? 261 PRO A CA 1 ATOM 1972 C C . PRO A 1 281 ? 15.216 46.147 21.709 1.00 32.47 ? ? ? ? ? 261 PRO A C 1 ATOM 1973 O O . PRO A 1 281 ? 14.707 47.215 21.377 1.00 32.67 ? ? ? ? ? 261 PRO A O 1 ATOM 1974 C CB . PRO A 1 281 ? 13.840 44.425 22.923 1.00 33.27 ? ? ? ? ? 261 PRO A CB 1 ATOM 1975 C CG . PRO A 1 281 ? 13.806 42.944 22.824 1.00 35.60 ? ? ? ? ? 261 PRO A CG 1 ATOM 1976 C CD . PRO A 1 281 ? 15.127 42.604 22.186 1.00 34.69 ? ? ? ? ? 261 PRO A CD 1 ATOM 1977 N N . LYS A 1 282 ? 16.452 46.057 22.182 1.00 31.39 ? ? ? ? ? 262 LYS A N 1 ATOM 1978 C CA . LYS A 1 282 ? 17.260 47.260 22.374 1.00 31.85 ? ? ? ? ? 262 LYS A CA 1 ATOM 1979 C C . LYS A 1 282 ? 18.052 47.757 21.164 1.00 30.65 ? ? ? ? ? 262 LYS A C 1 ATOM 1980 O O . LYS A 1 282 ? 18.703 48.803 21.241 1.00 31.01 ? ? ? ? ? 262 LYS A O 1 ATOM 1981 C CB . LYS A 1 282 ? 18.217 47.051 23.542 1.00 34.66 ? ? ? ? ? 262 LYS A CB 1 ATOM 1982 C CG . LYS A 1 282 ? 17.514 46.807 24.871 1.00 39.27 ? ? ? ? ? 262 LYS A CG 1 ATOM 1983 C CD . LYS A 1 282 ? 18.537 46.595 25.969 1.00 44.13 ? ? ? ? ? 262 LYS A CD 1 ATOM 1984 C CE . LYS A 1 282 ? 17.890 46.248 27.301 1.00 47.60 ? ? ? ? ? 262 LYS A CE 1 ATOM 1985 N NZ . LYS A 1 282 ? 18.941 45.890 28.306 1.00 50.53 ? ? ? ? ? 262 LYS A NZ 1 ATOM 1986 N N . ARG A 1 283 ? 17.997 47.027 20.051 1.00 27.35 ? ? ? ? ? 263 ARG A N 1 ATOM 1987 C CA . ARG A 1 283 ? 18.737 47.440 18.862 1.00 26.42 ? ? ? ? ? 263 ARG A CA 1 ATOM 1988 C C . ARG A 1 283 ? 17.814 47.499 17.666 1.00 27.24 ? ? ? ? ? 263 ARG A C 1 ATOM 1989 O O . ARG A 1 283 ? 17.157 46.511 17.331 1.00 28.24 ? ? ? ? ? 263 ARG A O 1 ATOM 1990 C CB . ARG A 1 283 ? 19.890 46.471 18.618 1.00 23.13 ? ? ? ? ? 263 ARG A CB 1 ATOM 1991 C CG . ARG A 1 283 ? 20.845 46.379 19.826 1.00 25.86 ? ? ? ? ? 263 ARG A CG 1 ATOM 1992 C CD . ARG A 1 283 ? 21.978 45.391 19.594 1.00 26.05 ? ? ? ? ? 263 ARG A CD 1 ATOM 1993 N NE . ARG A 1 283 ? 22.812 45.785 18.455 1.00 27.68 ? ? ? ? ? 263 ARG A NE 1 ATOM 1994 C CZ . ARG A 1 283 ? 23.801 46.668 18.529 1.00 27.62 ? ? ? ? ? 263 ARG A CZ 1 ATOM 1995 N NH1 . ARG A 1 283 ? 24.088 47.249 19.699 1.00 22.35 ? ? ? ? ? 263 ARG A NH1 1 ATOM 1996 N NH2 . ARG A 1 283 ? 24.493 46.980 17.433 1.00 23.19 ? ? ? ? ? 263 ARG A NH2 1 ATOM 1997 N N . GLN A 1 284 ? 17.745 48.665 17.034 1.00 24.11 ? ? ? ? ? 264 GLN A N 1 ATOM 1998 C CA . GLN A 1 284 ? 16.871 48.842 15.891 1.00 23.93 ? ? ? ? ? 264 GLN A CA 1 ATOM 1999 C C . GLN A 1 284 ? 17.420 48.156 14.668 1.00 24.71 ? ? ? ? ? 264 GLN A C 1 ATOM 2000 O O . GLN A 1 284 ? 18.624 48.187 14.395 1.00 21.53 ? ? ? ? ? 264 GLN A O 1 ATOM 2001 C CB . GLN A 1 284 ? 16.651 50.328 15.613 1.00 26.62 ? ? ? ? ? 264 GLN A CB 1 ATOM 2002 C CG . GLN A 1 284 ? 15.801 50.961 16.687 1.00 28.32 ? ? ? ? ? 264 GLN A CG 1 ATOM 2003 C CD . GLN A 1 284 ? 15.622 52.460 16.512 1.00 33.76 ? ? ? ? ? 264 GLN A CD 1 ATOM 2004 O OE1 . GLN A 1 284 ? 14.783 53.078 17.188 1.00 37.14 ? ? ? ? ? 264 GLN A OE1 1 ATOM 2005 N NE2 . GLN A 1 284 ? 16.402 53.054 15.625 1.00 30.72 ? ? ? ? ? 264 GLN A NE2 1 ATOM 2006 N N . LEU A 1 285 ? 16.516 47.531 13.929 1.00 23.07 ? ? ? ? ? 265 LEU A N 1 ATOM 2007 C CA . LEU A 1 285 ? 16.895 46.808 12.744 1.00 24.29 ? ? ? ? ? 265 LEU A CA 1 ATOM 2008 C C . LEU A 1 285 ? 17.161 47.729 11.567 1.00 23.01 ? ? ? ? ? 265 LEU A C 1 ATOM 2009 O O . LEU A 1 285 ? 16.349 48.600 11.241 1.00 24.07 ? ? ? ? ? 265 LEU A O 1 ATOM 2010 C CB . LEU A 1 285 ? 15.791 45.803 12.390 1.00 27.57 ? ? ? ? ? 265 LEU A CB 1 ATOM 2011 C CG . LEU A 1 285 ? 16.005 44.915 11.157 1.00 30.40 ? ? ? ? ? 265 LEU A CG 1 ATOM 2012 C CD1 . LEU A 1 285 ? 16.990 43.829 11.489 1.00 30.01 ? ? ? ? ? 265 LEU A CD1 1 ATOM 2013 C CD2 . LEU A 1 285 ? 14.668 44.308 10.739 1.00 32.74 ? ? ? ? ? 265 LEU A CD2 1 ATOM 2014 N N . ILE A 1 286 ? 18.331 47.573 10.952 1.00 21.48 ? ? ? ? ? 266 ILE A N 1 ATOM 2015 C CA . ILE A 1 286 ? 18.638 48.351 9.763 1.00 20.97 ? ? ? ? ? 266 ILE A CA 1 ATOM 2016 C C . ILE A 1 286 ? 18.071 47.560 8.572 1.00 19.53 ? ? ? ? ? 266 ILE A C 1 ATOM 2017 O O . ILE A 1 286 ? 17.422 48.109 7.691 1.00 22.38 ? ? ? ? ? 266 ILE A O 1 ATOM 2018 C CB . ILE A 1 286 ? 20.163 48.513 9.562 1.00 19.74 ? ? ? ? ? 266 ILE A CB 1 ATOM 2019 C CG1 . ILE A 1 286 ? 20.733 49.425 10.656 1.00 20.94 ? ? ? ? ? 266 ILE A CG1 1 ATOM 2020 C CG2 . ILE A 1 286 ? 20.440 49.081 8.149 1.00 20.55 ? ? ? ? ? 266 ILE A CG2 1 ATOM 2021 C CD1 . ILE A 1 286 ? 22.251 49.396 10.763 1.00 21.43 ? ? ? ? ? 266 ILE A CD1 1 ATOM 2022 N N . GLY A 1 287 ? 18.335 46.258 8.564 1.00 20.69 ? ? ? ? ? 267 GLY A N 1 ATOM 2023 C CA . GLY A 1 287 ? 17.867 45.407 7.487 1.00 21.06 ? ? ? ? ? 267 GLY A CA 1 ATOM 2024 C C . GLY A 1 287 ? 18.129 43.962 7.839 1.00 21.72 ? ? ? ? ? 267 GLY A C 1 ATOM 2025 O O . GLY A 1 287 ? 18.933 43.660 8.721 1.00 21.20 ? ? ? ? ? 267 GLY A O 1 ATOM 2026 N N . ASP A 1 288 ? 17.486 43.042 7.128 1.00 23.09 ? ? ? ? ? 268 ASP A N 1 ATOM 2027 C CA . ASP A 1 288 ? 17.674 41.642 7.471 1.00 23.08 ? ? ? ? ? 268 ASP A CA 1 ATOM 2028 C C . ASP A 1 288 ? 18.407 40.792 6.451 1.00 24.05 ? ? ? ? ? 268 ASP A C 1 ATOM 2029 O O . ASP A 1 288 ? 18.665 39.612 6.719 1.00 26.33 ? ? ? ? ? 268 ASP A O 1 ATOM 2030 C CB . ASP A 1 288 ? 16.295 41.002 7.731 1.00 26.21 ? ? ? ? ? 268 ASP A CB 1 ATOM 2031 C CG . ASP A 1 288 ? 15.513 40.729 6.441 1.00 30.88 ? ? ? ? ? 268 ASP A CG 1 ATOM 2032 O OD1 . ASP A 1 288 ? 15.734 41.419 5.419 1.00 31.75 ? ? ? ? ? 268 ASP A OD1 1 ATOM 2033 O OD2 . ASP A 1 288 ? 14.653 39.814 6.446 1.00 34.12 ? ? ? ? ? 268 ASP A OD2 1 ATOM 2034 N N . ASP A 1 289 ? 18.782 41.354 5.310 1.00 22.13 ? ? ? ? ? 269 ASP A N 1 ATOM 2035 C CA . ASP A 1 289 ? 19.366 40.489 4.285 1.00 22.38 ? ? ? ? ? 269 ASP A CA 1 ATOM 2036 C C . ASP A 1 289 ? 20.456 41.036 3.369 1.00 22.18 ? ? ? ? ? 269 ASP A C 1 ATOM 2037 O O . ASP A 1 289 ? 21.406 40.314 3.066 1.00 22.12 ? ? ? ? ? 269 ASP A O 1 ATOM 2038 C CB . ASP A 1 289 ? 18.208 39.971 3.408 1.00 23.43 ? ? ? ? ? 269 ASP A CB 1 ATOM 2039 C CG . ASP A 1 289 ? 18.589 38.768 2.571 1.00 24.43 ? ? ? ? ? 269 ASP A CG 1 ATOM 2040 O OD1 . ASP A 1 289 ? 19.075 37.783 3.148 1.00 24.81 ? ? ? ? ? 269 ASP A OD1 1 ATOM 2041 O OD2 . ASP A 1 289 ? 18.387 38.805 1.347 1.00 26.03 ? ? ? ? ? 269 ASP A OD2 1 ATOM 2042 N N . GLU A 1 290 ? 20.305 42.281 2.912 1.00 21.08 ? ? ? ? ? 270 GLU A N 1 ATOM 2043 C CA . GLU A 1 290 ? 21.261 42.888 1.974 1.00 21.12 ? ? ? ? ? 270 GLU A CA 1 ATOM 2044 C C . GLU A 1 290 ? 21.727 44.289 2.362 1.00 22.10 ? ? ? ? ? 270 GLU A C 1 ATOM 2045 O O . GLU A 1 290 ? 20.922 45.207 2.462 1.00 21.34 ? ? ? ? ? 270 GLU A O 1 ATOM 2046 C CB . GLU A 1 290 ? 20.632 42.964 0.585 1.00 20.64 ? ? ? ? ? 270 GLU A CB 1 ATOM 2047 C CG . GLU A 1 290 ? 20.141 41.622 0.034 1.00 22.57 ? ? ? ? ? 270 GLU A CG 1 ATOM 2048 C CD . GLU A 1 290 ? 19.322 41.797 -1.242 1.00 24.97 ? ? ? ? ? 270 GLU A CD 1 ATOM 2049 O OE1 . GLU A 1 290 ? 19.295 42.939 -1.756 1.00 25.22 ? ? ? ? ? 270 GLU A OE1 1 ATOM 2050 O OE2 . GLU A 1 290 ? 18.724 40.799 -1.732 1.00 22.24 ? ? ? ? ? 270 GLU A OE2 1 ATOM 2051 N N . HIS A 1 291 ? 23.033 44.465 2.544 1.00 20.14 ? ? ? ? ? 271 HIS A N 1 ATOM 2052 C CA . HIS A 1 291 ? 23.540 45.783 2.930 1.00 20.37 ? ? ? ? ? 271 HIS A CA 1 ATOM 2053 C C . HIS A 1 291 ? 24.809 46.207 2.222 1.00 19.41 ? ? ? ? ? 271 HIS A C 1 ATOM 2054 O O . HIS A 1 291 ? 25.588 45.371 1.751 1.00 19.74 ? ? ? ? ? 271 HIS A O 1 ATOM 2055 C CB . HIS A 1 291 ? 23.829 45.840 4.433 1.00 20.37 ? ? ? ? ? 271 HIS A CB 1 ATOM 2056 C CG . HIS A 1 291 ? 22.620 45.629 5.281 1.00 20.63 ? ? ? ? ? 271 HIS A CG 1 ATOM 2057 N ND1 . HIS A 1 291 ? 22.080 44.382 5.490 1.00 20.29 ? ? ? ? ? 271 HIS A ND1 1 ATOM 2058 C CD2 . HIS A 1 291 ? 21.807 46.510 5.914 1.00 18.88 ? ? ? ? ? 271 HIS A CD2 1 ATOM 2059 C CE1 . HIS A 1 291 ? 20.980 44.499 6.218 1.00 19.88 ? ? ? ? ? 271 HIS A CE1 1 ATOM 2060 N NE2 . HIS A 1 291 ? 20.791 45.779 6.488 1.00 19.58 ? ? ? ? ? 271 HIS A NE2 1 ATOM 2061 N N . GLY A 1 292 ? 24.996 47.522 2.165 1.00 19.58 ? ? ? ? ? 272 GLY A N 1 ATOM 2062 C CA . GLY A 1 292 ? 26.206 48.073 1.577 1.00 20.48 ? ? ? ? ? 272 GLY A CA 1 ATOM 2063 C C . GLY A 1 292 ? 26.995 48.783 2.675 1.00 21.44 ? ? ? ? ? 272 GLY A C 1 ATOM 2064 O O . GLY A 1 292 ? 26.459 49.088 3.735 1.00 21.05 ? ? ? ? ? 272 GLY A O 1 ATOM 2065 N N . TRP A 1 293 ? 28.287 49.021 2.452 1.00 20.41 ? ? ? ? ? 273 TRP A N 1 ATOM 2066 C CA . TRP A 1 293 ? 29.074 49.727 3.444 1.00 21.14 ? ? ? ? ? 273 TRP A CA 1 ATOM 2067 C C . TRP A 1 293 ? 29.964 50.672 2.631 1.00 22.06 ? ? ? ? ? 273 TRP A C 1 ATOM 2068 O O . TRP A 1 293 ? 30.910 50.225 1.966 1.00 20.99 ? ? ? ? ? 273 TRP A O 1 ATOM 2069 C CB . TRP A 1 293 ? 29.924 48.744 4.254 1.00 20.12 ? ? ? ? ? 273 TRP A CB 1 ATOM 2070 C CG . TRP A 1 293 ? 30.578 49.333 5.471 1.00 19.51 ? ? ? ? ? 273 TRP A CG 1 ATOM 2071 C CD1 . TRP A 1 293 ? 30.710 50.672 5.790 1.00 18.42 ? ? ? ? ? 273 TRP A CD1 1 ATOM 2072 C CD2 . TRP A 1 293 ? 31.261 48.609 6.499 1.00 18.02 ? ? ? ? ? 273 TRP A CD2 1 ATOM 2073 N NE1 . TRP A 1 293 ? 31.443 50.811 6.950 1.00 19.78 ? ? ? ? ? 273 TRP A NE1 1 ATOM 2074 C CE2 . TRP A 1 293 ? 31.801 49.563 7.400 1.00 19.93 ? ? ? ? ? 273 TRP A CE2 1 ATOM 2075 C CE3 . TRP A 1 293 ? 31.487 47.248 6.739 1.00 19.05 ? ? ? ? ? 273 TRP A CE3 1 ATOM 2076 C CZ2 . TRP A 1 293 ? 32.546 49.191 8.524 1.00 21.37 ? ? ? ? ? 273 TRP A CZ2 1 ATOM 2077 C CZ3 . TRP A 1 293 ? 32.229 46.877 7.858 1.00 21.90 ? ? ? ? ? 273 TRP A CZ3 1 ATOM 2078 C CH2 . TRP A 1 293 ? 32.757 47.852 8.737 1.00 20.06 ? ? ? ? ? 273 TRP A CH2 1 ATOM 2079 N N . ASP A 1 294 ? 29.620 51.961 2.641 1.00 21.59 ? ? ? ? ? 274 ASP A N 1 ATOM 2080 C CA . ASP A 1 294 ? 30.405 52.947 1.908 1.00 21.35 ? ? ? ? ? 274 ASP A CA 1 ATOM 2081 C C . ASP A 1 294 ? 31.079 53.941 2.855 1.00 23.10 ? ? ? ? ? 274 ASP A C 1 ATOM 2082 O O . ASP A 1 294 ? 31.197 53.684 4.054 1.00 22.10 ? ? ? ? ? 274 ASP A O 1 ATOM 2083 C CB . ASP A 1 294 ? 29.547 53.673 0.848 1.00 22.12 ? ? ? ? ? 274 ASP A CB 1 ATOM 2084 C CG . ASP A 1 294 ? 28.478 54.590 1.448 1.00 24.16 ? ? ? ? ? 274 ASP A CG 1 ATOM 2085 O OD1 . ASP A 1 294 ? 28.382 54.732 2.679 1.00 20.99 ? ? ? ? ? 274 ASP A OD1 1 ATOM 2086 O OD2 . ASP A 1 294 ? 27.718 55.173 0.647 1.00 24.53 ? ? ? ? ? 274 ASP A OD2 1 ATOM 2087 N N . GLU A 1 295 ? 31.534 55.068 2.311 1.00 22.69 ? ? ? ? ? 275 GLU A N 1 ATOM 2088 C CA . GLU A 1 295 ? 32.243 56.070 3.098 1.00 23.25 ? ? ? ? ? 275 GLU A CA 1 ATOM 2089 C C . GLU A 1 295 ? 31.426 56.671 4.232 1.00 24.31 ? ? ? ? ? 275 GLU A C 1 ATOM 2090 O O . GLU A 1 295 ? 31.997 57.249 5.164 1.00 23.20 ? ? ? ? ? 275 GLU A O 1 ATOM 2091 C CB . GLU A 1 295 ? 32.737 57.201 2.182 1.00 28.33 ? ? ? ? ? 275 GLU A CB 1 ATOM 2092 C CG . GLU A 1 295 ? 31.608 58.005 1.550 1.00 30.11 ? ? ? ? ? 275 GLU A CG 1 ATOM 2093 C CD . GLU A 1 295 ? 31.152 57.469 0.190 1.00 35.98 ? ? ? ? ? 275 GLU A CD 1 ATOM 2094 O OE1 . GLU A 1 295 ? 31.526 56.323 -0.213 1.00 33.98 ? ? ? ? ? 275 GLU A OE1 1 ATOM 2095 O OE2 . GLU A 1 295 ? 30.406 58.222 -0.481 1.00 37.79 ? ? ? ? ? 275 GLU A OE2 1 ATOM 2096 N N . SER A 1 296 ? 30.103 56.526 4.160 1.00 22.44 ? ? ? ? ? 276 SER A N 1 ATOM 2097 C CA . SER A 1 296 ? 29.214 57.086 5.180 1.00 24.67 ? ? ? ? ? 276 SER A CA 1 ATOM 2098 C C . SER A 1 296 ? 28.680 56.094 6.197 1.00 23.40 ? ? ? ? ? 276 SER A C 1 ATOM 2099 O O . SER A 1 296 ? 28.205 56.499 7.260 1.00 22.98 ? ? ? ? ? 276 SER A O 1 ATOM 2100 C CB . SER A 1 296 ? 28.025 57.786 4.518 1.00 26.77 ? ? ? ? ? 276 SER A CB 1 ATOM 2101 O OG . SER A 1 296 ? 28.459 58.870 3.720 1.00 26.89 ? ? ? ? ? 276 SER A OG 1 ATOM 2102 N N . GLY A 1 297 ? 28.774 54.800 5.893 1.00 22.79 ? ? ? ? ? 277 GLY A N 1 ATOM 2103 C CA . GLY A 1 297 ? 28.255 53.813 6.827 1.00 20.65 ? ? ? ? ? 277 GLY A CA 1 ATOM 2104 C C . GLY A 1 297 ? 27.586 52.624 6.163 1.00 19.92 ? ? ? ? ? 277 GLY A C 1 ATOM 2105 O O . GLY A 1 297 ? 27.754 52.371 4.961 1.00 19.01 ? ? ? ? ? 277 GLY A O 1 ATOM 2106 N N . VAL A 1 298 ? 26.787 51.916 6.952 1.00 20.19 ? ? ? ? ? 278 VAL A N 1 ATOM 2107 C CA . VAL A 1 298 ? 26.107 50.712 6.498 1.00 19.08 ? ? ? ? ? 278 VAL A CA 1 ATOM 2108 C C . VAL A 1 298 ? 24.674 51.056 6.113 1.00 20.59 ? ? ? ? ? 278 VAL A C 1 ATOM 2109 O O . VAL A 1 298 ? 23.958 51.727 6.868 1.00 20.25 ? ? ? ? ? 278 VAL A O 1 ATOM 2110 C CB . VAL A 1 298 ? 26.113 49.648 7.617 1.00 19.41 ? ? ? ? ? 278 VAL A CB 1 ATOM 2111 C CG1 . VAL A 1 298 ? 25.360 48.417 7.173 1.00 19.72 ? ? ? ? ? 278 VAL A CG1 1 ATOM 2112 C CG2 . VAL A 1 298 ? 27.555 49.265 7.951 1.00 20.58 ? ? ? ? ? 278 VAL A CG2 1 ATOM 2113 N N . PHE A 1 299 ? 24.261 50.599 4.934 1.00 21.03 ? ? ? ? ? 279 PHE A N 1 ATOM 2114 C CA . PHE A 1 299 ? 22.923 50.908 4.463 1.00 20.80 ? ? ? ? ? 279 PHE A CA 1 ATOM 2115 C C . PHE A 1 299 ? 22.198 49.695 3.888 1.00 20.32 ? ? ? ? ? 279 PHE A C 1 ATOM 2116 O O . PHE A 1 299 ? 22.784 48.892 3.185 1.00 19.81 ? ? ? ? ? 279 PHE A O 1 ATOM 2117 C CB . PHE A 1 299 ? 22.985 52.011 3.398 1.00 20.18 ? ? ? ? ? 279 PHE A CB 1 ATOM 2118 C CG . PHE A 1 299 ? 23.842 51.671 2.176 1.00 20.43 ? ? ? ? ? 279 PHE A CG 1 ATOM 2119 C CD1 . PHE A 1 299 ? 25.223 51.893 2.187 1.00 20.26 ? ? ? ? ? 279 PHE A CD1 1 ATOM 2120 C CD2 . PHE A 1 299 ? 23.250 51.186 1.003 1.00 21.04 ? ? ? ? ? 279 PHE A CD2 1 ATOM 2121 C CE1 . PHE A 1 299 ? 26.000 51.651 1.036 1.00 19.08 ? ? ? ? ? 279 PHE A CE1 1 ATOM 2122 C CE2 . PHE A 1 299 ? 24.010 50.938 -0.153 1.00 21.59 ? ? ? ? ? 279 PHE A CE2 1 ATOM 2123 C CZ . PHE A 1 299 ? 25.391 51.174 -0.137 1.00 21.69 ? ? ? ? ? 279 PHE A CZ 1 ATOM 2124 N N . ASN A 1 300 ? 20.917 49.572 4.199 1.00 19.57 ? ? ? ? ? 280 ASN A N 1 ATOM 2125 C CA . ASN A 1 300 ? 20.097 48.482 3.661 1.00 19.94 ? ? ? ? ? 280 ASN A CA 1 ATOM 2126 C C . ASN A 1 300 ? 19.913 48.717 2.155 1.00 19.89 ? ? ? ? ? 280 ASN A C 1 ATOM 2127 O O . ASN A 1 300 ? 19.802 49.859 1.694 1.00 20.88 ? ? ? ? ? 280 ASN A O 1 ATOM 2128 C CB . ASN A 1 300 ? 18.711 48.528 4.323 1.00 19.29 ? ? ? ? ? 280 ASN A CB 1 ATOM 2129 C CG . ASN A 1 300 ? 17.876 47.273 4.087 1.00 22.58 ? ? ? ? ? 280 ASN A CG 1 ATOM 2130 O OD1 . ASN A 1 300 ? 18.163 46.457 3.197 1.00 22.72 ? ? ? ? ? 280 ASN A OD1 1 ATOM 2131 N ND2 . ASN A 1 300 ? 16.800 47.128 4.892 1.00 22.77 ? ? ? ? ? 280 ASN A ND2 1 ATOM 2132 N N . PHE A 1 301 ? 19.859 47.646 1.374 1.00 19.52 ? ? ? ? ? 281 PHE A N 1 ATOM 2133 C CA . PHE A 1 301 ? 19.600 47.814 -0.056 1.00 19.14 ? ? ? ? ? 281 PHE A CA 1 ATOM 2134 C C . PHE A 1 301 ? 18.073 47.784 -0.259 1.00 20.75 ? ? ? ? ? 281 PHE A C 1 ATOM 2135 O O . PHE A 1 301 ? 17.553 48.283 -1.252 1.00 22.58 ? ? ? ? ? 281 PHE A O 1 ATOM 2136 C CB . PHE A 1 301 ? 20.113 46.621 -0.862 1.00 17.71 ? ? ? ? ? 281 PHE A CB 1 ATOM 2137 C CG . PHE A 1 301 ? 21.614 46.534 -0.988 1.00 21.88 ? ? ? ? ? 281 PHE A CG 1 ATOM 2138 C CD1 . PHE A 1 301 ? 22.441 47.603 -0.621 1.00 21.62 ? ? ? ? ? 281 PHE A CD1 1 ATOM 2139 C CD2 . PHE A 1 301 ? 22.186 45.395 -1.560 1.00 21.12 ? ? ? ? ? 281 PHE A CD2 1 ATOM 2140 C CE1 . PHE A 1 301 ? 23.830 47.536 -0.838 1.00 22.88 ? ? ? ? ? 281 PHE A CE1 1 ATOM 2141 C CE2 . PHE A 1 301 ? 23.570 45.317 -1.782 1.00 21.28 ? ? ? ? ? 281 PHE A CE2 1 ATOM 2142 C CZ . PHE A 1 301 ? 24.389 46.389 -1.421 1.00 21.17 ? ? ? ? ? 281 PHE A CZ 1 ATOM 2143 N N . GLU A 1 302 ? 17.382 47.171 0.694 1.00 22.43 ? ? ? ? ? 282 GLU A N 1 ATOM 2144 C CA . GLU A 1 302 ? 15.949 46.922 0.557 1.00 23.16 ? ? ? ? ? 282 GLU A CA 1 ATOM 2145 C C . GLU A 1 302 ? 14.950 47.817 1.273 1.00 23.36 ? ? ? ? ? 282 GLU A C 1 ATOM 2146 O O . GLU A 1 302 ? 15.295 48.518 2.200 1.00 23.10 ? ? ? ? ? 282 GLU A O 1 ATOM 2147 C CB . GLU A 1 302 ? 15.695 45.478 0.956 1.00 22.22 ? ? ? ? ? 282 GLU A CB 1 ATOM 2148 C CG . GLU A 1 302 ? 16.686 44.503 0.292 1.00 25.38 ? ? ? ? ? 282 GLU A CG 1 ATOM 2149 C CD . GLU A 1 302 ? 16.349 43.058 0.550 1.00 27.07 ? ? ? ? ? 282 GLU A CD 1 ATOM 2150 O OE1 . GLU A 1 302 ? 16.649 42.551 1.652 1.00 25.79 ? ? ? ? ? 282 GLU A OE1 1 ATOM 2151 O OE2 . GLU A 1 302 ? 15.765 42.427 -0.364 1.00 29.30 ? ? ? ? ? 282 GLU A OE2 1 ATOM 2152 N N . GLY A 1 303 ? 13.701 47.764 0.812 1.00 23.55 ? ? ? ? ? 283 GLY A N 1 ATOM 2153 C CA . GLY A 1 303 ? 12.640 48.552 1.422 1.00 25.70 ? ? ? ? ? 283 GLY A CA 1 ATOM 2154 C C . GLY A 1 303 ? 11.687 47.667 2.209 1.00 26.85 ? ? ? ? ? 283 GLY A C 1 ATOM 2155 O O . GLY A 1 303 ? 10.655 48.127 2.715 1.00 26.51 ? ? ? ? ? 283 GLY A O 1 ATOM 2156 N N . GLY A 1 304 ? 12.041 46.393 2.326 1.00 27.43 ? ? ? ? ? 284 GLY A N 1 ATOM 2157 C CA . GLY A 1 304 ? 11.207 45.455 3.052 1.00 26.47 ? ? ? ? ? 284 GLY A CA 1 ATOM 2158 C C . GLY A 1 304 ? 11.943 44.163 3.342 1.00 28.53 ? ? ? ? ? 284 GLY A C 1 ATOM 2159 O O . GLY A 1 304 ? 13.169 44.071 3.142 1.00 27.11 ? ? ? ? ? 284 GLY A O 1 ATOM 2160 N N . CYS A 1 305 ? 11.196 43.169 3.814 1.00 25.29 ? ? ? ? ? 285 CYS A N 1 ATOM 2161 C CA . CYS A 1 305 ? 11.748 41.869 4.154 1.00 27.34 ? ? ? ? ? 285 CYS A CA 1 ATOM 2162 C C . CYS A 1 305 ? 10.996 40.743 3.448 1.00 28.46 ? ? ? ? ? 285 CYS A C 1 ATOM 2163 O O . CYS A 1 305 ? 9.768 40.776 3.345 1.00 27.14 ? ? ? ? ? 285 CYS A O 1 ATOM 2164 C CB . CYS A 1 305 ? 11.669 41.653 5.666 1.00 26.06 ? ? ? ? ? 285 CYS A CB 1 ATOM 2165 S SG . CYS A 1 305 ? 12.404 42.968 6.666 1.00 29.63 ? ? ? ? ? 285 CYS A SG 1 ATOM 2166 N N . TYR A 1 306 ? 11.736 39.743 2.980 1.00 27.96 ? ? ? ? ? 286 TYR A N 1 ATOM 2167 C CA . TYR A 1 306 ? 11.148 38.591 2.285 1.00 28.25 ? ? ? ? ? 286 TYR A CA 1 ATOM 2168 C C . TYR A 1 306 ? 11.468 37.401 3.186 1.00 32.04 ? ? ? ? ? 286 TYR A C 1 ATOM 2169 O O . TYR A 1 306 ? 12.530 36.783 3.075 1.00 31.56 ? ? ? ? ? 286 TYR A O 1 ATOM 2170 C CB . TYR A 1 306 ? 11.809 38.468 0.904 1.00 28.70 ? ? ? ? ? 286 TYR A CB 1 ATOM 2171 C CG . TYR A 1 306 ? 11.274 37.406 -0.034 1.00 29.31 ? ? ? ? ? 286 TYR A CG 1 ATOM 2172 C CD1 . TYR A 1 306 ? 9.906 37.158 -0.156 1.00 27.39 ? ? ? ? ? 286 TYR A CD1 1 ATOM 2173 C CD2 . TYR A 1 306 ? 12.146 36.715 -0.880 1.00 27.99 ? ? ? ? ? 286 TYR A CD2 1 ATOM 2174 C CE1 . TYR A 1 306 ? 9.424 36.256 -1.106 1.00 25.95 ? ? ? ? ? 286 TYR A CE1 1 ATOM 2175 C CE2 . TYR A 1 306 ? 11.680 35.819 -1.827 1.00 27.51 ? ? ? ? ? 286 TYR A CE2 1 ATOM 2176 C CZ . TYR A 1 306 ? 10.322 35.595 -1.943 1.00 30.02 ? ? ? ? ? 286 TYR A CZ 1 ATOM 2177 O OH . TYR A 1 306 ? 9.886 34.750 -2.930 1.00 28.02 ? ? ? ? ? 286 TYR A OH 1 ATOM 2178 N N . ALA A 1 307 ? 10.535 37.087 4.080 1.00 29.13 ? ? ? ? ? 287 ALA A N 1 ATOM 2179 C CA . ALA A 1 307 ? 10.734 36.039 5.068 1.00 30.88 ? ? ? ? ? 287 ALA A CA 1 ATOM 2180 C C . ALA A 1 307 ? 10.142 34.678 4.767 1.00 32.28 ? ? ? ? ? 287 ALA A C 1 ATOM 2181 O O . ALA A 1 307 ? 9.125 34.563 4.098 1.00 31.75 ? ? ? ? ? 287 ALA A O 1 ATOM 2182 C CB . ALA A 1 307 ? 10.213 36.537 6.437 1.00 31.20 ? ? ? ? ? 287 ALA A CB 1 ATOM 2183 N N . LYS A 1 308 ? 10.808 33.641 5.270 1.00 31.70 ? ? ? ? ? 288 LYS A N 1 ATOM 2184 C CA . LYS A 1 308 ? 10.349 32.274 5.115 1.00 32.13 ? ? ? ? ? 288 LYS A CA 1 ATOM 2185 C C . LYS A 1 308 ? 9.215 32.103 6.126 1.00 32.89 ? ? ? ? ? 288 LYS A C 1 ATOM 2186 O O . LYS A 1 308 ? 9.325 32.574 7.263 1.00 33.19 ? ? ? ? ? 288 LYS A O 1 ATOM 2187 C CB . LYS A 1 308 ? 11.489 31.292 5.441 1.00 36.07 ? ? ? ? ? 288 LYS A CB 1 ATOM 2188 C CG . LYS A 1 308 ? 12.513 31.132 4.333 1.00 39.31 ? ? ? ? ? 288 LYS A CG 1 ATOM 2189 C CD . LYS A 1 308 ? 13.664 30.211 4.752 1.00 42.29 ? ? ? ? ? 288 LYS A CD 1 ATOM 2190 C CE . LYS A 1 308 ? 13.168 28.831 5.192 1.00 44.85 ? ? ? ? ? 288 LYS A CE 1 ATOM 2191 N NZ . LYS A 1 308 ? 12.375 28.070 4.162 1.00 44.46 ? ? ? ? ? 288 LYS A NZ 1 ATOM 2192 N N . THR A 1 309 ? 8.132 31.443 5.726 1.00 31.91 ? ? ? ? ? 289 THR A N 1 ATOM 2193 C CA . THR A 1 309 ? 7.013 31.263 6.635 1.00 33.18 ? ? ? ? ? 289 THR A CA 1 ATOM 2194 C C . THR A 1 309 ? 6.688 29.826 7.011 1.00 33.49 ? ? ? ? ? 289 THR A C 1 ATOM 2195 O O . THR A 1 309 ? 5.769 29.596 7.787 1.00 34.60 ? ? ? ? ? 289 THR A O 1 ATOM 2196 C CB . THR A 1 309 ? 5.723 31.932 6.072 1.00 32.10 ? ? ? ? ? 289 THR A CB 1 ATOM 2197 O OG1 . THR A 1 309 ? 5.391 31.350 4.808 1.00 32.95 ? ? ? ? ? 289 THR A OG1 1 ATOM 2198 C CG2 . THR A 1 309 ? 5.943 33.422 5.887 1.00 31.62 ? ? ? ? ? 289 THR A CG2 1 ATOM 2199 N N . ILE A 1 310 ? 7.436 28.849 6.505 1.00 36.31 ? ? ? ? ? 290 ILE A N 1 ATOM 2200 C CA . ILE A 1 310 ? 7.107 27.468 6.848 1.00 37.42 ? ? ? ? ? 290 ILE A CA 1 ATOM 2201 C C . ILE A 1 310 ? 7.152 27.240 8.362 1.00 37.57 ? ? ? ? ? 290 ILE A C 1 ATOM 2202 O O . ILE A 1 310 ? 8.110 27.624 9.026 1.00 38.19 ? ? ? ? ? 290 ILE A O 1 ATOM 2203 C CB . ILE A 1 310 ? 8.040 26.465 6.140 1.00 36.80 ? ? ? ? ? 290 ILE A CB 1 ATOM 2204 C CG1 . ILE A 1 310 ? 7.444 25.062 6.245 1.00 35.27 ? ? ? ? ? 290 ILE A CG1 1 ATOM 2205 C CG2 . ILE A 1 310 ? 9.451 26.539 6.722 1.00 36.17 ? ? ? ? ? 290 ILE A CG2 1 ATOM 2206 C CD1 . ILE A 1 310 ? 6.163 24.884 5.433 1.00 33.96 ? ? ? ? ? 290 ILE A CD1 1 ATOM 2207 N N . ASN A 1 311 ? 6.093 26.636 8.903 1.00 40.62 ? ? ? ? ? 291 ASN A N 1 ATOM 2208 C CA . ASN A 1 311 ? 5.999 26.357 10.340 1.00 42.46 ? ? ? ? ? 291 ASN A CA 1 ATOM 2209 C C . ASN A 1 311 ? 5.989 27.625 11.205 1.00 44.42 ? ? ? ? ? 291 ASN A C 1 ATOM 2210 O O . ASN A 1 311 ? 6.259 27.567 12.412 1.00 43.79 ? ? ? ? ? 291 ASN A O 1 ATOM 2211 C CB . ASN A 1 311 ? 7.161 25.449 10.768 1.00 44.25 ? ? ? ? ? 291 ASN A CB 1 ATOM 2212 C CG . ASN A 1 311 ? 7.194 24.148 9.993 1.00 45.58 ? ? ? ? ? 291 ASN A CG 1 ATOM 2213 O OD1 . ASN A 1 311 ? 8.247 23.728 9.509 1.00 48.59 ? ? ? ? ? 291 ASN A OD1 1 ATOM 2214 N ND2 . ASN A 1 311 ? 6.043 23.499 9.872 1.00 46.76 ? ? ? ? ? 291 ASN A ND2 1 ATOM 2215 N N . LEU A 1 312 ? 5.669 28.767 10.592 1.00 43.88 ? ? ? ? ? 292 LEU A N 1 ATOM 2216 C CA . LEU A 1 312 ? 5.623 30.045 11.301 1.00 45.08 ? ? ? ? ? 292 LEU A CA 1 ATOM 2217 C C . LEU A 1 312 ? 4.570 30.025 12.399 1.00 46.55 ? ? ? ? ? 292 LEU A C 1 ATOM 2218 O O . LEU A 1 312 ? 3.469 29.518 12.195 1.00 46.78 ? ? ? ? ? 292 LEU A O 1 ATOM 2219 C CB . LEU A 1 312 ? 5.284 31.195 10.335 1.00 42.89 ? ? ? ? ? 292 LEU A CB 1 ATOM 2220 C CG . LEU A 1 312 ? 5.363 32.609 10.921 1.00 43.26 ? ? ? ? ? 292 LEU A CG 1 ATOM 2221 C CD1 . LEU A 1 312 ? 6.819 33.006 11.075 1.00 41.62 ? ? ? ? ? 292 LEU A CD1 1 ATOM 2222 C CD2 . LEU A 1 312 ? 4.653 33.609 10.018 1.00 43.05 ? ? ? ? ? 292 LEU A CD2 1 ATOM 2223 N N . SER A 1 313 ? 4.904 30.578 13.561 1.00 49.07 ? ? ? ? ? 293 SER A N 1 ATOM 2224 C CA . SER A 1 313 ? 3.946 30.636 14.665 1.00 52.08 ? ? ? ? ? 293 SER A CA 1 ATOM 2225 C C . SER A 1 313 ? 4.066 31.992 15.336 1.00 52.25 ? ? ? ? ? 293 SER A C 1 ATOM 2226 O O . SER A 1 313 ? 5.135 32.607 15.341 1.00 52.64 ? ? ? ? ? 293 SER A O 1 ATOM 2227 C CB . SER A 1 313 ? 4.209 29.530 15.700 1.00 52.70 ? ? ? ? ? 293 SER A CB 1 ATOM 2228 O OG . SER A 1 313 ? 5.193 29.925 16.643 1.00 55.12 ? ? ? ? ? 293 SER A OG 1 ATOM 2229 N N . GLN A 1 314 ? 2.965 32.462 15.902 1.00 52.83 ? ? ? ? ? 294 GLN A N 1 ATOM 2230 C CA . GLN A 1 314 ? 2.971 33.751 16.569 1.00 53.73 ? ? ? ? ? 294 GLN A CA 1 ATOM 2231 C C . GLN A 1 314 ? 3.859 33.693 17.801 1.00 53.60 ? ? ? ? ? 294 GLN A C 1 ATOM 2232 O O . GLN A 1 314 ? 4.547 34.654 18.131 1.00 53.57 ? ? ? ? ? 294 GLN A O 1 ATOM 2233 C CB . GLN A 1 314 ? 1.553 34.132 16.968 1.00 55.14 ? ? ? ? ? 294 GLN A CB 1 ATOM 2234 C CG . GLN A 1 314 ? 1.473 35.435 17.721 1.00 58.93 ? ? ? ? ? 294 GLN A CG 1 ATOM 2235 C CD . GLN A 1 314 ? 0.079 35.707 18.243 1.00 60.96 ? ? ? ? ? 294 GLN A CD 1 ATOM 2236 O OE1 . GLN A 1 314 ? -0.153 36.707 18.925 1.00 62.93 ? ? ? ? ? 294 GLN A OE1 1 ATOM 2237 N NE2 . GLN A 1 314 ? -0.862 34.815 17.925 1.00 61.73 ? ? ? ? ? 294 GLN A NE2 1 ATOM 2238 N N . GLU A 1 315 ? 3.844 32.549 18.474 1.00 54.27 ? ? ? ? ? 295 GLU A N 1 ATOM 2239 C CA . GLU A 1 315 ? 4.644 32.359 19.675 1.00 54.98 ? ? ? ? ? 295 GLU A CA 1 ATOM 2240 C C . GLU A 1 315 ? 6.137 32.491 19.383 1.00 54.99 ? ? ? ? ? 295 GLU A C 1 ATOM 2241 O O . GLU A 1 315 ? 6.842 33.243 20.056 1.00 55.88 ? ? ? ? ? 295 GLU A O 1 ATOM 2242 C CB . GLU A 1 315 ? 4.346 30.982 20.290 1.00 53.59 ? ? ? ? ? 295 GLU A CB 1 ATOM 2243 N N . ASN A 1 316 ? 6.610 31.777 18.365 1.00 54.95 ? ? ? ? ? 296 ASN A N 1 ATOM 2244 C CA . ASN A 1 316 ? 8.028 31.781 18.002 1.00 53.82 ? ? ? ? ? 296 ASN A CA 1 ATOM 2245 C C . ASN A 1 316 ? 8.564 32.963 17.207 1.00 53.09 ? ? ? ? ? 296 ASN A C 1 ATOM 2246 O O . ASN A 1 316 ? 9.652 33.470 17.492 1.00 52.34 ? ? ? ? ? 296 ASN A O 1 ATOM 2247 C CB . ASN A 1 316 ? 8.370 30.512 17.226 1.00 55.16 ? ? ? ? ? 296 ASN A CB 1 ATOM 2248 C CG . ASN A 1 316 ? 8.009 29.266 17.980 1.00 57.48 ? ? ? ? ? 296 ASN A CG 1 ATOM 2249 O OD1 . ASN A 1 316 ? 8.255 29.165 19.186 1.00 58.33 ? ? ? ? ? 296 ASN A OD1 1 ATOM 2250 N ND2 . ASN A 1 316 ? 7.432 28.293 17.277 1.00 58.38 ? ? ? ? ? 296 ASN A ND2 1 ATOM 2251 N N . GLU A 1 317 ? 7.825 33.389 16.193 1.00 50.76 ? ? ? ? ? 297 GLU A N 1 ATOM 2252 C CA . GLU A 1 317 ? 8.289 34.492 15.366 1.00 48.91 ? ? ? ? ? 297 GLU A CA 1 ATOM 2253 C C . GLU A 1 317 ? 7.257 35.619 15.371 1.00 47.10 ? ? ? ? ? 297 GLU A C 1 ATOM 2254 O O . GLU A 1 317 ? 6.631 35.918 14.354 1.00 47.01 ? ? ? ? ? 297 GLU A O 1 ATOM 2255 C CB . GLU A 1 317 ? 8.561 33.974 13.943 1.00 49.15 ? ? ? ? ? 297 GLU A CB 1 ATOM 2256 C CG . GLU A 1 317 ? 9.497 32.738 13.897 1.00 51.65 ? ? ? ? ? 297 GLU A CG 1 ATOM 2257 C CD . GLU A 1 317 ? 8.764 31.387 13.756 1.00 55.14 ? ? ? ? ? 297 GLU A CD 1 ATOM 2258 O OE1 . GLU A 1 317 ? 7.750 31.150 14.457 1.00 57.48 ? ? ? ? ? 297 GLU A OE1 1 ATOM 2259 O OE2 . GLU A 1 317 ? 9.213 30.543 12.942 1.00 54.82 ? ? ? ? ? 297 GLU A OE2 1 ATOM 2260 N N . PRO A 1 318 ? 7.071 36.261 16.533 1.00 45.96 ? ? ? ? ? 298 PRO A N 1 ATOM 2261 C CA . PRO A 1 318 ? 6.113 37.359 16.701 1.00 45.29 ? ? ? ? ? 298 PRO A CA 1 ATOM 2262 C C . PRO A 1 318 ? 6.302 38.564 15.785 1.00 45.72 ? ? ? ? ? 298 PRO A C 1 ATOM 2263 O O . PRO A 1 318 ? 5.324 39.208 15.386 1.00 43.23 ? ? ? ? ? 298 PRO A O 1 ATOM 2264 C CB . PRO A 1 318 ? 6.251 37.715 18.185 1.00 45.73 ? ? ? ? ? 298 PRO A CB 1 ATOM 2265 C CG . PRO A 1 318 ? 7.644 37.271 18.530 1.00 44.37 ? ? ? ? ? 298 PRO A CG 1 ATOM 2266 C CD . PRO A 1 318 ? 7.745 35.960 17.807 1.00 45.93 ? ? ? ? ? 298 PRO A CD 1 ATOM 2267 N N . ASP A 1 319 ? 7.549 38.873 15.446 1.00 45.40 ? ? ? ? ? 299 ASP A N 1 ATOM 2268 C CA . ASP A 1 319 ? 7.820 40.013 14.577 1.00 46.44 ? ? ? ? ? 299 ASP A CA 1 ATOM 2269 C C . ASP A 1 319 ? 7.347 39.722 13.163 1.00 43.66 ? ? ? ? ? 299 ASP A C 1 ATOM 2270 O O . ASP A 1 319 ? 6.672 40.549 12.548 1.00 45.28 ? ? ? ? ? 299 ASP A O 1 ATOM 2271 C CB . ASP A 1 319 ? 9.316 40.326 14.572 1.00 50.46 ? ? ? ? ? 299 ASP A CB 1 ATOM 2272 C CG . ASP A 1 319 ? 9.858 40.531 15.961 1.00 54.87 ? ? ? ? ? 299 ASP A CG 1 ATOM 2273 O OD1 . ASP A 1 319 ? 9.432 41.501 16.625 1.00 56.57 ? ? ? ? ? 299 ASP A OD1 1 ATOM 2274 O OD2 . ASP A 1 319 ? 10.699 39.713 16.395 1.00 58.93 ? ? ? ? ? 299 ASP A OD2 1 ATOM 2275 N N . ILE A 1 320 ? 7.705 38.544 12.660 1.00 41.52 ? ? ? ? ? 300 ILE A N 1 ATOM 2276 C CA . ILE A 1 320 ? 7.324 38.114 11.316 1.00 40.91 ? ? ? ? ? 300 ILE A CA 1 ATOM 2277 C C . ILE A 1 320 ? 5.821 37.865 11.216 1.00 38.62 ? ? ? ? ? 300 ILE A C 1 ATOM 2278 O O . ILE A 1 320 ? 5.168 38.313 10.271 1.00 36.59 ? ? ? ? ? 300 ILE A O 1 ATOM 2279 C CB . ILE A 1 320 ? 8.058 36.825 10.923 1.00 41.27 ? ? ? ? ? 300 ILE A CB 1 ATOM 2280 C CG1 . ILE A 1 320 ? 9.564 37.092 10.848 1.00 42.53 ? ? ? ? ? 300 ILE A CG1 1 ATOM 2281 C CG2 . ILE A 1 320 ? 7.536 36.305 9.585 1.00 42.17 ? ? ? ? ? 300 ILE A CG2 1 ATOM 2282 C CD1 . ILE A 1 320 ? 10.369 35.879 10.465 1.00 43.80 ? ? ? ? ? 300 ILE A CD1 1 ATOM 2283 N N . TYR A 1 321 ? 5.278 37.152 12.196 1.00 37.29 ? ? ? ? ? 301 TYR A N 1 ATOM 2284 C CA . TYR A 1 321 ? 3.848 36.860 12.207 1.00 38.00 ? ? ? ? ? 301 TYR A CA 1 ATOM 2285 C C . TYR A 1 321 ? 3.072 38.165 12.286 1.00 34.85 ? ? ? ? ? 301 TYR A C 1 ATOM 2286 O O . TYR A 1 321 ? 2.111 38.373 11.544 1.00 35.98 ? ? ? ? ? 301 TYR A O 1 ATOM 2287 C CB . TYR A 1 321 ? 3.486 35.965 13.400 1.00 40.25 ? ? ? ? ? 301 TYR A CB 1 ATOM 2288 C CG . TYR A 1 321 ? 2.073 35.411 13.327 1.00 42.49 ? ? ? ? ? 301 TYR A CG 1 ATOM 2289 C CD1 . TYR A 1 321 ? 0.975 36.176 13.726 1.00 44.44 ? ? ? ? ? 301 TYR A CD1 1 ATOM 2290 C CD2 . TYR A 1 321 ? 1.836 34.131 12.827 1.00 43.40 ? ? ? ? ? 301 TYR A CD2 1 ATOM 2291 C CE1 . TYR A 1 321 ? -0.337 35.671 13.628 1.00 45.71 ? ? ? ? ? 301 TYR A CE1 1 ATOM 2292 C CE2 . TYR A 1 321 ? 0.538 33.620 12.723 1.00 45.26 ? ? ? ? ? 301 TYR A CE2 1 ATOM 2293 C CZ . TYR A 1 321 ? -0.541 34.395 13.125 1.00 45.40 ? ? ? ? ? 301 TYR A CZ 1 ATOM 2294 O OH . TYR A 1 321 ? -1.821 33.896 13.009 1.00 47.51 ? ? ? ? ? 301 TYR A OH 1 ATOM 2295 N N . GLY A 1 322 ? 3.502 39.050 13.178 1.00 33.23 ? ? ? ? ? 302 GLY A N 1 ATOM 2296 C CA . GLY A 1 322 ? 2.834 40.329 13.334 1.00 32.05 ? ? ? ? ? 302 GLY A CA 1 ATOM 2297 C C . GLY A 1 322 ? 2.854 41.195 12.088 1.00 32.86 ? ? ? ? ? 302 GLY A C 1 ATOM 2298 O O . GLY A 1 322 ? 2.003 42.065 11.912 1.00 31.97 ? ? ? ? ? 302 GLY A O 1 ATOM 2299 N N . ALA A 1 323 ? 3.831 40.961 11.214 1.00 30.92 ? ? ? ? ? 303 ALA A N 1 ATOM 2300 C CA . ALA A 1 323 ? 3.966 41.732 9.983 1.00 29.47 ? ? ? ? ? 303 ALA A CA 1 ATOM 2301 C C . ALA A 1 323 ? 3.015 41.264 8.887 1.00 28.59 ? ? ? ? ? 303 ALA A C 1 ATOM 2302 O O . ALA A 1 323 ? 2.854 41.952 7.875 1.00 29.41 ? ? ? ? ? 303 ALA A O 1 ATOM 2303 C CB . ALA A 1 323 ? 5.412 41.644 9.456 1.00 28.02 ? ? ? ? ? 303 ALA A CB 1 ATOM 2304 N N . ILE A 1 324 ? 2.412 40.092 9.067 1.00 28.68 ? ? ? ? ? 304 ILE A N 1 ATOM 2305 C CA . ILE A 1 324 ? 1.500 39.570 8.050 1.00 30.64 ? ? ? ? ? 304 ILE A CA 1 ATOM 2306 C C . ILE A 1 324 ? 0.118 40.195 8.238 1.00 31.10 ? ? ? ? ? 304 ILE A C 1 ATOM 2307 O O . ILE A 1 324 ? -0.671 39.753 9.067 1.00 32.07 ? ? ? ? ? 304 ILE A O 1 ATOM 2308 C CB . ILE A 1 324 ? 1.407 38.027 8.120 1.00 30.68 ? ? ? ? ? 304 ILE A CB 1 ATOM 2309 C CG1 . ILE A 1 324 ? 2.831 37.433 8.054 1.00 29.75 ? ? ? ? ? 304 ILE A CG1 1 ATOM 2310 C CG2 . ILE A 1 324 ? 0.547 37.490 6.957 1.00 28.91 ? ? ? ? ? 304 ILE A CG2 1 ATOM 2311 C CD1 . ILE A 1 324 ? 2.886 35.912 8.037 1.00 29.19 ? ? ? ? ? 304 ILE A CD1 1 ATOM 2312 N N . ARG A 1 325 ? -0.136 41.251 7.476 1.00 31.73 ? ? ? ? ? 305 ARG A N 1 ATOM 2313 C CA . ARG A 1 325 ? -1.402 41.965 7.523 1.00 31.54 ? ? ? ? ? 305 ARG A CA 1 ATOM 2314 C C . ARG A 1 325 ? -1.531 42.668 6.178 1.00 31.10 ? ? ? ? ? 305 ARG A C 1 ATOM 2315 O O . ARG A 1 325 ? -0.667 42.501 5.313 1.00 30.70 ? ? ? ? ? 305 ARG A O 1 ATOM 2316 C CB . ARG A 1 325 ? -1.418 42.968 8.691 1.00 33.20 ? ? ? ? ? 305 ARG A CB 1 ATOM 2317 C CG . ARG A 1 325 ? -0.238 43.933 8.747 1.00 35.77 ? ? ? ? ? 305 ARG A CG 1 ATOM 2318 C CD . ARG A 1 325 ? -0.187 44.620 10.108 1.00 37.32 ? ? ? ? ? 305 ARG A CD 1 ATOM 2319 N NE . ARG A 1 325 ? 0.998 45.462 10.290 1.00 40.52 ? ? ? ? ? 305 ARG A NE 1 ATOM 2320 C CZ . ARG A 1 325 ? 0.982 46.791 10.289 1.00 42.73 ? ? ? ? ? 305 ARG A CZ 1 ATOM 2321 N NH1 . ARG A 1 325 ? -0.157 47.452 10.108 1.00 45.17 ? ? ? ? ? 305 ARG A NH1 1 ATOM 2322 N NH2 . ARG A 1 325 ? 2.101 47.465 10.504 1.00 42.45 ? ? ? ? ? 305 ARG A NH2 1 ATOM 2323 N N . ARG A 1 326 ? -2.599 43.438 5.986 1.00 28.10 ? ? ? ? ? 306 ARG A N 1 ATOM 2324 C CA . ARG A 1 326 ? -2.798 44.108 4.711 1.00 26.59 ? ? ? ? ? 306 ARG A CA 1 ATOM 2325 C C . ARG A 1 326 ? -1.507 44.807 4.306 1.00 26.26 ? ? ? ? ? 306 ARG A C 1 ATOM 2326 O O . ARG A 1 326 ? -0.909 45.519 5.102 1.00 25.07 ? ? ? ? ? 306 ARG A O 1 ATOM 2327 C CB . ARG A 1 326 ? -3.952 45.132 4.782 1.00 29.85 ? ? ? ? ? 306 ARG A CB 1 ATOM 2328 C CG . ARG A 1 326 ? -4.350 45.741 3.424 1.00 28.36 ? ? ? ? ? 306 ARG A CG 1 ATOM 2329 C CD . ARG A 1 326 ? -4.888 44.697 2.437 1.00 30.72 ? ? ? ? ? 306 ARG A CD 1 ATOM 2330 N NE . ARG A 1 326 ? -6.119 44.066 2.919 1.00 32.50 ? ? ? ? ? 306 ARG A NE 1 ATOM 2331 C CZ . ARG A 1 326 ? -7.346 44.567 2.751 1.00 32.55 ? ? ? ? ? 306 ARG A CZ 1 ATOM 2332 N NH1 . ARG A 1 326 ? -7.532 45.709 2.096 1.00 31.16 ? ? ? ? ? 306 ARG A NH1 1 ATOM 2333 N NH2 . ARG A 1 326 ? -8.387 43.935 3.272 1.00 32.30 ? ? ? ? ? 306 ARG A NH2 1 ATOM 2334 N N . ASP A 1 327 ? -1.120 44.560 3.060 1.00 25.53 ? ? ? ? ? 307 ASP A N 1 ATOM 2335 C CA . ASP A 1 327 ? 0.070 45.080 2.389 1.00 28.15 ? ? ? ? ? 307 ASP A CA 1 ATOM 2336 C C . ASP A 1 327 ? 1.232 44.075 2.393 1.00 27.47 ? ? ? ? ? 307 ASP A C 1 ATOM 2337 O O . ASP A 1 327 ? 2.192 44.233 1.643 1.00 27.67 ? ? ? ? ? 307 ASP A O 1 ATOM 2338 C CB . ASP A 1 327 ? 0.489 46.447 2.944 1.00 28.42 ? ? ? ? ? 307 ASP A CB 1 ATOM 2339 C CG . ASP A 1 327 ? -0.552 47.530 2.659 1.00 32.05 ? ? ? ? ? 307 ASP A CG 1 ATOM 2340 O OD1 . ASP A 1 327 ? -1.406 47.323 1.754 1.00 30.21 ? ? ? ? ? 307 ASP A OD1 1 ATOM 2341 O OD2 . ASP A 1 327 ? -0.507 48.582 3.332 1.00 30.88 ? ? ? ? ? 307 ASP A OD2 1 ATOM 2342 N N . ALA A 1 328 ? 1.149 43.047 3.231 1.00 27.07 ? ? ? ? ? 308 ALA A N 1 ATOM 2343 C CA . ALA A 1 328 ? 2.158 41.992 3.195 1.00 26.14 ? ? ? ? ? 308 ALA A CA 1 ATOM 2344 C C . ALA A 1 328 ? 1.681 41.178 1.989 1.00 27.22 ? ? ? ? ? 308 ALA A C 1 ATOM 2345 O O . ALA A 1 328 ? 0.530 41.324 1.555 1.00 26.81 ? ? ? ? ? 308 ALA A O 1 ATOM 2346 C CB . ALA A 1 328 ? 2.098 41.124 4.468 1.00 26.25 ? ? ? ? ? 308 ALA A CB 1 ATOM 2347 N N . LEU A 1 329 ? 2.541 40.341 1.426 1.00 26.04 ? ? ? ? ? 309 LEU A N 1 ATOM 2348 C CA . LEU A 1 329 ? 2.127 39.521 0.301 1.00 25.60 ? ? ? ? ? 309 LEU A CA 1 ATOM 2349 C C . LEU A 1 329 ? 2.615 38.109 0.577 1.00 28.00 ? ? ? ? ? 309 LEU A C 1 ATOM 2350 O O . LEU A 1 329 ? 3.825 37.864 0.591 1.00 26.15 ? ? ? ? ? 309 LEU A O 1 ATOM 2351 C CB . LEU A 1 329 ? 2.736 40.043 -0.995 1.00 25.19 ? ? ? ? ? 309 LEU A CB 1 ATOM 2352 C CG . LEU A 1 329 ? 2.384 39.243 -2.248 1.00 27.29 ? ? ? ? ? 309 LEU A CG 1 ATOM 2353 C CD1 . LEU A 1 329 ? 0.859 39.298 -2.484 1.00 29.02 ? ? ? ? ? 309 LEU A CD1 1 ATOM 2354 C CD2 . LEU A 1 329 ? 3.138 39.830 -3.441 1.00 28.78 ? ? ? ? ? 309 LEU A CD2 1 ATOM 2355 N N . LEU A 1 330 ? 1.678 37.191 0.818 1.00 27.14 ? ? ? ? ? 310 LEU A N 1 ATOM 2356 C CA . LEU A 1 330 ? 2.024 35.794 1.097 1.00 27.84 ? ? ? ? ? 310 LEU A CA 1 ATOM 2357 C C . LEU A 1 330 ? 2.246 35.047 -0.216 1.00 28.80 ? ? ? ? ? 310 LEU A C 1 ATOM 2358 O O . LEU A 1 330 ? 1.591 35.330 -1.223 1.00 26.74 ? ? ? ? ? 310 LEU A O 1 ATOM 2359 C CB . LEU A 1 330 ? 0.917 35.129 1.919 1.00 29.24 ? ? ? ? ? 310 LEU A CB 1 ATOM 2360 C CG . LEU A 1 330 ? 0.816 35.623 3.360 1.00 30.60 ? ? ? ? ? 310 LEU A CG 1 ATOM 2361 C CD1 . LEU A 1 330 ? -0.633 35.490 3.848 1.00 29.03 ? ? ? ? ? 310 LEU A CD1 1 ATOM 2362 C CD2 . LEU A 1 330 ? 1.801 34.827 4.253 1.00 29.02 ? ? ? ? ? 310 LEU A CD2 1 ATOM 2363 N N . GLU A 1 331 ? 3.155 34.078 -0.196 1.00 26.55 ? ? ? ? ? 311 GLU A N 1 ATOM 2364 C CA . GLU A 1 331 ? 3.513 33.355 -1.408 1.00 28.08 ? ? ? ? ? 311 GLU A CA 1 ATOM 2365 C C . GLU A 1 331 ? 3.583 31.847 -1.178 1.00 29.11 ? ? ? ? ? 311 GLU A C 1 ATOM 2366 O O . GLU A 1 331 ? 4.350 31.372 -0.337 1.00 28.94 ? ? ? ? ? 311 GLU A O 1 ATOM 2367 C CB . GLU A 1 331 ? 4.871 33.902 -1.882 1.00 29.13 ? ? ? ? ? 311 GLU A CB 1 ATOM 2368 C CG . GLU A 1 331 ? 5.349 33.494 -3.245 1.00 32.84 ? ? ? ? ? 311 GLU A CG 1 ATOM 2369 C CD . GLU A 1 331 ? 6.757 34.030 -3.530 1.00 33.95 ? ? ? ? ? 311 GLU A CD 1 ATOM 2370 O OE1 . GLU A 1 331 ? 7.686 33.692 -2.760 1.00 31.60 ? ? ? ? ? 311 GLU A OE1 1 ATOM 2371 O OE2 . GLU A 1 331 ? 6.935 34.787 -4.515 1.00 38.40 ? ? ? ? ? 311 GLU A OE2 1 ATOM 2372 N N . ASN A 1 332 ? 2.762 31.116 -1.930 1.00 29.02 ? ? ? ? ? 312 ASN A N 1 ATOM 2373 C CA . ASN A 1 332 ? 2.682 29.662 -1.886 1.00 30.49 ? ? ? ? ? 312 ASN A CA 1 ATOM 2374 C C . ASN A 1 332 ? 2.215 29.024 -0.579 1.00 30.97 ? ? ? ? ? 312 ASN A C 1 ATOM 2375 O O . ASN A 1 332 ? 2.408 27.823 -0.362 1.00 32.07 ? ? ? ? ? 312 ASN A O 1 ATOM 2376 C CB . ASN A 1 332 ? 4.017 29.054 -2.339 1.00 30.09 ? ? ? ? ? 312 ASN A CB 1 ATOM 2377 C CG . ASN A 1 332 ? 4.345 29.395 -3.786 1.00 31.19 ? ? ? ? ? 312 ASN A CG 1 ATOM 2378 O OD1 . ASN A 1 332 ? 3.514 29.193 -4.684 1.00 30.74 ? ? ? ? ? 312 ASN A OD1 1 ATOM 2379 N ND2 . ASN A 1 332 ? 5.555 29.907 -4.026 1.00 29.17 ? ? ? ? ? 312 ASN A ND2 1 ATOM 2380 N N . VAL A 1 333 ? 1.577 29.810 0.285 1.00 30.12 ? ? ? ? ? 313 VAL A N 1 ATOM 2381 C CA . VAL A 1 333 ? 1.068 29.260 1.538 1.00 32.54 ? ? ? ? ? 313 VAL A CA 1 ATOM 2382 C C . VAL A 1 333 ? -0.245 28.555 1.235 1.00 32.98 ? ? ? ? ? 313 VAL A C 1 ATOM 2383 O O . VAL A 1 333 ? -0.888 28.840 0.230 1.00 32.21 ? ? ? ? ? 313 VAL A O 1 ATOM 2384 C CB . VAL A 1 333 ? 0.798 30.353 2.598 1.00 33.10 ? ? ? ? ? 313 VAL A CB 1 ATOM 2385 C CG1 . VAL A 1 333 ? 2.095 31.074 2.944 1.00 35.04 ? ? ? ? ? 313 VAL A CG1 1 ATOM 2386 C CG2 . VAL A 1 333 ? -0.250 31.343 2.088 1.00 33.03 ? ? ? ? ? 313 VAL A CG2 1 ATOM 2387 N N . VAL A 1 334 ? -0.637 27.626 2.096 1.00 33.35 ? ? ? ? ? 314 VAL A N 1 ATOM 2388 C CA . VAL A 1 334 ? -1.889 26.904 1.896 1.00 34.14 ? ? ? ? ? 314 VAL A CA 1 ATOM 2389 C C . VAL A 1 334 ? -2.974 27.661 2.642 1.00 34.16 ? ? ? ? ? 314 VAL A C 1 ATOM 2390 O O . VAL A 1 334 ? -2.825 27.958 3.829 1.00 33.17 ? ? ? ? ? 314 VAL A O 1 ATOM 2391 C CB . VAL A 1 334 ? -1.799 25.470 2.447 1.00 35.01 ? ? ? ? ? 314 VAL A CB 1 ATOM 2392 C CG1 . VAL A 1 334 ? -3.172 24.792 2.382 1.00 38.64 ? ? ? ? ? 314 VAL A CG1 1 ATOM 2393 C CG2 . VAL A 1 334 ? -0.780 24.686 1.650 1.00 36.56 ? ? ? ? ? 314 VAL A CG2 1 ATOM 2394 N N . VAL A 1 335 ? -4.047 28.000 1.931 1.00 35.18 ? ? ? ? ? 315 VAL A N 1 ATOM 2395 C CA . VAL A 1 335 ? -5.166 28.725 2.523 1.00 34.45 ? ? ? ? ? 315 VAL A CA 1 ATOM 2396 C C . VAL A 1 335 ? -6.338 27.760 2.638 1.00 35.04 ? ? ? ? ? 315 VAL A C 1 ATOM 2397 O O . VAL A 1 335 ? -6.732 27.136 1.654 1.00 34.49 ? ? ? ? ? 315 VAL A O 1 ATOM 2398 C CB . VAL A 1 335 ? -5.581 29.926 1.647 1.00 34.69 ? ? ? ? ? 315 VAL A CB 1 ATOM 2399 C CG1 . VAL A 1 335 ? -6.711 30.707 2.327 1.00 32.45 ? ? ? ? ? 315 VAL A CG1 1 ATOM 2400 C CG2 . VAL A 1 335 ? -4.370 30.834 1.409 1.00 33.84 ? ? ? ? ? 315 VAL A CG2 1 ATOM 2401 N N . ARG A 1 336 ? -6.877 27.629 3.844 1.00 35.92 ? ? ? ? ? 316 ARG A N 1 ATOM 2402 C CA . ARG A 1 336 ? -8.001 26.727 4.080 1.00 36.59 ? ? ? ? ? 316 ARG A CA 1 ATOM 2403 C C . ARG A 1 336 ? -9.284 27.283 3.474 1.00 36.95 ? ? ? ? ? 316 ARG A C 1 ATOM 2404 O O . ARG A 1 336 ? -9.326 28.431 3.024 1.00 35.10 ? ? ? ? ? 316 ARG A O 1 ATOM 2405 C CB . ARG A 1 336 ? -8.201 26.508 5.576 1.00 37.85 ? ? ? ? ? 316 ARG A CB 1 ATOM 2406 C CG . ARG A 1 336 ? -6.946 26.074 6.320 1.00 38.52 ? ? ? ? ? 316 ARG A CG 1 ATOM 2407 C CD . ARG A 1 336 ? -7.305 25.632 7.729 1.00 40.18 ? ? ? ? ? 316 ARG A CD 1 ATOM 2408 N NE . ARG A 1 336 ? -6.161 25.164 8.512 1.00 39.42 ? ? ? ? ? 316 ARG A NE 1 ATOM 2409 C CZ . ARG A 1 336 ? -5.366 25.948 9.233 1.00 41.47 ? ? ? ? ? 316 ARG A CZ 1 ATOM 2410 N NH1 . ARG A 1 336 ? -5.576 27.260 9.282 1.00 40.92 ? ? ? ? ? 316 ARG A NH1 1 ATOM 2411 N NH2 . ARG A 1 336 ? -4.366 25.415 9.924 1.00 41.75 ? ? ? ? ? 316 ARG A NH2 1 ATOM 2412 N N . ALA A 1 337 ? -10.331 26.465 3.475 1.00 36.88 ? ? ? ? ? 317 ALA A N 1 ATOM 2413 C CA . ALA A 1 337 ? -11.619 26.864 2.917 1.00 38.19 ? ? ? ? ? 317 ALA A CA 1 ATOM 2414 C C . ALA A 1 337 ? -12.191 28.120 3.575 1.00 37.13 ? ? ? ? ? 317 ALA A C 1 ATOM 2415 O O . ALA A 1 337 ? -12.917 28.885 2.938 1.00 38.52 ? ? ? ? ? 317 ALA A O 1 ATOM 2416 C CB . ALA A 1 337 ? -12.616 25.702 3.038 1.00 39.03 ? ? ? ? ? 317 ALA A CB 1 ATOM 2417 N N . ASP A 1 338 ? -11.870 28.339 4.847 1.00 36.87 ? ? ? ? ? 318 ASP A N 1 ATOM 2418 C CA . ASP A 1 338 ? -12.379 29.520 5.541 1.00 36.78 ? ? ? ? ? 318 ASP A CA 1 ATOM 2419 C C . ASP A 1 338 ? -11.488 30.745 5.355 1.00 37.18 ? ? ? ? ? 318 ASP A C 1 ATOM 2420 O O . ASP A 1 338 ? -11.755 31.800 5.929 1.00 35.07 ? ? ? ? ? 318 ASP A O 1 ATOM 2421 C CB . ASP A 1 338 ? -12.553 29.229 7.033 1.00 38.68 ? ? ? ? ? 318 ASP A CB 1 ATOM 2422 C CG . ASP A 1 338 ? -11.236 29.016 7.745 1.00 41.13 ? ? ? ? ? 318 ASP A CG 1 ATOM 2423 O OD1 . ASP A 1 338 ? -10.201 28.847 7.063 1.00 43.56 ? ? ? ? ? 318 ASP A OD1 1 ATOM 2424 O OD2 . ASP A 1 338 ? -11.244 29.006 8.995 1.00 41.54 ? ? ? ? ? 318 ASP A OD2 1 ATOM 2425 N N . GLY A 1 339 ? -10.430 30.608 4.559 1.00 36.06 ? ? ? ? ? 319 GLY A N 1 ATOM 2426 C CA . GLY A 1 339 ? -9.539 31.737 4.325 1.00 35.93 ? ? ? ? ? 319 GLY A CA 1 ATOM 2427 C C . GLY A 1 339 ? -8.358 31.870 5.281 1.00 34.81 ? ? ? ? ? 319 GLY A C 1 ATOM 2428 O O . GLY A 1 339 ? -7.509 32.748 5.100 1.00 35.53 ? ? ? ? ? 319 GLY A O 1 ATOM 2429 N N . SER A 1 340 ? -8.290 31.016 6.297 1.00 35.03 ? ? ? ? ? 320 SER A N 1 ATOM 2430 C CA . SER A 1 340 ? -7.185 31.075 7.251 1.00 34.54 ? ? ? ? ? 320 SER A CA 1 ATOM 2431 C C . SER A 1 340 ? -5.952 30.421 6.633 1.00 34.00 ? ? ? ? ? 320 SER A C 1 ATOM 2432 O O . SER A 1 340 ? -6.063 29.661 5.677 1.00 35.26 ? ? ? ? ? 320 SER A O 1 ATOM 2433 C CB . SER A 1 340 ? -7.557 30.350 8.545 1.00 35.23 ? ? ? ? ? 320 SER A CB 1 ATOM 2434 O OG . SER A 1 340 ? -7.837 28.992 8.289 1.00 34.99 ? ? ? ? ? 320 SER A OG 1 ATOM 2435 N N . VAL A 1 341 ? -4.778 30.699 7.189 1.00 35.00 ? ? ? ? ? 321 VAL A N 1 ATOM 2436 C CA . VAL A 1 341 ? -3.547 30.136 6.642 1.00 36.08 ? ? ? ? ? 321 VAL A CA 1 ATOM 2437 C C . VAL A 1 341 ? -2.966 28.981 7.459 1.00 36.96 ? ? ? ? ? 321 VAL A C 1 ATOM 2438 O O . VAL A 1 341 ? -2.749 29.117 8.662 1.00 38.08 ? ? ? ? ? 321 VAL A O 1 ATOM 2439 C CB . VAL A 1 341 ? -2.440 31.234 6.516 1.00 35.63 ? ? ? ? ? 321 VAL A CB 1 ATOM 2440 C CG1 . VAL A 1 341 ? -1.172 30.645 5.897 1.00 35.15 ? ? ? ? ? 321 VAL A CG1 1 ATOM 2441 C CG2 . VAL A 1 341 ? -2.938 32.385 5.646 1.00 36.10 ? ? ? ? ? 321 VAL A CG2 1 ATOM 2442 N N . ASP A 1 342 ? -2.721 27.846 6.809 1.00 37.29 ? ? ? ? ? 322 ASP A N 1 ATOM 2443 C CA . ASP A 1 342 ? -2.092 26.721 7.501 1.00 37.63 ? ? ? ? ? 322 ASP A CA 1 ATOM 2444 C C . ASP A 1 342 ? -0.598 26.872 7.198 1.00 36.96 ? ? ? ? ? 322 ASP A C 1 ATOM 2445 O O . ASP A 1 342 ? -0.119 26.378 6.178 1.00 36.95 ? ? ? ? ? 322 ASP A O 1 ATOM 2446 C CB . ASP A 1 342 ? -2.585 25.377 6.959 1.00 39.02 ? ? ? ? ? 322 ASP A CB 1 ATOM 2447 C CG . ASP A 1 342 ? -1.970 24.188 7.699 1.00 39.34 ? ? ? ? ? 322 ASP A CG 1 ATOM 2448 O OD1 . ASP A 1 342 ? -0.979 24.381 8.434 1.00 39.43 ? ? ? ? ? 322 ASP A OD1 1 ATOM 2449 O OD2 . ASP A 1 342 ? -2.473 23.062 7.536 1.00 40.74 ? ? ? ? ? 322 ASP A OD2 1 ATOM 2450 N N . PHE A 1 343 ? 0.120 27.575 8.068 1.00 36.03 ? ? ? ? ? 323 PHE A N 1 ATOM 2451 C CA . PHE A 1 343 ? 1.550 27.808 7.878 1.00 37.81 ? ? ? ? ? 323 PHE A CA 1 ATOM 2452 C C . PHE A 1 343 ? 2.418 26.553 7.927 1.00 39.98 ? ? ? ? ? 323 PHE A C 1 ATOM 2453 O O . PHE A 1 343 ? 3.571 26.591 7.513 1.00 37.15 ? ? ? ? ? 323 PHE A O 1 ATOM 2454 C CB . PHE A 1 343 ? 2.066 28.808 8.916 1.00 38.76 ? ? ? ? ? 323 PHE A CB 1 ATOM 2455 C CG . PHE A 1 343 ? 1.704 30.240 8.614 1.00 40.32 ? ? ? ? ? 323 PHE A CG 1 ATOM 2456 C CD1 . PHE A 1 343 ? 2.298 30.912 7.547 1.00 39.21 ? ? ? ? ? 323 PHE A CD1 1 ATOM 2457 C CD2 . PHE A 1 343 ? 0.750 30.908 9.381 1.00 40.07 ? ? ? ? ? 323 PHE A CD2 1 ATOM 2458 C CE1 . PHE A 1 343 ? 1.946 32.233 7.246 1.00 39.52 ? ? ? ? ? 323 PHE A CE1 1 ATOM 2459 C CE2 . PHE A 1 343 ? 0.391 32.230 9.089 1.00 40.17 ? ? ? ? ? 323 PHE A CE2 1 ATOM 2460 C CZ . PHE A 1 343 ? 0.986 32.892 8.023 1.00 37.94 ? ? ? ? ? 323 PHE A CZ 1 ATOM 2461 N N . ASP A 1 344 ? 1.876 25.448 8.430 1.00 41.17 ? ? ? ? ? 324 ASP A N 1 ATOM 2462 C CA . ASP A 1 344 ? 2.657 24.218 8.512 1.00 43.54 ? ? ? ? ? 324 ASP A CA 1 ATOM 2463 C C . ASP A 1 344 ? 2.549 23.375 7.251 1.00 44.38 ? ? ? ? ? 324 ASP A C 1 ATOM 2464 O O . ASP A 1 344 ? 3.288 22.401 7.090 1.00 45.61 ? ? ? ? ? 324 ASP A O 1 ATOM 2465 C CB . ASP A 1 344 ? 2.217 23.364 9.707 1.00 45.70 ? ? ? ? ? 324 ASP A CB 1 ATOM 2466 C CG . ASP A 1 344 ? 2.471 24.042 11.043 1.00 47.84 ? ? ? ? ? 324 ASP A CG 1 ATOM 2467 O OD1 . ASP A 1 344 ? 3.462 24.793 11.167 1.00 48.47 ? ? ? ? ? 324 ASP A OD1 1 ATOM 2468 O OD2 . ASP A 1 344 ? 1.680 23.801 11.979 1.00 50.12 ? ? ? ? ? 324 ASP A OD2 1 ATOM 2469 N N . ASP A 1 345 ? 1.637 23.741 6.357 1.00 43.54 ? ? ? ? ? 325 ASP A N 1 ATOM 2470 C CA . ASP A 1 345 ? 1.448 22.974 5.129 1.00 43.28 ? ? ? ? ? 325 ASP A CA 1 ATOM 2471 C C . ASP A 1 345 ? 2.422 23.361 4.011 1.00 43.01 ? ? ? ? ? 325 ASP A C 1 ATOM 2472 O O . ASP A 1 345 ? 2.321 24.449 3.427 1.00 41.70 ? ? ? ? ? 325 ASP A O 1 ATOM 2473 C CB . ASP A 1 345 ? 0.007 23.125 4.626 1.00 43.00 ? ? ? ? ? 325 ASP A CB 1 ATOM 2474 C CG . ASP A 1 345 ? -0.376 22.052 3.618 1.00 43.03 ? ? ? ? ? 325 ASP A CG 1 ATOM 2475 O OD1 . ASP A 1 345 ? 0.497 21.637 2.826 1.00 42.68 ? ? ? ? ? 325 ASP A OD1 1 ATOM 2476 O OD2 . ASP A 1 345 ? -1.554 21.628 3.604 1.00 42.70 ? ? ? ? ? 325 ASP A OD2 1 ATOM 2477 N N . GLY A 1 346 ? 3.355 22.455 3.715 1.00 42.06 ? ? ? ? ? 326 GLY A N 1 ATOM 2478 C CA . GLY A 1 346 ? 4.333 22.692 2.665 1.00 42.24 ? ? ? ? ? 326 GLY A CA 1 ATOM 2479 C C . GLY A 1 346 ? 4.021 21.957 1.368 1.00 43.18 ? ? ? ? ? 326 GLY A C 1 ATOM 2480 O O . GLY A 1 346 ? 4.923 21.711 0.560 1.00 42.50 ? ? ? ? ? 326 GLY A O 1 ATOM 2481 N N . SER A 1 347 ? 2.751 21.609 1.155 1.00 42.49 ? ? ? ? ? 327 SER A N 1 ATOM 2482 C CA . SER A 1 347 ? 2.351 20.890 -0.056 1.00 42.60 ? ? ? ? ? 327 SER A CA 1 ATOM 2483 C C . SER A 1 347 ? 2.785 21.588 -1.339 1.00 43.00 ? ? ? ? ? 327 SER A C 1 ATOM 2484 O O . SER A 1 347 ? 3.240 20.934 -2.282 1.00 42.67 ? ? ? ? ? 327 SER A O 1 ATOM 2485 C CB . SER A 1 347 ? 0.835 20.690 -0.086 1.00 43.77 ? ? ? ? ? 327 SER A CB 1 ATOM 2486 O OG . SER A 1 347 ? 0.434 19.806 0.941 1.00 49.63 ? ? ? ? ? 327 SER A OG 1 ATOM 2487 N N . LYS A 1 348 ? 2.637 22.909 -1.389 1.00 41.23 ? ? ? ? ? 328 LYS A N 1 ATOM 2488 C CA . LYS A 1 348 ? 3.043 23.662 -2.574 1.00 39.47 ? ? ? ? ? 328 LYS A CA 1 ATOM 2489 C C . LYS A 1 348 ? 4.567 23.722 -2.626 1.00 38.72 ? ? ? ? ? 328 LYS A C 1 ATOM 2490 O O . LYS A 1 348 ? 5.179 23.521 -3.681 1.00 37.10 ? ? ? ? ? 328 LYS A O 1 ATOM 2491 C CB . LYS A 1 348 ? 2.456 25.075 -2.530 1.00 40.70 ? ? ? ? ? 328 LYS A CB 1 ATOM 2492 C CG . LYS A 1 348 ? 0.930 25.083 -2.632 1.00 41.38 ? ? ? ? ? 328 LYS A CG 1 ATOM 2493 C CD . LYS A 1 348 ? 0.334 26.457 -2.341 1.00 40.75 ? ? ? ? ? 328 LYS A CD 1 ATOM 2494 C CE . LYS A 1 348 ? -1.178 26.443 -2.575 1.00 42.05 ? ? ? ? ? 328 LYS A CE 1 ATOM 2495 N NZ . LYS A 1 348 ? -1.834 27.711 -2.171 1.00 37.15 ? ? ? ? ? 328 LYS A NZ 1 ATOM 2496 N N . THR A 1 349 ? 5.167 23.987 -1.470 1.00 37.50 ? ? ? ? ? 329 THR A N 1 ATOM 2497 C CA . THR A 1 349 ? 6.614 24.062 -1.340 1.00 36.40 ? ? ? ? ? 329 THR A CA 1 ATOM 2498 C C . THR A 1 349 ? 6.975 24.280 0.117 1.00 37.36 ? ? ? ? ? 329 THR A C 1 ATOM 2499 O O . THR A 1 349 ? 6.166 24.785 0.895 1.00 37.63 ? ? ? ? ? 329 THR A O 1 ATOM 2500 C CB . THR A 1 349 ? 7.209 25.251 -2.129 1.00 36.10 ? ? ? ? ? 329 THR A CB 1 ATOM 2501 O OG1 . THR A 1 349 ? 8.628 25.285 -1.941 1.00 34.93 ? ? ? ? ? 329 THR A OG1 1 ATOM 2502 C CG2 . THR A 1 349 ? 6.634 26.563 -1.627 1.00 32.02 ? ? ? ? ? 329 THR A CG2 1 ATOM 2503 N N . GLU A 1 350 ? 8.186 23.893 0.491 1.00 35.68 ? ? ? ? ? 330 GLU A N 1 ATOM 2504 C CA . GLU A 1 350 ? 8.639 24.135 1.851 1.00 36.70 ? ? ? ? ? 330 GLU A CA 1 ATOM 2505 C C . GLU A 1 350 ? 9.100 25.603 1.914 1.00 35.29 ? ? ? ? ? 330 GLU A C 1 ATOM 2506 O O . GLU A 1 350 ? 9.208 26.189 2.993 1.00 34.48 ? ? ? ? ? 330 GLU A O 1 ATOM 2507 C CB . GLU A 1 350 ? 9.805 23.204 2.202 1.00 39.36 ? ? ? ? ? 330 GLU A CB 1 ATOM 2508 C CG . GLU A 1 350 ? 9.374 21.788 2.560 1.00 43.74 ? ? ? ? ? 330 GLU A CG 1 ATOM 2509 C CD . GLU A 1 350 ? 8.717 21.712 3.931 1.00 46.20 ? ? ? ? ? 330 GLU A CD 1 ATOM 2510 O OE1 . GLU A 1 350 ? 9.362 22.138 4.914 1.00 49.23 ? ? ? ? ? 330 GLU A OE1 1 ATOM 2511 O OE2 . GLU A 1 350 ? 7.566 21.227 4.028 1.00 49.63 ? ? ? ? ? 330 GLU A OE2 1 ATOM 2512 N N . ASN A 1 351 ? 9.346 26.195 0.745 1.00 34.43 ? ? ? ? ? 331 ASN A N 1 ATOM 2513 C CA . ASN A 1 351 ? 9.815 27.581 0.670 1.00 33.06 ? ? ? ? ? 331 ASN A CA 1 ATOM 2514 C C . ASN A 1 351 ? 8.703 28.625 0.617 1.00 32.63 ? ? ? ? ? 331 ASN A C 1 ATOM 2515 O O . ASN A 1 351 ? 8.740 29.522 -0.219 1.00 33.57 ? ? ? ? ? 331 ASN A O 1 ATOM 2516 C CB . ASN A 1 351 ? 10.738 27.760 -0.541 1.00 32.80 ? ? ? ? ? 331 ASN A CB 1 ATOM 2517 C CG . ASN A 1 351 ? 11.384 29.146 -0.600 1.00 30.66 ? ? ? ? ? 331 ASN A CG 1 ATOM 2518 O OD1 . ASN A 1 351 ? 11.799 29.706 0.420 1.00 29.69 ? ? ? ? ? 331 ASN A OD1 1 ATOM 2519 N ND2 . ASN A 1 351 ? 11.484 29.697 -1.805 1.00 32.44 ? ? ? ? ? 331 ASN A ND2 1 ATOM 2520 N N . THR A 1 352 ? 7.721 28.516 1.510 1.00 32.49 ? ? ? ? ? 332 THR A N 1 ATOM 2521 C CA . THR A 1 352 ? 6.635 29.499 1.540 1.00 31.65 ? ? ? ? ? 332 THR A CA 1 ATOM 2522 C C . THR A 1 352 ? 7.272 30.787 2.037 1.00 31.45 ? ? ? ? ? 332 THR A C 1 ATOM 2523 O O . THR A 1 352 ? 8.205 30.756 2.844 1.00 31.39 ? ? ? ? ? 332 THR A O 1 ATOM 2524 C CB . THR A 1 352 ? 5.466 29.060 2.471 1.00 30.42 ? ? ? ? ? 332 THR A CB 1 ATOM 2525 O OG1 . THR A 1 352 ? 5.957 28.825 3.793 1.00 30.85 ? ? ? ? ? 332 THR A OG1 1 ATOM 2526 C CG2 . THR A 1 352 ? 4.817 27.786 1.949 1.00 30.37 ? ? ? ? ? 332 THR A CG2 1 ATOM 2527 N N . ARG A 1 353 ? 6.774 31.921 1.552 1.00 28.92 ? ? ? ? ? 333 ARG A N 1 ATOM 2528 C CA . ARG A 1 353 ? 7.345 33.200 1.911 1.00 28.75 ? ? ? ? ? 333 ARG A CA 1 ATOM 2529 C C . ARG A 1 353 ? 6.298 34.264 2.128 1.00 28.19 ? ? ? ? ? 333 ARG A C 1 ATOM 2530 O O . ARG A 1 353 ? 5.118 34.081 1.844 1.00 27.76 ? ? ? ? ? 333 ARG A O 1 ATOM 2531 C CB . ARG A 1 353 ? 8.227 33.698 0.768 1.00 29.27 ? ? ? ? ? 333 ARG A CB 1 ATOM 2532 C CG . ARG A 1 353 ? 9.437 32.860 0.462 1.00 30.84 ? ? ? ? ? 333 ARG A CG 1 ATOM 2533 C CD . ARG A 1 353 ? 10.631 33.403 1.186 1.00 31.79 ? ? ? ? ? 333 ARG A CD 1 ATOM 2534 N NE . ARG A 1 353 ? 11.812 32.601 0.901 1.00 33.84 ? ? ? ? ? 333 ARG A NE 1 ATOM 2535 C CZ . ARG A 1 353 ? 13.051 32.961 1.210 1.00 35.05 ? ? ? ? ? 333 ARG A CZ 1 ATOM 2536 N NH1 . ARG A 1 353 ? 13.279 34.126 1.815 1.00 32.41 ? ? ? ? ? 333 ARG A NH1 1 ATOM 2537 N NH2 . ARG A 1 353 ? 14.064 32.146 0.923 1.00 34.84 ? ? ? ? ? 333 ARG A NH2 1 ATOM 2538 N N . VAL A 1 354 ? 6.767 35.393 2.618 1.00 26.18 ? ? ? ? ? 334 VAL A N 1 ATOM 2539 C CA . VAL A 1 354 ? 5.922 36.551 2.761 1.00 27.18 ? ? ? ? ? 334 VAL A CA 1 ATOM 2540 C C . VAL A 1 354 ? 6.826 37.759 2.631 1.00 28.36 ? ? ? ? ? 334 VAL A C 1 ATOM 2541 O O . VAL A 1 354 ? 7.939 37.777 3.165 1.00 29.78 ? ? ? ? ? 334 VAL A O 1 ATOM 2542 C CB . VAL A 1 354 ? 5.164 36.605 4.113 1.00 27.15 ? ? ? ? ? 334 VAL A CB 1 ATOM 2543 C CG1 . VAL A 1 354 ? 6.116 36.866 5.277 1.00 28.87 ? ? ? ? ? 334 VAL A CG1 1 ATOM 2544 C CG2 . VAL A 1 354 ? 4.089 37.696 4.034 1.00 28.06 ? ? ? ? ? 334 VAL A CG2 1 ATOM 2545 N N . SER A 1 355 ? 6.386 38.744 1.864 1.00 27.00 ? ? ? ? ? 335 SER A N 1 ATOM 2546 C CA . SER A 1 355 ? 7.147 39.965 1.761 1.00 27.23 ? ? ? ? ? 335 SER A CA 1 ATOM 2547 C C . SER A 1 355 ? 6.287 41.074 2.351 1.00 27.61 ? ? ? ? ? 335 SER A C 1 ATOM 2548 O O . SER A 1 355 ? 5.057 41.005 2.352 1.00 26.26 ? ? ? ? ? 335 SER A O 1 ATOM 2549 C CB . SER A 1 355 ? 7.526 40.283 0.313 1.00 26.63 ? ? ? ? ? 335 SER A CB 1 ATOM 2550 O OG . SER A 1 355 ? 6.415 40.618 -0.487 1.00 28.17 ? ? ? ? ? 335 SER A OG 1 ATOM 2551 N N . TYR A 1 356 ? 6.942 42.076 2.907 1.00 25.76 ? ? ? ? ? 336 TYR A N 1 ATOM 2552 C CA . TYR A 1 356 ? 6.234 43.200 3.485 1.00 27.40 ? ? ? ? ? 336 TYR A CA 1 ATOM 2553 C C . TYR A 1 356 ? 7.183 44.396 3.558 1.00 28.15 ? ? ? ? ? 336 TYR A C 1 ATOM 2554 O O . TYR A 1 356 ? 8.414 44.225 3.641 1.00 27.07 ? ? ? ? ? 336 TYR A O 1 ATOM 2555 C CB . TYR A 1 356 ? 5.694 42.817 4.881 1.00 28.69 ? ? ? ? ? 336 TYR A CB 1 ATOM 2556 C CG . TYR A 1 356 ? 6.679 42.093 5.804 1.00 26.92 ? ? ? ? ? 336 TYR A CG 1 ATOM 2557 C CD1 . TYR A 1 356 ? 7.680 42.792 6.491 1.00 26.70 ? ? ? ? ? 336 TYR A CD1 1 ATOM 2558 C CD2 . TYR A 1 356 ? 6.581 40.711 6.011 1.00 30.38 ? ? ? ? ? 336 TYR A CD2 1 ATOM 2559 C CE1 . TYR A 1 356 ? 8.566 42.128 7.375 1.00 26.89 ? ? ? ? ? 336 TYR A CE1 1 ATOM 2560 C CE2 . TYR A 1 356 ? 7.463 40.036 6.888 1.00 28.24 ? ? ? ? ? 336 TYR A CE2 1 ATOM 2561 C CZ . TYR A 1 356 ? 8.447 40.755 7.559 1.00 28.25 ? ? ? ? ? 336 TYR A CZ 1 ATOM 2562 O OH . TYR A 1 356 ? 9.305 40.072 8.396 1.00 29.67 ? ? ? ? ? 336 TYR A OH 1 ATOM 2563 N N . PRO A 1 357 ? 6.634 45.623 3.469 1.00 27.77 ? ? ? ? ? 337 PRO A N 1 ATOM 2564 C CA . PRO A 1 357 ? 7.458 46.839 3.545 1.00 28.16 ? ? ? ? ? 337 PRO A CA 1 ATOM 2565 C C . PRO A 1 357 ? 8.064 46.797 4.948 1.00 29.73 ? ? ? ? ? 337 PRO A C 1 ATOM 2566 O O . PRO A 1 357 ? 7.442 46.284 5.887 1.00 27.41 ? ? ? ? ? 337 PRO A O 1 ATOM 2567 C CB . PRO A 1 357 ? 6.441 47.973 3.357 1.00 29.03 ? ? ? ? ? 337 PRO A CB 1 ATOM 2568 C CG . PRO A 1 357 ? 5.146 47.353 3.901 1.00 27.96 ? ? ? ? ? 337 PRO A CG 1 ATOM 2569 C CD . PRO A 1 357 ? 5.199 45.951 3.347 1.00 28.17 ? ? ? ? ? 337 PRO A CD 1 ATOM 2570 N N . ILE A 1 358 ? 9.268 47.330 5.106 1.00 28.88 ? ? ? ? ? 338 ILE A N 1 ATOM 2571 C CA . ILE A 1 358 ? 9.947 47.223 6.395 1.00 28.50 ? ? ? ? ? 338 ILE A CA 1 ATOM 2572 C C . ILE A 1 358 ? 9.256 47.810 7.624 1.00 29.78 ? ? ? ? ? 338 ILE A C 1 ATOM 2573 O O . ILE A 1 358 ? 9.462 47.328 8.741 1.00 29.42 ? ? ? ? ? 338 ILE A O 1 ATOM 2574 C CB . ILE A 1 358 ? 11.394 47.763 6.285 1.00 28.23 ? ? ? ? ? 338 ILE A CB 1 ATOM 2575 C CG1 . ILE A 1 358 ? 12.272 47.083 7.343 1.00 28.74 ? ? ? ? ? 338 ILE A CG1 1 ATOM 2576 C CG2 . ILE A 1 358 ? 11.387 49.258 6.393 1.00 29.09 ? ? ? ? ? 338 ILE A CG2 1 ATOM 2577 C CD1 . ILE A 1 358 ? 13.776 47.134 7.039 1.00 28.90 ? ? ? ? ? 338 ILE A CD1 1 ATOM 2578 N N . TYR A 1 359 ? 8.422 48.830 7.446 1.00 30.36 ? ? ? ? ? 339 TYR A N 1 ATOM 2579 C CA . TYR A 1 359 ? 7.752 49.387 8.609 1.00 29.87 ? ? ? ? ? 339 TYR A CA 1 ATOM 2580 C C . TYR A 1 359 ? 6.711 48.445 9.230 1.00 30.80 ? ? ? ? ? 339 TYR A C 1 ATOM 2581 O O . TYR A 1 359 ? 6.050 48.817 10.200 1.00 30.60 ? ? ? ? ? 339 TYR A O 1 ATOM 2582 C CB . TYR A 1 359 ? 7.143 50.759 8.279 1.00 30.61 ? ? ? ? ? 339 TYR A CB 1 ATOM 2583 C CG . TYR A 1 359 ? 6.261 50.778 7.062 1.00 31.07 ? ? ? ? ? 339 TYR A CG 1 ATOM 2584 C CD1 . TYR A 1 359 ? 4.941 50.310 7.122 1.00 31.21 ? ? ? ? ? 339 TYR A CD1 1 ATOM 2585 C CD2 . TYR A 1 359 ? 6.734 51.274 5.849 1.00 31.16 ? ? ? ? ? 339 TYR A CD2 1 ATOM 2586 C CE1 . TYR A 1 359 ? 4.117 50.343 6.001 1.00 30.86 ? ? ? ? ? 339 TYR A CE1 1 ATOM 2587 C CE2 . TYR A 1 359 ? 5.923 51.309 4.724 1.00 33.34 ? ? ? ? ? 339 TYR A CE2 1 ATOM 2588 C CZ . TYR A 1 359 ? 4.614 50.845 4.808 1.00 31.69 ? ? ? ? ? 339 TYR A CZ 1 ATOM 2589 O OH . TYR A 1 359 ? 3.825 50.908 3.696 1.00 32.22 ? ? ? ? ? 339 TYR A OH 1 ATOM 2590 N N . HIS A 1 360 ? 6.541 47.240 8.679 1.00 28.67 ? ? ? ? ? 340 HIS A N 1 ATOM 2591 C CA . HIS A 1 360 ? 5.627 46.283 9.303 1.00 31.16 ? ? ? ? ? 340 HIS A CA 1 ATOM 2592 C C . HIS A 1 360 ? 6.334 45.686 10.524 1.00 31.48 ? ? ? ? ? 340 HIS A C 1 ATOM 2593 O O . HIS A 1 360 ? 5.761 44.891 11.274 1.00 30.05 ? ? ? ? ? 340 HIS A O 1 ATOM 2594 C CB . HIS A 1 360 ? 5.181 45.168 8.335 1.00 32.18 ? ? ? ? ? 340 HIS A CB 1 ATOM 2595 C CG . HIS A 1 360 ? 3.998 45.547 7.488 1.00 32.41 ? ? ? ? ? 340 HIS A CG 1 ATOM 2596 N ND1 . HIS A 1 360 ? 3.118 44.616 6.974 1.00 31.93 ? ? ? ? ? 340 HIS A ND1 1 ATOM 2597 C CD2 . HIS A 1 360 ? 3.557 46.754 7.064 1.00 33.53 ? ? ? ? ? 340 HIS A CD2 1 ATOM 2598 C CE1 . HIS A 1 360 ? 2.185 45.237 6.271 1.00 31.32 ? ? ? ? ? 340 HIS A CE1 1 ATOM 2599 N NE2 . HIS A 1 360 ? 2.426 46.535 6.308 1.00 33.75 ? ? ? ? ? 340 HIS A NE2 1 ATOM 2600 N N . ILE A 1 361 ? 7.604 46.066 10.702 1.00 28.96 ? ? ? ? ? 341 ILE A N 1 ATOM 2601 C CA . ILE A 1 361 ? 8.383 45.644 11.864 1.00 28.96 ? ? ? ? ? 341 ILE A CA 1 ATOM 2602 C C . ILE A 1 361 ? 8.491 46.942 12.680 1.00 29.12 ? ? ? ? ? 341 ILE A C 1 ATOM 2603 O O . ILE A 1 361 ? 8.820 47.997 12.137 1.00 28.99 ? ? ? ? ? 341 ILE A O 1 ATOM 2604 C CB . ILE A 1 361 ? 9.808 45.158 11.473 1.00 31.59 ? ? ? ? ? 341 ILE A CB 1 ATOM 2605 C CG1 . ILE A 1 361 ? 9.714 43.949 10.538 1.00 29.82 ? ? ? ? ? 341 ILE A CG1 1 ATOM 2606 C CG2 . ILE A 1 361 ? 10.596 44.832 12.733 1.00 32.58 ? ? ? ? ? 341 ILE A CG2 1 ATOM 2607 C CD1 . ILE A 1 361 ? 8.984 42.753 11.131 1.00 31.81 ? ? ? ? ? 341 ILE A CD1 1 ATOM 2608 N N . ASP A 1 362 ? 8.199 46.883 13.972 1.00 29.76 ? ? ? ? ? 342 ASP A N 1 ATOM 2609 C CA . ASP A 1 362 ? 8.227 48.100 14.779 1.00 31.02 ? ? ? ? ? 342 ASP A CA 1 ATOM 2610 C C . ASP A 1 362 ? 9.628 48.615 15.129 1.00 31.24 ? ? ? ? ? 342 ASP A C 1 ATOM 2611 O O . ASP A 1 362 ? 9.920 49.790 14.947 1.00 32.77 ? ? ? ? ? 342 ASP A O 1 ATOM 2612 C CB . ASP A 1 362 ? 7.443 47.910 16.094 1.00 31.59 ? ? ? ? ? 342 ASP A CB 1 ATOM 2613 C CG . ASP A 1 362 ? 5.968 47.597 15.875 1.00 34.48 ? ? ? ? ? 342 ASP A CG 1 ATOM 2614 O OD1 . ASP A 1 362 ? 5.370 48.090 14.894 1.00 34.08 ? ? ? ? ? 342 ASP A OD1 1 ATOM 2615 O OD2 . ASP A 1 362 ? 5.405 46.866 16.711 1.00 37.73 ? ? ? ? ? 342 ASP A OD2 1 ATOM 2616 N N . ASN A 1 363 ? 10.470 47.715 15.630 1.00 31.55 ? ? ? ? ? 343 ASN A N 1 ATOM 2617 C CA . ASN A 1 363 ? 11.829 48.019 16.093 1.00 31.32 ? ? ? ? ? 343 ASN A CA 1 ATOM 2618 C C . ASN A 1 363 ? 12.843 48.146 14.932 1.00 32.19 ? ? ? ? ? 343 ASN A C 1 ATOM 2619 O O . ASN A 1 363 ? 13.724 47.287 14.766 1.00 30.06 ? ? ? ? ? 343 ASN A O 1 ATOM 2620 C CB . ASN A 1 363 ? 12.214 46.899 17.079 1.00 31.70 ? ? ? ? ? 343 ASN A CB 1 ATOM 2621 C CG . ASN A 1 363 ? 13.563 47.101 17.734 1.00 31.80 ? ? ? ? ? 343 ASN A CG 1 ATOM 2622 O OD1 . ASN A 1 363 ? 13.971 48.233 18.027 1.00 30.99 ? ? ? ? ? 343 ASN A OD1 1 ATOM 2623 N ND2 . ASN A 1 363 ? 14.256 45.986 18.002 1.00 28.41 ? ? ? ? ? 343 ASN A ND2 1 ATOM 2624 N N . ILE A 1 364 ? 12.697 49.216 14.148 1.00 30.19 ? ? ? ? ? 344 ILE A N 1 ATOM 2625 C CA . ILE A 1 364 ? 13.552 49.481 12.979 1.00 31.69 ? ? ? ? ? 344 ILE A CA 1 ATOM 2626 C C . ILE A 1 364 ? 14.102 50.894 12.968 1.00 32.42 ? ? ? ? ? 344 ILE A C 1 ATOM 2627 O O . ILE A 1 364 ? 13.546 51.790 13.595 1.00 31.84 ? ? ? ? ? 344 ILE A O 1 ATOM 2628 C CB . ILE A 1 364 ? 12.784 49.308 11.628 1.00 30.90 ? ? ? ? ? 344 ILE A CB 1 ATOM 2629 C CG1 . ILE A 1 364 ? 11.599 50.278 11.563 1.00 34.68 ? ? ? ? ? 344 ILE A CG1 1 ATOM 2630 C CG2 . ILE A 1 364 ? 12.311 47.878 11.473 1.00 31.26 ? ? ? ? ? 344 ILE A CG2 1 ATOM 2631 C CD1 . ILE A 1 364 ? 10.978 50.393 10.173 1.00 33.65 ? ? ? ? ? 344 ILE A CD1 1 ATOM 2632 N N . VAL A 1 365 ? 15.195 51.100 12.242 1.00 30.89 ? ? ? ? ? 345 VAL A N 1 ATOM 2633 C CA . VAL A 1 365 ? 15.768 52.431 12.140 1.00 30.81 ? ? ? ? ? 345 VAL A CA 1 ATOM 2634 C C . VAL A 1 365 ? 14.891 53.233 11.187 1.00 33.36 ? ? ? ? ? 345 VAL A C 1 ATOM 2635 O O . VAL A 1 365 ? 14.526 52.742 10.122 1.00 32.82 ? ? ? ? ? 345 VAL A O 1 ATOM 2636 C CB . VAL A 1 365 ? 17.190 52.402 11.542 1.00 29.82 ? ? ? ? ? 345 VAL A CB 1 ATOM 2637 C CG1 . VAL A 1 365 ? 17.758 53.817 11.489 1.00 31.97 ? ? ? ? ? 345 VAL A CG1 1 ATOM 2638 C CG2 . VAL A 1 365 ? 18.088 51.501 12.371 1.00 28.10 ? ? ? ? ? 345 VAL A CG2 1 ATOM 2639 N N . ARG A 1 366 ? 14.568 54.469 11.565 1.00 35.62 ? ? ? ? ? 346 ARG A N 1 ATOM 2640 C CA . ARG A 1 366 ? 13.759 55.352 10.724 1.00 38.41 ? ? ? ? ? 346 ARG A CA 1 ATOM 2641 C C . ARG A 1 366 ? 14.374 56.754 10.728 1.00 38.70 ? ? ? ? ? 346 ARG A C 1 ATOM 2642 O O . ARG A 1 366 ? 15.108 57.123 11.654 1.00 39.23 ? ? ? ? ? 346 ARG A O 1 ATOM 2643 C CB . ARG A 1 366 ? 12.292 55.415 11.209 1.00 39.28 ? ? ? ? ? 346 ARG A CB 1 ATOM 2644 C CG . ARG A 1 366 ? 11.436 54.198 10.842 1.00 43.07 ? ? ? ? ? 346 ARG A CG 1 ATOM 2645 C CD . ARG A 1 366 ? 11.982 53.489 9.591 1.00 48.65 ? ? ? ? ? 346 ARG A CD 1 ATOM 2646 N NE . ARG A 1 366 ? 11.188 53.647 8.373 1.00 52.21 ? ? ? ? ? 346 ARG A NE 1 ATOM 2647 C CZ . ARG A 1 366 ? 11.640 53.342 7.158 1.00 53.13 ? ? ? ? ? 346 ARG A CZ 1 ATOM 2648 N NH1 . ARG A 1 366 ? 12.880 52.872 7.011 1.00 50.55 ? ? ? ? ? 346 ARG A NH1 1 ATOM 2649 N NH2 . ARG A 1 366 ? 10.858 53.497 6.093 1.00 50.50 ? ? ? ? ? 346 ARG A NH2 1 ATOM 2650 N N . PRO A 1 367 ? 14.063 57.571 9.712 1.00 36.98 ? ? ? ? ? 347 PRO A N 1 ATOM 2651 C CA . PRO A 1 367 ? 13.204 57.383 8.542 1.00 36.03 ? ? ? ? ? 347 PRO A CA 1 ATOM 2652 C C . PRO A 1 367 ? 13.818 56.605 7.387 1.00 35.69 ? ? ? ? ? 347 PRO A C 1 ATOM 2653 O O . PRO A 1 367 ? 13.092 56.132 6.503 1.00 34.38 ? ? ? ? ? 347 PRO A O 1 ATOM 2654 C CB . PRO A 1 367 ? 12.886 58.814 8.139 1.00 37.67 ? ? ? ? ? 347 PRO A CB 1 ATOM 2655 C CG . PRO A 1 367 ? 14.206 59.482 8.362 1.00 38.95 ? ? ? ? ? 347 PRO A CG 1 ATOM 2656 C CD . PRO A 1 367 ? 14.629 58.936 9.720 1.00 39.76 ? ? ? ? ? 347 PRO A CD 1 ATOM 2657 N N . VAL A 1 368 ? 15.147 56.484 7.396 1.00 33.03 ? ? ? ? ? 348 VAL A N 1 ATOM 2658 C CA . VAL A 1 368 ? 15.886 55.796 6.337 1.00 29.79 ? ? ? ? ? 348 VAL A CA 1 ATOM 2659 C C . VAL A 1 368 ? 16.657 54.620 6.937 1.00 26.87 ? ? ? ? ? 348 VAL A C 1 ATOM 2660 O O . VAL A 1 368 ? 17.235 54.730 8.016 1.00 22.99 ? ? ? ? ? 348 VAL A O 1 ATOM 2661 C CB . VAL A 1 368 ? 16.872 56.770 5.644 1.00 31.91 ? ? ? ? ? 348 VAL A CB 1 ATOM 2662 C CG1 . VAL A 1 368 ? 17.720 56.033 4.588 1.00 34.74 ? ? ? ? ? 348 VAL A CG1 1 ATOM 2663 C CG2 . VAL A 1 368 ? 16.080 57.912 4.978 1.00 33.32 ? ? ? ? ? 348 VAL A CG2 1 ATOM 2664 N N . SER A 1 369 ? 16.655 53.500 6.228 1.00 23.80 ? ? ? ? ? 349 SER A N 1 ATOM 2665 C CA . SER A 1 369 ? 17.317 52.301 6.713 1.00 24.23 ? ? ? ? ? 349 SER A CA 1 ATOM 2666 C C . SER A 1 369 ? 18.825 52.335 6.510 1.00 23.63 ? ? ? ? ? 349 SER A C 1 ATOM 2667 O O . SER A 1 369 ? 19.356 51.640 5.638 1.00 20.74 ? ? ? ? ? 349 SER A O 1 ATOM 2668 C CB . SER A 1 369 ? 16.731 51.063 6.028 1.00 25.48 ? ? ? ? ? 349 SER A CB 1 ATOM 2669 O OG . SER A 1 369 ? 15.356 50.890 6.366 1.00 25.36 ? ? ? ? ? 349 SER A OG 1 ATOM 2670 N N . LYS A 1 370 ? 19.513 53.141 7.316 1.00 21.23 ? ? ? ? ? 350 LYS A N 1 ATOM 2671 C CA . LYS A 1 370 ? 20.973 53.211 7.227 1.00 21.29 ? ? ? ? ? 350 LYS A CA 1 ATOM 2672 C C . LYS A 1 370 ? 21.525 53.727 8.542 1.00 22.97 ? ? ? ? ? 350 LYS A C 1 ATOM 2673 O O . LYS A 1 370 ? 20.778 54.295 9.356 1.00 23.51 ? ? ? ? ? 350 LYS A O 1 ATOM 2674 C CB . LYS A 1 370 ? 21.383 54.121 6.074 1.00 21.56 ? ? ? ? ? 350 LYS A CB 1 ATOM 2675 C CG . LYS A 1 370 ? 21.038 55.597 6.273 1.00 23.99 ? ? ? ? ? 350 LYS A CG 1 ATOM 2676 C CD . LYS A 1 370 ? 21.458 56.407 5.074 1.00 27.89 ? ? ? ? ? 350 LYS A CD 1 ATOM 2677 C CE . LYS A 1 370 ? 21.508 57.886 5.397 1.00 34.72 ? ? ? ? ? 350 LYS A CE 1 ATOM 2678 N NZ . LYS A 1 370 ? 22.045 58.654 4.246 1.00 40.60 ? ? ? ? ? 350 LYS A NZ 1 ATOM 2679 N N . ALA A 1 371 ? 22.817 53.510 8.781 1.00 22.15 ? ? ? ? ? 351 ALA A N 1 ATOM 2680 C CA . ALA A 1 371 ? 23.440 53.999 10.013 1.00 20.70 ? ? ? ? ? 351 ALA A CA 1 ATOM 2681 C C . ALA A 1 371 ? 24.933 54.237 9.790 1.00 20.13 ? ? ? ? ? 351 ALA A C 1 ATOM 2682 O O . ALA A 1 371 ? 25.421 54.179 8.657 1.00 21.08 ? ? ? ? ? 351 ALA A O 1 ATOM 2683 C CB . ALA A 1 371 ? 23.241 52.999 11.147 1.00 19.70 ? ? ? ? ? 351 ALA A CB 1 ATOM 2684 N N . GLY A 1 372 ? 25.655 54.496 10.874 1.00 20.42 ? ? ? ? ? 352 GLY A N 1 ATOM 2685 C CA . GLY A 1 372 ? 27.084 54.750 10.760 1.00 19.51 ? ? ? ? ? 352 GLY A CA 1 ATOM 2686 C C . GLY A 1 372 ? 27.918 53.523 10.442 1.00 20.33 ? ? ? ? ? 352 GLY A C 1 ATOM 2687 O O . GLY A 1 372 ? 27.391 52.450 10.110 1.00 19.28 ? ? ? ? ? 352 GLY A O 1 ATOM 2688 N N . HIS A 1 373 ? 29.237 53.672 10.535 1.00 19.71 ? ? ? ? ? 353 HIS A N 1 ATOM 2689 C CA . HIS A 1 373 ? 30.136 52.547 10.252 1.00 18.56 ? ? ? ? ? 353 HIS A CA 1 ATOM 2690 C C . HIS A 1 373 ? 30.014 51.438 11.278 1.00 18.08 ? ? ? ? ? 353 HIS A C 1 ATOM 2691 O O . HIS A 1 373 ? 29.880 51.688 12.481 1.00 19.34 ? ? ? ? ? 353 HIS A O 1 ATOM 2692 C CB . HIS A 1 373 ? 31.587 53.048 10.210 1.00 17.66 ? ? ? ? ? 353 HIS A CB 1 ATOM 2693 C CG . HIS A 1 373 ? 31.847 53.980 9.073 1.00 19.73 ? ? ? ? ? 353 HIS A CG 1 ATOM 2694 N ND1 . HIS A 1 373 ? 32.164 53.537 7.805 1.00 19.72 ? ? ? ? ? 353 HIS A ND1 1 ATOM 2695 C CD2 . HIS A 1 373 ? 31.729 55.324 8.985 1.00 20.29 ? ? ? ? ? 353 HIS A CD2 1 ATOM 2696 C CE1 . HIS A 1 373 ? 32.229 54.570 6.986 1.00 21.14 ? ? ? ? ? 353 HIS A CE1 1 ATOM 2697 N NE2 . HIS A 1 373 ? 31.967 55.668 7.677 1.00 20.56 ? ? ? ? ? 353 HIS A NE2 1 ATOM 2698 N N . ALA A 1 374 ? 30.065 50.198 10.799 1.00 18.01 ? ? ? ? ? 354 ALA A N 1 ATOM 2699 C CA . ALA A 1 374 ? 29.986 49.062 11.702 1.00 20.38 ? ? ? ? ? 354 ALA A CA 1 ATOM 2700 C C . ALA A 1 374 ? 31.273 48.980 12.510 1.00 21.00 ? ? ? ? ? 354 ALA A C 1 ATOM 2701 O O . ALA A 1 374 ? 32.356 49.255 11.990 1.00 21.04 ? ? ? ? ? 354 ALA A O 1 ATOM 2702 C CB . ALA A 1 374 ? 29.799 47.752 10.898 1.00 18.38 ? ? ? ? ? 354 ALA A CB 1 ATOM 2703 N N . THR A 1 375 ? 31.149 48.588 13.774 1.00 19.94 ? ? ? ? ? 355 THR A N 1 ATOM 2704 C CA . THR A 1 375 ? 32.306 48.410 14.631 1.00 20.95 ? ? ? ? ? 355 THR A CA 1 ATOM 2705 C C . THR A 1 375 ? 32.391 46.955 15.112 1.00 19.93 ? ? ? ? ? 355 THR A C 1 ATOM 2706 O O . THR A 1 375 ? 33.377 46.566 15.718 1.00 20.54 ? ? ? ? ? 355 THR A O 1 ATOM 2707 C CB . THR A 1 375 ? 32.295 49.367 15.844 1.00 21.71 ? ? ? ? ? 355 THR A CB 1 ATOM 2708 O OG1 . THR A 1 375 ? 30.980 49.420 16.402 1.00 26.59 ? ? ? ? ? 355 THR A OG1 1 ATOM 2709 C CG2 . THR A 1 375 ? 32.739 50.783 15.410 1.00 23.52 ? ? ? ? ? 355 THR A CG2 1 ATOM 2710 N N . LYS A 1 376 ? 31.357 46.160 14.842 1.00 20.20 ? ? ? ? ? 356 LYS A N 1 ATOM 2711 C CA . LYS A 1 376 ? 31.381 44.738 15.222 1.00 21.78 ? ? ? ? ? 356 LYS A CA 1 ATOM 2712 C C . LYS A 1 376 ? 30.861 43.954 14.019 1.00 20.54 ? ? ? ? ? 356 LYS A C 1 ATOM 2713 O O . LYS A 1 376 ? 29.843 44.320 13.429 1.00 21.85 ? ? ? ? ? 356 LYS A O 1 ATOM 2714 C CB . LYS A 1 376 ? 30.492 44.461 16.448 1.00 22.58 ? ? ? ? ? 356 LYS A CB 1 ATOM 2715 C CG . LYS A 1 376 ? 30.683 45.410 17.648 1.00 24.99 ? ? ? ? ? 356 LYS A CG 1 ATOM 2716 C CD . LYS A 1 376 ? 31.991 45.156 18.394 1.00 28.23 ? ? ? ? ? 356 LYS A CD 1 ATOM 2717 C CE . LYS A 1 376 ? 32.256 46.253 19.442 1.00 29.11 ? ? ? ? ? 356 LYS A CE 1 ATOM 2718 N NZ . LYS A 1 376 ? 33.612 46.150 20.078 1.00 32.90 ? ? ? ? ? 356 LYS A NZ 1 ATOM 2719 N N . VAL A 1 377 ? 31.584 42.895 13.656 1.00 20.57 ? ? ? ? ? 357 VAL A N 1 ATOM 2720 C CA . VAL A 1 377 ? 31.247 42.033 12.531 1.00 20.84 ? ? ? ? ? 357 VAL A CA 1 ATOM 2721 C C . VAL A 1 377 ? 31.177 40.609 13.092 1.00 20.57 ? ? ? ? ? 357 VAL A C 1 ATOM 2722 O O . VAL A 1 377 ? 32.139 40.122 13.680 1.00 23.14 ? ? ? ? ? 357 VAL A O 1 ATOM 2723 C CB . VAL A 1 377 ? 32.342 42.136 11.426 1.00 20.66 ? ? ? ? ? 357 VAL A CB 1 ATOM 2724 C CG1 . VAL A 1 377 ? 32.066 41.160 10.298 1.00 20.96 ? ? ? ? ? 357 VAL A CG1 1 ATOM 2725 C CG2 . VAL A 1 377 ? 32.383 43.561 10.869 1.00 19.09 ? ? ? ? ? 357 VAL A CG2 1 ATOM 2726 N N . ILE A 1 378 ? 30.028 39.959 12.930 1.00 20.03 ? ? ? ? ? 358 ILE A N 1 ATOM 2727 C CA . ILE A 1 378 ? 29.844 38.615 13.469 1.00 20.80 ? ? ? ? ? 358 ILE A CA 1 ATOM 2728 C C . ILE A 1 378 ? 29.558 37.580 12.373 1.00 21.01 ? ? ? ? ? 358 ILE A C 1 ATOM 2729 O O . ILE A 1 378 ? 28.617 37.755 11.591 1.00 20.95 ? ? ? ? ? 358 ILE A O 1 ATOM 2730 C CB . ILE A 1 378 ? 28.676 38.617 14.489 1.00 22.31 ? ? ? ? ? 358 ILE A CB 1 ATOM 2731 C CG1 . ILE A 1 378 ? 28.996 39.623 15.591 1.00 22.65 ? ? ? ? ? 358 ILE A CG1 1 ATOM 2732 C CG2 . ILE A 1 378 ? 28.457 37.200 15.060 1.00 24.63 ? ? ? ? ? 358 ILE A CG2 1 ATOM 2733 C CD1 . ILE A 1 378 ? 27.947 39.801 16.638 1.00 27.87 ? ? ? ? ? 358 ILE A CD1 1 ATOM 2734 N N . PHE A 1 379 ? 30.399 36.534 12.319 1.00 20.63 ? ? ? ? ? 359 PHE A N 1 ATOM 2735 C CA . PHE A 1 379 ? 30.247 35.425 11.367 1.00 20.58 ? ? ? ? ? 359 PHE A CA 1 ATOM 2736 C C . PHE A 1 379 ? 29.675 34.265 12.185 1.00 22.39 ? ? ? ? ? 359 PHE A C 1 ATOM 2737 O O . PHE A 1 379 ? 30.348 33.719 13.049 1.00 23.82 ? ? ? ? ? 359 PHE A O 1 ATOM 2738 C CB . PHE A 1 379 ? 31.603 34.977 10.791 1.00 19.22 ? ? ? ? ? 359 PHE A CB 1 ATOM 2739 C CG . PHE A 1 379 ? 32.232 35.951 9.813 1.00 19.24 ? ? ? ? ? 359 PHE A CG 1 ATOM 2740 C CD1 . PHE A 1 379 ? 31.542 37.088 9.376 1.00 18.79 ? ? ? ? ? 359 PHE A CD1 1 ATOM 2741 C CD2 . PHE A 1 379 ? 33.524 35.713 9.314 1.00 20.76 ? ? ? ? ? 359 PHE A CD2 1 ATOM 2742 C CE1 . PHE A 1 379 ? 32.108 37.964 8.465 1.00 21.12 ? ? ? ? ? 359 PHE A CE1 1 ATOM 2743 C CE2 . PHE A 1 379 ? 34.105 36.586 8.400 1.00 21.35 ? ? ? ? ? 359 PHE A CE2 1 ATOM 2744 C CZ . PHE A 1 379 ? 33.391 37.721 7.973 1.00 21.18 ? ? ? ? ? 359 PHE A CZ 1 ATOM 2745 N N . LEU A 1 380 ? 28.432 33.890 11.928 1.00 21.20 ? ? ? ? ? 360 LEU A N 1 ATOM 2746 C CA . LEU A 1 380 ? 27.825 32.802 12.676 1.00 22.07 ? ? ? ? ? 360 LEU A CA 1 ATOM 2747 C C . LEU A 1 380 ? 28.034 31.482 11.938 1.00 22.46 ? ? ? ? ? 360 LEU A C 1 ATOM 2748 O O . LEU A 1 380 ? 28.151 31.460 10.704 1.00 22.92 ? ? ? ? ? 360 LEU A O 1 ATOM 2749 C CB . LEU A 1 380 ? 26.320 33.060 12.829 1.00 23.47 ? ? ? ? ? 360 LEU A CB 1 ATOM 2750 C CG . LEU A 1 380 ? 25.888 34.373 13.495 1.00 24.88 ? ? ? ? ? 360 LEU A CG 1 ATOM 2751 C CD1 . LEU A 1 380 ? 24.373 34.549 13.349 1.00 26.80 ? ? ? ? ? 360 LEU A CD1 1 ATOM 2752 C CD2 . LEU A 1 380 ? 26.302 34.374 14.965 1.00 24.11 ? ? ? ? ? 360 LEU A CD2 1 ATOM 2753 N N . THR A 1 381 ? 28.072 30.385 12.697 1.00 21.45 ? ? ? ? ? 361 THR A N 1 ATOM 2754 C CA . THR A 1 381 ? 28.221 29.049 12.119 1.00 23.48 ? ? ? ? ? 361 THR A CA 1 ATOM 2755 C C . THR A 1 381 ? 27.610 28.054 13.106 1.00 24.89 ? ? ? ? ? 361 THR A C 1 ATOM 2756 O O . THR A 1 381 ? 27.666 28.266 14.313 1.00 23.78 ? ? ? ? ? 361 THR A O 1 ATOM 2757 C CB . THR A 1 381 ? 29.720 28.683 11.867 1.00 25.09 ? ? ? ? ? 361 THR A CB 1 ATOM 2758 O OG1 . THR A 1 381 ? 29.797 27.433 11.162 1.00 25.58 ? ? ? ? ? 361 THR A OG1 1 ATOM 2759 C CG2 . THR A 1 381 ? 30.492 28.545 13.175 1.00 23.99 ? ? ? ? ? 361 THR A CG2 1 ATOM 2760 N N . ALA A 1 382 ? 26.970 27.011 12.587 1.00 24.21 ? ? ? ? ? 362 ALA A N 1 ATOM 2761 C CA . ALA A 1 382 ? 26.398 25.975 13.430 1.00 23.47 ? ? ? ? ? 362 ALA A CA 1 ATOM 2762 C C . ALA A 1 382 ? 27.339 24.815 13.166 1.00 23.81 ? ? ? ? ? 362 ALA A C 1 ATOM 2763 O O . ALA A 1 382 ? 27.123 24.060 12.225 1.00 25.06 ? ? ? ? ? 362 ALA A O 1 ATOM 2764 C CB . ALA A 1 382 ? 24.983 25.634 12.962 1.00 22.03 ? ? ? ? ? 362 ALA A CB 1 ATOM 2765 N N . ASP A 1 383 ? 28.393 24.692 13.976 1.00 25.45 ? ? ? ? ? 363 ASP A N 1 ATOM 2766 C CA . ASP A 1 383 ? 29.391 23.658 13.749 1.00 25.45 ? ? ? ? ? 363 ASP A CA 1 ATOM 2767 C C . ASP A 1 383 ? 28.961 22.300 14.278 1.00 26.42 ? ? ? ? ? 363 ASP A C 1 ATOM 2768 O O . ASP A 1 383 ? 29.147 21.994 15.445 1.00 24.08 ? ? ? ? ? 363 ASP A O 1 ATOM 2769 C CB . ASP A 1 383 ? 30.745 24.042 14.358 1.00 24.31 ? ? ? ? ? 363 ASP A CB 1 ATOM 2770 C CG . ASP A 1 383 ? 31.806 22.957 14.144 1.00 25.47 ? ? ? ? ? 363 ASP A CG 1 ATOM 2771 O OD1 . ASP A 1 383 ? 31.585 22.080 13.271 1.00 23.90 ? ? ? ? ? 363 ASP A OD1 1 ATOM 2772 O OD2 . ASP A 1 383 ? 32.855 22.984 14.831 1.00 23.39 ? ? ? ? ? 363 ASP A OD2 1 ATOM 2773 N N . ALA A 1 384 ? 28.410 21.484 13.386 1.00 26.46 ? ? ? ? ? 364 ALA A N 1 ATOM 2774 C CA . ALA A 1 384 ? 27.946 20.156 13.770 1.00 27.96 ? ? ? ? ? 364 ALA A CA 1 ATOM 2775 C C . ALA A 1 384 ? 29.111 19.226 14.094 1.00 29.03 ? ? ? ? ? 364 ALA A C 1 ATOM 2776 O O . ALA A 1 384 ? 28.900 18.140 14.638 1.00 28.73 ? ? ? ? ? 364 ALA A O 1 ATOM 2777 C CB . ALA A 1 384 ? 27.067 19.572 12.652 1.00 29.39 ? ? ? ? ? 364 ALA A CB 1 ATOM 2778 N N . PHE A 1 385 ? 30.342 19.640 13.775 1.00 27.63 ? ? ? ? ? 365 PHE A N 1 ATOM 2779 C CA . PHE A 1 385 ? 31.506 18.806 14.088 1.00 29.27 ? ? ? ? ? 365 PHE A CA 1 ATOM 2780 C C . PHE A 1 385 ? 31.929 18.991 15.547 1.00 29.21 ? ? ? ? ? 365 PHE A C 1 ATOM 2781 O O . PHE A 1 385 ? 32.754 18.219 16.069 1.00 29.76 ? ? ? ? ? 365 PHE A O 1 ATOM 2782 C CB . PHE A 1 385 ? 32.706 19.119 13.175 1.00 30.65 ? ? ? ? ? 365 PHE A CB 1 ATOM 2783 C CG . PHE A 1 385 ? 32.492 18.745 11.734 1.00 33.55 ? ? ? ? ? 365 PHE A CG 1 ATOM 2784 C CD1 . PHE A 1 385 ? 31.768 19.576 10.885 1.00 30.87 ? ? ? ? ? 365 PHE A CD1 1 ATOM 2785 C CD2 . PHE A 1 385 ? 32.995 17.552 11.232 1.00 34.80 ? ? ? ? ? 365 PHE A CD2 1 ATOM 2786 C CE1 . PHE A 1 385 ? 31.544 19.223 9.552 1.00 32.75 ? ? ? ? ? 365 PHE A CE1 1 ATOM 2787 C CE2 . PHE A 1 385 ? 32.777 17.188 9.900 1.00 35.85 ? ? ? ? ? 365 PHE A CE2 1 ATOM 2788 C CZ . PHE A 1 385 ? 32.052 18.025 9.060 1.00 35.05 ? ? ? ? ? 365 PHE A CZ 1 ATOM 2789 N N . GLY A 1 386 ? 31.357 20.010 16.196 1.00 26.86 ? ? ? ? ? 366 GLY A N 1 ATOM 2790 C CA . GLY A 1 386 ? 31.660 20.306 17.588 1.00 27.28 ? ? ? ? ? 366 GLY A CA 1 ATOM 2791 C C . GLY A 1 386 ? 33.123 20.648 17.822 1.00 26.86 ? ? ? ? ? 366 GLY A C 1 ATOM 2792 O O . GLY A 1 386 ? 33.686 20.320 18.863 1.00 28.06 ? ? ? ? ? 366 GLY A O 1 ATOM 2793 N N . VAL A 1 387 ? 33.720 21.352 16.865 1.00 24.49 ? ? ? ? ? 367 VAL A N 1 ATOM 2794 C CA . VAL A 1 387 ? 35.129 21.723 16.916 1.00 23.55 ? ? ? ? ? 367 VAL A CA 1 ATOM 2795 C C . VAL A 1 387 ? 35.431 23.189 17.198 1.00 25.88 ? ? ? ? ? 367 VAL A C 1 ATOM 2796 O O . VAL A 1 387 ? 36.360 23.511 17.953 1.00 23.85 ? ? ? ? ? 367 VAL A O 1 ATOM 2797 C CB . VAL A 1 387 ? 35.792 21.343 15.577 1.00 24.38 ? ? ? ? ? 367 VAL A CB 1 ATOM 2798 C CG1 . VAL A 1 387 ? 37.152 21.998 15.432 1.00 24.45 ? ? ? ? ? 367 VAL A CG1 1 ATOM 2799 C CG2 . VAL A 1 387 ? 35.906 19.811 15.493 1.00 24.03 ? ? ? ? ? 367 VAL A CG2 1 ATOM 2800 N N . LEU A 1 388 ? 34.662 24.082 16.585 1.00 24.95 ? ? ? ? ? 368 LEU A N 1 ATOM 2801 C CA . LEU A 1 388 ? 34.923 25.508 16.754 1.00 24.72 ? ? ? ? ? 368 LEU A CA 1 ATOM 2802 C C . LEU A 1 388 ? 34.486 26.081 18.108 1.00 25.02 ? ? ? ? ? 368 LEU A C 1 ATOM 2803 O O . LEU A 1 388 ? 33.500 25.641 18.713 1.00 24.57 ? ? ? ? ? 368 LEU A O 1 ATOM 2804 C CB . LEU A 1 388 ? 34.284 26.284 15.590 1.00 23.94 ? ? ? ? ? 368 LEU A CB 1 ATOM 2805 C CG . LEU A 1 388 ? 34.766 25.901 14.178 1.00 25.46 ? ? ? ? ? 368 LEU A CG 1 ATOM 2806 C CD1 . LEU A 1 388 ? 33.928 26.611 13.104 1.00 22.75 ? ? ? ? ? 368 LEU A CD1 1 ATOM 2807 C CD2 . LEU A 1 388 ? 36.241 26.261 14.032 1.00 26.17 ? ? ? ? ? 368 LEU A CD2 1 ATOM 2808 N N . PRO A 1 389 ? 35.245 27.069 18.618 1.00 26.11 ? ? ? ? ? 369 PRO A N 1 ATOM 2809 C CA . PRO A 1 389 ? 34.931 27.699 19.904 1.00 25.41 ? ? ? ? ? 369 PRO A CA 1 ATOM 2810 C C . PRO A 1 389 ? 33.613 28.450 19.826 1.00 26.43 ? ? ? ? ? 369 PRO A C 1 ATOM 2811 O O . PRO A 1 389 ? 33.214 28.913 18.749 1.00 27.35 ? ? ? ? ? 369 PRO A O 1 ATOM 2812 C CB . PRO A 1 389 ? 36.100 28.686 20.119 1.00 25.41 ? ? ? ? ? 369 PRO A CB 1 ATOM 2813 C CG . PRO A 1 389 ? 37.203 28.154 19.265 1.00 26.91 ? ? ? ? ? 369 PRO A CG 1 ATOM 2814 C CD . PRO A 1 389 ? 36.478 27.626 18.038 1.00 23.61 ? ? ? ? ? 369 PRO A CD 1 ATOM 2815 N N . PRO A 1 390 ? 32.898 28.560 20.955 1.00 27.57 ? ? ? ? ? 370 PRO A N 1 ATOM 2816 C CA . PRO A 1 390 ? 31.638 29.310 20.879 1.00 26.29 ? ? ? ? ? 370 PRO A CA 1 ATOM 2817 C C . PRO A 1 390 ? 31.954 30.718 20.306 1.00 24.80 ? ? ? ? ? 370 PRO A C 1 ATOM 2818 O O . PRO A 1 390 ? 31.136 31.325 19.604 1.00 25.34 ? ? ? ? ? 370 PRO A O 1 ATOM 2819 C CB . PRO A 1 390 ? 31.187 29.337 22.334 1.00 27.60 ? ? ? ? ? 370 PRO A CB 1 ATOM 2820 C CG . PRO A 1 390 ? 31.584 27.912 22.800 1.00 26.49 ? ? ? ? ? 370 PRO A CG 1 ATOM 2821 C CD . PRO A 1 390 ? 32.981 27.760 22.199 1.00 27.04 ? ? ? ? ? 370 PRO A CD 1 ATOM 2822 N N . VAL A 1 391 ? 33.142 31.232 20.611 1.00 23.96 ? ? ? ? ? 371 VAL A N 1 ATOM 2823 C CA . VAL A 1 391 ? 33.539 32.532 20.060 1.00 24.59 ? ? ? ? ? 371 VAL A CA 1 ATOM 2824 C C . VAL A 1 391 ? 35.043 32.707 19.932 1.00 24.80 ? ? ? ? ? 371 VAL A C 1 ATOM 2825 O O . VAL A 1 391 ? 35.810 32.365 20.834 1.00 25.18 ? ? ? ? ? 371 VAL A O 1 ATOM 2826 C CB . VAL A 1 391 ? 32.956 33.739 20.861 1.00 25.80 ? ? ? ? ? 371 VAL A CB 1 ATOM 2827 C CG1 . VAL A 1 391 ? 33.549 33.808 22.269 1.00 25.92 ? ? ? ? ? 371 VAL A CG1 1 ATOM 2828 C CG2 . VAL A 1 391 ? 33.244 35.052 20.088 1.00 24.47 ? ? ? ? ? 371 VAL A CG2 1 ATOM 2829 N N . SER A 1 392 ? 35.450 33.230 18.781 1.00 24.94 ? ? ? ? ? 372 SER A N 1 ATOM 2830 C CA . SER A 1 392 ? 36.850 33.514 18.492 1.00 23.19 ? ? ? ? ? 372 SER A CA 1 ATOM 2831 C C . SER A 1 392 ? 36.963 34.906 17.893 1.00 24.76 ? ? ? ? ? 372 SER A C 1 ATOM 2832 O O . SER A 1 392 ? 36.115 35.305 17.107 1.00 22.88 ? ? ? ? ? 372 SER A O 1 ATOM 2833 C CB . SER A 1 392 ? 37.410 32.541 17.459 1.00 23.36 ? ? ? ? ? 372 SER A CB 1 ATOM 2834 O OG . SER A 1 392 ? 37.287 31.201 17.895 1.00 25.41 ? ? ? ? ? 372 SER A OG 1 ATOM 2835 N N . LYS A 1 393 ? 38.018 35.631 18.257 1.00 22.92 ? ? ? ? ? 373 LYS A N 1 ATOM 2836 C CA . LYS A 1 393 ? 38.257 36.948 17.667 1.00 25.61 ? ? ? ? ? 373 LYS A CA 1 ATOM 2837 C C . LYS A 1 393 ? 39.204 36.723 16.479 1.00 25.29 ? ? ? ? ? 373 LYS A C 1 ATOM 2838 O O . LYS A 1 393 ? 40.329 36.248 16.650 1.00 26.93 ? ? ? ? ? 373 LYS A O 1 ATOM 2839 C CB . LYS A 1 393 ? 38.921 37.885 18.680 1.00 25.05 ? ? ? ? ? 373 LYS A CB 1 ATOM 2840 C CG . LYS A 1 393 ? 39.187 39.266 18.128 1.00 30.42 ? ? ? ? ? 373 LYS A CG 1 ATOM 2841 C CD . LYS A 1 393 ? 39.936 40.146 19.136 1.00 32.99 ? ? ? ? ? 373 LYS A CD 1 ATOM 2842 C CE . LYS A 1 393 ? 40.189 41.540 18.550 1.00 35.91 ? ? ? ? ? 373 LYS A CE 1 ATOM 2843 N NZ . LYS A 1 393 ? 41.068 42.392 19.408 1.00 38.71 ? ? ? ? ? 373 LYS A NZ 1 ATOM 2844 N N . LEU A 1 394 ? 38.770 37.094 15.280 1.00 22.00 ? ? ? ? ? 374 LEU A N 1 ATOM 2845 C CA . LEU A 1 394 ? 39.573 36.880 14.075 1.00 22.17 ? ? ? ? ? 374 LEU A CA 1 ATOM 2846 C C . LEU A 1 394 ? 40.588 37.981 13.741 1.00 23.52 ? ? ? ? ? 374 LEU A C 1 ATOM 2847 O O . LEU A 1 394 ? 40.375 39.155 14.047 1.00 22.79 ? ? ? ? ? 374 LEU A O 1 ATOM 2848 C CB . LEU A 1 394 ? 38.633 36.723 12.854 1.00 19.77 ? ? ? ? ? 374 LEU A CB 1 ATOM 2849 C CG . LEU A 1 394 ? 37.534 35.649 12.941 1.00 20.51 ? ? ? ? ? 374 LEU A CG 1 ATOM 2850 C CD1 . LEU A 1 394 ? 36.732 35.638 11.649 1.00 22.79 ? ? ? ? ? 374 LEU A CD1 1 ATOM 2851 C CD2 . LEU A 1 394 ? 38.155 34.282 13.183 1.00 21.87 ? ? ? ? ? 374 LEU A CD2 1 ATOM 2852 N N . THR A 1 395 ? 41.680 37.585 13.097 1.00 22.36 ? ? ? ? ? 375 THR A N 1 ATOM 2853 C CA . THR A 1 395 ? 42.673 38.535 12.630 1.00 22.86 ? ? ? ? ? 375 THR A CA 1 ATOM 2854 C C . THR A 1 395 ? 42.080 39.007 11.299 1.00 21.80 ? ? ? ? ? 375 THR A C 1 ATOM 2855 O O . THR A 1 395 ? 41.132 38.401 10.783 1.00 22.29 ? ? ? ? ? 375 THR A O 1 ATOM 2856 C CB . THR A 1 395 ? 44.018 37.857 12.325 1.00 22.91 ? ? ? ? ? 375 THR A CB 1 ATOM 2857 O OG1 . THR A 1 395 ? 43.837 36.899 11.273 1.00 22.21 ? ? ? ? ? 375 THR A OG1 1 ATOM 2858 C CG2 . THR A 1 395 ? 44.566 37.152 13.561 1.00 24.51 ? ? ? ? ? 375 THR A CG2 1 ATOM 2859 N N . PRO A 1 396 ? 42.616 40.088 10.719 1.00 22.79 ? ? ? ? ? 376 PRO A N 1 ATOM 2860 C CA . PRO A 1 396 ? 42.074 40.557 9.439 1.00 23.87 ? ? ? ? ? 376 PRO A CA 1 ATOM 2861 C C . PRO A 1 396 ? 42.197 39.469 8.364 1.00 23.70 ? ? ? ? ? 376 PRO A C 1 ATOM 2862 O O . PRO A 1 396 ? 41.285 39.270 7.561 1.00 22.01 ? ? ? ? ? 376 PRO A O 1 ATOM 2863 C CB . PRO A 1 396 ? 42.953 41.772 9.111 1.00 27.31 ? ? ? ? ? 376 PRO A CB 1 ATOM 2864 C CG . PRO A 1 396 ? 43.317 42.293 10.454 1.00 27.67 ? ? ? ? ? 376 PRO A CG 1 ATOM 2865 C CD . PRO A 1 396 ? 43.619 41.031 11.246 1.00 24.69 ? ? ? ? ? 376 PRO A CD 1 ATOM 2866 N N . GLU A 1 397 ? 43.328 38.755 8.353 1.00 22.07 ? ? ? ? ? 377 GLU A N 1 ATOM 2867 C CA . GLU A 1 397 ? 43.505 37.710 7.354 1.00 23.39 ? ? ? ? ? 377 GLU A CA 1 ATOM 2868 C C . GLU A 1 397 ? 42.502 36.579 7.575 1.00 21.72 ? ? ? ? ? 377 GLU A C 1 ATOM 2869 O O . GLU A 1 397 ? 41.930 36.053 6.624 1.00 21.82 ? ? ? ? ? 377 GLU A O 1 ATOM 2870 C CB . GLU A 1 397 ? 44.931 37.148 7.378 1.00 24.54 ? ? ? ? ? 377 GLU A CB 1 ATOM 2871 C CG . GLU A 1 397 ? 46.022 38.160 7.031 1.00 31.83 ? ? ? ? ? 377 GLU A CG 1 ATOM 2872 C CD . GLU A 1 397 ? 46.344 39.167 8.157 1.00 36.09 ? ? ? ? ? 377 GLU A CD 1 ATOM 2873 O OE1 . GLU A 1 397 ? 45.875 39.015 9.316 1.00 31.73 ? ? ? ? ? 377 GLU A OE1 1 ATOM 2874 O OE2 . GLU A 1 397 ? 47.102 40.124 7.864 1.00 38.29 ? ? ? ? ? 377 GLU A OE2 1 ATOM 2875 N N . GLN A 1 398 ? 42.290 36.202 8.826 1.00 22.32 ? ? ? ? ? 378 GLN A N 1 ATOM 2876 C CA . GLN A 1 398 ? 41.323 35.144 9.123 1.00 21.87 ? ? ? ? ? 378 GLN A CA 1 ATOM 2877 C C . GLN A 1 398 ? 39.923 35.645 8.758 1.00 22.23 ? ? ? ? ? 378 GLN A C 1 ATOM 2878 O O . GLN A 1 398 ? 39.048 34.876 8.352 1.00 22.02 ? ? ? ? ? 378 GLN A O 1 ATOM 2879 C CB . GLN A 1 398 ? 41.377 34.799 10.601 1.00 23.66 ? ? ? ? ? 378 GLN A CB 1 ATOM 2880 C CG . GLN A 1 398 ? 42.627 34.039 10.976 1.00 22.89 ? ? ? ? ? 378 GLN A CG 1 ATOM 2881 C CD . GLN A 1 398 ? 42.677 33.736 12.454 1.00 24.33 ? ? ? ? ? 378 GLN A CD 1 ATOM 2882 O OE1 . GLN A 1 398 ? 42.151 34.497 13.268 1.00 24.04 ? ? ? ? ? 378 GLN A OE1 1 ATOM 2883 N NE2 . GLN A 1 398 ? 43.336 32.633 12.820 1.00 27.50 ? ? ? ? ? 378 GLN A NE2 1 ATOM 2884 N N . THR A 1 399 ? 39.698 36.943 8.912 1.00 20.15 ? ? ? ? ? 379 THR A N 1 ATOM 2885 C CA . THR A 1 399 ? 38.381 37.466 8.549 1.00 20.30 ? ? ? ? ? 379 THR A CA 1 ATOM 2886 C C . THR A 1 399 ? 38.166 37.189 7.061 1.00 19.19 ? ? ? ? ? 379 THR A C 1 ATOM 2887 O O . THR A 1 399 ? 37.113 36.714 6.660 1.00 19.58 ? ? ? ? ? 379 THR A O 1 ATOM 2888 C CB . THR A 1 399 ? 38.259 38.980 8.848 1.00 21.95 ? ? ? ? ? 379 THR A CB 1 ATOM 2889 O OG1 . THR A 1 399 ? 38.442 39.195 10.251 1.00 22.76 ? ? ? ? ? 379 THR A OG1 1 ATOM 2890 C CG2 . THR A 1 399 ? 36.858 39.489 8.479 1.00 22.76 ? ? ? ? ? 379 THR A CG2 1 ATOM 2891 N N . GLU A 1 400 ? 39.175 37.425 6.227 1.00 19.49 ? ? ? ? ? 380 GLU A N 1 ATOM 2892 C CA . GLU A 1 400 ? 38.964 37.152 4.816 1.00 18.88 ? ? ? ? ? 380 GLU A CA 1 ATOM 2893 C C . GLU A 1 400 ? 38.840 35.648 4.571 1.00 20.42 ? ? ? ? ? 380 GLU A C 1 ATOM 2894 O O . GLU A 1 400 ? 38.053 35.212 3.751 1.00 19.01 ? ? ? ? ? 380 GLU A O 1 ATOM 2895 C CB . GLU A 1 400 ? 40.115 37.691 3.973 1.00 21.96 ? ? ? ? ? 380 GLU A CB 1 ATOM 2896 C CG . GLU A 1 400 ? 40.183 39.210 3.954 1.00 24.58 ? ? ? ? ? 380 GLU A CG 1 ATOM 2897 C CD . GLU A 1 400 ? 40.912 39.702 2.735 1.00 29.26 ? ? ? ? ? 380 GLU A CD 1 ATOM 2898 O OE1 . GLU A 1 400 ? 42.144 39.615 2.725 1.00 35.03 ? ? ? ? ? 380 GLU A OE1 1 ATOM 2899 O OE2 . GLU A 1 400 ? 40.253 40.152 1.776 1.00 33.42 ? ? ? ? ? 380 GLU A OE2 1 ATOM 2900 N N . TYR A 1 401 ? 39.636 34.861 5.281 1.00 20.06 ? ? ? ? ? 381 TYR A N 1 ATOM 2901 C CA . TYR A 1 401 ? 39.600 33.409 5.070 1.00 20.19 ? ? ? ? ? 381 TYR A CA 1 ATOM 2902 C C . TYR A 1 401 ? 38.219 32.812 5.392 1.00 20.89 ? ? ? ? ? 381 TYR A C 1 ATOM 2903 O O . TYR A 1 401 ? 37.641 32.047 4.593 1.00 20.53 ? ? ? ? ? 381 TYR A O 1 ATOM 2904 C CB . TYR A 1 401 ? 40.675 32.730 5.928 1.00 20.22 ? ? ? ? ? 381 TYR A CB 1 ATOM 2905 C CG . TYR A 1 401 ? 40.717 31.234 5.685 1.00 20.51 ? ? ? ? ? 381 TYR A CG 1 ATOM 2906 C CD1 . TYR A 1 401 ? 39.881 30.368 6.391 1.00 22.57 ? ? ? ? ? 381 TYR A CD1 1 ATOM 2907 C CD2 . TYR A 1 401 ? 41.514 30.709 4.677 1.00 20.00 ? ? ? ? ? 381 TYR A CD2 1 ATOM 2908 C CE1 . TYR A 1 401 ? 39.834 28.997 6.087 1.00 21.03 ? ? ? ? ? 381 TYR A CE1 1 ATOM 2909 C CE2 . TYR A 1 401 ? 41.479 29.358 4.363 1.00 19.47 ? ? ? ? ? 381 TYR A CE2 1 ATOM 2910 C CZ . TYR A 1 401 ? 40.635 28.508 5.070 1.00 23.91 ? ? ? ? ? 381 TYR A CZ 1 ATOM 2911 O OH . TYR A 1 401 ? 40.588 27.176 4.726 1.00 23.86 ? ? ? ? ? 381 TYR A OH 1 ATOM 2912 N N . TYR A 1 402 ? 37.672 33.169 6.546 1.00 18.75 ? ? ? ? ? 382 TYR A N 1 ATOM 2913 C CA . TYR A 1 402 ? 36.379 32.625 6.935 1.00 20.79 ? ? ? ? ? 382 TYR A CA 1 ATOM 2914 C C . TYR A 1 402 ? 35.204 33.246 6.176 1.00 19.84 ? ? ? ? ? 382 TYR A C 1 ATOM 2915 O O . TYR A 1 402 ? 34.111 32.670 6.125 1.00 21.31 ? ? ? ? ? 382 TYR A O 1 ATOM 2916 C CB . TYR A 1 402 ? 36.208 32.727 8.456 1.00 17.89 ? ? ? ? ? 382 TYR A CB 1 ATOM 2917 C CG . TYR A 1 402 ? 37.104 31.713 9.152 1.00 22.51 ? ? ? ? ? 382 TYR A CG 1 ATOM 2918 C CD1 . TYR A 1 402 ? 36.771 30.347 9.164 1.00 22.78 ? ? ? ? ? 382 TYR A CD1 1 ATOM 2919 C CD2 . TYR A 1 402 ? 38.343 32.095 9.672 1.00 21.36 ? ? ? ? ? 382 TYR A CD2 1 ATOM 2920 C CE1 . TYR A 1 402 ? 37.664 29.375 9.666 1.00 22.38 ? ? ? ? ? 382 TYR A CE1 1 ATOM 2921 C CE2 . TYR A 1 402 ? 39.239 31.133 10.177 1.00 21.60 ? ? ? ? ? 382 TYR A CE2 1 ATOM 2922 C CZ . TYR A 1 402 ? 38.898 29.786 10.168 1.00 23.86 ? ? ? ? ? 382 TYR A CZ 1 ATOM 2923 O OH . TYR A 1 402 ? 39.814 28.867 10.656 1.00 21.54 ? ? ? ? ? 382 TYR A OH 1 ATOM 2924 N N . PHE A 1 403 ? 35.432 34.420 5.590 1.00 20.07 ? ? ? ? ? 383 PHE A N 1 ATOM 2925 C CA . PHE A 1 403 ? 34.397 35.078 4.789 1.00 18.86 ? ? ? ? ? 383 PHE A CA 1 ATOM 2926 C C . PHE A 1 403 ? 34.302 34.290 3.477 1.00 20.56 ? ? ? ? ? 383 PHE A C 1 ATOM 2927 O O . PHE A 1 403 ? 33.198 33.983 2.989 1.00 20.99 ? ? ? ? ? 383 PHE A O 1 ATOM 2928 C CB . PHE A 1 403 ? 34.793 36.534 4.529 1.00 19.77 ? ? ? ? ? 383 PHE A CB 1 ATOM 2929 C CG . PHE A 1 403 ? 33.690 37.383 3.942 1.00 20.30 ? ? ? ? ? 383 PHE A CG 1 ATOM 2930 C CD1 . PHE A 1 403 ? 32.468 37.502 4.585 1.00 23.45 ? ? ? ? ? 383 PHE A CD1 1 ATOM 2931 C CD2 . PHE A 1 403 ? 33.894 38.078 2.755 1.00 20.86 ? ? ? ? ? 383 PHE A CD2 1 ATOM 2932 C CE1 . PHE A 1 403 ? 31.445 38.315 4.042 1.00 26.25 ? ? ? ? ? 383 PHE A CE1 1 ATOM 2933 C CE2 . PHE A 1 403 ? 32.879 38.896 2.206 1.00 22.35 ? ? ? ? ? 383 PHE A CE2 1 ATOM 2934 C CZ . PHE A 1 403 ? 31.665 39.007 2.850 1.00 22.98 ? ? ? ? ? 383 PHE A CZ 1 ATOM 2935 N N . LEU A 1 404 ? 35.453 33.951 2.898 1.00 18.46 ? ? ? ? ? 384 LEU A N 1 ATOM 2936 C CA . LEU A 1 404 ? 35.440 33.165 1.654 1.00 19.68 ? ? ? ? ? 384 LEU A CA 1 ATOM 2937 C C . LEU A 1 404 ? 34.937 31.743 1.916 1.00 19.26 ? ? ? ? ? 384 LEU A C 1 ATOM 2938 O O . LEU A 1 404 ? 34.314 31.136 1.052 1.00 19.60 ? ? ? ? ? 384 LEU A O 1 ATOM 2939 C CB . LEU A 1 404 ? 36.839 33.094 1.007 1.00 17.99 ? ? ? ? ? 384 LEU A CB 1 ATOM 2940 C CG . LEU A 1 404 ? 37.069 34.103 -0.123 1.00 21.72 ? ? ? ? ? 384 LEU A CG 1 ATOM 2941 C CD1 . LEU A 1 404 ? 36.888 35.517 0.436 1.00 20.57 ? ? ? ? ? 384 LEU A CD1 1 ATOM 2942 C CD2 . LEU A 1 404 ? 38.471 33.935 -0.730 1.00 23.16 ? ? ? ? ? 384 LEU A CD2 1 ATOM 2943 N N . SER A 1 405 ? 35.183 31.223 3.112 1.00 20.33 ? ? ? ? ? 385 SER A N 1 ATOM 2944 C CA . SER A 1 405 ? 34.739 29.866 3.444 1.00 21.62 ? ? ? ? ? 385 SER A CA 1 ATOM 2945 C C . SER A 1 405 ? 33.205 29.796 3.610 1.00 21.76 ? ? ? ? ? 385 SER A C 1 ATOM 2946 O O . SER A 1 405 ? 32.571 28.893 3.063 1.00 22.02 ? ? ? ? ? 385 SER A O 1 ATOM 2947 C CB . SER A 1 405 ? 35.454 29.374 4.708 1.00 20.13 ? ? ? ? ? 385 SER A CB 1 ATOM 2948 O OG . SER A 1 405 ? 36.864 29.262 4.456 1.00 20.82 ? ? ? ? ? 385 SER A OG 1 ATOM 2949 N N . GLY A 1 406 ? 32.614 30.758 4.321 1.00 21.85 ? ? ? ? ? 386 GLY A N 1 ATOM 2950 C CA . GLY A 1 406 ? 31.163 30.756 4.508 1.00 21.83 ? ? ? ? ? 386 GLY A CA 1 ATOM 2951 C C . GLY A 1 406 ? 30.653 29.376 4.944 1.00 22.62 ? ? ? ? ? 386 GLY A C 1 ATOM 2952 O O . GLY A 1 406 ? 29.750 28.807 4.338 1.00 23.47 ? ? ? ? ? 386 GLY A O 1 ATOM 2953 N N . PHE A 1 407 ? 31.224 28.874 6.032 1.00 22.81 ? ? ? ? ? 387 PHE A N 1 ATOM 2954 C CA . PHE A 1 407 ? 30.921 27.544 6.562 1.00 22.12 ? ? ? ? ? 387 PHE A CA 1 ATOM 2955 C C . PHE A 1 407 ? 29.820 27.368 7.610 1.00 22.13 ? ? ? ? ? 387 PHE A C 1 ATOM 2956 O O . PHE A 1 407 ? 29.600 28.227 8.467 1.00 21.33 ? ? ? ? ? 387 PHE A O 1 ATOM 2957 C CB . PHE A 1 407 ? 32.215 26.974 7.154 1.00 21.92 ? ? ? ? ? 387 PHE A CB 1 ATOM 2958 C CG . PHE A 1 407 ? 32.009 25.772 8.043 1.00 24.04 ? ? ? ? ? 387 PHE A CG 1 ATOM 2959 C CD1 . PHE A 1 407 ? 31.890 24.498 7.497 1.00 22.28 ? ? ? ? ? 387 PHE A CD1 1 ATOM 2960 C CD2 . PHE A 1 407 ? 31.919 25.926 9.432 1.00 21.92 ? ? ? ? ? 387 PHE A CD2 1 ATOM 2961 C CE1 . PHE A 1 407 ? 31.685 23.379 8.328 1.00 21.45 ? ? ? ? ? 387 PHE A CE1 1 ATOM 2962 C CE2 . PHE A 1 407 ? 31.715 24.829 10.261 1.00 24.76 ? ? ? ? ? 387 PHE A CE2 1 ATOM 2963 C CZ . PHE A 1 407 ? 31.599 23.550 9.709 1.00 21.90 ? ? ? ? ? 387 PHE A CZ 1 ATOM 2964 N N . THR A 1 408 ? 29.133 26.228 7.518 1.00 22.84 ? ? ? ? ? 388 THR A N 1 ATOM 2965 C CA . THR A 1 408 ? 28.163 25.797 8.523 1.00 21.09 ? ? ? ? ? 388 THR A CA 1 ATOM 2966 C C . THR A 1 408 ? 27.984 24.298 8.295 1.00 23.59 ? ? ? ? ? 388 THR A C 1 ATOM 2967 O O . THR A 1 408 ? 28.448 23.755 7.285 1.00 23.86 ? ? ? ? ? 388 THR A O 1 ATOM 2968 C CB . THR A 1 408 ? 26.790 26.533 8.478 1.00 23.95 ? ? ? ? ? 388 THR A CB 1 ATOM 2969 O OG1 . THR A 1 408 ? 26.108 26.316 9.729 1.00 21.47 ? ? ? ? ? 388 THR A OG1 1 ATOM 2970 C CG2 . THR A 1 408 ? 25.904 26.023 7.346 1.00 24.45 ? ? ? ? ? 388 THR A CG2 1 ATOM 2971 N N . ALA A 1 409 ? 27.346 23.627 9.242 1.00 23.90 ? ? ? ? ? 389 ALA A N 1 ATOM 2972 C CA . ALA A 1 409 ? 27.135 22.195 9.102 1.00 25.88 ? ? ? ? ? 389 ALA A CA 1 ATOM 2973 C C . ALA A 1 409 ? 25.831 21.781 9.780 1.00 28.53 ? ? ? ? ? 389 ALA A C 1 ATOM 2974 O O . ALA A 1 409 ? 25.197 22.567 10.494 1.00 29.75 ? ? ? ? ? 389 ALA A O 1 ATOM 2975 C CB . ALA A 1 409 ? 28.316 21.435 9.713 1.00 24.49 ? ? ? ? ? 389 ALA A CB 1 ATOM 2976 N N . LYS A 1 410 ? 25.413 20.552 9.509 1.00 31.45 ? ? ? ? ? 390 LYS A N 1 ATOM 2977 C CA . LYS A 1 410 ? 24.209 19.993 10.102 1.00 33.43 ? ? ? ? ? 390 LYS A CA 1 ATOM 2978 C C . LYS A 1 410 ? 24.531 18.513 10.308 1.00 34.89 ? ? ? ? ? 390 LYS A C 1 ATOM 2979 O O . LYS A 1 410 ? 25.519 18.002 9.764 1.00 32.63 ? ? ? ? ? 390 LYS A O 1 ATOM 2980 C CB . LYS A 1 410 ? 23.010 20.171 9.169 1.00 36.48 ? ? ? ? ? 390 LYS A CB 1 ATOM 2981 C CG . LYS A 1 410 ? 23.085 19.385 7.873 1.00 39.56 ? ? ? ? ? 390 LYS A CG 1 ATOM 2982 C CD . LYS A 1 410 ? 21.777 19.543 7.083 1.00 46.10 ? ? ? ? ? 390 LYS A CD 1 ATOM 2983 C CE . LYS A 1 410 ? 21.851 18.857 5.729 1.00 49.22 ? ? ? ? ? 390 LYS A CE 1 ATOM 2984 N NZ . LYS A 1 410 ? 22.976 19.402 4.895 1.00 52.38 ? ? ? ? ? 390 LYS A NZ 1 ATOM 2985 N N . LEU A 1 411 ? 23.721 17.830 11.101 1.00 36.53 ? ? ? ? ? 391 LEU A N 1 ATOM 2986 C CA . LEU A 1 411 ? 23.967 16.422 11.373 1.00 41.29 ? ? ? ? ? 391 LEU A CA 1 ATOM 2987 C C . LEU A 1 411 ? 23.396 15.477 10.319 1.00 41.52 ? ? ? ? ? 391 LEU A C 1 ATOM 2988 O O . LEU A 1 411 ? 22.312 15.715 9.797 1.00 45.44 ? ? ? ? ? 391 LEU A O 1 ATOM 2989 C CB . LEU A 1 411 ? 23.425 16.087 12.759 1.00 42.16 ? ? ? ? ? 391 LEU A CB 1 ATOM 2990 C CG . LEU A 1 411 ? 24.279 16.730 13.852 1.00 43.25 ? ? ? ? ? 391 LEU A CG 1 ATOM 2991 C CD1 . LEU A 1 411 ? 23.616 16.606 15.208 1.00 44.80 ? ? ? ? ? 391 LEU A CD1 1 ATOM 2992 C CD2 . LEU A 1 411 ? 25.654 16.066 13.833 1.00 42.36 ? ? ? ? ? 391 LEU A CD2 1 ATOM 2993 N N . GLU A 1 420 ? 25.812 11.841 10.984 1.00 50.25 ? ? ? ? ? 400 GLU A N 1 ATOM 2994 C CA . GLU A 1 420 ? 27.137 12.291 10.555 1.00 50.98 ? ? ? ? ? 400 GLU A CA 1 ATOM 2995 C C . GLU A 1 420 ? 27.114 13.775 10.156 1.00 49.94 ? ? ? ? ? 400 GLU A C 1 ATOM 2996 O O . GLU A 1 420 ? 26.197 14.227 9.458 1.00 49.94 ? ? ? ? ? 400 GLU A O 1 ATOM 2997 C CB . GLU A 1 420 ? 27.620 11.447 9.369 1.00 53.28 ? ? ? ? ? 400 GLU A CB 1 ATOM 2998 C CG . GLU A 1 420 ? 28.982 11.863 8.811 1.00 56.67 ? ? ? ? ? 400 GLU A CG 1 ATOM 2999 C CD . GLU A 1 420 ? 29.405 11.015 7.626 1.00 58.72 ? ? ? ? ? 400 GLU A CD 1 ATOM 3000 O OE1 . GLU A 1 420 ? 28.692 11.028 6.597 1.00 61.57 ? ? ? ? ? 400 GLU A OE1 1 ATOM 3001 O OE2 . GLU A 1 420 ? 30.450 10.330 7.721 1.00 62.10 ? ? ? ? ? 400 GLU A OE2 1 ATOM 3002 N N . PRO A 1 421 ? 28.117 14.555 10.606 1.00 47.63 ? ? ? ? ? 401 PRO A N 1 ATOM 3003 C CA . PRO A 1 421 ? 28.145 15.980 10.254 1.00 45.92 ? ? ? ? ? 401 PRO A CA 1 ATOM 3004 C C . PRO A 1 421 ? 28.392 16.210 8.761 1.00 45.03 ? ? ? ? ? 401 PRO A C 1 ATOM 3005 O O . PRO A 1 421 ? 29.303 15.624 8.164 1.00 46.44 ? ? ? ? ? 401 PRO A O 1 ATOM 3006 C CB . PRO A 1 421 ? 29.254 16.537 11.150 1.00 45.36 ? ? ? ? ? 401 PRO A CB 1 ATOM 3007 C CG . PRO A 1 421 ? 30.171 15.350 11.341 1.00 47.77 ? ? ? ? ? 401 PRO A CG 1 ATOM 3008 C CD . PRO A 1 421 ? 29.201 14.215 11.546 1.00 47.67 ? ? ? ? ? 401 PRO A CD 1 ATOM 3009 N N . THR A 1 422 ? 27.558 17.057 8.163 1.00 42.74 ? ? ? ? ? 402 THR A N 1 ATOM 3010 C CA . THR A 1 422 ? 27.645 17.379 6.741 1.00 40.50 ? ? ? ? ? 402 THR A CA 1 ATOM 3011 C C . THR A 1 422 ? 27.823 18.892 6.592 1.00 35.98 ? ? ? ? ? 402 THR A C 1 ATOM 3012 O O . THR A 1 422 ? 26.961 19.670 6.996 1.00 35.07 ? ? ? ? ? 402 THR A O 1 ATOM 3013 C CB . THR A 1 422 ? 26.367 16.955 6.033 1.00 42.95 ? ? ? ? ? 402 THR A CB 1 ATOM 3014 O OG1 . THR A 1 422 ? 26.112 15.576 6.330 1.00 48.01 ? ? ? ? ? 402 THR A OG1 1 ATOM 3015 C CG2 . THR A 1 422 ? 26.503 17.136 4.524 1.00 45.68 ? ? ? ? ? 402 THR A CG2 1 ATOM 3016 N N . PRO A 1 423 ? 28.933 19.323 5.985 1.00 33.72 ? ? ? ? ? 403 PRO A N 1 ATOM 3017 C CA . PRO A 1 423 ? 29.154 20.766 5.835 1.00 30.91 ? ? ? ? ? 403 PRO A CA 1 ATOM 3018 C C . PRO A 1 423 ? 28.569 21.416 4.600 1.00 29.58 ? ? ? ? ? 403 PRO A C 1 ATOM 3019 O O . PRO A 1 423 ? 28.242 20.756 3.617 1.00 29.82 ? ? ? ? ? 403 PRO A O 1 ATOM 3020 C CB . PRO A 1 423 ? 30.670 20.869 5.834 1.00 30.67 ? ? ? ? ? 403 PRO A CB 1 ATOM 3021 C CG . PRO A 1 423 ? 31.058 19.634 5.008 1.00 32.81 ? ? ? ? ? 403 PRO A CG 1 ATOM 3022 C CD . PRO A 1 423 ? 30.123 18.554 5.560 1.00 32.50 ? ? ? ? ? 403 PRO A CD 1 ATOM 3023 N N . THR A 1 424 ? 28.415 22.732 4.680 1.00 26.71 ? ? ? ? ? 404 THR A N 1 ATOM 3024 C CA . THR A 1 424 ? 27.965 23.533 3.556 1.00 24.98 ? ? ? ? ? 404 THR A CA 1 ATOM 3025 C C . THR A 1 424 ? 28.949 24.694 3.580 1.00 24.64 ? ? ? ? ? 404 THR A C 1 ATOM 3026 O O . THR A 1 424 ? 29.228 25.236 4.644 1.00 24.86 ? ? ? ? ? 404 THR A O 1 ATOM 3027 C CB . THR A 1 424 ? 26.556 24.121 3.738 1.00 28.00 ? ? ? ? ? 404 THR A CB 1 ATOM 3028 O OG1 . THR A 1 424 ? 25.583 23.066 3.785 1.00 30.21 ? ? ? ? ? 404 THR A OG1 1 ATOM 3029 C CG2 . THR A 1 424 ? 26.227 25.046 2.566 1.00 30.35 ? ? ? ? ? 404 THR A CG2 1 ATOM 3030 N N . PHE A 1 425 ? 29.487 25.039 2.417 1.00 23.57 ? ? ? ? ? 405 PHE A N 1 ATOM 3031 C CA . PHE A 1 425 ? 30.408 26.155 2.275 1.00 25.15 ? ? ? ? ? 405 PHE A CA 1 ATOM 3032 C C . PHE A 1 425 ? 29.765 27.053 1.210 1.00 25.54 ? ? ? ? ? 405 PHE A C 1 ATOM 3033 O O . PHE A 1 425 ? 29.369 26.573 0.147 1.00 26.47 ? ? ? ? ? 405 PHE A O 1 ATOM 3034 C CB . PHE A 1 425 ? 31.791 25.655 1.797 1.00 23.44 ? ? ? ? ? 405 PHE A CB 1 ATOM 3035 C CG . PHE A 1 425 ? 32.584 24.907 2.853 1.00 24.67 ? ? ? ? ? 405 PHE A CG 1 ATOM 3036 C CD1 . PHE A 1 425 ? 33.325 25.594 3.807 1.00 22.81 ? ? ? ? ? 405 PHE A CD1 1 ATOM 3037 C CD2 . PHE A 1 425 ? 32.625 23.514 2.861 1.00 22.67 ? ? ? ? ? 405 PHE A CD2 1 ATOM 3038 C CE1 . PHE A 1 425 ? 34.114 24.911 4.750 1.00 25.39 ? ? ? ? ? 405 PHE A CE1 1 ATOM 3039 C CE2 . PHE A 1 425 ? 33.406 22.813 3.800 1.00 23.82 ? ? ? ? ? 405 PHE A CE2 1 ATOM 3040 C CZ . PHE A 1 425 ? 34.156 23.516 4.750 1.00 22.64 ? ? ? ? ? 405 PHE A CZ 1 ATOM 3041 N N . SER A 1 426 ? 29.616 28.345 1.497 1.00 23.75 ? ? ? ? ? 406 SER A N 1 ATOM 3042 C CA . SER A 1 426 ? 29.039 29.271 0.517 1.00 22.39 ? ? ? ? ? 406 SER A CA 1 ATOM 3043 C C . SER A 1 426 ? 29.836 30.581 0.606 1.00 22.37 ? ? ? ? ? 406 SER A C 1 ATOM 3044 O O . SER A 1 426 ? 29.684 31.334 1.559 1.00 21.51 ? ? ? ? ? 406 SER A O 1 ATOM 3045 C CB . SER A 1 426 ? 27.552 29.536 0.811 1.00 23.73 ? ? ? ? ? 406 SER A CB 1 ATOM 3046 O OG . SER A 1 426 ? 26.984 30.347 -0.196 1.00 22.42 ? ? ? ? ? 406 SER A OG 1 ATOM 3047 N N . ALA A 1 427 ? 30.686 30.825 -0.386 1.00 21.00 ? ? ? ? ? 407 ALA A N 1 ATOM 3048 C CA . ALA A 1 427 ? 31.543 32.010 -0.405 1.00 20.28 ? ? ? ? ? 407 ALA A CA 1 ATOM 3049 C C . ALA A 1 427 ? 30.814 33.301 -0.018 1.00 22.35 ? ? ? ? ? 407 ALA A C 1 ATOM 3050 O O . ALA A 1 427 ? 29.744 33.574 -0.538 1.00 21.73 ? ? ? ? ? 407 ALA A O 1 ATOM 3051 C CB . ALA A 1 427 ? 32.183 32.176 -1.798 1.00 21.69 ? ? ? ? ? 407 ALA A CB 1 ATOM 3052 N N . CYS A 1 428 ? 31.412 34.073 0.892 1.00 20.14 ? ? ? ? ? 408 CYS A N 1 ATOM 3053 C CA . CYS A 1 428 ? 30.860 35.356 1.342 1.00 20.94 ? ? ? ? ? 408 CYS A CA 1 ATOM 3054 C C . CYS A 1 428 ? 29.448 35.239 1.904 1.00 20.62 ? ? ? ? ? 408 CYS A C 1 ATOM 3055 O O . CYS A 1 428 ? 28.729 36.232 1.967 1.00 19.15 ? ? ? ? ? 408 CYS A O 1 ATOM 3056 C CB . CYS A 1 428 ? 30.863 36.347 0.175 1.00 20.29 ? ? ? ? ? 408 CYS A CB 1 ATOM 3057 S SG . CYS A 1 428 ? 32.511 36.433 -0.652 1.00 22.44 ? ? ? ? ? 408 CYS A SG 1 ATOM 3058 N N . PHE A 1 429 ? 29.079 34.028 2.311 1.00 21.50 ? ? ? ? ? 409 PHE A N 1 ATOM 3059 C CA . PHE A 1 429 ? 27.754 33.727 2.859 1.00 21.17 ? ? ? ? ? 409 PHE A CA 1 ATOM 3060 C C . PHE A 1 429 ? 26.634 33.993 1.834 1.00 20.84 ? ? ? ? ? 409 PHE A C 1 ATOM 3061 O O . PHE A 1 429 ? 25.480 34.236 2.208 1.00 19.85 ? ? ? ? ? 409 PHE A O 1 ATOM 3062 C CB . PHE A 1 429 ? 27.524 34.533 4.158 1.00 20.89 ? ? ? ? ? 409 PHE A CB 1 ATOM 3063 C CG . PHE A 1 429 ? 28.509 34.199 5.259 1.00 20.79 ? ? ? ? ? 409 PHE A CG 1 ATOM 3064 C CD1 . PHE A 1 429 ? 28.267 33.142 6.138 1.00 23.10 ? ? ? ? ? 409 PHE A CD1 1 ATOM 3065 C CD2 . PHE A 1 429 ? 29.686 34.927 5.396 1.00 22.80 ? ? ? ? ? 409 PHE A CD2 1 ATOM 3066 C CE1 . PHE A 1 429 ? 29.177 32.810 7.138 1.00 22.98 ? ? ? ? ? 409 PHE A CE1 1 ATOM 3067 C CE2 . PHE A 1 429 ? 30.620 34.608 6.396 1.00 22.98 ? ? ? ? ? 409 PHE A CE2 1 ATOM 3068 C CZ . PHE A 1 429 ? 30.366 33.547 7.272 1.00 23.45 ? ? ? ? ? 409 PHE A CZ 1 ATOM 3069 N N . GLY A 1 430 ? 26.975 33.918 0.545 1.00 21.36 ? ? ? ? ? 410 GLY A N 1 ATOM 3070 C CA . GLY A 1 430 ? 25.982 34.153 -0.509 1.00 22.74 ? ? ? ? ? 410 GLY A CA 1 ATOM 3071 C C . GLY A 1 430 ? 26.593 33.951 -1.887 1.00 21.36 ? ? ? ? ? 410 GLY A C 1 ATOM 3072 O O . GLY A 1 430 ? 26.532 34.824 -2.756 1.00 20.51 ? ? ? ? ? 410 GLY A O 1 ATOM 3073 N N . ALA A 1 431 ? 27.168 32.776 -2.096 1.00 20.98 ? ? ? ? ? 411 ALA A N 1 ATOM 3074 C CA . ALA A 1 431 ? 27.867 32.490 -3.356 1.00 23.35 ? ? ? ? ? 411 ALA A CA 1 ATOM 3075 C C . ALA A 1 431 ? 27.033 32.672 -4.602 1.00 22.86 ? ? ? ? ? 411 ALA A C 1 ATOM 3076 O O . ALA A 1 431 ? 27.545 33.129 -5.627 1.00 22.48 ? ? ? ? ? 411 ALA A O 1 ATOM 3077 C CB . ALA A 1 431 ? 28.440 31.071 -3.336 1.00 24.00 ? ? ? ? ? 411 ALA A CB 1 ATOM 3078 N N . ALA A 1 432 ? 25.756 32.309 -4.516 1.00 23.32 ? ? ? ? ? 412 ALA A N 1 ATOM 3079 C CA . ALA A 1 432 ? 24.846 32.397 -5.656 1.00 24.65 ? ? ? ? ? 412 ALA A CA 1 ATOM 3080 C C . ALA A 1 432 ? 24.629 33.790 -6.211 1.00 26.17 ? ? ? ? ? 412 ALA A C 1 ATOM 3081 O O . ALA A 1 432 ? 24.126 33.934 -7.333 1.00 24.93 ? ? ? ? ? 412 ALA A O 1 ATOM 3082 C CB . ALA A 1 432 ? 23.482 31.771 -5.284 1.00 27.83 ? ? ? ? ? 412 ALA A CB 1 ATOM 3083 N N . PHE A 1 433 ? 25.017 34.816 -5.455 1.00 22.24 ? ? ? ? ? 413 PHE A N 1 ATOM 3084 C CA . PHE A 1 433 ? 24.796 36.185 -5.899 1.00 23.38 ? ? ? ? ? 413 PHE A CA 1 ATOM 3085 C C . PHE A 1 433 ? 26.067 36.972 -6.198 1.00 21.56 ? ? ? ? ? 413 PHE A C 1 ATOM 3086 O O . PHE A 1 433 ? 26.014 38.178 -6.471 1.00 21.93 ? ? ? ? ? 413 PHE A O 1 ATOM 3087 C CB . PHE A 1 433 ? 23.961 36.898 -4.839 1.00 25.13 ? ? ? ? ? 413 PHE A CB 1 ATOM 3088 C CG . PHE A 1 433 ? 22.853 36.043 -4.311 1.00 23.45 ? ? ? ? ? 413 PHE A CG 1 ATOM 3089 C CD1 . PHE A 1 433 ? 21.863 35.567 -5.175 1.00 25.86 ? ? ? ? ? 413 PHE A CD1 1 ATOM 3090 C CD2 . PHE A 1 433 ? 22.861 35.604 -3.000 1.00 24.37 ? ? ? ? ? 413 PHE A CD2 1 ATOM 3091 C CE1 . PHE A 1 433 ? 20.903 34.671 -4.728 1.00 24.74 ? ? ? ? ? 413 PHE A CE1 1 ATOM 3092 C CE2 . PHE A 1 433 ? 21.900 34.709 -2.547 1.00 27.16 ? ? ? ? ? 413 PHE A CE2 1 ATOM 3093 C CZ . PHE A 1 433 ? 20.925 34.235 -3.420 1.00 28.67 ? ? ? ? ? 413 PHE A CZ 1 ATOM 3094 N N . LEU A 1 434 ? 27.205 36.286 -6.167 1.00 22.19 ? ? ? ? ? 414 LEU A N 1 ATOM 3095 C CA . LEU A 1 434 ? 28.478 36.951 -6.424 1.00 22.50 ? ? ? ? ? 414 LEU A CA 1 ATOM 3096 C C . LEU A 1 434 ? 28.782 37.120 -7.918 1.00 25.10 ? ? ? ? ? 414 LEU A C 1 ATOM 3097 O O . LEU A 1 434 ? 28.960 36.135 -8.643 1.00 28.02 ? ? ? ? ? 414 LEU A O 1 ATOM 3098 C CB . LEU A 1 434 ? 29.616 36.178 -5.746 1.00 20.54 ? ? ? ? ? 414 LEU A CB 1 ATOM 3099 C CG . LEU A 1 434 ? 29.456 35.854 -4.260 1.00 21.97 ? ? ? ? ? 414 LEU A CG 1 ATOM 3100 C CD1 . LEU A 1 434 ? 30.764 35.189 -3.744 1.00 18.87 ? ? ? ? ? 414 LEU A CD1 1 ATOM 3101 C CD2 . LEU A 1 434 ? 29.144 37.133 -3.470 1.00 20.51 ? ? ? ? ? 414 LEU A CD2 1 ATOM 3102 N N . SER A 1 435 ? 28.836 38.374 -8.372 1.00 23.00 ? ? ? ? ? 415 SER A N 1 ATOM 3103 C CA . SER A 1 435 ? 29.147 38.687 -9.765 1.00 24.44 ? ? ? ? ? 415 SER A CA 1 ATOM 3104 C C . SER A 1 435 ? 30.654 38.868 -9.966 1.00 25.02 ? ? ? ? ? 415 SER A C 1 ATOM 3105 O O . SER A 1 435 ? 31.141 38.850 -11.107 1.00 26.21 ? ? ? ? ? 415 SER A O 1 ATOM 3106 C CB . SER A 1 435 ? 28.420 39.973 -10.194 1.00 23.67 ? ? ? ? ? 415 SER A CB 1 ATOM 3107 O OG . SER A 1 435 ? 27.016 39.749 -10.209 1.00 30.79 ? ? ? ? ? 415 SER A OG 1 ATOM 3108 N N . LEU A 1 436 ? 31.377 39.042 -8.856 1.00 22.68 ? ? ? ? ? 416 LEU A N 1 ATOM 3109 C CA . LEU A 1 436 ? 32.831 39.226 -8.863 1.00 21.40 ? ? ? ? ? 416 LEU A CA 1 ATOM 3110 C C . LEU A 1 436 ? 33.444 38.058 -8.084 1.00 21.70 ? ? ? ? ? 416 LEU A C 1 ATOM 3111 O O . LEU A 1 436 ? 32.717 37.244 -7.523 1.00 20.55 ? ? ? ? ? 416 LEU A O 1 ATOM 3112 C CB . LEU A 1 436 ? 33.188 40.552 -8.180 1.00 22.33 ? ? ? ? ? 416 LEU A CB 1 ATOM 3113 C CG . LEU A 1 436 ? 32.481 41.777 -8.769 1.00 24.15 ? ? ? ? ? 416 LEU A CG 1 ATOM 3114 C CD1 . LEU A 1 436 ? 32.788 43.004 -7.927 1.00 25.82 ? ? ? ? ? 416 LEU A CD1 1 ATOM 3115 C CD2 . LEU A 1 436 ? 32.928 41.988 -10.236 1.00 25.65 ? ? ? ? ? 416 LEU A CD2 1 ATOM 3116 N N . HIS A 1 437 ? 34.774 37.955 -8.048 1.00 21.88 ? ? ? ? ? 417 HIS A N 1 ATOM 3117 C CA . HIS A 1 437 ? 35.387 36.864 -7.302 1.00 21.87 ? ? ? ? ? 417 HIS A CA 1 ATOM 3118 C C . HIS A 1 437 ? 35.235 37.147 -5.808 1.00 21.05 ? ? ? ? ? 417 HIS A C 1 ATOM 3119 O O . HIS A 1 437 ? 35.255 38.298 -5.391 1.00 20.50 ? ? ? ? ? 417 HIS A O 1 ATOM 3120 C CB . HIS A 1 437 ? 36.884 36.718 -7.655 1.00 23.39 ? ? ? ? ? 417 HIS A CB 1 ATOM 3121 C CG . HIS A 1 437 ? 37.523 35.501 -7.064 1.00 24.47 ? ? ? ? ? 417 HIS A CG 1 ATOM 3122 N ND1 . HIS A 1 437 ? 37.883 35.417 -5.736 1.00 24.41 ? ? ? ? ? 417 HIS A ND1 1 ATOM 3123 C CD2 . HIS A 1 437 ? 37.840 34.302 -7.618 1.00 22.07 ? ? ? ? ? 417 HIS A CD2 1 ATOM 3124 C CE1 . HIS A 1 437 ? 38.396 34.223 -5.494 1.00 25.46 ? ? ? ? ? 417 HIS A CE1 1 ATOM 3125 N NE2 . HIS A 1 437 ? 38.379 33.527 -6.622 1.00 26.10 ? ? ? ? ? 417 HIS A NE2 1 ATOM 3126 N N . PRO A 1 438 ? 35.042 36.097 -4.993 1.00 20.37 ? ? ? ? ? 418 PRO A N 1 ATOM 3127 C CA . PRO A 1 438 ? 34.892 36.234 -3.547 1.00 20.80 ? ? ? ? ? 418 PRO A CA 1 ATOM 3128 C C . PRO A 1 438 ? 35.925 37.166 -2.897 1.00 21.22 ? ? ? ? ? 418 PRO A C 1 ATOM 3129 O O . PRO A 1 438 ? 35.598 37.926 -1.975 1.00 20.07 ? ? ? ? ? 418 PRO A O 1 ATOM 3130 C CB . PRO A 1 438 ? 35.033 34.796 -3.063 1.00 18.74 ? ? ? ? ? 418 PRO A CB 1 ATOM 3131 C CG . PRO A 1 438 ? 34.290 34.048 -4.108 1.00 19.95 ? ? ? ? ? 418 PRO A CG 1 ATOM 3132 C CD . PRO A 1 438 ? 34.793 34.704 -5.405 1.00 20.08 ? ? ? ? ? 418 PRO A CD 1 ATOM 3133 N N . ILE A 1 439 ? 37.169 37.112 -3.376 1.00 20.32 ? ? ? ? ? 419 ILE A N 1 ATOM 3134 C CA . ILE A 1 439 ? 38.221 37.928 -2.797 1.00 20.28 ? ? ? ? ? 419 ILE A CA 1 ATOM 3135 C C . ILE A 1 439 ? 37.932 39.417 -2.915 1.00 21.24 ? ? ? ? ? 419 ILE A C 1 ATOM 3136 O O . ILE A 1 439 ? 38.327 40.203 -2.060 1.00 20.99 ? ? ? ? ? 419 ILE A O 1 ATOM 3137 C CB . ILE A 1 439 ? 39.622 37.614 -3.436 1.00 21.07 ? ? ? ? ? 419 ILE A CB 1 ATOM 3138 C CG1 . ILE A 1 439 ? 40.744 38.124 -2.525 1.00 22.45 ? ? ? ? ? 419 ILE A CG1 1 ATOM 3139 C CG2 . ILE A 1 439 ? 39.763 38.285 -4.806 1.00 21.22 ? ? ? ? ? 419 ILE A CG2 1 ATOM 3140 C CD1 . ILE A 1 439 ? 40.796 37.453 -1.150 1.00 20.70 ? ? ? ? ? 419 ILE A CD1 1 ATOM 3141 N N . GLN A 1 440 ? 37.222 39.803 -3.962 1.00 20.11 ? ? ? ? ? 420 GLN A N 1 ATOM 3142 C CA . GLN A 1 440 ? 36.917 41.211 -4.147 1.00 21.95 ? ? ? ? ? 420 GLN A CA 1 ATOM 3143 C C . GLN A 1 440 ? 35.935 41.721 -3.096 1.00 20.95 ? ? ? ? ? 420 GLN A C 1 ATOM 3144 O O . GLN A 1 440 ? 35.975 42.904 -2.741 1.00 20.43 ? ? ? ? ? 420 GLN A O 1 ATOM 3145 C CB . GLN A 1 440 ? 36.382 41.451 -5.558 1.00 23.46 ? ? ? ? ? 420 GLN A CB 1 ATOM 3146 C CG . GLN A 1 440 ? 37.466 41.222 -6.615 1.00 25.91 ? ? ? ? ? 420 GLN A CG 1 ATOM 3147 C CD . GLN A 1 440 ? 36.924 41.265 -8.030 1.00 27.05 ? ? ? ? ? 420 GLN A CD 1 ATOM 3148 O OE1 . GLN A 1 440 ? 36.611 40.234 -8.616 1.00 27.20 ? ? ? ? ? 420 GLN A OE1 1 ATOM 3149 N NE2 . GLN A 1 440 ? 36.800 42.467 -8.580 1.00 24.93 ? ? ? ? ? 420 GLN A NE2 1 ATOM 3150 N N . TYR A 1 441 ? 35.062 40.835 -2.603 1.00 20.69 ? ? ? ? ? 421 TYR A N 1 ATOM 3151 C CA . TYR A 1 441 ? 34.105 41.215 -1.569 1.00 20.05 ? ? ? ? ? 421 TYR A CA 1 ATOM 3152 C C . TYR A 1 441 ? 34.833 41.250 -0.228 1.00 20.93 ? ? ? ? ? 421 TYR A C 1 ATOM 3153 O O . TYR A 1 441 ? 34.594 42.129 0.601 1.00 19.97 ? ? ? ? ? 421 TYR A O 1 ATOM 3154 C CB . TYR A 1 441 ? 32.939 40.207 -1.500 1.00 19.78 ? ? ? ? ? 421 TYR A CB 1 ATOM 3155 C CG . TYR A 1 441 ? 32.123 40.143 -2.760 1.00 20.10 ? ? ? ? ? 421 TYR A CG 1 ATOM 3156 C CD1 . TYR A 1 441 ? 31.079 41.052 -3.000 1.00 19.83 ? ? ? ? ? 421 TYR A CD1 1 ATOM 3157 C CD2 . TYR A 1 441 ? 32.447 39.219 -3.769 1.00 22.24 ? ? ? ? ? 421 TYR A CD2 1 ATOM 3158 C CE1 . TYR A 1 441 ? 30.390 41.039 -4.221 1.00 17.84 ? ? ? ? ? 421 TYR A CE1 1 ATOM 3159 C CE2 . TYR A 1 441 ? 31.773 39.213 -4.991 1.00 22.83 ? ? ? ? ? 421 TYR A CE2 1 ATOM 3160 C CZ . TYR A 1 441 ? 30.744 40.130 -5.210 1.00 22.92 ? ? ? ? ? 421 TYR A CZ 1 ATOM 3161 O OH . TYR A 1 441 ? 30.112 40.145 -6.443 1.00 22.13 ? ? ? ? ? 421 TYR A OH 1 ATOM 3162 N N . ALA A 1 442 ? 35.728 40.289 -0.011 1.00 18.21 ? ? ? ? ? 422 ALA A N 1 ATOM 3163 C CA . ALA A 1 442 ? 36.465 40.245 1.243 1.00 18.08 ? ? ? ? ? 422 ALA A CA 1 ATOM 3164 C C . ALA A 1 442 ? 37.371 41.471 1.395 1.00 20.33 ? ? ? ? ? 422 ALA A C 1 ATOM 3165 O O . ALA A 1 442 ? 37.430 42.071 2.472 1.00 21.17 ? ? ? ? ? 422 ALA A O 1 ATOM 3166 C CB . ALA A 1 442 ? 37.288 38.938 1.331 1.00 20.54 ? ? ? ? ? 422 ALA A CB 1 ATOM 3167 N N . ASP A 1 443 ? 38.086 41.831 0.326 1.00 20.72 ? ? ? ? ? 423 ASP A N 1 ATOM 3168 C CA . ASP A 1 443 ? 38.959 42.994 0.366 1.00 22.72 ? ? ? ? ? 423 ASP A CA 1 ATOM 3169 C C . ASP A 1 443 ? 38.231 44.262 0.793 1.00 22.47 ? ? ? ? ? 423 ASP A C 1 ATOM 3170 O O . ASP A 1 443 ? 38.699 44.970 1.693 1.00 21.98 ? ? ? ? ? 423 ASP A O 1 ATOM 3171 C CB . ASP A 1 443 ? 39.606 43.234 -1.004 1.00 22.87 ? ? ? ? ? 423 ASP A CB 1 ATOM 3172 C CG . ASP A 1 443 ? 40.757 42.290 -1.273 1.00 26.82 ? ? ? ? ? 423 ASP A CG 1 ATOM 3173 O OD1 . ASP A 1 443 ? 41.128 41.497 -0.370 1.00 25.17 ? ? ? ? ? 423 ASP A OD1 1 ATOM 3174 O OD2 . ASP A 1 443 ? 41.286 42.355 -2.399 1.00 27.82 ? ? ? ? ? 423 ASP A OD2 1 ATOM 3175 N N . VAL A 1 444 ? 37.094 44.571 0.166 1.00 22.44 ? ? ? ? ? 424 VAL A N 1 ATOM 3176 C CA . VAL A 1 444 ? 36.395 45.810 0.545 1.00 21.55 ? ? ? ? ? 424 VAL A CA 1 ATOM 3177 C C . VAL A 1 444 ? 35.799 45.733 1.949 1.00 22.51 ? ? ? ? ? 424 VAL A C 1 ATOM 3178 O O . VAL A 1 444 ? 35.735 46.735 2.649 1.00 21.58 ? ? ? ? ? 424 VAL A O 1 ATOM 3179 C CB . VAL A 1 444 ? 35.306 46.224 -0.487 1.00 25.92 ? ? ? ? ? 424 VAL A CB 1 ATOM 3180 C CG1 . VAL A 1 444 ? 35.972 46.563 -1.829 1.00 28.61 ? ? ? ? ? 424 VAL A CG1 1 ATOM 3181 C CG2 . VAL A 1 444 ? 34.271 45.105 -0.664 1.00 24.50 ? ? ? ? ? 424 VAL A CG2 1 ATOM 3182 N N . LEU A 1 445 ? 35.364 44.549 2.377 1.00 20.78 ? ? ? ? ? 425 LEU A N 1 ATOM 3183 C CA . LEU A 1 445 ? 34.840 44.431 3.727 1.00 21.86 ? ? ? ? ? 425 LEU A CA 1 ATOM 3184 C C . LEU A 1 445 ? 35.947 44.743 4.745 1.00 21.36 ? ? ? ? ? 425 LEU A C 1 ATOM 3185 O O . LEU A 1 445 ? 35.739 45.501 5.687 1.00 20.95 ? ? ? ? ? 425 LEU A O 1 ATOM 3186 C CB . LEU A 1 445 ? 34.311 43.004 3.988 1.00 19.89 ? ? ? ? ? 425 LEU A CB 1 ATOM 3187 C CG . LEU A 1 445 ? 34.042 42.655 5.460 1.00 21.70 ? ? ? ? ? 425 LEU A CG 1 ATOM 3188 C CD1 . LEU A 1 445 ? 32.910 43.499 6.057 1.00 18.30 ? ? ? ? ? 425 LEU A CD1 1 ATOM 3189 C CD2 . LEU A 1 445 ? 33.718 41.164 5.556 1.00 20.11 ? ? ? ? ? 425 LEU A CD2 1 ATOM 3190 N N . VAL A 1 446 ? 37.124 44.144 4.570 1.00 20.21 ? ? ? ? ? 426 VAL A N 1 ATOM 3191 C CA . VAL A 1 446 ? 38.193 44.367 5.530 1.00 21.46 ? ? ? ? ? 426 VAL A CA 1 ATOM 3192 C C . VAL A 1 446 ? 38.750 45.801 5.483 1.00 21.51 ? ? ? ? ? 426 VAL A C 1 ATOM 3193 O O . VAL A 1 446 ? 39.229 46.319 6.505 1.00 21.37 ? ? ? ? ? 426 VAL A O 1 ATOM 3194 C CB . VAL A 1 446 ? 39.300 43.281 5.358 1.00 23.62 ? ? ? ? ? 426 VAL A CB 1 ATOM 3195 C CG1 . VAL A 1 446 ? 40.507 43.609 6.203 1.00 28.71 ? ? ? ? ? 426 VAL A CG1 1 ATOM 3196 C CG2 . VAL A 1 446 ? 38.711 41.907 5.764 1.00 21.66 ? ? ? ? ? 426 VAL A CG2 1 ATOM 3197 N N . GLU A 1 447 ? 38.672 46.438 4.316 1.00 22.28 ? ? ? ? ? 427 GLU A N 1 ATOM 3198 C CA . GLU A 1 447 ? 39.121 47.834 4.157 1.00 22.84 ? ? ? ? ? 427 GLU A CA 1 ATOM 3199 C C . GLU A 1 447 ? 38.197 48.731 5.004 1.00 21.20 ? ? ? ? ? 427 GLU A C 1 ATOM 3200 O O . GLU A 1 447 ? 38.656 49.637 5.713 1.00 19.75 ? ? ? ? ? 427 GLU A O 1 ATOM 3201 C CB . GLU A 1 447 ? 39.012 48.288 2.689 1.00 25.37 ? ? ? ? ? 427 GLU A CB 1 ATOM 3202 C CG . GLU A 1 447 ? 40.112 47.808 1.737 1.00 36.11 ? ? ? ? ? 427 GLU A CG 1 ATOM 3203 C CD . GLU A 1 447 ? 39.691 47.893 0.248 1.00 40.78 ? ? ? ? ? 427 GLU A CD 1 ATOM 3204 O OE1 . GLU A 1 447 ? 38.884 48.789 -0.122 1.00 40.42 ? ? ? ? ? 427 GLU A OE1 1 ATOM 3205 O OE2 . GLU A 1 447 ? 40.179 47.064 -0.555 1.00 42.98 ? ? ? ? ? 427 GLU A OE2 1 ATOM 3206 N N . ARG A 1 448 ? 36.885 48.507 4.900 1.00 20.26 ? ? ? ? ? 428 ARG A N 1 ATOM 3207 C CA . ARG A 1 448 ? 35.940 49.303 5.694 1.00 18.93 ? ? ? ? ? 428 ARG A CA 1 ATOM 3208 C C . ARG A 1 448 ? 36.127 49.024 7.188 1.00 18.85 ? ? ? ? ? 428 ARG A C 1 ATOM 3209 O O . ARG A 1 448 ? 36.062 49.938 8.004 1.00 19.32 ? ? ? ? ? 428 ARG A O 1 ATOM 3210 C CB . ARG A 1 448 ? 34.492 49.001 5.273 1.00 20.03 ? ? ? ? ? 428 ARG A CB 1 ATOM 3211 C CG . ARG A 1 448 ? 34.146 49.485 3.881 1.00 20.19 ? ? ? ? ? 428 ARG A CG 1 ATOM 3212 C CD . ARG A 1 448 ? 34.067 51.031 3.789 1.00 24.85 ? ? ? ? ? 428 ARG A CD 1 ATOM 3213 N NE . ARG A 1 448 ? 33.720 51.446 2.432 1.00 24.77 ? ? ? ? ? 428 ARG A NE 1 ATOM 3214 C CZ . ARG A 1 448 ? 34.035 52.610 1.877 1.00 25.98 ? ? ? ? ? 428 ARG A CZ 1 ATOM 3215 N NH1 . ARG A 1 448 ? 34.712 53.532 2.554 1.00 26.93 ? ? ? ? ? 428 ARG A NH1 1 ATOM 3216 N NH2 . ARG A 1 448 ? 33.705 52.832 0.616 1.00 25.42 ? ? ? ? ? 428 ARG A NH2 1 ATOM 3217 N N . MET A 1 449 ? 36.354 47.759 7.554 1.00 18.47 ? ? ? ? ? 429 MET A N 1 ATOM 3218 C CA . MET A 1 449 ? 36.567 47.410 8.947 1.00 18.34 ? ? ? ? ? 429 MET A CA 1 ATOM 3219 C C . MET A 1 449 ? 37.818 48.065 9.522 1.00 19.76 ? ? ? ? ? 429 MET A C 1 ATOM 3220 O O . MET A 1 449 ? 37.828 48.526 10.659 1.00 19.88 ? ? ? ? ? 429 MET A O 1 ATOM 3221 C CB . MET A 1 449 ? 36.720 45.890 9.093 1.00 19.15 ? ? ? ? ? 429 MET A CB 1 ATOM 3222 C CG . MET A 1 449 ? 35.413 45.129 8.876 1.00 18.00 ? ? ? ? ? 429 MET A CG 1 ATOM 3223 S SD . MET A 1 449 ? 35.760 43.345 8.921 1.00 21.37 ? ? ? ? ? 429 MET A SD 1 ATOM 3224 C CE . MET A 1 449 ? 36.333 43.178 10.609 1.00 23.67 ? ? ? ? ? 429 MET A CE 1 ATOM 3225 N N . LYS A 1 450 ? 38.890 48.077 8.736 1.00 20.19 ? ? ? ? ? 430 LYS A N 1 ATOM 3226 C CA . LYS A 1 450 ? 40.138 48.658 9.200 1.00 21.46 ? ? ? ? ? 430 LYS A CA 1 ATOM 3227 C C . LYS A 1 450 ? 39.937 50.145 9.512 1.00 20.25 ? ? ? ? ? 430 LYS A C 1 ATOM 3228 O O . LYS A 1 450 ? 40.404 50.629 10.540 1.00 22.20 ? ? ? ? ? 430 LYS A O 1 ATOM 3229 C CB . LYS A 1 450 ? 41.228 48.489 8.130 1.00 26.16 ? ? ? ? ? 430 LYS A CB 1 ATOM 3230 C CG . LYS A 1 450 ? 42.589 49.047 8.538 1.00 33.65 ? ? ? ? ? 430 LYS A CG 1 ATOM 3231 C CD . LYS A 1 450 ? 43.595 48.843 7.406 1.00 36.47 ? ? ? ? ? 430 LYS A CD 1 ATOM 3232 C CE . LYS A 1 450 ? 44.989 49.330 7.779 1.00 42.52 ? ? ? ? ? 430 LYS A CE 1 ATOM 3233 N NZ . LYS A 1 450 ? 45.931 49.091 6.635 1.00 44.03 ? ? ? ? ? 430 LYS A NZ 1 ATOM 3234 N N . ALA A 1 451 ? 39.225 50.855 8.645 1.00 19.24 ? ? ? ? ? 431 ALA A N 1 ATOM 3235 C CA . ALA A 1 451 ? 39.010 52.283 8.870 1.00 20.25 ? ? ? ? ? 431 ALA A CA 1 ATOM 3236 C C . ALA A 1 451 ? 38.202 52.600 10.131 1.00 21.89 ? ? ? ? ? 431 ALA A C 1 ATOM 3237 O O . ALA A 1 451 ? 38.466 53.601 10.792 1.00 21.19 ? ? ? ? ? 431 ALA A O 1 ATOM 3238 C CB . ALA A 1 451 ? 38.355 52.934 7.636 1.00 21.92 ? ? ? ? ? 431 ALA A CB 1 ATOM 3239 N N . SER A 1 452 ? 37.224 51.760 10.479 1.00 20.40 ? ? ? ? ? 432 SER A N 1 ATOM 3240 C CA . SER A 1 452 ? 36.427 52.018 11.675 1.00 19.63 ? ? ? ? ? 432 SER A CA 1 ATOM 3241 C C . SER A 1 452 ? 36.918 51.266 12.906 1.00 21.44 ? ? ? ? ? 432 SER A C 1 ATOM 3242 O O . SER A 1 452 ? 36.344 51.391 13.995 1.00 19.82 ? ? ? ? ? 432 SER A O 1 ATOM 3243 C CB . SER A 1 452 ? 34.967 51.652 11.407 1.00 20.02 ? ? ? ? ? 432 SER A CB 1 ATOM 3244 O OG . SER A 1 452 ? 34.831 50.258 11.228 1.00 20.74 ? ? ? ? ? 432 SER A OG 1 ATOM 3245 N N . GLY A 1 453 ? 37.989 50.495 12.737 1.00 20.20 ? ? ? ? ? 433 GLY A N 1 ATOM 3246 C CA . GLY A 1 453 ? 38.516 49.718 13.845 1.00 23.25 ? ? ? ? ? 433 GLY A CA 1 ATOM 3247 C C . GLY A 1 453 ? 37.588 48.575 14.236 1.00 23.10 ? ? ? ? ? 433 GLY A C 1 ATOM 3248 O O . GLY A 1 453 ? 37.619 48.108 15.372 1.00 22.27 ? ? ? ? ? 433 GLY A O 1 ATOM 3249 N N . ALA A 1 454 ? 36.765 48.115 13.298 1.00 21.15 ? ? ? ? ? 434 ALA A N 1 ATOM 3250 C CA . ALA A 1 454 ? 35.814 47.034 13.581 1.00 20.93 ? ? ? ? ? 434 ALA A CA 1 ATOM 3251 C C . ALA A 1 454 ? 36.524 45.720 13.870 1.00 23.71 ? ? ? ? ? 434 ALA A C 1 ATOM 3252 O O . ALA A 1 454 ? 37.538 45.429 13.257 1.00 22.86 ? ? ? ? ? 434 ALA A O 1 ATOM 3253 C CB . ALA A 1 454 ? 34.888 46.839 12.383 1.00 18.42 ? ? ? ? ? 434 ALA A CB 1 ATOM 3254 N N . GLU A 1 455 ? 35.975 44.921 14.781 1.00 24.43 ? ? ? ? ? 435 GLU A N 1 ATOM 3255 C CA . GLU A 1 455 ? 36.553 43.611 15.095 1.00 26.22 ? ? ? ? ? 435 GLU A CA 1 ATOM 3256 C C . GLU A 1 455 ? 35.572 42.570 14.583 1.00 25.57 ? ? ? ? ? 435 GLU A C 1 ATOM 3257 O O . GLU A 1 455 ? 34.362 42.773 14.662 1.00 24.92 ? ? ? ? ? 435 GLU A O 1 ATOM 3258 C CB . GLU A 1 455 ? 36.710 43.413 16.602 1.00 29.80 ? ? ? ? ? 435 GLU A CB 1 ATOM 3259 C CG . GLU A 1 455 ? 37.732 44.327 17.242 1.00 33.53 ? ? ? ? ? 435 GLU A CG 1 ATOM 3260 C CD . GLU A 1 455 ? 37.121 45.222 18.307 1.00 41.72 ? ? ? ? ? 435 GLU A CD 1 ATOM 3261 O OE1 . GLU A 1 455 ? 35.968 45.681 18.125 1.00 42.98 ? ? ? ? ? 435 GLU A OE1 1 ATOM 3262 O OE2 . GLU A 1 455 ? 37.806 45.482 19.323 1.00 47.18 ? ? ? ? ? 435 GLU A OE2 1 ATOM 3263 N N . ALA A 1 456 ? 36.098 41.460 14.074 1.00 23.09 ? ? ? ? ? 436 ALA A N 1 ATOM 3264 C CA . ALA A 1 456 ? 35.260 40.376 13.573 1.00 22.94 ? ? ? ? ? 436 ALA A CA 1 ATOM 3265 C C . ALA A 1 456 ? 35.365 39.170 14.514 1.00 22.25 ? ? ? ? ? 436 ALA A C 1 ATOM 3266 O O . ALA A 1 456 ? 36.425 38.908 15.070 1.00 21.78 ? ? ? ? ? 436 ALA A O 1 ATOM 3267 C CB . ALA A 1 456 ? 35.701 39.995 12.172 1.00 22.65 ? ? ? ? ? 436 ALA A CB 1 ATOM 3268 N N . TYR A 1 457 ? 34.261 38.447 14.692 1.00 21.12 ? ? ? ? ? 437 TYR A N 1 ATOM 3269 C CA . TYR A 1 457 ? 34.228 37.279 15.562 1.00 21.36 ? ? ? ? ? 437 TYR A CA 1 ATOM 3270 C C . TYR A 1 457 ? 33.554 36.109 14.869 1.00 23.14 ? ? ? ? ? 437 TYR A C 1 ATOM 3271 O O . TYR A 1 457 ? 32.551 36.297 14.161 1.00 21.26 ? ? ? ? ? 437 TYR A O 1 ATOM 3272 C CB . TYR A 1 457 ? 33.426 37.584 16.826 1.00 23.14 ? ? ? ? ? 437 TYR A CB 1 ATOM 3273 C CG . TYR A 1 457 ? 33.925 38.800 17.558 1.00 23.65 ? ? ? ? ? 437 TYR A CG 1 ATOM 3274 C CD1 . TYR A 1 457 ? 33.517 40.080 17.186 1.00 23.23 ? ? ? ? ? 437 TYR A CD1 1 ATOM 3275 C CD2 . TYR A 1 457 ? 34.857 38.670 18.595 1.00 24.45 ? ? ? ? ? 437 TYR A CD2 1 ATOM 3276 C CE1 . TYR A 1 457 ? 34.036 41.228 17.846 1.00 23.99 ? ? ? ? ? 437 TYR A CE1 1 ATOM 3277 C CE2 . TYR A 1 457 ? 35.370 39.788 19.244 1.00 26.60 ? ? ? ? ? 437 TYR A CE2 1 ATOM 3278 C CZ . TYR A 1 457 ? 34.956 41.065 18.866 1.00 26.38 ? ? ? ? ? 437 TYR A CZ 1 ATOM 3279 O OH . TYR A 1 457 ? 35.474 42.166 19.531 1.00 26.90 ? ? ? ? ? 437 TYR A OH 1 ATOM 3280 N N . LEU A 1 458 ? 34.109 34.913 15.063 1.00 23.12 ? ? ? ? ? 438 LEU A N 1 ATOM 3281 C CA . LEU A 1 458 ? 33.507 33.691 14.506 1.00 23.66 ? ? ? ? ? 438 LEU A CA 1 ATOM 3282 C C . LEU A 1 458 ? 32.763 33.106 15.715 1.00 23.11 ? ? ? ? ? 438 LEU A C 1 ATOM 3283 O O . LEU A 1 458 ? 33.368 32.836 16.743 1.00 23.55 ? ? ? ? ? 438 LEU A O 1 ATOM 3284 C CB . LEU A 1 458 ? 34.592 32.722 14.002 1.00 21.14 ? ? ? ? ? 438 LEU A CB 1 ATOM 3285 C CG . LEU A 1 458 ? 34.146 31.379 13.402 1.00 21.28 ? ? ? ? ? 438 LEU A CG 1 ATOM 3286 C CD1 . LEU A 1 458 ? 33.222 31.589 12.197 1.00 20.58 ? ? ? ? ? 438 LEU A CD1 1 ATOM 3287 C CD2 . LEU A 1 458 ? 35.390 30.580 13.021 1.00 20.00 ? ? ? ? ? 438 LEU A CD2 1 ATOM 3288 N N . VAL A 1 459 ? 31.449 32.940 15.591 1.00 23.25 ? ? ? ? ? 439 VAL A N 1 ATOM 3289 C CA . VAL A 1 459 ? 30.613 32.451 16.678 1.00 21.92 ? ? ? ? ? 439 VAL A CA 1 ATOM 3290 C C . VAL A 1 459 ? 29.919 31.144 16.323 1.00 24.63 ? ? ? ? ? 439 VAL A C 1 ATOM 3291 O O . VAL A 1 459 ? 29.124 31.091 15.390 1.00 23.34 ? ? ? ? ? 439 VAL A O 1 ATOM 3292 C CB . VAL A 1 459 ? 29.527 33.484 17.023 1.00 25.00 ? ? ? ? ? 439 VAL A CB 1 ATOM 3293 C CG1 . VAL A 1 459 ? 28.542 32.909 18.038 1.00 24.21 ? ? ? ? ? 439 VAL A CG1 1 ATOM 3294 C CG2 . VAL A 1 459 ? 30.185 34.756 17.557 1.00 23.27 ? ? ? ? ? 439 VAL A CG2 1 ATOM 3295 N N . ASN A 1 460 ? 30.243 30.094 17.071 1.00 25.16 ? ? ? ? ? 440 ASN A N 1 ATOM 3296 C CA . ASN A 1 460 ? 29.645 28.781 16.851 1.00 24.47 ? ? ? ? ? 440 ASN A CA 1 ATOM 3297 C C . ASN A 1 460 ? 28.388 28.651 17.705 1.00 26.12 ? ? ? ? ? 440 ASN A C 1 ATOM 3298 O O . ASN A 1 460 ? 28.462 28.579 18.937 1.00 26.98 ? ? ? ? ? 440 ASN A O 1 ATOM 3299 C CB . ASN A 1 460 ? 30.650 27.682 17.212 1.00 23.07 ? ? ? ? ? 440 ASN A CB 1 ATOM 3300 C CG . ASN A 1 460 ? 30.030 26.281 17.216 1.00 25.34 ? ? ? ? ? 440 ASN A CG 1 ATOM 3301 O OD1 . ASN A 1 460 ? 28.944 26.068 16.684 1.00 23.63 ? ? ? ? ? 440 ASN A OD1 1 ATOM 3302 N ND2 . ASN A 1 460 ? 30.740 25.323 17.812 1.00 24.52 ? ? ? ? ? 440 ASN A ND2 1 ATOM 3303 N N . THR A 1 461 ? 27.239 28.641 17.034 1.00 25.39 ? ? ? ? ? 441 THR A N 1 ATOM 3304 C CA . THR A 1 461 ? 25.946 28.504 17.697 1.00 26.26 ? ? ? ? ? 441 THR A CA 1 ATOM 3305 C C . THR A 1 461 ? 25.472 27.058 17.574 1.00 28.75 ? ? ? ? ? 441 THR A C 1 ATOM 3306 O O . THR A 1 461 ? 24.323 26.739 17.893 1.00 28.44 ? ? ? ? ? 441 THR A O 1 ATOM 3307 C CB . THR A 1 461 ? 24.880 29.413 17.042 1.00 25.15 ? ? ? ? ? 441 THR A CB 1 ATOM 3308 O OG1 . THR A 1 461 ? 24.636 28.996 15.686 1.00 23.57 ? ? ? ? ? 441 THR A OG1 1 ATOM 3309 C CG2 . THR A 1 461 ? 25.374 30.864 17.043 1.00 24.70 ? ? ? ? ? 441 THR A CG2 1 ATOM 3310 N N . GLY A 1 462 ? 26.377 26.198 17.114 1.00 27.32 ? ? ? ? ? 442 GLY A N 1 ATOM 3311 C CA . GLY A 1 462 ? 26.060 24.798 16.910 1.00 29.61 ? ? ? ? ? 442 GLY A CA 1 ATOM 3312 C C . GLY A 1 462 ? 26.236 23.863 18.096 1.00 31.71 ? ? ? ? ? 442 GLY A C 1 ATOM 3313 O O . GLY A 1 462 ? 25.575 24.019 19.130 1.00 33.72 ? ? ? ? ? 442 GLY A O 1 ATOM 3314 N N . TRP A 1 463 ? 27.145 22.902 17.941 1.00 29.94 ? ? ? ? ? 443 TRP A N 1 ATOM 3315 C CA . TRP A 1 463 ? 27.395 21.873 18.945 1.00 30.36 ? ? ? ? ? 443 TRP A CA 1 ATOM 3316 C C . TRP A 1 463 ? 28.815 21.864 19.522 1.00 30.11 ? ? ? ? ? 443 TRP A C 1 ATOM 3317 O O . TRP A 1 463 ? 29.731 22.496 18.993 1.00 29.86 ? ? ? ? ? 443 TRP A O 1 ATOM 3318 C CB . TRP A 1 463 ? 27.132 20.497 18.303 1.00 30.55 ? ? ? ? ? 443 TRP A CB 1 ATOM 3319 C CG . TRP A 1 463 ? 25.735 20.271 17.757 1.00 31.60 ? ? ? ? ? 443 TRP A CG 1 ATOM 3320 C CD1 . TRP A 1 463 ? 24.759 19.493 18.320 1.00 31.02 ? ? ? ? ? 443 TRP A CD1 1 ATOM 3321 C CD2 . TRP A 1 463 ? 25.170 20.791 16.534 1.00 31.03 ? ? ? ? ? 443 TRP A CD2 1 ATOM 3322 N NE1 . TRP A 1 463 ? 23.632 19.496 17.532 1.00 32.71 ? ? ? ? ? 443 TRP A NE1 1 ATOM 3323 C CE2 . TRP A 1 463 ? 23.853 20.284 16.433 1.00 32.53 ? ? ? ? ? 443 TRP A CE2 1 ATOM 3324 C CE3 . TRP A 1 463 ? 25.647 21.631 15.521 1.00 30.25 ? ? ? ? ? 443 TRP A CE3 1 ATOM 3325 C CZ2 . TRP A 1 463 ? 23.008 20.590 15.353 1.00 32.79 ? ? ? ? ? 443 TRP A CZ2 1 ATOM 3326 C CZ3 . TRP A 1 463 ? 24.804 21.935 14.447 1.00 29.80 ? ? ? ? ? 443 TRP A CZ3 1 ATOM 3327 C CH2 . TRP A 1 463 ? 23.501 21.416 14.374 1.00 33.76 ? ? ? ? ? 443 TRP A CH2 1 ATOM 3328 N N . ASN A 1 464 ? 28.998 21.143 20.627 1.00 31.05 ? ? ? ? ? 444 ASN A N 1 ATOM 3329 C CA . ASN A 1 464 ? 30.334 20.995 21.209 1.00 31.35 ? ? ? ? ? 444 ASN A CA 1 ATOM 3330 C C . ASN A 1 464 ? 30.531 19.521 21.567 1.00 32.28 ? ? ? ? ? 444 ASN A C 1 ATOM 3331 O O . ASN A 1 464 ? 29.761 18.680 21.106 1.00 31.67 ? ? ? ? ? 444 ASN A O 1 ATOM 3332 C CB . ASN A 1 464 ? 30.556 21.887 22.439 1.00 31.81 ? ? ? ? ? 444 ASN A CB 1 ATOM 3333 C CG . ASN A 1 464 ? 29.476 21.737 23.481 1.00 34.15 ? ? ? ? ? 444 ASN A CG 1 ATOM 3334 O OD1 . ASN A 1 464 ? 28.953 20.646 23.709 1.00 35.77 ? ? ? ? ? 444 ASN A OD1 1 ATOM 3335 N ND2 . ASN A 1 464 ? 29.146 22.842 24.144 1.00 37.99 ? ? ? ? ? 444 ASN A ND2 1 ATOM 3336 N N . GLY A 1 465 ? 31.549 19.231 22.379 1.00 33.88 ? ? ? ? ? 445 GLY A N 1 ATOM 3337 C CA . GLY A 1 465 ? 31.874 17.858 22.751 1.00 35.56 ? ? ? ? ? 445 GLY A CA 1 ATOM 3338 C C . GLY A 1 465 ? 30.821 17.031 23.471 1.00 37.96 ? ? ? ? ? 445 GLY A C 1 ATOM 3339 O O . GLY A 1 465 ? 30.887 15.793 23.466 1.00 38.62 ? ? ? ? ? 445 GLY A O 1 ATOM 3340 N N . THR A 1 466 ? 29.858 17.689 24.108 1.00 37.79 ? ? ? ? ? 446 THR A N 1 ATOM 3341 C CA . THR A 1 466 ? 28.803 16.952 24.804 1.00 39.07 ? ? ? ? ? 446 THR A CA 1 ATOM 3342 C C . THR A 1 466 ? 27.941 16.251 23.768 1.00 39.15 ? ? ? ? ? 446 THR A C 1 ATOM 3343 O O . THR A 1 466 ? 27.180 15.335 24.090 1.00 39.23 ? ? ? ? ? 446 THR A O 1 ATOM 3344 C CB . THR A 1 466 ? 27.882 17.890 25.608 1.00 40.68 ? ? ? ? ? 446 THR A CB 1 ATOM 3345 O OG1 . THR A 1 466 ? 27.249 18.816 24.714 1.00 41.44 ? ? ? ? ? 446 THR A OG1 1 ATOM 3346 C CG2 . THR A 1 466 ? 28.679 18.664 26.652 1.00 41.16 ? ? ? ? ? 446 THR A CG2 1 ATOM 3347 N N . GLY A 1 467 ? 28.055 16.697 22.522 1.00 38.46 ? ? ? ? ? 447 GLY A N 1 ATOM 3348 C CA . GLY A 1 467 ? 27.254 16.124 21.460 1.00 38.09 ? ? ? ? ? 447 GLY A CA 1 ATOM 3349 C C . GLY A 1 467 ? 25.940 16.864 21.357 1.00 37.00 ? ? ? ? ? 447 GLY A C 1 ATOM 3350 O O . GLY A 1 467 ? 25.129 16.601 20.471 1.00 37.26 ? ? ? ? ? 447 GLY A O 1 ATOM 3351 N N . LYS A 1 468 ? 25.730 17.796 22.281 1.00 36.84 ? ? ? ? ? 448 LYS A N 1 ATOM 3352 C CA . LYS A 1 468 ? 24.518 18.607 22.310 1.00 36.80 ? ? ? ? ? 448 LYS A CA 1 ATOM 3353 C C . LYS A 1 468 ? 24.829 20.033 21.853 1.00 36.69 ? ? ? ? ? 448 LYS A C 1 ATOM 3354 O O . LYS A 1 468 ? 25.986 20.444 21.774 1.00 32.63 ? ? ? ? ? 448 LYS A O 1 ATOM 3355 C CB . LYS A 1 468 ? 23.942 18.662 23.723 1.00 40.42 ? ? ? ? ? 448 LYS A CB 1 ATOM 3356 C CG . LYS A 1 468 ? 23.349 17.354 24.209 1.00 46.29 ? ? ? ? ? 448 LYS A CG 1 ATOM 3357 C CD . LYS A 1 468 ? 22.972 17.431 25.687 1.00 49.27 ? ? ? ? ? 448 LYS A CD 1 ATOM 3358 C CE . LYS A 1 468 ? 22.214 16.180 26.122 1.00 50.98 ? ? ? ? ? 448 LYS A CE 1 ATOM 3359 N NZ . LYS A 1 468 ? 22.937 14.925 25.741 1.00 50.38 ? ? ? ? ? 448 LYS A NZ 1 ATOM 3360 N N . ARG A 1 469 ? 23.775 20.782 21.572 1.00 36.49 ? ? ? ? ? 449 ARG A N 1 ATOM 3361 C CA . ARG A 1 469 ? 23.913 22.158 21.120 1.00 38.22 ? ? ? ? ? 449 ARG A CA 1 ATOM 3362 C C . ARG A 1 469 ? 24.330 23.085 22.244 1.00 36.99 ? ? ? ? ? 449 ARG A C 1 ATOM 3363 O O . ARG A 1 469 ? 23.987 22.873 23.405 1.00 37.11 ? ? ? ? ? 449 ARG A O 1 ATOM 3364 C CB . ARG A 1 469 ? 22.589 22.637 20.534 1.00 41.19 ? ? ? ? ? 449 ARG A CB 1 ATOM 3365 C CG . ARG A 1 469 ? 22.005 21.653 19.549 1.00 46.80 ? ? ? ? ? 449 ARG A CG 1 ATOM 3366 C CD . ARG A 1 469 ? 21.264 22.364 18.451 1.00 50.92 ? ? ? ? ? 449 ARG A CD 1 ATOM 3367 N NE . ARG A 1 469 ? 21.985 23.557 18.024 1.00 51.82 ? ? ? ? ? 449 ARG A NE 1 ATOM 3368 C CZ . ARG A 1 469 ? 21.793 24.156 16.854 1.00 53.33 ? ? ? ? ? 449 ARG A CZ 1 ATOM 3369 N NH1 . ARG A 1 469 ? 20.908 23.664 15.994 1.00 53.26 ? ? ? ? ? 449 ARG A NH1 1 ATOM 3370 N NH2 . ARG A 1 469 ? 22.473 25.247 16.552 1.00 53.28 ? ? ? ? ? 449 ARG A NH2 1 ATOM 3371 N N . ILE A 1 470 ? 25.084 24.120 21.895 1.00 35.37 ? ? ? ? ? 450 ILE A N 1 ATOM 3372 C CA . ILE A 1 470 ? 25.524 25.100 22.871 1.00 32.95 ? ? ? ? ? 450 ILE A CA 1 ATOM 3373 C C . ILE A 1 470 ? 24.245 25.797 23.346 1.00 33.31 ? ? ? ? ? 450 ILE A C 1 ATOM 3374 O O . ILE A 1 470 ? 23.345 26.040 22.550 1.00 33.04 ? ? ? ? ? 450 ILE A O 1 ATOM 3375 C CB . ILE A 1 470 ? 26.497 26.092 22.192 1.00 32.17 ? ? ? ? ? 450 ILE A CB 1 ATOM 3376 C CG1 . ILE A 1 470 ? 27.736 25.310 21.727 1.00 32.28 ? ? ? ? ? 450 ILE A CG1 1 ATOM 3377 C CG2 . ILE A 1 470 ? 26.859 27.229 23.140 1.00 31.63 ? ? ? ? ? 450 ILE A CG2 1 ATOM 3378 C CD1 . ILE A 1 470 ? 28.618 26.027 20.725 1.00 32.14 ? ? ? ? ? 450 ILE A CD1 1 ATOM 3379 N N . SER A 1 471 ? 24.142 26.119 24.630 1.00 36.44 ? ? ? ? ? 451 SER A N 1 ATOM 3380 C CA . SER A 1 471 ? 22.908 26.751 25.101 1.00 39.17 ? ? ? ? ? 451 SER A CA 1 ATOM 3381 C C . SER A 1 471 ? 22.735 28.159 24.552 1.00 40.86 ? ? ? ? ? 451 SER A C 1 ATOM 3382 O O . SER A 1 471 ? 23.714 28.876 24.360 1.00 41.66 ? ? ? ? ? 451 SER A O 1 ATOM 3383 C CB . SER A 1 471 ? 22.871 26.807 26.627 1.00 40.19 ? ? ? ? ? 451 SER A CB 1 ATOM 3384 O OG . SER A 1 471 ? 23.676 27.857 27.116 1.00 42.45 ? ? ? ? ? 451 SER A OG 1 ATOM 3385 N N . ILE A 1 472 ? 21.487 28.552 24.307 1.00 42.17 ? ? ? ? ? 452 ILE A N 1 ATOM 3386 C CA . ILE A 1 472 ? 21.206 29.883 23.794 1.00 43.53 ? ? ? ? ? 452 ILE A CA 1 ATOM 3387 C C . ILE A 1 472 ? 21.541 30.922 24.863 1.00 43.87 ? ? ? ? ? 452 ILE A C 1 ATOM 3388 O O . ILE A 1 472 ? 21.829 32.078 24.553 1.00 43.50 ? ? ? ? ? 452 ILE A O 1 ATOM 3389 C CB . ILE A 1 472 ? 19.737 30.019 23.368 1.00 46.29 ? ? ? ? ? 452 ILE A CB 1 ATOM 3390 C CG1 . ILE A 1 472 ? 19.485 31.438 22.847 1.00 48.38 ? ? ? ? ? 452 ILE A CG1 1 ATOM 3391 C CG2 . ILE A 1 472 ? 18.819 29.653 24.525 1.00 46.56 ? ? ? ? ? 452 ILE A CG2 1 ATOM 3392 C CD1 . ILE A 1 472 ? 18.086 31.666 22.284 1.00 52.37 ? ? ? ? ? 452 ILE A CD1 1 ATOM 3393 N N . LYS A 1 473 ? 21.503 30.511 26.126 1.00 42.46 ? ? ? ? ? 453 LYS A N 1 ATOM 3394 C CA . LYS A 1 473 ? 21.860 31.427 27.202 1.00 43.12 ? ? ? ? ? 453 LYS A CA 1 ATOM 3395 C C . LYS A 1 473 ? 23.316 31.846 27.000 1.00 40.49 ? ? ? ? ? 453 LYS A C 1 ATOM 3396 O O . LYS A 1 473 ? 23.656 33.025 27.094 1.00 38.09 ? ? ? ? ? 453 LYS A O 1 ATOM 3397 C CB . LYS A 1 473 ? 21.713 30.752 28.568 1.00 45.21 ? ? ? ? ? 453 LYS A CB 1 ATOM 3398 C CG . LYS A 1 473 ? 22.370 31.534 29.708 1.00 49.27 ? ? ? ? ? 453 LYS A CG 1 ATOM 3399 C CD . LYS A 1 473 ? 22.294 30.782 31.039 1.00 52.43 ? ? ? ? ? 453 LYS A CD 1 ATOM 3400 C CE . LYS A 1 473 ? 23.228 31.399 32.079 1.00 54.50 ? ? ? ? ? 453 LYS A CE 1 ATOM 3401 N NZ . LYS A 1 473 ? 22.898 32.827 32.357 1.00 55.46 ? ? ? ? ? 453 LYS A NZ 1 ATOM 3402 N N . ASP A 1 474 ? 24.181 30.876 26.724 1.00 38.20 ? ? ? ? ? 454 ASP A N 1 ATOM 3403 C CA . ASP A 1 474 ? 25.595 31.186 26.510 1.00 38.04 ? ? ? ? ? 454 ASP A CA 1 ATOM 3404 C C . ASP A 1 474 ? 25.811 31.975 25.215 1.00 36.42 ? ? ? ? ? 454 ASP A C 1 ATOM 3405 O O . ASP A 1 474 ? 26.598 32.922 25.180 1.00 37.06 ? ? ? ? ? 454 ASP A O 1 ATOM 3406 C CB . ASP A 1 474 ? 26.443 29.903 26.486 1.00 37.99 ? ? ? ? ? 454 ASP A CB 1 ATOM 3407 C CG . ASP A 1 474 ? 26.650 29.304 27.873 1.00 40.09 ? ? ? ? ? 454 ASP A CG 1 ATOM 3408 O OD1 . ASP A 1 474 ? 26.880 30.072 28.838 1.00 37.04 ? ? ? ? ? 454 ASP A OD1 1 ATOM 3409 O OD2 . ASP A 1 474 ? 26.603 28.058 27.996 1.00 40.65 ? ? ? ? ? 454 ASP A OD2 1 ATOM 3410 N N . THR A 1 475 ? 25.111 31.593 24.155 1.00 35.12 ? ? ? ? ? 455 THR A N 1 ATOM 3411 C CA . THR A 1 475 ? 25.251 32.279 22.876 1.00 33.87 ? ? ? ? ? 455 THR A CA 1 ATOM 3412 C C . THR A 1 475 ? 24.794 33.734 22.991 1.00 33.34 ? ? ? ? ? 455 THR A C 1 ATOM 3413 O O . THR A 1 475 ? 25.430 34.639 22.450 1.00 30.83 ? ? ? ? ? 455 THR A O 1 ATOM 3414 C CB . THR A 1 475 ? 24.452 31.555 21.797 1.00 35.07 ? ? ? ? ? 455 THR A CB 1 ATOM 3415 O OG1 . THR A 1 475 ? 24.988 30.235 21.637 1.00 35.08 ? ? ? ? ? 455 THR A OG1 1 ATOM 3416 C CG2 . THR A 1 475 ? 24.538 32.291 20.475 1.00 33.19 ? ? ? ? ? 455 THR A CG2 1 ATOM 3417 N N . ARG A 1 476 ? 23.689 33.966 23.688 1.00 33.02 ? ? ? ? ? 456 ARG A N 1 ATOM 3418 C CA . ARG A 1 476 ? 23.220 35.337 23.877 1.00 34.85 ? ? ? ? ? 456 ARG A CA 1 ATOM 3419 C C . ARG A 1 476 ? 24.243 36.107 24.728 1.00 34.64 ? ? ? ? ? 456 ARG A C 1 ATOM 3420 O O . ARG A 1 476 ? 24.483 37.298 24.515 1.00 34.12 ? ? ? ? ? 456 ARG A O 1 ATOM 3421 C CB . ARG A 1 476 ? 21.850 35.339 24.554 1.00 38.65 ? ? ? ? ? 456 ARG A CB 1 ATOM 3422 C CG . ARG A 1 476 ? 20.729 34.899 23.632 1.00 42.57 ? ? ? ? ? 456 ARG A CG 1 ATOM 3423 C CD . ARG A 1 476 ? 19.355 35.020 24.298 1.00 48.17 ? ? ? ? ? 456 ARG A CD 1 ATOM 3424 N NE . ARG A 1 476 ? 18.262 34.692 23.382 1.00 50.79 ? ? ? ? ? 456 ARG A NE 1 ATOM 3425 C CZ . ARG A 1 476 ? 17.996 35.356 22.258 1.00 54.62 ? ? ? ? ? 456 ARG A CZ 1 ATOM 3426 N NH1 . ARG A 1 476 ? 18.742 36.397 21.895 1.00 56.85 ? ? ? ? ? 456 ARG A NH1 1 ATOM 3427 N NH2 . ARG A 1 476 ? 16.981 34.979 21.490 1.00 56.25 ? ? ? ? ? 456 ARG A NH2 1 ATOM 3428 N N . GLY A 1 477 ? 24.848 35.421 25.694 1.00 32.68 ? ? ? ? ? 457 GLY A N 1 ATOM 3429 C CA . GLY A 1 477 ? 25.843 36.059 26.534 1.00 32.62 ? ? ? ? ? 457 GLY A CA 1 ATOM 3430 C C . GLY A 1 477 ? 27.060 36.448 25.710 1.00 32.14 ? ? ? ? ? 457 GLY A C 1 ATOM 3431 O O . GLY A 1 477 ? 27.700 37.467 25.964 1.00 31.53 ? ? ? ? ? 457 GLY A O 1 ATOM 3432 N N . ILE A 1 478 ? 27.372 35.619 24.720 1.00 31.02 ? ? ? ? ? 458 ILE A N 1 ATOM 3433 C CA . ILE A 1 478 ? 28.509 35.848 23.830 1.00 29.05 ? ? ? ? ? 458 ILE A CA 1 ATOM 3434 C C . ILE A 1 478 ? 28.245 37.039 22.912 1.00 28.18 ? ? ? ? ? 458 ILE A C 1 ATOM 3435 O O . ILE A 1 478 ? 29.112 37.897 22.724 1.00 28.19 ? ? ? ? ? 458 ILE A O 1 ATOM 3436 C CB . ILE A 1 478 ? 28.789 34.567 23.014 1.00 30.26 ? ? ? ? ? 458 ILE A CB 1 ATOM 3437 C CG1 . ILE A 1 478 ? 29.502 33.562 23.919 1.00 31.75 ? ? ? ? ? 458 ILE A CG1 1 ATOM 3438 C CG2 . ILE A 1 478 ? 29.612 34.875 21.760 1.00 28.44 ? ? ? ? ? 458 ILE A CG2 1 ATOM 3439 C CD1 . ILE A 1 478 ? 29.675 32.214 23.302 1.00 30.59 ? ? ? ? ? 458 ILE A CD1 1 ATOM 3440 N N . ILE A 1 479 ? 27.050 37.095 22.339 1.00 27.68 ? ? ? ? ? 459 ILE A N 1 ATOM 3441 C CA . ILE A 1 479 ? 26.693 38.221 21.480 1.00 29.40 ? ? ? ? ? 459 ILE A CA 1 ATOM 3442 C C . ILE A 1 479 ? 26.738 39.516 22.317 1.00 30.06 ? ? ? ? ? 459 ILE A C 1 ATOM 3443 O O . ILE A 1 479 ? 27.225 40.543 21.848 1.00 27.52 ? ? ? ? ? 459 ILE A O 1 ATOM 3444 C CB . ILE A 1 479 ? 25.268 38.028 20.859 1.00 29.81 ? ? ? ? ? 459 ILE A CB 1 ATOM 3445 C CG1 . ILE A 1 479 ? 25.245 36.769 19.977 1.00 29.25 ? ? ? ? ? 459 ILE A CG1 1 ATOM 3446 C CG2 . ILE A 1 479 ? 24.866 39.265 20.039 1.00 29.05 ? ? ? ? ? 459 ILE A CG2 1 ATOM 3447 C CD1 . ILE A 1 479 ? 26.269 36.760 18.819 1.00 29.77 ? ? ? ? ? 459 ILE A CD1 1 ATOM 3448 N N . ASP A 1 480 ? 26.241 39.463 23.559 1.00 29.90 ? ? ? ? ? 460 ASP A N 1 ATOM 3449 C CA . ASP A 1 480 ? 26.256 40.644 24.427 1.00 30.74 ? ? ? ? ? 460 ASP A CA 1 ATOM 3450 C C . ASP A 1 480 ? 27.683 41.108 24.705 1.00 28.56 ? ? ? ? ? 460 ASP A C 1 ATOM 3451 O O . ASP A 1 480 ? 27.960 42.308 24.701 1.00 27.61 ? ? ? ? ? 460 ASP A O 1 ATOM 3452 C CB . ASP A 1 480 ? 25.596 40.374 25.792 1.00 33.37 ? ? ? ? ? 460 ASP A CB 1 ATOM 3453 C CG . ASP A 1 480 ? 24.091 40.181 25.711 1.00 37.02 ? ? ? ? ? 460 ASP A CG 1 ATOM 3454 O OD1 . ASP A 1 480 ? 23.462 40.562 24.707 1.00 39.00 ? ? ? ? ? 460 ASP A OD1 1 ATOM 3455 O OD2 . ASP A 1 480 ? 23.531 39.637 26.689 1.00 41.29 ? ? ? ? ? 460 ASP A OD2 1 ATOM 3456 N N . ALA A 1 481 ? 28.582 40.156 24.950 1.00 28.03 ? ? ? ? ? 461 ALA A N 1 ATOM 3457 C CA . ALA A 1 481 ? 29.978 40.465 25.260 1.00 27.76 ? ? ? ? ? 461 ALA A CA 1 ATOM 3458 C C . ALA A 1 481 ? 30.675 41.074 24.060 1.00 27.71 ? ? ? ? ? 461 ALA A C 1 ATOM 3459 O O . ALA A 1 481 ? 31.587 41.908 24.206 1.00 27.41 ? ? ? ? ? 461 ALA A O 1 ATOM 3460 C CB . ALA A 1 481 ? 30.707 39.213 25.711 1.00 28.47 ? ? ? ? ? 461 ALA A CB 1 ATOM 3461 N N . ILE A 1 482 ? 30.259 40.642 22.873 1.00 25.67 ? ? ? ? ? 462 ILE A N 1 ATOM 3462 C CA . ILE A 1 482 ? 30.816 41.179 21.641 1.00 25.02 ? ? ? ? ? 462 ILE A CA 1 ATOM 3463 C C . ILE A 1 482 ? 30.354 42.625 21.493 1.00 25.12 ? ? ? ? ? 462 ILE A C 1 ATOM 3464 O O . ILE A 1 482 ? 31.161 43.536 21.303 1.00 25.57 ? ? ? ? ? 462 ILE A O 1 ATOM 3465 C CB . ILE A 1 482 ? 30.348 40.351 20.406 1.00 24.24 ? ? ? ? ? 462 ILE A CB 1 ATOM 3466 C CG1 . ILE A 1 482 ? 31.089 39.011 20.377 1.00 24.57 ? ? ? ? ? 462 ILE A CG1 1 ATOM 3467 C CG2 . ILE A 1 482 ? 30.615 41.118 19.116 1.00 21.66 ? ? ? ? ? 462 ILE A CG2 1 ATOM 3468 C CD1 . ILE A 1 482 ? 30.516 38.020 19.401 1.00 25.54 ? ? ? ? ? 462 ILE A CD1 1 ATOM 3469 N N . LEU A 1 483 ? 29.053 42.843 21.601 1.00 26.25 ? ? ? ? ? 463 LEU A N 1 ATOM 3470 C CA . LEU A 1 483 ? 28.524 44.185 21.443 1.00 28.60 ? ? ? ? ? 463 LEU A CA 1 ATOM 3471 C C . LEU A 1 483 ? 28.934 45.158 22.554 1.00 31.54 ? ? ? ? ? 463 LEU A C 1 ATOM 3472 O O . LEU A 1 483 ? 29.134 46.346 22.278 1.00 30.23 ? ? ? ? ? 463 LEU A O 1 ATOM 3473 C CB . LEU A 1 483 ? 26.997 44.139 21.308 1.00 29.23 ? ? ? ? ? 463 LEU A CB 1 ATOM 3474 C CG . LEU A 1 483 ? 26.487 43.310 20.121 1.00 27.95 ? ? ? ? ? 463 LEU A CG 1 ATOM 3475 C CD1 . LEU A 1 483 ? 24.981 43.229 20.169 1.00 28.34 ? ? ? ? ? 463 LEU A CD1 1 ATOM 3476 C CD2 . LEU A 1 483 ? 26.938 43.948 18.810 1.00 29.83 ? ? ? ? ? 463 LEU A CD2 1 ATOM 3477 N N . ASP A 1 484 ? 29.095 44.695 23.795 1.00 31.02 ? ? ? ? ? 464 ASP A N 1 ATOM 3478 C CA . ASP A 1 484 ? 29.477 45.662 24.822 1.00 32.31 ? ? ? ? ? 464 ASP A CA 1 ATOM 3479 C C . ASP A 1 484 ? 30.983 45.809 25.011 1.00 32.13 ? ? ? ? ? 464 ASP A C 1 ATOM 3480 O O . ASP A 1 484 ? 31.445 46.604 25.837 1.00 30.79 ? ? ? ? ? 464 ASP A O 1 ATOM 3481 C CB . ASP A 1 484 ? 28.753 45.397 26.160 1.00 32.41 ? ? ? ? ? 464 ASP A CB 1 ATOM 3482 C CG . ASP A 1 484 ? 29.232 44.145 26.880 1.00 34.82 ? ? ? ? ? 464 ASP A CG 1 ATOM 3483 O OD1 . ASP A 1 484 ? 30.375 43.697 26.671 1.00 36.65 ? ? ? ? ? 464 ASP A OD1 1 ATOM 3484 O OD2 . ASP A 1 484 ? 28.448 43.625 27.700 1.00 35.77 ? ? ? ? ? 464 ASP A OD2 1 ATOM 3485 N N . GLY A 1 485 ? 31.741 45.060 24.211 1.00 29.28 ? ? ? ? ? 465 GLY A N 1 ATOM 3486 C CA . GLY A 1 485 ? 33.190 45.128 24.245 1.00 30.20 ? ? ? ? ? 465 GLY A CA 1 ATOM 3487 C C . GLY A 1 485 ? 33.894 44.395 25.372 1.00 30.55 ? ? ? ? ? 465 GLY A C 1 ATOM 3488 O O . GLY A 1 485 ? 35.125 44.475 25.488 1.00 30.43 ? ? ? ? ? 465 GLY A O 1 ATOM 3489 N N . SER A 1 486 ? 33.139 43.677 26.197 1.00 31.86 ? ? ? ? ? 466 SER A N 1 ATOM 3490 C CA . SER A 1 486 ? 33.750 42.966 27.316 1.00 32.49 ? ? ? ? ? 466 SER A CA 1 ATOM 3491 C C . SER A 1 486 ? 34.695 41.877 26.814 1.00 33.17 ? ? ? ? ? 466 SER A C 1 ATOM 3492 O O . SER A 1 486 ? 35.694 41.559 27.460 1.00 32.31 ? ? ? ? ? 466 SER A O 1 ATOM 3493 C CB . SER A 1 486 ? 32.668 42.389 28.252 1.00 34.88 ? ? ? ? ? 466 SER A CB 1 ATOM 3494 O OG . SER A 1 486 ? 32.026 41.245 27.713 1.00 38.86 ? ? ? ? ? 466 SER A OG 1 ATOM 3495 N N . ILE A 1 487 ? 34.407 41.318 25.644 1.00 31.09 ? ? ? ? ? 467 ILE A N 1 ATOM 3496 C CA . ILE A 1 487 ? 35.290 40.294 25.116 1.00 30.19 ? ? ? ? ? 467 ILE A CA 1 ATOM 3497 C C . ILE A 1 487 ? 36.683 40.875 24.834 1.00 29.00 ? ? ? ? ? 467 ILE A C 1 ATOM 3498 O O . ILE A 1 487 ? 37.693 40.174 24.899 1.00 26.93 ? ? ? ? ? 467 ILE A O 1 ATOM 3499 C CB . ILE A 1 487 ? 34.681 39.645 23.832 1.00 29.20 ? ? ? ? ? 467 ILE A CB 1 ATOM 3500 C CG1 . ILE A 1 487 ? 35.588 38.522 23.336 1.00 29.47 ? ? ? ? ? 467 ILE A CG1 1 ATOM 3501 C CG2 . ILE A 1 487 ? 34.457 40.703 22.746 1.00 30.52 ? ? ? ? ? 467 ILE A CG2 1 ATOM 3502 C CD1 . ILE A 1 487 ? 34.843 37.513 22.461 1.00 28.00 ? ? ? ? ? 467 ILE A CD1 1 ATOM 3503 N N . GLU A 1 488 ? 36.743 42.175 24.555 1.00 30.66 ? ? ? ? ? 468 GLU A N 1 ATOM 3504 C CA . GLU A 1 488 ? 38.018 42.807 24.255 1.00 32.49 ? ? ? ? ? 468 GLU A CA 1 ATOM 3505 C C . GLU A 1 488 ? 38.860 42.990 25.516 1.00 35.14 ? ? ? ? ? 468 GLU A C 1 ATOM 3506 O O . GLU A 1 488 ? 40.064 43.211 25.438 1.00 36.17 ? ? ? ? ? 468 GLU A O 1 ATOM 3507 C CB . GLU A 1 488 ? 37.785 44.150 23.542 1.00 33.56 ? ? ? ? ? 468 GLU A CB 1 ATOM 3508 C CG . GLU A 1 488 ? 37.228 43.984 22.119 1.00 34.07 ? ? ? ? ? 468 GLU A CG 1 ATOM 3509 C CD . GLU A 1 488 ? 38.106 43.091 21.249 1.00 38.65 ? ? ? ? ? 468 GLU A CD 1 ATOM 3510 O OE1 . GLU A 1 488 ? 39.310 43.414 21.084 1.00 39.36 ? ? ? ? ? 468 GLU A OE1 1 ATOM 3511 O OE2 . GLU A 1 488 ? 37.600 42.064 20.734 1.00 35.26 ? ? ? ? ? 468 GLU A OE2 1 ATOM 3512 N N . LYS A 1 489 ? 38.220 42.862 26.672 1.00 35.61 ? ? ? ? ? 469 LYS A N 1 ATOM 3513 C CA . LYS A 1 489 ? 38.898 43.008 27.955 1.00 38.32 ? ? ? ? ? 469 LYS A CA 1 ATOM 3514 C C . LYS A 1 489 ? 39.324 41.657 28.530 1.00 36.81 ? ? ? ? ? 469 LYS A C 1 ATOM 3515 O O . LYS A 1 489 ? 40.067 41.605 29.500 1.00 37.46 ? ? ? ? ? 469 LYS A O 1 ATOM 3516 C CB . LYS A 1 489 ? 37.969 43.690 28.963 1.00 38.22 ? ? ? ? ? 469 LYS A CB 1 ATOM 3517 C CG . LYS A 1 489 ? 37.566 45.106 28.593 1.00 43.17 ? ? ? ? ? 469 LYS A CG 1 ATOM 3518 C CD . LYS A 1 489 ? 36.468 45.596 29.527 1.00 47.45 ? ? ? ? ? 469 LYS A CD 1 ATOM 3519 C CE . LYS A 1 489 ? 35.948 46.967 29.122 1.00 50.49 ? ? ? ? ? 469 LYS A CE 1 ATOM 3520 N NZ . LYS A 1 489 ? 34.737 47.357 29.917 1.00 53.01 ? ? ? ? ? 469 LYS A NZ 1 ATOM 3521 N N . ALA A 1 490 ? 38.872 40.569 27.918 1.00 35.51 ? ? ? ? ? 470 ALA A N 1 ATOM 3522 C CA . ALA A 1 490 ? 39.181 39.228 28.419 1.00 35.87 ? ? ? ? ? 470 ALA A CA 1 ATOM 3523 C C . ALA A 1 490 ? 40.603 38.734 28.197 1.00 34.89 ? ? ? ? ? 470 ALA A C 1 ATOM 3524 O O . ALA A 1 490 ? 41.278 39.145 27.251 1.00 34.75 ? ? ? ? ? 470 ALA A O 1 ATOM 3525 C CB . ALA A 1 490 ? 38.205 38.218 27.810 1.00 34.14 ? ? ? ? ? 470 ALA A CB 1 ATOM 3526 N N . GLU A 1 491 ? 41.055 37.845 29.081 1.00 36.23 ? ? ? ? ? 471 GLU A N 1 ATOM 3527 C CA . GLU A 1 491 ? 42.376 37.243 28.921 1.00 36.56 ? ? ? ? ? 471 GLU A CA 1 ATOM 3528 C C . GLU A 1 491 ? 42.153 36.286 27.745 1.00 35.49 ? ? ? ? ? 471 GLU A C 1 ATOM 3529 O O . GLU A 1 491 ? 41.131 35.613 27.693 1.00 34.48 ? ? ? ? ? 471 GLU A O 1 ATOM 3530 C CB . GLU A 1 491 ? 42.784 36.457 30.172 1.00 39.01 ? ? ? ? ? 471 GLU A CB 1 ATOM 3531 C CG . GLU A 1 491 ? 43.969 35.512 29.920 1.00 46.16 ? ? ? ? ? 471 GLU A CG 1 ATOM 3532 C CD . GLU A 1 491 ? 44.579 34.936 31.198 1.00 50.61 ? ? ? ? ? 471 GLU A CD 1 ATOM 3533 O OE1 . GLU A 1 491 ? 43.819 34.614 32.148 1.00 52.53 ? ? ? ? ? 471 GLU A OE1 1 ATOM 3534 O OE2 . GLU A 1 491 ? 45.824 34.794 31.238 1.00 52.80 ? ? ? ? ? 471 GLU A OE2 1 ATOM 3535 N N . MET A 1 492 ? 43.097 36.225 26.815 1.00 34.12 ? ? ? ? ? 472 MET A N 1 ATOM 3536 C CA . MET A 1 492 ? 42.931 35.383 25.642 1.00 35.89 ? ? ? ? ? 472 MET A CA 1 ATOM 3537 C C . MET A 1 492 ? 43.867 34.192 25.570 1.00 35.39 ? ? ? ? ? 472 MET A C 1 ATOM 3538 O O . MET A 1 492 ? 45.013 34.253 26.005 1.00 35.56 ? ? ? ? ? 472 MET A O 1 ATOM 3539 C CB . MET A 1 492 ? 43.131 36.211 24.362 1.00 36.21 ? ? ? ? ? 472 MET A CB 1 ATOM 3540 C CG . MET A 1 492 ? 42.257 37.466 24.235 1.00 37.63 ? ? ? ? ? 472 MET A CG 1 ATOM 3541 S SD . MET A 1 492 ? 40.500 37.088 24.177 1.00 40.65 ? ? ? ? ? 472 MET A SD 1 ATOM 3542 C CE . MET A 1 492 ? 40.364 36.385 22.569 1.00 39.40 ? ? ? ? ? 472 MET A CE 1 ATOM 3543 N N . GLY A 1 493 ? 43.355 33.107 25.005 1.00 34.39 ? ? ? ? ? 473 GLY A N 1 ATOM 3544 C CA . GLY A 1 493 ? 44.153 31.918 24.794 1.00 32.32 ? ? ? ? ? 473 GLY A CA 1 ATOM 3545 C C . GLY A 1 493 ? 44.117 31.702 23.286 1.00 33.68 ? ? ? ? ? 473 GLY A C 1 ATOM 3546 O O . GLY A 1 493 ? 43.530 32.509 22.554 1.00 31.89 ? ? ? ? ? 473 GLY A O 1 ATOM 3547 N N . GLU A 1 494 ? 44.745 30.634 22.810 1.00 31.64 ? ? ? ? ? 474 GLU A N 1 ATOM 3548 C CA . GLU A 1 494 ? 44.734 30.337 21.391 1.00 31.98 ? ? ? ? ? 474 GLU A CA 1 ATOM 3549 C C . GLU A 1 494 ? 44.474 28.861 21.116 1.00 31.60 ? ? ? ? ? 474 GLU A C 1 ATOM 3550 O O . GLU A 1 494 ? 45.168 27.974 21.627 1.00 31.05 ? ? ? ? ? 474 GLU A O 1 ATOM 3551 C CB . GLU A 1 494 ? 46.044 30.748 20.718 1.00 33.95 ? ? ? ? ? 474 GLU A CB 1 ATOM 3552 C CG . GLU A 1 494 ? 46.016 30.461 19.220 1.00 39.75 ? ? ? ? ? 474 GLU A CG 1 ATOM 3553 C CD . GLU A 1 494 ? 47.245 30.941 18.487 1.00 43.55 ? ? ? ? ? 474 GLU A CD 1 ATOM 3554 O OE1 . GLU A 1 494 ? 47.464 32.170 18.442 1.00 48.24 ? ? ? ? ? 474 GLU A OE1 1 ATOM 3555 O OE2 . GLU A 1 494 ? 47.995 30.086 17.954 1.00 46.85 ? ? ? ? ? 474 GLU A OE2 1 ATOM 3556 N N . LEU A 1 495 ? 43.462 28.607 20.304 1.00 28.05 ? ? ? ? ? 475 LEU A N 1 ATOM 3557 C CA . LEU A 1 495 ? 43.102 27.247 19.938 1.00 28.20 ? ? ? ? ? 475 LEU A CA 1 ATOM 3558 C C . LEU A 1 495 ? 44.051 26.753 18.840 1.00 28.59 ? ? ? ? ? 475 LEU A C 1 ATOM 3559 O O . LEU A 1 495 ? 44.251 27.434 17.834 1.00 28.30 ? ? ? ? ? 475 LEU A O 1 ATOM 3560 C CB . LEU A 1 495 ? 41.656 27.221 19.435 1.00 26.67 ? ? ? ? ? 475 LEU A CB 1 ATOM 3561 C CG . LEU A 1 495 ? 41.074 25.828 19.184 1.00 29.52 ? ? ? ? ? 475 LEU A CG 1 ATOM 3562 C CD1 . LEU A 1 495 ? 40.747 25.175 20.523 1.00 27.67 ? ? ? ? ? 475 LEU A CD1 1 ATOM 3563 C CD2 . LEU A 1 495 ? 39.817 25.941 18.322 1.00 26.62 ? ? ? ? ? 475 LEU A CD2 1 ATOM 3564 N N . PRO A 1 496 ? 44.640 25.548 19.011 1.00 29.49 ? ? ? ? ? 476 PRO A N 1 ATOM 3565 C CA . PRO A 1 496 ? 45.566 24.972 18.027 1.00 29.12 ? ? ? ? ? 476 PRO A CA 1 ATOM 3566 C C . PRO A 1 496 ? 44.867 24.612 16.711 1.00 27.01 ? ? ? ? ? 476 PRO A C 1 ATOM 3567 O O . PRO A 1 496 ? 43.637 24.549 16.654 1.00 26.43 ? ? ? ? ? 476 PRO A O 1 ATOM 3568 C CB . PRO A 1 496 ? 46.092 23.706 18.724 1.00 32.53 ? ? ? ? ? 476 PRO A CB 1 ATOM 3569 C CG . PRO A 1 496 ? 45.757 23.903 20.175 1.00 33.18 ? ? ? ? ? 476 PRO A CG 1 ATOM 3570 C CD . PRO A 1 496 ? 44.456 24.638 20.155 1.00 30.54 ? ? ? ? ? 476 PRO A CD 1 ATOM 3571 N N . ILE A 1 497 ? 45.672 24.339 15.681 1.00 26.89 ? ? ? ? ? 477 ILE A N 1 ATOM 3572 C CA . ILE A 1 497 ? 45.189 23.959 14.344 1.00 26.80 ? ? ? ? ? 477 ILE A CA 1 ATOM 3573 C C . ILE A 1 497 ? 44.539 25.138 13.606 1.00 27.16 ? ? ? ? ? 477 ILE A C 1 ATOM 3574 O O . ILE A 1 497 ? 44.977 25.520 12.516 1.00 26.38 ? ? ? ? ? 477 ILE A O 1 ATOM 3575 C CB . ILE A 1 497 ? 44.189 22.777 14.407 1.00 27.87 ? ? ? ? ? 477 ILE A CB 1 ATOM 3576 C CG1 . ILE A 1 497 ? 44.890 21.528 14.969 1.00 28.05 ? ? ? ? ? 477 ILE A CG1 1 ATOM 3577 C CG2 . ILE A 1 497 ? 43.691 22.453 13.002 1.00 26.59 ? ? ? ? ? 477 ILE A CG2 1 ATOM 3578 C CD1 . ILE A 1 497 ? 43.978 20.328 15.175 1.00 28.85 ? ? ? ? ? 477 ILE A CD1 1 ATOM 3579 N N . PHE A 1 498 ? 43.491 25.704 14.189 1.00 26.03 ? ? ? ? ? 478 PHE A N 1 ATOM 3580 C CA . PHE A 1 498 ? 42.827 26.853 13.570 1.00 25.47 ? ? ? ? ? 478 PHE A CA 1 ATOM 3581 C C . PHE A 1 498 ? 43.507 28.150 13.987 1.00 25.35 ? ? ? ? ? 478 PHE A C 1 ATOM 3582 O O . PHE A 1 498 ? 43.324 29.195 13.349 1.00 28.18 ? ? ? ? ? 478 PHE A O 1 ATOM 3583 C CB . PHE A 1 498 ? 41.350 26.889 13.978 1.00 26.59 ? ? ? ? ? 478 PHE A CB 1 ATOM 3584 C CG . PHE A 1 498 ? 40.548 25.755 13.400 1.00 27.14 ? ? ? ? ? 478 PHE A CG 1 ATOM 3585 C CD1 . PHE A 1 498 ? 40.653 24.464 13.927 1.00 28.07 ? ? ? ? ? 478 PHE A CD1 1 ATOM 3586 C CD2 . PHE A 1 498 ? 39.756 25.959 12.271 1.00 27.55 ? ? ? ? ? 478 PHE A CD2 1 ATOM 3587 C CE1 . PHE A 1 498 ? 39.974 23.389 13.331 1.00 27.36 ? ? ? ? ? 478 PHE A CE1 1 ATOM 3588 C CE2 . PHE A 1 498 ? 39.072 24.894 11.662 1.00 28.84 ? ? ? ? ? 478 PHE A CE2 1 ATOM 3589 C CZ . PHE A 1 498 ? 39.188 23.601 12.199 1.00 29.09 ? ? ? ? ? 478 PHE A CZ 1 ATOM 3590 N N . ASN A 1 499 ? 44.279 28.087 15.073 1.00 25.14 ? ? ? ? ? 479 ASN A N 1 ATOM 3591 C CA . ASN A 1 499 ? 44.994 29.253 15.600 1.00 24.71 ? ? ? ? ? 479 ASN A CA 1 ATOM 3592 C C . ASN A 1 499 ? 44.036 30.422 15.826 1.00 25.24 ? ? ? ? ? 479 ASN A C 1 ATOM 3593 O O . ASN A 1 499 ? 44.271 31.556 15.386 1.00 24.75 ? ? ? ? ? 479 ASN A O 1 ATOM 3594 C CB . ASN A 1 499 ? 46.108 29.613 14.637 1.00 27.44 ? ? ? ? ? 479 ASN A CB 1 ATOM 3595 C CG . ASN A 1 499 ? 47.100 28.464 14.469 1.00 29.42 ? ? ? ? ? 479 ASN A CG 1 ATOM 3596 O OD1 . ASN A 1 499 ? 47.397 28.029 13.359 1.00 34.38 ? ? ? ? ? 479 ASN A OD1 1 ATOM 3597 N ND2 . ASN A 1 499 ? 47.603 27.964 15.585 1.00 32.58 ? ? ? ? ? 479 ASN A ND2 1 ATOM 3598 N N . LEU A 1 500 ? 42.954 30.117 16.530 1.00 25.11 ? ? ? ? ? 480 LEU A N 1 ATOM 3599 C CA . LEU A 1 500 ? 41.918 31.096 16.845 1.00 24.48 ? ? ? ? ? 480 LEU A CA 1 ATOM 3600 C C . LEU A 1 500 ? 42.083 31.660 18.247 1.00 24.53 ? ? ? ? ? 480 LEU A C 1 ATOM 3601 O O . LEU A 1 500 ? 42.269 30.904 19.198 1.00 25.95 ? ? ? ? ? 480 LEU A O 1 ATOM 3602 C CB . LEU A 1 500 ? 40.548 30.432 16.721 1.00 23.89 ? ? ? ? ? 480 LEU A CB 1 ATOM 3603 C CG . LEU A 1 500 ? 40.176 30.086 15.277 1.00 24.92 ? ? ? ? ? 480 LEU A CG 1 ATOM 3604 C CD1 . LEU A 1 500 ? 38.907 29.243 15.261 1.00 24.52 ? ? ? ? ? 480 LEU A CD1 1 ATOM 3605 C CD2 . LEU A 1 500 ? 39.973 31.385 14.490 1.00 24.24 ? ? ? ? ? 480 LEU A CD2 1 ATOM 3606 N N . ALA A 1 501 ? 42.013 32.987 18.380 1.00 25.05 ? ? ? ? ? 481 ALA A N 1 ATOM 3607 C CA . ALA A 1 501 ? 42.136 33.634 19.689 1.00 24.49 ? ? ? ? ? 481 ALA A CA 1 ATOM 3608 C C . ALA A 1 501 ? 40.800 33.459 20.416 1.00 25.98 ? ? ? ? ? 481 ALA A C 1 ATOM 3609 O O . ALA A 1 501 ? 39.740 33.819 19.878 1.00 24.45 ? ? ? ? ? 481 ALA A O 1 ATOM 3610 C CB . ALA A 1 501 ? 42.456 35.143 19.514 1.00 26.07 ? ? ? ? ? 481 ALA A CB 1 ATOM 3611 N N . ILE A 1 502 ? 40.826 32.885 21.619 1.00 24.44 ? ? ? ? ? 482 ILE A N 1 ATOM 3612 C CA . ILE A 1 502 ? 39.584 32.679 22.353 1.00 24.42 ? ? ? ? ? 482 ILE A CA 1 ATOM 3613 C C . ILE A 1 502 ? 39.683 33.231 23.772 1.00 27.02 ? ? ? ? ? 482 ILE A C 1 ATOM 3614 O O . ILE A 1 502 ? 40.746 33.147 24.398 1.00 26.76 ? ? ? ? ? 482 ILE A O 1 ATOM 3615 C CB . ILE A 1 502 ? 39.238 31.175 22.448 1.00 26.09 ? ? ? ? ? 482 ILE A CB 1 ATOM 3616 C CG1 . ILE A 1 502 ? 40.396 30.428 23.111 1.00 27.34 ? ? ? ? ? 482 ILE A CG1 1 ATOM 3617 C CG2 . ILE A 1 502 ? 38.949 30.596 21.043 1.00 24.05 ? ? ? ? ? 482 ILE A CG2 1 ATOM 3618 C CD1 . ILE A 1 502 ? 40.113 28.925 23.304 1.00 28.56 ? ? ? ? ? 482 ILE A CD1 1 ATOM 3619 N N . PRO A 1 503 ? 38.581 33.807 24.295 1.00 27.28 ? ? ? ? ? 483 PRO A N 1 ATOM 3620 C CA . PRO A 1 503 ? 38.574 34.364 25.656 1.00 29.06 ? ? ? ? ? 483 PRO A CA 1 ATOM 3621 C C . PRO A 1 503 ? 38.502 33.244 26.705 1.00 31.07 ? ? ? ? ? 483 PRO A C 1 ATOM 3622 O O . PRO A 1 503 ? 37.864 32.211 26.477 1.00 30.98 ? ? ? ? ? 483 PRO A O 1 ATOM 3623 C CB . PRO A 1 503 ? 37.329 35.248 25.660 1.00 29.05 ? ? ? ? ? 483 PRO A CB 1 ATOM 3624 C CG . PRO A 1 503 ? 36.384 34.479 24.770 1.00 28.96 ? ? ? ? ? 483 PRO A CG 1 ATOM 3625 C CD . PRO A 1 503 ? 37.300 34.074 23.613 1.00 27.62 ? ? ? ? ? 483 PRO A CD 1 ATOM 3626 N N . LYS A 1 504 ? 39.172 33.454 27.839 1.00 32.13 ? ? ? ? ? 484 LYS A N 1 ATOM 3627 C CA . LYS A 1 504 ? 39.195 32.477 28.931 1.00 34.98 ? ? ? ? ? 484 LYS A CA 1 ATOM 3628 C C . LYS A 1 504 ? 37.905 32.566 29.737 1.00 35.49 ? ? ? ? ? 484 LYS A C 1 ATOM 3629 O O . LYS A 1 504 ? 37.461 31.588 30.346 1.00 37.37 ? ? ? ? ? 484 LYS A O 1 ATOM 3630 C CB . LYS A 1 504 ? 40.359 32.764 29.876 1.00 37.72 ? ? ? ? ? 484 LYS A CB 1 ATOM 3631 C CG . LYS A 1 504 ? 41.720 32.899 29.233 1.00 41.54 ? ? ? ? ? 484 LYS A CG 1 ATOM 3632 C CD . LYS A 1 504 ? 42.320 31.566 28.920 1.00 42.71 ? ? ? ? ? 484 LYS A CD 1 ATOM 3633 C CE . LYS A 1 504 ? 43.832 31.658 28.984 1.00 44.15 ? ? ? ? ? 484 LYS A CE 1 ATOM 3634 N NZ . LYS A 1 504 ? 44.464 30.385 28.559 1.00 47.77 ? ? ? ? ? 484 LYS A NZ 1 ATOM 3635 N N . ALA A 1 505 ? 37.309 33.753 29.750 1.00 34.02 ? ? ? ? ? 485 ALA A N 1 ATOM 3636 C CA . ALA A 1 505 ? 36.085 33.975 30.491 1.00 32.92 ? ? ? ? ? 485 ALA A CA 1 ATOM 3637 C C . ALA A 1 505 ? 35.324 35.170 29.929 1.00 33.85 ? ? ? ? ? 485 ALA A C 1 ATOM 3638 O O . ALA A 1 505 ? 35.914 36.058 29.315 1.00 33.78 ? ? ? ? ? 485 ALA A O 1 ATOM 3639 C CB . ALA A 1 505 ? 36.420 34.221 31.962 1.00 35.94 ? ? ? ? ? 485 ALA A CB 1 ATOM 3640 N N . LEU A 1 506 ? 34.013 35.183 30.140 1.00 32.42 ? ? ? ? ? 486 LEU A N 1 ATOM 3641 C CA . LEU A 1 506 ? 33.160 36.275 29.672 1.00 34.41 ? ? ? ? ? 486 LEU A CA 1 ATOM 3642 C C . LEU A 1 506 ? 32.000 36.437 30.624 1.00 35.15 ? ? ? ? ? 486 LEU A C 1 ATOM 3643 O O . LEU A 1 506 ? 31.454 35.452 31.107 1.00 34.57 ? ? ? ? ? 486 LEU A O 1 ATOM 3644 C CB . LEU A 1 506 ? 32.578 35.985 28.287 1.00 30.19 ? ? ? ? ? 486 LEU A CB 1 ATOM 3645 C CG . LEU A 1 506 ? 33.515 35.971 27.078 1.00 31.19 ? ? ? ? ? 486 LEU A CG 1 ATOM 3646 C CD1 . LEU A 1 506 ? 32.759 35.449 25.847 1.00 29.47 ? ? ? ? ? 486 LEU A CD1 1 ATOM 3647 C CD2 . LEU A 1 506 ? 34.039 37.377 26.834 1.00 29.24 ? ? ? ? ? 486 LEU A CD2 1 ATOM 3648 N N . PRO A 1 507 ? 31.602 37.687 30.898 1.00 37.79 ? ? ? ? ? 487 PRO A N 1 ATOM 3649 C CA . PRO A 1 507 ? 30.478 37.946 31.801 1.00 38.41 ? ? ? ? ? 487 PRO A CA 1 ATOM 3650 C C . PRO A 1 507 ? 29.252 37.208 31.278 1.00 38.94 ? ? ? ? ? 487 PRO A C 1 ATOM 3651 O O . PRO A 1 507 ? 28.997 37.204 30.080 1.00 39.64 ? ? ? ? ? 487 PRO A O 1 ATOM 3652 C CB . PRO A 1 507 ? 30.303 39.463 31.711 1.00 38.49 ? ? ? ? ? 487 PRO A CB 1 ATOM 3653 C CG . PRO A 1 507 ? 31.704 39.942 31.442 1.00 40.33 ? ? ? ? ? 487 PRO A CG 1 ATOM 3654 C CD . PRO A 1 507 ? 32.209 38.945 30.423 1.00 36.97 ? ? ? ? ? 487 PRO A CD 1 ATOM 3655 N N . GLY A 1 508 ? 28.505 36.574 32.172 1.00 39.54 ? ? ? ? ? 488 GLY A N 1 ATOM 3656 C CA . GLY A 1 508 ? 27.305 35.861 31.767 1.00 38.75 ? ? ? ? ? 488 GLY A CA 1 ATOM 3657 C C . GLY A 1 508 ? 27.462 34.630 30.889 1.00 38.92 ? ? ? ? ? 488 GLY A C 1 ATOM 3658 O O . GLY A 1 508 ? 26.470 34.140 30.337 1.00 40.02 ? ? ? ? ? 488 GLY A O 1 ATOM 3659 N N . VAL A 1 509 ? 28.685 34.124 30.755 1.00 37.94 ? ? ? ? ? 489 VAL A N 1 ATOM 3660 C CA . VAL A 1 509 ? 28.935 32.938 29.934 1.00 37.52 ? ? ? ? ? 489 VAL A CA 1 ATOM 3661 C C . VAL A 1 509 ? 29.674 31.866 30.741 1.00 37.26 ? ? ? ? ? 489 VAL A C 1 ATOM 3662 O O . VAL A 1 509 ? 30.560 32.182 31.535 1.00 37.27 ? ? ? ? ? 489 VAL A O 1 ATOM 3663 C CB . VAL A 1 509 ? 29.804 33.288 28.679 1.00 37.75 ? ? ? ? ? 489 VAL A CB 1 ATOM 3664 C CG1 . VAL A 1 509 ? 29.965 32.063 27.794 1.00 35.01 ? ? ? ? ? 489 VAL A CG1 1 ATOM 3665 C CG2 . VAL A 1 509 ? 29.164 34.436 27.892 1.00 37.19 ? ? ? ? ? 489 VAL A CG2 1 ATOM 3666 N N . ASP A 1 510 ? 29.305 30.602 30.530 1.00 37.82 ? ? ? ? ? 490 ASP A N 1 ATOM 3667 C CA . ASP A 1 510 ? 29.950 29.483 31.220 1.00 36.17 ? ? ? ? ? 490 ASP A CA 1 ATOM 3668 C C . ASP A 1 510 ? 31.392 29.374 30.721 1.00 36.47 ? ? ? ? ? 490 ASP A C 1 ATOM 3669 O O . ASP A 1 510 ? 31.632 29.034 29.567 1.00 35.85 ? ? ? ? ? 490 ASP A O 1 ATOM 3670 C CB . ASP A 1 510 ? 29.211 28.176 30.921 1.00 35.91 ? ? ? ? ? 490 ASP A CB 1 ATOM 3671 C CG . ASP A 1 510 ? 29.764 26.990 31.710 1.00 37.17 ? ? ? ? ? 490 ASP A CG 1 ATOM 3672 O OD1 . ASP A 1 510 ? 30.810 27.136 32.373 1.00 37.62 ? ? ? ? ? 490 ASP A OD1 1 ATOM 3673 O OD2 . ASP A 1 510 ? 29.148 25.907 31.656 1.00 40.30 ? ? ? ? ? 490 ASP A OD2 1 ATOM 3674 N N . PRO A 1 511 ? 32.373 29.636 31.593 1.00 37.90 ? ? ? ? ? 491 PRO A N 1 ATOM 3675 C CA . PRO A 1 511 ? 33.773 29.556 31.171 1.00 39.40 ? ? ? ? ? 491 PRO A CA 1 ATOM 3676 C C . PRO A 1 511 ? 34.191 28.149 30.756 1.00 38.95 ? ? ? ? ? 491 PRO A C 1 ATOM 3677 O O . PRO A 1 511 ? 35.199 27.977 30.067 1.00 39.05 ? ? ? ? ? 491 PRO A O 1 ATOM 3678 C CB . PRO A 1 511 ? 34.529 30.044 32.405 1.00 39.46 ? ? ? ? ? 491 PRO A CB 1 ATOM 3679 C CG . PRO A 1 511 ? 33.690 29.505 33.516 1.00 39.78 ? ? ? ? ? 491 PRO A CG 1 ATOM 3680 C CD . PRO A 1 511 ? 32.273 29.798 33.057 1.00 39.41 ? ? ? ? ? 491 PRO A CD 1 ATOM 3681 N N . ALA A 1 512 ? 33.407 27.154 31.167 1.00 39.48 ? ? ? ? ? 492 ALA A N 1 ATOM 3682 C CA . ALA A 1 512 ? 33.706 25.758 30.853 1.00 39.91 ? ? ? ? ? 492 ALA A CA 1 ATOM 3683 C C . ALA A 1 512 ? 33.459 25.363 29.398 1.00 39.75 ? ? ? ? ? 492 ALA A C 1 ATOM 3684 O O . ALA A 1 512 ? 33.859 24.271 28.982 1.00 37.34 ? ? ? ? ? 492 ALA A O 1 ATOM 3685 C CB . ALA A 1 512 ? 32.909 24.826 31.786 1.00 41.65 ? ? ? ? ? 492 ALA A CB 1 ATOM 3686 N N . ILE A 1 513 ? 32.807 26.232 28.621 1.00 37.32 ? ? ? ? ? 493 ILE A N 1 ATOM 3687 C CA . ILE A 1 513 ? 32.538 25.914 27.216 1.00 36.62 ? ? ? ? ? 493 ILE A CA 1 ATOM 3688 C C . ILE A 1 513 ? 33.328 26.768 26.223 1.00 35.85 ? ? ? ? ? 493 ILE A C 1 ATOM 3689 O O . ILE A 1 513 ? 33.302 26.505 25.015 1.00 33.51 ? ? ? ? ? 493 ILE A O 1 ATOM 3690 C CB . ILE A 1 513 ? 31.044 26.078 26.857 1.00 37.43 ? ? ? ? ? 493 ILE A CB 1 ATOM 3691 C CG1 . ILE A 1 513 ? 30.631 27.550 26.996 1.00 39.32 ? ? ? ? ? 493 ILE A CG1 1 ATOM 3692 C CG2 . ILE A 1 513 ? 30.196 25.173 27.735 1.00 38.58 ? ? ? ? ? 493 ILE A CG2 1 ATOM 3693 C CD1 . ILE A 1 513 ? 29.589 27.998 25.988 1.00 38.49 ? ? ? ? ? 493 ILE A CD1 1 ATOM 3694 N N . LEU A 1 514 ? 34.043 27.767 26.729 1.00 34.68 ? ? ? ? ? 494 LEU A N 1 ATOM 3695 C CA . LEU A 1 514 ? 34.792 28.668 25.859 1.00 33.23 ? ? ? ? ? 494 LEU A CA 1 ATOM 3696 C C . LEU A 1 514 ? 35.897 27.990 25.056 1.00 32.39 ? ? ? ? ? 494 LEU A C 1 ATOM 3697 O O . LEU A 1 514 ? 36.139 28.363 23.917 1.00 30.87 ? ? ? ? ? 494 LEU A O 1 ATOM 3698 C CB . LEU A 1 514 ? 35.333 29.853 26.664 1.00 33.61 ? ? ? ? ? 494 LEU A CB 1 ATOM 3699 C CG . LEU A 1 514 ? 34.204 30.745 27.213 1.00 33.93 ? ? ? ? ? 494 LEU A CG 1 ATOM 3700 C CD1 . LEU A 1 514 ? 34.813 31.857 28.055 1.00 34.09 ? ? ? ? ? 494 LEU A CD1 1 ATOM 3701 C CD2 . LEU A 1 514 ? 33.376 31.328 26.065 1.00 34.70 ? ? ? ? ? 494 LEU A CD2 1 ATOM 3702 N N . ASP A 1 515 ? 36.583 27.012 25.639 1.00 30.88 ? ? ? ? ? 495 ASP A N 1 ATOM 3703 C CA . ASP A 1 515 ? 37.600 26.285 24.882 1.00 31.45 ? ? ? ? ? 495 ASP A CA 1 ATOM 3704 C C . ASP A 1 515 ? 36.815 25.040 24.461 1.00 32.81 ? ? ? ? ? 495 ASP A C 1 ATOM 3705 O O . ASP A 1 515 ? 36.317 24.297 25.304 1.00 36.19 ? ? ? ? ? 495 ASP A O 1 ATOM 3706 C CB . ASP A 1 515 ? 38.796 25.922 25.771 1.00 33.67 ? ? ? ? ? 495 ASP A CB 1 ATOM 3707 C CG . ASP A 1 515 ? 39.890 25.208 25.006 1.00 30.71 ? ? ? ? ? 495 ASP A CG 1 ATOM 3708 O OD1 . ASP A 1 515 ? 39.556 24.404 24.111 1.00 32.10 ? ? ? ? ? 495 ASP A OD1 1 ATOM 3709 O OD2 . ASP A 1 515 ? 41.080 25.443 25.298 1.00 32.63 ? ? ? ? ? 495 ASP A OD2 1 ATOM 3710 N N . PRO A 1 516 ? 36.665 24.813 23.146 1.00 32.54 ? ? ? ? ? 496 PRO A N 1 ATOM 3711 C CA . PRO A 1 516 ? 35.905 23.650 22.669 1.00 30.95 ? ? ? ? ? 496 PRO A CA 1 ATOM 3712 C C . PRO A 1 516 ? 36.426 22.293 23.135 1.00 32.70 ? ? ? ? ? 496 PRO A C 1 ATOM 3713 O O . PRO A 1 516 ? 35.690 21.303 23.136 1.00 32.23 ? ? ? ? ? 496 PRO A O 1 ATOM 3714 C CB . PRO A 1 516 ? 35.948 23.815 21.151 1.00 30.38 ? ? ? ? ? 496 PRO A CB 1 ATOM 3715 C CG . PRO A 1 516 ? 37.277 24.491 20.923 1.00 29.59 ? ? ? ? ? 496 PRO A CG 1 ATOM 3716 C CD . PRO A 1 516 ? 37.334 25.513 22.030 1.00 31.28 ? ? ? ? ? 496 PRO A CD 1 ATOM 3717 N N . ARG A 1 517 ? 37.693 22.250 23.529 1.00 32.32 ? ? ? ? ? 497 ARG A N 1 ATOM 3718 C CA . ARG A 1 517 ? 38.289 21.000 23.994 1.00 32.24 ? ? ? ? ? 497 ARG A CA 1 ATOM 3719 C C . ARG A 1 517 ? 37.742 20.578 25.349 1.00 34.93 ? ? ? ? ? 497 ARG A C 1 ATOM 3720 O O . ARG A 1 517 ? 37.667 19.386 25.658 1.00 33.41 ? ? ? ? ? 497 ARG A O 1 ATOM 3721 C CB . ARG A 1 517 ? 39.811 21.143 24.082 1.00 32.24 ? ? ? ? ? 497 ARG A CB 1 ATOM 3722 C CG . ARG A 1 517 ? 40.487 21.277 22.728 1.00 30.16 ? ? ? ? ? 497 ARG A CG 1 ATOM 3723 C CD . ARG A 1 517 ? 41.956 21.642 22.841 1.00 32.49 ? ? ? ? ? 497 ARG A CD 1 ATOM 3724 N NE . ARG A 1 517 ? 42.153 23.002 23.342 1.00 29.44 ? ? ? ? ? 497 ARG A NE 1 ATOM 3725 C CZ . ARG A 1 517 ? 43.341 23.591 23.431 1.00 29.74 ? ? ? ? ? 497 ARG A CZ 1 ATOM 3726 N NH1 . ARG A 1 517 ? 44.432 22.940 23.058 1.00 28.69 ? ? ? ? ? 497 ARG A NH1 1 ATOM 3727 N NH2 . ARG A 1 517 ? 43.442 24.838 23.875 1.00 29.55 ? ? ? ? ? 497 ARG A NH2 1 ATOM 3728 N N . ASP A 1 518 ? 37.340 21.549 26.160 1.00 35.64 ? ? ? ? ? 498 ASP A N 1 ATOM 3729 C CA . ASP A 1 518 ? 36.859 21.232 27.492 1.00 36.53 ? ? ? ? ? 498 ASP A CA 1 ATOM 3730 C C . ASP A 1 518 ? 35.545 20.477 27.554 1.00 37.32 ? ? ? ? ? 498 ASP A C 1 ATOM 3731 O O . ASP A 1 518 ? 35.227 19.887 28.586 1.00 40.05 ? ? ? ? ? 498 ASP A O 1 ATOM 3732 C CB . ASP A 1 518 ? 36.779 22.499 28.344 1.00 36.45 ? ? ? ? ? 498 ASP A CB 1 ATOM 3733 C CG . ASP A 1 518 ? 38.140 23.116 28.596 1.00 37.38 ? ? ? ? ? 498 ASP A CG 1 ATOM 3734 O OD1 . ASP A 1 518 ? 39.169 22.470 28.309 1.00 38.30 ? ? ? ? ? 498 ASP A OD1 1 ATOM 3735 O OD2 . ASP A 1 518 ? 38.185 24.257 29.096 1.00 40.18 ? ? ? ? ? 498 ASP A OD2 1 ATOM 3736 N N . THR A 1 519 ? 34.778 20.471 26.470 1.00 34.11 ? ? ? ? ? 499 THR A N 1 ATOM 3737 C CA . THR A 1 519 ? 33.513 19.747 26.486 1.00 34.56 ? ? ? ? ? 499 THR A CA 1 ATOM 3738 C C . THR A 1 519 ? 33.658 18.275 26.067 1.00 34.41 ? ? ? ? ? 499 THR A C 1 ATOM 3739 O O . THR A 1 519 ? 32.663 17.555 25.961 1.00 35.17 ? ? ? ? ? 499 THR A O 1 ATOM 3740 C CB . THR A 1 519 ? 32.472 20.408 25.577 1.00 34.35 ? ? ? ? ? 499 THR A CB 1 ATOM 3741 O OG1 . THR A 1 519 ? 33.067 20.664 24.299 1.00 33.55 ? ? ? ? ? 499 THR A OG1 1 ATOM 3742 C CG2 . THR A 1 519 ? 31.950 21.697 26.203 1.00 35.23 ? ? ? ? ? 499 THR A CG2 1 ATOM 3743 N N . TYR A 1 520 ? 34.889 17.840 25.812 1.00 31.96 ? ? ? ? ? 500 TYR A N 1 ATOM 3744 C CA . TYR A 1 520 ? 35.152 16.443 25.448 1.00 32.29 ? ? ? ? ? 500 TYR A CA 1 ATOM 3745 C C . TYR A 1 520 ? 35.764 15.737 26.657 1.00 33.94 ? ? ? ? ? 500 TYR A C 1 ATOM 3746 O O . TYR A 1 520 ? 36.423 16.374 27.487 1.00 30.41 ? ? ? ? ? 500 TYR A O 1 ATOM 3747 C CB . TYR A 1 520 ? 36.144 16.356 24.289 1.00 31.79 ? ? ? ? ? 500 TYR A CB 1 ATOM 3748 C CG . TYR A 1 520 ? 35.558 16.689 22.931 1.00 32.62 ? ? ? ? ? 500 TYR A CG 1 ATOM 3749 C CD1 . TYR A 1 520 ? 34.920 15.712 22.161 1.00 31.48 ? ? ? ? ? 500 TYR A CD1 1 ATOM 3750 C CD2 . TYR A 1 520 ? 35.613 17.991 22.430 1.00 31.68 ? ? ? ? ? 500 TYR A CD2 1 ATOM 3751 C CE1 . TYR A 1 520 ? 34.347 16.023 20.916 1.00 31.49 ? ? ? ? ? 500 TYR A CE1 1 ATOM 3752 C CE2 . TYR A 1 520 ? 35.043 18.313 21.199 1.00 28.59 ? ? ? ? ? 500 TYR A CE2 1 ATOM 3753 C CZ . TYR A 1 520 ? 34.412 17.331 20.448 1.00 30.62 ? ? ? ? ? 500 TYR A CZ 1 ATOM 3754 O OH . TYR A 1 520 ? 33.805 17.660 19.254 1.00 28.09 ? ? ? ? ? 500 TYR A OH 1 ATOM 3755 N N . ALA A 1 521 ? 35.548 14.429 26.761 1.00 34.20 ? ? ? ? ? 501 ALA A N 1 ATOM 3756 C CA . ALA A 1 521 ? 36.116 13.672 27.874 1.00 35.64 ? ? ? ? ? 501 ALA A CA 1 ATOM 3757 C C . ALA A 1 521 ? 37.624 13.783 27.762 1.00 35.69 ? ? ? ? ? 501 ALA A C 1 ATOM 3758 O O . ALA A 1 521 ? 38.319 14.052 28.748 1.00 36.42 ? ? ? ? ? 501 ALA A O 1 ATOM 3759 C CB . ALA A 1 521 ? 35.690 12.208 27.796 1.00 37.08 ? ? ? ? ? 501 ALA A CB 1 ATOM 3760 N N . ASP A 1 522 ? 38.124 13.587 26.547 1.00 34.60 ? ? ? ? ? 502 ASP A N 1 ATOM 3761 C CA . ASP A 1 522 ? 39.550 13.671 26.268 1.00 34.83 ? ? ? ? ? 502 ASP A CA 1 ATOM 3762 C C . ASP A 1 522 ? 39.784 14.676 25.143 1.00 34.03 ? ? ? ? ? 502 ASP A C 1 ATOM 3763 O O . ASP A 1 522 ? 39.015 14.722 24.186 1.00 31.64 ? ? ? ? ? 502 ASP A O 1 ATOM 3764 C CB . ASP A 1 522 ? 40.074 12.300 25.849 1.00 36.12 ? ? ? ? ? 502 ASP A CB 1 ATOM 3765 C CG . ASP A 1 522 ? 39.758 11.224 26.880 1.00 40.50 ? ? ? ? ? 502 ASP A CG 1 ATOM 3766 O OD1 . ASP A 1 522 ? 40.062 11.450 28.071 1.00 40.31 ? ? ? ? ? 502 ASP A OD1 1 ATOM 3767 O OD2 . ASP A 1 522 ? 39.213 10.163 26.504 1.00 39.47 ? ? ? ? ? 502 ASP A OD2 1 ATOM 3768 N N . LYS A 1 523 ? 40.840 15.477 25.246 1.00 33.61 ? ? ? ? ? 503 LYS A N 1 ATOM 3769 C CA . LYS A 1 523 ? 41.096 16.452 24.197 1.00 33.91 ? ? ? ? ? 503 LYS A CA 1 ATOM 3770 C C . LYS A 1 523 ? 41.469 15.744 22.894 1.00 33.22 ? ? ? ? ? 503 LYS A C 1 ATOM 3771 O O . LYS A 1 523 ? 41.353 16.322 21.812 1.00 30.01 ? ? ? ? ? 503 LYS A O 1 ATOM 3772 C CB . LYS A 1 523 ? 42.188 17.453 24.621 1.00 36.17 ? ? ? ? ? 503 LYS A CB 1 ATOM 3773 C CG . LYS A 1 523 ? 43.578 16.887 24.799 1.00 40.46 ? ? ? ? ? 503 LYS A CG 1 ATOM 3774 C CD . LYS A 1 523 ? 44.554 17.996 25.186 1.00 42.71 ? ? ? ? ? 503 LYS A CD 1 ATOM 3775 C CE . LYS A 1 523 ? 45.979 17.467 25.333 1.00 47.40 ? ? ? ? ? 503 LYS A CE 1 ATOM 3776 N NZ . LYS A 1 523 ? 46.115 16.513 26.476 1.00 50.29 ? ? ? ? ? 503 LYS A NZ 1 ATOM 3777 N N . ALA A 1 524 ? 41.897 14.482 22.991 1.00 30.28 ? ? ? ? ? 504 ALA A N 1 ATOM 3778 C CA . ALA A 1 524 ? 42.245 13.731 21.784 1.00 29.31 ? ? ? ? ? 504 ALA A CA 1 ATOM 3779 C C . ALA A 1 524 ? 41.008 13.581 20.891 1.00 26.68 ? ? ? ? ? 504 ALA A C 1 ATOM 3780 O O . ALA A 1 524 ? 41.116 13.477 19.667 1.00 26.16 ? ? ? ? ? 504 ALA A O 1 ATOM 3781 C CB . ALA A 1 524 ? 42.807 12.347 22.149 1.00 29.12 ? ? ? ? ? 504 ALA A CB 1 ATOM 3782 N N . GLN A 1 525 ? 39.830 13.548 21.505 1.00 27.27 ? ? ? ? ? 505 GLN A N 1 ATOM 3783 C CA . GLN A 1 525 ? 38.605 13.418 20.733 1.00 26.73 ? ? ? ? ? 505 GLN A CA 1 ATOM 3784 C C . GLN A 1 525 ? 38.421 14.679 19.896 1.00 27.66 ? ? ? ? ? 505 GLN A C 1 ATOM 3785 O O . GLN A 1 525 ? 38.044 14.614 18.728 1.00 27.29 ? ? ? ? ? 505 GLN A O 1 ATOM 3786 C CB . GLN A 1 525 ? 37.401 13.267 21.642 1.00 27.22 ? ? ? ? ? 505 GLN A CB 1 ATOM 3787 C CG . GLN A 1 525 ? 37.277 11.925 22.340 1.00 30.39 ? ? ? ? ? 505 GLN A CG 1 ATOM 3788 C CD . GLN A 1 525 ? 36.125 11.954 23.310 1.00 31.43 ? ? ? ? ? 505 GLN A CD 1 ATOM 3789 O OE1 . GLN A 1 525 ? 36.293 12.308 24.472 1.00 32.78 ? ? ? ? ? 505 GLN A OE1 1 ATOM 3790 N NE2 . GLN A 1 525 ? 34.933 11.630 22.822 1.00 33.10 ? ? ? ? ? 505 GLN A NE2 1 ATOM 3791 N N . TRP A 1 526 ? 38.666 15.828 20.519 1.00 28.11 ? ? ? ? ? 506 TRP A N 1 ATOM 3792 C CA . TRP A 1 526 ? 38.537 17.099 19.822 1.00 28.51 ? ? ? ? ? 506 TRP A CA 1 ATOM 3793 C C . TRP A 1 526 ? 39.564 17.123 18.690 1.00 27.87 ? ? ? ? ? 506 TRP A C 1 ATOM 3794 O O . TRP A 1 526 ? 39.245 17.464 17.549 1.00 27.92 ? ? ? ? ? 506 TRP A O 1 ATOM 3795 C CB . TRP A 1 526 ? 38.796 18.262 20.782 1.00 28.31 ? ? ? ? ? 506 TRP A CB 1 ATOM 3796 C CG . TRP A 1 526 ? 38.827 19.595 20.075 1.00 26.53 ? ? ? ? ? 506 TRP A CG 1 ATOM 3797 C CD1 . TRP A 1 526 ? 37.754 20.380 19.751 1.00 27.44 ? ? ? ? ? 506 TRP A CD1 1 ATOM 3798 C CD2 . TRP A 1 526 ? 39.979 20.233 19.503 1.00 26.55 ? ? ? ? ? 506 TRP A CD2 1 ATOM 3799 N NE1 . TRP A 1 526 ? 38.169 21.461 19.002 1.00 25.61 ? ? ? ? ? 506 TRP A NE1 1 ATOM 3800 C CE2 . TRP A 1 526 ? 39.528 21.395 18.836 1.00 27.01 ? ? ? ? ? 506 TRP A CE2 1 ATOM 3801 C CE3 . TRP A 1 526 ? 41.344 19.930 19.480 1.00 27.65 ? ? ? ? ? 506 TRP A CE3 1 ATOM 3802 C CZ2 . TRP A 1 526 ? 40.398 22.257 18.159 1.00 28.60 ? ? ? ? ? 506 TRP A CZ2 1 ATOM 3803 C CZ3 . TRP A 1 526 ? 42.210 20.785 18.806 1.00 30.62 ? ? ? ? ? 506 TRP A CZ3 1 ATOM 3804 C CH2 . TRP A 1 526 ? 41.734 21.935 18.153 1.00 30.00 ? ? ? ? ? 506 TRP A CH2 1 ATOM 3805 N N . GLN A 1 527 ? 40.795 16.744 19.017 1.00 28.52 ? ? ? ? ? 507 GLN A N 1 ATOM 3806 C CA . GLN A 1 527 ? 41.896 16.717 18.059 1.00 28.94 ? ? ? ? ? 507 GLN A CA 1 ATOM 3807 C C . GLN A 1 527 ? 41.538 15.958 16.778 1.00 29.41 ? ? ? ? ? 507 GLN A C 1 ATOM 3808 O O . GLN A 1 527 ? 41.830 16.416 15.681 1.00 28.36 ? ? ? ? ? 507 GLN A O 1 ATOM 3809 C CB . GLN A 1 527 ? 43.128 16.095 18.731 1.00 32.01 ? ? ? ? ? 507 GLN A CB 1 ATOM 3810 C CG . GLN A 1 527 ? 44.413 16.039 17.901 1.00 37.46 ? ? ? ? ? 507 GLN A CG 1 ATOM 3811 C CD . GLN A 1 527 ? 45.095 17.390 17.747 1.00 42.74 ? ? ? ? ? 507 GLN A CD 1 ATOM 3812 O OE1 . GLN A 1 527 ? 45.117 18.201 18.677 1.00 44.62 ? ? ? ? ? 507 GLN A OE1 1 ATOM 3813 N NE2 . GLN A 1 527 ? 45.678 17.629 16.572 1.00 43.21 ? ? ? ? ? 507 GLN A NE2 1 ATOM 3814 N N . VAL A 1 528 ? 40.906 14.791 16.903 1.00 27.31 ? ? ? ? ? 508 VAL A N 1 ATOM 3815 C CA . VAL A 1 528 ? 40.547 14.030 15.705 1.00 28.14 ? ? ? ? ? 508 VAL A CA 1 ATOM 3816 C C . VAL A 1 528 ? 39.492 14.747 14.861 1.00 27.34 ? ? ? ? ? 508 VAL A C 1 ATOM 3817 O O . VAL A 1 528 ? 39.596 14.816 13.628 1.00 25.04 ? ? ? ? ? 508 VAL A O 1 ATOM 3818 C CB . VAL A 1 528 ? 40.018 12.611 16.080 1.00 28.55 ? ? ? ? ? 508 VAL A CB 1 ATOM 3819 C CG1 . VAL A 1 528 ? 39.289 11.978 14.900 1.00 28.83 ? ? ? ? ? 508 VAL A CG1 1 ATOM 3820 C CG2 . VAL A 1 528 ? 41.198 11.738 16.517 1.00 28.30 ? ? ? ? ? 508 VAL A CG2 1 ATOM 3821 N N . LYS A 1 529 ? 38.469 15.264 15.524 1.00 25.13 ? ? ? ? ? 509 LYS A N 1 ATOM 3822 C CA . LYS A 1 529 ? 37.412 15.954 14.810 1.00 27.30 ? ? ? ? ? 509 LYS A CA 1 ATOM 3823 C C . LYS A 1 529 ? 37.935 17.259 14.196 1.00 25.46 ? ? ? ? ? 509 LYS A C 1 ATOM 3824 O O . LYS A 1 529 ? 37.499 17.662 13.112 1.00 25.21 ? ? ? ? ? 509 LYS A O 1 ATOM 3825 C CB . LYS A 1 529 ? 36.240 16.212 15.752 1.00 27.40 ? ? ? ? ? 509 LYS A CB 1 ATOM 3826 C CG . LYS A 1 529 ? 35.590 14.908 16.243 1.00 31.11 ? ? ? ? ? 509 LYS A CG 1 ATOM 3827 C CD . LYS A 1 529 ? 34.500 15.138 17.276 1.00 33.00 ? ? ? ? ? 509 LYS A CD 1 ATOM 3828 C CE . LYS A 1 529 ? 33.123 15.340 16.647 1.00 36.35 ? ? ? ? ? 509 LYS A CE 1 ATOM 3829 N NZ . LYS A 1 529 ? 32.101 15.724 17.689 1.00 34.46 ? ? ? ? ? 509 LYS A NZ 1 ATOM 3830 N N . ALA A 1 530 ? 38.893 17.888 14.871 1.00 25.43 ? ? ? ? ? 510 ALA A N 1 ATOM 3831 C CA . ALA A 1 530 ? 39.463 19.151 14.376 1.00 26.13 ? ? ? ? ? 510 ALA A CA 1 ATOM 3832 C C . ALA A 1 530 ? 40.275 18.922 13.108 1.00 27.10 ? ? ? ? ? 510 ALA A C 1 ATOM 3833 O O . ALA A 1 530 ? 40.244 19.731 12.178 1.00 25.16 ? ? ? ? ? 510 ALA A O 1 ATOM 3834 C CB . ALA A 1 530 ? 40.335 19.787 15.442 1.00 24.80 ? ? ? ? ? 510 ALA A CB 1 ATOM 3835 N N . GLU A 1 531 ? 41.015 17.818 13.062 1.00 26.78 ? ? ? ? ? 511 GLU A N 1 ATOM 3836 C CA . GLU A 1 531 ? 41.812 17.530 11.874 1.00 27.85 ? ? ? ? ? 511 GLU A CA 1 ATOM 3837 C C . GLU A 1 531 ? 40.868 17.271 10.707 1.00 26.46 ? ? ? ? ? 511 GLU A C 1 ATOM 3838 O O . GLU A 1 531 ? 41.145 17.636 9.559 1.00 26.24 ? ? ? ? ? 511 GLU A O 1 ATOM 3839 C CB . GLU A 1 531 ? 42.757 16.344 12.149 1.00 29.10 ? ? ? ? ? 511 GLU A CB 1 ATOM 3840 C CG . GLU A 1 531 ? 43.940 16.798 13.013 1.00 34.28 ? ? ? ? ? 511 GLU A CG 1 ATOM 3841 C CD . GLU A 1 531 ? 44.914 15.696 13.390 1.00 39.16 ? ? ? ? ? 511 GLU A CD 1 ATOM 3842 O OE1 . GLU A 1 531 ? 44.992 14.676 12.674 1.00 43.76 ? ? ? ? ? 511 GLU A OE1 1 ATOM 3843 O OE2 . GLU A 1 531 ? 45.625 15.871 14.404 1.00 44.40 ? ? ? ? ? 511 GLU A OE2 1 ATOM 3844 N N . ASP A 1 532 ? 39.733 16.657 11.009 1.00 25.05 ? ? ? ? ? 512 ASP A N 1 ATOM 3845 C CA . ASP A 1 532 ? 38.732 16.390 9.990 1.00 25.45 ? ? ? ? ? 512 ASP A CA 1 ATOM 3846 C C . ASP A 1 532 ? 38.153 17.706 9.427 1.00 25.45 ? ? ? ? ? 512 ASP A C 1 ATOM 3847 O O . ASP A 1 532 ? 38.123 17.928 8.221 1.00 24.21 ? ? ? ? ? 512 ASP A O 1 ATOM 3848 C CB . ASP A 1 532 ? 37.602 15.570 10.600 1.00 28.38 ? ? ? ? ? 512 ASP A CB 1 ATOM 3849 C CG . ASP A 1 532 ? 36.599 15.111 9.567 1.00 32.89 ? ? ? ? ? 512 ASP A CG 1 ATOM 3850 O OD1 . ASP A 1 532 ? 36.924 15.156 8.364 1.00 37.13 ? ? ? ? ? 512 ASP A OD1 1 ATOM 3851 O OD2 . ASP A 1 532 ? 35.498 14.681 9.961 1.00 35.14 ? ? ? ? ? 512 ASP A OD2 1 ATOM 3852 N N . LEU A 1 533 ? 37.681 18.564 10.316 1.00 22.23 ? ? ? ? ? 513 LEU A N 1 ATOM 3853 C CA . LEU A 1 533 ? 37.094 19.842 9.884 1.00 23.47 ? ? ? ? ? 513 LEU A CA 1 ATOM 3854 C C . LEU A 1 533 ? 38.141 20.698 9.160 1.00 23.45 ? ? ? ? ? 513 LEU A C 1 ATOM 3855 O O . LEU A 1 533 ? 37.853 21.320 8.133 1.00 23.82 ? ? ? ? ? 513 LEU A O 1 ATOM 3856 C CB . LEU A 1 533 ? 36.527 20.592 11.102 1.00 23.62 ? ? ? ? ? 513 LEU A CB 1 ATOM 3857 C CG . LEU A 1 533 ? 35.854 21.928 10.759 1.00 23.83 ? ? ? ? ? 513 LEU A CG 1 ATOM 3858 C CD1 . LEU A 1 533 ? 34.821 21.700 9.641 1.00 24.01 ? ? ? ? ? 513 LEU A CD1 1 ATOM 3859 C CD2 . LEU A 1 533 ? 35.192 22.525 12.010 1.00 22.29 ? ? ? ? ? 513 LEU A CD2 1 ATOM 3860 N N . ALA A 1 534 ? 39.364 20.711 9.681 1.00 23.71 ? ? ? ? ? 514 ALA A N 1 ATOM 3861 C CA . ALA A 1 534 ? 40.441 21.491 9.064 1.00 26.01 ? ? ? ? ? 514 ALA A CA 1 ATOM 3862 C C . ALA A 1 534 ? 40.617 21.037 7.621 1.00 27.67 ? ? ? ? ? 514 ALA A C 1 ATOM 3863 O O . ALA A 1 534 ? 40.782 21.855 6.707 1.00 27.73 ? ? ? ? ? 514 ALA A O 1 ATOM 3864 C CB . ALA A 1 534 ? 41.749 21.295 9.848 1.00 25.71 ? ? ? ? ? 514 ALA A CB 1 ATOM 3865 N N . ASN A 1 535 ? 40.593 19.715 7.418 1.00 27.30 ? ? ? ? ? 515 ASN A N 1 ATOM 3866 C CA . ASN A 1 535 ? 40.732 19.151 6.084 1.00 26.57 ? ? ? ? ? 515 ASN A CA 1 ATOM 3867 C C . ASN A 1 535 ? 39.604 19.626 5.156 1.00 25.54 ? ? ? ? ? 515 ASN A C 1 ATOM 3868 O O . ASN A 1 535 ? 39.834 19.937 3.987 1.00 25.60 ? ? ? ? ? 515 ASN A O 1 ATOM 3869 C CB . ASN A 1 535 ? 40.718 17.611 6.138 1.00 28.19 ? ? ? ? ? 515 ASN A CB 1 ATOM 3870 C CG . ASN A 1 535 ? 41.013 16.982 4.786 1.00 30.83 ? ? ? ? ? 515 ASN A CG 1 ATOM 3871 O OD1 . ASN A 1 535 ? 42.089 17.169 4.232 1.00 35.21 ? ? ? ? ? 515 ASN A OD1 1 ATOM 3872 N ND2 . ASN A 1 535 ? 40.054 16.247 4.244 1.00 32.07 ? ? ? ? ? 515 ASN A ND2 1 ATOM 3873 N N . ARG A 1 536 ? 38.379 19.674 5.669 1.00 24.43 ? ? ? ? ? 516 ARG A N 1 ATOM 3874 C CA . ARG A 1 536 ? 37.259 20.101 4.839 1.00 22.72 ? ? ? ? ? 516 ARG A CA 1 ATOM 3875 C C . ARG A 1 536 ? 37.395 21.568 4.454 1.00 22.18 ? ? ? ? ? 516 ARG A C 1 ATOM 3876 O O . ARG A 1 536 ? 37.071 21.940 3.337 1.00 21.47 ? ? ? ? ? 516 ARG A O 1 ATOM 3877 C CB . ARG A 1 536 ? 35.940 19.851 5.564 1.00 22.96 ? ? ? ? ? 516 ARG A CB 1 ATOM 3878 C CG . ARG A 1 536 ? 35.645 18.359 5.755 1.00 28.61 ? ? ? ? ? 516 ARG A CG 1 ATOM 3879 C CD . ARG A 1 536 ? 34.505 18.178 6.725 1.00 31.22 ? ? ? ? ? 516 ARG A CD 1 ATOM 3880 N NE . ARG A 1 536 ? 34.327 16.783 7.133 1.00 37.52 ? ? ? ? ? 516 ARG A NE 1 ATOM 3881 C CZ . ARG A 1 536 ? 33.624 15.882 6.461 1.00 35.36 ? ? ? ? ? 516 ARG A CZ 1 ATOM 3882 N NH1 . ARG A 1 536 ? 33.018 16.214 5.324 1.00 35.09 ? ? ? ? ? 516 ARG A NH1 1 ATOM 3883 N NH2 . ARG A 1 536 ? 33.514 14.648 6.939 1.00 39.81 ? ? ? ? ? 516 ARG A NH2 1 ATOM 3884 N N . PHE A 1 537 ? 37.883 22.394 5.374 1.00 22.54 ? ? ? ? ? 517 PHE A N 1 ATOM 3885 C CA . PHE A 1 537 ? 38.089 23.813 5.070 1.00 21.57 ? ? ? ? ? 517 PHE A CA 1 ATOM 3886 C C . PHE A 1 537 ? 39.183 23.951 4.010 1.00 22.96 ? ? ? ? ? 517 PHE A C 1 ATOM 3887 O O . PHE A 1 537 ? 39.055 24.725 3.066 1.00 23.14 ? ? ? ? ? 517 PHE A O 1 ATOM 3888 C CB . PHE A 1 537 ? 38.537 24.573 6.317 1.00 22.06 ? ? ? ? ? 517 PHE A CB 1 ATOM 3889 C CG . PHE A 1 537 ? 37.418 25.214 7.088 1.00 21.99 ? ? ? ? ? 517 PHE A CG 1 ATOM 3890 C CD1 . PHE A 1 537 ? 36.945 26.478 6.739 1.00 20.36 ? ? ? ? ? 517 PHE A CD1 1 ATOM 3891 C CD2 . PHE A 1 537 ? 36.877 24.579 8.210 1.00 21.28 ? ? ? ? ? 517 PHE A CD2 1 ATOM 3892 C CE1 . PHE A 1 537 ? 35.952 27.103 7.513 1.00 20.54 ? ? ? ? ? 517 PHE A CE1 1 ATOM 3893 C CE2 . PHE A 1 537 ? 35.887 25.195 8.984 1.00 24.31 ? ? ? ? ? 517 PHE A CE2 1 ATOM 3894 C CZ . PHE A 1 537 ? 35.427 26.463 8.633 1.00 20.39 ? ? ? ? ? 517 PHE A CZ 1 ATOM 3895 N N . VAL A 1 538 ? 40.278 23.207 4.169 1.00 22.68 ? ? ? ? ? 518 VAL A N 1 ATOM 3896 C CA . VAL A 1 538 ? 41.366 23.298 3.203 1.00 22.41 ? ? ? ? ? 518 VAL A CA 1 ATOM 3897 C C . VAL A 1 538 ? 40.983 22.813 1.813 1.00 23.24 ? ? ? ? ? 518 VAL A C 1 ATOM 3898 O O . VAL A 1 538 ? 41.351 23.435 0.806 1.00 21.89 ? ? ? ? ? 518 VAL A O 1 ATOM 3899 C CB . VAL A 1 538 ? 42.605 22.522 3.705 1.00 24.33 ? ? ? ? ? 518 VAL A CB 1 ATOM 3900 C CG1 . VAL A 1 538 ? 43.628 22.381 2.578 1.00 24.78 ? ? ? ? ? 518 VAL A CG1 1 ATOM 3901 C CG2 . VAL A 1 538 ? 43.194 23.260 4.886 1.00 25.18 ? ? ? ? ? 518 VAL A CG2 1 ATOM 3902 N N . LYS A 1 539 ? 40.250 21.704 1.748 1.00 22.43 ? ? ? ? ? 519 LYS A N 1 ATOM 3903 C CA . LYS A 1 539 ? 39.802 21.158 0.475 1.00 24.51 ? ? ? ? ? 519 LYS A CA 1 ATOM 3904 C C . LYS A 1 539 ? 38.824 22.109 -0.204 1.00 24.45 ? ? ? ? ? 519 LYS A C 1 ATOM 3905 O O . LYS A 1 539 ? 38.821 22.237 -1.437 1.00 23.95 ? ? ? ? ? 519 LYS A O 1 ATOM 3906 C CB . LYS A 1 539 ? 39.110 19.800 0.686 1.00 27.62 ? ? ? ? ? 519 LYS A CB 1 ATOM 3907 C CG . LYS A 1 539 ? 40.073 18.667 0.995 1.00 34.04 ? ? ? ? ? 519 LYS A CG 1 ATOM 3908 C CD . LYS A 1 539 ? 40.990 18.427 -0.203 1.00 39.87 ? ? ? ? ? 519 LYS A CD 1 ATOM 3909 C CE . LYS A 1 539 ? 41.704 17.067 -0.145 1.00 44.05 ? ? ? ? ? 519 LYS A CE 1 ATOM 3910 N NZ . LYS A 1 539 ? 43.044 17.173 0.509 1.00 46.16 ? ? ? ? ? 519 LYS A NZ 1 ATOM 3911 N N . ASN A 1 540 ? 37.968 22.741 0.594 1.00 22.79 ? ? ? ? ? 520 ASN A N 1 ATOM 3912 C CA . ASN A 1 540 ? 37.008 23.696 0.048 1.00 23.28 ? ? ? ? ? 520 ASN A CA 1 ATOM 3913 C C . ASN A 1 540 ? 37.713 24.942 -0.490 1.00 22.40 ? ? ? ? ? 520 ASN A C 1 ATOM 3914 O O . ASN A 1 540 ? 37.302 25.533 -1.498 1.00 23.66 ? ? ? ? ? 520 ASN A O 1 ATOM 3915 C CB . ASN A 1 540 ? 36.017 24.168 1.116 1.00 20.50 ? ? ? ? ? 520 ASN A CB 1 ATOM 3916 C CG . ASN A 1 540 ? 35.050 25.206 0.567 1.00 23.51 ? ? ? ? ? 520 ASN A CG 1 ATOM 3917 O OD1 . ASN A 1 540 ? 34.177 24.875 -0.239 1.00 22.20 ? ? ? ? ? 520 ASN A OD1 1 ATOM 3918 N ND2 . ASN A 1 540 ? 35.223 26.475 0.972 1.00 20.92 ? ? ? ? ? 520 ASN A ND2 1 ATOM 3919 N N . PHE A 1 541 ? 38.779 25.341 0.194 1.00 23.19 ? ? ? ? ? 521 PHE A N 1 ATOM 3920 C CA . PHE A 1 541 ? 39.489 26.551 -0.187 1.00 23.40 ? ? ? ? ? 521 PHE A CA 1 ATOM 3921 C C . PHE A 1 541 ? 40.430 26.420 -1.373 1.00 23.84 ? ? ? ? ? 521 PHE A C 1 ATOM 3922 O O . PHE A 1 541 ? 40.786 27.423 -1.995 1.00 22.32 ? ? ? ? ? 521 PHE A O 1 ATOM 3923 C CB . PHE A 1 541 ? 40.239 27.107 1.041 1.00 23.40 ? ? ? ? ? 521 PHE A CB 1 ATOM 3924 C CG . PHE A 1 541 ? 40.554 28.580 0.943 1.00 24.57 ? ? ? ? ? 521 PHE A CG 1 ATOM 3925 C CD1 . PHE A 1 541 ? 41.704 29.026 0.287 1.00 24.68 ? ? ? ? ? 521 PHE A CD1 1 ATOM 3926 C CD2 . PHE A 1 541 ? 39.682 29.514 1.493 1.00 24.67 ? ? ? ? ? 521 PHE A CD2 1 ATOM 3927 C CE1 . PHE A 1 541 ? 41.978 30.400 0.180 1.00 25.89 ? ? ? ? ? 521 PHE A CE1 1 ATOM 3928 C CE2 . PHE A 1 541 ? 39.945 30.887 1.391 1.00 26.29 ? ? ? ? ? 521 PHE A CE2 1 ATOM 3929 C CZ . PHE A 1 541 ? 41.094 31.325 0.733 1.00 25.06 ? ? ? ? ? 521 PHE A CZ 1 ATOM 3930 N N . VAL A 1 542 ? 40.824 25.196 -1.717 1.00 22.17 ? ? ? ? ? 522 VAL A N 1 ATOM 3931 C CA . VAL A 1 542 ? 41.768 25.017 -2.828 1.00 23.49 ? ? ? ? ? 522 VAL A CA 1 ATOM 3932 C C . VAL A 1 542 ? 41.364 25.718 -4.107 1.00 23.73 ? ? ? ? ? 522 VAL A C 1 ATOM 3933 O O . VAL A 1 542 ? 42.216 26.273 -4.812 1.00 22.63 ? ? ? ? ? 522 VAL A O 1 ATOM 3934 C CB . VAL A 1 542 ? 42.003 23.524 -3.145 1.00 25.75 ? ? ? ? ? 522 VAL A CB 1 ATOM 3935 C CG1 . VAL A 1 542 ? 42.909 23.385 -4.385 1.00 30.01 ? ? ? ? ? 522 VAL A CG1 1 ATOM 3936 C CG2 . VAL A 1 542 ? 42.640 22.860 -1.980 1.00 30.56 ? ? ? ? ? 522 VAL A CG2 1 ATOM 3937 N N . LYS A 1 543 ? 40.071 25.704 -4.434 1.00 23.09 ? ? ? ? ? 523 LYS A N 1 ATOM 3938 C CA . LYS A 1 543 ? 39.646 26.369 -5.653 1.00 23.48 ? ? ? ? ? 523 LYS A CA 1 ATOM 3939 C C . LYS A 1 543 ? 39.970 27.861 -5.656 1.00 23.43 ? ? ? ? ? 523 LYS A C 1 ATOM 3940 O O . LYS A 1 543 ? 40.142 28.459 -6.721 1.00 24.09 ? ? ? ? ? 523 LYS A O 1 ATOM 3941 C CB . LYS A 1 543 ? 38.146 26.167 -5.906 1.00 25.43 ? ? ? ? ? 523 LYS A CB 1 ATOM 3942 C CG . LYS A 1 543 ? 37.230 26.646 -4.797 1.00 25.13 ? ? ? ? ? 523 LYS A CG 1 ATOM 3943 C CD . LYS A 1 543 ? 35.754 26.423 -5.170 1.00 29.42 ? ? ? ? ? 523 LYS A CD 1 ATOM 3944 C CE . LYS A 1 543 ? 34.844 26.732 -3.996 1.00 27.60 ? ? ? ? ? 523 LYS A CE 1 ATOM 3945 N NZ . LYS A 1 543 ? 34.962 25.667 -2.957 1.00 29.61 ? ? ? ? ? 523 LYS A NZ 1 ATOM 3946 N N . TYR A 1 544 ? 40.064 28.478 -4.486 1.00 20.00 ? ? ? ? ? 524 TYR A N 1 ATOM 3947 C CA . TYR A 1 544 ? 40.373 29.905 -4.486 1.00 20.69 ? ? ? ? ? 524 TYR A CA 1 ATOM 3948 C C . TYR A 1 544 ? 41.864 30.170 -4.724 1.00 20.20 ? ? ? ? ? 524 TYR A C 1 ATOM 3949 O O . TYR A 1 544 ? 42.246 31.295 -5.019 1.00 20.91 ? ? ? ? ? 524 TYR A O 1 ATOM 3950 C CB . TYR A 1 544 ? 39.912 30.574 -3.182 1.00 20.47 ? ? ? ? ? 524 TYR A CB 1 ATOM 3951 C CG . TYR A 1 544 ? 38.423 30.404 -2.950 1.00 18.65 ? ? ? ? ? 524 TYR A CG 1 ATOM 3952 C CD1 . TYR A 1 544 ? 37.510 30.721 -3.959 1.00 21.82 ? ? ? ? ? 524 TYR A CD1 1 ATOM 3953 C CD2 . TYR A 1 544 ? 37.931 29.873 -1.751 1.00 20.52 ? ? ? ? ? 524 TYR A CD2 1 ATOM 3954 C CE1 . TYR A 1 544 ? 36.137 30.500 -3.796 1.00 22.40 ? ? ? ? ? 524 TYR A CE1 1 ATOM 3955 C CE2 . TYR A 1 544 ? 36.543 29.653 -1.579 1.00 21.85 ? ? ? ? ? 524 TYR A CE2 1 ATOM 3956 C CZ . TYR A 1 544 ? 35.666 29.965 -2.609 1.00 22.77 ? ? ? ? ? 524 TYR A CZ 1 ATOM 3957 O OH . TYR A 1 544 ? 34.312 29.717 -2.474 1.00 23.38 ? ? ? ? ? 524 TYR A OH 1 ATOM 3958 N N . THR A 1 545 ? 42.707 29.145 -4.615 1.00 18.98 ? ? ? ? ? 525 THR A N 1 ATOM 3959 C CA . THR A 1 545 ? 44.131 29.374 -4.842 1.00 19.14 ? ? ? ? ? 525 THR A CA 1 ATOM 3960 C C . THR A 1 545 ? 44.423 29.538 -6.340 1.00 20.33 ? ? ? ? ? 525 THR A C 1 ATOM 3961 O O . THR A 1 545 ? 45.549 29.845 -6.734 1.00 20.92 ? ? ? ? ? 525 THR A O 1 ATOM 3962 C CB . THR A 1 545 ? 45.005 28.251 -4.234 1.00 22.10 ? ? ? ? ? 525 THR A CB 1 ATOM 3963 O OG1 . THR A 1 545 ? 44.741 27.011 -4.905 1.00 22.72 ? ? ? ? ? 525 THR A OG1 1 ATOM 3964 C CG2 . THR A 1 545 ? 44.702 28.107 -2.742 1.00 22.67 ? ? ? ? ? 525 THR A CG2 1 ATOM 3965 N N . ALA A 1 546 ? 43.393 29.343 -7.166 1.00 21.55 ? ? ? ? ? 526 ALA A N 1 ATOM 3966 C CA . ALA A 1 546 ? 43.502 29.561 -8.609 1.00 20.09 ? ? ? ? ? 526 ALA A CA 1 ATOM 3967 C C . ALA A 1 546 ? 43.361 31.077 -8.869 1.00 20.58 ? ? ? ? ? 526 ALA A C 1 ATOM 3968 O O . ALA A 1 546 ? 43.563 31.563 -9.996 1.00 21.06 ? ? ? ? ? 526 ALA A O 1 ATOM 3969 C CB . ALA A 1 546 ? 42.394 28.795 -9.360 1.00 23.14 ? ? ? ? ? 526 ALA A CB 1 ATOM 3970 N N . ASN A 1 547 ? 42.979 31.825 -7.842 1.00 21.22 ? ? ? ? ? 527 ASN A N 1 ATOM 3971 C CA . ASN A 1 547 ? 42.887 33.291 -7.991 1.00 20.35 ? ? ? ? ? 527 ASN A CA 1 ATOM 3972 C C . ASN A 1 547 ? 44.214 33.800 -7.396 1.00 20.49 ? ? ? ? ? 527 ASN A C 1 ATOM 3973 O O . ASN A 1 547 ? 44.525 33.492 -6.253 1.00 19.38 ? ? ? ? ? 527 ASN A O 1 ATOM 3974 C CB . ASN A 1 547 ? 41.689 33.846 -7.205 1.00 20.52 ? ? ? ? ? 527 ASN A CB 1 ATOM 3975 C CG . ASN A 1 547 ? 41.743 35.365 -7.068 1.00 24.19 ? ? ? ? ? 527 ASN A CG 1 ATOM 3976 O OD1 . ASN A 1 547 ? 42.411 35.890 -6.175 1.00 22.38 ? ? ? ? ? 527 ASN A OD1 1 ATOM 3977 N ND2 . ASN A 1 547 ? 41.058 36.079 -7.973 1.00 24.03 ? ? ? ? ? 527 ASN A ND2 1 ATOM 3978 N N . PRO A 1 548 ? 44.993 34.601 -8.155 1.00 21.55 ? ? ? ? ? 528 PRO A N 1 ATOM 3979 C CA . PRO A 1 548 ? 46.283 35.085 -7.639 1.00 22.23 ? ? ? ? ? 528 PRO A CA 1 ATOM 3980 C C . PRO A 1 548 ? 46.291 35.754 -6.279 1.00 21.83 ? ? ? ? ? 528 PRO A C 1 ATOM 3981 O O . PRO A 1 548 ? 47.122 35.434 -5.429 1.00 21.64 ? ? ? ? ? 528 PRO A O 1 ATOM 3982 C CB . PRO A 1 548 ? 46.775 36.030 -8.736 1.00 22.12 ? ? ? ? ? 528 PRO A CB 1 ATOM 3983 C CG . PRO A 1 548 ? 46.150 35.463 -9.988 1.00 27.71 ? ? ? ? ? 528 PRO A CG 1 ATOM 3984 C CD . PRO A 1 548 ? 44.751 35.098 -9.521 1.00 22.18 ? ? ? ? ? 528 PRO A CD 1 ATOM 3985 N N . GLU A 1 549 ? 45.376 36.692 -6.082 1.00 20.86 ? ? ? ? ? 529 GLU A N 1 ATOM 3986 C CA . GLU A 1 549 ? 45.320 37.403 -4.818 1.00 23.10 ? ? ? ? ? 529 GLU A CA 1 ATOM 3987 C C . GLU A 1 549 ? 44.901 36.543 -3.620 1.00 20.74 ? ? ? ? ? 529 GLU A C 1 ATOM 3988 O O . GLU A 1 549 ? 45.480 36.655 -2.536 1.00 23.14 ? ? ? ? ? 529 GLU A O 1 ATOM 3989 C CB . GLU A 1 549 ? 44.375 38.607 -4.939 1.00 24.43 ? ? ? ? ? 529 GLU A CB 1 ATOM 3990 C CG . GLU A 1 549 ? 44.414 39.487 -3.695 1.00 26.55 ? ? ? ? ? 529 GLU A CG 1 ATOM 3991 C CD . GLU A 1 549 ? 43.329 40.549 -3.687 1.00 30.42 ? ? ? ? ? 529 GLU A CD 1 ATOM 3992 O OE1 . GLU A 1 549 ? 42.657 40.746 -4.727 1.00 30.74 ? ? ? ? ? 529 GLU A OE1 1 ATOM 3993 O OE2 . GLU A 1 549 ? 43.165 41.184 -2.628 1.00 30.14 ? ? ? ? ? 529 GLU A OE2 1 ATOM 3994 N N . ALA A 1 550 ? 43.908 35.683 -3.811 1.00 20.53 ? ? ? ? ? 530 ALA A N 1 ATOM 3995 C CA . ALA A 1 550 ? 43.427 34.850 -2.711 1.00 20.77 ? ? ? ? ? 530 ALA A CA 1 ATOM 3996 C C . ALA A 1 550 ? 44.374 33.716 -2.304 1.00 22.65 ? ? ? ? ? 530 ALA A C 1 ATOM 3997 O O . ALA A 1 550 ? 44.306 33.224 -1.171 1.00 22.24 ? ? ? ? ? 530 ALA A O 1 ATOM 3998 C CB . ALA A 1 550 ? 42.092 34.242 -3.070 1.00 19.89 ? ? ? ? ? 530 ALA A CB 1 ATOM 3999 N N . ALA A 1 551 ? 45.252 33.302 -3.210 1.00 21.58 ? ? ? ? ? 531 ALA A N 1 ATOM 4000 C CA . ALA A 1 551 ? 46.115 32.158 -2.909 1.00 23.31 ? ? ? ? ? 531 ALA A CA 1 ATOM 4001 C C . ALA A 1 551 ? 46.871 32.220 -1.583 1.00 23.34 ? ? ? ? ? 531 ALA A C 1 ATOM 4002 O O . ALA A 1 551 ? 46.951 31.217 -0.863 1.00 21.83 ? ? ? ? ? 531 ALA A O 1 ATOM 4003 C CB . ALA A 1 551 ? 47.087 31.917 -4.061 1.00 24.05 ? ? ? ? ? 531 ALA A CB 1 ATOM 4004 N N . LYS A 1 552 ? 47.404 33.393 -1.246 1.00 22.85 ? ? ? ? ? 532 LYS A N 1 ATOM 4005 C CA . LYS A 1 552 ? 48.157 33.524 -0.008 1.00 22.68 ? ? ? ? ? 532 LYS A CA 1 ATOM 4006 C C . LYS A 1 552 ? 47.329 33.362 1.257 1.00 21.90 ? ? ? ? ? 532 LYS A C 1 ATOM 4007 O O . LYS A 1 552 ? 47.881 33.135 2.335 1.00 21.48 ? ? ? ? ? 532 LYS A O 1 ATOM 4008 C CB . LYS A 1 552 ? 48.882 34.871 0.034 1.00 24.90 ? ? ? ? ? 532 LYS A CB 1 ATOM 4009 C CG . LYS A 1 552 ? 47.946 36.063 0.177 1.00 26.46 ? ? ? ? ? 532 LYS A CG 1 ATOM 4010 C CD . LYS A 1 552 ? 48.745 37.358 0.240 1.00 29.79 ? ? ? ? ? 532 LYS A CD 1 ATOM 4011 C CE . LYS A 1 552 ? 49.145 37.860 -1.148 1.00 30.67 ? ? ? ? ? 532 LYS A CE 1 ATOM 4012 N NZ . LYS A 1 552 ? 47.945 38.175 -1.995 1.00 26.61 ? ? ? ? ? 532 LYS A NZ 1 ATOM 4013 N N . LEU A 1 553 ? 46.010 33.460 1.141 1.00 19.94 ? ? ? ? ? 533 LEU A N 1 ATOM 4014 C CA . LEU A 1 553 ? 45.151 33.330 2.320 1.00 21.37 ? ? ? ? ? 533 LEU A CA 1 ATOM 4015 C C . LEU A 1 553 ? 45.165 31.938 2.967 1.00 21.74 ? ? ? ? ? 533 LEU A C 1 ATOM 4016 O O . LEU A 1 553 ? 44.730 31.777 4.105 1.00 21.27 ? ? ? ? ? 533 LEU A O 1 ATOM 4017 C CB . LEU A 1 553 ? 43.703 33.700 1.969 1.00 22.80 ? ? ? ? ? 533 LEU A CB 1 ATOM 4018 C CG . LEU A 1 553 ? 43.342 35.171 1.877 1.00 23.86 ? ? ? ? ? 533 LEU A CG 1 ATOM 4019 C CD1 . LEU A 1 553 ? 41.875 35.315 1.449 1.00 25.26 ? ? ? ? ? 533 LEU A CD1 1 ATOM 4020 C CD2 . LEU A 1 553 ? 43.562 35.821 3.243 1.00 25.24 ? ? ? ? ? 533 LEU A CD2 1 ATOM 4021 N N . VAL A 1 554 ? 45.646 30.919 2.266 1.00 22.43 ? ? ? ? ? 534 VAL A N 1 ATOM 4022 C CA . VAL A 1 554 ? 45.675 29.596 2.908 1.00 23.92 ? ? ? ? ? 534 VAL A CA 1 ATOM 4023 C C . VAL A 1 554 ? 46.505 29.673 4.191 1.00 23.30 ? ? ? ? ? 534 VAL A C 1 ATOM 4024 O O . VAL A 1 554 ? 46.324 28.879 5.111 1.00 24.21 ? ? ? ? ? 534 VAL A O 1 ATOM 4025 C CB . VAL A 1 554 ? 46.266 28.495 1.976 1.00 25.54 ? ? ? ? ? 534 VAL A CB 1 ATOM 4026 C CG1 . VAL A 1 554 ? 45.314 28.228 0.820 1.00 22.96 ? ? ? ? ? 534 VAL A CG1 1 ATOM 4027 C CG2 . VAL A 1 554 ? 47.655 28.915 1.457 1.00 23.92 ? ? ? ? ? 534 VAL A CG2 1 ATOM 4028 N N . GLY A 1 555 ? 47.407 30.646 4.253 1.00 26.01 ? ? ? ? ? 535 GLY A N 1 ATOM 4029 C CA . GLY A 1 555 ? 48.249 30.807 5.427 1.00 25.57 ? ? ? ? ? 535 GLY A CA 1 ATOM 4030 C C . GLY A 1 555 ? 47.479 31.175 6.688 1.00 27.32 ? ? ? ? ? 535 GLY A C 1 ATOM 4031 O O . GLY A 1 555 ? 47.953 30.928 7.805 1.00 25.76 ? ? ? ? ? 535 GLY A O 1 ATOM 4032 N N . ALA A 1 556 ? 46.296 31.761 6.518 1.00 24.84 ? ? ? ? ? 536 ALA A N 1 ATOM 4033 C CA . ALA A 1 556 ? 45.465 32.165 7.660 1.00 23.40 ? ? ? ? ? 536 ALA A CA 1 ATOM 4034 C C . ALA A 1 556 ? 44.411 31.110 8.018 1.00 23.91 ? ? ? ? ? 536 ALA A C 1 ATOM 4035 O O . ALA A 1 556 ? 43.760 31.204 9.063 1.00 22.85 ? ? ? ? ? 536 ALA A O 1 ATOM 4036 C CB . ALA A 1 556 ? 44.788 33.497 7.355 1.00 24.10 ? ? ? ? ? 536 ALA A CB 1 ATOM 4037 N N . GLY A 1 557 ? 44.234 30.124 7.137 1.00 21.66 ? ? ? ? ? 537 GLY A N 1 ATOM 4038 C CA . GLY A 1 557 ? 43.271 29.059 7.391 1.00 21.31 ? ? ? ? ? 537 GLY A CA 1 ATOM 4039 C C . GLY A 1 557 ? 43.822 27.983 8.327 1.00 23.43 ? ? ? ? ? 537 GLY A C 1 ATOM 4040 O O . GLY A 1 557 ? 44.952 28.104 8.805 1.00 21.60 ? ? ? ? ? 537 GLY A O 1 ATOM 4041 N N . PRO A 1 558 ? 43.041 26.926 8.625 1.00 24.08 ? ? ? ? ? 538 PRO A N 1 ATOM 4042 C CA . PRO A 1 558 ? 43.488 25.835 9.519 1.00 25.96 ? ? ? ? ? 538 PRO A CA 1 ATOM 4043 C C . PRO A 1 558 ? 44.816 25.177 9.123 1.00 29.94 ? ? ? ? ? 538 PRO A C 1 ATOM 4044 O O . PRO A 1 558 ? 45.078 25.015 7.933 1.00 29.43 ? ? ? ? ? 538 PRO A O 1 ATOM 4045 C CB . PRO A 1 558 ? 42.296 24.871 9.536 1.00 27.23 ? ? ? ? ? 538 PRO A CB 1 ATOM 4046 C CG . PRO A 1 558 ? 41.418 25.291 8.403 1.00 27.15 ? ? ? ? ? 538 PRO A CG 1 ATOM 4047 C CD . PRO A 1 558 ? 41.625 26.780 8.241 1.00 23.11 ? ? ? ? ? 538 PRO A CD 1 ATOM 4048 N N . LYS A 1 559 ? 45.591 24.842 10.169 1.00 33.55 ? ? ? ? ? 539 LYS A N 1 ATOM 4049 C CA . LYS A 1 559 ? 46.958 24.311 10.251 1.00 41.14 ? ? ? ? ? 539 LYS A CA 1 ATOM 4050 C C . LYS A 1 559 ? 47.954 24.980 9.343 1.00 43.77 ? ? ? ? ? 539 LYS A C 1 ATOM 4051 O O . LYS A 1 559 ? 48.443 26.071 9.700 1.00 48.04 ? ? ? ? ? 539 LYS A O 1 ATOM 4052 C CB . LYS A 1 559 ? 47.063 22.782 10.163 1.00 40.95 ? ? ? ? ? 539 LYS A CB 1 ATOM 4053 C CG . LYS A 1 559 ? 45.890 22.048 9.594 1.00 43.21 ? ? ? ? ? 539 LYS A CG 1 ATOM 4054 C CD . LYS A 1 559 ? 45.858 22.122 8.072 1.00 43.62 ? ? ? ? ? 539 LYS A CD 1 ATOM 4055 C CE . LYS A 1 559 ? 45.344 20.793 7.467 1.00 47.63 ? ? ? ? ? 539 LYS A CE 1 ATOM 4056 N NZ . LYS A 1 559 ? 45.555 20.870 5.987 1.00 52.84 ? ? ? ? ? 539 LYS A NZ 1 HETATM 4057 S S . SO4 B 2 . ? 18.809 31.424 10.823 1.00 33.30 ? ? ? ? ? 4121 SO4 ? S 1 HETATM 4058 O O1 . SO4 B 2 . ? 20.240 31.677 10.518 1.00 31.06 ? ? ? ? ? 4121 SO4 ? O1 1 HETATM 4059 O O2 . SO4 B 2 . ? 18.066 32.704 10.911 1.00 31.19 ? ? ? ? ? 4121 SO4 ? O2 1 HETATM 4060 O O3 . SO4 B 2 . ? 18.229 30.601 9.745 1.00 30.31 ? ? ? ? ? 4121 SO4 ? O3 1 HETATM 4061 O O4 . SO4 B 2 . ? 18.733 30.740 12.123 1.00 30.16 ? ? ? ? ? 4121 SO4 ? O4 1 HETATM 4062 S S . SO4 C 2 . ? 8.367 54.154 3.494 1.00 51.94 ? ? ? ? ? 4122 SO4 ? S 1 HETATM 4063 O O1 . SO4 C 2 . ? 9.239 55.086 2.742 1.00 51.51 ? ? ? ? ? 4122 SO4 ? O1 1 HETATM 4064 O O2 . SO4 C 2 . ? 7.721 54.978 4.581 1.00 52.42 ? ? ? ? ? 4122 SO4 ? O2 1 HETATM 4065 O O3 . SO4 C 2 . ? 7.280 53.654 2.574 1.00 48.96 ? ? ? ? ? 4122 SO4 ? O3 1 HETATM 4066 O O4 . SO4 C 2 . ? 9.215 53.079 4.054 1.00 45.35 ? ? ? ? ? 4122 SO4 ? O4 1 HETATM 4067 NA NA . NA D 3 . ? -1.821 46.164 -0.623 1.00 35.75 ? ? ? ? ? 1000 NA ? NA 1 HETATM 4068 O O . HOH E 4 . ? 25.969 37.534 -1.768 1.00 20.24 ? ? ? ? ? 600 HOH ? O 1 HETATM 4069 O O . HOH E 4 . ? 33.367 28.610 0.085 1.00 20.93 ? ? ? ? ? 601 HOH ? O 1 HETATM 4070 O O . HOH E 4 . ? 24.475 35.943 5.860 1.00 19.82 ? ? ? ? ? 602 HOH ? O 1 HETATM 4071 O O . HOH E 4 . ? 17.844 43.658 3.619 1.00 20.16 ? ? ? ? ? 603 HOH ? O 1 HETATM 4072 O O . HOH E 4 . ? 25.200 55.156 13.652 1.00 21.18 ? ? ? ? ? 604 HOH ? O 1 HETATM 4073 O O . HOH E 4 . ? 29.520 51.410 15.025 1.00 21.01 ? ? ? ? ? 605 HOH ? O 1 HETATM 4074 O O . HOH E 4 . ? 34.834 52.333 7.576 1.00 20.84 ? ? ? ? ? 606 HOH ? O 1 HETATM 4075 O O . HOH E 4 . ? 42.878 26.613 3.236 1.00 22.04 ? ? ? ? ? 607 HOH ? O 1 HETATM 4076 O O . HOH E 4 . ? 24.820 55.141 5.978 1.00 22.93 ? ? ? ? ? 608 HOH ? O 1 HETATM 4077 O O . HOH E 4 . ? 44.509 26.588 5.375 1.00 23.85 ? ? ? ? ? 609 HOH ? O 1 HETATM 4078 O O . HOH E 4 . ? 38.221 23.492 -3.736 1.00 24.17 ? ? ? ? ? 610 HOH ? O 1 HETATM 4079 O O . HOH E 4 . ? 31.781 43.071 0.419 1.00 20.27 ? ? ? ? ? 611 HOH ? O 1 HETATM 4080 O O . HOH E 4 . ? 34.780 30.342 16.941 1.00 21.55 ? ? ? ? ? 612 HOH ? O 1 HETATM 4081 O O . HOH E 4 . ? 22.715 32.023 -8.833 1.00 27.62 ? ? ? ? ? 613 HOH ? O 1 HETATM 4082 O O . HOH E 4 . ? 30.817 28.854 -2.564 1.00 23.24 ? ? ? ? ? 614 HOH ? O 1 HETATM 4083 O O . HOH E 4 . ? 34.938 30.621 22.962 1.00 26.31 ? ? ? ? ? 615 HOH ? O 1 HETATM 4084 O O . HOH E 4 . ? 5.761 38.318 -1.601 1.00 25.02 ? ? ? ? ? 616 HOH ? O 1 HETATM 4085 O O . HOH E 4 . ? -1.659 33.139 -7.661 1.00 30.32 ? ? ? ? ? 617 HOH ? O 1 HETATM 4086 O O . HOH E 4 . ? -2.028 42.334 1.424 1.00 27.19 ? ? ? ? ? 618 HOH ? O 1 HETATM 4087 O O . HOH E 4 . ? 42.280 29.631 10.870 1.00 25.33 ? ? ? ? ? 619 HOH ? O 1 HETATM 4088 O O . HOH E 4 . ? 30.774 30.650 9.235 1.00 22.13 ? ? ? ? ? 620 HOH ? O 1 HETATM 4089 O O . HOH E 4 . ? 17.590 43.357 -3.879 1.00 24.49 ? ? ? ? ? 622 HOH ? O 1 HETATM 4090 O O . HOH E 4 . ? 27.325 30.226 8.430 1.00 19.65 ? ? ? ? ? 623 HOH ? O 1 HETATM 4091 O O . HOH E 4 . ? 21.760 41.831 18.129 1.00 25.89 ? ? ? ? ? 624 HOH ? O 1 HETATM 4092 O O . HOH E 4 . ? 33.830 43.809 21.193 1.00 29.65 ? ? ? ? ? 625 HOH ? O 1 HETATM 4093 O O . HOH E 4 . ? 33.177 30.538 7.713 1.00 21.62 ? ? ? ? ? 626 HOH ? O 1 HETATM 4094 O O . HOH E 4 . ? 48.381 39.294 -4.558 1.00 30.14 ? ? ? ? ? 627 HOH ? O 1 HETATM 4095 O O . HOH E 4 . ? -10.060 36.380 -1.692 1.00 25.15 ? ? ? ? ? 628 HOH ? O 1 HETATM 4096 O O . HOH E 4 . ? 16.551 44.065 16.512 1.00 30.76 ? ? ? ? ? 629 HOH ? O 1 HETATM 4097 O O . HOH E 4 . ? 35.592 20.147 1.820 1.00 24.57 ? ? ? ? ? 630 HOH ? O 1 HETATM 4098 O O . HOH E 4 . ? 17.325 32.481 13.820 1.00 27.24 ? ? ? ? ? 632 HOH ? O 1 HETATM 4099 O O . HOH E 4 . ? 38.946 30.920 -7.655 1.00 25.53 ? ? ? ? ? 633 HOH ? O 1 HETATM 4100 O O . HOH E 4 . ? 32.739 29.590 -4.416 1.00 26.64 ? ? ? ? ? 634 HOH ? O 1 HETATM 4101 O O . HOH E 4 . ? 15.524 44.500 5.046 1.00 23.87 ? ? ? ? ? 635 HOH ? O 1 HETATM 4102 O O . HOH E 4 . ? 15.158 50.214 8.890 1.00 27.92 ? ? ? ? ? 636 HOH ? O 1 HETATM 4103 O O . HOH E 4 . ? 42.243 34.592 15.950 1.00 26.02 ? ? ? ? ? 637 HOH ? O 1 HETATM 4104 O O . HOH E 4 . ? 25.600 55.181 3.404 1.00 22.71 ? ? ? ? ? 638 HOH ? O 1 HETATM 4105 O O . HOH E 4 . ? 48.268 35.471 -3.066 1.00 24.69 ? ? ? ? ? 639 HOH ? O 1 HETATM 4106 O O . HOH E 4 . ? 28.801 47.745 19.861 1.00 26.36 ? ? ? ? ? 640 HOH ? O 1 HETATM 4107 O O . HOH E 4 . ? 21.846 41.675 20.840 1.00 31.83 ? ? ? ? ? 641 HOH ? O 1 HETATM 4108 O O . HOH E 4 . ? 36.561 42.435 -11.656 1.00 29.42 ? ? ? ? ? 642 HOH ? O 1 HETATM 4109 O O . HOH E 4 . ? 28.357 38.892 1.295 1.00 20.23 ? ? ? ? ? 643 HOH ? O 1 HETATM 4110 O O . HOH E 4 . ? 1.414 26.974 3.991 1.00 34.90 ? ? ? ? ? 644 HOH ? O 1 HETATM 4111 O O . HOH E 4 . ? 19.943 32.425 -8.508 1.00 28.60 ? ? ? ? ? 645 HOH ? O 1 HETATM 4112 O O . HOH E 4 . ? 28.045 39.631 -1.291 1.00 28.15 ? ? ? ? ? 646 HOH ? O 1 HETATM 4113 O O . HOH E 4 . ? 15.327 53.412 3.625 1.00 27.27 ? ? ? ? ? 647 HOH ? O 1 HETATM 4114 O O . HOH E 4 . ? 25.414 58.724 18.865 1.00 24.98 ? ? ? ? ? 648 HOH ? O 1 HETATM 4115 O O . HOH E 4 . ? 14.370 50.435 3.809 1.00 35.06 ? ? ? ? ? 649 HOH ? O 1 HETATM 4116 O O . HOH E 4 . ? 31.819 24.713 23.696 1.00 33.11 ? ? ? ? ? 650 HOH ? O 1 HETATM 4117 O O . HOH E 4 . ? 15.098 43.699 -2.669 1.00 30.77 ? ? ? ? ? 651 HOH ? O 1 HETATM 4118 O O . HOH E 4 . ? 36.618 26.449 28.452 1.00 34.32 ? ? ? ? ? 652 HOH ? O 1 HETATM 4119 O O . HOH E 4 . ? 11.776 40.882 9.510 1.00 31.60 ? ? ? ? ? 654 HOH ? O 1 HETATM 4120 O O . HOH E 4 . ? 32.310 26.535 -1.809 1.00 24.05 ? ? ? ? ? 655 HOH ? O 1 HETATM 4121 O O . HOH E 4 . ? 37.714 15.582 6.043 1.00 35.69 ? ? ? ? ? 657 HOH ? O 1 HETATM 4122 O O . HOH E 4 . ? 23.962 51.284 22.439 1.00 31.94 ? ? ? ? ? 658 HOH ? O 1 HETATM 4123 O O . HOH E 4 . ? -2.729 52.957 -0.364 1.00 32.29 ? ? ? ? ? 659 HOH ? O 1 HETATM 4124 O O . HOH E 4 . ? -11.184 34.831 1.861 1.00 28.68 ? ? ? ? ? 660 HOH ? O 1 HETATM 4125 O O . HOH E 4 . ? 22.909 47.274 22.242 1.00 29.24 ? ? ? ? ? 661 HOH ? O 1 HETATM 4126 O O . HOH E 4 . ? 24.559 27.755 -13.197 1.00 40.96 ? ? ? ? ? 663 HOH ? O 1 HETATM 4127 O O . HOH E 4 . ? 21.034 56.149 11.483 1.00 31.91 ? ? ? ? ? 664 HOH ? O 1 HETATM 4128 O O . HOH E 4 . ? 31.006 50.237 -10.593 1.00 30.30 ? ? ? ? ? 666 HOH ? O 1 HETATM 4129 O O . HOH E 4 . ? 11.892 43.058 16.016 1.00 33.97 ? ? ? ? ? 667 HOH ? O 1 HETATM 4130 O O . HOH E 4 . ? 27.853 38.842 28.320 1.00 36.42 ? ? ? ? ? 668 HOH ? O 1 HETATM 4131 O O . HOH E 4 . ? 23.594 31.096 -27.454 1.00 34.06 ? ? ? ? ? 669 HOH ? O 1 HETATM 4132 O O . HOH E 4 . ? 25.637 33.684 -10.059 1.00 33.09 ? ? ? ? ? 670 HOH ? O 1 HETATM 4133 O O . HOH E 4 . ? 11.164 52.775 1.399 1.00 33.23 ? ? ? ? ? 671 HOH ? O 1 HETATM 4134 O O . HOH E 4 . ? 17.886 28.252 -19.590 1.00 33.20 ? ? ? ? ? 672 HOH ? O 1 HETATM 4135 O O . HOH E 4 . ? -9.267 39.373 5.826 1.00 32.92 ? ? ? ? ? 673 HOH ? O 1 HETATM 4136 O O . HOH E 4 . ? 32.782 27.834 -6.507 1.00 35.19 ? ? ? ? ? 674 HOH ? O 1 HETATM 4137 O O . HOH E 4 . ? -2.560 43.419 -1.021 1.00 33.84 ? ? ? ? ? 675 HOH ? O 1 HETATM 4138 O O . HOH E 4 . ? 14.811 40.631 2.952 1.00 33.11 ? ? ? ? ? 677 HOH ? O 1 HETATM 4139 O O . HOH E 4 . ? 37.290 26.961 3.040 1.00 24.12 ? ? ? ? ? 680 HOH ? O 1 HETATM 4140 O O . HOH E 4 . ? 20.675 32.740 8.019 1.00 27.82 ? ? ? ? ? 681 HOH ? O 1 HETATM 4141 O O . HOH E 4 . ? 41.942 49.690 12.450 1.00 34.53 ? ? ? ? ? 682 HOH ? O 1 HETATM 4142 O O . HOH E 4 . ? 4.832 37.818 -18.278 1.00 35.82 ? ? ? ? ? 683 HOH ? O 1 HETATM 4143 O O . HOH E 4 . ? -0.981 31.177 -1.480 1.00 32.04 ? ? ? ? ? 684 HOH ? O 1 HETATM 4144 O O . HOH E 4 . ? 39.957 55.754 9.914 1.00 25.13 ? ? ? ? ? 687 HOH ? O 1 HETATM 4145 O O . HOH E 4 . ? 15.655 29.808 -22.269 1.00 38.32 ? ? ? ? ? 688 HOH ? O 1 HETATM 4146 O O . HOH E 4 . ? 17.544 55.585 -1.542 1.00 39.45 ? ? ? ? ? 689 HOH ? O 1 HETATM 4147 O O . HOH E 4 . ? 23.452 26.061 9.956 1.00 28.60 ? ? ? ? ? 690 HOH ? O 1 HETATM 4148 O O . HOH E 4 . ? 7.804 55.847 -29.433 1.00 33.49 ? ? ? ? ? 691 HOH ? O 1 HETATM 4149 O O . HOH E 4 . ? 35.517 53.829 5.145 1.00 23.93 ? ? ? ? ? 692 HOH ? O 1 HETATM 4150 O O . HOH E 4 . ? 30.932 49.316 19.175 1.00 31.08 ? ? ? ? ? 693 HOH ? O 1 HETATM 4151 O O . HOH E 4 . ? 48.526 25.026 15.760 1.00 36.25 ? ? ? ? ? 694 HOH ? O 1 HETATM 4152 O O . HOH E 4 . ? 7.383 30.980 -2.297 1.00 34.23 ? ? ? ? ? 695 HOH ? O 1 HETATM 4153 O O . HOH E 4 . ? 40.501 13.248 11.631 1.00 33.36 ? ? ? ? ? 696 HOH ? O 1 HETATM 4154 O O . HOH E 4 . ? 43.564 39.924 0.185 1.00 34.64 ? ? ? ? ? 697 HOH ? O 1 HETATM 4155 O O . HOH E 4 . ? 18.000 26.030 -11.371 1.00 34.89 ? ? ? ? ? 698 HOH ? O 1 HETATM 4156 O O . HOH E 4 . ? 9.911 49.811 -4.351 1.00 28.46 ? ? ? ? ? 699 HOH ? O 1 HETATM 4157 O O . HOH E 4 . ? 5.808 43.151 13.229 1.00 35.29 ? ? ? ? ? 701 HOH ? O 1 HETATM 4158 O O . HOH E 4 . ? 37.015 12.070 18.151 1.00 32.74 ? ? ? ? ? 702 HOH ? O 1 HETATM 4159 O O . HOH E 4 . ? 22.720 23.360 10.970 1.00 38.94 ? ? ? ? ? 703 HOH ? O 1 HETATM 4160 O O . HOH E 4 . ? 46.073 35.439 10.707 1.00 30.88 ? ? ? ? ? 704 HOH ? O 1 HETATM 4161 O O . HOH E 4 . ? 32.556 24.146 21.109 1.00 31.98 ? ? ? ? ? 707 HOH ? O 1 HETATM 4162 O O . HOH E 4 . ? 45.412 34.532 21.563 1.00 37.59 ? ? ? ? ? 709 HOH ? O 1 HETATM 4163 O O . HOH E 4 . ? 9.568 28.818 4.343 1.00 34.80 ? ? ? ? ? 711 HOH ? O 1 HETATM 4164 O O . HOH E 4 . ? 6.779 29.801 -12.239 1.00 34.21 ? ? ? ? ? 712 HOH ? O 1 HETATM 4165 O O . HOH E 4 . ? 21.193 49.402 22.621 1.00 29.76 ? ? ? ? ? 713 HOH ? O 1 HETATM 4166 O O . HOH E 4 . ? 8.426 51.951 -5.108 1.00 28.41 ? ? ? ? ? 714 HOH ? O 1 HETATM 4167 O O . HOH E 4 . ? 39.155 29.632 26.583 1.00 34.48 ? ? ? ? ? 717 HOH ? O 1 HETATM 4168 O O . HOH E 4 . ? 33.203 32.873 31.466 1.00 38.97 ? ? ? ? ? 719 HOH ? O 1 HETATM 4169 O O . HOH E 4 . ? 18.317 32.585 -10.773 1.00 30.74 ? ? ? ? ? 720 HOH ? O 1 HETATM 4170 O O . HOH E 4 . ? 9.806 44.748 16.063 1.00 36.30 ? ? ? ? ? 721 HOH ? O 1 HETATM 4171 O O . HOH E 4 . ? 17.587 57.095 9.402 1.00 33.71 ? ? ? ? ? 722 HOH ? O 1 HETATM 4172 O O . HOH E 4 . ? 15.285 55.156 14.088 1.00 41.36 ? ? ? ? ? 724 HOH ? O 1 HETATM 4173 O O . HOH E 4 . ? 7.289 44.319 15.080 1.00 36.23 ? ? ? ? ? 726 HOH ? O 1 HETATM 4174 O O . HOH E 4 . ? 2.700 24.967 0.627 1.00 35.99 ? ? ? ? ? 727 HOH ? O 1 HETATM 4175 O O . HOH E 4 . ? 29.005 23.309 0.297 1.00 30.97 ? ? ? ? ? 729 HOH ? O 1 HETATM 4176 O O . HOH E 4 . ? 25.774 37.180 -10.131 1.00 30.59 ? ? ? ? ? 733 HOH ? O 1 HETATM 4177 O O . HOH E 4 . ? -5.954 47.721 1.050 1.00 34.05 ? ? ? ? ? 734 HOH ? O 1 HETATM 4178 O O . HOH E 4 . ? 40.936 50.903 5.429 1.00 31.32 ? ? ? ? ? 737 HOH ? O 1 HETATM 4179 O O . HOH E 4 . ? 47.966 29.008 -2.468 1.00 32.52 ? ? ? ? ? 738 HOH ? O 1 HETATM 4180 O O . HOH E 4 . ? 32.955 21.798 29.860 1.00 38.08 ? ? ? ? ? 739 HOH ? O 1 HETATM 4181 O O . HOH E 4 . ? -4.744 43.765 7.817 1.00 33.35 ? ? ? ? ? 743 HOH ? O 1 HETATM 4182 O O . HOH E 4 . ? 26.395 42.112 -19.741 1.00 33.65 ? ? ? ? ? 745 HOH ? O 1 HETATM 4183 O O . HOH E 4 . ? 26.378 25.626 26.398 1.00 41.02 ? ? ? ? ? 748 HOH ? O 1 HETATM 4184 O O . HOH E 4 . ? 17.686 39.941 10.923 1.00 36.85 ? ? ? ? ? 754 HOH ? O 1 HETATM 4185 O O . HOH E 4 . ? 35.869 40.605 29.956 1.00 37.33 ? ? ? ? ? 756 HOH ? O 1 HETATM 4186 O O . HOH E 4 . ? 17.793 36.429 -9.946 1.00 36.80 ? ? ? ? ? 761 HOH ? O 1 HETATM 4187 O O . HOH E 4 . ? 27.899 30.373 21.081 1.00 34.74 ? ? ? ? ? 762 HOH ? O 1 HETATM 4188 O O . HOH E 4 . ? 4.813 39.711 -16.060 1.00 40.45 ? ? ? ? ? 768 HOH ? O 1 HETATM 4189 O O . HOH E 4 . ? 27.490 57.812 0.976 1.00 37.44 ? ? ? ? ? 770 HOH ? O 1 HETATM 4190 O O . HOH E 4 . ? 25.123 21.572 5.932 1.00 35.72 ? ? ? ? ? 775 HOH ? O 1 HETATM 4191 O O . HOH E 4 . ? 40.061 34.173 -10.224 1.00 37.31 ? ? ? ? ? 777 HOH ? O 1 HETATM 4192 O O . HOH E 4 . ? 43.355 13.460 25.416 1.00 35.98 ? ? ? ? ? 784 HOH ? O 1 HETATM 4193 O O . HOH E 4 . ? -2.084 40.236 -9.546 1.00 34.10 ? ? ? ? ? 786 HOH ? O 1 HETATM 4194 O O . HOH E 4 . ? 33.393 22.371 -0.598 1.00 37.32 ? ? ? ? ? 787 HOH ? O 1 HETATM 4195 O O . HOH E 4 . ? 40.239 42.644 -4.702 1.00 38.89 ? ? ? ? ? 810 HOH ? O 1 HETATM 4196 O O . HOH E 4 . ? 36.481 37.945 -16.082 1.00 39.13 ? ? ? ? ? 812 HOH ? O 1 HETATM 4197 O O . HOH E 4 . ? 22.518 55.587 13.735 1.00 26.19 ? ? ? ? ? 832 HOH ? O 1 HETATM 4198 O O . HOH E 4 . ? 12.774 30.732 -10.200 1.00 29.32 ? ? ? ? ? 834 HOH ? O 1 HETATM 4199 O O . HOH E 4 . ? 12.077 51.545 3.362 1.00 33.17 ? ? ? ? ? 836 HOH ? O 1 HETATM 4200 O O . HOH E 4 . ? 35.184 30.356 -11.851 1.00 34.57 ? ? ? ? ? 841 HOH ? O 1 HETATM 4201 O O . HOH E 4 . ? 20.577 35.251 -8.495 1.00 34.88 ? ? ? ? ? 843 HOH ? O 1 HETATM 4202 O O . HOH E 4 . ? -6.889 43.837 6.361 1.00 33.18 ? ? ? ? ? 844 HOH ? O 1 HETATM 4203 O O . HOH E 4 . ? -8.891 42.188 5.799 1.00 30.21 ? ? ? ? ? 845 HOH ? O 1 HETATM 4204 O O . HOH E 4 . ? 21.714 29.587 3.671 1.00 36.03 ? ? ? ? ? 846 HOH ? O 1 HETATM 4205 O O . HOH E 4 . ? 24.362 30.819 -2.221 1.00 34.46 ? ? ? ? ? 847 HOH ? O 1 HETATM 4206 O O . HOH E 4 . ? 25.354 39.087 29.278 1.00 40.70 ? ? ? ? ? 850 HOH ? O 1 HETATM 4207 O O . HOH E 4 . ? 44.966 34.834 16.620 1.00 33.41 ? ? ? ? ? 852 HOH ? O 1 HETATM 4208 O O . HOH E 4 . ? 41.903 16.110 28.125 1.00 36.71 ? ? ? ? ? 854 HOH ? O 1 HETATM 4209 O O . HOH E 4 . ? 43.940 38.317 -8.386 1.00 25.13 ? ? ? ? ? 855 HOH ? O 1 HETATM 4210 O O . HOH E 4 . ? 44.914 37.557 -0.121 1.00 41.06 ? ? ? ? ? 856 HOH ? O 1 HETATM 4211 O O . HOH E 4 . ? 43.596 17.838 8.543 1.00 35.44 ? ? ? ? ? 883 HOH ? O 1 HETATM 4212 O O . HOH E 4 . ? 35.578 39.158 -11.040 1.00 33.35 ? ? ? ? ? 890 HOH ? O 1 HETATM 4213 O O . HOH E 4 . ? 37.604 44.822 -12.584 1.00 33.37 ? ? ? ? ? 891 HOH ? O 1 HETATM 4214 O O . HOH E 4 . ? 22.346 27.408 15.099 1.00 34.92 ? ? ? ? ? 906 HOH ? O 1 HETATM 4215 O O . HOH E 4 . ? 28.605 51.427 22.041 1.00 35.69 ? ? ? ? ? 900 HOH ? O 1 HETATM 4216 O O . HOH E 4 . ? 1.965 46.695 -23.769 1.00 42.03 ? ? ? ? ? 901 HOH ? O 1 HETATM 4217 O O . HOH E 4 . ? 27.362 26.461 -13.161 1.00 38.76 ? ? ? ? ? 902 HOH ? O 1 HETATM 4218 O O . HOH E 4 . ? 33.880 55.575 -1.021 1.00 42.44 ? ? ? ? ? 903 HOH ? O 1 HETATM 4219 O O . HOH E 4 . ? 36.095 55.797 1.339 1.00 39.30 ? ? ? ? ? 904 HOH ? O 1 HETATM 4220 O O . HOH E 4 . ? 25.854 52.564 -7.968 1.00 44.55 ? ? ? ? ? 905 HOH ? O 1 HETATM 4221 O O . HOH E 4 . ? 3.748 28.050 5.154 1.00 40.14 ? ? ? ? ? 908 HOH ? O 1 HETATM 4222 O O . HOH E 4 . ? -1.861 47.140 7.452 1.00 39.87 ? ? ? ? ? 909 HOH ? O 1 HETATM 4223 O O . HOH E 4 . ? 16.975 31.524 -1.528 1.00 40.58 ? ? ? ? ? 910 HOH ? O 1 HETATM 4224 O O . HOH E 4 . ? 14.847 33.740 -2.718 1.00 32.81 ? ? ? ? ? 911 HOH ? O 1 # # pycifrw-4.4.6/tests/1wic.cif000066400000000000000000212446161452033532300157200ustar00rootroot00000000000000data_1WIC # loop_ _audit_author.name 'Endo, H.' 'Asakura, K.' 'Nemoto, N.' 'Takasugi, K.' 'Izumie, K.' 'Yoshida, M.' 'Hayashi, F.' 'Yokoyama, S.' # _pdbx_database_status.status_code REL _pdbx_database_status.entry_id 1WIC _pdbx_database_status.recvd_deposit_form N _pdbx_database_status.date_deposition_form ? _pdbx_database_status.recvd_coordinates Y _pdbx_database_status.date_coordinates 2004-05-28 _pdbx_database_status.recvd_struct_fact N _pdbx_database_status.date_struct_fact ? _pdbx_database_status.recvd_internal_approval ? _pdbx_database_status.recvd_nmr_constraints N _pdbx_database_status.date_nmr_constraints ? _pdbx_database_status.recvd_manuscript N _pdbx_database_status.date_manuscript ? _pdbx_database_status.name_depositor ? _pdbx_database_status.rcsb_annotator YK _pdbx_database_status.recvd_author_approval Y _pdbx_database_status.date_author_approval 2004-06-10 _pdbx_database_status.recvd_initial_deposition_date 2004-05-28 _pdbx_database_status.date_submitted 2004-05-28 _pdbx_database_status.author_release_status_code HOLD _pdbx_database_status.date_of_PDB_release ? _pdbx_database_status.date_hold_coordinates 2004-11-28 _pdbx_database_status.date_hold_struct_fact ? _pdbx_database_status.hold_for_publication N _pdbx_database_status.date_hold_nmr_constraints ? _pdbx_database_status.dep_release_code_coordinates 'HOLD FOR 6 MONTHS' _pdbx_database_status.dep_release_code_struct_fact . _pdbx_database_status.dep_release_code_nmr_constraints . _pdbx_database_status.dep_release_code_sequence 'HOLD FOR RELEASE' _pdbx_database_status.pdb_date_of_author_approval ? _pdbx_database_status.deposit_site OSAKA _pdbx_database_status.process_site OSAKA _pdbx_database_status.author_approval_type explicit # _database_PDB_rev.num 1 _database_PDB_rev.date 2004-11-28 _database_PDB_rev.date_original 2004-05-28 _database_PDB_rev.status ? _database_PDB_rev.replaces 1WIC _database_PDB_rev.mod_type 0 # _struct_ref.id 1 _struct_ref.db_name GB _struct_ref.db_code BAB26972 _struct_ref.pdbx_db_accession 12845958 _struct_ref.entity_id 1 _struct_ref.pdbx_seq_one_letter_code ;KKPLSVFKGPLLHISPAEELYFGSIESGEKKTLIVLTNVTKNIVAFKVRTTAPEKYRVKPSNSSCDPGASIDIIVSPHGGLTVSAQDRFLIMAAEMEQSSGTGPAELSQFWKEVPRNKVMEHRLRCHTVESSKPNSLML ; _struct_ref.pdbx_align_begin 317 _struct_ref.biol_id . # _struct_ref_seq.align_id 1 _struct_ref_seq.ref_id 1 _struct_ref_seq.pdbx_PDB_id_code 1WIC _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.seq_align_beg 8 _struct_ref_seq.pdbx_seq_align_beg_ins_code ? _struct_ref_seq.seq_align_end 146 _struct_ref_seq.pdbx_seq_align_end_ins_code ? _struct_ref_seq.pdbx_db_accession 12845958 _struct_ref_seq.db_align_beg 317 _struct_ref_seq.pdbx_db_align_beg_ins_code ? _struct_ref_seq.db_align_end 455 _struct_ref_seq.pdbx_db_align_end_ins_code ? _struct_ref_seq.pdbx_auth_seq_align_beg 8 _struct_ref_seq.pdbx_auth_seq_align_end 146 # _struct_keywords.entry_id 1WIC _struct_keywords.pdbx_keywords 'Structural genomics, unknown function' _struct_keywords.text 'beta sandwich fold, STRUCTURAL GENOMICS' # _pdbx_nmr_ensemble.entry_id 1WIC _pdbx_nmr_ensemble.conformers_calculated_total_number 100 _pdbx_nmr_ensemble.conformers_submitted_total_number 20 _pdbx_nmr_ensemble.conformer_selection_criteria 'structures with the least restraint violations, target function' _pdbx_nmr_ensemble.average_constraints_per_residue ? _pdbx_nmr_ensemble.average_constraint_violations_per_residue ? _pdbx_nmr_ensemble.maximum_distance_constraint_violation ? _pdbx_nmr_ensemble.average_distance_constraint_violation ? _pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation ? _pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation ? _pdbx_nmr_ensemble.distance_constraint_violation_method ? _pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation ? _pdbx_nmr_ensemble.average_torsion_angle_constraint_violation ? _pdbx_nmr_ensemble.torsion_angle_constraint_violation_method ? # _pdbx_nmr_representative.entry_id 1WIC _pdbx_nmr_representative.conformer_id 1 _pdbx_nmr_representative.selection_criteria 'lowest energy' # _pdbx_nmr_sample_details.solution_id 1 _pdbx_nmr_sample_details.contents ;0.99mM 13C,15N-labeled protein; 20mM Tris-HCl buffer;100mM NaCl; 1mM d10-DTT; 0.02% NaN3 ; _pdbx_nmr_sample_details.solvent_system '90% H2O, 10% D2O' # _pdbx_nmr_exptl_sample_conditions.conditions_id 1 _pdbx_nmr_exptl_sample_conditions.temperature 298 _pdbx_nmr_exptl_sample_conditions.pressure ambient _pdbx_nmr_exptl_sample_conditions.pH 7.0 _pdbx_nmr_exptl_sample_conditions.ionic_strength 120 _pdbx_nmr_exptl_sample_conditions.pressure_units ? # _pdbx_nmr_spectrometer.spectrometer_id 1 _pdbx_nmr_spectrometer.type ? _pdbx_nmr_spectrometer.manufacturer Varian _pdbx_nmr_spectrometer.model INOVA _pdbx_nmr_spectrometer.field_strength 900 # loop_ _pdbx_nmr_exptl.experiment_id _pdbx_nmr_exptl.solution_id _pdbx_nmr_exptl.conditions_id _pdbx_nmr_exptl.type 1 1 1 3D_13C-separated_NOESY 2 1 1 3D_15N-separated_NOESY # loop_ _pdbx_nmr_software.name _pdbx_nmr_software.version _pdbx_nmr_software.classification _pdbx_nmr_software.authors VNMR 6.1C collection VARIAN NMRPipe 2002045 processing 'Delaglio, F.' NMRVew 5.0.4 'data analysis' 'Johonson, B. A.' Kujira 0.899 'data analysis' 'Kobasyshi, N.' CYANA 1.0.7 'structure solution' 'Guentert, P.' CYANA 1.0.7 refinement 'Guentert, P.' # _database_PDB_matrix.entry_id 1WIC _database_PDB_matrix.origx[1][1] 1.000000 _database_PDB_matrix.origx[1][2] 0.000000 _database_PDB_matrix.origx[1][3] 0.000000 _database_PDB_matrix.origx[2][1] 0.000000 _database_PDB_matrix.origx[2][2] 1.000000 _database_PDB_matrix.origx[2][3] 0.000000 _database_PDB_matrix.origx[3][1] 0.000000 _database_PDB_matrix.origx[3][2] 0.000000 _database_PDB_matrix.origx[3][3] 1.000000 _database_PDB_matrix.origx_vector[1] 0.00000 _database_PDB_matrix.origx_vector[2] 0.00000 _database_PDB_matrix.origx_vector[3] 0.00000 # _diffrn.id 1 _diffrn.ambient_temp ? _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.monochromator ? _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength . _diffrn_radiation_wavelength.wt 1.0 # _entry.id 1WIC # _exptl.entry_id 1WIC _exptl.method 'NMR, 20 STRUCTURES' _exptl.crystals_number ? # _exptl_crystal.id 1 _exptl_crystal.density_meas ? _exptl_crystal.density_Matthews ? _exptl_crystal.density_percent_sol ? _exptl_crystal.description ? # _pdbx_entity_name.entity_id 1 _pdbx_entity_name.name 'unnamed protein product' _pdbx_entity_name.name_type RCSB_NAME # _struct_biol.id 1 # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number o_bond_d ? ? ? ? o_bond_d_na ? ? ? ? o_bond_d_prot ? ? ? ? o_angle_d ? ? ? ? o_angle_d_na ? ? ? ? o_angle_d_prot ? ? ? ? o_angle_deg ? ? ? ? o_angle_deg_na ? ? ? ? o_angle_deg_prot ? ? ? ? o_dihedral_angle_d ? ? ? ? o_dihedral_angle_d_na ? ? ? ? o_dihedral_angle_d_prot ? ? ? ? o_improper_angle_d ? ? ? ? o_improper_angle_d_na ? ? ? ? o_improper_angle_d_prot ? ? ? ? o_mcbond_it ? ? ? ? o_mcangle_it ? ? ? ? o_scbond_it ? ? ? ? o_scangle_it ? ? ? ? # _atom_sites.entry_id 1WIC _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 1.000000 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.000000 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 1.000000 _atom_sites.fract_transf_matrix[2][3] 0.000000 _atom_sites.fract_transf_matrix[3][1] 0.000000 _atom_sites.fract_transf_matrix[3][2] 0.000000 _atom_sites.fract_transf_matrix[3][3] 1.000000 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # _citation.id primary _citation.title 'Solution structure of the MSP domain of RIKEN cDNA 6030424E15' _citation.journal_abbrev 'TO BE PUBLISHED' _citation.journal_volume ? _citation.page_first ? _citation.page_last ? _citation.year ? _citation.journal_id_ASTM ? _citation.country ? _citation.journal_id_ISSN ? _citation.journal_id_CSD 0353 _citation.book_publisher ? _citation.pdbx_database_id_PubMed ? _citation.pdbx_database_id_DOI ? # # loop_ _database_2.database_id _database_2.database_code PDB 1WIC NDB RCSB023611 RCSB RCSB023611 # _entity.id 1 _entity.type polymer _entity.src_method man _entity.pdbx_description 'Hypothetical Protein RIKEN cDNA 6030424E15' _entity.formula_weight 16318.824 _entity.pdbx_number_of_molecules 1 _entity.details ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 GLY 1 2 SER 1 3 SER 1 4 GLY 1 5 SER 1 6 SER 1 7 GLY 1 8 LYS 1 9 LYS 1 10 PRO 1 11 LEU 1 12 SER 1 13 VAL 1 14 PHE 1 15 LYS 1 16 GLY 1 17 PRO 1 18 LEU 1 19 LEU 1 20 HIS 1 21 ILE 1 22 SER 1 23 PRO 1 24 ALA 1 25 GLU 1 26 GLU 1 27 LEU 1 28 TYR 1 29 PHE 1 30 GLY 1 31 SER 1 32 ILE 1 33 GLU 1 34 SER 1 35 GLY 1 36 GLU 1 37 LYS 1 38 LYS 1 39 THR 1 40 LEU 1 41 ILE 1 42 VAL 1 43 LEU 1 44 THR 1 45 ASN 1 46 VAL 1 47 THR 1 48 LYS 1 49 ASN 1 50 ILE 1 51 VAL 1 52 ALA 1 53 PHE 1 54 LYS 1 55 VAL 1 56 ARG 1 57 THR 1 58 THR 1 59 ALA 1 60 PRO 1 61 GLU 1 62 LYS 1 63 TYR 1 64 ARG 1 65 VAL 1 66 LYS 1 67 PRO 1 68 SER 1 69 ASN 1 70 SER 1 71 SER 1 72 CYS 1 73 ASP 1 74 PRO 1 75 GLY 1 76 ALA 1 77 SER 1 78 ILE 1 79 ASP 1 80 ILE 1 81 ILE 1 82 VAL 1 83 SER 1 84 PRO 1 85 HIS 1 86 GLY 1 87 GLY 1 88 LEU 1 89 THR 1 90 VAL 1 91 SER 1 92 ALA 1 93 GLN 1 94 ASP 1 95 ARG 1 96 PHE 1 97 LEU 1 98 ILE 1 99 MET 1 100 ALA 1 101 ALA 1 102 GLU 1 103 MET 1 104 GLU 1 105 GLN 1 106 SER 1 107 SER 1 108 GLY 1 109 THR 1 110 GLY 1 111 PRO 1 112 ALA 1 113 GLU 1 114 LEU 1 115 SER 1 116 GLN 1 117 PHE 1 118 TRP 1 119 LYS 1 120 GLU 1 121 VAL 1 122 PRO 1 123 ARG 1 124 ASN 1 125 LYS 1 126 VAL 1 127 MET 1 128 GLU 1 129 HIS 1 130 ARG 1 131 LEU 1 132 ARG 1 133 CYS 1 134 HIS 1 135 THR 1 136 VAL 1 137 GLU 1 138 SER 1 139 SER 1 140 LYS 1 141 PRO 1 142 ASN 1 143 SER 1 144 LEU 1 145 MET 1 146 LEU 1 147 SER 1 148 GLY 1 149 PRO 1 150 SER 1 151 SER 1 152 GLY # _entity_poly.entity_id 1 _entity_poly.type polypeptide(L) _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no _entity_poly.pdbx_seq_one_letter_code ;GSSGSSGKKPLSVFKGPLLHISPAEELYFGSIESGEKKTLIVLTNVTKNIVAFKVRTTAPEKYRVKPSNSSCDPGASIDI IVSPHGGLTVSAQDRFLIMAAEMEQSSGTGPAELSQFWKEVPRNKVMEHRLRCHTVESSKPNSLMLSGPSSG ; _entity_poly.pdbx_seq_one_letter_code_can ;GSSGSSGKKPLSVFKGPLLHISPAEELYFGSIESGEKKTLIVLTNVTKNIVAFKVRTTAPEKYRVKPSNSSCDPGASIDI IVSPHGGLTVSAQDRFLIMAAEMEQSSGTGPAELSQFWKEVPRNKVMEHRLRCHTVESSKPNSLMLSGPSSG ; # _entity_src_gen.entity_id 1 _entity_src_gen.gene_src_common_name mouse _entity_src_gen.gene_src_genus ? _entity_src_gen.pdbx_gene_src_gene 'RIKEN cDNA 6030424E15' _entity_src_gen.gene_src_species ? _entity_src_gen.gene_src_strain ? _entity_src_gen.gene_src_tissue ? _entity_src_gen.gene_src_tissue_fraction ? _entity_src_gen.pdbx_gene_src_fragment ? _entity_src_gen.pdbx_gene_src_scientific_name 'Mus musculus' _entity_src_gen.pdbx_gene_src_variant ? _entity_src_gen.pdbx_gene_src_cell_line ? _entity_src_gen.pdbx_gene_src_atcc ? _entity_src_gen.pdbx_gene_src_organ ? _entity_src_gen.pdbx_gene_src_organelle ? _entity_src_gen.pdbx_gene_src_cell ? _entity_src_gen.pdbx_gene_src_cellular_location ? _entity_src_gen.host_org_common_name ? _entity_src_gen.pdbx_host_org_scientific_name ? _entity_src_gen.host_org_genus ? _entity_src_gen.pdbx_host_org_gene ? _entity_src_gen.pdbx_host_org_organ ? _entity_src_gen.host_org_species ? _entity_src_gen.pdbx_host_org_tissue ? _entity_src_gen.pdbx_host_org_tissue_fraction ? _entity_src_gen.pdbx_host_org_strain ? _entity_src_gen.pdbx_host_org_variant ? _entity_src_gen.pdbx_host_org_cell_line ? _entity_src_gen.pdbx_host_org_atcc ? _entity_src_gen.pdbx_host_org_culture_collection ? _entity_src_gen.pdbx_host_org_cell ? _entity_src_gen.pdbx_host_org_organelle ? _entity_src_gen.pdbx_host_org_cellular_location ? _entity_src_gen.pdbx_host_org_vector_type plasmid _entity_src_gen.pdbx_host_org_vector ? _entity_src_gen.plasmid_name P031215-09 _entity_src_gen.plasmid_details ? _entity_src_gen.pdbx_description 'Cell Free Synthesis' # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code A 1 1 GLY 1 1 1 GLY GLY A . A 1 2 SER 2 2 2 SER SER A . A 1 3 SER 3 3 3 SER SER A . A 1 4 GLY 4 4 4 GLY GLY A . A 1 5 SER 5 5 5 SER SER A . A 1 6 SER 6 6 6 SER SER A . A 1 7 GLY 7 7 7 GLY GLY A . A 1 8 LYS 8 8 8 LYS LYS A . A 1 9 LYS 9 9 9 LYS LYS A . A 1 10 PRO 10 10 10 PRO PRO A . A 1 11 LEU 11 11 11 LEU LEU A . A 1 12 SER 12 12 12 SER SER A . A 1 13 VAL 13 13 13 VAL VAL A . A 1 14 PHE 14 14 14 PHE PHE A . A 1 15 LYS 15 15 15 LYS LYS A . A 1 16 GLY 16 16 16 GLY GLY A . A 1 17 PRO 17 17 17 PRO PRO A . A 1 18 LEU 18 18 18 LEU LEU A . A 1 19 LEU 19 19 19 LEU LEU A . A 1 20 HIS 20 20 20 HIS HIS A . A 1 21 ILE 21 21 21 ILE ILE A . A 1 22 SER 22 22 22 SER SER A . A 1 23 PRO 23 23 23 PRO PRO A . A 1 24 ALA 24 24 24 ALA ALA A . A 1 25 GLU 25 25 25 GLU GLU A . A 1 26 GLU 26 26 26 GLU GLU A . A 1 27 LEU 27 27 27 LEU LEU A . A 1 28 TYR 28 28 28 TYR TYR A . A 1 29 PHE 29 29 29 PHE PHE A . A 1 30 GLY 30 30 30 GLY GLY A . A 1 31 SER 31 31 31 SER SER A . A 1 32 ILE 32 32 32 ILE ILE A . A 1 33 GLU 33 33 33 GLU GLU A . A 1 34 SER 34 34 34 SER SER A . A 1 35 GLY 35 35 35 GLY GLY A . A 1 36 GLU 36 36 36 GLU GLU A . A 1 37 LYS 37 37 37 LYS LYS A . A 1 38 LYS 38 38 38 LYS LYS A . A 1 39 THR 39 39 39 THR THR A . A 1 40 LEU 40 40 40 LEU LEU A . A 1 41 ILE 41 41 41 ILE ILE A . A 1 42 VAL 42 42 42 VAL VAL A . A 1 43 LEU 43 43 43 LEU LEU A . A 1 44 THR 44 44 44 THR THR A . A 1 45 ASN 45 45 45 ASN ASN A . A 1 46 VAL 46 46 46 VAL VAL A . A 1 47 THR 47 47 47 THR THR A . A 1 48 LYS 48 48 48 LYS LYS A . A 1 49 ASN 49 49 49 ASN ASN A . A 1 50 ILE 50 50 50 ILE ILE A . A 1 51 VAL 51 51 51 VAL VAL A . A 1 52 ALA 52 52 52 ALA ALA A . A 1 53 PHE 53 53 53 PHE PHE A . A 1 54 LYS 54 54 54 LYS LYS A . A 1 55 VAL 55 55 55 VAL VAL A . A 1 56 ARG 56 56 56 ARG ARG A . A 1 57 THR 57 57 57 THR THR A . A 1 58 THR 58 58 58 THR THR A . A 1 59 ALA 59 59 59 ALA ALA A . A 1 60 PRO 60 60 60 PRO PRO A . A 1 61 GLU 61 61 61 GLU GLU A . A 1 62 LYS 62 62 62 LYS LYS A . A 1 63 TYR 63 63 63 TYR TYR A . A 1 64 ARG 64 64 64 ARG ARG A . A 1 65 VAL 65 65 65 VAL VAL A . A 1 66 LYS 66 66 66 LYS LYS A . A 1 67 PRO 67 67 67 PRO PRO A . A 1 68 SER 68 68 68 SER SER A . A 1 69 ASN 69 69 69 ASN ASN A . A 1 70 SER 70 70 70 SER SER A . A 1 71 SER 71 71 71 SER SER A . A 1 72 CYS 72 72 72 CYS CYS A . A 1 73 ASP 73 73 73 ASP ASP A . A 1 74 PRO 74 74 74 PRO PRO A . A 1 75 GLY 75 75 75 GLY GLY A . A 1 76 ALA 76 76 76 ALA ALA A . A 1 77 SER 77 77 77 SER SER A . A 1 78 ILE 78 78 78 ILE ILE A . A 1 79 ASP 79 79 79 ASP ASP A . A 1 80 ILE 80 80 80 ILE ILE A . A 1 81 ILE 81 81 81 ILE ILE A . A 1 82 VAL 82 82 82 VAL VAL A . A 1 83 SER 83 83 83 SER SER A . A 1 84 PRO 84 84 84 PRO PRO A . A 1 85 HIS 85 85 85 HIS HIS A . A 1 86 GLY 86 86 86 GLY GLY A . A 1 87 GLY 87 87 87 GLY GLY A . A 1 88 LEU 88 88 88 LEU LEU A . A 1 89 THR 89 89 89 THR THR A . A 1 90 VAL 90 90 90 VAL VAL A . A 1 91 SER 91 91 91 SER SER A . A 1 92 ALA 92 92 92 ALA ALA A . A 1 93 GLN 93 93 93 GLN GLN A . A 1 94 ASP 94 94 94 ASP ASP A . A 1 95 ARG 95 95 95 ARG ARG A . A 1 96 PHE 96 96 96 PHE PHE A . A 1 97 LEU 97 97 97 LEU LEU A . A 1 98 ILE 98 98 98 ILE ILE A . A 1 99 MET 99 99 99 MET MET A . A 1 100 ALA 100 100 100 ALA ALA A . A 1 101 ALA 101 101 101 ALA ALA A . A 1 102 GLU 102 102 102 GLU GLU A . A 1 103 MET 103 103 103 MET MET A . A 1 104 GLU 104 104 104 GLU GLU A . A 1 105 GLN 105 105 105 GLN GLN A . A 1 106 SER 106 106 106 SER SER A . A 1 107 SER 107 107 107 SER SER A . A 1 108 GLY 108 108 108 GLY GLY A . A 1 109 THR 109 109 109 THR THR A . A 1 110 GLY 110 110 110 GLY GLY A . A 1 111 PRO 111 111 111 PRO PRO A . A 1 112 ALA 112 112 112 ALA ALA A . A 1 113 GLU 113 113 113 GLU GLU A . A 1 114 LEU 114 114 114 LEU LEU A . A 1 115 SER 115 115 115 SER SER A . A 1 116 GLN 116 116 116 GLN GLN A . A 1 117 PHE 117 117 117 PHE PHE A . A 1 118 TRP 118 118 118 TRP TRP A . A 1 119 LYS 119 119 119 LYS LYS A . A 1 120 GLU 120 120 120 GLU GLU A . A 1 121 VAL 121 121 121 VAL VAL A . A 1 122 PRO 122 122 122 PRO PRO A . A 1 123 ARG 123 123 123 ARG ARG A . A 1 124 ASN 124 124 124 ASN ASN A . A 1 125 LYS 125 125 125 LYS LYS A . A 1 126 VAL 126 126 126 VAL VAL A . A 1 127 MET 127 127 127 MET MET A . A 1 128 GLU 128 128 128 GLU GLU A . A 1 129 HIS 129 129 129 HIS HIS A . A 1 130 ARG 130 130 130 ARG ARG A . A 1 131 LEU 131 131 131 LEU LEU A . A 1 132 ARG 132 132 132 ARG ARG A . A 1 133 CYS 133 133 133 CYS CYS A . A 1 134 HIS 134 134 134 HIS HIS A . A 1 135 THR 135 135 135 THR THR A . A 1 136 VAL 136 136 136 VAL VAL A . A 1 137 GLU 137 137 137 GLU GLU A . A 1 138 SER 138 138 138 SER SER A . A 1 139 SER 139 139 139 SER SER A . A 1 140 LYS 140 140 140 LYS LYS A . A 1 141 PRO 141 141 141 PRO PRO A . A 1 142 ASN 142 142 142 ASN ASN A . A 1 143 SER 143 143 143 SER SER A . A 1 144 LEU 144 144 144 LEU LEU A . A 1 145 MET 145 145 145 MET MET A . A 1 146 LEU 146 146 146 LEU LEU A . A 1 147 SER 147 147 147 SER SER A . A 1 148 GLY 148 148 148 GLY GLY A . A 1 149 PRO 149 149 149 PRO PRO A . A 1 150 SER 150 150 150 SER SER A . A 1 151 SER 151 151 151 SER SER A . A 1 152 GLY 152 152 152 GLY GLY A . # _struct.entry_id 1WIC _struct.title 'Solution structure of the MSP domain of RIKEN cDNA 6030424E15' _struct.pdbx_descriptor 'Hypothetical Protein RIKEN cDNA 6030424E15' _struct.pdbx_model_details ? # _struct_asym.id A _struct_asym.pdbx_blank_PDB_chainid_flag N _struct_asym.pdbx_modified N _struct_asym.entity_id 1 _struct_asym.details ? # _struct_biol_gen.biol_id 1 _struct_biol_gen.asym_id A _struct_biol_gen.symmetry 1_555 _struct_biol_gen.details ? _struct_biol_gen.pdbx_full_symmetry_operation x,y,z # _struct_conf.conf_type_id HELX_P _struct_conf.id HELX_P1 _struct_conf.pdbx_PDB_helix_id 1 _struct_conf.beg_label_comp_id GLY _struct_conf.beg_label_asym_id A _struct_conf.beg_label_seq_id 110 _struct_conf.pdbx_beg_PDB_ins_code ? _struct_conf.end_label_comp_id VAL _struct_conf.end_label_asym_id A _struct_conf.end_label_seq_id 121 _struct_conf.pdbx_end_PDB_ins_code ? _struct_conf.beg_auth_comp_id GLY _struct_conf.beg_auth_asym_id A _struct_conf.beg_auth_seq_id 110 _struct_conf.end_auth_comp_id VAL _struct_conf.end_auth_asym_id A _struct_conf.end_auth_seq_id 121 _struct_conf.pdbx_PDB_helix_class 1 _struct_conf.details ? _struct_conf.pdbx_PDB_helix_length 12 # _struct_conf_type.id HELX_P _struct_conf_type.criteria ? _struct_conf_type.reference ? # loop_ _struct_sheet.id _struct_sheet.type _struct_sheet.number_strands _struct_sheet.details A ? 3 ? B ? 4 ? # loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense A 1 2 ? anti-parallel A 2 3 ? anti-parallel B 1 2 ? anti-parallel B 2 3 ? anti-parallel B 3 4 ? anti-parallel # loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.pdbx_beg_PDB_ins_code _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.pdbx_end_PDB_ins_code _struct_sheet_range.symmetry _struct_sheet_range.beg_auth_comp_id _struct_sheet_range.beg_auth_asym_id _struct_sheet_range.beg_auth_seq_id _struct_sheet_range.end_auth_comp_id _struct_sheet_range.end_auth_asym_id _struct_sheet_range.end_auth_seq_id A 1 THR A 39 ? THR A 44 ? ? THR A 39 THR A 44 A 2 SER A 77 ? PRO A 84 ? ? SER A 77 PRO A 84 A 3 TYR A 63 ? LYS A 66 ? ? TYR A 63 LYS A 66 B 1 ASN A 69 ? CYS A 72 ? ? ASN A 69 CYS A 72 B 2 VAL A 51 ? THR A 57 ? ? VAL A 51 THR A 57 B 3 PHE A 96 ? GLU A 102 ? ? PHE A 96 GLU A 102 B 4 MET A 127 ? LEU A 131 ? ? MET A 127 LEU A 131 # loop_ _pdbx_struct_sheet_hbond.sheet_id _pdbx_struct_sheet_hbond.range_id_1 _pdbx_struct_sheet_hbond.range_id_2 _pdbx_struct_sheet_hbond.range_1_label_atom_id _pdbx_struct_sheet_hbond.range_1_label_comp_id _pdbx_struct_sheet_hbond.range_1_label_asym_id _pdbx_struct_sheet_hbond.range_1_label_seq_id _pdbx_struct_sheet_hbond.range_1_PDB_ins_code _pdbx_struct_sheet_hbond.range_1_auth_atom_id _pdbx_struct_sheet_hbond.range_1_auth_comp_id _pdbx_struct_sheet_hbond.range_1_auth_asym_id _pdbx_struct_sheet_hbond.range_1_auth_seq_id _pdbx_struct_sheet_hbond.range_2_label_atom_id _pdbx_struct_sheet_hbond.range_2_label_comp_id _pdbx_struct_sheet_hbond.range_2_label_asym_id _pdbx_struct_sheet_hbond.range_2_label_seq_id _pdbx_struct_sheet_hbond.range_2_PDB_ins_code _pdbx_struct_sheet_hbond.range_2_auth_atom_id _pdbx_struct_sheet_hbond.range_2_auth_comp_id _pdbx_struct_sheet_hbond.range_2_auth_asym_id _pdbx_struct_sheet_hbond.range_2_auth_seq_id A 1 2 N ILE A 41 ? N ILE A 41 O ILE A 80 ? O ILE A 80 A 2 3 O SER A 83 ? O SER A 83 N ARG A 64 ? N ARG A 64 B 1 2 O CYS A 72 ? O CYS A 72 N VAL A 51 ? N VAL A 51 B 2 3 N LYS A 54 ? N LYS A 54 O MET A 99 ? O MET A 99 B 3 4 N PHE A 96 ? N PHE A 96 O LEU A 131 ? O LEU A 131 # loop_ _atom_type.symbol N C O H S # loop_ _chem_comp.id _chem_comp.type _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.formula _chem_comp.formula_weight GLY 'L-peptide linking' y GLYCINE ? 'C2 H5 N1 O2' 75.067 SER 'L-peptide linking' y SERINE ? 'C3 H7 N1 O3' 105.093 LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1+' 147.197 PRO 'L-peptide linking' y PROLINE ? 'C5 H10 N1 O2' 116.140 LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N1 O2' 131.174 VAL 'L-peptide linking' y VALINE ? 'C5 H11 N1 O2' 117.147 PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N1 O2' 165.191 HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1+' 156.164 ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N1 O2' 131.174 ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N1 O2' 89.094 GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N1 O4' 147.130 TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N1 O3' 181.191 THR 'L-peptide linking' y THREONINE ? 'C4 H9 N1 O3' 119.120 ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.119 ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1+' 175.210 CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N1 O2 S1' 121.154 ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N1 O4' 133.104 GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.146 MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N1 O2 S1' 149.207 TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.228 # loop_ _struct_mon_prot_cis.pdbx_id _struct_mon_prot_cis.label_comp_id _struct_mon_prot_cis.label_seq_id _struct_mon_prot_cis.label_asym_id _struct_mon_prot_cis.label_alt_id _struct_mon_prot_cis.pdbx_PDB_ins_code _struct_mon_prot_cis.auth_comp_id _struct_mon_prot_cis.auth_seq_id _struct_mon_prot_cis.auth_asym_id _struct_mon_prot_cis.pdbx_label_comp_id_2 _struct_mon_prot_cis.pdbx_label_seq_id_2 _struct_mon_prot_cis.pdbx_label_asym_id_2 _struct_mon_prot_cis.pdbx_PDB_ins_code_2 _struct_mon_prot_cis.pdbx_auth_comp_id_2 _struct_mon_prot_cis.pdbx_auth_seq_id_2 _struct_mon_prot_cis.pdbx_auth_asym_id_2 _struct_mon_prot_cis.pdbx_PDB_model_num _struct_mon_prot_cis.pdbx_omega_angle 1 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 1 0.02 2 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 1 -0.10 3 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 2 0.05 4 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 2 0.02 5 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 3 -0.03 6 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 3 -0.00 7 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 4 0.01 8 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 4 -0.08 9 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 5 -0.00 10 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 5 -0.06 11 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 6 0.02 12 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 6 0.05 13 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 7 0.04 14 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 7 0.03 15 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 8 0.05 16 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 8 -0.03 17 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 9 -0.03 18 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 9 0.00 19 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 10 -0.05 20 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 10 0.03 21 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 11 0.03 22 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 11 0.06 23 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 12 0.00 24 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 12 -0.00 25 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 13 -0.01 26 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 13 0.05 27 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 14 -0.06 28 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 14 0.04 29 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 15 -0.01 30 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 15 0.07 31 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 16 -0.09 32 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 16 0.02 33 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 17 -0.10 34 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 17 -0.04 35 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 18 0.01 36 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 18 -0.03 37 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 19 -0.05 38 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 19 -0.04 39 SER 22 A . ? SER 22 A PRO 23 A ? PRO 23 A 20 0.03 40 LYS 66 A . ? LYS 66 A PRO 67 A ? PRO 67 A 20 0.05 # loop_ _struct_ref_seq_dif.align_id _struct_ref_seq_dif.pdbx_pdb_id_code _struct_ref_seq_dif.mon_id _struct_ref_seq_dif.pdbx_pdb_strand_id _struct_ref_seq_dif.seq_num _struct_ref_seq_dif.pdbx_seq_db_name _struct_ref_seq_dif.pdbx_seq_db_accession_code _struct_ref_seq_dif.db_mon_id _struct_ref_seq_dif.pdbx_seq_db_seq_num _struct_ref_seq_dif.details _struct_ref_seq_dif.pdbx_auth_seq_num _struct_ref_seq_dif.pdbx_pdb_ins_code _struct_ref_seq_dif.pdbx_ordinal 1 1WIC GLY A 1 GB 12845958 ? ? 'CLONING ARTIFACT' 1 ? 1 1 1WIC SER A 2 GB 12845958 ? ? 'CLONING ARTIFACT' 2 ? 2 1 1WIC SER A 3 GB 12845958 ? ? 'CLONING ARTIFACT' 3 ? 3 1 1WIC GLY A 4 GB 12845958 ? ? 'CLONING ARTIFACT' 4 ? 4 1 1WIC SER A 5 GB 12845958 ? ? 'CLONING ARTIFACT' 5 ? 5 1 1WIC SER A 6 GB 12845958 ? ? 'CLONING ARTIFACT' 6 ? 6 1 1WIC GLY A 7 GB 12845958 ? ? 'CLONING ARTIFACT' 7 ? 7 1 1WIC SER A 147 GB 12845958 ? ? 'CLONING ARTIFACT' 147 ? 8 1 1WIC GLY A 148 GB 12845958 ? ? 'CLONING ARTIFACT' 148 ? 9 1 1WIC PRO A 149 GB 12845958 ? ? 'CLONING ARTIFACT' 149 ? 10 1 1WIC SER A 150 GB 12845958 ? ? 'CLONING ARTIFACT' 150 ? 11 1 1WIC SER A 151 GB 12845958 ? ? 'CLONING ARTIFACT' 151 ? 12 1 1WIC GLY A 152 GB 12845958 ? ? 'CLONING ARTIFACT' 152 ? 13 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Endo, H.' 1 primary 'Asakura, K.' 2 primary 'Nemoto, N.' 3 primary 'Takasugi, K.' 4 primary 'Izumie, K.' 5 primary 'Yoshida, M.' 6 primary 'Hayashi, F.' 7 primary 'Yokoyama, S.' 8 # loop_ _audit_conform.dict_name _audit_conform.dict_version _audit_conform.dict_location cif_mm.dic 2.0.03 http://pdb.rutgers.edu/mmcif/dictionaries/ascii/cif_mm.dic cif_pdbx.dic 0.8.07 http://pdb.rutgers.edu/mmcif/dictionaries/ascii/pdbx_exchange.dic # _audit.revision_id 1 _audit.creation_date 2004-11-28 _audit.update_record 'initial release' # _pdbx_audit.entry_id 1WIC _pdbx_audit.current_version 1 # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.Cartn_x_esd _atom_site.Cartn_y_esd _atom_site.Cartn_z_esd _atom_site.occupancy_esd _atom_site.B_iso_or_equiv_esd _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . GLY A 1 1 ? -18.933 28.967 -22.722 1.00 0.00 ? ? ? ? ? 1 GLY A N 1 ATOM 2 C CA . GLY A 1 1 ? -17.823 28.301 -23.382 1.00 0.00 ? ? ? ? ? 1 GLY A CA 1 ATOM 3 C C . GLY A 1 1 ? -17.795 26.811 -23.037 1.00 0.00 ? ? ? ? ? 1 GLY A C 1 ATOM 4 O O . GLY A 1 1 ? -18.841 26.199 -22.826 1.00 0.00 ? ? ? ? ? 1 GLY A O 1 ATOM 5 H 1H . GLY A 1 1 ? -19.089 28.689 -21.774 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 1 ATOM 6 H HA2 . GLY A 1 1 ? -17.910 28.426 -24.462 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 1 ATOM 7 H HA3 . GLY A 1 1 ? -16.884 28.765 -23.082 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 1 ATOM 8 N N . SER A 1 2 ? -16.586 26.269 -22.991 1.00 0.00 ? ? ? ? ? 2 SER A N 1 ATOM 9 C CA . SER A 1 2 ? -16.408 24.862 -22.675 1.00 0.00 ? ? ? ? ? 2 SER A CA 1 ATOM 10 C C . SER A 1 2 ? -15.699 24.714 -21.327 1.00 0.00 ? ? ? ? ? 2 SER A C 1 ATOM 11 O O . SER A 1 2 ? -14.696 25.380 -21.073 1.00 0.00 ? ? ? ? ? 2 SER A O 1 ATOM 12 C CB . SER A 1 2 ? -15.617 24.148 -23.772 1.00 0.00 ? ? ? ? ? 2 SER A CB 1 ATOM 13 O OG . SER A 1 2 ? -15.479 22.754 -23.509 1.00 0.00 ? ? ? ? ? 2 SER A OG 1 ATOM 14 H H . SER A 1 2 ? -15.741 26.774 -23.164 1.00 0.00 ? ? ? ? ? 2 SER A H 1 ATOM 15 H HA . SER A 1 2 ? -17.415 24.448 -22.625 1.00 0.00 ? ? ? ? ? 2 SER A HA 1 ATOM 16 H HB2 . SER A 1 2 ? -16.117 24.288 -24.730 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 1 ATOM 17 H HB3 . SER A 1 2 ? -14.629 24.599 -23.860 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 1 ATOM 18 H HG . SER A 1 2 ? -16.172 22.240 -24.016 1.00 0.00 ? ? ? ? ? 2 SER A HG 1 ATOM 19 N N . SER A 1 3 ? -16.248 23.838 -20.499 1.00 0.00 ? ? ? ? ? 3 SER A N 1 ATOM 20 C CA . SER A 1 3 ? -15.680 23.594 -19.184 1.00 0.00 ? ? ? ? ? 3 SER A CA 1 ATOM 21 C C . SER A 1 3 ? -16.202 22.269 -18.626 1.00 0.00 ? ? ? ? ? 3 SER A C 1 ATOM 22 O O . SER A 1 3 ? -17.169 21.711 -19.143 1.00 0.00 ? ? ? ? ? 3 SER A O 1 ATOM 23 C CB . SER A 1 3 ? -16.005 24.739 -18.223 1.00 0.00 ? ? ? ? ? 3 SER A CB 1 ATOM 24 O OG . SER A 1 3 ? -15.216 25.896 -18.484 1.00 0.00 ? ? ? ? ? 3 SER A OG 1 ATOM 25 H H . SER A 1 3 ? -17.063 23.301 -20.714 1.00 0.00 ? ? ? ? ? 3 SER A H 1 ATOM 26 H HA . SER A 1 3 ? -14.602 23.546 -19.339 1.00 0.00 ? ? ? ? ? 3 SER A HA 1 ATOM 27 H HB2 . SER A 1 3 ? -17.062 24.994 -18.307 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 1 ATOM 28 H HB3 . SER A 1 3 ? -15.838 24.410 -17.197 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 1 ATOM 29 H HG . SER A 1 3 ? -15.621 26.695 -18.039 1.00 0.00 ? ? ? ? ? 3 SER A HG 1 ATOM 30 N N . GLY A 1 4 ? -15.539 21.802 -17.578 1.00 0.00 ? ? ? ? ? 4 GLY A N 1 ATOM 31 C CA . GLY A 1 4 ? -15.925 20.552 -16.945 1.00 0.00 ? ? ? ? ? 4 GLY A CA 1 ATOM 32 C C . GLY A 1 4 ? -15.357 20.458 -15.527 1.00 0.00 ? ? ? ? ? 4 GLY A C 1 ATOM 33 O O . GLY A 1 4 ? -15.343 21.445 -14.793 1.00 0.00 ? ? ? ? ? 4 GLY A O 1 ATOM 34 H H . GLY A 1 4 ? -14.754 22.261 -17.164 1.00 0.00 ? ? ? ? ? 4 GLY A H 1 ATOM 35 H HA2 . GLY A 1 4 ? -17.011 20.478 -16.911 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 1 ATOM 36 H HA3 . GLY A 1 4 ? -15.566 19.713 -17.540 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 1 ATOM 37 N N . SER A 1 5 ? -14.901 19.262 -15.185 1.00 0.00 ? ? ? ? ? 5 SER A N 1 ATOM 38 C CA . SER A 1 5 ? -14.333 19.027 -13.868 1.00 0.00 ? ? ? ? ? 5 SER A CA 1 ATOM 39 C C . SER A 1 5 ? -13.799 17.596 -13.777 1.00 0.00 ? ? ? ? ? 5 SER A C 1 ATOM 40 O O . SER A 1 5 ? -14.305 16.696 -14.446 1.00 0.00 ? ? ? ? ? 5 SER A O 1 ATOM 41 C CB . SER A 1 5 ? -15.368 19.277 -12.769 1.00 0.00 ? ? ? ? ? 5 SER A CB 1 ATOM 42 O OG . SER A 1 5 ? -16.520 18.452 -12.922 1.00 0.00 ? ? ? ? ? 5 SER A OG 1 ATOM 43 H H . SER A 1 5 ? -14.915 18.465 -15.788 1.00 0.00 ? ? ? ? ? 5 SER A H 1 ATOM 44 H HA . SER A 1 5 ? -13.520 19.746 -13.771 1.00 0.00 ? ? ? ? ? 5 SER A HA 1 ATOM 45 H HB2 . SER A 1 5 ? -14.915 19.090 -11.795 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 1 ATOM 46 H HB3 . SER A 1 5 ? -15.668 20.325 -12.785 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 1 ATOM 47 H HG . SER A 1 5 ? -16.455 17.659 -12.318 1.00 0.00 ? ? ? ? ? 5 SER A HG 1 ATOM 48 N N . SER A 1 6 ? -12.782 17.430 -12.944 1.00 0.00 ? ? ? ? ? 6 SER A N 1 ATOM 49 C CA . SER A 1 6 ? -12.173 16.124 -12.757 1.00 0.00 ? ? ? ? ? 6 SER A CA 1 ATOM 50 C C . SER A 1 6 ? -11.490 15.675 -14.051 1.00 0.00 ? ? ? ? ? 6 SER A C 1 ATOM 51 O O . SER A 1 6 ? -11.728 16.247 -15.113 1.00 0.00 ? ? ? ? ? 6 SER A O 1 ATOM 52 C CB . SER A 1 6 ? -13.211 15.090 -12.319 1.00 0.00 ? ? ? ? ? 6 SER A CB 1 ATOM 53 O OG . SER A 1 6 ? -13.025 14.686 -10.965 1.00 0.00 ? ? ? ? ? 6 SER A OG 1 ATOM 54 H H . SER A 1 6 ? -12.376 18.167 -12.404 1.00 0.00 ? ? ? ? ? 6 SER A H 1 ATOM 55 H HA . SER A 1 6 ? -11.438 16.259 -11.964 1.00 0.00 ? ? ? ? ? 6 SER A HA 1 ATOM 56 H HB2 . SER A 1 6 ? -14.211 15.507 -12.439 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 1 ATOM 57 H HB3 . SER A 1 6 ? -13.150 14.217 -12.969 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 1 ATOM 58 H HG . SER A 1 6 ? -13.030 15.487 -10.366 1.00 0.00 ? ? ? ? ? 6 SER A HG 1 ATOM 59 N N . GLY A 1 7 ? -10.653 14.656 -13.918 1.00 0.00 ? ? ? ? ? 7 GLY A N 1 ATOM 60 C CA . GLY A 1 7 ? -9.934 14.124 -15.063 1.00 0.00 ? ? ? ? ? 7 GLY A CA 1 ATOM 61 C C . GLY A 1 7 ? -9.916 12.595 -15.036 1.00 0.00 ? ? ? ? ? 7 GLY A C 1 ATOM 62 O O . GLY A 1 7 ? -10.967 11.959 -14.972 1.00 0.00 ? ? ? ? ? 7 GLY A O 1 ATOM 63 H H . GLY A 1 7 ? -10.465 14.197 -13.050 1.00 0.00 ? ? ? ? ? 7 GLY A H 1 ATOM 64 H HA2 . GLY A 1 7 ? -10.403 14.470 -15.984 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 1 ATOM 65 H HA3 . GLY A 1 7 ? -8.912 14.504 -15.063 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 1 ATOM 66 N N . LYS A 1 8 ? -8.710 12.048 -15.087 1.00 0.00 ? ? ? ? ? 8 LYS A N 1 ATOM 67 C CA . LYS A 1 8 ? -8.541 10.605 -15.070 1.00 0.00 ? ? ? ? ? 8 LYS A CA 1 ATOM 68 C C . LYS A 1 8 ? -7.053 10.272 -14.937 1.00 0.00 ? ? ? ? ? 8 LYS A C 1 ATOM 69 O O . LYS A 1 8 ? -6.199 11.120 -15.189 1.00 0.00 ? ? ? ? ? 8 LYS A O 1 ATOM 70 C CB . LYS A 1 8 ? -9.206 9.973 -16.294 1.00 0.00 ? ? ? ? ? 8 LYS A CB 1 ATOM 71 C CG . LYS A 1 8 ? -10.093 8.794 -15.889 1.00 0.00 ? ? ? ? ? 8 LYS A CG 1 ATOM 72 C CD . LYS A 1 8 ? -11.572 9.121 -16.105 1.00 0.00 ? ? ? ? ? 8 LYS A CD 1 ATOM 73 C CE . LYS A 1 8 ? -12.410 8.689 -14.901 1.00 0.00 ? ? ? ? ? 8 LYS A CE 1 ATOM 74 N NZ . LYS A 1 8 ? -12.161 9.583 -13.748 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 1 ATOM 75 H H . LYS A 1 8 ? -7.860 12.573 -15.139 1.00 0.00 ? ? ? ? ? 8 LYS A H 1 ATOM 76 H HA . LYS A 1 8 ? -9.060 10.226 -14.190 1.00 0.00 ? ? ? ? ? 8 LYS A HA 1 ATOM 77 H HB2 . LYS A 1 8 ? -9.804 10.721 -16.815 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 1 ATOM 78 H HB3 . LYS A 1 8 ? -8.441 9.634 -16.994 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 1 ATOM 79 H HG2 . LYS A 1 8 ? -9.822 7.914 -16.473 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 1 ATOM 80 H HG3 . LYS A 1 8 ? -9.920 8.548 -14.842 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 1 ATOM 81 H HD2 . LYS A 1 8 ? -11.691 10.192 -16.270 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 1 ATOM 82 H HD3 . LYS A 1 8 ? -11.932 8.618 -17.003 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 1 ATOM 83 H HE2 . LYS A 1 8 ? -13.468 8.707 -15.161 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 1 ATOM 84 H HE3 . LYS A 1 8 ? -12.166 7.661 -14.630 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 1 ATOM 85 H HZ1 . LYS A 1 8 ? -12.274 10.535 -14.034 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 1 ATOM 86 H HZ2 . LYS A 1 8 ? -12.813 9.375 -13.018 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 1 ATOM 87 H HZ3 . LYS A 1 8 ? -11.230 9.443 -13.413 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 1 ATOM 88 N N . LYS A 1 9 ? -6.790 9.035 -14.542 1.00 0.00 ? ? ? ? ? 9 LYS A N 1 ATOM 89 C CA . LYS A 1 9 ? -5.421 8.579 -14.373 1.00 0.00 ? ? ? ? ? 9 LYS A CA 1 ATOM 90 C C . LYS A 1 9 ? -5.392 7.049 -14.385 1.00 0.00 ? ? ? ? ? 9 LYS A C 1 ATOM 91 O O . LYS A 1 9 ? -6.329 6.404 -13.918 1.00 0.00 ? ? ? ? ? 9 LYS A O 1 ATOM 92 C CB . LYS A 1 9 ? -4.802 9.196 -13.117 1.00 0.00 ? ? ? ? ? 9 LYS A CB 1 ATOM 93 C CG . LYS A 1 9 ? -5.370 8.549 -11.851 1.00 0.00 ? ? ? ? ? 9 LYS A CG 1 ATOM 94 C CD . LYS A 1 9 ? -5.682 9.605 -10.789 1.00 0.00 ? ? ? ? ? 9 LYS A CD 1 ATOM 95 C CE . LYS A 1 9 ? -7.031 9.329 -10.122 1.00 0.00 ? ? ? ? ? 9 LYS A CE 1 ATOM 96 N NZ . LYS A 1 9 ? -7.297 10.324 -9.060 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 1 ATOM 97 H H . LYS A 1 9 ? -7.491 8.351 -14.339 1.00 0.00 ? ? ? ? ? 9 LYS A H 1 ATOM 98 H HA . LYS A 1 9 ? -4.848 8.942 -15.226 1.00 0.00 ? ? ? ? ? 9 LYS A HA 1 ATOM 99 H HB2 . LYS A 1 9 ? -3.720 9.070 -13.140 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 1 ATOM 100 H HB3 . LYS A 1 9 ? -4.997 10.268 -13.100 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 1 ATOM 101 H HG2 . LYS A 1 9 ? -6.276 7.996 -12.097 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 1 ATOM 102 H HG3 . LYS A 1 9 ? -4.654 7.829 -11.454 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 1 ATOM 103 H HD2 . LYS A 1 9 ? -4.895 9.612 -10.035 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 1 ATOM 104 H HD3 . LYS A 1 9 ? -5.694 10.594 -11.247 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 1 ATOM 105 H HE2 . LYS A 1 9 ? -7.826 9.363 -10.868 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 1 ATOM 106 H HE3 . LYS A 1 9 ? -7.036 8.325 -9.698 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 1 ATOM 107 H HZ1 . LYS A 1 9 ? -6.908 10.002 -8.197 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 1 ATOM 108 H HZ2 . LYS A 1 9 ? -6.880 11.198 -9.309 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 1 ATOM 109 H HZ3 . LYS A 1 9 ? -8.285 10.444 -8.955 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 1 ATOM 110 N N . PRO A 1 10 ? -4.277 6.500 -14.937 1.00 0.00 ? ? ? ? ? 10 PRO A N 1 ATOM 111 C CA . PRO A 1 10 ? -4.114 5.058 -15.016 1.00 0.00 ? ? ? ? ? 10 PRO A CA 1 ATOM 112 C C . PRO A 1 10 ? -3.768 4.470 -13.646 1.00 0.00 ? ? ? ? ? 10 PRO A C 1 ATOM 113 O O . PRO A 1 10 ? -3.306 5.185 -12.759 1.00 0.00 ? ? ? ? ? 10 PRO A O 1 ATOM 114 C CB . PRO A 1 10 ? -3.020 4.842 -16.049 1.00 0.00 ? ? ? ? ? 10 PRO A CB 1 ATOM 115 C CG . PRO A 1 10 ? -2.292 6.170 -16.169 1.00 0.00 ? ? ? ? ? 10 PRO A CG 1 ATOM 116 C CD . PRO A 1 10 ? -3.147 7.233 -15.499 1.00 0.00 ? ? ? ? ? 10 PRO A CD 1 ATOM 117 H HA . PRO A 1 10 ? -4.973 4.626 -15.289 1.00 0.00 ? ? ? ? ? 10 PRO A HA 1 ATOM 118 H HB2 . PRO A 1 10 ? -2.340 4.050 -15.737 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 1 ATOM 119 H HB3 . PRO A 1 10 ? -3.443 4.540 -17.008 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 1 ATOM 120 H HG2 . PRO A 1 10 ? -1.312 6.113 -15.693 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 1 ATOM 121 H HG3 . PRO A 1 10 ? -2.123 6.420 -17.216 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 1 ATOM 122 H HD2 . PRO A 1 10 ? -2.591 7.759 -14.723 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 1 ATOM 123 H HD3 . PRO A 1 10 ? -3.479 7.984 -16.216 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 1 ATOM 124 N N . LEU A 1 11 ? -4.004 3.172 -13.518 1.00 0.00 ? ? ? ? ? 11 LEU A N 1 ATOM 125 C CA . LEU A 1 11 ? -3.723 2.480 -12.272 1.00 0.00 ? ? ? ? ? 11 LEU A CA 1 ATOM 126 C C . LEU A 1 11 ? -2.699 1.372 -12.529 1.00 0.00 ? ? ? ? ? 11 LEU A C 1 ATOM 127 O O . LEU A 1 11 ? -2.951 0.460 -13.316 1.00 0.00 ? ? ? ? ? 11 LEU A O 1 ATOM 128 C CB . LEU A 1 11 ? -5.020 1.983 -11.631 1.00 0.00 ? ? ? ? ? 11 LEU A CB 1 ATOM 129 C CG . LEU A 1 11 ? -5.467 2.718 -10.366 1.00 0.00 ? ? ? ? ? 11 LEU A CG 1 ATOM 130 C CD1 . LEU A 1 11 ? -6.993 2.799 -10.290 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 1 ATOM 131 C CD2 . LEU A 1 11 ? -4.865 2.074 -9.116 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 1 ATOM 132 H H . LEU A 1 11 ? -4.380 2.598 -14.245 1.00 0.00 ? ? ? ? ? 11 LEU A H 1 ATOM 133 H HA . LEU A 1 11 ? -3.282 3.205 -11.588 1.00 0.00 ? ? ? ? ? 11 LEU A HA 1 ATOM 134 H HB2 . LEU A 1 11 ? -5.818 2.054 -12.370 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 1 ATOM 135 H HB3 . LEU A 1 11 ? -4.901 0.926 -11.390 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 1 ATOM 136 H HG . LEU A 1 11 ? -5.093 3.740 -10.414 1.00 0.00 ? ? ? ? ? 11 LEU A HG 1 ATOM 137 H HD11 . LEU A 1 11 ? -7.384 3.181 -11.234 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 1 ATOM 138 H HD12 . LEU A 1 11 ? -7.401 1.806 -10.103 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 1 ATOM 139 H HD13 . LEU A 1 11 ? -7.282 3.469 -9.480 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 1 ATOM 140 H HD21 . LEU A 1 11 ? -3.789 1.958 -9.249 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 1 ATOM 141 H HD22 . LEU A 1 11 ? -5.057 2.710 -8.251 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 1 ATOM 142 H HD23 . LEU A 1 11 ? -5.319 1.097 -8.956 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 1 ATOM 143 N N . SER A 1 12 ? -1.567 1.487 -11.851 1.00 0.00 ? ? ? ? ? 12 SER A N 1 ATOM 144 C CA . SER A 1 12 ? -0.505 0.506 -11.997 1.00 0.00 ? ? ? ? ? 12 SER A CA 1 ATOM 145 C C . SER A 1 12 ? -0.137 -0.073 -10.629 1.00 0.00 ? ? ? ? ? 12 SER A C 1 ATOM 146 O O . SER A 1 12 ? -0.294 0.592 -9.607 1.00 0.00 ? ? ? ? ? 12 SER A O 1 ATOM 147 C CB . SER A 1 12 ? 0.728 1.123 -12.660 1.00 0.00 ? ? ? ? ? 12 SER A CB 1 ATOM 148 O OG . SER A 1 12 ? 0.547 1.299 -14.063 1.00 0.00 ? ? ? ? ? 12 SER A OG 1 ATOM 149 H H . SER A 1 12 ? -1.370 2.232 -11.214 1.00 0.00 ? ? ? ? ? 12 SER A H 1 ATOM 150 H HA . SER A 1 12 ? -0.915 -0.269 -12.643 1.00 0.00 ? ? ? ? ? 12 SER A HA 1 ATOM 151 H HB2 . SER A 1 12 ? 0.944 2.087 -12.199 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 1 ATOM 152 H HB3 . SER A 1 12 ? 1.593 0.485 -12.483 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 1 ATOM 153 H HG . SER A 1 12 ? -0.275 1.841 -14.237 1.00 0.00 ? ? ? ? ? 12 SER A HG 1 ATOM 154 N N . VAL A 1 13 ? 0.344 -1.307 -10.655 1.00 0.00 ? ? ? ? ? 13 VAL A N 1 ATOM 155 C CA . VAL A 1 13 ? 0.736 -1.984 -9.430 1.00 0.00 ? ? ? ? ? 13 VAL A CA 1 ATOM 156 C C . VAL A 1 13 ? 2.135 -2.577 -9.605 1.00 0.00 ? ? ? ? ? 13 VAL A C 1 ATOM 157 O O . VAL A 1 13 ? 2.510 -2.978 -10.706 1.00 0.00 ? ? ? ? ? 13 VAL A O 1 ATOM 158 C CB . VAL A 1 13 ? -0.315 -3.030 -9.052 1.00 0.00 ? ? ? ? ? 13 VAL A CB 1 ATOM 159 C CG1 . VAL A 1 13 ? -1.685 -2.664 -9.626 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 1 ATOM 160 C CG2 . VAL A 1 13 ? 0.115 -4.427 -9.506 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 1 ATOM 161 H H . VAL A 1 13 ? 0.469 -1.842 -11.491 1.00 0.00 ? ? ? ? ? 13 VAL A H 1 ATOM 162 H HA . VAL A 1 13 ? 0.768 -1.236 -8.638 1.00 0.00 ? ? ? ? ? 13 VAL A HA 1 ATOM 163 H HB . VAL A 1 13 ? -0.399 -3.043 -7.966 1.00 0.00 ? ? ? ? ? 13 VAL A HB 1 ATOM 164 H HG11 . VAL A 1 13 ? -1.686 -2.838 -10.703 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 1 ATOM 165 H HG12 . VAL A 1 13 ? -2.452 -3.282 -9.158 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 1 ATOM 166 H HG13 . VAL A 1 13 ? -1.893 -1.613 -9.427 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 1 ATOM 167 H HG21 . VAL A 1 13 ? 0.668 -4.350 -10.443 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 1 ATOM 168 H HG22 . VAL A 1 13 ? 0.751 -4.877 -8.744 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 1 ATOM 169 H HG23 . VAL A 1 13 ? -0.768 -5.048 -9.656 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 1 ATOM 170 N N . PHE A 1 14 ? 2.869 -2.614 -8.502 1.00 0.00 ? ? ? ? ? 14 PHE A N 1 ATOM 171 C CA . PHE A 1 14 ? 4.219 -3.152 -8.520 1.00 0.00 ? ? ? ? ? 14 PHE A CA 1 ATOM 172 C C . PHE A 1 14 ? 4.199 -4.679 -8.609 1.00 0.00 ? ? ? ? ? 14 PHE A C 1 ATOM 173 O O . PHE A 1 14 ? 4.079 -5.362 -7.593 1.00 0.00 ? ? ? ? ? 14 PHE A O 1 ATOM 174 C CB . PHE A 1 14 ? 4.882 -2.738 -7.205 1.00 0.00 ? ? ? ? ? 14 PHE A CB 1 ATOM 175 C CG . PHE A 1 14 ? 6.118 -3.564 -6.844 1.00 0.00 ? ? ? ? ? 14 PHE A CG 1 ATOM 176 C CD1 . PHE A 1 14 ? 7.292 -3.354 -7.498 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 1 ATOM 177 C CD2 . PHE A 1 14 ? 6.043 -4.510 -5.870 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 1 ATOM 178 C CE1 . PHE A 1 14 ? 8.439 -4.121 -7.163 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 1 ATOM 179 C CE2 . PHE A 1 14 ? 7.189 -5.277 -5.535 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 1 ATOM 180 C CZ . PHE A 1 14 ? 8.363 -5.067 -6.188 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 1 ATOM 181 H H . PHE A 1 14 ? 2.556 -2.287 -7.611 1.00 0.00 ? ? ? ? ? 14 PHE A H 1 ATOM 182 H HA . PHE A 1 14 ? 4.718 -2.745 -9.399 1.00 0.00 ? ? ? ? ? 14 PHE A HA 1 ATOM 183 H HB2 . PHE A 1 14 ? 5.166 -1.687 -7.269 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 1 ATOM 184 H HB3 . PHE A 1 14 ? 4.153 -2.822 -6.399 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 1 ATOM 185 H HD1 . PHE A 1 14 ? 7.352 -2.596 -8.279 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 1 ATOM 186 H HD2 . PHE A 1 14 ? 5.102 -4.679 -5.346 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 1 ATOM 187 H HE1 . PHE A 1 14 ? 9.380 -3.952 -7.686 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 1 ATOM 188 H HE2 . PHE A 1 14 ? 7.129 -6.035 -4.754 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 1 ATOM 189 H HZ . PHE A 1 14 ? 9.244 -5.656 -5.931 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 1 ATOM 190 N N . LYS A 1 15 ? 4.321 -5.171 -9.833 1.00 0.00 ? ? ? ? ? 15 LYS A N 1 ATOM 191 C CA . LYS A 1 15 ? 4.319 -6.605 -10.068 1.00 0.00 ? ? ? ? ? 15 LYS A CA 1 ATOM 192 C C . LYS A 1 15 ? 5.457 -7.249 -9.274 1.00 0.00 ? ? ? ? ? 15 LYS A C 1 ATOM 193 O O . LYS A 1 15 ? 6.586 -7.330 -9.756 1.00 0.00 ? ? ? ? ? 15 LYS A O 1 ATOM 194 C CB . LYS A 1 15 ? 4.369 -6.902 -11.567 1.00 0.00 ? ? ? ? ? 15 LYS A CB 1 ATOM 195 C CG . LYS A 1 15 ? 2.973 -7.209 -12.113 1.00 0.00 ? ? ? ? ? 15 LYS A CG 1 ATOM 196 C CD . LYS A 1 15 ? 2.103 -5.950 -12.131 1.00 0.00 ? ? ? ? ? 15 LYS A CD 1 ATOM 197 C CE . LYS A 1 15 ? 0.629 -6.300 -11.919 1.00 0.00 ? ? ? ? ? 15 LYS A CE 1 ATOM 198 N NZ . LYS A 1 15 ? 0.203 -7.350 -12.871 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 1 ATOM 199 H H . LYS A 1 15 ? 4.418 -4.609 -10.654 1.00 0.00 ? ? ? ? ? 15 LYS A H 1 ATOM 200 H HA . LYS A 1 15 ? 3.373 -6.996 -9.693 1.00 0.00 ? ? ? ? ? 15 LYS A HA 1 ATOM 201 H HB2 . LYS A 1 15 ? 4.792 -6.049 -12.098 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 1 ATOM 202 H HB3 . LYS A 1 15 ? 5.030 -7.750 -11.751 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 1 ATOM 203 H HG2 . LYS A 1 15 ? 3.054 -7.614 -13.122 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 1 ATOM 204 H HG3 . LYS A 1 15 ? 2.499 -7.975 -11.499 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 1 ATOM 205 H HD2 . LYS A 1 15 ? 2.434 -5.264 -11.352 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 1 ATOM 206 H HD3 . LYS A 1 15 ? 2.225 -5.434 -13.083 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 1 ATOM 207 H HE2 . LYS A 1 15 ? 0.474 -6.644 -10.896 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 1 ATOM 208 H HE3 . LYS A 1 15 ? 0.015 -5.409 -12.052 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 1 ATOM 209 H HZ1 . LYS A 1 15 ? -0.506 -7.915 -12.449 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 1 ATOM 210 H HZ2 . LYS A 1 15 ? -0.161 -6.922 -13.698 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 1 ATOM 211 H HZ3 . LYS A 1 15 ? 0.987 -7.922 -13.109 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 1 ATOM 212 N N . GLY A 1 16 ? 5.122 -7.689 -8.070 1.00 0.00 ? ? ? ? ? 16 GLY A N 1 ATOM 213 C CA . GLY A 1 16 ? 6.102 -8.323 -7.205 1.00 0.00 ? ? ? ? ? 16 GLY A CA 1 ATOM 214 C C . GLY A 1 16 ? 6.256 -9.807 -7.546 1.00 0.00 ? ? ? ? ? 16 GLY A C 1 ATOM 215 O O . GLY A 1 16 ? 5.328 -10.429 -8.059 1.00 0.00 ? ? ? ? ? 16 GLY A O 1 ATOM 216 H H . GLY A 1 16 ? 4.201 -7.619 -7.686 1.00 0.00 ? ? ? ? ? 16 GLY A H 1 ATOM 217 H HA2 . GLY A 1 16 ? 7.064 -7.821 -7.310 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 1 ATOM 218 H HA3 . GLY A 1 16 ? 5.798 -8.215 -6.164 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 1 ATOM 219 N N . PRO A 1 17 ? 7.468 -10.344 -7.240 1.00 0.00 ? ? ? ? ? 17 PRO A N 1 ATOM 220 C CA . PRO A 1 17 ? 7.755 -11.743 -7.509 1.00 0.00 ? ? ? ? ? 17 PRO A CA 1 ATOM 221 C C . PRO A 1 17 ? 7.058 -12.650 -6.494 1.00 0.00 ? ? ? ? ? 17 PRO A C 1 ATOM 222 O O . PRO A 1 17 ? 6.904 -13.848 -6.730 1.00 0.00 ? ? ? ? ? 17 PRO A O 1 ATOM 223 C CB . PRO A 1 17 ? 9.271 -11.849 -7.458 1.00 0.00 ? ? ? ? ? 17 PRO A CB 1 ATOM 224 C CG . PRO A 1 17 ? 9.751 -10.617 -6.708 1.00 0.00 ? ? ? ? ? 17 PRO A CG 1 ATOM 225 C CD . PRO A 1 17 ? 8.591 -9.637 -6.633 1.00 0.00 ? ? ? ? ? 17 PRO A CD 1 ATOM 226 H HA . PRO A 1 17 ? 7.395 -12.006 -8.404 1.00 0.00 ? ? ? ? ? 17 PRO A HA 1 ATOM 227 H HB2 . PRO A 1 17 ? 9.581 -12.762 -6.948 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 1 ATOM 228 H HB3 . PRO A 1 17 ? 9.694 -11.885 -8.462 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 1 ATOM 229 H HG2 . PRO A 1 17 ? 10.089 -10.886 -5.708 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 1 ATOM 230 H HG3 . PRO A 1 17 ? 10.600 -10.165 -7.221 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 1 ATOM 231 H HD2 . PRO A 1 17 ? 8.374 -9.359 -5.601 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 1 ATOM 232 H HD3 . PRO A 1 17 ? 8.816 -8.715 -7.170 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 1 ATOM 233 N N . LEU A 1 18 ? 6.655 -12.046 -5.386 1.00 0.00 ? ? ? ? ? 18 LEU A N 1 ATOM 234 C CA . LEU A 1 18 ? 5.977 -12.785 -4.334 1.00 0.00 ? ? ? ? ? 18 LEU A CA 1 ATOM 235 C C . LEU A 1 18 ? 4.587 -12.186 -4.111 1.00 0.00 ? ? ? ? ? 18 LEU A C 1 ATOM 236 O O . LEU A 1 18 ? 3.585 -12.760 -4.534 1.00 0.00 ? ? ? ? ? 18 LEU A O 1 ATOM 237 C CB . LEU A 1 18 ? 6.838 -12.830 -3.070 1.00 0.00 ? ? ? ? ? 18 LEU A CB 1 ATOM 238 C CG . LEU A 1 18 ? 8.346 -12.966 -3.291 1.00 0.00 ? ? ? ? ? 18 LEU A CG 1 ATOM 239 C CD1 . LEU A 1 18 ? 9.112 -12.766 -1.981 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 1 ATOM 240 C CD2 . LEU A 1 18 ? 8.684 -14.303 -3.954 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 1 ATOM 241 H H . LEU A 1 18 ? 6.784 -11.072 -5.202 1.00 0.00 ? ? ? ? ? 18 LEU A H 1 ATOM 242 H HA . LEU A 1 18 ? 5.859 -13.812 -4.680 1.00 0.00 ? ? ? ? ? 18 LEU A HA 1 ATOM 243 H HB2 . LEU A 1 18 ? 6.656 -11.920 -2.498 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 1 ATOM 244 H HB3 . LEU A 1 18 ? 6.503 -13.665 -2.456 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 1 ATOM 245 H HG . LEU A 1 18 ? 8.664 -12.178 -3.973 1.00 0.00 ? ? ? ? ? 18 LEU A HG 1 ATOM 246 H HD11 . LEU A 1 18 ? 8.696 -11.914 -1.444 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 1 ATOM 247 H HD12 . LEU A 1 18 ? 9.021 -13.662 -1.367 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 1 ATOM 248 H HD13 . LEU A 1 18 ? 10.163 -12.580 -2.200 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 1 ATOM 249 H HD21 . LEU A 1 18 ? 8.739 -15.082 -3.194 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 1 ATOM 250 H HD22 . LEU A 1 18 ? 7.909 -14.556 -4.678 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 1 ATOM 251 H HD23 . LEU A 1 18 ? 9.645 -14.223 -4.463 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 1 ATOM 252 N N . LEU A 1 19 ? 4.571 -11.041 -3.445 1.00 0.00 ? ? ? ? ? 19 LEU A N 1 ATOM 253 C CA . LEU A 1 19 ? 3.321 -10.358 -3.160 1.00 0.00 ? ? ? ? ? 19 LEU A CA 1 ATOM 254 C C . LEU A 1 19 ? 3.257 -9.061 -3.969 1.00 0.00 ? ? ? ? ? 19 LEU A C 1 ATOM 255 O O . LEU A 1 19 ? 4.219 -8.295 -3.999 1.00 0.00 ? ? ? ? ? 19 LEU A O 1 ATOM 256 C CB . LEU A 1 19 ? 3.154 -10.151 -1.653 1.00 0.00 ? ? ? ? ? 19 LEU A CB 1 ATOM 257 C CG . LEU A 1 19 ? 1.717 -10.167 -1.129 1.00 0.00 ? ? ? ? ? 19 LEU A CG 1 ATOM 258 C CD1 . LEU A 1 19 ? 0.735 -9.700 -2.205 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 1 ATOM 259 C CD2 . LEU A 1 19 ? 1.350 -11.546 -0.577 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 1 ATOM 260 H H . LEU A 1 19 ? 5.391 -10.581 -3.104 1.00 0.00 ? ? ? ? ? 19 LEU A H 1 ATOM 261 H HA . LEU A 1 19 ? 2.511 -11.010 -3.487 1.00 0.00 ? ? ? ? ? 19 LEU A HA 1 ATOM 262 H HB2 . LEU A 1 19 ? 3.717 -10.928 -1.136 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 1 ATOM 263 H HB3 . LEU A 1 19 ? 3.608 -9.197 -1.385 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 1 ATOM 264 H HG . LEU A 1 19 ? 1.648 -9.461 -0.302 1.00 0.00 ? ? ? ? ? 19 LEU A HG 1 ATOM 265 H HD11 . LEU A 1 19 ? 0.710 -10.430 -3.015 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 1 ATOM 266 H HD12 . LEU A 1 19 ? -0.260 -9.603 -1.772 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 1 ATOM 267 H HD13 . LEU A 1 19 ? 1.057 -8.735 -2.597 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 1 ATOM 268 H HD21 . LEU A 1 19 ? 1.926 -12.311 -1.098 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 1 ATOM 269 H HD22 . LEU A 1 19 ? 1.576 -11.583 0.489 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 1 ATOM 270 H HD23 . LEU A 1 19 ? 0.286 -11.727 -0.729 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 1 ATOM 271 N N . HIS A 1 20 ? 2.113 -8.854 -4.606 1.00 0.00 ? ? ? ? ? 20 HIS A N 1 ATOM 272 C CA . HIS A 1 20 ? 1.911 -7.663 -5.413 1.00 0.00 ? ? ? ? ? 20 HIS A CA 1 ATOM 273 C C . HIS A 1 20 ? 1.556 -6.483 -4.507 1.00 0.00 ? ? ? ? ? 20 HIS A C 1 ATOM 274 O O . HIS A 1 20 ? 1.053 -6.674 -3.401 1.00 0.00 ? ? ? ? ? 20 HIS A O 1 ATOM 275 C CB . HIS A 1 20 ? 0.862 -7.914 -6.499 1.00 0.00 ? ? ? ? ? 20 HIS A CB 1 ATOM 276 C CG . HIS A 1 20 ? 1.412 -8.564 -7.746 1.00 0.00 ? ? ? ? ? 20 HIS A CG 1 ATOM 277 N ND1 . HIS A 1 20 ? 0.741 -8.552 -8.956 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 1 ATOM 278 C CD2 . HIS A 1 20 ? 2.576 -9.243 -7.958 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 1 ATOM 279 C CE1 . HIS A 1 20 ? 1.476 -9.199 -9.848 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 1 ATOM 280 N NE2 . HIS A 1 20 ? 2.612 -9.627 -9.228 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 1 ATOM 281 H H . HIS A 1 20 ? 1.335 -9.482 -4.577 1.00 0.00 ? ? ? ? ? 20 HIS A H 1 ATOM 282 H HA . HIS A 1 20 ? 2.860 -7.457 -5.909 1.00 0.00 ? ? ? ? ? 20 HIS A HA 1 ATOM 283 H HB2 . HIS A 1 20 ? 0.075 -8.546 -6.089 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 1 ATOM 284 H HB3 . HIS A 1 20 ? 0.401 -6.964 -6.770 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 1 ATOM 285 H HD1 . HIS A 1 20 ? -0.148 -8.127 -9.127 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 1 ATOM 286 H HD2 . HIS A 1 20 ? 3.345 -9.438 -7.210 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 1 ATOM 287 H HE1 . HIS A 1 20 ? 1.218 -9.361 -10.895 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 1 ATOM 288 N N . ILE A 1 21 ? 1.831 -5.288 -5.009 1.00 0.00 ? ? ? ? ? 21 ILE A N 1 ATOM 289 C CA . ILE A 1 21 ? 1.547 -4.077 -4.259 1.00 0.00 ? ? ? ? ? 21 ILE A CA 1 ATOM 290 C C . ILE A 1 21 ? 0.686 -3.143 -5.112 1.00 0.00 ? ? ? ? ? 21 ILE A C 1 ATOM 291 O O . ILE A 1 21 ? 1.043 -2.827 -6.246 1.00 0.00 ? ? ? ? ? 21 ILE A O 1 ATOM 292 C CB . ILE A 1 21 ? 2.845 -3.436 -3.765 1.00 0.00 ? ? ? ? ? 21 ILE A CB 1 ATOM 293 C CG1 . ILE A 1 21 ? 3.811 -4.495 -3.230 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 1 ATOM 294 C CG2 . ILE A 1 21 ? 2.559 -2.346 -2.729 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 1 ATOM 295 C CD1 . ILE A 1 21 ? 3.623 -4.699 -1.725 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 1 ATOM 296 H H . ILE A 1 21 ? 2.240 -5.141 -5.910 1.00 0.00 ? ? ? ? ? 21 ILE A H 1 ATOM 297 H HA . ILE A 1 21 ? 0.974 -4.366 -3.377 1.00 0.00 ? ? ? ? ? 21 ILE A HA 1 ATOM 298 H HB . ILE A 1 21 ? 3.332 -2.954 -4.612 1.00 0.00 ? ? ? ? ? 21 ILE A HB 1 ATOM 299 H HG12 . ILE A 1 21 ? 3.647 -5.438 -3.752 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 1 ATOM 300 H HG13 . ILE A 1 21 ? 4.838 -4.192 -3.435 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 1 ATOM 301 H HG21 . ILE A 1 21 ? 3.381 -2.299 -2.015 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 1 ATOM 302 H HG22 . ILE A 1 21 ? 2.459 -1.384 -3.232 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 1 ATOM 303 H HG23 . ILE A 1 21 ? 1.633 -2.579 -2.203 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 1 ATOM 304 H HD11 . ILE A 1 21 ? 3.802 -5.745 -1.475 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 1 ATOM 305 H HD12 . ILE A 1 21 ? 4.329 -4.070 -1.183 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 1 ATOM 306 H HD13 . ILE A 1 21 ? 2.605 -4.428 -1.446 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 1 ATOM 307 N N . SER A 1 22 ? -0.432 -2.728 -4.535 1.00 0.00 ? ? ? ? ? 22 SER A N 1 ATOM 308 C CA . SER A 1 22 ? -1.347 -1.838 -5.228 1.00 0.00 ? ? ? ? ? 22 SER A CA 1 ATOM 309 C C . SER A 1 22 ? -1.781 -0.705 -4.296 1.00 0.00 ? ? ? ? ? 22 SER A C 1 ATOM 310 O O . SER A 1 22 ? -2.267 -0.955 -3.194 1.00 0.00 ? ? ? ? ? 22 SER A O 1 ATOM 311 C CB . SER A 1 22 ? -2.569 -2.598 -5.746 1.00 0.00 ? ? ? ? ? 22 SER A CB 1 ATOM 312 O OG . SER A 1 22 ? -2.462 -4.000 -5.518 1.00 0.00 ? ? ? ? ? 22 SER A OG 1 ATOM 313 H H . SER A 1 22 ? -0.715 -2.990 -3.612 1.00 0.00 ? ? ? ? ? 22 SER A H 1 ATOM 314 H HA . SER A 1 22 ? -0.781 -1.443 -6.072 1.00 0.00 ? ? ? ? ? 22 SER A HA 1 ATOM 315 H HB2 . SER A 1 22 ? -3.466 -2.218 -5.256 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 1 ATOM 316 H HB3 . SER A 1 22 ? -2.687 -2.412 -6.813 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 1 ATOM 317 H HG . SER A 1 22 ? -3.076 -4.495 -6.133 1.00 0.00 ? ? ? ? ? 22 SER A HG 1 ATOM 318 N N . PRO A 1 23 ? -1.585 0.549 -4.785 1.00 0.00 ? ? ? ? ? 23 PRO A N 1 ATOM 319 C CA . PRO A 1 23 ? -1.004 0.757 -6.100 1.00 0.00 ? ? ? ? ? 23 PRO A CA 1 ATOM 320 C C . PRO A 1 23 ? 0.503 0.492 -6.082 1.00 0.00 ? ? ? ? ? 23 PRO A C 1 ATOM 321 O O . PRO A 1 23 ? 1.044 0.036 -5.076 1.00 0.00 ? ? ? ? ? 23 PRO A O 1 ATOM 322 C CB . PRO A 1 23 ? -1.350 2.192 -6.461 1.00 0.00 ? ? ? ? ? 23 PRO A CB 1 ATOM 323 C CG . PRO A 1 23 ? -1.705 2.877 -5.152 1.00 0.00 ? ? ? ? ? 23 PRO A CG 1 ATOM 324 C CD . PRO A 1 23 ? -1.911 1.797 -4.102 1.00 0.00 ? ? ? ? ? 23 PRO A CD 1 ATOM 325 H HA . PRO A 1 23 ? -1.388 0.107 -6.756 1.00 0.00 ? ? ? ? ? 23 PRO A HA 1 ATOM 326 H HB2 . PRO A 1 23 ? -0.508 2.687 -6.945 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 1 ATOM 327 H HB3 . PRO A 1 23 ? -2.185 2.229 -7.161 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 1 ATOM 328 H HG2 . PRO A 1 23 ? -0.910 3.558 -4.848 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 1 ATOM 329 H HG3 . PRO A 1 23 ? -2.609 3.475 -5.267 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 1 ATOM 330 H HD2 . PRO A 1 23 ? -1.266 1.956 -3.238 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 1 ATOM 331 H HD3 . PRO A 1 23 ? -2.938 1.792 -3.736 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 1 ATOM 332 N N . ALA A 1 24 ? 1.138 0.789 -7.206 1.00 0.00 ? ? ? ? ? 24 ALA A N 1 ATOM 333 C CA . ALA A 1 24 ? 2.571 0.588 -7.332 1.00 0.00 ? ? ? ? ? 24 ALA A CA 1 ATOM 334 C C . ALA A 1 24 ? 3.299 1.518 -6.360 1.00 0.00 ? ? ? ? ? 24 ALA A C 1 ATOM 335 O O . ALA A 1 24 ? 3.691 1.100 -5.271 1.00 0.00 ? ? ? ? ? 24 ALA A O 1 ATOM 336 C CB . ALA A 1 24 ? 2.994 0.817 -8.785 1.00 0.00 ? ? ? ? ? 24 ALA A CB 1 ATOM 337 H H . ALA A 1 24 ? 0.690 1.159 -8.020 1.00 0.00 ? ? ? ? ? 24 ALA A H 1 ATOM 338 H HA . ALA A 1 24 ? 2.786 -0.446 -7.063 1.00 0.00 ? ? ? ? ? 24 ALA A HA 1 ATOM 339 H HB1 . ALA A 1 24 ? 3.711 1.636 -8.830 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 1 ATOM 340 H HB2 . ALA A 1 24 ? 3.453 -0.091 -9.177 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 1 ATOM 341 H HB3 . ALA A 1 24 ? 2.117 1.068 -9.383 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 1 ATOM 342 N N . GLU A 1 25 ? 3.458 2.762 -6.787 1.00 0.00 ? ? ? ? ? 25 GLU A N 1 ATOM 343 C CA . GLU A 1 25 ? 4.132 3.755 -5.968 1.00 0.00 ? ? ? ? ? 25 GLU A CA 1 ATOM 344 C C . GLU A 1 25 ? 3.468 5.123 -6.139 1.00 0.00 ? ? ? ? ? 25 GLU A C 1 ATOM 345 O O . GLU A 1 25 ? 4.090 6.061 -6.636 1.00 0.00 ? ? ? ? ? 25 GLU A O 1 ATOM 346 C CB . GLU A 1 25 ? 5.623 3.823 -6.304 1.00 0.00 ? ? ? ? ? 25 GLU A CB 1 ATOM 347 C CG . GLU A 1 25 ? 6.411 2.777 -5.513 1.00 0.00 ? ? ? ? ? 25 GLU A CG 1 ATOM 348 C CD . GLU A 1 25 ? 7.917 3.023 -5.629 1.00 0.00 ? ? ? ? ? 25 GLU A CD 1 ATOM 349 O OE1 . GLU A 1 25 ? 8.344 4.128 -5.232 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 1 ATOM 350 O OE2 . GLU A 1 25 ? 8.607 2.099 -6.113 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 1 ATOM 351 H H . GLU A 1 25 ? 3.136 3.094 -7.674 1.00 0.00 ? ? ? ? ? 25 GLU A H 1 ATOM 352 H HA . GLU A 1 25 ? 4.012 3.412 -4.940 1.00 0.00 ? ? ? ? ? 25 GLU A HA 1 ATOM 353 H HB2 . GLU A 1 25 ? 5.766 3.660 -7.372 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 1 ATOM 354 H HB3 . GLU A 1 25 ? 6.005 4.819 -6.080 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 1 ATOM 355 H HG2 . GLU A 1 25 ? 6.114 2.809 -4.465 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 1 ATOM 356 H HG3 . GLU A 1 25 ? 6.172 1.780 -5.882 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 1 ATOM 357 N N . GLU A 1 26 ? 2.214 5.194 -5.717 1.00 0.00 ? ? ? ? ? 26 GLU A N 1 ATOM 358 C CA . GLU A 1 26 ? 1.460 6.431 -5.817 1.00 0.00 ? ? ? ? ? 26 GLU A CA 1 ATOM 359 C C . GLU A 1 26 ? 0.236 6.383 -4.900 1.00 0.00 ? ? ? ? ? 26 GLU A C 1 ATOM 360 O O . GLU A 1 26 ? -0.750 5.717 -5.210 1.00 0.00 ? ? ? ? ? 26 GLU A O 1 ATOM 361 C CB . GLU A 1 26 ? 1.049 6.708 -7.265 1.00 0.00 ? ? ? ? ? 26 GLU A CB 1 ATOM 362 C CG . GLU A 1 26 ? 0.177 5.576 -7.813 1.00 0.00 ? ? ? ? ? 26 GLU A CG 1 ATOM 363 C CD . GLU A 1 26 ? -1.252 6.059 -8.067 1.00 0.00 ? ? ? ? ? 26 GLU A CD 1 ATOM 364 O OE1 . GLU A 1 26 ? -2.176 5.393 -7.551 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 1 ATOM 365 O OE2 . GLU A 1 26 ? -1.389 7.082 -8.771 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 1 ATOM 366 H H . GLU A 1 26 ? 1.715 4.426 -5.314 1.00 0.00 ? ? ? ? ? 26 GLU A H 1 ATOM 367 H HA . GLU A 1 26 ? 2.141 7.214 -5.484 1.00 0.00 ? ? ? ? ? 26 GLU A HA 1 ATOM 368 H HB2 . GLU A 1 26 ? 0.504 7.650 -7.319 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 1 ATOM 369 H HB3 . GLU A 1 26 ? 1.939 6.818 -7.885 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 1 ATOM 370 H HG2 . GLU A 1 26 ? 0.607 5.197 -8.741 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 1 ATOM 371 H HG3 . GLU A 1 26 ? 0.165 4.747 -7.106 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 1 ATOM 372 N N . LEU A 1 27 ? 0.340 7.098 -3.789 1.00 0.00 ? ? ? ? ? 27 LEU A N 1 ATOM 373 C CA . LEU A 1 27 ? -0.745 7.145 -2.825 1.00 0.00 ? ? ? ? ? 27 LEU A CA 1 ATOM 374 C C . LEU A 1 27 ? -1.491 8.473 -2.967 1.00 0.00 ? ? ? ? ? 27 LEU A C 1 ATOM 375 O O . LEU A 1 27 ? -0.870 9.528 -3.084 1.00 0.00 ? ? ? ? ? 27 LEU A O 1 ATOM 376 C CB . LEU A 1 27 ? -0.219 6.884 -1.412 1.00 0.00 ? ? ? ? ? 27 LEU A CB 1 ATOM 377 C CG . LEU A 1 27 ? 0.063 5.421 -1.061 1.00 0.00 ? ? ? ? ? 27 LEU A CG 1 ATOM 378 C CD1 . LEU A 1 27 ? 0.652 5.299 0.346 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 1 ATOM 379 C CD2 . LEU A 1 27 ? -1.193 4.565 -1.232 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 1 ATOM 380 H H . LEU A 1 27 ? 1.147 7.637 -3.545 1.00 0.00 ? ? ? ? ? 27 LEU A H 1 ATOM 381 H HA . LEU A 1 27 ? -1.433 6.334 -3.067 1.00 0.00 ? ? ? ? ? 27 LEU A HA 1 ATOM 382 H HB2 . LEU A 1 27 ? 0.701 7.452 -1.278 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 1 ATOM 383 H HB3 . LEU A 1 27 ? -0.943 7.276 -0.698 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 1 ATOM 384 H HG . LEU A 1 27 ? 0.810 5.040 -1.757 1.00 0.00 ? ? ? ? ? 27 LEU A HG 1 ATOM 385 H HD11 . LEU A 1 27 ? 0.603 4.260 0.671 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 1 ATOM 386 H HD12 . LEU A 1 27 ? 1.691 5.628 0.334 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 1 ATOM 387 H HD13 . LEU A 1 27 ? 0.081 5.923 1.034 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 1 ATOM 388 H HD21 . LEU A 1 27 ? -1.352 3.969 -0.334 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 1 ATOM 389 H HD22 . LEU A 1 27 ? -2.055 5.212 -1.396 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 1 ATOM 390 H HD23 . LEU A 1 27 ? -1.068 3.904 -2.090 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 1 ATOM 391 N N . TYR A 1 28 ? -2.813 8.377 -2.953 1.00 0.00 ? ? ? ? ? 28 TYR A N 1 ATOM 392 C CA . TYR A 1 28 ? -3.650 9.558 -3.079 1.00 0.00 ? ? ? ? ? 28 TYR A CA 1 ATOM 393 C C . TYR A 1 28 ? -4.717 9.593 -1.984 1.00 0.00 ? ? ? ? ? 28 TYR A C 1 ATOM 394 O O . TYR A 1 28 ? -5.794 9.021 -2.143 1.00 0.00 ? ? ? ? ? 28 TYR A O 1 ATOM 395 C CB . TYR A 1 28 ? -4.338 9.444 -4.441 1.00 0.00 ? ? ? ? ? 28 TYR A CB 1 ATOM 396 C CG . TYR A 1 28 ? -3.666 10.259 -5.548 1.00 0.00 ? ? ? ? ? 28 TYR A CG 1 ATOM 397 C CD1 . TYR A 1 28 ? -3.275 9.643 -6.719 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 1 ATOM 398 C CD2 . TYR A 1 28 ? -3.452 11.612 -5.375 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 1 ATOM 399 C CE1 . TYR A 1 28 ? -2.643 10.410 -7.761 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 1 ATOM 400 C CE2 . TYR A 1 28 ? -2.821 12.379 -6.417 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 1 ATOM 401 C CZ . TYR A 1 28 ? -2.447 11.741 -7.558 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 1 ATOM 402 O OH . TYR A 1 28 ? -1.850 12.466 -8.542 1.00 0.00 ? ? ? ? ? 28 TYR A OH 1 ATOM 403 H H . TYR A 1 28 ? -3.310 7.515 -2.858 1.00 0.00 ? ? ? ? ? 28 TYR A H 1 ATOM 404 H HA . TYR A 1 28 ? -3.011 10.436 -2.982 1.00 0.00 ? ? ? ? ? 28 TYR A HA 1 ATOM 405 H HB2 . TYR A 1 28 ? -4.359 8.395 -4.739 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 1 ATOM 406 H HB3 . TYR A 1 28 ? -5.373 9.768 -4.342 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 1 ATOM 407 H HD1 . TYR A 1 28 ? -3.444 8.574 -6.855 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 1 ATOM 408 H HD2 . TYR A 1 28 ? -3.762 12.099 -4.451 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 1 ATOM 409 H HE1 . TYR A 1 28 ? -2.329 9.936 -8.690 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 1 ATOM 410 H HE2 . TYR A 1 28 ? -2.646 13.448 -6.294 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 1 ATOM 411 H HH . TYR A 1 28 ? -1.920 13.442 -8.337 1.00 0.00 ? ? ? ? ? 28 TYR A HH 1 ATOM 412 N N . PHE A 1 29 ? -4.381 10.271 -0.896 1.00 0.00 ? ? ? ? ? 29 PHE A N 1 ATOM 413 C CA . PHE A 1 29 ? -5.297 10.388 0.226 1.00 0.00 ? ? ? ? ? 29 PHE A CA 1 ATOM 414 C C . PHE A 1 29 ? -6.406 11.398 -0.076 1.00 0.00 ? ? ? ? ? 29 PHE A C 1 ATOM 415 O O . PHE A 1 29 ? -6.306 12.566 0.297 1.00 0.00 ? ? ? ? ? 29 PHE A O 1 ATOM 416 C CB . PHE A 1 29 ? -4.480 10.887 1.420 1.00 0.00 ? ? ? ? ? 29 PHE A CB 1 ATOM 417 C CG . PHE A 1 29 ? -3.601 9.813 2.064 1.00 0.00 ? ? ? ? ? 29 PHE A CG 1 ATOM 418 C CD1 . PHE A 1 29 ? -4.030 9.162 3.179 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 1 ATOM 419 C CD2 . PHE A 1 29 ? -2.391 9.509 1.522 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 1 ATOM 420 C CE1 . PHE A 1 29 ? -3.214 8.166 3.777 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 1 ATOM 421 C CE2 . PHE A 1 29 ? -1.575 8.513 2.120 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 1 ATOM 422 C CZ . PHE A 1 29 ? -2.004 7.862 3.235 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 1 ATOM 423 H H . PHE A 1 29 ? -3.503 10.734 -0.775 1.00 0.00 ? ? ? ? ? 29 PHE A H 1 ATOM 424 H HA . PHE A 1 29 ? -5.738 9.404 0.388 1.00 0.00 ? ? ? ? ? 29 PHE A HA 1 ATOM 425 H HB2 . PHE A 1 29 ? -3.848 11.713 1.095 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 1 ATOM 426 H HB3 . PHE A 1 29 ? -5.162 11.283 2.172 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 1 ATOM 427 H HD1 . PHE A 1 29 ? -5.000 9.405 3.613 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 1 ATOM 428 H HD2 . PHE A 1 29 ? -2.048 10.031 0.629 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 1 ATOM 429 H HE1 . PHE A 1 29 ? -3.557 7.644 4.670 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 1 ATOM 430 H HE2 . PHE A 1 29 ? -0.606 8.270 1.686 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 1 ATOM 431 H HZ . PHE A 1 29 ? -1.377 7.097 3.694 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 1 ATOM 432 N N . GLY A 1 30 ? -7.439 10.911 -0.747 1.00 0.00 ? ? ? ? ? 30 GLY A N 1 ATOM 433 C CA . GLY A 1 30 ? -8.566 11.756 -1.103 1.00 0.00 ? ? ? ? ? 30 GLY A CA 1 ATOM 434 C C . GLY A 1 30 ? -9.389 11.128 -2.229 1.00 0.00 ? ? ? ? ? 30 GLY A C 1 ATOM 435 O O . GLY A 1 30 ? -8.948 11.086 -3.377 1.00 0.00 ? ? ? ? ? 30 GLY A O 1 ATOM 436 H H . GLY A 1 30 ? -7.513 9.960 -1.047 1.00 0.00 ? ? ? ? ? 30 GLY A H 1 ATOM 437 H HA2 . GLY A 1 30 ? -9.199 11.912 -0.229 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 1 ATOM 438 H HA3 . GLY A 1 30 ? -8.206 12.737 -1.414 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 1 ATOM 439 N N . SER A 1 31 ? -10.571 10.654 -1.863 1.00 0.00 ? ? ? ? ? 31 SER A N 1 ATOM 440 C CA . SER A 1 31 ? -11.460 10.030 -2.828 1.00 0.00 ? ? ? ? ? 31 SER A CA 1 ATOM 441 C C . SER A 1 31 ? -12.470 11.054 -3.348 1.00 0.00 ? ? ? ? ? 31 SER A C 1 ATOM 442 O O . SER A 1 31 ? -12.666 12.104 -2.737 1.00 0.00 ? ? ? ? ? 31 SER A O 1 ATOM 443 C CB . SER A 1 31 ? -12.187 8.833 -2.213 1.00 0.00 ? ? ? ? ? 31 SER A CB 1 ATOM 444 O OG . SER A 1 31 ? -11.997 7.644 -2.975 1.00 0.00 ? ? ? ? ? 31 SER A OG 1 ATOM 445 H H . SER A 1 31 ? -10.923 10.693 -0.927 1.00 0.00 ? ? ? ? ? 31 SER A H 1 ATOM 446 H HA . SER A 1 31 ? -10.813 9.686 -3.635 1.00 0.00 ? ? ? ? ? 31 SER A HA 1 ATOM 447 H HB2 . SER A 1 31 ? -11.827 8.673 -1.197 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 1 ATOM 448 H HB3 . SER A 1 31 ? -13.252 9.052 -2.143 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 1 ATOM 449 H HG . SER A 1 31 ? -12.756 7.524 -3.616 1.00 0.00 ? ? ? ? ? 31 SER A HG 1 ATOM 450 N N . ILE A 1 32 ? -13.085 10.714 -4.471 1.00 0.00 ? ? ? ? ? 32 ILE A N 1 ATOM 451 C CA . ILE A 1 32 ? -14.070 11.591 -5.081 1.00 0.00 ? ? ? ? ? 32 ILE A CA 1 ATOM 452 C C . ILE A 1 32 ? -15.144 11.939 -4.049 1.00 0.00 ? ? ? ? ? 32 ILE A C 1 ATOM 453 O O . ILE A 1 32 ? -15.720 13.025 -4.089 1.00 0.00 ? ? ? ? ? 32 ILE A O 1 ATOM 454 C CB . ILE A 1 32 ? -14.627 10.964 -6.361 1.00 0.00 ? ? ? ? ? 32 ILE A CB 1 ATOM 455 C CG1 . ILE A 1 32 ? -15.157 12.039 -7.312 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 1 ATOM 456 C CG2 . ILE A 1 32 ? -15.688 9.910 -6.038 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 1 ATOM 457 C CD1 . ILE A 1 32 ? -15.429 11.456 -8.700 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 1 ATOM 458 H H . ILE A 1 32 ? -12.920 9.859 -4.962 1.00 0.00 ? ? ? ? ? 32 ILE A H 1 ATOM 459 H HA . ILE A 1 32 ? -13.557 12.509 -5.369 1.00 0.00 ? ? ? ? ? 32 ILE A HA 1 ATOM 460 H HB . ILE A 1 32 ? -13.812 10.454 -6.873 1.00 0.00 ? ? ? ? ? 32 ILE A HB 1 ATOM 461 H HG12 . ILE A 1 32 ? -16.073 12.468 -6.907 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 1 ATOM 462 H HG13 . ILE A 1 32 ? -14.433 12.850 -7.390 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 1 ATOM 463 H HG21 . ILE A 1 32 ? -16.679 10.326 -6.219 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 1 ATOM 464 H HG22 . ILE A 1 32 ? -15.538 9.038 -6.674 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 1 ATOM 465 H HG23 . ILE A 1 32 ? -15.602 9.617 -4.992 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 1 ATOM 466 H HD11 . ILE A 1 32 ? -15.131 10.408 -8.719 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 1 ATOM 467 H HD12 . ILE A 1 32 ? -16.493 11.536 -8.925 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 1 ATOM 468 H HD13 . ILE A 1 32 ? -14.858 12.010 -9.445 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 1 ATOM 469 N N . GLU A 1 33 ? -15.382 10.997 -3.148 1.00 0.00 ? ? ? ? ? 33 GLU A N 1 ATOM 470 C CA . GLU A 1 33 ? -16.377 11.191 -2.107 1.00 0.00 ? ? ? ? ? 33 GLU A CA 1 ATOM 471 C C . GLU A 1 33 ? -15.883 12.217 -1.085 1.00 0.00 ? ? ? ? ? 33 GLU A C 1 ATOM 472 O O . GLU A 1 33 ? -14.681 12.340 -0.854 1.00 0.00 ? ? ? ? ? 33 GLU A O 1 ATOM 473 C CB . GLU A 1 33 ? -16.725 9.865 -1.428 1.00 0.00 ? ? ? ? ? 33 GLU A CB 1 ATOM 474 C CG . GLU A 1 33 ? -17.789 9.105 -2.222 1.00 0.00 ? ? ? ? ? 33 GLU A CG 1 ATOM 475 C CD . GLU A 1 33 ? -19.171 9.274 -1.588 1.00 0.00 ? ? ? ? ? 33 GLU A CD 1 ATOM 476 O OE1 . GLU A 1 33 ? -19.685 8.259 -1.068 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 1 ATOM 477 O OE2 . GLU A 1 33 ? -19.683 10.413 -1.636 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 1 ATOM 478 H H . GLU A 1 33 ? -14.909 10.116 -3.122 1.00 0.00 ? ? ? ? ? 33 GLU A H 1 ATOM 479 H HA . GLU A 1 33 ? -17.260 11.573 -2.618 1.00 0.00 ? ? ? ? ? 33 GLU A HA 1 ATOM 480 H HB2 . GLU A 1 33 ? -15.828 9.252 -1.336 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 1 ATOM 481 H HB3 . GLU A 1 33 ? -17.086 10.053 -0.417 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 1 ATOM 482 H HG2 . GLU A 1 33 ? -17.810 9.468 -3.249 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 1 ATOM 483 H HG3 . GLU A 1 33 ? -17.531 8.047 -2.263 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 1 ATOM 484 N N . SER A 1 34 ? -16.836 12.928 -0.500 1.00 0.00 ? ? ? ? ? 34 SER A N 1 ATOM 485 C CA . SER A 1 34 ? -16.513 13.940 0.491 1.00 0.00 ? ? ? ? ? 34 SER A CA 1 ATOM 486 C C . SER A 1 34 ? -16.561 13.331 1.894 1.00 0.00 ? ? ? ? ? 34 SER A C 1 ATOM 487 O O . SER A 1 34 ? -16.879 14.020 2.863 1.00 0.00 ? ? ? ? ? 34 SER A O 1 ATOM 488 C CB . SER A 1 34 ? -17.471 15.129 0.396 1.00 0.00 ? ? ? ? ? 34 SER A CB 1 ATOM 489 O OG . SER A 1 34 ? -17.542 15.652 -0.928 1.00 0.00 ? ? ? ? ? 34 SER A OG 1 ATOM 490 H H . SER A 1 34 ? -17.811 12.822 -0.694 1.00 0.00 ? ? ? ? ? 34 SER A H 1 ATOM 491 H HA . SER A 1 34 ? -15.502 14.268 0.251 1.00 0.00 ? ? ? ? ? 34 SER A HA 1 ATOM 492 H HB2 . SER A 1 34 ? -18.465 14.821 0.718 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 1 ATOM 493 H HB3 . SER A 1 34 ? -17.143 15.914 1.078 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 1 ATOM 494 H HG . SER A 1 34 ? -17.580 14.904 -1.590 1.00 0.00 ? ? ? ? ? 34 SER A HG 1 ATOM 495 N N . GLY A 1 35 ? -16.240 12.047 1.959 1.00 0.00 ? ? ? ? ? 35 GLY A N 1 ATOM 496 C CA . GLY A 1 35 ? -16.242 11.339 3.228 1.00 0.00 ? ? ? ? ? 35 GLY A CA 1 ATOM 497 C C . GLY A 1 35 ? -14.858 11.373 3.877 1.00 0.00 ? ? ? ? ? 35 GLY A C 1 ATOM 498 O O . GLY A 1 35 ? -14.417 12.417 4.354 1.00 0.00 ? ? ? ? ? 35 GLY A O 1 ATOM 499 H H . GLY A 1 35 ? -15.982 11.495 1.167 1.00 0.00 ? ? ? ? ? 35 GLY A H 1 ATOM 500 H HA2 . GLY A 1 35 ? -16.974 11.789 3.899 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 1 ATOM 501 H HA3 . GLY A 1 35 ? -16.549 10.305 3.070 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 1 ATOM 502 N N . GLU A 1 36 ? -14.209 10.217 3.875 1.00 0.00 ? ? ? ? ? 36 GLU A N 1 ATOM 503 C CA . GLU A 1 36 ? -12.884 10.101 4.458 1.00 0.00 ? ? ? ? ? 36 GLU A CA 1 ATOM 504 C C . GLU A 1 36 ? -11.817 10.131 3.361 1.00 0.00 ? ? ? ? ? 36 GLU A C 1 ATOM 505 O O . GLU A 1 36 ? -12.105 9.837 2.202 1.00 0.00 ? ? ? ? ? 36 GLU A O 1 ATOM 506 C CB . GLU A 1 36 ? -12.766 8.832 5.304 1.00 0.00 ? ? ? ? ? 36 GLU A CB 1 ATOM 507 C CG . GLU A 1 36 ? -13.413 9.025 6.677 1.00 0.00 ? ? ? ? ? 36 GLU A CG 1 ATOM 508 C CD . GLU A 1 36 ? -14.622 8.104 6.847 1.00 0.00 ? ? ? ? ? 36 GLU A CD 1 ATOM 509 O OE1 . GLU A 1 36 ? -15.732 8.552 6.486 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 1 ATOM 510 O OE2 . GLU A 1 36 ? -14.410 6.973 7.336 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 1 ATOM 511 H H . GLU A 1 36 ? -14.575 9.372 3.485 1.00 0.00 ? ? ? ? ? 36 GLU A H 1 ATOM 512 H HA . GLU A 1 36 ? -12.774 10.972 5.104 1.00 0.00 ? ? ? ? ? 36 GLU A HA 1 ATOM 513 H HB2 . GLU A 1 36 ? -13.244 8.000 4.786 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 1 ATOM 514 H HB3 . GLU A 1 36 ? -11.715 8.569 5.427 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 1 ATOM 515 H HG2 . GLU A 1 36 ? -12.682 8.821 7.459 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 1 ATOM 516 H HG3 . GLU A 1 36 ? -13.723 10.064 6.793 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 1 ATOM 517 N N . LYS A 1 37 ? -10.607 10.488 3.767 1.00 0.00 ? ? ? ? ? 37 LYS A N 1 ATOM 518 C CA . LYS A 1 37 ? -9.496 10.559 2.833 1.00 0.00 ? ? ? ? ? 37 LYS A CA 1 ATOM 519 C C . LYS A 1 37 ? -8.444 9.517 3.218 1.00 0.00 ? ? ? ? ? 37 LYS A C 1 ATOM 520 O O . LYS A 1 37 ? -7.317 9.867 3.564 1.00 0.00 ? ? ? ? ? 37 LYS A O 1 ATOM 521 C CB . LYS A 1 37 ? -8.950 11.987 2.758 1.00 0.00 ? ? ? ? ? 37 LYS A CB 1 ATOM 522 C CG . LYS A 1 37 ? -10.087 13.010 2.765 1.00 0.00 ? ? ? ? ? 37 LYS A CG 1 ATOM 523 C CD . LYS A 1 37 ? -9.584 14.392 2.342 1.00 0.00 ? ? ? ? ? 37 LYS A CD 1 ATOM 524 C CE . LYS A 1 37 ? -9.627 15.373 3.515 1.00 0.00 ? ? ? ? ? 37 LYS A CE 1 ATOM 525 N NZ . LYS A 1 37 ? -8.839 16.587 3.203 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 1 ATOM 526 H H . LYS A 1 37 ? -10.381 10.725 4.711 1.00 0.00 ? ? ? ? ? 37 LYS A H 1 ATOM 527 H HA . LYS A 1 37 ? -9.883 10.310 1.845 1.00 0.00 ? ? ? ? ? 37 LYS A HA 1 ATOM 528 H HB2 . LYS A 1 37 ? -8.285 12.170 3.603 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 1 ATOM 529 H HB3 . LYS A 1 37 ? -8.355 12.105 1.853 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 1 ATOM 530 H HG2 . LYS A 1 37 ? -10.878 12.684 2.090 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 1 ATOM 531 H HG3 . LYS A 1 37 ? -10.523 13.068 3.763 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 1 ATOM 532 H HD2 . LYS A 1 37 ? -8.564 14.312 1.967 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 1 ATOM 533 H HD3 . LYS A 1 37 ? -10.196 14.770 1.523 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 1 ATOM 534 H HE2 . LYS A 1 37 ? -10.660 15.649 3.729 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 1 ATOM 535 H HE3 . LYS A 1 37 ? -9.232 14.896 4.411 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 1 ATOM 536 H HZ1 . LYS A 1 37 ? -8.070 16.342 2.612 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 1 ATOM 537 H HZ2 . LYS A 1 37 ? -9.421 17.252 2.736 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 1 ATOM 538 H HZ3 . LYS A 1 37 ? -8.492 16.986 4.052 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 1 ATOM 539 N N . LYS A 1 38 ? -8.850 8.258 3.145 1.00 0.00 ? ? ? ? ? 38 LYS A N 1 ATOM 540 C CA . LYS A 1 38 ? -7.956 7.163 3.482 1.00 0.00 ? ? ? ? ? 38 LYS A CA 1 ATOM 541 C C . LYS A 1 38 ? -7.691 6.324 2.230 1.00 0.00 ? ? ? ? ? 38 LYS A C 1 ATOM 542 O O . LYS A 1 38 ? -8.585 6.129 1.408 1.00 0.00 ? ? ? ? ? 38 LYS A O 1 ATOM 543 C CB . LYS A 1 38 ? -8.515 6.357 4.656 1.00 0.00 ? ? ? ? ? 38 LYS A CB 1 ATOM 544 C CG . LYS A 1 38 ? -9.800 5.628 4.258 1.00 0.00 ? ? ? ? ? 38 LYS A CG 1 ATOM 545 C CD . LYS A 1 38 ? -9.510 4.175 3.875 1.00 0.00 ? ? ? ? ? 38 LYS A CD 1 ATOM 546 C CE . LYS A 1 38 ? -10.500 3.223 4.548 1.00 0.00 ? ? ? ? ? 38 LYS A CE 1 ATOM 547 N NZ . LYS A 1 38 ? -11.831 3.323 3.909 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 1 ATOM 548 H H . LYS A 1 38 ? -9.768 7.982 2.862 1.00 0.00 ? ? ? ? ? 38 LYS A H 1 ATOM 549 H HA . LYS A 1 38 ? -7.013 7.600 3.810 1.00 0.00 ? ? ? ? ? 38 LYS A HA 1 ATOM 550 H HB2 . LYS A 1 38 ? -7.772 5.634 4.993 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 1 ATOM 551 H HB3 . LYS A 1 38 ? -8.715 7.022 5.496 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 1 ATOM 552 H HG2 . LYS A 1 38 ? -10.508 5.655 5.086 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 1 ATOM 553 H HG3 . LYS A 1 38 ? -10.269 6.142 3.420 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 1 ATOM 554 H HD2 . LYS A 1 38 ? -9.569 4.062 2.792 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 1 ATOM 555 H HD3 . LYS A 1 38 ? -8.493 3.915 4.167 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 1 ATOM 556 H HE2 . LYS A 1 38 ? -10.133 2.199 4.479 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 1 ATOM 557 H HE3 . LYS A 1 38 ? -10.581 3.462 5.608 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 1 ATOM 558 H HZ1 . LYS A 1 38 ? -12.476 3.746 4.545 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 1 ATOM 559 H HZ2 . LYS A 1 38 ? -11.763 3.882 3.082 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 1 ATOM 560 H HZ3 . LYS A 1 38 ? -12.154 2.408 3.666 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 1 ATOM 561 N N . THR A 1 39 ? -6.459 5.849 2.125 1.00 0.00 ? ? ? ? ? 39 THR A N 1 ATOM 562 C CA . THR A 1 39 ? -6.065 5.035 0.988 1.00 0.00 ? ? ? ? ? 39 THR A CA 1 ATOM 563 C C . THR A 1 39 ? -6.064 3.553 1.368 1.00 0.00 ? ? ? ? ? 39 THR A C 1 ATOM 564 O O . THR A 1 39 ? -5.712 3.196 2.491 1.00 0.00 ? ? ? ? ? 39 THR A O 1 ATOM 565 C CB . THR A 1 39 ? -4.706 5.537 0.495 1.00 0.00 ? ? ? ? ? 39 THR A CB 1 ATOM 566 O OG1 . THR A 1 39 ? -4.477 4.799 -0.703 1.00 0.00 ? ? ? ? ? 39 THR A OG1 1 ATOM 567 C CG2 . THR A 1 39 ? -3.558 5.118 1.416 1.00 0.00 ? ? ? ? ? 39 THR A CG2 1 ATOM 568 H H . THR A 1 39 ? -5.737 6.012 2.798 1.00 0.00 ? ? ? ? ? 39 THR A H 1 ATOM 569 H HA . THR A 1 39 ? -6.807 5.163 0.200 1.00 0.00 ? ? ? ? ? 39 THR A HA 1 ATOM 570 H HB . THR A 1 39 ? -4.718 6.617 0.354 1.00 0.00 ? ? ? ? ? 39 THR A HB 1 ATOM 571 H HG1 . THR A 1 39 ? -4.535 3.818 -0.517 1.00 0.00 ? ? ? ? ? 39 THR A HG1 1 ATOM 572 H HG21 . THR A 1 39 ? -2.606 5.330 0.929 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 1 ATOM 573 H HG22 . THR A 1 39 ? -3.621 5.675 2.351 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 1 ATOM 574 H HG23 . THR A 1 39 ? -3.630 4.050 1.624 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 1 ATOM 575 N N . LEU A 1 40 ? -6.461 2.729 0.409 1.00 0.00 ? ? ? ? ? 40 LEU A N 1 ATOM 576 C CA . LEU A 1 40 ? -6.511 1.293 0.629 1.00 0.00 ? ? ? ? ? 40 LEU A CA 1 ATOM 577 C C . LEU A 1 40 ? -5.534 0.602 -0.324 1.00 0.00 ? ? ? ? ? 40 LEU A C 1 ATOM 578 O O . LEU A 1 40 ? -5.659 0.722 -1.542 1.00 0.00 ? ? ? ? ? 40 LEU A O 1 ATOM 579 C CB . LEU A 1 40 ? -7.949 0.783 0.513 1.00 0.00 ? ? ? ? ? 40 LEU A CB 1 ATOM 580 C CG . LEU A 1 40 ? -8.180 -0.670 0.932 1.00 0.00 ? ? ? ? ? 40 LEU A CG 1 ATOM 581 C CD1 . LEU A 1 40 ? -7.096 -1.140 1.903 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 1 ATOM 582 C CD2 . LEU A 1 40 ? -9.585 -0.858 1.507 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 1 ATOM 583 H H . LEU A 1 40 ? -6.746 3.027 -0.502 1.00 0.00 ? ? ? ? ? 40 LEU A H 1 ATOM 584 H HA . LEU A 1 40 ? -6.185 1.108 1.652 1.00 0.00 ? ? ? ? ? 40 LEU A HA 1 ATOM 585 H HB2 . LEU A 1 40 ? -8.590 1.422 1.120 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 1 ATOM 586 H HB3 . LEU A 1 40 ? -8.271 0.898 -0.522 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 1 ATOM 587 H HG . LEU A 1 40 ? -8.110 -1.297 0.043 1.00 0.00 ? ? ? ? ? 40 LEU A HG 1 ATOM 588 H HD11 . LEU A 1 40 ? -6.151 -1.246 1.370 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 1 ATOM 589 H HD12 . LEU A 1 40 ? -6.982 -0.408 2.703 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 1 ATOM 590 H HD13 . LEU A 1 40 ? -7.382 -2.102 2.330 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 1 ATOM 591 H HD21 . LEU A 1 40 ? -10.324 -0.538 0.772 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 1 ATOM 592 H HD22 . LEU A 1 40 ? -9.743 -1.910 1.746 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 1 ATOM 593 H HD23 . LEU A 1 40 ? -9.691 -0.260 2.412 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 1 ATOM 594 N N . ILE A 1 41 ? -4.583 -0.107 0.267 1.00 0.00 ? ? ? ? ? 41 ILE A N 1 ATOM 595 C CA . ILE A 1 41 ? -3.585 -0.818 -0.514 1.00 0.00 ? ? ? ? ? 41 ILE A CA 1 ATOM 596 C C . ILE A 1 41 ? -4.082 -2.237 -0.799 1.00 0.00 ? ? ? ? ? 41 ILE A C 1 ATOM 597 O O . ILE A 1 41 ? -4.794 -2.824 0.014 1.00 0.00 ? ? ? ? ? 41 ILE A O 1 ATOM 598 C CB . ILE A 1 41 ? -2.225 -0.772 0.184 1.00 0.00 ? ? ? ? ? 41 ILE A CB 1 ATOM 599 C CG1 . ILE A 1 41 ? -1.931 0.631 0.719 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 1 ATOM 600 C CG2 . ILE A 1 41 ? -1.116 -1.277 -0.741 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 1 ATOM 601 C CD1 . ILE A 1 41 ? -0.768 0.606 1.714 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 1 ATOM 602 H H . ILE A 1 41 ? -4.488 -0.200 1.258 1.00 0.00 ? ? ? ? ? 41 ILE A H 1 ATOM 603 H HA . ILE A 1 41 ? -3.478 -0.292 -1.464 1.00 0.00 ? ? ? ? ? 41 ILE A HA 1 ATOM 604 H HB . ILE A 1 41 ? -2.259 -1.443 1.042 1.00 0.00 ? ? ? ? ? 41 ILE A HB 1 ATOM 605 H HG12 . ILE A 1 41 ? -1.690 1.297 -0.109 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 1 ATOM 606 H HG13 . ILE A 1 41 ? -2.820 1.033 1.204 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 1 ATOM 607 H HG21 . ILE A 1 41 ? -1.484 -2.123 -1.321 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 1 ATOM 608 H HG22 . ILE A 1 41 ? -0.814 -0.476 -1.416 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 1 ATOM 609 H HG23 . ILE A 1 41 ? -0.260 -1.591 -0.143 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 1 ATOM 610 H HD11 . ILE A 1 41 ? 0.019 1.277 1.370 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 1 ATOM 611 H HD12 . ILE A 1 41 ? -1.121 0.931 2.693 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 1 ATOM 612 H HD13 . ILE A 1 41 ? -0.375 -0.408 1.788 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 1 ATOM 613 N N . VAL A 1 42 ? -3.688 -2.747 -1.957 1.00 0.00 ? ? ? ? ? 42 VAL A N 1 ATOM 614 C CA . VAL A 1 42 ? -4.084 -4.085 -2.359 1.00 0.00 ? ? ? ? ? 42 VAL A CA 1 ATOM 615 C C . VAL A 1 42 ? -2.834 -4.940 -2.575 1.00 0.00 ? ? ? ? ? 42 VAL A C 1 ATOM 616 O O . VAL A 1 42 ? -1.895 -4.514 -3.247 1.00 0.00 ? ? ? ? ? 42 VAL A O 1 ATOM 617 C CB . VAL A 1 42 ? -4.982 -4.016 -3.596 1.00 0.00 ? ? ? ? ? 42 VAL A CB 1 ATOM 618 C CG1 . VAL A 1 42 ? -5.644 -5.368 -3.870 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 1 ATOM 619 C CG2 . VAL A 1 42 ? -6.031 -2.911 -3.451 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 1 ATOM 620 H H . VAL A 1 42 ? -3.109 -2.262 -2.613 1.00 0.00 ? ? ? ? ? 42 VAL A H 1 ATOM 621 H HA . VAL A 1 42 ? -4.666 -4.515 -1.543 1.00 0.00 ? ? ? ? ? 42 VAL A HA 1 ATOM 622 H HB . VAL A 1 42 ? -4.354 -3.771 -4.452 1.00 0.00 ? ? ? ? ? 42 VAL A HB 1 ATOM 623 H HG11 . VAL A 1 42 ? -4.992 -5.970 -4.503 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 1 ATOM 624 H HG12 . VAL A 1 42 ? -5.814 -5.887 -2.926 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 1 ATOM 625 H HG13 . VAL A 1 42 ? -6.597 -5.210 -4.375 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 1 ATOM 626 H HG21 . VAL A 1 42 ? -5.647 -1.987 -3.884 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 1 ATOM 627 H HG22 . VAL A 1 42 ? -6.943 -3.205 -3.970 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 1 ATOM 628 H HG23 . VAL A 1 42 ? -6.249 -2.754 -2.395 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 1 ATOM 629 N N . LEU A 1 43 ? -2.861 -6.130 -1.994 1.00 0.00 ? ? ? ? ? 43 LEU A N 1 ATOM 630 C CA . LEU A 1 43 ? -1.741 -7.048 -2.114 1.00 0.00 ? ? ? ? ? 43 LEU A CA 1 ATOM 631 C C . LEU A 1 43 ? -2.224 -8.353 -2.749 1.00 0.00 ? ? ? ? ? 43 LEU A C 1 ATOM 632 O O . LEU A 1 43 ? -2.967 -9.112 -2.128 1.00 0.00 ? ? ? ? ? 43 LEU A O 1 ATOM 633 C CB . LEU A 1 43 ? -1.056 -7.239 -0.760 1.00 0.00 ? ? ? ? ? 43 LEU A CB 1 ATOM 634 C CG . LEU A 1 43 ? -0.668 -5.958 -0.018 1.00 0.00 ? ? ? ? ? 43 LEU A CG 1 ATOM 635 C CD1 . LEU A 1 43 ? -0.348 -6.250 1.450 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 1 ATOM 636 C CD2 . LEU A 1 43 ? 0.484 -5.242 -0.725 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 1 ATOM 637 H H . LEU A 1 43 ? -3.628 -6.468 -1.449 1.00 0.00 ? ? ? ? ? 43 LEU A H 1 ATOM 638 H HA . LEU A 1 43 ? -1.012 -6.588 -2.782 1.00 0.00 ? ? ? ? ? 43 LEU A HA 1 ATOM 639 H HB2 . LEU A 1 43 ? -1.719 -7.820 -0.118 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 1 ATOM 640 H HB3 . LEU A 1 43 ? -0.156 -7.834 -0.911 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 1 ATOM 641 H HG . LEU A 1 43 ? -1.524 -5.282 -0.032 1.00 0.00 ? ? ? ? ? 43 LEU A HG 1 ATOM 642 H HD11 . LEU A 1 43 ? 0.176 -5.398 1.884 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 1 ATOM 643 H HD12 . LEU A 1 43 ? -1.275 -6.423 1.997 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 1 ATOM 644 H HD13 . LEU A 1 43 ? 0.283 -7.136 1.514 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 1 ATOM 645 H HD21 . LEU A 1 43 ? 0.898 -4.480 -0.065 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 1 ATOM 646 H HD22 . LEU A 1 43 ? 1.261 -5.965 -0.976 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 1 ATOM 647 H HD23 . LEU A 1 43 ? 0.116 -4.772 -1.636 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 1 ATOM 648 N N . THR A 1 44 ? -1.781 -8.576 -3.978 1.00 0.00 ? ? ? ? ? 44 THR A N 1 ATOM 649 C CA . THR A 1 44 ? -2.159 -9.777 -4.703 1.00 0.00 ? ? ? ? ? 44 THR A CA 1 ATOM 650 C C . THR A 1 44 ? -1.026 -10.804 -4.661 1.00 0.00 ? ? ? ? ? 44 THR A C 1 ATOM 651 O O . THR A 1 44 ? 0.006 -10.622 -5.305 1.00 0.00 ? ? ? ? ? 44 THR A O 1 ATOM 652 C CB . THR A 1 44 ? -2.554 -9.367 -6.123 1.00 0.00 ? ? ? ? ? 44 THR A CB 1 ATOM 653 O OG1 . THR A 1 44 ? -3.874 -8.848 -5.980 1.00 0.00 ? ? ? ? ? 44 THR A OG1 1 ATOM 654 C CG2 . THR A 1 44 ? -2.725 -10.569 -7.054 1.00 0.00 ? ? ? ? ? 44 THR A CG2 1 ATOM 655 H H . THR A 1 44 ? -1.177 -7.954 -4.476 1.00 0.00 ? ? ? ? ? 44 THR A H 1 ATOM 656 H HA . THR A 1 44 ? -3.017 -10.226 -4.202 1.00 0.00 ? ? ? ? ? 44 THR A HA 1 ATOM 657 H HB . THR A 1 44 ? -1.841 -8.653 -6.536 1.00 0.00 ? ? ? ? ? 44 THR A HB 1 ATOM 658 H HG1 . THR A 1 44 ? -3.839 -7.917 -5.618 1.00 0.00 ? ? ? ? ? 44 THR A HG1 1 ATOM 659 H HG21 . THR A 1 44 ? -1.986 -10.518 -7.853 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 1 ATOM 660 H HG22 . THR A 1 44 ? -2.584 -11.490 -6.488 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 1 ATOM 661 H HG23 . THR A 1 44 ? -3.726 -10.556 -7.484 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 1 ATOM 662 N N . ASN A 1 45 ? -1.257 -11.861 -3.896 1.00 0.00 ? ? ? ? ? 45 ASN A N 1 ATOM 663 C CA . ASN A 1 45 ? -0.269 -12.917 -3.761 1.00 0.00 ? ? ? ? ? 45 ASN A CA 1 ATOM 664 C C . ASN A 1 45 ? -0.274 -13.779 -5.025 1.00 0.00 ? ? ? ? ? 45 ASN A C 1 ATOM 665 O O . ASN A 1 45 ? -1.105 -14.674 -5.167 1.00 0.00 ? ? ? ? ? 45 ASN A O 1 ATOM 666 C CB . ASN A 1 45 ? -0.589 -13.823 -2.570 1.00 0.00 ? ? ? ? ? 45 ASN A CB 1 ATOM 667 C CG . ASN A 1 45 ? 0.644 -14.618 -2.138 1.00 0.00 ? ? ? ? ? 45 ASN A CG 1 ATOM 668 O OD1 . ASN A 1 45 ? 1.774 -14.277 -2.446 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 1 ATOM 669 N ND2 . ASN A 1 45 ? 0.365 -15.696 -1.411 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 1 ATOM 670 H H . ASN A 1 45 ? -2.099 -12.001 -3.376 1.00 0.00 ? ? ? ? ? 45 ASN A H 1 ATOM 671 H HA . ASN A 1 45 ? 0.681 -12.403 -3.610 1.00 0.00 ? ? ? ? ? 45 ASN A HA 1 ATOM 672 H HB2 . ASN A 1 45 ? -0.947 -13.219 -1.736 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 1 ATOM 673 H HB3 . ASN A 1 45 ? -1.394 -14.508 -2.836 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 1 ATOM 674 H HD21 . ASN A 1 45 ? -0.585 -15.920 -1.193 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 1 ATOM 675 H HD22 . ASN A 1 45 ? 1.106 -16.282 -1.080 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 1 ATOM 676 N N . VAL A 1 46 ? 0.664 -13.479 -5.911 1.00 0.00 ? ? ? ? ? 46 VAL A N 1 ATOM 677 C CA . VAL A 1 46 ? 0.778 -14.215 -7.159 1.00 0.00 ? ? ? ? ? 46 VAL A CA 1 ATOM 678 C C . VAL A 1 46 ? 1.256 -15.639 -6.864 1.00 0.00 ? ? ? ? ? 46 VAL A C 1 ATOM 679 O O . VAL A 1 46 ? 0.736 -16.601 -7.427 1.00 0.00 ? ? ? ? ? 46 VAL A O 1 ATOM 680 C CB . VAL A 1 46 ? 1.695 -13.465 -8.127 1.00 0.00 ? ? ? ? ? 46 VAL A CB 1 ATOM 681 C CG1 . VAL A 1 46 ? 1.097 -12.110 -8.509 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 1 ATOM 682 C CG2 . VAL A 1 46 ? 3.097 -13.300 -7.538 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 1 ATOM 683 H H . VAL A 1 46 ? 1.337 -12.749 -5.788 1.00 0.00 ? ? ? ? ? 46 VAL A H 1 ATOM 684 H HA . VAL A 1 46 ? -0.216 -14.264 -7.604 1.00 0.00 ? ? ? ? ? 46 VAL A HA 1 ATOM 685 H HB . VAL A 1 46 ? 1.782 -14.061 -9.036 1.00 0.00 ? ? ? ? ? 46 VAL A HB 1 ATOM 686 H HG11 . VAL A 1 46 ? 1.464 -11.816 -9.493 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 1 ATOM 687 H HG12 . VAL A 1 46 ? 0.010 -12.186 -8.534 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 1 ATOM 688 H HG13 . VAL A 1 46 ? 1.393 -11.362 -7.773 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 1 ATOM 689 H HG21 . VAL A 1 46 ? 3.050 -12.650 -6.665 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 1 ATOM 690 H HG22 . VAL A 1 46 ? 3.485 -14.276 -7.244 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 1 ATOM 691 H HG23 . VAL A 1 46 ? 3.756 -12.858 -8.285 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 1 ATOM 692 N N . THR A 1 47 ? 2.241 -15.727 -5.982 1.00 0.00 ? ? ? ? ? 47 THR A N 1 ATOM 693 C CA . THR A 1 47 ? 2.795 -17.017 -5.606 1.00 0.00 ? ? ? ? ? 47 THR A CA 1 ATOM 694 C C . THR A 1 47 ? 1.674 -17.996 -5.251 1.00 0.00 ? ? ? ? ? 47 THR A C 1 ATOM 695 O O . THR A 1 47 ? 0.541 -17.585 -5.006 1.00 0.00 ? ? ? ? ? 47 THR A O 1 ATOM 696 C CB . THR A 1 47 ? 3.787 -16.790 -4.464 1.00 0.00 ? ? ? ? ? 47 THR A CB 1 ATOM 697 O OG1 . THR A 1 47 ? 3.124 -15.866 -3.606 1.00 0.00 ? ? ? ? ? 47 THR A OG1 1 ATOM 698 C CG2 . THR A 1 47 ? 5.042 -16.042 -4.918 1.00 0.00 ? ? ? ? ? 47 THR A CG2 1 ATOM 699 H H . THR A 1 47 ? 2.658 -14.940 -5.529 1.00 0.00 ? ? ? ? ? 47 THR A H 1 ATOM 700 H HA . THR A 1 47 ? 3.319 -17.430 -6.467 1.00 0.00 ? ? ? ? ? 47 THR A HA 1 ATOM 701 H HB . THR A 1 47 ? 4.049 -17.733 -3.983 1.00 0.00 ? ? ? ? ? 47 THR A HB 1 ATOM 702 H HG1 . THR A 1 47 ? 3.034 -16.255 -2.689 1.00 0.00 ? ? ? ? ? 47 THR A HG1 1 ATOM 703 H HG21 . THR A 1 47 ? 4.755 -15.206 -5.556 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 1 ATOM 704 H HG22 . THR A 1 47 ? 5.577 -15.667 -4.046 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 1 ATOM 705 H HG23 . THR A 1 47 ? 5.687 -16.720 -5.477 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 1 ATOM 706 N N . LYS A 1 48 ? 2.029 -19.272 -5.236 1.00 0.00 ? ? ? ? ? 48 LYS A N 1 ATOM 707 C CA . LYS A 1 48 ? 1.067 -20.313 -4.916 1.00 0.00 ? ? ? ? ? 48 LYS A CA 1 ATOM 708 C C . LYS A 1 48 ? 1.253 -20.743 -3.460 1.00 0.00 ? ? ? ? ? 48 LYS A C 1 ATOM 709 O O . LYS A 1 48 ? 0.747 -21.785 -3.047 1.00 0.00 ? ? ? ? ? 48 LYS A O 1 ATOM 710 C CB . LYS A 1 48 ? 1.172 -21.466 -5.916 1.00 0.00 ? ? ? ? ? 48 LYS A CB 1 ATOM 711 C CG . LYS A 1 48 ? -0.205 -21.841 -6.468 1.00 0.00 ? ? ? ? ? 48 LYS A CG 1 ATOM 712 C CD . LYS A 1 48 ? -0.425 -23.354 -6.411 1.00 0.00 ? ? ? ? ? 48 LYS A CD 1 ATOM 713 C CE . LYS A 1 48 ? -0.594 -23.936 -7.816 1.00 0.00 ? ? ? ? ? 48 LYS A CE 1 ATOM 714 N NZ . LYS A 1 48 ? -1.873 -24.674 -7.920 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 1 ATOM 715 H H . LYS A 1 48 ? 2.953 -19.598 -5.438 1.00 0.00 ? ? ? ? ? 48 LYS A H 1 ATOM 716 H HA . LYS A 1 48 ? 0.071 -19.882 -5.025 1.00 0.00 ? ? ? ? ? 48 LYS A HA 1 ATOM 717 H HB2 . LYS A 1 48 ? 1.832 -21.183 -6.736 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 1 ATOM 718 H HB3 . LYS A 1 48 ? 1.622 -22.333 -5.431 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 1 ATOM 719 H HG2 . LYS A 1 48 ? -0.981 -21.335 -5.893 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 1 ATOM 720 H HG3 . LYS A 1 48 ? -0.294 -21.495 -7.498 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 1 ATOM 721 H HD2 . LYS A 1 48 ? 0.422 -23.830 -5.916 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 1 ATOM 722 H HD3 . LYS A 1 48 ? -1.309 -23.574 -5.813 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 1 ATOM 723 H HE2 . LYS A 1 48 ? -0.569 -23.135 -8.554 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 1 ATOM 724 H HE3 . LYS A 1 48 ? 0.237 -24.604 -8.042 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 1 ATOM 725 H HZ1 . LYS A 1 48 ? -1.737 -25.500 -8.467 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 1 ATOM 726 H HZ2 . LYS A 1 48 ? -2.187 -24.928 -7.006 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 1 ATOM 727 H HZ3 . LYS A 1 48 ? -2.558 -24.093 -8.359 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 1 ATOM 728 N N . ASN A 1 49 ? 1.981 -19.918 -2.721 1.00 0.00 ? ? ? ? ? 49 ASN A N 1 ATOM 729 C CA . ASN A 1 49 ? 2.240 -20.200 -1.319 1.00 0.00 ? ? ? ? ? 49 ASN A CA 1 ATOM 730 C C . ASN A 1 49 ? 1.918 -18.958 -0.486 1.00 0.00 ? ? ? ? ? 49 ASN A C 1 ATOM 731 O O . ASN A 1 49 ? 1.842 -17.851 -1.018 1.00 0.00 ? ? ? ? ? 49 ASN A O 1 ATOM 732 C CB . ASN A 1 49 ? 3.711 -20.553 -1.092 1.00 0.00 ? ? ? ? ? 49 ASN A CB 1 ATOM 733 C CG . ASN A 1 49 ? 4.051 -21.910 -1.711 1.00 0.00 ? ? ? ? ? 49 ASN A CG 1 ATOM 734 O OD1 . ASN A 1 49 ? 3.404 -22.914 -1.463 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 1 ATOM 735 N ND2 . ASN A 1 49 ? 5.100 -21.884 -2.529 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 1 ATOM 736 H H . ASN A 1 49 ? 2.389 -19.072 -3.065 1.00 0.00 ? ? ? ? ? 49 ASN A H 1 ATOM 737 H HA . ASN A 1 49 ? 1.598 -21.045 -1.074 1.00 0.00 ? ? ? ? ? 49 ASN A HA 1 ATOM 738 H HB2 . ASN A 1 49 ? 4.346 -19.781 -1.527 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 1 ATOM 739 H HB3 . ASN A 1 49 ? 3.922 -20.574 -0.022 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 1 ATOM 740 H HD21 . ASN A 1 49 ? 5.587 -21.026 -2.689 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 1 ATOM 741 H HD22 . ASN A 1 49 ? 5.401 -22.722 -2.983 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 1 ATOM 742 N N . ILE A 1 50 ? 1.736 -19.183 0.807 1.00 0.00 ? ? ? ? ? 50 ILE A N 1 ATOM 743 C CA . ILE A 1 50 ? 1.424 -18.096 1.719 1.00 0.00 ? ? ? ? ? 50 ILE A CA 1 ATOM 744 C C . ILE A 1 50 ? 2.575 -17.089 1.719 1.00 0.00 ? ? ? ? ? 50 ILE A C 1 ATOM 745 O O . ILE A 1 50 ? 3.737 -17.469 1.584 1.00 0.00 ? ? ? ? ? 50 ILE A O 1 ATOM 746 C CB . ILE A 1 50 ? 1.085 -18.642 3.108 1.00 0.00 ? ? ? ? ? 50 ILE A CB 1 ATOM 747 C CG1 . ILE A 1 50 ? 0.006 -19.724 3.023 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 1 ATOM 748 C CG2 . ILE A 1 50 ? 0.689 -17.512 4.060 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 1 ATOM 749 C CD1 . ILE A 1 50 ? -0.593 -20.010 4.401 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 1 ATOM 750 H H . ILE A 1 50 ? 1.799 -20.086 1.232 1.00 0.00 ? ? ? ? ? 50 ILE A H 1 ATOM 751 H HA . ILE A 1 50 ? 0.530 -17.599 1.342 1.00 0.00 ? ? ? ? ? 50 ILE A HA 1 ATOM 752 H HB . ILE A 1 50 ? 1.979 -19.111 3.518 1.00 0.00 ? ? ? ? ? 50 ILE A HB 1 ATOM 753 H HG12 . ILE A 1 50 ? -0.780 -19.406 2.339 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 1 ATOM 754 H HG13 . ILE A 1 50 ? 0.435 -20.638 2.612 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 1 ATOM 755 H HG21 . ILE A 1 50 ? 0.890 -17.816 5.087 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 1 ATOM 756 H HG22 . ILE A 1 50 ? 1.269 -16.619 3.825 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 1 ATOM 757 H HG23 . ILE A 1 50 ? -0.373 -17.296 3.946 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 1 ATOM 758 H HD11 . ILE A 1 50 ? -1.037 -19.098 4.800 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 1 ATOM 759 H HD12 . ILE A 1 50 ? -1.361 -20.778 4.311 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 1 ATOM 760 H HD13 . ILE A 1 50 ? 0.191 -20.357 5.074 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 1 ATOM 761 N N . VAL A 1 51 ? 2.213 -15.823 1.872 1.00 0.00 ? ? ? ? ? 51 VAL A N 1 ATOM 762 C CA . VAL A 1 51 ? 3.201 -14.759 1.891 1.00 0.00 ? ? ? ? ? 51 VAL A CA 1 ATOM 763 C C . VAL A 1 51 ? 2.885 -13.796 3.038 1.00 0.00 ? ? ? ? ? 51 VAL A C 1 ATOM 764 O O . VAL A 1 51 ? 1.824 -13.173 3.056 1.00 0.00 ? ? ? ? ? 51 VAL A O 1 ATOM 765 C CB . VAL A 1 51 ? 3.252 -14.068 0.527 1.00 0.00 ? ? ? ? ? 51 VAL A CB 1 ATOM 766 C CG1 . VAL A 1 51 ? 4.187 -12.857 0.560 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 1 ATOM 767 C CG2 . VAL A 1 51 ? 3.666 -15.050 -0.570 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 1 ATOM 768 H H . VAL A 1 51 ? 1.265 -15.523 1.981 1.00 0.00 ? ? ? ? ? 51 VAL A H 1 ATOM 769 H HA . VAL A 1 51 ? 4.173 -15.216 2.075 1.00 0.00 ? ? ? ? ? 51 VAL A HA 1 ATOM 770 H HB . VAL A 1 51 ? 2.249 -13.710 0.295 1.00 0.00 ? ? ? ? ? 51 VAL A HB 1 ATOM 771 H HG11 . VAL A 1 51 ? 4.811 -12.855 -0.334 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 1 ATOM 772 H HG12 . VAL A 1 51 ? 3.596 -11.942 0.594 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 1 ATOM 773 H HG13 . VAL A 1 51 ? 4.822 -12.912 1.445 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 1 ATOM 774 H HG21 . VAL A 1 51 ? 4.632 -15.490 -0.319 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 1 ATOM 775 H HG22 . VAL A 1 51 ? 2.918 -15.839 -0.652 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 1 ATOM 776 H HG23 . VAL A 1 51 ? 3.744 -14.522 -1.521 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 1 ATOM 777 N N . ALA A 1 52 ? 3.825 -13.704 3.967 1.00 0.00 ? ? ? ? ? 52 ALA A N 1 ATOM 778 C CA . ALA A 1 52 ? 3.660 -12.828 5.114 1.00 0.00 ? ? ? ? ? 52 ALA A CA 1 ATOM 779 C C . ALA A 1 52 ? 4.076 -11.406 4.728 1.00 0.00 ? ? ? ? ? 52 ALA A C 1 ATOM 780 O O . ALA A 1 52 ? 5.240 -11.159 4.415 1.00 0.00 ? ? ? ? ? 52 ALA A O 1 ATOM 781 C CB . ALA A 1 52 ? 4.469 -13.372 6.293 1.00 0.00 ? ? ? ? ? 52 ALA A CB 1 ATOM 782 H H . ALA A 1 52 ? 4.685 -14.214 3.944 1.00 0.00 ? ? ? ? ? 52 ALA A H 1 ATOM 783 H HA . ALA A 1 52 ? 2.604 -12.828 5.383 1.00 0.00 ? ? ? ? ? 52 ALA A HA 1 ATOM 784 H HB1 . ALA A 1 52 ? 4.731 -14.413 6.104 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 1 ATOM 785 H HB2 . ALA A 1 52 ? 5.380 -12.785 6.411 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 1 ATOM 786 H HB3 . ALA A 1 52 ? 3.874 -13.306 7.203 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 1 ATOM 787 N N . PHE A 1 53 ? 3.102 -10.509 4.764 1.00 0.00 ? ? ? ? ? 53 PHE A N 1 ATOM 788 C CA . PHE A 1 53 ? 3.352 -9.119 4.422 1.00 0.00 ? ? ? ? ? 53 PHE A CA 1 ATOM 789 C C . PHE A 1 53 ? 3.240 -8.222 5.657 1.00 0.00 ? ? ? ? ? 53 PHE A C 1 ATOM 790 O O . PHE A 1 53 ? 2.532 -8.553 6.606 1.00 0.00 ? ? ? ? ? 53 PHE A O 1 ATOM 791 C CB . PHE A 1 53 ? 2.282 -8.708 3.409 1.00 0.00 ? ? ? ? ? 53 PHE A CB 1 ATOM 792 C CG . PHE A 1 53 ? 0.891 -8.516 4.016 1.00 0.00 ? ? ? ? ? 53 PHE A CG 1 ATOM 793 C CD1 . PHE A 1 53 ? 0.511 -7.292 4.471 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 1 ATOM 794 C CD2 . PHE A 1 53 ? 0.035 -9.569 4.101 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 1 ATOM 795 C CE1 . PHE A 1 53 ? -0.780 -7.114 5.035 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 1 ATOM 796 C CE2 . PHE A 1 53 ? -1.256 -9.391 4.665 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 1 ATOM 797 C CZ . PHE A 1 53 ? -1.637 -8.167 5.120 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 1 ATOM 798 H H . PHE A 1 53 ? 2.158 -10.718 5.019 1.00 0.00 ? ? ? ? ? 53 PHE A H 1 ATOM 799 H HA . PHE A 1 53 ? 4.365 -9.061 4.024 1.00 0.00 ? ? ? ? ? 53 PHE A HA 1 ATOM 800 H HB2 . PHE A 1 53 ? 2.589 -7.779 2.928 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 1 ATOM 801 H HB3 . PHE A 1 53 ? 2.225 -9.467 2.628 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 1 ATOM 802 H HD1 . PHE A 1 53 ? 1.197 -6.448 4.403 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 1 ATOM 803 H HD2 . PHE A 1 53 ? 0.339 -10.550 3.737 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 1 ATOM 804 H HE1 . PHE A 1 53 ? -1.085 -6.133 5.399 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 1 ATOM 805 H HE2 . PHE A 1 53 ? -1.943 -10.235 4.733 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 1 ATOM 806 H HZ . PHE A 1 53 ? -2.628 -8.030 5.553 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 1 ATOM 807 N N . LYS A 1 54 ? 3.949 -7.104 5.603 1.00 0.00 ? ? ? ? ? 54 LYS A N 1 ATOM 808 C CA . LYS A 1 54 ? 3.938 -6.158 6.705 1.00 0.00 ? ? ? ? ? 54 LYS A CA 1 ATOM 809 C C . LYS A 1 54 ? 4.016 -4.734 6.149 1.00 0.00 ? ? ? ? ? 54 LYS A C 1 ATOM 810 O O . LYS A 1 54 ? 4.772 -4.468 5.217 1.00 0.00 ? ? ? ? ? 54 LYS A O 1 ATOM 811 C CB . LYS A 1 54 ? 5.047 -6.488 7.706 1.00 0.00 ? ? ? ? ? 54 LYS A CB 1 ATOM 812 C CG . LYS A 1 54 ? 4.768 -7.815 8.416 1.00 0.00 ? ? ? ? ? 54 LYS A CG 1 ATOM 813 C CD . LYS A 1 54 ? 5.755 -8.042 9.562 1.00 0.00 ? ? ? ? ? 54 LYS A CD 1 ATOM 814 C CE . LYS A 1 54 ? 5.038 -8.569 10.807 1.00 0.00 ? ? ? ? ? 54 LYS A CE 1 ATOM 815 N NZ . LYS A 1 54 ? 5.436 -7.794 12.003 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 1 ATOM 816 H H . LYS A 1 54 ? 4.523 -6.843 4.827 1.00 0.00 ? ? ? ? ? 54 LYS A H 1 ATOM 817 H HA . LYS A 1 54 ? 2.988 -6.274 7.226 1.00 0.00 ? ? ? ? ? 54 LYS A HA 1 ATOM 818 H HB2 . LYS A 1 54 ? 6.005 -6.542 7.190 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 1 ATOM 819 H HB3 . LYS A 1 54 ? 5.127 -5.688 8.442 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 1 ATOM 820 H HG2 . LYS A 1 54 ? 3.748 -7.817 8.803 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 1 ATOM 821 H HG3 . LYS A 1 54 ? 4.839 -8.635 7.702 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 1 ATOM 822 H HD2 . LYS A 1 54 ? 6.522 -8.751 9.252 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 1 ATOM 823 H HD3 . LYS A 1 54 ? 6.263 -7.107 9.800 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 1 ATOM 824 H HE2 . LYS A 1 54 ? 3.959 -8.504 10.667 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 1 ATOM 825 H HE3 . LYS A 1 54 ? 5.277 -9.623 10.952 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 1 ATOM 826 H HZ1 . LYS A 1 54 ? 5.965 -6.993 11.720 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 1 ATOM 827 H HZ2 . LYS A 1 54 ? 4.618 -7.497 12.495 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 1 ATOM 828 H HZ3 . LYS A 1 54 ? 5.995 -8.368 12.601 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 1 ATOM 829 N N . VAL A 1 55 ? 3.223 -3.856 6.746 1.00 0.00 ? ? ? ? ? 55 VAL A N 1 ATOM 830 C CA . VAL A 1 55 ? 3.192 -2.467 6.322 1.00 0.00 ? ? ? ? ? 55 VAL A CA 1 ATOM 831 C C . VAL A 1 55 ? 3.929 -1.608 7.352 1.00 0.00 ? ? ? ? ? 55 VAL A C 1 ATOM 832 O O . VAL A 1 55 ? 3.672 -1.712 8.550 1.00 0.00 ? ? ? ? ? 55 VAL A O 1 ATOM 833 C CB . VAL A 1 55 ? 1.746 -2.020 6.097 1.00 0.00 ? ? ? ? ? 55 VAL A CB 1 ATOM 834 C CG1 . VAL A 1 55 ? 1.684 -0.548 5.687 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 1 ATOM 835 C CG2 . VAL A 1 55 ? 1.053 -2.907 5.060 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 1 ATOM 836 H H . VAL A 1 55 ? 2.610 -4.081 7.504 1.00 0.00 ? ? ? ? ? 55 VAL A H 1 ATOM 837 H HA . VAL A 1 55 ? 3.717 -2.402 5.370 1.00 0.00 ? ? ? ? ? 55 VAL A HA 1 ATOM 838 H HB . VAL A 1 55 ? 1.211 -2.128 7.041 1.00 0.00 ? ? ? ? ? 55 VAL A HB 1 ATOM 839 H HG11 . VAL A 1 55 ? 2.056 -0.438 4.668 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 1 ATOM 840 H HG12 . VAL A 1 55 ? 0.652 -0.199 5.737 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 1 ATOM 841 H HG13 . VAL A 1 55 ? 2.300 0.044 6.364 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 1 ATOM 842 H HG21 . VAL A 1 55 ? 0.375 -3.595 5.566 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 1 ATOM 843 H HG22 . VAL A 1 55 ? 0.489 -2.283 4.367 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 1 ATOM 844 H HG23 . VAL A 1 55 ? 1.803 -3.476 4.510 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 1 ATOM 845 N N . ARG A 1 56 ? 4.830 -0.778 6.846 1.00 0.00 ? ? ? ? ? 56 ARG A N 1 ATOM 846 C CA . ARG A 1 56 ? 5.606 0.098 7.707 1.00 0.00 ? ? ? ? ? 56 ARG A CA 1 ATOM 847 C C . ARG A 1 56 ? 5.604 1.524 7.153 1.00 0.00 ? ? ? ? ? 56 ARG A C 1 ATOM 848 O O . ARG A 1 56 ? 5.118 1.764 6.049 1.00 0.00 ? ? ? ? ? 56 ARG A O 1 ATOM 849 C CB . ARG A 1 56 ? 7.051 -0.391 7.832 1.00 0.00 ? ? ? ? ? 56 ARG A CB 1 ATOM 850 C CG . ARG A 1 56 ? 7.195 -1.387 8.985 1.00 0.00 ? ? ? ? ? 56 ARG A CG 1 ATOM 851 C CD . ARG A 1 56 ? 7.930 -2.649 8.531 1.00 0.00 ? ? ? ? ? 56 ARG A CD 1 ATOM 852 N NE . ARG A 1 56 ? 8.073 -3.587 9.667 1.00 0.00 ? ? ? ? ? 56 ARG A NE 1 ATOM 853 C CZ . ARG A 1 56 ? 8.971 -4.581 9.711 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 1 ATOM 854 N NH1 . ARG A 1 56 ? 9.810 -4.773 8.684 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 1 ATOM 855 N NH2 . ARG A 1 56 ? 9.030 -5.384 10.782 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 1 ATOM 856 H H . ARG A 1 56 ? 5.033 -0.700 5.870 1.00 0.00 ? ? ? ? ? 56 ARG A H 1 ATOM 857 H HA . ARG A 1 56 ? 5.107 0.052 8.675 1.00 0.00 ? ? ? ? ? 56 ARG A HA 1 ATOM 858 H HB2 . ARG A 1 56 ? 7.361 -0.862 6.899 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 1 ATOM 859 H HB3 . ARG A 1 56 ? 7.713 0.459 7.996 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 1 ATOM 860 H HG2 . ARG A 1 56 ? 7.738 -0.921 9.807 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 1 ATOM 861 H HG3 . ARG A 1 56 ? 6.208 -1.653 9.366 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 1 ATOM 862 H HD2 . ARG A 1 56 ? 7.381 -3.128 7.720 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 1 ATOM 863 H HD3 . ARG A 1 56 ? 8.912 -2.387 8.139 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 1 ATOM 864 H HE . ARG A 1 56 ? 7.462 -3.473 10.450 1.00 0.00 ? ? ? ? ? 56 ARG A HE 1 ATOM 865 H HH11 . ARG A 1 56 ? 9.766 -4.174 7.884 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 1 ATOM 866 H HH12 . ARG A 1 56 ? 10.480 -5.515 8.717 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 1 ATOM 867 H HH21 . ARG A 1 56 ? 8.404 -5.241 11.549 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 1 ATOM 868 H HH22 . ARG A 1 56 ? 9.699 -6.126 10.815 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 1 ATOM 869 N N . THR A 1 57 ? 6.153 2.433 7.945 1.00 0.00 ? ? ? ? ? 57 THR A N 1 ATOM 870 C CA . THR A 1 57 ? 6.221 3.829 7.547 1.00 0.00 ? ? ? ? ? 57 THR A CA 1 ATOM 871 C C . THR A 1 57 ? 7.133 4.610 8.495 1.00 0.00 ? ? ? ? ? 57 THR A C 1 ATOM 872 O O . THR A 1 57 ? 7.414 4.159 9.604 1.00 0.00 ? ? ? ? ? 57 THR A O 1 ATOM 873 C CB . THR A 1 57 ? 4.792 4.375 7.492 1.00 0.00 ? ? ? ? ? 57 THR A CB 1 ATOM 874 O OG1 . THR A 1 57 ? 4.963 5.787 7.400 1.00 0.00 ? ? ? ? ? 57 THR A OG1 1 ATOM 875 C CG2 . THR A 1 57 ? 4.039 4.176 8.809 1.00 0.00 ? ? ? ? ? 57 THR A CG2 1 ATOM 876 H H . THR A 1 57 ? 6.546 2.230 8.842 1.00 0.00 ? ? ? ? ? 57 THR A H 1 ATOM 877 H HA . THR A 1 57 ? 6.669 3.883 6.555 1.00 0.00 ? ? ? ? ? 57 THR A HA 1 ATOM 878 H HB . THR A 1 57 ? 4.241 3.940 6.659 1.00 0.00 ? ? ? ? ? 57 THR A HB 1 ATOM 879 H HG1 . THR A 1 57 ? 4.739 6.098 6.476 1.00 0.00 ? ? ? ? ? 57 THR A HG1 1 ATOM 880 H HG21 . THR A 1 57 ? 3.861 3.113 8.969 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 1 ATOM 881 H HG22 . THR A 1 57 ? 4.634 4.573 9.632 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 1 ATOM 882 H HG23 . THR A 1 57 ? 3.084 4.701 8.764 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 1 ATOM 883 N N . THR A 1 58 ? 7.572 5.768 8.023 1.00 0.00 ? ? ? ? ? 58 THR A N 1 ATOM 884 C CA . THR A 1 58 ? 8.447 6.616 8.814 1.00 0.00 ? ? ? ? ? 58 THR A CA 1 ATOM 885 C C . THR A 1 58 ? 7.666 7.270 9.956 1.00 0.00 ? ? ? ? ? 58 THR A C 1 ATOM 886 O O . THR A 1 58 ? 8.255 7.890 10.840 1.00 0.00 ? ? ? ? ? 58 THR A O 1 ATOM 887 C CB . THR A 1 58 ? 9.106 7.625 7.872 1.00 0.00 ? ? ? ? ? 58 THR A CB 1 ATOM 888 O OG1 . THR A 1 58 ? 8.084 8.587 7.624 1.00 0.00 ? ? ? ? ? 58 THR A OG1 1 ATOM 889 C CG2 . THR A 1 58 ? 9.401 7.033 6.493 1.00 0.00 ? ? ? ? ? 58 THR A CG2 1 ATOM 890 H H . THR A 1 58 ? 7.339 6.127 7.119 1.00 0.00 ? ? ? ? ? 58 THR A H 1 ATOM 891 H HA . THR A 1 58 ? 9.213 5.989 9.269 1.00 0.00 ? ? ? ? ? 58 THR A HA 1 ATOM 892 H HB . THR A 1 58 ? 10.008 8.043 8.318 1.00 0.00 ? ? ? ? ? 58 THR A HB 1 ATOM 893 H HG1 . THR A 1 58 ? 7.270 8.135 7.261 1.00 0.00 ? ? ? ? ? 58 THR A HG1 1 ATOM 894 H HG21 . THR A 1 58 ? 9.489 5.949 6.574 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 1 ATOM 895 H HG22 . THR A 1 58 ? 8.590 7.281 5.809 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 1 ATOM 896 H HG23 . THR A 1 58 ? 10.336 7.446 6.113 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 1 ATOM 897 N N . ALA A 1 59 ? 6.352 7.109 9.900 1.00 0.00 ? ? ? ? ? 59 ALA A N 1 ATOM 898 C CA . ALA A 1 59 ? 5.485 7.676 10.918 1.00 0.00 ? ? ? ? ? 59 ALA A CA 1 ATOM 899 C C . ALA A 1 59 ? 4.249 6.790 11.081 1.00 0.00 ? ? ? ? ? 59 ALA A C 1 ATOM 900 O O . ALA A 1 59 ? 3.161 7.147 10.632 1.00 0.00 ? ? ? ? ? 59 ALA A O 1 ATOM 901 C CB . ALA A 1 59 ? 5.125 9.114 10.539 1.00 0.00 ? ? ? ? ? 59 ALA A CB 1 ATOM 902 H H . ALA A 1 59 ? 5.881 6.604 9.177 1.00 0.00 ? ? ? ? ? 59 ALA A H 1 ATOM 903 H HA . ALA A 1 59 ? 6.039 7.689 11.857 1.00 0.00 ? ? ? ? ? 59 ALA A HA 1 ATOM 904 H HB1 . ALA A 1 59 ? 4.051 9.187 10.365 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 1 ATOM 905 H HB2 . ALA A 1 59 ? 5.408 9.786 11.350 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 1 ATOM 906 H HB3 . ALA A 1 59 ? 5.659 9.396 9.632 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 1 ATOM 907 N N . PRO A 1 60 ? 4.464 5.620 11.741 1.00 0.00 ? ? ? ? ? 60 PRO A N 1 ATOM 908 C CA . PRO A 1 60 ? 3.380 4.679 11.969 1.00 0.00 ? ? ? ? ? 60 PRO A CA 1 ATOM 909 C C . PRO A 1 60 ? 2.448 5.174 13.077 1.00 0.00 ? ? ? ? ? 60 PRO A C 1 ATOM 910 O O . PRO A 1 60 ? 1.312 4.715 13.188 1.00 0.00 ? ? ? ? ? 60 PRO A O 1 ATOM 911 C CB . PRO A 1 60 ? 4.064 3.366 12.311 1.00 0.00 ? ? ? ? ? 60 PRO A CB 1 ATOM 912 C CG . PRO A 1 60 ? 5.483 3.729 12.717 1.00 0.00 ? ? ? ? ? 60 PRO A CG 1 ATOM 913 C CD . PRO A 1 60 ? 5.739 5.164 12.287 1.00 0.00 ? ? ? ? ? 60 PRO A CD 1 ATOM 914 H HA . PRO A 1 60 ? 2.812 4.599 11.150 1.00 0.00 ? ? ? ? ? 60 PRO A HA 1 ATOM 915 H HB2 . PRO A 1 60 ? 3.545 2.855 13.121 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 1 ATOM 916 H HB3 . PRO A 1 60 ? 4.063 2.691 11.455 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 1 ATOM 917 H HG2 . PRO A 1 60 ? 5.610 3.625 13.795 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 1 ATOM 918 H HG3 . PRO A 1 60 ? 6.199 3.056 12.245 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 1 ATOM 919 H HD2 . PRO A 1 60 ? 6.052 5.781 13.130 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 1 ATOM 920 H HD3 . PRO A 1 60 ? 6.531 5.219 11.540 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 1 ATOM 921 N N . GLU A 1 61 ? 2.963 6.104 13.868 1.00 0.00 ? ? ? ? ? 61 GLU A N 1 ATOM 922 C CA . GLU A 1 61 ? 2.191 6.666 14.963 1.00 0.00 ? ? ? ? ? 61 GLU A CA 1 ATOM 923 C C . GLU A 1 61 ? 1.376 7.867 14.477 1.00 0.00 ? ? ? ? ? 61 GLU A C 1 ATOM 924 O O . GLU A 1 61 ? 0.826 8.615 15.283 1.00 0.00 ? ? ? ? ? 61 GLU A O 1 ATOM 925 C CB . GLU A 1 61 ? 3.099 7.056 16.131 1.00 0.00 ? ? ? ? ? 61 GLU A CB 1 ATOM 926 C CG . GLU A 1 61 ? 4.077 8.158 15.720 1.00 0.00 ? ? ? ? ? 61 GLU A CG 1 ATOM 927 C CD . GLU A 1 61 ? 4.871 8.665 16.926 1.00 0.00 ? ? ? ? ? 61 GLU A CD 1 ATOM 928 O OE1 . GLU A 1 61 ? 4.389 9.631 17.557 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 1 ATOM 929 O OE2 . GLU A 1 61 ? 5.941 8.075 17.190 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 1 ATOM 930 H H . GLU A 1 61 ? 3.887 6.472 13.770 1.00 0.00 ? ? ? ? ? 61 GLU A H 1 ATOM 931 H HA . GLU A 1 61 ? 1.520 5.869 15.283 1.00 0.00 ? ? ? ? ? 61 GLU A HA 1 ATOM 932 H HB2 . GLU A 1 61 ? 2.493 7.397 16.970 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 1 ATOM 933 H HB3 . GLU A 1 61 ? 3.653 6.182 16.473 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 1 ATOM 934 H HG2 . GLU A 1 61 ? 4.763 7.777 14.963 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 1 ATOM 935 H HG3 . GLU A 1 61 ? 3.530 8.985 15.267 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 1 ATOM 936 N N . LYS A 1 62 ? 1.326 8.013 13.161 1.00 0.00 ? ? ? ? ? 62 LYS A N 1 ATOM 937 C CA . LYS A 1 62 ? 0.588 9.110 12.558 1.00 0.00 ? ? ? ? ? 62 LYS A CA 1 ATOM 938 C C . LYS A 1 62 ? -0.450 8.547 11.585 1.00 0.00 ? ? ? ? ? 62 LYS A C 1 ATOM 939 O O . LYS A 1 62 ? -1.591 9.005 11.556 1.00 0.00 ? ? ? ? ? 62 LYS A O 1 ATOM 940 C CB . LYS A 1 62 ? 1.549 10.115 11.920 1.00 0.00 ? ? ? ? ? 62 LYS A CB 1 ATOM 941 C CG . LYS A 1 62 ? 2.397 10.815 12.983 1.00 0.00 ? ? ? ? ? 62 LYS A CG 1 ATOM 942 C CD . LYS A 1 62 ? 3.690 11.365 12.378 1.00 0.00 ? ? ? ? ? 62 LYS A CD 1 ATOM 943 C CE . LYS A 1 62 ? 3.736 12.891 12.479 1.00 0.00 ? ? ? ? ? 62 LYS A CE 1 ATOM 944 N NZ . LYS A 1 62 ? 3.311 13.335 13.826 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 1 ATOM 945 H H . LYS A 1 62 ? 1.776 7.400 12.513 1.00 0.00 ? ? ? ? ? 62 LYS A H 1 ATOM 946 H HA . LYS A 1 62 ? 0.063 9.631 13.360 1.00 0.00 ? ? ? ? ? 62 LYS A HA 1 ATOM 947 H HB2 . LYS A 1 62 ? 2.198 9.603 11.210 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 1 ATOM 948 H HB3 . LYS A 1 62 ? 0.983 10.857 11.355 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 1 ATOM 949 H HG2 . LYS A 1 62 ? 1.827 11.628 13.432 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 1 ATOM 950 H HG3 . LYS A 1 62 ? 2.636 10.113 13.783 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 1 ATOM 951 H HD2 . LYS A 1 62 ? 4.549 10.937 12.895 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 1 ATOM 952 H HD3 . LYS A 1 62 ? 3.764 11.064 11.334 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 1 ATOM 953 H HE2 . LYS A 1 62 ? 4.747 13.245 12.276 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 1 ATOM 954 H HE3 . LYS A 1 62 ? 3.087 13.332 11.723 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 1 ATOM 955 H HZ1 . LYS A 1 62 ? 3.482 12.604 14.487 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 1 ATOM 956 H HZ2 . LYS A 1 62 ? 3.828 14.149 14.088 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 1 ATOM 957 H HZ3 . LYS A 1 62 ? 2.334 13.550 13.813 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 1 ATOM 958 N N . TYR A 1 63 ? -0.016 7.563 10.812 1.00 0.00 ? ? ? ? ? 63 TYR A N 1 ATOM 959 C CA . TYR A 1 63 ? -0.893 6.933 9.840 1.00 0.00 ? ? ? ? ? 63 TYR A CA 1 ATOM 960 C C . TYR A 1 63 ? -1.386 5.575 10.345 1.00 0.00 ? ? ? ? ? 63 TYR A C 1 ATOM 961 O O . TYR A 1 63 ? -0.592 4.749 10.792 1.00 0.00 ? ? ? ? ? 63 TYR A O 1 ATOM 962 C CB . TYR A 1 63 ? -0.046 6.718 8.584 1.00 0.00 ? ? ? ? ? 63 TYR A CB 1 ATOM 963 C CG . TYR A 1 63 ? 0.476 8.013 7.957 1.00 0.00 ? ? ? ? ? 63 TYR A CG 1 ATOM 964 C CD1 . TYR A 1 63 ? 1.827 8.295 7.978 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 1 ATOM 965 C CD2 . TYR A 1 63 ? -0.405 8.899 7.370 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 1 ATOM 966 C CE1 . TYR A 1 63 ? 2.317 9.513 7.388 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 1 ATOM 967 C CE2 . TYR A 1 63 ? 0.086 10.117 6.779 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 1 ATOM 968 C CZ . TYR A 1 63 ? 1.423 10.364 6.817 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 1 ATOM 969 O OH . TYR A 1 63 ? 1.886 11.515 6.260 1.00 0.00 ? ? ? ? ? 63 TYR A OH 1 ATOM 970 H H . TYR A 1 63 ? 0.914 7.196 10.842 1.00 0.00 ? ? ? ? ? 63 TYR A H 1 ATOM 971 H HA . TYR A 1 63 ? -1.750 7.588 9.685 1.00 0.00 ? ? ? ? ? 63 TYR A HA 1 ATOM 972 H HB2 . TYR A 1 63 ? 0.802 6.081 8.835 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 1 ATOM 973 H HB3 . TYR A 1 63 ? -0.640 6.182 7.844 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 1 ATOM 974 H HD1 . TYR A 1 63 ? 2.522 7.595 8.442 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 1 ATOM 975 H HD2 . TYR A 1 63 ? -1.472 8.676 7.353 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 1 ATOM 976 H HE1 . TYR A 1 63 ? 3.382 9.748 7.398 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 1 ATOM 977 H HE2 . TYR A 1 63 ? -0.599 10.825 6.312 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 1 ATOM 978 H HH . TYR A 1 63 ? 1.951 12.230 6.955 1.00 0.00 ? ? ? ? ? 63 TYR A HH 1 ATOM 979 N N . ARG A 1 64 ? -2.695 5.387 10.257 1.00 0.00 ? ? ? ? ? 64 ARG A N 1 ATOM 980 C CA . ARG A 1 64 ? -3.304 4.145 10.700 1.00 0.00 ? ? ? ? ? 64 ARG A CA 1 ATOM 981 C C . ARG A 1 64 ? -3.244 3.098 9.586 1.00 0.00 ? ? ? ? ? 64 ARG A C 1 ATOM 982 O O . ARG A 1 64 ? -4.036 3.141 8.646 1.00 0.00 ? ? ? ? ? 64 ARG A O 1 ATOM 983 C CB . ARG A 1 64 ? -4.762 4.361 11.110 1.00 0.00 ? ? ? ? ? 64 ARG A CB 1 ATOM 984 C CG . ARG A 1 64 ? -5.254 3.223 12.007 1.00 0.00 ? ? ? ? ? 64 ARG A CG 1 ATOM 985 C CD . ARG A 1 64 ? -5.391 3.689 13.458 1.00 0.00 ? ? ? ? ? 64 ARG A CD 1 ATOM 986 N NE . ARG A 1 64 ? -5.942 2.596 14.290 1.00 0.00 ? ? ? ? ? 64 ARG A NE 1 ATOM 987 C CZ . ARG A 1 64 ? -7.244 2.288 14.359 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 1 ATOM 988 N NH1 . ARG A 1 64 ? -8.137 2.988 13.645 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 1 ATOM 989 N NH2 . ARG A 1 64 ? -7.654 1.280 15.141 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 1 ATOM 990 H H . ARG A 1 64 ? -3.334 6.064 9.892 1.00 0.00 ? ? ? ? ? 64 ARG A H 1 ATOM 991 H HA . ARG A 1 64 ? -2.711 3.835 11.561 1.00 0.00 ? ? ? ? ? 64 ARG A HA 1 ATOM 992 H HB2 . ARG A 1 64 ? -4.859 5.311 11.635 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 1 ATOM 993 H HB3 . ARG A 1 64 ? -5.388 4.424 10.220 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 1 ATOM 994 H HG2 . ARG A 1 64 ? -6.216 2.861 11.645 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 1 ATOM 995 H HG3 . ARG A 1 64 ? -4.558 2.386 11.954 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 1 ATOM 996 H HD2 . ARG A 1 64 ? -4.418 3.995 13.843 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 1 ATOM 997 H HD3 . ARG A 1 64 ? -6.043 4.561 13.509 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 1 ATOM 998 H HE . ARG A 1 64 ? -5.303 2.054 14.836 1.00 0.00 ? ? ? ? ? 64 ARG A HE 1 ATOM 999 H HH11 . ARG A 1 64 ? -7.831 3.740 13.061 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 1 ATOM 1000 H HH12 . ARG A 1 64 ? -9.109 2.758 13.696 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 1 ATOM 1001 H HH21 . ARG A 1 64 ? -6.988 0.758 15.673 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 1 ATOM 1002 H HH22 . ARG A 1 64 ? -8.626 1.050 15.192 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 1 ATOM 1003 N N . VAL A 1 65 ? -2.298 2.182 9.728 1.00 0.00 ? ? ? ? ? 65 VAL A N 1 ATOM 1004 C CA . VAL A 1 65 ? -2.124 1.126 8.745 1.00 0.00 ? ? ? ? ? 65 VAL A CA 1 ATOM 1005 C C . VAL A 1 65 ? -2.597 -0.202 9.341 1.00 0.00 ? ? ? ? ? 65 VAL A C 1 ATOM 1006 O O . VAL A 1 65 ? -2.056 -0.664 10.345 1.00 0.00 ? ? ? ? ? 65 VAL A O 1 ATOM 1007 C CB . VAL A 1 65 ? -0.670 1.084 8.272 1.00 0.00 ? ? ? ? ? 65 VAL A CB 1 ATOM 1008 C CG1 . VAL A 1 65 ? 0.030 2.419 8.536 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 1 ATOM 1009 C CG2 . VAL A 1 65 ? 0.087 -0.072 8.929 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 1 ATOM 1010 H H . VAL A 1 65 ? -1.658 2.154 10.496 1.00 0.00 ? ? ? ? ? 65 VAL A H 1 ATOM 1011 H HA . VAL A 1 65 ? -2.752 1.368 7.888 1.00 0.00 ? ? ? ? ? 65 VAL A HA 1 ATOM 1012 H HB . VAL A 1 65 ? -0.672 0.914 7.196 1.00 0.00 ? ? ? ? ? 65 VAL A HB 1 ATOM 1013 H HG11 . VAL A 1 65 ? 1.073 2.350 8.225 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 1 ATOM 1014 H HG12 . VAL A 1 65 ? -0.466 3.208 7.971 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 1 ATOM 1015 H HG13 . VAL A 1 65 ? -0.016 2.649 9.600 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 1 ATOM 1016 H HG21 . VAL A 1 65 ? -0.009 -0.001 10.012 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 1 ATOM 1017 H HG22 . VAL A 1 65 ? -0.330 -1.019 8.588 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 1 ATOM 1018 H HG23 . VAL A 1 65 ? 1.141 -0.019 8.654 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 1 ATOM 1019 N N . LYS A 1 66 ? -3.602 -0.778 8.698 1.00 0.00 ? ? ? ? ? 66 LYS A N 1 ATOM 1020 C CA . LYS A 1 66 ? -4.154 -2.044 9.151 1.00 0.00 ? ? ? ? ? 66 LYS A CA 1 ATOM 1021 C C . LYS A 1 66 ? -4.888 -2.720 7.992 1.00 0.00 ? ? ? ? ? 66 LYS A C 1 ATOM 1022 O O . LYS A 1 66 ? -5.670 -2.079 7.290 1.00 0.00 ? ? ? ? ? 66 LYS A O 1 ATOM 1023 C CB . LYS A 1 66 ? -5.023 -1.835 10.392 1.00 0.00 ? ? ? ? ? 66 LYS A CB 1 ATOM 1024 C CG . LYS A 1 66 ? -5.740 -3.129 10.784 1.00 0.00 ? ? ? ? ? 66 LYS A CG 1 ATOM 1025 C CD . LYS A 1 66 ? -7.175 -2.847 11.233 1.00 0.00 ? ? ? ? ? 66 LYS A CD 1 ATOM 1026 C CE . LYS A 1 66 ? -8.179 -3.281 10.164 1.00 0.00 ? ? ? ? ? 66 LYS A CE 1 ATOM 1027 N NZ . LYS A 1 66 ? -9.512 -3.506 10.765 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 1 ATOM 1028 H H . LYS A 1 66 ? -4.036 -0.396 7.882 1.00 0.00 ? ? ? ? ? 66 LYS A H 1 ATOM 1029 H HA . LYS A 1 66 ? -3.317 -2.678 9.447 1.00 0.00 ? ? ? ? ? 66 LYS A HA 1 ATOM 1030 H HB2 . LYS A 1 66 ? -4.405 -1.492 11.222 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 1 ATOM 1031 H HB3 . LYS A 1 66 ? -5.758 -1.053 10.199 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 1 ATOM 1032 H HG2 . LYS A 1 66 ? -5.748 -3.815 9.937 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 1 ATOM 1033 H HG3 . LYS A 1 66 ? -5.193 -3.622 11.588 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 1 ATOM 1034 H HD2 . LYS A 1 66 ? -7.379 -3.375 12.165 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 1 ATOM 1035 H HD3 . LYS A 1 66 ? -7.293 -1.783 11.438 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 1 ATOM 1036 H HE2 . LYS A 1 66 ? -8.247 -2.517 9.389 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 1 ATOM 1037 H HE3 . LYS A 1 66 ? -7.833 -4.195 9.681 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 1 ATOM 1038 H HZ1 . LYS A 1 66 ? -9.943 -4.299 10.335 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 1 ATOM 1039 H HZ2 . LYS A 1 66 ? -9.412 -3.672 11.746 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 1 ATOM 1040 H HZ3 . LYS A 1 66 ? -10.083 -2.697 10.622 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 1 ATOM 1041 N N . PRO A 1 67 ? -4.605 -4.039 7.823 1.00 0.00 ? ? ? ? ? 67 PRO A N 1 ATOM 1042 C CA . PRO A 1 67 ? -3.667 -4.721 8.698 1.00 0.00 ? ? ? ? ? 67 PRO A CA 1 ATOM 1043 C C . PRO A 1 67 ? -2.225 -4.333 8.367 1.00 0.00 ? ? ? ? ? 67 PRO A C 1 ATOM 1044 O O . PRO A 1 67 ? -1.894 -4.094 7.207 1.00 0.00 ? ? ? ? ? 67 PRO A O 1 ATOM 1045 C CB . PRO A 1 67 ? -3.946 -6.202 8.496 1.00 0.00 ? ? ? ? ? 67 PRO A CB 1 ATOM 1046 C CG . PRO A 1 67 ? -4.700 -6.308 7.180 1.00 0.00 ? ? ? ? ? 67 PRO A CG 1 ATOM 1047 C CD . PRO A 1 67 ? -5.167 -4.913 6.797 1.00 0.00 ? ? ? ? ? 67 PRO A CD 1 ATOM 1048 H HA . PRO A 1 67 ? -3.814 -4.443 9.648 1.00 0.00 ? ? ? ? ? 67 PRO A HA 1 ATOM 1049 H HB2 . PRO A 1 67 ? -3.018 -6.772 8.461 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 1 ATOM 1050 H HB3 . PRO A 1 67 ? -4.536 -6.604 9.318 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 1 ATOM 1051 H HG2 . PRO A 1 67 ? -4.057 -6.722 6.404 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 1 ATOM 1052 H HG3 . PRO A 1 67 ? -5.551 -6.980 7.282 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 1 ATOM 1053 H HD2 . PRO A 1 67 ? -4.813 -4.636 5.804 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 1 ATOM 1054 H HD3 . PRO A 1 67 ? -6.255 -4.851 6.777 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 1 ATOM 1055 N N . SER A 1 68 ? -1.406 -4.282 9.407 1.00 0.00 ? ? ? ? ? 68 SER A N 1 ATOM 1056 C CA . SER A 1 68 ? -0.007 -3.927 9.240 1.00 0.00 ? ? ? ? ? 68 SER A CA 1 ATOM 1057 C C . SER A 1 68 ? 0.879 -5.141 9.529 1.00 0.00 ? ? ? ? ? 68 SER A C 1 ATOM 1058 O O . SER A 1 68 ? 2.088 -5.099 9.306 1.00 0.00 ? ? ? ? ? 68 SER A O 1 ATOM 1059 C CB . SER A 1 68 ? 0.378 -2.761 10.153 1.00 0.00 ? ? ? ? ? 68 SER A CB 1 ATOM 1060 O OG . SER A 1 68 ? 0.761 -3.204 11.452 1.00 0.00 ? ? ? ? ? 68 SER A OG 1 ATOM 1061 H H . SER A 1 68 ? -1.683 -4.479 10.347 1.00 0.00 ? ? ? ? ? 68 SER A H 1 ATOM 1062 H HA . SER A 1 68 ? 0.092 -3.621 8.199 1.00 0.00 ? ? ? ? ? 68 SER A HA 1 ATOM 1063 H HB2 . SER A 1 68 ? 1.200 -2.204 9.703 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 1 ATOM 1064 H HB3 . SER A 1 68 ? -0.464 -2.074 10.238 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 1 ATOM 1065 H HG . SER A 1 68 ? 1.689 -3.574 11.428 1.00 0.00 ? ? ? ? ? 68 SER A HG 1 ATOM 1066 N N . ASN A 1 69 ? 0.243 -6.195 10.019 1.00 0.00 ? ? ? ? ? 69 ASN A N 1 ATOM 1067 C CA . ASN A 1 69 ? 0.958 -7.418 10.340 1.00 0.00 ? ? ? ? ? 69 ASN A CA 1 ATOM 1068 C C . ASN A 1 69 ? 0.044 -8.619 10.087 1.00 0.00 ? ? ? ? ? 69 ASN A C 1 ATOM 1069 O O . ASN A 1 69 ? -0.790 -8.956 10.926 1.00 0.00 ? ? ? ? ? 69 ASN A O 1 ATOM 1070 C CB . ASN A 1 69 ? 1.375 -7.443 11.812 1.00 0.00 ? ? ? ? ? 69 ASN A CB 1 ATOM 1071 C CG . ASN A 1 69 ? 2.284 -6.258 12.144 1.00 0.00 ? ? ? ? ? 69 ASN A CG 1 ATOM 1072 O OD1 . ASN A 1 69 ? 3.196 -5.917 11.409 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 1 ATOM 1073 N ND2 . ASN A 1 69 ? 1.986 -5.652 13.290 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 1 ATOM 1074 H H . ASN A 1 69 ? -0.741 -6.221 10.197 1.00 0.00 ? ? ? ? ? 69 ASN A H 1 ATOM 1075 H HA . ASN A 1 69 ? 1.834 -7.417 9.691 1.00 0.00 ? ? ? ? ? 69 ASN A HA 1 ATOM 1076 H HB2 . ASN A 1 69 ? 0.488 -7.414 12.445 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 1 ATOM 1077 H HB3 . ASN A 1 69 ? 1.893 -8.376 12.031 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 1 ATOM 1078 H HD21 . ASN A 1 69 ? 1.224 -5.982 13.847 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 1 ATOM 1079 H HD22 . ASN A 1 69 ? 2.524 -4.865 13.594 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 1 ATOM 1080 N N . SER A 1 70 ? 0.233 -9.232 8.928 1.00 0.00 ? ? ? ? ? 70 SER A N 1 ATOM 1081 C CA . SER A 1 70 ? -0.564 -10.388 8.554 1.00 0.00 ? ? ? ? ? 70 SER A CA 1 ATOM 1082 C C . SER A 1 70 ? 0.011 -11.034 7.293 1.00 0.00 ? ? ? ? ? 70 SER A C 1 ATOM 1083 O O . SER A 1 70 ? 1.097 -10.670 6.843 1.00 0.00 ? ? ? ? ? 70 SER A O 1 ATOM 1084 C CB . SER A 1 70 ? -2.027 -10.000 8.332 1.00 0.00 ? ? ? ? ? 70 SER A CB 1 ATOM 1085 O OG . SER A 1 70 ? -2.884 -10.559 9.324 1.00 0.00 ? ? ? ? ? 70 SER A OG 1 ATOM 1086 H H . SER A 1 70 ? 0.914 -8.951 8.251 1.00 0.00 ? ? ? ? ? 70 SER A H 1 ATOM 1087 H HA . SER A 1 70 ? -0.495 -11.072 9.400 1.00 0.00 ? ? ? ? ? 70 SER A HA 1 ATOM 1088 H HB2 . SER A 1 70 ? -2.120 -8.914 8.343 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 1 ATOM 1089 H HB3 . SER A 1 70 ? -2.346 -10.337 7.346 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 1 ATOM 1090 H HG . SER A 1 70 ? -2.567 -11.473 9.575 1.00 0.00 ? ? ? ? ? 70 SER A HG 1 ATOM 1091 N N . SER A 1 71 ? -0.742 -11.983 6.756 1.00 0.00 ? ? ? ? ? 71 SER A N 1 ATOM 1092 C CA . SER A 1 71 ? -0.321 -12.684 5.555 1.00 0.00 ? ? ? ? ? 71 SER A CA 1 ATOM 1093 C C . SER A 1 71 ? -1.457 -12.695 4.530 1.00 0.00 ? ? ? ? ? 71 SER A C 1 ATOM 1094 O O . SER A 1 71 ? -2.583 -12.310 4.842 1.00 0.00 ? ? ? ? ? 71 SER A O 1 ATOM 1095 C CB . SER A 1 71 ? 0.118 -14.114 5.877 1.00 0.00 ? ? ? ? ? 71 SER A CB 1 ATOM 1096 O OG . SER A 1 71 ? 0.172 -14.931 4.710 1.00 0.00 ? ? ? ? ? 71 SER A OG 1 ATOM 1097 H H . SER A 1 71 ? -1.624 -12.274 7.128 1.00 0.00 ? ? ? ? ? 71 SER A H 1 ATOM 1098 H HA . SER A 1 71 ? 0.531 -12.120 5.176 1.00 0.00 ? ? ? ? ? 71 SER A HA 1 ATOM 1099 H HB2 . SER A 1 71 ? 1.099 -14.094 6.352 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 1 ATOM 1100 H HB3 . SER A 1 71 ? -0.575 -14.553 6.595 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 1 ATOM 1101 H HG . SER A 1 71 ? 0.941 -14.654 4.135 1.00 0.00 ? ? ? ? ? 71 SER A HG 1 ATOM 1102 N N . CYS A 1 72 ? -1.122 -13.140 3.328 1.00 0.00 ? ? ? ? ? 72 CYS A N 1 ATOM 1103 C CA . CYS A 1 72 ? -2.100 -13.206 2.255 1.00 0.00 ? ? ? ? ? 72 CYS A CA 1 ATOM 1104 C C . CYS A 1 72 ? -1.958 -14.561 1.559 1.00 0.00 ? ? ? ? ? 72 CYS A C 1 ATOM 1105 O O . CYS A 1 72 ? -0.927 -14.845 0.951 1.00 0.00 ? ? ? ? ? 72 CYS A O 1 ATOM 1106 C CB . CYS A 1 72 ? -1.944 -12.041 1.275 1.00 0.00 ? ? ? ? ? 72 CYS A CB 1 ATOM 1107 S SG . CYS A 1 72 ? -3.211 -12.156 -0.040 1.00 0.00 ? ? ? ? ? 72 CYS A SG 1 ATOM 1108 H H . CYS A 1 72 ? -0.204 -13.451 3.082 1.00 0.00 ? ? ? ? ? 72 CYS A H 1 ATOM 1109 H HA . CYS A 1 72 ? -3.081 -13.111 2.720 1.00 0.00 ? ? ? ? ? 72 CYS A HA 1 ATOM 1110 H HB2 . CYS A 1 72 ? -2.042 -11.094 1.805 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 1 ATOM 1111 H HB3 . CYS A 1 72 ? -0.947 -12.058 0.834 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 1 ATOM 1112 H HG . CYS A 1 72 ? -3.453 -13.455 0.113 1.00 0.00 ? ? ? ? ? 72 CYS A HG 1 ATOM 1113 N N . ASP A 1 73 ? -3.008 -15.361 1.671 1.00 0.00 ? ? ? ? ? 73 ASP A N 1 ATOM 1114 C CA . ASP A 1 73 ? -3.013 -16.679 1.059 1.00 0.00 ? ? ? ? ? 73 ASP A CA 1 ATOM 1115 C C . ASP A 1 73 ? -2.678 -16.548 -0.428 1.00 0.00 ? ? ? ? ? 73 ASP A C 1 ATOM 1116 O O . ASP A 1 73 ? -2.806 -15.469 -1.004 1.00 0.00 ? ? ? ? ? 73 ASP A O 1 ATOM 1117 C CB . ASP A 1 73 ? -4.390 -17.335 1.177 1.00 0.00 ? ? ? ? ? 73 ASP A CB 1 ATOM 1118 C CG . ASP A 1 73 ? -4.743 -17.851 2.574 1.00 0.00 ? ? ? ? ? 73 ASP A CG 1 ATOM 1119 O OD1 . ASP A 1 73 ? -4.296 -17.205 3.547 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 1 ATOM 1120 O OD2 . ASP A 1 73 ? -5.452 -18.878 2.637 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 1 ATOM 1121 H H . ASP A 1 73 ? -3.842 -15.122 2.167 1.00 0.00 ? ? ? ? ? 73 ASP A H 1 ATOM 1122 H HA . ASP A 1 73 ? -2.265 -17.252 1.607 1.00 0.00 ? ? ? ? ? 73 ASP A HA 1 ATOM 1123 H HB2 . ASP A 1 73 ? -5.147 -16.614 0.870 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 1 ATOM 1124 H HB3 . ASP A 1 73 ? -4.440 -18.168 0.476 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 1 ATOM 1125 N N . PRO A 1 74 ? -2.243 -17.692 -1.022 1.00 0.00 ? ? ? ? ? 74 PRO A N 1 ATOM 1126 C CA . PRO A 1 74 ? -1.889 -17.715 -2.431 1.00 0.00 ? ? ? ? ? 74 PRO A CA 1 ATOM 1127 C C . PRO A 1 74 ? -3.139 -17.691 -3.312 1.00 0.00 ? ? ? ? ? 74 PRO A C 1 ATOM 1128 O O . PRO A 1 74 ? -4.022 -18.536 -3.166 1.00 0.00 ? ? ? ? ? 74 PRO A O 1 ATOM 1129 C CB . PRO A 1 74 ? -1.061 -18.978 -2.607 1.00 0.00 ? ? ? ? ? 74 PRO A CB 1 ATOM 1130 C CG . PRO A 1 74 ? -1.372 -19.851 -1.403 1.00 0.00 ? ? ? ? ? 74 PRO A CG 1 ATOM 1131 C CD . PRO A 1 74 ? -2.079 -18.988 -0.371 1.00 0.00 ? ? ? ? ? 74 PRO A CD 1 ATOM 1132 H HA . PRO A 1 74 ? -1.369 -16.895 -2.672 1.00 0.00 ? ? ? ? ? 74 PRO A HA 1 ATOM 1133 H HB2 . PRO A 1 74 ? -1.319 -19.487 -3.536 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 1 ATOM 1134 H HB3 . PRO A 1 74 ? 0.002 -18.744 -2.657 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 1 ATOM 1135 H HG2 . PRO A 1 74 ? -2.002 -20.692 -1.693 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 1 ATOM 1136 H HG3 . PRO A 1 74 ? -0.454 -20.269 -0.987 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 1 ATOM 1137 H HD2 . PRO A 1 74 ? -3.042 -19.415 -0.090 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 1 ATOM 1138 H HD3 . PRO A 1 74 ? -1.490 -18.900 0.542 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 1 ATOM 1139 N N . GLY A 1 75 ? -3.176 -16.715 -4.206 1.00 0.00 ? ? ? ? ? 75 GLY A N 1 ATOM 1140 C CA . GLY A 1 75 ? -4.304 -16.570 -5.111 1.00 0.00 ? ? ? ? ? 75 GLY A CA 1 ATOM 1141 C C . GLY A 1 75 ? -5.424 -15.752 -4.464 1.00 0.00 ? ? ? ? ? 75 GLY A C 1 ATOM 1142 O O . GLY A 1 75 ? -6.598 -15.943 -4.778 1.00 0.00 ? ? ? ? ? 75 GLY A O 1 ATOM 1143 H H . GLY A 1 75 ? -2.454 -16.032 -4.318 1.00 0.00 ? ? ? ? ? 75 GLY A H 1 ATOM 1144 H HA2 . GLY A 1 75 ? -3.978 -16.084 -6.030 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 1 ATOM 1145 H HA3 . GLY A 1 75 ? -4.682 -17.555 -5.387 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 1 ATOM 1146 N N . ALA A 1 76 ? -5.021 -14.858 -3.573 1.00 0.00 ? ? ? ? ? 76 ALA A N 1 ATOM 1147 C CA . ALA A 1 76 ? -5.976 -14.010 -2.880 1.00 0.00 ? ? ? ? ? 76 ALA A CA 1 ATOM 1148 C C . ALA A 1 76 ? -5.381 -12.610 -2.714 1.00 0.00 ? ? ? ? ? 76 ALA A C 1 ATOM 1149 O O . ALA A 1 76 ? -4.162 -12.450 -2.680 1.00 0.00 ? ? ? ? ? 76 ALA A O 1 ATOM 1150 C CB . ALA A 1 76 ? -6.347 -14.649 -1.540 1.00 0.00 ? ? ? ? ? 76 ALA A CB 1 ATOM 1151 H H . ALA A 1 76 ? -4.064 -14.709 -3.323 1.00 0.00 ? ? ? ? ? 76 ALA A H 1 ATOM 1152 H HA . ALA A 1 76 ? -6.871 -13.944 -3.498 1.00 0.00 ? ? ? ? ? 76 ALA A HA 1 ATOM 1153 H HB1 . ALA A 1 76 ? -5.514 -14.545 -0.845 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 1 ATOM 1154 H HB2 . ALA A 1 76 ? -7.226 -14.149 -1.131 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 1 ATOM 1155 H HB3 . ALA A 1 76 ? -6.567 -15.706 -1.690 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 1 ATOM 1156 N N . SER A 1 77 ? -6.269 -11.632 -2.613 1.00 0.00 ? ? ? ? ? 77 SER A N 1 ATOM 1157 C CA . SER A 1 77 ? -5.847 -10.252 -2.451 1.00 0.00 ? ? ? ? ? 77 SER A CA 1 ATOM 1158 C C . SER A 1 77 ? -6.280 -9.730 -1.080 1.00 0.00 ? ? ? ? ? 77 SER A C 1 ATOM 1159 O O . SER A 1 77 ? -7.390 -10.008 -0.628 1.00 0.00 ? ? ? ? ? 77 SER A O 1 ATOM 1160 C CB . SER A 1 77 ? -6.420 -9.367 -3.561 1.00 0.00 ? ? ? ? ? 77 SER A CB 1 ATOM 1161 O OG . SER A 1 77 ? -7.754 -9.733 -3.901 1.00 0.00 ? ? ? ? ? 77 SER A OG 1 ATOM 1162 H H . SER A 1 77 ? -7.259 -11.771 -2.641 1.00 0.00 ? ? ? ? ? 77 SER A H 1 ATOM 1163 H HA . SER A 1 77 ? -4.760 -10.271 -2.527 1.00 0.00 ? ? ? ? ? 77 SER A HA 1 ATOM 1164 H HB2 . SER A 1 77 ? -6.400 -8.325 -3.240 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 1 ATOM 1165 H HB3 . SER A 1 77 ? -5.787 -9.440 -4.445 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 1 ATOM 1166 H HG . SER A 1 77 ? -8.027 -9.280 -4.749 1.00 0.00 ? ? ? ? ? 77 SER A HG 1 ATOM 1167 N N . ILE A 1 78 ? -5.382 -8.982 -0.456 1.00 0.00 ? ? ? ? ? 78 ILE A N 1 ATOM 1168 C CA . ILE A 1 78 ? -5.657 -8.419 0.855 1.00 0.00 ? ? ? ? ? 78 ILE A CA 1 ATOM 1169 C C . ILE A 1 78 ? -5.950 -6.924 0.712 1.00 0.00 ? ? ? ? ? 78 ILE A C 1 ATOM 1170 O O . ILE A 1 78 ? -5.771 -6.353 -0.363 1.00 0.00 ? ? ? ? ? 78 ILE A O 1 ATOM 1171 C CB . ILE A 1 78 ? -4.514 -8.732 1.823 1.00 0.00 ? ? ? ? ? 78 ILE A CB 1 ATOM 1172 C CG1 . ILE A 1 78 ? -5.017 -8.779 3.268 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 1 ATOM 1173 C CG2 . ILE A 1 78 ? -3.362 -7.740 1.649 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 1 ATOM 1174 C CD1 . ILE A 1 78 ? -4.435 -9.983 4.012 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 1 ATOM 1175 H H . ILE A 1 78 ? -4.481 -8.761 -0.830 1.00 0.00 ? ? ? ? ? 78 ILE A H 1 ATOM 1176 H HA . ILE A 1 78 ? -6.550 -8.911 1.241 1.00 0.00 ? ? ? ? ? 78 ILE A HA 1 ATOM 1177 H HB . ILE A 1 78 ? -4.126 -9.722 1.585 1.00 0.00 ? ? ? ? ? 78 ILE A HB 1 ATOM 1178 H HG12 . ILE A 1 78 ? -4.739 -7.859 3.783 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 1 ATOM 1179 H HG13 . ILE A 1 78 ? -6.105 -8.832 3.276 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 1 ATOM 1180 H HG21 . ILE A 1 78 ? -3.461 -7.232 0.690 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 1 ATOM 1181 H HG22 . ILE A 1 78 ? -3.389 -7.006 2.455 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 1 ATOM 1182 H HG23 . ILE A 1 78 ? -2.413 -8.277 1.679 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 1 ATOM 1183 H HD11 . ILE A 1 78 ? -5.232 -10.692 4.234 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 1 ATOM 1184 H HD12 . ILE A 1 78 ? -3.682 -10.466 3.389 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 1 ATOM 1185 H HD13 . ILE A 1 78 ? -3.976 -9.648 4.942 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 1 ATOM 1186 N N . ASP A 1 79 ? -6.396 -6.333 1.811 1.00 0.00 ? ? ? ? ? 79 ASP A N 1 ATOM 1187 C CA . ASP A 1 79 ? -6.716 -4.916 1.821 1.00 0.00 ? ? ? ? ? 79 ASP A CA 1 ATOM 1188 C C . ASP A 1 79 ? -6.053 -4.257 3.032 1.00 0.00 ? ? ? ? ? 79 ASP A C 1 ATOM 1189 O O . ASP A 1 79 ? -6.270 -4.677 4.168 1.00 0.00 ? ? ? ? ? 79 ASP A O 1 ATOM 1190 C CB . ASP A 1 79 ? -8.226 -4.693 1.928 1.00 0.00 ? ? ? ? ? 79 ASP A CB 1 ATOM 1191 C CG . ASP A 1 79 ? -8.948 -4.505 0.593 1.00 0.00 ? ? ? ? ? 79 ASP A CG 1 ATOM 1192 O OD1 . ASP A 1 79 ? -10.168 -4.776 0.564 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 1 ATOM 1193 O OD2 . ASP A 1 79 ? -8.264 -4.094 -0.370 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 1 ATOM 1194 H H . ASP A 1 79 ? -6.539 -6.805 2.680 1.00 0.00 ? ? ? ? ? 79 ASP A H 1 ATOM 1195 H HA . ASP A 1 79 ? -6.335 -4.530 0.875 1.00 0.00 ? ? ? ? ? 79 ASP A HA 1 ATOM 1196 H HB2 . ASP A 1 79 ? -8.667 -5.543 2.447 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 1 ATOM 1197 H HB3 . ASP A 1 79 ? -8.405 -3.814 2.548 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 1 ATOM 1198 N N . ILE A 1 80 ? -5.259 -3.235 2.748 1.00 0.00 ? ? ? ? ? 80 ILE A N 1 ATOM 1199 C CA . ILE A 1 80 ? -4.563 -2.513 3.801 1.00 0.00 ? ? ? ? ? 80 ILE A CA 1 ATOM 1200 C C . ILE A 1 80 ? -5.018 -1.053 3.799 1.00 0.00 ? ? ? ? ? 80 ILE A C 1 ATOM 1201 O O . ILE A 1 80 ? -4.717 -0.307 2.868 1.00 0.00 ? ? ? ? ? 80 ILE A O 1 ATOM 1202 C CB . ILE A 1 80 ? -3.050 -2.686 3.658 1.00 0.00 ? ? ? ? ? 80 ILE A CB 1 ATOM 1203 C CG1 . ILE A 1 80 ? -2.703 -4.090 3.157 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 1 ATOM 1204 C CG2 . ILE A 1 80 ? -2.334 -2.352 4.968 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 1 ATOM 1205 C CD1 . ILE A 1 80 ? -3.122 -5.154 4.173 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 1 ATOM 1206 H H . ILE A 1 80 ? -5.088 -2.899 1.822 1.00 0.00 ? ? ? ? ? 80 ILE A H 1 ATOM 1207 H HA . ILE A 1 80 ? -4.851 -2.964 4.751 1.00 0.00 ? ? ? ? ? 80 ILE A HA 1 ATOM 1208 H HB . ILE A 1 80 ? -2.694 -1.979 2.908 1.00 0.00 ? ? ? ? ? 80 ILE A HB 1 ATOM 1209 H HG12 . ILE A 1 80 ? -3.202 -4.273 2.205 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 1 ATOM 1210 H HG13 . ILE A 1 80 ? -1.630 -4.159 2.973 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 1 ATOM 1211 H HG21 . ILE A 1 80 ? -2.908 -2.746 5.807 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 1 ATOM 1212 H HG22 . ILE A 1 80 ? -1.341 -2.802 4.965 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 1 ATOM 1213 H HG23 . ILE A 1 80 ? -2.242 -1.271 5.067 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 1 ATOM 1214 H HD11 . ILE A 1 80 ? -2.923 -4.792 5.182 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 1 ATOM 1215 H HD12 . ILE A 1 80 ? -4.187 -5.360 4.065 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 1 ATOM 1216 H HD13 . ILE A 1 80 ? -2.555 -6.068 3.996 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 1 ATOM 1217 N N . ILE A 1 81 ? -5.736 -0.688 4.851 1.00 0.00 ? ? ? ? ? 81 ILE A N 1 ATOM 1218 C CA . ILE A 1 81 ? -6.235 0.670 4.982 1.00 0.00 ? ? ? ? ? 81 ILE A CA 1 ATOM 1219 C C . ILE A 1 81 ? -5.130 1.563 5.549 1.00 0.00 ? ? ? ? ? 81 ILE A C 1 ATOM 1220 O O . ILE A 1 81 ? -4.326 1.118 6.367 1.00 0.00 ? ? ? ? ? 81 ILE A O 1 ATOM 1221 C CB . ILE A 1 81 ? -7.525 0.689 5.806 1.00 0.00 ? ? ? ? ? 81 ILE A CB 1 ATOM 1222 C CG1 . ILE A 1 81 ? -8.723 0.254 4.959 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 1 ATOM 1223 C CG2 . ILE A 1 81 ? -7.745 2.061 6.448 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 1 ATOM 1224 C CD1 . ILE A 1 81 ? -8.706 -1.258 4.723 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 1 ATOM 1225 H H . ILE A 1 81 ? -5.976 -1.302 5.603 1.00 0.00 ? ? ? ? ? 81 ILE A H 1 ATOM 1226 H HA . ILE A 1 81 ? -6.486 1.024 3.982 1.00 0.00 ? ? ? ? ? 81 ILE A HA 1 ATOM 1227 H HB . ILE A 1 81 ? -7.423 -0.033 6.616 1.00 0.00 ? ? ? ? ? 81 ILE A HB 1 ATOM 1228 H HG12 . ILE A 1 81 ? -9.648 0.537 5.460 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 1 ATOM 1229 H HG13 . ILE A 1 81 ? -8.705 0.775 4.002 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 1 ATOM 1230 H HG21 . ILE A 1 81 ? -8.811 2.220 6.606 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 1 ATOM 1231 H HG22 . ILE A 1 81 ? -7.225 2.101 7.405 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 1 ATOM 1232 H HG23 . ILE A 1 81 ? -7.355 2.837 5.789 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 1 ATOM 1233 H HD11 . ILE A 1 81 ? -7.813 -1.687 5.177 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 1 ATOM 1234 H HD12 . ILE A 1 81 ? -9.593 -1.706 5.172 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 1 ATOM 1235 H HD13 . ILE A 1 81 ? -8.702 -1.458 3.651 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 1 ATOM 1236 N N . VAL A 1 82 ? -5.125 2.806 5.092 1.00 0.00 ? ? ? ? ? 82 VAL A N 1 ATOM 1237 C CA . VAL A 1 82 ? -4.131 3.765 5.543 1.00 0.00 ? ? ? ? ? 82 VAL A CA 1 ATOM 1238 C C . VAL A 1 82 ? -4.800 5.125 5.754 1.00 0.00 ? ? ? ? ? 82 VAL A C 1 ATOM 1239 O O . VAL A 1 82 ? -4.996 5.879 4.802 1.00 0.00 ? ? ? ? ? 82 VAL A O 1 ATOM 1240 C CB . VAL A 1 82 ? -2.967 3.819 4.552 1.00 0.00 ? ? ? ? ? 82 VAL A CB 1 ATOM 1241 C CG1 . VAL A 1 82 ? -1.917 4.839 4.995 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 1 ATOM 1242 C CG2 . VAL A 1 82 ? -2.343 2.435 4.364 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 1 ATOM 1243 H H . VAL A 1 82 ? -5.782 3.160 4.426 1.00 0.00 ? ? ? ? ? 82 VAL A H 1 ATOM 1244 H HA . VAL A 1 82 ? -3.744 3.413 6.499 1.00 0.00 ? ? ? ? ? 82 VAL A HA 1 ATOM 1245 H HB . VAL A 1 82 ? -3.362 4.142 3.589 1.00 0.00 ? ? ? ? ? 82 VAL A HB 1 ATOM 1246 H HG11 . VAL A 1 82 ? -1.240 5.047 4.166 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 1 ATOM 1247 H HG12 . VAL A 1 82 ? -2.411 5.762 5.299 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 1 ATOM 1248 H HG13 . VAL A 1 82 ? -1.350 4.437 5.834 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 1 ATOM 1249 H HG21 . VAL A 1 82 ? -1.314 2.544 4.022 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 1 ATOM 1250 H HG22 . VAL A 1 82 ? -2.356 1.899 5.313 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 1 ATOM 1251 H HG23 . VAL A 1 82 ? -2.914 1.876 3.623 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 1 ATOM 1252 N N . SER A 1 83 ? -5.133 5.397 7.007 1.00 0.00 ? ? ? ? ? 83 SER A N 1 ATOM 1253 C CA . SER A 1 83 ? -5.776 6.653 7.355 1.00 0.00 ? ? ? ? ? 83 SER A CA 1 ATOM 1254 C C . SER A 1 83 ? -4.892 7.444 8.322 1.00 0.00 ? ? ? ? ? 83 SER A C 1 ATOM 1255 O O . SER A 1 83 ? -4.422 6.904 9.322 1.00 0.00 ? ? ? ? ? 83 SER A O 1 ATOM 1256 C CB . SER A 1 83 ? -7.155 6.413 7.973 1.00 0.00 ? ? ? ? ? 83 SER A CB 1 ATOM 1257 O OG . SER A 1 83 ? -7.509 7.434 8.902 1.00 0.00 ? ? ? ? ? 83 SER A OG 1 ATOM 1258 H H . SER A 1 83 ? -4.970 4.779 7.776 1.00 0.00 ? ? ? ? ? 83 SER A H 1 ATOM 1259 H HA . SER A 1 83 ? -5.889 7.190 6.413 1.00 0.00 ? ? ? ? ? 83 SER A HA 1 ATOM 1260 H HB2 . SER A 1 83 ? -7.904 6.368 7.181 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 1 ATOM 1261 H HB3 . SER A 1 83 ? -7.164 5.446 8.475 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 1 ATOM 1262 H HG . SER A 1 83 ? -7.998 8.169 8.433 1.00 0.00 ? ? ? ? ? 83 SER A HG 1 ATOM 1263 N N . PRO A 1 84 ? -4.686 8.744 7.980 1.00 0.00 ? ? ? ? ? 84 PRO A N 1 ATOM 1264 C CA . PRO A 1 84 ? -3.867 9.614 8.806 1.00 0.00 ? ? ? ? ? 84 PRO A CA 1 ATOM 1265 C C . PRO A 1 84 ? -4.615 10.030 10.075 1.00 0.00 ? ? ? ? ? 84 PRO A C 1 ATOM 1266 O O . PRO A 1 84 ? -5.813 9.785 10.201 1.00 0.00 ? ? ? ? ? 84 PRO A O 1 ATOM 1267 C CB . PRO A 1 84 ? -3.517 10.791 7.910 1.00 0.00 ? ? ? ? ? 84 PRO A CB 1 ATOM 1268 C CG . PRO A 1 84 ? -4.528 10.767 6.776 1.00 0.00 ? ? ? ? ? 84 PRO A CG 1 ATOM 1269 C CD . PRO A 1 84 ? -5.226 9.417 6.803 1.00 0.00 ? ? ? ? ? 84 PRO A CD 1 ATOM 1270 H HA . PRO A 1 84 ? -3.050 9.129 9.117 1.00 0.00 ? ? ? ? ? 84 PRO A HA 1 ATOM 1271 H HB2 . PRO A 1 84 ? -3.570 11.730 8.461 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 1 ATOM 1272 H HB3 . PRO A 1 84 ? -2.499 10.703 7.529 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 1 ATOM 1273 H HG2 . PRO A 1 84 ? -5.251 11.574 6.892 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 1 ATOM 1274 H HG3 . PRO A 1 84 ? -4.031 10.921 5.818 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 1 ATOM 1275 H HD2 . PRO A 1 84 ? -6.308 9.533 6.874 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 1 ATOM 1276 H HD3 . PRO A 1 84 ? -5.025 8.849 5.894 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 1 ATOM 1277 N N . HIS A 1 85 ? -3.876 10.651 10.982 1.00 0.00 ? ? ? ? ? 85 HIS A N 1 ATOM 1278 C CA . HIS A 1 85 ? -4.454 11.103 12.236 1.00 0.00 ? ? ? ? ? 85 HIS A CA 1 ATOM 1279 C C . HIS A 1 85 ? -5.628 12.041 11.951 1.00 0.00 ? ? ? ? ? 85 HIS A C 1 ATOM 1280 O O . HIS A 1 85 ? -5.685 12.668 10.894 1.00 0.00 ? ? ? ? ? 85 HIS A O 1 ATOM 1281 C CB . HIS A 1 85 ? -3.387 11.742 13.127 1.00 0.00 ? ? ? ? ? 85 HIS A CB 1 ATOM 1282 C CG . HIS A 1 85 ? -3.271 11.113 14.495 1.00 0.00 ? ? ? ? ? 85 HIS A CG 1 ATOM 1283 N ND1 . HIS A 1 85 ? -4.332 11.046 15.381 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 1 ATOM 1284 C CD2 . HIS A 1 85 ? -2.211 10.523 15.117 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 1 ATOM 1285 C CE1 . HIS A 1 85 ? -3.917 10.441 16.485 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 1 ATOM 1286 N NE2 . HIS A 1 85 ? -2.602 10.119 16.320 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 1 ATOM 1287 H H . HIS A 1 85 ? -2.901 10.846 10.871 1.00 0.00 ? ? ? ? ? 85 HIS A H 1 ATOM 1288 H HA . HIS A 1 85 ? -4.825 10.215 12.747 1.00 0.00 ? ? ? ? ? 85 HIS A HA 1 ATOM 1289 H HB2 . HIS A 1 85 ? -2.422 11.676 12.625 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 1 ATOM 1290 H HB3 . HIS A 1 85 ? -3.614 12.802 13.244 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 1 ATOM 1291 H HD1 . HIS A 1 85 ? -5.255 11.394 15.217 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 1 ATOM 1292 H HD2 . HIS A 1 85 ? -1.212 10.404 14.698 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 1 ATOM 1293 H HE1 . HIS A 1 85 ? -4.520 10.238 17.369 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 1 ATOM 1294 N N . GLY A 1 86 ? -6.538 12.108 12.913 1.00 0.00 ? ? ? ? ? 86 GLY A N 1 ATOM 1295 C CA . GLY A 1 86 ? -7.707 12.959 12.778 1.00 0.00 ? ? ? ? ? 86 GLY A CA 1 ATOM 1296 C C . GLY A 1 86 ? -7.411 14.379 13.265 1.00 0.00 ? ? ? ? ? 86 GLY A C 1 ATOM 1297 O O . GLY A 1 86 ? -8.213 14.973 13.985 1.00 0.00 ? ? ? ? ? 86 GLY A O 1 ATOM 1298 H H . GLY A 1 86 ? -6.484 11.595 13.769 1.00 0.00 ? ? ? ? ? 86 GLY A H 1 ATOM 1299 H HA2 . GLY A 1 86 ? -8.024 12.987 11.736 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 1 ATOM 1300 H HA3 . GLY A 1 86 ? -8.534 12.540 13.352 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 1 ATOM 1301 N N . GLY A 1 87 ? -6.257 14.883 12.852 1.00 0.00 ? ? ? ? ? 87 GLY A N 1 ATOM 1302 C CA . GLY A 1 87 ? -5.845 16.222 13.236 1.00 0.00 ? ? ? ? ? 87 GLY A CA 1 ATOM 1303 C C . GLY A 1 87 ? -4.876 16.813 12.211 1.00 0.00 ? ? ? ? ? 87 GLY A C 1 ATOM 1304 O O . GLY A 1 87 ? -5.097 17.911 11.702 1.00 0.00 ? ? ? ? ? 87 GLY A O 1 ATOM 1305 H H . GLY A 1 87 ? -5.611 14.394 12.266 1.00 0.00 ? ? ? ? ? 87 GLY A H 1 ATOM 1306 H HA2 . GLY A 1 87 ? -6.721 16.865 13.326 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 1 ATOM 1307 H HA3 . GLY A 1 87 ? -5.370 16.193 14.216 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 1 ATOM 1308 N N . LEU A 1 88 ? -3.821 16.059 11.938 1.00 0.00 ? ? ? ? ? 88 LEU A N 1 ATOM 1309 C CA . LEU A 1 88 ? -2.817 16.494 10.982 1.00 0.00 ? ? ? ? ? 88 LEU A CA 1 ATOM 1310 C C . LEU A 1 88 ? -3.325 16.236 9.562 1.00 0.00 ? ? ? ? ? 88 LEU A C 1 ATOM 1311 O O . LEU A 1 88 ? -4.513 15.994 9.358 1.00 0.00 ? ? ? ? ? 88 LEU A O 1 ATOM 1312 C CB . LEU A 1 88 ? -1.470 15.834 11.283 1.00 0.00 ? ? ? ? ? 88 LEU A CB 1 ATOM 1313 C CG . LEU A 1 88 ? -1.437 14.307 11.200 1.00 0.00 ? ? ? ? ? 88 LEU A CG 1 ATOM 1314 C CD1 . LEU A 1 88 ? -1.208 13.841 9.761 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 1 ATOM 1315 C CD2 . LEU A 1 88 ? -0.399 13.727 12.163 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 1 ATOM 1316 H H . LEU A 1 88 ? -3.648 15.167 12.356 1.00 0.00 ? ? ? ? ? 88 LEU A H 1 ATOM 1317 H HA . LEU A 1 88 ? -2.686 17.568 11.112 1.00 0.00 ? ? ? ? ? 88 LEU A HA 1 ATOM 1318 H HB2 . LEU A 1 88 ? -0.730 16.232 10.588 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 1 ATOM 1319 H HB3 . LEU A 1 88 ? -1.158 16.131 12.284 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 1 ATOM 1320 H HG . LEU A 1 88 ? -2.411 13.927 11.509 1.00 0.00 ? ? ? ? ? 88 LEU A HG 1 ATOM 1321 H HD11 . LEU A 1 88 ? -0.518 14.523 9.264 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 1 ATOM 1322 H HD12 . LEU A 1 88 ? -0.784 12.837 9.767 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 1 ATOM 1323 H HD13 . LEU A 1 88 ? -2.158 13.831 9.226 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 1 ATOM 1324 H HD21 . LEU A 1 88 ? -0.864 12.956 12.777 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 1 ATOM 1325 H HD22 . LEU A 1 88 ? 0.422 13.292 11.593 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 1 ATOM 1326 H HD23 . LEU A 1 88 ? -0.016 14.521 12.804 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 1 ATOM 1327 N N . THR A 1 89 ? -2.398 16.297 8.617 1.00 0.00 ? ? ? ? ? 89 THR A N 1 ATOM 1328 C CA . THR A 1 89 ? -2.737 16.073 7.221 1.00 0.00 ? ? ? ? ? 89 THR A CA 1 ATOM 1329 C C . THR A 1 89 ? -1.637 15.267 6.528 1.00 0.00 ? ? ? ? ? 89 THR A C 1 ATOM 1330 O O . THR A 1 89 ? -0.574 15.038 7.104 1.00 0.00 ? ? ? ? ? 89 THR A O 1 ATOM 1331 C CB . THR A 1 89 ? -2.994 17.434 6.573 1.00 0.00 ? ? ? ? ? 89 THR A CB 1 ATOM 1332 O OG1 . THR A 1 89 ? -2.947 17.167 5.174 1.00 0.00 ? ? ? ? ? 89 THR A OG1 1 ATOM 1333 C CG2 . THR A 1 89 ? -1.846 18.419 6.803 1.00 0.00 ? ? ? ? ? 89 THR A CG2 1 ATOM 1334 H H . THR A 1 89 ? -1.434 16.494 8.791 1.00 0.00 ? ? ? ? ? 89 THR A H 1 ATOM 1335 H HA . THR A 1 89 ? -3.646 15.473 7.181 1.00 0.00 ? ? ? ? ? 89 THR A HA 1 ATOM 1336 H HB . THR A 1 89 ? -3.941 17.854 6.912 1.00 0.00 ? ? ? ? ? 89 THR A HB 1 ATOM 1337 H HG1 . THR A 1 89 ? -3.321 17.942 4.665 1.00 0.00 ? ? ? ? ? 89 THR A HG1 1 ATOM 1338 H HG21 . THR A 1 89 ? -1.479 18.316 7.824 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 1 ATOM 1339 H HG22 . THR A 1 89 ? -1.038 18.205 6.103 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 1 ATOM 1340 H HG23 . THR A 1 89 ? -2.203 19.437 6.646 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 1 ATOM 1341 N N . VAL A 1 90 ? -1.929 14.860 5.301 1.00 0.00 ? ? ? ? ? 90 VAL A N 1 ATOM 1342 C CA . VAL A 1 90 ? -0.977 14.086 4.523 1.00 0.00 ? ? ? ? ? 90 VAL A CA 1 ATOM 1343 C C . VAL A 1 90 ? 0.229 14.962 4.182 1.00 0.00 ? ? ? ? ? 90 VAL A C 1 ATOM 1344 O O . VAL A 1 90 ? 0.081 16.013 3.559 1.00 0.00 ? ? ? ? ? 90 VAL A O 1 ATOM 1345 C CB . VAL A 1 90 ? -1.664 13.504 3.286 1.00 0.00 ? ? ? ? ? 90 VAL A CB 1 ATOM 1346 C CG1 . VAL A 1 90 ? -0.721 12.570 2.524 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 1 ATOM 1347 C CG2 . VAL A 1 90 ? -2.960 12.786 3.664 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 1 ATOM 1348 H H . VAL A 1 90 ? -2.796 15.051 4.841 1.00 0.00 ? ? ? ? ? 90 VAL A H 1 ATOM 1349 H HA . VAL A 1 90 ? -0.643 13.255 5.145 1.00 0.00 ? ? ? ? ? 90 VAL A HA 1 ATOM 1350 H HB . VAL A 1 90 ? -1.921 14.332 2.625 1.00 0.00 ? ? ? ? ? 90 VAL A HB 1 ATOM 1351 H HG11 . VAL A 1 90 ? -1.030 12.515 1.480 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 1 ATOM 1352 H HG12 . VAL A 1 90 ? 0.297 12.955 2.582 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 1 ATOM 1353 H HG13 . VAL A 1 90 ? -0.759 11.575 2.967 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 1 ATOM 1354 H HG21 . VAL A 1 90 ? -2.782 11.711 3.705 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 1 ATOM 1355 H HG22 . VAL A 1 90 ? -3.298 13.135 4.640 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 1 ATOM 1356 H HG23 . VAL A 1 90 ? -3.725 12.999 2.918 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 1 ATOM 1357 N N . SER A 1 91 ? 1.396 14.498 4.604 1.00 0.00 ? ? ? ? ? 91 SER A N 1 ATOM 1358 C CA . SER A 1 91 ? 2.627 15.226 4.350 1.00 0.00 ? ? ? ? ? 91 SER A CA 1 ATOM 1359 C C . SER A 1 91 ? 3.212 14.811 2.999 1.00 0.00 ? ? ? ? ? 91 SER A C 1 ATOM 1360 O O . SER A 1 91 ? 2.515 14.230 2.169 1.00 0.00 ? ? ? ? ? 91 SER A O 1 ATOM 1361 C CB . SER A 1 91 ? 3.648 14.988 5.465 1.00 0.00 ? ? ? ? ? 91 SER A CB 1 ATOM 1362 O OG . SER A 1 91 ? 4.370 16.173 5.789 1.00 0.00 ? ? ? ? ? 91 SER A OG 1 ATOM 1363 H H . SER A 1 91 ? 1.508 13.642 5.110 1.00 0.00 ? ? ? ? ? 91 SER A H 1 ATOM 1364 H HA . SER A 1 91 ? 2.343 16.278 4.338 1.00 0.00 ? ? ? ? ? 91 SER A HA 1 ATOM 1365 H HB2 . SER A 1 91 ? 3.134 14.622 6.355 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 1 ATOM 1366 H HB3 . SER A 1 91 ? 4.346 14.210 5.158 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 1 ATOM 1367 H HG . SER A 1 91 ? 4.213 16.419 6.746 1.00 0.00 ? ? ? ? ? 91 SER A HG 1 ATOM 1368 N N . ALA A 1 92 ? 4.486 15.127 2.819 1.00 0.00 ? ? ? ? ? 92 ALA A N 1 ATOM 1369 C CA . ALA A 1 92 ? 5.173 14.794 1.583 1.00 0.00 ? ? ? ? ? 92 ALA A CA 1 ATOM 1370 C C . ALA A 1 92 ? 6.354 13.872 1.892 1.00 0.00 ? ? ? ? ? 92 ALA A C 1 ATOM 1371 O O . ALA A 1 92 ? 6.598 12.907 1.169 1.00 0.00 ? ? ? ? ? 92 ALA A O 1 ATOM 1372 C CB . ALA A 1 92 ? 5.607 16.081 0.877 1.00 0.00 ? ? ? ? ? 92 ALA A CB 1 ATOM 1373 H H . ALA A 1 92 ? 5.046 15.600 3.499 1.00 0.00 ? ? ? ? ? 92 ALA A H 1 ATOM 1374 H HA . ALA A 1 92 ? 4.466 14.264 0.943 1.00 0.00 ? ? ? ? ? 92 ALA A HA 1 ATOM 1375 H HB1 . ALA A 1 92 ? 6.692 16.090 0.773 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 1 ATOM 1376 H HB2 . ALA A 1 92 ? 5.146 16.127 -0.109 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 1 ATOM 1377 H HB3 . ALA A 1 92 ? 5.291 16.942 1.466 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 1 ATOM 1378 N N . GLN A 1 93 ? 7.054 14.201 2.967 1.00 0.00 ? ? ? ? ? 93 GLN A N 1 ATOM 1379 C CA . GLN A 1 93 ? 8.204 13.414 3.381 1.00 0.00 ? ? ? ? ? 93 GLN A CA 1 ATOM 1380 C C . GLN A 1 93 ? 7.753 12.043 3.890 1.00 0.00 ? ? ? ? ? 93 GLN A C 1 ATOM 1381 O O . GLN A 1 93 ? 8.567 11.132 4.034 1.00 0.00 ? ? ? ? ? 93 GLN A O 1 ATOM 1382 C CB . GLN A 1 93 ? 9.020 14.153 4.444 1.00 0.00 ? ? ? ? ? 93 GLN A CB 1 ATOM 1383 C CG . GLN A 1 93 ? 8.139 14.562 5.625 1.00 0.00 ? ? ? ? ? 93 GLN A CG 1 ATOM 1384 C CD . GLN A 1 93 ? 8.990 14.944 6.838 1.00 0.00 ? ? ? ? ? 93 GLN A CD 1 ATOM 1385 O OE1 . GLN A 1 93 ? 10.179 14.675 6.904 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 1 ATOM 1386 N NE2 . GLN A 1 93 ? 8.319 15.584 7.791 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 1 ATOM 1387 H H . GLN A 1 93 ? 6.848 14.987 3.550 1.00 0.00 ? ? ? ? ? 93 GLN A H 1 ATOM 1388 H HA . GLN A 1 93 ? 8.811 13.294 2.484 1.00 0.00 ? ? ? ? ? 93 GLN A HA 1 ATOM 1389 H HB2 . GLN A 1 93 ? 9.830 13.514 4.794 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 1 ATOM 1390 H HB3 . GLN A 1 93 ? 9.479 15.038 4.004 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 1 ATOM 1391 H HG2 . GLN A 1 93 ? 7.509 15.404 5.339 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 1 ATOM 1392 H HG3 . GLN A 1 93 ? 7.473 13.740 5.889 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 1 ATOM 1393 H HE21 . GLN A 1 93 ? 7.344 15.773 7.674 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 1 ATOM 1394 H HE22 . GLN A 1 93 ? 8.789 15.876 8.624 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 1 ATOM 1395 N N . ASP A 1 94 ? 6.458 11.941 4.150 1.00 0.00 ? ? ? ? ? 94 ASP A N 1 ATOM 1396 C CA . ASP A 1 94 ? 5.889 10.697 4.640 1.00 0.00 ? ? ? ? ? 94 ASP A CA 1 ATOM 1397 C C . ASP A 1 94 ? 6.052 9.611 3.574 1.00 0.00 ? ? ? ? ? 94 ASP A C 1 ATOM 1398 O O . ASP A 1 94 ? 5.733 9.831 2.407 1.00 0.00 ? ? ? ? ? 94 ASP A O 1 ATOM 1399 C CB . ASP A 1 94 ? 4.396 10.851 4.934 1.00 0.00 ? ? ? ? ? 94 ASP A CB 1 ATOM 1400 C CG . ASP A 1 94 ? 3.554 11.349 3.757 1.00 0.00 ? ? ? ? ? 94 ASP A CG 1 ATOM 1401 O OD1 . ASP A 1 94 ? 2.428 10.829 3.604 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 1 ATOM 1402 O OD2 . ASP A 1 94 ? 4.056 12.239 3.037 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 1 ATOM 1403 H H . ASP A 1 94 ? 5.803 12.687 4.031 1.00 0.00 ? ? ? ? ? 94 ASP A H 1 ATOM 1404 H HA . ASP A 1 94 ? 6.440 10.470 5.553 1.00 0.00 ? ? ? ? ? 94 ASP A HA 1 ATOM 1405 H HB2 . ASP A 1 94 ? 4.003 9.888 5.260 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 1 ATOM 1406 H HB3 . ASP A 1 94 ? 4.274 11.544 5.767 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 1 ATOM 1407 N N . ARG A 1 95 ? 6.548 8.464 4.014 1.00 0.00 ? ? ? ? ? 95 ARG A N 1 ATOM 1408 C CA . ARG A 1 95 ? 6.756 7.344 3.112 1.00 0.00 ? ? ? ? ? 95 ARG A CA 1 ATOM 1409 C C . ARG A 1 95 ? 6.256 6.047 3.752 1.00 0.00 ? ? ? ? ? 95 ARG A C 1 ATOM 1410 O O . ARG A 1 95 ? 6.396 5.852 4.958 1.00 0.00 ? ? ? ? ? 95 ARG A O 1 ATOM 1411 C CB . ARG A 1 95 ? 8.237 7.192 2.757 1.00 0.00 ? ? ? ? ? 95 ARG A CB 1 ATOM 1412 C CG . ARG A 1 95 ? 8.438 6.098 1.706 1.00 0.00 ? ? ? ? ? 95 ARG A CG 1 ATOM 1413 C CD . ARG A 1 95 ? 8.776 6.704 0.342 1.00 0.00 ? ? ? ? ? 95 ARG A CD 1 ATOM 1414 N NE . ARG A 1 95 ? 10.167 7.209 0.343 1.00 0.00 ? ? ? ? ? 95 ARG A NE 1 ATOM 1415 C CZ . ARG A 1 95 ? 10.638 8.115 -0.525 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 1 ATOM 1416 N NH1 . ARG A 1 95 ? 9.832 8.621 -1.469 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 1 ATOM 1417 N NH2 . ARG A 1 95 ? 11.914 8.516 -0.449 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 1 ATOM 1418 H H . ARG A 1 95 ? 6.804 8.294 4.966 1.00 0.00 ? ? ? ? ? 95 ARG A H 1 ATOM 1419 H HA . ARG A 1 95 ? 6.177 7.591 2.223 1.00 0.00 ? ? ? ? ? 95 ARG A HA 1 ATOM 1420 H HB2 . ARG A 1 95 ? 8.623 8.139 2.380 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 1 ATOM 1421 H HB3 . ARG A 1 95 ? 8.807 6.949 3.653 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 1 ATOM 1422 H HG2 . ARG A 1 95 ? 9.240 5.430 2.020 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 1 ATOM 1423 H HG3 . ARG A 1 95 ? 7.534 5.494 1.626 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 1 ATOM 1424 H HD2 . ARG A 1 95 ? 8.654 5.953 -0.438 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 1 ATOM 1425 H HD3 . ARG A 1 95 ? 8.085 7.515 0.114 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 1 ATOM 1426 H HE . ARG A 1 95 ? 10.795 6.852 1.035 1.00 0.00 ? ? ? ? ? 95 ARG A HE 1 ATOM 1427 H HH11 . ARG A 1 95 ? 8.879 8.322 -1.525 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 1 ATOM 1428 H HH12 . ARG A 1 95 ? 10.183 9.297 -2.116 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 1 ATOM 1429 H HH21 . ARG A 1 95 ? 12.516 8.138 0.256 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 1 ATOM 1430 H HH22 . ARG A 1 95 ? 12.266 9.192 -1.096 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 1 ATOM 1431 N N . PHE A 1 96 ? 5.684 5.195 2.915 1.00 0.00 ? ? ? ? ? 96 PHE A N 1 ATOM 1432 C CA . PHE A 1 96 ? 5.163 3.922 3.383 1.00 0.00 ? ? ? ? ? 96 PHE A CA 1 ATOM 1433 C C . PHE A 1 96 ? 6.002 2.757 2.854 1.00 0.00 ? ? ? ? ? 96 PHE A C 1 ATOM 1434 O O . PHE A 1 96 ? 6.605 2.857 1.787 1.00 0.00 ? ? ? ? ? 96 PHE A O 1 ATOM 1435 C CB . PHE A 1 96 ? 3.737 3.795 2.841 1.00 0.00 ? ? ? ? ? 96 PHE A CB 1 ATOM 1436 C CG . PHE A 1 96 ? 2.695 4.578 3.642 1.00 0.00 ? ? ? ? ? 96 PHE A CG 1 ATOM 1437 C CD1 . PHE A 1 96 ? 2.117 4.016 4.738 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 1 ATOM 1438 C CD2 . PHE A 1 96 ? 2.346 5.835 3.259 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 1 ATOM 1439 C CE1 . PHE A 1 96 ? 1.150 4.742 5.482 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 1 ATOM 1440 C CE2 . PHE A 1 96 ? 1.378 6.561 4.003 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 1 ATOM 1441 C CZ . PHE A 1 96 ? 0.801 5.999 5.098 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 1 ATOM 1442 H H . PHE A 1 96 ? 5.574 5.361 1.935 1.00 0.00 ? ? ? ? ? 96 PHE A H 1 ATOM 1443 H HA . PHE A 1 96 ? 5.208 3.935 4.472 1.00 0.00 ? ? ? ? ? 96 PHE A HA 1 ATOM 1444 H HB2 . PHE A 1 96 ? 3.721 4.141 1.807 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 1 ATOM 1445 H HB3 . PHE A 1 96 ? 3.456 2.742 2.829 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 1 ATOM 1446 H HD1 . PHE A 1 96 ? 2.397 3.008 5.045 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 1 ATOM 1447 H HD2 . PHE A 1 96 ? 2.809 6.285 2.381 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 1 ATOM 1448 H HE1 . PHE A 1 96 ? 0.687 4.292 6.360 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 1 ATOM 1449 H HE2 . PHE A 1 96 ? 1.099 7.569 3.695 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 1 ATOM 1450 H HZ . PHE A 1 96 ? 0.058 6.557 5.669 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 1 ATOM 1451 N N . LEU A 1 97 ? 6.014 1.680 3.626 1.00 0.00 ? ? ? ? ? 97 LEU A N 1 ATOM 1452 C CA . LEU A 1 97 ? 6.769 0.498 3.248 1.00 0.00 ? ? ? ? ? 97 LEU A CA 1 ATOM 1453 C C . LEU A 1 97 ? 5.879 -0.738 3.390 1.00 0.00 ? ? ? ? ? 97 LEU A C 1 ATOM 1454 O O . LEU A 1 97 ? 5.043 -0.805 4.290 1.00 0.00 ? ? ? ? ? 97 LEU A O 1 ATOM 1455 C CB . LEU A 1 97 ? 8.070 0.414 4.050 1.00 0.00 ? ? ? ? ? 97 LEU A CB 1 ATOM 1456 C CG . LEU A 1 97 ? 8.848 -0.898 3.932 1.00 0.00 ? ? ? ? ? 97 LEU A CG 1 ATOM 1457 C CD1 . LEU A 1 97 ? 9.209 -1.192 2.474 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 1 ATOM 1458 C CD2 . LEU A 1 97 ? 10.081 -0.888 4.837 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 1 ATOM 1459 H H . LEU A 1 97 ? 5.521 1.607 4.492 1.00 0.00 ? ? ? ? ? 97 LEU A H 1 ATOM 1460 H HA . LEU A 1 97 ? 7.044 0.607 2.199 1.00 0.00 ? ? ? ? ? 97 LEU A HA 1 ATOM 1461 H HB2 . LEU A 1 97 ? 8.721 1.229 3.735 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 1 ATOM 1462 H HB3 . LEU A 1 97 ? 7.836 0.581 5.102 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 1 ATOM 1463 H HG . LEU A 1 97 ? 8.204 -1.709 4.273 1.00 0.00 ? ? ? ? ? 97 LEU A HG 1 ATOM 1464 H HD11 . LEU A 1 97 ? 10.215 -0.827 2.269 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 1 ATOM 1465 H HD12 . LEU A 1 97 ? 9.169 -2.267 2.299 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 1 ATOM 1466 H HD13 . LEU A 1 97 ? 8.499 -0.690 1.816 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 1 ATOM 1467 H HD21 . LEU A 1 97 ? 9.771 -1.007 5.875 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 1 ATOM 1468 H HD22 . LEU A 1 97 ? 10.742 -1.709 4.559 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 1 ATOM 1469 H HD23 . LEU A 1 97 ? 10.609 0.059 4.721 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 1 ATOM 1470 N N . ILE A 1 98 ? 6.088 -1.686 2.488 1.00 0.00 ? ? ? ? ? 98 ILE A N 1 ATOM 1471 C CA . ILE A 1 98 ? 5.315 -2.916 2.501 1.00 0.00 ? ? ? ? ? 98 ILE A CA 1 ATOM 1472 C C . ILE A 1 98 ? 6.255 -4.107 2.309 1.00 0.00 ? ? ? ? ? 98 ILE A C 1 ATOM 1473 O O . ILE A 1 98 ? 6.991 -4.170 1.325 1.00 0.00 ? ? ? ? ? 98 ILE A O 1 ATOM 1474 C CB . ILE A 1 98 ? 4.187 -2.851 1.469 1.00 0.00 ? ? ? ? ? 98 ILE A CB 1 ATOM 1475 C CG1 . ILE A 1 98 ? 3.089 -1.884 1.917 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 1 ATOM 1476 C CG2 . ILE A 1 98 ? 3.636 -4.246 1.170 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 1 ATOM 1477 C CD1 . ILE A 1 98 ? 2.817 -0.828 0.844 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 1 ATOM 1478 H H . ILE A 1 98 ? 6.770 -1.623 1.759 1.00 0.00 ? ? ? ? ? 98 ILE A H 1 ATOM 1479 H HA . ILE A 1 98 ? 4.848 -2.998 3.483 1.00 0.00 ? ? ? ? ? 98 ILE A HA 1 ATOM 1480 H HB . ILE A 1 98 ? 4.598 -2.461 0.538 1.00 0.00 ? ? ? ? ? 98 ILE A HB 1 ATOM 1481 H HG12 . ILE A 1 98 ? 2.174 -2.439 2.126 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 1 ATOM 1482 H HG13 . ILE A 1 98 ? 3.385 -1.397 2.846 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 1 ATOM 1483 H HG21 . ILE A 1 98 ? 2.762 -4.161 0.524 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 1 ATOM 1484 H HG22 . ILE A 1 98 ? 4.401 -4.840 0.671 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 1 ATOM 1485 H HG23 . ILE A 1 98 ? 3.351 -4.732 2.104 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 1 ATOM 1486 H HD11 . ILE A 1 98 ? 3.751 -0.337 0.572 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 1 ATOM 1487 H HD12 . ILE A 1 98 ? 2.388 -1.306 -0.036 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 1 ATOM 1488 H HD13 . ILE A 1 98 ? 2.117 -0.087 1.233 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 1 ATOM 1489 N N . MET A 1 99 ? 6.201 -5.022 3.265 1.00 0.00 ? ? ? ? ? 99 MET A N 1 ATOM 1490 C CA . MET A 1 99 ? 7.040 -6.208 3.214 1.00 0.00 ? ? ? ? ? 99 MET A CA 1 ATOM 1491 C C . MET A 1 99 ? 6.262 -7.406 2.664 1.00 0.00 ? ? ? ? ? 99 MET A C 1 ATOM 1492 O O . MET A 1 99 ? 5.035 -7.443 2.743 1.00 0.00 ? ? ? ? ? 99 MET A O 1 ATOM 1493 C CB . MET A 1 99 ? 7.551 -6.533 4.619 1.00 0.00 ? ? ? ? ? 99 MET A CB 1 ATOM 1494 C CG . MET A 1 99 ? 8.652 -5.558 5.041 1.00 0.00 ? ? ? ? ? 99 MET A CG 1 ATOM 1495 S SD . MET A 1 99 ? 9.728 -6.331 6.236 1.00 0.00 ? ? ? ? ? 99 MET A SD 1 ATOM 1496 C CE . MET A 1 99 ? 8.517 -7.150 7.260 1.00 0.00 ? ? ? ? ? 99 MET A CE 1 ATOM 1497 H H . MET A 1 99 ? 5.600 -4.964 4.063 1.00 0.00 ? ? ? ? ? 99 MET A H 1 ATOM 1498 H HA . MET A 1 99 ? 7.860 -5.958 2.541 1.00 0.00 ? ? ? ? ? 99 MET A HA 1 ATOM 1499 H HB2 . MET A 1 99 ? 6.727 -6.485 5.330 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 1 ATOM 1500 H HB3 . MET A 1 99 ? 7.935 -7.553 4.644 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 1 ATOM 1501 H HG2 . MET A 1 99 ? 9.228 -5.247 4.169 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 1 ATOM 1502 H HG3 . MET A 1 99 ? 8.209 -4.658 5.467 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 1 ATOM 1503 H HE1 . MET A 1 99 ? 9.024 -7.775 7.995 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 1 ATOM 1504 H HE2 . MET A 1 99 ? 7.911 -6.404 7.774 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 1 ATOM 1505 H HE3 . MET A 1 99 ? 7.875 -7.772 6.636 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 1 ATOM 1506 N N . ALA A 1 100 ? 7.009 -8.355 2.120 1.00 0.00 ? ? ? ? ? 100 ALA A N 1 ATOM 1507 C CA . ALA A 1 100 ? 6.405 -9.551 1.557 1.00 0.00 ? ? ? ? ? 100 ALA A CA 1 ATOM 1508 C C . ALA A 1 100 ? 7.474 -10.636 1.409 1.00 0.00 ? ? ? ? ? 100 ALA A C 1 ATOM 1509 O O . ALA A 1 100 ? 8.443 -10.461 0.671 1.00 0.00 ? ? ? ? ? 100 ALA A O 1 ATOM 1510 C CB . ALA A 1 100 ? 5.736 -9.207 0.225 1.00 0.00 ? ? ? ? ? 100 ALA A CB 1 ATOM 1511 H H . ALA A 1 100 ? 8.006 -8.317 2.059 1.00 0.00 ? ? ? ? ? 100 ALA A H 1 ATOM 1512 H HA . ALA A 1 100 ? 5.642 -9.897 2.254 1.00 0.00 ? ? ? ? ? 100 ALA A HA 1 ATOM 1513 H HB1 . ALA A 1 100 ? 6.154 -9.831 -0.564 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 1 ATOM 1514 H HB2 . ALA A 1 100 ? 4.663 -9.387 0.300 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 1 ATOM 1515 H HB3 . ALA A 1 100 ? 5.913 -8.157 -0.010 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 1 ATOM 1516 N N . ALA A 1 101 ? 7.262 -11.732 2.122 1.00 0.00 ? ? ? ? ? 101 ALA A N 1 ATOM 1517 C CA . ALA A 1 101 ? 8.195 -12.845 2.080 1.00 0.00 ? ? ? ? ? 101 ALA A CA 1 ATOM 1518 C C . ALA A 1 101 ? 7.414 -14.156 1.969 1.00 0.00 ? ? ? ? ? 101 ALA A C 1 ATOM 1519 O O . ALA A 1 101 ? 6.445 -14.368 2.696 1.00 0.00 ? ? ? ? ? 101 ALA A O 1 ATOM 1520 C CB . ALA A 1 101 ? 9.095 -12.804 3.317 1.00 0.00 ? ? ? ? ? 101 ALA A CB 1 ATOM 1521 H H . ALA A 1 101 ? 6.471 -11.866 2.720 1.00 0.00 ? ? ? ? ? 101 ALA A H 1 ATOM 1522 H HA . ALA A 1 101 ? 8.815 -12.725 1.191 1.00 0.00 ? ? ? ? ? 101 ALA A HA 1 ATOM 1523 H HB1 . ALA A 1 101 ? 9.488 -11.796 3.447 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 1 ATOM 1524 H HB2 . ALA A 1 101 ? 8.516 -13.085 4.196 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 1 ATOM 1525 H HB3 . ALA A 1 101 ? 9.921 -13.503 3.188 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 1 ATOM 1526 N N . GLU A 1 102 ? 7.866 -15.001 1.055 1.00 0.00 ? ? ? ? ? 102 GLU A N 1 ATOM 1527 C CA . GLU A 1 102 ? 7.222 -16.286 0.840 1.00 0.00 ? ? ? ? ? 102 GLU A CA 1 ATOM 1528 C C . GLU A 1 102 ? 7.505 -17.225 2.014 1.00 0.00 ? ? ? ? ? 102 GLU A C 1 ATOM 1529 O O . GLU A 1 102 ? 8.660 -17.432 2.383 1.00 0.00 ? ? ? ? ? 102 GLU A O 1 ATOM 1530 C CB . GLU A 1 102 ? 7.672 -16.910 -0.482 1.00 0.00 ? ? ? ? ? 102 GLU A CB 1 ATOM 1531 C CG . GLU A 1 102 ? 6.468 -17.294 -1.345 1.00 0.00 ? ? ? ? ? 102 GLU A CG 1 ATOM 1532 C CD . GLU A 1 102 ? 5.370 -17.941 -0.498 1.00 0.00 ? ? ? ? ? 102 GLU A CD 1 ATOM 1533 O OE1 . GLU A 1 102 ? 5.735 -18.744 0.388 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 1 ATOM 1534 O OE2 . GLU A 1 102 ? 4.190 -17.617 -0.754 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 1 ATOM 1535 H H . GLU A 1 102 ? 8.656 -14.821 0.468 1.00 0.00 ? ? ? ? ? 102 GLU A H 1 ATOM 1536 H HA . GLU A 1 102 ? 6.155 -16.070 0.788 1.00 0.00 ? ? ? ? ? 102 GLU A HA 1 ATOM 1537 H HB2 . GLU A 1 102 ? 8.303 -16.207 -1.025 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 1 ATOM 1538 H HB3 . GLU A 1 102 ? 8.278 -17.794 -0.284 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 1 ATOM 1539 H HG2 . GLU A 1 102 ? 6.074 -16.407 -1.842 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 1 ATOM 1540 H HG3 . GLU A 1 102 ? 6.782 -17.985 -2.128 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 1 ATOM 1541 N N . MET A 1 103 ? 6.431 -17.768 2.569 1.00 0.00 ? ? ? ? ? 103 MET A N 1 ATOM 1542 C CA . MET A 1 103 ? 6.550 -18.680 3.693 1.00 0.00 ? ? ? ? ? 103 MET A CA 1 ATOM 1543 C C . MET A 1 103 ? 6.737 -20.121 3.214 1.00 0.00 ? ? ? ? ? 103 MET A C 1 ATOM 1544 O O . MET A 1 103 ? 6.623 -20.402 2.022 1.00 0.00 ? ? ? ? ? 103 MET A O 1 ATOM 1545 C CB . MET A 1 103 ? 5.292 -18.590 4.559 1.00 0.00 ? ? ? ? ? 103 MET A CB 1 ATOM 1546 C CG . MET A 1 103 ? 5.228 -17.250 5.295 1.00 0.00 ? ? ? ? ? 103 MET A CG 1 ATOM 1547 S SD . MET A 1 103 ? 3.557 -16.928 5.833 1.00 0.00 ? ? ? ? ? 103 MET A SD 1 ATOM 1548 C CE . MET A 1 103 ? 3.678 -17.431 7.541 1.00 0.00 ? ? ? ? ? 103 MET A CE 1 ATOM 1549 H H . MET A 1 103 ? 5.495 -17.594 2.262 1.00 0.00 ? ? ? ? ? 103 MET A H 1 ATOM 1550 H HA . MET A 1 103 ? 7.434 -18.354 4.242 1.00 0.00 ? ? ? ? ? 103 MET A HA 1 ATOM 1551 H HB2 . MET A 1 103 ? 4.407 -18.708 3.934 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 1 ATOM 1552 H HB3 . MET A 1 103 ? 5.283 -19.406 5.281 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 1 ATOM 1553 H HG2 . MET A 1 103 ? 5.898 -17.265 6.155 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 1 ATOM 1554 H HG3 . MET A 1 103 ? 5.569 -16.448 4.640 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 1 ATOM 1555 H HE1 . MET A 1 103 ? 4.419 -18.225 7.634 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 1 ATOM 1556 H HE2 . MET A 1 103 ? 3.979 -16.580 8.151 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 1 ATOM 1557 H HE3 . MET A 1 103 ? 2.709 -17.797 7.882 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 1 ATOM 1558 N N . GLU A 1 104 ? 7.022 -20.996 4.167 1.00 0.00 ? ? ? ? ? 104 GLU A N 1 ATOM 1559 C CA . GLU A 1 104 ? 7.227 -22.400 3.857 1.00 0.00 ? ? ? ? ? 104 GLU A CA 1 ATOM 1560 C C . GLU A 1 104 ? 5.961 -22.997 3.238 1.00 0.00 ? ? ? ? ? 104 GLU A C 1 ATOM 1561 O O . GLU A 1 104 ? 5.296 -22.349 2.431 1.00 0.00 ? ? ? ? ? 104 GLU A O 1 ATOM 1562 C CB . GLU A 1 104 ? 7.648 -23.181 5.103 1.00 0.00 ? ? ? ? ? 104 GLU A CB 1 ATOM 1563 C CG . GLU A 1 104 ? 8.691 -22.406 5.910 1.00 0.00 ? ? ? ? ? 104 GLU A CG 1 ATOM 1564 C CD . GLU A 1 104 ? 9.744 -23.349 6.496 1.00 0.00 ? ? ? ? ? 104 GLU A CD 1 ATOM 1565 O OE1 . GLU A 1 104 ? 10.795 -23.505 5.838 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 1 ATOM 1566 O OE2 . GLU A 1 104 ? 9.473 -23.893 7.588 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 1 ATOM 1567 H H . GLU A 1 104 ? 7.114 -20.759 5.134 1.00 0.00 ? ? ? ? ? 104 GLU A H 1 ATOM 1568 H HA . GLU A 1 104 ? 8.039 -22.421 3.130 1.00 0.00 ? ? ? ? ? 104 GLU A HA 1 ATOM 1569 H HB2 . GLU A 1 104 ? 6.775 -23.379 5.725 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 1 ATOM 1570 H HB3 . GLU A 1 104 ? 8.056 -24.149 4.810 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 1 ATOM 1571 H HG2 . GLU A 1 104 ? 9.175 -21.667 5.270 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 1 ATOM 1572 H HG3 . GLU A 1 104 ? 8.200 -21.858 6.714 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 1 ATOM 1573 N N . GLN A 1 105 ? 5.667 -24.225 3.639 1.00 0.00 ? ? ? ? ? 105 GLN A N 1 ATOM 1574 C CA . GLN A 1 105 ? 4.492 -24.916 3.133 1.00 0.00 ? ? ? ? ? 105 GLN A CA 1 ATOM 1575 C C . GLN A 1 105 ? 3.240 -24.446 3.875 1.00 0.00 ? ? ? ? ? 105 GLN A C 1 ATOM 1576 O O . GLN A 1 105 ? 2.575 -23.504 3.445 1.00 0.00 ? ? ? ? ? 105 GLN A O 1 ATOM 1577 C CB . GLN A 1 105 ? 4.659 -26.433 3.244 1.00 0.00 ? ? ? ? ? 105 GLN A CB 1 ATOM 1578 C CG . GLN A 1 105 ? 5.750 -26.935 2.296 1.00 0.00 ? ? ? ? ? 105 GLN A CG 1 ATOM 1579 C CD . GLN A 1 105 ? 5.849 -28.462 2.334 1.00 0.00 ? ? ? ? ? 105 GLN A CD 1 ATOM 1580 O OE1 . GLN A 1 105 ? 4.947 -29.178 1.931 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 1 ATOM 1581 N NE2 . GLN A 1 105 ? 6.991 -28.917 2.841 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 1 ATOM 1582 H H . GLN A 1 105 ? 6.213 -24.745 4.295 1.00 0.00 ? ? ? ? ? 105 GLN A H 1 ATOM 1583 H HA . GLN A 1 105 ? 4.425 -24.640 2.081 1.00 0.00 ? ? ? ? ? 105 GLN A HA 1 ATOM 1584 H HB2 . GLN A 1 105 ? 4.912 -26.700 4.270 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 1 ATOM 1585 H HB3 . GLN A 1 105 ? 3.714 -26.924 3.011 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 1 ATOM 1586 H HG2 . GLN A 1 105 ? 5.533 -26.607 1.280 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 1 ATOM 1587 H HG3 . GLN A 1 105 ? 6.708 -26.498 2.575 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 1 ATOM 1588 H HE21 . GLN A 1 105 ? 7.690 -28.275 3.155 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 1 ATOM 1589 H HE22 . GLN A 1 105 ? 7.150 -29.902 2.908 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 1 ATOM 1590 N N . SER A 1 106 ? 2.955 -25.123 4.978 1.00 0.00 ? ? ? ? ? 106 SER A N 1 ATOM 1591 C CA . SER A 1 106 ? 1.793 -24.787 5.784 1.00 0.00 ? ? ? ? ? 106 SER A CA 1 ATOM 1592 C C . SER A 1 106 ? 2.216 -23.931 6.979 1.00 0.00 ? ? ? ? ? 106 SER A C 1 ATOM 1593 O O . SER A 1 106 ? 2.793 -24.440 7.939 1.00 0.00 ? ? ? ? ? 106 SER A O 1 ATOM 1594 C CB . SER A 1 106 ? 1.072 -26.048 6.263 1.00 0.00 ? ? ? ? ? 106 SER A CB 1 ATOM 1595 O OG . SER A 1 106 ? 0.331 -26.670 5.216 1.00 0.00 ? ? ? ? ? 106 SER A OG 1 ATOM 1596 H H . SER A 1 106 ? 3.500 -25.888 5.321 1.00 0.00 ? ? ? ? ? 106 SER A H 1 ATOM 1597 H HA . SER A 1 106 ? 1.137 -24.222 5.122 1.00 0.00 ? ? ? ? ? 106 SER A HA 1 ATOM 1598 H HB2 . SER A 1 106 ? 1.801 -26.754 6.660 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 1 ATOM 1599 H HB3 . SER A 1 106 ? 0.398 -25.792 7.081 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 1 ATOM 1600 H HG . SER A 1 106 ? -0.532 -27.026 5.573 1.00 0.00 ? ? ? ? ? 106 SER A HG 1 ATOM 1601 N N . SER A 1 107 ? 1.912 -22.645 6.882 1.00 0.00 ? ? ? ? ? 107 SER A N 1 ATOM 1602 C CA . SER A 1 107 ? 2.254 -21.713 7.943 1.00 0.00 ? ? ? ? ? 107 SER A CA 1 ATOM 1603 C C . SER A 1 107 ? 1.061 -20.802 8.244 1.00 0.00 ? ? ? ? ? 107 SER A C 1 ATOM 1604 O O . SER A 1 107 ? 0.495 -20.196 7.336 1.00 0.00 ? ? ? ? ? 107 SER A O 1 ATOM 1605 C CB . SER A 1 107 ? 3.479 -20.876 7.569 1.00 0.00 ? ? ? ? ? 107 SER A CB 1 ATOM 1606 O OG . SER A 1 107 ? 4.466 -20.886 8.597 1.00 0.00 ? ? ? ? ? 107 SER A OG 1 ATOM 1607 H H . SER A 1 107 ? 1.443 -22.239 6.098 1.00 0.00 ? ? ? ? ? 107 SER A H 1 ATOM 1608 H HA . SER A 1 107 ? 2.489 -22.334 8.808 1.00 0.00 ? ? ? ? ? 107 SER A HA 1 ATOM 1609 H HB2 . SER A 1 107 ? 3.913 -21.262 6.646 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 1 ATOM 1610 H HB3 . SER A 1 107 ? 3.171 -19.850 7.372 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 1 ATOM 1611 H HG . SER A 1 107 ? 4.788 -21.820 8.753 1.00 0.00 ? ? ? ? ? 107 SER A HG 1 ATOM 1612 N N . GLY A 1 108 ? 0.716 -20.736 9.521 1.00 0.00 ? ? ? ? ? 108 GLY A N 1 ATOM 1613 C CA . GLY A 1 108 ? -0.399 -19.909 9.953 1.00 0.00 ? ? ? ? ? 108 GLY A CA 1 ATOM 1614 C C . GLY A 1 108 ? -0.163 -18.441 9.596 1.00 0.00 ? ? ? ? ? 108 GLY A C 1 ATOM 1615 O O . GLY A 1 108 ? 0.790 -18.115 8.889 1.00 0.00 ? ? ? ? ? 108 GLY A O 1 ATOM 1616 H H . GLY A 1 108 ? 1.182 -21.232 10.254 1.00 0.00 ? ? ? ? ? 108 GLY A H 1 ATOM 1617 H HA2 . GLY A 1 108 ? -1.318 -20.259 9.483 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 1 ATOM 1618 H HA3 . GLY A 1 108 ? -0.534 -20.008 11.030 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 1 ATOM 1619 N N . THR A 1 109 ? -1.047 -17.593 10.100 1.00 0.00 ? ? ? ? ? 109 THR A N 1 ATOM 1620 C CA . THR A 1 109 ? -0.948 -16.166 9.843 1.00 0.00 ? ? ? ? ? 109 THR A CA 1 ATOM 1621 C C . THR A 1 109 ? -1.339 -15.371 11.090 1.00 0.00 ? ? ? ? ? 109 THR A C 1 ATOM 1622 O O . THR A 1 109 ? -2.202 -14.496 11.028 1.00 0.00 ? ? ? ? ? 109 THR A O 1 ATOM 1623 C CB . THR A 1 109 ? -1.810 -15.844 8.622 1.00 0.00 ? ? ? ? ? 109 THR A CB 1 ATOM 1624 O OG1 . THR A 1 109 ? -3.117 -16.271 8.997 1.00 0.00 ? ? ? ? ? 109 THR A OG1 1 ATOM 1625 C CG2 . THR A 1 109 ? -1.466 -16.719 7.414 1.00 0.00 ? ? ? ? ? 109 THR A CG2 1 ATOM 1626 H H . THR A 1 109 ? -1.820 -17.866 10.674 1.00 0.00 ? ? ? ? ? 109 THR A H 1 ATOM 1627 H HA . THR A 1 109 ? 0.094 -15.928 9.626 1.00 0.00 ? ? ? ? ? 109 THR A HA 1 ATOM 1628 H HB . THR A 1 109 ? -1.746 -14.786 8.367 1.00 0.00 ? ? ? ? ? 109 THR A HB 1 ATOM 1629 H HG1 . THR A 1 109 ? -3.115 -17.253 9.187 1.00 0.00 ? ? ? ? ? 109 THR A HG1 1 ATOM 1630 H HG21 . THR A 1 109 ? -1.533 -17.769 7.696 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 1 ATOM 1631 H HG22 . THR A 1 109 ? -2.166 -16.513 6.605 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 1 ATOM 1632 H HG23 . THR A 1 109 ? -0.452 -16.496 7.082 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 1 ATOM 1633 N N . GLY A 1 110 ? -0.686 -15.703 12.194 1.00 0.00 ? ? ? ? ? 110 GLY A N 1 ATOM 1634 C CA . GLY A 1 110 ? -0.956 -15.031 13.454 1.00 0.00 ? ? ? ? ? 110 GLY A CA 1 ATOM 1635 C C . GLY A 1 110 ? 0.236 -14.173 13.883 1.00 0.00 ? ? ? ? ? 110 GLY A C 1 ATOM 1636 O O . GLY A 1 110 ? 1.191 -14.008 13.126 1.00 0.00 ? ? ? ? ? 110 GLY A O 1 ATOM 1637 H H . GLY A 1 110 ? 0.014 -16.416 12.237 1.00 0.00 ? ? ? ? ? 110 GLY A H 1 ATOM 1638 H HA2 . GLY A 1 110 ? -1.842 -14.405 13.354 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 1 ATOM 1639 H HA3 . GLY A 1 110 ? -1.173 -15.770 14.225 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 1 ATOM 1640 N N . PRO A 1 111 ? 0.138 -13.635 15.129 1.00 0.00 ? ? ? ? ? 111 PRO A N 1 ATOM 1641 C CA . PRO A 1 111 ? 1.197 -12.798 15.668 1.00 0.00 ? ? ? ? ? 111 PRO A CA 1 ATOM 1642 C C . PRO A 1 111 ? 2.402 -13.641 16.088 1.00 0.00 ? ? ? ? ? 111 PRO A C 1 ATOM 1643 O O . PRO A 1 111 ? 3.487 -13.109 16.318 1.00 0.00 ? ? ? ? ? 111 PRO A O 1 ATOM 1644 C CB . PRO A 1 111 ? 0.557 -12.055 16.829 1.00 0.00 ? ? ? ? ? 111 PRO A CB 1 ATOM 1645 C CG . PRO A 1 111 ? -0.693 -12.841 17.189 1.00 0.00 ? ? ? ? ? 111 PRO A CG 1 ATOM 1646 C CD . PRO A 1 111 ? -0.978 -13.810 16.053 1.00 0.00 ? ? ? ? ? 111 PRO A CD 1 ATOM 1647 H HA . PRO A 1 111 ? 1.534 -12.170 14.966 1.00 0.00 ? ? ? ? ? 111 PRO A HA 1 ATOM 1648 H HB2 . PRO A 1 111 ? 1.239 -11.995 17.677 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 1 ATOM 1649 H HB3 . PRO A 1 111 ? 0.308 -11.031 16.548 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 1 ATOM 1650 H HG2 . PRO A 1 111 ? -0.548 -13.381 18.125 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 1 ATOM 1651 H HG3 . PRO A 1 111 ? -1.538 -12.167 17.337 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 1 ATOM 1652 H HD2 . PRO A 1 111 ? -1.037 -14.836 16.414 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 1 ATOM 1653 H HD3 . PRO A 1 111 ? -1.930 -13.586 15.571 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 1 ATOM 1654 N N . ALA A 1 112 ? 2.171 -14.943 16.177 1.00 0.00 ? ? ? ? ? 112 ALA A N 1 ATOM 1655 C CA . ALA A 1 112 ? 3.225 -15.865 16.566 1.00 0.00 ? ? ? ? ? 112 ALA A CA 1 ATOM 1656 C C . ALA A 1 112 ? 3.922 -16.395 15.311 1.00 0.00 ? ? ? ? ? 112 ALA A C 1 ATOM 1657 O O . ALA A 1 112 ? 5.056 -16.016 15.020 1.00 0.00 ? ? ? ? ? 112 ALA A O 1 ATOM 1658 C CB . ALA A 1 112 ? 2.632 -16.987 17.421 1.00 0.00 ? ? ? ? ? 112 ALA A CB 1 ATOM 1659 H H . ALA A 1 112 ? 1.286 -15.368 15.988 1.00 0.00 ? ? ? ? ? 112 ALA A H 1 ATOM 1660 H HA . ALA A 1 112 ? 3.946 -15.310 17.166 1.00 0.00 ? ? ? ? ? 112 ALA A HA 1 ATOM 1661 H HB1 . ALA A 1 112 ? 1.937 -16.562 18.146 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 1 ATOM 1662 H HB2 . ALA A 1 112 ? 2.102 -17.691 16.780 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 1 ATOM 1663 H HB3 . ALA A 1 112 ? 3.434 -17.505 17.947 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 1 ATOM 1664 N N . GLU A 1 113 ? 3.216 -17.263 14.602 1.00 0.00 ? ? ? ? ? 113 GLU A N 1 ATOM 1665 C CA . GLU A 1 113 ? 3.753 -17.848 13.386 1.00 0.00 ? ? ? ? ? 113 GLU A CA 1 ATOM 1666 C C . GLU A 1 113 ? 4.558 -16.807 12.606 1.00 0.00 ? ? ? ? ? 113 GLU A C 1 ATOM 1667 O O . GLU A 1 113 ? 5.663 -17.089 12.144 1.00 0.00 ? ? ? ? ? 113 GLU A O 1 ATOM 1668 C CB . GLU A 1 113 ? 2.636 -18.437 12.522 1.00 0.00 ? ? ? ? ? 113 GLU A CB 1 ATOM 1669 C CG . GLU A 1 113 ? 2.172 -19.788 13.071 1.00 0.00 ? ? ? ? ? 113 GLU A CG 1 ATOM 1670 C CD . GLU A 1 113 ? 2.668 -20.937 12.192 1.00 0.00 ? ? ? ? ? 113 GLU A CD 1 ATOM 1671 O OE1 . GLU A 1 113 ? 3.756 -20.771 11.600 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 1 ATOM 1672 O OE2 . GLU A 1 113 ? 1.947 -21.957 12.130 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 1 ATOM 1673 H H . GLU A 1 113 ? 2.294 -17.565 14.846 1.00 0.00 ? ? ? ? ? 113 GLU A H 1 ATOM 1674 H HA . GLU A 1 113 ? 4.410 -18.652 13.717 1.00 0.00 ? ? ? ? ? 113 GLU A HA 1 ATOM 1675 H HB2 . GLU A 1 113 ? 1.794 -17.746 12.487 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 1 ATOM 1676 H HB3 . GLU A 1 113 ? 2.990 -18.560 11.498 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 1 ATOM 1677 H HG2 . GLU A 1 113 ? 2.543 -19.917 14.088 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 1 ATOM 1678 H HG3 . GLU A 1 113 ? 1.084 -19.808 13.124 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 1 ATOM 1679 N N . LEU A 1 114 ? 3.974 -15.624 12.483 1.00 0.00 ? ? ? ? ? 114 LEU A N 1 ATOM 1680 C CA . LEU A 1 114 ? 4.623 -14.539 11.767 1.00 0.00 ? ? ? ? ? 114 LEU A CA 1 ATOM 1681 C C . LEU A 1 114 ? 5.957 -14.215 12.442 1.00 0.00 ? ? ? ? ? 114 LEU A C 1 ATOM 1682 O O . LEU A 1 114 ? 7.019 -14.411 11.853 1.00 0.00 ? ? ? ? ? 114 LEU A O 1 ATOM 1683 C CB . LEU A 1 114 ? 3.684 -13.337 11.650 1.00 0.00 ? ? ? ? ? 114 LEU A CB 1 ATOM 1684 C CG . LEU A 1 114 ? 2.451 -13.532 10.766 1.00 0.00 ? ? ? ? ? 114 LEU A CG 1 ATOM 1685 C CD1 . LEU A 1 114 ? 1.487 -12.351 10.901 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 1 ATOM 1686 C CD2 . LEU A 1 114 ? 2.853 -13.781 9.311 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 1 ATOM 1687 H H . LEU A 1 114 ? 3.075 -15.402 12.861 1.00 0.00 ? ? ? ? ? 114 LEU A H 1 ATOM 1688 H HA . LEU A 1 114 ? 4.825 -14.890 10.755 1.00 0.00 ? ? ? ? ? 114 LEU A HA 1 ATOM 1689 H HB2 . LEU A 1 114 ? 3.350 -13.063 12.651 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 1 ATOM 1690 H HB3 . LEU A 1 114 ? 4.254 -12.492 11.263 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 1 ATOM 1691 H HG . LEU A 1 114 ? 1.921 -14.421 11.110 1.00 0.00 ? ? ? ? ? 114 LEU A HG 1 ATOM 1692 H HD11 . LEU A 1 114 ? 1.789 -11.557 10.218 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 1 ATOM 1693 H HD12 . LEU A 1 114 ? 0.476 -12.677 10.655 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 1 ATOM 1694 H HD13 . LEU A 1 114 ? 1.509 -11.979 11.925 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 1 ATOM 1695 H HD21 . LEU A 1 114 ? 3.929 -13.943 9.254 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 1 ATOM 1696 H HD22 . LEU A 1 114 ? 2.332 -14.662 8.936 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 1 ATOM 1697 H HD23 . LEU A 1 114 ? 2.584 -12.915 8.707 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 1 ATOM 1698 N N . SER A 1 115 ? 5.858 -13.724 13.669 1.00 0.00 ? ? ? ? ? 115 SER A N 1 ATOM 1699 C CA . SER A 1 115 ? 7.044 -13.370 14.431 1.00 0.00 ? ? ? ? ? 115 SER A CA 1 ATOM 1700 C C . SER A 1 115 ? 8.139 -14.416 14.211 1.00 0.00 ? ? ? ? ? 115 SER A C 1 ATOM 1701 O O . SER A 1 115 ? 9.326 -14.101 14.278 1.00 0.00 ? ? ? ? ? 115 SER A O 1 ATOM 1702 C CB . SER A 1 115 ? 6.723 -13.242 15.921 1.00 0.00 ? ? ? ? ? 115 SER A CB 1 ATOM 1703 O OG . SER A 1 115 ? 7.489 -12.215 16.546 1.00 0.00 ? ? ? ? ? 115 SER A OG 1 ATOM 1704 H H . SER A 1 115 ? 4.991 -13.567 14.141 1.00 0.00 ? ? ? ? ? 115 SER A H 1 ATOM 1705 H HA . SER A 1 115 ? 7.358 -12.401 14.043 1.00 0.00 ? ? ? ? ? 115 SER A HA 1 ATOM 1706 H HB2 . SER A 1 115 ? 5.661 -13.030 16.047 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 1 ATOM 1707 H HB3 . SER A 1 115 ? 6.919 -14.193 16.417 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 1 ATOM 1708 H HG . SER A 1 115 ? 6.990 -11.846 17.330 1.00 0.00 ? ? ? ? ? 115 SER A HG 1 ATOM 1709 N N . GLN A 1 116 ? 7.700 -15.640 13.954 1.00 0.00 ? ? ? ? ? 116 GLN A N 1 ATOM 1710 C CA . GLN A 1 116 ? 8.628 -16.734 13.724 1.00 0.00 ? ? ? ? ? 116 GLN A CA 1 ATOM 1711 C C . GLN A 1 116 ? 9.156 -16.690 12.289 1.00 0.00 ? ? ? ? ? 116 GLN A C 1 ATOM 1712 O O . GLN A 1 116 ? 10.366 -16.696 12.069 1.00 0.00 ? ? ? ? ? 116 GLN A O 1 ATOM 1713 C CB . GLN A 1 116 ? 7.970 -18.083 14.025 1.00 0.00 ? ? ? ? ? 116 GLN A CB 1 ATOM 1714 C CG . GLN A 1 116 ? 7.498 -18.150 15.478 1.00 0.00 ? ? ? ? ? 116 GLN A CG 1 ATOM 1715 C CD . GLN A 1 116 ? 8.353 -19.127 16.288 1.00 0.00 ? ? ? ? ? 116 GLN A CD 1 ATOM 1716 O OE1 . GLN A 1 116 ? 9.450 -18.816 16.725 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 1 ATOM 1717 N NE2 . GLN A 1 116 ? 7.794 -20.320 16.463 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 1 ATOM 1718 H H . GLN A 1 116 ? 6.733 -15.888 13.902 1.00 0.00 ? ? ? ? ? 116 GLN A H 1 ATOM 1719 H HA . GLN A 1 116 ? 9.446 -16.572 14.425 1.00 0.00 ? ? ? ? ? 116 GLN A HA 1 ATOM 1720 H HB2 . GLN A 1 116 ? 7.123 -18.235 13.356 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 1 ATOM 1721 H HB3 . GLN A 1 116 ? 8.678 -18.888 13.831 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 1 ATOM 1722 H HG2 . GLN A 1 116 ? 7.548 -17.158 15.927 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 1 ATOM 1723 H HG3 . GLN A 1 116 ? 6.454 -18.463 15.511 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 1 ATOM 1724 H HE21 . GLN A 1 116 ? 6.891 -20.510 16.078 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 1 ATOM 1725 H HE22 . GLN A 1 116 ? 8.276 -21.028 16.980 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 1 ATOM 1726 N N . PHE A 1 117 ? 8.223 -16.646 11.350 1.00 0.00 ? ? ? ? ? 117 PHE A N 1 ATOM 1727 C CA . PHE A 1 117 ? 8.580 -16.600 9.942 1.00 0.00 ? ? ? ? ? 117 PHE A CA 1 ATOM 1728 C C . PHE A 1 117 ? 9.473 -15.395 9.642 1.00 0.00 ? ? ? ? ? 117 PHE A C 1 ATOM 1729 O O . PHE A 1 117 ? 10.385 -15.483 8.820 1.00 0.00 ? ? ? ? ? 117 PHE A O 1 ATOM 1730 C CB . PHE A 1 117 ? 7.275 -16.462 9.154 1.00 0.00 ? ? ? ? ? 117 PHE A CB 1 ATOM 1731 C CG . PHE A 1 117 ? 7.475 -16.182 7.663 1.00 0.00 ? ? ? ? ? 117 PHE A CG 1 ATOM 1732 C CD1 . PHE A 1 117 ? 8.294 -16.979 6.926 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 1 ATOM 1733 C CD2 . PHE A 1 117 ? 6.835 -15.136 7.076 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 1 ATOM 1734 C CE1 . PHE A 1 117 ? 8.480 -16.720 5.542 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 1 ATOM 1735 C CE2 . PHE A 1 117 ? 7.021 -14.877 5.692 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 1 ATOM 1736 C CZ . PHE A 1 117 ? 7.839 -15.674 4.955 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 1 ATOM 1737 H H . PHE A 1 117 ? 7.241 -16.641 11.537 1.00 0.00 ? ? ? ? ? 117 PHE A H 1 ATOM 1738 H HA . PHE A 1 117 ? 9.122 -17.518 9.716 1.00 0.00 ? ? ? ? ? 117 PHE A HA 1 ATOM 1739 H HB2 . PHE A 1 117 ? 6.696 -17.378 9.267 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 1 ATOM 1740 H HB3 . PHE A 1 117 ? 6.685 -15.655 9.588 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 1 ATOM 1741 H HD1 . PHE A 1 117 ? 8.808 -17.818 7.397 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 1 ATOM 1742 H HD2 . PHE A 1 117 ? 6.179 -14.497 7.667 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 1 ATOM 1743 H HE1 . PHE A 1 117 ? 9.136 -17.359 4.951 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 1 ATOM 1744 H HE2 . PHE A 1 117 ? 6.507 -14.039 5.221 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 1 ATOM 1745 H HZ . PHE A 1 117 ? 7.982 -15.475 3.892 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 1 ATOM 1746 N N . TRP A 1 118 ? 9.181 -14.297 10.323 1.00 0.00 ? ? ? ? ? 118 TRP A N 1 ATOM 1747 C CA . TRP A 1 118 ? 9.947 -13.076 10.139 1.00 0.00 ? ? ? ? ? 118 TRP A CA 1 ATOM 1748 C C . TRP A 1 118 ? 11.300 -13.258 10.830 1.00 0.00 ? ? ? ? ? 118 TRP A C 1 ATOM 1749 O O . TRP A 1 118 ? 12.197 -12.432 10.673 1.00 0.00 ? ? ? ? ? 118 TRP A O 1 ATOM 1750 C CB . TRP A 1 118 ? 9.172 -11.861 10.653 1.00 0.00 ? ? ? ? ? 118 TRP A CB 1 ATOM 1751 C CG . TRP A 1 118 ? 8.000 -11.447 9.761 1.00 0.00 ? ? ? ? ? 118 TRP A CG 1 ATOM 1752 C CD1 . TRP A 1 118 ? 6.703 -11.368 10.087 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 1 ATOM 1753 C CD2 . TRP A 1 118 ? 8.073 -11.055 8.374 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 1 ATOM 1754 N NE1 . TRP A 1 118 ? 5.937 -10.956 9.015 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 1 ATOM 1755 C CE2 . TRP A 1 118 ? 6.796 -10.759 7.941 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 1 ATOM 1756 C CE3 . TRP A 1 118 ? 9.180 -10.953 7.514 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 1 ATOM 1757 C CZ2 . TRP A 1 118 ? 6.506 -10.343 6.636 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 1 ATOM 1758 C CZ3 . TRP A 1 118 ? 8.874 -10.536 6.213 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 1 ATOM 1759 C CH2 . TRP A 1 118 ? 7.594 -10.235 5.761 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 1 ATOM 1760 H H . TRP A 1 118 ? 8.438 -14.234 10.989 1.00 0.00 ? ? ? ? ? 118 TRP A H 1 ATOM 1761 H HA . TRP A 1 118 ? 10.091 -12.931 9.069 1.00 0.00 ? ? ? ? ? 118 TRP A HA 1 ATOM 1762 H HB2 . TRP A 1 118 ? 8.795 -12.079 11.653 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 1 ATOM 1763 H HB3 . TRP A 1 118 ? 9.858 -11.019 10.748 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 1 ATOM 1764 H HD1 . TRP A 1 118 ? 6.303 -11.600 11.074 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 1 ATOM 1765 H HE1 . TRP A 1 118 ? 4.856 -10.811 9.013 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 1 ATOM 1766 H HE3 . TRP A 1 118 ? 10.198 -11.181 7.831 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 1 ATOM 1767 H HZ2 . TRP A 1 118 ? 5.489 -10.116 6.318 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 1 ATOM 1768 H HZ3 . TRP A 1 118 ? 9.697 -10.441 5.504 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 1 ATOM 1769 H HH2 . TRP A 1 118 ? 7.438 -9.916 4.731 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 1 ATOM 1770 N N . LYS A 1 119 ? 11.404 -14.346 11.580 1.00 0.00 ? ? ? ? ? 119 LYS A N 1 ATOM 1771 C CA . LYS A 1 119 ? 12.633 -14.647 12.294 1.00 0.00 ? ? ? ? ? 119 LYS A CA 1 ATOM 1772 C C . LYS A 1 119 ? 13.457 -15.648 11.483 1.00 0.00 ? ? ? ? ? 119 LYS A C 1 ATOM 1773 O O . LYS A 1 119 ? 14.682 -15.680 11.590 1.00 0.00 ? ? ? ? ? 119 LYS A O 1 ATOM 1774 C CB . LYS A 1 119 ? 12.323 -15.115 13.718 1.00 0.00 ? ? ? ? ? 119 LYS A CB 1 ATOM 1775 C CG . LYS A 1 119 ? 13.282 -16.226 14.150 1.00 0.00 ? ? ? ? ? 119 LYS A CG 1 ATOM 1776 C CD . LYS A 1 119 ? 12.831 -17.583 13.604 1.00 0.00 ? ? ? ? ? 119 LYS A CD 1 ATOM 1777 C CE . LYS A 1 119 ? 13.280 -18.721 14.523 1.00 0.00 ? ? ? ? ? 119 LYS A CE 1 ATOM 1778 N NZ . LYS A 1 119 ? 13.463 -19.970 13.750 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 1 ATOM 1779 H H . LYS A 1 119 ? 10.669 -15.013 11.702 1.00 0.00 ? ? ? ? ? 119 LYS A H 1 ATOM 1780 H HA . LYS A 1 119 ? 13.199 -13.719 12.376 1.00 0.00 ? ? ? ? ? 119 LYS A HA 1 ATOM 1781 H HB2 . LYS A 1 119 ? 12.402 -14.274 14.407 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 1 ATOM 1782 H HB3 . LYS A 1 119 ? 11.296 -15.475 13.771 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 1 ATOM 1783 H HG2 . LYS A 1 119 ? 14.288 -16.003 13.793 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 1 ATOM 1784 H HG3 . LYS A 1 119 ? 13.331 -16.267 15.238 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 1 ATOM 1785 H HD2 . LYS A 1 119 ? 11.745 -17.597 13.506 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 1 ATOM 1786 H HD3 . LYS A 1 119 ? 13.242 -17.732 12.606 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 1 ATOM 1787 H HE2 . LYS A 1 119 ? 14.214 -18.451 15.016 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 1 ATOM 1788 H HE3 . LYS A 1 119 ? 12.539 -18.876 15.307 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 1 ATOM 1789 H HZ1 . LYS A 1 119 ? 12.591 -20.238 13.340 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 1 ATOM 1790 H HZ2 . LYS A 1 119 ? 14.139 -19.819 13.029 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 1 ATOM 1791 H HZ3 . LYS A 1 119 ? 13.781 -20.695 14.360 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 1 ATOM 1792 N N . GLU A 1 120 ? 12.752 -16.441 10.690 1.00 0.00 ? ? ? ? ? 120 GLU A N 1 ATOM 1793 C CA . GLU A 1 120 ? 13.404 -17.441 9.861 1.00 0.00 ? ? ? ? ? 120 GLU A CA 1 ATOM 1794 C C . GLU A 1 120 ? 13.734 -16.857 8.486 1.00 0.00 ? ? ? ? ? 120 GLU A C 1 ATOM 1795 O O . GLU A 1 120 ? 14.815 -17.095 7.950 1.00 0.00 ? ? ? ? ? 120 GLU A O 1 ATOM 1796 C CB . GLU A 1 120 ? 12.537 -18.695 9.730 1.00 0.00 ? ? ? ? ? 120 GLU A CB 1 ATOM 1797 C CG . GLU A 1 120 ? 11.880 -18.766 8.350 1.00 0.00 ? ? ? ? ? 120 GLU A CG 1 ATOM 1798 C CD . GLU A 1 120 ? 10.999 -20.011 8.225 1.00 0.00 ? ? ? ? ? 120 GLU A CD 1 ATOM 1799 O OE1 . GLU A 1 120 ? 9.762 -19.834 8.243 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 1 ATOM 1800 O OE2 . GLU A 1 120 ? 11.583 -21.110 8.115 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 1 ATOM 1801 H H . GLU A 1 120 ? 11.756 -16.409 10.608 1.00 0.00 ? ? ? ? ? 120 GLU A H 1 ATOM 1802 H HA . GLU A 1 120 ? 14.325 -17.697 10.385 1.00 0.00 ? ? ? ? ? 120 GLU A HA 1 ATOM 1803 H HB2 . GLU A 1 120 ? 13.148 -19.583 9.892 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 1 ATOM 1804 H HB3 . GLU A 1 120 ? 11.767 -18.692 10.503 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 1 ATOM 1805 H HG2 . GLU A 1 120 ? 11.279 -17.872 8.182 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 1 ATOM 1806 H HG3 . GLU A 1 120 ? 12.650 -18.782 7.578 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 1 ATOM 1807 N N . VAL A 1 121 ? 12.783 -16.104 7.954 1.00 0.00 ? ? ? ? ? 121 VAL A N 1 ATOM 1808 C CA . VAL A 1 121 ? 12.959 -15.484 6.652 1.00 0.00 ? ? ? ? ? 121 VAL A CA 1 ATOM 1809 C C . VAL A 1 121 ? 14.020 -14.386 6.754 1.00 0.00 ? ? ? ? ? 121 VAL A C 1 ATOM 1810 O O . VAL A 1 121 ? 13.880 -13.454 7.545 1.00 0.00 ? ? ? ? ? 121 VAL A O 1 ATOM 1811 C CB . VAL A 1 121 ? 11.616 -14.970 6.130 1.00 0.00 ? ? ? ? ? 121 VAL A CB 1 ATOM 1812 C CG1 . VAL A 1 121 ? 11.141 -13.759 6.936 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 1 ATOM 1813 C CG2 . VAL A 1 121 ? 11.697 -14.639 4.639 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 1 ATOM 1814 H H . VAL A 1 121 ? 11.906 -15.915 8.397 1.00 0.00 ? ? ? ? ? 121 VAL A H 1 ATOM 1815 H HA . VAL A 1 121 ? 13.315 -16.253 5.967 1.00 0.00 ? ? ? ? ? 121 VAL A HA 1 ATOM 1816 H HB . VAL A 1 121 ? 10.881 -15.766 6.257 1.00 0.00 ? ? ? ? ? 121 VAL A HB 1 ATOM 1817 H HG11 . VAL A 1 121 ? 11.365 -12.846 6.386 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 1 ATOM 1818 H HG12 . VAL A 1 121 ? 10.066 -13.831 7.100 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 1 ATOM 1819 H HG13 . VAL A 1 121 ? 11.655 -13.739 7.898 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 1 ATOM 1820 H HG21 . VAL A 1 121 ? 10.813 -15.025 4.132 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 1 ATOM 1821 H HG22 . VAL A 1 121 ? 11.746 -13.557 4.510 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 1 ATOM 1822 H HG23 . VAL A 1 121 ? 12.590 -15.096 4.213 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 1 ATOM 1823 N N . PRO A 1 122 ? 15.085 -14.536 5.921 1.00 0.00 ? ? ? ? ? 122 PRO A N 1 ATOM 1824 C CA . PRO A 1 122 ? 16.169 -13.569 5.910 1.00 0.00 ? ? ? ? ? 122 PRO A CA 1 ATOM 1825 C C . PRO A 1 122 ? 15.748 -12.282 5.197 1.00 0.00 ? ? ? ? ? 122 PRO A C 1 ATOM 1826 O O . PRO A 1 122 ? 14.982 -12.323 4.235 1.00 0.00 ? ? ? ? ? 122 PRO A O 1 ATOM 1827 C CB . PRO A 1 122 ? 17.323 -14.279 5.222 1.00 0.00 ? ? ? ? ? 122 PRO A CB 1 ATOM 1828 C CG . PRO A 1 122 ? 16.704 -15.441 4.463 1.00 0.00 ? ? ? ? ? 122 PRO A CG 1 ATOM 1829 C CD . PRO A 1 122 ? 15.284 -15.627 4.971 1.00 0.00 ? ? ? ? ? 122 PRO A CD 1 ATOM 1830 H HA . PRO A 1 122 ? 16.403 -13.299 6.844 1.00 0.00 ? ? ? ? ? 122 PRO A HA 1 ATOM 1831 H HB2 . PRO A 1 122 ? 17.848 -13.605 4.545 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 1 ATOM 1832 H HB3 . PRO A 1 122 ? 18.053 -14.633 5.950 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 1 ATOM 1833 H HG2 . PRO A 1 122 ? 16.703 -15.239 3.391 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 1 ATOM 1834 H HG3 . PRO A 1 122 ? 17.286 -16.350 4.615 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 1 ATOM 1835 H HD2 . PRO A 1 122 ? 14.562 -15.579 4.156 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 1 ATOM 1836 H HD3 . PRO A 1 122 ? 15.159 -16.598 5.451 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 1 ATOM 1837 N N . ARG A 1 123 ? 16.267 -11.170 5.695 1.00 0.00 ? ? ? ? ? 123 ARG A N 1 ATOM 1838 C CA . ARG A 1 123 ? 15.955 -9.874 5.118 1.00 0.00 ? ? ? ? ? 123 ARG A CA 1 ATOM 1839 C C . ARG A 1 123 ? 16.176 -9.900 3.604 1.00 0.00 ? ? ? ? ? 123 ARG A C 1 ATOM 1840 O O . ARG A 1 123 ? 15.562 -9.127 2.870 1.00 0.00 ? ? ? ? ? 123 ARG A O 1 ATOM 1841 C CB . ARG A 1 123 ? 16.822 -8.773 5.734 1.00 0.00 ? ? ? ? ? 123 ARG A CB 1 ATOM 1842 C CG . ARG A 1 123 ? 18.258 -9.258 5.941 1.00 0.00 ? ? ? ? ? 123 ARG A CG 1 ATOM 1843 C CD . ARG A 1 123 ? 18.488 -9.687 7.392 1.00 0.00 ? ? ? ? ? 123 ARG A CD 1 ATOM 1844 N NE . ARG A 1 123 ? 19.383 -8.723 8.069 1.00 0.00 ? ? ? ? ? 123 ARG A NE 1 ATOM 1845 C CZ . ARG A 1 123 ? 19.884 -8.899 9.299 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 1 ATOM 1846 N NH1 . ARG A 1 123 ? 19.580 -10.003 9.994 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 1 ATOM 1847 N NH2 . ARG A 1 123 ? 20.689 -7.971 9.834 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 1 ATOM 1848 H H . ARG A 1 123 ? 16.889 -11.145 6.478 1.00 0.00 ? ? ? ? ? 123 ARG A H 1 ATOM 1849 H HA . ARG A 1 123 ? 14.905 -9.707 5.358 1.00 0.00 ? ? ? ? ? 123 ARG A HA 1 ATOM 1850 H HB2 . ARG A 1 123 ? 16.820 -7.898 5.084 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 1 ATOM 1851 H HB3 . ARG A 1 123 ? 16.397 -8.463 6.688 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 1 ATOM 1852 H HG2 . ARG A 1 123 ? 18.463 -10.095 5.274 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 1 ATOM 1853 H HG3 . ARG A 1 123 ? 18.955 -8.463 5.678 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 1 ATOM 1854 H HD2 . ARG A 1 123 ? 17.535 -9.743 7.918 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 1 ATOM 1855 H HD3 . ARG A 1 123 ? 18.926 -10.684 7.419 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 1 ATOM 1856 H HE . ARG A 1 123 ? 19.630 -7.888 7.577 1.00 0.00 ? ? ? ? ? 123 ARG A HE 1 ATOM 1857 H HH11 . ARG A 1 123 ? 18.979 -10.696 9.595 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 1 ATOM 1858 H HH12 . ARG A 1 123 ? 19.954 -10.135 10.913 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 1 ATOM 1859 H HH21 . ARG A 1 123 ? 20.916 -7.147 9.315 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 1 ATOM 1860 H HH22 . ARG A 1 123 ? 21.063 -8.102 10.752 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 1 ATOM 1861 N N . ASN A 1 124 ? 17.055 -10.797 3.182 1.00 0.00 ? ? ? ? ? 124 ASN A N 1 ATOM 1862 C CA . ASN A 1 124 ? 17.364 -10.934 1.769 1.00 0.00 ? ? ? ? ? 124 ASN A CA 1 ATOM 1863 C C . ASN A 1 124 ? 16.142 -11.490 1.035 1.00 0.00 ? ? ? ? ? 124 ASN A C 1 ATOM 1864 O O . ASN A 1 124 ? 15.951 -11.224 -0.151 1.00 0.00 ? ? ? ? ? 124 ASN A O 1 ATOM 1865 C CB . ASN A 1 124 ? 18.527 -11.905 1.551 1.00 0.00 ? ? ? ? ? 124 ASN A CB 1 ATOM 1866 C CG . ASN A 1 124 ? 19.480 -11.385 0.474 1.00 0.00 ? ? ? ? ? 124 ASN A CG 1 ATOM 1867 O OD1 . ASN A 1 124 ? 19.918 -10.246 0.492 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 1 ATOM 1868 N ND2 . ASN A 1 124 ? 19.777 -12.280 -0.464 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 1 ATOM 1869 H H . ASN A 1 124 ? 17.550 -11.422 3.786 1.00 0.00 ? ? ? ? ? 124 ASN A H 1 ATOM 1870 H HA . ASN A 1 124 ? 17.631 -9.932 1.435 1.00 0.00 ? ? ? ? ? 124 ASN A HA 1 ATOM 1871 H HB2 . ASN A 1 124 ? 19.070 -12.043 2.486 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 1 ATOM 1872 H HB3 . ASN A 1 124 ? 18.141 -12.881 1.260 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 1 ATOM 1873 H HD21 . ASN A 1 124 ? 19.384 -13.199 -0.420 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 1 ATOM 1874 H HD22 . ASN A 1 124 ? 20.393 -12.035 -1.212 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 1 ATOM 1875 N N . LYS A 1 125 ? 15.344 -12.250 1.771 1.00 0.00 ? ? ? ? ? 125 LYS A N 1 ATOM 1876 C CA . LYS A 1 125 ? 14.146 -12.845 1.205 1.00 0.00 ? ? ? ? ? 125 LYS A CA 1 ATOM 1877 C C . LYS A 1 125 ? 12.956 -11.914 1.448 1.00 0.00 ? ? ? ? ? 125 LYS A C 1 ATOM 1878 O O . LYS A 1 125 ? 11.936 -12.014 0.768 1.00 0.00 ? ? ? ? ? 125 LYS A O 1 ATOM 1879 C CB . LYS A 1 125 ? 13.940 -14.260 1.750 1.00 0.00 ? ? ? ? ? 125 LYS A CB 1 ATOM 1880 C CG . LYS A 1 125 ? 15.192 -15.115 1.541 1.00 0.00 ? ? ? ? ? 125 LYS A CG 1 ATOM 1881 C CD . LYS A 1 125 ? 15.192 -15.756 0.152 1.00 0.00 ? ? ? ? ? 125 LYS A CD 1 ATOM 1882 C CE . LYS A 1 125 ? 15.999 -17.056 0.149 1.00 0.00 ? ? ? ? ? 125 LYS A CE 1 ATOM 1883 N NZ . LYS A 1 125 ? 16.142 -17.573 -1.230 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 1 ATOM 1884 H H . LYS A 1 125 ? 15.506 -12.461 2.735 1.00 0.00 ? ? ? ? ? 125 LYS A H 1 ATOM 1885 H HA . LYS A 1 125 ? 14.301 -12.934 0.130 1.00 0.00 ? ? ? ? ? 125 LYS A HA 1 ATOM 1886 H HB2 . LYS A 1 125 ? 13.701 -14.213 2.813 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 1 ATOM 1887 H HB3 . LYS A 1 125 ? 13.090 -14.725 1.253 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 1 ATOM 1888 H HG2 . LYS A 1 125 ? 16.082 -14.498 1.661 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 1 ATOM 1889 H HG3 . LYS A 1 125 ? 15.237 -15.891 2.305 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 1 ATOM 1890 H HD2 . LYS A 1 125 ? 14.167 -15.959 -0.158 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 1 ATOM 1891 H HD3 . LYS A 1 125 ? 15.613 -15.060 -0.573 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 1 ATOM 1892 H HE2 . LYS A 1 125 ? 16.983 -16.881 0.582 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 1 ATOM 1893 H HE3 . LYS A 1 125 ? 15.503 -17.800 0.773 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 1 ATOM 1894 H HZ1 . LYS A 1 125 ? 16.877 -18.251 -1.258 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 1 ATOM 1895 H HZ2 . LYS A 1 125 ? 15.284 -18.000 -1.517 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 1 ATOM 1896 H HZ3 . LYS A 1 125 ? 16.362 -16.818 -1.848 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 1 ATOM 1897 N N . VAL A 1 126 ? 13.127 -11.029 2.419 1.00 0.00 ? ? ? ? ? 126 VAL A N 1 ATOM 1898 C CA . VAL A 1 126 ? 12.080 -10.080 2.759 1.00 0.00 ? ? ? ? ? 126 VAL A CA 1 ATOM 1899 C C . VAL A 1 126 ? 12.023 -8.985 1.693 1.00 0.00 ? ? ? ? ? 126 VAL A C 1 ATOM 1900 O O . VAL A 1 126 ? 12.941 -8.173 1.582 1.00 0.00 ? ? ? ? ? 126 VAL A O 1 ATOM 1901 C CB . VAL A 1 126 ? 12.310 -9.531 4.169 1.00 0.00 ? ? ? ? ? 126 VAL A CB 1 ATOM 1902 C CG1 . VAL A 1 126 ? 11.397 -8.335 4.447 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 1 ATOM 1903 C CG2 . VAL A 1 126 ? 12.118 -10.624 5.222 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 1 ATOM 1904 H H . VAL A 1 126 ? 13.960 -10.953 2.967 1.00 0.00 ? ? ? ? ? 126 VAL A H 1 ATOM 1905 H HA . VAL A 1 126 ? 11.134 -10.621 2.758 1.00 0.00 ? ? ? ? ? 126 VAL A HA 1 ATOM 1906 H HB . VAL A 1 126 ? 13.342 -9.186 4.229 1.00 0.00 ? ? ? ? ? 126 VAL A HB 1 ATOM 1907 H HG11 . VAL A 1 126 ? 10.356 -8.647 4.366 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 1 ATOM 1908 H HG12 . VAL A 1 126 ? 11.587 -7.960 5.453 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 1 ATOM 1909 H HG13 . VAL A 1 126 ? 11.599 -7.548 3.721 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 1 ATOM 1910 H HG21 . VAL A 1 126 ? 13.091 -11.000 5.537 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 1 ATOM 1911 H HG22 . VAL A 1 126 ? 11.591 -10.212 6.082 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 1 ATOM 1912 H HG23 . VAL A 1 126 ? 11.534 -11.440 4.796 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 1 ATOM 1913 N N . MET A 1 127 ? 10.936 -8.997 0.935 1.00 0.00 ? ? ? ? ? 127 MET A N 1 ATOM 1914 C CA . MET A 1 127 ? 10.748 -8.015 -0.119 1.00 0.00 ? ? ? ? ? 127 MET A CA 1 ATOM 1915 C C . MET A 1 127 ? 10.080 -6.750 0.424 1.00 0.00 ? ? ? ? ? 127 MET A C 1 ATOM 1916 O O . MET A 1 127 ? 8.923 -6.785 0.840 1.00 0.00 ? ? ? ? ? 127 MET A O 1 ATOM 1917 C CB . MET A 1 127 ? 9.881 -8.615 -1.228 1.00 0.00 ? ? ? ? ? 127 MET A CB 1 ATOM 1918 C CG . MET A 1 127 ? 9.633 -7.596 -2.342 1.00 0.00 ? ? ? ? ? 127 MET A CG 1 ATOM 1919 S SD . MET A 1 127 ? 8.282 -8.138 -3.375 1.00 0.00 ? ? ? ? ? 127 MET A SD 1 ATOM 1920 C CE . MET A 1 127 ? 6.909 -7.411 -2.495 1.00 0.00 ? ? ? ? ? 127 MET A CE 1 ATOM 1921 H H . MET A 1 127 ? 10.195 -9.661 1.032 1.00 0.00 ? ? ? ? ? 127 MET A H 1 ATOM 1922 H HA . MET A 1 127 ? 11.749 -7.779 -0.481 1.00 0.00 ? ? ? ? ? 127 MET A HA 1 ATOM 1923 H HB2 . MET A 1 127 ? 10.371 -9.498 -1.639 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 1 ATOM 1924 H HB3 . MET A 1 127 ? 8.929 -8.944 -0.812 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 1 ATOM 1925 H HG2 . MET A 1 127 ? 9.405 -6.622 -1.911 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 1 ATOM 1926 H HG3 . MET A 1 127 ? 10.535 -7.476 -2.943 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 1 ATOM 1927 H HE1 . MET A 1 127 ? 6.376 -8.188 -1.947 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 1 ATOM 1928 H HE2 . MET A 1 127 ? 7.282 -6.663 -1.795 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 1 ATOM 1929 H HE3 . MET A 1 127 ? 6.232 -6.937 -3.206 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 1 ATOM 1930 N N . GLU A 1 128 ? 10.837 -5.663 0.401 1.00 0.00 ? ? ? ? ? 128 GLU A N 1 ATOM 1931 C CA . GLU A 1 128 ? 10.332 -4.389 0.885 1.00 0.00 ? ? ? ? ? 128 GLU A CA 1 ATOM 1932 C C . GLU A 1 128 ? 9.940 -3.492 -0.290 1.00 0.00 ? ? ? ? ? 128 GLU A C 1 ATOM 1933 O O . GLU A 1 128 ? 10.692 -3.364 -1.256 1.00 0.00 ? ? ? ? ? 128 GLU A O 1 ATOM 1934 C CB . GLU A 1 128 ? 11.360 -3.698 1.784 1.00 0.00 ? ? ? ? ? 128 GLU A CB 1 ATOM 1935 C CG . GLU A 1 128 ? 11.400 -4.346 3.169 1.00 0.00 ? ? ? ? ? 128 GLU A CG 1 ATOM 1936 C CD . GLU A 1 128 ? 12.781 -4.189 3.808 1.00 0.00 ? ? ? ? ? 128 GLU A CD 1 ATOM 1937 O OE1 . GLU A 1 128 ? 13.334 -3.073 3.697 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 1 ATOM 1938 O OE2 . GLU A 1 128 ? 13.253 -5.188 4.393 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 1 ATOM 1939 H H . GLU A 1 128 ? 11.777 -5.643 0.060 1.00 0.00 ? ? ? ? ? 128 GLU A H 1 ATOM 1940 H HA . GLU A 1 128 ? 9.449 -4.633 1.475 1.00 0.00 ? ? ? ? ? 128 GLU A HA 1 ATOM 1941 H HB2 . GLU A 1 128 ? 12.346 -3.754 1.324 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 1 ATOM 1942 H HB3 . GLU A 1 128 ? 11.112 -2.641 1.879 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 1 ATOM 1943 H HG2 . GLU A 1 128 ? 10.645 -3.889 3.810 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 1 ATOM 1944 H HG3 . GLU A 1 128 ? 11.151 -5.404 3.087 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 1 ATOM 1945 N N . HIS A 1 129 ? 8.764 -2.894 -0.171 1.00 0.00 ? ? ? ? ? 129 HIS A N 1 ATOM 1946 C CA . HIS A 1 129 ? 8.263 -2.012 -1.211 1.00 0.00 ? ? ? ? ? 129 HIS A CA 1 ATOM 1947 C C . HIS A 1 129 ? 7.819 -0.686 -0.591 1.00 0.00 ? ? ? ? ? 129 HIS A C 1 ATOM 1948 O O . HIS A 1 129 ? 6.839 -0.641 0.151 1.00 0.00 ? ? ? ? ? 129 HIS A O 1 ATOM 1949 C CB . HIS A 1 129 ? 7.151 -2.693 -2.012 1.00 0.00 ? ? ? ? ? 129 HIS A CB 1 ATOM 1950 C CG . HIS A 1 129 ? 6.880 -2.054 -3.353 1.00 0.00 ? ? ? ? ? 129 HIS A CG 1 ATOM 1951 N ND1 . HIS A 1 129 ? 7.874 -1.819 -4.286 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 1 ATOM 1952 C CD2 . HIS A 1 129 ? 5.717 -1.603 -3.906 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 1 ATOM 1953 C CE1 . HIS A 1 129 ? 7.323 -1.252 -5.350 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 1 ATOM 1954 N NE2 . HIS A 1 129 ? 5.987 -1.118 -5.112 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 1 ATOM 1955 H H . HIS A 1 129 ? 8.159 -3.004 0.618 1.00 0.00 ? ? ? ? ? 129 HIS A H 1 ATOM 1956 H HA . HIS A 1 129 ? 9.095 -1.825 -1.890 1.00 0.00 ? ? ? ? ? 129 HIS A HA 1 ATOM 1957 H HB2 . HIS A 1 129 ? 7.418 -3.739 -2.167 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 1 ATOM 1958 H HB3 . HIS A 1 129 ? 6.234 -2.682 -1.423 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 1 ATOM 1959 H HD1 . HIS A 1 129 ? 8.843 -2.040 -4.177 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 1 ATOM 1960 H HD2 . HIS A 1 129 ? 4.734 -1.636 -3.437 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 1 ATOM 1961 H HE1 . HIS A 1 129 ? 7.846 -0.945 -6.256 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 1 ATOM 1962 N N . ARG A 1 130 ? 8.563 0.361 -0.917 1.00 0.00 ? ? ? ? ? 130 ARG A N 1 ATOM 1963 C CA . ARG A 1 130 ? 8.258 1.685 -0.401 1.00 0.00 ? ? ? ? ? 130 ARG A CA 1 ATOM 1964 C C . ARG A 1 130 ? 7.278 2.404 -1.330 1.00 0.00 ? ? ? ? ? 130 ARG A C 1 ATOM 1965 O O . ARG A 1 130 ? 7.477 2.436 -2.544 1.00 0.00 ? ? ? ? ? 130 ARG A O 1 ATOM 1966 C CB . ARG A 1 130 ? 9.528 2.527 -0.260 1.00 0.00 ? ? ? ? ? 130 ARG A CB 1 ATOM 1967 C CG . ARG A 1 130 ? 10.243 2.224 1.058 1.00 0.00 ? ? ? ? ? 130 ARG A CG 1 ATOM 1968 C CD . ARG A 1 130 ? 11.724 1.919 0.822 1.00 0.00 ? ? ? ? ? 130 ARG A CD 1 ATOM 1969 N NE . ARG A 1 130 ? 11.891 0.505 0.418 1.00 0.00 ? ? ? ? ? 130 ARG A NE 1 ATOM 1970 C CZ . ARG A 1 130 ? 12.972 0.027 -0.213 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 1 ATOM 1971 N NH1 . ARG A 1 130 ? 13.988 0.847 -0.516 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 1 ATOM 1972 N NH2 . ARG A 1 130 ? 13.038 -1.270 -0.540 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 1 ATOM 1973 H H . ARG A 1 130 ? 9.358 0.316 -1.521 1.00 0.00 ? ? ? ? ? 130 ARG A H 1 ATOM 1974 H HA . ARG A 1 130 ? 7.812 1.507 0.577 1.00 0.00 ? ? ? ? ? 130 ARG A HA 1 ATOM 1975 H HB2 . ARG A 1 130 ? 10.198 2.324 -1.096 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 1 ATOM 1976 H HB3 . ARG A 1 130 ? 9.274 3.586 -0.306 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 1 ATOM 1977 H HG2 . ARG A 1 130 ? 10.146 3.075 1.732 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 1 ATOM 1978 H HG3 . ARG A 1 130 ? 9.767 1.374 1.547 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 1 ATOM 1979 H HD2 . ARG A 1 130 ? 12.119 2.576 0.047 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 1 ATOM 1980 H HD3 . ARG A 1 130 ? 12.294 2.117 1.729 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 1 ATOM 1981 H HE . ARG A 1 130 ? 11.151 -0.133 0.630 1.00 0.00 ? ? ? ? ? 130 ARG A HE 1 ATOM 1982 H HH11 . ARG A 1 130 ? 13.939 1.815 -0.272 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 1 ATOM 1983 H HH12 . ARG A 1 130 ? 14.795 0.490 -0.987 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 1 ATOM 1984 H HH21 . ARG A 1 130 ? 12.280 -1.882 -0.314 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 1 ATOM 1985 H HH22 . ARG A 1 130 ? 13.845 -1.627 -1.011 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 1 ATOM 1986 N N . LEU A 1 131 ? 6.242 2.965 -0.725 1.00 0.00 ? ? ? ? ? 131 LEU A N 1 ATOM 1987 C CA . LEU A 1 131 ? 5.230 3.682 -1.482 1.00 0.00 ? ? ? ? ? 131 LEU A CA 1 ATOM 1988 C C . LEU A 1 131 ? 5.441 5.187 -1.309 1.00 0.00 ? ? ? ? ? 131 LEU A C 1 ATOM 1989 O O . LEU A 1 131 ? 6.139 5.618 -0.392 1.00 0.00 ? ? ? ? ? 131 LEU A O 1 ATOM 1990 C CB . LEU A 1 131 ? 3.830 3.208 -1.089 1.00 0.00 ? ? ? ? ? 131 LEU A CB 1 ATOM 1991 C CG . LEU A 1 131 ? 3.132 2.279 -2.085 1.00 0.00 ? ? ? ? ? 131 LEU A CG 1 ATOM 1992 C CD1 . LEU A 1 131 ? 2.234 1.274 -1.361 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 1 ATOM 1993 C CD2 . LEU A 1 131 ? 2.363 3.080 -3.137 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 1 ATOM 1994 H H . LEU A 1 131 ? 6.087 2.935 0.263 1.00 0.00 ? ? ? ? ? 131 LEU A H 1 ATOM 1995 H HA . LEU A 1 131 ? 5.372 3.432 -2.534 1.00 0.00 ? ? ? ? ? 131 LEU A HA 1 ATOM 1996 H HB2 . LEU A 1 131 ? 3.897 2.695 -0.130 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 1 ATOM 1997 H HB3 . LEU A 1 131 ? 3.200 4.084 -0.939 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 1 ATOM 1998 H HG . LEU A 1 131 ? 3.896 1.706 -2.611 1.00 0.00 ? ? ? ? ? 131 LEU A HG 1 ATOM 1999 H HD11 . LEU A 1 131 ? 1.229 1.315 -1.781 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 1 ATOM 2000 H HD12 . LEU A 1 131 ? 2.639 0.269 -1.484 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 1 ATOM 2001 H HD13 . LEU A 1 131 ? 2.194 1.521 -0.300 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 1 ATOM 2002 H HD21 . LEU A 1 131 ? 2.305 2.504 -4.061 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 1 ATOM 2003 H HD22 . LEU A 1 131 ? 1.357 3.286 -2.773 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 1 ATOM 2004 H HD23 . LEU A 1 131 ? 2.881 4.020 -3.327 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 1 ATOM 2005 N N . ARG A 1 132 ? 4.825 5.946 -2.204 1.00 0.00 ? ? ? ? ? 132 ARG A N 1 ATOM 2006 C CA . ARG A 1 132 ? 4.936 7.394 -2.161 1.00 0.00 ? ? ? ? ? 132 ARG A CA 1 ATOM 2007 C C . ARG A 1 132 ? 3.548 8.031 -2.073 1.00 0.00 ? ? ? ? ? 132 ARG A C 1 ATOM 2008 O O . ARG A 1 132 ? 2.554 7.416 -2.455 1.00 0.00 ? ? ? ? ? 132 ARG A O 1 ATOM 2009 C CB . ARG A 1 132 ? 5.657 7.928 -3.401 1.00 0.00 ? ? ? ? ? 132 ARG A CB 1 ATOM 2010 C CG . ARG A 1 132 ? 4.893 7.568 -4.676 1.00 0.00 ? ? ? ? ? 132 ARG A CG 1 ATOM 2011 C CD . ARG A 1 132 ? 4.252 8.810 -5.300 1.00 0.00 ? ? ? ? ? 132 ARG A CD 1 ATOM 2012 N NE . ARG A 1 132 ? 4.376 8.757 -6.774 1.00 0.00 ? ? ? ? ? 132 ARG A NE 1 ATOM 2013 C CZ . ARG A 1 132 ? 5.516 8.987 -7.440 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 1 ATOM 2014 N NH1 . ARG A 1 132 ? 6.636 9.287 -6.768 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 1 ATOM 2015 N NH2 . ARG A 1 132 ? 5.536 8.918 -8.778 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 1 ATOM 2016 H H . ARG A 1 132 ? 4.259 5.587 -2.946 1.00 0.00 ? ? ? ? ? 132 ARG A H 1 ATOM 2017 H HA . ARG A 1 132 ? 5.521 7.602 -1.265 1.00 0.00 ? ? ? ? ? 132 ARG A HA 1 ATOM 2018 H HB2 . ARG A 1 132 ? 5.761 9.010 -3.328 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 1 ATOM 2019 H HB3 . ARG A 1 132 ? 6.664 7.514 -3.447 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 1 ATOM 2020 H HG2 . ARG A 1 132 ? 5.572 7.106 -5.393 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 1 ATOM 2021 H HG3 . ARG A 1 132 ? 4.122 6.832 -4.448 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 1 ATOM 2022 H HD2 . ARG A 1 132 ? 3.201 8.867 -5.017 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 1 ATOM 2023 H HD3 . ARG A 1 132 ? 4.734 9.709 -4.918 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 1 ATOM 2024 H HE . ARG A 1 132 ? 3.559 8.537 -7.306 1.00 0.00 ? ? ? ? ? 132 ARG A HE 1 ATOM 2025 H HH11 . ARG A 1 132 ? 6.622 9.338 -5.770 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 1 ATOM 2026 H HH12 . ARG A 1 132 ? 7.487 9.458 -7.265 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 1 ATOM 2027 H HH21 . ARG A 1 132 ? 4.700 8.695 -9.279 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 1 ATOM 2028 H HH22 . ARG A 1 132 ? 6.386 9.090 -9.275 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 1 ATOM 2029 N N . CYS A 1 133 ? 3.525 9.255 -1.566 1.00 0.00 ? ? ? ? ? 133 CYS A N 1 ATOM 2030 C CA . CYS A 1 133 ? 2.275 9.982 -1.423 1.00 0.00 ? ? ? ? ? 133 CYS A CA 1 ATOM 2031 C C . CYS A 1 133 ? 2.256 11.113 -2.453 1.00 0.00 ? ? ? ? ? 133 CYS A C 1 ATOM 2032 O O . CYS A 1 133 ? 3.171 11.933 -2.496 1.00 0.00 ? ? ? ? ? 133 CYS A O 1 ATOM 2033 C CB . CYS A 1 133 ? 2.084 10.504 0.002 1.00 0.00 ? ? ? ? ? 133 CYS A CB 1 ATOM 2034 S SG . CYS A 1 133 ? 2.335 9.148 1.205 1.00 0.00 ? ? ? ? ? 133 CYS A SG 1 ATOM 2035 H H . CYS A 1 133 ? 4.338 9.748 -1.258 1.00 0.00 ? ? ? ? ? 133 CYS A H 1 ATOM 2036 H HA . CYS A 1 133 ? 1.474 9.268 -1.617 1.00 0.00 ? ? ? ? ? 133 CYS A HA 1 ATOM 2037 H HB2 . CYS A 1 133 ? 2.790 11.312 0.200 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 1 ATOM 2038 H HB3 . CYS A 1 133 ? 1.083 10.921 0.115 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 1 ATOM 2039 H HG . CYS A 1 133 ? 2.078 8.159 0.354 1.00 0.00 ? ? ? ? ? 133 CYS A HG 1 ATOM 2040 N N . HIS A 1 134 ? 1.203 11.121 -3.257 1.00 0.00 ? ? ? ? ? 134 HIS A N 1 ATOM 2041 C CA . HIS A 1 134 ? 1.053 12.138 -4.284 1.00 0.00 ? ? ? ? ? 134 HIS A CA 1 ATOM 2042 C C . HIS A 1 134 ? 0.242 13.311 -3.730 1.00 0.00 ? ? ? ? ? 134 HIS A C 1 ATOM 2043 O O . HIS A 1 134 ? -0.900 13.525 -4.131 1.00 0.00 ? ? ? ? ? 134 HIS A O 1 ATOM 2044 C CB . HIS A 1 134 ? 0.441 11.542 -5.554 1.00 0.00 ? ? ? ? ? 134 HIS A CB 1 ATOM 2045 C CG . HIS A 1 134 ? 1.220 11.846 -6.811 1.00 0.00 ? ? ? ? ? 134 HIS A CG 1 ATOM 2046 N ND1 . HIS A 1 134 ? 2.339 11.126 -7.193 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 1 ATOM 2047 C CD2 . HIS A 1 134 ? 1.029 12.797 -7.770 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 1 ATOM 2048 C CE1 . HIS A 1 134 ? 2.793 11.631 -8.330 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 1 ATOM 2049 N NE2 . HIS A 1 134 ? 1.980 12.667 -8.686 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 1 ATOM 2050 H H . HIS A 1 134 ? 0.462 10.450 -3.215 1.00 0.00 ? ? ? ? ? 134 HIS A H 1 ATOM 2051 H HA . HIS A 1 134 ? 2.057 12.484 -4.530 1.00 0.00 ? ? ? ? ? 134 HIS A HA 1 ATOM 2052 H HB2 . HIS A 1 134 ? 0.368 10.461 -5.436 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 1 ATOM 2053 H HB3 . HIS A 1 134 ? -0.575 11.920 -5.667 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 1 ATOM 2054 H HD1 . HIS A 1 134 ? 2.737 10.356 -6.694 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 1 ATOM 2055 H HD2 . HIS A 1 134 ? 0.230 13.539 -7.781 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 1 ATOM 2056 H HE1 . HIS A 1 134 ? 3.663 11.280 -8.885 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 1 ATOM 2057 N N . THR A 1 135 ? 0.866 14.040 -2.816 1.00 0.00 ? ? ? ? ? 135 THR A N 1 ATOM 2058 C CA . THR A 1 135 ? 0.216 15.186 -2.202 1.00 0.00 ? ? ? ? ? 135 THR A CA 1 ATOM 2059 C C . THR A 1 135 ? -0.611 15.948 -3.239 1.00 0.00 ? ? ? ? ? 135 THR A C 1 ATOM 2060 O O . THR A 1 135 ? -0.093 16.343 -4.282 1.00 0.00 ? ? ? ? ? 135 THR A O 1 ATOM 2061 C CB . THR A 1 135 ? 1.297 16.041 -1.538 1.00 0.00 ? ? ? ? ? 135 THR A CB 1 ATOM 2062 O OG1 . THR A 1 135 ? 2.168 16.394 -2.609 1.00 0.00 ? ? ? ? ? 135 THR A OG1 1 ATOM 2063 C CG2 . THR A 1 135 ? 2.183 15.233 -0.588 1.00 0.00 ? ? ? ? ? 135 THR A CG2 1 ATOM 2064 H H . THR A 1 135 ? 1.795 13.858 -2.494 1.00 0.00 ? ? ? ? ? 135 THR A H 1 ATOM 2065 H HA . THR A 1 135 ? -0.477 14.822 -1.444 1.00 0.00 ? ? ? ? ? 135 THR A HA 1 ATOM 2066 H HB . THR A 1 135 ? 0.856 16.897 -1.026 1.00 0.00 ? ? ? ? ? 135 THR A HB 1 ATOM 2067 H HG1 . THR A 1 135 ? 2.641 15.581 -2.947 1.00 0.00 ? ? ? ? ? 135 THR A HG1 1 ATOM 2068 H HG21 . THR A 1 135 ? 3.072 14.895 -1.120 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 1 ATOM 2069 H HG22 . THR A 1 135 ? 2.479 15.859 0.254 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 1 ATOM 2070 H HG23 . THR A 1 135 ? 1.629 14.369 -0.221 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 1 ATOM 2071 N N . VAL A 1 136 ? -1.882 16.132 -2.915 1.00 0.00 ? ? ? ? ? 136 VAL A N 1 ATOM 2072 C CA . VAL A 1 136 ? -2.786 16.841 -3.805 1.00 0.00 ? ? ? ? ? 136 VAL A CA 1 ATOM 2073 C C . VAL A 1 136 ? -2.682 18.344 -3.540 1.00 0.00 ? ? ? ? ? 136 VAL A C 1 ATOM 2074 O O . VAL A 1 136 ? -2.738 18.781 -2.392 1.00 0.00 ? ? ? ? ? 136 VAL A O 1 ATOM 2075 C CB . VAL A 1 136 ? -4.209 16.302 -3.643 1.00 0.00 ? ? ? ? ? 136 VAL A CB 1 ATOM 2076 C CG1 . VAL A 1 136 ? -4.276 14.815 -3.995 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 1 ATOM 2077 C CG2 . VAL A 1 136 ? -4.733 16.555 -2.227 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 1 ATOM 2078 H H . VAL A 1 136 ? -2.295 15.808 -2.064 1.00 0.00 ? ? ? ? ? 136 VAL A H 1 ATOM 2079 H HA . VAL A 1 136 ? -2.465 16.641 -4.827 1.00 0.00 ? ? ? ? ? 136 VAL A HA 1 ATOM 2080 H HB . VAL A 1 136 ? -4.853 16.840 -4.339 1.00 0.00 ? ? ? ? ? 136 VAL A HB 1 ATOM 2081 H HG11 . VAL A 1 136 ? -3.553 14.594 -4.780 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 1 ATOM 2082 H HG12 . VAL A 1 136 ? -4.044 14.221 -3.111 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 1 ATOM 2083 H HG13 . VAL A 1 136 ? -5.279 14.569 -4.345 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 1 ATOM 2084 H HG21 . VAL A 1 136 ? -3.957 17.038 -1.634 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 1 ATOM 2085 H HG22 . VAL A 1 136 ? -5.610 17.200 -2.274 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 1 ATOM 2086 H HG23 . VAL A 1 136 ? -5.005 15.605 -1.766 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 1 ATOM 2087 N N . GLU A 1 137 ? -2.532 19.094 -4.622 1.00 0.00 ? ? ? ? ? 137 GLU A N 1 ATOM 2088 C CA . GLU A 1 137 ? -2.420 20.539 -4.521 1.00 0.00 ? ? ? ? ? 137 GLU A CA 1 ATOM 2089 C C . GLU A 1 137 ? -2.767 21.193 -5.860 1.00 0.00 ? ? ? ? ? 137 GLU A C 1 ATOM 2090 O O . GLU A 1 137 ? -2.391 20.689 -6.917 1.00 0.00 ? ? ? ? ? 137 GLU A O 1 ATOM 2091 C CB . GLU A 1 137 ? -1.021 20.949 -4.056 1.00 0.00 ? ? ? ? ? 137 GLU A CB 1 ATOM 2092 C CG . GLU A 1 137 ? 0.059 20.258 -4.892 1.00 0.00 ? ? ? ? ? 137 GLU A CG 1 ATOM 2093 C CD . GLU A 1 137 ? 1.095 21.267 -5.391 1.00 0.00 ? ? ? ? ? 137 GLU A CD 1 ATOM 2094 O OE1 . GLU A 1 137 ? 2.278 20.872 -5.474 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 1 ATOM 2095 O OE2 . GLU A 1 137 ? 0.680 22.411 -5.678 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 1 ATOM 2096 H H . GLU A 1 137 ? -2.488 18.731 -5.553 1.00 0.00 ? ? ? ? ? 137 GLU A H 1 ATOM 2097 H HA . GLU A 1 137 ? -3.148 20.834 -3.765 1.00 0.00 ? ? ? ? ? 137 GLU A HA 1 ATOM 2098 H HB2 . GLU A 1 137 ? -0.910 22.030 -4.135 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 1 ATOM 2099 H HB3 . GLU A 1 137 ? -0.893 20.691 -3.005 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 1 ATOM 2100 H HG2 . GLU A 1 137 ? 0.551 19.491 -4.294 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 1 ATOM 2101 H HG3 . GLU A 1 137 ? -0.401 19.754 -5.741 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 1 ATOM 2102 N N . SER A 1 138 ? -3.479 22.307 -5.771 1.00 0.00 ? ? ? ? ? 138 SER A N 1 ATOM 2103 C CA . SER A 1 138 ? -3.881 23.035 -6.962 1.00 0.00 ? ? ? ? ? 138 SER A CA 1 ATOM 2104 C C . SER A 1 138 ? -4.398 22.061 -8.022 1.00 0.00 ? ? ? ? ? 138 SER A C 1 ATOM 2105 O O . SER A 1 138 ? -3.707 21.775 -8.998 1.00 0.00 ? ? ? ? ? 138 SER A O 1 ATOM 2106 C CB . SER A 1 138 ? -2.719 23.860 -7.522 1.00 0.00 ? ? ? ? ? 138 SER A CB 1 ATOM 2107 O OG . SER A 1 138 ? -2.912 25.257 -7.323 1.00 0.00 ? ? ? ? ? 138 SER A OG 1 ATOM 2108 H H . SER A 1 138 ? -3.781 22.710 -4.907 1.00 0.00 ? ? ? ? ? 138 SER A H 1 ATOM 2109 H HA . SER A 1 138 ? -4.677 23.705 -6.637 1.00 0.00 ? ? ? ? ? 138 SER A HA 1 ATOM 2110 H HB2 . SER A 1 138 ? -1.791 23.550 -7.041 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 1 ATOM 2111 H HB3 . SER A 1 138 ? -2.610 23.656 -8.587 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 1 ATOM 2112 H HG . SER A 1 138 ? -3.556 25.613 -8.001 1.00 0.00 ? ? ? ? ? 138 SER A HG 1 ATOM 2113 N N . SER A 1 139 ? -5.611 21.578 -7.794 1.00 0.00 ? ? ? ? ? 139 SER A N 1 ATOM 2114 C CA . SER A 1 139 ? -6.229 20.641 -8.717 1.00 0.00 ? ? ? ? ? 139 SER A CA 1 ATOM 2115 C C . SER A 1 139 ? -6.737 21.384 -9.955 1.00 0.00 ? ? ? ? ? 139 SER A C 1 ATOM 2116 O O . SER A 1 139 ? -7.770 22.049 -9.903 1.00 0.00 ? ? ? ? ? 139 SER A O 1 ATOM 2117 C CB . SER A 1 139 ? -7.376 19.882 -8.046 1.00 0.00 ? ? ? ? ? 139 SER A CB 1 ATOM 2118 O OG . SER A 1 139 ? -6.924 18.698 -7.396 1.00 0.00 ? ? ? ? ? 139 SER A OG 1 ATOM 2119 H H . SER A 1 139 ? -6.167 21.815 -6.998 1.00 0.00 ? ? ? ? ? 139 SER A H 1 ATOM 2120 H HA . SER A 1 139 ? -5.440 19.940 -8.989 1.00 0.00 ? ? ? ? ? 139 SER A HA 1 ATOM 2121 H HB2 . SER A 1 139 ? -7.864 20.532 -7.319 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 1 ATOM 2122 H HB3 . SER A 1 139 ? -8.125 19.622 -8.794 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 1 ATOM 2123 H HG . SER A 1 139 ? -7.196 18.711 -6.434 1.00 0.00 ? ? ? ? ? 139 SER A HG 1 ATOM 2124 N N . LYS A 1 140 ? -5.986 21.245 -11.038 1.00 0.00 ? ? ? ? ? 140 LYS A N 1 ATOM 2125 C CA . LYS A 1 140 ? -6.347 21.895 -12.286 1.00 0.00 ? ? ? ? ? 140 LYS A CA 1 ATOM 2126 C C . LYS A 1 140 ? -5.280 21.594 -13.340 1.00 0.00 ? ? ? ? ? 140 LYS A C 1 ATOM 2127 O O . LYS A 1 140 ? -4.108 21.419 -13.010 1.00 0.00 ? ? ? ? ? 140 LYS A O 1 ATOM 2128 C CB . LYS A 1 140 ? -6.586 23.390 -12.063 1.00 0.00 ? ? ? ? ? 140 LYS A CB 1 ATOM 2129 C CG . LYS A 1 140 ? -8.083 23.708 -12.039 1.00 0.00 ? ? ? ? ? 140 LYS A CG 1 ATOM 2130 C CD . LYS A 1 140 ? -8.396 24.795 -11.008 1.00 0.00 ? ? ? ? ? 140 LYS A CD 1 ATOM 2131 C CE . LYS A 1 140 ? -9.618 25.614 -11.429 1.00 0.00 ? ? ? ? ? 140 LYS A CE 1 ATOM 2132 N NZ . LYS A 1 140 ? -9.761 26.810 -10.569 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 1 ATOM 2133 H H . LYS A 1 140 ? -5.147 20.702 -11.071 1.00 0.00 ? ? ? ? ? 140 LYS A H 1 ATOM 2134 H HA . LYS A 1 140 ? -7.292 21.464 -12.618 1.00 0.00 ? ? ? ? ? 140 LYS A HA 1 ATOM 2135 H HB2 . LYS A 1 140 ? -6.130 23.699 -11.122 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 1 ATOM 2136 H HB3 . LYS A 1 140 ? -6.102 23.962 -12.854 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 1 ATOM 2137 H HG2 . LYS A 1 140 ? -8.404 24.036 -13.027 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 1 ATOM 2138 H HG3 . LYS A 1 140 ? -8.647 22.805 -11.803 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 1 ATOM 2139 H HD2 . LYS A 1 140 ? -8.577 24.337 -10.036 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 1 ATOM 2140 H HD3 . LYS A 1 140 ? -7.534 25.453 -10.895 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 1 ATOM 2141 H HE2 . LYS A 1 140 ? -9.518 25.917 -12.471 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 1 ATOM 2142 H HE3 . LYS A 1 140 ? -10.516 25.000 -11.360 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 1 ATOM 2143 H HZ1 . LYS A 1 140 ? -9.665 27.635 -11.127 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 1 ATOM 2144 H HZ2 . LYS A 1 140 ? -10.662 26.803 -10.136 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 1 ATOM 2145 H HZ3 . LYS A 1 140 ? -9.052 26.800 -9.863 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 1 ATOM 2146 N N . PRO A 1 141 ? -5.735 21.542 -14.621 1.00 0.00 ? ? ? ? ? 141 PRO A N 1 ATOM 2147 C CA . PRO A 1 141 ? -4.832 21.265 -15.725 1.00 0.00 ? ? ? ? ? 141 PRO A CA 1 ATOM 2148 C C . PRO A 1 141 ? -3.968 22.486 -16.046 1.00 0.00 ? ? ? ? ? 141 PRO A C 1 ATOM 2149 O O . PRO A 1 141 ? -4.030 23.022 -17.151 1.00 0.00 ? ? ? ? ? 141 PRO A O 1 ATOM 2150 C CB . PRO A 1 141 ? -5.735 20.857 -16.878 1.00 0.00 ? ? ? ? ? 141 PRO A CB 1 ATOM 2151 C CG . PRO A 1 141 ? -7.122 21.366 -16.522 1.00 0.00 ? ? ? ? ? 141 PRO A CG 1 ATOM 2152 C CD . PRO A 1 141 ? -7.116 21.744 -15.049 1.00 0.00 ? ? ? ? ? 141 PRO A CD 1 ATOM 2153 H HA . PRO A 1 141 ? -4.195 20.535 -15.478 1.00 0.00 ? ? ? ? ? 141 PRO A HA 1 ATOM 2154 H HB2 . PRO A 1 141 ? -5.390 21.290 -17.817 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 1 ATOM 2155 H HB3 . PRO A 1 141 ? -5.738 19.775 -17.008 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 1 ATOM 2156 H HG2 . PRO A 1 141 ? -7.382 22.228 -17.136 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 1 ATOM 2157 H HG3 . PRO A 1 141 ? -7.872 20.599 -16.715 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 1 ATOM 2158 H HD2 . PRO A 1 141 ? -7.428 22.779 -14.905 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 1 ATOM 2159 H HD3 . PRO A 1 141 ? -7.804 21.122 -14.477 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 1 ATOM 2160 N N . ASN A 1 142 ? -3.180 22.888 -15.059 1.00 0.00 ? ? ? ? ? 142 ASN A N 1 ATOM 2161 C CA . ASN A 1 142 ? -2.304 24.036 -15.222 1.00 0.00 ? ? ? ? ? 142 ASN A CA 1 ATOM 2162 C C . ASN A 1 142 ? -3.118 25.226 -15.732 1.00 0.00 ? ? ? ? ? 142 ASN A C 1 ATOM 2163 O O . ASN A 1 142 ? -3.266 25.411 -16.940 1.00 0.00 ? ? ? ? ? 142 ASN A O 1 ATOM 2164 C CB . ASN A 1 142 ? -1.201 23.746 -16.242 1.00 0.00 ? ? ? ? ? 142 ASN A CB 1 ATOM 2165 C CG . ASN A 1 142 ? 0.114 24.411 -15.832 1.00 0.00 ? ? ? ? ? 142 ASN A CG 1 ATOM 2166 O OD1 . ASN A 1 142 ? 0.307 24.818 -14.698 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 1 ATOM 2167 N ND2 . ASN A 1 142 ? 1.006 24.499 -16.815 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 1 ATOM 2168 H H . ASN A 1 142 ? -3.135 22.446 -14.163 1.00 0.00 ? ? ? ? ? 142 ASN A H 1 ATOM 2169 H HA . ASN A 1 142 ? -1.878 24.214 -14.235 1.00 0.00 ? ? ? ? ? 142 ASN A HA 1 ATOM 2170 H HB2 . ASN A 1 142 ? -1.056 22.669 -16.330 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 1 ATOM 2171 H HB3 . ASN A 1 142 ? -1.505 24.108 -17.225 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 1 ATOM 2172 H HD21 . ASN A 1 142 ? 0.784 24.146 -17.724 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 1 ATOM 2173 H HD22 . ASN A 1 142 ? 1.897 24.919 -16.646 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 1 ATOM 2174 N N . SER A 1 143 ? -3.627 26.003 -14.787 1.00 0.00 ? ? ? ? ? 143 SER A N 1 ATOM 2175 C CA . SER A 1 143 ? -4.423 27.170 -15.126 1.00 0.00 ? ? ? ? ? 143 SER A CA 1 ATOM 2176 C C . SER A 1 143 ? -5.685 26.743 -15.877 1.00 0.00 ? ? ? ? ? 143 SER A C 1 ATOM 2177 O O . SER A 1 143 ? -5.645 25.823 -16.692 1.00 0.00 ? ? ? ? ? 143 SER A O 1 ATOM 2178 C CB . SER A 1 143 ? -3.616 28.163 -15.965 1.00 0.00 ? ? ? ? ? 143 SER A CB 1 ATOM 2179 O OG . SER A 1 143 ? -4.305 29.398 -16.141 1.00 0.00 ? ? ? ? ? 143 SER A OG 1 ATOM 2180 H H . SER A 1 143 ? -3.502 25.846 -13.807 1.00 0.00 ? ? ? ? ? 143 SER A H 1 ATOM 2181 H HA . SER A 1 143 ? -4.682 27.629 -14.172 1.00 0.00 ? ? ? ? ? 143 SER A HA 1 ATOM 2182 H HB2 . SER A 1 143 ? -2.656 28.349 -15.484 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 1 ATOM 2183 H HB3 . SER A 1 143 ? -3.403 27.724 -16.940 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 1 ATOM 2184 H HG . SER A 1 143 ? -3.868 30.114 -15.598 1.00 0.00 ? ? ? ? ? 143 SER A HG 1 ATOM 2185 N N . LEU A 1 144 ? -6.776 27.431 -15.575 1.00 0.00 ? ? ? ? ? 144 LEU A N 1 ATOM 2186 C CA . LEU A 1 144 ? -8.048 27.134 -16.212 1.00 0.00 ? ? ? ? ? 144 LEU A CA 1 ATOM 2187 C C . LEU A 1 144 ? -8.325 25.633 -16.113 1.00 0.00 ? ? ? ? ? 144 LEU A C 1 ATOM 2188 O O . LEU A 1 144 ? -7.546 24.893 -15.514 1.00 0.00 ? ? ? ? ? 144 LEU A O 1 ATOM 2189 C CB . LEU A 1 144 ? -8.068 27.671 -17.645 1.00 0.00 ? ? ? ? ? 144 LEU A CB 1 ATOM 2190 C CG . LEU A 1 144 ? -9.372 28.334 -18.094 1.00 0.00 ? ? ? ? ? 144 LEU A CG 1 ATOM 2191 C CD1 . LEU A 1 144 ? -9.471 29.765 -17.563 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 1 ATOM 2192 C CD2 . LEU A 1 144 ? -9.520 28.276 -19.616 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 1 ATOM 2193 H H . LEU A 1 144 ? -6.800 28.178 -14.911 1.00 0.00 ? ? ? ? ? 144 LEU A H 1 ATOM 2194 H HA . LEU A 1 144 ? -8.823 27.665 -15.658 1.00 0.00 ? ? ? ? ? 144 LEU A HA 1 ATOM 2195 H HB2 . LEU A 1 144 ? -7.260 28.394 -17.752 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 1 ATOM 2196 H HB3 . LEU A 1 144 ? -7.851 26.846 -18.323 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 1 ATOM 2197 H HG . LEU A 1 144 ? -10.205 27.774 -17.669 1.00 0.00 ? ? ? ? ? 144 LEU A HG 1 ATOM 2198 H HD11 . LEU A 1 144 ? -9.090 30.458 -18.313 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 1 ATOM 2199 H HD12 . LEU A 1 144 ? -10.513 30.001 -17.346 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 1 ATOM 2200 H HD13 . LEU A 1 144 ? -8.880 29.856 -16.651 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 1 ATOM 2201 H HD21 . LEU A 1 144 ? -9.308 27.265 -19.964 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 1 ATOM 2202 H HD22 . LEU A 1 144 ? -10.538 28.549 -19.893 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 1 ATOM 2203 H HD23 . LEU A 1 144 ? -8.819 28.973 -20.076 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 1 ATOM 2204 N N . MET A 1 145 ? -9.436 25.228 -16.711 1.00 0.00 ? ? ? ? ? 145 MET A N 1 ATOM 2205 C CA . MET A 1 145 ? -9.825 23.828 -16.698 1.00 0.00 ? ? ? ? ? 145 MET A CA 1 ATOM 2206 C C . MET A 1 145 ? -10.127 23.330 -18.113 1.00 0.00 ? ? ? ? ? 145 MET A C 1 ATOM 2207 O O . MET A 1 145 ? -10.596 24.093 -18.956 1.00 0.00 ? ? ? ? ? 145 MET A O 1 ATOM 2208 C CB . MET A 1 145 ? -11.063 23.650 -15.818 1.00 0.00 ? ? ? ? ? 145 MET A CB 1 ATOM 2209 C CG . MET A 1 145 ? -10.846 22.545 -14.782 1.00 0.00 ? ? ? ? ? 145 MET A CG 1 ATOM 2210 S SD . MET A 1 145 ? -11.095 23.192 -13.138 1.00 0.00 ? ? ? ? ? 145 MET A SD 1 ATOM 2211 C CE . MET A 1 145 ? -10.983 21.683 -12.190 1.00 0.00 ? ? ? ? ? 145 MET A CE 1 ATOM 2212 H H . MET A 1 145 ? -10.063 25.836 -17.197 1.00 0.00 ? ? ? ? ? 145 MET A H 1 ATOM 2213 H HA . MET A 1 145 ? -8.968 23.290 -16.292 1.00 0.00 ? ? ? ? ? 145 MET A HA 1 ATOM 2214 H HB2 . MET A 1 145 ? -11.292 24.588 -15.312 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 1 ATOM 2215 H HB3 . MET A 1 145 ? -11.924 23.406 -16.440 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 1 ATOM 2216 H HG2 . MET A 1 145 ? -11.536 21.722 -14.966 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 1 ATOM 2217 H HG3 . MET A 1 145 ? -9.837 22.142 -14.874 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 1 ATOM 2218 H HE1 . MET A 1 145 ? -10.384 21.859 -11.297 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 1 ATOM 2219 H HE2 . MET A 1 145 ? -11.983 21.361 -11.900 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 1 ATOM 2220 H HE3 . MET A 1 145 ? -10.513 20.908 -12.796 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 1 ATOM 2221 N N . LEU A 1 146 ? -9.847 22.053 -18.329 1.00 0.00 ? ? ? ? ? 146 LEU A N 1 ATOM 2222 C CA . LEU A 1 146 ? -10.084 21.444 -19.627 1.00 0.00 ? ? ? ? ? 146 LEU A CA 1 ATOM 2223 C C . LEU A 1 146 ? -9.965 19.924 -19.502 1.00 0.00 ? ? ? ? ? 146 LEU A C 1 ATOM 2224 O O . LEU A 1 146 ? -8.867 19.396 -19.327 1.00 0.00 ? ? ? ? ? 146 LEU A O 1 ATOM 2225 C CB . LEU A 1 146 ? -9.154 22.049 -20.680 1.00 0.00 ? ? ? ? ? 146 LEU A CB 1 ATOM 2226 C CG . LEU A 1 146 ? -9.811 22.983 -21.698 1.00 0.00 ? ? ? ? ? 146 LEU A CG 1 ATOM 2227 C CD1 . LEU A 1 146 ? -8.814 24.025 -22.210 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 1 ATOM 2228 C CD2 . LEU A 1 146 ? -10.447 22.188 -22.841 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 1 ATOM 2229 H H . LEU A 1 146 ? -9.466 21.439 -17.637 1.00 0.00 ? ? ? ? ? 146 LEU A H 1 ATOM 2230 H HA . LEU A 1 146 ? -11.105 21.687 -19.921 1.00 0.00 ? ? ? ? ? 146 LEU A HA 1 ATOM 2231 H HB2 . LEU A 1 146 ? -8.366 22.601 -20.167 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 1 ATOM 2232 H HB3 . LEU A 1 146 ? -8.672 21.235 -21.222 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 1 ATOM 2233 H HG . LEU A 1 146 ? -10.613 23.525 -21.197 1.00 0.00 ? ? ? ? ? 146 LEU A HG 1 ATOM 2234 H HD11 . LEU A 1 146 ? -8.678 24.799 -21.455 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 1 ATOM 2235 H HD12 . LEU A 1 146 ? -7.858 23.543 -22.414 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 1 ATOM 2236 H HD13 . LEU A 1 146 ? -9.197 24.474 -23.127 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 1 ATOM 2237 H HD21 . LEU A 1 146 ? -11.503 22.025 -22.626 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 1 ATOM 2238 H HD22 . LEU A 1 146 ? -10.348 22.747 -23.771 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 1 ATOM 2239 H HD23 . LEU A 1 146 ? -9.943 21.227 -22.939 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 1 ATOM 2240 N N . SER A 1 147 ? -11.109 19.263 -19.596 1.00 0.00 ? ? ? ? ? 147 SER A N 1 ATOM 2241 C CA . SER A 1 147 ? -11.146 17.814 -19.496 1.00 0.00 ? ? ? ? ? 147 SER A CA 1 ATOM 2242 C C . SER A 1 147 ? -12.571 17.309 -19.734 1.00 0.00 ? ? ? ? ? 147 SER A C 1 ATOM 2243 O O . SER A 1 147 ? -13.516 17.791 -19.112 1.00 0.00 ? ? ? ? ? 147 SER A O 1 ATOM 2244 C CB . SER A 1 147 ? -10.638 17.343 -18.132 1.00 0.00 ? ? ? ? ? 147 SER A CB 1 ATOM 2245 O OG . SER A 1 147 ? -9.758 16.228 -18.246 1.00 0.00 ? ? ? ? ? 147 SER A OG 1 ATOM 2246 H H . SER A 1 147 ? -11.997 19.700 -19.739 1.00 0.00 ? ? ? ? ? 147 SER A H 1 ATOM 2247 H HA . SER A 1 147 ? -10.477 17.453 -20.277 1.00 0.00 ? ? ? ? ? 147 SER A HA 1 ATOM 2248 H HB2 . SER A 1 147 ? -10.121 18.164 -17.634 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 1 ATOM 2249 H HB3 . SER A 1 147 ? -11.486 17.073 -17.502 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 1 ATOM 2250 H HG . SER A 1 147 ? -8.916 16.503 -18.709 1.00 0.00 ? ? ? ? ? 147 SER A HG 1 ATOM 2251 N N . GLY A 1 148 ? -12.680 16.346 -20.637 1.00 0.00 ? ? ? ? ? 148 GLY A N 1 ATOM 2252 C CA . GLY A 1 148 ? -13.974 15.771 -20.966 1.00 0.00 ? ? ? ? ? 148 GLY A CA 1 ATOM 2253 C C . GLY A 1 148 ? -13.813 14.392 -21.609 1.00 0.00 ? ? ? ? ? 148 GLY A C 1 ATOM 2254 O O . GLY A 1 148 ? -13.624 14.286 -22.819 1.00 0.00 ? ? ? ? ? 148 GLY A O 1 ATOM 2255 H H . GLY A 1 148 ? -11.906 15.960 -21.139 1.00 0.00 ? ? ? ? ? 148 GLY A H 1 ATOM 2256 H HA2 . GLY A 1 148 ? -14.578 15.687 -20.063 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 1 ATOM 2257 H HA3 . GLY A 1 148 ? -14.508 16.434 -21.647 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 1 ATOM 2258 N N . PRO A 1 149 ? -13.898 13.343 -20.747 1.00 0.00 ? ? ? ? ? 149 PRO A N 1 ATOM 2259 C CA . PRO A 1 149 ? -13.764 11.975 -21.218 1.00 0.00 ? ? ? ? ? 149 PRO A CA 1 ATOM 2260 C C . PRO A 1 149 ? -15.029 11.521 -21.950 1.00 0.00 ? ? ? ? ? 149 PRO A C 1 ATOM 2261 O O . PRO A 1 149 ? -15.969 12.298 -22.113 1.00 0.00 ? ? ? ? ? 149 PRO A O 1 ATOM 2262 C CB . PRO A 1 149 ? -13.473 11.156 -19.971 1.00 0.00 ? ? ? ? ? 149 PRO A CB 1 ATOM 2263 C CG . PRO A 1 149 ? -13.912 12.015 -18.797 1.00 0.00 ? ? ? ? ? 149 PRO A CG 1 ATOM 2264 C CD . PRO A 1 149 ? -14.122 13.431 -19.307 1.00 0.00 ? ? ? ? ? 149 PRO A CD 1 ATOM 2265 H HA . PRO A 1 149 ? -13.023 11.909 -21.887 1.00 0.00 ? ? ? ? ? 149 PRO A HA 1 ATOM 2266 H HB2 . PRO A 1 149 ? -14.015 10.211 -19.989 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 1 ATOM 2267 H HB3 . PRO A 1 149 ? -12.412 10.913 -19.903 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 1 ATOM 2268 H HG2 . PRO A 1 149 ? -14.833 11.625 -18.363 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 1 ATOM 2269 H HG3 . PRO A 1 149 ? -13.158 12.000 -18.010 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 1 ATOM 2270 H HD2 . PRO A 1 149 ? -15.127 13.788 -19.084 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 1 ATOM 2271 H HD3 . PRO A 1 149 ? -13.425 14.128 -18.840 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 1 ATOM 2272 N N . SER A 1 150 ? -15.012 10.265 -22.370 1.00 0.00 ? ? ? ? ? 150 SER A N 1 ATOM 2273 C CA . SER A 1 150 ? -16.146 9.698 -23.080 1.00 0.00 ? ? ? ? ? 150 SER A CA 1 ATOM 2274 C C . SER A 1 150 ? -17.317 9.492 -22.117 1.00 0.00 ? ? ? ? ? 150 SER A C 1 ATOM 2275 O O . SER A 1 150 ? -17.339 8.524 -21.358 1.00 0.00 ? ? ? ? ? 150 SER A O 1 ATOM 2276 C CB . SER A 1 150 ? -15.771 8.375 -23.750 1.00 0.00 ? ? ? ? ? 150 SER A CB 1 ATOM 2277 O OG . SER A 1 150 ? -16.677 8.029 -24.794 1.00 0.00 ? ? ? ? ? 150 SER A OG 1 ATOM 2278 H H . SER A 1 150 ? -14.244 9.639 -22.233 1.00 0.00 ? ? ? ? ? 150 SER A H 1 ATOM 2279 H HA . SER A 1 150 ? -16.404 10.431 -23.844 1.00 0.00 ? ? ? ? ? 150 SER A HA 1 ATOM 2280 H HB2 . SER A 1 150 ? -14.762 8.447 -24.155 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 1 ATOM 2281 H HB3 . SER A 1 150 ? -15.759 7.581 -23.003 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 1 ATOM 2282 H HG . SER A 1 150 ? -16.232 8.137 -25.683 1.00 0.00 ? ? ? ? ? 150 SER A HG 1 ATOM 2283 N N . SER A 1 151 ? -18.262 10.419 -22.178 1.00 0.00 ? ? ? ? ? 151 SER A N 1 ATOM 2284 C CA . SER A 1 151 ? -19.433 10.351 -21.321 1.00 0.00 ? ? ? ? ? 151 SER A CA 1 ATOM 2285 C C . SER A 1 151 ? -20.680 10.060 -22.159 1.00 0.00 ? ? ? ? ? 151 SER A C 1 ATOM 2286 O O . SER A 1 151 ? -20.627 10.093 -23.388 1.00 0.00 ? ? ? ? ? 151 SER A O 1 ATOM 2287 C CB . SER A 1 151 ? -19.615 11.650 -20.533 1.00 0.00 ? ? ? ? ? 151 SER A CB 1 ATOM 2288 O OG . SER A 1 151 ? -19.417 11.458 -19.134 1.00 0.00 ? ? ? ? ? 151 SER A OG 1 ATOM 2289 H H . SER A 1 151 ? -18.237 11.203 -22.798 1.00 0.00 ? ? ? ? ? 151 SER A H 1 ATOM 2290 H HA . SER A 1 151 ? -19.238 9.531 -20.629 1.00 0.00 ? ? ? ? ? 151 SER A HA 1 ATOM 2291 H HB2 . SER A 1 151 ? -18.911 12.397 -20.899 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 1 ATOM 2292 H HB3 . SER A 1 151 ? -20.616 12.042 -20.707 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 1 ATOM 2293 H HG . SER A 1 151 ? -18.746 10.733 -18.980 1.00 0.00 ? ? ? ? ? 151 SER A HG 1 ATOM 2294 N N . GLY A 1 152 ? -21.771 9.782 -21.462 1.00 0.00 ? ? ? ? ? 152 GLY A N 1 ATOM 2295 C CA . GLY A 1 152 ? -23.029 9.486 -22.126 1.00 0.00 ? ? ? ? ? 152 GLY A CA 1 ATOM 2296 C C . GLY A 1 152 ? -23.663 8.215 -21.558 1.00 0.00 ? ? ? ? ? 152 GLY A C 1 ATOM 2297 O O . GLY A 1 152 ? -23.030 7.489 -20.794 1.00 0.00 ? ? ? ? ? 152 GLY A O 1 ATOM 2298 H H . GLY A 1 152 ? -21.805 9.758 -20.462 1.00 0.00 ? ? ? ? ? 152 GLY A H 1 ATOM 2299 H HA2 . GLY A 1 152 ? -23.715 10.325 -22.005 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 1 ATOM 2300 H HA3 . GLY A 1 152 ? -22.859 9.365 -23.196 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 1 ATOM 2301 N N . GLY A 1 1 ? -30.508 13.720 -7.637 1.00 0.00 ? ? ? ? ? 1 GLY A N 2 ATOM 2302 C CA . GLY A 1 1 ? -30.148 12.927 -8.800 1.00 0.00 ? ? ? ? ? 1 GLY A CA 2 ATOM 2303 C C . GLY A 1 1 ? -28.695 13.181 -9.208 1.00 0.00 ? ? ? ? ? 1 GLY A C 2 ATOM 2304 O O . GLY A 1 1 ? -28.396 14.177 -9.865 1.00 0.00 ? ? ? ? ? 1 GLY A O 2 ATOM 2305 H 1H . GLY A 1 1 ? -29.744 14.184 -7.189 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 2 ATOM 2306 H HA2 . GLY A 1 1 ? -30.288 11.868 -8.580 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 2 ATOM 2307 H HA3 . GLY A 1 1 ? -30.811 13.170 -9.630 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 2 ATOM 2308 N N . SER A 1 2 ? -27.831 12.263 -8.802 1.00 0.00 ? ? ? ? ? 2 SER A N 2 ATOM 2309 C CA . SER A 1 2 ? -26.417 12.375 -9.117 1.00 0.00 ? ? ? ? ? 2 SER A CA 2 ATOM 2310 C C . SER A 1 2 ? -25.967 11.167 -9.942 1.00 0.00 ? ? ? ? ? 2 SER A C 2 ATOM 2311 O O . SER A 1 2 ? -26.003 10.035 -9.462 1.00 0.00 ? ? ? ? ? 2 SER A O 2 ATOM 2312 C CB . SER A 1 2 ? -25.576 12.490 -7.844 1.00 0.00 ? ? ? ? ? 2 SER A CB 2 ATOM 2313 O OG . SER A 1 2 ? -24.466 13.367 -8.015 1.00 0.00 ? ? ? ? ? 2 SER A OG 2 ATOM 2314 H H . SER A 1 2 ? -28.082 11.455 -8.268 1.00 0.00 ? ? ? ? ? 2 SER A H 2 ATOM 2315 H HA . SER A 1 2 ? -26.323 13.292 -9.699 1.00 0.00 ? ? ? ? ? 2 SER A HA 2 ATOM 2316 H HB2 . SER A 1 2 ? -26.202 12.853 -7.028 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 2 ATOM 2317 H HB3 . SER A 1 2 ? -25.217 11.503 -7.556 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 2 ATOM 2318 H HG . SER A 1 2 ? -23.924 13.082 -8.806 1.00 0.00 ? ? ? ? ? 2 SER A HG 2 ATOM 2319 N N . SER A 1 3 ? -25.555 11.449 -11.169 1.00 0.00 ? ? ? ? ? 3 SER A N 2 ATOM 2320 C CA . SER A 1 3 ? -25.099 10.400 -12.065 1.00 0.00 ? ? ? ? ? 3 SER A CA 2 ATOM 2321 C C . SER A 1 3 ? -23.606 10.141 -11.851 1.00 0.00 ? ? ? ? ? 3 SER A C 2 ATOM 2322 O O . SER A 1 3 ? -23.208 9.025 -11.520 1.00 0.00 ? ? ? ? ? 3 SER A O 2 ATOM 2323 C CB . SER A 1 3 ? -25.369 10.767 -13.525 1.00 0.00 ? ? ? ? ? 3 SER A CB 2 ATOM 2324 O OG . SER A 1 3 ? -26.745 10.621 -13.867 1.00 0.00 ? ? ? ? ? 3 SER A OG 2 ATOM 2325 H H . SER A 1 3 ? -25.529 12.373 -11.552 1.00 0.00 ? ? ? ? ? 3 SER A H 2 ATOM 2326 H HA . SER A 1 3 ? -25.682 9.519 -11.798 1.00 0.00 ? ? ? ? ? 3 SER A HA 2 ATOM 2327 H HB2 . SER A 1 3 ? -25.059 11.796 -13.704 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 2 ATOM 2328 H HB3 . SER A 1 3 ? -24.765 10.134 -14.176 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 2 ATOM 2329 H HG . SER A 1 3 ? -27.263 11.414 -13.547 1.00 0.00 ? ? ? ? ? 3 SER A HG 2 ATOM 2330 N N . GLY A 1 4 ? -22.822 11.190 -12.048 1.00 0.00 ? ? ? ? ? 4 GLY A N 2 ATOM 2331 C CA . GLY A 1 4 ? -21.382 11.090 -11.880 1.00 0.00 ? ? ? ? ? 4 GLY A CA 2 ATOM 2332 C C . GLY A 1 4 ? -20.675 11.032 -13.235 1.00 0.00 ? ? ? ? ? 4 GLY A C 2 ATOM 2333 O O . GLY A 1 4 ? -21.053 11.739 -14.168 1.00 0.00 ? ? ? ? ? 4 GLY A O 2 ATOM 2334 H H . GLY A 1 4 ? -23.154 12.094 -12.316 1.00 0.00 ? ? ? ? ? 4 GLY A H 2 ATOM 2335 H HA2 . GLY A 1 4 ? -21.018 11.946 -11.312 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 2 ATOM 2336 H HA3 . GLY A 1 4 ? -21.141 10.198 -11.301 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 2 ATOM 2337 N N . SER A 1 5 ? -19.660 10.182 -13.302 1.00 0.00 ? ? ? ? ? 5 SER A N 2 ATOM 2338 C CA . SER A 1 5 ? -18.897 10.022 -14.528 1.00 0.00 ? ? ? ? ? 5 SER A CA 2 ATOM 2339 C C . SER A 1 5 ? -18.816 8.541 -14.905 1.00 0.00 ? ? ? ? ? 5 SER A C 2 ATOM 2340 O O . SER A 1 5 ? -18.609 7.688 -14.043 1.00 0.00 ? ? ? ? ? 5 SER A O 2 ATOM 2341 C CB . SER A 1 5 ? -17.492 10.610 -14.382 1.00 0.00 ? ? ? ? ? 5 SER A CB 2 ATOM 2342 O OG . SER A 1 5 ? -17.489 12.027 -14.527 1.00 0.00 ? ? ? ? ? 5 SER A OG 2 ATOM 2343 H H . SER A 1 5 ? -19.359 9.610 -12.539 1.00 0.00 ? ? ? ? ? 5 SER A H 2 ATOM 2344 H HA . SER A 1 5 ? -19.447 10.580 -15.285 1.00 0.00 ? ? ? ? ? 5 SER A HA 2 ATOM 2345 H HB2 . SER A 1 5 ? -17.087 10.344 -13.406 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 2 ATOM 2346 H HB3 . SER A 1 5 ? -16.835 10.167 -15.131 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 2 ATOM 2347 H HG . SER A 1 5 ? -16.733 12.422 -14.005 1.00 0.00 ? ? ? ? ? 5 SER A HG 2 ATOM 2348 N N . SER A 1 6 ? -18.985 8.281 -16.193 1.00 0.00 ? ? ? ? ? 6 SER A N 2 ATOM 2349 C CA . SER A 1 6 ? -18.934 6.919 -16.694 1.00 0.00 ? ? ? ? ? 6 SER A CA 2 ATOM 2350 C C . SER A 1 6 ? -17.504 6.568 -17.112 1.00 0.00 ? ? ? ? ? 6 SER A C 2 ATOM 2351 O O . SER A 1 6 ? -17.126 6.763 -18.266 1.00 0.00 ? ? ? ? ? 6 SER A O 2 ATOM 2352 C CB . SER A 1 6 ? -19.893 6.729 -17.872 1.00 0.00 ? ? ? ? ? 6 SER A CB 2 ATOM 2353 O OG . SER A 1 6 ? -21.180 6.290 -17.446 1.00 0.00 ? ? ? ? ? 6 SER A OG 2 ATOM 2354 H H . SER A 1 6 ? -19.154 8.981 -16.887 1.00 0.00 ? ? ? ? ? 6 SER A H 2 ATOM 2355 H HA . SER A 1 6 ? -19.254 6.292 -15.862 1.00 0.00 ? ? ? ? ? 6 SER A HA 2 ATOM 2356 H HB2 . SER A 1 6 ? -19.991 7.669 -18.414 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 2 ATOM 2357 H HB3 . SER A 1 6 ? -19.473 6.001 -18.567 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 2 ATOM 2358 H HG . SER A 1 6 ? -21.148 5.321 -17.201 1.00 0.00 ? ? ? ? ? 6 SER A HG 2 ATOM 2359 N N . GLY A 1 7 ? -16.750 6.057 -16.151 1.00 0.00 ? ? ? ? ? 7 GLY A N 2 ATOM 2360 C CA . GLY A 1 7 ? -15.370 5.677 -16.405 1.00 0.00 ? ? ? ? ? 7 GLY A CA 2 ATOM 2361 C C . GLY A 1 7 ? -14.639 5.362 -15.098 1.00 0.00 ? ? ? ? ? 7 GLY A C 2 ATOM 2362 O O . GLY A 1 7 ? -15.194 5.535 -14.014 1.00 0.00 ? ? ? ? ? 7 GLY A O 2 ATOM 2363 H H . GLY A 1 7 ? -17.065 5.901 -15.215 1.00 0.00 ? ? ? ? ? 7 GLY A H 2 ATOM 2364 H HA2 . GLY A 1 7 ? -15.343 4.806 -17.060 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 2 ATOM 2365 H HA3 . GLY A 1 7 ? -14.857 6.485 -16.927 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 2 ATOM 2366 N N . LYS A 1 8 ? -13.405 4.903 -15.244 1.00 0.00 ? ? ? ? ? 8 LYS A N 2 ATOM 2367 C CA . LYS A 1 8 ? -12.592 4.562 -14.089 1.00 0.00 ? ? ? ? ? 8 LYS A CA 2 ATOM 2368 C C . LYS A 1 8 ? -11.119 4.817 -14.414 1.00 0.00 ? ? ? ? ? 8 LYS A C 2 ATOM 2369 O O . LYS A 1 8 ? -10.530 4.116 -15.235 1.00 0.00 ? ? ? ? ? 8 LYS A O 2 ATOM 2370 C CB . LYS A 1 8 ? -12.882 3.130 -13.634 1.00 0.00 ? ? ? ? ? 8 LYS A CB 2 ATOM 2371 C CG . LYS A 1 8 ? -12.968 3.046 -12.109 1.00 0.00 ? ? ? ? ? 8 LYS A CG 2 ATOM 2372 C CD . LYS A 1 8 ? -14.371 3.409 -11.618 1.00 0.00 ? ? ? ? ? 8 LYS A CD 2 ATOM 2373 C CE . LYS A 1 8 ? -14.444 3.372 -10.090 1.00 0.00 ? ? ? ? ? 8 LYS A CE 2 ATOM 2374 N NZ . LYS A 1 8 ? -15.288 4.478 -9.585 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 2 ATOM 2375 H H . LYS A 1 8 ? -12.960 4.765 -16.129 1.00 0.00 ? ? ? ? ? 8 LYS A H 2 ATOM 2376 H HA . LYS A 1 8 ? -12.886 5.224 -13.275 1.00 0.00 ? ? ? ? ? 8 LYS A HA 2 ATOM 2377 H HB2 . LYS A 1 8 ? -13.818 2.787 -14.074 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 2 ATOM 2378 H HB3 . LYS A 1 8 ? -12.098 2.464 -13.995 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 2 ATOM 2379 H HG2 . LYS A 1 8 ? -12.714 2.038 -11.782 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 2 ATOM 2380 H HG3 . LYS A 1 8 ? -12.237 3.720 -11.662 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 2 ATOM 2381 H HD2 . LYS A 1 8 ? -14.638 4.404 -11.974 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 2 ATOM 2382 H HD3 . LYS A 1 8 ? -15.098 2.714 -12.038 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 2 ATOM 2383 H HE2 . LYS A 1 8 ? -14.852 2.416 -9.763 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 2 ATOM 2384 H HE3 . LYS A 1 8 ? -13.441 3.451 -9.670 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 2 ATOM 2385 H HZ1 . LYS A 1 8 ? -15.036 4.684 -8.639 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 2 ATOM 2386 H HZ2 . LYS A 1 8 ? -15.149 5.289 -10.152 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 2 ATOM 2387 H HZ3 . LYS A 1 8 ? -16.250 4.206 -9.621 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 2 ATOM 2388 N N . LYS A 1 9 ? -10.566 5.824 -13.753 1.00 0.00 ? ? ? ? ? 9 LYS A N 2 ATOM 2389 C CA . LYS A 1 9 ? -9.173 6.181 -13.961 1.00 0.00 ? ? ? ? ? 9 LYS A CA 2 ATOM 2390 C C . LYS A 1 9 ? -8.315 4.915 -13.920 1.00 0.00 ? ? ? ? ? 9 LYS A C 2 ATOM 2391 O O . LYS A 1 9 ? -8.700 3.919 -13.310 1.00 0.00 ? ? ? ? ? 9 LYS A O 2 ATOM 2392 C CB . LYS A 1 9 ? -8.738 7.251 -12.958 1.00 0.00 ? ? ? ? ? 9 LYS A CB 2 ATOM 2393 C CG . LYS A 1 9 ? -8.682 6.682 -11.539 1.00 0.00 ? ? ? ? ? 9 LYS A CG 2 ATOM 2394 C CD . LYS A 1 9 ? -9.899 7.123 -10.722 1.00 0.00 ? ? ? ? ? 9 LYS A CD 2 ATOM 2395 C CE . LYS A 1 9 ? -9.707 6.806 -9.238 1.00 0.00 ? ? ? ? ? 9 LYS A CE 2 ATOM 2396 N NZ . LYS A 1 9 ? -9.605 8.055 -8.450 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 2 ATOM 2397 H H . LYS A 1 9 ? -11.052 6.390 -13.087 1.00 0.00 ? ? ? ? ? 9 LYS A H 2 ATOM 2398 H HA . LYS A 1 9 ? -9.094 6.620 -14.956 1.00 0.00 ? ? ? ? ? 9 LYS A HA 2 ATOM 2399 H HB2 . LYS A 1 9 ? -7.759 7.640 -13.236 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 2 ATOM 2400 H HB3 . LYS A 1 9 ? -9.435 8.089 -12.990 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 2 ATOM 2401 H HG2 . LYS A 1 9 ? -8.644 5.593 -11.581 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 2 ATOM 2402 H HG3 . LYS A 1 9 ? -7.769 7.014 -11.046 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 2 ATOM 2403 H HD2 . LYS A 1 9 ? -10.059 8.193 -10.852 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 2 ATOM 2404 H HD3 . LYS A 1 9 ? -10.792 6.620 -11.093 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 2 ATOM 2405 H HE2 . LYS A 1 9 ? -10.543 6.209 -8.876 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 2 ATOM 2406 H HE3 . LYS A 1 9 ? -8.805 6.209 -9.101 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 2 ATOM 2407 H HZ1 . LYS A 1 9 ? -10.516 8.448 -8.329 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 2 ATOM 2408 H HZ2 . LYS A 1 9 ? -9.207 7.853 -7.555 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 2 ATOM 2409 H HZ3 . LYS A 1 9 ? -9.022 8.708 -8.934 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 2 ATOM 2410 N N . PRO A 1 10 ? -7.137 4.997 -14.595 1.00 0.00 ? ? ? ? ? 10 PRO A N 2 ATOM 2411 C CA . PRO A 1 10 ? -6.222 3.870 -14.642 1.00 0.00 ? ? ? ? ? 10 PRO A CA 2 ATOM 2412 C C . PRO A 1 10 ? -5.486 3.705 -13.310 1.00 0.00 ? ? ? ? ? 10 PRO A C 2 ATOM 2413 O O . PRO A 1 10 ? -5.465 4.623 -12.491 1.00 0.00 ? ? ? ? ? 10 PRO A O 2 ATOM 2414 C CB . PRO A 1 10 ? -5.287 4.169 -15.803 1.00 0.00 ? ? ? ? ? 10 PRO A CB 2 ATOM 2415 C CG . PRO A 1 10 ? -5.417 5.660 -16.068 1.00 0.00 ? ? ? ? ? 10 PRO A CG 2 ATOM 2416 C CD . PRO A 1 10 ? -6.648 6.160 -15.330 1.00 0.00 ? ? ? ? ? 10 PRO A CD 2 ATOM 2417 H HA . PRO A 1 10 ? -6.726 3.018 -14.782 1.00 0.00 ? ? ? ? ? 10 PRO A HA 2 ATOM 2418 H HB2 . PRO A 1 10 ? -4.259 3.904 -15.556 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 2 ATOM 2419 H HB3 . PRO A 1 10 ? -5.562 3.591 -16.685 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 2 ATOM 2420 H HG2 . PRO A 1 10 ? -4.526 6.188 -15.725 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 2 ATOM 2421 H HG3 . PRO A 1 10 ? -5.509 5.852 -17.137 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 2 ATOM 2422 H HD2 . PRO A 1 10 ? -6.400 6.979 -14.655 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 2 ATOM 2423 H HD3 . PRO A 1 10 ? -7.401 6.535 -16.023 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 2 ATOM 2424 N N . LEU A 1 11 ? -4.902 2.529 -13.134 1.00 0.00 ? ? ? ? ? 11 LEU A N 2 ATOM 2425 C CA . LEU A 1 11 ? -4.168 2.233 -11.916 1.00 0.00 ? ? ? ? ? 11 LEU A CA 2 ATOM 2426 C C . LEU A 1 11 ? -3.047 1.240 -12.230 1.00 0.00 ? ? ? ? ? 11 LEU A C 2 ATOM 2427 O O . LEU A 1 11 ? -3.195 0.387 -13.104 1.00 0.00 ? ? ? ? ? 11 LEU A O 2 ATOM 2428 C CB . LEU A 1 11 ? -5.121 1.757 -10.818 1.00 0.00 ? ? ? ? ? 11 LEU A CB 2 ATOM 2429 C CG . LEU A 1 11 ? -5.299 2.702 -9.628 1.00 0.00 ? ? ? ? ? 11 LEU A CG 2 ATOM 2430 C CD1 . LEU A 1 11 ? -6.782 2.927 -9.324 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 2 ATOM 2431 C CD2 . LEU A 1 11 ? -4.534 2.194 -8.405 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 2 ATOM 2432 H H . LEU A 1 11 ? -4.924 1.788 -13.805 1.00 0.00 ? ? ? ? ? 11 LEU A H 2 ATOM 2433 H HA . LEU A 1 11 ? -3.718 3.164 -11.571 1.00 0.00 ? ? ? ? ? 11 LEU A HA 2 ATOM 2434 H HB2 . LEU A 1 11 ? -6.099 1.580 -11.266 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 2 ATOM 2435 H HB3 . LEU A 1 11 ? -4.763 0.798 -10.444 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 2 ATOM 2436 H HG . LEU A 1 11 ? -4.875 3.670 -9.895 1.00 0.00 ? ? ? ? ? 11 LEU A HG 2 ATOM 2437 H HD11 . LEU A 1 11 ? -7.376 2.163 -9.825 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 2 ATOM 2438 H HD12 . LEU A 1 11 ? -6.945 2.866 -8.248 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 2 ATOM 2439 H HD13 . LEU A 1 11 ? -7.081 3.912 -9.682 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 2 ATOM 2440 H HD21 . LEU A 1 11 ? -3.478 2.088 -8.656 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 2 ATOM 2441 H HD22 . LEU A 1 11 ? -4.643 2.906 -7.587 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 2 ATOM 2442 H HD23 . LEU A 1 11 ? -4.934 1.227 -8.102 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 2 ATOM 2443 N N . SER A 1 12 ? -1.951 1.383 -11.500 1.00 0.00 ? ? ? ? ? 12 SER A N 2 ATOM 2444 C CA . SER A 1 12 ? -0.805 0.510 -11.690 1.00 0.00 ? ? ? ? ? 12 SER A CA 2 ATOM 2445 C C . SER A 1 12 ? -0.403 -0.122 -10.356 1.00 0.00 ? ? ? ? ? 12 SER A C 2 ATOM 2446 O O . SER A 1 12 ? -0.542 0.499 -9.303 1.00 0.00 ? ? ? ? ? 12 SER A O 2 ATOM 2447 C CB . SER A 1 12 ? 0.375 1.272 -12.293 1.00 0.00 ? ? ? ? ? 12 SER A CB 2 ATOM 2448 O OG . SER A 1 12 ? 0.114 1.687 -13.631 1.00 0.00 ? ? ? ? ? 12 SER A OG 2 ATOM 2449 H H . SER A 1 12 ? -1.838 2.080 -10.791 1.00 0.00 ? ? ? ? ? 12 SER A H 2 ATOM 2450 H HA . SER A 1 12 ? -1.139 -0.256 -12.390 1.00 0.00 ? ? ? ? ? 12 SER A HA 2 ATOM 2451 H HB2 . SER A 1 12 ? 0.595 2.146 -11.679 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 2 ATOM 2452 H HB3 . SER A 1 12 ? 1.263 0.640 -12.277 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 2 ATOM 2453 H HG . SER A 1 12 ? -0.804 2.078 -13.695 1.00 0.00 ? ? ? ? ? 12 SER A HG 2 ATOM 2454 N N . VAL A 1 13 ? 0.089 -1.350 -10.443 1.00 0.00 ? ? ? ? ? 13 VAL A N 2 ATOM 2455 C CA . VAL A 1 13 ? 0.513 -2.072 -9.256 1.00 0.00 ? ? ? ? ? 13 VAL A CA 2 ATOM 2456 C C . VAL A 1 13 ? 1.911 -2.649 -9.487 1.00 0.00 ? ? ? ? ? 13 VAL A C 2 ATOM 2457 O O . VAL A 1 13 ? 2.246 -3.045 -10.603 1.00 0.00 ? ? ? ? ? 13 VAL A O 2 ATOM 2458 C CB . VAL A 1 13 ? -0.523 -3.140 -8.895 1.00 0.00 ? ? ? ? ? 13 VAL A CB 2 ATOM 2459 C CG1 . VAL A 1 13 ? -1.901 -2.776 -9.450 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 2 ATOM 2460 C CG2 . VAL A 1 13 ? -0.081 -4.520 -9.386 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 2 ATOM 2461 H H . VAL A 1 13 ? 0.199 -1.848 -11.303 1.00 0.00 ? ? ? ? ? 13 VAL A H 2 ATOM 2462 H HA . VAL A 1 13 ? 0.560 -1.357 -8.435 1.00 0.00 ? ? ? ? ? 13 VAL A HA 2 ATOM 2463 H HB . VAL A 1 13 ? -0.599 -3.179 -7.809 1.00 0.00 ? ? ? ? ? 13 VAL A HB 2 ATOM 2464 H HG11 . VAL A 1 13 ? -2.666 -3.353 -8.931 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 2 ATOM 2465 H HG12 . VAL A 1 13 ? -2.084 -1.712 -9.300 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 2 ATOM 2466 H HG13 . VAL A 1 13 ? -1.935 -3.003 -10.516 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 2 ATOM 2467 H HG21 . VAL A 1 13 ? 0.515 -5.006 -8.613 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 2 ATOM 2468 H HG22 . VAL A 1 13 ? -0.960 -5.127 -9.603 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 2 ATOM 2469 H HG23 . VAL A 1 13 ? 0.517 -4.410 -10.290 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 2 ATOM 2470 N N . PHE A 1 14 ? 2.689 -2.679 -8.415 1.00 0.00 ? ? ? ? ? 14 PHE A N 2 ATOM 2471 C CA . PHE A 1 14 ? 4.043 -3.201 -8.488 1.00 0.00 ? ? ? ? ? 14 PHE A CA 2 ATOM 2472 C C . PHE A 1 14 ? 4.037 -4.728 -8.592 1.00 0.00 ? ? ? ? ? 14 PHE A C 2 ATOM 2473 O O . PHE A 1 14 ? 3.949 -5.423 -7.581 1.00 0.00 ? ? ? ? ? 14 PHE A O 2 ATOM 2474 C CB . PHE A 1 14 ? 4.749 -2.794 -7.193 1.00 0.00 ? ? ? ? ? 14 PHE A CB 2 ATOM 2475 C CG . PHE A 1 14 ? 5.999 -3.619 -6.880 1.00 0.00 ? ? ? ? ? 14 PHE A CG 2 ATOM 2476 C CD1 . PHE A 1 14 ? 5.973 -4.539 -5.879 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 2 ATOM 2477 C CD2 . PHE A 1 14 ? 7.136 -3.432 -7.602 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 2 ATOM 2478 C CE1 . PHE A 1 14 ? 7.133 -5.304 -5.588 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 2 ATOM 2479 C CE2 . PHE A 1 14 ? 8.296 -4.197 -7.311 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 2 ATOM 2480 C CZ . PHE A 1 14 ? 8.270 -5.117 -6.310 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 2 ATOM 2481 H H . PHE A 1 14 ? 2.408 -2.356 -7.512 1.00 0.00 ? ? ? ? ? 14 PHE A H 2 ATOM 2482 H HA . PHE A 1 14 ? 4.505 -2.780 -9.380 1.00 0.00 ? ? ? ? ? 14 PHE A HA 2 ATOM 2483 H HB2 . PHE A 1 14 ? 5.028 -1.742 -7.259 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 2 ATOM 2484 H HB3 . PHE A 1 14 ? 4.048 -2.886 -6.364 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 2 ATOM 2485 H HD1 . PHE A 1 14 ? 5.062 -4.689 -5.300 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 2 ATOM 2486 H HD2 . PHE A 1 14 ? 7.157 -2.694 -8.405 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 2 ATOM 2487 H HE1 . PHE A 1 14 ? 7.112 -6.042 -4.786 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 2 ATOM 2488 H HE2 . PHE A 1 14 ? 9.207 -4.047 -7.890 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 2 ATOM 2489 H HZ . PHE A 1 14 ? 9.160 -5.705 -6.087 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 2 ATOM 2490 N N . LYS A 1 15 ? 4.131 -5.205 -9.825 1.00 0.00 ? ? ? ? ? 15 LYS A N 2 ATOM 2491 C CA . LYS A 1 15 ? 4.138 -6.636 -10.075 1.00 0.00 ? ? ? ? ? 15 LYS A CA 2 ATOM 2492 C C . LYS A 1 15 ? 5.313 -7.274 -9.330 1.00 0.00 ? ? ? ? ? 15 LYS A C 2 ATOM 2493 O O . LYS A 1 15 ? 6.437 -7.284 -9.829 1.00 0.00 ? ? ? ? ? 15 LYS A O 2 ATOM 2494 C CB . LYS A 1 15 ? 4.137 -6.918 -11.579 1.00 0.00 ? ? ? ? ? 15 LYS A CB 2 ATOM 2495 C CG . LYS A 1 15 ? 2.721 -7.203 -12.082 1.00 0.00 ? ? ? ? ? 15 LYS A CG 2 ATOM 2496 C CD . LYS A 1 15 ? 1.846 -5.951 -11.998 1.00 0.00 ? ? ? ? ? 15 LYS A CD 2 ATOM 2497 C CE . LYS A 1 15 ? 0.384 -6.320 -11.741 1.00 0.00 ? ? ? ? ? 15 LYS A CE 2 ATOM 2498 N NZ . LYS A 1 15 ? -0.054 -7.383 -12.674 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 2 ATOM 2499 H H . LYS A 1 15 ? 4.202 -4.633 -10.642 1.00 0.00 ? ? ? ? ? 15 LYS A H 2 ATOM 2500 H HA . LYS A 1 15 ? 3.211 -7.043 -9.670 1.00 0.00 ? ? ? ? ? 15 LYS A HA 2 ATOM 2501 H HB2 . LYS A 1 15 ? 4.552 -6.063 -12.113 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 2 ATOM 2502 H HB3 . LYS A 1 15 ? 4.782 -7.770 -11.793 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 2 ATOM 2503 H HG2 . LYS A 1 15 ? 2.762 -7.554 -13.114 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 2 ATOM 2504 H HG3 . LYS A 1 15 ? 2.275 -8.003 -11.491 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 2 ATOM 2505 H HD2 . LYS A 1 15 ? 2.207 -5.304 -11.199 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 2 ATOM 2506 H HD3 . LYS A 1 15 ? 1.924 -5.385 -12.926 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 2 ATOM 2507 H HE2 . LYS A 1 15 ? 0.264 -6.659 -10.712 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 2 ATOM 2508 H HE3 . LYS A 1 15 ? -0.247 -5.439 -11.862 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 2 ATOM 2509 H HZ1 . LYS A 1 15 ? -1.017 -7.247 -12.906 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 2 ATOM 2510 H HZ2 . LYS A 1 15 ? 0.498 -7.343 -13.507 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 2 ATOM 2511 H HZ3 . LYS A 1 15 ? 0.061 -8.276 -12.240 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 2 ATOM 2512 N N . GLY A 1 16 ? 5.012 -7.791 -8.148 1.00 0.00 ? ? ? ? ? 16 GLY A N 2 ATOM 2513 C CA . GLY A 1 16 ? 6.029 -8.430 -7.330 1.00 0.00 ? ? ? ? ? 16 GLY A CA 2 ATOM 2514 C C . GLY A 1 16 ? 6.162 -9.913 -7.679 1.00 0.00 ? ? ? ? ? 16 GLY A C 2 ATOM 2515 O O . GLY A 1 16 ? 5.216 -10.526 -8.172 1.00 0.00 ? ? ? ? ? 16 GLY A O 2 ATOM 2516 H H . GLY A 1 16 ? 4.095 -7.779 -7.749 1.00 0.00 ? ? ? ? ? 16 GLY A H 2 ATOM 2517 H HA2 . GLY A 1 16 ? 6.986 -7.930 -7.478 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 2 ATOM 2518 H HA3 . GLY A 1 16 ? 5.773 -8.322 -6.276 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 2 ATOM 2519 N N . PRO A 1 17 ? 7.375 -10.462 -7.402 1.00 0.00 ? ? ? ? ? 17 PRO A N 2 ATOM 2520 C CA . PRO A 1 17 ? 7.644 -11.863 -7.681 1.00 0.00 ? ? ? ? ? 17 PRO A CA 2 ATOM 2521 C C . PRO A 1 17 ? 6.961 -12.768 -6.654 1.00 0.00 ? ? ? ? ? 17 PRO A C 2 ATOM 2522 O O . PRO A 1 17 ? 6.752 -13.953 -6.907 1.00 0.00 ? ? ? ? ? 17 PRO A O 2 ATOM 2523 C CB . PRO A 1 17 ? 9.159 -11.983 -7.664 1.00 0.00 ? ? ? ? ? 17 PRO A CB 2 ATOM 2524 C CG . PRO A 1 17 ? 9.666 -10.758 -6.922 1.00 0.00 ? ? ? ? ? 17 PRO A CG 2 ATOM 2525 C CD . PRO A 1 17 ? 8.518 -9.767 -6.817 1.00 0.00 ? ? ? ? ? 17 PRO A CD 2 ATOM 2526 H HA . PRO A 1 17 ? 7.261 -12.119 -8.569 1.00 0.00 ? ? ? ? ? 17 PRO A HA 2 ATOM 2527 H HB2 . PRO A 1 17 ? 9.472 -12.900 -7.165 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 2 ATOM 2528 H HB3 . PRO A 1 17 ? 9.559 -12.019 -8.678 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 2 ATOM 2529 H HG2 . PRO A 1 17 ? 10.024 -11.034 -5.930 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 2 ATOM 2530 H HG3 . PRO A 1 17 ? 10.508 -10.312 -7.452 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 2 ATOM 2531 H HD2 . PRO A 1 17 ? 8.326 -9.492 -5.780 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 2 ATOM 2532 H HD3 . PRO A 1 17 ? 8.739 -8.846 -7.356 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 2 ATOM 2533 N N . LEU A 1 18 ? 6.631 -12.174 -5.516 1.00 0.00 ? ? ? ? ? 18 LEU A N 2 ATOM 2534 C CA . LEU A 1 18 ? 5.976 -12.912 -4.450 1.00 0.00 ? ? ? ? ? 18 LEU A CA 2 ATOM 2535 C C . LEU A 1 18 ? 4.585 -12.322 -4.207 1.00 0.00 ? ? ? ? ? 18 LEU A C 2 ATOM 2536 O O . LEU A 1 18 ? 3.581 -12.902 -4.616 1.00 0.00 ? ? ? ? ? 18 LEU A O 2 ATOM 2537 C CB . LEU A 1 18 ? 6.857 -12.943 -3.200 1.00 0.00 ? ? ? ? ? 18 LEU A CB 2 ATOM 2538 C CG . LEU A 1 18 ? 8.366 -13.012 -3.445 1.00 0.00 ? ? ? ? ? 18 LEU A CG 2 ATOM 2539 C CD1 . LEU A 1 18 ? 9.143 -12.808 -2.142 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 2 ATOM 2540 C CD2 . LEU A 1 18 ? 8.749 -14.320 -4.141 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 2 ATOM 2541 H H . LEU A 1 18 ? 6.804 -11.209 -5.318 1.00 0.00 ? ? ? ? ? 18 LEU A H 2 ATOM 2542 H HA . LEU A 1 18 ? 5.860 -13.942 -4.788 1.00 0.00 ? ? ? ? ? 18 LEU A HA 2 ATOM 2543 H HB2 . LEU A 1 18 ? 6.646 -12.053 -2.608 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 2 ATOM 2544 H HB3 . LEU A 1 18 ? 6.567 -13.803 -2.596 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 2 ATOM 2545 H HG . LEU A 1 18 ? 8.641 -12.198 -4.115 1.00 0.00 ? ? ? ? ? 18 LEU A HG 2 ATOM 2546 H HD11 . LEU A 1 18 ? 8.766 -11.923 -1.630 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 2 ATOM 2547 H HD12 . LEU A 1 18 ? 9.015 -13.681 -1.502 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 2 ATOM 2548 H HD13 . LEU A 1 18 ? 10.201 -12.674 -2.368 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 2 ATOM 2549 H HD21 . LEU A 1 18 ? 8.693 -15.142 -3.427 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 2 ATOM 2550 H HD22 . LEU A 1 18 ? 8.061 -14.507 -4.966 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 2 ATOM 2551 H HD23 . LEU A 1 18 ? 9.766 -14.242 -4.526 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 2 ATOM 2552 N N . LEU A 1 19 ? 4.571 -11.176 -3.542 1.00 0.00 ? ? ? ? ? 19 LEU A N 2 ATOM 2553 C CA . LEU A 1 19 ? 3.321 -10.501 -3.240 1.00 0.00 ? ? ? ? ? 19 LEU A CA 2 ATOM 2554 C C . LEU A 1 19 ? 3.254 -9.187 -4.019 1.00 0.00 ? ? ? ? ? 19 LEU A C 2 ATOM 2555 O O . LEU A 1 19 ? 4.227 -8.435 -4.059 1.00 0.00 ? ? ? ? ? 19 LEU A O 2 ATOM 2556 C CB . LEU A 1 19 ? 3.156 -10.329 -1.728 1.00 0.00 ? ? ? ? ? 19 LEU A CB 2 ATOM 2557 C CG . LEU A 1 19 ? 1.726 -10.424 -1.194 1.00 0.00 ? ? ? ? ? 19 LEU A CG 2 ATOM 2558 C CD1 . LEU A 1 19 ? 0.719 -9.921 -2.230 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 2 ATOM 2559 C CD2 . LEU A 1 19 ? 1.408 -11.847 -0.729 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 2 ATOM 2560 H H . LEU A 1 19 ? 5.393 -10.711 -3.212 1.00 0.00 ? ? ? ? ? 19 LEU A H 2 ATOM 2561 H HA . LEU A 1 19 ? 2.511 -11.146 -3.580 1.00 0.00 ? ? ? ? ? 19 LEU A HA 2 ATOM 2562 H HB2 . LEU A 1 19 ? 3.761 -11.086 -1.228 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 2 ATOM 2563 H HB3 . LEU A 1 19 ? 3.564 -9.358 -1.447 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 2 ATOM 2564 H HG . LEU A 1 19 ? 1.643 -9.774 -0.322 1.00 0.00 ? ? ? ? ? 19 LEU A HG 2 ATOM 2565 H HD11 . LEU A 1 19 ? -0.268 -9.850 -1.773 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 2 ATOM 2566 H HD12 . LEU A 1 19 ? 1.026 -8.938 -2.587 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 2 ATOM 2567 H HD13 . LEU A 1 19 ? 0.682 -10.617 -3.068 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 2 ATOM 2568 H HD21 . LEU A 1 19 ? 2.034 -12.555 -1.272 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 2 ATOM 2569 H HD22 . LEU A 1 19 ? 1.605 -11.932 0.340 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 2 ATOM 2570 H HD23 . LEU A 1 19 ? 0.358 -12.066 -0.924 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 2 ATOM 2571 N N . HIS A 1 20 ? 2.097 -8.950 -4.620 1.00 0.00 ? ? ? ? ? 20 HIS A N 2 ATOM 2572 C CA . HIS A 1 20 ? 1.891 -7.739 -5.396 1.00 0.00 ? ? ? ? ? 20 HIS A CA 2 ATOM 2573 C C . HIS A 1 20 ? 1.582 -6.572 -4.455 1.00 0.00 ? ? ? ? ? 20 HIS A C 2 ATOM 2574 O O . HIS A 1 20 ? 1.111 -6.779 -3.338 1.00 0.00 ? ? ? ? ? 20 HIS A O 2 ATOM 2575 C CB . HIS A 1 20 ? 0.807 -7.950 -6.455 1.00 0.00 ? ? ? ? ? 20 HIS A CB 2 ATOM 2576 C CG . HIS A 1 20 ? 1.301 -8.619 -7.715 1.00 0.00 ? ? ? ? ? 20 HIS A CG 2 ATOM 2577 N ND1 . HIS A 1 20 ? 0.603 -8.577 -8.909 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 2 ATOM 2578 C CD2 . HIS A 1 20 ? 2.431 -9.346 -7.954 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 2 ATOM 2579 C CE1 . HIS A 1 20 ? 1.291 -9.252 -9.819 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 2 ATOM 2580 N NE2 . HIS A 1 20 ? 2.422 -9.728 -9.225 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 2 ATOM 2581 H H . HIS A 1 20 ? 1.311 -9.567 -4.582 1.00 0.00 ? ? ? ? ? 20 HIS A H 2 ATOM 2582 H HA . HIS A 1 20 ? 2.828 -7.537 -5.915 1.00 0.00 ? ? ? ? ? 20 HIS A HA 2 ATOM 2583 H HB2 . HIS A 1 20 ? 0.007 -8.553 -6.025 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 2 ATOM 2584 H HB3 . HIS A 1 20 ? 0.374 -6.984 -6.714 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 2 ATOM 2585 H HD1 . HIS A 1 20 ? -0.271 -8.116 -9.060 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 2 ATOM 2586 H HD2 . HIS A 1 20 ? 3.208 -9.574 -7.225 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 2 ATOM 2587 H HE1 . HIS A 1 20 ? 1.002 -9.400 -10.860 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 2 ATOM 2588 N N . ILE A 1 21 ? 1.860 -5.372 -4.942 1.00 0.00 ? ? ? ? ? 21 ILE A N 2 ATOM 2589 C CA . ILE A 1 21 ? 1.618 -4.172 -4.159 1.00 0.00 ? ? ? ? ? 21 ILE A CA 2 ATOM 2590 C C . ILE A 1 21 ? 0.778 -3.193 -4.980 1.00 0.00 ? ? ? ? ? 21 ILE A C 2 ATOM 2591 O O . ILE A 1 21 ? 1.105 -2.901 -6.129 1.00 0.00 ? ? ? ? ? 21 ILE A O 2 ATOM 2592 C CB . ILE A 1 21 ? 2.938 -3.582 -3.660 1.00 0.00 ? ? ? ? ? 21 ILE A CB 2 ATOM 2593 C CG1 . ILE A 1 21 ? 3.870 -4.680 -3.144 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 2 ATOM 2594 C CG2 . ILE A 1 21 ? 2.692 -2.498 -2.609 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 2 ATOM 2595 C CD1 . ILE A 1 21 ? 3.662 -4.917 -1.647 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 2 ATOM 2596 H H . ILE A 1 21 ? 2.244 -5.212 -5.852 1.00 0.00 ? ? ? ? ? 21 ILE A H 2 ATOM 2597 H HA . ILE A 1 21 ? 1.044 -4.467 -3.280 1.00 0.00 ? ? ? ? ? 21 ILE A HA 2 ATOM 2598 H HB . ILE A 1 21 ? 3.439 -3.105 -4.503 1.00 0.00 ? ? ? ? ? 21 ILE A HB 2 ATOM 2599 H HG12 . ILE A 1 21 ? 3.686 -5.605 -3.691 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 2 ATOM 2600 H HG13 . ILE A 1 21 ? 4.907 -4.400 -3.331 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 2 ATOM 2601 H HG21 . ILE A 1 21 ? 1.758 -2.705 -2.086 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 2 ATOM 2602 H HG22 . ILE A 1 21 ? 3.515 -2.492 -1.894 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 2 ATOM 2603 H HG23 . ILE A 1 21 ? 2.628 -1.526 -3.097 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 2 ATOM 2604 H HD11 . ILE A 1 21 ? 3.717 -5.985 -1.437 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 2 ATOM 2605 H HD12 . ILE A 1 21 ? 4.438 -4.396 -1.086 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 2 ATOM 2606 H HD13 . ILE A 1 21 ? 2.684 -4.539 -1.352 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 2 ATOM 2607 N N . SER A 1 22 ? -0.290 -2.713 -4.359 1.00 0.00 ? ? ? ? ? 22 SER A N 2 ATOM 2608 C CA . SER A 1 22 ? -1.179 -1.772 -5.019 1.00 0.00 ? ? ? ? ? 22 SER A CA 2 ATOM 2609 C C . SER A 1 22 ? -1.626 -0.693 -4.031 1.00 0.00 ? ? ? ? ? 22 SER A C 2 ATOM 2610 O O . SER A 1 22 ? -2.088 -1.003 -2.934 1.00 0.00 ? ? ? ? ? 22 SER A O 2 ATOM 2611 C CB . SER A 1 22 ? -2.397 -2.487 -5.609 1.00 0.00 ? ? ? ? ? 22 SER A CB 2 ATOM 2612 O OG . SER A 1 22 ? -2.969 -1.760 -6.693 1.00 0.00 ? ? ? ? ? 22 SER A OG 2 ATOM 2613 H H . SER A 1 22 ? -0.549 -2.956 -3.425 1.00 0.00 ? ? ? ? ? 22 SER A H 2 ATOM 2614 H HA . SER A 1 22 ? -0.590 -1.334 -5.824 1.00 0.00 ? ? ? ? ? 22 SER A HA 2 ATOM 2615 H HB2 . SER A 1 22 ? -2.103 -3.479 -5.954 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 2 ATOM 2616 H HB3 . SER A 1 22 ? -3.147 -2.629 -4.831 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 2 ATOM 2617 H HG . SER A 1 22 ? -2.246 -1.388 -7.275 1.00 0.00 ? ? ? ? ? 22 SER A HG 2 ATOM 2618 N N . PRO A 1 23 ? -1.467 0.586 -4.466 1.00 0.00 ? ? ? ? ? 23 PRO A N 2 ATOM 2619 C CA . PRO A 1 23 ? -0.911 0.866 -5.779 1.00 0.00 ? ? ? ? ? 23 PRO A CA 2 ATOM 2620 C C . PRO A 1 23 ? 0.601 0.636 -5.795 1.00 0.00 ? ? ? ? ? 23 PRO A C 2 ATOM 2621 O O . PRO A 1 23 ? 1.182 0.232 -4.788 1.00 0.00 ? ? ? ? ? 23 PRO A O 2 ATOM 2622 C CB . PRO A 1 23 ? -1.296 2.307 -6.070 1.00 0.00 ? ? ? ? ? 23 PRO A CB 2 ATOM 2623 C CG . PRO A 1 23 ? -1.647 2.924 -4.726 1.00 0.00 ? ? ? ? ? 23 PRO A CG 2 ATOM 2624 C CD . PRO A 1 23 ? -1.811 1.794 -3.723 1.00 0.00 ? ? ? ? ? 23 PRO A CD 2 ATOM 2625 H HA . PRO A 1 23 ? -1.290 0.237 -6.458 1.00 0.00 ? ? ? ? ? 23 PRO A HA 2 ATOM 2626 H HB2 . PRO A 1 23 ? -0.474 2.843 -6.543 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 2 ATOM 2627 H HB3 . PRO A 1 23 ? -2.143 2.355 -6.755 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 2 ATOM 2628 H HG2 . PRO A 1 23 ? -0.863 3.610 -4.404 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 2 ATOM 2629 H HG3 . PRO A 1 23 ? -2.566 3.505 -4.801 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 2 ATOM 2630 H HD2 . PRO A 1 23 ? -1.156 1.930 -2.862 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 2 ATOM 2631 H HD3 . PRO A 1 23 ? -2.831 1.748 -3.342 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 2 ATOM 2632 N N . ALA A 1 24 ? 1.196 0.904 -6.948 1.00 0.00 ? ? ? ? ? 24 ALA A N 2 ATOM 2633 C CA . ALA A 1 24 ? 2.630 0.732 -7.108 1.00 0.00 ? ? ? ? ? 24 ALA A CA 2 ATOM 2634 C C . ALA A 1 24 ? 3.362 1.643 -6.121 1.00 0.00 ? ? ? ? ? 24 ALA A C 2 ATOM 2635 O O . ALA A 1 24 ? 3.668 1.234 -5.002 1.00 0.00 ? ? ? ? ? 24 ALA A O 2 ATOM 2636 C CB . ALA A 1 24 ? 3.020 1.013 -8.560 1.00 0.00 ? ? ? ? ? 24 ALA A CB 2 ATOM 2637 H H . ALA A 1 24 ? 0.717 1.232 -7.762 1.00 0.00 ? ? ? ? ? 24 ALA A H 2 ATOM 2638 H HA . ALA A 1 24 ? 2.868 -0.307 -6.876 1.00 0.00 ? ? ? ? ? 24 ALA A HA 2 ATOM 2639 H HB1 . ALA A 1 24 ? 3.275 0.077 -9.056 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 2 ATOM 2640 H HB2 . ALA A 1 24 ? 2.182 1.481 -9.077 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 2 ATOM 2641 H HB3 . ALA A 1 24 ? 3.880 1.682 -8.583 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 2 ATOM 2642 N N . GLU A 1 25 ? 3.622 2.862 -6.571 1.00 0.00 ? ? ? ? ? 25 GLU A N 2 ATOM 2643 C CA . GLU A 1 25 ? 4.312 3.835 -5.741 1.00 0.00 ? ? ? ? ? 25 GLU A CA 2 ATOM 2644 C C . GLU A 1 25 ? 3.623 5.198 -5.836 1.00 0.00 ? ? ? ? ? 25 GLU A C 2 ATOM 2645 O O . GLU A 1 25 ? 4.218 6.166 -6.307 1.00 0.00 ? ? ? ? ? 25 GLU A O 2 ATOM 2646 C CB . GLU A 1 25 ? 5.788 3.938 -6.130 1.00 0.00 ? ? ? ? ? 25 GLU A CB 2 ATOM 2647 C CG . GLU A 1 25 ? 6.625 2.893 -5.390 1.00 0.00 ? ? ? ? ? 25 GLU A CG 2 ATOM 2648 C CD . GLU A 1 25 ? 8.113 3.247 -5.439 1.00 0.00 ? ? ? ? ? 25 GLU A CD 2 ATOM 2649 O OE1 . GLU A 1 25 ? 8.775 2.782 -6.392 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 2 ATOM 2650 O OE2 . GLU A 1 25 ? 8.554 3.973 -4.523 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 2 ATOM 2651 H H . GLU A 1 25 ? 3.369 3.187 -7.482 1.00 0.00 ? ? ? ? ? 25 GLU A H 2 ATOM 2652 H HA . GLU A 1 25 ? 4.237 3.452 -4.723 1.00 0.00 ? ? ? ? ? 25 GLU A HA 2 ATOM 2653 H HB2 . GLU A 1 25 ? 5.895 3.799 -7.206 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 2 ATOM 2654 H HB3 . GLU A 1 25 ? 6.160 4.937 -5.900 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 2 ATOM 2655 H HG2 . GLU A 1 25 ? 6.297 2.828 -4.352 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 2 ATOM 2656 H HG3 . GLU A 1 25 ? 6.466 1.911 -5.836 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 2 ATOM 2657 N N . GLU A 1 26 ? 2.379 5.229 -5.382 1.00 0.00 ? ? ? ? ? 26 GLU A N 2 ATOM 2658 C CA . GLU A 1 26 ? 1.603 6.457 -5.410 1.00 0.00 ? ? ? ? ? 26 GLU A CA 2 ATOM 2659 C C . GLU A 1 26 ? 0.397 6.345 -4.475 1.00 0.00 ? ? ? ? ? 26 GLU A C 2 ATOM 2660 O O . GLU A 1 26 ? -0.594 5.698 -4.809 1.00 0.00 ? ? ? ? ? 26 GLU A O 2 ATOM 2661 C CB . GLU A 1 26 ? 1.161 6.794 -6.836 1.00 0.00 ? ? ? ? ? 26 GLU A CB 2 ATOM 2662 C CG . GLU A 1 26 ? 0.386 5.632 -7.459 1.00 0.00 ? ? ? ? ? 26 GLU A CG 2 ATOM 2663 C CD . GLU A 1 26 ? 1.027 5.188 -8.775 1.00 0.00 ? ? ? ? ? 26 GLU A CD 2 ATOM 2664 O OE1 . GLU A 1 26 ? 0.254 4.913 -9.718 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 2 ATOM 2665 O OE2 . GLU A 1 26 ? 2.275 5.133 -8.808 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 2 ATOM 2666 H H . GLU A 1 26 ? 1.903 4.437 -5.001 1.00 0.00 ? ? ? ? ? 26 GLU A H 2 ATOM 2667 H HA . GLU A 1 26 ? 2.278 7.235 -5.052 1.00 0.00 ? ? ? ? ? 26 GLU A HA 2 ATOM 2668 H HB2 . GLU A 1 26 ? 0.538 7.688 -6.825 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 2 ATOM 2669 H HB3 . GLU A 1 26 ? 2.035 7.022 -7.447 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 2 ATOM 2670 H HG2 . GLU A 1 26 ? 0.358 4.794 -6.762 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 2 ATOM 2671 H HG3 . GLU A 1 26 ? -0.647 5.933 -7.636 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 2 ATOM 2672 N N . LEU A 1 27 ? 0.522 6.984 -3.321 1.00 0.00 ? ? ? ? ? 27 LEU A N 2 ATOM 2673 C CA . LEU A 1 27 ? -0.545 6.964 -2.335 1.00 0.00 ? ? ? ? ? 27 LEU A CA 2 ATOM 2674 C C . LEU A 1 27 ? -1.323 8.280 -2.405 1.00 0.00 ? ? ? ? ? 27 LEU A C 2 ATOM 2675 O O . LEU A 1 27 ? -0.738 9.357 -2.299 1.00 0.00 ? ? ? ? ? 27 LEU A O 2 ATOM 2676 C CB . LEU A 1 27 ? 0.015 6.654 -0.946 1.00 0.00 ? ? ? ? ? 27 LEU A CB 2 ATOM 2677 C CG . LEU A 1 27 ? 0.039 5.177 -0.547 1.00 0.00 ? ? ? ? ? 27 LEU A CG 2 ATOM 2678 C CD1 . LEU A 1 27 ? 0.502 5.008 0.902 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 2 ATOM 2679 C CD2 . LEU A 1 27 ? -1.321 4.520 -0.794 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 2 ATOM 2680 H H . LEU A 1 27 ? 1.332 7.508 -3.057 1.00 0.00 ? ? ? ? ? 27 LEU A H 2 ATOM 2681 H HA . LEU A 1 27 ? -1.219 6.150 -2.600 1.00 0.00 ? ? ? ? ? 27 LEU A HA 2 ATOM 2682 H HB2 . LEU A 1 27 ? 1.033 7.040 -0.891 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 2 ATOM 2683 H HB3 . LEU A 1 27 ? -0.573 7.200 -0.208 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 2 ATOM 2684 H HG . LEU A 1 27 ? 0.764 4.664 -1.178 1.00 0.00 ? ? ? ? ? 27 LEU A HG 2 ATOM 2685 H HD11 . LEU A 1 27 ? 1.544 5.315 0.988 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 2 ATOM 2686 H HD12 . LEU A 1 27 ? -0.115 5.626 1.555 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 2 ATOM 2687 H HD13 . LEU A 1 27 ? 0.405 3.962 1.194 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 2 ATOM 2688 H HD21 . LEU A 1 27 ? -2.062 5.290 -1.012 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 2 ATOM 2689 H HD22 . LEU A 1 27 ? -1.246 3.838 -1.641 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 2 ATOM 2690 H HD23 . LEU A 1 27 ? -1.624 3.966 0.094 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 2 ATOM 2691 N N . TYR A 1 28 ? -2.629 8.149 -2.583 1.00 0.00 ? ? ? ? ? 28 TYR A N 2 ATOM 2692 C CA . TYR A 1 28 ? -3.493 9.315 -2.668 1.00 0.00 ? ? ? ? ? 28 TYR A CA 2 ATOM 2693 C C . TYR A 1 28 ? -4.283 9.508 -1.371 1.00 0.00 ? ? ? ? ? 28 TYR A C 2 ATOM 2694 O O . TYR A 1 28 ? -5.374 8.960 -1.218 1.00 0.00 ? ? ? ? ? 28 TYR A O 2 ATOM 2695 C CB . TYR A 1 28 ? -4.471 9.032 -3.809 1.00 0.00 ? ? ? ? ? 28 TYR A CB 2 ATOM 2696 C CG . TYR A 1 28 ? -3.799 8.586 -5.109 1.00 0.00 ? ? ? ? ? 28 TYR A CG 2 ATOM 2697 C CD1 . TYR A 1 28 ? -3.651 9.479 -6.151 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 2 ATOM 2698 C CD2 . TYR A 1 28 ? -3.339 7.291 -5.240 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 2 ATOM 2699 C CE1 . TYR A 1 28 ? -3.018 9.060 -7.375 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 2 ATOM 2700 C CE2 . TYR A 1 28 ? -2.706 6.872 -6.463 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 2 ATOM 2701 C CZ . TYR A 1 28 ? -2.577 7.777 -7.470 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 2 ATOM 2702 O OH . TYR A 1 28 ? -1.979 7.380 -8.626 1.00 0.00 ? ? ? ? ? 28 TYR A OH 2 ATOM 2703 H H . TYR A 1 28 ? -3.097 7.269 -2.668 1.00 0.00 ? ? ? ? ? 28 TYR A H 2 ATOM 2704 H HA . TYR A 1 28 ? -2.863 10.188 -2.834 1.00 0.00 ? ? ? ? ? 28 TYR A HA 2 ATOM 2705 H HB2 . TYR A 1 28 ? -5.172 8.259 -3.491 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 2 ATOM 2706 H HB3 . TYR A 1 28 ? -5.056 9.931 -4.005 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 2 ATOM 2707 H HD1 . TYR A 1 28 ? -4.014 10.502 -6.048 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 2 ATOM 2708 H HD2 . TYR A 1 28 ? -3.456 6.586 -4.417 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 2 ATOM 2709 H HE1 . TYR A 1 28 ? -2.895 9.755 -8.205 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 2 ATOM 2710 H HE2 . TYR A 1 28 ? -2.339 5.852 -6.580 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 2 ATOM 2711 H HH . TYR A 1 28 ? -1.144 7.910 -8.778 1.00 0.00 ? ? ? ? ? 28 TYR A HH 2 ATOM 2712 N N . PHE A 1 29 ? -3.701 10.287 -0.472 1.00 0.00 ? ? ? ? ? 29 PHE A N 2 ATOM 2713 C CA . PHE A 1 29 ? -4.336 10.559 0.806 1.00 0.00 ? ? ? ? ? 29 PHE A CA 2 ATOM 2714 C C . PHE A 1 29 ? -5.296 11.746 0.700 1.00 0.00 ? ? ? ? ? 29 PHE A C 2 ATOM 2715 O O . PHE A 1 29 ? -4.919 12.881 0.985 1.00 0.00 ? ? ? ? ? 29 PHE A O 2 ATOM 2716 C CB . PHE A 1 29 ? -3.222 10.907 1.795 1.00 0.00 ? ? ? ? ? 29 PHE A CB 2 ATOM 2717 C CG . PHE A 1 29 ? -2.499 9.688 2.373 1.00 0.00 ? ? ? ? ? 29 PHE A CG 2 ATOM 2718 C CD1 . PHE A 1 29 ? -1.320 9.278 1.834 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 2 ATOM 2719 C CD2 . PHE A 1 29 ? -3.037 9.015 3.425 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 2 ATOM 2720 C CE1 . PHE A 1 29 ? -0.649 8.147 2.370 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 2 ATOM 2721 C CE2 . PHE A 1 29 ? -2.366 7.884 3.961 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 2 ATOM 2722 C CZ . PHE A 1 29 ? -1.187 7.474 3.422 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 2 ATOM 2723 H H . PHE A 1 29 ? -2.813 10.728 -0.605 1.00 0.00 ? ? ? ? ? 29 PHE A H 2 ATOM 2724 H HA . PHE A 1 29 ? -4.895 9.666 1.086 1.00 0.00 ? ? ? ? ? 29 PHE A HA 2 ATOM 2725 H HB2 . PHE A 1 29 ? -2.493 11.545 1.295 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 2 ATOM 2726 H HB3 . PHE A 1 29 ? -3.645 11.488 2.614 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 2 ATOM 2727 H HD1 . PHE A 1 29 ? -0.889 9.818 0.990 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 2 ATOM 2728 H HD2 . PHE A 1 29 ? -3.982 9.344 3.857 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 2 ATOM 2729 H HE1 . PHE A 1 29 ? 0.296 7.818 1.938 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 2 ATOM 2730 H HE2 . PHE A 1 29 ? -2.797 7.344 4.805 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 2 ATOM 2731 H HZ . PHE A 1 29 ? -0.672 6.605 3.834 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 2 ATOM 2732 N N . GLY A 1 30 ? -6.518 11.442 0.288 1.00 0.00 ? ? ? ? ? 30 GLY A N 2 ATOM 2733 C CA . GLY A 1 30 ? -7.535 12.469 0.141 1.00 0.00 ? ? ? ? ? 30 GLY A CA 2 ATOM 2734 C C . GLY A 1 30 ? -8.480 12.143 -1.018 1.00 0.00 ? ? ? ? ? 30 GLY A C 2 ATOM 2735 O O . GLY A 1 30 ? -8.351 12.705 -2.105 1.00 0.00 ? ? ? ? ? 30 GLY A O 2 ATOM 2736 H H . GLY A 1 30 ? -6.817 10.515 0.059 1.00 0.00 ? ? ? ? ? 30 GLY A H 2 ATOM 2737 H HA2 . GLY A 1 30 ? -8.106 12.557 1.065 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 2 ATOM 2738 H HA3 . GLY A 1 30 ? -7.060 13.434 -0.033 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 2 ATOM 2739 N N . SER A 1 31 ? -9.407 11.237 -0.747 1.00 0.00 ? ? ? ? ? 31 SER A N 2 ATOM 2740 C CA . SER A 1 31 ? -10.372 10.829 -1.754 1.00 0.00 ? ? ? ? ? 31 SER A CA 2 ATOM 2741 C C . SER A 1 31 ? -11.227 12.027 -2.174 1.00 0.00 ? ? ? ? ? 31 SER A C 2 ATOM 2742 O O . SER A 1 31 ? -11.254 13.046 -1.486 1.00 0.00 ? ? ? ? ? 31 SER A O 2 ATOM 2743 C CB . SER A 1 31 ? -11.262 9.697 -1.238 1.00 0.00 ? ? ? ? ? 31 SER A CB 2 ATOM 2744 O OG . SER A 1 31 ? -12.083 9.151 -2.267 1.00 0.00 ? ? ? ? ? 31 SER A OG 2 ATOM 2745 H H . SER A 1 31 ? -9.505 10.784 0.139 1.00 0.00 ? ? ? ? ? 31 SER A H 2 ATOM 2746 H HA . SER A 1 31 ? -9.779 10.470 -2.594 1.00 0.00 ? ? ? ? ? 31 SER A HA 2 ATOM 2747 H HB2 . SER A 1 31 ? -10.638 8.909 -0.816 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 2 ATOM 2748 H HB3 . SER A 1 31 ? -11.892 10.070 -0.430 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 2 ATOM 2749 H HG . SER A 1 31 ? -12.195 8.167 -2.130 1.00 0.00 ? ? ? ? ? 31 SER A HG 2 ATOM 2750 N N . ILE A 1 32 ? -11.905 11.863 -3.300 1.00 0.00 ? ? ? ? ? 32 ILE A N 2 ATOM 2751 C CA . ILE A 1 32 ? -12.759 12.918 -3.820 1.00 0.00 ? ? ? ? ? 32 ILE A CA 2 ATOM 2752 C C . ILE A 1 32 ? -13.499 13.587 -2.660 1.00 0.00 ? ? ? ? ? 32 ILE A C 2 ATOM 2753 O O . ILE A 1 32 ? -13.804 12.941 -1.658 1.00 0.00 ? ? ? ? ? 32 ILE A O 2 ATOM 2754 C CB . ILE A 1 32 ? -13.686 12.371 -4.907 1.00 0.00 ? ? ? ? ? 32 ILE A CB 2 ATOM 2755 C CG1 . ILE A 1 32 ? -12.902 12.027 -6.175 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 2 ATOM 2756 C CG2 . ILE A 1 32 ? -14.834 13.342 -5.188 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 2 ATOM 2757 C CD1 . ILE A 1 32 ? -12.886 10.516 -6.417 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 2 ATOM 2758 H H . ILE A 1 32 ? -11.878 11.031 -3.854 1.00 0.00 ? ? ? ? ? 32 ILE A H 2 ATOM 2759 H HA . ILE A 1 32 ? -12.113 13.659 -4.291 1.00 0.00 ? ? ? ? ? 32 ILE A HA 2 ATOM 2760 H HB . ILE A 1 32 ? -14.130 11.444 -4.542 1.00 0.00 ? ? ? ? ? 32 ILE A HB 2 ATOM 2761 H HG12 . ILE A 1 32 ? -13.349 12.532 -7.031 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 2 ATOM 2762 H HG13 . ILE A 1 32 ? -11.880 12.395 -6.085 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 2 ATOM 2763 H HG21 . ILE A 1 32 ? -15.379 13.538 -4.265 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 2 ATOM 2764 H HG22 . ILE A 1 32 ? -14.432 14.277 -5.578 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 2 ATOM 2765 H HG23 . ILE A 1 32 ? -15.509 12.903 -5.923 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 2 ATOM 2766 H HD11 . ILE A 1 32 ? -12.354 10.023 -5.604 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 2 ATOM 2767 H HD12 . ILE A 1 32 ? -13.910 10.145 -6.459 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 2 ATOM 2768 H HD13 . ILE A 1 32 ? -12.384 10.305 -7.361 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 2 ATOM 2769 N N . GLU A 1 33 ? -13.766 14.873 -2.833 1.00 0.00 ? ? ? ? ? 33 GLU A N 2 ATOM 2770 C CA . GLU A 1 33 ? -14.465 15.637 -1.813 1.00 0.00 ? ? ? ? ? 33 GLU A CA 2 ATOM 2771 C C . GLU A 1 33 ? -13.526 15.945 -0.645 1.00 0.00 ? ? ? ? ? 33 GLU A C 2 ATOM 2772 O O . GLU A 1 33 ? -12.308 15.842 -0.780 1.00 0.00 ? ? ? ? ? 33 GLU A O 2 ATOM 2773 C CB . GLU A 1 33 ? -15.713 14.894 -1.332 1.00 0.00 ? ? ? ? ? 33 GLU A CB 2 ATOM 2774 C CG . GLU A 1 33 ? -16.979 15.700 -1.630 1.00 0.00 ? ? ? ? ? 33 GLU A CG 2 ATOM 2775 C CD . GLU A 1 33 ? -18.192 14.779 -1.782 1.00 0.00 ? ? ? ? ? 33 GLU A CD 2 ATOM 2776 O OE1 . GLU A 1 33 ? -19.202 15.054 -1.099 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 2 ATOM 2777 O OE2 . GLU A 1 33 ? -18.081 13.822 -2.578 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 2 ATOM 2778 H H . GLU A 1 33 ? -13.515 15.391 -3.651 1.00 0.00 ? ? ? ? ? 33 GLU A H 2 ATOM 2779 H HA . GLU A 1 33 ? -14.766 16.564 -2.301 1.00 0.00 ? ? ? ? ? 33 GLU A HA 2 ATOM 2780 H HB2 . GLU A 1 33 ? -15.773 13.922 -1.820 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 2 ATOM 2781 H HB3 . GLU A 1 33 ? -15.640 14.709 -0.260 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 2 ATOM 2782 H HG2 . GLU A 1 33 ? -17.158 16.413 -0.826 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 2 ATOM 2783 H HG3 . GLU A 1 33 ? -16.840 16.278 -2.544 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 2 ATOM 2784 N N . SER A 1 34 ? -14.129 16.318 0.474 1.00 0.00 ? ? ? ? ? 34 SER A N 2 ATOM 2785 C CA . SER A 1 34 ? -13.362 16.643 1.665 1.00 0.00 ? ? ? ? ? 34 SER A CA 2 ATOM 2786 C C . SER A 1 34 ? -13.785 15.738 2.823 1.00 0.00 ? ? ? ? ? 34 SER A C 2 ATOM 2787 O O . SER A 1 34 ? -13.724 16.140 3.984 1.00 0.00 ? ? ? ? ? 34 SER A O 2 ATOM 2788 C CB . SER A 1 34 ? -13.536 18.114 2.048 1.00 0.00 ? ? ? ? ? 34 SER A CB 2 ATOM 2789 O OG . SER A 1 34 ? -12.810 18.981 1.183 1.00 0.00 ? ? ? ? ? 34 SER A OG 2 ATOM 2790 H H . SER A 1 34 ? -15.120 16.400 0.575 1.00 0.00 ? ? ? ? ? 34 SER A H 2 ATOM 2791 H HA . SER A 1 34 ? -12.321 16.459 1.397 1.00 0.00 ? ? ? ? ? 34 SER A HA 2 ATOM 2792 H HB2 . SER A 1 34 ? -14.595 18.373 2.017 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 2 ATOM 2793 H HB3 . SER A 1 34 ? -13.202 18.263 3.075 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 2 ATOM 2794 H HG . SER A 1 34 ? -13.274 19.864 1.115 1.00 0.00 ? ? ? ? ? 34 SER A HG 2 ATOM 2795 N N . GLY A 1 35 ? -14.206 14.533 2.468 1.00 0.00 ? ? ? ? ? 35 GLY A N 2 ATOM 2796 C CA . GLY A 1 35 ? -14.640 13.568 3.463 1.00 0.00 ? ? ? ? ? 35 GLY A CA 2 ATOM 2797 C C . GLY A 1 35 ? -13.895 12.241 3.303 1.00 0.00 ? ? ? ? ? 35 GLY A C 2 ATOM 2798 O O . GLY A 1 35 ? -14.041 11.562 2.288 1.00 0.00 ? ? ? ? ? 35 GLY A O 2 ATOM 2799 H H . GLY A 1 35 ? -14.253 14.214 1.521 1.00 0.00 ? ? ? ? ? 35 GLY A H 2 ATOM 2800 H HA2 . GLY A 1 35 ? -14.466 13.968 4.462 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 2 ATOM 2801 H HA3 . GLY A 1 35 ? -15.713 13.400 3.369 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 2 ATOM 2802 N N . GLU A 1 36 ? -13.111 11.912 4.319 1.00 0.00 ? ? ? ? ? 36 GLU A N 2 ATOM 2803 C CA . GLU A 1 36 ? -12.342 10.680 4.303 1.00 0.00 ? ? ? ? ? 36 GLU A CA 2 ATOM 2804 C C . GLU A 1 36 ? -11.093 10.844 3.435 1.00 0.00 ? ? ? ? ? 36 GLU A C 2 ATOM 2805 O O . GLU A 1 36 ? -11.185 11.261 2.282 1.00 0.00 ? ? ? ? ? 36 GLU A O 2 ATOM 2806 C CB . GLU A 1 36 ? -13.197 9.507 3.818 1.00 0.00 ? ? ? ? ? 36 GLU A CB 2 ATOM 2807 C CG . GLU A 1 36 ? -12.906 8.243 4.630 1.00 0.00 ? ? ? ? ? 36 GLU A CG 2 ATOM 2808 C CD . GLU A 1 36 ? -13.333 6.989 3.864 1.00 0.00 ? ? ? ? ? 36 GLU A CD 2 ATOM 2809 O OE1 . GLU A 1 36 ? -13.067 6.952 2.644 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 2 ATOM 2810 O OE2 . GLU A 1 36 ? -13.916 6.097 4.517 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 2 ATOM 2811 H H . GLU A 1 36 ? -12.997 12.471 5.141 1.00 0.00 ? ? ? ? ? 36 GLU A H 2 ATOM 2812 H HA . GLU A 1 36 ? -12.053 10.505 5.340 1.00 0.00 ? ? ? ? ? 36 GLU A HA 2 ATOM 2813 H HB2 . GLU A 1 36 ? -14.253 9.763 3.902 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 2 ATOM 2814 H HB3 . GLU A 1 36 ? -12.998 9.319 2.763 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 2 ATOM 2815 H HG2 . GLU A 1 36 ? -11.841 8.190 4.857 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 2 ATOM 2816 H HG3 . GLU A 1 36 ? -13.434 8.289 5.583 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 2 ATOM 2817 N N . LYS A 1 37 ? -9.954 10.508 4.024 1.00 0.00 ? ? ? ? ? 37 LYS A N 2 ATOM 2818 C CA . LYS A 1 37 ? -8.688 10.613 3.318 1.00 0.00 ? ? ? ? ? 37 LYS A CA 2 ATOM 2819 C C . LYS A 1 37 ? -7.792 9.437 3.711 1.00 0.00 ? ? ? ? ? 37 LYS A C 2 ATOM 2820 O O . LYS A 1 37 ? -6.653 9.634 4.134 1.00 0.00 ? ? ? ? ? 37 LYS A O 2 ATOM 2821 C CB . LYS A 1 37 ? -8.051 11.982 3.564 1.00 0.00 ? ? ? ? ? 37 LYS A CB 2 ATOM 2822 C CG . LYS A 1 37 ? -9.067 13.106 3.355 1.00 0.00 ? ? ? ? ? 37 LYS A CG 2 ATOM 2823 C CD . LYS A 1 37 ? -8.365 14.448 3.140 1.00 0.00 ? ? ? ? ? 37 LYS A CD 2 ATOM 2824 C CE . LYS A 1 37 ? -9.116 15.579 3.845 1.00 0.00 ? ? ? ? ? 37 LYS A CE 2 ATOM 2825 N NZ . LYS A 1 37 ? -8.948 16.851 3.107 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 2 ATOM 2826 H H . LYS A 1 37 ? -9.889 10.170 4.962 1.00 0.00 ? ? ? ? ? 37 LYS A H 2 ATOM 2827 H HA . LYS A 1 37 ? -8.902 10.543 2.252 1.00 0.00 ? ? ? ? ? 37 LYS A HA 2 ATOM 2828 H HB2 . LYS A 1 37 ? -7.656 12.027 4.579 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 2 ATOM 2829 H HB3 . LYS A 1 37 ? -7.206 12.120 2.888 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 2 ATOM 2830 H HG2 . LYS A 1 37 ? -9.695 12.878 2.494 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 2 ATOM 2831 H HG3 . LYS A 1 37 ? -9.726 13.171 4.221 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 2 ATOM 2832 H HD2 . LYS A 1 37 ? -7.344 14.393 3.519 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 2 ATOM 2833 H HD3 . LYS A 1 37 ? -8.297 14.660 2.073 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 2 ATOM 2834 H HE2 . LYS A 1 37 ? -10.175 15.331 3.916 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 2 ATOM 2835 H HE3 . LYS A 1 37 ? -8.745 15.691 4.864 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 2 ATOM 2836 H HZ1 . LYS A 1 37 ? -8.427 16.685 2.270 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 2 ATOM 2837 H HZ2 . LYS A 1 37 ? -9.846 17.222 2.873 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 2 ATOM 2838 H HZ3 . LYS A 1 37 ? -8.456 17.507 3.681 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 2 ATOM 2839 N N . LYS A 1 38 ? -8.338 8.240 3.558 1.00 0.00 ? ? ? ? ? 38 LYS A N 2 ATOM 2840 C CA . LYS A 1 38 ? -7.602 7.033 3.891 1.00 0.00 ? ? ? ? ? 38 LYS A CA 2 ATOM 2841 C C . LYS A 1 38 ? -7.291 6.260 2.608 1.00 0.00 ? ? ? ? ? 38 LYS A C 2 ATOM 2842 O O . LYS A 1 38 ? -8.085 6.264 1.668 1.00 0.00 ? ? ? ? ? 38 LYS A O 2 ATOM 2843 C CB . LYS A 1 38 ? -8.363 6.212 4.934 1.00 0.00 ? ? ? ? ? 38 LYS A CB 2 ATOM 2844 C CG . LYS A 1 38 ? -9.608 5.566 4.323 1.00 0.00 ? ? ? ? ? 38 LYS A CG 2 ATOM 2845 C CD . LYS A 1 38 ? -9.244 4.289 3.562 1.00 0.00 ? ? ? ? ? 38 LYS A CD 2 ATOM 2846 C CE . LYS A 1 38 ? -9.962 3.075 4.155 1.00 0.00 ? ? ? ? ? 38 LYS A CE 2 ATOM 2847 N NZ . LYS A 1 38 ? -10.990 2.571 3.216 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 2 ATOM 2848 H H . LYS A 1 38 ? -9.265 8.089 3.213 1.00 0.00 ? ? ? ? ? 38 LYS A H 2 ATOM 2849 H HA . LYS A 1 38 ? -6.660 7.340 4.346 1.00 0.00 ? ? ? ? ? 38 LYS A HA 2 ATOM 2850 H HB2 . LYS A 1 38 ? -7.711 5.440 5.342 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 2 ATOM 2851 H HB3 . LYS A 1 38 ? -8.653 6.854 5.766 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 2 ATOM 2852 H HG2 . LYS A 1 38 ? -10.325 5.333 5.110 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 2 ATOM 2853 H HG3 . LYS A 1 38 ? -10.093 6.270 3.647 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 2 ATOM 2854 H HD2 . LYS A 1 38 ? -9.514 4.398 2.511 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 2 ATOM 2855 H HD3 . LYS A 1 38 ? -8.166 4.133 3.600 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 2 ATOM 2856 H HE2 . LYS A 1 38 ? -9.240 2.287 4.370 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 2 ATOM 2857 H HE3 . LYS A 1 38 ? -10.429 3.347 5.102 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 2 ATOM 2858 H HZ1 . LYS A 1 38 ? -11.607 3.317 2.965 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 2 ATOM 2859 H HZ2 . LYS A 1 38 ? -10.545 2.216 2.394 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 2 ATOM 2860 H HZ3 . LYS A 1 38 ? -11.512 1.840 3.655 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 2 ATOM 2861 N N . THR A 1 39 ? -6.134 5.614 2.610 1.00 0.00 ? ? ? ? ? 39 THR A N 2 ATOM 2862 C CA . THR A 1 39 ? -5.708 4.838 1.458 1.00 0.00 ? ? ? ? ? 39 THR A CA 2 ATOM 2863 C C . THR A 1 39 ? -5.748 3.342 1.778 1.00 0.00 ? ? ? ? ? 39 THR A C 2 ATOM 2864 O O . THR A 1 39 ? -5.360 2.926 2.869 1.00 0.00 ? ? ? ? ? 39 THR A O 2 ATOM 2865 C CB . THR A 1 39 ? -4.322 5.333 1.040 1.00 0.00 ? ? ? ? ? 39 THR A CB 2 ATOM 2866 O OG1 . THR A 1 39 ? -4.052 4.629 -0.169 1.00 0.00 ? ? ? ? ? 39 THR A OG1 2 ATOM 2867 C CG2 . THR A 1 39 ? -3.222 4.867 1.996 1.00 0.00 ? ? ? ? ? 39 THR A CG2 2 ATOM 2868 H H . THR A 1 39 ? -5.494 5.615 3.378 1.00 0.00 ? ? ? ? ? 39 THR A H 2 ATOM 2869 H HA . THR A 1 39 ? -6.416 5.010 0.647 1.00 0.00 ? ? ? ? ? 39 THR A HA 2 ATOM 2870 H HB . THR A 1 39 ? -4.312 6.417 0.934 1.00 0.00 ? ? ? ? ? 39 THR A HB 2 ATOM 2871 H HG1 . THR A 1 39 ? -4.200 3.650 -0.036 1.00 0.00 ? ? ? ? ? 39 THR A HG1 2 ATOM 2872 H HG21 . THR A 1 39 ? -2.255 5.223 1.638 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 2 ATOM 2873 H HG22 . THR A 1 39 ? -3.411 5.269 2.991 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 2 ATOM 2874 H HG23 . THR A 1 39 ? -3.215 3.778 2.039 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 2 ATOM 2875 N N . LEU A 1 40 ? -6.221 2.574 0.807 1.00 0.00 ? ? ? ? ? 40 LEU A N 2 ATOM 2876 C CA . LEU A 1 40 ? -6.317 1.134 0.972 1.00 0.00 ? ? ? ? ? 40 LEU A CA 2 ATOM 2877 C C . LEU A 1 40 ? -5.364 0.448 -0.009 1.00 0.00 ? ? ? ? ? 40 LEU A C 2 ATOM 2878 O O . LEU A 1 40 ? -5.508 0.590 -1.222 1.00 0.00 ? ? ? ? ? 40 LEU A O 2 ATOM 2879 C CB . LEU A 1 40 ? -7.771 0.675 0.839 1.00 0.00 ? ? ? ? ? 40 LEU A CB 2 ATOM 2880 C CG . LEU A 1 40 ? -8.039 -0.800 1.146 1.00 0.00 ? ? ? ? ? 40 LEU A CG 2 ATOM 2881 C CD1 . LEU A 1 40 ? -6.972 -1.367 2.085 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 2 ATOM 2882 C CD2 . LEU A 1 40 ? -9.452 -0.996 1.700 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 2 ATOM 2883 H H . LEU A 1 40 ? -6.535 2.920 -0.077 1.00 0.00 ? ? ? ? ? 40 LEU A H 2 ATOM 2884 H HA . LEU A 1 40 ? -5.996 0.899 1.987 1.00 0.00 ? ? ? ? ? 40 LEU A HA 2 ATOM 2885 H HB2 . LEU A 1 40 ? -8.385 1.282 1.504 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 2 ATOM 2886 H HB3 . LEU A 1 40 ? -8.104 0.880 -0.178 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 2 ATOM 2887 H HG . LEU A 1 40 ? -7.978 -1.360 0.213 1.00 0.00 ? ? ? ? ? 40 LEU A HG 2 ATOM 2888 H HD11 . LEU A 1 40 ? -6.799 -0.669 2.903 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 2 ATOM 2889 H HD12 . LEU A 1 40 ? -7.313 -2.321 2.487 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 2 ATOM 2890 H HD13 . LEU A 1 40 ? -6.045 -1.517 1.532 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 2 ATOM 2891 H HD21 . LEU A 1 40 ? -9.564 -0.425 2.621 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 2 ATOM 2892 H HD22 . LEU A 1 40 ? -10.180 -0.650 0.967 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 2 ATOM 2893 H HD23 . LEU A 1 40 ? -9.618 -2.054 1.905 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 2 ATOM 2894 N N . ILE A 1 41 ? -4.411 -0.281 0.553 1.00 0.00 ? ? ? ? ? 41 ILE A N 2 ATOM 2895 C CA . ILE A 1 41 ? -3.434 -0.989 -0.256 1.00 0.00 ? ? ? ? ? 41 ILE A CA 2 ATOM 2896 C C . ILE A 1 41 ? -3.938 -2.407 -0.532 1.00 0.00 ? ? ? ? ? 41 ILE A C 2 ATOM 2897 O O . ILE A 1 41 ? -4.620 -3.001 0.302 1.00 0.00 ? ? ? ? ? 41 ILE A O 2 ATOM 2898 C CB . ILE A 1 41 ? -2.056 -0.945 0.406 1.00 0.00 ? ? ? ? ? 41 ILE A CB 2 ATOM 2899 C CG1 . ILE A 1 41 ? -1.609 0.499 0.647 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 2 ATOM 2900 C CG2 . ILE A 1 41 ? -1.030 -1.734 -0.409 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 2 ATOM 2901 C CD1 . ILE A 1 41 ? -0.491 0.560 1.689 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 2 ATOM 2902 H H . ILE A 1 41 ? -4.301 -0.391 1.541 1.00 0.00 ? ? ? ? ? 41 ILE A H 2 ATOM 2903 H HA . ILE A 1 41 ? -3.352 -0.460 -1.206 1.00 0.00 ? ? ? ? ? 41 ILE A HA 2 ATOM 2904 H HB . ILE A 1 41 ? -2.130 -1.425 1.382 1.00 0.00 ? ? ? ? ? 41 ILE A HB 2 ATOM 2905 H HG12 . ILE A 1 41 ? -1.263 0.937 -0.289 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 2 ATOM 2906 H HG13 . ILE A 1 41 ? -2.458 1.095 0.983 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 2 ATOM 2907 H HG21 . ILE A 1 41 ? -1.496 -2.637 -0.803 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 2 ATOM 2908 H HG22 . ILE A 1 41 ? -0.672 -1.120 -1.236 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 2 ATOM 2909 H HG23 . ILE A 1 41 ? -0.190 -2.007 0.230 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 2 ATOM 2910 H HD11 . ILE A 1 41 ? 0.413 0.960 1.230 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 2 ATOM 2911 H HD12 . ILE A 1 41 ? -0.796 1.207 2.512 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 2 ATOM 2912 H HD13 . ILE A 1 41 ? -0.293 -0.442 2.069 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 2 ATOM 2913 N N . VAL A 1 42 ? -3.584 -2.908 -1.706 1.00 0.00 ? ? ? ? ? 42 VAL A N 2 ATOM 2914 C CA . VAL A 1 42 ? -3.992 -4.245 -2.103 1.00 0.00 ? ? ? ? ? 42 VAL A CA 2 ATOM 2915 C C . VAL A 1 42 ? -2.749 -5.092 -2.383 1.00 0.00 ? ? ? ? ? 42 VAL A C 2 ATOM 2916 O O . VAL A 1 42 ? -1.829 -4.643 -3.065 1.00 0.00 ? ? ? ? ? 42 VAL A O 2 ATOM 2917 C CB . VAL A 1 42 ? -4.945 -4.169 -3.298 1.00 0.00 ? ? ? ? ? 42 VAL A CB 2 ATOM 2918 C CG1 . VAL A 1 42 ? -5.803 -5.432 -3.396 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 2 ATOM 2919 C CG2 . VAL A 1 42 ? -5.819 -2.916 -3.223 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 2 ATOM 2920 H H . VAL A 1 42 ? -3.030 -2.419 -2.379 1.00 0.00 ? ? ? ? ? 42 VAL A H 2 ATOM 2921 H HA . VAL A 1 42 ? -4.535 -4.685 -1.266 1.00 0.00 ? ? ? ? ? 42 VAL A HA 2 ATOM 2922 H HB . VAL A 1 42 ? -4.342 -4.103 -4.203 1.00 0.00 ? ? ? ? ? 42 VAL A HB 2 ATOM 2923 H HG11 . VAL A 1 42 ? -6.376 -5.554 -2.477 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 2 ATOM 2924 H HG12 . VAL A 1 42 ? -6.487 -5.341 -4.241 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 2 ATOM 2925 H HG13 . VAL A 1 42 ? -5.159 -6.299 -3.541 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 2 ATOM 2926 H HG21 . VAL A 1 42 ? -6.241 -2.826 -2.222 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 2 ATOM 2927 H HG22 . VAL A 1 42 ? -5.213 -2.036 -3.442 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 2 ATOM 2928 H HG23 . VAL A 1 42 ? -6.626 -2.992 -3.951 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 2 ATOM 2929 N N . LEU A 1 43 ? -2.761 -6.301 -1.842 1.00 0.00 ? ? ? ? ? 43 LEU A N 2 ATOM 2930 C CA . LEU A 1 43 ? -1.646 -7.214 -2.024 1.00 0.00 ? ? ? ? ? 43 LEU A CA 2 ATOM 2931 C C . LEU A 1 43 ? -2.141 -8.484 -2.719 1.00 0.00 ? ? ? ? ? 43 LEU A C 2 ATOM 2932 O O . LEU A 1 43 ? -2.879 -9.272 -2.129 1.00 0.00 ? ? ? ? ? 43 LEU A O 2 ATOM 2933 C CB . LEU A 1 43 ? -0.944 -7.477 -0.690 1.00 0.00 ? ? ? ? ? 43 LEU A CB 2 ATOM 2934 C CG . LEU A 1 43 ? -0.515 -6.237 0.097 1.00 0.00 ? ? ? ? ? 43 LEU A CG 2 ATOM 2935 C CD1 . LEU A 1 43 ? -0.212 -6.591 1.554 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 2 ATOM 2936 C CD2 . LEU A 1 43 ? 0.666 -5.539 -0.581 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 2 ATOM 2937 H H . LEU A 1 43 ? -3.514 -6.658 -1.288 1.00 0.00 ? ? ? ? ? 43 LEU A H 2 ATOM 2938 H HA . LEU A 1 43 ? -0.925 -6.722 -2.677 1.00 0.00 ? ? ? ? ? 43 LEU A HA 2 ATOM 2939 H HB2 . LEU A 1 43 ? -1.610 -8.069 -0.062 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 2 ATOM 2940 H HB3 . LEU A 1 43 ? -0.061 -8.086 -0.881 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 2 ATOM 2941 H HG . LEU A 1 43 ? -1.345 -5.531 0.103 1.00 0.00 ? ? ? ? ? 43 LEU A HG 2 ATOM 2942 H HD11 . LEU A 1 43 ? -1.147 -6.718 2.099 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 2 ATOM 2943 H HD12 . LEU A 1 43 ? 0.360 -7.518 1.592 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 2 ATOM 2944 H HD13 . LEU A 1 43 ? 0.368 -5.788 2.010 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 2 ATOM 2945 H HD21 . LEU A 1 43 ? 1.464 -6.261 -0.754 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 2 ATOM 2946 H HD22 . LEU A 1 43 ? 0.342 -5.121 -1.534 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 2 ATOM 2947 H HD23 . LEU A 1 43 ? 1.033 -4.739 0.062 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 2 ATOM 2948 N N . THR A 1 44 ? -1.715 -8.644 -3.964 1.00 0.00 ? ? ? ? ? 44 THR A N 2 ATOM 2949 C CA . THR A 1 44 ? -2.106 -9.805 -4.745 1.00 0.00 ? ? ? ? ? 44 THR A CA 2 ATOM 2950 C C . THR A 1 44 ? -0.979 -10.840 -4.763 1.00 0.00 ? ? ? ? ? 44 THR A C 2 ATOM 2951 O O . THR A 1 44 ? 0.034 -10.649 -5.434 1.00 0.00 ? ? ? ? ? 44 THR A O 2 ATOM 2952 C CB . THR A 1 44 ? -2.509 -9.322 -6.140 1.00 0.00 ? ? ? ? ? 44 THR A CB 2 ATOM 2953 O OG1 . THR A 1 44 ? -3.908 -9.077 -6.031 1.00 0.00 ? ? ? ? ? 44 THR A OG1 2 ATOM 2954 C CG2 . THR A 1 44 ? -2.405 -10.426 -7.194 1.00 0.00 ? ? ? ? ? 44 THR A CG2 2 ATOM 2955 H H . THR A 1 44 ? -1.115 -7.999 -4.436 1.00 0.00 ? ? ? ? ? 44 THR A H 2 ATOM 2956 H HA . THR A 1 44 ? -2.962 -10.273 -4.260 1.00 0.00 ? ? ? ? ? 44 THR A HA 2 ATOM 2957 H HB . THR A 1 44 ? -1.927 -8.448 -6.432 1.00 0.00 ? ? ? ? ? 44 THR A HB 2 ATOM 2958 H HG1 . THR A 1 44 ? -4.099 -8.109 -6.193 1.00 0.00 ? ? ? ? ? 44 THR A HG1 2 ATOM 2959 H HG21 . THR A 1 44 ? -2.290 -11.391 -6.700 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 2 ATOM 2960 H HG22 . THR A 1 44 ? -3.310 -10.434 -7.802 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 2 ATOM 2961 H HG23 . THR A 1 44 ? -1.541 -10.239 -7.832 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 2 ATOM 2962 N N . ASN A 1 45 ? -1.193 -11.914 -4.017 1.00 0.00 ? ? ? ? ? 45 ASN A N 2 ATOM 2963 C CA . ASN A 1 45 ? -0.208 -12.979 -3.938 1.00 0.00 ? ? ? ? ? 45 ASN A CA 2 ATOM 2964 C C . ASN A 1 45 ? -0.249 -13.802 -5.227 1.00 0.00 ? ? ? ? ? 45 ASN A C 2 ATOM 2965 O O . ASN A 1 45 ? -1.226 -14.501 -5.491 1.00 0.00 ? ? ? ? ? 45 ASN A O 2 ATOM 2966 C CB . ASN A 1 45 ? -0.505 -13.919 -2.768 1.00 0.00 ? ? ? ? ? 45 ASN A CB 2 ATOM 2967 C CG . ASN A 1 45 ? 0.743 -14.709 -2.369 1.00 0.00 ? ? ? ? ? 45 ASN A CG 2 ATOM 2968 O OD1 . ASN A 1 45 ? 1.864 -14.354 -2.693 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 2 ATOM 2969 N ND2 . ASN A 1 45 ? 0.486 -15.798 -1.649 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 2 ATOM 2970 H H . ASN A 1 45 ? -2.019 -12.061 -3.474 1.00 0.00 ? ? ? ? ? 45 ASN A H 2 ATOM 2971 H HA . ASN A 1 45 ? 0.748 -12.475 -3.795 1.00 0.00 ? ? ? ? ? 45 ASN A HA 2 ATOM 2972 H HB2 . ASN A 1 45 ? -0.862 -13.341 -1.915 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 2 ATOM 2973 H HB3 . ASN A 1 45 ? -1.304 -14.607 -3.043 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 2 ATOM 2974 H HD21 . ASN A 1 45 ? -0.458 -16.033 -1.418 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 2 ATOM 2975 H HD22 . ASN A 1 45 ? 1.237 -16.382 -1.340 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 2 ATOM 2976 N N . VAL A 1 46 ? 0.824 -13.691 -5.997 1.00 0.00 ? ? ? ? ? 46 VAL A N 2 ATOM 2977 C CA . VAL A 1 46 ? 0.923 -14.416 -7.252 1.00 0.00 ? ? ? ? ? 46 VAL A CA 2 ATOM 2978 C C . VAL A 1 46 ? 1.457 -15.824 -6.982 1.00 0.00 ? ? ? ? ? 46 VAL A C 2 ATOM 2979 O O . VAL A 1 46 ? 1.010 -16.790 -7.599 1.00 0.00 ? ? ? ? ? 46 VAL A O 2 ATOM 2980 C CB . VAL A 1 46 ? 1.783 -13.631 -8.244 1.00 0.00 ? ? ? ? ? 46 VAL A CB 2 ATOM 2981 C CG1 . VAL A 1 46 ? 1.033 -12.405 -8.770 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 2 ATOM 2982 C CG2 . VAL A 1 46 ? 3.117 -13.228 -7.613 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 2 ATOM 2983 H H . VAL A 1 46 ? 1.615 -13.120 -5.775 1.00 0.00 ? ? ? ? ? 46 VAL A H 2 ATOM 2984 H HA . VAL A 1 46 ? -0.082 -14.496 -7.666 1.00 0.00 ? ? ? ? ? 46 VAL A HA 2 ATOM 2985 H HB . VAL A 1 46 ? 1.996 -14.282 -9.091 1.00 0.00 ? ? ? ? ? 46 VAL A HB 2 ATOM 2986 H HG11 . VAL A 1 46 ? 0.090 -12.721 -9.217 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 2 ATOM 2987 H HG12 . VAL A 1 46 ? 0.832 -11.721 -7.945 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 2 ATOM 2988 H HG13 . VAL A 1 46 ? 1.641 -11.901 -9.521 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 2 ATOM 2989 H HG21 . VAL A 1 46 ? 3.501 -14.055 -7.016 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 2 ATOM 2990 H HG22 . VAL A 1 46 ? 3.832 -12.985 -8.399 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 2 ATOM 2991 H HG23 . VAL A 1 46 ? 2.969 -12.356 -6.975 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 2 ATOM 2992 N N . THR A 1 47 ? 2.405 -15.896 -6.059 1.00 0.00 ? ? ? ? ? 47 THR A N 2 ATOM 2993 C CA . THR A 1 47 ? 3.005 -17.170 -5.700 1.00 0.00 ? ? ? ? ? 47 THR A CA 2 ATOM 2994 C C . THR A 1 47 ? 1.919 -18.196 -5.368 1.00 0.00 ? ? ? ? ? 47 THR A C 2 ATOM 2995 O O . THR A 1 47 ? 0.807 -17.828 -4.993 1.00 0.00 ? ? ? ? ? 47 THR A O 2 ATOM 2996 C CB . THR A 1 47 ? 3.981 -16.925 -4.548 1.00 0.00 ? ? ? ? ? 47 THR A CB 2 ATOM 2997 O OG1 . THR A 1 47 ? 3.348 -15.917 -3.764 1.00 0.00 ? ? ? ? ? 47 THR A OG1 2 ATOM 2998 C CG2 . THR A 1 47 ? 5.284 -16.271 -5.014 1.00 0.00 ? ? ? ? ? 47 THR A CG2 2 ATOM 2999 H H . THR A 1 47 ? 2.763 -15.106 -5.562 1.00 0.00 ? ? ? ? ? 47 THR A H 2 ATOM 3000 H HA . THR A 1 47 ? 3.549 -17.549 -6.565 1.00 0.00 ? ? ? ? ? 47 THR A HA 2 ATOM 3001 H HB . THR A 1 47 ? 4.182 -17.848 -4.005 1.00 0.00 ? ? ? ? ? 47 THR A HB 2 ATOM 3002 H HG1 . THR A 1 47 ? 4.012 -15.496 -3.147 1.00 0.00 ? ? ? ? ? 47 THR A HG1 2 ATOM 3003 H HG21 . THR A 1 47 ? 5.795 -15.829 -4.158 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 2 ATOM 3004 H HG22 . THR A 1 47 ? 5.926 -17.024 -5.471 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 2 ATOM 3005 H HG23 . THR A 1 47 ? 5.059 -15.493 -5.744 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 2 ATOM 3006 N N . LYS A 1 48 ? 2.280 -19.462 -5.518 1.00 0.00 ? ? ? ? ? 48 LYS A N 2 ATOM 3007 C CA . LYS A 1 48 ? 1.351 -20.543 -5.239 1.00 0.00 ? ? ? ? ? 48 LYS A CA 2 ATOM 3008 C C . LYS A 1 48 ? 1.583 -21.054 -3.816 1.00 0.00 ? ? ? ? ? 48 LYS A C 2 ATOM 3009 O O . LYS A 1 48 ? 1.329 -22.222 -3.523 1.00 0.00 ? ? ? ? ? 48 LYS A O 2 ATOM 3010 C CB . LYS A 1 48 ? 1.459 -21.632 -6.309 1.00 0.00 ? ? ? ? ? 48 LYS A CB 2 ATOM 3011 C CG . LYS A 1 48 ? 0.354 -21.483 -7.356 1.00 0.00 ? ? ? ? ? 48 LYS A CG 2 ATOM 3012 C CD . LYS A 1 48 ? 0.756 -20.479 -8.439 1.00 0.00 ? ? ? ? ? 48 LYS A CD 2 ATOM 3013 C CE . LYS A 1 48 ? 1.666 -21.132 -9.481 1.00 0.00 ? ? ? ? ? 48 LYS A CE 2 ATOM 3014 N NZ . LYS A 1 48 ? 1.135 -20.911 -10.844 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 2 ATOM 3015 H H . LYS A 1 48 ? 3.187 -19.752 -5.824 1.00 0.00 ? ? ? ? ? 48 LYS A H 2 ATOM 3016 H HA . LYS A 1 48 ? 0.343 -20.132 -5.299 1.00 0.00 ? ? ? ? ? 48 LYS A HA 2 ATOM 3017 H HB2 . LYS A 1 48 ? 2.434 -21.576 -6.793 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 2 ATOM 3018 H HB3 . LYS A 1 48 ? 1.392 -22.614 -5.841 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 2 ATOM 3019 H HG2 . LYS A 1 48 ? 0.146 -22.451 -7.812 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 2 ATOM 3020 H HG3 . LYS A 1 48 ? -0.567 -21.154 -6.874 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 2 ATOM 3021 H HD2 . LYS A 1 48 ? -0.137 -20.086 -8.925 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 2 ATOM 3022 H HD3 . LYS A 1 48 ? 1.268 -19.632 -7.983 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 2 ATOM 3023 H HE2 . LYS A 1 48 ? 2.671 -20.719 -9.404 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 2 ATOM 3024 H HE3 . LYS A 1 48 ? 1.745 -22.201 -9.284 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 2 ATOM 3025 H HZ1 . LYS A 1 48 ? 0.757 -19.987 -10.909 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 2 ATOM 3026 H HZ2 . LYS A 1 48 ? 1.873 -21.017 -11.511 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 2 ATOM 3027 H HZ3 . LYS A 1 48 ? 0.416 -21.580 -11.034 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 2 ATOM 3028 N N . ASN A 1 49 ? 2.062 -20.155 -2.969 1.00 0.00 ? ? ? ? ? 49 ASN A N 2 ATOM 3029 C CA . ASN A 1 49 ? 2.330 -20.501 -1.583 1.00 0.00 ? ? ? ? ? 49 ASN A CA 2 ATOM 3030 C C . ASN A 1 49 ? 2.106 -19.270 -0.702 1.00 0.00 ? ? ? ? ? 49 ASN A C 2 ATOM 3031 O O . ASN A 1 49 ? 2.522 -18.167 -1.053 1.00 0.00 ? ? ? ? ? 49 ASN A O 2 ATOM 3032 C CB . ASN A 1 49 ? 3.780 -20.955 -1.400 1.00 0.00 ? ? ? ? ? 49 ASN A CB 2 ATOM 3033 C CG . ASN A 1 49 ? 4.206 -21.897 -2.528 1.00 0.00 ? ? ? ? ? 49 ASN A CG 2 ATOM 3034 O OD1 . ASN A 1 49 ? 3.696 -22.994 -2.682 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 2 ATOM 3035 N ND2 . ASN A 1 49 ? 5.168 -21.408 -3.306 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 2 ATOM 3036 H H . ASN A 1 49 ? 2.265 -19.208 -3.215 1.00 0.00 ? ? ? ? ? 49 ASN A H 2 ATOM 3037 H HA . ASN A 1 49 ? 1.640 -21.311 -1.351 1.00 0.00 ? ? ? ? ? 49 ASN A HA 2 ATOM 3038 H HB2 . ASN A 1 49 ? 4.437 -20.086 -1.379 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 2 ATOM 3039 H HB3 . ASN A 1 49 ? 3.888 -21.460 -0.440 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 2 ATOM 3040 H HD21 . ASN A 1 49 ? 5.544 -20.499 -3.125 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 2 ATOM 3041 H HD22 . ASN A 1 49 ? 5.515 -21.950 -4.072 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 2 ATOM 3042 N N . ILE A 1 50 ? 1.448 -19.501 0.424 1.00 0.00 ? ? ? ? ? 50 ILE A N 2 ATOM 3043 C CA . ILE A 1 50 ? 1.163 -18.424 1.358 1.00 0.00 ? ? ? ? ? 50 ILE A CA 2 ATOM 3044 C C . ILE A 1 50 ? 2.372 -17.490 1.436 1.00 0.00 ? ? ? ? ? 50 ILE A C 2 ATOM 3045 O O . ILE A 1 50 ? 3.513 -17.935 1.332 1.00 0.00 ? ? ? ? ? 50 ILE A O 2 ATOM 3046 C CB . ILE A 1 50 ? 0.734 -18.990 2.713 1.00 0.00 ? ? ? ? ? 50 ILE A CB 2 ATOM 3047 C CG1 . ILE A 1 50 ? -0.692 -19.539 2.652 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 2 ATOM 3048 C CG2 . ILE A 1 50 ? 0.900 -17.947 3.820 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 2 ATOM 3049 C CD1 . ILE A 1 50 ? -1.149 -20.036 4.025 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 2 ATOM 3050 H H . ILE A 1 50 ? 1.113 -20.401 0.702 1.00 0.00 ? ? ? ? ? 50 ILE A H 2 ATOM 3051 H HA . ILE A 1 50 ? 0.317 -17.863 0.961 1.00 0.00 ? ? ? ? ? 50 ILE A HA 2 ATOM 3052 H HB . ILE A 1 50 ? 1.391 -19.826 2.958 1.00 0.00 ? ? ? ? ? 50 ILE A HB 2 ATOM 3053 H HG12 . ILE A 1 50 ? -1.370 -18.762 2.299 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 2 ATOM 3054 H HG13 . ILE A 1 50 ? -0.741 -20.356 1.931 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 2 ATOM 3055 H HG21 . ILE A 1 50 ? 0.259 -18.206 4.663 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 2 ATOM 3056 H HG22 . ILE A 1 50 ? 1.940 -17.927 4.148 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 2 ATOM 3057 H HG23 . ILE A 1 50 ? 0.620 -16.965 3.439 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 2 ATOM 3058 H HD11 . ILE A 1 50 ? -1.685 -19.239 4.540 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 2 ATOM 3059 H HD12 . ILE A 1 50 ? -1.807 -20.896 3.901 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 2 ATOM 3060 H HD13 . ILE A 1 50 ? -0.278 -20.327 4.614 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 2 ATOM 3061 N N . VAL A 1 51 ? 2.079 -16.210 1.620 1.00 0.00 ? ? ? ? ? 51 VAL A N 2 ATOM 3062 C CA . VAL A 1 51 ? 3.128 -15.209 1.713 1.00 0.00 ? ? ? ? ? 51 VAL A CA 2 ATOM 3063 C C . VAL A 1 51 ? 2.791 -14.227 2.837 1.00 0.00 ? ? ? ? ? 51 VAL A C 2 ATOM 3064 O O . VAL A 1 51 ? 1.674 -13.716 2.905 1.00 0.00 ? ? ? ? ? 51 VAL A O 2 ATOM 3065 C CB . VAL A 1 51 ? 3.320 -14.524 0.358 1.00 0.00 ? ? ? ? ? 51 VAL A CB 2 ATOM 3066 C CG1 . VAL A 1 51 ? 4.262 -13.324 0.479 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 2 ATOM 3067 C CG2 . VAL A 1 51 ? 3.827 -15.516 -0.690 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 2 ATOM 3068 H H . VAL A 1 51 ? 1.148 -15.856 1.703 1.00 0.00 ? ? ? ? ? 51 VAL A H 2 ATOM 3069 H HA . VAL A 1 51 ? 4.054 -15.725 1.965 1.00 0.00 ? ? ? ? ? 51 VAL A HA 2 ATOM 3070 H HB . VAL A 1 51 ? 2.348 -14.155 0.029 1.00 0.00 ? ? ? ? ? 51 VAL A HB 2 ATOM 3071 H HG11 . VAL A 1 51 ? 4.674 -13.286 1.488 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 2 ATOM 3072 H HG12 . VAL A 1 51 ? 5.073 -13.425 -0.241 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 2 ATOM 3073 H HG13 . VAL A 1 51 ? 3.709 -12.407 0.278 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 2 ATOM 3074 H HG21 . VAL A 1 51 ? 4.706 -15.104 -1.185 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 2 ATOM 3075 H HG22 . VAL A 1 51 ? 4.089 -16.456 -0.205 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 2 ATOM 3076 H HG23 . VAL A 1 51 ? 3.045 -15.695 -1.429 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 2 ATOM 3077 N N . ALA A 1 52 ? 3.776 -13.993 3.691 1.00 0.00 ? ? ? ? ? 52 ALA A N 2 ATOM 3078 C CA . ALA A 1 52 ? 3.598 -13.081 4.808 1.00 0.00 ? ? ? ? ? 52 ALA A CA 2 ATOM 3079 C C . ALA A 1 52 ? 3.936 -11.658 4.359 1.00 0.00 ? ? ? ? ? 52 ALA A C 2 ATOM 3080 O O . ALA A 1 52 ? 5.028 -11.406 3.852 1.00 0.00 ? ? ? ? ? 52 ALA A O 2 ATOM 3081 C CB . ALA A 1 52 ? 4.461 -13.541 5.985 1.00 0.00 ? ? ? ? ? 52 ALA A CB 2 ATOM 3082 H H . ALA A 1 52 ? 4.682 -14.413 3.628 1.00 0.00 ? ? ? ? ? 52 ALA A H 2 ATOM 3083 H HA . ALA A 1 52 ? 2.550 -13.121 5.105 1.00 0.00 ? ? ? ? ? 52 ALA A HA 2 ATOM 3084 H HB1 . ALA A 1 52 ? 3.826 -13.993 6.747 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 2 ATOM 3085 H HB2 . ALA A 1 52 ? 5.189 -14.275 5.637 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 2 ATOM 3086 H HB3 . ALA A 1 52 ? 4.984 -12.684 6.409 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 2 ATOM 3087 N N . PHE A 1 53 ? 2.978 -10.766 4.561 1.00 0.00 ? ? ? ? ? 53 PHE A N 2 ATOM 3088 C CA . PHE A 1 53 ? 3.159 -9.375 4.183 1.00 0.00 ? ? ? ? ? 53 PHE A CA 2 ATOM 3089 C C . PHE A 1 53 ? 3.127 -8.464 5.411 1.00 0.00 ? ? ? ? ? 53 PHE A C 2 ATOM 3090 O O . PHE A 1 53 ? 2.625 -8.853 6.465 1.00 0.00 ? ? ? ? ? 53 PHE A O 2 ATOM 3091 C CB . PHE A 1 53 ? 1.996 -9.006 3.259 1.00 0.00 ? ? ? ? ? 53 PHE A CB 2 ATOM 3092 C CG . PHE A 1 53 ? 0.652 -8.868 3.976 1.00 0.00 ? ? ? ? ? 53 PHE A CG 2 ATOM 3093 C CD1 . PHE A 1 53 ? 0.331 -7.703 4.601 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 2 ATOM 3094 C CD2 . PHE A 1 53 ? -0.222 -9.910 3.990 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 2 ATOM 3095 C CE1 . PHE A 1 53 ? -0.916 -7.574 5.266 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 2 ATOM 3096 C CE2 . PHE A 1 53 ? -1.470 -9.781 4.656 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 2 ATOM 3097 C CZ . PHE A 1 53 ? -1.790 -8.616 5.280 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 2 ATOM 3098 H H . PHE A 1 53 ? 2.092 -10.979 4.974 1.00 0.00 ? ? ? ? ? 53 PHE A H 2 ATOM 3099 H HA . PHE A 1 53 ? 4.133 -9.295 3.699 1.00 0.00 ? ? ? ? ? 53 PHE A HA 2 ATOM 3100 H HB2 . PHE A 1 53 ? 2.227 -8.067 2.758 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 2 ATOM 3101 H HB3 . PHE A 1 53 ? 1.906 -9.768 2.484 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 2 ATOM 3102 H HD1 . PHE A 1 53 ? 1.032 -6.868 4.590 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 2 ATOM 3103 H HD2 . PHE A 1 53 ? 0.035 -10.843 3.490 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 2 ATOM 3104 H HE1 . PHE A 1 53 ? -1.173 -6.641 5.767 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 2 ATOM 3105 H HE2 . PHE A 1 53 ? -2.170 -10.616 4.666 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 2 ATOM 3106 H HZ . PHE A 1 53 ? -2.748 -8.518 5.791 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 2 ATOM 3107 N N . LYS A 1 54 ? 3.670 -7.268 5.236 1.00 0.00 ? ? ? ? ? 54 LYS A N 2 ATOM 3108 C CA . LYS A 1 54 ? 3.710 -6.298 6.318 1.00 0.00 ? ? ? ? ? 54 LYS A CA 2 ATOM 3109 C C . LYS A 1 54 ? 3.708 -4.885 5.731 1.00 0.00 ? ? ? ? ? 54 LYS A C 2 ATOM 3110 O O . LYS A 1 54 ? 4.064 -4.691 4.569 1.00 0.00 ? ? ? ? ? 54 LYS A O 2 ATOM 3111 C CB . LYS A 1 54 ? 4.895 -6.578 7.244 1.00 0.00 ? ? ? ? ? 54 LYS A CB 2 ATOM 3112 C CG . LYS A 1 54 ? 4.609 -7.774 8.154 1.00 0.00 ? ? ? ? ? 54 LYS A CG 2 ATOM 3113 C CD . LYS A 1 54 ? 5.588 -7.816 9.329 1.00 0.00 ? ? ? ? ? 54 LYS A CD 2 ATOM 3114 C CE . LYS A 1 54 ? 4.863 -8.143 10.635 1.00 0.00 ? ? ? ? ? 54 LYS A CE 2 ATOM 3115 N NZ . LYS A 1 54 ? 4.928 -6.994 11.566 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 2 ATOM 3116 H H . LYS A 1 54 ? 4.076 -6.958 4.376 1.00 0.00 ? ? ? ? ? 54 LYS A H 2 ATOM 3117 H HA . LYS A 1 54 ? 2.802 -6.428 6.907 1.00 0.00 ? ? ? ? ? 54 LYS A HA 2 ATOM 3118 H HB2 . LYS A 1 54 ? 5.788 -6.773 6.651 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 2 ATOM 3119 H HB3 . LYS A 1 54 ? 5.102 -5.696 7.851 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 2 ATOM 3120 H HG2 . LYS A 1 54 ? 3.588 -7.714 8.529 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 2 ATOM 3121 H HG3 . LYS A 1 54 ? 4.684 -8.698 7.580 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 2 ATOM 3122 H HD2 . LYS A 1 54 ? 6.358 -8.564 9.139 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 2 ATOM 3123 H HD3 . LYS A 1 54 ? 6.094 -6.855 9.420 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 2 ATOM 3124 H HE2 . LYS A 1 54 ? 3.823 -8.393 10.428 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 2 ATOM 3125 H HE3 . LYS A 1 54 ? 5.315 -9.021 11.099 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 2 ATOM 3126 H HZ1 . LYS A 1 54 ? 5.349 -6.214 11.103 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 2 ATOM 3127 H HZ2 . LYS A 1 54 ? 4.004 -6.750 11.859 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 2 ATOM 3128 H HZ3 . LYS A 1 54 ? 5.476 -7.243 12.365 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 2 ATOM 3129 N N . VAL A 1 55 ? 3.304 -3.935 6.560 1.00 0.00 ? ? ? ? ? 55 VAL A N 2 ATOM 3130 C CA . VAL A 1 55 ? 3.251 -2.545 6.138 1.00 0.00 ? ? ? ? ? 55 VAL A CA 2 ATOM 3131 C C . VAL A 1 55 ? 3.853 -1.661 7.232 1.00 0.00 ? ? ? ? ? 55 VAL A C 2 ATOM 3132 O O . VAL A 1 55 ? 3.403 -1.691 8.376 1.00 0.00 ? ? ? ? ? 55 VAL A O 2 ATOM 3133 C CB . VAL A 1 55 ? 1.814 -2.161 5.782 1.00 0.00 ? ? ? ? ? 55 VAL A CB 2 ATOM 3134 C CG1 . VAL A 1 55 ? 1.752 -0.746 5.203 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 2 ATOM 3135 C CG2 . VAL A 1 55 ? 1.197 -3.175 4.817 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 2 ATOM 3136 H H . VAL A 1 55 ? 3.016 -4.101 7.503 1.00 0.00 ? ? ? ? ? 55 VAL A H 2 ATOM 3137 H HA . VAL A 1 55 ? 3.858 -2.452 5.237 1.00 0.00 ? ? ? ? ? 55 VAL A HA 2 ATOM 3138 H HB . VAL A 1 55 ? 1.226 -2.173 6.700 1.00 0.00 ? ? ? ? ? 55 VAL A HB 2 ATOM 3139 H HG11 . VAL A 1 55 ? 1.978 -0.023 5.987 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 2 ATOM 3140 H HG12 . VAL A 1 55 ? 2.481 -0.650 4.399 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 2 ATOM 3141 H HG13 . VAL A 1 55 ? 0.752 -0.557 4.812 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 2 ATOM 3142 H HG21 . VAL A 1 55 ? 0.732 -2.648 3.984 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 2 ATOM 3143 H HG22 . VAL A 1 55 ? 1.977 -3.836 4.438 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 2 ATOM 3144 H HG23 . VAL A 1 55 ? 0.445 -3.764 5.341 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 2 ATOM 3145 N N . ARG A 1 56 ? 4.861 -0.895 6.841 1.00 0.00 ? ? ? ? ? 56 ARG A N 2 ATOM 3146 C CA . ARG A 1 56 ? 5.530 -0.004 7.774 1.00 0.00 ? ? ? ? ? 56 ARG A CA 2 ATOM 3147 C C . ARG A 1 56 ? 5.625 1.405 7.186 1.00 0.00 ? ? ? ? ? 56 ARG A C 2 ATOM 3148 O O . ARG A 1 56 ? 5.287 1.621 6.024 1.00 0.00 ? ? ? ? ? 56 ARG A O 2 ATOM 3149 C CB . ARG A 1 56 ? 6.936 -0.508 8.106 1.00 0.00 ? ? ? ? ? 56 ARG A CB 2 ATOM 3150 C CG . ARG A 1 56 ? 6.880 -1.698 9.066 1.00 0.00 ? ? ? ? ? 56 ARG A CG 2 ATOM 3151 C CD . ARG A 1 56 ? 7.586 -2.917 8.469 1.00 0.00 ? ? ? ? ? 56 ARG A CD 2 ATOM 3152 N NE . ARG A 1 56 ? 8.817 -3.214 9.234 1.00 0.00 ? ? ? ? ? 56 ARG A NE 2 ATOM 3153 C CZ . ARG A 1 56 ? 9.970 -2.545 9.091 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 2 ATOM 3154 N NH1 . ARG A 1 56 ? 10.055 -1.538 8.212 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 2 ATOM 3155 N NH2 . ARG A 1 56 ? 11.037 -2.884 9.828 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 2 ATOM 3156 H H . ARG A 1 56 ? 5.221 -0.877 5.908 1.00 0.00 ? ? ? ? ? 56 ARG A H 2 ATOM 3157 H HA . ARG A 1 56 ? 4.904 -0.015 8.667 1.00 0.00 ? ? ? ? ? 56 ARG A HA 2 ATOM 3158 H HB2 . ARG A 1 56 ? 7.447 -0.800 7.188 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 2 ATOM 3159 H HB3 . ARG A 1 56 ? 7.518 0.298 8.552 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 2 ATOM 3160 H HG2 . ARG A 1 56 ? 7.349 -1.429 10.012 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 2 ATOM 3161 H HG3 . ARG A 1 56 ? 5.841 -1.945 9.284 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 2 ATOM 3162 H HD2 . ARG A 1 56 ? 6.919 -3.779 8.489 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 2 ATOM 3163 H HD3 . ARG A 1 56 ? 7.833 -2.730 7.424 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 2 ATOM 3164 H HE . ARG A 1 56 ? 8.788 -3.960 9.899 1.00 0.00 ? ? ? ? ? 56 ARG A HE 2 ATOM 3165 H HH11 . ARG A 1 56 ? 9.259 -1.285 7.662 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 2 ATOM 3166 H HH12 . ARG A 1 56 ? 10.915 -1.039 8.105 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 2 ATOM 3167 H HH21 . ARG A 1 56 ? 10.973 -3.635 10.484 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 2 ATOM 3168 H HH22 . ARG A 1 56 ? 11.897 -2.385 9.721 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 2 ATOM 3169 N N . THR A 1 57 ? 6.089 2.328 8.017 1.00 0.00 ? ? ? ? ? 57 THR A N 2 ATOM 3170 C CA . THR A 1 57 ? 6.233 3.710 7.594 1.00 0.00 ? ? ? ? ? 57 THR A CA 2 ATOM 3171 C C . THR A 1 57 ? 7.116 4.480 8.578 1.00 0.00 ? ? ? ? ? 57 THR A C 2 ATOM 3172 O O . THR A 1 57 ? 7.471 3.961 9.635 1.00 0.00 ? ? ? ? ? 57 THR A O 2 ATOM 3173 C CB . THR A 1 57 ? 4.833 4.307 7.440 1.00 0.00 ? ? ? ? ? 57 THR A CB 2 ATOM 3174 O OG1 . THR A 1 57 ? 5.056 5.713 7.404 1.00 0.00 ? ? ? ? ? 57 THR A OG1 2 ATOM 3175 C CG2 . THR A 1 57 ? 3.968 4.098 8.684 1.00 0.00 ? ? ? ? ? 57 THR A CG2 2 ATOM 3176 H H . THR A 1 57 ? 6.362 2.144 8.961 1.00 0.00 ? ? ? ? ? 57 THR A H 2 ATOM 3177 H HA . THR A 1 57 ? 6.742 3.723 6.630 1.00 0.00 ? ? ? ? ? 57 THR A HA 2 ATOM 3178 H HB . THR A 1 57 ? 4.338 3.914 6.551 1.00 0.00 ? ? ? ? ? 57 THR A HB 2 ATOM 3179 H HG1 . THR A 1 57 ? 4.816 6.075 6.503 1.00 0.00 ? ? ? ? ? 57 THR A HG1 2 ATOM 3180 H HG21 . THR A 1 57 ? 3.650 3.057 8.736 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 2 ATOM 3181 H HG22 . THR A 1 57 ? 4.546 4.347 9.574 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 2 ATOM 3182 H HG23 . THR A 1 57 ? 3.090 4.743 8.629 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 2 ATOM 3183 N N . THR A 1 58 ? 7.446 5.705 8.195 1.00 0.00 ? ? ? ? ? 58 THR A N 2 ATOM 3184 C CA . THR A 1 58 ? 8.281 6.551 9.031 1.00 0.00 ? ? ? ? ? 58 THR A CA 2 ATOM 3185 C C . THR A 1 58 ? 7.440 7.219 10.121 1.00 0.00 ? ? ? ? ? 58 THR A C 2 ATOM 3186 O O . THR A 1 58 ? 7.944 8.048 10.877 1.00 0.00 ? ? ? ? ? 58 THR A O 2 ATOM 3187 C CB . THR A 1 58 ? 9.002 7.548 8.123 1.00 0.00 ? ? ? ? ? 58 THR A CB 2 ATOM 3188 O OG1 . THR A 1 58 ? 7.981 8.460 7.729 1.00 0.00 ? ? ? ? ? 58 THR A OG1 2 ATOM 3189 C CG2 . THR A 1 58 ? 9.464 6.915 6.808 1.00 0.00 ? ? ? ? ? 58 THR A CG2 2 ATOM 3190 H H . THR A 1 58 ? 7.153 6.119 7.334 1.00 0.00 ? ? ? ? ? 58 THR A H 2 ATOM 3191 H HA . THR A 1 58 ? 9.014 5.920 9.534 1.00 0.00 ? ? ? ? ? 58 THR A HA 2 ATOM 3192 H HB . THR A 1 58 ? 9.837 8.016 8.644 1.00 0.00 ? ? ? ? ? 58 THR A HB 2 ATOM 3193 H HG1 . THR A 1 58 ? 7.794 9.105 8.469 1.00 0.00 ? ? ? ? ? 58 THR A HG1 2 ATOM 3194 H HG21 . THR A 1 58 ? 8.845 7.284 5.990 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 2 ATOM 3195 H HG22 . THR A 1 58 ? 10.505 7.180 6.624 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 2 ATOM 3196 H HG23 . THR A 1 58 ? 9.370 5.831 6.875 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 2 ATOM 3197 N N . ALA A 1 59 ? 6.174 6.833 10.167 1.00 0.00 ? ? ? ? ? 59 ALA A N 2 ATOM 3198 C CA . ALA A 1 59 ? 5.259 7.385 11.152 1.00 0.00 ? ? ? ? ? 59 ALA A CA 2 ATOM 3199 C C . ALA A 1 59 ? 4.208 6.332 11.512 1.00 0.00 ? ? ? ? ? 59 ALA A C 2 ATOM 3200 O O . ALA A 1 59 ? 3.069 6.405 11.053 1.00 0.00 ? ? ? ? ? 59 ALA A O 2 ATOM 3201 C CB . ALA A 1 59 ? 4.633 8.669 10.604 1.00 0.00 ? ? ? ? ? 59 ALA A CB 2 ATOM 3202 H H . ALA A 1 59 ? 5.772 6.158 9.548 1.00 0.00 ? ? ? ? ? 59 ALA A H 2 ATOM 3203 H HA . ALA A 1 59 ? 5.837 7.628 12.043 1.00 0.00 ? ? ? ? ? 59 ALA A HA 2 ATOM 3204 H HB1 . ALA A 1 59 ? 3.685 8.434 10.120 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 2 ATOM 3205 H HB2 . ALA A 1 59 ? 4.459 9.367 11.424 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 2 ATOM 3206 H HB3 . ALA A 1 59 ? 5.309 9.122 9.879 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 2 ATOM 3207 N N . PRO A 1 60 ? 4.640 5.353 12.351 1.00 0.00 ? ? ? ? ? 60 PRO A N 2 ATOM 3208 C CA . PRO A 1 60 ? 3.750 4.287 12.777 1.00 0.00 ? ? ? ? ? 60 PRO A CA 2 ATOM 3209 C C . PRO A 1 60 ? 2.752 4.791 13.823 1.00 0.00 ? ? ? ? ? 60 PRO A C 2 ATOM 3210 O O . PRO A 1 60 ? 1.748 4.135 14.094 1.00 0.00 ? ? ? ? ? 60 PRO A O 2 ATOM 3211 C CB . PRO A 1 60 ? 4.667 3.197 13.308 1.00 0.00 ? ? ? ? ? 60 PRO A CB 2 ATOM 3212 C CG . PRO A 1 60 ? 5.999 3.874 13.590 1.00 0.00 ? ? ? ? ? 60 PRO A CG 2 ATOM 3213 C CD . PRO A 1 60 ? 5.982 5.235 12.914 1.00 0.00 ? ? ? ? ? 60 PRO A CD 2 ATOM 3214 H HA . PRO A 1 60 ? 3.199 3.965 12.007 1.00 0.00 ? ? ? ? ? 60 PRO A HA 2 ATOM 3215 H HB2 . PRO A 1 60 ? 4.258 2.749 14.214 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 2 ATOM 3216 H HB3 . PRO A 1 60 ? 4.783 2.395 12.580 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 2 ATOM 3217 H HG2 . PRO A 1 60 ? 6.152 3.983 14.663 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 2 ATOM 3218 H HG3 . PRO A 1 60 ? 6.822 3.269 13.210 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 2 ATOM 3219 H HD2 . PRO A 1 60 ? 6.184 6.034 13.627 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 2 ATOM 3220 H HD3 . PRO A 1 60 ? 6.744 5.301 12.137 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 2 ATOM 3221 N N . GLU A 1 61 ? 3.065 5.951 14.381 1.00 0.00 ? ? ? ? ? 61 GLU A N 2 ATOM 3222 C CA . GLU A 1 61 ? 2.208 6.550 15.390 1.00 0.00 ? ? ? ? ? 61 GLU A CA 2 ATOM 3223 C C . GLU A 1 61 ? 1.442 7.736 14.800 1.00 0.00 ? ? ? ? ? 61 GLU A C 2 ATOM 3224 O O . GLU A 1 61 ? 0.961 8.596 15.536 1.00 0.00 ? ? ? ? ? 61 GLU A O 2 ATOM 3225 C CB . GLU A 1 61 ? 3.020 6.977 16.615 1.00 0.00 ? ? ? ? ? 61 GLU A CB 2 ATOM 3226 C CG . GLU A 1 61 ? 4.070 8.025 16.239 1.00 0.00 ? ? ? ? ? 61 GLU A CG 2 ATOM 3227 C CD . GLU A 1 61 ? 4.797 8.543 17.481 1.00 0.00 ? ? ? ? ? 61 GLU A CD 2 ATOM 3228 O OE1 . GLU A 1 61 ? 5.194 7.689 18.304 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 2 ATOM 3229 O OE2 . GLU A 1 61 ? 4.939 9.781 17.581 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 2 ATOM 3230 H H . GLU A 1 61 ? 3.884 6.478 14.154 1.00 0.00 ? ? ? ? ? 61 GLU A H 2 ATOM 3231 H HA . GLU A 1 61 ? 1.510 5.765 15.681 1.00 0.00 ? ? ? ? ? 61 GLU A HA 2 ATOM 3232 H HB2 . GLU A 1 61 ? 2.352 7.382 17.375 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 2 ATOM 3233 H HB3 . GLU A 1 61 ? 3.510 6.107 17.052 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 2 ATOM 3234 H HG2 . GLU A 1 61 ? 4.790 7.590 15.546 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 2 ATOM 3235 H HG3 . GLU A 1 61 ? 3.590 8.855 15.721 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 2 ATOM 3236 N N . LYS A 1 62 ? 1.352 7.742 13.478 1.00 0.00 ? ? ? ? ? 62 LYS A N 2 ATOM 3237 C CA . LYS A 1 62 ? 0.652 8.808 12.781 1.00 0.00 ? ? ? ? ? 62 LYS A CA 2 ATOM 3238 C C . LYS A 1 62 ? -0.423 8.200 11.877 1.00 0.00 ? ? ? ? ? 62 LYS A C 2 ATOM 3239 O O . LYS A 1 62 ? -1.547 8.695 11.824 1.00 0.00 ? ? ? ? ? 62 LYS A O 2 ATOM 3240 C CB . LYS A 1 62 ? 1.644 9.705 12.039 1.00 0.00 ? ? ? ? ? 62 LYS A CB 2 ATOM 3241 C CG . LYS A 1 62 ? 2.118 10.854 12.932 1.00 0.00 ? ? ? ? ? 62 LYS A CG 2 ATOM 3242 C CD . LYS A 1 62 ? 3.044 11.799 12.163 1.00 0.00 ? ? ? ? ? 62 LYS A CD 2 ATOM 3243 C CE . LYS A 1 62 ? 2.315 12.438 10.979 1.00 0.00 ? ? ? ? ? 62 LYS A CE 2 ATOM 3244 N NZ . LYS A 1 62 ? 2.334 13.913 11.095 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 2 ATOM 3245 H H . LYS A 1 62 ? 1.746 7.038 12.887 1.00 0.00 ? ? ? ? ? 62 LYS A H 2 ATOM 3246 H HA . LYS A 1 62 ? 0.161 9.424 13.535 1.00 0.00 ? ? ? ? ? 62 LYS A HA 2 ATOM 3247 H HB2 . LYS A 1 62 ? 2.502 9.115 11.714 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 2 ATOM 3248 H HB3 . LYS A 1 62 ? 1.176 10.107 11.141 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 2 ATOM 3249 H HG2 . LYS A 1 62 ? 1.257 11.407 13.306 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 2 ATOM 3250 H HG3 . LYS A 1 62 ? 2.641 10.453 13.800 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 2 ATOM 3251 H HD2 . LYS A 1 62 ? 3.411 12.578 12.832 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 2 ATOM 3252 H HD3 . LYS A 1 62 ? 3.915 11.250 11.806 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 2 ATOM 3253 H HE2 . LYS A 1 62 ? 2.789 12.134 10.046 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 2 ATOM 3254 H HE3 . LYS A 1 62 ? 1.286 12.083 10.944 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 2 ATOM 3255 H HZ1 . LYS A 1 62 ? 2.346 14.319 10.181 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 2 ATOM 3256 H HZ2 . LYS A 1 62 ? 1.517 14.220 11.584 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 2 ATOM 3257 H HZ3 . LYS A 1 62 ? 3.150 14.199 11.597 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 2 ATOM 3258 N N . TYR A 1 63 ? -0.038 7.136 11.188 1.00 0.00 ? ? ? ? ? 63 TYR A N 2 ATOM 3259 C CA . TYR A 1 63 ? -0.955 6.455 10.289 1.00 0.00 ? ? ? ? ? 63 TYR A CA 2 ATOM 3260 C C . TYR A 1 63 ? -1.355 5.088 10.846 1.00 0.00 ? ? ? ? ? 63 TYR A C 2 ATOM 3261 O O . TYR A 1 63 ? -0.515 4.355 11.366 1.00 0.00 ? ? ? ? ? 63 TYR A O 2 ATOM 3262 C CB . TYR A 1 63 ? -0.189 6.255 8.979 1.00 0.00 ? ? ? ? ? 63 TYR A CB 2 ATOM 3263 C CG . TYR A 1 63 ? 0.514 7.515 8.470 1.00 0.00 ? ? ? ? ? 63 TYR A CG 2 ATOM 3264 C CD1 . TYR A 1 63 ? 1.889 7.615 8.543 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 2 ATOM 3265 C CD2 . TYR A 1 63 ? -0.226 8.551 7.939 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 2 ATOM 3266 C CE1 . TYR A 1 63 ? 2.550 8.800 8.064 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 2 ATOM 3267 C CE2 . TYR A 1 63 ? 0.436 9.737 7.460 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 2 ATOM 3268 C CZ . TYR A 1 63 ? 1.791 9.803 7.546 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 2 ATOM 3269 O OH . TYR A 1 63 ? 2.416 10.923 7.093 1.00 0.00 ? ? ? ? ? 63 TYR A OH 2 ATOM 3270 H H . TYR A 1 63 ? 0.879 6.739 11.237 1.00 0.00 ? ? ? ? ? 63 TYR A H 2 ATOM 3271 H HA . TYR A 1 63 ? -1.847 7.073 10.187 1.00 0.00 ? ? ? ? ? 63 TYR A HA 2 ATOM 3272 H HB2 . TYR A 1 63 ? 0.553 5.469 9.121 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 2 ATOM 3273 H HB3 . TYR A 1 63 ? -0.883 5.904 8.215 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 2 ATOM 3274 H HD1 . TYR A 1 63 ? 2.473 6.796 8.963 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 2 ATOM 3275 H HD2 . TYR A 1 63 ? -1.312 8.472 7.882 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 2 ATOM 3276 H HE1 . TYR A 1 63 ? 3.635 8.892 8.115 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 2 ATOM 3277 H HE2 . TYR A 1 63 ? -0.137 10.563 7.038 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 2 ATOM 3278 H HH . TYR A 1 63 ? 2.959 11.332 7.827 1.00 0.00 ? ? ? ? ? 63 TYR A HH 2 ATOM 3279 N N . ARG A 1 64 ? -2.639 4.786 10.718 1.00 0.00 ? ? ? ? ? 64 ARG A N 2 ATOM 3280 C CA . ARG A 1 64 ? -3.161 3.519 11.203 1.00 0.00 ? ? ? ? ? 64 ARG A CA 2 ATOM 3281 C C . ARG A 1 64 ? -3.104 2.464 10.097 1.00 0.00 ? ? ? ? ? 64 ARG A C 2 ATOM 3282 O O . ARG A 1 64 ? -3.889 2.508 9.150 1.00 0.00 ? ? ? ? ? 64 ARG A O 2 ATOM 3283 C CB . ARG A 1 64 ? -4.607 3.667 11.683 1.00 0.00 ? ? ? ? ? 64 ARG A CB 2 ATOM 3284 C CG . ARG A 1 64 ? -5.033 2.458 12.518 1.00 0.00 ? ? ? ? ? 64 ARG A CG 2 ATOM 3285 C CD . ARG A 1 64 ? -6.020 1.580 11.747 1.00 0.00 ? ? ? ? ? 64 ARG A CD 2 ATOM 3286 N NE . ARG A 1 64 ? -7.208 1.297 12.584 1.00 0.00 ? ? ? ? ? 64 ARG A NE 2 ATOM 3287 C CZ . ARG A 1 64 ? -7.186 0.534 13.685 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 2 ATOM 3288 N NH1 . ARG A 1 64 ? -6.038 -0.028 14.088 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 2 ATOM 3289 N NH2 . ARG A 1 64 ? -8.311 0.332 14.383 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 2 ATOM 3290 H H . ARG A 1 64 ? -3.316 5.387 10.294 1.00 0.00 ? ? ? ? ? 64 ARG A H 2 ATOM 3291 H HA . ARG A 1 64 ? -2.512 3.250 12.036 1.00 0.00 ? ? ? ? ? 64 ARG A HA 2 ATOM 3292 H HB2 . ARG A 1 64 ? -4.705 4.576 12.276 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 2 ATOM 3293 H HB3 . ARG A 1 64 ? -5.270 3.773 10.824 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 2 ATOM 3294 H HG2 . ARG A 1 64 ? -4.156 1.872 12.791 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 2 ATOM 3295 H HG3 . ARG A 1 64 ? -5.491 2.797 13.447 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 2 ATOM 3296 H HD2 . ARG A 1 64 ? -6.324 2.080 10.828 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 2 ATOM 3297 H HD3 . ARG A 1 64 ? -5.539 0.646 11.457 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 2 ATOM 3298 H HE . ARG A 1 64 ? -8.081 1.701 12.311 1.00 0.00 ? ? ? ? ? 64 ARG A HE 2 ATOM 3299 H HH11 . ARG A 1 64 ? -5.198 0.122 13.568 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 2 ATOM 3300 H HH12 . ARG A 1 64 ? -6.021 -0.598 14.910 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 2 ATOM 3301 H HH21 . ARG A 1 64 ? -9.168 0.751 14.082 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 2 ATOM 3302 H HH22 . ARG A 1 64 ? -8.295 -0.238 15.205 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 2 ATOM 3303 N N . VAL A 1 65 ? -2.168 1.539 10.253 1.00 0.00 ? ? ? ? ? 65 VAL A N 2 ATOM 3304 C CA . VAL A 1 65 ? -1.998 0.474 9.279 1.00 0.00 ? ? ? ? ? 65 VAL A CA 2 ATOM 3305 C C . VAL A 1 65 ? -2.637 -0.808 9.815 1.00 0.00 ? ? ? ? ? 65 VAL A C 2 ATOM 3306 O O . VAL A 1 65 ? -2.270 -1.287 10.887 1.00 0.00 ? ? ? ? ? 65 VAL A O 2 ATOM 3307 C CB . VAL A 1 65 ? -0.515 0.307 8.940 1.00 0.00 ? ? ? ? ? 65 VAL A CB 2 ATOM 3308 C CG1 . VAL A 1 65 ? -0.315 -0.770 7.871 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 2 ATOM 3309 C CG2 . VAL A 1 65 ? 0.101 1.637 8.500 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 2 ATOM 3310 H H . VAL A 1 65 ? -1.533 1.511 11.025 1.00 0.00 ? ? ? ? ? 65 VAL A H 2 ATOM 3311 H HA . VAL A 1 65 ? -2.520 0.773 8.370 1.00 0.00 ? ? ? ? ? 65 VAL A HA 2 ATOM 3312 H HB . VAL A 1 65 ? 0.001 -0.018 9.843 1.00 0.00 ? ? ? ? ? 65 VAL A HB 2 ATOM 3313 H HG11 . VAL A 1 65 ? -1.286 -1.107 7.510 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 2 ATOM 3314 H HG12 . VAL A 1 65 ? 0.258 -0.356 7.041 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 2 ATOM 3315 H HG13 . VAL A 1 65 ? 0.226 -1.613 8.301 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 2 ATOM 3316 H HG21 . VAL A 1 65 ? -0.387 1.979 7.587 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 2 ATOM 3317 H HG22 . VAL A 1 65 ? -0.039 2.379 9.287 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 2 ATOM 3318 H HG23 . VAL A 1 65 ? 1.166 1.500 8.314 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 2 ATOM 3319 N N . LYS A 1 66 ? -3.582 -1.327 9.045 1.00 0.00 ? ? ? ? ? 66 LYS A N 2 ATOM 3320 C CA . LYS A 1 66 ? -4.275 -2.544 9.430 1.00 0.00 ? ? ? ? ? 66 LYS A CA 2 ATOM 3321 C C . LYS A 1 66 ? -4.980 -3.133 8.206 1.00 0.00 ? ? ? ? ? 66 LYS A C 2 ATOM 3322 O O . LYS A 1 66 ? -5.710 -2.431 7.508 1.00 0.00 ? ? ? ? ? 66 LYS A O 2 ATOM 3323 C CB . LYS A 1 66 ? -5.213 -2.278 10.609 1.00 0.00 ? ? ? ? ? 66 LYS A CB 2 ATOM 3324 C CG . LYS A 1 66 ? -5.487 -3.562 11.393 1.00 0.00 ? ? ? ? ? 66 LYS A CG 2 ATOM 3325 C CD . LYS A 1 66 ? -6.534 -4.424 10.685 1.00 0.00 ? ? ? ? ? 66 LYS A CD 2 ATOM 3326 C CE . LYS A 1 66 ? -7.801 -3.617 10.393 1.00 0.00 ? ? ? ? ? 66 LYS A CE 2 ATOM 3327 N NZ . LYS A 1 66 ? -8.973 -4.515 10.280 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 2 ATOM 3328 H H . LYS A 1 66 ? -3.874 -0.931 8.175 1.00 0.00 ? ? ? ? ? 66 LYS A H 2 ATOM 3329 H HA . LYS A 1 66 ? -3.523 -3.256 9.770 1.00 0.00 ? ? ? ? ? 66 LYS A HA 2 ATOM 3330 H HB2 . LYS A 1 66 ? -4.770 -1.532 11.269 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 2 ATOM 3331 H HB3 . LYS A 1 66 ? -6.152 -1.862 10.245 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 2 ATOM 3332 H HG2 . LYS A 1 66 ? -4.562 -4.128 11.507 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 2 ATOM 3333 H HG3 . LYS A 1 66 ? -5.833 -3.314 12.396 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 2 ATOM 3334 H HD2 . LYS A 1 66 ? -6.122 -4.811 9.753 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 2 ATOM 3335 H HD3 . LYS A 1 66 ? -6.782 -5.285 11.306 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 2 ATOM 3336 H HE2 . LYS A 1 66 ? -7.968 -2.890 11.188 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 2 ATOM 3337 H HE3 . LYS A 1 66 ? -7.676 -3.055 9.468 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 2 ATOM 3338 H HZ1 . LYS A 1 66 ? -9.617 -4.316 11.019 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 2 ATOM 3339 H HZ2 . LYS A 1 66 ? -9.421 -4.368 9.398 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 2 ATOM 3340 H HZ3 . LYS A 1 66 ? -8.671 -5.466 10.347 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 2 ATOM 3341 N N . PRO A 1 67 ? -4.730 -4.450 7.976 1.00 0.00 ? ? ? ? ? 67 PRO A N 2 ATOM 3342 C CA . PRO A 1 67 ? -3.852 -5.208 8.852 1.00 0.00 ? ? ? ? ? 67 PRO A CA 2 ATOM 3343 C C . PRO A 1 67 ? -2.386 -4.850 8.602 1.00 0.00 ? ? ? ? ? 67 PRO A C 2 ATOM 3344 O O . PRO A 1 67 ? -1.960 -4.726 7.454 1.00 0.00 ? ? ? ? ? 67 PRO A O 2 ATOM 3345 C CB . PRO A 1 67 ? -4.166 -6.666 8.557 1.00 0.00 ? ? ? ? ? 67 PRO A CB 2 ATOM 3346 C CG . PRO A 1 67 ? -4.866 -6.677 7.207 1.00 0.00 ? ? ? ? ? 67 PRO A CG 2 ATOM 3347 C CD . PRO A 1 67 ? -5.273 -5.249 6.882 1.00 0.00 ? ? ? ? ? 67 PRO A CD 2 ATOM 3348 H HA . PRO A 1 67 ? -4.031 -4.977 9.808 1.00 0.00 ? ? ? ? ? 67 PRO A HA 2 ATOM 3349 H HB2 . PRO A 1 67 ? -3.255 -7.264 8.529 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 2 ATOM 3350 H HB3 . PRO A 1 67 ? -4.804 -7.092 9.331 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 2 ATOM 3351 H HG2 . PRO A 1 67 ? -4.203 -7.070 6.437 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 2 ATOM 3352 H HG3 . PRO A 1 67 ? -5.741 -7.326 7.236 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 2 ATOM 3353 H HD2 . PRO A 1 67 ? -4.869 -4.931 5.921 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 2 ATOM 3354 H HD3 . PRO A 1 67 ? -6.357 -5.150 6.820 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 2 ATOM 3355 N N . SER A 1 68 ? -1.653 -4.696 9.695 1.00 0.00 ? ? ? ? ? 68 SER A N 2 ATOM 3356 C CA . SER A 1 68 ? -0.243 -4.355 9.609 1.00 0.00 ? ? ? ? ? 68 SER A CA 2 ATOM 3357 C C . SER A 1 68 ? 0.609 -5.523 10.108 1.00 0.00 ? ? ? ? ? 68 SER A C 2 ATOM 3358 O O . SER A 1 68 ? 1.647 -5.315 10.735 1.00 0.00 ? ? ? ? ? 68 SER A O 2 ATOM 3359 C CB . SER A 1 68 ? 0.067 -3.090 10.411 1.00 0.00 ? ? ? ? ? 68 SER A CB 2 ATOM 3360 O OG . SER A 1 68 ? -0.193 -3.262 11.802 1.00 0.00 ? ? ? ? ? 68 SER A OG 2 ATOM 3361 H H . SER A 1 68 ? -2.007 -4.799 10.624 1.00 0.00 ? ? ? ? ? 68 SER A H 2 ATOM 3362 H HA . SER A 1 68 ? -0.055 -4.169 8.551 1.00 0.00 ? ? ? ? ? 68 SER A HA 2 ATOM 3363 H HB2 . SER A 1 68 ? 1.114 -2.818 10.270 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 2 ATOM 3364 H HB3 . SER A 1 68 ? -0.531 -2.262 10.030 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 2 ATOM 3365 H HG . SER A 1 68 ? -0.777 -2.521 12.134 1.00 0.00 ? ? ? ? ? 68 SER A HG 2 ATOM 3366 N N . ASN A 1 69 ? 0.139 -6.726 9.812 1.00 0.00 ? ? ? ? ? 69 ASN A N 2 ATOM 3367 C CA . ASN A 1 69 ? 0.846 -7.927 10.223 1.00 0.00 ? ? ? ? ? 69 ASN A CA 2 ATOM 3368 C C . ASN A 1 69 ? -0.028 -9.150 9.938 1.00 0.00 ? ? ? ? ? 69 ASN A C 2 ATOM 3369 O O . ASN A 1 69 ? -0.980 -9.421 10.669 1.00 0.00 ? ? ? ? ? 69 ASN A O 2 ATOM 3370 C CB . ASN A 1 69 ? 1.149 -7.902 11.723 1.00 0.00 ? ? ? ? ? 69 ASN A CB 2 ATOM 3371 C CG . ASN A 1 69 ? -0.088 -7.494 12.525 1.00 0.00 ? ? ? ? ? 69 ASN A CG 2 ATOM 3372 O OD1 . ASN A 1 69 ? -0.636 -6.416 12.366 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 2 ATOM 3373 N ND2 . ASN A 1 69 ? -0.495 -8.414 13.395 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 2 ATOM 3374 H H . ASN A 1 69 ? -0.705 -6.886 9.302 1.00 0.00 ? ? ? ? ? 69 ASN A H 2 ATOM 3375 H HA . ASN A 1 69 ? 1.768 -7.930 9.643 1.00 0.00 ? ? ? ? ? 69 ASN A HA 2 ATOM 3376 H HB2 . ASN A 1 69 ? 1.489 -8.886 12.045 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 2 ATOM 3377 H HB3 . ASN A 1 69 ? 1.962 -7.203 11.921 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 2 ATOM 3378 H HD21 . ASN A 1 69 ? 0.000 -9.279 13.477 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 2 ATOM 3379 H HD22 . ASN A 1 69 ? -1.297 -8.241 13.968 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 2 ATOM 3380 N N . SER A 1 70 ? 0.326 -9.856 8.875 1.00 0.00 ? ? ? ? ? 70 SER A N 2 ATOM 3381 C CA . SER A 1 70 ? -0.414 -11.044 8.484 1.00 0.00 ? ? ? ? ? 70 SER A CA 2 ATOM 3382 C C . SER A 1 70 ? 0.152 -11.609 7.181 1.00 0.00 ? ? ? ? ? 70 SER A C 2 ATOM 3383 O O . SER A 1 70 ? 1.286 -11.307 6.810 1.00 0.00 ? ? ? ? ? 70 SER A O 2 ATOM 3384 C CB . SER A 1 70 ? -1.905 -10.737 8.326 1.00 0.00 ? ? ? ? ? 70 SER A CB 2 ATOM 3385 O OG . SER A 1 70 ? -2.723 -11.817 8.767 1.00 0.00 ? ? ? ? ? 70 SER A OG 2 ATOM 3386 H H . SER A 1 70 ? 1.101 -9.629 8.286 1.00 0.00 ? ? ? ? ? 70 SER A H 2 ATOM 3387 H HA . SER A 1 70 ? -0.275 -11.752 9.301 1.00 0.00 ? ? ? ? ? 70 SER A HA 2 ATOM 3388 H HB2 . SER A 1 70 ? -2.152 -9.839 8.893 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 2 ATOM 3389 H HB3 . SER A 1 70 ? -2.122 -10.522 7.280 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 2 ATOM 3390 H HG . SER A 1 70 ? -3.139 -11.593 9.648 1.00 0.00 ? ? ? ? ? 70 SER A HG 2 ATOM 3391 N N . SER A 1 71 ? -0.662 -12.420 6.521 1.00 0.00 ? ? ? ? ? 71 SER A N 2 ATOM 3392 C CA . SER A 1 71 ? -0.255 -13.030 5.266 1.00 0.00 ? ? ? ? ? 71 SER A CA 2 ATOM 3393 C C . SER A 1 71 ? -1.418 -13.006 4.272 1.00 0.00 ? ? ? ? ? 71 SER A C 2 ATOM 3394 O O . SER A 1 71 ? -2.569 -12.820 4.662 1.00 0.00 ? ? ? ? ? 71 SER A O 2 ATOM 3395 C CB . SER A 1 71 ? 0.228 -14.466 5.483 1.00 0.00 ? ? ? ? ? 71 SER A CB 2 ATOM 3396 O OG . SER A 1 71 ? -0.626 -15.417 4.854 1.00 0.00 ? ? ? ? ? 71 SER A OG 2 ATOM 3397 H H . SER A 1 71 ? -1.582 -12.661 6.830 1.00 0.00 ? ? ? ? ? 71 SER A H 2 ATOM 3398 H HA . SER A 1 71 ? 0.572 -12.420 4.903 1.00 0.00 ? ? ? ? ? 71 SER A HA 2 ATOM 3399 H HB2 . SER A 1 71 ? 1.239 -14.571 5.090 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 2 ATOM 3400 H HB3 . SER A 1 71 ? 0.278 -14.674 6.552 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 2 ATOM 3401 H HG . SER A 1 71 ? -0.358 -16.344 5.117 1.00 0.00 ? ? ? ? ? 71 SER A HG 2 ATOM 3402 N N . CYS A 1 72 ? -1.076 -13.196 3.006 1.00 0.00 ? ? ? ? ? 72 CYS A N 2 ATOM 3403 C CA . CYS A 1 72 ? -2.077 -13.198 1.953 1.00 0.00 ? ? ? ? ? 72 CYS A CA 2 ATOM 3404 C C . CYS A 1 72 ? -1.974 -14.524 1.196 1.00 0.00 ? ? ? ? ? 72 CYS A C 2 ATOM 3405 O O . CYS A 1 72 ? -0.960 -14.803 0.559 1.00 0.00 ? ? ? ? ? 72 CYS A O 2 ATOM 3406 C CB . CYS A 1 72 ? -1.919 -11.995 1.021 1.00 0.00 ? ? ? ? ? 72 CYS A CB 2 ATOM 3407 S SG . CYS A 1 72 ? -3.122 -12.107 -0.354 1.00 0.00 ? ? ? ? ? 72 CYS A SG 2 ATOM 3408 H H . CYS A 1 72 ? -0.137 -13.346 2.697 1.00 0.00 ? ? ? ? ? 72 CYS A H 2 ATOM 3409 H HA . CYS A 1 72 ? -3.046 -13.106 2.442 1.00 0.00 ? ? ? ? ? 72 CYS A HA 2 ATOM 3410 H HB2 . CYS A 1 72 ? -2.075 -11.071 1.577 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 2 ATOM 3411 H HB3 . CYS A 1 72 ? -0.904 -11.962 0.625 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 2 ATOM 3412 H HG . CYS A 1 72 ? -2.587 -13.185 -0.920 1.00 0.00 ? ? ? ? ? 72 CYS A HG 2 ATOM 3413 N N . ASP A 1 73 ? -3.040 -15.306 1.290 1.00 0.00 ? ? ? ? ? 73 ASP A N 2 ATOM 3414 C CA . ASP A 1 73 ? -3.083 -16.596 0.622 1.00 0.00 ? ? ? ? ? 73 ASP A CA 2 ATOM 3415 C C . ASP A 1 73 ? -2.702 -16.416 -0.849 1.00 0.00 ? ? ? ? ? 73 ASP A C 2 ATOM 3416 O O . ASP A 1 73 ? -2.767 -15.309 -1.380 1.00 0.00 ? ? ? ? ? 73 ASP A O 2 ATOM 3417 C CB . ASP A 1 73 ? -4.488 -17.197 0.677 1.00 0.00 ? ? ? ? ? 73 ASP A CB 2 ATOM 3418 C CG . ASP A 1 73 ? -4.902 -17.753 2.041 1.00 0.00 ? ? ? ? ? 73 ASP A CG 2 ATOM 3419 O OD1 . ASP A 1 73 ? -4.344 -17.261 3.046 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 2 ATOM 3420 O OD2 . ASP A 1 73 ? -5.766 -18.656 2.048 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 2 ATOM 3421 H H . ASP A 1 73 ? -3.861 -15.072 1.810 1.00 0.00 ? ? ? ? ? 73 ASP A H 2 ATOM 3422 H HA . ASP A 1 73 ? -2.374 -17.222 1.163 1.00 0.00 ? ? ? ? ? 73 ASP A HA 2 ATOM 3423 H HB2 . ASP A 1 73 ? -5.207 -16.433 0.380 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 2 ATOM 3424 H HB3 . ASP A 1 73 ? -4.553 -17.999 -0.059 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 2 ATOM 3425 N N . PRO A 1 74 ? -2.303 -17.552 -1.481 1.00 0.00 ? ? ? ? ? 74 PRO A N 2 ATOM 3426 C CA . PRO A 1 74 ? -1.911 -17.531 -2.881 1.00 0.00 ? ? ? ? ? 74 PRO A CA 2 ATOM 3427 C C . PRO A 1 74 ? -3.136 -17.413 -3.791 1.00 0.00 ? ? ? ? ? 74 PRO A C 2 ATOM 3428 O O . PRO A 1 74 ? -4.132 -18.105 -3.589 1.00 0.00 ? ? ? ? ? 74 PRO A O 2 ATOM 3429 C CB . PRO A 1 74 ? -1.136 -18.821 -3.092 1.00 0.00 ? ? ? ? ? 74 PRO A CB 2 ATOM 3430 C CG . PRO A 1 74 ? -1.517 -19.731 -1.935 1.00 0.00 ? ? ? ? ? 74 PRO A CG 2 ATOM 3431 C CD . PRO A 1 74 ? -2.213 -18.881 -0.884 1.00 0.00 ? ? ? ? ? 74 PRO A CD 2 ATOM 3432 H HA . PRO A 1 74 ? -1.350 -16.726 -3.072 1.00 0.00 ? ? ? ? ? 74 PRO A HA 2 ATOM 3433 H HB2 . PRO A 1 74 ? -1.391 -19.278 -4.048 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 2 ATOM 3434 H HB3 . PRO A 1 74 ? -0.062 -18.634 -3.104 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 2 ATOM 3435 H HG2 . PRO A 1 74 ? -2.176 -20.529 -2.278 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 2 ATOM 3436 H HG3 . PRO A 1 74 ? -0.631 -20.207 -1.516 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 2 ATOM 3437 H HD2 . PRO A 1 74 ? -3.201 -19.276 -0.646 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 2 ATOM 3438 H HD3 . PRO A 1 74 ? -1.646 -18.860 0.047 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 2 ATOM 3439 N N . GLY A 1 75 ? -3.020 -16.532 -4.773 1.00 0.00 ? ? ? ? ? 75 GLY A N 2 ATOM 3440 C CA . GLY A 1 75 ? -4.105 -16.315 -5.715 1.00 0.00 ? ? ? ? ? 75 GLY A CA 2 ATOM 3441 C C . GLY A 1 75 ? -5.260 -15.556 -5.056 1.00 0.00 ? ? ? ? ? 75 GLY A C 2 ATOM 3442 O O . GLY A 1 75 ? -6.423 -15.780 -5.388 1.00 0.00 ? ? ? ? ? 75 GLY A O 2 ATOM 3443 H H . GLY A 1 75 ? -2.206 -15.973 -4.931 1.00 0.00 ? ? ? ? ? 75 GLY A H 2 ATOM 3444 H HA2 . GLY A 1 75 ? -3.739 -15.752 -6.574 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 2 ATOM 3445 H HA3 . GLY A 1 75 ? -4.463 -17.273 -6.091 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 2 ATOM 3446 N N . ALA A 1 76 ? -4.897 -14.676 -4.135 1.00 0.00 ? ? ? ? ? 76 ALA A N 2 ATOM 3447 C CA . ALA A 1 76 ? -5.888 -13.883 -3.427 1.00 0.00 ? ? ? ? ? 76 ALA A CA 2 ATOM 3448 C C . ALA A 1 76 ? -5.409 -12.433 -3.342 1.00 0.00 ? ? ? ? ? 76 ALA A C 2 ATOM 3449 O O . ALA A 1 76 ? -4.339 -12.098 -3.848 1.00 0.00 ? ? ? ? ? 76 ALA A O 2 ATOM 3450 C CB . ALA A 1 76 ? -6.141 -14.495 -2.048 1.00 0.00 ? ? ? ? ? 76 ALA A CB 2 ATOM 3451 H H . ALA A 1 76 ? -3.949 -14.500 -3.872 1.00 0.00 ? ? ? ? ? 76 ALA A H 2 ATOM 3452 H HA . ALA A 1 76 ? -6.814 -13.919 -4.001 1.00 0.00 ? ? ? ? ? 76 ALA A HA 2 ATOM 3453 H HB1 . ALA A 1 76 ? -6.287 -15.571 -2.148 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 2 ATOM 3454 H HB2 . ALA A 1 76 ? -5.283 -14.304 -1.403 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 2 ATOM 3455 H HB3 . ALA A 1 76 ? -7.032 -14.047 -1.609 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 2 ATOM 3456 N N . SER A 1 77 ? -6.225 -11.610 -2.699 1.00 0.00 ? ? ? ? ? 77 SER A N 2 ATOM 3457 C CA . SER A 1 77 ? -5.898 -10.203 -2.542 1.00 0.00 ? ? ? ? ? 77 SER A CA 2 ATOM 3458 C C . SER A 1 77 ? -6.319 -9.720 -1.153 1.00 0.00 ? ? ? ? ? 77 SER A C 2 ATOM 3459 O O . SER A 1 77 ? -7.435 -9.990 -0.710 1.00 0.00 ? ? ? ? ? 77 SER A O 2 ATOM 3460 C CB . SER A 1 77 ? -6.570 -9.357 -3.625 1.00 0.00 ? ? ? ? ? 77 SER A CB 2 ATOM 3461 O OG . SER A 1 77 ? -7.842 -9.879 -3.997 1.00 0.00 ? ? ? ? ? 77 SER A OG 2 ATOM 3462 H H . SER A 1 77 ? -7.094 -11.890 -2.291 1.00 0.00 ? ? ? ? ? 77 SER A H 2 ATOM 3463 H HA . SER A 1 77 ? -4.815 -10.144 -2.655 1.00 0.00 ? ? ? ? ? 77 SER A HA 2 ATOM 3464 H HB2 . SER A 1 77 ? -6.689 -8.335 -3.264 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 2 ATOM 3465 H HB3 . SER A 1 77 ? -5.925 -9.312 -4.502 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 2 ATOM 3466 H HG . SER A 1 77 ? -8.167 -10.519 -3.300 1.00 0.00 ? ? ? ? ? 77 SER A HG 2 ATOM 3467 N N . ILE A 1 78 ? -5.404 -9.015 -0.504 1.00 0.00 ? ? ? ? ? 78 ILE A N 2 ATOM 3468 C CA . ILE A 1 78 ? -5.667 -8.492 0.826 1.00 0.00 ? ? ? ? ? 78 ILE A CA 2 ATOM 3469 C C . ILE A 1 78 ? -5.920 -6.985 0.736 1.00 0.00 ? ? ? ? ? 78 ILE A C 2 ATOM 3470 O O . ILE A 1 78 ? -5.699 -6.376 -0.309 1.00 0.00 ? ? ? ? ? 78 ILE A O 2 ATOM 3471 C CB . ILE A 1 78 ? -4.535 -8.869 1.784 1.00 0.00 ? ? ? ? ? 78 ILE A CB 2 ATOM 3472 C CG1 . ILE A 1 78 ? -5.035 -8.923 3.229 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 2 ATOM 3473 C CG2 . ILE A 1 78 ? -3.344 -7.922 1.624 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 2 ATOM 3474 C CD1 . ILE A 1 78 ? -4.461 -10.137 3.962 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 2 ATOM 3475 H H . ILE A 1 78 ? -4.500 -8.800 -0.871 1.00 0.00 ? ? ? ? ? 78 ILE A H 2 ATOM 3476 H HA . ILE A 1 78 ? -6.574 -8.973 1.193 1.00 0.00 ? ? ? ? ? 78 ILE A HA 2 ATOM 3477 H HB . ILE A 1 78 ? -4.188 -9.869 1.525 1.00 0.00 ? ? ? ? ? 78 ILE A HB 2 ATOM 3478 H HG12 . ILE A 1 78 ? -4.749 -8.010 3.751 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 2 ATOM 3479 H HG13 . ILE A 1 78 ? -6.124 -8.969 3.240 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 2 ATOM 3480 H HG21 . ILE A 1 78 ? -2.416 -8.486 1.724 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 2 ATOM 3481 H HG22 . ILE A 1 78 ? -3.380 -7.455 0.640 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 2 ATOM 3482 H HG23 . ILE A 1 78 ? -3.386 -7.152 2.394 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 2 ATOM 3483 H HD11 . ILE A 1 78 ? -3.716 -10.624 3.332 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 2 ATOM 3484 H HD12 . ILE A 1 78 ? -3.994 -9.812 4.892 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 2 ATOM 3485 H HD13 . ILE A 1 78 ? -5.264 -10.840 4.185 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 2 ATOM 3486 N N . ASP A 1 79 ? -6.381 -6.428 1.846 1.00 0.00 ? ? ? ? ? 79 ASP A N 2 ATOM 3487 C CA . ASP A 1 79 ? -6.666 -5.004 1.906 1.00 0.00 ? ? ? ? ? 79 ASP A CA 2 ATOM 3488 C C . ASP A 1 79 ? -6.003 -4.407 3.148 1.00 0.00 ? ? ? ? ? 79 ASP A C 2 ATOM 3489 O O . ASP A 1 79 ? -6.285 -4.826 4.270 1.00 0.00 ? ? ? ? ? 79 ASP A O 2 ATOM 3490 C CB . ASP A 1 79 ? -8.172 -4.748 2.005 1.00 0.00 ? ? ? ? ? 79 ASP A CB 2 ATOM 3491 C CG . ASP A 1 79 ? -8.757 -4.870 3.413 1.00 0.00 ? ? ? ? ? 79 ASP A CG 2 ATOM 3492 O OD1 . ASP A 1 79 ? -9.366 -3.875 3.862 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 2 ATOM 3493 O OD2 . ASP A 1 79 ? -8.583 -5.955 4.008 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 2 ATOM 3494 H H . ASP A 1 79 ? -6.558 -6.930 2.693 1.00 0.00 ? ? ? ? ? 79 ASP A H 2 ATOM 3495 H HA . ASP A 1 79 ? -6.265 -4.592 0.980 1.00 0.00 ? ? ? ? ? 79 ASP A HA 2 ATOM 3496 H HB2 . ASP A 1 79 ? -8.380 -3.747 1.626 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 2 ATOM 3497 H HB3 . ASP A 1 79 ? -8.688 -5.451 1.351 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 2 ATOM 3498 N N . ILE A 1 80 ? -5.133 -3.437 2.907 1.00 0.00 ? ? ? ? ? 80 ILE A N 2 ATOM 3499 C CA . ILE A 1 80 ? -4.427 -2.778 3.992 1.00 0.00 ? ? ? ? ? 80 ILE A CA 2 ATOM 3500 C C . ILE A 1 80 ? -4.837 -1.304 4.041 1.00 0.00 ? ? ? ? ? 80 ILE A C 2 ATOM 3501 O O . ILE A 1 80 ? -4.397 -0.506 3.216 1.00 0.00 ? ? ? ? ? 80 ILE A O 2 ATOM 3502 C CB . ILE A 1 80 ? -2.918 -2.992 3.858 1.00 0.00 ? ? ? ? ? 80 ILE A CB 2 ATOM 3503 C CG1 . ILE A 1 80 ? -2.608 -4.392 3.324 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 2 ATOM 3504 C CG2 . ILE A 1 80 ? -2.204 -2.712 5.182 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 2 ATOM 3505 C CD1 . ILE A 1 80 ? -3.068 -5.468 4.309 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 2 ATOM 3506 H H . ILE A 1 80 ? -4.909 -3.101 1.992 1.00 0.00 ? ? ? ? ? 80 ILE A H 2 ATOM 3507 H HA . ILE A 1 80 ? -4.738 -3.254 4.922 1.00 0.00 ? ? ? ? ? 80 ILE A HA 2 ATOM 3508 H HB . ILE A 1 80 ? -2.535 -2.277 3.129 1.00 0.00 ? ? ? ? ? 80 ILE A HB 2 ATOM 3509 H HG12 . ILE A 1 80 ? -3.104 -4.536 2.364 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 2 ATOM 3510 H HG13 . ILE A 1 80 ? -1.537 -4.488 3.147 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 2 ATOM 3511 H HG21 . ILE A 1 80 ? -2.943 -2.594 5.975 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 2 ATOM 3512 H HG22 . ILE A 1 80 ? -1.544 -3.546 5.422 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 2 ATOM 3513 H HG23 . ILE A 1 80 ? -1.618 -1.798 5.093 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 2 ATOM 3514 H HD11 . ILE A 1 80 ? -2.827 -5.158 5.325 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 2 ATOM 3515 H HD12 . ILE A 1 80 ? -4.145 -5.608 4.217 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 2 ATOM 3516 H HD13 . ILE A 1 80 ? -2.560 -6.406 4.085 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 2 ATOM 3517 N N . ILE A 1 81 ? -5.676 -0.989 5.017 1.00 0.00 ? ? ? ? ? 81 ILE A N 2 ATOM 3518 C CA . ILE A 1 81 ? -6.150 0.374 5.185 1.00 0.00 ? ? ? ? ? 81 ILE A CA 2 ATOM 3519 C C . ILE A 1 81 ? -5.054 1.213 5.845 1.00 0.00 ? ? ? ? ? 81 ILE A C 2 ATOM 3520 O O . ILE A 1 81 ? -4.339 0.729 6.721 1.00 0.00 ? ? ? ? ? 81 ILE A O 2 ATOM 3521 C CB . ILE A 1 81 ? -7.478 0.390 5.945 1.00 0.00 ? ? ? ? ? 81 ILE A CB 2 ATOM 3522 C CG1 . ILE A 1 81 ? -8.640 0.004 5.027 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 2 ATOM 3523 C CG2 . ILE A 1 81 ? -7.707 1.742 6.621 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 2 ATOM 3524 C CD1 . ILE A 1 81 ? -8.738 -1.515 4.876 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 2 ATOM 3525 H H . ILE A 1 81 ? -6.029 -1.645 5.685 1.00 0.00 ? ? ? ? ? 81 ILE A H 2 ATOM 3526 H HA . ILE A 1 81 ? -6.343 0.777 4.191 1.00 0.00 ? ? ? ? ? 81 ILE A HA 2 ATOM 3527 H HB . ILE A 1 81 ? -7.429 -0.361 6.734 1.00 0.00 ? ? ? ? ? 81 ILE A HB 2 ATOM 3528 H HG12 . ILE A 1 81 ? -9.573 0.394 5.432 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 2 ATOM 3529 H HG13 . ILE A 1 81 ? -8.502 0.462 4.047 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 2 ATOM 3530 H HG21 . ILE A 1 81 ? -7.591 2.540 5.887 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 2 ATOM 3531 H HG22 . ILE A 1 81 ? -8.714 1.775 7.037 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 2 ATOM 3532 H HG23 . ILE A 1 81 ? -6.979 1.877 7.421 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 2 ATOM 3533 H HD11 . ILE A 1 81 ? -8.669 -1.781 3.820 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 2 ATOM 3534 H HD12 . ILE A 1 81 ? -7.923 -1.989 5.423 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 2 ATOM 3535 H HD13 . ILE A 1 81 ? -9.692 -1.859 5.275 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 2 ATOM 3536 N N . VAL A 1 82 ? -4.957 2.457 5.399 1.00 0.00 ? ? ? ? ? 82 VAL A N 2 ATOM 3537 C CA . VAL A 1 82 ? -3.961 3.369 5.935 1.00 0.00 ? ? ? ? ? 82 VAL A CA 2 ATOM 3538 C C . VAL A 1 82 ? -4.579 4.759 6.091 1.00 0.00 ? ? ? ? ? 82 VAL A C 2 ATOM 3539 O O . VAL A 1 82 ? -4.767 5.472 5.106 1.00 0.00 ? ? ? ? ? 82 VAL A O 2 ATOM 3540 C CB . VAL A 1 82 ? -2.715 3.364 5.047 1.00 0.00 ? ? ? ? ? 82 VAL A CB 2 ATOM 3541 C CG1 . VAL A 1 82 ? -1.754 4.486 5.444 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 2 ATOM 3542 C CG2 . VAL A 1 82 ? -2.017 2.003 5.088 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 2 ATOM 3543 H H . VAL A 1 82 ? -5.543 2.843 4.686 1.00 0.00 ? ? ? ? ? 82 VAL A H 2 ATOM 3544 H HA . VAL A 1 82 ? -3.674 3.000 6.920 1.00 0.00 ? ? ? ? ? 82 VAL A HA 2 ATOM 3545 H HB . VAL A 1 82 ? -3.035 3.545 4.021 1.00 0.00 ? ? ? ? ? 82 VAL A HB 2 ATOM 3546 H HG11 . VAL A 1 82 ? -2.320 5.395 5.646 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 2 ATOM 3547 H HG12 . VAL A 1 82 ? -1.204 4.193 6.339 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 2 ATOM 3548 H HG13 . VAL A 1 82 ? -1.052 4.668 4.630 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 2 ATOM 3549 H HG21 . VAL A 1 82 ? -2.633 1.263 4.577 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 2 ATOM 3550 H HG22 . VAL A 1 82 ? -1.049 2.076 4.592 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 2 ATOM 3551 H HG23 . VAL A 1 82 ? -1.871 1.701 6.125 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 2 ATOM 3552 N N . SER A 1 83 ? -4.877 5.104 7.335 1.00 0.00 ? ? ? ? ? 83 SER A N 2 ATOM 3553 C CA . SER A 1 83 ? -5.470 6.397 7.632 1.00 0.00 ? ? ? ? ? 83 SER A CA 2 ATOM 3554 C C . SER A 1 83 ? -4.612 7.143 8.655 1.00 0.00 ? ? ? ? ? 83 SER A C 2 ATOM 3555 O O . SER A 1 83 ? -4.222 6.577 9.675 1.00 0.00 ? ? ? ? ? 83 SER A O 2 ATOM 3556 C CB . SER A 1 83 ? -6.901 6.240 8.152 1.00 0.00 ? ? ? ? ? 83 SER A CB 2 ATOM 3557 O OG . SER A 1 83 ? -7.278 7.315 9.008 1.00 0.00 ? ? ? ? ? 83 SER A OG 2 ATOM 3558 H H . SER A 1 83 ? -4.721 4.518 8.130 1.00 0.00 ? ? ? ? ? 83 SER A H 2 ATOM 3559 H HA . SER A 1 83 ? -5.486 6.932 6.682 1.00 0.00 ? ? ? ? ? 83 SER A HA 2 ATOM 3560 H HB2 . SER A 1 83 ? -7.589 6.189 7.308 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 2 ATOM 3561 H HB3 . SER A 1 83 ? -6.989 5.298 8.693 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 2 ATOM 3562 H HG . SER A 1 83 ? -7.461 6.971 9.929 1.00 0.00 ? ? ? ? ? 83 SER A HG 2 ATOM 3563 N N . PRO A 1 84 ? -4.336 8.437 8.339 1.00 0.00 ? ? ? ? ? 84 PRO A N 2 ATOM 3564 C CA . PRO A 1 84 ? -3.532 9.267 9.219 1.00 0.00 ? ? ? ? ? 84 PRO A CA 2 ATOM 3565 C C . PRO A 1 84 ? -4.334 9.702 10.448 1.00 0.00 ? ? ? ? ? 84 PRO A C 2 ATOM 3566 O O . PRO A 1 84 ? -5.223 10.545 10.346 1.00 0.00 ? ? ? ? ? 84 PRO A O 2 ATOM 3567 C CB . PRO A 1 84 ? -3.085 10.436 8.357 1.00 0.00 ? ? ? ? ? 84 PRO A CB 2 ATOM 3568 C CG . PRO A 1 84 ? -4.030 10.462 7.167 1.00 0.00 ? ? ? ? ? 84 PRO A CG 2 ATOM 3569 C CD . PRO A 1 84 ? -4.781 9.141 7.140 1.00 0.00 ? ? ? ? ? 84 PRO A CD 2 ATOM 3570 H HA . PRO A 1 84 ? -2.753 8.747 9.571 1.00 0.00 ? ? ? ? ? 84 PRO A HA 2 ATOM 3571 H HB2 . PRO A 1 84 ? -3.132 11.372 8.914 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 2 ATOM 3572 H HB3 . PRO A 1 84 ? -2.052 10.310 8.033 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 2 ATOM 3573 H HG2 . PRO A 1 84 ? -4.727 11.296 7.251 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 2 ATOM 3574 H HG3 . PRO A 1 84 ? -3.473 10.603 6.241 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 2 ATOM 3575 H HD2 . PRO A 1 84 ? -5.860 9.299 7.151 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 2 ATOM 3576 H HD3 . PRO A 1 84 ? -4.551 8.573 6.239 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 2 ATOM 3577 N N . HIS A 1 85 ? -3.990 9.106 11.580 1.00 0.00 ? ? ? ? ? 85 HIS A N 2 ATOM 3578 C CA . HIS A 1 85 ? -4.667 9.422 12.827 1.00 0.00 ? ? ? ? ? 85 HIS A CA 2 ATOM 3579 C C . HIS A 1 85 ? -6.159 9.633 12.562 1.00 0.00 ? ? ? ? ? 85 HIS A C 2 ATOM 3580 O O . HIS A 1 85 ? -6.921 8.670 12.482 1.00 0.00 ? ? ? ? ? 85 HIS A O 2 ATOM 3581 C CB . HIS A 1 85 ? -4.011 10.622 13.513 1.00 0.00 ? ? ? ? ? 85 HIS A CB 2 ATOM 3582 C CG . HIS A 1 85 ? -2.946 10.249 14.517 1.00 0.00 ? ? ? ? ? 85 HIS A CG 2 ATOM 3583 N ND1 . HIS A 1 85 ? -3.194 9.426 15.602 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 2 ATOM 3584 C CD2 . HIS A 1 85 ? -1.629 10.595 14.588 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 2 ATOM 3585 C CE1 . HIS A 1 85 ? -2.070 9.291 16.289 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 2 ATOM 3586 N NE2 . HIS A 1 85 ? -1.101 10.016 15.660 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 2 ATOM 3587 H H . HIS A 1 85 ? -3.265 8.422 11.655 1.00 0.00 ? ? ? ? ? 85 HIS A H 2 ATOM 3588 H HA . HIS A 1 85 ? -4.541 8.557 13.478 1.00 0.00 ? ? ? ? ? 85 HIS A HA 2 ATOM 3589 H HB2 . HIS A 1 85 ? -3.569 11.265 12.752 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 2 ATOM 3590 H HB3 . HIS A 1 85 ? -4.782 11.206 14.016 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 2 ATOM 3591 H HD1 . HIS A 1 85 ? -4.073 9.006 15.828 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 2 ATOM 3592 H HD2 . HIS A 1 85 ? -1.100 11.238 13.885 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 2 ATOM 3593 H HE1 . HIS A 1 85 ? -1.941 8.702 17.197 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 2 ATOM 3594 N N . GLY A 1 86 ? -6.531 10.898 12.433 1.00 0.00 ? ? ? ? ? 86 GLY A N 2 ATOM 3595 C CA . GLY A 1 86 ? -7.918 11.247 12.178 1.00 0.00 ? ? ? ? ? 86 GLY A CA 2 ATOM 3596 C C . GLY A 1 86 ? -8.102 11.755 10.747 1.00 0.00 ? ? ? ? ? 86 GLY A C 2 ATOM 3597 O O . GLY A 1 86 ? -8.865 11.179 9.973 1.00 0.00 ? ? ? ? ? 86 GLY A O 2 ATOM 3598 H H . GLY A 1 86 ? -5.905 11.674 12.499 1.00 0.00 ? ? ? ? ? 86 GLY A H 2 ATOM 3599 H HA2 . GLY A 1 86 ? -8.552 10.376 12.343 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 2 ATOM 3600 H HA3 . GLY A 1 86 ? -8.239 12.013 12.884 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 2 ATOM 3601 N N . GLY A 1 87 ? -7.389 12.829 10.438 1.00 0.00 ? ? ? ? ? 87 GLY A N 2 ATOM 3602 C CA . GLY A 1 87 ? -7.464 13.421 9.113 1.00 0.00 ? ? ? ? ? 87 GLY A CA 2 ATOM 3603 C C . GLY A 1 87 ? -6.344 14.442 8.905 1.00 0.00 ? ? ? ? ? 87 GLY A C 2 ATOM 3604 O O . GLY A 1 87 ? -6.562 15.495 8.307 1.00 0.00 ? ? ? ? ? 87 GLY A O 2 ATOM 3605 H H . GLY A 1 87 ? -6.771 13.291 11.073 1.00 0.00 ? ? ? ? ? 87 GLY A H 2 ATOM 3606 H HA2 . GLY A 1 87 ? -7.393 12.639 8.357 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 2 ATOM 3607 H HA3 . GLY A 1 87 ? -8.432 13.905 8.981 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 2 ATOM 3608 N N . LEU A 1 88 ? -5.169 14.096 9.410 1.00 0.00 ? ? ? ? ? 88 LEU A N 2 ATOM 3609 C CA . LEU A 1 88 ? -4.015 14.969 9.287 1.00 0.00 ? ? ? ? ? 88 LEU A CA 2 ATOM 3610 C C . LEU A 1 88 ? -3.354 14.745 7.926 1.00 0.00 ? ? ? ? ? 88 LEU A C 2 ATOM 3611 O O . LEU A 1 88 ? -3.617 13.744 7.261 1.00 0.00 ? ? ? ? ? 88 LEU A O 2 ATOM 3612 C CB . LEU A 1 88 ? -3.066 14.773 10.471 1.00 0.00 ? ? ? ? ? 88 LEU A CB 2 ATOM 3613 C CG . LEU A 1 88 ? -2.469 13.373 10.628 1.00 0.00 ? ? ? ? ? 88 LEU A CG 2 ATOM 3614 C CD1 . LEU A 1 88 ? -1.370 13.126 9.593 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 2 ATOM 3615 C CD2 . LEU A 1 88 ? -1.972 13.146 12.057 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 2 ATOM 3616 H H . LEU A 1 88 ? -5.000 13.238 9.895 1.00 0.00 ? ? ? ? ? 88 LEU A H 2 ATOM 3617 H HA . LEU A 1 88 ? -4.376 15.997 9.331 1.00 0.00 ? ? ? ? ? 88 LEU A HA 2 ATOM 3618 H HB2 . LEU A 1 88 ? -2.247 15.487 10.378 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 2 ATOM 3619 H HB3 . LEU A 1 88 ? -3.603 15.022 11.387 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 2 ATOM 3620 H HG . LEU A 1 88 ? -3.257 12.643 10.441 1.00 0.00 ? ? ? ? ? 88 LEU A HG 2 ATOM 3621 H HD11 . LEU A 1 88 ? -1.821 12.995 8.609 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 2 ATOM 3622 H HD12 . LEU A 1 88 ? -0.693 13.980 9.571 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 2 ATOM 3623 H HD13 . LEU A 1 88 ? -0.814 12.228 9.860 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 2 ATOM 3624 H HD21 . LEU A 1 88 ? -2.732 13.478 12.763 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 2 ATOM 3625 H HD22 . LEU A 1 88 ? -1.775 12.084 12.208 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 2 ATOM 3626 H HD23 . LEU A 1 88 ? -1.055 13.712 12.217 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 2 ATOM 3627 N N . THR A 1 89 ? -2.507 15.693 7.551 1.00 0.00 ? ? ? ? ? 89 THR A N 2 ATOM 3628 C CA . THR A 1 89 ? -1.806 15.612 6.281 1.00 0.00 ? ? ? ? ? 89 THR A CA 2 ATOM 3629 C C . THR A 1 89 ? -0.663 14.599 6.367 1.00 0.00 ? ? ? ? ? 89 THR A C 2 ATOM 3630 O O . THR A 1 89 ? -0.221 14.247 7.460 1.00 0.00 ? ? ? ? ? 89 THR A O 2 ATOM 3631 C CB . THR A 1 89 ? -1.343 17.021 5.905 1.00 0.00 ? ? ? ? ? 89 THR A CB 2 ATOM 3632 O OG1 . THR A 1 89 ? -0.399 16.808 4.860 1.00 0.00 ? ? ? ? ? 89 THR A OG1 2 ATOM 3633 C CG2 . THR A 1 89 ? -0.527 17.684 7.016 1.00 0.00 ? ? ? ? ? 89 THR A CG2 2 ATOM 3634 H H . THR A 1 89 ? -2.298 16.504 8.098 1.00 0.00 ? ? ? ? ? 89 THR A H 2 ATOM 3635 H HA . THR A 1 89 ? -2.503 15.244 5.528 1.00 0.00 ? ? ? ? ? 89 THR A HA 2 ATOM 3636 H HB . THR A 1 89 ? -2.190 17.644 5.618 1.00 0.00 ? ? ? ? ? 89 THR A HB 2 ATOM 3637 H HG1 . THR A 1 89 ? -0.846 16.900 3.971 1.00 0.00 ? ? ? ? ? 89 THR A HG1 2 ATOM 3638 H HG21 . THR A 1 89 ? -0.425 16.995 7.854 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 2 ATOM 3639 H HG22 . THR A 1 89 ? 0.461 17.943 6.636 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 2 ATOM 3640 H HG23 . THR A 1 89 ? -1.036 18.589 7.350 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 2 ATOM 3641 N N . VAL A 1 90 ? -0.215 14.159 5.200 1.00 0.00 ? ? ? ? ? 90 VAL A N 2 ATOM 3642 C CA . VAL A 1 90 ? 0.868 13.194 5.130 1.00 0.00 ? ? ? ? ? 90 VAL A CA 2 ATOM 3643 C C . VAL A 1 90 ? 2.048 13.812 4.376 1.00 0.00 ? ? ? ? ? 90 VAL A C 2 ATOM 3644 O O . VAL A 1 90 ? 3.077 13.165 4.189 1.00 0.00 ? ? ? ? ? 90 VAL A O 2 ATOM 3645 C CB . VAL A 1 90 ? 0.370 11.893 4.497 1.00 0.00 ? ? ? ? ? 90 VAL A CB 2 ATOM 3646 C CG1 . VAL A 1 90 ? -1.025 11.533 5.010 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 2 ATOM 3647 C CG2 . VAL A 1 90 ? 0.386 11.985 2.970 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 2 ATOM 3648 H H . VAL A 1 90 ? -0.580 14.450 4.316 1.00 0.00 ? ? ? ? ? 90 VAL A H 2 ATOM 3649 H HA . VAL A 1 90 ? 1.181 12.975 6.151 1.00 0.00 ? ? ? ? ? 90 VAL A HA 2 ATOM 3650 H HB . VAL A 1 90 ? 1.052 11.095 4.792 1.00 0.00 ? ? ? ? ? 90 VAL A HB 2 ATOM 3651 H HG11 . VAL A 1 90 ? -1.115 10.449 5.091 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 2 ATOM 3652 H HG12 . VAL A 1 90 ? -1.180 11.984 5.991 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 2 ATOM 3653 H HG13 . VAL A 1 90 ? -1.776 11.908 4.315 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 2 ATOM 3654 H HG21 . VAL A 1 90 ? 0.307 13.029 2.668 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 2 ATOM 3655 H HG22 . VAL A 1 90 ? 1.318 11.566 2.591 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 2 ATOM 3656 H HG23 . VAL A 1 90 ? -0.456 11.424 2.564 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 2 ATOM 3657 N N . SER A 1 91 ? 1.859 15.057 3.964 1.00 0.00 ? ? ? ? ? 91 SER A N 2 ATOM 3658 C CA . SER A 1 91 ? 2.894 15.769 3.235 1.00 0.00 ? ? ? ? ? 91 SER A CA 2 ATOM 3659 C C . SER A 1 91 ? 3.498 14.861 2.162 1.00 0.00 ? ? ? ? ? 91 SER A C 2 ATOM 3660 O O . SER A 1 91 ? 2.929 13.822 1.832 1.00 0.00 ? ? ? ? ? 91 SER A O 2 ATOM 3661 C CB . SER A 1 91 ? 3.986 16.273 4.181 1.00 0.00 ? ? ? ? ? 91 SER A CB 2 ATOM 3662 O OG . SER A 1 91 ? 3.444 16.817 5.381 1.00 0.00 ? ? ? ? ? 91 SER A OG 2 ATOM 3663 H H . SER A 1 91 ? 1.018 15.576 4.121 1.00 0.00 ? ? ? ? ? 91 SER A H 2 ATOM 3664 H HA . SER A 1 91 ? 2.390 16.620 2.777 1.00 0.00 ? ? ? ? ? 91 SER A HA 2 ATOM 3665 H HB2 . SER A 1 91 ? 4.659 15.452 4.427 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 2 ATOM 3666 H HB3 . SER A 1 91 ? 4.582 17.033 3.675 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 2 ATOM 3667 H HG . SER A 1 91 ? 2.975 16.102 5.900 1.00 0.00 ? ? ? ? ? 91 SER A HG 2 ATOM 3668 N N . ALA A 1 92 ? 4.643 15.286 1.648 1.00 0.00 ? ? ? ? ? 92 ALA A N 2 ATOM 3669 C CA . ALA A 1 92 ? 5.330 14.524 0.620 1.00 0.00 ? ? ? ? ? 92 ALA A CA 2 ATOM 3670 C C . ALA A 1 92 ? 6.704 14.096 1.140 1.00 0.00 ? ? ? ? ? 92 ALA A C 2 ATOM 3671 O O . ALA A 1 92 ? 7.605 13.804 0.356 1.00 0.00 ? ? ? ? ? 92 ALA A O 2 ATOM 3672 C CB . ALA A 1 92 ? 5.425 15.361 -0.658 1.00 0.00 ? ? ? ? ? 92 ALA A CB 2 ATOM 3673 H H . ALA A 1 92 ? 5.098 16.133 1.923 1.00 0.00 ? ? ? ? ? 92 ALA A H 2 ATOM 3674 H HA . ALA A 1 92 ? 4.736 13.634 0.413 1.00 0.00 ? ? ? ? ? 92 ALA A HA 2 ATOM 3675 H HB1 . ALA A 1 92 ? 4.457 15.371 -1.159 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 2 ATOM 3676 H HB2 . ALA A 1 92 ? 5.714 16.381 -0.403 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 2 ATOM 3677 H HB3 . ALA A 1 92 ? 6.173 14.927 -1.322 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 2 ATOM 3678 N N . GLN A 1 93 ? 6.820 14.073 2.460 1.00 0.00 ? ? ? ? ? 93 GLN A N 2 ATOM 3679 C CA . GLN A 1 93 ? 8.068 13.685 3.094 1.00 0.00 ? ? ? ? ? 93 GLN A CA 2 ATOM 3680 C C . GLN A 1 93 ? 7.941 12.289 3.707 1.00 0.00 ? ? ? ? ? 93 GLN A C 2 ATOM 3681 O O . GLN A 1 93 ? 8.935 11.580 3.855 1.00 0.00 ? ? ? ? ? 93 GLN A O 2 ATOM 3682 C CB . GLN A 1 93 ? 8.488 14.711 4.149 1.00 0.00 ? ? ? ? ? 93 GLN A CB 2 ATOM 3683 C CG . GLN A 1 93 ? 9.234 15.883 3.508 1.00 0.00 ? ? ? ? ? 93 GLN A CG 2 ATOM 3684 C CD . GLN A 1 93 ? 10.398 16.341 4.391 1.00 0.00 ? ? ? ? ? 93 GLN A CD 2 ATOM 3685 O OE1 . GLN A 1 93 ? 11.280 15.576 4.745 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 2 ATOM 3686 N NE2 . GLN A 1 93 ? 10.350 17.627 4.724 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 2 ATOM 3687 H H . GLN A 1 93 ? 6.081 14.312 3.091 1.00 0.00 ? ? ? ? ? 93 GLN A H 2 ATOM 3688 H HA . GLN A 1 93 ? 8.808 13.673 2.294 1.00 0.00 ? ? ? ? ? 93 GLN A HA 2 ATOM 3689 H HB2 . GLN A 1 93 ? 7.607 15.080 4.674 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 2 ATOM 3690 H HB3 . GLN A 1 93 ? 9.126 14.233 4.893 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 2 ATOM 3691 H HG2 . GLN A 1 93 ? 9.611 15.587 2.529 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 2 ATOM 3692 H HG3 . GLN A 1 93 ? 8.546 16.713 3.348 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 2 ATOM 3693 H HE21 . GLN A 1 93 ? 9.597 18.200 4.399 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 2 ATOM 3694 H HE22 . GLN A 1 93 ? 11.067 18.022 5.299 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 2 ATOM 3695 N N . ASP A 1 94 ? 6.710 11.936 4.047 1.00 0.00 ? ? ? ? ? 94 ASP A N 2 ATOM 3696 C CA . ASP A 1 94 ? 6.441 10.638 4.640 1.00 0.00 ? ? ? ? ? 94 ASP A CA 2 ATOM 3697 C C . ASP A 1 94 ? 6.613 9.551 3.577 1.00 0.00 ? ? ? ? ? 94 ASP A C 2 ATOM 3698 O O . ASP A 1 94 ? 6.442 9.808 2.387 1.00 0.00 ? ? ? ? ? 94 ASP A O 2 ATOM 3699 C CB . ASP A 1 94 ? 5.006 10.560 5.167 1.00 0.00 ? ? ? ? ? 94 ASP A CB 2 ATOM 3700 C CG . ASP A 1 94 ? 4.648 9.253 5.876 1.00 0.00 ? ? ? ? ? 94 ASP A CG 2 ATOM 3701 O OD1 . ASP A 1 94 ? 3.542 8.741 5.599 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 2 ATOM 3702 O OD2 . ASP A 1 94 ? 5.489 8.794 6.680 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 2 ATOM 3703 H H . ASP A 1 94 ? 5.907 12.519 3.923 1.00 0.00 ? ? ? ? ? 94 ASP A H 2 ATOM 3704 H HA . ASP A 1 94 ? 7.157 10.541 5.455 1.00 0.00 ? ? ? ? ? 94 ASP A HA 2 ATOM 3705 H HB2 . ASP A 1 94 ? 4.844 11.387 5.858 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 2 ATOM 3706 H HB3 . ASP A 1 94 ? 4.320 10.702 4.332 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 2 ATOM 3707 N N . ARG A 1 95 ? 6.951 8.358 4.045 1.00 0.00 ? ? ? ? ? 95 ARG A N 2 ATOM 3708 C CA . ARG A 1 95 ? 7.149 7.231 3.150 1.00 0.00 ? ? ? ? ? 95 ARG A CA 2 ATOM 3709 C C . ARG A 1 95 ? 6.581 5.953 3.772 1.00 0.00 ? ? ? ? ? 95 ARG A C 2 ATOM 3710 O O . ARG A 1 95 ? 6.528 5.824 4.994 1.00 0.00 ? ? ? ? ? 95 ARG A O 2 ATOM 3711 C CB . ARG A 1 95 ? 8.633 7.025 2.844 1.00 0.00 ? ? ? ? ? 95 ARG A CB 2 ATOM 3712 C CG . ARG A 1 95 ? 9.054 7.820 1.606 1.00 0.00 ? ? ? ? ? 95 ARG A CG 2 ATOM 3713 C CD . ARG A 1 95 ? 8.858 6.996 0.332 1.00 0.00 ? ? ? ? ? 95 ARG A CD 2 ATOM 3714 N NE . ARG A 1 95 ? 10.081 7.051 -0.499 1.00 0.00 ? ? ? ? ? 95 ARG A NE 2 ATOM 3715 C CZ . ARG A 1 95 ? 11.199 6.359 -0.237 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 2 ATOM 3716 N NH1 . ARG A 1 95 ? 11.255 5.556 0.834 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 2 ATOM 3717 N NH2 . ARG A 1 95 ? 12.261 6.471 -1.047 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 2 ATOM 3718 H H . ARG A 1 95 ? 7.088 8.157 5.015 1.00 0.00 ? ? ? ? ? 95 ARG A H 2 ATOM 3719 H HA . ARG A 1 95 ? 6.609 7.498 2.242 1.00 0.00 ? ? ? ? ? 95 ARG A HA 2 ATOM 3720 H HB2 . ARG A 1 95 ? 9.232 7.336 3.701 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 2 ATOM 3721 H HB3 . ARG A 1 95 ? 8.832 5.965 2.684 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 2 ATOM 3722 H HG2 . ARG A 1 95 ? 8.469 8.738 1.544 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 2 ATOM 3723 H HG3 . ARG A 1 95 ? 10.099 8.115 1.696 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 2 ATOM 3724 H HD2 . ARG A 1 95 ? 8.630 5.962 0.590 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 2 ATOM 3725 H HD3 . ARG A 1 95 ? 8.008 7.379 -0.232 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 2 ATOM 3726 H HE . ARG A 1 95 ? 10.074 7.641 -1.306 1.00 0.00 ? ? ? ? ? 95 ARG A HE 2 ATOM 3727 H HH11 . ARG A 1 95 ? 10.462 5.473 1.438 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 2 ATOM 3728 H HH12 . ARG A 1 95 ? 12.089 5.040 1.029 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 2 ATOM 3729 H HH21 . ARG A 1 95 ? 12.219 7.071 -1.846 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 2 ATOM 3730 H HH22 . ARG A 1 95 ? 13.095 5.955 -0.852 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 2 ATOM 3731 N N . PHE A 1 96 ? 6.171 5.042 2.902 1.00 0.00 ? ? ? ? ? 96 PHE A N 2 ATOM 3732 C CA . PHE A 1 96 ? 5.610 3.779 3.351 1.00 0.00 ? ? ? ? ? 96 PHE A CA 2 ATOM 3733 C C . PHE A 1 96 ? 6.474 2.602 2.894 1.00 0.00 ? ? ? ? ? 96 PHE A C 2 ATOM 3734 O O . PHE A 1 96 ? 7.177 2.696 1.889 1.00 0.00 ? ? ? ? ? 96 PHE A O 2 ATOM 3735 C CB . PHE A 1 96 ? 4.223 3.655 2.716 1.00 0.00 ? ? ? ? ? 96 PHE A CB 2 ATOM 3736 C CG . PHE A 1 96 ? 3.108 4.327 3.519 1.00 0.00 ? ? ? ? ? 96 PHE A CG 2 ATOM 3737 C CD1 . PHE A 1 96 ? 2.470 3.639 4.503 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 2 ATOM 3738 C CD2 . PHE A 1 96 ? 2.756 5.613 3.250 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 2 ATOM 3739 C CE1 . PHE A 1 96 ? 1.435 4.263 5.249 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 2 ATOM 3740 C CE2 . PHE A 1 96 ? 1.721 6.237 3.996 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 2 ATOM 3741 C CZ . PHE A 1 96 ? 1.082 5.549 4.980 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 2 ATOM 3742 H H . PHE A 1 96 ? 6.218 5.155 1.910 1.00 0.00 ? ? ? ? ? 96 PHE A H 2 ATOM 3743 H HA . PHE A 1 96 ? 5.582 3.806 4.440 1.00 0.00 ? ? ? ? ? 96 PHE A HA 2 ATOM 3744 H HB2 . PHE A 1 96 ? 4.252 4.092 1.717 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 2 ATOM 3745 H HB3 . PHE A 1 96 ? 3.983 2.599 2.594 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 2 ATOM 3746 H HD1 . PHE A 1 96 ? 2.752 2.609 4.719 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 2 ATOM 3747 H HD2 . PHE A 1 96 ? 3.268 6.164 2.461 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 2 ATOM 3748 H HE1 . PHE A 1 96 ? 0.923 3.712 6.038 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 2 ATOM 3749 H HE2 . PHE A 1 96 ? 1.439 7.267 3.780 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 2 ATOM 3750 H HZ . PHE A 1 96 ? 0.288 6.028 5.552 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 2 ATOM 3751 N N . LEU A 1 97 ? 6.393 1.519 3.654 1.00 0.00 ? ? ? ? ? 97 LEU A N 2 ATOM 3752 C CA . LEU A 1 97 ? 7.158 0.325 3.340 1.00 0.00 ? ? ? ? ? 97 LEU A CA 2 ATOM 3753 C C . LEU A 1 97 ? 6.259 -0.904 3.483 1.00 0.00 ? ? ? ? ? 97 LEU A C 2 ATOM 3754 O O . LEU A 1 97 ? 5.495 -1.010 4.441 1.00 0.00 ? ? ? ? ? 97 LEU A O 2 ATOM 3755 C CB . LEU A 1 97 ? 8.427 0.262 4.193 1.00 0.00 ? ? ? ? ? 97 LEU A CB 2 ATOM 3756 C CG . LEU A 1 97 ? 9.317 -0.964 3.982 1.00 0.00 ? ? ? ? ? 97 LEU A CG 2 ATOM 3757 C CD1 . LEU A 1 97 ? 8.753 -2.184 4.713 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 2 ATOM 3758 C CD2 . LEU A 1 97 ? 9.530 -1.237 2.492 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 2 ATOM 3759 H H . LEU A 1 97 ? 5.818 1.451 4.470 1.00 0.00 ? ? ? ? ? 97 LEU A H 2 ATOM 3760 H HA . LEU A 1 97 ? 7.473 0.403 2.299 1.00 0.00 ? ? ? ? ? 97 LEU A HA 2 ATOM 3761 H HB2 . LEU A 1 97 ? 9.019 1.155 3.994 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 2 ATOM 3762 H HB3 . LEU A 1 97 ? 8.137 0.300 5.243 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 2 ATOM 3763 H HG . LEU A 1 97 ? 10.296 -0.754 4.414 1.00 0.00 ? ? ? ? ? 97 LEU A HG 2 ATOM 3764 H HD11 . LEU A 1 97 ? 7.858 -2.534 4.198 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 2 ATOM 3765 H HD12 . LEU A 1 97 ? 9.500 -2.978 4.726 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 2 ATOM 3766 H HD13 . LEU A 1 97 ? 8.498 -1.908 5.737 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 2 ATOM 3767 H HD21 . LEU A 1 97 ? 8.895 -2.066 2.180 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 2 ATOM 3768 H HD22 . LEU A 1 97 ? 9.272 -0.346 1.919 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 2 ATOM 3769 H HD23 . LEU A 1 97 ? 10.575 -1.493 2.315 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 2 ATOM 3770 N N . ILE A 1 98 ? 6.381 -1.803 2.517 1.00 0.00 ? ? ? ? ? 98 ILE A N 2 ATOM 3771 C CA . ILE A 1 98 ? 5.588 -3.021 2.524 1.00 0.00 ? ? ? ? ? 98 ILE A CA 2 ATOM 3772 C C . ILE A 1 98 ? 6.506 -4.222 2.292 1.00 0.00 ? ? ? ? ? 98 ILE A C 2 ATOM 3773 O O . ILE A 1 98 ? 7.291 -4.235 1.345 1.00 0.00 ? ? ? ? ? 98 ILE A O 2 ATOM 3774 C CB . ILE A 1 98 ? 4.441 -2.919 1.516 1.00 0.00 ? ? ? ? ? 98 ILE A CB 2 ATOM 3775 C CG1 . ILE A 1 98 ? 3.403 -1.891 1.969 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 2 ATOM 3776 C CG2 . ILE A 1 98 ? 3.815 -4.291 1.258 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 2 ATOM 3777 C CD1 . ILE A 1 98 ? 3.055 -0.927 0.833 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 2 ATOM 3778 H H . ILE A 1 98 ? 7.005 -1.709 1.742 1.00 0.00 ? ? ? ? ? 98 ILE A H 2 ATOM 3779 H HA . ILE A 1 98 ? 5.141 -3.114 3.513 1.00 0.00 ? ? ? ? ? 98 ILE A HA 2 ATOM 3780 H HB . ILE A 1 98 ? 4.850 -2.569 0.568 1.00 0.00 ? ? ? ? ? 98 ILE A HB 2 ATOM 3781 H HG12 . ILE A 1 98 ? 2.501 -2.403 2.304 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 2 ATOM 3782 H HG13 . ILE A 1 98 ? 3.788 -1.331 2.821 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 2 ATOM 3783 H HG21 . ILE A 1 98 ? 4.561 -4.955 0.820 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 2 ATOM 3784 H HG22 . ILE A 1 98 ? 3.463 -4.712 2.199 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 2 ATOM 3785 H HG23 . ILE A 1 98 ? 2.976 -4.184 0.571 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 2 ATOM 3786 H HD11 . ILE A 1 98 ? 3.960 -0.422 0.495 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 2 ATOM 3787 H HD12 . ILE A 1 98 ? 2.618 -1.484 0.004 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 2 ATOM 3788 H HD13 . ILE A 1 98 ? 2.339 -0.187 1.191 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 2 ATOM 3789 N N . MET A 1 99 ? 6.378 -5.204 3.173 1.00 0.00 ? ? ? ? ? 99 MET A N 2 ATOM 3790 C CA . MET A 1 99 ? 7.186 -6.407 3.076 1.00 0.00 ? ? ? ? ? 99 MET A CA 2 ATOM 3791 C C . MET A 1 99 ? 6.349 -7.592 2.588 1.00 0.00 ? ? ? ? ? 99 MET A C 2 ATOM 3792 O O . MET A 1 99 ? 5.130 -7.605 2.752 1.00 0.00 ? ? ? ? ? 99 MET A O 2 ATOM 3793 C CB . MET A 1 99 ? 7.783 -6.733 4.446 1.00 0.00 ? ? ? ? ? 99 MET A CB 2 ATOM 3794 C CG . MET A 1 99 ? 8.447 -5.500 5.062 1.00 0.00 ? ? ? ? ? 99 MET A CG 2 ATOM 3795 S SD . MET A 1 99 ? 8.029 -5.383 6.794 1.00 0.00 ? ? ? ? ? 99 MET A SD 2 ATOM 3796 C CE . MET A 1 99 ? 8.289 -7.077 7.291 1.00 0.00 ? ? ? ? ? 99 MET A CE 2 ATOM 3797 H H . MET A 1 99 ? 5.737 -5.186 3.940 1.00 0.00 ? ? ? ? ? 99 MET A H 2 ATOM 3798 H HA . MET A 1 99 ? 7.964 -6.179 2.348 1.00 0.00 ? ? ? ? ? 99 MET A HA 2 ATOM 3799 H HB2 . MET A 1 99 ? 6.999 -7.099 5.110 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 2 ATOM 3800 H HB3 . MET A 1 99 ? 8.515 -7.534 4.347 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 2 ATOM 3801 H HG2 . MET A 1 99 ? 9.529 -5.563 4.944 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 2 ATOM 3802 H HG3 . MET A 1 99 ? 8.121 -4.601 4.539 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 2 ATOM 3803 H HE1 . MET A 1 99 ? 9.003 -7.109 8.113 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 2 ATOM 3804 H HE2 . MET A 1 99 ? 7.342 -7.509 7.615 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 2 ATOM 3805 H HE3 . MET A 1 99 ? 8.679 -7.648 6.448 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 2 ATOM 3806 N N . ALA A 1 100 ? 7.038 -8.559 1.999 1.00 0.00 ? ? ? ? ? 100 ALA A N 2 ATOM 3807 C CA . ALA A 1 100 ? 6.373 -9.745 1.486 1.00 0.00 ? ? ? ? ? 100 ALA A CA 2 ATOM 3808 C C . ALA A 1 100 ? 7.401 -10.864 1.312 1.00 0.00 ? ? ? ? ? 100 ALA A C 2 ATOM 3809 O O . ALA A 1 100 ? 8.372 -10.711 0.571 1.00 0.00 ? ? ? ? ? 100 ALA A O 2 ATOM 3810 C CB . ALA A 1 100 ? 5.655 -9.403 0.179 1.00 0.00 ? ? ? ? ? 100 ALA A CB 2 ATOM 3811 H H . ALA A 1 100 ? 8.029 -8.540 1.870 1.00 0.00 ? ? ? ? ? 100 ALA A H 2 ATOM 3812 H HA . ALA A 1 100 ? 5.632 -10.055 2.223 1.00 0.00 ? ? ? ? ? 100 ALA A HA 2 ATOM 3813 H HB1 . ALA A 1 100 ? 5.677 -8.325 0.024 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 2 ATOM 3814 H HB2 . ALA A 1 100 ? 6.156 -9.901 -0.651 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 2 ATOM 3815 H HB3 . ALA A 1 100 ? 4.620 -9.742 0.234 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 2 ATOM 3816 N N . ALA A 1 101 ? 7.153 -11.965 2.006 1.00 0.00 ? ? ? ? ? 101 ALA A N 2 ATOM 3817 C CA . ALA A 1 101 ? 8.045 -13.110 1.936 1.00 0.00 ? ? ? ? ? 101 ALA A CA 2 ATOM 3818 C C . ALA A 1 101 ? 7.223 -14.379 1.704 1.00 0.00 ? ? ? ? ? 101 ALA A C 2 ATOM 3819 O O . ALA A 1 101 ? 6.196 -14.585 2.350 1.00 0.00 ? ? ? ? ? 101 ALA A O 2 ATOM 3820 C CB . ALA A 1 101 ? 8.882 -13.184 3.215 1.00 0.00 ? ? ? ? ? 101 ALA A CB 2 ATOM 3821 H H . ALA A 1 101 ? 6.362 -12.082 2.606 1.00 0.00 ? ? ? ? ? 101 ALA A H 2 ATOM 3822 H HA . ALA A 1 101 ? 8.713 -12.960 1.088 1.00 0.00 ? ? ? ? ? 101 ALA A HA 2 ATOM 3823 H HB1 . ALA A 1 101 ? 8.461 -12.513 3.964 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 2 ATOM 3824 H HB2 . ALA A 1 101 ? 8.874 -14.205 3.597 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 2 ATOM 3825 H HB3 . ALA A 1 101 ? 9.907 -12.886 2.996 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 2 ATOM 3826 N N . GLU A 1 102 ? 7.704 -15.197 0.780 1.00 0.00 ? ? ? ? ? 102 GLU A N 2 ATOM 3827 C CA . GLU A 1 102 ? 7.026 -16.441 0.455 1.00 0.00 ? ? ? ? ? 102 GLU A CA 2 ATOM 3828 C C . GLU A 1 102 ? 7.122 -17.420 1.626 1.00 0.00 ? ? ? ? ? 102 GLU A C 2 ATOM 3829 O O . GLU A 1 102 ? 8.214 -17.853 1.990 1.00 0.00 ? ? ? ? ? 102 GLU A O 2 ATOM 3830 C CB . GLU A 1 102 ? 7.596 -17.058 -0.824 1.00 0.00 ? ? ? ? ? 102 GLU A CB 2 ATOM 3831 C CG . GLU A 1 102 ? 6.476 -17.574 -1.730 1.00 0.00 ? ? ? ? ? 102 GLU A CG 2 ATOM 3832 C CD . GLU A 1 102 ? 6.987 -18.677 -2.659 1.00 0.00 ? ? ? ? ? 102 GLU A CD 2 ATOM 3833 O OE1 . GLU A 1 102 ? 7.790 -19.502 -2.172 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 2 ATOM 3834 O OE2 . GLU A 1 102 ? 6.564 -18.670 -3.835 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 2 ATOM 3835 H H . GLU A 1 102 ? 8.540 -15.023 0.259 1.00 0.00 ? ? ? ? ? 102 GLU A H 2 ATOM 3836 H HA . GLU A 1 102 ? 5.984 -16.167 0.285 1.00 0.00 ? ? ? ? ? 102 GLU A HA 2 ATOM 3837 H HB2 . GLU A 1 102 ? 8.188 -16.314 -1.358 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 2 ATOM 3838 H HB3 . GLU A 1 102 ? 8.268 -17.877 -0.569 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 2 ATOM 3839 H HG2 . GLU A 1 102 ? 5.658 -17.957 -1.121 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 2 ATOM 3840 H HG3 . GLU A 1 102 ? 6.075 -16.752 -2.323 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 2 ATOM 3841 N N . MET A 1 103 ? 5.964 -17.741 2.184 1.00 0.00 ? ? ? ? ? 103 MET A N 2 ATOM 3842 C CA . MET A 1 103 ? 5.903 -18.661 3.307 1.00 0.00 ? ? ? ? ? 103 MET A CA 2 ATOM 3843 C C . MET A 1 103 ? 5.790 -20.108 2.824 1.00 0.00 ? ? ? ? ? 103 MET A C 2 ATOM 3844 O O . MET A 1 103 ? 5.617 -20.357 1.632 1.00 0.00 ? ? ? ? ? 103 MET A O 2 ATOM 3845 C CB . MET A 1 103 ? 4.697 -18.319 4.183 1.00 0.00 ? ? ? ? ? 103 MET A CB 2 ATOM 3846 C CG . MET A 1 103 ? 5.002 -17.131 5.097 1.00 0.00 ? ? ? ? ? 103 MET A CG 2 ATOM 3847 S SD . MET A 1 103 ? 3.490 -16.500 5.805 1.00 0.00 ? ? ? ? ? 103 MET A SD 2 ATOM 3848 C CE . MET A 1 103 ? 3.715 -16.990 7.506 1.00 0.00 ? ? ? ? ? 103 MET A CE 2 ATOM 3849 H H . MET A 1 103 ? 5.080 -17.384 1.882 1.00 0.00 ? ? ? ? ? 103 MET A H 2 ATOM 3850 H HA . MET A 1 103 ? 6.839 -18.523 3.849 1.00 0.00 ? ? ? ? ? 103 MET A HA 2 ATOM 3851 H HB2 . MET A 1 103 ? 3.839 -18.086 3.552 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 2 ATOM 3852 H HB3 . MET A 1 103 ? 4.423 -19.185 4.786 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 2 ATOM 3853 H HG2 . MET A 1 103 ? 5.684 -17.437 5.891 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 2 ATOM 3854 H HG3 . MET A 1 103 ? 5.504 -16.346 4.532 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 2 ATOM 3855 H HE1 . MET A 1 103 ? 4.067 -18.021 7.544 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 2 ATOM 3856 H HE2 . MET A 1 103 ? 4.450 -16.338 7.978 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 2 ATOM 3857 H HE3 . MET A 1 103 ? 2.766 -16.911 8.036 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 2 ATOM 3858 N N . GLU A 1 104 ? 5.892 -21.025 3.775 1.00 0.00 ? ? ? ? ? 104 GLU A N 2 ATOM 3859 C CA . GLU A 1 104 ? 5.804 -22.441 3.461 1.00 0.00 ? ? ? ? ? 104 GLU A CA 2 ATOM 3860 C C . GLU A 1 104 ? 4.440 -22.765 2.849 1.00 0.00 ? ? ? ? ? 104 GLU A C 2 ATOM 3861 O O . GLU A 1 104 ? 3.926 -22.003 2.031 1.00 0.00 ? ? ? ? ? 104 GLU A O 2 ATOM 3862 C CB . GLU A 1 104 ? 6.063 -23.295 4.704 1.00 0.00 ? ? ? ? ? 104 GLU A CB 2 ATOM 3863 C CG . GLU A 1 104 ? 7.290 -22.793 5.468 1.00 0.00 ? ? ? ? ? 104 GLU A CG 2 ATOM 3864 C CD . GLU A 1 104 ? 8.258 -23.940 5.765 1.00 0.00 ? ? ? ? ? 104 GLU A CD 2 ATOM 3865 O OE1 . GLU A 1 104 ? 9.023 -24.290 4.841 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 2 ATOM 3866 O OE2 . GLU A 1 104 ? 8.211 -24.440 6.910 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 2 ATOM 3867 H H . GLU A 1 104 ? 6.033 -20.815 4.742 1.00 0.00 ? ? ? ? ? 104 GLU A H 2 ATOM 3868 H HA . GLU A 1 104 ? 6.591 -22.626 2.731 1.00 0.00 ? ? ? ? ? 104 GLU A HA 2 ATOM 3869 H HB2 . GLU A 1 104 ? 5.189 -23.271 5.355 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 2 ATOM 3870 H HB3 . GLU A 1 104 ? 6.213 -24.334 4.411 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 2 ATOM 3871 H HG2 . GLU A 1 104 ? 7.797 -22.026 4.884 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 2 ATOM 3872 H HG3 . GLU A 1 104 ? 6.975 -22.327 6.402 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 2 ATOM 3873 N N . GLN A 1 105 ? 3.892 -23.896 3.268 1.00 0.00 ? ? ? ? ? 105 GLN A N 2 ATOM 3874 C CA . GLN A 1 105 ? 2.597 -24.330 2.770 1.00 0.00 ? ? ? ? ? 105 GLN A CA 2 ATOM 3875 C C . GLN A 1 105 ? 1.508 -24.045 3.807 1.00 0.00 ? ? ? ? ? 105 GLN A C 2 ATOM 3876 O O . GLN A 1 105 ? 0.423 -23.580 3.460 1.00 0.00 ? ? ? ? ? 105 GLN A O 2 ATOM 3877 C CB . GLN A 1 105 ? 2.622 -25.813 2.395 1.00 0.00 ? ? ? ? ? 105 GLN A CB 2 ATOM 3878 C CG . GLN A 1 105 ? 2.663 -26.694 3.645 1.00 0.00 ? ? ? ? ? 105 GLN A CG 2 ATOM 3879 C CD . GLN A 1 105 ? 2.744 -28.175 3.269 1.00 0.00 ? ? ? ? ? 105 GLN A CD 2 ATOM 3880 O OE1 . GLN A 1 105 ? 1.747 -28.866 3.142 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 2 ATOM 3881 N NE2 . GLN A 1 105 ? 3.985 -28.622 3.099 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 2 ATOM 3882 H H . GLN A 1 105 ? 4.316 -24.510 3.933 1.00 0.00 ? ? ? ? ? 105 GLN A H 2 ATOM 3883 H HA . GLN A 1 105 ? 2.418 -23.737 1.873 1.00 0.00 ? ? ? ? ? 105 GLN A HA 2 ATOM 3884 H HB2 . GLN A 1 105 ? 1.741 -26.057 1.802 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 2 ATOM 3885 H HB3 . GLN A 1 105 ? 3.493 -26.019 1.772 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 2 ATOM 3886 H HG2 . GLN A 1 105 ? 3.522 -26.423 4.258 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 2 ATOM 3887 H HG3 . GLN A 1 105 ? 1.772 -26.517 4.248 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 2 ATOM 3888 H HE21 . GLN A 1 105 ? 4.761 -28.002 3.218 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 2 ATOM 3889 H HE22 . GLN A 1 105 ? 4.143 -29.578 2.851 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 2 ATOM 3890 N N . SER A 1 106 ? 1.835 -24.336 5.057 1.00 0.00 ? ? ? ? ? 106 SER A N 2 ATOM 3891 C CA . SER A 1 106 ? 0.898 -24.117 6.146 1.00 0.00 ? ? ? ? ? 106 SER A CA 2 ATOM 3892 C C . SER A 1 106 ? 1.277 -22.850 6.916 1.00 0.00 ? ? ? ? ? 106 SER A C 2 ATOM 3893 O O . SER A 1 106 ? 2.430 -22.424 6.888 1.00 0.00 ? ? ? ? ? 106 SER A O 2 ATOM 3894 C CB . SER A 1 106 ? 0.860 -25.320 7.090 1.00 0.00 ? ? ? ? ? 106 SER A CB 2 ATOM 3895 O OG . SER A 1 106 ? -0.386 -26.009 7.028 1.00 0.00 ? ? ? ? ? 106 SER A OG 2 ATOM 3896 H H . SER A 1 106 ? 2.720 -24.714 5.330 1.00 0.00 ? ? ? ? ? 106 SER A H 2 ATOM 3897 H HA . SER A 1 106 ? -0.075 -23.999 5.670 1.00 0.00 ? ? ? ? ? 106 SER A HA 2 ATOM 3898 H HB2 . SER A 1 106 ? 1.667 -26.007 6.835 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 2 ATOM 3899 H HB3 . SER A 1 106 ? 1.038 -24.985 8.112 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 2 ATOM 3900 H HG . SER A 1 106 ? -0.847 -25.964 7.914 1.00 0.00 ? ? ? ? ? 106 SER A HG 2 ATOM 3901 N N . SER A 1 107 ? 0.283 -22.283 7.584 1.00 0.00 ? ? ? ? ? 107 SER A N 2 ATOM 3902 C CA . SER A 1 107 ? 0.498 -21.073 8.360 1.00 0.00 ? ? ? ? ? 107 SER A CA 2 ATOM 3903 C C . SER A 1 107 ? -0.806 -20.649 9.039 1.00 0.00 ? ? ? ? ? 107 SER A C 2 ATOM 3904 O O . SER A 1 107 ? -1.885 -21.093 8.651 1.00 0.00 ? ? ? ? ? 107 SER A O 2 ATOM 3905 C CB . SER A 1 107 ? 1.030 -19.941 7.480 1.00 0.00 ? ? ? ? ? 107 SER A CB 2 ATOM 3906 O OG . SER A 1 107 ? -0.010 -19.300 6.747 1.00 0.00 ? ? ? ? ? 107 SER A OG 2 ATOM 3907 H H . SER A 1 107 ? -0.652 -22.636 7.602 1.00 0.00 ? ? ? ? ? 107 SER A H 2 ATOM 3908 H HA . SER A 1 107 ? 1.249 -21.338 9.105 1.00 0.00 ? ? ? ? ? 107 SER A HA 2 ATOM 3909 H HB2 . SER A 1 107 ? 1.541 -19.207 8.103 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 2 ATOM 3910 H HB3 . SER A 1 107 ? 1.770 -20.340 6.785 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 2 ATOM 3911 H HG . SER A 1 107 ? -0.782 -19.926 6.630 1.00 0.00 ? ? ? ? ? 107 SER A HG 2 ATOM 3912 N N . GLY A 1 108 ? -0.663 -19.795 10.042 1.00 0.00 ? ? ? ? ? 108 GLY A N 2 ATOM 3913 C CA . GLY A 1 108 ? -1.816 -19.306 10.779 1.00 0.00 ? ? ? ? ? 108 GLY A CA 2 ATOM 3914 C C . GLY A 1 108 ? -2.000 -17.801 10.572 1.00 0.00 ? ? ? ? ? 108 GLY A C 2 ATOM 3915 O O . GLY A 1 108 ? -2.998 -17.229 11.009 1.00 0.00 ? ? ? ? ? 108 GLY A O 2 ATOM 3916 H H . GLY A 1 108 ? 0.219 -19.438 10.351 1.00 0.00 ? ? ? ? ? 108 GLY A H 2 ATOM 3917 H HA2 . GLY A 1 108 ? -2.711 -19.834 10.452 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 2 ATOM 3918 H HA3 . GLY A 1 108 ? -1.690 -19.518 11.840 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 2 ATOM 3919 N N . THR A 1 109 ? -1.024 -17.203 9.906 1.00 0.00 ? ? ? ? ? 109 THR A N 2 ATOM 3920 C CA . THR A 1 109 ? -1.066 -15.776 9.636 1.00 0.00 ? ? ? ? ? 109 THR A CA 2 ATOM 3921 C C . THR A 1 109 ? -1.458 -15.006 10.898 1.00 0.00 ? ? ? ? ? 109 THR A C 2 ATOM 3922 O O . THR A 1 109 ? -2.065 -13.939 10.816 1.00 0.00 ? ? ? ? ? 109 THR A O 2 ATOM 3923 C CB . THR A 1 109 ? -2.020 -15.545 8.462 1.00 0.00 ? ? ? ? ? 109 THR A CB 2 ATOM 3924 O OG1 . THR A 1 109 ? -3.254 -16.107 8.902 1.00 0.00 ? ? ? ? ? 109 THR A OG1 2 ATOM 3925 C CG2 . THR A 1 109 ? -1.648 -16.377 7.233 1.00 0.00 ? ? ? ? ? 109 THR A CG2 2 ATOM 3926 H H . THR A 1 109 ? -0.216 -17.676 9.554 1.00 0.00 ? ? ? ? ? 109 THR A H 2 ATOM 3927 H HA . THR A 1 109 ? -0.064 -15.449 9.360 1.00 0.00 ? ? ? ? ? 109 THR A HA 2 ATOM 3928 H HB . THR A 1 109 ? -2.080 -14.486 8.212 1.00 0.00 ? ? ? ? ? 109 THR A HB 2 ATOM 3929 H HG1 . THR A 1 109 ? -4.020 -15.599 8.509 1.00 0.00 ? ? ? ? ? 109 THR A HG1 2 ATOM 3930 H HG21 . THR A 1 109 ? -0.566 -16.369 7.102 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 2 ATOM 3931 H HG22 . THR A 1 109 ? -1.990 -17.403 7.372 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 2 ATOM 3932 H HG23 . THR A 1 109 ? -2.124 -15.952 6.349 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 2 ATOM 3933 N N . GLY A 1 110 ? -1.095 -15.577 12.037 1.00 0.00 ? ? ? ? ? 110 GLY A N 2 ATOM 3934 C CA . GLY A 1 110 ? -1.402 -14.957 13.316 1.00 0.00 ? ? ? ? ? 110 GLY A CA 2 ATOM 3935 C C . GLY A 1 110 ? -0.433 -13.812 13.616 1.00 0.00 ? ? ? ? ? 110 GLY A C 2 ATOM 3936 O O . GLY A 1 110 ? 0.336 -13.400 12.748 1.00 0.00 ? ? ? ? ? 110 GLY A O 2 ATOM 3937 H H . GLY A 1 110 ? -0.602 -16.444 12.096 1.00 0.00 ? ? ? ? ? 110 GLY A H 2 ATOM 3938 H HA2 . GLY A 1 110 ? -2.424 -14.580 13.305 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 2 ATOM 3939 H HA3 . GLY A 1 110 ? -1.345 -15.703 14.108 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 2 ATOM 3940 N N . PRO A 1 111 ? -0.503 -13.316 14.880 1.00 0.00 ? ? ? ? ? 111 PRO A N 2 ATOM 3941 C CA . PRO A 1 111 ? 0.359 -12.226 15.306 1.00 0.00 ? ? ? ? ? 111 PRO A CA 2 ATOM 3942 C C . PRO A 1 111 ? 1.789 -12.717 15.541 1.00 0.00 ? ? ? ? ? 111 PRO A C 2 ATOM 3943 O O . PRO A 1 111 ? 2.741 -11.948 15.420 1.00 0.00 ? ? ? ? ? 111 PRO A O 2 ATOM 3944 C CB . PRO A 1 111 ? -0.294 -11.677 16.564 1.00 0.00 ? ? ? ? ? 111 PRO A CB 2 ATOM 3945 C CG . PRO A 1 111 ? -1.234 -12.766 17.056 1.00 0.00 ? ? ? ? ? 111 PRO A CG 2 ATOM 3946 C CD . PRO A 1 111 ? -1.401 -13.779 15.935 1.00 0.00 ? ? ? ? ? 111 PRO A CD 2 ATOM 3947 H HA . PRO A 1 111 ? 0.422 -11.533 14.588 1.00 0.00 ? ? ? ? ? 111 PRO A HA 2 ATOM 3948 H HB2 . PRO A 1 111 ? 0.454 -11.436 17.319 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 2 ATOM 3949 H HB3 . PRO A 1 111 ? -0.840 -10.757 16.351 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 2 ATOM 3950 H HG2 . PRO A 1 111 ? -0.828 -13.246 17.947 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 2 ATOM 3951 H HG3 . PRO A 1 111 ? -2.198 -12.341 17.334 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 2 ATOM 3952 H HD2 . PRO A 1 111 ? -1.138 -14.783 16.266 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 2 ATOM 3953 H HD3 . PRO A 1 111 ? -2.433 -13.818 15.587 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 2 ATOM 3954 N N . ALA A 1 112 ? 1.894 -13.996 15.871 1.00 0.00 ? ? ? ? ? 112 ALA A N 2 ATOM 3955 C CA . ALA A 1 112 ? 3.192 -14.599 16.124 1.00 0.00 ? ? ? ? ? 112 ALA A CA 2 ATOM 3956 C C . ALA A 1 112 ? 3.722 -15.220 14.830 1.00 0.00 ? ? ? ? ? 112 ALA A C 2 ATOM 3957 O O . ALA A 1 112 ? 4.789 -14.843 14.347 1.00 0.00 ? ? ? ? ? 112 ALA A O 2 ATOM 3958 C CB . ALA A 1 112 ? 3.069 -15.623 17.254 1.00 0.00 ? ? ? ? ? 112 ALA A CB 2 ATOM 3959 H H . ALA A 1 112 ? 1.115 -14.615 15.967 1.00 0.00 ? ? ? ? ? 112 ALA A H 2 ATOM 3960 H HA . ALA A 1 112 ? 3.870 -13.806 16.441 1.00 0.00 ? ? ? ? ? 112 ALA A HA 2 ATOM 3961 H HB1 . ALA A 1 112 ? 2.471 -15.201 18.062 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 2 ATOM 3962 H HB2 . ALA A 1 112 ? 2.585 -16.523 16.876 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 2 ATOM 3963 H HB3 . ALA A 1 112 ? 4.062 -15.872 17.628 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 2 ATOM 3964 N N . GLU A 1 113 ? 2.951 -16.161 14.304 1.00 0.00 ? ? ? ? ? 113 GLU A N 2 ATOM 3965 C CA . GLU A 1 113 ? 3.329 -16.837 13.075 1.00 0.00 ? ? ? ? ? 113 GLU A CA 2 ATOM 3966 C C . GLU A 1 113 ? 4.105 -15.886 12.162 1.00 0.00 ? ? ? ? ? 113 GLU A C 2 ATOM 3967 O O . GLU A 1 113 ? 5.065 -16.291 11.509 1.00 0.00 ? ? ? ? ? 113 GLU A O 2 ATOM 3968 C CB . GLU A 1 113 ? 2.101 -17.403 12.360 1.00 0.00 ? ? ? ? ? 113 GLU A CB 2 ATOM 3969 C CG . GLU A 1 113 ? 1.672 -18.735 12.978 1.00 0.00 ? ? ? ? ? 113 GLU A CG 2 ATOM 3970 C CD . GLU A 1 113 ? 2.032 -19.906 12.061 1.00 0.00 ? ? ? ? ? 113 GLU A CD 2 ATOM 3971 O OE1 . GLU A 1 113 ? 2.487 -20.935 12.606 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 2 ATOM 3972 O OE2 . GLU A 1 113 ? 1.844 -19.746 10.836 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 2 ATOM 3973 H H . GLU A 1 113 ? 2.085 -16.461 14.702 1.00 0.00 ? ? ? ? ? 113 GLU A H 2 ATOM 3974 H HA . GLU A 1 113 ? 3.973 -17.661 13.384 1.00 0.00 ? ? ? ? ? 113 GLU A HA 2 ATOM 3975 H HB2 . GLU A 1 113 ? 1.279 -16.689 12.421 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 2 ATOM 3976 H HB3 . GLU A 1 113 ? 2.323 -17.543 11.302 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 2 ATOM 3977 H HG2 . GLU A 1 113 ? 2.156 -18.864 13.946 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 2 ATOM 3978 H HG3 . GLU A 1 113 ? 0.597 -18.728 13.158 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 2 ATOM 3979 N N . LEU A 1 114 ? 3.660 -14.638 12.146 1.00 0.00 ? ? ? ? ? 114 LEU A N 2 ATOM 3980 C CA . LEU A 1 114 ? 4.300 -13.626 11.323 1.00 0.00 ? ? ? ? ? 114 LEU A CA 2 ATOM 3981 C C . LEU A 1 114 ? 5.616 -13.201 11.978 1.00 0.00 ? ? ? ? ? 114 LEU A C 2 ATOM 3982 O O . LEU A 1 114 ? 6.694 -13.523 11.479 1.00 0.00 ? ? ? ? ? 114 LEU A O 2 ATOM 3983 C CB . LEU A 1 114 ? 3.341 -12.463 11.061 1.00 0.00 ? ? ? ? ? 114 LEU A CB 2 ATOM 3984 C CG . LEU A 1 114 ? 2.235 -12.724 10.036 1.00 0.00 ? ? ? ? ? 114 LEU A CG 2 ATOM 3985 C CD1 . LEU A 1 114 ? 2.811 -12.831 8.623 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 2 ATOM 3986 C CD2 . LEU A 1 114 ? 1.416 -13.960 10.416 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 2 ATOM 3987 H H . LEU A 1 114 ? 2.878 -14.316 12.680 1.00 0.00 ? ? ? ? ? 114 LEU A H 2 ATOM 3988 H HA . LEU A 1 114 ? 4.525 -14.082 10.359 1.00 0.00 ? ? ? ? ? 114 LEU A HA 2 ATOM 3989 H HB2 . LEU A 1 114 ? 2.875 -12.182 12.005 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 2 ATOM 3990 H HB3 . LEU A 1 114 ? 3.924 -11.605 10.725 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 2 ATOM 3991 H HG . LEU A 1 114 ? 1.555 -11.873 10.043 1.00 0.00 ? ? ? ? ? 114 LEU A HG 2 ATOM 3992 H HD11 . LEU A 1 114 ? 2.133 -13.412 7.997 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 2 ATOM 3993 H HD12 . LEU A 1 114 ? 2.928 -11.832 8.202 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 2 ATOM 3994 H HD13 . LEU A 1 114 ? 3.782 -13.325 8.662 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 2 ATOM 3995 H HD21 . LEU A 1 114 ? 0.357 -13.755 10.265 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 2 ATOM 3996 H HD22 . LEU A 1 114 ? 1.717 -14.801 9.792 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 2 ATOM 3997 H HD23 . LEU A 1 114 ? 1.593 -14.204 11.464 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 2 ATOM 3998 N N . SER A 1 115 ? 5.486 -12.485 13.085 1.00 0.00 ? ? ? ? ? 115 SER A N 2 ATOM 3999 C CA . SER A 1 115 ? 6.651 -12.013 13.813 1.00 0.00 ? ? ? ? ? 115 SER A CA 2 ATOM 4000 C C . SER A 1 115 ? 7.738 -13.090 13.815 1.00 0.00 ? ? ? ? ? 115 SER A C 2 ATOM 4001 O O . SER A 1 115 ? 8.927 -12.776 13.856 1.00 0.00 ? ? ? ? ? 115 SER A O 2 ATOM 4002 C CB . SER A 1 115 ? 6.285 -11.626 15.247 1.00 0.00 ? ? ? ? ? 115 SER A CB 2 ATOM 4003 O OG . SER A 1 115 ? 6.531 -10.246 15.507 1.00 0.00 ? ? ? ? ? 115 SER A OG 2 ATOM 4004 H H . SER A 1 115 ? 4.606 -12.228 13.484 1.00 0.00 ? ? ? ? ? 115 SER A H 2 ATOM 4005 H HA . SER A 1 115 ? 6.990 -11.128 13.274 1.00 0.00 ? ? ? ? ? 115 SER A HA 2 ATOM 4006 H HB2 . SER A 1 115 ? 5.233 -11.846 15.425 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 2 ATOM 4007 H HB3 . SER A 1 115 ? 6.860 -12.234 15.945 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 2 ATOM 4008 H HG . SER A 1 115 ? 5.772 -9.856 16.028 1.00 0.00 ? ? ? ? ? 115 SER A HG 2 ATOM 4009 N N . GLN A 1 116 ? 7.292 -14.336 13.770 1.00 0.00 ? ? ? ? ? 116 GLN A N 2 ATOM 4010 C CA . GLN A 1 116 ? 8.212 -15.461 13.766 1.00 0.00 ? ? ? ? ? 116 GLN A CA 2 ATOM 4011 C C . GLN A 1 116 ? 8.804 -15.657 12.369 1.00 0.00 ? ? ? ? ? 116 GLN A C 2 ATOM 4012 O O . GLN A 1 116 ? 10.022 -15.733 12.212 1.00 0.00 ? ? ? ? ? 116 GLN A O 2 ATOM 4013 C CB . GLN A 1 116 ? 7.521 -16.736 14.253 1.00 0.00 ? ? ? ? ? 116 GLN A CB 2 ATOM 4014 C CG . GLN A 1 116 ? 6.954 -16.549 15.662 1.00 0.00 ? ? ? ? ? 116 GLN A CG 2 ATOM 4015 C CD . GLN A 1 116 ? 7.698 -17.422 16.674 1.00 0.00 ? ? ? ? ? 116 GLN A CD 2 ATOM 4016 O OE1 . GLN A 1 116 ? 8.890 -17.282 16.896 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 2 ATOM 4017 N NE2 . GLN A 1 116 ? 6.932 -18.330 17.272 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 2 ATOM 4018 H H . GLN A 1 116 ? 6.323 -14.582 13.737 1.00 0.00 ? ? ? ? ? 116 GLN A H 2 ATOM 4019 H HA . GLN A 1 116 ? 9.001 -15.192 14.468 1.00 0.00 ? ? ? ? ? 116 GLN A HA 2 ATOM 4020 H HB2 . GLN A 1 116 ? 6.718 -17.004 13.567 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 2 ATOM 4021 H HB3 . GLN A 1 116 ? 8.231 -17.563 14.250 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 2 ATOM 4022 H HG2 . GLN A 1 116 ? 7.032 -15.501 15.953 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 2 ATOM 4023 H HG3 . GLN A 1 116 ? 5.894 -16.802 15.668 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 2 ATOM 4024 H HE21 . GLN A 1 116 ? 5.960 -18.393 17.044 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 2 ATOM 4025 H HE22 . GLN A 1 116 ? 7.327 -18.949 17.950 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 2 ATOM 4026 N N . PHE A 1 117 ? 7.915 -15.734 11.390 1.00 0.00 ? ? ? ? ? 117 PHE A N 2 ATOM 4027 C CA . PHE A 1 117 ? 8.334 -15.920 10.011 1.00 0.00 ? ? ? ? ? 117 PHE A CA 2 ATOM 4028 C C . PHE A 1 117 ? 9.248 -14.780 9.557 1.00 0.00 ? ? ? ? ? 117 PHE A C 2 ATOM 4029 O O . PHE A 1 117 ? 10.129 -14.980 8.723 1.00 0.00 ? ? ? ? ? 117 PHE A O 2 ATOM 4030 C CB . PHE A 1 117 ? 7.067 -15.915 9.154 1.00 0.00 ? ? ? ? ? 117 PHE A CB 2 ATOM 4031 C CG . PHE A 1 117 ? 7.330 -16.069 7.654 1.00 0.00 ? ? ? ? ? 117 PHE A CG 2 ATOM 4032 C CD1 . PHE A 1 117 ? 7.786 -17.251 7.161 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 2 ATOM 4033 C CD2 . PHE A 1 117 ? 7.108 -15.022 6.814 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 2 ATOM 4034 C CE1 . PHE A 1 117 ? 8.030 -17.394 5.770 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 2 ATOM 4035 C CE2 . PHE A 1 117 ? 7.352 -15.165 5.423 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 2 ATOM 4036 C CZ . PHE A 1 117 ? 7.808 -16.348 4.930 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 2 ATOM 4037 H H . PHE A 1 117 ? 6.926 -15.671 11.526 1.00 0.00 ? ? ? ? ? 117 PHE A H 2 ATOM 4038 H HA . PHE A 1 117 ? 8.881 -16.862 9.964 1.00 0.00 ? ? ? ? ? 117 PHE A HA 2 ATOM 4039 H HB2 . PHE A 1 117 ? 6.415 -16.724 9.483 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 2 ATOM 4040 H HB3 . PHE A 1 117 ? 6.529 -14.982 9.324 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 2 ATOM 4041 H HD1 . PHE A 1 117 ? 7.964 -18.090 7.835 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 2 ATOM 4042 H HD2 . PHE A 1 117 ? 6.743 -14.074 7.209 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 2 ATOM 4043 H HE1 . PHE A 1 117 ? 8.396 -18.342 5.375 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 2 ATOM 4044 H HE2 . PHE A 1 117 ? 7.174 -14.326 4.749 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 2 ATOM 4045 H HZ . PHE A 1 117 ? 7.996 -16.457 3.862 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 2 ATOM 4046 N N . TRP A 1 118 ? 9.006 -13.608 10.127 1.00 0.00 ? ? ? ? ? 118 TRP A N 2 ATOM 4047 C CA . TRP A 1 118 ? 9.796 -12.436 9.791 1.00 0.00 ? ? ? ? ? 118 TRP A CA 2 ATOM 4048 C C . TRP A 1 118 ? 11.123 -12.528 10.546 1.00 0.00 ? ? ? ? ? 118 TRP A C 2 ATOM 4049 O O . TRP A 1 118 ? 12.057 -11.779 10.262 1.00 0.00 ? ? ? ? ? 118 TRP A O 2 ATOM 4050 C CB . TRP A 1 118 ? 9.024 -11.150 10.094 1.00 0.00 ? ? ? ? ? 118 TRP A CB 2 ATOM 4051 C CG . TRP A 1 118 ? 7.835 -10.904 9.162 1.00 0.00 ? ? ? ? ? 118 TRP A CG 2 ATOM 4052 C CD1 . TRP A 1 118 ? 6.531 -10.908 9.471 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 2 ATOM 4053 C CD2 . TRP A 1 118 ? 7.895 -10.616 7.749 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 2 ATOM 4054 N NE1 . TRP A 1 118 ? 5.749 -10.644 8.365 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 2 ATOM 4055 C CE2 . TRP A 1 118 ? 6.605 -10.461 7.285 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 2 ATOM 4056 C CE3 . TRP A 1 118 ? 9.003 -10.490 6.893 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 2 ATOM 4057 C CZ2 . TRP A 1 118 ? 6.301 -10.173 5.949 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 2 ATOM 4058 C CZ3 . TRP A 1 118 ? 8.682 -10.202 5.561 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 2 ATOM 4059 C CH2 . TRP A 1 118 ? 7.389 -10.043 5.077 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 2 ATOM 4060 H H . TRP A 1 118 ? 8.288 -13.454 10.805 1.00 0.00 ? ? ? ? ? 118 TRP A H 2 ATOM 4061 H HA . TRP A 1 118 ? 9.977 -12.452 8.717 1.00 0.00 ? ? ? ? ? 118 TRP A HA 2 ATOM 4062 H HB2 . TRP A 1 118 ? 8.665 -11.187 11.122 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 2 ATOM 4063 H HB3 . TRP A 1 118 ? 9.708 -10.303 10.025 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 2 ATOM 4064 H HD1 . TRP A 1 118 ? 6.138 -11.095 10.470 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 2 ATOM 4065 H HE1 . TRP A 1 118 ? 4.661 -10.590 8.342 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 2 ATOM 4066 H HE3 . TRP A 1 118 ? 10.031 -10.608 7.235 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 2 ATOM 4067 H HZ2 . TRP A 1 118 ? 5.273 -10.055 5.606 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 2 ATOM 4068 H HZ3 . TRP A 1 118 ? 9.504 -10.094 4.853 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 2 ATOM 4069 H HH2 . TRP A 1 118 ? 7.222 -9.819 4.023 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 2 ATOM 4070 N N . LYS A 1 119 ? 11.165 -13.452 11.495 1.00 0.00 ? ? ? ? ? 119 LYS A N 2 ATOM 4071 C CA . LYS A 1 119 ? 12.363 -13.652 12.293 1.00 0.00 ? ? ? ? ? 119 LYS A CA 2 ATOM 4072 C C . LYS A 1 119 ? 13.210 -14.761 11.665 1.00 0.00 ? ? ? ? ? 119 LYS A C 2 ATOM 4073 O O . LYS A 1 119 ? 14.418 -14.824 11.886 1.00 0.00 ? ? ? ? ? 119 LYS A O 2 ATOM 4074 C CB . LYS A 1 119 ? 11.995 -13.912 13.755 1.00 0.00 ? ? ? ? ? 119 LYS A CB 2 ATOM 4075 C CG . LYS A 1 119 ? 12.895 -14.989 14.364 1.00 0.00 ? ? ? ? ? 119 LYS A CG 2 ATOM 4076 C CD . LYS A 1 119 ? 12.416 -16.389 13.975 1.00 0.00 ? ? ? ? ? 119 LYS A CD 2 ATOM 4077 C CE . LYS A 1 119 ? 12.781 -17.412 15.052 1.00 0.00 ? ? ? ? ? 119 LYS A CE 2 ATOM 4078 N NZ . LYS A 1 119 ? 14.225 -17.732 14.994 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 2 ATOM 4079 H H . LYS A 1 119 ? 10.402 -14.057 11.720 1.00 0.00 ? ? ? ? ? 119 LYS A H 2 ATOM 4080 H HA . LYS A 1 119 ? 12.933 -12.723 12.264 1.00 0.00 ? ? ? ? ? 119 LYS A HA 2 ATOM 4081 H HB2 . LYS A 1 119 ? 12.088 -12.989 14.327 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 2 ATOM 4082 H HB3 . LYS A 1 119 ? 10.953 -14.224 13.822 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 2 ATOM 4083 H HG2 . LYS A 1 119 ? 13.921 -14.845 14.024 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 2 ATOM 4084 H HG3 . LYS A 1 119 ? 12.902 -14.891 15.449 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 2 ATOM 4085 H HD2 . LYS A 1 119 ? 11.335 -16.379 13.829 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 2 ATOM 4086 H HD3 . LYS A 1 119 ? 12.863 -16.680 13.025 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 2 ATOM 4087 H HE2 . LYS A 1 119 ? 12.529 -17.019 16.037 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 2 ATOM 4088 H HE3 . LYS A 1 119 ? 12.196 -18.321 14.912 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 2 ATOM 4089 H HZ1 . LYS A 1 119 ? 14.549 -17.978 15.908 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 2 ATOM 4090 H HZ2 . LYS A 1 119 ? 14.372 -18.499 14.370 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 2 ATOM 4091 H HZ3 . LYS A 1 119 ? 14.730 -16.934 14.665 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 2 ATOM 4092 N N . GLU A 1 120 ? 12.542 -15.608 10.896 1.00 0.00 ? ? ? ? ? 120 GLU A N 2 ATOM 4093 C CA . GLU A 1 120 ? 13.219 -16.711 10.235 1.00 0.00 ? ? ? ? ? 120 GLU A CA 2 ATOM 4094 C C . GLU A 1 120 ? 13.640 -16.305 8.821 1.00 0.00 ? ? ? ? ? 120 GLU A C 2 ATOM 4095 O O . GLU A 1 120 ? 14.750 -16.611 8.388 1.00 0.00 ? ? ? ? ? 120 GLU A O 2 ATOM 4096 C CB . GLU A 1 120 ? 12.334 -17.959 10.206 1.00 0.00 ? ? ? ? ? 120 GLU A CB 2 ATOM 4097 C CG . GLU A 1 120 ? 12.438 -18.736 11.519 1.00 0.00 ? ? ? ? ? 120 GLU A CG 2 ATOM 4098 C CD . GLU A 1 120 ? 12.549 -20.240 11.260 1.00 0.00 ? ? ? ? ? 120 GLU A CD 2 ATOM 4099 O OE1 . GLU A 1 120 ? 11.685 -20.972 11.788 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 2 ATOM 4100 O OE2 . GLU A 1 120 ? 13.496 -20.623 10.539 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 2 ATOM 4101 H H . GLU A 1 120 ? 11.559 -15.550 10.722 1.00 0.00 ? ? ? ? ? 120 GLU A H 2 ATOM 4102 H HA . GLU A 1 120 ? 14.102 -16.914 10.840 1.00 0.00 ? ? ? ? ? 120 GLU A HA 2 ATOM 4103 H HB2 . GLU A 1 120 ? 11.297 -17.670 10.032 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 2 ATOM 4104 H HB3 . GLU A 1 120 ? 12.630 -18.600 9.375 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 2 ATOM 4105 H HG2 . GLU A 1 120 ? 13.309 -18.395 12.079 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 2 ATOM 4106 H HG3 . GLU A 1 120 ? 11.563 -18.533 12.137 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 2 ATOM 4107 N N . VAL A 1 121 ? 12.731 -15.621 8.141 1.00 0.00 ? ? ? ? ? 121 VAL A N 2 ATOM 4108 C CA . VAL A 1 121 ? 12.995 -15.170 6.785 1.00 0.00 ? ? ? ? ? 121 VAL A CA 2 ATOM 4109 C C . VAL A 1 121 ? 14.055 -14.067 6.816 1.00 0.00 ? ? ? ? ? 121 VAL A C 2 ATOM 4110 O O . VAL A 1 121 ? 13.898 -13.069 7.518 1.00 0.00 ? ? ? ? ? 121 VAL A O 2 ATOM 4111 C CB . VAL A 1 121 ? 11.691 -14.727 6.118 1.00 0.00 ? ? ? ? ? 121 VAL A CB 2 ATOM 4112 C CG1 . VAL A 1 121 ? 11.095 -13.512 6.832 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 2 ATOM 4113 C CG2 . VAL A 1 121 ? 11.906 -14.438 4.631 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 2 ATOM 4114 H H . VAL A 1 121 ? 11.831 -15.376 8.500 1.00 0.00 ? ? ? ? ? 121 VAL A H 2 ATOM 4115 H HA . VAL A 1 121 ? 13.388 -16.019 6.226 1.00 0.00 ? ? ? ? ? 121 VAL A HA 2 ATOM 4116 H HB . VAL A 1 121 ? 10.977 -15.547 6.200 1.00 0.00 ? ? ? ? ? 121 VAL A HB 2 ATOM 4117 H HG11 . VAL A 1 121 ? 11.556 -13.405 7.814 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 2 ATOM 4118 H HG12 . VAL A 1 121 ? 11.285 -12.615 6.242 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 2 ATOM 4119 H HG13 . VAL A 1 121 ? 10.021 -13.649 6.948 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 2 ATOM 4120 H HG21 . VAL A 1 121 ? 12.200 -15.356 4.122 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 2 ATOM 4121 H HG22 . VAL A 1 121 ? 10.980 -14.062 4.196 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 2 ATOM 4122 H HG23 . VAL A 1 121 ? 12.691 -13.691 4.516 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 2 ATOM 4123 N N . PRO A 1 122 ? 15.140 -14.290 6.026 1.00 0.00 ? ? ? ? ? 122 PRO A N 2 ATOM 4124 C CA . PRO A 1 122 ? 16.225 -13.327 5.957 1.00 0.00 ? ? ? ? ? 122 PRO A CA 2 ATOM 4125 C C . PRO A 1 122 ? 15.825 -12.108 5.123 1.00 0.00 ? ? ? ? ? 122 PRO A C 2 ATOM 4126 O O . PRO A 1 122 ? 15.004 -12.216 4.214 1.00 0.00 ? ? ? ? ? 122 PRO A O 2 ATOM 4127 C CB . PRO A 1 122 ? 17.395 -14.095 5.363 1.00 0.00 ? ? ? ? ? 122 PRO A CB 2 ATOM 4128 C CG . PRO A 1 122 ? 16.793 -15.319 4.694 1.00 0.00 ? ? ? ? ? 122 PRO A CG 2 ATOM 4129 C CD . PRO A 1 122 ? 15.360 -15.460 5.182 1.00 0.00 ? ? ? ? ? 122 PRO A CD 2 ATOM 4130 H HA . PRO A 1 122 ? 16.437 -12.976 6.869 1.00 0.00 ? ? ? ? ? 122 PRO A HA 2 ATOM 4131 H HB2 . PRO A 1 122 ? 17.938 -13.483 4.643 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 2 ATOM 4132 H HB3 . PRO A 1 122 ? 18.106 -14.383 6.137 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 2 ATOM 4133 H HG2 . PRO A 1 122 ? 16.818 -15.213 3.609 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 2 ATOM 4134 H HG3 . PRO A 1 122 ? 17.369 -16.211 4.940 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 2 ATOM 4135 H HD2 . PRO A 1 122 ? 14.658 -15.484 4.348 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 2 ATOM 4136 H HD3 . PRO A 1 122 ? 15.221 -16.384 5.742 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 2 ATOM 4137 N N . ARG A 1 123 ? 16.424 -10.976 5.462 1.00 0.00 ? ? ? ? ? 123 ARG A N 2 ATOM 4138 C CA . ARG A 1 123 ? 16.140 -9.738 4.756 1.00 0.00 ? ? ? ? ? 123 ARG A CA 2 ATOM 4139 C C . ARG A 1 123 ? 16.375 -9.918 3.255 1.00 0.00 ? ? ? ? ? 123 ARG A C 2 ATOM 4140 O O . ARG A 1 123 ? 15.881 -9.133 2.447 1.00 0.00 ? ? ? ? ? 123 ARG A O 2 ATOM 4141 C CB . ARG A 1 123 ? 17.020 -8.597 5.270 1.00 0.00 ? ? ? ? ? 123 ARG A CB 2 ATOM 4142 C CG . ARG A 1 123 ? 18.445 -9.083 5.542 1.00 0.00 ? ? ? ? ? 123 ARG A CG 2 ATOM 4143 C CD . ARG A 1 123 ? 18.654 -9.363 7.031 1.00 0.00 ? ? ? ? ? 123 ARG A CD 2 ATOM 4144 N NE . ARG A 1 123 ? 19.403 -8.250 7.656 1.00 0.00 ? ? ? ? ? 123 ARG A NE 2 ATOM 4145 C CZ . ARG A 1 123 ? 19.852 -8.262 8.919 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 2 ATOM 4146 N NH1 . ARG A 1 123 ? 19.630 -9.329 9.699 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 2 ATOM 4147 N NH2 . ARG A 1 123 ? 20.522 -7.207 9.401 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 2 ATOM 4148 H H . ARG A 1 123 ? 17.091 -10.897 6.203 1.00 0.00 ? ? ? ? ? 123 ARG A H 2 ATOM 4149 H HA . ARG A 1 123 ? 15.091 -9.531 4.967 1.00 0.00 ? ? ? ? ? 123 ARG A HA 2 ATOM 4150 H HB2 . ARG A 1 123 ? 17.041 -7.790 4.537 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 2 ATOM 4151 H HB3 . ARG A 1 123 ? 16.591 -8.186 6.184 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 2 ATOM 4152 H HG2 . ARG A 1 123 ? 18.641 -9.987 4.967 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 2 ATOM 4153 H HG3 . ARG A 1 123 ? 19.160 -8.331 5.206 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 2 ATOM 4154 H HD2 . ARG A 1 123 ? 17.690 -9.486 7.525 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 2 ATOM 4155 H HD3 . ARG A 1 123 ? 19.200 -10.298 7.161 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 2 ATOM 4156 H HE . ARG A 1 123 ? 19.586 -7.439 7.101 1.00 0.00 ? ? ? ? ? 123 ARG A HE 2 ATOM 4157 H HH11 . ARG A 1 123 ? 19.129 -10.116 9.339 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 2 ATOM 4158 H HH12 . ARG A 1 123 ? 19.965 -9.337 10.641 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 2 ATOM 4159 H HH21 . ARG A 1 123 ? 20.688 -6.411 8.819 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 2 ATOM 4160 H HH22 . ARG A 1 123 ? 20.857 -7.216 10.343 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 2 ATOM 4161 N N . ASN A 1 124 ? 17.130 -10.956 2.926 1.00 0.00 ? ? ? ? ? 124 ASN A N 2 ATOM 4162 C CA . ASN A 1 124 ? 17.437 -11.249 1.537 1.00 0.00 ? ? ? ? ? 124 ASN A CA 2 ATOM 4163 C C . ASN A 1 124 ? 16.223 -11.909 0.879 1.00 0.00 ? ? ? ? ? 124 ASN A C 2 ATOM 4164 O O . ASN A 1 124 ? 16.091 -11.895 -0.344 1.00 0.00 ? ? ? ? ? 124 ASN A O 2 ATOM 4165 C CB . ASN A 1 124 ? 18.618 -12.214 1.424 1.00 0.00 ? ? ? ? ? 124 ASN A CB 2 ATOM 4166 C CG . ASN A 1 124 ? 19.780 -11.573 0.662 1.00 0.00 ? ? ? ? ? 124 ASN A CG 2 ATOM 4167 O OD1 . ASN A 1 124 ? 19.628 -10.582 -0.034 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 2 ATOM 4168 N ND2 . ASN A 1 124 ? 20.945 -12.191 0.831 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 2 ATOM 4169 H H . ASN A 1 124 ? 17.528 -11.590 3.590 1.00 0.00 ? ? ? ? ? 124 ASN A H 2 ATOM 4170 H HA . ASN A 1 124 ? 17.681 -10.286 1.088 1.00 0.00 ? ? ? ? ? 124 ASN A HA 2 ATOM 4171 H HB2 . ASN A 1 124 ? 18.950 -12.506 2.421 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 2 ATOM 4172 H HB3 . ASN A 1 124 ? 18.302 -13.124 0.915 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 2 ATOM 4173 H HD21 . ASN A 1 124 ? 21.001 -13.000 1.417 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 2 ATOM 4174 H HD22 . ASN A 1 124 ? 21.765 -11.847 0.374 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 2 ATOM 4175 N N . LYS A 1 125 ? 15.367 -12.471 1.720 1.00 0.00 ? ? ? ? ? 125 LYS A N 2 ATOM 4176 C CA . LYS A 1 125 ? 14.169 -13.135 1.236 1.00 0.00 ? ? ? ? ? 125 LYS A CA 2 ATOM 4177 C C . LYS A 1 125 ? 12.960 -12.226 1.464 1.00 0.00 ? ? ? ? ? 125 LYS A C 2 ATOM 4178 O O . LYS A 1 125 ? 11.901 -12.436 0.874 1.00 0.00 ? ? ? ? ? 125 LYS A O 2 ATOM 4179 C CB . LYS A 1 125 ? 14.027 -14.518 1.876 1.00 0.00 ? ? ? ? ? 125 LYS A CB 2 ATOM 4180 C CG . LYS A 1 125 ? 15.326 -15.318 1.747 1.00 0.00 ? ? ? ? ? 125 LYS A CG 2 ATOM 4181 C CD . LYS A 1 125 ? 15.378 -16.067 0.414 1.00 0.00 ? ? ? ? ? 125 LYS A CD 2 ATOM 4182 C CE . LYS A 1 125 ? 16.156 -17.377 0.552 1.00 0.00 ? ? ? ? ? 125 LYS A CE 2 ATOM 4183 N NZ . LYS A 1 125 ? 16.170 -18.109 -0.734 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 2 ATOM 4184 H H . LYS A 1 125 ? 15.482 -12.478 2.714 1.00 0.00 ? ? ? ? ? 125 LYS A H 2 ATOM 4185 H HA . LYS A 1 125 ? 14.290 -13.287 0.164 1.00 0.00 ? ? ? ? ? 125 LYS A HA 2 ATOM 4186 H HB2 . LYS A 1 125 ? 13.765 -14.411 2.928 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 2 ATOM 4187 H HB3 . LYS A 1 125 ? 13.212 -15.062 1.398 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 2 ATOM 4188 H HG2 . LYS A 1 125 ? 16.180 -14.645 1.823 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 2 ATOM 4189 H HG3 . LYS A 1 125 ? 15.404 -16.027 2.570 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 2 ATOM 4190 H HD2 . LYS A 1 125 ? 14.365 -16.276 0.070 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 2 ATOM 4191 H HD3 . LYS A 1 125 ? 15.848 -15.439 -0.343 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 2 ATOM 4192 H HE2 . LYS A 1 125 ? 17.178 -17.169 0.870 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 2 ATOM 4193 H HE3 . LYS A 1 125 ? 15.702 -17.997 1.325 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 2 ATOM 4194 H HZ1 . LYS A 1 125 ? 16.194 -19.093 -0.557 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 2 ATOM 4195 H HZ2 . LYS A 1 125 ? 15.347 -17.884 -1.255 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 2 ATOM 4196 H HZ3 . LYS A 1 125 ? 16.979 -17.845 -1.259 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 2 ATOM 4197 N N . VAL A 1 126 ? 13.158 -11.235 2.321 1.00 0.00 ? ? ? ? ? 126 VAL A N 2 ATOM 4198 C CA . VAL A 1 126 ? 12.097 -10.293 2.633 1.00 0.00 ? ? ? ? ? 126 VAL A CA 2 ATOM 4199 C C . VAL A 1 126 ? 11.995 -9.256 1.513 1.00 0.00 ? ? ? ? ? 126 VAL A C 2 ATOM 4200 O O . VAL A 1 126 ? 12.911 -8.461 1.312 1.00 0.00 ? ? ? ? ? 126 VAL A O 2 ATOM 4201 C CB . VAL A 1 126 ? 12.342 -9.665 4.007 1.00 0.00 ? ? ? ? ? 126 VAL A CB 2 ATOM 4202 C CG1 . VAL A 1 126 ? 11.397 -8.487 4.248 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 2 ATOM 4203 C CG2 . VAL A 1 126 ? 12.212 -10.709 5.118 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 2 ATOM 4204 H H . VAL A 1 126 ? 14.022 -11.071 2.796 1.00 0.00 ? ? ? ? ? 126 VAL A H 2 ATOM 4205 H HA . VAL A 1 126 ? 11.163 -10.853 2.680 1.00 0.00 ? ? ? ? ? 126 VAL A HA 2 ATOM 4206 H HB . VAL A 1 126 ? 13.364 -9.284 4.024 1.00 0.00 ? ? ? ? ? 126 VAL A HB 2 ATOM 4207 H HG11 . VAL A 1 126 ? 11.870 -7.566 3.910 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 2 ATOM 4208 H HG12 . VAL A 1 126 ? 10.471 -8.645 3.695 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 2 ATOM 4209 H HG13 . VAL A 1 126 ? 11.175 -8.411 5.313 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 2 ATOM 4210 H HG21 . VAL A 1 126 ? 11.344 -10.477 5.735 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 2 ATOM 4211 H HG22 . VAL A 1 126 ? 12.090 -11.698 4.675 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 2 ATOM 4212 H HG23 . VAL A 1 126 ? 13.111 -10.697 5.735 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 2 ATOM 4213 N N . MET A 1 127 ? 10.871 -9.299 0.812 1.00 0.00 ? ? ? ? ? 127 MET A N 2 ATOM 4214 C CA . MET A 1 127 ? 10.637 -8.373 -0.284 1.00 0.00 ? ? ? ? ? 127 MET A CA 2 ATOM 4215 C C . MET A 1 127 ? 10.065 -7.050 0.229 1.00 0.00 ? ? ? ? ? 127 MET A C 2 ATOM 4216 O O . MET A 1 127 ? 8.872 -6.952 0.510 1.00 0.00 ? ? ? ? ? 127 MET A O 2 ATOM 4217 C CB . MET A 1 127 ? 9.659 -8.999 -1.281 1.00 0.00 ? ? ? ? ? 127 MET A CB 2 ATOM 4218 C CG . MET A 1 127 ? 9.568 -8.162 -2.558 1.00 0.00 ? ? ? ? ? 127 MET A CG 2 ATOM 4219 S SD . MET A 1 127 ? 8.078 -8.571 -3.451 1.00 0.00 ? ? ? ? ? 127 MET A SD 2 ATOM 4220 C CE . MET A 1 127 ? 6.909 -7.524 -2.601 1.00 0.00 ? ? ? ? ? 127 MET A CE 2 ATOM 4221 H H . MET A 1 127 ? 10.130 -9.949 0.982 1.00 0.00 ? ? ? ? ? 127 MET A H 2 ATOM 4222 H HA . MET A 1 127 ? 11.613 -8.204 -0.738 1.00 0.00 ? ? ? ? ? 127 MET A HA 2 ATOM 4223 H HB2 . MET A 1 127 ? 9.983 -10.010 -1.527 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 2 ATOM 4224 H HB3 . MET A 1 127 ? 8.673 -9.082 -0.825 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 2 ATOM 4225 H HG2 . MET A 1 127 ? 9.572 -7.101 -2.308 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 2 ATOM 4226 H HG3 . MET A 1 127 ? 10.440 -8.344 -3.186 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 2 ATOM 4227 H HE1 . MET A 1 127 ? 7.439 -6.702 -2.121 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 2 ATOM 4228 H HE2 . MET A 1 127 ? 6.191 -7.125 -3.317 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 2 ATOM 4229 H HE3 . MET A 1 127 ? 6.382 -8.107 -1.845 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 2 ATOM 4230 N N . GLU A 1 128 ? 10.945 -6.065 0.337 1.00 0.00 ? ? ? ? ? 128 GLU A N 2 ATOM 4231 C CA . GLU A 1 128 ? 10.543 -4.751 0.811 1.00 0.00 ? ? ? ? ? 128 GLU A CA 2 ATOM 4232 C C . GLU A 1 128 ? 10.119 -3.869 -0.365 1.00 0.00 ? ? ? ? ? 128 GLU A C 2 ATOM 4233 O O . GLU A 1 128 ? 10.822 -3.789 -1.371 1.00 0.00 ? ? ? ? ? 128 GLU A O 2 ATOM 4234 C CB . GLU A 1 128 ? 11.666 -4.091 1.614 1.00 0.00 ? ? ? ? ? 128 GLU A CB 2 ATOM 4235 C CG . GLU A 1 128 ? 11.593 -4.492 3.089 1.00 0.00 ? ? ? ? ? 128 GLU A CG 2 ATOM 4236 C CD . GLU A 1 128 ? 12.994 -4.664 3.680 1.00 0.00 ? ? ? ? ? 128 GLU A CD 2 ATOM 4237 O OE1 . GLU A 1 128 ? 13.541 -3.643 4.150 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 2 ATOM 4238 O OE2 . GLU A 1 128 ? 13.486 -5.812 3.649 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 2 ATOM 4239 H H . GLU A 1 128 ? 11.914 -6.153 0.107 1.00 0.00 ? ? ? ? ? 128 GLU A H 2 ATOM 4240 H HA . GLU A 1 128 ? 9.691 -4.928 1.467 1.00 0.00 ? ? ? ? ? 128 GLU A HA 2 ATOM 4241 H HB2 . GLU A 1 128 ? 12.632 -4.382 1.202 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 2 ATOM 4242 H HB3 . GLU A 1 128 ? 11.594 -3.007 1.524 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 2 ATOM 4243 H HG2 . GLU A 1 128 ? 11.049 -3.732 3.650 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 2 ATOM 4244 H HG3 . GLU A 1 128 ? 11.035 -5.423 3.190 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 2 ATOM 4245 N N . HIS A 1 129 ? 8.970 -3.230 -0.199 1.00 0.00 ? ? ? ? ? 129 HIS A N 2 ATOM 4246 C CA . HIS A 1 129 ? 8.444 -2.357 -1.234 1.00 0.00 ? ? ? ? ? 129 HIS A CA 2 ATOM 4247 C C . HIS A 1 129 ? 8.031 -1.019 -0.616 1.00 0.00 ? ? ? ? ? 129 HIS A C 2 ATOM 4248 O O . HIS A 1 129 ? 7.072 -0.955 0.152 1.00 0.00 ? ? ? ? ? 129 HIS A O 2 ATOM 4249 C CB . HIS A 1 129 ? 7.301 -3.038 -1.990 1.00 0.00 ? ? ? ? ? 129 HIS A CB 2 ATOM 4250 C CG . HIS A 1 129 ? 6.810 -2.262 -3.189 1.00 0.00 ? ? ? ? ? 129 HIS A CG 2 ATOM 4251 N ND1 . HIS A 1 129 ? 7.480 -2.250 -4.400 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 2 ATOM 4252 C CD2 . HIS A 1 129 ? 5.708 -1.475 -3.351 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 2 ATOM 4253 C CE1 . HIS A 1 129 ? 6.804 -1.486 -5.245 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 2 ATOM 4254 N NE2 . HIS A 1 129 ? 5.706 -1.006 -4.593 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 2 ATOM 4255 H H . HIS A 1 129 ? 8.404 -3.301 0.622 1.00 0.00 ? ? ? ? ? 129 HIS A H 2 ATOM 4256 H HA . HIS A 1 129 ? 9.255 -2.185 -1.942 1.00 0.00 ? ? ? ? ? 129 HIS A HA 2 ATOM 4257 H HB2 . HIS A 1 129 ? 7.633 -4.023 -2.319 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 2 ATOM 4258 H HB3 . HIS A 1 129 ? 6.468 -3.194 -1.305 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 2 ATOM 4259 H HD1 . HIS A 1 129 ? 8.330 -2.736 -4.603 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 2 ATOM 4260 H HD2 . HIS A 1 129 ? 4.957 -1.266 -2.589 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 2 ATOM 4261 H HE1 . HIS A 1 129 ? 7.076 -1.277 -6.279 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 2 ATOM 4262 N N . ARG A 1 130 ? 8.775 0.017 -0.975 1.00 0.00 ? ? ? ? ? 130 ARG A N 2 ATOM 4263 C CA . ARG A 1 130 ? 8.499 1.349 -0.466 1.00 0.00 ? ? ? ? ? 130 ARG A CA 2 ATOM 4264 C C . ARG A 1 130 ? 7.442 2.039 -1.331 1.00 0.00 ? ? ? ? ? 130 ARG A C 2 ATOM 4265 O O . ARG A 1 130 ? 7.439 1.889 -2.551 1.00 0.00 ? ? ? ? ? 130 ARG A O 2 ATOM 4266 C CB . ARG A 1 130 ? 9.767 2.204 -0.443 1.00 0.00 ? ? ? ? ? 130 ARG A CB 2 ATOM 4267 C CG . ARG A 1 130 ? 10.340 2.298 0.972 1.00 0.00 ? ? ? ? ? 130 ARG A CG 2 ATOM 4268 C CD . ARG A 1 130 ? 11.606 1.451 1.109 1.00 0.00 ? ? ? ? ? 130 ARG A CD 2 ATOM 4269 N NE . ARG A 1 130 ? 12.676 2.240 1.760 1.00 0.00 ? ? ? ? ? 130 ARG A NE 2 ATOM 4270 C CZ . ARG A 1 130 ? 13.510 3.059 1.105 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 2 ATOM 4271 N NH1 . ARG A 1 130 ? 13.403 3.201 -0.224 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 2 ATOM 4272 N NH2 . ARG A 1 130 ? 14.451 3.736 1.777 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 2 ATOM 4273 H H . ARG A 1 130 ? 9.553 -0.044 -1.601 1.00 0.00 ? ? ? ? ? 130 ARG A H 2 ATOM 4274 H HA . ARG A 1 130 ? 8.133 1.189 0.548 1.00 0.00 ? ? ? ? ? 130 ARG A HA 2 ATOM 4275 H HB2 . ARG A 1 130 ? 10.512 1.774 -1.113 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 2 ATOM 4276 H HB3 . ARG A 1 130 ? 9.543 3.204 -0.816 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 2 ATOM 4277 H HG2 . ARG A 1 130 ? 10.567 3.338 1.208 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 2 ATOM 4278 H HG3 . ARG A 1 130 ? 9.594 1.963 1.693 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 2 ATOM 4279 H HD2 . ARG A 1 130 ? 11.394 0.557 1.696 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 2 ATOM 4280 H HD3 . ARG A 1 130 ? 11.937 1.115 0.126 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 2 ATOM 4281 H HE . ARG A 1 130 ? 12.783 2.157 2.751 1.00 0.00 ? ? ? ? ? 130 ARG A HE 2 ATOM 4282 H HH11 . ARG A 1 130 ? 12.701 2.696 -0.726 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 2 ATOM 4283 H HH12 . ARG A 1 130 ? 14.026 3.812 -0.713 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 2 ATOM 4284 H HH21 . ARG A 1 130 ? 14.530 3.629 2.768 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 2 ATOM 4285 H HH22 . ARG A 1 130 ? 15.073 4.347 1.288 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 2 ATOM 4286 N N . LEU A 1 131 ? 6.570 2.782 -0.664 1.00 0.00 ? ? ? ? ? 131 LEU A N 2 ATOM 4287 C CA . LEU A 1 131 ? 5.511 3.495 -1.356 1.00 0.00 ? ? ? ? ? 131 LEU A CA 2 ATOM 4288 C C . LEU A 1 131 ? 5.697 5.000 -1.150 1.00 0.00 ? ? ? ? ? 131 LEU A C 2 ATOM 4289 O O . LEU A 1 131 ? 6.335 5.424 -0.188 1.00 0.00 ? ? ? ? ? 131 LEU A O 2 ATOM 4290 C CB . LEU A 1 131 ? 4.140 2.979 -0.915 1.00 0.00 ? ? ? ? ? 131 LEU A CB 2 ATOM 4291 C CG . LEU A 1 131 ? 3.361 2.172 -1.956 1.00 0.00 ? ? ? ? ? 131 LEU A CG 2 ATOM 4292 C CD1 . LEU A 1 131 ? 2.479 1.117 -1.284 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 2 ATOM 4293 C CD2 . LEU A 1 131 ? 2.554 3.093 -2.873 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 2 ATOM 4294 H H . LEU A 1 131 ? 6.580 2.899 0.329 1.00 0.00 ? ? ? ? ? 131 LEU A H 2 ATOM 4295 H HA . LEU A 1 131 ? 5.611 3.277 -2.419 1.00 0.00 ? ? ? ? ? 131 LEU A HA 2 ATOM 4296 H HB2 . LEU A 1 131 ? 4.275 2.358 -0.030 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 2 ATOM 4297 H HB3 . LEU A 1 131 ? 3.531 3.832 -0.616 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 2 ATOM 4298 H HG . LEU A 1 131 ? 4.077 1.641 -2.582 1.00 0.00 ? ? ? ? ? 131 LEU A HG 2 ATOM 4299 H HD11 . LEU A 1 131 ? 1.511 1.081 -1.784 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 2 ATOM 4300 H HD12 . LEU A 1 131 ? 2.962 0.142 -1.354 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 2 ATOM 4301 H HD13 . LEU A 1 131 ? 2.337 1.377 -0.235 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 2 ATOM 4302 H HD21 . LEU A 1 131 ? 1.579 3.288 -2.426 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 2 ATOM 4303 H HD22 . LEU A 1 131 ? 3.088 4.035 -3.003 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 2 ATOM 4304 H HD23 . LEU A 1 131 ? 2.420 2.614 -3.843 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 2 ATOM 4305 N N . ARG A 1 132 ? 5.128 5.766 -2.070 1.00 0.00 ? ? ? ? ? 132 ARG A N 2 ATOM 4306 C CA . ARG A 1 132 ? 5.222 7.214 -2.001 1.00 0.00 ? ? ? ? ? 132 ARG A CA 2 ATOM 4307 C C . ARG A 1 132 ? 3.831 7.842 -2.108 1.00 0.00 ? ? ? ? ? 132 ARG A C 2 ATOM 4308 O O . ARG A 1 132 ? 2.910 7.232 -2.648 1.00 0.00 ? ? ? ? ? 132 ARG A O 2 ATOM 4309 C CB . ARG A 1 132 ? 6.109 7.761 -3.121 1.00 0.00 ? ? ? ? ? 132 ARG A CB 2 ATOM 4310 C CG . ARG A 1 132 ? 5.477 7.513 -4.492 1.00 0.00 ? ? ? ? ? 132 ARG A CG 2 ATOM 4311 C CD . ARG A 1 132 ? 5.489 8.787 -5.340 1.00 0.00 ? ? ? ? ? 132 ARG A CD 2 ATOM 4312 N NE . ARG A 1 132 ? 5.478 8.438 -6.778 1.00 0.00 ? ? ? ? ? 132 ARG A NE 2 ATOM 4313 C CZ . ARG A 1 132 ? 5.609 9.330 -7.769 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 2 ATOM 4314 N NH1 . ARG A 1 132 ? 5.762 10.630 -7.484 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 2 ATOM 4315 N NH2 . ARG A 1 132 ? 5.586 8.923 -9.045 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 2 ATOM 4316 H H . ARG A 1 132 ? 4.610 5.412 -2.849 1.00 0.00 ? ? ? ? ? 132 ARG A H 2 ATOM 4317 H HA . ARG A 1 132 ? 5.671 7.418 -1.029 1.00 0.00 ? ? ? ? ? 132 ARG A HA 2 ATOM 4318 H HB2 . ARG A 1 132 ? 6.265 8.830 -2.976 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 2 ATOM 4319 H HB3 . ARG A 1 132 ? 7.090 7.288 -3.078 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 2 ATOM 4320 H HG2 . ARG A 1 132 ? 6.021 6.723 -5.009 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 2 ATOM 4321 H HG3 . ARG A 1 132 ? 4.452 7.166 -4.366 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 2 ATOM 4322 H HD2 . ARG A 1 132 ? 4.622 9.402 -5.099 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 2 ATOM 4323 H HD3 . ARG A 1 132 ? 6.375 9.379 -5.108 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 2 ATOM 4324 H HE . ARG A 1 132 ? 5.364 7.476 -7.026 1.00 0.00 ? ? ? ? ? 132 ARG A HE 2 ATOM 4325 H HH11 . ARG A 1 132 ? 5.779 10.935 -6.531 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 2 ATOM 4326 H HH12 . ARG A 1 132 ? 5.860 11.296 -8.223 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 2 ATOM 4327 H HH21 . ARG A 1 132 ? 5.471 7.952 -9.258 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 2 ATOM 4328 H HH22 . ARG A 1 132 ? 5.684 9.588 -9.785 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 2 ATOM 4329 N N . CYS A 1 133 ? 3.723 9.055 -1.584 1.00 0.00 ? ? ? ? ? 133 CYS A N 2 ATOM 4330 C CA . CYS A 1 133 ? 2.460 9.773 -1.614 1.00 0.00 ? ? ? ? ? 133 CYS A CA 2 ATOM 4331 C C . CYS A 1 133 ? 2.393 10.572 -2.917 1.00 0.00 ? ? ? ? ? 133 CYS A C 2 ATOM 4332 O O . CYS A 1 133 ? 3.421 10.991 -3.446 1.00 0.00 ? ? ? ? ? 133 CYS A O 2 ATOM 4333 C CB . CYS A 1 133 ? 2.289 10.668 -0.385 1.00 0.00 ? ? ? ? ? 133 CYS A CB 2 ATOM 4334 S SG . CYS A 1 133 ? 0.844 11.768 -0.608 1.00 0.00 ? ? ? ? ? 133 CYS A SG 2 ATOM 4335 H H . CYS A 1 133 ? 4.477 9.544 -1.147 1.00 0.00 ? ? ? ? ? 133 CYS A H 2 ATOM 4336 H HA . CYS A 1 133 ? 1.672 9.021 -1.580 1.00 0.00 ? ? ? ? ? 133 CYS A HA 2 ATOM 4337 H HB2 . CYS A 1 133 ? 2.156 10.054 0.506 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 2 ATOM 4338 H HB3 . CYS A 1 133 ? 3.189 11.263 -0.230 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 2 ATOM 4339 H HG . CYS A 1 133 ? -0.071 10.804 -0.572 1.00 0.00 ? ? ? ? ? 133 CYS A HG 2 ATOM 4340 N N . HIS A 1 134 ? 1.172 10.761 -3.396 1.00 0.00 ? ? ? ? ? 134 HIS A N 2 ATOM 4341 C CA . HIS A 1 134 ? 0.957 11.503 -4.626 1.00 0.00 ? ? ? ? ? 134 HIS A CA 2 ATOM 4342 C C . HIS A 1 134 ? 0.432 12.901 -4.297 1.00 0.00 ? ? ? ? ? 134 HIS A C 2 ATOM 4343 O O . HIS A 1 134 ? -0.770 13.151 -4.374 1.00 0.00 ? ? ? ? ? 134 HIS A O 2 ATOM 4344 C CB . HIS A 1 134 ? 0.036 10.731 -5.572 1.00 0.00 ? ? ? ? ? 134 HIS A CB 2 ATOM 4345 C CG . HIS A 1 134 ? 0.624 10.490 -6.942 1.00 0.00 ? ? ? ? ? 134 HIS A CG 2 ATOM 4346 N ND1 . HIS A 1 134 ? 1.951 10.147 -7.138 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 2 ATOM 4347 C CD2 . HIS A 1 134 ? 0.053 10.544 -8.180 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 2 ATOM 4348 C CE1 . HIS A 1 134 ? 2.158 10.005 -8.439 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 2 ATOM 4349 N NE2 . HIS A 1 134 ? 0.981 10.253 -9.083 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 2 ATOM 4350 H H . HIS A 1 134 ? 0.341 10.417 -2.959 1.00 0.00 ? ? ? ? ? 134 HIS A H 2 ATOM 4351 H HA . HIS A 1 134 ? 1.930 11.594 -5.110 1.00 0.00 ? ? ? ? ? 134 HIS A HA 2 ATOM 4352 H HB2 . HIS A 1 134 ? -0.211 9.770 -5.120 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 2 ATOM 4353 H HB3 . HIS A 1 134 ? -0.899 11.281 -5.682 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 2 ATOM 4354 H HD1 . HIS A 1 134 ? 2.636 10.027 -6.420 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 2 ATOM 4355 H HD2 . HIS A 1 134 ? -0.988 10.787 -8.391 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 2 ATOM 4356 H HE1 . HIS A 1 134 ? 3.103 9.738 -8.912 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 2 ATOM 4357 N N . THR A 1 135 ? 1.359 13.777 -3.936 1.00 0.00 ? ? ? ? ? 135 THR A N 2 ATOM 4358 C CA . THR A 1 135 ? 1.004 15.144 -3.595 1.00 0.00 ? ? ? ? ? 135 THR A CA 2 ATOM 4359 C C . THR A 1 135 ? 2.238 16.047 -3.659 1.00 0.00 ? ? ? ? ? 135 THR A C 2 ATOM 4360 O O . THR A 1 135 ? 3.248 15.682 -4.257 1.00 0.00 ? ? ? ? ? 135 THR A O 2 ATOM 4361 C CB . THR A 1 135 ? 0.332 15.129 -2.220 1.00 0.00 ? ? ? ? ? 135 THR A CB 2 ATOM 4362 O OG1 . THR A 1 135 ? -0.305 16.401 -2.131 1.00 0.00 ? ? ? ? ? 135 THR A OG1 2 ATOM 4363 C CG2 . THR A 1 135 ? 1.345 15.139 -1.074 1.00 0.00 ? ? ? ? ? 135 THR A CG2 2 ATOM 4364 H H . THR A 1 135 ? 2.334 13.566 -3.876 1.00 0.00 ? ? ? ? ? 135 THR A H 2 ATOM 4365 H HA . THR A 1 135 ? 0.299 15.513 -4.340 1.00 0.00 ? ? ? ? ? 135 THR A HA 2 ATOM 4366 H HB . THR A 1 135 ? -0.350 14.284 -2.130 1.00 0.00 ? ? ? ? ? 135 THR A HB 2 ATOM 4367 H HG1 . THR A 1 135 ? -0.861 16.447 -1.302 1.00 0.00 ? ? ? ? ? 135 THR A HG1 2 ATOM 4368 H HG21 . THR A 1 135 ? 2.243 14.600 -1.377 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 2 ATOM 4369 H HG22 . THR A 1 135 ? 1.605 16.169 -0.827 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 2 ATOM 4370 H HG23 . THR A 1 135 ? 0.909 14.655 -0.200 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 2 ATOM 4371 N N . VAL A 1 136 ? 2.114 17.208 -3.033 1.00 0.00 ? ? ? ? ? 136 VAL A N 2 ATOM 4372 C CA . VAL A 1 136 ? 3.207 18.166 -3.011 1.00 0.00 ? ? ? ? ? 136 VAL A CA 2 ATOM 4373 C C . VAL A 1 136 ? 3.321 18.771 -1.610 1.00 0.00 ? ? ? ? ? 136 VAL A C 2 ATOM 4374 O O . VAL A 1 136 ? 2.316 18.949 -0.923 1.00 0.00 ? ? ? ? ? 136 VAL A O 2 ATOM 4375 C CB . VAL A 1 136 ? 3.002 19.219 -4.102 1.00 0.00 ? ? ? ? ? 136 VAL A CB 2 ATOM 4376 C CG1 . VAL A 1 136 ? 1.757 20.063 -3.822 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 2 ATOM 4377 C CG2 . VAL A 1 136 ? 4.242 20.102 -4.251 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 2 ATOM 4378 H H . VAL A 1 136 ? 1.289 17.497 -2.548 1.00 0.00 ? ? ? ? ? 136 VAL A H 2 ATOM 4379 H HA . VAL A 1 136 ? 4.125 17.623 -3.234 1.00 0.00 ? ? ? ? ? 136 VAL A HA 2 ATOM 4380 H HB . VAL A 1 136 ? 2.847 18.697 -5.046 1.00 0.00 ? ? ? ? ? 136 VAL A HB 2 ATOM 4381 H HG11 . VAL A 1 136 ? 1.623 20.789 -4.624 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 2 ATOM 4382 H HG12 . VAL A 1 136 ? 0.883 19.415 -3.768 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 2 ATOM 4383 H HG13 . VAL A 1 136 ? 1.880 20.588 -2.874 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 2 ATOM 4384 H HG21 . VAL A 1 136 ? 5.138 19.485 -4.186 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 2 ATOM 4385 H HG22 . VAL A 1 136 ? 4.216 20.604 -5.218 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 2 ATOM 4386 H HG23 . VAL A 1 136 ? 4.256 20.847 -3.456 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 2 ATOM 4387 N N . GLU A 1 137 ? 4.553 19.070 -1.228 1.00 0.00 ? ? ? ? ? 137 GLU A N 2 ATOM 4388 C CA . GLU A 1 137 ? 4.811 19.652 0.079 1.00 0.00 ? ? ? ? ? 137 GLU A CA 2 ATOM 4389 C C . GLU A 1 137 ? 4.328 21.103 0.119 1.00 0.00 ? ? ? ? ? 137 GLU A C 2 ATOM 4390 O O . GLU A 1 137 ? 3.425 21.439 0.883 1.00 0.00 ? ? ? ? ? 137 GLU A O 2 ATOM 4391 C CB . GLU A 1 137 ? 6.296 19.558 0.437 1.00 0.00 ? ? ? ? ? 137 GLU A CB 2 ATOM 4392 C CG . GLU A 1 137 ? 6.483 19.146 1.898 1.00 0.00 ? ? ? ? ? 137 GLU A CG 2 ATOM 4393 C CD . GLU A 1 137 ? 6.423 20.362 2.824 1.00 0.00 ? ? ? ? ? 137 GLU A CD 2 ATOM 4394 O OE1 . GLU A 1 137 ? 7.484 21.002 2.989 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 2 ATOM 4395 O OE2 . GLU A 1 137 ? 5.318 20.625 3.345 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 2 ATOM 4396 H H . GLU A 1 137 ? 5.365 18.922 -1.792 1.00 0.00 ? ? ? ? ? 137 GLU A H 2 ATOM 4397 H HA . GLU A 1 137 ? 4.236 19.050 0.782 1.00 0.00 ? ? ? ? ? 137 GLU A HA 2 ATOM 4398 H HB2 . GLU A 1 137 ? 6.786 18.835 -0.215 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 2 ATOM 4399 H HB3 . GLU A 1 137 ? 6.777 20.521 0.263 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 2 ATOM 4400 H HG2 . GLU A 1 137 ? 5.709 18.432 2.179 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 2 ATOM 4401 H HG3 . GLU A 1 137 ? 7.441 18.640 2.017 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 2 ATOM 4402 N N . SER A 1 138 ? 4.950 21.924 -0.714 1.00 0.00 ? ? ? ? ? 138 SER A N 2 ATOM 4403 C CA . SER A 1 138 ? 4.595 23.331 -0.783 1.00 0.00 ? ? ? ? ? 138 SER A CA 2 ATOM 4404 C C . SER A 1 138 ? 5.030 24.044 0.498 1.00 0.00 ? ? ? ? ? 138 SER A C 2 ATOM 4405 O O . SER A 1 138 ? 5.367 23.398 1.489 1.00 0.00 ? ? ? ? ? 138 SER A O 2 ATOM 4406 C CB . SER A 1 138 ? 3.091 23.509 -1.005 1.00 0.00 ? ? ? ? ? 138 SER A CB 2 ATOM 4407 O OG . SER A 1 138 ? 2.784 24.772 -1.589 1.00 0.00 ? ? ? ? ? 138 SER A OG 2 ATOM 4408 H H . SER A 1 138 ? 5.684 21.642 -1.333 1.00 0.00 ? ? ? ? ? 138 SER A H 2 ATOM 4409 H HA . SER A 1 138 ? 5.137 23.724 -1.643 1.00 0.00 ? ? ? ? ? 138 SER A HA 2 ATOM 4410 H HB2 . SER A 1 138 ? 2.724 22.712 -1.652 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 2 ATOM 4411 H HB3 . SER A 1 138 ? 2.570 23.413 -0.053 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 2 ATOM 4412 H HG . SER A 1 138 ? 3.610 25.181 -1.975 1.00 0.00 ? ? ? ? ? 138 SER A HG 2 ATOM 4413 N N . SER A 1 139 ? 5.009 25.368 0.437 1.00 0.00 ? ? ? ? ? 139 SER A N 2 ATOM 4414 C CA . SER A 1 139 ? 5.397 26.176 1.581 1.00 0.00 ? ? ? ? ? 139 SER A CA 2 ATOM 4415 C C . SER A 1 139 ? 6.872 25.938 1.913 1.00 0.00 ? ? ? ? ? 139 SER A C 2 ATOM 4416 O O . SER A 1 139 ? 7.395 24.848 1.686 1.00 0.00 ? ? ? ? ? 139 SER A O 2 ATOM 4417 C CB . SER A 1 139 ? 4.522 25.866 2.797 1.00 0.00 ? ? ? ? ? 139 SER A CB 2 ATOM 4418 O OG . SER A 1 139 ? 4.179 27.044 3.521 1.00 0.00 ? ? ? ? ? 139 SER A OG 2 ATOM 4419 H H . SER A 1 139 ? 4.733 25.886 -0.373 1.00 0.00 ? ? ? ? ? 139 SER A H 2 ATOM 4420 H HA . SER A 1 139 ? 5.236 27.209 1.272 1.00 0.00 ? ? ? ? ? 139 SER A HA 2 ATOM 4421 H HB2 . SER A 1 139 ? 3.612 25.364 2.470 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 2 ATOM 4422 H HB3 . SER A 1 139 ? 5.048 25.175 3.455 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 2 ATOM 4423 H HG . SER A 1 139 ? 4.939 27.317 4.111 1.00 0.00 ? ? ? ? ? 139 SER A HG 2 ATOM 4424 N N . LYS A 1 140 ? 7.500 26.976 2.445 1.00 0.00 ? ? ? ? ? 140 LYS A N 2 ATOM 4425 C CA . LYS A 1 140 ? 8.904 26.893 2.811 1.00 0.00 ? ? ? ? ? 140 LYS A CA 2 ATOM 4426 C C . LYS A 1 140 ? 9.241 28.027 3.782 1.00 0.00 ? ? ? ? ? 140 LYS A C 2 ATOM 4427 O O . LYS A 1 140 ? 8.695 29.124 3.674 1.00 0.00 ? ? ? ? ? 140 LYS A O 2 ATOM 4428 C CB . LYS A 1 140 ? 9.784 26.873 1.559 1.00 0.00 ? ? ? ? ? 140 LYS A CB 2 ATOM 4429 C CG . LYS A 1 140 ? 10.835 25.765 1.645 1.00 0.00 ? ? ? ? ? 140 LYS A CG 2 ATOM 4430 C CD . LYS A 1 140 ? 11.122 25.174 0.264 1.00 0.00 ? ? ? ? ? 140 LYS A CD 2 ATOM 4431 C CE . LYS A 1 140 ? 12.524 24.564 0.210 1.00 0.00 ? ? ? ? ? 140 LYS A CE 2 ATOM 4432 N NZ . LYS A 1 140 ? 12.944 24.352 -1.194 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 2 ATOM 4433 H H . LYS A 1 140 ? 7.067 27.859 2.626 1.00 0.00 ? ? ? ? ? 140 LYS A H 2 ATOM 4434 H HA . LYS A 1 140 ? 9.052 25.943 3.324 1.00 0.00 ? ? ? ? ? 140 LYS A HA 2 ATOM 4435 H HB2 . LYS A 1 140 ? 9.163 26.723 0.676 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 2 ATOM 4436 H HB3 . LYS A 1 140 ? 10.276 27.838 1.442 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 2 ATOM 4437 H HG2 . LYS A 1 140 ? 11.755 26.163 2.073 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 2 ATOM 4438 H HG3 . LYS A 1 140 ? 10.486 24.979 2.316 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 2 ATOM 4439 H HD2 . LYS A 1 140 ? 10.381 24.410 0.029 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 2 ATOM 4440 H HD3 . LYS A 1 140 ? 11.030 25.951 -0.495 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 2 ATOM 4441 H HE2 . LYS A 1 140 ? 13.233 25.222 0.712 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 2 ATOM 4442 H HE3 . LYS A 1 140 ? 12.536 23.615 0.746 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 2 ATOM 4443 H HZ1 . LYS A 1 140 ? 13.201 25.229 -1.601 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 2 ATOM 4444 H HZ2 . LYS A 1 140 ? 13.727 23.731 -1.218 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 2 ATOM 4445 H HZ3 . LYS A 1 140 ? 12.186 23.954 -1.712 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 2 ATOM 4446 N N . PRO A 1 141 ? 10.162 27.715 4.732 1.00 0.00 ? ? ? ? ? 141 PRO A N 2 ATOM 4447 C CA . PRO A 1 141 ? 10.578 28.695 5.721 1.00 0.00 ? ? ? ? ? 141 PRO A CA 2 ATOM 4448 C C . PRO A 1 141 ? 11.517 29.733 5.103 1.00 0.00 ? ? ? ? ? 141 PRO A C 2 ATOM 4449 O O . PRO A 1 141 ? 11.779 29.701 3.902 1.00 0.00 ? ? ? ? ? 141 PRO A O 2 ATOM 4450 C CB . PRO A 1 141 ? 11.235 27.884 6.826 1.00 0.00 ? ? ? ? ? 141 PRO A CB 2 ATOM 4451 C CG . PRO A 1 141 ? 11.578 26.538 6.208 1.00 0.00 ? ? ? ? ? 141 PRO A CG 2 ATOM 4452 C CD . PRO A 1 141 ? 10.829 26.426 4.890 1.00 0.00 ? ? ? ? ? 141 PRO A CD 2 ATOM 4453 H HA . PRO A 1 141 ? 9.788 29.207 6.057 1.00 0.00 ? ? ? ? ? 141 PRO A HA 2 ATOM 4454 H HB2 . PRO A 1 141 ? 12.130 28.382 7.198 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 2 ATOM 4455 H HB3 . PRO A 1 141 ? 10.562 27.763 7.675 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 2 ATOM 4456 H HG2 . PRO A 1 141 ? 12.653 26.456 6.045 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 2 ATOM 4457 H HG3 . PRO A 1 141 ? 11.294 25.726 6.879 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 2 ATOM 4458 H HD2 . PRO A 1 141 ? 11.511 26.229 4.063 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 2 ATOM 4459 H HD3 . PRO A 1 141 ? 10.110 25.608 4.912 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 2 ATOM 4460 N N . ASN A 1 142 ? 11.997 30.629 5.952 1.00 0.00 ? ? ? ? ? 142 ASN A N 2 ATOM 4461 C CA . ASN A 1 142 ? 12.901 31.675 5.505 1.00 0.00 ? ? ? ? ? 142 ASN A CA 2 ATOM 4462 C C . ASN A 1 142 ? 14.106 31.739 6.446 1.00 0.00 ? ? ? ? ? 142 ASN A C 2 ATOM 4463 O O . ASN A 1 142 ? 15.251 31.692 5.999 1.00 0.00 ? ? ? ? ? 142 ASN A O 2 ATOM 4464 C CB . ASN A 1 142 ? 12.214 33.042 5.522 1.00 0.00 ? ? ? ? ? 142 ASN A CB 2 ATOM 4465 C CG . ASN A 1 142 ? 12.764 33.947 4.418 1.00 0.00 ? ? ? ? ? 142 ASN A CG 2 ATOM 4466 O OD1 . ASN A 1 142 ? 13.292 33.495 3.416 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 2 ATOM 4467 N ND2 . ASN A 1 142 ? 12.611 35.246 4.657 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 2 ATOM 4468 H H . ASN A 1 142 ? 11.779 30.648 6.928 1.00 0.00 ? ? ? ? ? 142 ASN A H 2 ATOM 4469 H HA . ASN A 1 142 ? 13.180 31.397 4.489 1.00 0.00 ? ? ? ? ? 142 ASN A HA 2 ATOM 4470 H HB2 . ASN A 1 142 ? 11.139 32.914 5.391 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 2 ATOM 4471 H HB3 . ASN A 1 142 ? 12.362 33.515 6.493 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 2 ATOM 4472 H HD21 . ASN A 1 142 ? 12.169 35.551 5.501 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 2 ATOM 4473 H HD22 . ASN A 1 142 ? 12.939 35.919 3.994 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 2 ATOM 4474 N N . SER A 1 143 ? 13.806 31.847 7.732 1.00 0.00 ? ? ? ? ? 143 SER A N 2 ATOM 4475 C CA . SER A 1 143 ? 14.851 31.918 8.740 1.00 0.00 ? ? ? ? ? 143 SER A CA 2 ATOM 4476 C C . SER A 1 143 ? 15.765 33.114 8.463 1.00 0.00 ? ? ? ? ? 143 SER A C 2 ATOM 4477 O O . SER A 1 143 ? 15.818 33.611 7.339 1.00 0.00 ? ? ? ? ? 143 SER A O 2 ATOM 4478 C CB . SER A 1 143 ? 15.666 30.625 8.781 1.00 0.00 ? ? ? ? ? 143 SER A CB 2 ATOM 4479 O OG . SER A 1 143 ? 15.076 29.648 9.633 1.00 0.00 ? ? ? ? ? 143 SER A OG 2 ATOM 4480 H H . SER A 1 143 ? 12.873 31.885 8.088 1.00 0.00 ? ? ? ? ? 143 SER A H 2 ATOM 4481 H HA . SER A 1 143 ? 14.328 32.048 9.688 1.00 0.00 ? ? ? ? ? 143 SER A HA 2 ATOM 4482 H HB2 . SER A 1 143 ? 15.755 30.220 7.772 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 2 ATOM 4483 H HB3 . SER A 1 143 ? 16.677 30.844 9.126 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 2 ATOM 4484 H HG . SER A 1 143 ? 14.476 29.049 9.103 1.00 0.00 ? ? ? ? ? 143 SER A HG 2 ATOM 4485 N N . LEU A 1 144 ? 16.461 33.540 9.506 1.00 0.00 ? ? ? ? ? 144 LEU A N 2 ATOM 4486 C CA . LEU A 1 144 ? 17.370 34.668 9.390 1.00 0.00 ? ? ? ? ? 144 LEU A CA 2 ATOM 4487 C C . LEU A 1 144 ? 18.172 34.807 10.685 1.00 0.00 ? ? ? ? ? 144 LEU A C 2 ATOM 4488 O O . LEU A 1 144 ? 17.855 34.168 11.687 1.00 0.00 ? ? ? ? ? 144 LEU A O 2 ATOM 4489 C CB . LEU A 1 144 ? 16.605 35.934 9.000 1.00 0.00 ? ? ? ? ? 144 LEU A CB 2 ATOM 4490 C CG . LEU A 1 144 ? 16.784 36.409 7.557 1.00 0.00 ? ? ? ? ? 144 LEU A CG 2 ATOM 4491 C CD1 . LEU A 1 144 ? 15.430 36.670 6.894 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 2 ATOM 4492 C CD2 . LEU A 1 144 ? 17.700 37.633 7.491 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 2 ATOM 4493 H H . LEU A 1 144 ? 16.411 33.130 10.417 1.00 0.00 ? ? ? ? ? 144 LEU A H 2 ATOM 4494 H HA . LEU A 1 144 ? 18.062 34.446 8.577 1.00 0.00 ? ? ? ? ? 144 LEU A HA 2 ATOM 4495 H HB2 . LEU A 1 144 ? 15.543 35.762 9.176 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 2 ATOM 4496 H HB3 . LEU A 1 144 ? 16.912 36.740 9.667 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 2 ATOM 4497 H HG . LEU A 1 144 ? 17.270 35.612 6.993 1.00 0.00 ? ? ? ? ? 144 LEU A HG 2 ATOM 4498 H HD11 . LEU A 1 144 ? 15.504 37.547 6.251 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 2 ATOM 4499 H HD12 . LEU A 1 144 ? 15.145 35.804 6.295 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 2 ATOM 4500 H HD13 . LEU A 1 144 ? 14.677 36.844 7.662 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 2 ATOM 4501 H HD21 . LEU A 1 144 ? 17.525 38.264 8.362 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 2 ATOM 4502 H HD22 . LEU A 1 144 ? 18.740 37.308 7.481 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 2 ATOM 4503 H HD23 . LEU A 1 144 ? 17.487 38.198 6.584 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 2 ATOM 4504 N N . MET A 1 145 ? 19.195 35.647 10.623 1.00 0.00 ? ? ? ? ? 145 MET A N 2 ATOM 4505 C CA . MET A 1 145 ? 20.044 35.879 11.778 1.00 0.00 ? ? ? ? ? 145 MET A CA 2 ATOM 4506 C C . MET A 1 145 ? 20.713 37.252 11.701 1.00 0.00 ? ? ? ? ? 145 MET A C 2 ATOM 4507 O O . MET A 1 145 ? 20.789 37.850 10.628 1.00 0.00 ? ? ? ? ? 145 MET A O 2 ATOM 4508 C CB . MET A 1 145 ? 21.118 34.791 11.849 1.00 0.00 ? ? ? ? ? 145 MET A CB 2 ATOM 4509 C CG . MET A 1 145 ? 21.648 34.636 13.276 1.00 0.00 ? ? ? ? ? 145 MET A CG 2 ATOM 4510 S SD . MET A 1 145 ? 21.974 32.916 13.623 1.00 0.00 ? ? ? ? ? 145 MET A SD 2 ATOM 4511 C CE . MET A 1 145 ? 22.785 33.067 15.206 1.00 0.00 ? ? ? ? ? 145 MET A CE 2 ATOM 4512 H H . MET A 1 145 ? 19.445 36.163 9.804 1.00 0.00 ? ? ? ? ? 145 MET A H 2 ATOM 4513 H HA . MET A 1 145 ? 19.381 35.838 12.642 1.00 0.00 ? ? ? ? ? 145 MET A HA 2 ATOM 4514 H HB2 . MET A 1 145 ? 20.703 33.843 11.507 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 2 ATOM 4515 H HB3 . MET A 1 145 ? 21.939 35.041 11.177 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 2 ATOM 4516 H HG2 . MET A 1 145 ? 22.561 35.219 13.399 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 2 ATOM 4517 H HG3 . MET A 1 145 ? 20.921 35.028 13.988 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 2 ATOM 4518 H HE1 . MET A 1 145 ? 23.704 32.481 15.200 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 2 ATOM 4519 H HE2 . MET A 1 145 ? 23.023 34.114 15.393 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 2 ATOM 4520 H HE3 . MET A 1 145 ? 22.124 32.698 15.990 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 2 ATOM 4521 N N . LEU A 1 146 ? 21.182 37.713 12.851 1.00 0.00 ? ? ? ? ? 146 LEU A N 2 ATOM 4522 C CA . LEU A 1 146 ? 21.843 39.005 12.927 1.00 0.00 ? ? ? ? ? 146 LEU A CA 2 ATOM 4523 C C . LEU A 1 146 ? 22.843 38.995 14.085 1.00 0.00 ? ? ? ? ? 146 LEU A C 2 ATOM 4524 O O . LEU A 1 146 ? 22.602 38.363 15.112 1.00 0.00 ? ? ? ? ? 146 LEU A O 2 ATOM 4525 C CB . LEU A 1 146 ? 20.810 40.130 13.016 1.00 0.00 ? ? ? ? ? 146 LEU A CB 2 ATOM 4526 C CG . LEU A 1 146 ? 20.434 40.585 14.428 1.00 0.00 ? ? ? ? ? 146 LEU A CG 2 ATOM 4527 C CD1 . LEU A 1 146 ? 20.072 39.389 15.311 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 2 ATOM 4528 C CD2 . LEU A 1 146 ? 21.547 41.436 15.044 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 2 ATOM 4529 H H . LEU A 1 146 ? 21.117 37.220 13.719 1.00 0.00 ? ? ? ? ? 146 LEU A H 2 ATOM 4530 H HA . LEU A 1 146 ? 22.393 39.145 11.996 1.00 0.00 ? ? ? ? ? 146 LEU A HA 2 ATOM 4531 H HB2 . LEU A 1 146 ? 21.191 40.991 12.468 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 2 ATOM 4532 H HB3 . LEU A 1 146 ? 19.902 39.805 12.507 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 2 ATOM 4533 H HG . LEU A 1 146 ? 19.547 41.215 14.359 1.00 0.00 ? ? ? ? ? 146 LEU A HG 2 ATOM 4534 H HD11 . LEU A 1 146 ? 19.097 39.559 15.770 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 2 ATOM 4535 H HD12 . LEU A 1 146 ? 20.034 38.486 14.702 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 2 ATOM 4536 H HD13 . LEU A 1 146 ? 20.825 39.271 16.090 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 2 ATOM 4537 H HD21 . LEU A 1 146 ? 22.363 41.540 14.329 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 2 ATOM 4538 H HD22 . LEU A 1 146 ? 21.154 42.422 15.293 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 2 ATOM 4539 H HD23 . LEU A 1 146 ? 21.915 40.953 15.948 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 2 ATOM 4540 N N . SER A 1 147 ? 23.944 39.702 13.879 1.00 0.00 ? ? ? ? ? 147 SER A N 2 ATOM 4541 C CA . SER A 1 147 ? 24.982 39.782 14.893 1.00 0.00 ? ? ? ? ? 147 SER A CA 2 ATOM 4542 C C . SER A 1 147 ? 25.687 41.138 14.814 1.00 0.00 ? ? ? ? ? 147 SER A C 2 ATOM 4543 O O . SER A 1 147 ? 25.421 41.928 13.910 1.00 0.00 ? ? ? ? ? 147 SER A O 2 ATOM 4544 C CB . SER A 1 147 ? 25.995 38.647 14.735 1.00 0.00 ? ? ? ? ? 147 SER A CB 2 ATOM 4545 O OG . SER A 1 147 ? 26.504 38.207 15.992 1.00 0.00 ? ? ? ? ? 147 SER A OG 2 ATOM 4546 H H . SER A 1 147 ? 24.133 40.213 13.041 1.00 0.00 ? ? ? ? ? 147 SER A H 2 ATOM 4547 H HA . SER A 1 147 ? 24.463 39.675 15.846 1.00 0.00 ? ? ? ? ? 147 SER A HA 2 ATOM 4548 H HB2 . SER A 1 147 ? 25.524 37.809 14.222 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 2 ATOM 4549 H HB3 . SER A 1 147 ? 26.820 38.982 14.107 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 2 ATOM 4550 H HG . SER A 1 147 ? 25.855 38.427 16.720 1.00 0.00 ? ? ? ? ? 147 SER A HG 2 ATOM 4551 N N . GLY A 1 148 ? 26.571 41.365 15.774 1.00 0.00 ? ? ? ? ? 148 GLY A N 2 ATOM 4552 C CA . GLY A 1 148 ? 27.317 42.612 15.825 1.00 0.00 ? ? ? ? ? 148 GLY A CA 2 ATOM 4553 C C . GLY A 1 148 ? 28.309 42.610 16.989 1.00 0.00 ? ? ? ? ? 148 GLY A C 2 ATOM 4554 O O . GLY A 1 148 ? 28.052 43.214 18.029 1.00 0.00 ? ? ? ? ? 148 GLY A O 2 ATOM 4555 H H . GLY A 1 148 ? 26.781 40.717 16.506 1.00 0.00 ? ? ? ? ? 148 GLY A H 2 ATOM 4556 H HA2 . GLY A 1 148 ? 27.852 42.758 14.886 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 2 ATOM 4557 H HA3 . GLY A 1 148 ? 26.626 43.448 15.932 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 2 ATOM 4558 N N . PRO A 1 149 ? 29.452 41.907 16.769 1.00 0.00 ? ? ? ? ? 149 PRO A N 2 ATOM 4559 C CA . PRO A 1 149 ? 30.485 41.819 17.787 1.00 0.00 ? ? ? ? ? 149 PRO A CA 2 ATOM 4560 C C . PRO A 1 149 ? 31.269 43.130 17.888 1.00 0.00 ? ? ? ? ? 149 PRO A C 2 ATOM 4561 O O . PRO A 1 149 ? 31.016 44.068 17.134 1.00 0.00 ? ? ? ? ? 149 PRO A O 2 ATOM 4562 C CB . PRO A 1 149 ? 31.349 40.641 17.370 1.00 0.00 ? ? ? ? ? 149 PRO A CB 2 ATOM 4563 C CG . PRO A 1 149 ? 31.050 40.404 15.899 1.00 0.00 ? ? ? ? ? 149 PRO A CG 2 ATOM 4564 C CD . PRO A 1 149 ? 29.791 41.180 15.549 1.00 0.00 ? ? ? ? ? 149 PRO A CD 2 ATOM 4565 H HA . PRO A 1 149 ? 30.073 41.677 18.687 1.00 0.00 ? ? ? ? ? 149 PRO A HA 2 ATOM 4566 H HB2 . PRO A 1 149 ? 32.406 40.858 17.524 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 2 ATOM 4567 H HB3 . PRO A 1 149 ? 31.116 39.756 17.964 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 2 ATOM 4568 H HG2 . PRO A 1 149 ? 31.886 40.733 15.282 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 2 ATOM 4569 H HG3 . PRO A 1 149 ? 30.909 39.341 15.705 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 2 ATOM 4570 H HD2 . PRO A 1 149 ? 29.966 41.863 14.717 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 2 ATOM 4571 H HD3 . PRO A 1 149 ? 28.984 40.512 15.249 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 2 ATOM 4572 N N . SER A 1 150 ? 32.205 43.151 18.825 1.00 0.00 ? ? ? ? ? 150 SER A N 2 ATOM 4573 C CA . SER A 1 150 ? 33.027 44.331 19.035 1.00 0.00 ? ? ? ? ? 150 SER A CA 2 ATOM 4574 C C . SER A 1 150 ? 34.227 43.982 19.917 1.00 0.00 ? ? ? ? ? 150 SER A C 2 ATOM 4575 O O . SER A 1 150 ? 34.248 42.932 20.556 1.00 0.00 ? ? ? ? ? 150 SER A O 2 ATOM 4576 C CB . SER A 1 150 ? 32.215 45.464 19.666 1.00 0.00 ? ? ? ? ? 150 SER A CB 2 ATOM 4577 O OG . SER A 1 150 ? 31.273 46.019 18.753 1.00 0.00 ? ? ? ? ? 150 SER A OG 2 ATOM 4578 H H . SER A 1 150 ? 32.404 42.384 19.435 1.00 0.00 ? ? ? ? ? 150 SER A H 2 ATOM 4579 H HA . SER A 1 150 ? 33.358 44.632 18.040 1.00 0.00 ? ? ? ? ? 150 SER A HA 2 ATOM 4580 H HB2 . SER A 1 150 ? 31.690 45.087 20.544 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 2 ATOM 4581 H HB3 . SER A 1 150 ? 32.892 46.246 20.011 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 2 ATOM 4582 H HG . SER A 1 150 ? 30.419 46.230 19.228 1.00 0.00 ? ? ? ? ? 150 SER A HG 2 ATOM 4583 N N . SER A 1 151 ? 35.199 44.883 19.923 1.00 0.00 ? ? ? ? ? 151 SER A N 2 ATOM 4584 C CA . SER A 1 151 ? 36.400 44.684 20.716 1.00 0.00 ? ? ? ? ? 151 SER A CA 2 ATOM 4585 C C . SER A 1 151 ? 36.799 45.994 21.399 1.00 0.00 ? ? ? ? ? 151 SER A C 2 ATOM 4586 O O . SER A 1 151 ? 36.877 46.059 22.625 1.00 0.00 ? ? ? ? ? 151 SER A O 2 ATOM 4587 C CB . SER A 1 151 ? 37.550 44.164 19.852 1.00 0.00 ? ? ? ? ? 151 SER A CB 2 ATOM 4588 O OG . SER A 1 151 ? 38.599 43.606 20.639 1.00 0.00 ? ? ? ? ? 151 SER A OG 2 ATOM 4589 H H . SER A 1 151 ? 35.174 45.735 19.400 1.00 0.00 ? ? ? ? ? 151 SER A H 2 ATOM 4590 H HA . SER A 1 151 ? 36.134 43.931 21.458 1.00 0.00 ? ? ? ? ? 151 SER A HA 2 ATOM 4591 H HB2 . SER A 1 151 ? 37.173 43.409 19.162 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 2 ATOM 4592 H HB3 . SER A 1 151 ? 37.946 44.980 19.247 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 2 ATOM 4593 H HG . SER A 1 151 ? 38.861 44.245 21.363 1.00 0.00 ? ? ? ? ? 151 SER A HG 2 ATOM 4594 N N . GLY A 1 152 ? 37.040 47.004 20.577 1.00 0.00 ? ? ? ? ? 152 GLY A N 2 ATOM 4595 C CA . GLY A 1 152 ? 37.429 48.308 21.087 1.00 0.00 ? ? ? ? ? 152 GLY A CA 2 ATOM 4596 C C . GLY A 1 152 ? 36.204 49.198 21.306 1.00 0.00 ? ? ? ? ? 152 GLY A C 2 ATOM 4597 O O . GLY A 1 152 ? 36.211 50.371 20.936 1.00 0.00 ? ? ? ? ? 152 GLY A O 2 ATOM 4598 H H . GLY A 1 152 ? 36.974 46.942 19.581 1.00 0.00 ? ? ? ? ? 152 GLY A H 2 ATOM 4599 H HA2 . GLY A 1 152 ? 37.969 48.188 22.026 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 2 ATOM 4600 H HA3 . GLY A 1 152 ? 38.111 48.788 20.385 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 2 ATOM 4601 N N . GLY A 1 1 ? 25.610 16.520 -13.273 1.00 0.00 ? ? ? ? ? 1 GLY A N 3 ATOM 4602 C CA . GLY A 1 1 ? 24.619 17.566 -13.084 1.00 0.00 ? ? ? ? ? 1 GLY A CA 3 ATOM 4603 C C . GLY A 1 1 ? 23.461 17.073 -12.214 1.00 0.00 ? ? ? ? ? 1 GLY A C 3 ATOM 4604 O O . GLY A 1 1 ? 23.545 16.007 -11.607 1.00 0.00 ? ? ? ? ? 1 GLY A O 3 ATOM 4605 H 1H . GLY A 1 1 ? 25.255 15.665 -13.650 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 3 ATOM 4606 H HA2 . GLY A 1 1 ? 25.085 18.434 -12.618 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 3 ATOM 4607 H HA3 . GLY A 1 1 ? 24.238 17.890 -14.053 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 3 ATOM 4608 N N . SER A 1 2 ? 22.406 17.874 -12.181 1.00 0.00 ? ? ? ? ? 2 SER A N 3 ATOM 4609 C CA . SER A 1 2 ? 21.232 17.533 -11.395 1.00 0.00 ? ? ? ? ? 2 SER A CA 3 ATOM 4610 C C . SER A 1 2 ? 19.963 17.946 -12.144 1.00 0.00 ? ? ? ? ? 2 SER A C 3 ATOM 4611 O O . SER A 1 2 ? 19.530 19.094 -12.052 1.00 0.00 ? ? ? ? ? 2 SER A O 3 ATOM 4612 C CB . SER A 1 2 ? 21.277 18.200 -10.019 1.00 0.00 ? ? ? ? ? 2 SER A CB 3 ATOM 4613 O OG . SER A 1 2 ? 21.240 17.246 -8.961 1.00 0.00 ? ? ? ? ? 2 SER A OG 3 ATOM 4614 H H . SER A 1 2 ? 22.345 18.740 -12.677 1.00 0.00 ? ? ? ? ? 2 SER A H 3 ATOM 4615 H HA . SER A 1 2 ? 21.270 16.450 -11.275 1.00 0.00 ? ? ? ? ? 2 SER A HA 3 ATOM 4616 H HB2 . SER A 1 2 ? 22.185 18.798 -9.936 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 3 ATOM 4617 H HB3 . SER A 1 2 ? 20.434 18.884 -9.920 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 3 ATOM 4618 H HG . SER A 1 2 ? 21.803 17.560 -8.197 1.00 0.00 ? ? ? ? ? 2 SER A HG 3 ATOM 4619 N N . SER A 1 3 ? 19.402 16.988 -12.867 1.00 0.00 ? ? ? ? ? 3 SER A N 3 ATOM 4620 C CA . SER A 1 3 ? 18.192 17.238 -13.631 1.00 0.00 ? ? ? ? ? 3 SER A CA 3 ATOM 4621 C C . SER A 1 3 ? 17.468 15.919 -13.909 1.00 0.00 ? ? ? ? ? 3 SER A C 3 ATOM 4622 O O . SER A 1 3 ? 18.070 14.849 -13.841 1.00 0.00 ? ? ? ? ? 3 SER A O 3 ATOM 4623 C CB . SER A 1 3 ? 18.507 17.958 -14.943 1.00 0.00 ? ? ? ? ? 3 SER A CB 3 ATOM 4624 O OG . SER A 1 3 ? 19.625 17.382 -15.613 1.00 0.00 ? ? ? ? ? 3 SER A OG 3 ATOM 4625 H H . SER A 1 3 ? 19.761 16.057 -12.936 1.00 0.00 ? ? ? ? ? 3 SER A H 3 ATOM 4626 H HA . SER A 1 3 ? 17.581 17.884 -13.000 1.00 0.00 ? ? ? ? ? 3 SER A HA 3 ATOM 4627 H HB2 . SER A 1 3 ? 17.635 17.921 -15.596 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 3 ATOM 4628 H HB3 . SER A 1 3 ? 18.709 19.010 -14.740 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 3 ATOM 4629 H HG . SER A 1 3 ? 19.583 16.384 -15.553 1.00 0.00 ? ? ? ? ? 3 SER A HG 3 ATOM 4630 N N . GLY A 1 4 ? 16.185 16.039 -14.218 1.00 0.00 ? ? ? ? ? 4 GLY A N 3 ATOM 4631 C CA . GLY A 1 4 ? 15.372 14.870 -14.508 1.00 0.00 ? ? ? ? ? 4 GLY A CA 3 ATOM 4632 C C . GLY A 1 4 ? 13.939 15.273 -14.862 1.00 0.00 ? ? ? ? ? 4 GLY A C 3 ATOM 4633 O O . GLY A 1 4 ? 13.522 16.398 -14.593 1.00 0.00 ? ? ? ? ? 4 GLY A O 3 ATOM 4634 H H . GLY A 1 4 ? 15.702 16.914 -14.272 1.00 0.00 ? ? ? ? ? 4 GLY A H 3 ATOM 4635 H HA2 . GLY A 1 4 ? 15.812 14.313 -15.335 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 3 ATOM 4636 H HA3 . GLY A 1 4 ? 15.364 14.206 -13.644 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 3 ATOM 4637 N N . SER A 1 5 ? 13.224 14.331 -15.461 1.00 0.00 ? ? ? ? ? 5 SER A N 3 ATOM 4638 C CA . SER A 1 5 ? 11.847 14.574 -15.855 1.00 0.00 ? ? ? ? ? 5 SER A CA 3 ATOM 4639 C C . SER A 1 5 ? 10.930 13.526 -15.221 1.00 0.00 ? ? ? ? ? 5 SER A C 3 ATOM 4640 O O . SER A 1 5 ? 11.368 12.422 -14.904 1.00 0.00 ? ? ? ? ? 5 SER A O 3 ATOM 4641 C CB . SER A 1 5 ? 11.699 14.558 -17.377 1.00 0.00 ? ? ? ? ? 5 SER A CB 3 ATOM 4642 O OG . SER A 1 5 ? 11.566 15.871 -17.915 1.00 0.00 ? ? ? ? ? 5 SER A OG 3 ATOM 4643 H H . SER A 1 5 ? 13.571 13.419 -15.676 1.00 0.00 ? ? ? ? ? 5 SER A H 3 ATOM 4644 H HA . SER A 1 5 ? 11.610 15.569 -15.478 1.00 0.00 ? ? ? ? ? 5 SER A HA 3 ATOM 4645 H HB2 . SER A 1 5 ? 12.567 14.071 -17.821 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 3 ATOM 4646 H HB3 . SER A 1 5 ? 10.826 13.964 -17.650 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 3 ATOM 4647 H HG . SER A 1 5 ? 11.168 16.482 -17.230 1.00 0.00 ? ? ? ? ? 5 SER A HG 3 ATOM 4648 N N . SER A 1 6 ? 9.672 13.910 -15.055 1.00 0.00 ? ? ? ? ? 6 SER A N 3 ATOM 4649 C CA . SER A 1 6 ? 8.689 13.018 -14.465 1.00 0.00 ? ? ? ? ? 6 SER A CA 3 ATOM 4650 C C . SER A 1 6 ? 7.346 13.170 -15.182 1.00 0.00 ? ? ? ? ? 6 SER A C 3 ATOM 4651 O O . SER A 1 6 ? 6.898 14.287 -15.438 1.00 0.00 ? ? ? ? ? 6 SER A O 3 ATOM 4652 C CB . SER A 1 6 ? 8.525 13.292 -12.968 1.00 0.00 ? ? ? ? ? 6 SER A CB 3 ATOM 4653 O OG . SER A 1 6 ? 8.441 12.087 -12.211 1.00 0.00 ? ? ? ? ? 6 SER A OG 3 ATOM 4654 H H . SER A 1 6 ? 9.323 14.810 -15.316 1.00 0.00 ? ? ? ? ? 6 SER A H 3 ATOM 4655 H HA . SER A 1 6 ? 9.088 12.014 -14.608 1.00 0.00 ? ? ? ? ? 6 SER A HA 3 ATOM 4656 H HB2 . SER A 1 6 ? 9.368 13.884 -12.614 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 3 ATOM 4657 H HB3 . SER A 1 6 ? 7.626 13.886 -12.805 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 3 ATOM 4658 H HG . SER A 1 6 ? 8.018 11.366 -12.761 1.00 0.00 ? ? ? ? ? 6 SER A HG 3 ATOM 4659 N N . GLY A 1 7 ? 6.742 12.031 -15.488 1.00 0.00 ? ? ? ? ? 7 GLY A N 3 ATOM 4660 C CA . GLY A 1 7 ? 5.460 12.024 -16.171 1.00 0.00 ? ? ? ? ? 7 GLY A CA 3 ATOM 4661 C C . GLY A 1 7 ? 4.344 11.551 -15.237 1.00 0.00 ? ? ? ? ? 7 GLY A C 3 ATOM 4662 O O . GLY A 1 7 ? 4.203 12.058 -14.126 1.00 0.00 ? ? ? ? ? 7 GLY A O 3 ATOM 4663 H H . GLY A 1 7 ? 7.113 11.127 -15.276 1.00 0.00 ? ? ? ? ? 7 GLY A H 3 ATOM 4664 H HA2 . GLY A 1 7 ? 5.233 13.026 -16.536 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 3 ATOM 4665 H HA3 . GLY A 1 7 ? 5.512 11.371 -17.042 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 3 ATOM 4666 N N . LYS A 1 8 ? 3.579 10.584 -15.723 1.00 0.00 ? ? ? ? ? 8 LYS A N 3 ATOM 4667 C CA . LYS A 1 8 ? 2.480 10.037 -14.947 1.00 0.00 ? ? ? ? ? 8 LYS A CA 3 ATOM 4668 C C . LYS A 1 8 ? 1.914 8.811 -15.666 1.00 0.00 ? ? ? ? ? 8 LYS A C 3 ATOM 4669 O O . LYS A 1 8 ? 2.033 8.692 -16.884 1.00 0.00 ? ? ? ? ? 8 LYS A O 3 ATOM 4670 C CB . LYS A 1 8 ? 1.437 11.118 -14.659 1.00 0.00 ? ? ? ? ? 8 LYS A CB 3 ATOM 4671 C CG . LYS A 1 8 ? 1.130 11.200 -13.162 1.00 0.00 ? ? ? ? ? 8 LYS A CG 3 ATOM 4672 C CD . LYS A 1 8 ? -0.305 11.674 -12.922 1.00 0.00 ? ? ? ? ? 8 LYS A CD 3 ATOM 4673 C CE . LYS A 1 8 ? -0.323 13.072 -12.300 1.00 0.00 ? ? ? ? ? 8 LYS A CE 3 ATOM 4674 N NZ . LYS A 1 8 ? -0.126 14.105 -13.342 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 3 ATOM 4675 H H . LYS A 1 8 ? 3.701 10.177 -16.629 1.00 0.00 ? ? ? ? ? 8 LYS A H 3 ATOM 4676 H HA . LYS A 1 8 ? 2.886 9.717 -13.987 1.00 0.00 ? ? ? ? ? 8 LYS A HA 3 ATOM 4677 H HB2 . LYS A 1 8 ? 1.800 12.083 -15.013 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 3 ATOM 4678 H HB3 . LYS A 1 8 ? 0.522 10.901 -15.210 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 3 ATOM 4679 H HG2 . LYS A 1 8 ? 1.275 10.222 -12.704 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 3 ATOM 4680 H HG3 . LYS A 1 8 ? 1.829 11.884 -12.681 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 3 ATOM 4681 H HD2 . LYS A 1 8 ? -0.851 11.685 -13.865 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 3 ATOM 4682 H HD3 . LYS A 1 8 ? -0.818 10.973 -12.264 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 3 ATOM 4683 H HE2 . LYS A 1 8 ? -1.272 13.238 -11.791 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 3 ATOM 4684 H HE3 . LYS A 1 8 ? 0.461 13.152 -11.547 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 3 ATOM 4685 H HZ1 . LYS A 1 8 ? 0.134 13.666 -14.202 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 3 ATOM 4686 H HZ2 . LYS A 1 8 ? -0.976 14.614 -13.472 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 3 ATOM 4687 H HZ3 . LYS A 1 8 ? 0.599 14.733 -13.056 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 3 ATOM 4688 N N . LYS A 1 9 ? 1.310 7.931 -14.881 1.00 0.00 ? ? ? ? ? 9 LYS A N 3 ATOM 4689 C CA . LYS A 1 9 ? 0.725 6.718 -15.428 1.00 0.00 ? ? ? ? ? 9 LYS A CA 3 ATOM 4690 C C . LYS A 1 9 ? -0.591 6.422 -14.706 1.00 0.00 ? ? ? ? ? 9 LYS A C 3 ATOM 4691 O O . LYS A 1 9 ? -0.805 6.879 -13.584 1.00 0.00 ? ? ? ? ? 9 LYS A O 3 ATOM 4692 C CB . LYS A 1 9 ? 1.730 5.566 -15.372 1.00 0.00 ? ? ? ? ? 9 LYS A CB 3 ATOM 4693 C CG . LYS A 1 9 ? 1.871 5.030 -13.946 1.00 0.00 ? ? ? ? ? 9 LYS A CG 3 ATOM 4694 C CD . LYS A 1 9 ? 3.339 4.780 -13.597 1.00 0.00 ? ? ? ? ? 9 LYS A CD 3 ATOM 4695 C CE . LYS A 1 9 ? 3.801 5.709 -12.472 1.00 0.00 ? ? ? ? ? 9 LYS A CE 3 ATOM 4696 N NZ . LYS A 1 9 ? 4.010 4.945 -11.222 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 3 ATOM 4697 H H . LYS A 1 9 ? 1.218 8.035 -13.891 1.00 0.00 ? ? ? ? ? 9 LYS A H 3 ATOM 4698 H HA . LYS A 1 9 ? 0.508 6.906 -16.479 1.00 0.00 ? ? ? ? ? 9 LYS A HA 3 ATOM 4699 H HB2 . LYS A 1 9 ? 1.407 4.764 -16.036 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 3 ATOM 4700 H HB3 . LYS A 1 9 ? 2.700 5.907 -15.734 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 3 ATOM 4701 H HG2 . LYS A 1 9 ? 1.442 5.743 -13.242 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 3 ATOM 4702 H HG3 . LYS A 1 9 ? 1.306 4.103 -13.844 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 3 ATOM 4703 H HD2 . LYS A 1 9 ? 3.473 3.741 -13.294 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 3 ATOM 4704 H HD3 . LYS A 1 9 ? 3.958 4.936 -14.480 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 3 ATOM 4705 H HE2 . LYS A 1 9 ? 4.728 6.205 -12.761 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 3 ATOM 4706 H HE3 . LYS A 1 9 ? 3.058 6.489 -12.309 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 3 ATOM 4707 H HZ1 . LYS A 1 9 ? 3.166 4.948 -10.685 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 3 ATOM 4708 H HZ2 . LYS A 1 9 ? 4.260 4.002 -11.445 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 3 ATOM 4709 H HZ3 . LYS A 1 9 ? 4.744 5.368 -10.691 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 3 ATOM 4710 N N . PRO A 1 10 ? -1.462 5.638 -15.397 1.00 0.00 ? ? ? ? ? 10 PRO A N 3 ATOM 4711 C CA . PRO A 1 10 ? -2.751 5.275 -14.834 1.00 0.00 ? ? ? ? ? 10 PRO A CA 3 ATOM 4712 C C . PRO A 1 10 ? -2.595 4.207 -13.750 1.00 0.00 ? ? ? ? ? 10 PRO A C 3 ATOM 4713 O O . PRO A 1 10 ? -1.479 3.798 -13.432 1.00 0.00 ? ? ? ? ? 10 PRO A O 3 ATOM 4714 C CB . PRO A 1 10 ? -3.579 4.804 -16.018 1.00 0.00 ? ? ? ? ? 10 PRO A CB 3 ATOM 4715 C CG . PRO A 1 10 ? -2.583 4.480 -17.120 1.00 0.00 ? ? ? ? ? 10 PRO A CG 3 ATOM 4716 C CD . PRO A 1 10 ? -1.243 5.078 -16.727 1.00 0.00 ? ? ? ? ? 10 PRO A CD 3 ATOM 4717 H HA . PRO A 1 10 ? -3.167 6.064 -14.382 1.00 0.00 ? ? ? ? ? 10 PRO A HA 3 ATOM 4718 H HB2 . PRO A 1 10 ? -4.171 3.926 -15.756 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 3 ATOM 4719 H HB3 . PRO A 1 10 ? -4.279 5.576 -16.338 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 3 ATOM 4720 H HG2 . PRO A 1 10 ? -2.497 3.401 -17.251 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 3 ATOM 4721 H HG3 . PRO A 1 10 ? -2.921 4.890 -18.072 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 3 ATOM 4722 H HD2 . PRO A 1 10 ? -0.459 4.320 -16.714 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 3 ATOM 4723 H HD3 . PRO A 1 10 ? -0.930 5.847 -17.434 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 3 ATOM 4724 N N . LEU A 1 11 ? -3.730 3.784 -13.212 1.00 0.00 ? ? ? ? ? 11 LEU A N 3 ATOM 4725 C CA . LEU A 1 11 ? -3.734 2.771 -12.171 1.00 0.00 ? ? ? ? ? 11 LEU A CA 3 ATOM 4726 C C . LEU A 1 11 ? -2.760 1.653 -12.550 1.00 0.00 ? ? ? ? ? 11 LEU A C 3 ATOM 4727 O O . LEU A 1 11 ? -2.818 1.125 -13.660 1.00 0.00 ? ? ? ? ? 11 LEU A O 3 ATOM 4728 C CB . LEU A 1 11 ? -5.158 2.282 -11.904 1.00 0.00 ? ? ? ? ? 11 LEU A CB 3 ATOM 4729 C CG . LEU A 1 11 ? -5.916 3.001 -10.786 1.00 0.00 ? ? ? ? ? 11 LEU A CG 3 ATOM 4730 C CD1 . LEU A 1 11 ? -5.265 2.740 -9.426 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 3 ATOM 4731 C CD2 . LEU A 1 11 ? -6.042 4.497 -11.084 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 3 ATOM 4732 H H . LEU A 1 11 ? -4.634 4.122 -13.477 1.00 0.00 ? ? ? ? ? 11 LEU A H 3 ATOM 4733 H HA . LEU A 1 11 ? -3.378 3.243 -11.255 1.00 0.00 ? ? ? ? ? 11 LEU A HA 3 ATOM 4734 H HB2 . LEU A 1 11 ? -5.733 2.378 -12.825 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 3 ATOM 4735 H HB3 . LEU A 1 11 ? -5.117 1.220 -11.663 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 3 ATOM 4736 H HG . LEU A 1 11 ? -6.927 2.596 -10.742 1.00 0.00 ? ? ? ? ? 11 LEU A HG 3 ATOM 4737 H HD11 . LEU A 1 11 ? -6.039 2.539 -8.686 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 3 ATOM 4738 H HD12 . LEU A 1 11 ? -4.601 1.880 -9.501 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 3 ATOM 4739 H HD13 . LEU A 1 11 ? -4.692 3.617 -9.124 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 3 ATOM 4740 H HD21 . LEU A 1 11 ? -6.492 4.635 -12.067 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 3 ATOM 4741 H HD22 . LEU A 1 11 ? -6.671 4.966 -10.327 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 3 ATOM 4742 H HD23 . LEU A 1 11 ? -5.053 4.955 -11.069 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 3 ATOM 4743 N N . SER A 1 12 ? -1.890 1.325 -11.607 1.00 0.00 ? ? ? ? ? 12 SER A N 3 ATOM 4744 C CA . SER A 1 12 ? -0.905 0.279 -11.828 1.00 0.00 ? ? ? ? ? 12 SER A CA 3 ATOM 4745 C C . SER A 1 12 ? -0.475 -0.326 -10.491 1.00 0.00 ? ? ? ? ? 12 SER A C 3 ATOM 4746 O O . SER A 1 12 ? -0.543 0.335 -9.455 1.00 0.00 ? ? ? ? ? 12 SER A O 3 ATOM 4747 C CB . SER A 1 12 ? 0.312 0.819 -12.582 1.00 0.00 ? ? ? ? ? 12 SER A CB 3 ATOM 4748 O OG . SER A 1 12 ? 0.074 0.908 -13.985 1.00 0.00 ? ? ? ? ? 12 SER A OG 3 ATOM 4749 H H . SER A 1 12 ? -1.850 1.759 -10.707 1.00 0.00 ? ? ? ? ? 12 SER A H 3 ATOM 4750 H HA . SER A 1 12 ? -1.410 -0.467 -12.441 1.00 0.00 ? ? ? ? ? 12 SER A HA 3 ATOM 4751 H HB2 . SER A 1 12 ? 0.571 1.804 -12.195 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 3 ATOM 4752 H HB3 . SER A 1 12 ? 1.168 0.169 -12.400 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 3 ATOM 4753 H HG . SER A 1 12 ? 0.668 0.269 -14.474 1.00 0.00 ? ? ? ? ? 12 SER A HG 3 ATOM 4754 N N . VAL A 1 13 ? -0.042 -1.577 -10.555 1.00 0.00 ? ? ? ? ? 13 VAL A N 3 ATOM 4755 C CA . VAL A 1 13 ? 0.399 -2.278 -9.362 1.00 0.00 ? ? ? ? ? 13 VAL A CA 3 ATOM 4756 C C . VAL A 1 13 ? 1.816 -2.813 -9.584 1.00 0.00 ? ? ? ? ? 13 VAL A C 3 ATOM 4757 O O . VAL A 1 13 ? 2.155 -3.243 -10.685 1.00 0.00 ? ? ? ? ? 13 VAL A O 3 ATOM 4758 C CB . VAL A 1 13 ? -0.604 -3.376 -8.999 1.00 0.00 ? ? ? ? ? 13 VAL A CB 3 ATOM 4759 C CG1 . VAL A 1 13 ? -1.998 -3.043 -9.535 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 3 ATOM 4760 C CG2 . VAL A 1 13 ? -0.132 -4.739 -9.507 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 3 ATOM 4761 H H . VAL A 1 13 ? 0.010 -2.107 -11.401 1.00 0.00 ? ? ? ? ? 13 VAL A H 3 ATOM 4762 H HA . VAL A 1 13 ? 0.420 -1.557 -8.545 1.00 0.00 ? ? ? ? ? 13 VAL A HA 3 ATOM 4763 H HB . VAL A 1 13 ? -0.666 -3.426 -7.912 1.00 0.00 ? ? ? ? ? 13 VAL A HB 3 ATOM 4764 H HG11 . VAL A 1 13 ? -2.145 -1.963 -9.518 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 3 ATOM 4765 H HG12 . VAL A 1 13 ? -2.090 -3.406 -10.559 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 3 ATOM 4766 H HG13 . VAL A 1 13 ? -2.751 -3.522 -8.910 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 3 ATOM 4767 H HG21 . VAL A 1 13 ? 0.494 -5.212 -8.750 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 3 ATOM 4768 H HG22 . VAL A 1 13 ? -0.997 -5.371 -9.709 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 3 ATOM 4769 H HG23 . VAL A 1 13 ? 0.443 -4.607 -10.423 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 3 ATOM 4770 N N . PHE A 1 14 ? 2.604 -2.769 -8.520 1.00 0.00 ? ? ? ? ? 14 PHE A N 3 ATOM 4771 C CA . PHE A 1 14 ? 3.976 -3.243 -8.585 1.00 0.00 ? ? ? ? ? 14 PHE A CA 3 ATOM 4772 C C . PHE A 1 14 ? 4.025 -4.771 -8.642 1.00 0.00 ? ? ? ? ? 14 PHE A C 3 ATOM 4773 O O . PHE A 1 14 ? 3.971 -5.437 -7.610 1.00 0.00 ? ? ? ? ? 14 PHE A O 3 ATOM 4774 C CB . PHE A 1 14 ? 4.674 -2.770 -7.308 1.00 0.00 ? ? ? ? ? 14 PHE A CB 3 ATOM 4775 C CG . PHE A 1 14 ? 5.948 -3.547 -6.971 1.00 0.00 ? ? ? ? ? 14 PHE A CG 3 ATOM 4776 C CD1 . PHE A 1 14 ? 7.056 -3.405 -7.746 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 3 ATOM 4777 C CD2 . PHE A 1 14 ? 5.971 -4.380 -5.896 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 3 ATOM 4778 C CE1 . PHE A 1 14 ? 8.239 -4.126 -7.432 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 3 ATOM 4779 C CE2 . PHE A 1 14 ? 7.153 -5.102 -5.583 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 3 ATOM 4780 C CZ . PHE A 1 14 ? 8.262 -4.959 -6.358 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 3 ATOM 4781 H H . PHE A 1 14 ? 2.320 -2.418 -7.628 1.00 0.00 ? ? ? ? ? 14 PHE A H 3 ATOM 4782 H HA . PHE A 1 14 ? 4.417 -2.833 -9.493 1.00 0.00 ? ? ? ? ? 14 PHE A HA 3 ATOM 4783 H HB2 . PHE A 1 14 ? 4.922 -1.714 -7.412 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 3 ATOM 4784 H HB3 . PHE A 1 14 ? 3.978 -2.853 -6.474 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 3 ATOM 4785 H HD1 . PHE A 1 14 ? 7.037 -2.737 -8.607 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 3 ATOM 4786 H HD2 . PHE A 1 14 ? 5.083 -4.495 -5.276 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 3 ATOM 4787 H HE1 . PHE A 1 14 ? 9.127 -4.012 -8.053 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 3 ATOM 4788 H HE2 . PHE A 1 14 ? 7.172 -5.770 -4.722 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 3 ATOM 4789 H HZ . PHE A 1 14 ? 9.170 -5.513 -6.117 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 3 ATOM 4790 N N . LYS A 1 15 ? 4.127 -5.283 -9.860 1.00 0.00 ? ? ? ? ? 15 LYS A N 3 ATOM 4791 C CA . LYS A 1 15 ? 4.185 -6.720 -10.066 1.00 0.00 ? ? ? ? ? 15 LYS A CA 3 ATOM 4792 C C . LYS A 1 15 ? 5.363 -7.297 -9.280 1.00 0.00 ? ? ? ? ? 15 LYS A C 3 ATOM 4793 O O . LYS A 1 15 ? 6.490 -7.324 -9.773 1.00 0.00 ? ? ? ? ? 15 LYS A O 3 ATOM 4794 C CB . LYS A 1 15 ? 4.224 -7.046 -11.560 1.00 0.00 ? ? ? ? ? 15 LYS A CB 3 ATOM 4795 C CG . LYS A 1 15 ? 2.835 -7.430 -12.075 1.00 0.00 ? ? ? ? ? 15 LYS A CG 3 ATOM 4796 C CD . LYS A 1 15 ? 1.916 -6.207 -12.135 1.00 0.00 ? ? ? ? ? 15 LYS A CD 3 ATOM 4797 C CE . LYS A 1 15 ? 0.460 -6.603 -11.885 1.00 0.00 ? ? ? ? ? 15 LYS A CE 3 ATOM 4798 N NZ . LYS A 1 15 ? 0.083 -7.755 -12.733 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 3 ATOM 4799 H H . LYS A 1 15 ? 4.171 -4.734 -10.695 1.00 0.00 ? ? ? ? ? 15 LYS A H 3 ATOM 4800 H HA . LYS A 1 15 ? 3.263 -7.144 -9.668 1.00 0.00 ? ? ? ? ? 15 LYS A HA 3 ATOM 4801 H HB2 . LYS A 1 15 ? 4.596 -6.185 -12.115 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 3 ATOM 4802 H HB3 . LYS A 1 15 ? 4.921 -7.865 -11.739 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 3 ATOM 4803 H HG2 . LYS A 1 15 ? 2.920 -7.874 -13.066 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 3 ATOM 4804 H HG3 . LYS A 1 15 ? 2.398 -8.186 -11.423 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 3 ATOM 4805 H HD2 . LYS A 1 15 ? 2.231 -5.474 -11.392 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 3 ATOM 4806 H HD3 . LYS A 1 15 ? 2.004 -5.730 -13.111 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 3 ATOM 4807 H HE2 . LYS A 1 15 ? 0.322 -6.857 -10.834 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 3 ATOM 4808 H HE3 . LYS A 1 15 ? -0.195 -5.758 -12.097 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 3 ATOM 4809 H HZ1 . LYS A 1 15 ? -0.368 -8.450 -12.172 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 3 ATOM 4810 H HZ2 . LYS A 1 15 ? -0.543 -7.450 -13.451 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 3 ATOM 4811 H HZ3 . LYS A 1 15 ? 0.904 -8.145 -13.151 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 3 ATOM 4812 N N . GLY A 1 16 ? 5.064 -7.744 -8.069 1.00 0.00 ? ? ? ? ? 16 GLY A N 3 ATOM 4813 C CA . GLY A 1 16 ? 6.084 -8.319 -7.209 1.00 0.00 ? ? ? ? ? 16 GLY A CA 3 ATOM 4814 C C . GLY A 1 16 ? 6.290 -9.803 -7.519 1.00 0.00 ? ? ? ? ? 16 GLY A C 3 ATOM 4815 O O . GLY A 1 16 ? 5.390 -10.464 -8.035 1.00 0.00 ? ? ? ? ? 16 GLY A O 3 ATOM 4816 H H . GLY A 1 16 ? 4.145 -7.719 -7.675 1.00 0.00 ? ? ? ? ? 16 GLY A H 3 ATOM 4817 H HA2 . GLY A 1 16 ? 7.023 -7.782 -7.345 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 3 ATOM 4818 H HA3 . GLY A 1 16 ? 5.796 -8.198 -6.165 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 3 ATOM 4819 N N . PRO A 1 17 ? 7.511 -10.297 -7.181 1.00 0.00 ? ? ? ? ? 17 PRO A N 3 ATOM 4820 C CA . PRO A 1 17 ? 7.846 -11.691 -7.417 1.00 0.00 ? ? ? ? ? 17 PRO A CA 3 ATOM 4821 C C . PRO A 1 17 ? 7.158 -12.601 -6.398 1.00 0.00 ? ? ? ? ? 17 PRO A C 3 ATOM 4822 O O . PRO A 1 17 ? 7.027 -13.803 -6.622 1.00 0.00 ? ? ? ? ? 17 PRO A O 3 ATOM 4823 C CB . PRO A 1 17 ? 9.363 -11.750 -7.337 1.00 0.00 ? ? ? ? ? 17 PRO A CB 3 ATOM 4824 C CG . PRO A 1 17 ? 9.791 -10.489 -6.604 1.00 0.00 ? ? ? ? ? 17 PRO A CG 3 ATOM 4825 C CD . PRO A 1 17 ? 8.601 -9.544 -6.568 1.00 0.00 ? ? ? ? ? 17 PRO A CD 3 ATOM 4826 H HA . PRO A 1 17 ? 7.510 -11.982 -8.313 1.00 0.00 ? ? ? ? ? 17 PRO A HA 3 ATOM 4827 H HB2 . PRO A 1 17 ? 9.692 -12.643 -6.805 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 3 ATOM 4828 H HB3 . PRO A 1 17 ? 9.805 -11.792 -8.333 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 3 ATOM 4829 H HG2 . PRO A 1 17 ? 10.119 -10.729 -5.592 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 3 ATOM 4830 H HG3 . PRO A 1 17 ? 10.636 -10.021 -7.110 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 3 ATOM 4831 H HD2 . PRO A 1 17 ? 8.357 -9.254 -5.546 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 3 ATOM 4832 H HD3 . PRO A 1 17 ? 8.808 -8.627 -7.118 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 3 ATOM 4833 N N . LEU A 1 18 ? 6.737 -11.992 -5.299 1.00 0.00 ? ? ? ? ? 18 LEU A N 3 ATOM 4834 C CA . LEU A 1 18 ? 6.066 -12.732 -4.244 1.00 0.00 ? ? ? ? ? 18 LEU A CA 3 ATOM 4835 C C . LEU A 1 18 ? 4.668 -12.149 -4.027 1.00 0.00 ? ? ? ? ? 18 LEU A C 3 ATOM 4836 O O . LEU A 1 18 ? 3.675 -12.730 -4.461 1.00 0.00 ? ? ? ? ? 18 LEU A O 3 ATOM 4837 C CB . LEU A 1 18 ? 6.924 -12.758 -2.978 1.00 0.00 ? ? ? ? ? 18 LEU A CB 3 ATOM 4838 C CG . LEU A 1 18 ? 8.439 -12.727 -3.193 1.00 0.00 ? ? ? ? ? 18 LEU A CG 3 ATOM 4839 C CD1 . LEU A 1 18 ? 9.175 -12.470 -1.877 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 3 ATOM 4840 C CD2 . LEU A 1 18 ? 8.921 -14.006 -3.880 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 3 ATOM 4841 H H . LEU A 1 18 ? 6.848 -11.014 -5.124 1.00 0.00 ? ? ? ? ? 18 LEU A H 3 ATOM 4842 H HA . LEU A 1 18 ? 5.961 -13.762 -4.583 1.00 0.00 ? ? ? ? ? 18 LEU A HA 3 ATOM 4843 H HB2 . LEU A 1 18 ? 6.648 -11.905 -2.357 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 3 ATOM 4844 H HB3 . LEU A 1 18 ? 6.676 -13.656 -2.413 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 3 ATOM 4845 H HG . LEU A 1 18 ? 8.672 -11.896 -3.859 1.00 0.00 ? ? ? ? ? 18 LEU A HG 3 ATOM 4846 H HD11 . LEU A 1 18 ? 8.993 -13.299 -1.192 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 3 ATOM 4847 H HD12 . LEU A 1 18 ? 10.244 -12.385 -2.069 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 3 ATOM 4848 H HD13 . LEU A 1 18 ? 8.811 -11.544 -1.431 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 3 ATOM 4849 H HD21 . LEU A 1 18 ? 9.825 -13.793 -4.452 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 3 ATOM 4850 H HD22 . LEU A 1 18 ? 9.138 -14.763 -3.127 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 3 ATOM 4851 H HD23 . LEU A 1 18 ? 8.145 -14.373 -4.552 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 3 ATOM 4852 N N . LEU A 1 19 ? 4.636 -11.006 -3.357 1.00 0.00 ? ? ? ? ? 19 LEU A N 3 ATOM 4853 C CA . LEU A 1 19 ? 3.376 -10.337 -3.077 1.00 0.00 ? ? ? ? ? 19 LEU A CA 3 ATOM 4854 C C . LEU A 1 19 ? 3.293 -9.051 -3.902 1.00 0.00 ? ? ? ? ? 19 LEU A C 3 ATOM 4855 O O . LEU A 1 19 ? 4.246 -8.274 -3.943 1.00 0.00 ? ? ? ? ? 19 LEU A O 3 ATOM 4856 C CB . LEU A 1 19 ? 3.210 -10.116 -1.573 1.00 0.00 ? ? ? ? ? 19 LEU A CB 3 ATOM 4857 C CG . LEU A 1 19 ? 1.774 -10.154 -1.044 1.00 0.00 ? ? ? ? ? 19 LEU A CG 3 ATOM 4858 C CD1 . LEU A 1 19 ? 0.781 -9.716 -2.122 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 3 ATOM 4859 C CD2 . LEU A 1 19 ? 1.435 -11.535 -0.479 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 3 ATOM 4860 H H . LEU A 1 19 ? 5.449 -10.540 -3.008 1.00 0.00 ? ? ? ? ? 19 LEU A H 3 ATOM 4861 H HA . LEU A 1 19 ? 2.575 -11.004 -3.396 1.00 0.00 ? ? ? ? ? 19 LEU A HA 3 ATOM 4862 H HB2 . LEU A 1 19 ? 3.790 -10.874 -1.047 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 3 ATOM 4863 H HB3 . LEU A 1 19 ? 3.644 -9.149 -1.318 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 3 ATOM 4864 H HG . LEU A 1 19 ? 1.694 -9.442 -0.223 1.00 0.00 ? ? ? ? ? 19 LEU A HG 3 ATOM 4865 H HD11 . LEU A 1 19 ? 1.089 -8.753 -2.530 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 3 ATOM 4866 H HD12 . LEU A 1 19 ? 0.759 -10.459 -2.919 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 3 ATOM 4867 H HD13 . LEU A 1 19 ? -0.213 -9.623 -1.684 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 3 ATOM 4868 H HD21 . LEU A 1 19 ? 2.130 -12.272 -0.880 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 3 ATOM 4869 H HD22 . LEU A 1 19 ? 1.516 -11.513 0.608 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 3 ATOM 4870 H HD23 . LEU A 1 19 ? 0.417 -11.803 -0.762 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 3 ATOM 4871 N N . HIS A 1 20 ? 2.145 -8.866 -4.537 1.00 0.00 ? ? ? ? ? 20 HIS A N 3 ATOM 4872 C CA . HIS A 1 20 ? 1.925 -7.688 -5.358 1.00 0.00 ? ? ? ? ? 20 HIS A CA 3 ATOM 4873 C C . HIS A 1 20 ? 1.572 -6.498 -4.463 1.00 0.00 ? ? ? ? ? 20 HIS A C 3 ATOM 4874 O O . HIS A 1 20 ? 1.090 -6.679 -3.345 1.00 0.00 ? ? ? ? ? 20 HIS A O 3 ATOM 4875 C CB . HIS A 1 20 ? 0.866 -7.961 -6.427 1.00 0.00 ? ? ? ? ? 20 HIS A CB 3 ATOM 4876 C CG . HIS A 1 20 ? 1.397 -8.668 -7.651 1.00 0.00 ? ? ? ? ? 20 HIS A CG 3 ATOM 4877 N ND1 . HIS A 1 20 ? 0.712 -8.703 -8.853 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 3 ATOM 4878 C CD2 . HIS A 1 20 ? 2.553 -9.364 -7.847 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 3 ATOM 4879 C CE1 . HIS A 1 20 ? 1.432 -9.393 -9.725 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 3 ATOM 4880 N NE2 . HIS A 1 20 ? 2.573 -9.803 -9.099 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 3 ATOM 4881 H H . HIS A 1 20 ? 1.376 -9.504 -4.498 1.00 0.00 ? ? ? ? ? 20 HIS A H 3 ATOM 4882 H HA . HIS A 1 20 ? 2.867 -7.481 -5.867 1.00 0.00 ? ? ? ? ? 20 HIS A HA 3 ATOM 4883 H HB2 . HIS A 1 20 ? 0.069 -8.562 -5.990 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 3 ATOM 4884 H HB3 . HIS A 1 20 ? 0.420 -7.014 -6.732 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 3 ATOM 4885 H HD1 . HIS A 1 20 ? -0.176 -8.280 -9.033 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 3 ATOM 4886 H HD2 . HIS A 1 20 ? 3.330 -9.532 -7.100 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 3 ATOM 4887 H HE1 . HIS A 1 20 ? 1.161 -9.598 -10.761 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 3 ATOM 4888 N N . ILE A 1 21 ? 1.824 -5.308 -4.988 1.00 0.00 ? ? ? ? ? 21 ILE A N 3 ATOM 4889 C CA . ILE A 1 21 ? 1.539 -4.089 -4.250 1.00 0.00 ? ? ? ? ? 21 ILE A CA 3 ATOM 4890 C C . ILE A 1 21 ? 0.683 -3.163 -5.117 1.00 0.00 ? ? ? ? ? 21 ILE A C 3 ATOM 4891 O O . ILE A 1 21 ? 1.037 -2.872 -6.259 1.00 0.00 ? ? ? ? ? 21 ILE A O 3 ATOM 4892 C CB . ILE A 1 21 ? 2.836 -3.445 -3.757 1.00 0.00 ? ? ? ? ? 21 ILE A CB 3 ATOM 4893 C CG1 . ILE A 1 21 ? 3.800 -4.501 -3.212 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 3 ATOM 4894 C CG2 . ILE A 1 21 ? 2.547 -2.348 -2.730 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 3 ATOM 4895 C CD1 . ILE A 1 21 ? 3.458 -4.861 -1.765 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 3 ATOM 4896 H H . ILE A 1 21 ? 2.216 -5.170 -5.897 1.00 0.00 ? ? ? ? ? 21 ILE A H 3 ATOM 4897 H HA . ILE A 1 21 ? 0.962 -4.368 -3.369 1.00 0.00 ? ? ? ? ? 21 ILE A HA 3 ATOM 4898 H HB . ILE A 1 21 ? 3.326 -2.969 -4.606 1.00 0.00 ? ? ? ? ? 21 ILE A HB 3 ATOM 4899 H HG12 . ILE A 1 21 ? 3.754 -5.395 -3.834 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 3 ATOM 4900 H HG13 . ILE A 1 21 ? 4.822 -4.128 -3.266 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 3 ATOM 4901 H HG21 . ILE A 1 21 ? 2.307 -1.420 -3.247 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 3 ATOM 4902 H HG22 . ILE A 1 21 ? 1.703 -2.646 -2.108 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 3 ATOM 4903 H HG23 . ILE A 1 21 ? 3.426 -2.198 -2.102 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 3 ATOM 4904 H HD11 . ILE A 1 21 ? 4.253 -5.478 -1.347 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 3 ATOM 4905 H HD12 . ILE A 1 21 ? 3.359 -3.949 -1.177 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 3 ATOM 4906 H HD13 . ILE A 1 21 ? 2.518 -5.413 -1.740 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 3 ATOM 4907 N N . SER A 1 22 ? -0.427 -2.725 -4.541 1.00 0.00 ? ? ? ? ? 22 SER A N 3 ATOM 4908 C CA . SER A 1 22 ? -1.336 -1.837 -5.247 1.00 0.00 ? ? ? ? ? 22 SER A CA 3 ATOM 4909 C C . SER A 1 22 ? -1.837 -0.743 -4.302 1.00 0.00 ? ? ? ? ? 22 SER A C 3 ATOM 4910 O O . SER A 1 22 ? -2.320 -1.035 -3.209 1.00 0.00 ? ? ? ? ? 22 SER A O 3 ATOM 4911 C CB . SER A 1 22 ? -2.516 -2.612 -5.836 1.00 0.00 ? ? ? ? ? 22 SER A CB 3 ATOM 4912 O OG . SER A 1 22 ? -2.962 -2.051 -7.067 1.00 0.00 ? ? ? ? ? 22 SER A OG 3 ATOM 4913 H H . SER A 1 22 ? -0.708 -2.965 -3.612 1.00 0.00 ? ? ? ? ? 22 SER A H 3 ATOM 4914 H HA . SER A 1 22 ? -0.747 -1.404 -6.055 1.00 0.00 ? ? ? ? ? 22 SER A HA 3 ATOM 4915 H HB2 . SER A 1 22 ? -2.225 -3.651 -5.994 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 3 ATOM 4916 H HB3 . SER A 1 22 ? -3.339 -2.618 -5.121 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 3 ATOM 4917 H HG . SER A 1 22 ? -2.192 -1.637 -7.553 1.00 0.00 ? ? ? ? ? 22 SER A HG 3 ATOM 4918 N N . PRO A 1 23 ? -1.703 0.527 -4.770 1.00 0.00 ? ? ? ? ? 23 PRO A N 3 ATOM 4919 C CA . PRO A 1 23 ? -1.121 0.785 -6.077 1.00 0.00 ? ? ? ? ? 23 PRO A CA 3 ATOM 4920 C C . PRO A 1 23 ? 0.397 0.599 -6.047 1.00 0.00 ? ? ? ? ? 23 PRO A C 3 ATOM 4921 O O . PRO A 1 23 ? 0.969 0.295 -5.001 1.00 0.00 ? ? ? ? ? 23 PRO A O 3 ATOM 4922 C CB . PRO A 1 23 ? -1.539 2.206 -6.419 1.00 0.00 ? ? ? ? ? 23 PRO A CB 3 ATOM 4923 C CG . PRO A 1 23 ? -1.941 2.851 -5.103 1.00 0.00 ? ? ? ? ? 23 PRO A CG 3 ATOM 4924 C CD . PRO A 1 23 ? -2.100 1.745 -4.072 1.00 0.00 ? ? ? ? ? 23 PRO A CD 3 ATOM 4925 H HA . PRO A 1 23 ? -1.465 0.126 -6.746 1.00 0.00 ? ? ? ? ? 23 PRO A HA 3 ATOM 4926 H HB2 . PRO A 1 23 ? -0.719 2.752 -6.887 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 3 ATOM 4927 H HB3 . PRO A 1 23 ? -2.368 2.210 -7.126 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 3 ATOM 4928 H HG2 . PRO A 1 23 ? -1.185 3.567 -4.781 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 3 ATOM 4929 H HG3 . PRO A 1 23 ? -2.874 3.402 -5.218 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 3 ATOM 4930 H HD2 . PRO A 1 23 ? -1.472 1.924 -3.199 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 3 ATOM 4931 H HD3 . PRO A 1 23 ? -3.128 1.681 -3.716 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 3 ATOM 4932 N N . ALA A 1 24 ? 1.007 0.788 -7.208 1.00 0.00 ? ? ? ? ? 24 ALA A N 3 ATOM 4933 C CA . ALA A 1 24 ? 2.448 0.645 -7.328 1.00 0.00 ? ? ? ? ? 24 ALA A CA 3 ATOM 4934 C C . ALA A 1 24 ? 3.134 1.554 -6.307 1.00 0.00 ? ? ? ? ? 24 ALA A C 3 ATOM 4935 O O . ALA A 1 24 ? 3.475 1.115 -5.210 1.00 0.00 ? ? ? ? ? 24 ALA A O 3 ATOM 4936 C CB . ALA A 1 24 ? 2.874 0.956 -8.765 1.00 0.00 ? ? ? ? ? 24 ALA A CB 3 ATOM 4937 H H . ALA A 1 24 ? 0.535 1.035 -8.054 1.00 0.00 ? ? ? ? ? 24 ALA A H 3 ATOM 4938 H HA . ALA A 1 24 ? 2.698 -0.392 -7.105 1.00 0.00 ? ? ? ? ? 24 ALA A HA 3 ATOM 4939 H HB1 . ALA A 1 24 ? 3.257 0.050 -9.234 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 3 ATOM 4940 H HB2 . ALA A 1 24 ? 2.015 1.321 -9.327 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 3 ATOM 4941 H HB3 . ALA A 1 24 ? 3.653 1.718 -8.756 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 3 ATOM 4942 N N . GLU A 1 25 ? 3.316 2.805 -6.704 1.00 0.00 ? ? ? ? ? 25 GLU A N 3 ATOM 4943 C CA . GLU A 1 25 ? 3.955 3.780 -5.837 1.00 0.00 ? ? ? ? ? 25 GLU A CA 3 ATOM 4944 C C . GLU A 1 25 ? 3.281 5.146 -5.987 1.00 0.00 ? ? ? ? ? 25 GLU A C 3 ATOM 4945 O O . GLU A 1 25 ? 3.910 6.108 -6.425 1.00 0.00 ? ? ? ? ? 25 GLU A O 3 ATOM 4946 C CB . GLU A 1 25 ? 5.454 3.874 -6.128 1.00 0.00 ? ? ? ? ? 25 GLU A CB 3 ATOM 4947 C CG . GLU A 1 25 ? 6.237 2.849 -5.305 1.00 0.00 ? ? ? ? ? 25 GLU A CG 3 ATOM 4948 C CD . GLU A 1 25 ? 7.712 3.243 -5.198 1.00 0.00 ? ? ? ? ? 25 GLU A CD 3 ATOM 4949 O OE1 . GLU A 1 25 ? 8.556 2.356 -5.449 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 3 ATOM 4950 O OE2 . GLU A 1 25 ? 7.961 4.422 -4.868 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 3 ATOM 4951 H H . GLU A 1 25 ? 3.036 3.154 -7.598 1.00 0.00 ? ? ? ? ? 25 GLU A H 3 ATOM 4952 H HA . GLU A 1 25 ? 3.810 3.406 -4.824 1.00 0.00 ? ? ? ? ? 25 GLU A HA 3 ATOM 4953 H HB2 . GLU A 1 25 ? 5.633 3.706 -7.190 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 3 ATOM 4954 H HB3 . GLU A 1 25 ? 5.811 4.878 -5.899 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 3 ATOM 4955 H HG2 . GLU A 1 25 ? 5.805 2.772 -4.307 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 3 ATOM 4956 H HG3 . GLU A 1 25 ? 6.152 1.865 -5.766 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 3 ATOM 4957 N N . GLU A 1 26 ? 2.010 5.187 -5.614 1.00 0.00 ? ? ? ? ? 26 GLU A N 3 ATOM 4958 C CA . GLU A 1 26 ? 1.244 6.419 -5.701 1.00 0.00 ? ? ? ? ? 26 GLU A CA 3 ATOM 4959 C C . GLU A 1 26 ? -0.013 6.324 -4.835 1.00 0.00 ? ? ? ? ? 26 GLU A C 3 ATOM 4960 O O . GLU A 1 26 ? -0.986 5.676 -5.216 1.00 0.00 ? ? ? ? ? 26 GLU A O 3 ATOM 4961 C CB . GLU A 1 26 ? 0.887 6.741 -7.153 1.00 0.00 ? ? ? ? ? 26 GLU A CB 3 ATOM 4962 C CG . GLU A 1 26 ? 0.185 5.557 -7.821 1.00 0.00 ? ? ? ? ? 26 GLU A CG 3 ATOM 4963 C CD . GLU A 1 26 ? 0.794 5.259 -9.192 1.00 0.00 ? ? ? ? ? 26 GLU A CD 3 ATOM 4964 O OE1 . GLU A 1 26 ? 1.228 6.234 -9.844 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 3 ATOM 4965 O OE2 . GLU A 1 26 ? 0.812 4.064 -9.558 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 3 ATOM 4966 H H . GLU A 1 26 ? 1.506 4.400 -5.258 1.00 0.00 ? ? ? ? ? 26 GLU A H 3 ATOM 4967 H HA . GLU A 1 26 ? 1.902 7.197 -5.314 1.00 0.00 ? ? ? ? ? 26 GLU A HA 3 ATOM 4968 H HB2 . GLU A 1 26 ? 0.241 7.618 -7.187 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 3 ATOM 4969 H HB3 . GLU A 1 26 ? 1.792 6.991 -7.707 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 3 ATOM 4970 H HG2 . GLU A 1 26 ? 0.265 4.676 -7.184 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 3 ATOM 4971 H HG3 . GLU A 1 26 ? -0.878 5.775 -7.930 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 3 ATOM 4972 N N . LEU A 1 27 ? 0.047 6.981 -3.686 1.00 0.00 ? ? ? ? ? 27 LEU A N 3 ATOM 4973 C CA . LEU A 1 27 ? -1.075 6.979 -2.763 1.00 0.00 ? ? ? ? ? 27 LEU A CA 3 ATOM 4974 C C . LEU A 1 27 ? -1.839 8.298 -2.893 1.00 0.00 ? ? ? ? ? 27 LEU A C 3 ATOM 4975 O O . LEU A 1 27 ? -1.249 9.374 -2.800 1.00 0.00 ? ? ? ? ? 27 LEU A O 3 ATOM 4976 C CB . LEU A 1 27 ? -0.598 6.683 -1.340 1.00 0.00 ? ? ? ? ? 27 LEU A CB 3 ATOM 4977 C CG . LEU A 1 27 ? -0.492 5.204 -0.962 1.00 0.00 ? ? ? ? ? 27 LEU A CG 3 ATOM 4978 C CD1 . LEU A 1 27 ? -0.024 5.040 0.486 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 3 ATOM 4979 C CD2 . LEU A 1 27 ? -1.812 4.476 -1.224 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 3 ATOM 4980 H H . LEU A 1 27 ? 0.842 7.506 -3.383 1.00 0.00 ? ? ? ? ? 27 LEU A H 3 ATOM 4981 H HA . LEU A 1 27 ? -1.738 6.165 -3.056 1.00 0.00 ? ? ? ? ? 27 LEU A HA 3 ATOM 4982 H HB2 . LEU A 1 27 ? 0.381 7.144 -1.203 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 3 ATOM 4983 H HB3 . LEU A 1 27 ? -1.279 7.168 -0.641 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 3 ATOM 4984 H HG . LEU A 1 27 ? 0.263 4.742 -1.598 1.00 0.00 ? ? ? ? ? 27 LEU A HG 3 ATOM 4985 H HD11 . LEU A 1 27 ? -0.714 5.559 1.151 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 3 ATOM 4986 H HD12 . LEU A 1 27 ? 0.000 3.981 0.742 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 3 ATOM 4987 H HD13 . LEU A 1 27 ? 0.974 5.464 0.595 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 3 ATOM 4988 H HD21 . LEU A 1 27 ? -1.687 3.787 -2.060 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 3 ATOM 4989 H HD22 . LEU A 1 27 ? -2.101 3.917 -0.334 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 3 ATOM 4990 H HD23 . LEU A 1 27 ? -2.587 5.203 -1.465 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 3 ATOM 4991 N N . TYR A 1 28 ? -3.141 8.173 -3.108 1.00 0.00 ? ? ? ? ? 28 TYR A N 3 ATOM 4992 C CA . TYR A 1 28 ? -3.992 9.341 -3.252 1.00 0.00 ? ? ? ? ? 28 TYR A CA 3 ATOM 4993 C C . TYR A 1 28 ? -4.845 9.556 -2.000 1.00 0.00 ? ? ? ? ? 28 TYR A C 3 ATOM 4994 O O . TYR A 1 28 ? -5.929 8.986 -1.878 1.00 0.00 ? ? ? ? ? 28 TYR A O 3 ATOM 4995 C CB . TYR A 1 28 ? -4.912 9.049 -4.438 1.00 0.00 ? ? ? ? ? 28 TYR A CB 3 ATOM 4996 C CG . TYR A 1 28 ? -4.178 8.567 -5.691 1.00 0.00 ? ? ? ? ? 28 TYR A CG 3 ATOM 4997 C CD1 . TYR A 1 28 ? -3.979 9.431 -6.750 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 3 ATOM 4998 C CD2 . TYR A 1 28 ? -3.715 7.269 -5.763 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 3 ATOM 4999 C CE1 . TYR A 1 28 ? -3.288 8.977 -7.929 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 3 ATOM 5000 C CE2 . TYR A 1 28 ? -3.024 6.816 -6.942 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 3 ATOM 5001 C CZ . TYR A 1 28 ? -2.845 7.692 -7.967 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 3 ATOM 5002 O OH . TYR A 1 28 ? -2.192 7.264 -9.081 1.00 0.00 ? ? ? ? ? 28 TYR A OH 3 ATOM 5003 H H . TYR A 1 28 ? -3.613 7.294 -3.183 1.00 0.00 ? ? ? ? ? 28 TYR A H 3 ATOM 5004 H HA . TYR A 1 28 ? -3.349 10.210 -3.397 1.00 0.00 ? ? ? ? ? 28 TYR A HA 3 ATOM 5005 H HB2 . TYR A 1 28 ? -5.640 8.294 -4.143 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 3 ATOM 5006 H HB3 . TYR A 1 28 ? -5.471 9.952 -4.682 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 3 ATOM 5007 H HD1 . TYR A 1 28 ? -4.345 10.456 -6.693 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 3 ATOM 5008 H HD2 . TYR A 1 28 ? -3.872 6.588 -4.927 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 3 ATOM 5009 H HE1 . TYR A 1 28 ? -3.125 9.648 -8.772 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 3 ATOM 5010 H HE2 . TYR A 1 28 ? -2.652 5.793 -7.012 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 3 ATOM 5011 H HH . TYR A 1 28 ? -2.415 7.854 -9.856 1.00 0.00 ? ? ? ? ? 28 TYR A HH 3 ATOM 5012 N N . PHE A 1 29 ? -4.325 10.379 -1.102 1.00 0.00 ? ? ? ? ? 29 PHE A N 3 ATOM 5013 C CA . PHE A 1 29 ? -5.026 10.675 0.136 1.00 0.00 ? ? ? ? ? 29 PHE A CA 3 ATOM 5014 C C . PHE A 1 29 ? -6.081 11.763 -0.078 1.00 0.00 ? ? ? ? ? 29 PHE A C 3 ATOM 5015 O O . PHE A 1 29 ? -5.766 12.952 -0.049 1.00 0.00 ? ? ? ? ? 29 PHE A O 3 ATOM 5016 C CB . PHE A 1 29 ? -3.981 11.184 1.131 1.00 0.00 ? ? ? ? ? 29 PHE A CB 3 ATOM 5017 C CG . PHE A 1 29 ? -3.091 10.085 1.715 1.00 0.00 ? ? ? ? ? 29 PHE A CG 3 ATOM 5018 C CD1 . PHE A 1 29 ? -1.804 9.956 1.294 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 3 ATOM 5019 C CD2 . PHE A 1 29 ? -3.587 9.237 2.656 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 3 ATOM 5020 C CE1 . PHE A 1 29 ? -0.979 8.936 1.836 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 3 ATOM 5021 C CE2 . PHE A 1 29 ? -2.761 8.217 3.198 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 3 ATOM 5022 C CZ . PHE A 1 29 ? -1.474 8.088 2.777 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 3 ATOM 5023 H H . PHE A 1 29 ? -3.443 10.838 -1.208 1.00 0.00 ? ? ? ? ? 29 PHE A H 3 ATOM 5024 H HA . PHE A 1 29 ? -5.515 9.756 0.459 1.00 0.00 ? ? ? ? ? 29 PHE A HA 3 ATOM 5025 H HB2 . PHE A 1 29 ? -3.351 11.922 0.635 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 3 ATOM 5026 H HB3 . PHE A 1 29 ? -4.490 11.697 1.947 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 3 ATOM 5027 H HD1 . PHE A 1 29 ? -1.407 10.635 0.540 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 3 ATOM 5028 H HD2 . PHE A 1 29 ? -4.618 9.341 2.994 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 3 ATOM 5029 H HE1 . PHE A 1 29 ? 0.052 8.832 1.498 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 3 ATOM 5030 H HE2 . PHE A 1 29 ? -3.158 7.538 3.953 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 3 ATOM 5031 H HZ . PHE A 1 29 ? -0.841 7.305 3.193 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 3 ATOM 5032 N N . GLY A 1 30 ? -7.310 11.316 -0.288 1.00 0.00 ? ? ? ? ? 30 GLY A N 3 ATOM 5033 C CA . GLY A 1 30 ? -8.413 12.237 -0.507 1.00 0.00 ? ? ? ? ? 30 GLY A CA 3 ATOM 5034 C C . GLY A 1 30 ? -9.459 11.626 -1.442 1.00 0.00 ? ? ? ? ? 30 GLY A C 3 ATOM 5035 O O . GLY A 1 30 ? -9.379 11.786 -2.659 1.00 0.00 ? ? ? ? ? 30 GLY A O 3 ATOM 5036 H H . GLY A 1 30 ? -7.557 10.348 -0.310 1.00 0.00 ? ? ? ? ? 30 GLY A H 3 ATOM 5037 H HA2 . GLY A 1 30 ? -8.876 12.489 0.447 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 3 ATOM 5038 H HA3 . GLY A 1 30 ? -8.037 13.166 -0.935 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 3 ATOM 5039 N N . SER A 1 31 ? -10.417 10.939 -0.837 1.00 0.00 ? ? ? ? ? 31 SER A N 3 ATOM 5040 C CA . SER A 1 31 ? -11.478 10.304 -1.600 1.00 0.00 ? ? ? ? ? 31 SER A CA 3 ATOM 5041 C C . SER A 1 31 ? -12.819 10.974 -1.291 1.00 0.00 ? ? ? ? ? 31 SER A C 3 ATOM 5042 O O . SER A 1 31 ? -12.953 11.666 -0.283 1.00 0.00 ? ? ? ? ? 31 SER A O 3 ATOM 5043 C CB . SER A 1 31 ? -11.552 8.806 -1.299 1.00 0.00 ? ? ? ? ? 31 SER A CB 3 ATOM 5044 O OG . SER A 1 31 ? -10.407 8.107 -1.780 1.00 0.00 ? ? ? ? ? 31 SER A OG 3 ATOM 5045 H H . SER A 1 31 ? -10.476 10.814 0.153 1.00 0.00 ? ? ? ? ? 31 SER A H 3 ATOM 5046 H HA . SER A 1 31 ? -11.209 10.451 -2.646 1.00 0.00 ? ? ? ? ? 31 SER A HA 3 ATOM 5047 H HB2 . SER A 1 31 ? -11.643 8.656 -0.223 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 3 ATOM 5048 H HB3 . SER A 1 31 ? -12.450 8.388 -1.755 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 3 ATOM 5049 H HG . SER A 1 31 ? -10.470 7.988 -2.771 1.00 0.00 ? ? ? ? ? 31 SER A HG 3 ATOM 5050 N N . ILE A 1 32 ? -13.777 10.745 -2.177 1.00 0.00 ? ? ? ? ? 32 ILE A N 3 ATOM 5051 C CA . ILE A 1 32 ? -15.102 11.318 -2.012 1.00 0.00 ? ? ? ? ? 32 ILE A CA 3 ATOM 5052 C C . ILE A 1 32 ? -16.109 10.196 -1.750 1.00 0.00 ? ? ? ? ? 32 ILE A C 3 ATOM 5053 O O . ILE A 1 32 ? -16.782 10.189 -0.721 1.00 0.00 ? ? ? ? ? 32 ILE A O 3 ATOM 5054 C CB . ILE A 1 32 ? -15.459 12.198 -3.212 1.00 0.00 ? ? ? ? ? 32 ILE A CB 3 ATOM 5055 C CG1 . ILE A 1 32 ? -14.525 13.407 -3.303 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 3 ATOM 5056 C CG2 . ILE A 1 32 ? -16.931 12.612 -3.169 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 3 ATOM 5057 C CD1 . ILE A 1 32 ? -13.840 13.469 -4.669 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 3 ATOM 5058 H H . ILE A 1 32 ? -13.659 10.181 -2.995 1.00 0.00 ? ? ? ? ? 32 ILE A H 3 ATOM 5059 H HA . ILE A 1 32 ? -15.070 11.966 -1.136 1.00 0.00 ? ? ? ? ? 32 ILE A HA 3 ATOM 5060 H HB . ILE A 1 32 ? -15.316 11.611 -4.120 1.00 0.00 ? ? ? ? ? 32 ILE A HB 3 ATOM 5061 H HG12 . ILE A 1 32 ? -15.092 14.322 -3.134 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 3 ATOM 5062 H HG13 . ILE A 1 32 ? -13.772 13.349 -2.517 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 3 ATOM 5063 H HG21 . ILE A 1 32 ? -17.063 13.540 -3.726 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 3 ATOM 5064 H HG22 . ILE A 1 32 ? -17.542 11.829 -3.618 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 3 ATOM 5065 H HG23 . ILE A 1 32 ? -17.236 12.763 -2.134 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 3 ATOM 5066 H HD11 . ILE A 1 32 ? -13.102 14.271 -4.670 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 3 ATOM 5067 H HD12 . ILE A 1 32 ? -13.345 12.519 -4.871 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 3 ATOM 5068 H HD13 . ILE A 1 32 ? -14.586 13.661 -5.441 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 3 ATOM 5069 N N . GLU A 1 33 ? -16.180 9.276 -2.700 1.00 0.00 ? ? ? ? ? 33 GLU A N 3 ATOM 5070 C CA . GLU A 1 33 ? -17.094 8.151 -2.586 1.00 0.00 ? ? ? ? ? 33 GLU A CA 3 ATOM 5071 C C . GLU A 1 33 ? -16.940 7.480 -1.220 1.00 0.00 ? ? ? ? ? 33 GLU A C 3 ATOM 5072 O O . GLU A 1 33 ? -17.931 7.193 -0.550 1.00 0.00 ? ? ? ? ? 33 GLU A O 3 ATOM 5073 C CB . GLU A 1 33 ? -16.872 7.147 -3.718 1.00 0.00 ? ? ? ? ? 33 GLU A CB 3 ATOM 5074 C CG . GLU A 1 33 ? -17.477 7.656 -5.028 1.00 0.00 ? ? ? ? ? 33 GLU A CG 3 ATOM 5075 C CD . GLU A 1 33 ? -18.647 6.775 -5.471 1.00 0.00 ? ? ? ? ? 33 GLU A CD 3 ATOM 5076 O OE1 . GLU A 1 33 ? -19.797 7.178 -5.196 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 3 ATOM 5077 O OE2 . GLU A 1 33 ? -18.364 5.717 -6.075 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 3 ATOM 5078 H H . GLU A 1 33 ? -15.629 9.289 -3.535 1.00 0.00 ? ? ? ? ? 33 GLU A H 3 ATOM 5079 H HA . GLU A 1 33 ? -18.092 8.579 -2.678 1.00 0.00 ? ? ? ? ? 33 GLU A HA 3 ATOM 5080 H HB2 . GLU A 1 33 ? -15.805 6.972 -3.850 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 3 ATOM 5081 H HB3 . GLU A 1 33 ? -17.322 6.190 -3.454 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 3 ATOM 5082 H HG2 . GLU A 1 33 ? -17.819 8.683 -4.900 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 3 ATOM 5083 H HG3 . GLU A 1 33 ? -16.712 7.669 -5.805 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 3 ATOM 5084 N N . SER A 1 34 ? -15.690 7.249 -0.846 1.00 0.00 ? ? ? ? ? 34 SER A N 3 ATOM 5085 C CA . SER A 1 34 ? -15.394 6.617 0.428 1.00 0.00 ? ? ? ? ? 34 SER A CA 3 ATOM 5086 C C . SER A 1 34 ? -15.516 7.639 1.560 1.00 0.00 ? ? ? ? ? 34 SER A C 3 ATOM 5087 O O . SER A 1 34 ? -15.776 7.273 2.706 1.00 0.00 ? ? ? ? ? 34 SER A O 3 ATOM 5088 C CB . SER A 1 34 ? -13.996 5.995 0.423 1.00 0.00 ? ? ? ? ? 34 SER A CB 3 ATOM 5089 O OG . SER A 1 34 ? -12.979 6.967 0.650 1.00 0.00 ? ? ? ? ? 34 SER A OG 3 ATOM 5090 H H . SER A 1 34 ? -14.889 7.486 -1.397 1.00 0.00 ? ? ? ? ? 34 SER A H 3 ATOM 5091 H HA . SER A 1 34 ? -16.140 5.830 0.540 1.00 0.00 ? ? ? ? ? 34 SER A HA 3 ATOM 5092 H HB2 . SER A 1 34 ? -13.939 5.224 1.191 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 3 ATOM 5093 H HB3 . SER A 1 34 ? -13.821 5.505 -0.535 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 3 ATOM 5094 H HG . SER A 1 34 ? -12.404 6.687 1.419 1.00 0.00 ? ? ? ? ? 34 SER A HG 3 ATOM 5095 N N . GLY A 1 35 ? -15.324 8.899 1.200 1.00 0.00 ? ? ? ? ? 35 GLY A N 3 ATOM 5096 C CA . GLY A 1 35 ? -15.409 9.976 2.172 1.00 0.00 ? ? ? ? ? 35 GLY A CA 3 ATOM 5097 C C . GLY A 1 35 ? -14.036 10.282 2.773 1.00 0.00 ? ? ? ? ? 35 GLY A C 3 ATOM 5098 O O . GLY A 1 35 ? -13.276 11.076 2.221 1.00 0.00 ? ? ? ? ? 35 GLY A O 3 ATOM 5099 H H . GLY A 1 35 ? -15.113 9.188 0.266 1.00 0.00 ? ? ? ? ? 35 GLY A H 3 ATOM 5100 H HA2 . GLY A 1 35 ? -15.809 10.871 1.694 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 3 ATOM 5101 H HA3 . GLY A 1 35 ? -16.105 9.701 2.965 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 3 ATOM 5102 N N . GLU A 1 36 ? -13.761 9.637 3.897 1.00 0.00 ? ? ? ? ? 36 GLU A N 3 ATOM 5103 C CA . GLU A 1 36 ? -12.493 9.831 4.580 1.00 0.00 ? ? ? ? ? 36 GLU A CA 3 ATOM 5104 C C . GLU A 1 36 ? -11.340 9.807 3.574 1.00 0.00 ? ? ? ? ? 36 GLU A C 3 ATOM 5105 O O . GLU A 1 36 ? -11.391 9.080 2.583 1.00 0.00 ? ? ? ? ? 36 GLU A O 3 ATOM 5106 C CB . GLU A 1 36 ? -12.291 8.777 5.670 1.00 0.00 ? ? ? ? ? 36 GLU A CB 3 ATOM 5107 C CG . GLU A 1 36 ? -12.639 9.342 7.049 1.00 0.00 ? ? ? ? ? 36 GLU A CG 3 ATOM 5108 C CD . GLU A 1 36 ? -11.613 8.903 8.096 1.00 0.00 ? ? ? ? ? 36 GLU A CD 3 ATOM 5109 O OE1 . GLU A 1 36 ? -11.639 7.704 8.448 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 3 ATOM 5110 O OE2 . GLU A 1 36 ? -10.826 9.777 8.521 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 3 ATOM 5111 H H . GLU A 1 36 ? -14.385 8.994 4.340 1.00 0.00 ? ? ? ? ? 36 GLU A H 3 ATOM 5112 H HA . GLU A 1 36 ? -12.560 10.815 5.042 1.00 0.00 ? ? ? ? ? 36 GLU A HA 3 ATOM 5113 H HB2 . GLU A 1 36 ? -12.915 7.908 5.462 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 3 ATOM 5114 H HB3 . GLU A 1 36 ? -11.256 8.435 5.664 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 3 ATOM 5115 H HG2 . GLU A 1 36 ? -12.673 10.431 7.002 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 3 ATOM 5116 H HG3 . GLU A 1 36 ? -13.632 9.005 7.344 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 3 ATOM 5117 N N . LYS A 1 37 ? -10.327 10.610 3.864 1.00 0.00 ? ? ? ? ? 37 LYS A N 3 ATOM 5118 C CA . LYS A 1 37 ? -9.163 10.689 2.998 1.00 0.00 ? ? ? ? ? 37 LYS A CA 3 ATOM 5119 C C . LYS A 1 37 ? -8.183 9.573 3.363 1.00 0.00 ? ? ? ? ? 37 LYS A C 3 ATOM 5120 O O . LYS A 1 37 ? -7.035 9.840 3.715 1.00 0.00 ? ? ? ? ? 37 LYS A O 3 ATOM 5121 C CB . LYS A 1 37 ? -8.549 12.089 3.054 1.00 0.00 ? ? ? ? ? 37 LYS A CB 3 ATOM 5122 C CG . LYS A 1 37 ? -9.637 13.165 3.070 1.00 0.00 ? ? ? ? ? 37 LYS A CG 3 ATOM 5123 C CD . LYS A 1 37 ? -9.035 14.557 2.863 1.00 0.00 ? ? ? ? ? 37 LYS A CD 3 ATOM 5124 C CE . LYS A 1 37 ? -8.697 15.213 4.203 1.00 0.00 ? ? ? ? ? 37 LYS A CE 3 ATOM 5125 N NZ . LYS A 1 37 ? -9.531 16.416 4.417 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 3 ATOM 5126 H H . LYS A 1 37 ? -10.293 11.197 4.673 1.00 0.00 ? ? ? ? ? 37 LYS A H 3 ATOM 5127 H HA . LYS A 1 37 ? -9.505 10.528 1.976 1.00 0.00 ? ? ? ? ? 37 LYS A HA 3 ATOM 5128 H HB2 . LYS A 1 37 ? -7.926 12.183 3.944 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 3 ATOM 5129 H HB3 . LYS A 1 37 ? -7.897 12.239 2.193 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 3 ATOM 5130 H HG2 . LYS A 1 37 ? -10.367 12.961 2.286 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 3 ATOM 5131 H HG3 . LYS A 1 37 ? -10.171 13.134 4.019 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 3 ATOM 5132 H HD2 . LYS A 1 37 ? -8.134 14.481 2.254 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 3 ATOM 5133 H HD3 . LYS A 1 37 ? -9.738 15.183 2.315 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 3 ATOM 5134 H HE2 . LYS A 1 37 ? -8.859 14.502 5.014 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 3 ATOM 5135 H HE3 . LYS A 1 37 ? -7.642 15.486 4.226 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 3 ATOM 5136 H HZ1 . LYS A 1 37 ? -9.809 16.464 5.376 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 3 ATOM 5137 H HZ2 . LYS A 1 37 ? -9.005 17.233 4.180 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 3 ATOM 5138 H HZ3 . LYS A 1 37 ? -10.345 16.365 3.837 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 3 ATOM 5139 N N . LYS A 1 38 ? -8.672 8.345 3.268 1.00 0.00 ? ? ? ? ? 38 LYS A N 3 ATOM 5140 C CA . LYS A 1 38 ? -7.853 7.187 3.584 1.00 0.00 ? ? ? ? ? 38 LYS A CA 3 ATOM 5141 C C . LYS A 1 38 ? -7.652 6.349 2.320 1.00 0.00 ? ? ? ? ? 38 LYS A C 3 ATOM 5142 O O . LYS A 1 38 ? -8.547 6.262 1.480 1.00 0.00 ? ? ? ? ? 38 LYS A O 3 ATOM 5143 C CB . LYS A 1 38 ? -8.460 6.404 4.750 1.00 0.00 ? ? ? ? ? 38 LYS A CB 3 ATOM 5144 C CG . LYS A 1 38 ? -9.697 5.624 4.302 1.00 0.00 ? ? ? ? ? 38 LYS A CG 3 ATOM 5145 C CD . LYS A 1 38 ? -9.467 4.116 4.419 1.00 0.00 ? ? ? ? ? 38 LYS A CD 3 ATOM 5146 C CE . LYS A 1 38 ? -8.682 3.586 3.218 1.00 0.00 ? ? ? ? ? 38 LYS A CE 3 ATOM 5147 N NZ . LYS A 1 38 ? -9.429 3.827 1.963 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 3 ATOM 5148 H H . LYS A 1 38 ? -9.607 8.136 2.981 1.00 0.00 ? ? ? ? ? 38 LYS A H 3 ATOM 5149 H HA . LYS A 1 38 ? -6.881 7.554 3.913 1.00 0.00 ? ? ? ? ? 38 LYS A HA 3 ATOM 5150 H HB2 . LYS A 1 38 ? -7.719 5.716 5.156 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 3 ATOM 5151 H HB3 . LYS A 1 38 ? -8.729 7.091 5.553 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 3 ATOM 5152 H HG2 . LYS A 1 38 ? -10.554 5.913 4.910 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 3 ATOM 5153 H HG3 . LYS A 1 38 ? -9.939 5.879 3.270 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 3 ATOM 5154 H HD2 . LYS A 1 38 ? -8.923 3.898 5.338 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 3 ATOM 5155 H HD3 . LYS A 1 38 ? -10.426 3.602 4.487 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 3 ATOM 5156 H HE2 . LYS A 1 38 ? -7.709 4.075 3.168 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 3 ATOM 5157 H HE3 . LYS A 1 38 ? -8.497 2.519 3.339 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 3 ATOM 5158 H HZ1 . LYS A 1 38 ? -10.276 4.318 2.168 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 3 ATOM 5159 H HZ2 . LYS A 1 38 ? -8.869 4.374 1.341 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 3 ATOM 5160 H HZ3 . LYS A 1 38 ? -9.648 2.951 1.532 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 3 ATOM 5161 N N . THR A 1 39 ? -6.472 5.755 2.223 1.00 0.00 ? ? ? ? ? 39 THR A N 3 ATOM 5162 C CA . THR A 1 39 ? -6.142 4.928 1.075 1.00 0.00 ? ? ? ? ? 39 THR A CA 3 ATOM 5163 C C . THR A 1 39 ? -6.139 3.449 1.467 1.00 0.00 ? ? ? ? ? 39 THR A C 3 ATOM 5164 O O . THR A 1 39 ? -5.787 3.102 2.594 1.00 0.00 ? ? ? ? ? 39 THR A O 3 ATOM 5165 C CB . THR A 1 39 ? -4.803 5.410 0.514 1.00 0.00 ? ? ? ? ? 39 THR A CB 3 ATOM 5166 O OG1 . THR A 1 39 ? -4.581 4.575 -0.619 1.00 0.00 ? ? ? ? ? 39 THR A OG1 3 ATOM 5167 C CG2 . THR A 1 39 ? -3.630 5.095 1.444 1.00 0.00 ? ? ? ? ? 39 THR A CG2 3 ATOM 5168 H H . THR A 1 39 ? -5.750 5.831 2.911 1.00 0.00 ? ? ? ? ? 39 THR A H 3 ATOM 5169 H HA . THR A 1 39 ? -6.920 5.057 0.323 1.00 0.00 ? ? ? ? ? 39 THR A HA 3 ATOM 5170 H HB . THR A 1 39 ? -4.840 6.474 0.280 1.00 0.00 ? ? ? ? ? 39 THR A HB 3 ATOM 5171 H HG1 . THR A 1 39 ? -4.641 5.115 -1.459 1.00 0.00 ? ? ? ? ? 39 THR A HG1 3 ATOM 5172 H HG21 . THR A 1 39 ? -2.712 5.502 1.021 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 3 ATOM 5173 H HG22 . THR A 1 39 ? -3.811 5.545 2.421 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 3 ATOM 5174 H HG23 . THR A 1 39 ? -3.533 4.015 1.554 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 3 ATOM 5175 N N . LEU A 1 40 ? -6.535 2.616 0.515 1.00 0.00 ? ? ? ? ? 40 LEU A N 3 ATOM 5176 C CA . LEU A 1 40 ? -6.582 1.183 0.747 1.00 0.00 ? ? ? ? ? 40 LEU A CA 3 ATOM 5177 C C . LEU A 1 40 ? -5.622 0.483 -0.217 1.00 0.00 ? ? ? ? ? 40 LEU A C 3 ATOM 5178 O O . LEU A 1 40 ? -5.798 0.550 -1.432 1.00 0.00 ? ? ? ? ? 40 LEU A O 3 ATOM 5179 C CB . LEU A 1 40 ? -8.022 0.673 0.659 1.00 0.00 ? ? ? ? ? 40 LEU A CB 3 ATOM 5180 C CG . LEU A 1 40 ? -8.238 -0.795 1.033 1.00 0.00 ? ? ? ? ? 40 LEU A CG 3 ATOM 5181 C CD1 . LEU A 1 40 ? -7.135 -1.290 1.971 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 3 ATOM 5182 C CD2 . LEU A 1 40 ? -9.633 -1.011 1.623 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 3 ATOM 5183 H H . LEU A 1 40 ? -6.819 2.906 -0.398 1.00 0.00 ? ? ? ? ? 40 LEU A H 3 ATOM 5184 H HA . LEU A 1 40 ? -6.239 1.005 1.766 1.00 0.00 ? ? ? ? ? 40 LEU A HA 3 ATOM 5185 H HB2 . LEU A 1 40 ? -8.644 1.288 1.308 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 3 ATOM 5186 H HB3 . LEU A 1 40 ? -8.378 0.824 -0.360 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 3 ATOM 5187 H HG . LEU A 1 40 ? -8.177 -1.392 0.123 1.00 0.00 ? ? ? ? ? 40 LEU A HG 3 ATOM 5188 H HD11 . LEU A 1 40 ? -6.999 -0.573 2.781 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 3 ATOM 5189 H HD12 . LEU A 1 40 ? -7.418 -2.257 2.386 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 3 ATOM 5190 H HD13 . LEU A 1 40 ? -6.203 -1.391 1.415 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 3 ATOM 5191 H HD21 . LEU A 1 40 ? -9.726 -0.446 2.550 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 3 ATOM 5192 H HD22 . LEU A 1 40 ? -10.385 -0.670 0.912 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 3 ATOM 5193 H HD23 . LEU A 1 40 ? -9.780 -2.071 1.828 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 3 ATOM 5194 N N . ILE A 1 41 ? -4.626 -0.173 0.362 1.00 0.00 ? ? ? ? ? 41 ILE A N 3 ATOM 5195 C CA . ILE A 1 41 ? -3.638 -0.885 -0.430 1.00 0.00 ? ? ? ? ? 41 ILE A CA 3 ATOM 5196 C C . ILE A 1 41 ? -4.097 -2.330 -0.632 1.00 0.00 ? ? ? ? ? 41 ILE A C 3 ATOM 5197 O O . ILE A 1 41 ? -4.790 -2.890 0.216 1.00 0.00 ? ? ? ? ? 41 ILE A O 3 ATOM 5198 C CB . ILE A 1 41 ? -2.252 -0.763 0.207 1.00 0.00 ? ? ? ? ? 41 ILE A CB 3 ATOM 5199 C CG1 . ILE A 1 41 ? -1.686 0.647 0.024 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 3 ATOM 5200 C CG2 . ILE A 1 41 ? -1.304 -1.836 -0.333 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 3 ATOM 5201 C CD1 . ILE A 1 41 ? -0.949 1.109 1.282 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 3 ATOM 5202 H H . ILE A 1 41 ? -4.490 -0.223 1.352 1.00 0.00 ? ? ? ? ? 41 ILE A H 3 ATOM 5203 H HA . ILE A 1 41 ? -3.589 -0.398 -1.404 1.00 0.00 ? ? ? ? ? 41 ILE A HA 3 ATOM 5204 H HB . ILE A 1 41 ? -2.353 -0.933 1.279 1.00 0.00 ? ? ? ? ? 41 ILE A HB 3 ATOM 5205 H HG12 . ILE A 1 41 ? -1.005 0.661 -0.827 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 3 ATOM 5206 H HG13 . ILE A 1 41 ? -2.495 1.340 -0.204 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 3 ATOM 5207 H HG21 . ILE A 1 41 ? -1.568 -2.803 0.096 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 3 ATOM 5208 H HG22 . ILE A 1 41 ? -1.391 -1.884 -1.419 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 3 ATOM 5209 H HG23 . ILE A 1 41 ? -0.279 -1.585 -0.061 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 3 ATOM 5210 H HD11 . ILE A 1 41 ? -1.532 0.843 2.163 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 3 ATOM 5211 H HD12 . ILE A 1 41 ? 0.026 0.624 1.331 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 3 ATOM 5212 H HD13 . ILE A 1 41 ? -0.815 2.190 1.248 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 3 ATOM 5213 N N . VAL A 1 42 ? -3.693 -2.893 -1.762 1.00 0.00 ? ? ? ? ? 42 VAL A N 3 ATOM 5214 C CA . VAL A 1 42 ? -4.054 -4.263 -2.086 1.00 0.00 ? ? ? ? ? 42 VAL A CA 3 ATOM 5215 C C . VAL A 1 42 ? -2.783 -5.071 -2.353 1.00 0.00 ? ? ? ? ? 42 VAL A C 3 ATOM 5216 O O . VAL A 1 42 ? -1.878 -4.602 -3.042 1.00 0.00 ? ? ? ? ? 42 VAL A O 3 ATOM 5217 C CB . VAL A 1 42 ? -5.033 -4.281 -3.262 1.00 0.00 ? ? ? ? ? 42 VAL A CB 3 ATOM 5218 C CG1 . VAL A 1 42 ? -5.856 -5.571 -3.270 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 3 ATOM 5219 C CG2 . VAL A 1 42 ? -5.942 -3.051 -3.238 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 3 ATOM 5220 H H . VAL A 1 42 ? -3.130 -2.431 -2.447 1.00 0.00 ? ? ? ? ? 42 VAL A H 3 ATOM 5221 H HA . VAL A 1 42 ? -4.562 -4.683 -1.218 1.00 0.00 ? ? ? ? ? 42 VAL A HA 3 ATOM 5222 H HB . VAL A 1 42 ? -4.451 -4.249 -4.183 1.00 0.00 ? ? ? ? ? 42 VAL A HB 3 ATOM 5223 H HG11 . VAL A 1 42 ? -5.212 -6.411 -3.531 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 3 ATOM 5224 H HG12 . VAL A 1 42 ? -6.285 -5.735 -2.282 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 3 ATOM 5225 H HG13 . VAL A 1 42 ? -6.657 -5.486 -4.005 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 3 ATOM 5226 H HG21 . VAL A 1 42 ? -5.371 -2.171 -3.534 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 3 ATOM 5227 H HG22 . VAL A 1 42 ? -6.770 -3.197 -3.932 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 3 ATOM 5228 H HG23 . VAL A 1 42 ? -6.334 -2.908 -2.231 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 3 ATOM 5229 N N . LEU A 1 43 ? -2.756 -6.272 -1.794 1.00 0.00 ? ? ? ? ? 43 LEU A N 3 ATOM 5230 C CA . LEU A 1 43 ? -1.611 -7.150 -1.964 1.00 0.00 ? ? ? ? ? 43 LEU A CA 3 ATOM 5231 C C . LEU A 1 43 ? -2.065 -8.450 -2.631 1.00 0.00 ? ? ? ? ? 43 LEU A C 3 ATOM 5232 O O . LEU A 1 43 ? -2.741 -9.268 -2.009 1.00 0.00 ? ? ? ? ? 43 LEU A O 3 ATOM 5233 C CB . LEU A 1 43 ? -0.896 -7.362 -0.628 1.00 0.00 ? ? ? ? ? 43 LEU A CB 3 ATOM 5234 C CG . LEU A 1 43 ? -0.622 -6.101 0.194 1.00 0.00 ? ? ? ? ? 43 LEU A CG 3 ATOM 5235 C CD1 . LEU A 1 43 ? -0.426 -6.441 1.672 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 3 ATOM 5236 C CD2 . LEU A 1 43 ? 0.565 -5.322 -0.377 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 3 ATOM 5237 H H . LEU A 1 43 ? -3.496 -6.646 -1.236 1.00 0.00 ? ? ? ? ? 43 LEU A H 3 ATOM 5238 H HA . LEU A 1 43 ? -0.909 -6.647 -2.629 1.00 0.00 ? ? ? ? ? 43 LEU A HA 3 ATOM 5239 H HB2 . LEU A 1 43 ? -1.493 -8.043 -0.022 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 3 ATOM 5240 H HB3 . LEU A 1 43 ? 0.055 -7.859 -0.822 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 3 ATOM 5241 H HG . LEU A 1 43 ? -1.495 -5.452 0.125 1.00 0.00 ? ? ? ? ? 43 LEU A HG 3 ATOM 5242 H HD11 . LEU A 1 43 ? -1.386 -6.392 2.187 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 3 ATOM 5243 H HD12 . LEU A 1 43 ? -0.016 -7.447 1.762 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 3 ATOM 5244 H HD13 . LEU A 1 43 ? 0.264 -5.726 2.121 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 3 ATOM 5245 H HD21 . LEU A 1 43 ? 0.493 -5.296 -1.465 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 3 ATOM 5246 H HD22 . LEU A 1 43 ? 0.552 -4.304 0.012 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 3 ATOM 5247 H HD23 . LEU A 1 43 ? 1.495 -5.811 -0.086 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 3 ATOM 5248 N N . THR A 1 44 ? -1.674 -8.600 -3.888 1.00 0.00 ? ? ? ? ? 44 THR A N 3 ATOM 5249 C CA . THR A 1 44 ? -2.032 -9.787 -4.647 1.00 0.00 ? ? ? ? ? 44 THR A CA 3 ATOM 5250 C C . THR A 1 44 ? -0.920 -10.834 -4.556 1.00 0.00 ? ? ? ? ? 44 THR A C 3 ATOM 5251 O O . THR A 1 44 ? 0.171 -10.633 -5.086 1.00 0.00 ? ? ? ? ? 44 THR A O 3 ATOM 5252 C CB . THR A 1 44 ? -2.345 -9.355 -6.081 1.00 0.00 ? ? ? ? ? 44 THR A CB 3 ATOM 5253 O OG1 . THR A 1 44 ? -3.768 -9.332 -6.134 1.00 0.00 ? ? ? ? ? 44 THR A OG1 3 ATOM 5254 C CG2 . THR A 1 44 ? -1.950 -10.415 -7.111 1.00 0.00 ? ? ? ? ? 44 THR A CG2 3 ATOM 5255 H H . THR A 1 44 ? -1.124 -7.930 -4.387 1.00 0.00 ? ? ? ? ? 44 THR A H 3 ATOM 5256 H HA . THR A 1 44 ? -2.923 -10.226 -4.197 1.00 0.00 ? ? ? ? ? 44 THR A HA 3 ATOM 5257 H HB . THR A 1 44 ? -1.877 -8.397 -6.309 1.00 0.00 ? ? ? ? ? 44 THR A HB 3 ATOM 5258 H HG1 . THR A 1 44 ? -4.072 -8.935 -7.000 1.00 0.00 ? ? ? ? ? 44 THR A HG1 3 ATOM 5259 H HG21 . THR A 1 44 ? -0.944 -10.209 -7.477 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 3 ATOM 5260 H HG22 . THR A 1 44 ? -1.973 -11.400 -6.645 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 3 ATOM 5261 H HG23 . THR A 1 44 ? -2.652 -10.391 -7.944 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 3 ATOM 5262 N N . ASN A 1 45 ? -1.236 -11.929 -3.880 1.00 0.00 ? ? ? ? ? 45 ASN A N 3 ATOM 5263 C CA . ASN A 1 45 ? -0.277 -13.008 -3.713 1.00 0.00 ? ? ? ? ? 45 ASN A CA 3 ATOM 5264 C C . ASN A 1 45 ? -0.241 -13.854 -4.988 1.00 0.00 ? ? ? ? ? 45 ASN A C 3 ATOM 5265 O O . ASN A 1 45 ? -1.188 -14.582 -5.281 1.00 0.00 ? ? ? ? ? 45 ASN A O 3 ATOM 5266 C CB . ASN A 1 45 ? -0.672 -13.921 -2.551 1.00 0.00 ? ? ? ? ? 45 ASN A CB 3 ATOM 5267 C CG . ASN A 1 45 ? 0.339 -15.056 -2.377 1.00 0.00 ? ? ? ? ? 45 ASN A CG 3 ATOM 5268 O OD1 . ASN A 1 45 ? 1.035 -15.448 -3.299 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 3 ATOM 5269 N ND2 . ASN A 1 45 ? 0.379 -15.561 -1.147 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 3 ATOM 5270 H H . ASN A 1 45 ? -2.126 -12.085 -3.452 1.00 0.00 ? ? ? ? ? 45 ASN A H 3 ATOM 5271 H HA . ASN A 1 45 ? 0.675 -12.516 -3.511 1.00 0.00 ? ? ? ? ? 45 ASN A HA 3 ATOM 5272 H HB2 . ASN A 1 45 ? -0.733 -13.339 -1.631 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 3 ATOM 5273 H HB3 . ASN A 1 45 ? -1.664 -14.336 -2.731 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 3 ATOM 5274 H HD21 . ASN A 1 45 ? -0.220 -15.193 -0.436 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 3 ATOM 5275 H HD22 . ASN A 1 45 ? 1.009 -16.308 -0.934 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 3 ATOM 5276 N N . VAL A 1 46 ? 0.863 -13.729 -5.711 1.00 0.00 ? ? ? ? ? 46 VAL A N 3 ATOM 5277 C CA . VAL A 1 46 ? 1.035 -14.473 -6.947 1.00 0.00 ? ? ? ? ? 46 VAL A CA 3 ATOM 5278 C C . VAL A 1 46 ? 1.612 -15.854 -6.630 1.00 0.00 ? ? ? ? ? 46 VAL A C 3 ATOM 5279 O O . VAL A 1 46 ? 1.216 -16.850 -7.234 1.00 0.00 ? ? ? ? ? 46 VAL A O 3 ATOM 5280 C CB . VAL A 1 46 ? 1.900 -13.673 -7.923 1.00 0.00 ? ? ? ? ? 46 VAL A CB 3 ATOM 5281 C CG1 . VAL A 1 46 ? 1.138 -12.464 -8.468 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 3 ATOM 5282 C CG2 . VAL A 1 46 ? 3.213 -13.243 -7.265 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 3 ATOM 5283 H H . VAL A 1 46 ? 1.628 -13.135 -5.465 1.00 0.00 ? ? ? ? ? 46 VAL A H 3 ATOM 5284 H HA . VAL A 1 46 ? 0.049 -14.599 -7.395 1.00 0.00 ? ? ? ? ? 46 VAL A HA 3 ATOM 5285 H HB . VAL A 1 46 ? 2.144 -14.323 -8.764 1.00 0.00 ? ? ? ? ? 46 VAL A HB 3 ATOM 5286 H HG11 . VAL A 1 46 ? 0.209 -12.799 -8.930 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 3 ATOM 5287 H HG12 . VAL A 1 46 ? 0.911 -11.779 -7.651 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 3 ATOM 5288 H HG13 . VAL A 1 46 ? 1.750 -11.954 -9.211 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 3 ATOM 5289 H HG21 . VAL A 1 46 ? 3.928 -12.956 -8.036 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 3 ATOM 5290 H HG22 . VAL A 1 46 ? 3.028 -12.394 -6.607 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 3 ATOM 5291 H HG23 . VAL A 1 46 ? 3.618 -14.072 -6.685 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 3 ATOM 5292 N N . THR A 1 47 ? 2.538 -15.870 -5.682 1.00 0.00 ? ? ? ? ? 47 THR A N 3 ATOM 5293 C CA . THR A 1 47 ? 3.173 -17.112 -5.277 1.00 0.00 ? ? ? ? ? 47 THR A CA 3 ATOM 5294 C C . THR A 1 47 ? 2.117 -18.171 -4.954 1.00 0.00 ? ? ? ? ? 47 THR A C 3 ATOM 5295 O O . THR A 1 47 ? 0.966 -17.839 -4.675 1.00 0.00 ? ? ? ? ? 47 THR A O 3 ATOM 5296 C CB . THR A 1 47 ? 4.106 -16.806 -4.104 1.00 0.00 ? ? ? ? ? 47 THR A CB 3 ATOM 5297 O OG1 . THR A 1 47 ? 3.405 -15.820 -3.351 1.00 0.00 ? ? ? ? ? 47 THR A OG1 3 ATOM 5298 C CG2 . THR A 1 47 ? 5.388 -16.097 -4.544 1.00 0.00 ? ? ? ? ? 47 THR A CG2 3 ATOM 5299 H H . THR A 1 47 ? 2.854 -15.056 -5.195 1.00 0.00 ? ? ? ? ? 47 THR A H 3 ATOM 5300 H HA . THR A 1 47 ? 3.757 -17.489 -6.117 1.00 0.00 ? ? ? ? ? 47 THR A HA 3 ATOM 5301 H HB . THR A 1 47 ? 4.335 -17.712 -3.542 1.00 0.00 ? ? ? ? ? 47 THR A HB 3 ATOM 5302 H HG1 . THR A 1 47 ? 3.787 -14.914 -3.534 1.00 0.00 ? ? ? ? ? 47 THR A HG1 3 ATOM 5303 H HG21 . THR A 1 47 ? 5.796 -15.531 -3.707 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 3 ATOM 5304 H HG22 . THR A 1 47 ? 6.118 -16.837 -4.873 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 3 ATOM 5305 H HG23 . THR A 1 47 ? 5.163 -15.418 -5.367 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 3 ATOM 5306 N N . LYS A 1 48 ? 2.546 -19.423 -5.002 1.00 0.00 ? ? ? ? ? 48 LYS A N 3 ATOM 5307 C CA . LYS A 1 48 ? 1.652 -20.533 -4.717 1.00 0.00 ? ? ? ? ? 48 LYS A CA 3 ATOM 5308 C C . LYS A 1 48 ? 1.839 -20.973 -3.264 1.00 0.00 ? ? ? ? ? 48 LYS A C 3 ATOM 5309 O O . LYS A 1 48 ? 1.581 -22.127 -2.923 1.00 0.00 ? ? ? ? ? 48 LYS A O 3 ATOM 5310 C CB . LYS A 1 48 ? 1.855 -21.659 -5.732 1.00 0.00 ? ? ? ? ? 48 LYS A CB 3 ATOM 5311 C CG . LYS A 1 48 ? 0.583 -21.900 -6.547 1.00 0.00 ? ? ? ? ? 48 LYS A CG 3 ATOM 5312 C CD . LYS A 1 48 ? -0.213 -23.080 -5.984 1.00 0.00 ? ? ? ? ? 48 LYS A CD 3 ATOM 5313 C CE . LYS A 1 48 ? -1.347 -23.478 -6.931 1.00 0.00 ? ? ? ? ? 48 LYS A CE 3 ATOM 5314 N NZ . LYS A 1 48 ? -2.053 -24.674 -6.420 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 3 ATOM 5315 H H . LYS A 1 48 ? 3.484 -19.685 -5.229 1.00 0.00 ? ? ? ? ? 48 LYS A H 3 ATOM 5316 H HA . LYS A 1 48 ? 0.632 -20.169 -4.839 1.00 0.00 ? ? ? ? ? 48 LYS A HA 3 ATOM 5317 H HB2 . LYS A 1 48 ? 2.677 -21.406 -6.402 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 3 ATOM 5318 H HB3 . LYS A 1 48 ? 2.138 -22.575 -5.213 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 3 ATOM 5319 H HG2 . LYS A 1 48 ? -0.035 -21.002 -6.536 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 3 ATOM 5320 H HG3 . LYS A 1 48 ? 0.843 -22.095 -7.587 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 3 ATOM 5321 H HD2 . LYS A 1 48 ? 0.451 -23.930 -5.829 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 3 ATOM 5322 H HD3 . LYS A 1 48 ? -0.624 -22.815 -5.010 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 3 ATOM 5323 H HE2 . LYS A 1 48 ? -2.049 -22.650 -7.035 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 3 ATOM 5324 H HE3 . LYS A 1 48 ? -0.945 -23.681 -7.924 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 3 ATOM 5325 H HZ1 . LYS A 1 48 ? -1.653 -25.496 -6.825 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 3 ATOM 5326 H HZ2 . LYS A 1 48 ? -1.962 -24.715 -5.425 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 3 ATOM 5327 H HZ3 . LYS A 1 48 ? -3.021 -24.619 -6.665 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 3 ATOM 5328 N N . ASN A 1 49 ? 2.286 -20.032 -2.446 1.00 0.00 ? ? ? ? ? 49 ASN A N 3 ATOM 5329 C CA . ASN A 1 49 ? 2.511 -20.308 -1.038 1.00 0.00 ? ? ? ? ? 49 ASN A CA 3 ATOM 5330 C C . ASN A 1 49 ? 2.256 -19.037 -0.226 1.00 0.00 ? ? ? ? ? 49 ASN A C 3 ATOM 5331 O O . ASN A 1 49 ? 2.656 -17.947 -0.631 1.00 0.00 ? ? ? ? ? 49 ASN A O 3 ATOM 5332 C CB . ASN A 1 49 ? 3.954 -20.749 -0.786 1.00 0.00 ? ? ? ? ? 49 ASN A CB 3 ATOM 5333 C CG . ASN A 1 49 ? 4.436 -21.700 -1.883 1.00 0.00 ? ? ? ? ? 49 ASN A CG 3 ATOM 5334 O OD1 . ASN A 1 49 ? 4.031 -22.848 -1.968 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 3 ATOM 5335 N ND2 . ASN A 1 49 ? 5.321 -21.160 -2.716 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 3 ATOM 5336 H H . ASN A 1 49 ? 2.493 -19.096 -2.731 1.00 0.00 ? ? ? ? ? 49 ASN A H 3 ATOM 5337 H HA . ASN A 1 49 ? 1.814 -21.109 -0.789 1.00 0.00 ? ? ? ? ? 49 ASN A HA 3 ATOM 5338 H HB2 . ASN A 1 49 ? 4.604 -19.874 -0.747 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 3 ATOM 5339 H HB3 . ASN A 1 49 ? 4.024 -21.241 0.184 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 3 ATOM 5340 H HD21 . ASN A 1 49 ? 5.612 -20.212 -2.591 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 3 ATOM 5341 H HD22 . ASN A 1 49 ? 5.696 -21.704 -3.468 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 3 ATOM 5342 N N . ILE A 1 50 ? 1.592 -19.219 0.906 1.00 0.00 ? ? ? ? ? 50 ILE A N 3 ATOM 5343 C CA . ILE A 1 50 ? 1.279 -18.100 1.779 1.00 0.00 ? ? ? ? ? 50 ILE A CA 3 ATOM 5344 C C . ILE A 1 50 ? 2.470 -17.140 1.817 1.00 0.00 ? ? ? ? ? 50 ILE A C 3 ATOM 5345 O O . ILE A 1 50 ? 3.617 -17.563 1.682 1.00 0.00 ? ? ? ? ? 50 ILE A O 3 ATOM 5346 C CB . ILE A 1 50 ? 0.849 -18.600 3.159 1.00 0.00 ? ? ? ? ? 50 ILE A CB 3 ATOM 5347 C CG1 . ILE A 1 50 ? -0.643 -18.940 3.178 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 3 ATOM 5348 C CG2 . ILE A 1 50 ? 1.222 -17.593 4.248 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 3 ATOM 5349 C CD1 . ILE A 1 50 ? -1.024 -19.664 4.471 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 3 ATOM 5350 H H . ILE A 1 50 ? 1.270 -20.109 1.229 1.00 0.00 ? ? ? ? ? 50 ILE A H 3 ATOM 5351 H HA . ILE A 1 50 ? 0.427 -17.576 1.346 1.00 0.00 ? ? ? ? ? 50 ILE A HA 3 ATOM 5352 H HB . ILE A 1 50 ? 1.391 -19.521 3.372 1.00 0.00 ? ? ? ? ? 50 ILE A HB 3 ATOM 5353 H HG12 . ILE A 1 50 ? -1.229 -18.025 3.084 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 3 ATOM 5354 H HG13 . ILE A 1 50 ? -0.888 -19.566 2.321 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 3 ATOM 5355 H HG21 . ILE A 1 50 ? 0.654 -17.810 5.153 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 3 ATOM 5356 H HG22 . ILE A 1 50 ? 2.288 -17.667 4.462 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 3 ATOM 5357 H HG23 . ILE A 1 50 ? 0.989 -16.585 3.906 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 3 ATOM 5358 H HD11 . ILE A 1 50 ? -0.975 -18.966 5.307 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 3 ATOM 5359 H HD12 . ILE A 1 50 ? -2.037 -20.056 4.383 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 3 ATOM 5360 H HD13 . ILE A 1 50 ? -0.330 -20.487 4.644 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 3 ATOM 5361 N N . VAL A 1 51 ? 2.157 -15.866 2.001 1.00 0.00 ? ? ? ? ? 51 VAL A N 3 ATOM 5362 C CA . VAL A 1 51 ? 3.187 -14.843 2.058 1.00 0.00 ? ? ? ? ? 51 VAL A CA 3 ATOM 5363 C C . VAL A 1 51 ? 2.863 -13.862 3.187 1.00 0.00 ? ? ? ? ? 51 VAL A C 3 ATOM 5364 O O . VAL A 1 51 ? 1.755 -13.333 3.256 1.00 0.00 ? ? ? ? ? 51 VAL A O 3 ATOM 5365 C CB . VAL A 1 51 ? 3.323 -14.161 0.695 1.00 0.00 ? ? ? ? ? 51 VAL A CB 3 ATOM 5366 C CG1 . VAL A 1 51 ? 4.299 -12.984 0.766 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 3 ATOM 5367 C CG2 . VAL A 1 51 ? 3.751 -15.163 -0.379 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 3 ATOM 5368 H H . VAL A 1 51 ? 1.221 -15.530 2.109 1.00 0.00 ? ? ? ? ? 51 VAL A H 3 ATOM 5369 H HA . VAL A 1 51 ? 4.131 -15.338 2.284 1.00 0.00 ? ? ? ? ? 51 VAL A HA 3 ATOM 5370 H HB . VAL A 1 51 ? 2.345 -13.769 0.417 1.00 0.00 ? ? ? ? ? 51 VAL A HB 3 ATOM 5371 H HG11 . VAL A 1 51 ? 4.727 -12.927 1.767 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 3 ATOM 5372 H HG12 . VAL A 1 51 ? 5.096 -13.129 0.037 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 3 ATOM 5373 H HG13 . VAL A 1 51 ? 3.768 -12.058 0.545 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 3 ATOM 5374 H HG21 . VAL A 1 51 ? 4.492 -14.702 -1.032 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 3 ATOM 5375 H HG22 . VAL A 1 51 ? 4.184 -16.043 0.097 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 3 ATOM 5376 H HG23 . VAL A 1 51 ? 2.882 -15.459 -0.967 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 3 ATOM 5377 N N . ALA A 1 52 ? 3.850 -13.650 4.044 1.00 0.00 ? ? ? ? ? 52 ALA A N 3 ATOM 5378 C CA . ALA A 1 52 ? 3.685 -12.742 5.167 1.00 0.00 ? ? ? ? ? 52 ALA A CA 3 ATOM 5379 C C . ALA A 1 52 ? 4.113 -11.334 4.747 1.00 0.00 ? ? ? ? ? 52 ALA A C 3 ATOM 5380 O O . ALA A 1 52 ? 5.222 -11.141 4.252 1.00 0.00 ? ? ? ? ? 52 ALA A O 3 ATOM 5381 C CB . ALA A 1 52 ? 4.482 -13.261 6.365 1.00 0.00 ? ? ? ? ? 52 ALA A CB 3 ATOM 5382 H H . ALA A 1 52 ? 4.749 -14.084 3.981 1.00 0.00 ? ? ? ? ? 52 ALA A H 3 ATOM 5383 H HA . ALA A 1 52 ? 2.627 -12.728 5.429 1.00 0.00 ? ? ? ? ? 52 ALA A HA 3 ATOM 5384 H HB1 . ALA A 1 52 ? 5.494 -12.856 6.331 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 3 ATOM 5385 H HB2 . ALA A 1 52 ? 3.996 -12.946 7.289 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 3 ATOM 5386 H HB3 . ALA A 1 52 ? 4.525 -14.349 6.329 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 3 ATOM 5387 N N . PHE A 1 53 ? 3.210 -10.388 4.959 1.00 0.00 ? ? ? ? ? 53 PHE A N 3 ATOM 5388 C CA . PHE A 1 53 ? 3.480 -9.004 4.608 1.00 0.00 ? ? ? ? ? 53 PHE A CA 3 ATOM 5389 C C . PHE A 1 53 ? 3.368 -8.096 5.834 1.00 0.00 ? ? ? ? ? 53 PHE A C 3 ATOM 5390 O O . PHE A 1 53 ? 2.777 -8.479 6.843 1.00 0.00 ? ? ? ? ? 53 PHE A O 3 ATOM 5391 C CB . PHE A 1 53 ? 2.424 -8.588 3.582 1.00 0.00 ? ? ? ? ? 53 PHE A CB 3 ATOM 5392 C CG . PHE A 1 53 ? 1.007 -8.494 4.151 1.00 0.00 ? ? ? ? ? 53 PHE A CG 3 ATOM 5393 C CD1 . PHE A 1 53 ? 0.548 -7.311 4.641 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 3 ATOM 5394 C CD2 . PHE A 1 53 ? 0.206 -9.593 4.167 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 3 ATOM 5395 C CE1 . PHE A 1 53 ? -0.767 -7.223 5.169 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 3 ATOM 5396 C CE2 . PHE A 1 53 ? -1.109 -9.505 4.695 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 3 ATOM 5397 C CZ . PHE A 1 53 ? -1.568 -8.322 5.185 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 3 ATOM 5398 H H . PHE A 1 53 ? 2.310 -10.554 5.361 1.00 0.00 ? ? ? ? ? 53 PHE A H 3 ATOM 5399 H HA . PHE A 1 53 ? 4.497 -8.962 4.218 1.00 0.00 ? ? ? ? ? 53 PHE A HA 3 ATOM 5400 H HB2 . PHE A 1 53 ? 2.701 -7.621 3.162 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 3 ATOM 5401 H HB3 . PHE A 1 53 ? 2.428 -9.305 2.761 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 3 ATOM 5402 H HD1 . PHE A 1 53 ? 1.190 -6.430 4.628 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 3 ATOM 5403 H HD2 . PHE A 1 53 ? 0.574 -10.541 3.775 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 3 ATOM 5404 H HE1 . PHE A 1 53 ? -1.134 -6.275 5.562 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 3 ATOM 5405 H HE2 . PHE A 1 53 ? -1.751 -10.386 4.708 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 3 ATOM 5406 H HZ . PHE A 1 53 ? -2.577 -8.255 5.591 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 3 ATOM 5407 N N . LYS A 1 54 ? 3.946 -6.910 5.707 1.00 0.00 ? ? ? ? ? 54 LYS A N 3 ATOM 5408 C CA . LYS A 1 54 ? 3.918 -5.944 6.792 1.00 0.00 ? ? ? ? ? 54 LYS A CA 3 ATOM 5409 C C . LYS A 1 54 ? 3.955 -4.529 6.211 1.00 0.00 ? ? ? ? ? 54 LYS A C 3 ATOM 5410 O O . LYS A 1 54 ? 4.527 -4.307 5.145 1.00 0.00 ? ? ? ? ? 54 LYS A O 3 ATOM 5411 C CB . LYS A 1 54 ? 5.042 -6.228 7.791 1.00 0.00 ? ? ? ? ? 54 LYS A CB 3 ATOM 5412 C CG . LYS A 1 54 ? 4.889 -7.620 8.408 1.00 0.00 ? ? ? ? ? 54 LYS A CG 3 ATOM 5413 C CD . LYS A 1 54 ? 5.837 -7.801 9.595 1.00 0.00 ? ? ? ? ? 54 LYS A CD 3 ATOM 5414 C CE . LYS A 1 54 ? 5.223 -8.724 10.650 1.00 0.00 ? ? ? ? ? 54 LYS A CE 3 ATOM 5415 N NZ . LYS A 1 54 ? 4.835 -7.952 11.851 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 3 ATOM 5416 H H . LYS A 1 54 ? 4.425 -6.607 4.883 1.00 0.00 ? ? ? ? ? 54 LYS A H 3 ATOM 5417 H HA . LYS A 1 54 ? 2.975 -6.076 7.323 1.00 0.00 ? ? ? ? ? 54 LYS A HA 3 ATOM 5418 H HB2 . LYS A 1 54 ? 6.007 -6.153 7.290 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 3 ATOM 5419 H HB3 . LYS A 1 54 ? 5.033 -5.475 8.578 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 3 ATOM 5420 H HG2 . LYS A 1 54 ? 3.859 -7.766 8.734 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 3 ATOM 5421 H HG3 . LYS A 1 54 ? 5.095 -8.380 7.654 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 3 ATOM 5422 H HD2 . LYS A 1 54 ? 6.783 -8.216 9.249 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 3 ATOM 5423 H HD3 . LYS A 1 54 ? 6.058 -6.831 10.040 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 3 ATOM 5424 H HE2 . LYS A 1 54 ? 4.350 -9.229 10.237 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 3 ATOM 5425 H HE3 . LYS A 1 54 ? 5.939 -9.499 10.924 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 3 ATOM 5426 H HZ1 . LYS A 1 54 ? 4.199 -8.491 12.403 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 3 ATOM 5427 H HZ2 . LYS A 1 54 ? 5.651 -7.743 12.391 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 3 ATOM 5428 H HZ3 . LYS A 1 54 ? 4.394 -7.099 11.572 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 3 ATOM 5429 N N . VAL A 1 55 ? 3.337 -3.610 6.938 1.00 0.00 ? ? ? ? ? 55 VAL A N 3 ATOM 5430 C CA . VAL A 1 55 ? 3.292 -2.222 6.507 1.00 0.00 ? ? ? ? ? 55 VAL A CA 3 ATOM 5431 C C . VAL A 1 55 ? 4.092 -1.363 7.488 1.00 0.00 ? ? ? ? ? 55 VAL A C 3 ATOM 5432 O O . VAL A 1 55 ? 3.725 -1.243 8.656 1.00 0.00 ? ? ? ? ? 55 VAL A O 3 ATOM 5433 C CB . VAL A 1 55 ? 1.839 -1.767 6.361 1.00 0.00 ? ? ? ? ? 55 VAL A CB 3 ATOM 5434 C CG1 . VAL A 1 55 ? 1.764 -0.302 5.928 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 3 ATOM 5435 C CG2 . VAL A 1 55 ? 1.078 -2.667 5.385 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 3 ATOM 5436 H H . VAL A 1 55 ? 2.874 -3.799 7.803 1.00 0.00 ? ? ? ? ? 55 VAL A H 3 ATOM 5437 H HA . VAL A 1 55 ? 3.764 -2.167 5.526 1.00 0.00 ? ? ? ? ? 55 VAL A HA 3 ATOM 5438 H HB . VAL A 1 55 ? 1.361 -1.853 7.337 1.00 0.00 ? ? ? ? ? 55 VAL A HB 3 ATOM 5439 H HG11 . VAL A 1 55 ? 0.721 -0.011 5.807 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 3 ATOM 5440 H HG12 . VAL A 1 55 ? 2.230 0.326 6.687 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 3 ATOM 5441 H HG13 . VAL A 1 55 ? 2.289 -0.176 4.981 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 3 ATOM 5442 H HG21 . VAL A 1 55 ? 0.277 -3.182 5.915 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 3 ATOM 5443 H HG22 . VAL A 1 55 ? 0.653 -2.059 4.586 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 3 ATOM 5444 H HG23 . VAL A 1 55 ? 1.762 -3.400 4.958 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 3 ATOM 5445 N N . ARG A 1 56 ? 5.169 -0.786 6.977 1.00 0.00 ? ? ? ? ? 56 ARG A N 3 ATOM 5446 C CA . ARG A 1 56 ? 6.024 0.060 7.793 1.00 0.00 ? ? ? ? ? 56 ARG A CA 3 ATOM 5447 C C . ARG A 1 56 ? 6.137 1.455 7.175 1.00 0.00 ? ? ? ? ? 56 ARG A C 3 ATOM 5448 O O . ARG A 1 56 ? 6.296 1.590 5.963 1.00 0.00 ? ? ? ? ? 56 ARG A O 3 ATOM 5449 C CB . ARG A 1 56 ? 7.423 -0.543 7.933 1.00 0.00 ? ? ? ? ? 56 ARG A CB 3 ATOM 5450 C CG . ARG A 1 56 ? 8.282 0.281 8.895 1.00 0.00 ? ? ? ? ? 56 ARG A CG 3 ATOM 5451 C CD . ARG A 1 56 ? 9.281 1.151 8.129 1.00 0.00 ? ? ? ? ? 56 ARG A CD 3 ATOM 5452 N NE . ARG A 1 56 ? 10.515 1.327 8.928 1.00 0.00 ? ? ? ? ? 56 ARG A NE 3 ATOM 5453 C CZ . ARG A 1 56 ? 11.518 0.439 8.964 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 3 ATOM 5454 N NH1 . ARG A 1 56 ? 11.440 -0.691 8.249 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 3 ATOM 5455 N NH2 . ARG A 1 56 ? 12.600 0.682 9.717 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 3 ATOM 5456 H H . ARG A 1 56 ? 5.461 -0.888 6.026 1.00 0.00 ? ? ? ? ? 56 ARG A H 3 ATOM 5457 H HA . ARG A 1 56 ? 5.531 0.100 8.765 1.00 0.00 ? ? ? ? ? 56 ARG A HA 3 ATOM 5458 H HB2 . ARG A 1 56 ? 7.347 -1.568 8.296 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 3 ATOM 5459 H HB3 . ARG A 1 56 ? 7.904 -0.586 6.956 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 3 ATOM 5460 H HG2 . ARG A 1 56 ? 7.641 0.912 9.510 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 3 ATOM 5461 H HG3 . ARG A 1 56 ? 8.818 -0.385 9.571 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 3 ATOM 5462 H HD2 . ARG A 1 56 ? 9.520 0.688 7.172 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 3 ATOM 5463 H HD3 . ARG A 1 56 ? 8.837 2.122 7.912 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 3 ATOM 5464 H HE . ARG A 1 56 ? 10.605 2.159 9.474 1.00 0.00 ? ? ? ? ? 56 ARG A HE 3 ATOM 5465 H HH11 . ARG A 1 56 ? 10.633 -0.872 7.687 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 3 ATOM 5466 H HH12 . ARG A 1 56 ? 12.189 -1.353 8.276 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 3 ATOM 5467 H HH21 . ARG A 1 56 ? 12.658 1.526 10.251 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 3 ATOM 5468 H HH22 . ARG A 1 56 ? 13.349 0.020 9.745 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 3 ATOM 5469 N N . THR A 1 57 ? 6.050 2.458 8.037 1.00 0.00 ? ? ? ? ? 57 THR A N 3 ATOM 5470 C CA . THR A 1 57 ? 6.140 3.837 7.591 1.00 0.00 ? ? ? ? ? 57 THR A CA 3 ATOM 5471 C C . THR A 1 57 ? 7.082 4.631 8.499 1.00 0.00 ? ? ? ? ? 57 THR A C 3 ATOM 5472 O O . THR A 1 57 ? 7.488 4.146 9.554 1.00 0.00 ? ? ? ? ? 57 THR A O 3 ATOM 5473 C CB . THR A 1 57 ? 4.723 4.411 7.537 1.00 0.00 ? ? ? ? ? 57 THR A CB 3 ATOM 5474 O OG1 . THR A 1 57 ? 4.915 5.781 7.195 1.00 0.00 ? ? ? ? ? 57 THR A OG1 3 ATOM 5475 C CG2 . THR A 1 57 ? 4.058 4.459 8.914 1.00 0.00 ? ? ? ? ? 57 THR A CG2 3 ATOM 5476 H H . THR A 1 57 ? 5.920 2.339 9.021 1.00 0.00 ? ? ? ? ? 57 THR A H 3 ATOM 5477 H HA . THR A 1 57 ? 6.575 3.848 6.592 1.00 0.00 ? ? ? ? ? 57 THR A HA 3 ATOM 5478 H HB . THR A 1 57 ? 4.107 3.859 6.826 1.00 0.00 ? ? ? ? ? 57 THR A HB 3 ATOM 5479 H HG1 . THR A 1 57 ? 5.224 6.293 7.997 1.00 0.00 ? ? ? ? ? 57 THR A HG1 3 ATOM 5480 H HG21 . THR A 1 57 ? 3.370 5.304 8.955 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 3 ATOM 5481 H HG22 . THR A 1 57 ? 3.508 3.534 9.085 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 3 ATOM 5482 H HG23 . THR A 1 57 ? 4.822 4.576 9.682 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 3 ATOM 5483 N N . THR A 1 58 ? 7.403 5.837 8.055 1.00 0.00 ? ? ? ? ? 58 THR A N 3 ATOM 5484 C CA . THR A 1 58 ? 8.289 6.703 8.815 1.00 0.00 ? ? ? ? ? 58 THR A CA 3 ATOM 5485 C C . THR A 1 58 ? 7.488 7.548 9.807 1.00 0.00 ? ? ? ? ? 58 THR A C 3 ATOM 5486 O O . THR A 1 58 ? 7.948 8.603 10.242 1.00 0.00 ? ? ? ? ? 58 THR A O 3 ATOM 5487 C CB . THR A 1 58 ? 9.100 7.537 7.821 1.00 0.00 ? ? ? ? ? 58 THR A CB 3 ATOM 5488 O OG1 . THR A 1 58 ? 8.194 8.553 7.400 1.00 0.00 ? ? ? ? ? 58 THR A OG1 3 ATOM 5489 C CG2 . THR A 1 58 ? 9.423 6.770 6.538 1.00 0.00 ? ? ? ? ? 58 THR A CG2 3 ATOM 5490 H H . THR A 1 58 ? 7.068 6.225 7.196 1.00 0.00 ? ? ? ? ? 58 THR A H 3 ATOM 5491 H HA . THR A 1 58 ? 8.963 6.076 9.399 1.00 0.00 ? ? ? ? ? 58 THR A HA 3 ATOM 5492 H HB . THR A 1 58 ? 10.009 7.920 8.285 1.00 0.00 ? ? ? ? ? 58 THR A HB 3 ATOM 5493 H HG1 . THR A 1 58 ? 8.572 9.455 7.603 1.00 0.00 ? ? ? ? ? 58 THR A HG1 3 ATOM 5494 H HG21 . THR A 1 58 ? 9.541 5.711 6.768 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 3 ATOM 5495 H HG22 . THR A 1 58 ? 8.610 6.898 5.823 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 3 ATOM 5496 H HG23 . THR A 1 58 ? 10.349 7.153 6.108 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 3 ATOM 5497 N N . ALA A 1 59 ? 6.304 7.053 10.136 1.00 0.00 ? ? ? ? ? 59 ALA A N 3 ATOM 5498 C CA . ALA A 1 59 ? 5.435 7.750 11.069 1.00 0.00 ? ? ? ? ? 59 ALA A CA 3 ATOM 5499 C C . ALA A 1 59 ? 4.204 6.887 11.354 1.00 0.00 ? ? ? ? ? 59 ALA A C 3 ATOM 5500 O O . ALA A 1 59 ? 3.109 7.185 10.879 1.00 0.00 ? ? ? ? ? 59 ALA A O 3 ATOM 5501 C CB . ALA A 1 59 ? 5.066 9.121 10.497 1.00 0.00 ? ? ? ? ? 59 ALA A CB 3 ATOM 5502 H H . ALA A 1 59 ? 5.937 6.195 9.777 1.00 0.00 ? ? ? ? ? 59 ALA A H 3 ATOM 5503 H HA . ALA A 1 59 ? 5.990 7.894 11.995 1.00 0.00 ? ? ? ? ? 59 ALA A HA 3 ATOM 5504 H HB1 . ALA A 1 59 ? 5.352 9.165 9.446 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 3 ATOM 5505 H HB2 . ALA A 1 59 ? 3.991 9.275 10.588 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 3 ATOM 5506 H HB3 . ALA A 1 59 ? 5.593 9.898 11.050 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 3 ATOM 5507 N N . PRO A 1 60 ? 4.431 5.807 12.148 1.00 0.00 ? ? ? ? ? 60 PRO A N 3 ATOM 5508 C CA . PRO A 1 60 ? 3.354 4.899 12.503 1.00 0.00 ? ? ? ? ? 60 PRO A CA 3 ATOM 5509 C C . PRO A 1 60 ? 2.434 5.523 13.555 1.00 0.00 ? ? ? ? ? 60 PRO A C 3 ATOM 5510 O O . PRO A 1 60 ? 1.307 5.070 13.745 1.00 0.00 ? ? ? ? ? 60 PRO A O 3 ATOM 5511 C CB . PRO A 1 60 ? 4.047 3.638 12.993 1.00 0.00 ? ? ? ? ? 60 PRO A CB 3 ATOM 5512 C CG . PRO A 1 60 ? 5.470 4.050 13.333 1.00 0.00 ? ? ? ? ? 60 PRO A CG 3 ATOM 5513 C CD . PRO A 1 60 ? 5.715 5.423 12.728 1.00 0.00 ? ? ? ? ? 60 PRO A CD 3 ATOM 5514 H HA . PRO A 1 60 ? 2.776 4.719 11.707 1.00 0.00 ? ? ? ? ? 60 PRO A HA 3 ATOM 5515 H HB2 . PRO A 1 60 ? 3.540 3.227 13.866 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 3 ATOM 5516 H HB3 . PRO A 1 60 ? 4.038 2.864 12.225 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 3 ATOM 5517 H HG2 . PRO A 1 60 ? 5.611 4.078 14.413 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 3 ATOM 5518 H HG3 . PRO A 1 60 ? 6.182 3.326 12.937 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 3 ATOM 5519 H HD2 . PRO A 1 60 ? 6.037 6.138 13.486 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 3 ATOM 5520 H HD3 . PRO A 1 60 ? 6.497 5.388 11.971 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 3 ATOM 5521 N N . GLU A 1 61 ? 2.950 6.552 14.209 1.00 0.00 ? ? ? ? ? 61 GLU A N 3 ATOM 5522 C CA . GLU A 1 61 ? 2.190 7.243 15.237 1.00 0.00 ? ? ? ? ? 61 GLU A CA 3 ATOM 5523 C C . GLU A 1 61 ? 1.431 8.426 14.631 1.00 0.00 ? ? ? ? ? 61 GLU A C 3 ATOM 5524 O O . GLU A 1 61 ? 1.054 9.355 15.343 1.00 0.00 ? ? ? ? ? 61 GLU A O 3 ATOM 5525 C CB . GLU A 1 61 ? 3.100 7.702 16.378 1.00 0.00 ? ? ? ? ? 61 GLU A CB 3 ATOM 5526 C CG . GLU A 1 61 ? 4.071 8.785 15.903 1.00 0.00 ? ? ? ? ? 61 GLU A CG 3 ATOM 5527 C CD . GLU A 1 61 ? 5.049 9.171 17.015 1.00 0.00 ? ? ? ? ? 61 GLU A CD 3 ATOM 5528 O OE1 . GLU A 1 61 ? 4.570 9.740 18.019 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 3 ATOM 5529 O OE2 . GLU A 1 61 ? 6.253 8.887 16.836 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 3 ATOM 5530 H H . GLU A 1 61 ? 3.868 6.914 14.048 1.00 0.00 ? ? ? ? ? 61 GLU A H 3 ATOM 5531 H HA . GLU A 1 61 ? 1.483 6.506 15.619 1.00 0.00 ? ? ? ? ? 61 GLU A HA 3 ATOM 5532 H HB2 . GLU A 1 61 ? 2.495 8.085 17.199 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 3 ATOM 5533 H HB3 . GLU A 1 61 ? 3.661 6.851 16.766 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 3 ATOM 5534 H HG2 . GLU A 1 61 ? 4.625 8.427 15.035 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 3 ATOM 5535 H HG3 . GLU A 1 61 ? 3.512 9.664 15.584 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 3 ATOM 5536 N N . LYS A 1 62 ? 1.231 8.352 13.324 1.00 0.00 ? ? ? ? ? 62 LYS A N 3 ATOM 5537 C CA . LYS A 1 62 ? 0.525 9.405 12.614 1.00 0.00 ? ? ? ? ? 62 LYS A CA 3 ATOM 5538 C C . LYS A 1 62 ? -0.468 8.776 11.634 1.00 0.00 ? ? ? ? ? 62 LYS A C 3 ATOM 5539 O O . LYS A 1 62 ? -1.623 9.191 11.563 1.00 0.00 ? ? ? ? ? 62 LYS A O 3 ATOM 5540 C CB . LYS A 1 62 ? 1.516 10.366 11.955 1.00 0.00 ? ? ? ? ? 62 LYS A CB 3 ATOM 5541 C CG . LYS A 1 62 ? 2.289 11.163 13.007 1.00 0.00 ? ? ? ? ? 62 LYS A CG 3 ATOM 5542 C CD . LYS A 1 62 ? 3.579 11.739 12.420 1.00 0.00 ? ? ? ? ? 62 LYS A CD 3 ATOM 5543 C CE . LYS A 1 62 ? 3.274 12.785 11.346 1.00 0.00 ? ? ? ? ? 62 LYS A CE 3 ATOM 5544 N NZ . LYS A 1 62 ? 3.849 14.096 11.721 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 3 ATOM 5545 H H . LYS A 1 62 ? 1.542 7.592 12.752 1.00 0.00 ? ? ? ? ? 62 LYS A H 3 ATOM 5546 H HA . LYS A 1 62 ? -0.036 9.977 13.353 1.00 0.00 ? ? ? ? ? 62 LYS A HA 3 ATOM 5547 H HB2 . LYS A 1 62 ? 2.214 9.804 11.334 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 3 ATOM 5548 H HB3 . LYS A 1 62 ? 0.982 11.049 11.295 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 3 ATOM 5549 H HG2 . LYS A 1 62 ? 1.665 11.973 13.386 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 3 ATOM 5550 H HG3 . LYS A 1 62 ? 2.526 10.520 13.855 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 3 ATOM 5551 H HD2 . LYS A 1 62 ? 4.174 12.191 13.214 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 3 ATOM 5552 H HD3 . LYS A 1 62 ? 4.178 10.936 11.991 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 3 ATOM 5553 H HE2 . LYS A 1 62 ? 3.683 12.462 10.389 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 3 ATOM 5554 H HE3 . LYS A 1 62 ? 2.196 12.878 11.217 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 3 ATOM 5555 H HZ1 . LYS A 1 62 ? 3.706 14.748 10.976 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 3 ATOM 5556 H HZ2 . LYS A 1 62 ? 3.400 14.433 12.549 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 3 ATOM 5557 H HZ3 . LYS A 1 62 ? 4.829 13.994 11.892 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 3 ATOM 5558 N N . TYR A 1 63 ? 0.020 7.786 10.901 1.00 0.00 ? ? ? ? ? 63 TYR A N 3 ATOM 5559 C CA . TYR A 1 63 ? -0.809 7.096 9.928 1.00 0.00 ? ? ? ? ? 63 TYR A CA 3 ATOM 5560 C C . TYR A 1 63 ? -1.275 5.742 10.466 1.00 0.00 ? ? ? ? ? 63 TYR A C 3 ATOM 5561 O O . TYR A 1 63 ? -0.480 4.982 11.017 1.00 0.00 ? ? ? ? ? 63 TYR A O 3 ATOM 5562 C CB . TYR A 1 63 ? 0.080 6.866 8.704 1.00 0.00 ? ? ? ? ? 63 TYR A CB 3 ATOM 5563 C CG . TYR A 1 63 ? 0.848 8.109 8.250 1.00 0.00 ? ? ? ? ? 63 TYR A CG 3 ATOM 5564 C CD1 . TYR A 1 63 ? 2.227 8.125 8.299 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 3 ATOM 5565 C CD2 . TYR A 1 63 ? 0.161 9.215 7.791 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 3 ATOM 5566 C CE1 . TYR A 1 63 ? 2.949 9.295 7.872 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 3 ATOM 5567 C CE2 . TYR A 1 63 ? 0.884 10.385 7.364 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 3 ATOM 5568 C CZ . TYR A 1 63 ? 2.242 10.367 7.425 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 3 ATOM 5569 O OH . TYR A 1 63 ? 2.925 11.472 7.022 1.00 0.00 ? ? ? ? ? 63 TYR A OH 3 ATOM 5570 H H . TYR A 1 63 ? 0.962 7.455 10.965 1.00 0.00 ? ? ? ? ? 63 TYR A H 3 ATOM 5571 H HA . TYR A 1 63 ? -1.681 7.719 9.727 1.00 0.00 ? ? ? ? ? 63 TYR A HA 3 ATOM 5572 H HB2 . TYR A 1 63 ? 0.794 6.074 8.930 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 3 ATOM 5573 H HB3 . TYR A 1 63 ? -0.539 6.513 7.879 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 3 ATOM 5574 H HD1 . TYR A 1 63 ? 2.769 7.252 8.662 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 3 ATOM 5575 H HD2 . TYR A 1 63 ? -0.928 9.203 7.752 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 3 ATOM 5576 H HE1 . TYR A 1 63 ? 4.039 9.321 7.906 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 3 ATOM 5577 H HE2 . TYR A 1 63 ? 0.354 11.265 6.999 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 3 ATOM 5578 H HH . TYR A 1 63 ? 2.579 12.281 7.499 1.00 0.00 ? ? ? ? ? 63 TYR A HH 3 ATOM 5579 N N . ARG A 1 64 ? -2.562 5.482 10.288 1.00 0.00 ? ? ? ? ? 64 ARG A N 3 ATOM 5580 C CA . ARG A 1 64 ? -3.144 4.233 10.749 1.00 0.00 ? ? ? ? ? 64 ARG A CA 3 ATOM 5581 C C . ARG A 1 64 ? -3.122 3.192 9.629 1.00 0.00 ? ? ? ? ? 64 ARG A C 3 ATOM 5582 O O . ARG A 1 64 ? -3.818 3.339 8.625 1.00 0.00 ? ? ? ? ? 64 ARG A O 3 ATOM 5583 C CB . ARG A 1 64 ? -4.586 4.437 11.218 1.00 0.00 ? ? ? ? ? 64 ARG A CB 3 ATOM 5584 C CG . ARG A 1 64 ? -5.024 3.308 12.153 1.00 0.00 ? ? ? ? ? 64 ARG A CG 3 ATOM 5585 C CD . ARG A 1 64 ? -6.067 2.413 11.481 1.00 0.00 ? ? ? ? ? 64 ARG A CD 3 ATOM 5586 N NE . ARG A 1 64 ? -7.392 2.622 12.107 1.00 0.00 ? ? ? ? ? 64 ARG A NE 3 ATOM 5587 C CZ . ARG A 1 64 ? -7.728 2.167 13.322 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 3 ATOM 5588 N NH1 . ARG A 1 64 ? -6.839 1.476 14.049 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 3 ATOM 5589 N NH2 . ARG A 1 64 ? -8.953 2.404 13.810 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 3 ATOM 5590 H H . ARG A 1 64 ? -3.202 6.106 9.840 1.00 0.00 ? ? ? ? ? 64 ARG A H 3 ATOM 5591 H HA . ARG A 1 64 ? -2.515 3.924 11.585 1.00 0.00 ? ? ? ? ? 64 ARG A HA 3 ATOM 5592 H HB2 . ARG A 1 64 ? -4.673 5.394 11.733 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 3 ATOM 5593 H HB3 . ARG A 1 64 ? -5.251 4.478 10.355 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 3 ATOM 5594 H HG2 . ARG A 1 64 ? -4.158 2.711 12.438 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 3 ATOM 5595 H HG3 . ARG A 1 64 ? -5.437 3.729 13.069 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 3 ATOM 5596 H HD2 . ARG A 1 64 ? -6.120 2.639 10.416 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 3 ATOM 5597 H HD3 . ARG A 1 64 ? -5.774 1.367 11.571 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 3 ATOM 5598 H HE . ARG A 1 64 ? -8.079 3.134 11.591 1.00 0.00 ? ? ? ? ? 64 ARG A HE 3 ATOM 5599 H HH11 . ARG A 1 64 ? -5.925 1.299 13.684 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 3 ATOM 5600 H HH12 . ARG A 1 64 ? -7.091 1.137 14.955 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 3 ATOM 5601 H HH21 . ARG A 1 64 ? -9.617 2.920 13.268 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 3 ATOM 5602 H HH22 . ARG A 1 64 ? -9.205 2.065 14.717 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 3 ATOM 5603 N N . VAL A 1 65 ? -2.315 2.162 9.838 1.00 0.00 ? ? ? ? ? 65 VAL A N 3 ATOM 5604 C CA . VAL A 1 65 ? -2.192 1.096 8.857 1.00 0.00 ? ? ? ? ? 65 VAL A CA 3 ATOM 5605 C C . VAL A 1 65 ? -2.689 -0.215 9.471 1.00 0.00 ? ? ? ? ? 65 VAL A C 3 ATOM 5606 O O . VAL A 1 65 ? -2.107 -0.713 10.434 1.00 0.00 ? ? ? ? ? 65 VAL A O 3 ATOM 5607 C CB . VAL A 1 65 ? -0.751 1.012 8.353 1.00 0.00 ? ? ? ? ? 65 VAL A CB 3 ATOM 5608 C CG1 . VAL A 1 65 ? -0.024 2.345 8.545 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 3 ATOM 5609 C CG2 . VAL A 1 65 ? 0.005 -0.128 9.039 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 3 ATOM 5610 H H . VAL A 1 65 ? -1.752 2.049 10.656 1.00 0.00 ? ? ? ? ? 65 VAL A H 3 ATOM 5611 H HA . VAL A 1 65 ? -2.831 1.352 8.012 1.00 0.00 ? ? ? ? ? 65 VAL A HA 3 ATOM 5612 H HB . VAL A 1 65 ? -0.781 0.798 7.285 1.00 0.00 ? ? ? ? ? 65 VAL A HB 3 ATOM 5613 H HG11 . VAL A 1 65 ? -0.483 3.103 7.911 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 3 ATOM 5614 H HG12 . VAL A 1 65 ? -0.096 2.651 9.589 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 3 ATOM 5615 H HG13 . VAL A 1 65 ? 1.025 2.229 8.272 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 3 ATOM 5616 H HG21 . VAL A 1 65 ? -0.443 -1.082 8.758 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 3 ATOM 5617 H HG22 . VAL A 1 65 ? 1.049 -0.112 8.727 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 3 ATOM 5618 H HG23 . VAL A 1 65 ? -0.054 -0.004 10.120 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 3 ATOM 5619 N N . LYS A 1 66 ? -3.759 -0.735 8.889 1.00 0.00 ? ? ? ? ? 66 LYS A N 3 ATOM 5620 C CA . LYS A 1 66 ? -4.340 -1.979 9.367 1.00 0.00 ? ? ? ? ? 66 LYS A CA 3 ATOM 5621 C C . LYS A 1 66 ? -5.037 -2.690 8.206 1.00 0.00 ? ? ? ? ? 66 LYS A C 3 ATOM 5622 O O . LYS A 1 66 ? -5.870 -2.099 7.521 1.00 0.00 ? ? ? ? ? 66 LYS A O 3 ATOM 5623 C CB . LYS A 1 66 ? -5.255 -1.717 10.565 1.00 0.00 ? ? ? ? ? 66 LYS A CB 3 ATOM 5624 C CG . LYS A 1 66 ? -5.508 -3.004 11.353 1.00 0.00 ? ? ? ? ? 66 LYS A CG 3 ATOM 5625 C CD . LYS A 1 66 ? -6.560 -3.873 10.659 1.00 0.00 ? ? ? ? ? 66 LYS A CD 3 ATOM 5626 C CE . LYS A 1 66 ? -7.859 -3.094 10.444 1.00 0.00 ? ? ? ? ? 66 LYS A CE 3 ATOM 5627 N NZ . LYS A 1 66 ? -9.016 -4.016 10.412 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 3 ATOM 5628 H H . LYS A 1 66 ? -4.226 -0.324 8.107 1.00 0.00 ? ? ? ? ? 66 LYS A H 3 ATOM 5629 H HA . LYS A 1 66 ? -3.522 -2.608 9.717 1.00 0.00 ? ? ? ? ? 66 LYS A HA 3 ATOM 5630 H HB2 . LYS A 1 66 ? -4.801 -0.971 11.218 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 3 ATOM 5631 H HB3 . LYS A 1 66 ? -6.203 -1.304 10.221 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 3 ATOM 5632 H HG2 . LYS A 1 66 ? -4.578 -3.563 11.452 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 3 ATOM 5633 H HG3 . LYS A 1 66 ? -5.842 -2.758 12.361 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 3 ATOM 5634 H HD2 . LYS A 1 66 ? -6.176 -4.219 9.699 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 3 ATOM 5635 H HD3 . LYS A 1 66 ? -6.759 -4.760 11.261 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 3 ATOM 5636 H HE2 . LYS A 1 66 ? -7.989 -2.364 11.243 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 3 ATOM 5637 H HE3 . LYS A 1 66 ? -7.805 -2.536 9.509 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 3 ATOM 5638 H HZ1 . LYS A 1 66 ? -9.807 -3.573 10.836 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 3 ATOM 5639 H HZ2 . LYS A 1 66 ? -9.233 -4.247 9.463 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 3 ATOM 5640 H HZ3 . LYS A 1 66 ? -8.792 -4.850 10.915 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 3 ATOM 5641 N N . PRO A 1 67 ? -4.660 -3.983 8.015 1.00 0.00 ? ? ? ? ? 67 PRO A N 3 ATOM 5642 C CA . PRO A 1 67 ? -3.666 -4.607 8.871 1.00 0.00 ? ? ? ? ? 67 PRO A CA 3 ATOM 5643 C C . PRO A 1 67 ? -2.259 -4.111 8.531 1.00 0.00 ? ? ? ? ? 67 PRO A C 3 ATOM 5644 O O . PRO A 1 67 ? -2.007 -3.669 7.411 1.00 0.00 ? ? ? ? ? 67 PRO A O 3 ATOM 5645 C CB . PRO A 1 67 ? -3.838 -6.101 8.650 1.00 0.00 ? ? ? ? ? 67 PRO A CB 3 ATOM 5646 C CG . PRO A 1 67 ? -4.598 -6.244 7.340 1.00 0.00 ? ? ? ? ? 67 PRO A CG 3 ATOM 5647 C CD . PRO A 1 67 ? -5.168 -4.881 6.982 1.00 0.00 ? ? ? ? ? 67 PRO A CD 3 ATOM 5648 H HA . PRO A 1 67 ? -3.822 -4.354 9.826 1.00 0.00 ? ? ? ? ? 67 PRO A HA 3 ATOM 5649 H HB2 . PRO A 1 67 ? -2.872 -6.602 8.597 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 3 ATOM 5650 H HB3 . PRO A 1 67 ? -4.389 -6.557 9.472 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 3 ATOM 5651 H HG2 . PRO A 1 67 ? -3.935 -6.600 6.552 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 3 ATOM 5652 H HG3 . PRO A 1 67 ? -5.397 -6.978 7.441 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 3 ATOM 5653 H HD2 . PRO A 1 67 ? -4.847 -4.566 5.989 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 3 ATOM 5654 H HD3 . PRO A 1 67 ? -6.258 -4.898 6.974 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 3 ATOM 5655 N N . SER A 1 68 ? -1.380 -4.201 9.517 1.00 0.00 ? ? ? ? ? 68 SER A N 3 ATOM 5656 C CA . SER A 1 68 ? -0.005 -3.766 9.336 1.00 0.00 ? ? ? ? ? 68 SER A CA 3 ATOM 5657 C C . SER A 1 68 ? 0.937 -4.969 9.404 1.00 0.00 ? ? ? ? ? 68 SER A C 3 ATOM 5658 O O . SER A 1 68 ? 2.077 -4.896 8.948 1.00 0.00 ? ? ? ? ? 68 SER A O 3 ATOM 5659 C CB . SER A 1 68 ? 0.386 -2.726 10.388 1.00 0.00 ? ? ? ? ? 68 SER A CB 3 ATOM 5660 O OG . SER A 1 68 ? 0.679 -3.324 11.648 1.00 0.00 ? ? ? ? ? 68 SER A OG 3 ATOM 5661 H H . SER A 1 68 ? -1.593 -4.561 10.425 1.00 0.00 ? ? ? ? ? 68 SER A H 3 ATOM 5662 H HA . SER A 1 68 ? 0.026 -3.311 8.347 1.00 0.00 ? ? ? ? ? 68 SER A HA 3 ATOM 5663 H HB2 . SER A 1 68 ? 1.257 -2.169 10.040 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 3 ATOM 5664 H HB3 . SER A 1 68 ? -0.424 -2.007 10.507 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 3 ATOM 5665 H HG . SER A 1 68 ? 1.438 -2.843 12.087 1.00 0.00 ? ? ? ? ? 68 SER A HG 3 ATOM 5666 N N . ASN A 1 69 ? 0.426 -6.050 9.976 1.00 0.00 ? ? ? ? ? 69 ASN A N 3 ATOM 5667 C CA . ASN A 1 69 ? 1.208 -7.267 10.109 1.00 0.00 ? ? ? ? ? 69 ASN A CA 3 ATOM 5668 C C . ASN A 1 69 ? 0.294 -8.479 9.914 1.00 0.00 ? ? ? ? ? 69 ASN A C 3 ATOM 5669 O O . ASN A 1 69 ? -0.415 -8.880 10.835 1.00 0.00 ? ? ? ? ? 69 ASN A O 3 ATOM 5670 C CB . ASN A 1 69 ? 1.837 -7.368 11.500 1.00 0.00 ? ? ? ? ? 69 ASN A CB 3 ATOM 5671 C CG . ASN A 1 69 ? 0.764 -7.357 12.590 1.00 0.00 ? ? ? ? ? 69 ASN A CG 3 ATOM 5672 O OD1 . ASN A 1 69 ? 0.097 -6.364 12.829 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 3 ATOM 5673 N ND2 . ASN A 1 69 ? 0.635 -8.513 13.234 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 3 ATOM 5674 H H . ASN A 1 69 ? -0.502 -6.101 10.344 1.00 0.00 ? ? ? ? ? 69 ASN A H 3 ATOM 5675 H HA . ASN A 1 69 ? 1.978 -7.198 9.341 1.00 0.00 ? ? ? ? ? 69 ASN A HA 3 ATOM 5676 H HB2 . ASN A 1 69 ? 2.424 -8.285 11.572 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 3 ATOM 5677 H HB3 . ASN A 1 69 ? 2.526 -6.537 11.653 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 3 ATOM 5678 H HD21 . ASN A 1 69 ? 1.214 -9.290 12.989 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 3 ATOM 5679 H HD22 . ASN A 1 69 ? -0.041 -8.605 13.965 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 3 ATOM 5680 N N . SER A 1 70 ? 0.342 -9.027 8.709 1.00 0.00 ? ? ? ? ? 70 SER A N 3 ATOM 5681 C CA . SER A 1 70 ? -0.473 -10.185 8.381 1.00 0.00 ? ? ? ? ? 70 SER A CA 3 ATOM 5682 C C . SER A 1 70 ? 0.078 -10.877 7.133 1.00 0.00 ? ? ? ? ? 70 SER A C 3 ATOM 5683 O O . SER A 1 70 ? 1.099 -10.460 6.588 1.00 0.00 ? ? ? ? ? 70 SER A O 3 ATOM 5684 C CB . SER A 1 70 ? -1.935 -9.787 8.166 1.00 0.00 ? ? ? ? ? 70 SER A CB 3 ATOM 5685 O OG . SER A 1 70 ? -2.547 -9.331 9.369 1.00 0.00 ? ? ? ? ? 70 SER A OG 3 ATOM 5686 H H . SER A 1 70 ? 0.921 -8.695 7.965 1.00 0.00 ? ? ? ? ? 70 SER A H 3 ATOM 5687 H HA . SER A 1 70 ? -0.401 -10.843 9.247 1.00 0.00 ? ? ? ? ? 70 SER A HA 3 ATOM 5688 H HB2 . SER A 1 70 ? -1.989 -9.002 7.411 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 3 ATOM 5689 H HB3 . SER A 1 70 ? -2.490 -10.641 7.777 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 3 ATOM 5690 H HG . SER A 1 70 ? -3.309 -8.720 9.155 1.00 0.00 ? ? ? ? ? 70 SER A HG 3 ATOM 5691 N N . SER A 1 71 ? -0.622 -11.922 6.716 1.00 0.00 ? ? ? ? ? 71 SER A N 3 ATOM 5692 C CA . SER A 1 71 ? -0.215 -12.675 5.543 1.00 0.00 ? ? ? ? ? 71 SER A CA 3 ATOM 5693 C C . SER A 1 71 ? -1.365 -12.734 4.535 1.00 0.00 ? ? ? ? ? 71 SER A C 3 ATOM 5694 O O . SER A 1 71 ? -2.526 -12.560 4.901 1.00 0.00 ? ? ? ? ? 71 SER A O 3 ATOM 5695 C CB . SER A 1 71 ? 0.231 -14.088 5.922 1.00 0.00 ? ? ? ? ? 71 SER A CB 3 ATOM 5696 O OG . SER A 1 71 ? -0.447 -15.085 5.162 1.00 0.00 ? ? ? ? ? 71 SER A OG 3 ATOM 5697 H H . SER A 1 71 ? -1.452 -12.254 7.165 1.00 0.00 ? ? ? ? ? 71 SER A H 3 ATOM 5698 H HA . SER A 1 71 ? 0.630 -12.127 5.127 1.00 0.00 ? ? ? ? ? 71 SER A HA 3 ATOM 5699 H HB2 . SER A 1 71 ? 1.306 -14.183 5.768 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 3 ATOM 5700 H HB3 . SER A 1 71 ? 0.046 -14.254 6.984 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 3 ATOM 5701 H HG . SER A 1 71 ? -0.337 -14.903 4.185 1.00 0.00 ? ? ? ? ? 71 SER A HG 3 ATOM 5702 N N . CYS A 1 72 ? -1.001 -12.981 3.284 1.00 0.00 ? ? ? ? ? 72 CYS A N 3 ATOM 5703 C CA . CYS A 1 72 ? -1.988 -13.065 2.221 1.00 0.00 ? ? ? ? ? 72 CYS A CA 3 ATOM 5704 C C . CYS A 1 72 ? -1.849 -14.430 1.544 1.00 0.00 ? ? ? ? ? 72 CYS A C 3 ATOM 5705 O O . CYS A 1 72 ? -0.803 -14.743 0.978 1.00 0.00 ? ? ? ? ? 72 CYS A O 3 ATOM 5706 C CB . CYS A 1 72 ? -1.843 -11.916 1.222 1.00 0.00 ? ? ? ? ? 72 CYS A CB 3 ATOM 5707 S SG . CYS A 1 72 ? -3.047 -12.116 -0.142 1.00 0.00 ? ? ? ? ? 72 CYS A SG 3 ATOM 5708 H H . CYS A 1 72 ? -0.055 -13.121 2.995 1.00 0.00 ? ? ? ? ? 72 CYS A H 3 ATOM 5709 H HA . CYS A 1 72 ? -2.966 -12.965 2.692 1.00 0.00 ? ? ? ? ? 72 CYS A HA 3 ATOM 5710 H HB2 . CYS A 1 72 ? -2.006 -10.963 1.726 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 3 ATOM 5711 H HB3 . CYS A 1 72 ? -0.829 -11.895 0.823 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 3 ATOM 5712 H HG . CYS A 1 72 ? -2.479 -13.196 -0.670 1.00 0.00 ? ? ? ? ? 72 CYS A HG 3 ATOM 5713 N N . ASP A 1 73 ? -2.919 -15.207 1.625 1.00 0.00 ? ? ? ? ? 73 ASP A N 3 ATOM 5714 C CA . ASP A 1 73 ? -2.930 -16.531 1.028 1.00 0.00 ? ? ? ? ? 73 ASP A CA 3 ATOM 5715 C C . ASP A 1 73 ? -2.578 -16.419 -0.457 1.00 0.00 ? ? ? ? ? 73 ASP A C 3 ATOM 5716 O O . ASP A 1 73 ? -2.674 -15.341 -1.042 1.00 0.00 ? ? ? ? ? 73 ASP A O 3 ATOM 5717 C CB . ASP A 1 73 ? -4.314 -17.174 1.137 1.00 0.00 ? ? ? ? ? 73 ASP A CB 3 ATOM 5718 C CG . ASP A 1 73 ? -4.667 -17.718 2.523 1.00 0.00 ? ? ? ? ? 73 ASP A CG 3 ATOM 5719 O OD1 . ASP A 1 73 ? -3.869 -17.465 3.452 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 3 ATOM 5720 O OD2 . ASP A 1 73 ? -5.726 -18.373 2.623 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 3 ATOM 5721 H H . ASP A 1 73 ? -3.767 -14.945 2.088 1.00 0.00 ? ? ? ? ? 73 ASP A H 3 ATOM 5722 H HA . ASP A 1 73 ? -2.193 -17.105 1.589 1.00 0.00 ? ? ? ? ? 73 ASP A HA 3 ATOM 5723 H HB2 . ASP A 1 73 ? -5.064 -16.437 0.851 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 3 ATOM 5724 H HB3 . ASP A 1 73 ? -4.378 -17.990 0.417 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 3 ATOM 5725 N N . PRO A 1 74 ? -2.165 -17.577 -1.039 1.00 0.00 ? ? ? ? ? 74 PRO A N 3 ATOM 5726 C CA . PRO A 1 74 ? -1.798 -17.619 -2.444 1.00 0.00 ? ? ? ? ? 74 PRO A CA 3 ATOM 5727 C C . PRO A 1 74 ? -3.039 -17.571 -3.337 1.00 0.00 ? ? ? ? ? 74 PRO A C 3 ATOM 5728 O O . PRO A 1 74 ? -4.012 -18.282 -3.092 1.00 0.00 ? ? ? ? ? 74 PRO A O 3 ATOM 5729 C CB . PRO A 1 74 ? -1.000 -18.902 -2.604 1.00 0.00 ? ? ? ? ? 74 PRO A CB 3 ATOM 5730 C CG . PRO A 1 74 ? -1.343 -19.760 -1.397 1.00 0.00 ? ? ? ? ? 74 PRO A CG 3 ATOM 5731 C CD . PRO A 1 74 ? -2.039 -18.872 -0.378 1.00 0.00 ? ? ? ? ? 74 PRO A CD 3 ATOM 5732 H HA . PRO A 1 74 ? -1.256 -16.813 -2.686 1.00 0.00 ? ? ? ? ? 74 PRO A HA 3 ATOM 5733 H HB2 . PRO A 1 74 ? -1.261 -19.412 -3.532 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 3 ATOM 5734 H HB3 . PRO A 1 74 ? 0.069 -18.695 -2.645 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 3 ATOM 5735 H HG2 . PRO A 1 74 ? -1.990 -20.587 -1.688 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 3 ATOM 5736 H HG3 . PRO A 1 74 ? -0.440 -20.196 -0.970 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 3 ATOM 5737 H HD2 . PRO A 1 74 ? -3.014 -19.274 -0.103 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 3 ATOM 5738 H HD3 . PRO A 1 74 ? -1.457 -18.793 0.541 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 3 ATOM 5739 N N . GLY A 1 75 ? -2.965 -16.726 -4.355 1.00 0.00 ? ? ? ? ? 75 GLY A N 3 ATOM 5740 C CA . GLY A 1 75 ? -4.071 -16.576 -5.286 1.00 0.00 ? ? ? ? ? 75 GLY A CA 3 ATOM 5741 C C . GLY A 1 75 ? -5.210 -15.771 -4.659 1.00 0.00 ? ? ? ? ? 75 GLY A C 3 ATOM 5742 O O . GLY A 1 75 ? -6.379 -16.003 -4.963 1.00 0.00 ? ? ? ? ? 75 GLY A O 3 ATOM 5743 H H . GLY A 1 75 ? -2.170 -16.151 -4.548 1.00 0.00 ? ? ? ? ? 75 GLY A H 3 ATOM 5744 H HA2 . GLY A 1 75 ? -3.723 -16.078 -6.191 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 3 ATOM 5745 H HA3 . GLY A 1 75 ? -4.436 -17.559 -5.583 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 3 ATOM 5746 N N . ALA A 1 76 ? -4.830 -14.842 -3.794 1.00 0.00 ? ? ? ? ? 76 ALA A N 3 ATOM 5747 C CA . ALA A 1 76 ? -5.805 -14.001 -3.121 1.00 0.00 ? ? ? ? ? 76 ALA A CA 3 ATOM 5748 C C . ALA A 1 76 ? -5.266 -12.572 -3.033 1.00 0.00 ? ? ? ? ? 76 ALA A C 3 ATOM 5749 O O . ALA A 1 76 ? -4.144 -12.301 -3.459 1.00 0.00 ? ? ? ? ? 76 ALA A O 3 ATOM 5750 C CB . ALA A 1 76 ? -6.125 -14.591 -1.746 1.00 0.00 ? ? ? ? ? 76 ALA A CB 3 ATOM 5751 H H . ALA A 1 76 ? -3.877 -14.660 -3.552 1.00 0.00 ? ? ? ? ? 76 ALA A H 3 ATOM 5752 H HA . ALA A 1 76 ? -6.714 -14.001 -3.723 1.00 0.00 ? ? ? ? ? 76 ALA A HA 3 ATOM 5753 H HB1 . ALA A 1 76 ? -6.746 -15.478 -1.866 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 3 ATOM 5754 H HB2 . ALA A 1 76 ? -5.197 -14.861 -1.242 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 3 ATOM 5755 H HB3 . ALA A 1 76 ? -6.660 -13.851 -1.150 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 3 ATOM 5756 N N . SER A 1 77 ? -6.090 -11.697 -2.476 1.00 0.00 ? ? ? ? ? 77 SER A N 3 ATOM 5757 C CA . SER A 1 77 ? -5.709 -10.302 -2.326 1.00 0.00 ? ? ? ? ? 77 SER A CA 3 ATOM 5758 C C . SER A 1 77 ? -6.157 -9.782 -0.959 1.00 0.00 ? ? ? ? ? 77 SER A C 3 ATOM 5759 O O . SER A 1 77 ? -7.269 -10.066 -0.516 1.00 0.00 ? ? ? ? ? 77 SER A O 3 ATOM 5760 C CB . SER A 1 77 ? -6.308 -9.445 -3.442 1.00 0.00 ? ? ? ? ? 77 SER A CB 3 ATOM 5761 O OG . SER A 1 77 ? -7.598 -9.905 -3.836 1.00 0.00 ? ? ? ? ? 77 SER A OG 3 ATOM 5762 H H . SER A 1 77 ? -7.000 -11.926 -2.132 1.00 0.00 ? ? ? ? ? 77 SER A H 3 ATOM 5763 H HA . SER A 1 77 ? -4.622 -10.290 -2.403 1.00 0.00 ? ? ? ? ? 77 SER A HA 3 ATOM 5764 H HB2 . SER A 1 77 ? -6.380 -8.410 -3.106 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 3 ATOM 5765 H HB3 . SER A 1 77 ? -5.641 -9.454 -4.304 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 3 ATOM 5766 H HG . SER A 1 77 ? -7.572 -10.891 -4.004 1.00 0.00 ? ? ? ? ? 77 SER A HG 3 ATOM 5767 N N . ILE A 1 78 ? -5.269 -9.029 -0.327 1.00 0.00 ? ? ? ? ? 78 ILE A N 3 ATOM 5768 C CA . ILE A 1 78 ? -5.559 -8.466 0.980 1.00 0.00 ? ? ? ? ? 78 ILE A CA 3 ATOM 5769 C C . ILE A 1 78 ? -5.853 -6.972 0.834 1.00 0.00 ? ? ? ? ? 78 ILE A C 3 ATOM 5770 O O . ILE A 1 78 ? -5.625 -6.392 -0.226 1.00 0.00 ? ? ? ? ? 78 ILE A O 3 ATOM 5771 C CB . ILE A 1 78 ? -4.425 -8.777 1.960 1.00 0.00 ? ? ? ? ? 78 ILE A CB 3 ATOM 5772 C CG1 . ILE A 1 78 ? -4.928 -8.750 3.405 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 3 ATOM 5773 C CG2 . ILE A 1 78 ? -3.242 -7.831 1.748 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 3 ATOM 5774 C CD1 . ILE A 1 78 ? -4.417 -9.963 4.186 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 3 ATOM 5775 H H . ILE A 1 78 ? -4.366 -8.802 -0.694 1.00 0.00 ? ? ? ? ? 78 ILE A H 3 ATOM 5776 H HA . ILE A 1 78 ? -6.455 -8.960 1.357 1.00 0.00 ? ? ? ? ? 78 ILE A HA 3 ATOM 5777 H HB . ILE A 1 78 ? -4.069 -9.787 1.762 1.00 0.00 ? ? ? ? ? 78 ILE A HB 3 ATOM 5778 H HG12 . ILE A 1 78 ? -4.595 -7.834 3.893 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 3 ATOM 5779 H HG13 . ILE A 1 78 ? -6.017 -8.739 3.415 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 3 ATOM 5780 H HG21 . ILE A 1 78 ? -2.312 -8.397 1.790 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 3 ATOM 5781 H HG22 . ILE A 1 78 ? -3.331 -7.351 0.773 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 3 ATOM 5782 H HG23 . ILE A 1 78 ? -3.240 -7.070 2.528 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 3 ATOM 5783 H HD11 . ILE A 1 78 ? -5.253 -10.621 4.422 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 3 ATOM 5784 H HD12 . ILE A 1 78 ? -3.689 -10.504 3.581 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 3 ATOM 5785 H HD13 . ILE A 1 78 ? -3.945 -9.629 5.110 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 3 ATOM 5786 N N . ASP A 1 79 ? -6.355 -6.392 1.914 1.00 0.00 ? ? ? ? ? 79 ASP A N 3 ATOM 5787 C CA . ASP A 1 79 ? -6.683 -4.976 1.920 1.00 0.00 ? ? ? ? ? 79 ASP A CA 3 ATOM 5788 C C . ASP A 1 79 ? -6.003 -4.304 3.113 1.00 0.00 ? ? ? ? ? 79 ASP A C 3 ATOM 5789 O O . ASP A 1 79 ? -6.208 -4.707 4.257 1.00 0.00 ? ? ? ? ? 79 ASP A O 3 ATOM 5790 C CB . ASP A 1 79 ? -8.192 -4.761 2.053 1.00 0.00 ? ? ? ? ? 79 ASP A CB 3 ATOM 5791 C CG . ASP A 1 79 ? -8.728 -4.806 3.485 1.00 0.00 ? ? ? ? ? 79 ASP A CG 3 ATOM 5792 O OD1 . ASP A 1 79 ? -8.501 -5.844 4.144 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 3 ATOM 5793 O OD2 . ASP A 1 79 ? -9.352 -3.802 3.890 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 3 ATOM 5794 H H . ASP A 1 79 ? -6.538 -6.871 2.773 1.00 0.00 ? ? ? ? ? 79 ASP A H 3 ATOM 5795 H HA . ASP A 1 79 ? -6.322 -4.595 0.964 1.00 0.00 ? ? ? ? ? 79 ASP A HA 3 ATOM 5796 H HB2 . ASP A 1 79 ? -8.446 -3.795 1.616 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 3 ATOM 5797 H HB3 . ASP A 1 79 ? -8.706 -5.522 1.465 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 3 ATOM 5798 N N . ILE A 1 80 ? -5.206 -3.291 2.806 1.00 0.00 ? ? ? ? ? 80 ILE A N 3 ATOM 5799 C CA . ILE A 1 80 ? -4.494 -2.558 3.839 1.00 0.00 ? ? ? ? ? 80 ILE A CA 3 ATOM 5800 C C . ILE A 1 80 ? -4.944 -1.096 3.825 1.00 0.00 ? ? ? ? ? 80 ILE A C 3 ATOM 5801 O O . ILE A 1 80 ? -4.569 -0.336 2.933 1.00 0.00 ? ? ? ? ? 80 ILE A O 3 ATOM 5802 C CB . ILE A 1 80 ? -2.983 -2.738 3.679 1.00 0.00 ? ? ? ? ? 80 ILE A CB 3 ATOM 5803 C CG1 . ILE A 1 80 ? -2.644 -4.166 3.244 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 3 ATOM 5804 C CG2 . ILE A 1 80 ? -2.244 -2.337 4.957 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 3 ATOM 5805 C CD1 . ILE A 1 80 ? -3.029 -5.175 4.328 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 3 ATOM 5806 H H . ILE A 1 80 ? -5.045 -2.969 1.873 1.00 0.00 ? ? ? ? ? 80 ILE A H 3 ATOM 5807 H HA . ILE A 1 80 ? -4.771 -2.995 4.799 1.00 0.00 ? ? ? ? ? 80 ILE A HA 3 ATOM 5808 H HB . ILE A 1 80 ? -2.642 -2.071 2.887 1.00 0.00 ? ? ? ? ? 80 ILE A HB 3 ATOM 5809 H HG12 . ILE A 1 80 ? -3.169 -4.402 2.319 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 3 ATOM 5810 H HG13 . ILE A 1 80 ? -1.577 -4.242 3.034 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 3 ATOM 5811 H HG21 . ILE A 1 80 ? -2.968 -2.126 5.744 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 3 ATOM 5812 H HG22 . ILE A 1 80 ? -1.593 -3.153 5.271 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 3 ATOM 5813 H HG23 . ILE A 1 80 ? -1.646 -1.447 4.766 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 3 ATOM 5814 H HD11 . ILE A 1 80 ? -2.721 -4.797 5.303 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 3 ATOM 5815 H HD12 . ILE A 1 80 ? -4.110 -5.321 4.321 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 3 ATOM 5816 H HD13 . ILE A 1 80 ? -2.533 -6.125 4.133 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 3 ATOM 5817 N N . ILE A 1 81 ? -5.742 -0.746 4.823 1.00 0.00 ? ? ? ? ? 81 ILE A N 3 ATOM 5818 C CA . ILE A 1 81 ? -6.248 0.612 4.936 1.00 0.00 ? ? ? ? ? 81 ILE A CA 3 ATOM 5819 C C . ILE A 1 81 ? -5.158 1.509 5.526 1.00 0.00 ? ? ? ? ? 81 ILE A C 3 ATOM 5820 O O . ILE A 1 81 ? -4.418 1.091 6.415 1.00 0.00 ? ? ? ? ? 81 ILE A O 3 ATOM 5821 C CB . ILE A 1 81 ? -7.557 0.632 5.727 1.00 0.00 ? ? ? ? ? 81 ILE A CB 3 ATOM 5822 C CG1 . ILE A 1 81 ? -8.728 0.165 4.862 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 3 ATOM 5823 C CG2 . ILE A 1 81 ? -7.808 2.013 6.336 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 3 ATOM 5824 C CD1 . ILE A 1 81 ? -8.783 -1.363 4.790 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 3 ATOM 5825 H H . ILE A 1 81 ? -6.043 -1.370 5.544 1.00 0.00 ? ? ? ? ? 81 ILE A H 3 ATOM 5826 H HA . ILE A 1 81 ? -6.475 0.961 3.929 1.00 0.00 ? ? ? ? ? 81 ILE A HA 3 ATOM 5827 H HB . ILE A 1 81 ? -7.467 -0.073 6.554 1.00 0.00 ? ? ? ? ? 81 ILE A HB 3 ATOM 5828 H HG12 . ILE A 1 81 ? -9.663 0.547 5.272 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 3 ATOM 5829 H HG13 . ILE A 1 81 ? -8.630 0.576 3.857 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 3 ATOM 5830 H HG21 . ILE A 1 81 ? -7.384 2.050 7.340 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 3 ATOM 5831 H HG22 . ILE A 1 81 ? -7.338 2.775 5.714 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 3 ATOM 5832 H HG23 . ILE A 1 81 ? -8.881 2.197 6.388 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 3 ATOM 5833 H HD11 . ILE A 1 81 ? -9.710 -1.715 5.242 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 3 ATOM 5834 H HD12 . ILE A 1 81 ? -8.744 -1.679 3.748 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 3 ATOM 5835 H HD13 . ILE A 1 81 ? -7.934 -1.782 5.329 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 3 ATOM 5836 N N . VAL A 1 82 ? -5.094 2.727 5.008 1.00 0.00 ? ? ? ? ? 82 VAL A N 3 ATOM 5837 C CA . VAL A 1 82 ? -4.108 3.687 5.472 1.00 0.00 ? ? ? ? ? 82 VAL A CA 3 ATOM 5838 C C . VAL A 1 82 ? -4.771 5.056 5.634 1.00 0.00 ? ? ? ? ? 82 VAL A C 3 ATOM 5839 O O . VAL A 1 82 ? -4.945 5.785 4.658 1.00 0.00 ? ? ? ? ? 82 VAL A O 3 ATOM 5840 C CB . VAL A 1 82 ? -2.911 3.711 4.518 1.00 0.00 ? ? ? ? ? 82 VAL A CB 3 ATOM 5841 C CG1 . VAL A 1 82 ? -1.892 4.770 4.944 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 3 ATOM 5842 C CG2 . VAL A 1 82 ? -2.260 2.331 4.421 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 3 ATOM 5843 H H . VAL A 1 82 ? -5.700 3.059 4.285 1.00 0.00 ? ? ? ? ? 82 VAL A H 3 ATOM 5844 H HA . VAL A 1 82 ? -3.755 3.351 6.447 1.00 0.00 ? ? ? ? ? 82 VAL A HA 3 ATOM 5845 H HB . VAL A 1 82 ? -3.279 3.979 3.528 1.00 0.00 ? ? ? ? ? 82 VAL A HB 3 ATOM 5846 H HG11 . VAL A 1 82 ? -1.255 5.022 4.096 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 3 ATOM 5847 H HG12 . VAL A 1 82 ? -2.417 5.664 5.282 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 3 ATOM 5848 H HG13 . VAL A 1 82 ? -1.279 4.379 5.756 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 3 ATOM 5849 H HG21 . VAL A 1 82 ? -2.846 1.698 3.754 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 3 ATOM 5850 H HG22 . VAL A 1 82 ? -1.248 2.433 4.028 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 3 ATOM 5851 H HG23 . VAL A 1 82 ? -2.220 1.877 5.411 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 3 ATOM 5852 N N . SER A 1 83 ? -5.124 5.364 6.873 1.00 0.00 ? ? ? ? ? 83 SER A N 3 ATOM 5853 C CA . SER A 1 83 ? -5.765 6.633 7.175 1.00 0.00 ? ? ? ? ? 83 SER A CA 3 ATOM 5854 C C . SER A 1 83 ? -4.821 7.514 7.997 1.00 0.00 ? ? ? ? ? 83 SER A C 3 ATOM 5855 O O . SER A 1 83 ? -4.406 7.134 9.090 1.00 0.00 ? ? ? ? ? 83 SER A O 3 ATOM 5856 C CB . SER A 1 83 ? -7.081 6.420 7.926 1.00 0.00 ? ? ? ? ? 83 SER A CB 3 ATOM 5857 O OG . SER A 1 83 ? -7.074 7.052 9.204 1.00 0.00 ? ? ? ? ? 83 SER A OG 3 ATOM 5858 H H . SER A 1 83 ? -4.979 4.766 7.661 1.00 0.00 ? ? ? ? ? 83 SER A H 3 ATOM 5859 H HA . SER A 1 83 ? -5.969 7.091 6.207 1.00 0.00 ? ? ? ? ? 83 SER A HA 3 ATOM 5860 H HB2 . SER A 1 83 ? -7.905 6.814 7.332 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 3 ATOM 5861 H HB3 . SER A 1 83 ? -7.259 5.352 8.050 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 3 ATOM 5862 H HG . SER A 1 83 ? -7.638 6.532 9.845 1.00 0.00 ? ? ? ? ? 83 SER A HG 3 ATOM 5863 N N . PRO A 1 84 ? -4.501 8.704 7.423 1.00 0.00 ? ? ? ? ? 84 PRO A N 3 ATOM 5864 C CA . PRO A 1 84 ? -3.614 9.642 8.090 1.00 0.00 ? ? ? ? ? 84 PRO A CA 3 ATOM 5865 C C . PRO A 1 84 ? -4.330 10.350 9.242 1.00 0.00 ? ? ? ? ? 84 PRO A C 3 ATOM 5866 O O . PRO A 1 84 ? -5.558 10.344 9.311 1.00 0.00 ? ? ? ? ? 84 PRO A O 3 ATOM 5867 C CB . PRO A 1 84 ? -3.157 10.596 6.998 1.00 0.00 ? ? ? ? ? 84 PRO A CB 3 ATOM 5868 C CG . PRO A 1 84 ? -4.160 10.445 5.866 1.00 0.00 ? ? ? ? ? 84 PRO A CG 3 ATOM 5869 C CD . PRO A 1 84 ? -4.973 9.188 6.129 1.00 0.00 ? ? ? ? ? 84 PRO A CD 3 ATOM 5870 H HA . PRO A 1 84 ? -2.844 9.157 8.504 1.00 0.00 ? ? ? ? ? 84 PRO A HA 3 ATOM 5871 H HB2 . PRO A 1 84 ? -3.131 11.623 7.363 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 3 ATOM 5872 H HB3 . PRO A 1 84 ? -2.149 10.352 6.663 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 3 ATOM 5873 H HG2 . PRO A 1 84 ? -4.811 11.317 5.814 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 3 ATOM 5874 H HG3 . PRO A 1 84 ? -3.645 10.373 4.908 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 3 ATOM 5875 H HD2 . PRO A 1 84 ? -6.041 9.405 6.153 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 3 ATOM 5876 H HD3 . PRO A 1 84 ? -4.817 8.445 5.347 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 3 ATOM 5877 N N . HIS A 1 85 ? -3.532 10.943 10.117 1.00 0.00 ? ? ? ? ? 85 HIS A N 3 ATOM 5878 C CA . HIS A 1 85 ? -4.074 11.654 11.263 1.00 0.00 ? ? ? ? ? 85 HIS A CA 3 ATOM 5879 C C . HIS A 1 85 ? -5.074 12.709 10.785 1.00 0.00 ? ? ? ? ? 85 HIS A C 3 ATOM 5880 O O . HIS A 1 85 ? -5.096 13.061 9.607 1.00 0.00 ? ? ? ? ? 85 HIS A O 3 ATOM 5881 C CB . HIS A 1 85 ? -2.951 12.245 12.117 1.00 0.00 ? ? ? ? ? 85 HIS A CB 3 ATOM 5882 C CG . HIS A 1 85 ? -3.139 12.046 13.602 1.00 0.00 ? ? ? ? ? 85 HIS A CG 3 ATOM 5883 N ND1 . HIS A 1 85 ? -4.040 12.784 14.349 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 3 ATOM 5884 C CD2 . HIS A 1 85 ? -2.534 11.185 14.469 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 3 ATOM 5885 C CE1 . HIS A 1 85 ? -3.971 12.378 15.608 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 3 ATOM 5886 N NE2 . HIS A 1 85 ? -3.036 11.387 15.681 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 3 ATOM 5887 H H . HIS A 1 85 ? -2.534 10.943 10.054 1.00 0.00 ? ? ? ? ? 85 HIS A H 3 ATOM 5888 H HA . HIS A 1 85 ? -4.599 10.916 11.869 1.00 0.00 ? ? ? ? ? 85 HIS A HA 3 ATOM 5889 H HB2 . HIS A 1 85 ? -2.005 11.795 11.817 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 3 ATOM 5890 H HB3 . HIS A 1 85 ? -2.875 13.313 11.910 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 3 ATOM 5891 H HD1 . HIS A 1 85 ? -4.641 13.503 13.998 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 3 ATOM 5892 H HD2 . HIS A 1 85 ? -1.767 10.454 14.211 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 3 ATOM 5893 H HE1 . HIS A 1 85 ? -4.558 12.767 16.440 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 3 ATOM 5894 N N . GLY A 1 86 ? -5.878 13.184 11.725 1.00 0.00 ? ? ? ? ? 86 GLY A N 3 ATOM 5895 C CA . GLY A 1 86 ? -6.878 14.192 11.415 1.00 0.00 ? ? ? ? ? 86 GLY A CA 3 ATOM 5896 C C . GLY A 1 86 ? -6.362 15.595 11.742 1.00 0.00 ? ? ? ? ? 86 GLY A C 3 ATOM 5897 O O . GLY A 1 86 ? -6.712 16.164 12.774 1.00 0.00 ? ? ? ? ? 86 GLY A O 3 ATOM 5898 H H . GLY A 1 86 ? -5.854 12.892 12.681 1.00 0.00 ? ? ? ? ? 86 GLY A H 3 ATOM 5899 H HA2 . GLY A 1 86 ? -7.143 14.134 10.360 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 3 ATOM 5900 H HA3 . GLY A 1 86 ? -7.787 13.993 11.983 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 3 ATOM 5901 N N . GLY A 1 87 ? -5.539 16.112 10.842 1.00 0.00 ? ? ? ? ? 87 GLY A N 3 ATOM 5902 C CA . GLY A 1 87 ? -4.971 17.437 11.021 1.00 0.00 ? ? ? ? ? 87 GLY A CA 3 ATOM 5903 C C . GLY A 1 87 ? -3.664 17.584 10.239 1.00 0.00 ? ? ? ? ? 87 GLY A C 3 ATOM 5904 O O . GLY A 1 87 ? -3.609 18.309 9.246 1.00 0.00 ? ? ? ? ? 87 GLY A O 3 ATOM 5905 H H . GLY A 1 87 ? -5.259 15.642 10.004 1.00 0.00 ? ? ? ? ? 87 GLY A H 3 ATOM 5906 H HA2 . GLY A 1 87 ? -5.685 18.190 10.688 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 3 ATOM 5907 H HA3 . GLY A 1 87 ? -4.788 17.618 12.080 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 3 ATOM 5908 N N . LEU A 1 88 ? -2.645 16.886 10.716 1.00 0.00 ? ? ? ? ? 88 LEU A N 3 ATOM 5909 C CA . LEU A 1 88 ? -1.342 16.929 10.074 1.00 0.00 ? ? ? ? ? 88 LEU A CA 3 ATOM 5910 C C . LEU A 1 88 ? -1.450 16.334 8.669 1.00 0.00 ? ? ? ? ? 88 LEU A C 3 ATOM 5911 O O . LEU A 1 88 ? -0.695 16.707 7.773 1.00 0.00 ? ? ? ? ? 88 LEU A O 3 ATOM 5912 C CB . LEU A 1 88 ? -0.289 16.249 10.951 1.00 0.00 ? ? ? ? ? 88 LEU A CB 3 ATOM 5913 C CG . LEU A 1 88 ? -0.616 14.827 11.410 1.00 0.00 ? ? ? ? ? 88 LEU A CG 3 ATOM 5914 C CD1 . LEU A 1 88 ? -0.676 13.867 10.220 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 3 ATOM 5915 C CD2 . LEU A 1 88 ? 0.373 14.354 12.478 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 3 ATOM 5916 H H . LEU A 1 88 ? -2.698 16.299 11.524 1.00 0.00 ? ? ? ? ? 88 LEU A H 3 ATOM 5917 H HA . LEU A 1 88 ? -1.057 17.978 9.984 1.00 0.00 ? ? ? ? ? 88 LEU A HA 3 ATOM 5918 H HB2 . LEU A 1 88 ? 0.652 16.225 10.402 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 3 ATOM 5919 H HB3 . LEU A 1 88 ? -0.127 16.867 11.835 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 3 ATOM 5920 H HG . LEU A 1 88 ? -1.605 14.834 11.868 1.00 0.00 ? ? ? ? ? 88 LEU A HG 3 ATOM 5921 H HD11 . LEU A 1 88 ? -0.266 12.900 10.512 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 3 ATOM 5922 H HD12 . LEU A 1 88 ? -1.713 13.742 9.906 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 3 ATOM 5923 H HD13 . LEU A 1 88 ? -0.093 14.275 9.395 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 3 ATOM 5924 H HD21 . LEU A 1 88 ? 0.587 13.296 12.332 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 3 ATOM 5925 H HD22 . LEU A 1 88 ? 1.296 14.927 12.397 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 3 ATOM 5926 H HD23 . LEU A 1 88 ? -0.062 14.503 13.467 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 3 ATOM 5927 N N . THR A 1 89 ? -2.395 15.417 8.521 1.00 0.00 ? ? ? ? ? 89 THR A N 3 ATOM 5928 C CA . THR A 1 89 ? -2.612 14.765 7.241 1.00 0.00 ? ? ? ? ? 89 THR A CA 3 ATOM 5929 C C . THR A 1 89 ? -1.279 14.315 6.639 1.00 0.00 ? ? ? ? ? 89 THR A C 3 ATOM 5930 O O . THR A 1 89 ? -0.230 14.464 7.263 1.00 0.00 ? ? ? ? ? 89 THR A O 3 ATOM 5931 C CB . THR A 1 89 ? -3.388 15.732 6.344 1.00 0.00 ? ? ? ? ? 89 THR A CB 3 ATOM 5932 O OG1 . THR A 1 89 ? -3.350 15.119 5.058 1.00 0.00 ? ? ? ? ? 89 THR A OG1 3 ATOM 5933 C CG2 . THR A 1 89 ? -2.657 17.061 6.145 1.00 0.00 ? ? ? ? ? 89 THR A CG2 3 ATOM 5934 H H . THR A 1 89 ? -3.005 15.118 9.255 1.00 0.00 ? ? ? ? ? 89 THR A H 3 ATOM 5935 H HA . THR A 1 89 ? -3.206 13.867 7.408 1.00 0.00 ? ? ? ? ? 89 THR A HA 3 ATOM 5936 H HB . THR A 1 89 ? -4.395 15.895 6.727 1.00 0.00 ? ? ? ? ? 89 THR A HB 3 ATOM 5937 H HG1 . THR A 1 89 ? -4.141 15.407 4.518 1.00 0.00 ? ? ? ? ? 89 THR A HG1 3 ATOM 5938 H HG21 . THR A 1 89 ? -1.639 16.869 5.808 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 3 ATOM 5939 H HG22 . THR A 1 89 ? -3.181 17.656 5.397 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 3 ATOM 5940 H HG23 . THR A 1 89 ? -2.631 17.606 7.089 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 3 ATOM 5941 N N . VAL A 1 90 ? -1.364 13.774 5.432 1.00 0.00 ? ? ? ? ? 90 VAL A N 3 ATOM 5942 C CA . VAL A 1 90 ? -0.177 13.301 4.739 1.00 0.00 ? ? ? ? ? 90 VAL A CA 3 ATOM 5943 C C . VAL A 1 90 ? 0.605 14.501 4.201 1.00 0.00 ? ? ? ? ? 90 VAL A C 3 ATOM 5944 O O . VAL A 1 90 ? 0.068 15.307 3.443 1.00 0.00 ? ? ? ? ? 90 VAL A O 3 ATOM 5945 C CB . VAL A 1 90 ? -0.572 12.305 3.647 1.00 0.00 ? ? ? ? ? 90 VAL A CB 3 ATOM 5946 C CG1 . VAL A 1 90 ? -1.711 12.857 2.787 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 3 ATOM 5947 C CG2 . VAL A 1 90 ? 0.635 11.931 2.784 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 3 ATOM 5948 H H . VAL A 1 90 ? -2.221 13.656 4.931 1.00 0.00 ? ? ? ? ? 90 VAL A H 3 ATOM 5949 H HA . VAL A 1 90 ? 0.442 12.776 5.467 1.00 0.00 ? ? ? ? ? 90 VAL A HA 3 ATOM 5950 H HB . VAL A 1 90 ? -0.929 11.398 4.134 1.00 0.00 ? ? ? ? ? 90 VAL A HB 3 ATOM 5951 H HG11 . VAL A 1 90 ? -1.585 13.933 2.664 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 3 ATOM 5952 H HG12 . VAL A 1 90 ? -1.694 12.376 1.809 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 3 ATOM 5953 H HG13 . VAL A 1 90 ? -2.664 12.656 3.275 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 3 ATOM 5954 H HG21 . VAL A 1 90 ? 0.298 11.669 1.782 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 3 ATOM 5955 H HG22 . VAL A 1 90 ? 1.318 12.780 2.727 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 3 ATOM 5956 H HG23 . VAL A 1 90 ? 1.151 11.080 3.229 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 3 ATOM 5957 N N . SER A 1 91 ? 1.862 14.580 4.614 1.00 0.00 ? ? ? ? ? 91 SER A N 3 ATOM 5958 C CA . SER A 1 91 ? 2.723 15.668 4.182 1.00 0.00 ? ? ? ? ? 91 SER A CA 3 ATOM 5959 C C . SER A 1 91 ? 2.979 15.568 2.677 1.00 0.00 ? ? ? ? ? 91 SER A C 3 ATOM 5960 O O . SER A 1 91 ? 2.270 16.182 1.881 1.00 0.00 ? ? ? ? ? 91 SER A O 3 ATOM 5961 C CB . SER A 1 91 ? 4.048 15.657 4.947 1.00 0.00 ? ? ? ? ? 91 SER A CB 3 ATOM 5962 O OG . SER A 1 91 ? 3.879 16.029 6.313 1.00 0.00 ? ? ? ? ? 91 SER A OG 3 ATOM 5963 H H . SER A 1 91 ? 2.291 13.921 5.231 1.00 0.00 ? ? ? ? ? 91 SER A H 3 ATOM 5964 H HA . SER A 1 91 ? 2.176 16.581 4.418 1.00 0.00 ? ? ? ? ? 91 SER A HA 3 ATOM 5965 H HB2 . SER A 1 91 ? 4.489 14.662 4.894 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 3 ATOM 5966 H HB3 . SER A 1 91 ? 4.748 16.342 4.469 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 3 ATOM 5967 H HG . SER A 1 91 ? 2.913 16.201 6.503 1.00 0.00 ? ? ? ? ? 91 SER A HG 3 ATOM 5968 N N . ALA A 1 92 ? 3.993 14.788 2.332 1.00 0.00 ? ? ? ? ? 92 ALA A N 3 ATOM 5969 C CA . ALA A 1 92 ? 4.350 14.600 0.936 1.00 0.00 ? ? ? ? ? 92 ALA A CA 3 ATOM 5970 C C . ALA A 1 92 ? 5.575 13.687 0.847 1.00 0.00 ? ? ? ? ? 92 ALA A C 3 ATOM 5971 O O . ALA A 1 92 ? 5.660 12.841 -0.041 1.00 0.00 ? ? ? ? ? 92 ALA A O 3 ATOM 5972 C CB . ALA A 1 92 ? 4.589 15.962 0.282 1.00 0.00 ? ? ? ? ? 92 ALA A CB 3 ATOM 5973 H H . ALA A 1 92 ? 4.564 14.292 2.985 1.00 0.00 ? ? ? ? ? 92 ALA A H 3 ATOM 5974 H HA . ALA A 1 92 ? 3.509 14.114 0.441 1.00 0.00 ? ? ? ? ? 92 ALA A HA 3 ATOM 5975 H HB1 . ALA A 1 92 ? 4.534 16.744 1.039 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 3 ATOM 5976 H HB2 . ALA A 1 92 ? 5.575 15.974 -0.182 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 3 ATOM 5977 H HB3 . ALA A 1 92 ? 3.828 16.138 -0.478 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 3 ATOM 5978 N N . GLN A 1 93 ? 6.494 13.891 1.779 1.00 0.00 ? ? ? ? ? 93 GLN A N 3 ATOM 5979 C CA . GLN A 1 93 ? 7.711 13.097 1.817 1.00 0.00 ? ? ? ? ? 93 GLN A CA 3 ATOM 5980 C C . GLN A 1 93 ? 7.452 11.761 2.516 1.00 0.00 ? ? ? ? ? 93 GLN A C 3 ATOM 5981 O O . GLN A 1 93 ? 8.309 10.879 2.515 1.00 0.00 ? ? ? ? ? 93 GLN A O 3 ATOM 5982 C CB . GLN A 1 93 ? 8.844 13.863 2.502 1.00 0.00 ? ? ? ? ? 93 GLN A CB 3 ATOM 5983 C CG . GLN A 1 93 ? 9.095 15.205 1.811 1.00 0.00 ? ? ? ? ? 93 GLN A CG 3 ATOM 5984 C CD . GLN A 1 93 ? 10.530 15.683 2.044 1.00 0.00 ? ? ? ? ? 93 GLN A CD 3 ATOM 5985 O OE1 . GLN A 1 93 ? 11.135 15.433 3.073 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 3 ATOM 5986 N NE2 . GLN A 1 93 ? 11.038 16.382 1.033 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 3 ATOM 5987 H H . GLN A 1 93 ? 6.418 14.581 2.499 1.00 0.00 ? ? ? ? ? 93 GLN A H 3 ATOM 5988 H HA . GLN A 1 93 ? 7.976 12.924 0.774 1.00 0.00 ? ? ? ? ? 93 GLN A HA 3 ATOM 5989 H HB2 . GLN A 1 93 ? 8.594 14.031 3.549 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 3 ATOM 5990 H HB3 . GLN A 1 93 ? 9.755 13.265 2.484 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 3 ATOM 5991 H HG2 . GLN A 1 93 ? 8.910 15.108 0.741 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 3 ATOM 5992 H HG3 . GLN A 1 93 ? 8.394 15.950 2.189 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 3 ATOM 5993 H HE21 . GLN A 1 93 ? 10.488 16.552 0.216 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 3 ATOM 5994 H HE22 . GLN A 1 93 ? 11.971 16.738 1.091 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 3 ATOM 5995 N N . ASP A 1 94 ? 6.265 11.654 3.097 1.00 0.00 ? ? ? ? ? 94 ASP A N 3 ATOM 5996 C CA . ASP A 1 94 ? 5.883 10.440 3.799 1.00 0.00 ? ? ? ? ? 94 ASP A CA 3 ATOM 5997 C C . ASP A 1 94 ? 6.045 9.242 2.861 1.00 0.00 ? ? ? ? ? 94 ASP A C 3 ATOM 5998 O O . ASP A 1 94 ? 5.743 9.334 1.672 1.00 0.00 ? ? ? ? ? 94 ASP A O 3 ATOM 5999 C CB . ASP A 1 94 ? 4.420 10.499 4.242 1.00 0.00 ? ? ? ? ? 94 ASP A CB 3 ATOM 6000 C CG . ASP A 1 94 ? 3.933 11.880 4.686 1.00 0.00 ? ? ? ? ? 94 ASP A CG 3 ATOM 6001 O OD1 . ASP A 1 94 ? 4.692 12.536 5.432 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 3 ATOM 6002 O OD2 . ASP A 1 94 ? 2.813 12.248 4.271 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 3 ATOM 6003 H H . ASP A 1 94 ? 5.574 12.376 3.094 1.00 0.00 ? ? ? ? ? 94 ASP A H 3 ATOM 6004 H HA . ASP A 1 94 ? 6.546 10.387 4.662 1.00 0.00 ? ? ? ? ? 94 ASP A HA 3 ATOM 6005 H HB2 . ASP A 1 94 ? 3.792 10.157 3.419 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 3 ATOM 6006 H HB3 . ASP A 1 94 ? 4.277 9.798 5.065 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 3 ATOM 6007 N N . ARG A 1 95 ? 6.521 8.145 3.432 1.00 0.00 ? ? ? ? ? 95 ARG A N 3 ATOM 6008 C CA . ARG A 1 95 ? 6.727 6.930 2.662 1.00 0.00 ? ? ? ? ? 95 ARG A CA 3 ATOM 6009 C C . ARG A 1 95 ? 6.100 5.734 3.381 1.00 0.00 ? ? ? ? ? 95 ARG A C 3 ATOM 6010 O O . ARG A 1 95 ? 6.218 5.605 4.599 1.00 0.00 ? ? ? ? ? 95 ARG A O 3 ATOM 6011 C CB . ARG A 1 95 ? 8.217 6.662 2.445 1.00 0.00 ? ? ? ? ? 95 ARG A CB 3 ATOM 6012 C CG . ARG A 1 95 ? 8.438 5.721 1.259 1.00 0.00 ? ? ? ? ? 95 ARG A CG 3 ATOM 6013 C CD . ARG A 1 95 ? 8.674 6.510 -0.030 1.00 0.00 ? ? ? ? ? 95 ARG A CD 3 ATOM 6014 N NE . ARG A 1 95 ? 10.126 6.704 -0.245 1.00 0.00 ? ? ? ? ? 95 ARG A NE 3 ATOM 6015 C CZ . ARG A 1 95 ? 10.645 7.540 -1.156 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 3 ATOM 6016 N NH1 . ARG A 1 95 ? 9.834 8.262 -1.941 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 3 ATOM 6017 N NH2 . ARG A 1 95 ? 11.974 7.652 -1.281 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 3 ATOM 6018 H H . ARG A 1 95 ? 6.764 8.079 4.400 1.00 0.00 ? ? ? ? ? 95 ARG A H 3 ATOM 6019 H HA . ARG A 1 95 ? 6.234 7.117 1.709 1.00 0.00 ? ? ? ? ? 95 ARG A HA 3 ATOM 6020 H HB2 . ARG A 1 95 ? 8.738 7.603 2.269 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 3 ATOM 6021 H HB3 . ARG A 1 95 ? 8.647 6.224 3.346 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 3 ATOM 6022 H HG2 . ARG A 1 95 ? 9.294 5.075 1.457 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 3 ATOM 6023 H HG3 . ARG A 1 95 ? 7.570 5.072 1.139 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 3 ATOM 6024 H HD2 . ARG A 1 95 ? 8.241 5.977 -0.877 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 3 ATOM 6025 H HD3 . ARG A 1 95 ? 8.174 7.476 0.028 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 3 ATOM 6026 H HE . ARG A 1 95 ? 10.759 6.180 0.324 1.00 0.00 ? ? ? ? ? 95 ARG A HE 3 ATOM 6027 H HH11 . ARG A 1 95 ? 8.842 8.178 -1.848 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 3 ATOM 6028 H HH12 . ARG A 1 95 ? 10.222 8.885 -2.620 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 3 ATOM 6029 H HH21 . ARG A 1 95 ? 12.579 7.113 -0.695 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 3 ATOM 6030 H HH22 . ARG A 1 95 ? 12.361 8.275 -1.960 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 3 ATOM 6031 N N . PHE A 1 96 ? 5.446 4.889 2.597 1.00 0.00 ? ? ? ? ? 96 PHE A N 3 ATOM 6032 C CA . PHE A 1 96 ? 4.800 3.708 3.143 1.00 0.00 ? ? ? ? ? 96 PHE A CA 3 ATOM 6033 C C . PHE A 1 96 ? 5.461 2.430 2.621 1.00 0.00 ? ? ? ? ? 96 PHE A C 3 ATOM 6034 O O . PHE A 1 96 ? 5.260 2.050 1.469 1.00 0.00 ? ? ? ? ? 96 PHE A O 3 ATOM 6035 C CB . PHE A 1 96 ? 3.343 3.740 2.680 1.00 0.00 ? ? ? ? ? 96 PHE A CB 3 ATOM 6036 C CG . PHE A 1 96 ? 2.417 4.546 3.594 1.00 0.00 ? ? ? ? ? 96 PHE A CG 3 ATOM 6037 C CD1 . PHE A 1 96 ? 1.889 3.968 4.706 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 3 ATOM 6038 C CD2 . PHE A 1 96 ? 2.122 5.839 3.294 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 3 ATOM 6039 C CE1 . PHE A 1 96 ? 1.030 4.716 5.554 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 3 ATOM 6040 C CE2 . PHE A 1 96 ? 1.263 6.586 4.142 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 3 ATOM 6041 C CZ . PHE A 1 96 ? 0.735 6.009 5.254 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 3 ATOM 6042 H H . PHE A 1 96 ? 5.355 5.001 1.608 1.00 0.00 ? ? ? ? ? 96 PHE A H 3 ATOM 6043 H HA . PHE A 1 96 ? 4.907 3.753 4.227 1.00 0.00 ? ? ? ? ? 96 PHE A HA 3 ATOM 6044 H HB2 . PHE A 1 96 ? 3.301 4.161 1.675 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 3 ATOM 6045 H HB3 . PHE A 1 96 ? 2.971 2.718 2.613 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 3 ATOM 6046 H HD1 . PHE A 1 96 ? 2.125 2.932 4.947 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 3 ATOM 6047 H HD2 . PHE A 1 96 ? 2.545 6.302 2.402 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 3 ATOM 6048 H HE1 . PHE A 1 96 ? 0.606 4.253 6.446 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 3 ATOM 6049 H HE2 . PHE A 1 96 ? 1.026 7.623 3.901 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 3 ATOM 6050 H HZ . PHE A 1 96 ? 0.075 6.583 5.905 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 3 ATOM 6051 N N . LEU A 1 97 ? 6.237 1.804 3.494 1.00 0.00 ? ? ? ? ? 97 LEU A N 3 ATOM 6052 C CA . LEU A 1 97 ? 6.928 0.577 3.135 1.00 0.00 ? ? ? ? ? 97 LEU A CA 3 ATOM 6053 C C . LEU A 1 97 ? 5.982 -0.610 3.323 1.00 0.00 ? ? ? ? ? 97 LEU A C 3 ATOM 6054 O O . LEU A 1 97 ? 5.122 -0.590 4.202 1.00 0.00 ? ? ? ? ? 97 LEU A O 3 ATOM 6055 C CB . LEU A 1 97 ? 8.236 0.451 3.918 1.00 0.00 ? ? ? ? ? 97 LEU A CB 3 ATOM 6056 C CG . LEU A 1 97 ? 9.002 -0.862 3.738 1.00 0.00 ? ? ? ? ? 97 LEU A CG 3 ATOM 6057 C CD1 . LEU A 1 97 ? 9.362 -1.090 2.269 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 3 ATOM 6058 C CD2 . LEU A 1 97 ? 10.234 -0.907 4.644 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 3 ATOM 6059 H H . LEU A 1 97 ? 6.395 2.120 4.429 1.00 0.00 ? ? ? ? ? 97 LEU A H 3 ATOM 6060 H HA . LEU A 1 97 ? 7.190 0.647 2.079 1.00 0.00 ? ? ? ? ? 97 LEU A HA 3 ATOM 6061 H HB2 . LEU A 1 97 ? 8.891 1.273 3.627 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 3 ATOM 6062 H HB3 . LEU A 1 97 ? 8.016 0.578 4.977 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 3 ATOM 6063 H HG . LEU A 1 97 ? 8.350 -1.681 4.041 1.00 0.00 ? ? ? ? ? 97 LEU A HG 3 ATOM 6064 H HD11 . LEU A 1 97 ? 10.303 -0.589 2.044 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 3 ATOM 6065 H HD12 . LEU A 1 97 ? 9.465 -2.159 2.082 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 3 ATOM 6066 H HD13 . LEU A 1 97 ? 8.573 -0.685 1.634 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 3 ATOM 6067 H HD21 . LEU A 1 97 ? 10.677 -1.901 4.605 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 3 ATOM 6068 H HD22 . LEU A 1 97 ? 10.962 -0.170 4.304 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 3 ATOM 6069 H HD23 . LEU A 1 97 ? 9.939 -0.680 5.669 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 3 ATOM 6070 N N . ILE A 1 98 ? 6.173 -1.617 2.483 1.00 0.00 ? ? ? ? ? 98 ILE A N 3 ATOM 6071 C CA . ILE A 1 98 ? 5.347 -2.811 2.545 1.00 0.00 ? ? ? ? ? 98 ILE A CA 3 ATOM 6072 C C . ILE A 1 98 ? 6.232 -4.047 2.375 1.00 0.00 ? ? ? ? ? 98 ILE A C 3 ATOM 6073 O O . ILE A 1 98 ? 6.837 -4.241 1.322 1.00 0.00 ? ? ? ? ? 98 ILE A O 3 ATOM 6074 C CB . ILE A 1 98 ? 4.206 -2.727 1.530 1.00 0.00 ? ? ? ? ? 98 ILE A CB 3 ATOM 6075 C CG1 . ILE A 1 98 ? 3.093 -1.803 2.030 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 3 ATOM 6076 C CG2 . ILE A 1 98 ? 3.679 -4.120 1.180 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 3 ATOM 6077 C CD1 . ILE A 1 98 ? 2.738 -0.752 0.976 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 3 ATOM 6078 H H . ILE A 1 98 ? 6.875 -1.625 1.770 1.00 0.00 ? ? ? ? ? 98 ILE A H 3 ATOM 6079 H HA . ILE A 1 98 ? 4.895 -2.843 3.536 1.00 0.00 ? ? ? ? ? 98 ILE A HA 3 ATOM 6080 H HB . ILE A 1 98 ? 4.597 -2.290 0.611 1.00 0.00 ? ? ? ? ? 98 ILE A HB 3 ATOM 6081 H HG12 . ILE A 1 98 ? 2.209 -2.391 2.275 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 3 ATOM 6082 H HG13 . ILE A 1 98 ? 3.412 -1.309 2.948 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 3 ATOM 6083 H HG21 . ILE A 1 98 ? 2.701 -4.031 0.707 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 3 ATOM 6084 H HG22 . ILE A 1 98 ? 4.371 -4.608 0.494 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 3 ATOM 6085 H HG23 . ILE A 1 98 ? 3.590 -4.714 2.090 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 3 ATOM 6086 H HD11 . ILE A 1 98 ? 2.484 -1.248 0.040 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 3 ATOM 6087 H HD12 . ILE A 1 98 ? 1.885 -0.166 1.320 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 3 ATOM 6088 H HD13 . ILE A 1 98 ? 3.591 -0.092 0.818 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 3 ATOM 6089 N N . MET A 1 99 ? 6.279 -4.851 3.427 1.00 0.00 ? ? ? ? ? 99 MET A N 3 ATOM 6090 C CA . MET A 1 99 ? 7.080 -6.063 3.406 1.00 0.00 ? ? ? ? ? 99 MET A CA 3 ATOM 6091 C C . MET A 1 99 ? 6.278 -7.241 2.848 1.00 0.00 ? ? ? ? ? 99 MET A C 3 ATOM 6092 O O . MET A 1 99 ? 5.053 -7.268 2.953 1.00 0.00 ? ? ? ? ? 99 MET A O 3 ATOM 6093 C CB . MET A 1 99 ? 7.546 -6.391 4.827 1.00 0.00 ? ? ? ? ? 99 MET A CB 3 ATOM 6094 C CG . MET A 1 99 ? 8.398 -5.257 5.400 1.00 0.00 ? ? ? ? ? 99 MET A CG 3 ATOM 6095 S SD . MET A 1 99 ? 8.481 -5.394 7.177 1.00 0.00 ? ? ? ? ? 99 MET A SD 3 ATOM 6096 C CE . MET A 1 99 ? 8.432 -7.170 7.353 1.00 0.00 ? ? ? ? ? 99 MET A CE 3 ATOM 6097 H H . MET A 1 99 ? 5.784 -4.686 4.279 1.00 0.00 ? ? ? ? ? 99 MET A H 3 ATOM 6098 H HA . MET A 1 99 ? 7.924 -5.846 2.752 1.00 0.00 ? ? ? ? ? 99 MET A HA 3 ATOM 6099 H HB2 . MET A 1 99 ? 6.681 -6.560 5.467 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 3 ATOM 6100 H HB3 . MET A 1 99 ? 8.123 -7.316 4.819 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 3 ATOM 6101 H HG2 . MET A 1 99 ? 9.401 -5.294 4.976 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 3 ATOM 6102 H HG3 . MET A 1 99 ? 7.970 -4.293 5.121 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 3 ATOM 6103 H HE1 . MET A 1 99 ? 9.156 -7.622 6.676 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 3 ATOM 6104 H HE2 . MET A 1 99 ? 8.678 -7.440 8.381 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 3 ATOM 6105 H HE3 . MET A 1 99 ? 7.433 -7.531 7.112 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 3 ATOM 6106 N N . ALA A 1 100 ? 7.003 -8.185 2.265 1.00 0.00 ? ? ? ? ? 100 ALA A N 3 ATOM 6107 C CA . ALA A 1 100 ? 6.375 -9.362 1.689 1.00 0.00 ? ? ? ? ? 100 ALA A CA 3 ATOM 6108 C C . ALA A 1 100 ? 7.423 -10.462 1.518 1.00 0.00 ? ? ? ? ? 100 ALA A C 3 ATOM 6109 O O . ALA A 1 100 ? 8.389 -10.295 0.775 1.00 0.00 ? ? ? ? ? 100 ALA A O 3 ATOM 6110 C CB . ALA A 1 100 ? 5.703 -8.986 0.366 1.00 0.00 ? ? ? ? ? 100 ALA A CB 3 ATOM 6111 H H . ALA A 1 100 ? 7.999 -8.155 2.183 1.00 0.00 ? ? ? ? ? 100 ALA A H 3 ATOM 6112 H HA . ALA A 1 100 ? 5.610 -9.704 2.386 1.00 0.00 ? ? ? ? ? 100 ALA A HA 3 ATOM 6113 H HB1 . ALA A 1 100 ? 4.650 -9.267 0.401 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 3 ATOM 6114 H HB2 . ALA A 1 100 ? 5.787 -7.911 0.208 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 3 ATOM 6115 H HB3 . ALA A 1 100 ? 6.192 -9.514 -0.452 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 3 ATOM 6116 N N . ALA A 1 101 ? 7.198 -11.564 2.219 1.00 0.00 ? ? ? ? ? 101 ALA A N 3 ATOM 6117 C CA . ALA A 1 101 ? 8.112 -12.692 2.155 1.00 0.00 ? ? ? ? ? 101 ALA A CA 3 ATOM 6118 C C . ALA A 1 101 ? 7.311 -13.981 1.962 1.00 0.00 ? ? ? ? ? 101 ALA A C 3 ATOM 6119 O O . ALA A 1 101 ? 6.296 -14.190 2.625 1.00 0.00 ? ? ? ? ? 101 ALA A O 3 ATOM 6120 C CB . ALA A 1 101 ? 8.974 -12.724 3.418 1.00 0.00 ? ? ? ? ? 101 ALA A CB 3 ATOM 6121 H H . ALA A 1 101 ? 6.411 -11.692 2.822 1.00 0.00 ? ? ? ? ? 101 ALA A H 3 ATOM 6122 H HA . ALA A 1 101 ? 8.761 -12.544 1.291 1.00 0.00 ? ? ? ? ? 101 ALA A HA 3 ATOM 6123 H HB1 . ALA A 1 101 ? 9.888 -12.154 3.250 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 3 ATOM 6124 H HB2 . ALA A 1 101 ? 8.419 -12.284 4.248 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 3 ATOM 6125 H HB3 . ALA A 1 101 ? 9.228 -13.756 3.658 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 3 ATOM 6126 N N . GLU A 1 102 ? 7.798 -14.812 1.052 1.00 0.00 ? ? ? ? ? 102 GLU A N 3 ATOM 6127 C CA . GLU A 1 102 ? 7.140 -16.075 0.764 1.00 0.00 ? ? ? ? ? 102 GLU A CA 3 ATOM 6128 C C . GLU A 1 102 ? 7.303 -17.039 1.941 1.00 0.00 ? ? ? ? ? 102 GLU A C 3 ATOM 6129 O O . GLU A 1 102 ? 8.423 -17.323 2.365 1.00 0.00 ? ? ? ? ? 102 GLU A O 3 ATOM 6130 C CB . GLU A 1 102 ? 7.678 -16.692 -0.528 1.00 0.00 ? ? ? ? ? 102 GLU A CB 3 ATOM 6131 C CG . GLU A 1 102 ? 6.540 -17.255 -1.382 1.00 0.00 ? ? ? ? ? 102 GLU A CG 3 ATOM 6132 C CD . GLU A 1 102 ? 7.048 -18.358 -2.313 1.00 0.00 ? ? ? ? ? 102 GLU A CD 3 ATOM 6133 O OE1 . GLU A 1 102 ? 8.060 -18.992 -1.943 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 3 ATOM 6134 O OE2 . GLU A 1 102 ? 6.412 -18.543 -3.373 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 3 ATOM 6135 H H . GLU A 1 102 ? 8.624 -14.635 0.518 1.00 0.00 ? ? ? ? ? 102 GLU A H 3 ATOM 6136 H HA . GLU A 1 102 ? 6.086 -15.829 0.631 1.00 0.00 ? ? ? ? ? 102 GLU A HA 3 ATOM 6137 H HB2 . GLU A 1 102 ? 8.223 -15.937 -1.095 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 3 ATOM 6138 H HB3 . GLU A 1 102 ? 8.386 -17.485 -0.290 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 3 ATOM 6139 H HG2 . GLU A 1 102 ? 5.758 -17.652 -0.735 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 3 ATOM 6140 H HG3 . GLU A 1 102 ? 6.092 -16.455 -1.971 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 3 ATOM 6141 N N . MET A 1 103 ? 6.171 -17.517 2.436 1.00 0.00 ? ? ? ? ? 103 MET A N 3 ATOM 6142 C CA . MET A 1 103 ? 6.175 -18.443 3.555 1.00 0.00 ? ? ? ? ? 103 MET A CA 3 ATOM 6143 C C . MET A 1 103 ? 6.241 -19.892 3.068 1.00 0.00 ? ? ? ? ? 103 MET A C 3 ATOM 6144 O O . MET A 1 103 ? 6.138 -20.153 1.870 1.00 0.00 ? ? ? ? ? 103 MET A O 3 ATOM 6145 C CB . MET A 1 103 ? 4.907 -18.242 4.388 1.00 0.00 ? ? ? ? ? 103 MET A CB 3 ATOM 6146 C CG . MET A 1 103 ? 5.219 -17.502 5.690 1.00 0.00 ? ? ? ? ? 103 MET A CG 3 ATOM 6147 S SD . MET A 1 103 ? 5.010 -18.600 7.082 1.00 0.00 ? ? ? ? ? 103 MET A SD 3 ATOM 6148 C CE . MET A 1 103 ? 3.403 -18.074 7.654 1.00 0.00 ? ? ? ? ? 103 MET A CE 3 ATOM 6149 H H . MET A 1 103 ? 5.264 -17.281 2.085 1.00 0.00 ? ? ? ? ? 103 MET A H 3 ATOM 6150 H HA . MET A 1 103 ? 7.069 -18.204 4.130 1.00 0.00 ? ? ? ? ? 103 MET A HA 3 ATOM 6151 H HB2 . MET A 1 103 ? 4.174 -17.679 3.811 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 3 ATOM 6152 H HB3 . MET A 1 103 ? 4.459 -19.210 4.615 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 3 ATOM 6153 H HG2 . MET A 1 103 ? 6.239 -17.121 5.667 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 3 ATOM 6154 H HG3 . MET A 1 103 ? 4.559 -16.640 5.795 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 3 ATOM 6155 H HE1 . MET A 1 103 ? 2.636 -18.719 7.224 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 3 ATOM 6156 H HE2 . MET A 1 103 ? 3.365 -18.139 8.741 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 3 ATOM 6157 H HE3 . MET A 1 103 ? 3.227 -17.044 7.345 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 3 ATOM 6158 N N . GLU A 1 104 ? 6.413 -20.796 4.021 1.00 0.00 ? ? ? ? ? 104 GLU A N 3 ATOM 6159 C CA . GLU A 1 104 ? 6.495 -22.212 3.704 1.00 0.00 ? ? ? ? ? 104 GLU A CA 3 ATOM 6160 C C . GLU A 1 104 ? 5.119 -22.745 3.300 1.00 0.00 ? ? ? ? ? 104 GLU A C 3 ATOM 6161 O O . GLU A 1 104 ? 4.343 -22.045 2.652 1.00 0.00 ? ? ? ? ? 104 GLU A O 3 ATOM 6162 C CB . GLU A 1 104 ? 7.068 -23.005 4.880 1.00 0.00 ? ? ? ? ? 104 GLU A CB 3 ATOM 6163 C CG . GLU A 1 104 ? 8.186 -22.225 5.575 1.00 0.00 ? ? ? ? ? 104 GLU A CG 3 ATOM 6164 C CD . GLU A 1 104 ? 9.255 -23.172 6.125 1.00 0.00 ? ? ? ? ? 104 GLU A CD 3 ATOM 6165 O OE1 . GLU A 1 104 ? 10.149 -23.539 5.333 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 3 ATOM 6166 O OE2 . GLU A 1 104 ? 9.153 -23.507 7.324 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 3 ATOM 6167 H H . GLU A 1 104 ? 6.496 -20.575 4.993 1.00 0.00 ? ? ? ? ? 104 GLU A H 3 ATOM 6168 H HA . GLU A 1 104 ? 7.181 -22.280 2.859 1.00 0.00 ? ? ? ? ? 104 GLU A HA 3 ATOM 6169 H HB2 . GLU A 1 104 ? 6.275 -23.225 5.595 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 3 ATOM 6170 H HB3 . GLU A 1 104 ? 7.452 -23.961 4.526 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 3 ATOM 6171 H HG2 . GLU A 1 104 ? 8.640 -21.528 4.870 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 3 ATOM 6172 H HG3 . GLU A 1 104 ? 7.769 -21.630 6.387 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 3 ATOM 6173 N N . GLN A 1 105 ? 4.859 -23.981 3.701 1.00 0.00 ? ? ? ? ? 105 GLN A N 3 ATOM 6174 C CA . GLN A 1 105 ? 3.590 -24.617 3.389 1.00 0.00 ? ? ? ? ? 105 GLN A CA 3 ATOM 6175 C C . GLN A 1 105 ? 2.461 -23.974 4.198 1.00 0.00 ? ? ? ? ? 105 GLN A C 3 ATOM 6176 O O . GLN A 1 105 ? 2.617 -22.872 4.721 1.00 0.00 ? ? ? ? ? 105 GLN A O 3 ATOM 6177 C CB . GLN A 1 105 ? 3.655 -26.125 3.641 1.00 0.00 ? ? ? ? ? 105 GLN A CB 3 ATOM 6178 C CG . GLN A 1 105 ? 3.756 -26.426 5.138 1.00 0.00 ? ? ? ? ? 105 GLN A CG 3 ATOM 6179 C CD . GLN A 1 105 ? 3.710 -27.933 5.398 1.00 0.00 ? ? ? ? ? 105 GLN A CD 3 ATOM 6180 O OE1 . GLN A 1 105 ? 2.706 -28.595 5.190 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 3 ATOM 6181 N NE2 . GLN A 1 105 ? 4.849 -28.437 5.863 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 3 ATOM 6182 H H . GLN A 1 105 ? 5.495 -24.544 4.228 1.00 0.00 ? ? ? ? ? 105 GLN A H 3 ATOM 6183 H HA . GLN A 1 105 ? 3.430 -24.439 2.326 1.00 0.00 ? ? ? ? ? 105 GLN A HA 3 ATOM 6184 H HB2 . GLN A 1 105 ? 2.768 -26.605 3.229 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 3 ATOM 6185 H HB3 . GLN A 1 105 ? 4.516 -26.547 3.123 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 3 ATOM 6186 H HG2 . GLN A 1 105 ? 4.684 -26.013 5.534 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 3 ATOM 6187 H HG3 . GLN A 1 105 ? 2.938 -25.937 5.667 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 3 ATOM 6188 H HE21 . GLN A 1 105 ? 5.636 -27.839 6.012 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 3 ATOM 6189 H HE22 . GLN A 1 105 ? 4.918 -29.414 6.064 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 3 ATOM 6190 N N . SER A 1 106 ? 1.350 -24.691 4.276 1.00 0.00 ? ? ? ? ? 106 SER A N 3 ATOM 6191 C CA . SER A 1 106 ? 0.195 -24.205 5.012 1.00 0.00 ? ? ? ? ? 106 SER A CA 3 ATOM 6192 C C . SER A 1 106 ? 0.606 -23.819 6.435 1.00 0.00 ? ? ? ? ? 106 SER A C 3 ATOM 6193 O O . SER A 1 106 ? 0.816 -24.687 7.281 1.00 0.00 ? ? ? ? ? 106 SER A O 3 ATOM 6194 C CB . SER A 1 106 ? -0.918 -25.254 5.048 1.00 0.00 ? ? ? ? ? 106 SER A CB 3 ATOM 6195 O OG . SER A 1 106 ? -1.852 -25.077 3.986 1.00 0.00 ? ? ? ? ? 106 SER A OG 3 ATOM 6196 H H . SER A 1 106 ? 1.231 -25.587 3.848 1.00 0.00 ? ? ? ? ? 106 SER A H 3 ATOM 6197 H HA . SER A 1 106 ? -0.149 -23.329 4.463 1.00 0.00 ? ? ? ? ? 106 SER A HA 3 ATOM 6198 H HB2 . SER A 1 106 ? -0.479 -26.250 4.983 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 3 ATOM 6199 H HB3 . SER A 1 106 ? -1.439 -25.197 6.003 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 3 ATOM 6200 H HG . SER A 1 106 ? -1.367 -24.957 3.120 1.00 0.00 ? ? ? ? ? 106 SER A HG 3 ATOM 6201 N N . SER A 1 107 ? 0.709 -22.516 6.654 1.00 0.00 ? ? ? ? ? 107 SER A N 3 ATOM 6202 C CA . SER A 1 107 ? 1.091 -22.005 7.959 1.00 0.00 ? ? ? ? ? 107 SER A CA 3 ATOM 6203 C C . SER A 1 107 ? 0.068 -20.973 8.437 1.00 0.00 ? ? ? ? ? 107 SER A C 3 ATOM 6204 O O . SER A 1 107 ? -0.611 -20.346 7.626 1.00 0.00 ? ? ? ? ? 107 SER A O 3 ATOM 6205 C CB . SER A 1 107 ? 2.491 -21.387 7.921 1.00 0.00 ? ? ? ? ? 107 SER A CB 3 ATOM 6206 O OG . SER A 1 107 ? 3.507 -22.351 8.184 1.00 0.00 ? ? ? ? ? 107 SER A OG 3 ATOM 6207 H H . SER A 1 107 ? 0.537 -21.817 5.960 1.00 0.00 ? ? ? ? ? 107 SER A H 3 ATOM 6208 H HA . SER A 1 107 ? 1.096 -22.873 8.619 1.00 0.00 ? ? ? ? ? 107 SER A HA 3 ATOM 6209 H HB2 . SER A 1 107 ? 2.662 -20.938 6.942 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 3 ATOM 6210 H HB3 . SER A 1 107 ? 2.553 -20.585 8.655 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 3 ATOM 6211 H HG . SER A 1 107 ? 3.416 -22.697 9.118 1.00 0.00 ? ? ? ? ? 107 SER A HG 3 ATOM 6212 N N . GLY A 1 108 ? -0.009 -20.828 9.752 1.00 0.00 ? ? ? ? ? 108 GLY A N 3 ATOM 6213 C CA . GLY A 1 108 ? -0.937 -19.882 10.348 1.00 0.00 ? ? ? ? ? 108 GLY A CA 3 ATOM 6214 C C . GLY A 1 108 ? -0.414 -18.450 10.227 1.00 0.00 ? ? ? ? ? 108 GLY A C 3 ATOM 6215 O O . GLY A 1 108 ? 0.780 -18.205 10.394 1.00 0.00 ? ? ? ? ? 108 GLY A O 3 ATOM 6216 H H . GLY A 1 108 ? 0.548 -21.342 10.405 1.00 0.00 ? ? ? ? ? 108 GLY A H 3 ATOM 6217 H HA2 . GLY A 1 108 ? -1.907 -19.961 9.856 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 3 ATOM 6218 H HA3 . GLY A 1 108 ? -1.091 -20.130 11.398 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 3 ATOM 6219 N N . THR A 1 109 ? -1.332 -17.540 9.938 1.00 0.00 ? ? ? ? ? 109 THR A N 3 ATOM 6220 C CA . THR A 1 109 ? -0.978 -16.138 9.793 1.00 0.00 ? ? ? ? ? 109 THR A CA 3 ATOM 6221 C C . THR A 1 109 ? -1.196 -15.394 11.112 1.00 0.00 ? ? ? ? ? 109 THR A C 3 ATOM 6222 O O . THR A 1 109 ? -1.530 -14.210 11.114 1.00 0.00 ? ? ? ? ? 109 THR A O 3 ATOM 6223 C CB . THR A 1 109 ? -1.789 -15.563 8.630 1.00 0.00 ? ? ? ? ? 109 THR A CB 3 ATOM 6224 O OG1 . THR A 1 109 ? -3.145 -15.784 9.009 1.00 0.00 ? ? ? ? ? 109 THR A OG1 3 ATOM 6225 C CG2 . THR A 1 109 ? -1.624 -16.375 7.344 1.00 0.00 ? ? ? ? ? 109 THR A CG2 3 ATOM 6226 H H . THR A 1 109 ? -2.301 -17.747 9.804 1.00 0.00 ? ? ? ? ? 109 THR A H 3 ATOM 6227 H HA . THR A 1 109 ? 0.085 -16.075 9.563 1.00 0.00 ? ? ? ? ? 109 THR A HA 3 ATOM 6228 H HB . THR A 1 109 ? -1.541 -14.515 8.463 1.00 0.00 ? ? ? ? ? 109 THR A HB 3 ATOM 6229 H HG1 . THR A 1 109 ? -3.585 -14.914 9.229 1.00 0.00 ? ? ? ? ? 109 THR A HG1 3 ATOM 6230 H HG21 . THR A 1 109 ? -0.565 -16.557 7.162 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 3 ATOM 6231 H HG22 . THR A 1 109 ? -2.144 -17.328 7.447 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 3 ATOM 6232 H HG23 . THR A 1 109 ? -2.047 -15.820 6.507 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 3 ATOM 6233 N N . GLY A 1 110 ? -1.000 -16.120 12.204 1.00 0.00 ? ? ? ? ? 110 GLY A N 3 ATOM 6234 C CA . GLY A 1 110 ? -1.171 -15.543 13.526 1.00 0.00 ? ? ? ? ? 110 GLY A CA 3 ATOM 6235 C C . GLY A 1 110 ? 0.001 -14.625 13.880 1.00 0.00 ? ? ? ? ? 110 GLY A C 3 ATOM 6236 O O . GLY A 1 110 ? 0.907 -14.429 13.072 1.00 0.00 ? ? ? ? ? 110 GLY A O 3 ATOM 6237 H H . GLY A 1 110 ? -0.729 -17.082 12.194 1.00 0.00 ? ? ? ? ? 110 GLY A H 3 ATOM 6238 H HA2 . GLY A 1 110 ? -2.103 -14.979 13.563 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 3 ATOM 6239 H HA3 . GLY A 1 110 ? -1.250 -16.339 14.266 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 3 ATOM 6240 N N . PRO A 1 111 ? -0.056 -14.072 15.121 1.00 0.00 ? ? ? ? ? 111 PRO A N 3 ATOM 6241 C CA . PRO A 1 111 ? 0.989 -13.180 15.592 1.00 0.00 ? ? ? ? ? 111 PRO A CA 3 ATOM 6242 C C . PRO A 1 111 ? 2.252 -13.961 15.961 1.00 0.00 ? ? ? ? ? 111 PRO A C 3 ATOM 6243 O O . PRO A 1 111 ? 3.322 -13.376 16.127 1.00 0.00 ? ? ? ? ? 111 PRO A O 3 ATOM 6244 C CB . PRO A 1 111 ? 0.378 -12.447 16.775 1.00 0.00 ? ? ? ? ? 111 PRO A CB 3 ATOM 6245 C CG . PRO A 1 111 ? -0.815 -13.283 17.212 1.00 0.00 ? ? ? ? ? 111 PRO A CG 3 ATOM 6246 C CD . PRO A 1 111 ? -1.114 -14.282 16.106 1.00 0.00 ? ? ? ? ? 111 PRO A CD 3 ATOM 6247 H HA . PRO A 1 111 ? 1.260 -12.549 14.865 1.00 0.00 ? ? ? ? ? 111 PRO A HA 3 ATOM 6248 H HB2 . PRO A 1 111 ? 1.099 -12.343 17.586 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 3 ATOM 6249 H HB3 . PRO A 1 111 ? 0.068 -11.441 16.494 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 3 ATOM 6250 H HG2 . PRO A 1 111 ? -0.597 -13.801 18.146 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 3 ATOM 6251 H HG3 . PRO A 1 111 ? -1.680 -12.646 17.395 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 3 ATOM 6252 H HD2 . PRO A 1 111 ? -1.107 -15.304 16.483 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 3 ATOM 6253 H HD3 . PRO A 1 111 ? -2.099 -14.109 15.672 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 3 ATOM 6254 N N . ALA A 1 112 ? 2.087 -15.271 16.077 1.00 0.00 ? ? ? ? ? 112 ALA A N 3 ATOM 6255 C CA . ALA A 1 112 ? 3.200 -16.138 16.423 1.00 0.00 ? ? ? ? ? 112 ALA A CA 3 ATOM 6256 C C . ALA A 1 112 ? 3.889 -16.611 15.141 1.00 0.00 ? ? ? ? ? 112 ALA A C 3 ATOM 6257 O O . ALA A 1 112 ? 4.989 -16.163 14.822 1.00 0.00 ? ? ? ? ? 112 ALA A O 3 ATOM 6258 C CB . ALA A 1 112 ? 2.695 -17.302 17.277 1.00 0.00 ? ? ? ? ? 112 ALA A CB 3 ATOM 6259 H H . ALA A 1 112 ? 1.214 -15.738 15.940 1.00 0.00 ? ? ? ? ? 112 ALA A H 3 ATOM 6260 H HA . ALA A 1 112 ? 3.907 -15.552 17.010 1.00 0.00 ? ? ? ? ? 112 ALA A HA 3 ATOM 6261 H HB1 . ALA A 1 112 ? 2.188 -18.027 16.640 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 3 ATOM 6262 H HB2 . ALA A 1 112 ? 3.538 -17.781 17.774 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 3 ATOM 6263 H HB3 . ALA A 1 112 ? 1.998 -16.927 18.027 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 3 ATOM 6264 N N . GLU A 1 113 ? 3.213 -17.511 14.442 1.00 0.00 ? ? ? ? ? 113 GLU A N 3 ATOM 6265 C CA . GLU A 1 113 ? 3.746 -18.050 13.202 1.00 0.00 ? ? ? ? ? 113 GLU A CA 3 ATOM 6266 C C . GLU A 1 113 ? 4.494 -16.962 12.429 1.00 0.00 ? ? ? ? ? 113 GLU A C 3 ATOM 6267 O O . GLU A 1 113 ? 5.602 -17.190 11.945 1.00 0.00 ? ? ? ? ? 113 GLU A O 3 ATOM 6268 C CB . GLU A 1 113 ? 2.635 -18.665 12.349 1.00 0.00 ? ? ? ? ? 113 GLU A CB 3 ATOM 6269 C CG . GLU A 1 113 ? 2.241 -20.047 12.875 1.00 0.00 ? ? ? ? ? 113 GLU A CG 3 ATOM 6270 C CD . GLU A 1 113 ? 2.735 -21.151 11.937 1.00 0.00 ? ? ? ? ? 113 GLU A CD 3 ATOM 6271 O OE1 . GLU A 1 113 ? 3.954 -21.159 11.662 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 3 ATOM 6272 O OE2 . GLU A 1 113 ? 1.882 -21.962 11.517 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 3 ATOM 6273 H H . GLU A 1 113 ? 2.319 -17.870 14.709 1.00 0.00 ? ? ? ? ? 113 GLU A H 3 ATOM 6274 H HA . GLU A 1 113 ? 4.441 -18.834 13.503 1.00 0.00 ? ? ? ? ? 113 GLU A HA 3 ATOM 6275 H HB2 . GLU A 1 113 ? 1.765 -18.009 12.352 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 3 ATOM 6276 H HB3 . GLU A 1 113 ? 2.969 -18.747 11.315 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 3 ATOM 6277 H HG2 . GLU A 1 113 ? 2.661 -20.195 13.870 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 3 ATOM 6278 H HG3 . GLU A 1 113 ? 1.158 -20.107 12.974 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 3 ATOM 6279 N N . LEU A 1 114 ? 3.858 -15.804 12.335 1.00 0.00 ? ? ? ? ? 114 LEU A N 3 ATOM 6280 C CA . LEU A 1 114 ? 4.449 -14.681 11.628 1.00 0.00 ? ? ? ? ? 114 LEU A CA 3 ATOM 6281 C C . LEU A 1 114 ? 5.769 -14.299 12.300 1.00 0.00 ? ? ? ? ? 114 LEU A C 3 ATOM 6282 O O . LEU A 1 114 ? 6.833 -14.408 11.692 1.00 0.00 ? ? ? ? ? 114 LEU A O 3 ATOM 6283 C CB . LEU A 1 114 ? 3.451 -13.524 11.532 1.00 0.00 ? ? ? ? ? 114 LEU A CB 3 ATOM 6284 C CG . LEU A 1 114 ? 2.243 -13.755 10.622 1.00 0.00 ? ? ? ? ? 114 LEU A CG 3 ATOM 6285 C CD1 . LEU A 1 114 ? 1.323 -12.532 10.611 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 3 ATOM 6286 C CD2 . LEU A 1 114 ? 2.686 -14.151 9.212 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 3 ATOM 6287 H H . LEU A 1 114 ? 2.957 -15.628 12.731 1.00 0.00 ? ? ? ? ? 114 LEU A H 3 ATOM 6288 H HA . LEU A 1 114 ? 4.660 -15.009 10.611 1.00 0.00 ? ? ? ? ? 114 LEU A HA 3 ATOM 6289 H HB2 . LEU A 1 114 ? 3.088 -13.299 12.534 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 3 ATOM 6290 H HB3 . LEU A 1 114 ? 3.983 -12.640 11.179 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 3 ATOM 6291 H HG . LEU A 1 114 ? 1.667 -14.588 11.024 1.00 0.00 ? ? ? ? ? 114 LEU A HG 3 ATOM 6292 H HD11 . LEU A 1 114 ? 0.315 -12.834 10.893 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 3 ATOM 6293 H HD12 . LEU A 1 114 ? 1.693 -11.793 11.322 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 3 ATOM 6294 H HD13 . LEU A 1 114 ? 1.307 -12.099 9.611 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 3 ATOM 6295 H HD21 . LEU A 1 114 ? 2.184 -13.516 8.482 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 3 ATOM 6296 H HD22 . LEU A 1 114 ? 3.765 -14.026 9.122 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 3 ATOM 6297 H HD23 . LEU A 1 114 ? 2.424 -15.193 9.028 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 3 ATOM 6298 N N . SER A 1 115 ? 5.658 -13.859 13.544 1.00 0.00 ? ? ? ? ? 115 SER A N 3 ATOM 6299 C CA . SER A 1 115 ? 6.831 -13.460 14.305 1.00 0.00 ? ? ? ? ? 115 SER A CA 3 ATOM 6300 C C . SER A 1 115 ? 7.955 -14.479 14.105 1.00 0.00 ? ? ? ? ? 115 SER A C 3 ATOM 6301 O O . SER A 1 115 ? 9.132 -14.142 14.227 1.00 0.00 ? ? ? ? ? 115 SER A O 3 ATOM 6302 C CB . SER A 1 115 ? 6.501 -13.319 15.792 1.00 0.00 ? ? ? ? ? 115 SER A CB 3 ATOM 6303 O OG . SER A 1 115 ? 6.595 -11.967 16.233 1.00 0.00 ? ? ? ? ? 115 SER A OG 3 ATOM 6304 H H . SER A 1 115 ? 4.789 -13.773 14.032 1.00 0.00 ? ? ? ? ? 115 SER A H 3 ATOM 6305 H HA . SER A 1 115 ? 7.119 -12.489 13.903 1.00 0.00 ? ? ? ? ? 115 SER A HA 3 ATOM 6306 H HB2 . SER A 1 115 ? 5.493 -13.691 15.977 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 3 ATOM 6307 H HB3 . SER A 1 115 ? 7.181 -13.939 16.375 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 3 ATOM 6308 H HG . SER A 1 115 ? 7.538 -11.644 16.147 1.00 0.00 ? ? ? ? ? 115 SER A HG 3 ATOM 6309 N N . GLN A 1 116 ? 7.553 -15.704 13.802 1.00 0.00 ? ? ? ? ? 116 GLN A N 3 ATOM 6310 C CA . GLN A 1 116 ? 8.512 -16.774 13.584 1.00 0.00 ? ? ? ? ? 116 GLN A CA 3 ATOM 6311 C C . GLN A 1 116 ? 9.073 -16.703 12.162 1.00 0.00 ? ? ? ? ? 116 GLN A C 3 ATOM 6312 O O . GLN A 1 116 ? 10.287 -16.659 11.972 1.00 0.00 ? ? ? ? ? 116 GLN A O 3 ATOM 6313 C CB . GLN A 1 116 ? 7.880 -18.141 13.856 1.00 0.00 ? ? ? ? ? 116 GLN A CB 3 ATOM 6314 C CG . GLN A 1 116 ? 8.595 -19.242 13.071 1.00 0.00 ? ? ? ? ? 116 GLN A CG 3 ATOM 6315 C CD . GLN A 1 116 ? 8.743 -20.510 13.914 1.00 0.00 ? ? ? ? ? 116 GLN A CD 3 ATOM 6316 O OE1 . GLN A 1 116 ? 8.415 -20.546 15.089 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 3 ATOM 6317 N NE2 . GLN A 1 116 ? 9.253 -21.544 13.252 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 3 ATOM 6318 H H . GLN A 1 116 ? 6.594 -15.970 13.705 1.00 0.00 ? ? ? ? ? 116 GLN A H 3 ATOM 6319 H HA . GLN A 1 116 ? 9.310 -16.599 14.306 1.00 0.00 ? ? ? ? ? 116 GLN A HA 3 ATOM 6320 H HB2 . GLN A 1 116 ? 7.926 -18.361 14.923 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 3 ATOM 6321 H HB3 . GLN A 1 116 ? 6.825 -18.119 13.581 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 3 ATOM 6322 H HG2 . GLN A 1 116 ? 8.036 -19.468 12.163 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 3 ATOM 6323 H HG3 . GLN A 1 116 ? 9.579 -18.891 12.760 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 3 ATOM 6324 H HE21 . GLN A 1 116 ? 9.502 -21.447 12.288 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 3 ATOM 6325 H HE22 . GLN A 1 116 ? 9.389 -22.418 13.718 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 3 ATOM 6326 N N . PHE A 1 117 ? 8.162 -16.694 11.201 1.00 0.00 ? ? ? ? ? 117 PHE A N 3 ATOM 6327 C CA . PHE A 1 117 ? 8.551 -16.628 9.802 1.00 0.00 ? ? ? ? ? 117 PHE A CA 3 ATOM 6328 C C . PHE A 1 117 ? 9.412 -15.394 9.530 1.00 0.00 ? ? ? ? ? 117 PHE A C 3 ATOM 6329 O O . PHE A 1 117 ? 10.298 -15.427 8.677 1.00 0.00 ? ? ? ? ? 117 PHE A O 3 ATOM 6330 C CB . PHE A 1 117 ? 7.262 -16.527 8.984 1.00 0.00 ? ? ? ? ? 117 PHE A CB 3 ATOM 6331 C CG . PHE A 1 117 ? 7.488 -16.223 7.501 1.00 0.00 ? ? ? ? ? 117 PHE A CG 3 ATOM 6332 C CD1 . PHE A 1 117 ? 8.352 -16.982 6.776 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 3 ATOM 6333 C CD2 . PHE A 1 117 ? 6.825 -15.194 6.909 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 3 ATOM 6334 C CE1 . PHE A 1 117 ? 8.562 -16.700 5.400 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 3 ATOM 6335 C CE2 . PHE A 1 117 ? 7.035 -14.912 5.534 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 3 ATOM 6336 C CZ . PHE A 1 117 ? 7.900 -15.671 4.808 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 3 ATOM 6337 H H . PHE A 1 117 ? 7.176 -16.730 11.364 1.00 0.00 ? ? ? ? ? 117 PHE A H 3 ATOM 6338 H HA . PHE A 1 117 ? 9.127 -17.527 9.585 1.00 0.00 ? ? ? ? ? 117 PHE A HA 3 ATOM 6339 H HB2 . PHE A 1 117 ? 6.712 -17.464 9.072 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 3 ATOM 6340 H HB3 . PHE A 1 117 ? 6.632 -15.747 9.412 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 3 ATOM 6341 H HD1 . PHE A 1 117 ? 8.884 -17.807 7.251 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 3 ATOM 6342 H HD2 . PHE A 1 117 ? 6.132 -14.585 7.491 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 3 ATOM 6343 H HE1 . PHE A 1 117 ? 9.255 -17.309 4.819 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 3 ATOM 6344 H HE2 . PHE A 1 117 ? 6.504 -14.087 5.059 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 3 ATOM 6345 H HZ . PHE A 1 117 ? 8.061 -15.455 3.752 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 3 ATOM 6346 N N . TRP A 1 118 ? 9.122 -14.334 10.270 1.00 0.00 ? ? ? ? ? 118 TRP A N 3 ATOM 6347 C CA . TRP A 1 118 ? 9.859 -13.091 10.119 1.00 0.00 ? ? ? ? ? 118 TRP A CA 3 ATOM 6348 C C . TRP A 1 118 ? 11.211 -13.255 10.817 1.00 0.00 ? ? ? ? ? 118 TRP A C 3 ATOM 6349 O O . TRP A 1 118 ? 12.107 -12.430 10.645 1.00 0.00 ? ? ? ? ? 118 TRP A O 3 ATOM 6350 C CB . TRP A 1 118 ? 9.051 -11.906 10.651 1.00 0.00 ? ? ? ? ? 118 TRP A CB 3 ATOM 6351 C CG . TRP A 1 118 ? 7.859 -11.521 9.773 1.00 0.00 ? ? ? ? ? 118 TRP A CG 3 ATOM 6352 C CD1 . TRP A 1 118 ? 6.555 -11.621 10.062 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 3 ATOM 6353 C CD2 . TRP A 1 118 ? 7.916 -10.966 8.441 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 3 ATOM 6354 N NE1 . TRP A 1 118 ? 5.770 -11.173 9.019 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 3 ATOM 6355 C CE2 . TRP A 1 118 ? 6.624 -10.762 8.002 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 3 ATOM 6356 C CE3 . TRP A 1 118 ? 9.023 -10.646 7.635 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 3 ATOM 6357 C CZ2 . TRP A 1 118 ? 6.317 -10.232 6.743 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 3 ATOM 6358 C CZ3 . TRP A 1 118 ? 8.699 -10.118 6.380 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 3 ATOM 6359 C CH2 . TRP A 1 118 ? 7.403 -9.906 5.923 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 3 ATOM 6360 H H . TRP A 1 118 ? 8.400 -14.316 10.961 1.00 0.00 ? ? ? ? ? 118 TRP A H 3 ATOM 6361 H HA . TRP A 1 118 ? 10.009 -12.920 9.053 1.00 0.00 ? ? ? ? ? 118 TRP A HA 3 ATOM 6362 H HB2 . TRP A 1 118 ? 8.690 -12.146 11.651 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 3 ATOM 6363 H HB3 . TRP A 1 118 ? 9.711 -11.044 10.749 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 3 ATOM 6364 H HD1 . TRP A 1 118 ? 6.163 -12.008 11.003 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 3 ATOM 6365 H HE1 . TRP A 1 118 ? 4.680 -11.147 8.996 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 3 ATOM 6366 H HE3 . TRP A 1 118 ? 10.053 -10.798 7.959 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 3 ATOM 6367 H HZ2 . TRP A 1 118 ? 5.287 -10.080 6.420 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 3 ATOM 6368 H HZ3 . TRP A 1 118 ? 9.521 -9.852 5.715 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 3 ATOM 6369 H HH2 . TRP A 1 118 ? 7.234 -9.489 4.930 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 3 ATOM 6370 N N . LYS A 1 119 ? 11.315 -14.326 11.590 1.00 0.00 ? ? ? ? ? 119 LYS A N 3 ATOM 6371 C CA . LYS A 1 119 ? 12.542 -14.609 12.315 1.00 0.00 ? ? ? ? ? 119 LYS A CA 3 ATOM 6372 C C . LYS A 1 119 ? 13.398 -15.581 11.501 1.00 0.00 ? ? ? ? ? 119 LYS A C 3 ATOM 6373 O O . LYS A 1 119 ? 14.621 -15.595 11.631 1.00 0.00 ? ? ? ? ? 119 LYS A O 3 ATOM 6374 C CB . LYS A 1 119 ? 12.228 -15.102 13.729 1.00 0.00 ? ? ? ? ? 119 LYS A CB 3 ATOM 6375 C CG . LYS A 1 119 ? 13.178 -16.227 14.142 1.00 0.00 ? ? ? ? ? 119 LYS A CG 3 ATOM 6376 C CD . LYS A 1 119 ? 12.733 -17.566 13.549 1.00 0.00 ? ? ? ? ? 119 LYS A CD 3 ATOM 6377 C CE . LYS A 1 119 ? 13.151 -18.730 14.449 1.00 0.00 ? ? ? ? ? 119 LYS A CE 3 ATOM 6378 N NZ . LYS A 1 119 ? 14.575 -19.069 14.231 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 3 ATOM 6379 H H . LYS A 1 119 ? 10.582 -14.992 11.725 1.00 0.00 ? ? ? ? ? 119 LYS A H 3 ATOM 6380 H HA . LYS A 1 119 ? 13.087 -13.670 12.415 1.00 0.00 ? ? ? ? ? 119 LYS A HA 3 ATOM 6381 H HB2 . LYS A 1 119 ? 12.311 -14.274 14.434 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 3 ATOM 6382 H HB3 . LYS A 1 119 ? 11.198 -15.456 13.774 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 3 ATOM 6383 H HG2 . LYS A 1 119 ? 14.189 -15.995 13.806 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 3 ATOM 6384 H HG3 . LYS A 1 119 ? 13.212 -16.300 15.229 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 3 ATOM 6385 H HD2 . LYS A 1 119 ? 11.650 -17.569 13.423 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 3 ATOM 6386 H HD3 . LYS A 1 119 ? 13.170 -17.692 12.559 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 3 ATOM 6387 H HE2 . LYS A 1 119 ? 12.990 -18.465 15.494 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 3 ATOM 6388 H HE3 . LYS A 1 119 ? 12.528 -19.600 14.241 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 3 ATOM 6389 H HZ1 . LYS A 1 119 ? 14.676 -19.537 13.353 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 3 ATOM 6390 H HZ2 . LYS A 1 119 ? 15.120 -18.230 14.226 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 3 ATOM 6391 H HZ3 . LYS A 1 119 ? 14.892 -19.668 14.967 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 3 ATOM 6392 N N . GLU A 1 120 ? 12.721 -16.371 10.680 1.00 0.00 ? ? ? ? ? 120 GLU A N 3 ATOM 6393 C CA . GLU A 1 120 ? 13.404 -17.344 9.845 1.00 0.00 ? ? ? ? ? 120 GLU A CA 3 ATOM 6394 C C . GLU A 1 120 ? 13.741 -16.732 8.484 1.00 0.00 ? ? ? ? ? 120 GLU A C 3 ATOM 6395 O O . GLU A 1 120 ? 14.838 -16.931 7.964 1.00 0.00 ? ? ? ? ? 120 GLU A O 3 ATOM 6396 C CB . GLU A 1 120 ? 12.565 -18.613 9.683 1.00 0.00 ? ? ? ? ? 120 GLU A CB 3 ATOM 6397 C CG . GLU A 1 120 ? 11.923 -18.673 8.296 1.00 0.00 ? ? ? ? ? 120 GLU A CG 3 ATOM 6398 C CD . GLU A 1 120 ? 11.079 -19.939 8.136 1.00 0.00 ? ? ? ? ? 120 GLU A CD 3 ATOM 6399 O OE1 . GLU A 1 120 ? 9.853 -19.834 8.355 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 3 ATOM 6400 O OE2 . GLU A 1 120 ? 11.679 -20.982 7.798 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 3 ATOM 6401 H H . GLU A 1 120 ? 11.726 -16.353 10.581 1.00 0.00 ? ? ? ? ? 120 GLU A H 3 ATOM 6402 H HA . GLU A 1 120 ? 14.323 -17.589 10.378 1.00 0.00 ? ? ? ? ? 120 GLU A HA 3 ATOM 6403 H HB2 . GLU A 1 120 ? 13.193 -19.490 9.836 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 3 ATOM 6404 H HB3 . GLU A 1 120 ? 11.788 -18.640 10.448 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 3 ATOM 6405 H HG2 . GLU A 1 120 ? 11.299 -17.793 8.141 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 3 ATOM 6406 H HG3 . GLU A 1 120 ? 12.700 -18.650 7.531 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 3 ATOM 6407 N N . VAL A 1 121 ? 12.777 -15.999 7.945 1.00 0.00 ? ? ? ? ? 121 VAL A N 3 ATOM 6408 C CA . VAL A 1 121 ? 12.958 -15.357 6.655 1.00 0.00 ? ? ? ? ? 121 VAL A CA 3 ATOM 6409 C C . VAL A 1 121 ? 13.982 -14.228 6.790 1.00 0.00 ? ? ? ? ? 121 VAL A C 3 ATOM 6410 O O . VAL A 1 121 ? 13.791 -13.304 7.580 1.00 0.00 ? ? ? ? ? 121 VAL A O 3 ATOM 6411 C CB . VAL A 1 121 ? 11.609 -14.879 6.114 1.00 0.00 ? ? ? ? ? 121 VAL A CB 3 ATOM 6412 C CG1 . VAL A 1 121 ? 11.088 -13.686 6.919 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 3 ATOM 6413 C CG2 . VAL A 1 121 ? 11.704 -14.537 4.626 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 3 ATOM 6414 H H . VAL A 1 121 ? 11.888 -15.842 8.375 1.00 0.00 ? ? ? ? ? 121 VAL A H 3 ATOM 6415 H HA . VAL A 1 121 ? 13.351 -16.106 5.967 1.00 0.00 ? ? ? ? ? 121 VAL A HA 3 ATOM 6416 H HB . VAL A 1 121 ? 10.895 -15.695 6.226 1.00 0.00 ? ? ? ? ? 121 VAL A HB 3 ATOM 6417 H HG11 . VAL A 1 121 ? 11.322 -12.762 6.391 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 3 ATOM 6418 H HG12 . VAL A 1 121 ? 10.008 -13.773 7.039 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 3 ATOM 6419 H HG13 . VAL A 1 121 ? 11.563 -13.674 7.900 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 3 ATOM 6420 H HG21 . VAL A 1 121 ? 11.368 -15.390 4.036 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 3 ATOM 6421 H HG22 . VAL A 1 121 ? 11.073 -13.675 4.410 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 3 ATOM 6422 H HG23 . VAL A 1 121 ? 12.738 -14.304 4.372 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 3 ATOM 6423 N N . PRO A 1 122 ? 15.073 -14.342 5.987 1.00 0.00 ? ? ? ? ? 122 PRO A N 3 ATOM 6424 C CA . PRO A 1 122 ? 16.127 -13.342 6.010 1.00 0.00 ? ? ? ? ? 122 PRO A CA 3 ATOM 6425 C C . PRO A 1 122 ? 15.688 -12.065 5.290 1.00 0.00 ? ? ? ? ? 122 PRO A C 3 ATOM 6426 O O . PRO A 1 122 ? 14.808 -12.105 4.432 1.00 0.00 ? ? ? ? ? 122 PRO A O 3 ATOM 6427 C CB . PRO A 1 122 ? 17.321 -14.014 5.353 1.00 0.00 ? ? ? ? ? 122 PRO A CB 3 ATOM 6428 C CG . PRO A 1 122 ? 16.760 -15.191 4.572 1.00 0.00 ? ? ? ? ? 122 PRO A CG 3 ATOM 6429 C CD . PRO A 1 122 ? 15.332 -15.422 5.040 1.00 0.00 ? ? ? ? ? 122 PRO A CD 3 ATOM 6430 H HA . PRO A 1 122 ? 16.327 -13.070 6.952 1.00 0.00 ? ? ? ? ? 122 PRO A HA 3 ATOM 6431 H HB2 . PRO A 1 122 ? 17.845 -13.321 4.693 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 3 ATOM 6432 H HB3 . PRO A 1 122 ? 18.042 -14.348 6.099 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 3 ATOM 6433 H HG2 . PRO A 1 122 ? 16.782 -14.984 3.502 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 3 ATOM 6434 H HG3 . PRO A 1 122 ? 17.365 -16.082 4.737 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 3 ATOM 6435 H HD2 . PRO A 1 122 ? 14.632 -15.392 4.205 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 3 ATOM 6436 H HD3 . PRO A 1 122 ? 15.224 -16.398 5.512 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 3 ATOM 6437 N N . ARG A 1 123 ? 16.320 -10.964 5.667 1.00 0.00 ? ? ? ? ? 123 ARG A N 3 ATOM 6438 C CA . ARG A 1 123 ? 16.006 -9.678 5.067 1.00 0.00 ? ? ? ? ? 123 ARG A CA 3 ATOM 6439 C C . ARG A 1 123 ? 16.235 -9.727 3.555 1.00 0.00 ? ? ? ? ? 123 ARG A C 3 ATOM 6440 O O . ARG A 1 123 ? 15.579 -9.011 2.801 1.00 0.00 ? ? ? ? ? 123 ARG A O 3 ATOM 6441 C CB . ARG A 1 123 ? 16.864 -8.565 5.671 1.00 0.00 ? ? ? ? ? 123 ARG A CB 3 ATOM 6442 C CG . ARG A 1 123 ? 18.301 -9.039 5.893 1.00 0.00 ? ? ? ? ? 123 ARG A CG 3 ATOM 6443 C CD . ARG A 1 123 ? 18.530 -9.429 7.355 1.00 0.00 ? ? ? ? ? 123 ARG A CD 3 ATOM 6444 N NE . ARG A 1 123 ? 19.386 -8.420 8.019 1.00 0.00 ? ? ? ? ? 123 ARG A NE 3 ATOM 6445 C CZ . ARG A 1 123 ? 19.706 -8.446 9.321 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 3 ATOM 6446 N NH1 . ARG A 1 123 ? 19.242 -9.429 10.105 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 3 ATOM 6447 N NH2 . ARG A 1 123 ? 20.489 -7.490 9.837 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 3 ATOM 6448 H H . ARG A 1 123 ? 17.035 -10.941 6.366 1.00 0.00 ? ? ? ? ? 123 ARG A H 3 ATOM 6449 H HA . ARG A 1 123 ? 14.954 -9.513 5.299 1.00 0.00 ? ? ? ? ? 123 ARG A HA 3 ATOM 6450 H HB2 . ARG A 1 123 ? 16.861 -7.699 5.008 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 3 ATOM 6451 H HB3 . ARG A 1 123 ? 16.433 -8.241 6.618 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 3 ATOM 6452 H HG2 . ARG A 1 123 ? 18.510 -9.893 5.249 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 3 ATOM 6453 H HG3 . ARG A 1 123 ? 18.997 -8.249 5.611 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 3 ATOM 6454 H HD2 . ARG A 1 123 ? 17.574 -9.505 7.874 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 3 ATOM 6455 H HD3 . ARG A 1 123 ? 19.001 -10.410 7.409 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 3 ATOM 6456 H HE . ARG A 1 123 ? 19.748 -7.673 7.463 1.00 0.00 ? ? ? ? ? 123 ARG A HE 3 ATOM 6457 H HH11 . ARG A 1 123 ? 18.658 -10.143 9.719 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 3 ATOM 6458 H HH12 . ARG A 1 123 ? 19.481 -9.448 11.076 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 3 ATOM 6459 H HH21 . ARG A 1 123 ? 20.834 -6.756 9.252 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 3 ATOM 6460 H HH22 . ARG A 1 123 ? 20.727 -7.509 10.808 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 3 ATOM 6461 N N . ASN A 1 124 ? 17.169 -10.579 3.158 1.00 0.00 ? ? ? ? ? 124 ASN A N 3 ATOM 6462 C CA . ASN A 1 124 ? 17.493 -10.730 1.749 1.00 0.00 ? ? ? ? ? 124 ASN A CA 3 ATOM 6463 C C . ASN A 1 124 ? 16.291 -11.329 1.016 1.00 0.00 ? ? ? ? ? 124 ASN A C 3 ATOM 6464 O O . ASN A 1 124 ? 16.085 -11.061 -0.167 1.00 0.00 ? ? ? ? ? 124 ASN A O 3 ATOM 6465 C CB . ASN A 1 124 ? 18.682 -11.673 1.556 1.00 0.00 ? ? ? ? ? 124 ASN A CB 3 ATOM 6466 C CG . ASN A 1 124 ? 19.152 -11.672 0.100 1.00 0.00 ? ? ? ? ? 124 ASN A CG 3 ATOM 6467 O OD1 . ASN A 1 124 ? 18.740 -10.859 -0.711 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 3 ATOM 6468 N ND2 . ASN A 1 124 ? 20.036 -12.624 -0.184 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 3 ATOM 6469 H H . ASN A 1 124 ? 17.698 -11.158 3.778 1.00 0.00 ? ? ? ? ? 124 ASN A H 3 ATOM 6470 H HA . ASN A 1 124 ? 17.736 -9.726 1.402 1.00 0.00 ? ? ? ? ? 124 ASN A HA 3 ATOM 6471 H HB2 . ASN A 1 124 ? 19.502 -11.368 2.207 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 3 ATOM 6472 H HB3 . ASN A 1 124 ? 18.401 -12.684 1.850 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 3 ATOM 6473 H HD21 . ASN A 1 124 ? 20.333 -13.259 0.529 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 3 ATOM 6474 H HD22 . ASN A 1 124 ? 20.403 -12.705 -1.111 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 3 ATOM 6475 N N . LYS A 1 125 ? 15.529 -12.129 1.748 1.00 0.00 ? ? ? ? ? 125 LYS A N 3 ATOM 6476 C CA . LYS A 1 125 ? 14.354 -12.767 1.181 1.00 0.00 ? ? ? ? ? 125 LYS A CA 3 ATOM 6477 C C . LYS A 1 125 ? 13.137 -11.863 1.389 1.00 0.00 ? ? ? ? ? 125 LYS A C 3 ATOM 6478 O O . LYS A 1 125 ? 12.128 -12.005 0.700 1.00 0.00 ? ? ? ? ? 125 LYS A O 3 ATOM 6479 C CB . LYS A 1 125 ? 14.179 -14.175 1.755 1.00 0.00 ? ? ? ? ? 125 LYS A CB 3 ATOM 6480 C CG . LYS A 1 125 ? 15.445 -15.011 1.551 1.00 0.00 ? ? ? ? ? 125 LYS A CG 3 ATOM 6481 C CD . LYS A 1 125 ? 15.462 -15.649 0.160 1.00 0.00 ? ? ? ? ? 125 LYS A CD 3 ATOM 6482 C CE . LYS A 1 125 ? 16.267 -16.950 0.164 1.00 0.00 ? ? ? ? ? 125 LYS A CE 3 ATOM 6483 N NZ . LYS A 1 125 ? 16.396 -17.483 -1.211 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 3 ATOM 6484 H H . LYS A 1 125 ? 15.704 -12.341 2.709 1.00 0.00 ? ? ? ? ? 125 LYS A H 3 ATOM 6485 H HA . LYS A 1 125 ? 14.525 -12.875 0.110 1.00 0.00 ? ? ? ? ? 125 LYS A HA 3 ATOM 6486 H HB2 . LYS A 1 125 ? 13.948 -14.112 2.818 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 3 ATOM 6487 H HB3 . LYS A 1 125 ? 13.333 -14.665 1.274 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 3 ATOM 6488 H HG2 . LYS A 1 125 ? 16.325 -14.381 1.676 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 3 ATOM 6489 H HG3 . LYS A 1 125 ? 15.498 -15.788 2.313 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 3 ATOM 6490 H HD2 . LYS A 1 125 ? 14.440 -15.850 -0.164 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 3 ATOM 6491 H HD3 . LYS A 1 125 ? 15.892 -14.952 -0.558 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 3 ATOM 6492 H HE2 . LYS A 1 125 ? 17.256 -16.770 0.585 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 3 ATOM 6493 H HE3 . LYS A 1 125 ? 15.778 -17.686 0.802 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 3 ATOM 6494 H HZ1 . LYS A 1 125 ? 15.871 -16.911 -1.841 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 3 ATOM 6495 H HZ2 . LYS A 1 125 ? 17.359 -17.480 -1.480 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 3 ATOM 6496 H HZ3 . LYS A 1 125 ? 16.046 -18.419 -1.239 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 3 ATOM 6497 N N . VAL A 1 126 ? 13.272 -10.954 2.343 1.00 0.00 ? ? ? ? ? 126 VAL A N 3 ATOM 6498 C CA . VAL A 1 126 ? 12.196 -10.027 2.651 1.00 0.00 ? ? ? ? ? 126 VAL A CA 3 ATOM 6499 C C . VAL A 1 126 ? 12.122 -8.957 1.559 1.00 0.00 ? ? ? ? ? 126 VAL A C 3 ATOM 6500 O O . VAL A 1 126 ? 13.106 -8.268 1.293 1.00 0.00 ? ? ? ? ? 126 VAL A O 3 ATOM 6501 C CB . VAL A 1 126 ? 12.396 -9.440 4.050 1.00 0.00 ? ? ? ? ? 126 VAL A CB 3 ATOM 6502 C CG1 . VAL A 1 126 ? 11.448 -8.263 4.291 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 3 ATOM 6503 C CG2 . VAL A 1 126 ? 12.221 -10.514 5.125 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 3 ATOM 6504 H H . VAL A 1 126 ? 14.096 -10.845 2.899 1.00 0.00 ? ? ? ? ? 126 VAL A H 3 ATOM 6505 H HA . VAL A 1 126 ? 11.265 -10.592 2.652 1.00 0.00 ? ? ? ? ? 126 VAL A HA 3 ATOM 6506 H HB . VAL A 1 126 ? 13.417 -9.065 4.114 1.00 0.00 ? ? ? ? ? 126 VAL A HB 3 ATOM 6507 H HG11 . VAL A 1 126 ? 11.514 -7.567 3.455 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 3 ATOM 6508 H HG12 . VAL A 1 126 ? 10.426 -8.631 4.377 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 3 ATOM 6509 H HG13 . VAL A 1 126 ? 11.729 -7.753 5.212 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 3 ATOM 6510 H HG21 . VAL A 1 126 ? 11.671 -11.358 4.709 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 3 ATOM 6511 H HG22 . VAL A 1 126 ? 13.200 -10.851 5.465 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 3 ATOM 6512 H HG23 . VAL A 1 126 ? 11.667 -10.099 5.967 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 3 ATOM 6513 N N . MET A 1 127 ? 10.947 -8.853 0.956 1.00 0.00 ? ? ? ? ? 127 MET A N 3 ATOM 6514 C CA . MET A 1 127 ? 10.732 -7.879 -0.101 1.00 0.00 ? ? ? ? ? 127 MET A CA 3 ATOM 6515 C C . MET A 1 127 ? 10.154 -6.579 0.461 1.00 0.00 ? ? ? ? ? 127 MET A C 3 ATOM 6516 O O . MET A 1 127 ? 9.060 -6.574 1.023 1.00 0.00 ? ? ? ? ? 127 MET A O 3 ATOM 6517 C CB . MET A 1 127 ? 9.770 -8.459 -1.140 1.00 0.00 ? ? ? ? ? 127 MET A CB 3 ATOM 6518 C CG . MET A 1 127 ? 9.561 -7.481 -2.298 1.00 0.00 ? ? ? ? ? 127 MET A CG 3 ATOM 6519 S SD . MET A 1 127 ? 8.202 -8.025 -3.319 1.00 0.00 ? ? ? ? ? 127 MET A SD 3 ATOM 6520 C CE . MET A 1 127 ? 6.846 -7.213 -2.489 1.00 0.00 ? ? ? ? ? 127 MET A CE 3 ATOM 6521 H H . MET A 1 127 ? 10.153 -9.418 1.179 1.00 0.00 ? ? ? ? ? 127 MET A H 3 ATOM 6522 H HA . MET A 1 127 ? 11.716 -7.692 -0.531 1.00 0.00 ? ? ? ? ? 127 MET A HA 3 ATOM 6523 H HB2 . MET A 1 127 ? 10.166 -9.400 -1.522 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 3 ATOM 6524 H HB3 . MET A 1 127 ? 8.813 -8.682 -0.671 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 3 ATOM 6525 H HG2 . MET A 1 127 ? 9.358 -6.483 -1.910 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 3 ATOM 6526 H HG3 . MET A 1 127 ? 10.470 -7.411 -2.896 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 3 ATOM 6527 H HE1 . MET A 1 127 ? 6.114 -6.884 -3.226 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 3 ATOM 6528 H HE2 . MET A 1 127 ? 6.375 -7.910 -1.795 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 3 ATOM 6529 H HE3 . MET A 1 127 ? 7.221 -6.351 -1.938 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 3 ATOM 6530 N N . GLU A 1 128 ? 10.915 -5.508 0.290 1.00 0.00 ? ? ? ? ? 128 GLU A N 3 ATOM 6531 C CA . GLU A 1 128 ? 10.492 -4.204 0.773 1.00 0.00 ? ? ? ? ? 128 GLU A CA 3 ATOM 6532 C C . GLU A 1 128 ? 10.027 -3.331 -0.395 1.00 0.00 ? ? ? ? ? 128 GLU A C 3 ATOM 6533 O O . GLU A 1 128 ? 10.753 -3.158 -1.372 1.00 0.00 ? ? ? ? ? 128 GLU A O 3 ATOM 6534 C CB . GLU A 1 128 ? 11.613 -3.520 1.557 1.00 0.00 ? ? ? ? ? 128 GLU A CB 3 ATOM 6535 C CG . GLU A 1 128 ? 11.785 -4.156 2.938 1.00 0.00 ? ? ? ? ? 128 GLU A CG 3 ATOM 6536 C CD . GLU A 1 128 ? 13.196 -3.920 3.479 1.00 0.00 ? ? ? ? ? 128 GLU A CD 3 ATOM 6537 O OE1 . GLU A 1 128 ? 14.005 -4.868 3.386 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 3 ATOM 6538 O OE2 . GLU A 1 128 ? 13.433 -2.797 3.974 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 3 ATOM 6539 H H . GLU A 1 128 ? 11.804 -5.521 -0.169 1.00 0.00 ? ? ? ? ? 128 GLU A H 3 ATOM 6540 H HA . GLU A 1 128 ? 9.656 -4.401 1.444 1.00 0.00 ? ? ? ? ? 128 GLU A HA 3 ATOM 6541 H HB2 . GLU A 1 128 ? 12.548 -3.593 1.000 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 3 ATOM 6542 H HB3 . GLU A 1 128 ? 11.390 -2.459 1.666 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 3 ATOM 6543 H HG2 . GLU A 1 128 ? 11.052 -3.738 3.628 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 3 ATOM 6544 H HG3 . GLU A 1 128 ? 11.589 -5.227 2.875 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 3 ATOM 6545 N N . HIS A 1 129 ? 8.819 -2.805 -0.254 1.00 0.00 ? ? ? ? ? 129 HIS A N 3 ATOM 6546 C CA . HIS A 1 129 ? 8.249 -1.954 -1.284 1.00 0.00 ? ? ? ? ? 129 HIS A CA 3 ATOM 6547 C C . HIS A 1 129 ? 7.811 -0.624 -0.667 1.00 0.00 ? ? ? ? ? 129 HIS A C 3 ATOM 6548 O O . HIS A 1 129 ? 6.870 -0.582 0.124 1.00 0.00 ? ? ? ? ? 129 HIS A O 3 ATOM 6549 C CB . HIS A 1 129 ? 7.111 -2.672 -2.013 1.00 0.00 ? ? ? ? ? 129 HIS A CB 3 ATOM 6550 C CG . HIS A 1 129 ? 6.766 -2.071 -3.354 1.00 0.00 ? ? ? ? ? 129 HIS A CG 3 ATOM 6551 N ND1 . HIS A 1 129 ? 7.613 -2.136 -4.447 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 3 ATOM 6552 C CD2 . HIS A 1 129 ? 5.656 -1.393 -3.768 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 3 ATOM 6553 C CE1 . HIS A 1 129 ? 7.030 -1.522 -5.466 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 3 ATOM 6554 N NE2 . HIS A 1 129 ? 5.818 -1.061 -5.043 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 3 ATOM 6555 H H . HIS A 1 129 ? 8.235 -2.951 0.545 1.00 0.00 ? ? ? ? ? 129 HIS A H 3 ATOM 6556 H HA . HIS A 1 129 ? 9.041 -1.766 -2.008 1.00 0.00 ? ? ? ? ? 129 HIS A HA 3 ATOM 6557 H HB2 . HIS A 1 129 ? 7.387 -3.717 -2.155 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 3 ATOM 6558 H HB3 . HIS A 1 129 ? 6.224 -2.660 -1.381 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 3 ATOM 6559 H HD1 . HIS A 1 129 ? 8.512 -2.574 -4.464 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 3 ATOM 6560 H HD2 . HIS A 1 129 ? 4.785 -1.162 -3.155 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 3 ATOM 6561 H HE1 . HIS A 1 129 ? 7.447 -1.405 -6.466 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 3 ATOM 6562 N N . ARG A 1 130 ? 8.515 0.430 -1.053 1.00 0.00 ? ? ? ? ? 130 ARG A N 3 ATOM 6563 C CA . ARG A 1 130 ? 8.212 1.758 -0.547 1.00 0.00 ? ? ? ? ? 130 ARG A CA 3 ATOM 6564 C C . ARG A 1 130 ? 7.146 2.427 -1.419 1.00 0.00 ? ? ? ? ? 130 ARG A C 3 ATOM 6565 O O . ARG A 1 130 ? 7.289 2.493 -2.639 1.00 0.00 ? ? ? ? ? 130 ARG A O 3 ATOM 6566 C CB . ARG A 1 130 ? 9.464 2.637 -0.521 1.00 0.00 ? ? ? ? ? 130 ARG A CB 3 ATOM 6567 C CG . ARG A 1 130 ? 10.285 2.383 0.745 1.00 0.00 ? ? ? ? ? 130 ARG A CG 3 ATOM 6568 C CD . ARG A 1 130 ? 11.750 2.108 0.402 1.00 0.00 ? ? ? ? ? 130 ARG A CD 3 ATOM 6569 N NE . ARG A 1 130 ? 12.436 3.374 0.058 1.00 0.00 ? ? ? ? ? 130 ARG A NE 3 ATOM 6570 C CZ . ARG A 1 130 ? 13.749 3.474 -0.187 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 3 ATOM 6571 N NH1 . ARG A 1 130 ? 14.527 2.385 -0.128 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 3 ATOM 6572 N NH2 . ARG A 1 130 ? 14.285 4.664 -0.492 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 3 ATOM 6573 H H . ARG A 1 130 ? 9.280 0.387 -1.696 1.00 0.00 ? ? ? ? ? 130 ARG A H 3 ATOM 6574 H HA . ARG A 1 130 ? 7.844 1.594 0.465 1.00 0.00 ? ? ? ? ? 130 ARG A HA 3 ATOM 6575 H HB2 . ARG A 1 130 ? 10.074 2.434 -1.401 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 3 ATOM 6576 H HB3 . ARG A 1 130 ? 9.176 3.688 -0.567 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 3 ATOM 6577 H HG2 . ARG A 1 130 ? 10.218 3.248 1.406 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 3 ATOM 6578 H HG3 . ARG A 1 130 ? 9.869 1.534 1.288 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 3 ATOM 6579 H HD2 . ARG A 1 130 ? 12.248 1.634 1.248 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 3 ATOM 6580 H HD3 . ARG A 1 130 ? 11.812 1.413 -0.435 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 3 ATOM 6581 H HE . ARG A 1 130 ? 11.884 4.206 0.006 1.00 0.00 ? ? ? ? ? 130 ARG A HE 3 ATOM 6582 H HH11 . ARG A 1 130 ? 14.127 1.497 0.099 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 3 ATOM 6583 H HH12 . ARG A 1 130 ? 15.507 2.460 -0.311 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 3 ATOM 6584 H HH21 . ARG A 1 130 ? 13.705 5.477 -0.536 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 3 ATOM 6585 H HH22 . ARG A 1 130 ? 15.265 4.739 -0.675 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 3 ATOM 6586 N N . LEU A 1 131 ? 6.102 2.905 -0.758 1.00 0.00 ? ? ? ? ? 131 LEU A N 3 ATOM 6587 C CA . LEU A 1 131 ? 5.013 3.566 -1.457 1.00 0.00 ? ? ? ? ? 131 LEU A CA 3 ATOM 6588 C C . LEU A 1 131 ? 5.118 5.077 -1.243 1.00 0.00 ? ? ? ? ? 131 LEU A C 3 ATOM 6589 O O . LEU A 1 131 ? 5.610 5.529 -0.210 1.00 0.00 ? ? ? ? ? 131 LEU A O 3 ATOM 6590 C CB . LEU A 1 131 ? 3.667 2.977 -1.031 1.00 0.00 ? ? ? ? ? 131 LEU A CB 3 ATOM 6591 C CG . LEU A 1 131 ? 2.937 2.142 -2.084 1.00 0.00 ? ? ? ? ? 131 LEU A CG 3 ATOM 6592 C CD1 . LEU A 1 131 ? 1.998 1.128 -1.426 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 3 ATOM 6593 C CD2 . LEU A 1 131 ? 2.202 3.038 -3.082 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 3 ATOM 6594 H H . LEU A 1 131 ? 5.994 2.847 0.234 1.00 0.00 ? ? ? ? ? 131 LEU A H 3 ATOM 6595 H HA . LEU A 1 131 ? 5.134 3.358 -2.520 1.00 0.00 ? ? ? ? ? 131 LEU A HA 3 ATOM 6596 H HB2 . LEU A 1 131 ? 3.828 2.355 -0.150 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 3 ATOM 6597 H HB3 . LEU A 1 131 ? 3.014 3.796 -0.728 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 3 ATOM 6598 H HG . LEU A 1 131 ? 3.679 1.575 -2.646 1.00 0.00 ? ? ? ? ? 131 LEU A HG 3 ATOM 6599 H HD11 . LEU A 1 131 ? 1.035 1.141 -1.935 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 3 ATOM 6600 H HD12 . LEU A 1 131 ? 2.433 0.131 -1.497 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 3 ATOM 6601 H HD13 . LEU A 1 131 ? 1.859 1.390 -0.377 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 3 ATOM 6602 H HD21 . LEU A 1 131 ? 2.116 2.523 -4.039 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 3 ATOM 6603 H HD22 . LEU A 1 131 ? 1.206 3.266 -2.702 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 3 ATOM 6604 H HD23 . LEU A 1 131 ? 2.760 3.965 -3.218 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 3 ATOM 6605 N N . ARG A 1 132 ? 4.649 5.818 -2.237 1.00 0.00 ? ? ? ? ? 132 ARG A N 3 ATOM 6606 C CA . ARG A 1 132 ? 4.684 7.269 -2.171 1.00 0.00 ? ? ? ? ? 132 ARG A CA 3 ATOM 6607 C C . ARG A 1 132 ? 3.285 7.844 -2.397 1.00 0.00 ? ? ? ? ? 132 ARG A C 3 ATOM 6608 O O . ARG A 1 132 ? 2.451 7.220 -3.052 1.00 0.00 ? ? ? ? ? 132 ARG A O 3 ATOM 6609 C CB . ARG A 1 132 ? 5.640 7.845 -3.217 1.00 0.00 ? ? ? ? ? 132 ARG A CB 3 ATOM 6610 C CG . ARG A 1 132 ? 5.075 7.676 -4.629 1.00 0.00 ? ? ? ? ? 132 ARG A CG 3 ATOM 6611 C CD . ARG A 1 132 ? 5.066 9.009 -5.379 1.00 0.00 ? ? ? ? ? 132 ARG A CD 3 ATOM 6612 N NE . ARG A 1 132 ? 5.651 8.835 -6.727 1.00 0.00 ? ? ? ? ? 132 ARG A NE 3 ATOM 6613 C CZ . ARG A 1 132 ? 5.752 9.816 -7.635 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 3 ATOM 6614 N NH1 . ARG A 1 132 ? 5.307 11.046 -7.344 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 3 ATOM 6615 N NH2 . ARG A 1 132 ? 6.297 9.566 -8.833 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 3 ATOM 6616 H H . ARG A 1 132 ? 4.251 5.442 -3.074 1.00 0.00 ? ? ? ? ? 132 ARG A H 3 ATOM 6617 H HA . ARG A 1 132 ? 5.043 7.493 -1.166 1.00 0.00 ? ? ? ? ? 132 ARG A HA 3 ATOM 6618 H HB2 . ARG A 1 132 ? 5.812 8.902 -3.015 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 3 ATOM 6619 H HB3 . ARG A 1 132 ? 6.606 7.345 -3.146 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 3 ATOM 6620 H HG2 . ARG A 1 132 ? 5.672 6.949 -5.179 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 3 ATOM 6621 H HG3 . ARG A 1 132 ? 4.061 7.279 -4.573 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 3 ATOM 6622 H HD2 . ARG A 1 132 ? 4.045 9.382 -5.462 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 3 ATOM 6623 H HD3 . ARG A 1 132 ? 5.633 9.754 -4.821 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 3 ATOM 6624 H HE . ARG A 1 132 ? 5.993 7.929 -6.976 1.00 0.00 ? ? ? ? ? 132 ARG A HE 3 ATOM 6625 H HH11 . ARG A 1 132 ? 4.900 11.232 -6.450 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 3 ATOM 6626 H HH12 . ARG A 1 132 ? 5.382 11.778 -8.021 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 3 ATOM 6627 H HH21 . ARG A 1 132 ? 6.629 8.648 -9.050 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 3 ATOM 6628 H HH22 . ARG A 1 132 ? 6.372 10.298 -9.510 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 3 ATOM 6629 N N . CYS A 1 133 ? 3.070 9.028 -1.842 1.00 0.00 ? ? ? ? ? 133 CYS A N 3 ATOM 6630 C CA . CYS A 1 133 ? 1.786 9.695 -1.975 1.00 0.00 ? ? ? ? ? 133 CYS A CA 3 ATOM 6631 C C . CYS A 1 133 ? 1.775 10.457 -3.301 1.00 0.00 ? ? ? ? ? 133 CYS A C 3 ATOM 6632 O O . CYS A 1 133 ? 2.829 10.722 -3.877 1.00 0.00 ? ? ? ? ? 133 CYS A O 3 ATOM 6633 C CB . CYS A 1 133 ? 1.500 10.614 -0.785 1.00 0.00 ? ? ? ? ? 133 CYS A CB 3 ATOM 6634 S SG . CYS A 1 133 ? 2.876 11.801 -0.567 1.00 0.00 ? ? ? ? ? 133 CYS A SG 3 ATOM 6635 H H . CYS A 1 133 ? 3.753 9.529 -1.310 1.00 0.00 ? ? ? ? ? 133 CYS A H 3 ATOM 6636 H HA . CYS A 1 133 ? 1.025 8.914 -1.971 1.00 0.00 ? ? ? ? ? 133 CYS A HA 3 ATOM 6637 H HB2 . CYS A 1 133 ? 0.567 11.153 -0.948 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 3 ATOM 6638 H HB3 . CYS A 1 133 ? 1.373 10.022 0.121 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 3 ATOM 6639 H HG . CYS A 1 133 ? 2.587 12.546 -1.630 1.00 0.00 ? ? ? ? ? 133 CYS A HG 3 ATOM 6640 N N . HIS A 1 134 ? 0.573 10.790 -3.746 1.00 0.00 ? ? ? ? ? 134 HIS A N 3 ATOM 6641 C CA . HIS A 1 134 ? 0.411 11.517 -4.994 1.00 0.00 ? ? ? ? ? 134 HIS A CA 3 ATOM 6642 C C . HIS A 1 134 ? -0.387 12.797 -4.742 1.00 0.00 ? ? ? ? ? 134 HIS A C 3 ATOM 6643 O O . HIS A 1 134 ? -1.548 12.898 -5.138 1.00 0.00 ? ? ? ? ? 134 HIS A O 3 ATOM 6644 C CB . HIS A 1 134 ? -0.221 10.625 -6.064 1.00 0.00 ? ? ? ? ? 134 HIS A CB 3 ATOM 6645 C CG . HIS A 1 134 ? 0.635 10.441 -7.295 1.00 0.00 ? ? ? ? ? 134 HIS A CG 3 ATOM 6646 N ND1 . HIS A 1 134 ? 2.018 10.428 -7.250 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 3 ATOM 6647 C CD2 . HIS A 1 134 ? 0.290 10.263 -8.602 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 3 ATOM 6648 C CE1 . HIS A 1 134 ? 2.475 10.249 -8.481 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 3 ATOM 6649 N NE2 . HIS A 1 134 ? 1.402 10.148 -9.318 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 3 ATOM 6650 H H . HIS A 1 134 ? -0.280 10.571 -3.271 1.00 0.00 ? ? ? ? ? 134 HIS A H 3 ATOM 6651 H HA . HIS A 1 134 ? 1.412 11.784 -5.332 1.00 0.00 ? ? ? ? ? 134 HIS A HA 3 ATOM 6652 H HB2 . HIS A 1 134 ? -0.431 9.647 -5.631 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 3 ATOM 6653 H HB3 . HIS A 1 134 ? -1.178 11.054 -6.361 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 3 ATOM 6654 H HD1 . HIS A 1 134 ? 2.578 10.534 -6.428 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 3 ATOM 6655 H HD2 . HIS A 1 134 ? -0.726 10.222 -8.993 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 3 ATOM 6656 H HE1 . HIS A 1 134 ? 3.523 10.193 -8.774 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 3 ATOM 6657 N N . THR A 1 135 ? 0.266 13.744 -4.085 1.00 0.00 ? ? ? ? ? 135 THR A N 3 ATOM 6658 C CA . THR A 1 135 ? -0.369 15.014 -3.775 1.00 0.00 ? ? ? ? ? 135 THR A CA 3 ATOM 6659 C C . THR A 1 135 ? -0.892 15.674 -5.052 1.00 0.00 ? ? ? ? ? 135 THR A C 3 ATOM 6660 O O . THR A 1 135 ? -0.167 15.786 -6.040 1.00 0.00 ? ? ? ? ? 135 THR A O 3 ATOM 6661 C CB . THR A 1 135 ? 0.643 15.876 -3.017 1.00 0.00 ? ? ? ? ? 135 THR A CB 3 ATOM 6662 O OG1 . THR A 1 135 ? 1.651 16.159 -3.983 1.00 0.00 ? ? ? ? ? 135 THR A OG1 3 ATOM 6663 C CG2 . THR A 1 135 ? 1.379 15.093 -1.928 1.00 0.00 ? ? ? ? ? 135 THR A CG2 3 ATOM 6664 H H . THR A 1 135 ? 1.209 13.654 -3.766 1.00 0.00 ? ? ? ? ? 135 THR A H 3 ATOM 6665 H HA . THR A 1 135 ? -1.232 14.821 -3.138 1.00 0.00 ? ? ? ? ? 135 THR A HA 3 ATOM 6666 H HB . THR A 1 135 ? 0.165 16.763 -2.602 1.00 0.00 ? ? ? ? ? 135 THR A HB 3 ATOM 6667 H HG1 . THR A 1 135 ? 2.143 15.321 -4.220 1.00 0.00 ? ? ? ? ? 135 THR A HG1 3 ATOM 6668 H HG21 . THR A 1 135 ? 1.687 15.774 -1.135 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 3 ATOM 6669 H HG22 . THR A 1 135 ? 0.716 14.332 -1.516 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 3 ATOM 6670 H HG23 . THR A 1 135 ? 2.259 14.613 -2.357 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 3 ATOM 6671 N N . VAL A 1 136 ? -2.147 16.094 -4.992 1.00 0.00 ? ? ? ? ? 136 VAL A N 3 ATOM 6672 C CA . VAL A 1 136 ? -2.776 16.739 -6.131 1.00 0.00 ? ? ? ? ? 136 VAL A CA 3 ATOM 6673 C C . VAL A 1 136 ? -3.598 17.935 -5.645 1.00 0.00 ? ? ? ? ? 136 VAL A C 3 ATOM 6674 O O . VAL A 1 136 ? -4.198 17.886 -4.573 1.00 0.00 ? ? ? ? ? 136 VAL A O 3 ATOM 6675 C CB . VAL A 1 136 ? -3.607 15.722 -6.916 1.00 0.00 ? ? ? ? ? 136 VAL A CB 3 ATOM 6676 C CG1 . VAL A 1 136 ? -4.399 16.406 -8.033 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 3 ATOM 6677 C CG2 . VAL A 1 136 ? -2.723 14.606 -7.476 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 3 ATOM 6678 H H . VAL A 1 136 ? -2.731 15.999 -4.185 1.00 0.00 ? ? ? ? ? 136 VAL A H 3 ATOM 6679 H HA . VAL A 1 136 ? -1.982 17.102 -6.784 1.00 0.00 ? ? ? ? ? 136 VAL A HA 3 ATOM 6680 H HB . VAL A 1 136 ? -4.321 15.270 -6.228 1.00 0.00 ? ? ? ? ? 136 VAL A HB 3 ATOM 6681 H HG11 . VAL A 1 136 ? -3.769 16.507 -8.916 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 3 ATOM 6682 H HG12 . VAL A 1 136 ? -5.275 15.805 -8.278 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 3 ATOM 6683 H HG13 . VAL A 1 136 ? -4.718 17.394 -7.700 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 3 ATOM 6684 H HG21 . VAL A 1 136 ? -3.324 13.710 -7.632 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 3 ATOM 6685 H HG22 . VAL A 1 136 ? -2.293 14.925 -8.425 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 3 ATOM 6686 H HG23 . VAL A 1 136 ? -1.922 14.388 -6.769 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 3 ATOM 6687 N N . GLU A 1 137 ? -3.599 18.981 -6.458 1.00 0.00 ? ? ? ? ? 137 GLU A N 3 ATOM 6688 C CA . GLU A 1 137 ? -4.337 20.188 -6.124 1.00 0.00 ? ? ? ? ? 137 GLU A CA 3 ATOM 6689 C C . GLU A 1 137 ? -5.843 19.933 -6.225 1.00 0.00 ? ? ? ? ? 137 GLU A C 3 ATOM 6690 O O . GLU A 1 137 ? -6.311 19.332 -7.190 1.00 0.00 ? ? ? ? ? 137 GLU A O 3 ATOM 6691 C CB . GLU A 1 137 ? -3.917 21.354 -7.021 1.00 0.00 ? ? ? ? ? 137 GLU A CB 3 ATOM 6692 C CG . GLU A 1 137 ? -3.996 22.682 -6.266 1.00 0.00 ? ? ? ? ? 137 GLU A CG 3 ATOM 6693 C CD . GLU A 1 137 ? -5.431 23.211 -6.236 1.00 0.00 ? ? ? ? ? 137 GLU A CD 3 ATOM 6694 O OE1 . GLU A 1 137 ? -5.973 23.446 -7.337 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 3 ATOM 6695 O OE2 . GLU A 1 137 ? -5.954 23.368 -5.111 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 3 ATOM 6696 H H . GLU A 1 137 ? -3.109 19.013 -7.329 1.00 0.00 ? ? ? ? ? 137 GLU A H 3 ATOM 6697 H HA . GLU A 1 137 ? -4.068 20.415 -5.093 1.00 0.00 ? ? ? ? ? 137 GLU A HA 3 ATOM 6698 H HB2 . GLU A 1 137 ? -2.900 21.194 -7.378 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 3 ATOM 6699 H HB3 . GLU A 1 137 ? -4.561 21.392 -7.900 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 3 ATOM 6700 H HG2 . GLU A 1 137 ? -3.632 22.548 -5.248 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 3 ATOM 6701 H HG3 . GLU A 1 137 ? -3.345 23.415 -6.744 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 3 ATOM 6702 N N . SER A 1 138 ? -6.559 20.405 -5.214 1.00 0.00 ? ? ? ? ? 138 SER A N 3 ATOM 6703 C CA . SER A 1 138 ? -8.001 20.236 -5.177 1.00 0.00 ? ? ? ? ? 138 SER A CA 3 ATOM 6704 C C . SER A 1 138 ? -8.671 21.246 -6.112 1.00 0.00 ? ? ? ? ? 138 SER A C 3 ATOM 6705 O O . SER A 1 138 ? -8.113 22.306 -6.388 1.00 0.00 ? ? ? ? ? 138 SER A O 3 ATOM 6706 C CB . SER A 1 138 ? -8.537 20.395 -3.753 1.00 0.00 ? ? ? ? ? 138 SER A CB 3 ATOM 6707 O OG . SER A 1 138 ? -9.907 20.015 -3.652 1.00 0.00 ? ? ? ? ? 138 SER A OG 3 ATOM 6708 H H . SER A 1 138 ? -6.170 20.893 -4.433 1.00 0.00 ? ? ? ? ? 138 SER A H 3 ATOM 6709 H HA . SER A 1 138 ? -8.182 19.218 -5.521 1.00 0.00 ? ? ? ? ? 138 SER A HA 3 ATOM 6710 H HB2 . SER A 1 138 ? -7.942 19.787 -3.071 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 3 ATOM 6711 H HB3 . SER A 1 138 ? -8.425 21.432 -3.436 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 3 ATOM 6712 H HG . SER A 1 138 ? -9.977 19.056 -3.379 1.00 0.00 ? ? ? ? ? 138 SER A HG 3 ATOM 6713 N N . SER A 1 139 ? -9.857 20.880 -6.573 1.00 0.00 ? ? ? ? ? 139 SER A N 3 ATOM 6714 C CA . SER A 1 139 ? -10.609 21.740 -7.471 1.00 0.00 ? ? ? ? ? 139 SER A CA 3 ATOM 6715 C C . SER A 1 139 ? -11.832 22.308 -6.750 1.00 0.00 ? ? ? ? ? 139 SER A C 3 ATOM 6716 O O . SER A 1 139 ? -12.965 21.943 -7.060 1.00 0.00 ? ? ? ? ? 139 SER A O 3 ATOM 6717 C CB . SER A 1 139 ? -11.039 20.982 -8.729 1.00 0.00 ? ? ? ? ? 139 SER A CB 3 ATOM 6718 O OG . SER A 1 139 ? -11.899 19.887 -8.424 1.00 0.00 ? ? ? ? ? 139 SER A OG 3 ATOM 6719 H H . SER A 1 139 ? -10.304 20.015 -6.344 1.00 0.00 ? ? ? ? ? 139 SER A H 3 ATOM 6720 H HA . SER A 1 139 ? -9.921 22.540 -7.747 1.00 0.00 ? ? ? ? ? 139 SER A HA 3 ATOM 6721 H HB2 . SER A 1 139 ? -11.549 21.665 -9.408 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 3 ATOM 6722 H HB3 . SER A 1 139 ? -10.155 20.614 -9.251 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 3 ATOM 6723 H HG . SER A 1 139 ? -12.755 19.973 -8.933 1.00 0.00 ? ? ? ? ? 139 SER A HG 3 ATOM 6724 N N . LYS A 1 140 ? -11.562 23.193 -5.802 1.00 0.00 ? ? ? ? ? 140 LYS A N 3 ATOM 6725 C CA . LYS A 1 140 ? -12.627 23.816 -5.034 1.00 0.00 ? ? ? ? ? 140 LYS A CA 3 ATOM 6726 C C . LYS A 1 140 ? -12.302 25.297 -4.827 1.00 0.00 ? ? ? ? ? 140 LYS A C 3 ATOM 6727 O O . LYS A 1 140 ? -11.210 25.639 -4.377 1.00 0.00 ? ? ? ? ? 140 LYS A O 3 ATOM 6728 C CB . LYS A 1 140 ? -12.866 23.051 -3.731 1.00 0.00 ? ? ? ? ? 140 LYS A CB 3 ATOM 6729 C CG . LYS A 1 140 ? -14.232 22.363 -3.741 1.00 0.00 ? ? ? ? ? 140 LYS A CG 3 ATOM 6730 C CD . LYS A 1 140 ? -14.113 20.914 -4.219 1.00 0.00 ? ? ? ? ? 140 LYS A CD 3 ATOM 6731 C CE . LYS A 1 140 ? -15.138 20.020 -3.518 1.00 0.00 ? ? ? ? ? 140 LYS A CE 3 ATOM 6732 N NZ . LYS A 1 140 ? -14.462 19.091 -2.585 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 3 ATOM 6733 H H . LYS A 1 140 ? -10.638 23.485 -5.556 1.00 0.00 ? ? ? ? ? 140 LYS A H 3 ATOM 6734 H HA . LYS A 1 140 ? -13.541 23.742 -5.623 1.00 0.00 ? ? ? ? ? 140 LYS A HA 3 ATOM 6735 H HB2 . LYS A 1 140 ? -12.081 22.307 -3.592 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 3 ATOM 6736 H HB3 . LYS A 1 140 ? -12.806 23.737 -2.886 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 3 ATOM 6737 H HG2 . LYS A 1 140 ? -14.662 22.385 -2.740 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 3 ATOM 6738 H HG3 . LYS A 1 140 ? -14.914 22.910 -4.392 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 3 ATOM 6739 H HD2 . LYS A 1 140 ? -14.265 20.870 -5.298 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 3 ATOM 6740 H HD3 . LYS A 1 140 ? -13.107 20.544 -4.023 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 3 ATOM 6741 H HE2 . LYS A 1 140 ? -15.854 20.635 -2.973 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 3 ATOM 6742 H HE3 . LYS A 1 140 ? -15.702 19.454 -4.259 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 3 ATOM 6743 H HZ1 . LYS A 1 140 ? -13.950 19.615 -1.905 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 3 ATOM 6744 H HZ2 . LYS A 1 140 ? -15.145 18.524 -2.125 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 3 ATOM 6745 H HZ3 . LYS A 1 140 ? -13.832 18.505 -3.096 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 3 ATOM 6746 N N . PRO A 1 141 ? -13.296 26.157 -5.174 1.00 0.00 ? ? ? ? ? 141 PRO A N 3 ATOM 6747 C CA . PRO A 1 141 ? -13.127 27.593 -5.031 1.00 0.00 ? ? ? ? ? 141 PRO A CA 3 ATOM 6748 C C . PRO A 1 141 ? -13.228 28.014 -3.563 1.00 0.00 ? ? ? ? ? 141 PRO A C 3 ATOM 6749 O O . PRO A 1 141 ? -14.227 28.599 -3.149 1.00 0.00 ? ? ? ? ? 141 PRO A O 3 ATOM 6750 C CB . PRO A 1 141 ? -14.213 28.206 -5.900 1.00 0.00 ? ? ? ? ? 141 PRO A CB 3 ATOM 6751 C CG . PRO A 1 141 ? -15.236 27.105 -6.127 1.00 0.00 ? ? ? ? ? 141 PRO A CG 3 ATOM 6752 C CD . PRO A 1 141 ? -14.603 25.788 -5.710 1.00 0.00 ? ? ? ? ? 141 PRO A CD 3 ATOM 6753 H HA . PRO A 1 141 ? -12.213 27.867 -5.331 1.00 0.00 ? ? ? ? ? 141 PRO A HA 3 ATOM 6754 H HB2 . PRO A 1 141 ? -14.667 29.066 -5.409 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 3 ATOM 6755 H HB3 . PRO A 1 141 ? -13.802 28.559 -6.846 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 3 ATOM 6756 H HG2 . PRO A 1 141 ? -16.138 27.296 -5.547 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 3 ATOM 6757 H HG3 . PRO A 1 141 ? -15.533 27.070 -7.176 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 3 ATOM 6758 H HD2 . PRO A 1 141 ? -15.208 25.278 -4.960 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 3 ATOM 6759 H HD3 . PRO A 1 141 ? -14.506 25.109 -6.557 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 3 ATOM 6760 N N . ASN A 1 142 ? -12.180 27.698 -2.817 1.00 0.00 ? ? ? ? ? 142 ASN A N 3 ATOM 6761 C CA . ASN A 1 142 ? -12.138 28.036 -1.404 1.00 0.00 ? ? ? ? ? 142 ASN A CA 3 ATOM 6762 C C . ASN A 1 142 ? -10.681 28.095 -0.941 1.00 0.00 ? ? ? ? ? 142 ASN A C 3 ATOM 6763 O O . ASN A 1 142 ? -10.205 29.143 -0.508 1.00 0.00 ? ? ? ? ? 142 ASN A O 3 ATOM 6764 C CB . ASN A 1 142 ? -12.859 26.980 -0.564 1.00 0.00 ? ? ? ? ? 142 ASN A CB 3 ATOM 6765 C CG . ASN A 1 142 ? -12.760 27.305 0.928 1.00 0.00 ? ? ? ? ? 142 ASN A CG 3 ATOM 6766 O OD1 . ASN A 1 142 ? -13.126 28.377 1.382 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 3 ATOM 6767 N ND2 . ASN A 1 142 ? -12.245 26.323 1.662 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 3 ATOM 6768 H H . ASN A 1 142 ? -11.371 27.222 -3.161 1.00 0.00 ? ? ? ? ? 142 ASN A H 3 ATOM 6769 H HA . ASN A 1 142 ? -12.640 29.000 -1.325 1.00 0.00 ? ? ? ? ? 142 ASN A HA 3 ATOM 6770 H HB2 . ASN A 1 142 ? -13.907 26.929 -0.859 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 3 ATOM 6771 H HB3 . ASN A 1 142 ? -12.425 25.999 -0.756 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 3 ATOM 6772 H HD21 . ASN A 1 142 ? -11.964 25.468 1.227 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 3 ATOM 6773 H HD22 . ASN A 1 142 ? -12.139 26.440 2.650 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 3 ATOM 6774 N N . SER A 1 143 ? -10.013 26.955 -1.048 1.00 0.00 ? ? ? ? ? 143 SER A N 3 ATOM 6775 C CA . SER A 1 143 ? -8.620 26.864 -0.646 1.00 0.00 ? ? ? ? ? 143 SER A CA 3 ATOM 6776 C C . SER A 1 143 ? -7.716 26.904 -1.879 1.00 0.00 ? ? ? ? ? 143 SER A C 3 ATOM 6777 O O . SER A 1 143 ? -8.201 26.907 -3.009 1.00 0.00 ? ? ? ? ? 143 SER A O 3 ATOM 6778 C CB . SER A 1 143 ? -8.362 25.589 0.161 1.00 0.00 ? ? ? ? ? 143 SER A CB 3 ATOM 6779 O OG . SER A 1 143 ? -7.212 25.708 0.994 1.00 0.00 ? ? ? ? ? 143 SER A OG 3 ATOM 6780 H H . SER A 1 143 ? -10.408 26.107 -1.401 1.00 0.00 ? ? ? ? ? 143 SER A H 3 ATOM 6781 H HA . SER A 1 143 ? -8.444 27.734 -0.014 1.00 0.00 ? ? ? ? ? 143 SER A HA 3 ATOM 6782 H HB2 . SER A 1 143 ? -9.234 25.367 0.776 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 3 ATOM 6783 H HB3 . SER A 1 143 ? -8.230 24.749 -0.521 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 3 ATOM 6784 H HG . SER A 1 143 ? -7.356 26.428 1.674 1.00 0.00 ? ? ? ? ? 143 SER A HG 3 ATOM 6785 N N . LEU A 1 144 ? -6.416 26.933 -1.620 1.00 0.00 ? ? ? ? ? 144 LEU A N 3 ATOM 6786 C CA . LEU A 1 144 ? -5.440 26.973 -2.695 1.00 0.00 ? ? ? ? ? 144 LEU A CA 3 ATOM 6787 C C . LEU A 1 144 ? -4.047 26.696 -2.123 1.00 0.00 ? ? ? ? ? 144 LEU A C 3 ATOM 6788 O O . LEU A 1 144 ? -3.678 27.246 -1.087 1.00 0.00 ? ? ? ? ? 144 LEU A O 3 ATOM 6789 C CB . LEU A 1 144 ? -5.539 28.294 -3.460 1.00 0.00 ? ? ? ? ? 144 LEU A CB 3 ATOM 6790 C CG . LEU A 1 144 ? -4.914 29.513 -2.779 1.00 0.00 ? ? ? ? ? 144 LEU A CG 3 ATOM 6791 C CD1 . LEU A 1 144 ? -3.525 29.807 -3.348 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 3 ATOM 6792 C CD2 . LEU A 1 144 ? -5.840 30.727 -2.871 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 3 ATOM 6793 H H . LEU A 1 144 ? -6.030 26.930 -0.697 1.00 0.00 ? ? ? ? ? 144 LEU A H 3 ATOM 6794 H HA . LEU A 1 144 ? -5.691 26.175 -3.394 1.00 0.00 ? ? ? ? ? 144 LEU A HA 3 ATOM 6795 H HB2 . LEU A 1 144 ? -5.065 28.163 -4.433 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 3 ATOM 6796 H HB3 . LEU A 1 144 ? -6.592 28.505 -3.645 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 3 ATOM 6797 H HG . LEU A 1 144 ? -4.787 29.284 -1.720 1.00 0.00 ? ? ? ? ? 144 LEU A HG 3 ATOM 6798 H HD11 . LEU A 1 144 ? -2.801 29.115 -2.916 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 3 ATOM 6799 H HD12 . LEU A 1 144 ? -3.542 29.686 -4.431 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 3 ATOM 6800 H HD13 . LEU A 1 144 ? -3.240 30.830 -3.101 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 3 ATOM 6801 H HD21 . LEU A 1 144 ? -6.868 30.391 -3.005 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 3 ATOM 6802 H HD22 . LEU A 1 144 ? -5.766 31.311 -1.953 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 3 ATOM 6803 H HD23 . LEU A 1 144 ? -5.546 31.345 -3.719 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 3 ATOM 6804 N N . MET A 1 145 ? -3.314 25.844 -2.824 1.00 0.00 ? ? ? ? ? 145 MET A N 3 ATOM 6805 C CA . MET A 1 145 ? -1.970 25.488 -2.400 1.00 0.00 ? ? ? ? ? 145 MET A CA 3 ATOM 6806 C C . MET A 1 145 ? -1.214 24.770 -3.519 1.00 0.00 ? ? ? ? ? 145 MET A C 3 ATOM 6807 O O . MET A 1 145 ? -1.214 23.541 -3.583 1.00 0.00 ? ? ? ? ? 145 MET A O 3 ATOM 6808 C CB . MET A 1 145 ? -2.047 24.581 -1.171 1.00 0.00 ? ? ? ? ? 145 MET A CB 3 ATOM 6809 C CG . MET A 1 145 ? -1.150 25.103 -0.047 1.00 0.00 ? ? ? ? ? 145 MET A CG 3 ATOM 6810 S SD . MET A 1 145 ? -1.461 24.192 1.456 1.00 0.00 ? ? ? ? ? 145 MET A SD 3 ATOM 6811 C CE . MET A 1 145 ? -0.656 25.260 2.639 1.00 0.00 ? ? ? ? ? 145 MET A CE 3 ATOM 6812 H H . MET A 1 145 ? -3.622 25.402 -3.666 1.00 0.00 ? ? ? ? ? 145 MET A H 3 ATOM 6813 H HA . MET A 1 145 ? -1.477 26.432 -2.166 1.00 0.00 ? ? ? ? ? 145 MET A HA 3 ATOM 6814 H HB2 . MET A 1 145 ? -3.078 24.523 -0.821 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 3 ATOM 6815 H HB3 . MET A 1 145 ? -1.745 23.569 -1.442 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 3 ATOM 6816 H HG2 . MET A 1 145 ? -0.102 25.004 -0.331 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 3 ATOM 6817 H HG3 . MET A 1 145 ? -1.337 26.164 0.116 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 3 ATOM 6818 H HE1 . MET A 1 145 ? -0.554 26.259 2.215 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 3 ATOM 6819 H HE2 . MET A 1 145 ? -1.253 25.309 3.549 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 3 ATOM 6820 H HE3 . MET A 1 145 ? 0.332 24.862 2.873 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 3 ATOM 6821 N N . LEU A 1 146 ? -0.588 25.566 -4.373 1.00 0.00 ? ? ? ? ? 146 LEU A N 3 ATOM 6822 C CA . LEU A 1 146 ? 0.170 25.021 -5.486 1.00 0.00 ? ? ? ? ? 146 LEU A CA 3 ATOM 6823 C C . LEU A 1 146 ? 1.065 23.888 -4.982 1.00 0.00 ? ? ? ? ? 146 LEU A C 3 ATOM 6824 O O . LEU A 1 146 ? 0.918 22.742 -5.404 1.00 0.00 ? ? ? ? ? 146 LEU A O 3 ATOM 6825 C CB . LEU A 1 146 ? 0.934 26.133 -6.209 1.00 0.00 ? ? ? ? ? 146 LEU A CB 3 ATOM 6826 C CG . LEU A 1 146 ? 0.584 26.337 -7.685 1.00 0.00 ? ? ? ? ? 146 LEU A CG 3 ATOM 6827 C CD1 . LEU A 1 146 ? 1.145 27.662 -8.203 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 3 ATOM 6828 C CD2 . LEU A 1 146 ? 1.049 25.148 -8.528 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 3 ATOM 6829 H H . LEU A 1 146 ? -0.594 26.564 -4.314 1.00 0.00 ? ? ? ? ? 146 LEU A H 3 ATOM 6830 H HA . LEU A 1 146 ? -0.545 24.607 -6.197 1.00 0.00 ? ? ? ? ? 146 LEU A HA 3 ATOM 6831 H HB2 . LEU A 1 146 ? 0.757 27.070 -5.682 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 3 ATOM 6832 H HB3 . LEU A 1 146 ? 2.000 25.921 -6.135 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 3 ATOM 6833 H HG . LEU A 1 146 ? -0.501 26.390 -7.774 1.00 0.00 ? ? ? ? ? 146 LEU A HG 3 ATOM 6834 H HD11 . LEU A 1 146 ? 1.078 28.417 -7.419 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 3 ATOM 6835 H HD12 . LEU A 1 146 ? 2.188 27.528 -8.490 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 3 ATOM 6836 H HD13 . LEU A 1 146 ? 0.569 27.987 -9.070 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 3 ATOM 6837 H HD21 . LEU A 1 146 ? 2.086 24.914 -8.286 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 3 ATOM 6838 H HD22 . LEU A 1 146 ? 0.422 24.283 -8.314 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 3 ATOM 6839 H HD23 . LEU A 1 146 ? 0.972 25.401 -9.586 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 3 ATOM 6840 N N . SER A 1 147 ? 1.972 24.247 -4.086 1.00 0.00 ? ? ? ? ? 147 SER A N 3 ATOM 6841 C CA . SER A 1 147 ? 2.891 23.274 -3.520 1.00 0.00 ? ? ? ? ? 147 SER A CA 3 ATOM 6842 C C . SER A 1 147 ? 3.798 22.711 -4.616 1.00 0.00 ? ? ? ? ? 147 SER A C 3 ATOM 6843 O O . SER A 1 147 ? 3.384 21.845 -5.385 1.00 0.00 ? ? ? ? ? 147 SER A O 3 ATOM 6844 C CB . SER A 1 147 ? 2.134 22.142 -2.823 1.00 0.00 ? ? ? ? ? 147 SER A CB 3 ATOM 6845 O OG . SER A 1 147 ? 1.421 22.601 -1.678 1.00 0.00 ? ? ? ? ? 147 SER A OG 3 ATOM 6846 H H . SER A 1 147 ? 2.085 25.181 -3.748 1.00 0.00 ? ? ? ? ? 147 SER A H 3 ATOM 6847 H HA . SER A 1 147 ? 3.477 23.825 -2.784 1.00 0.00 ? ? ? ? ? 147 SER A HA 3 ATOM 6848 H HB2 . SER A 1 147 ? 1.436 21.687 -3.526 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 3 ATOM 6849 H HB3 . SER A 1 147 ? 2.838 21.365 -2.525 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 3 ATOM 6850 H HG . SER A 1 147 ? 1.488 23.597 -1.610 1.00 0.00 ? ? ? ? ? 147 SER A HG 3 ATOM 6851 N N . GLY A 1 148 ? 5.019 23.226 -4.652 1.00 0.00 ? ? ? ? ? 148 GLY A N 3 ATOM 6852 C CA . GLY A 1 148 ? 5.988 22.785 -5.640 1.00 0.00 ? ? ? ? ? 148 GLY A CA 3 ATOM 6853 C C . GLY A 1 148 ? 5.950 21.264 -5.805 1.00 0.00 ? ? ? ? ? 148 GLY A C 3 ATOM 6854 O O . GLY A 1 148 ? 6.155 20.527 -4.843 1.00 0.00 ? ? ? ? ? 148 GLY A O 3 ATOM 6855 H H . GLY A 1 148 ? 5.347 23.930 -4.022 1.00 0.00 ? ? ? ? ? 148 GLY A H 3 ATOM 6856 H HA2 . GLY A 1 148 ? 5.779 23.263 -6.597 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 3 ATOM 6857 H HA3 . GLY A 1 148 ? 6.987 23.097 -5.339 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 3 ATOM 6858 N N . PRO A 1 149 ? 5.679 20.829 -7.065 1.00 0.00 ? ? ? ? ? 149 PRO A N 3 ATOM 6859 C CA . PRO A 1 149 ? 5.612 19.410 -7.368 1.00 0.00 ? ? ? ? ? 149 PRO A CA 3 ATOM 6860 C C . PRO A 1 149 ? 7.011 18.793 -7.418 1.00 0.00 ? ? ? ? ? 149 PRO A C 3 ATOM 6861 O O . PRO A 1 149 ? 8.007 19.510 -7.508 1.00 0.00 ? ? ? ? ? 149 PRO A O 3 ATOM 6862 C CB . PRO A 1 149 ? 4.878 19.326 -8.697 1.00 0.00 ? ? ? ? ? 149 PRO A CB 3 ATOM 6863 C CG . PRO A 1 149 ? 4.972 20.712 -9.313 1.00 0.00 ? ? ? ? ? 149 PRO A CG 3 ATOM 6864 C CD . PRO A 1 149 ? 5.432 21.674 -8.230 1.00 0.00 ? ? ? ? ? 149 PRO A CD 3 ATOM 6865 H HA . PRO A 1 149 ? 5.125 18.923 -6.644 1.00 0.00 ? ? ? ? ? 149 PRO A HA 3 ATOM 6866 H HB2 . PRO A 1 149 ? 5.332 18.578 -9.347 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 3 ATOM 6867 H HB3 . PRO A 1 149 ? 3.839 19.033 -8.551 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 3 ATOM 6868 H HG2 . PRO A 1 149 ? 5.674 20.712 -10.147 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 3 ATOM 6869 H HG3 . PRO A 1 149 ? 4.005 21.019 -9.711 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 3 ATOM 6870 H HD2 . PRO A 1 149 ? 6.333 22.208 -8.531 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 3 ATOM 6871 H HD3 . PRO A 1 149 ? 4.671 22.426 -8.019 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 3 ATOM 6872 N N . SER A 1 150 ? 7.043 17.470 -7.358 1.00 0.00 ? ? ? ? ? 150 SER A N 3 ATOM 6873 C CA . SER A 1 150 ? 8.303 16.748 -7.396 1.00 0.00 ? ? ? ? ? 150 SER A CA 3 ATOM 6874 C C . SER A 1 150 ? 8.386 15.905 -8.670 1.00 0.00 ? ? ? ? ? 150 SER A C 3 ATOM 6875 O O . SER A 1 150 ? 7.377 15.381 -9.139 1.00 0.00 ? ? ? ? ? 150 SER A O 3 ATOM 6876 C CB . SER A 1 150 ? 8.467 15.860 -6.161 1.00 0.00 ? ? ? ? ? 150 SER A CB 3 ATOM 6877 O OG . SER A 1 150 ? 9.461 14.858 -6.351 1.00 0.00 ? ? ? ? ? 150 SER A OG 3 ATOM 6878 H H . SER A 1 150 ? 6.228 16.894 -7.286 1.00 0.00 ? ? ? ? ? 150 SER A H 3 ATOM 6879 H HA . SER A 1 150 ? 9.076 17.517 -7.395 1.00 0.00 ? ? ? ? ? 150 SER A HA 3 ATOM 6880 H HB2 . SER A 1 150 ? 8.734 16.478 -5.303 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 3 ATOM 6881 H HB3 . SER A 1 150 ? 7.514 15.386 -5.927 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 3 ATOM 6882 H HG . SER A 1 150 ? 10.355 15.205 -6.068 1.00 0.00 ? ? ? ? ? 150 SER A HG 3 ATOM 6883 N N . SER A 1 151 ? 9.599 15.801 -9.195 1.00 0.00 ? ? ? ? ? 151 SER A N 3 ATOM 6884 C CA . SER A 1 151 ? 9.826 15.031 -10.405 1.00 0.00 ? ? ? ? ? 151 SER A CA 3 ATOM 6885 C C . SER A 1 151 ? 10.245 13.604 -10.047 1.00 0.00 ? ? ? ? ? 151 SER A C 3 ATOM 6886 O O . SER A 1 151 ? 11.432 13.284 -10.043 1.00 0.00 ? ? ? ? ? 151 SER A O 3 ATOM 6887 C CB . SER A 1 151 ? 10.890 15.690 -11.286 1.00 0.00 ? ? ? ? ? 151 SER A CB 3 ATOM 6888 O OG . SER A 1 151 ? 10.315 16.559 -12.258 1.00 0.00 ? ? ? ? ? 151 SER A OG 3 ATOM 6889 H H . SER A 1 151 ? 10.414 16.231 -8.807 1.00 0.00 ? ? ? ? ? 151 SER A H 3 ATOM 6890 H HA . SER A 1 151 ? 8.871 15.029 -10.930 1.00 0.00 ? ? ? ? ? 151 SER A HA 3 ATOM 6891 H HB2 . SER A 1 151 ? 11.581 16.255 -10.659 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 3 ATOM 6892 H HB3 . SER A 1 151 ? 11.473 14.919 -11.789 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 3 ATOM 6893 H HG . SER A 1 151 ? 10.967 17.276 -12.505 1.00 0.00 ? ? ? ? ? 151 SER A HG 3 ATOM 6894 N N . GLY A 1 152 ? 9.246 12.784 -9.753 1.00 0.00 ? ? ? ? ? 152 GLY A N 3 ATOM 6895 C CA . GLY A 1 152 ? 9.495 11.399 -9.394 1.00 0.00 ? ? ? ? ? 152 GLY A CA 3 ATOM 6896 C C . GLY A 1 152 ? 10.132 10.637 -10.558 1.00 0.00 ? ? ? ? ? 152 GLY A C 3 ATOM 6897 O O . GLY A 1 152 ? 11.162 11.052 -11.087 1.00 0.00 ? ? ? ? ? 152 GLY A O 3 ATOM 6898 H H . GLY A 1 152 ? 8.283 13.053 -9.759 1.00 0.00 ? ? ? ? ? 152 GLY A H 3 ATOM 6899 H HA2 . GLY A 1 152 ? 10.152 11.357 -8.525 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 3 ATOM 6900 H HA3 . GLY A 1 152 ? 8.559 10.919 -9.110 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 3 ATOM 6901 N N . GLY A 1 1 ? 10.717 9.421 -19.634 1.00 0.00 ? ? ? ? ? 1 GLY A N 4 ATOM 6902 C CA . GLY A 1 1 ? 9.646 8.524 -19.236 1.00 0.00 ? ? ? ? ? 1 GLY A CA 4 ATOM 6903 C C . GLY A 1 1 ? 8.433 8.675 -20.157 1.00 0.00 ? ? ? ? ? 1 GLY A C 4 ATOM 6904 O O . GLY A 1 1 ? 8.238 7.873 -21.069 1.00 0.00 ? ? ? ? ? 1 GLY A O 4 ATOM 6905 H 1H . GLY A 1 1 ? 11.590 9.268 -19.172 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 4 ATOM 6906 H HA2 . GLY A 1 1 ? 10.001 7.494 -19.263 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 4 ATOM 6907 H HA3 . GLY A 1 1 ? 9.354 8.734 -18.207 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 4 ATOM 6908 N N . SER A 1 2 ? 7.650 9.709 -19.887 1.00 0.00 ? ? ? ? ? 2 SER A N 4 ATOM 6909 C CA . SER A 1 2 ? 6.462 9.975 -20.679 1.00 0.00 ? ? ? ? ? 2 SER A CA 4 ATOM 6910 C C . SER A 1 2 ? 5.477 8.811 -20.554 1.00 0.00 ? ? ? ? ? 2 SER A C 4 ATOM 6911 O O . SER A 1 2 ? 5.883 7.671 -20.335 1.00 0.00 ? ? ? ? ? 2 SER A O 4 ATOM 6912 C CB . SER A 1 2 ? 6.821 10.211 -22.148 1.00 0.00 ? ? ? ? ? 2 SER A CB 4 ATOM 6913 O OG . SER A 1 2 ? 6.957 11.598 -22.448 1.00 0.00 ? ? ? ? ? 2 SER A OG 4 ATOM 6914 H H . SER A 1 2 ? 7.816 10.356 -19.143 1.00 0.00 ? ? ? ? ? 2 SER A H 4 ATOM 6915 H HA . SER A 1 2 ? 6.033 10.886 -20.260 1.00 0.00 ? ? ? ? ? 2 SER A HA 4 ATOM 6916 H HB2 . SER A 1 2 ? 7.753 9.696 -22.380 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 4 ATOM 6917 H HB3 . SER A 1 2 ? 6.050 9.777 -22.784 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 4 ATOM 6918 H HG . SER A 1 2 ? 6.336 12.134 -21.877 1.00 0.00 ? ? ? ? ? 2 SER A HG 4 ATOM 6919 N N . SER A 1 3 ? 4.201 9.139 -20.698 1.00 0.00 ? ? ? ? ? 3 SER A N 4 ATOM 6920 C CA . SER A 1 3 ? 3.156 8.134 -20.604 1.00 0.00 ? ? ? ? ? 3 SER A CA 4 ATOM 6921 C C . SER A 1 3 ? 1.793 8.769 -20.890 1.00 0.00 ? ? ? ? ? 3 SER A C 4 ATOM 6922 O O . SER A 1 3 ? 1.134 9.269 -19.980 1.00 0.00 ? ? ? ? ? 3 SER A O 4 ATOM 6923 C CB . SER A 1 3 ? 3.153 7.469 -19.226 1.00 0.00 ? ? ? ? ? 3 SER A CB 4 ATOM 6924 O OG . SER A 1 3 ? 2.823 8.390 -18.190 1.00 0.00 ? ? ? ? ? 3 SER A OG 4 ATOM 6925 H H . SER A 1 3 ? 3.880 10.068 -20.876 1.00 0.00 ? ? ? ? ? 3 SER A H 4 ATOM 6926 H HA . SER A 1 3 ? 3.399 7.392 -21.365 1.00 0.00 ? ? ? ? ? 3 SER A HA 4 ATOM 6927 H HB2 . SER A 1 3 ? 2.437 6.647 -19.222 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 4 ATOM 6928 H HB3 . SER A 1 3 ? 4.135 7.039 -19.030 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 4 ATOM 6929 H HG . SER A 1 3 ? 3.616 8.959 -17.972 1.00 0.00 ? ? ? ? ? 3 SER A HG 4 ATOM 6930 N N . GLY A 1 4 ? 1.411 8.728 -22.158 1.00 0.00 ? ? ? ? ? 4 GLY A N 4 ATOM 6931 C CA . GLY A 1 4 ? 0.139 9.293 -22.575 1.00 0.00 ? ? ? ? ? 4 GLY A CA 4 ATOM 6932 C C . GLY A 1 4 ? -0.995 8.824 -21.662 1.00 0.00 ? ? ? ? ? 4 GLY A C 4 ATOM 6933 O O . GLY A 1 4 ? -1.600 9.628 -20.954 1.00 0.00 ? ? ? ? ? 4 GLY A O 4 ATOM 6934 H H . GLY A 1 4 ? 1.953 8.319 -22.892 1.00 0.00 ? ? ? ? ? 4 GLY A H 4 ATOM 6935 H HA2 . GLY A 1 4 ? 0.198 10.381 -22.559 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 4 ATOM 6936 H HA3 . GLY A 1 4 ? -0.073 9.000 -23.604 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 4 ATOM 6937 N N . SER A 1 5 ? -1.249 7.524 -21.706 1.00 0.00 ? ? ? ? ? 5 SER A N 4 ATOM 6938 C CA . SER A 1 5 ? -2.300 6.939 -20.891 1.00 0.00 ? ? ? ? ? 5 SER A CA 4 ATOM 6939 C C . SER A 1 5 ? -3.663 7.482 -21.325 1.00 0.00 ? ? ? ? ? 5 SER A C 4 ATOM 6940 O O . SER A 1 5 ? -3.775 8.640 -21.724 1.00 0.00 ? ? ? ? ? 5 SER A O 4 ATOM 6941 C CB . SER A 1 5 ? -2.066 7.220 -19.405 1.00 0.00 ? ? ? ? ? 5 SER A CB 4 ATOM 6942 O OG . SER A 1 5 ? -2.392 6.096 -18.592 1.00 0.00 ? ? ? ? ? 5 SER A OG 4 ATOM 6943 H H . SER A 1 5 ? -0.753 6.877 -22.284 1.00 0.00 ? ? ? ? ? 5 SER A H 4 ATOM 6944 H HA . SER A 1 5 ? -2.241 5.866 -21.071 1.00 0.00 ? ? ? ? ? 5 SER A HA 4 ATOM 6945 H HB2 . SER A 1 5 ? -1.021 7.490 -19.248 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 4 ATOM 6946 H HB3 . SER A 1 5 ? -2.667 8.076 -19.099 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 4 ATOM 6947 H HG . SER A 1 5 ? -1.801 6.075 -17.785 1.00 0.00 ? ? ? ? ? 5 SER A HG 4 ATOM 6948 N N . SER A 1 6 ? -4.664 6.619 -21.233 1.00 0.00 ? ? ? ? ? 6 SER A N 4 ATOM 6949 C CA . SER A 1 6 ? -6.015 6.998 -21.611 1.00 0.00 ? ? ? ? ? 6 SER A CA 4 ATOM 6950 C C . SER A 1 6 ? -7.030 6.127 -20.868 1.00 0.00 ? ? ? ? ? 6 SER A C 4 ATOM 6951 O O . SER A 1 6 ? -7.427 5.072 -21.360 1.00 0.00 ? ? ? ? ? 6 SER A O 4 ATOM 6952 C CB . SER A 1 6 ? -6.218 6.877 -23.123 1.00 0.00 ? ? ? ? ? 6 SER A CB 4 ATOM 6953 O OG . SER A 1 6 ? -5.307 7.695 -23.851 1.00 0.00 ? ? ? ? ? 6 SER A OG 4 ATOM 6954 H H . SER A 1 6 ? -4.565 5.679 -20.907 1.00 0.00 ? ? ? ? ? 6 SER A H 4 ATOM 6955 H HA . SER A 1 6 ? -6.116 8.042 -21.314 1.00 0.00 ? ? ? ? ? 6 SER A HA 4 ATOM 6956 H HB2 . SER A 1 6 ? -6.091 5.837 -23.423 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 4 ATOM 6957 H HB3 . SER A 1 6 ? -7.241 7.159 -23.375 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 4 ATOM 6958 H HG . SER A 1 6 ? -5.750 8.051 -24.674 1.00 0.00 ? ? ? ? ? 6 SER A HG 4 ATOM 6959 N N . GLY A 1 7 ? -7.422 6.602 -19.694 1.00 0.00 ? ? ? ? ? 7 GLY A N 4 ATOM 6960 C CA . GLY A 1 7 ? -8.383 5.880 -18.878 1.00 0.00 ? ? ? ? ? 7 GLY A CA 4 ATOM 6961 C C . GLY A 1 7 ? -8.769 6.690 -17.639 1.00 0.00 ? ? ? ? ? 7 GLY A C 4 ATOM 6962 O O . GLY A 1 7 ? -8.987 7.897 -17.726 1.00 0.00 ? ? ? ? ? 7 GLY A O 4 ATOM 6963 H H . GLY A 1 7 ? -7.095 7.461 -19.301 1.00 0.00 ? ? ? ? ? 7 GLY A H 4 ATOM 6964 H HA2 . GLY A 1 7 ? -9.275 5.662 -19.467 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 4 ATOM 6965 H HA3 . GLY A 1 7 ? -7.961 4.922 -18.574 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 4 ATOM 6966 N N . LYS A 1 8 ? -8.841 5.993 -16.514 1.00 0.00 ? ? ? ? ? 8 LYS A N 4 ATOM 6967 C CA . LYS A 1 8 ? -9.196 6.633 -15.259 1.00 0.00 ? ? ? ? ? 8 LYS A CA 4 ATOM 6968 C C . LYS A 1 8 ? -7.947 6.761 -14.386 1.00 0.00 ? ? ? ? ? 8 LYS A C 4 ATOM 6969 O O . LYS A 1 8 ? -7.818 6.073 -13.374 1.00 0.00 ? ? ? ? ? 8 LYS A O 4 ATOM 6970 C CB . LYS A 1 8 ? -10.345 5.883 -14.582 1.00 0.00 ? ? ? ? ? 8 LYS A CB 4 ATOM 6971 C CG . LYS A 1 8 ? -11.359 6.860 -13.983 1.00 0.00 ? ? ? ? ? 8 LYS A CG 4 ATOM 6972 C CD . LYS A 1 8 ? -12.658 6.866 -14.792 1.00 0.00 ? ? ? ? ? 8 LYS A CD 4 ATOM 6973 C CE . LYS A 1 8 ? -13.649 7.887 -14.229 1.00 0.00 ? ? ? ? ? 8 LYS A CE 4 ATOM 6974 N NZ . LYS A 1 8 ? -13.430 9.216 -14.842 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 4 ATOM 6975 H H . LYS A 1 8 ? -8.661 5.011 -16.452 1.00 0.00 ? ? ? ? ? 8 LYS A H 4 ATOM 6976 H HA . LYS A 1 8 ? -9.558 7.634 -15.494 1.00 0.00 ? ? ? ? ? 8 LYS A HA 4 ATOM 6977 H HB2 . LYS A 1 8 ? -10.841 5.238 -15.307 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 4 ATOM 6978 H HB3 . LYS A 1 8 ? -9.951 5.236 -13.799 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 4 ATOM 6979 H HG2 . LYS A 1 8 ? -11.571 6.581 -12.951 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 4 ATOM 6980 H HG3 . LYS A 1 8 ? -10.935 7.863 -13.962 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 4 ATOM 6981 H HD2 . LYS A 1 8 ? -12.440 7.102 -15.834 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 4 ATOM 6982 H HD3 . LYS A 1 8 ? -13.105 5.873 -14.777 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 4 ATOM 6983 H HE2 . LYS A 1 8 ? -14.670 7.555 -14.421 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 4 ATOM 6984 H HE3 . LYS A 1 8 ? -13.535 7.955 -13.147 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 4 ATOM 6985 H HZ1 . LYS A 1 8 ? -13.776 9.212 -15.780 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 4 ATOM 6986 H HZ2 . LYS A 1 8 ? -13.913 9.912 -14.311 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 4 ATOM 6987 H HZ3 . LYS A 1 8 ? -12.451 9.422 -14.849 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 4 ATOM 6988 N N . LYS A 1 9 ? -7.057 7.647 -14.808 1.00 0.00 ? ? ? ? ? 9 LYS A N 4 ATOM 6989 C CA . LYS A 1 9 ? -5.822 7.875 -14.076 1.00 0.00 ? ? ? ? ? 9 LYS A CA 4 ATOM 6990 C C . LYS A 1 9 ? -4.983 6.595 -14.090 1.00 0.00 ? ? ? ? ? 9 LYS A C 4 ATOM 6991 O O . LYS A 1 9 ? -5.521 5.498 -14.231 1.00 0.00 ? ? ? ? ? 9 LYS A O 4 ATOM 6992 C CB . LYS A 1 9 ? -6.121 8.399 -12.670 1.00 0.00 ? ? ? ? ? 9 LYS A CB 4 ATOM 6993 C CG . LYS A 1 9 ? -6.008 9.924 -12.618 1.00 0.00 ? ? ? ? ? 9 LYS A CG 4 ATOM 6994 C CD . LYS A 1 9 ? -6.884 10.501 -11.505 1.00 0.00 ? ? ? ? ? 9 LYS A CD 4 ATOM 6995 C CE . LYS A 1 9 ? -8.223 10.992 -12.061 1.00 0.00 ? ? ? ? ? 9 LYS A CE 4 ATOM 6996 N NZ . LYS A 1 9 ? -8.025 12.183 -12.916 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 4 ATOM 6997 H H . LYS A 1 9 ? -7.169 8.203 -15.631 1.00 0.00 ? ? ? ? ? 9 LYS A H 4 ATOM 6998 H HA . LYS A 1 9 ? -5.271 8.655 -14.601 1.00 0.00 ? ? ? ? ? 9 LYS A HA 4 ATOM 6999 H HB2 . LYS A 1 9 ? -7.123 8.095 -12.370 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 4 ATOM 7000 H HB3 . LYS A 1 9 ? -5.426 7.955 -11.957 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 4 ATOM 7001 H HG2 . LYS A 1 9 ? -4.969 10.210 -12.453 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 4 ATOM 7002 H HG3 . LYS A 1 9 ? -6.305 10.347 -13.578 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 4 ATOM 7003 H HD2 . LYS A 1 9 ? -7.059 9.741 -10.744 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 4 ATOM 7004 H HD3 . LYS A 1 9 ? -6.364 11.327 -11.019 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 4 ATOM 7005 H HE2 . LYS A 1 9 ? -8.697 10.197 -12.637 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 4 ATOM 7006 H HE3 . LYS A 1 9 ? -8.897 11.235 -11.239 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 4 ATOM 7007 H HZ1 . LYS A 1 9 ? -8.336 12.999 -12.429 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 4 ATOM 7008 H HZ2 . LYS A 1 9 ? -7.054 12.277 -13.137 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 4 ATOM 7009 H HZ3 . LYS A 1 9 ? -8.550 12.078 -13.761 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 4 ATOM 7010 N N . PRO A 1 10 ? -3.645 6.784 -13.938 1.00 0.00 ? ? ? ? ? 10 PRO A N 4 ATOM 7011 C CA . PRO A 1 10 ? -2.726 5.658 -13.931 1.00 0.00 ? ? ? ? ? 10 PRO A CA 4 ATOM 7012 C C . PRO A 1 10 ? -2.805 4.894 -12.608 1.00 0.00 ? ? ? ? ? 10 PRO A C 4 ATOM 7013 O O . PRO A 1 10 ? -2.551 5.459 -11.545 1.00 0.00 ? ? ? ? ? 10 PRO A O 4 ATOM 7014 C CB . PRO A 1 10 ? -1.357 6.266 -14.186 1.00 0.00 ? ? ? ? ? 10 PRO A CB 4 ATOM 7015 C CG . PRO A 1 10 ? -1.491 7.745 -13.864 1.00 0.00 ? ? ? ? ? 10 PRO A CG 4 ATOM 7016 C CD . PRO A 1 10 ? -2.973 8.069 -13.768 1.00 0.00 ? ? ? ? ? 10 PRO A CD 4 ATOM 7017 H HA . PRO A 1 10 ? -2.978 5.000 -14.641 1.00 0.00 ? ? ? ? ? 10 PRO A HA 4 ATOM 7018 H HB2 . PRO A 1 10 ? -0.599 5.796 -13.559 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 4 ATOM 7019 H HB3 . PRO A 1 10 ? -1.050 6.118 -15.221 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 4 ATOM 7020 H HG2 . PRO A 1 10 ? -0.988 7.979 -12.925 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 4 ATOM 7021 H HG3 . PRO A 1 10 ? -1.018 8.349 -14.638 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 4 ATOM 7022 H HD2 . PRO A 1 10 ? -3.219 8.520 -12.807 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 4 ATOM 7023 H HD3 . PRO A 1 10 ? -3.274 8.778 -14.539 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 4 ATOM 7024 N N . LEU A 1 11 ? -3.158 3.621 -12.716 1.00 0.00 ? ? ? ? ? 11 LEU A N 4 ATOM 7025 C CA . LEU A 1 11 ? -3.273 2.774 -11.541 1.00 0.00 ? ? ? ? ? 11 LEU A CA 4 ATOM 7026 C C . LEU A 1 11 ? -2.412 1.524 -11.732 1.00 0.00 ? ? ? ? ? 11 LEU A C 4 ATOM 7027 O O . LEU A 1 11 ? -2.936 0.419 -11.860 1.00 0.00 ? ? ? ? ? 11 LEU A O 4 ATOM 7028 C CB . LEU A 1 11 ? -4.742 2.469 -11.242 1.00 0.00 ? ? ? ? ? 11 LEU A CB 4 ATOM 7029 C CG . LEU A 1 11 ? -5.147 2.502 -9.767 1.00 0.00 ? ? ? ? ? 11 LEU A CG 4 ATOM 7030 C CD1 . LEU A 1 11 ? -6.622 2.878 -9.612 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 4 ATOM 7031 C CD2 . LEU A 1 11 ? -4.818 1.176 -9.078 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 4 ATOM 7032 H H . LEU A 1 11 ? -3.363 3.170 -13.584 1.00 0.00 ? ? ? ? ? 11 LEU A H 4 ATOM 7033 H HA . LEU A 1 11 ? -2.881 3.337 -10.693 1.00 0.00 ? ? ? ? ? 11 LEU A HA 4 ATOM 7034 H HB2 . LEU A 1 11 ? -5.359 3.186 -11.783 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 4 ATOM 7035 H HB3 . LEU A 1 11 ? -4.976 1.482 -11.640 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 4 ATOM 7036 H HG . LEU A 1 11 ? -4.563 3.277 -9.269 1.00 0.00 ? ? ? ? ? 11 LEU A HG 4 ATOM 7037 H HD11 . LEU A 1 11 ? -6.863 2.972 -8.553 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 4 ATOM 7038 H HD12 . LEU A 1 11 ? -6.810 3.828 -10.113 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 4 ATOM 7039 H HD13 . LEU A 1 11 ? -7.244 2.102 -10.059 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 4 ATOM 7040 H HD21 . LEU A 1 11 ? -5.241 0.353 -9.654 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 4 ATOM 7041 H HD22 . LEU A 1 11 ? -3.736 1.058 -9.015 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 4 ATOM 7042 H HD23 . LEU A 1 11 ? -5.243 1.173 -8.074 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 4 ATOM 7043 N N . SER A 1 12 ? -1.105 1.741 -11.746 1.00 0.00 ? ? ? ? ? 12 SER A N 4 ATOM 7044 C CA . SER A 1 12 ? -0.166 0.646 -11.920 1.00 0.00 ? ? ? ? ? 12 SER A CA 4 ATOM 7045 C C . SER A 1 12 ? 0.202 0.051 -10.559 1.00 0.00 ? ? ? ? ? 12 SER A C 4 ATOM 7046 O O . SER A 1 12 ? 0.163 0.744 -9.544 1.00 0.00 ? ? ? ? ? 12 SER A O 4 ATOM 7047 C CB . SER A 1 12 ? 1.094 1.111 -12.654 1.00 0.00 ? ? ? ? ? 12 SER A CB 4 ATOM 7048 O OG . SER A 1 12 ? 0.880 1.232 -14.057 1.00 0.00 ? ? ? ? ? 12 SER A OG 4 ATOM 7049 H H . SER A 1 12 ? -0.686 2.644 -11.642 1.00 0.00 ? ? ? ? ? 12 SER A H 4 ATOM 7050 H HA . SER A 1 12 ? -0.690 -0.090 -12.530 1.00 0.00 ? ? ? ? ? 12 SER A HA 4 ATOM 7051 H HB2 . SER A 1 12 ? 1.413 2.073 -12.251 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 4 ATOM 7052 H HB3 . SER A 1 12 ? 1.902 0.404 -12.470 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 4 ATOM 7053 H HG . SER A 1 12 ? 0.826 0.325 -14.474 1.00 0.00 ? ? ? ? ? 12 SER A HG 4 ATOM 7054 N N . VAL A 1 13 ? 0.551 -1.227 -10.583 1.00 0.00 ? ? ? ? ? 13 VAL A N 4 ATOM 7055 C CA . VAL A 1 13 ? 0.925 -1.923 -9.363 1.00 0.00 ? ? ? ? ? 13 VAL A CA 4 ATOM 7056 C C . VAL A 1 13 ? 2.313 -2.543 -9.541 1.00 0.00 ? ? ? ? ? 13 VAL A C 4 ATOM 7057 O O . VAL A 1 13 ? 2.676 -2.957 -10.640 1.00 0.00 ? ? ? ? ? 13 VAL A O 4 ATOM 7058 C CB . VAL A 1 13 ? -0.147 -2.952 -8.998 1.00 0.00 ? ? ? ? ? 13 VAL A CB 4 ATOM 7059 C CG1 . VAL A 1 13 ? -1.513 -2.539 -9.548 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 4 ATOM 7060 C CG2 . VAL A 1 13 ? 0.243 -4.347 -9.489 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 4 ATOM 7061 H H . VAL A 1 13 ? 0.580 -1.783 -11.413 1.00 0.00 ? ? ? ? ? 13 VAL A H 4 ATOM 7062 H HA . VAL A 1 13 ? 0.970 -1.184 -8.563 1.00 0.00 ? ? ? ? ? 13 VAL A HA 4 ATOM 7063 H HB . VAL A 1 13 ? -0.220 -2.988 -7.911 1.00 0.00 ? ? ? ? ? 13 VAL A HB 4 ATOM 7064 H HG11 . VAL A 1 13 ? -2.299 -3.028 -8.973 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 4 ATOM 7065 H HG12 . VAL A 1 13 ? -1.625 -1.457 -9.469 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 4 ATOM 7066 H HG13 . VAL A 1 13 ? -1.589 -2.837 -10.594 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 4 ATOM 7067 H HG21 . VAL A 1 13 ? 0.841 -4.260 -10.396 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 4 ATOM 7068 H HG22 . VAL A 1 13 ? 0.824 -4.855 -8.718 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 4 ATOM 7069 H HG23 . VAL A 1 13 ? -0.658 -4.922 -9.702 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 4 ATOM 7070 N N . PHE A 1 14 ? 3.051 -2.587 -8.441 1.00 0.00 ? ? ? ? ? 14 PHE A N 4 ATOM 7071 C CA . PHE A 1 14 ? 4.391 -3.149 -8.461 1.00 0.00 ? ? ? ? ? 14 PHE A CA 4 ATOM 7072 C C . PHE A 1 14 ? 4.343 -4.675 -8.552 1.00 0.00 ? ? ? ? ? 14 PHE A C 4 ATOM 7073 O O . PHE A 1 14 ? 4.192 -5.356 -7.538 1.00 0.00 ? ? ? ? ? 14 PHE A O 4 ATOM 7074 C CB . PHE A 1 14 ? 5.064 -2.748 -7.147 1.00 0.00 ? ? ? ? ? 14 PHE A CB 4 ATOM 7075 C CG . PHE A 1 14 ? 6.274 -3.609 -6.780 1.00 0.00 ? ? ? ? ? 14 PHE A CG 4 ATOM 7076 C CD1 . PHE A 1 14 ? 7.451 -3.444 -7.441 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 4 ATOM 7077 C CD2 . PHE A 1 14 ? 6.173 -4.539 -5.792 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 4 ATOM 7078 C CE1 . PHE A 1 14 ? 8.574 -4.244 -7.100 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 4 ATOM 7079 C CE2 . PHE A 1 14 ? 7.296 -5.338 -5.452 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 4 ATOM 7080 C CZ . PHE A 1 14 ? 8.473 -5.173 -6.113 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 4 ATOM 7081 H H . PHE A 1 14 ? 2.748 -2.248 -7.550 1.00 0.00 ? ? ? ? ? 14 PHE A H 4 ATOM 7082 H HA . PHE A 1 14 ? 4.896 -2.750 -9.341 1.00 0.00 ? ? ? ? ? 14 PHE A HA 4 ATOM 7083 H HB2 . PHE A 1 14 ? 5.378 -1.707 -7.214 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 4 ATOM 7084 H HB3 . PHE A 1 14 ? 4.331 -2.808 -6.342 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 4 ATOM 7085 H HD1 . PHE A 1 14 ? 7.532 -2.699 -8.232 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 4 ATOM 7086 H HD2 . PHE A 1 14 ? 5.229 -4.671 -5.263 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 4 ATOM 7087 H HE1 . PHE A 1 14 ? 9.518 -4.111 -7.630 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 4 ATOM 7088 H HE2 . PHE A 1 14 ? 7.215 -6.083 -4.661 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 4 ATOM 7089 H HZ . PHE A 1 14 ? 9.335 -5.787 -5.851 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 4 ATOM 7090 N N . LYS A 1 15 ? 4.476 -5.168 -9.774 1.00 0.00 ? ? ? ? ? 15 LYS A N 4 ATOM 7091 C CA . LYS A 1 15 ? 4.450 -6.602 -10.010 1.00 0.00 ? ? ? ? ? 15 LYS A CA 4 ATOM 7092 C C . LYS A 1 15 ? 5.568 -7.267 -9.205 1.00 0.00 ? ? ? ? ? 15 LYS A C 4 ATOM 7093 O O . LYS A 1 15 ? 6.710 -7.329 -9.656 1.00 0.00 ? ? ? ? ? 15 LYS A O 4 ATOM 7094 C CB . LYS A 1 15 ? 4.512 -6.899 -11.510 1.00 0.00 ? ? ? ? ? 15 LYS A CB 4 ATOM 7095 C CG . LYS A 1 15 ? 3.113 -7.150 -12.077 1.00 0.00 ? ? ? ? ? 15 LYS A CG 4 ATOM 7096 C CD . LYS A 1 15 ? 2.299 -5.856 -12.123 1.00 0.00 ? ? ? ? ? 15 LYS A CD 4 ATOM 7097 C CE . LYS A 1 15 ? 0.809 -6.137 -11.917 1.00 0.00 ? ? ? ? ? 15 LYS A CE 4 ATOM 7098 N NZ . LYS A 1 15 ? 0.347 -7.189 -12.850 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 4 ATOM 7099 H H . LYS A 1 15 ? 4.598 -4.607 -10.593 1.00 0.00 ? ? ? ? ? 15 LYS A H 4 ATOM 7100 H HA . LYS A 1 15 ? 3.493 -6.975 -9.647 1.00 0.00 ? ? ? ? ? 15 LYS A HA 4 ATOM 7101 H HB2 . LYS A 1 15 ? 4.975 -6.062 -12.032 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 4 ATOM 7102 H HB3 . LYS A 1 15 ? 5.142 -7.771 -11.686 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 4 ATOM 7103 H HG2 . LYS A 1 15 ? 3.194 -7.569 -13.080 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 4 ATOM 7104 H HG3 . LYS A 1 15 ? 2.596 -7.888 -11.464 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 4 ATOM 7105 H HD2 . LYS A 1 15 ? 2.654 -5.172 -11.351 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 4 ATOM 7106 H HD3 . LYS A 1 15 ? 2.450 -5.360 -13.082 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 4 ATOM 7107 H HE2 . LYS A 1 15 ? 0.631 -6.451 -10.889 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 4 ATOM 7108 H HE3 . LYS A 1 15 ? 0.236 -5.224 -12.076 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 4 ATOM 7109 H HZ1 . LYS A 1 15 ? -0.645 -7.286 -12.777 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 4 ATOM 7110 H HZ2 . LYS A 1 15 ? 0.589 -6.933 -13.787 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 4 ATOM 7111 H HZ3 . LYS A 1 15 ? 0.786 -8.057 -12.618 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 4 ATOM 7112 N N . GLY A 1 16 ? 5.199 -7.747 -8.026 1.00 0.00 ? ? ? ? ? 16 GLY A N 4 ATOM 7113 C CA . GLY A 1 16 ? 6.157 -8.405 -7.154 1.00 0.00 ? ? ? ? ? 16 GLY A CA 4 ATOM 7114 C C . GLY A 1 16 ? 6.229 -9.904 -7.451 1.00 0.00 ? ? ? ? ? 16 GLY A C 4 ATOM 7115 O O . GLY A 1 16 ? 5.258 -10.495 -7.920 1.00 0.00 ? ? ? ? ? 16 GLY A O 4 ATOM 7116 H H . GLY A 1 16 ? 4.268 -7.692 -7.666 1.00 0.00 ? ? ? ? ? 16 GLY A H 4 ATOM 7117 H HA2 . GLY A 1 16 ? 7.141 -7.957 -7.285 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 4 ATOM 7118 H HA3 . GLY A 1 16 ? 5.872 -8.250 -6.113 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 4 ATOM 7119 N N . PRO A 1 17 ? 7.420 -10.491 -7.158 1.00 0.00 ? ? ? ? ? 17 PRO A N 4 ATOM 7120 C CA . PRO A 1 17 ? 7.632 -11.910 -7.389 1.00 0.00 ? ? ? ? ? 17 PRO A CA 4 ATOM 7121 C C . PRO A 1 17 ? 6.918 -12.751 -6.329 1.00 0.00 ? ? ? ? ? 17 PRO A C 4 ATOM 7122 O O . PRO A 1 17 ? 6.691 -13.944 -6.527 1.00 0.00 ? ? ? ? ? 17 PRO A O 4 ATOM 7123 C CB . PRO A 1 17 ? 9.141 -12.090 -7.372 1.00 0.00 ? ? ? ? ? 17 PRO A CB 4 ATOM 7124 C CG . PRO A 1 17 ? 9.700 -10.861 -6.674 1.00 0.00 ? ? ? ? ? 17 PRO A CG 4 ATOM 7125 C CD . PRO A 1 17 ? 8.593 -9.822 -6.601 1.00 0.00 ? ? ? ? ? 17 PRO A CD 4 ATOM 7126 H HA . PRO A 1 17 ? 7.236 -12.182 -8.266 1.00 0.00 ? ? ? ? ? 17 PRO A HA 4 ATOM 7127 H HB2 . PRO A 1 17 ? 9.420 -13.001 -6.841 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 4 ATOM 7128 H HB3 . PRO A 1 17 ? 9.536 -12.178 -8.384 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 4 ATOM 7129 H HG2 . PRO A 1 17 ? 10.051 -11.116 -5.674 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 4 ATOM 7130 H HG3 . PRO A 1 17 ? 10.557 -10.467 -7.221 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 4 ATOM 7131 H HD2 . PRO A 1 17 ? 8.416 -9.503 -5.574 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 4 ATOM 7132 H HD3 . PRO A 1 17 ? 8.848 -8.930 -7.172 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 4 ATOM 7133 N N . LEU A 1 18 ? 6.583 -12.096 -5.227 1.00 0.00 ? ? ? ? ? 18 LEU A N 4 ATOM 7134 C CA . LEU A 1 18 ? 5.899 -12.768 -4.135 1.00 0.00 ? ? ? ? ? 18 LEU A CA 4 ATOM 7135 C C . LEU A 1 18 ? 4.515 -12.145 -3.946 1.00 0.00 ? ? ? ? ? 18 LEU A C 4 ATOM 7136 O O . LEU A 1 18 ? 3.508 -12.728 -4.345 1.00 0.00 ? ? ? ? ? 18 LEU A O 4 ATOM 7137 C CB . LEU A 1 18 ? 6.760 -12.750 -2.871 1.00 0.00 ? ? ? ? ? 18 LEU A CB 4 ATOM 7138 C CG . LEU A 1 18 ? 8.259 -12.978 -3.077 1.00 0.00 ? ? ? ? ? 18 LEU A CG 4 ATOM 7139 C CD1 . LEU A 1 18 ? 9.020 -12.851 -1.755 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 4 ATOM 7140 C CD2 . LEU A 1 18 ? 8.520 -14.321 -3.761 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 4 ATOM 7141 H H . LEU A 1 18 ? 6.772 -11.126 -5.074 1.00 0.00 ? ? ? ? ? 18 LEU A H 4 ATOM 7142 H HA . LEU A 1 18 ? 5.772 -13.812 -4.423 1.00 0.00 ? ? ? ? ? 18 LEU A HA 4 ATOM 7143 H HB2 . LEU A 1 18 ? 6.624 -11.788 -2.376 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 4 ATOM 7144 H HB3 . LEU A 1 18 ? 6.387 -13.514 -2.189 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 4 ATOM 7145 H HG . LEU A 1 18 ? 8.635 -12.200 -3.741 1.00 0.00 ? ? ? ? ? 18 LEU A HG 4 ATOM 7146 H HD11 . LEU A 1 18 ? 10.080 -12.702 -1.959 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 4 ATOM 7147 H HD12 . LEU A 1 18 ? 8.634 -11.999 -1.195 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 4 ATOM 7148 H HD13 . LEU A 1 18 ? 8.886 -13.761 -1.170 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 4 ATOM 7149 H HD21 . LEU A 1 18 ? 9.535 -14.335 -4.160 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 4 ATOM 7150 H HD22 . LEU A 1 18 ? 8.404 -15.127 -3.036 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 4 ATOM 7151 H HD23 . LEU A 1 18 ? 7.808 -14.459 -4.574 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 4 ATOM 7152 N N . LEU A 1 19 ? 4.509 -10.969 -3.336 1.00 0.00 ? ? ? ? ? 19 LEU A N 4 ATOM 7153 C CA . LEU A 1 19 ? 3.265 -10.260 -3.089 1.00 0.00 ? ? ? ? ? 19 LEU A CA 4 ATOM 7154 C C . LEU A 1 19 ? 3.251 -8.964 -3.902 1.00 0.00 ? ? ? ? ? 19 LEU A C 4 ATOM 7155 O O . LEU A 1 19 ? 4.241 -8.234 -3.930 1.00 0.00 ? ? ? ? ? 19 LEU A O 4 ATOM 7156 C CB . LEU A 1 19 ? 3.059 -10.047 -1.588 1.00 0.00 ? ? ? ? ? 19 LEU A CB 4 ATOM 7157 C CG . LEU A 1 19 ? 1.613 -10.119 -1.093 1.00 0.00 ? ? ? ? ? 19 LEU A CG 4 ATOM 7158 C CD1 . LEU A 1 19 ? 0.643 -9.602 -2.157 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 4 ATOM 7159 C CD2 . LEU A 1 19 ? 1.260 -11.535 -0.634 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 4 ATOM 7160 H H . LEU A 1 19 ? 5.333 -10.502 -3.015 1.00 0.00 ? ? ? ? ? 19 LEU A H 4 ATOM 7161 H HA . LEU A 1 19 ? 2.452 -10.896 -3.439 1.00 0.00 ? ? ? ? ? 19 LEU A HA 4 ATOM 7162 H HB2 . LEU A 1 19 ? 3.643 -10.794 -1.051 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 4 ATOM 7163 H HB3 . LEU A 1 19 ? 3.466 -9.072 -1.321 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 4 ATOM 7164 H HG . LEU A 1 19 ? 1.516 -9.466 -0.225 1.00 0.00 ? ? ? ? ? 19 LEU A HG 4 ATOM 7165 H HD11 . LEU A 1 19 ? -0.358 -9.526 -1.730 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 4 ATOM 7166 H HD12 . LEU A 1 19 ? 0.968 -8.619 -2.499 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 4 ATOM 7167 H HD13 . LEU A 1 19 ? 0.626 -10.293 -3.000 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 4 ATOM 7168 H HD21 . LEU A 1 19 ? 1.051 -11.529 0.435 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 4 ATOM 7169 H HD22 . LEU A 1 19 ? 0.380 -11.883 -1.175 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 4 ATOM 7170 H HD23 . LEU A 1 19 ? 2.098 -12.202 -0.837 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 4 ATOM 7171 N N . HIS A 1 20 ? 2.118 -8.717 -4.543 1.00 0.00 ? ? ? ? ? 20 HIS A N 4 ATOM 7172 C CA . HIS A 1 20 ? 1.962 -7.522 -5.354 1.00 0.00 ? ? ? ? ? 20 HIS A CA 4 ATOM 7173 C C . HIS A 1 20 ? 1.658 -6.325 -4.451 1.00 0.00 ? ? ? ? ? 20 HIS A C 4 ATOM 7174 O O . HIS A 1 20 ? 1.158 -6.493 -3.340 1.00 0.00 ? ? ? ? ? 20 HIS A O 4 ATOM 7175 C CB . HIS A 1 20 ? 0.902 -7.734 -6.436 1.00 0.00 ? ? ? ? ? 20 HIS A CB 4 ATOM 7176 C CG . HIS A 1 20 ? 1.422 -8.408 -7.683 1.00 0.00 ? ? ? ? ? 20 HIS A CG 4 ATOM 7177 N ND1 . HIS A 1 20 ? 0.768 -8.338 -8.901 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 4 ATOM 7178 C CD2 . HIS A 1 20 ? 2.539 -9.164 -7.887 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 4 ATOM 7179 C CE1 . HIS A 1 20 ? 1.469 -9.026 -9.791 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 4 ATOM 7180 N NE2 . HIS A 1 20 ? 2.565 -9.537 -9.161 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 4 ATOM 7181 H H . HIS A 1 20 ? 1.318 -9.316 -4.515 1.00 0.00 ? ? ? ? ? 20 HIS A H 4 ATOM 7182 H HA . HIS A 1 20 ? 2.917 -7.356 -5.853 1.00 0.00 ? ? ? ? ? 20 HIS A HA 4 ATOM 7183 H HB2 . HIS A 1 20 ? 0.091 -8.333 -6.023 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 4 ATOM 7184 H HB3 . HIS A 1 20 ? 0.477 -6.767 -6.708 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 4 ATOM 7185 H HD1 . HIS A 1 20 ? -0.087 -7.852 -9.079 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 4 ATOM 7186 H HD2 . HIS A 1 20 ? 3.283 -9.418 -7.133 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 4 ATOM 7187 H HE1 . HIS A 1 20 ? 1.214 -9.160 -10.842 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 4 ATOM 7188 N N . ILE A 1 21 ? 1.972 -5.144 -4.962 1.00 0.00 ? ? ? ? ? 21 ILE A N 4 ATOM 7189 C CA . ILE A 1 21 ? 1.738 -3.919 -4.216 1.00 0.00 ? ? ? ? ? 21 ILE A CA 4 ATOM 7190 C C . ILE A 1 21 ? 0.951 -2.938 -5.087 1.00 0.00 ? ? ? ? ? 21 ILE A C 4 ATOM 7191 O O . ILE A 1 21 ? 1.380 -2.599 -6.189 1.00 0.00 ? ? ? ? ? 21 ILE A O 4 ATOM 7192 C CB . ILE A 1 21 ? 3.058 -3.352 -3.690 1.00 0.00 ? ? ? ? ? 21 ILE A CB 4 ATOM 7193 C CG1 . ILE A 1 21 ? 3.967 -4.469 -3.172 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 4 ATOM 7194 C CG2 . ILE A 1 21 ? 2.809 -2.277 -2.629 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 4 ATOM 7195 C CD1 . ILE A 1 21 ? 3.716 -4.735 -1.686 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 4 ATOM 7196 H H . ILE A 1 21 ? 2.378 -5.016 -5.867 1.00 0.00 ? ? ? ? ? 21 ILE A H 4 ATOM 7197 H HA . ILE A 1 21 ? 1.129 -4.176 -3.349 1.00 0.00 ? ? ? ? ? 21 ILE A HA 4 ATOM 7198 H HB . ILE A 1 21 ? 3.578 -2.872 -4.518 1.00 0.00 ? ? ? ? ? 21 ILE A HB 4 ATOM 7199 H HG12 . ILE A 1 21 ? 3.791 -5.380 -3.743 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 4 ATOM 7200 H HG13 . ILE A 1 21 ? 5.010 -4.193 -3.324 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 4 ATOM 7201 H HG21 . ILE A 1 21 ? 2.828 -1.293 -3.098 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 4 ATOM 7202 H HG22 . ILE A 1 21 ? 1.835 -2.441 -2.168 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 4 ATOM 7203 H HG23 . ILE A 1 21 ? 3.586 -2.332 -1.867 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 4 ATOM 7204 H HD11 . ILE A 1 21 ? 4.475 -4.225 -1.092 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 4 ATOM 7205 H HD12 . ILE A 1 21 ? 2.729 -4.362 -1.412 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 4 ATOM 7206 H HD13 . ILE A 1 21 ? 3.765 -5.807 -1.496 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 4 ATOM 7207 N N . SER A 1 22 ? -0.187 -2.510 -4.561 1.00 0.00 ? ? ? ? ? 22 SER A N 4 ATOM 7208 C CA . SER A 1 22 ? -1.038 -1.575 -5.277 1.00 0.00 ? ? ? ? ? 22 SER A CA 4 ATOM 7209 C C . SER A 1 22 ? -1.476 -0.445 -4.343 1.00 0.00 ? ? ? ? ? 22 SER A C 4 ATOM 7210 O O . SER A 1 22 ? -2.006 -0.699 -3.262 1.00 0.00 ? ? ? ? ? 22 SER A O 4 ATOM 7211 C CB . SER A 1 22 ? -2.260 -2.282 -5.866 1.00 0.00 ? ? ? ? ? 22 SER A CB 4 ATOM 7212 O OG . SER A 1 22 ? -2.195 -3.695 -5.693 1.00 0.00 ? ? ? ? ? 22 SER A OG 4 ATOM 7213 H H . SER A 1 22 ? -0.529 -2.791 -3.664 1.00 0.00 ? ? ? ? ? 22 SER A H 4 ATOM 7214 H HA . SER A 1 22 ? -0.420 -1.184 -6.086 1.00 0.00 ? ? ? ? ? 22 SER A HA 4 ATOM 7215 H HB2 . SER A 1 22 ? -3.164 -1.900 -5.391 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 4 ATOM 7216 H HB3 . SER A 1 22 ? -2.336 -2.050 -6.928 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 4 ATOM 7217 H HG . SER A 1 22 ? -1.562 -3.919 -4.952 1.00 0.00 ? ? ? ? ? 22 SER A HG 4 ATOM 7218 N N . PRO A 1 23 ? -1.233 0.810 -4.805 1.00 0.00 ? ? ? ? ? 23 PRO A N 4 ATOM 7219 C CA . PRO A 1 23 ? -0.602 1.023 -6.096 1.00 0.00 ? ? ? ? ? 23 PRO A CA 4 ATOM 7220 C C . PRO A 1 23 ? 0.897 0.720 -6.030 1.00 0.00 ? ? ? ? ? 23 PRO A C 4 ATOM 7221 O O . PRO A 1 23 ? 1.412 0.348 -4.978 1.00 0.00 ? ? ? ? ? 23 PRO A O 4 ATOM 7222 C CB . PRO A 1 23 ? -0.900 2.472 -6.446 1.00 0.00 ? ? ? ? ? 23 PRO A CB 4 ATOM 7223 C CG . PRO A 1 23 ? -1.284 3.146 -5.139 1.00 0.00 ? ? ? ? ? 23 PRO A CG 4 ATOM 7224 C CD . PRO A 1 23 ? -1.552 2.056 -4.114 1.00 0.00 ? ? ? ? ? 23 PRO A CD 4 ATOM 7225 H HA . PRO A 1 23 ? -0.978 0.393 -6.775 1.00 0.00 ? ? ? ? ? 23 PRO A HA 4 ATOM 7226 H HB2 . PRO A 1 23 ? -0.029 2.953 -6.893 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 4 ATOM 7227 H HB3 . PRO A 1 23 ? -1.709 2.540 -7.173 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 4 ATOM 7228 H HG2 . PRO A 1 23 ? -0.483 3.802 -4.797 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 4 ATOM 7229 H HG3 . PRO A 1 23 ? -2.168 3.768 -5.275 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 4 ATOM 7230 H HD2 . PRO A 1 23 ? -0.933 2.186 -3.226 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 4 ATOM 7231 H HD3 . PRO A 1 23 ? -2.591 2.071 -3.783 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 4 ATOM 7232 N N . ALA A 1 24 ? 1.553 0.892 -7.168 1.00 0.00 ? ? ? ? ? 24 ALA A N 4 ATOM 7233 C CA . ALA A 1 24 ? 2.982 0.641 -7.253 1.00 0.00 ? ? ? ? ? 24 ALA A CA 4 ATOM 7234 C C . ALA A 1 24 ? 3.701 1.440 -6.164 1.00 0.00 ? ? ? ? ? 24 ALA A C 4 ATOM 7235 O O . ALA A 1 24 ? 3.956 0.924 -5.077 1.00 0.00 ? ? ? ? ? 24 ALA A O 4 ATOM 7236 C CB . ALA A 1 24 ? 3.479 0.990 -8.657 1.00 0.00 ? ? ? ? ? 24 ALA A CB 4 ATOM 7237 H H . ALA A 1 24 ? 1.126 1.195 -8.020 1.00 0.00 ? ? ? ? ? 24 ALA A H 4 ATOM 7238 H HA . ALA A 1 24 ? 3.143 -0.423 -7.078 1.00 0.00 ? ? ? ? ? 24 ALA A HA 4 ATOM 7239 H HB1 . ALA A 1 24 ? 2.676 1.467 -9.219 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 4 ATOM 7240 H HB2 . ALA A 1 24 ? 4.326 1.673 -8.583 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 4 ATOM 7241 H HB3 . ALA A 1 24 ? 3.791 0.080 -9.169 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 4 ATOM 7242 N N . GLU A 1 25 ? 4.007 2.686 -6.494 1.00 0.00 ? ? ? ? ? 25 GLU A N 4 ATOM 7243 C CA . GLU A 1 25 ? 4.691 3.562 -5.557 1.00 0.00 ? ? ? ? ? 25 GLU A CA 4 ATOM 7244 C C . GLU A 1 25 ? 4.170 4.994 -5.692 1.00 0.00 ? ? ? ? ? 25 GLU A C 4 ATOM 7245 O O . GLU A 1 25 ? 4.934 5.911 -5.988 1.00 0.00 ? ? ? ? ? 25 GLU A O 4 ATOM 7246 C CB . GLU A 1 25 ? 6.206 3.508 -5.763 1.00 0.00 ? ? ? ? ? 25 GLU A CB 4 ATOM 7247 C CG . GLU A 1 25 ? 6.556 3.457 -7.252 1.00 0.00 ? ? ? ? ? 25 GLU A CG 4 ATOM 7248 C CD . GLU A 1 25 ? 7.241 2.137 -7.610 1.00 0.00 ? ? ? ? ? 25 GLU A CD 4 ATOM 7249 O OE1 . GLU A 1 25 ? 7.875 1.562 -6.699 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 4 ATOM 7250 O OE2 . GLU A 1 25 ? 7.115 1.732 -8.786 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 4 ATOM 7251 H H . GLU A 1 25 ? 3.795 3.098 -7.380 1.00 0.00 ? ? ? ? ? 25 GLU A H 4 ATOM 7252 H HA . GLU A 1 25 ? 4.451 3.172 -4.568 1.00 0.00 ? ? ? ? ? 25 GLU A HA 4 ATOM 7253 H HB2 . GLU A 1 25 ? 6.670 4.382 -5.307 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 4 ATOM 7254 H HB3 . GLU A 1 25 ? 6.614 2.631 -5.260 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 4 ATOM 7255 H HG2 . GLU A 1 25 ? 5.649 3.573 -7.846 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 4 ATOM 7256 H HG3 . GLU A 1 25 ? 7.211 4.291 -7.504 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 4 ATOM 7257 N N . GLU A 1 26 ? 2.873 5.141 -5.467 1.00 0.00 ? ? ? ? ? 26 GLU A N 4 ATOM 7258 C CA . GLU A 1 26 ? 2.241 6.446 -5.559 1.00 0.00 ? ? ? ? ? 26 GLU A CA 4 ATOM 7259 C C . GLU A 1 26 ? 0.888 6.433 -4.844 1.00 0.00 ? ? ? ? ? 26 GLU A C 4 ATOM 7260 O O . GLU A 1 26 ? -0.084 5.880 -5.357 1.00 0.00 ? ? ? ? ? 26 GLU A O 4 ATOM 7261 C CB . GLU A 1 26 ? 2.085 6.878 -7.019 1.00 0.00 ? ? ? ? ? 26 GLU A CB 4 ATOM 7262 C CG . GLU A 1 26 ? 1.465 5.759 -7.858 1.00 0.00 ? ? ? ? ? 26 GLU A CG 4 ATOM 7263 C CD . GLU A 1 26 ? 0.838 6.317 -9.138 1.00 0.00 ? ? ? ? ? 26 GLU A CD 4 ATOM 7264 O OE1 . GLU A 1 26 ? -0.392 6.154 -9.285 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 4 ATOM 7265 O OE2 . GLU A 1 26 ? 1.604 6.894 -9.940 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 4 ATOM 7266 H H . GLU A 1 26 ? 2.258 4.390 -5.226 1.00 0.00 ? ? ? ? ? 26 GLU A H 4 ATOM 7267 H HA . GLU A 1 26 ? 2.920 7.133 -5.054 1.00 0.00 ? ? ? ? ? 26 GLU A HA 4 ATOM 7268 H HB2 . GLU A 1 26 ? 1.459 7.769 -7.074 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 4 ATOM 7269 H HB3 . GLU A 1 26 ? 3.058 7.148 -7.428 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 4 ATOM 7270 H HG2 . GLU A 1 26 ? 2.229 5.025 -8.113 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 4 ATOM 7271 H HG3 . GLU A 1 26 ? 0.705 5.240 -7.274 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 4 ATOM 7272 N N . LEU A 1 27 ? 0.869 7.048 -3.671 1.00 0.00 ? ? ? ? ? 27 LEU A N 4 ATOM 7273 C CA . LEU A 1 27 ? -0.348 7.114 -2.880 1.00 0.00 ? ? ? ? ? 27 LEU A CA 4 ATOM 7274 C C . LEU A 1 27 ? -1.007 8.480 -3.078 1.00 0.00 ? ? ? ? ? 27 LEU A C 4 ATOM 7275 O O . LEU A 1 27 ? -0.320 9.495 -3.189 1.00 0.00 ? ? ? ? ? 27 LEU A O 4 ATOM 7276 C CB . LEU A 1 27 ? -0.055 6.779 -1.416 1.00 0.00 ? ? ? ? ? 27 LEU A CB 4 ATOM 7277 C CG . LEU A 1 27 ? 0.134 5.296 -1.092 1.00 0.00 ? ? ? ? ? 27 LEU A CG 4 ATOM 7278 C CD1 . LEU A 1 27 ? 0.780 5.113 0.283 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 4 ATOM 7279 C CD2 . LEU A 1 27 ? -1.189 4.536 -1.209 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 4 ATOM 7280 H H . LEU A 1 27 ? 1.664 7.495 -3.261 1.00 0.00 ? ? ? ? ? 27 LEU A H 4 ATOM 7281 H HA . LEU A 1 27 ? -1.025 6.346 -3.257 1.00 0.00 ? ? ? ? ? 27 LEU A HA 4 ATOM 7282 H HB2 . LEU A 1 27 ? 0.846 7.314 -1.115 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 4 ATOM 7283 H HB3 . LEU A 1 27 ? -0.872 7.163 -0.806 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 4 ATOM 7284 H HG . LEU A 1 27 ? 0.816 4.870 -1.828 1.00 0.00 ? ? ? ? ? 27 LEU A HG 4 ATOM 7285 H HD11 . LEU A 1 27 ? 0.650 4.082 0.611 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 4 ATOM 7286 H HD12 . LEU A 1 27 ? 1.844 5.342 0.218 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 4 ATOM 7287 H HD13 . LEU A 1 27 ? 0.307 5.786 0.999 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 4 ATOM 7288 H HD21 . LEU A 1 27 ? -1.090 3.748 -1.956 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 4 ATOM 7289 H HD22 . LEU A 1 27 ? -1.440 4.093 -0.245 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 4 ATOM 7290 H HD23 . LEU A 1 27 ? -1.978 5.225 -1.510 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 4 ATOM 7291 N N . TYR A 1 28 ? -2.331 8.463 -3.117 1.00 0.00 ? ? ? ? ? 28 TYR A N 4 ATOM 7292 C CA . TYR A 1 28 ? -3.090 9.689 -3.300 1.00 0.00 ? ? ? ? ? 28 TYR A CA 4 ATOM 7293 C C . TYR A 1 28 ? -4.198 9.810 -2.251 1.00 0.00 ? ? ? ? ? 28 TYR A C 4 ATOM 7294 O O . TYR A 1 28 ? -5.308 9.320 -2.456 1.00 0.00 ? ? ? ? ? 28 TYR A O 4 ATOM 7295 C CB . TYR A 1 28 ? -3.728 9.587 -4.688 1.00 0.00 ? ? ? ? ? 28 TYR A CB 4 ATOM 7296 C CG . TYR A 1 28 ? -2.930 10.284 -5.792 1.00 0.00 ? ? ? ? ? 28 TYR A CG 4 ATOM 7297 C CD1 . TYR A 1 28 ? -2.660 9.621 -6.972 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 4 ATOM 7298 C CD2 . TYR A 1 28 ? -2.480 11.575 -5.607 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 4 ATOM 7299 C CE1 . TYR A 1 28 ? -1.909 10.277 -8.011 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 4 ATOM 7300 C CE2 . TYR A 1 28 ? -1.729 12.231 -6.646 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 4 ATOM 7301 C CZ . TYR A 1 28 ? -1.481 11.550 -7.797 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 4 ATOM 7302 O OH . TYR A 1 28 ? -0.772 12.169 -8.778 1.00 0.00 ? ? ? ? ? 28 TYR A OH 4 ATOM 7303 H H . TYR A 1 28 ? -2.883 7.634 -3.026 1.00 0.00 ? ? ? ? ? 28 TYR A H 4 ATOM 7304 H HA . TYR A 1 28 ? -2.404 10.529 -3.192 1.00 0.00 ? ? ? ? ? 28 TYR A HA 4 ATOM 7305 H HB2 . TYR A 1 28 ? -3.843 8.534 -4.947 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 4 ATOM 7306 H HB3 . TYR A 1 28 ? -4.728 10.017 -4.649 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 4 ATOM 7307 H HD1 . TYR A 1 28 ? -3.015 8.601 -7.117 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 4 ATOM 7308 H HD2 . TYR A 1 28 ? -2.693 12.099 -4.675 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 4 ATOM 7309 H HE1 . TYR A 1 28 ? -1.689 9.765 -8.947 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 4 ATOM 7310 H HE2 . TYR A 1 28 ? -1.368 13.251 -6.514 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 4 ATOM 7311 H HH . TYR A 1 28 ? -1.169 11.959 -9.671 1.00 0.00 ? ? ? ? ? 28 TYR A HH 4 ATOM 7312 N N . PHE A 1 29 ? -3.857 10.464 -1.151 1.00 0.00 ? ? ? ? ? 29 PHE A N 4 ATOM 7313 C CA . PHE A 1 29 ? -4.809 10.655 -0.069 1.00 0.00 ? ? ? ? ? 29 PHE A CA 4 ATOM 7314 C C . PHE A 1 29 ? -5.816 11.755 -0.413 1.00 0.00 ? ? ? ? ? 29 PHE A C 4 ATOM 7315 O O . PHE A 1 29 ? -5.772 12.322 -1.504 1.00 0.00 ? ? ? ? ? 29 PHE A O 4 ATOM 7316 C CB . PHE A 1 29 ? -4.007 11.081 1.162 1.00 0.00 ? ? ? ? ? 29 PHE A CB 4 ATOM 7317 C CG . PHE A 1 29 ? -3.417 9.914 1.955 1.00 0.00 ? ? ? ? ? 29 PHE A CG 4 ATOM 7318 C CD1 . PHE A 1 29 ? -4.241 9.051 2.609 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 4 ATOM 7319 C CD2 . PHE A 1 29 ? -2.070 9.738 2.007 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 4 ATOM 7320 C CE1 . PHE A 1 29 ? -3.694 7.967 3.345 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 4 ATOM 7321 C CE2 . PHE A 1 29 ? -1.522 8.654 2.743 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 4 ATOM 7322 C CZ . PHE A 1 29 ? -2.346 7.792 3.397 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 4 ATOM 7323 H H . PHE A 1 29 ? -2.952 10.859 -0.992 1.00 0.00 ? ? ? ? ? 29 PHE A H 4 ATOM 7324 H HA . PHE A 1 29 ? -5.337 9.712 0.068 1.00 0.00 ? ? ? ? ? 29 PHE A HA 4 ATOM 7325 H HB2 . PHE A 1 29 ? -3.196 11.738 0.846 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 4 ATOM 7326 H HB3 . PHE A 1 29 ? -4.652 11.665 1.819 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 4 ATOM 7327 H HD1 . PHE A 1 29 ? -5.321 9.191 2.567 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 4 ATOM 7328 H HD2 . PHE A 1 29 ? -1.410 10.430 1.483 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 4 ATOM 7329 H HE1 . PHE A 1 29 ? -4.354 7.276 3.869 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 4 ATOM 7330 H HE2 . PHE A 1 29 ? -0.442 8.514 2.785 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 4 ATOM 7331 H HZ . PHE A 1 29 ? -1.926 6.960 3.962 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 4 ATOM 7332 N N . GLY A 1 30 ? -6.699 12.023 0.538 1.00 0.00 ? ? ? ? ? 30 GLY A N 4 ATOM 7333 C CA . GLY A 1 30 ? -7.714 13.044 0.349 1.00 0.00 ? ? ? ? ? 30 GLY A CA 4 ATOM 7334 C C . GLY A 1 30 ? -7.123 14.445 0.524 1.00 0.00 ? ? ? ? ? 30 GLY A C 4 ATOM 7335 O O . GLY A 1 30 ? -6.513 14.741 1.550 1.00 0.00 ? ? ? ? ? 30 GLY A O 4 ATOM 7336 H H . GLY A 1 30 ? -6.727 11.557 1.422 1.00 0.00 ? ? ? ? ? 30 GLY A H 4 ATOM 7337 H HA2 . GLY A 1 30 ? -8.149 12.951 -0.646 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 4 ATOM 7338 H HA3 . GLY A 1 30 ? -8.523 12.895 1.065 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 4 ATOM 7339 N N . SER A 1 31 ? -7.325 15.269 -0.493 1.00 0.00 ? ? ? ? ? 31 SER A N 4 ATOM 7340 C CA . SER A 1 31 ? -6.820 16.631 -0.465 1.00 0.00 ? ? ? ? ? 31 SER A CA 4 ATOM 7341 C C . SER A 1 31 ? -7.677 17.488 0.469 1.00 0.00 ? ? ? ? ? 31 SER A C 4 ATOM 7342 O O . SER A 1 31 ? -8.852 17.193 0.684 1.00 0.00 ? ? ? ? ? 31 SER A O 4 ATOM 7343 C CB . SER A 1 31 ? -6.794 17.238 -1.869 1.00 0.00 ? ? ? ? ? 31 SER A CB 4 ATOM 7344 O OG . SER A 1 31 ? -6.381 18.602 -1.853 1.00 0.00 ? ? ? ? ? 31 SER A OG 4 ATOM 7345 H H . SER A 1 31 ? -7.823 15.020 -1.324 1.00 0.00 ? ? ? ? ? 31 SER A H 4 ATOM 7346 H HA . SER A 1 31 ? -5.801 16.553 -0.085 1.00 0.00 ? ? ? ? ? 31 SER A HA 4 ATOM 7347 H HB2 . SER A 1 31 ? -6.118 16.662 -2.501 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 4 ATOM 7348 H HB3 . SER A 1 31 ? -7.786 17.165 -2.314 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 4 ATOM 7349 H HG . SER A 1 31 ? -5.639 18.727 -1.195 1.00 0.00 ? ? ? ? ? 31 SER A HG 4 ATOM 7350 N N . ILE A 1 32 ? -7.057 18.532 0.997 1.00 0.00 ? ? ? ? ? 32 ILE A N 4 ATOM 7351 C CA . ILE A 1 32 ? -7.749 19.434 1.902 1.00 0.00 ? ? ? ? ? 32 ILE A CA 4 ATOM 7352 C C . ILE A 1 32 ? -9.024 19.946 1.230 1.00 0.00 ? ? ? ? ? 32 ILE A C 4 ATOM 7353 O O . ILE A 1 32 ? -9.344 19.545 0.112 1.00 0.00 ? ? ? ? ? 32 ILE A O 4 ATOM 7354 C CB . ILE A 1 32 ? -6.810 20.548 2.370 1.00 0.00 ? ? ? ? ? 32 ILE A CB 4 ATOM 7355 C CG1 . ILE A 1 32 ? -7.245 21.098 3.730 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 4 ATOM 7356 C CG2 . ILE A 1 32 ? -6.699 21.651 1.315 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 4 ATOM 7357 C CD1 . ILE A 1 32 ? -6.061 21.172 4.696 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 4 ATOM 7358 H H . ILE A 1 32 ? -6.101 18.766 0.817 1.00 0.00 ? ? ? ? ? 32 ILE A H 4 ATOM 7359 H HA . ILE A 1 32 ? -8.030 18.859 2.784 1.00 0.00 ? ? ? ? ? 32 ILE A HA 4 ATOM 7360 H HB . ILE A 1 32 ? -5.814 20.124 2.498 1.00 0.00 ? ? ? ? ? 32 ILE A HB 4 ATOM 7361 H HG12 . ILE A 1 32 ? -7.679 22.090 3.603 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 4 ATOM 7362 H HG13 . ILE A 1 32 ? -8.023 20.461 4.151 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 4 ATOM 7363 H HG21 . ILE A 1 32 ? -5.654 21.787 1.039 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 4 ATOM 7364 H HG22 . ILE A 1 32 ? -7.274 21.368 0.432 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 4 ATOM 7365 H HG23 . ILE A 1 32 ? -7.092 22.583 1.721 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 4 ATOM 7366 H HD11 . ILE A 1 32 ? -5.129 21.141 4.131 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 4 ATOM 7367 H HD12 . ILE A 1 32 ? -6.112 22.102 5.262 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 4 ATOM 7368 H HD13 . ILE A 1 32 ? -6.098 20.326 5.382 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 4 ATOM 7369 N N . GLU A 1 33 ? -9.717 20.825 1.939 1.00 0.00 ? ? ? ? ? 33 GLU A N 4 ATOM 7370 C CA . GLU A 1 33 ? -10.950 21.396 1.424 1.00 0.00 ? ? ? ? ? 33 GLU A CA 4 ATOM 7371 C C . GLU A 1 33 ? -12.039 20.325 1.347 1.00 0.00 ? ? ? ? ? 33 GLU A C 4 ATOM 7372 O O . GLU A 1 33 ? -13.035 20.393 2.066 1.00 0.00 ? ? ? ? ? 33 GLU A O 4 ATOM 7373 C CB . GLU A 1 33 ? -10.724 22.048 0.059 1.00 0.00 ? ? ? ? ? 33 GLU A CB 4 ATOM 7374 C CG . GLU A 1 33 ? -9.630 23.115 0.135 1.00 0.00 ? ? ? ? ? 33 GLU A CG 4 ATOM 7375 C CD . GLU A 1 33 ? -8.937 23.287 -1.219 1.00 0.00 ? ? ? ? ? 33 GLU A CD 4 ATOM 7376 O OE1 . GLU A 1 33 ? -7.796 22.792 -1.339 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 4 ATOM 7377 O OE2 . GLU A 1 33 ? -9.565 23.909 -2.103 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 4 ATOM 7378 H H . GLU A 1 33 ? -9.450 21.146 2.847 1.00 0.00 ? ? ? ? ? 33 GLU A H 4 ATOM 7379 H HA . GLU A 1 33 ? -11.236 22.163 2.143 1.00 0.00 ? ? ? ? ? 33 GLU A HA 4 ATOM 7380 H HB2 . GLU A 1 33 ? -10.445 21.287 -0.670 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 4 ATOM 7381 H HB3 . GLU A 1 33 ? -11.653 22.499 -0.291 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 4 ATOM 7382 H HG2 . GLU A 1 33 ? -10.064 24.064 0.448 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 4 ATOM 7383 H HG3 . GLU A 1 33 ? -8.896 22.835 0.890 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 4 ATOM 7384 N N . SER A 1 34 ? -11.814 19.359 0.468 1.00 0.00 ? ? ? ? ? 34 SER A N 4 ATOM 7385 C CA . SER A 1 34 ? -12.764 18.275 0.287 1.00 0.00 ? ? ? ? ? 34 SER A CA 4 ATOM 7386 C C . SER A 1 34 ? -12.688 17.310 1.472 1.00 0.00 ? ? ? ? ? 34 SER A C 4 ATOM 7387 O O . SER A 1 34 ? -13.478 16.371 1.564 1.00 0.00 ? ? ? ? ? 34 SER A O 4 ATOM 7388 C CB . SER A 1 34 ? -12.505 17.528 -1.023 1.00 0.00 ? ? ? ? ? 34 SER A CB 4 ATOM 7389 O OG . SER A 1 34 ? -13.716 17.190 -1.693 1.00 0.00 ? ? ? ? ? 34 SER A OG 4 ATOM 7390 H H . SER A 1 34 ? -11.002 19.310 -0.113 1.00 0.00 ? ? ? ? ? 34 SER A H 4 ATOM 7391 H HA . SER A 1 34 ? -13.743 18.753 0.245 1.00 0.00 ? ? ? ? ? 34 SER A HA 4 ATOM 7392 H HB2 . SER A 1 34 ? -11.888 18.145 -1.676 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 4 ATOM 7393 H HB3 . SER A 1 34 ? -11.939 16.619 -0.816 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 4 ATOM 7394 H HG . SER A 1 34 ? -14.489 17.269 -1.064 1.00 0.00 ? ? ? ? ? 34 SER A HG 4 ATOM 7395 N N . GLY A 1 35 ? -11.731 17.574 2.350 1.00 0.00 ? ? ? ? ? 35 GLY A N 4 ATOM 7396 C CA . GLY A 1 35 ? -11.542 16.741 3.525 1.00 0.00 ? ? ? ? ? 35 GLY A CA 4 ATOM 7397 C C . GLY A 1 35 ? -10.577 15.591 3.232 1.00 0.00 ? ? ? ? ? 35 GLY A C 4 ATOM 7398 O O . GLY A 1 35 ? -10.599 15.020 2.143 1.00 0.00 ? ? ? ? ? 35 GLY A O 4 ATOM 7399 H H . GLY A 1 35 ? -11.093 18.340 2.267 1.00 0.00 ? ? ? ? ? 35 GLY A H 4 ATOM 7400 H HA2 . GLY A 1 35 ? -11.155 17.346 4.345 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 4 ATOM 7401 H HA3 . GLY A 1 35 ? -12.503 16.341 3.850 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 4 ATOM 7402 N N . GLU A 1 36 ? -9.753 15.285 4.224 1.00 0.00 ? ? ? ? ? 36 GLU A N 4 ATOM 7403 C CA . GLU A 1 36 ? -8.782 14.213 4.086 1.00 0.00 ? ? ? ? ? 36 GLU A CA 4 ATOM 7404 C C . GLU A 1 36 ? -9.494 12.876 3.869 1.00 0.00 ? ? ? ? ? 36 GLU A C 4 ATOM 7405 O O . GLU A 1 36 ? -10.611 12.680 4.344 1.00 0.00 ? ? ? ? ? 36 GLU A O 4 ATOM 7406 C CB . GLU A 1 36 ? -7.859 14.150 5.305 1.00 0.00 ? ? ? ? ? 36 GLU A CB 4 ATOM 7407 C CG . GLU A 1 36 ? -6.610 15.009 5.091 1.00 0.00 ? ? ? ? ? 36 GLU A CG 4 ATOM 7408 C CD . GLU A 1 36 ? -5.341 14.158 5.167 1.00 0.00 ? ? ? ? ? 36 GLU A CD 4 ATOM 7409 O OE1 . GLU A 1 36 ? -4.393 14.612 5.844 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 4 ATOM 7410 O OE2 . GLU A 1 36 ? -5.346 13.074 4.546 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 4 ATOM 7411 H H . GLU A 1 36 ? -9.743 15.755 5.107 1.00 0.00 ? ? ? ? ? 36 GLU A H 4 ATOM 7412 H HA . GLU A 1 36 ? -8.194 14.467 3.205 1.00 0.00 ? ? ? ? ? 36 GLU A HA 4 ATOM 7413 H HB2 . GLU A 1 36 ? -8.394 14.495 6.189 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 4 ATOM 7414 H HB3 . GLU A 1 36 ? -7.566 13.117 5.491 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 4 ATOM 7415 H HG2 . GLU A 1 36 ? -6.665 15.501 4.120 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 4 ATOM 7416 H HG3 . GLU A 1 36 ? -6.572 15.795 5.845 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 4 ATOM 7417 N N . LYS A 1 37 ? -8.818 11.993 3.150 1.00 0.00 ? ? ? ? ? 37 LYS A N 4 ATOM 7418 C CA . LYS A 1 37 ? -9.372 10.680 2.863 1.00 0.00 ? ? ? ? ? 37 LYS A CA 4 ATOM 7419 C C . LYS A 1 37 ? -8.399 9.604 3.348 1.00 0.00 ? ? ? ? ? 37 LYS A C 4 ATOM 7420 O O . LYS A 1 37 ? -7.391 9.913 3.982 1.00 0.00 ? ? ? ? ? 37 LYS A O 4 ATOM 7421 C CB . LYS A 1 37 ? -9.731 10.562 1.380 1.00 0.00 ? ? ? ? ? 37 LYS A CB 4 ATOM 7422 C CG . LYS A 1 37 ? -11.050 11.276 1.077 1.00 0.00 ? ? ? ? ? 37 LYS A CG 4 ATOM 7423 C CD . LYS A 1 37 ? -12.232 10.310 1.172 1.00 0.00 ? ? ? ? ? 37 LYS A CD 4 ATOM 7424 C CE . LYS A 1 37 ? -12.842 10.051 -0.207 1.00 0.00 ? ? ? ? ? 37 LYS A CE 4 ATOM 7425 N NZ . LYS A 1 37 ? -14.317 9.975 -0.115 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 4 ATOM 7426 H H . LYS A 1 37 ? -7.910 12.161 2.766 1.00 0.00 ? ? ? ? ? 37 LYS A H 4 ATOM 7427 H HA . LYS A 1 37 ? -10.300 10.587 3.428 1.00 0.00 ? ? ? ? ? 37 LYS A HA 4 ATOM 7428 H HB2 . LYS A 1 37 ? -8.934 10.991 0.774 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 4 ATOM 7429 H HB3 . LYS A 1 37 ? -9.811 9.511 1.105 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 4 ATOM 7430 H HG2 . LYS A 1 37 ? -11.191 12.099 1.778 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 4 ATOM 7431 H HG3 . LYS A 1 37 ? -11.011 11.711 0.079 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 4 ATOM 7432 H HD2 . LYS A 1 37 ? -11.901 9.367 1.610 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 4 ATOM 7433 H HD3 . LYS A 1 37 ? -12.990 10.721 1.838 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 4 ATOM 7434 H HE2 . LYS A 1 37 ? -12.555 10.849 -0.893 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 4 ATOM 7435 H HE3 . LYS A 1 37 ? -12.448 9.121 -0.617 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 4 ATOM 7436 H HZ1 . LYS A 1 37 ? -14.623 9.074 -0.424 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 4 ATOM 7437 H HZ2 . LYS A 1 37 ? -14.600 10.116 0.833 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 4 ATOM 7438 H HZ3 . LYS A 1 37 ? -14.724 10.681 -0.694 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 4 ATOM 7439 N N . LYS A 1 38 ? -8.734 8.362 3.030 1.00 0.00 ? ? ? ? ? 38 LYS A N 4 ATOM 7440 C CA . LYS A 1 38 ? -7.903 7.238 3.426 1.00 0.00 ? ? ? ? ? 38 LYS A CA 4 ATOM 7441 C C . LYS A 1 38 ? -7.506 6.440 2.182 1.00 0.00 ? ? ? ? ? 38 LYS A C 4 ATOM 7442 O O . LYS A 1 38 ? -8.311 6.269 1.267 1.00 0.00 ? ? ? ? ? 38 LYS A O 4 ATOM 7443 C CB . LYS A 1 38 ? -8.607 6.400 4.494 1.00 0.00 ? ? ? ? ? 38 LYS A CB 4 ATOM 7444 C CG . LYS A 1 38 ? -9.878 5.755 3.937 1.00 0.00 ? ? ? ? ? 38 LYS A CG 4 ATOM 7445 C CD . LYS A 1 38 ? -9.628 4.296 3.551 1.00 0.00 ? ? ? ? ? 38 LYS A CD 4 ATOM 7446 C CE . LYS A 1 38 ? -10.750 3.393 4.068 1.00 0.00 ? ? ? ? ? 38 LYS A CE 4 ATOM 7447 N NZ . LYS A 1 38 ? -11.948 3.511 3.208 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 4 ATOM 7448 H H . LYS A 1 38 ? -9.556 8.119 2.514 1.00 0.00 ? ? ? ? ? 38 LYS A H 4 ATOM 7449 H HA . LYS A 1 38 ? -6.998 7.644 3.878 1.00 0.00 ? ? ? ? ? 38 LYS A HA 4 ATOM 7450 H HB2 . LYS A 1 38 ? -7.932 5.625 4.859 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 4 ATOM 7451 H HB3 . LYS A 1 38 ? -8.859 7.029 5.348 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 4 ATOM 7452 H HG2 . LYS A 1 38 ? -10.673 5.808 4.681 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 4 ATOM 7453 H HG3 . LYS A 1 38 ? -10.220 6.312 3.065 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 4 ATOM 7454 H HD2 . LYS A 1 38 ? -9.557 4.209 2.467 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 4 ATOM 7455 H HD3 . LYS A 1 38 ? -8.673 3.966 3.960 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 4 ATOM 7456 H HE2 . LYS A 1 38 ? -10.411 2.357 4.089 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 4 ATOM 7457 H HE3 . LYS A 1 38 ? -11.002 3.666 5.093 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 4 ATOM 7458 H HZ1 . LYS A 1 38 ? -12.585 4.169 3.611 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 4 ATOM 7459 H HZ2 . LYS A 1 38 ? -11.676 3.826 2.298 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 4 ATOM 7460 H HZ3 . LYS A 1 38 ? -12.394 2.619 3.132 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 4 ATOM 7461 N N . THR A 1 39 ? -6.266 5.973 2.188 1.00 0.00 ? ? ? ? ? 39 THR A N 4 ATOM 7462 C CA . THR A 1 39 ? -5.753 5.198 1.071 1.00 0.00 ? ? ? ? ? 39 THR A CA 4 ATOM 7463 C C . THR A 1 39 ? -5.708 3.712 1.430 1.00 0.00 ? ? ? ? ? 39 THR A C 4 ATOM 7464 O O . THR A 1 39 ? -5.231 3.342 2.501 1.00 0.00 ? ? ? ? ? 39 THR A O 4 ATOM 7465 C CB . THR A 1 39 ? -4.388 5.771 0.685 1.00 0.00 ? ? ? ? ? 39 THR A CB 4 ATOM 7466 O OG1 . THR A 1 39 ? -4.069 5.114 -0.538 1.00 0.00 ? ? ? ? ? 39 THR A OG1 4 ATOM 7467 C CG2 . THR A 1 39 ? -3.278 5.335 1.643 1.00 0.00 ? ? ? ? ? 39 THR A CG2 4 ATOM 7468 H H . THR A 1 39 ? -5.618 6.117 2.935 1.00 0.00 ? ? ? ? ? 39 THR A H 4 ATOM 7469 H HA . THR A 1 39 ? -6.442 5.304 0.233 1.00 0.00 ? ? ? ? ? 39 THR A HA 4 ATOM 7470 H HB . THR A 1 39 ? -4.430 6.858 0.606 1.00 0.00 ? ? ? ? ? 39 THR A HB 4 ATOM 7471 H HG1 . THR A 1 39 ? -4.402 5.652 -1.313 1.00 0.00 ? ? ? ? ? 39 THR A HG1 4 ATOM 7472 H HG21 . THR A 1 39 ? -3.200 4.248 1.638 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 4 ATOM 7473 H HG22 . THR A 1 39 ? -2.330 5.769 1.323 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 4 ATOM 7474 H HG23 . THR A 1 39 ? -3.512 5.677 2.651 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 4 ATOM 7475 N N . LEU A 1 40 ? -6.213 2.899 0.513 1.00 0.00 ? ? ? ? ? 40 LEU A N 4 ATOM 7476 C CA . LEU A 1 40 ? -6.236 1.461 0.719 1.00 0.00 ? ? ? ? ? 40 LEU A CA 4 ATOM 7477 C C . LEU A 1 40 ? -5.291 0.791 -0.280 1.00 0.00 ? ? ? ? ? 40 LEU A C 4 ATOM 7478 O O . LEU A 1 40 ? -5.460 0.932 -1.490 1.00 0.00 ? ? ? ? ? 40 LEU A O 4 ATOM 7479 C CB . LEU A 1 40 ? -7.672 0.934 0.655 1.00 0.00 ? ? ? ? ? 40 LEU A CB 4 ATOM 7480 C CG . LEU A 1 40 ? -7.825 -0.585 0.562 1.00 0.00 ? ? ? ? ? 40 LEU A CG 4 ATOM 7481 C CD1 . LEU A 1 40 ? -6.810 -1.295 1.461 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 4 ATOM 7482 C CD2 . LEU A 1 40 ? -9.261 -1.012 0.872 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 4 ATOM 7483 H H . LEU A 1 40 ? -6.599 3.208 -0.356 1.00 0.00 ? ? ? ? ? 40 LEU A H 4 ATOM 7484 H HA . LEU A 1 40 ? -5.867 1.269 1.726 1.00 0.00 ? ? ? ? ? 40 LEU A HA 4 ATOM 7485 H HB2 . LEU A 1 40 ? -8.204 1.279 1.542 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 4 ATOM 7486 H HB3 . LEU A 1 40 ? -8.164 1.383 -0.207 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 4 ATOM 7487 H HG . LEU A 1 40 ? -7.613 -0.888 -0.463 1.00 0.00 ? ? ? ? ? 40 LEU A HG 4 ATOM 7488 H HD11 . LEU A 1 40 ? -7.273 -1.525 2.421 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 4 ATOM 7489 H HD12 . LEU A 1 40 ? -6.486 -2.220 0.983 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 4 ATOM 7490 H HD13 . LEU A 1 40 ? -5.948 -0.646 1.618 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 4 ATOM 7491 H HD21 . LEU A 1 40 ? -9.469 -0.846 1.929 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 4 ATOM 7492 H HD22 . LEU A 1 40 ? -9.953 -0.423 0.269 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 4 ATOM 7493 H HD23 . LEU A 1 40 ? -9.385 -2.069 0.639 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 4 ATOM 7494 N N . ILE A 1 41 ? -4.316 0.077 0.264 1.00 0.00 ? ? ? ? ? 41 ILE A N 4 ATOM 7495 C CA . ILE A 1 41 ? -3.344 -0.615 -0.565 1.00 0.00 ? ? ? ? ? 41 ILE A CA 4 ATOM 7496 C C . ILE A 1 41 ? -3.854 -2.024 -0.874 1.00 0.00 ? ? ? ? ? 41 ILE A C 4 ATOM 7497 O O . ILE A 1 41 ? -4.559 -2.625 -0.064 1.00 0.00 ? ? ? ? ? 41 ILE A O 4 ATOM 7498 C CB . ILE A 1 41 ? -1.964 -0.593 0.096 1.00 0.00 ? ? ? ? ? 41 ILE A CB 4 ATOM 7499 C CG1 . ILE A 1 41 ? -1.344 0.804 0.023 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 4 ATOM 7500 C CG2 . ILE A 1 41 ? -1.049 -1.659 -0.508 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 4 ATOM 7501 C CD1 . ILE A 1 41 ? -0.434 1.064 1.225 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 4 ATOM 7502 H H . ILE A 1 41 ? -4.186 -0.033 1.249 1.00 0.00 ? ? ? ? ? 41 ILE A H 4 ATOM 7503 H HA . ILE A 1 41 ? -3.261 -0.064 -1.501 1.00 0.00 ? ? ? ? ? 41 ILE A HA 4 ATOM 7504 H HB . ILE A 1 41 ? -2.087 -0.835 1.152 1.00 0.00 ? ? ? ? ? 41 ILE A HB 4 ATOM 7505 H HG12 . ILE A 1 41 ? -0.771 0.903 -0.899 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 4 ATOM 7506 H HG13 . ILE A 1 41 ? -2.133 1.555 -0.010 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 4 ATOM 7507 H HG21 . ILE A 1 41 ? -1.116 -2.573 0.082 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 4 ATOM 7508 H HG22 . ILE A 1 41 ? -1.358 -1.865 -1.533 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 4 ATOM 7509 H HG23 . ILE A 1 41 ? -0.020 -1.299 -0.504 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 4 ATOM 7510 H HD11 . ILE A 1 41 ? -0.982 1.632 1.978 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 4 ATOM 7511 H HD12 . ILE A 1 41 ? -0.113 0.113 1.650 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 4 ATOM 7512 H HD13 . ILE A 1 41 ? 0.438 1.633 0.905 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 4 ATOM 7513 N N . VAL A 1 42 ? -3.479 -2.510 -2.048 1.00 0.00 ? ? ? ? ? 42 VAL A N 4 ATOM 7514 C CA . VAL A 1 42 ? -3.890 -3.837 -2.475 1.00 0.00 ? ? ? ? ? 42 VAL A CA 4 ATOM 7515 C C . VAL A 1 42 ? -2.654 -4.727 -2.620 1.00 0.00 ? ? ? ? ? 42 VAL A C 4 ATOM 7516 O O . VAL A 1 42 ? -1.654 -4.316 -3.208 1.00 0.00 ? ? ? ? ? 42 VAL A O 4 ATOM 7517 C CB . VAL A 1 42 ? -4.713 -3.742 -3.761 1.00 0.00 ? ? ? ? ? 42 VAL A CB 4 ATOM 7518 C CG1 . VAL A 1 42 ? -5.335 -5.094 -4.115 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 4 ATOM 7519 C CG2 . VAL A 1 42 ? -5.786 -2.658 -3.646 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 4 ATOM 7520 H H . VAL A 1 42 ? -2.906 -2.015 -2.701 1.00 0.00 ? ? ? ? ? 42 VAL A H 4 ATOM 7521 H HA . VAL A 1 42 ? -4.529 -4.250 -1.695 1.00 0.00 ? ? ? ? ? 42 VAL A HA 4 ATOM 7522 H HB . VAL A 1 42 ? -4.039 -3.461 -4.570 1.00 0.00 ? ? ? ? ? 42 VAL A HB 4 ATOM 7523 H HG11 . VAL A 1 42 ? -5.663 -5.593 -3.204 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 4 ATOM 7524 H HG12 . VAL A 1 42 ? -6.190 -4.939 -4.773 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 4 ATOM 7525 H HG13 . VAL A 1 42 ? -4.594 -5.713 -4.622 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 4 ATOM 7526 H HG21 . VAL A 1 42 ? -6.639 -2.923 -4.271 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 4 ATOM 7527 H HG22 . VAL A 1 42 ? -6.109 -2.575 -2.608 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 4 ATOM 7528 H HG23 . VAL A 1 42 ? -5.376 -1.703 -3.976 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 4 ATOM 7529 N N . LEU A 1 43 ? -2.762 -5.930 -2.075 1.00 0.00 ? ? ? ? ? 43 LEU A N 4 ATOM 7530 C CA . LEU A 1 43 ? -1.666 -6.881 -2.137 1.00 0.00 ? ? ? ? ? 43 LEU A CA 4 ATOM 7531 C C . LEU A 1 43 ? -2.150 -8.169 -2.807 1.00 0.00 ? ? ? ? ? 43 LEU A C 4 ATOM 7532 O O . LEU A 1 43 ? -2.908 -8.934 -2.213 1.00 0.00 ? ? ? ? ? 43 LEU A O 4 ATOM 7533 C CB . LEU A 1 43 ? -1.066 -7.099 -0.747 1.00 0.00 ? ? ? ? ? 43 LEU A CB 4 ATOM 7534 C CG . LEU A 1 43 ? -0.613 -5.839 -0.006 1.00 0.00 ? ? ? ? ? 43 LEU A CG 4 ATOM 7535 C CD1 . LEU A 1 43 ? -0.338 -6.139 1.469 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 4 ATOM 7536 C CD2 . LEU A 1 43 ? 0.595 -5.203 -0.697 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 4 ATOM 7537 H H . LEU A 1 43 ? -3.578 -6.256 -1.599 1.00 0.00 ? ? ? ? ? 43 LEU A H 4 ATOM 7538 H HA . LEU A 1 43 ? -0.886 -6.441 -2.759 1.00 0.00 ? ? ? ? ? 43 LEU A HA 4 ATOM 7539 H HB2 . LEU A 1 43 ? -1.805 -7.612 -0.131 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 4 ATOM 7540 H HB3 . LEU A 1 43 ? -0.211 -7.768 -0.842 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 4 ATOM 7541 H HG . LEU A 1 43 ? -1.424 -5.112 -0.042 1.00 0.00 ? ? ? ? ? 43 LEU A HG 4 ATOM 7542 H HD11 . LEU A 1 43 ? 0.222 -5.313 1.909 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 4 ATOM 7543 H HD12 . LEU A 1 43 ? -1.284 -6.258 1.997 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 4 ATOM 7544 H HD13 . LEU A 1 43 ? 0.243 -7.057 1.551 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 4 ATOM 7545 H HD21 . LEU A 1 43 ? 1.010 -4.423 -0.057 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 4 ATOM 7546 H HD22 . LEU A 1 43 ? 1.353 -5.965 -0.879 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 4 ATOM 7547 H HD23 . LEU A 1 43 ? 0.284 -4.766 -1.646 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 4 ATOM 7548 N N . THR A 1 44 ? -1.694 -8.367 -4.035 1.00 0.00 ? ? ? ? ? 44 THR A N 4 ATOM 7549 C CA . THR A 1 44 ? -2.071 -9.549 -4.791 1.00 0.00 ? ? ? ? ? 44 THR A CA 4 ATOM 7550 C C . THR A 1 44 ? -0.949 -10.588 -4.752 1.00 0.00 ? ? ? ? ? 44 THR A C 4 ATOM 7551 O O . THR A 1 44 ? 0.069 -10.434 -5.425 1.00 0.00 ? ? ? ? ? 44 THR A O 4 ATOM 7552 C CB . THR A 1 44 ? -2.440 -9.105 -6.208 1.00 0.00 ? ? ? ? ? 44 THR A CB 4 ATOM 7553 O OG1 . THR A 1 44 ? -3.841 -8.855 -6.141 1.00 0.00 ? ? ? ? ? 44 THR A OG1 4 ATOM 7554 C CG2 . THR A 1 44 ? -2.312 -10.238 -7.228 1.00 0.00 ? ? ? ? ? 44 THR A CG2 4 ATOM 7555 H H . THR A 1 44 ? -1.078 -7.740 -4.511 1.00 0.00 ? ? ? ? ? 44 THR A H 4 ATOM 7556 H HA . THR A 1 44 ? -2.941 -9.999 -4.313 1.00 0.00 ? ? ? ? ? 44 THR A HA 4 ATOM 7557 H HB . THR A 1 44 ? -1.850 -8.240 -6.511 1.00 0.00 ? ? ? ? ? 44 THR A HB 4 ATOM 7558 H HG1 . THR A 1 44 ? -4.078 -8.078 -6.723 1.00 0.00 ? ? ? ? ? 44 THR A HG1 4 ATOM 7559 H HG21 . THR A 1 44 ? -3.199 -10.260 -7.861 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 4 ATOM 7560 H HG22 . THR A 1 44 ? -1.429 -10.073 -7.847 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 4 ATOM 7561 H HG23 . THR A 1 44 ? -2.215 -11.189 -6.705 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 4 ATOM 7562 N N . ASN A 1 45 ? -1.173 -11.625 -3.958 1.00 0.00 ? ? ? ? ? 45 ASN A N 4 ATOM 7563 C CA . ASN A 1 45 ? -0.194 -12.689 -3.822 1.00 0.00 ? ? ? ? ? 45 ASN A CA 4 ATOM 7564 C C . ASN A 1 45 ? -0.134 -13.490 -5.125 1.00 0.00 ? ? ? ? ? 45 ASN A C 4 ATOM 7565 O O . ASN A 1 45 ? -1.078 -14.201 -5.464 1.00 0.00 ? ? ? ? ? 45 ASN A O 4 ATOM 7566 C CB . ASN A 1 45 ? -0.577 -13.650 -2.694 1.00 0.00 ? ? ? ? ? 45 ASN A CB 4 ATOM 7567 C CG . ASN A 1 45 ? 0.669 -14.238 -2.028 1.00 0.00 ? ? ? ? ? 45 ASN A CG 4 ATOM 7568 O OD1 . ASN A 1 45 ? 1.794 -13.869 -2.322 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 4 ATOM 7569 N ND2 . ASN A 1 45 ? 0.406 -15.170 -1.117 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 4 ATOM 7570 H H . ASN A 1 45 ? -2.004 -11.743 -3.414 1.00 0.00 ? ? ? ? ? 45 ASN A H 4 ATOM 7571 H HA . ASN A 1 45 ? 0.747 -12.186 -3.598 1.00 0.00 ? ? ? ? ? 45 ASN A HA 4 ATOM 7572 H HB2 . ASN A 1 45 ? -1.176 -13.124 -1.952 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 4 ATOM 7573 H HB3 . ASN A 1 45 ? -1.196 -14.454 -3.091 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 4 ATOM 7574 H HD21 . ASN A 1 45 ? -0.541 -15.427 -0.923 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 4 ATOM 7575 H HD22 . ASN A 1 45 ? 1.155 -15.615 -0.626 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 4 ATOM 7576 N N . VAL A 1 46 ? 0.986 -13.347 -5.818 1.00 0.00 ? ? ? ? ? 46 VAL A N 4 ATOM 7577 C CA . VAL A 1 46 ? 1.182 -14.047 -7.076 1.00 0.00 ? ? ? ? ? 46 VAL A CA 4 ATOM 7578 C C . VAL A 1 46 ? 2.049 -15.285 -6.836 1.00 0.00 ? ? ? ? ? 46 VAL A C 4 ATOM 7579 O O . VAL A 1 46 ? 2.877 -15.639 -7.674 1.00 0.00 ? ? ? ? ? 46 VAL A O 4 ATOM 7580 C CB . VAL A 1 46 ? 1.773 -13.096 -8.119 1.00 0.00 ? ? ? ? ? 46 VAL A CB 4 ATOM 7581 C CG1 . VAL A 1 46 ? 0.928 -11.827 -8.245 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 4 ATOM 7582 C CG2 . VAL A 1 46 ? 3.228 -12.756 -7.787 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 4 ATOM 7583 H H . VAL A 1 46 ? 1.749 -12.766 -5.535 1.00 0.00 ? ? ? ? ? 46 VAL A H 4 ATOM 7584 H HA . VAL A 1 46 ? 0.202 -14.369 -7.430 1.00 0.00 ? ? ? ? ? 46 VAL A HA 4 ATOM 7585 H HB . VAL A 1 46 ? 1.760 -13.605 -9.082 1.00 0.00 ? ? ? ? ? 46 VAL A HB 4 ATOM 7586 H HG11 . VAL A 1 46 ? 1.146 -11.339 -9.195 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 4 ATOM 7587 H HG12 . VAL A 1 46 ? -0.129 -12.090 -8.205 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 4 ATOM 7588 H HG13 . VAL A 1 46 ? 1.165 -11.149 -7.425 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 4 ATOM 7589 H HG21 . VAL A 1 46 ? 3.720 -13.634 -7.370 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 4 ATOM 7590 H HG22 . VAL A 1 46 ? 3.744 -12.447 -8.696 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 4 ATOM 7591 H HG23 . VAL A 1 46 ? 3.254 -11.944 -7.060 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 4 ATOM 7592 N N . THR A 1 47 ? 1.829 -15.908 -5.688 1.00 0.00 ? ? ? ? ? 47 THR A N 4 ATOM 7593 C CA . THR A 1 47 ? 2.580 -17.099 -5.326 1.00 0.00 ? ? ? ? ? 47 THR A CA 4 ATOM 7594 C C . THR A 1 47 ? 1.636 -18.288 -5.137 1.00 0.00 ? ? ? ? ? 47 THR A C 4 ATOM 7595 O O . THR A 1 47 ? 0.423 -18.112 -5.036 1.00 0.00 ? ? ? ? ? 47 THR A O 4 ATOM 7596 C CB . THR A 1 47 ? 3.407 -16.776 -4.081 1.00 0.00 ? ? ? ? ? 47 THR A CB 4 ATOM 7597 O OG1 . THR A 1 47 ? 2.560 -15.927 -3.311 1.00 0.00 ? ? ? ? ? 47 THR A OG1 4 ATOM 7598 C CG2 . THR A 1 47 ? 4.623 -15.902 -4.396 1.00 0.00 ? ? ? ? ? 47 THR A CG2 4 ATOM 7599 H H . THR A 1 47 ? 1.154 -15.613 -5.011 1.00 0.00 ? ? ? ? ? 47 THR A H 4 ATOM 7600 H HA . THR A 1 47 ? 3.247 -17.348 -6.152 1.00 0.00 ? ? ? ? ? 47 THR A HA 4 ATOM 7601 H HB . THR A 1 47 ? 3.707 -17.688 -3.565 1.00 0.00 ? ? ? ? ? 47 THR A HB 4 ATOM 7602 H HG1 . THR A 1 47 ? 1.727 -16.418 -3.055 1.00 0.00 ? ? ? ? ? 47 THR A HG1 4 ATOM 7603 H HG21 . THR A 1 47 ? 4.339 -15.128 -5.110 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 4 ATOM 7604 H HG22 . THR A 1 47 ? 4.982 -15.435 -3.479 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 4 ATOM 7605 H HG23 . THR A 1 47 ? 5.413 -16.519 -4.823 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 4 ATOM 7606 N N . LYS A 1 48 ? 2.229 -19.472 -5.095 1.00 0.00 ? ? ? ? ? 48 LYS A N 4 ATOM 7607 C CA . LYS A 1 48 ? 1.456 -20.690 -4.920 1.00 0.00 ? ? ? ? ? 48 LYS A CA 4 ATOM 7608 C C . LYS A 1 48 ? 1.478 -21.095 -3.444 1.00 0.00 ? ? ? ? ? 48 LYS A C 4 ATOM 7609 O O . LYS A 1 48 ? 1.226 -22.252 -3.111 1.00 0.00 ? ? ? ? ? 48 LYS A O 4 ATOM 7610 C CB . LYS A 1 48 ? 1.957 -21.783 -5.865 1.00 0.00 ? ? ? ? ? 48 LYS A CB 4 ATOM 7611 C CG . LYS A 1 48 ? 1.147 -21.799 -7.163 1.00 0.00 ? ? ? ? ? 48 LYS A CG 4 ATOM 7612 C CD . LYS A 1 48 ? 2.023 -21.427 -8.361 1.00 0.00 ? ? ? ? ? 48 LYS A CD 4 ATOM 7613 C CE . LYS A 1 48 ? 2.296 -22.648 -9.241 1.00 0.00 ? ? ? ? ? 48 LYS A CE 4 ATOM 7614 N NZ . LYS A 1 48 ? 3.643 -23.196 -8.965 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 4 ATOM 7615 H H . LYS A 1 48 ? 3.216 -19.606 -5.178 1.00 0.00 ? ? ? ? ? 48 LYS A H 4 ATOM 7616 H HA . LYS A 1 48 ? 0.427 -20.467 -5.201 1.00 0.00 ? ? ? ? ? 48 LYS A HA 4 ATOM 7617 H HB2 . LYS A 1 48 ? 3.010 -21.619 -6.092 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 4 ATOM 7618 H HB3 . LYS A 1 48 ? 1.884 -22.754 -5.375 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 4 ATOM 7619 H HG2 . LYS A 1 48 ? 0.718 -22.789 -7.316 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 4 ATOM 7620 H HG3 . LYS A 1 48 ? 0.315 -21.099 -7.085 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 4 ATOM 7621 H HD2 . LYS A 1 48 ? 1.531 -20.652 -8.949 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 4 ATOM 7622 H HD3 . LYS A 1 48 ? 2.967 -21.009 -8.010 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 4 ATOM 7623 H HE2 . LYS A 1 48 ? 1.542 -23.412 -9.057 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 4 ATOM 7624 H HE3 . LYS A 1 48 ? 2.219 -22.371 -10.292 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 4 ATOM 7625 H HZ1 . LYS A 1 48 ? 4.141 -22.569 -8.365 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 4 ATOM 7626 H HZ2 . LYS A 1 48 ? 3.556 -24.086 -8.517 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 4 ATOM 7627 H HZ3 . LYS A 1 48 ? 4.143 -23.302 -9.824 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 4 ATOM 7628 N N . ASN A 1 49 ? 1.782 -20.120 -2.600 1.00 0.00 ? ? ? ? ? 49 ASN A N 4 ATOM 7629 C CA . ASN A 1 49 ? 1.840 -20.360 -1.169 1.00 0.00 ? ? ? ? ? 49 ASN A CA 4 ATOM 7630 C C . ASN A 1 49 ? 1.567 -19.052 -0.424 1.00 0.00 ? ? ? ? ? 49 ASN A C 4 ATOM 7631 O O . ASN A 1 49 ? 1.775 -17.969 -0.970 1.00 0.00 ? ? ? ? ? 49 ASN A O 4 ATOM 7632 C CB . ASN A 1 49 ? 3.224 -20.863 -0.751 1.00 0.00 ? ? ? ? ? 49 ASN A CB 4 ATOM 7633 C CG . ASN A 1 49 ? 3.747 -21.911 -1.734 1.00 0.00 ? ? ? ? ? 49 ASN A CG 4 ATOM 7634 O OD1 . ASN A 1 49 ? 3.398 -23.079 -1.680 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 4 ATOM 7635 N ND2 . ASN A 1 49 ? 4.601 -21.431 -2.633 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 4 ATOM 7636 H H . ASN A 1 49 ? 1.986 -19.182 -2.880 1.00 0.00 ? ? ? ? ? 49 ASN A H 4 ATOM 7637 H HA . ASN A 1 49 ? 1.080 -21.117 -0.974 1.00 0.00 ? ? ? ? ? 49 ASN A HA 4 ATOM 7638 H HB2 . ASN A 1 49 ? 3.920 -20.025 -0.702 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 4 ATOM 7639 H HB3 . ASN A 1 49 ? 3.172 -21.292 0.250 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 4 ATOM 7640 H HD21 . ASN A 1 49 ? 4.845 -20.461 -2.623 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 4 ATOM 7641 H HD22 . ASN A 1 49 ? 4.999 -22.039 -3.320 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 4 ATOM 7642 N N . ILE A 1 50 ? 1.107 -19.195 0.810 1.00 0.00 ? ? ? ? ? 50 ILE A N 4 ATOM 7643 C CA . ILE A 1 50 ? 0.803 -18.038 1.634 1.00 0.00 ? ? ? ? ? 50 ILE A CA 4 ATOM 7644 C C . ILE A 1 50 ? 2.046 -17.151 1.738 1.00 0.00 ? ? ? ? ? 50 ILE A C 4 ATOM 7645 O O . ILE A 1 50 ? 3.171 -17.647 1.707 1.00 0.00 ? ? ? ? ? 50 ILE A O 4 ATOM 7646 C CB . ILE A 1 50 ? 0.247 -18.477 2.990 1.00 0.00 ? ? ? ? ? 50 ILE A CB 4 ATOM 7647 C CG1 . ILE A 1 50 ? -1.099 -19.187 2.826 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 4 ATOM 7648 C CG2 . ILE A 1 50 ? 0.157 -17.293 3.955 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 4 ATOM 7649 C CD1 . ILE A 1 50 ? -1.699 -19.545 4.187 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 4 ATOM 7650 H H . ILE A 1 50 ? 0.941 -20.080 1.245 1.00 0.00 ? ? ? ? ? 50 ILE A H 4 ATOM 7651 H HA . ILE A 1 50 ? 0.018 -17.475 1.130 1.00 0.00 ? ? ? ? ? 50 ILE A HA 4 ATOM 7652 H HB . ILE A 1 50 ? 0.939 -19.197 3.426 1.00 0.00 ? ? ? ? ? 50 ILE A HB 4 ATOM 7653 H HG12 . ILE A 1 50 ? -1.789 -18.544 2.279 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 4 ATOM 7654 H HG13 . ILE A 1 50 ? -0.967 -20.091 2.233 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 4 ATOM 7655 H HG21 . ILE A 1 50 ? 1.074 -16.708 3.899 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 4 ATOM 7656 H HG22 . ILE A 1 50 ? -0.692 -16.666 3.683 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 4 ATOM 7657 H HG23 . ILE A 1 50 ? 0.024 -17.663 4.972 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 4 ATOM 7658 H HD11 . ILE A 1 50 ? -1.101 -20.329 4.653 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 4 ATOM 7659 H HD12 . ILE A 1 50 ? -1.703 -18.663 4.827 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 4 ATOM 7660 H HD13 . ILE A 1 50 ? -2.721 -19.900 4.052 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 4 ATOM 7661 N N . VAL A 1 51 ? 1.800 -15.855 1.858 1.00 0.00 ? ? ? ? ? 51 VAL A N 4 ATOM 7662 C CA . VAL A 1 51 ? 2.885 -14.894 1.966 1.00 0.00 ? ? ? ? ? 51 VAL A CA 4 ATOM 7663 C C . VAL A 1 51 ? 2.553 -13.878 3.061 1.00 0.00 ? ? ? ? ? 51 VAL A C 4 ATOM 7664 O O . VAL A 1 51 ? 1.529 -13.201 2.995 1.00 0.00 ? ? ? ? ? 51 VAL A O 4 ATOM 7665 C CB . VAL A 1 51 ? 3.145 -14.243 0.606 1.00 0.00 ? ? ? ? ? 51 VAL A CB 4 ATOM 7666 C CG1 . VAL A 1 51 ? 4.092 -13.049 0.742 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 4 ATOM 7667 C CG2 . VAL A 1 51 ? 3.690 -15.264 -0.395 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 4 ATOM 7668 H H . VAL A 1 51 ? 0.882 -15.459 1.882 1.00 0.00 ? ? ? ? ? 51 VAL A H 4 ATOM 7669 H HA . VAL A 1 51 ? 3.781 -15.442 2.256 1.00 0.00 ? ? ? ? ? 51 VAL A HA 4 ATOM 7670 H HB . VAL A 1 51 ? 2.194 -13.874 0.224 1.00 0.00 ? ? ? ? ? 51 VAL A HB 4 ATOM 7671 H HG11 . VAL A 1 51 ? 4.849 -13.095 -0.041 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 4 ATOM 7672 H HG12 . VAL A 1 51 ? 3.525 -12.123 0.646 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 4 ATOM 7673 H HG13 . VAL A 1 51 ? 4.577 -13.079 1.718 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 4 ATOM 7674 H HG21 . VAL A 1 51 ? 3.766 -16.240 0.086 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 4 ATOM 7675 H HG22 . VAL A 1 51 ? 3.016 -15.332 -1.248 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 4 ATOM 7676 H HG23 . VAL A 1 51 ? 4.676 -14.949 -0.735 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 4 ATOM 7677 N N . ALA A 1 52 ? 3.439 -13.805 4.044 1.00 0.00 ? ? ? ? ? 52 ALA A N 4 ATOM 7678 C CA . ALA A 1 52 ? 3.254 -12.883 5.152 1.00 0.00 ? ? ? ? ? 52 ALA A CA 4 ATOM 7679 C C . ALA A 1 52 ? 3.659 -11.475 4.711 1.00 0.00 ? ? ? ? ? 52 ALA A C 4 ATOM 7680 O O . ALA A 1 52 ? 4.795 -11.254 4.293 1.00 0.00 ? ? ? ? ? 52 ALA A O 4 ATOM 7681 C CB . ALA A 1 52 ? 4.056 -13.370 6.360 1.00 0.00 ? ? ? ? ? 52 ALA A CB 4 ATOM 7682 H H . ALA A 1 52 ? 4.270 -14.360 4.090 1.00 0.00 ? ? ? ? ? 52 ALA A H 4 ATOM 7683 H HA . ALA A 1 52 ? 2.195 -12.883 5.410 1.00 0.00 ? ? ? ? ? 52 ALA A HA 4 ATOM 7684 H HB1 . ALA A 1 52 ? 5.034 -12.888 6.365 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 4 ATOM 7685 H HB2 . ALA A 1 52 ? 3.522 -13.117 7.276 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 4 ATOM 7686 H HB3 . ALA A 1 52 ? 4.183 -14.450 6.301 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 4 ATOM 7687 N N . PHE A 1 53 ? 2.709 -10.559 4.820 1.00 0.00 ? ? ? ? ? 53 PHE A N 4 ATOM 7688 C CA . PHE A 1 53 ? 2.953 -9.178 4.438 1.00 0.00 ? ? ? ? ? 53 PHE A CA 4 ATOM 7689 C C . PHE A 1 53 ? 2.909 -8.256 5.659 1.00 0.00 ? ? ? ? ? 53 PHE A C 4 ATOM 7690 O O . PHE A 1 53 ? 2.203 -8.535 6.627 1.00 0.00 ? ? ? ? ? 53 PHE A O 4 ATOM 7691 C CB . PHE A 1 53 ? 1.837 -8.778 3.471 1.00 0.00 ? ? ? ? ? 53 PHE A CB 4 ATOM 7692 C CG . PHE A 1 53 ? 0.465 -8.628 4.131 1.00 0.00 ? ? ? ? ? 53 PHE A CG 4 ATOM 7693 C CD1 . PHE A 1 53 ? 0.129 -7.462 4.745 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 4 ATOM 7694 C CD2 . PHE A 1 53 ? -0.419 -9.661 4.104 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 4 ATOM 7695 C CE1 . PHE A 1 53 ? -1.144 -7.323 5.358 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 4 ATOM 7696 C CE2 . PHE A 1 53 ? -1.692 -9.522 4.717 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 4 ATOM 7697 C CZ . PHE A 1 53 ? -2.028 -8.356 5.331 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 4 ATOM 7698 H H . PHE A 1 53 ? 1.788 -10.746 5.161 1.00 0.00 ? ? ? ? ? 53 PHE A H 4 ATOM 7699 H HA . PHE A 1 53 ? 3.945 -9.137 3.990 1.00 0.00 ? ? ? ? ? 53 PHE A HA 4 ATOM 7700 H HB2 . PHE A 1 53 ? 2.104 -7.834 2.994 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 4 ATOM 7701 H HB3 . PHE A 1 53 ? 1.769 -9.526 2.681 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 4 ATOM 7702 H HD1 . PHE A 1 53 ? 0.838 -6.634 4.767 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 4 ATOM 7703 H HD2 . PHE A 1 53 ? -0.150 -10.596 3.612 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 4 ATOM 7704 H HE1 . PHE A 1 53 ? -1.413 -6.388 5.850 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 4 ATOM 7705 H HE2 . PHE A 1 53 ? -2.401 -10.350 4.695 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 4 ATOM 7706 H HZ . PHE A 1 53 ? -3.006 -8.250 5.801 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 4 ATOM 7707 N N . LYS A 1 54 ? 3.672 -7.176 5.572 1.00 0.00 ? ? ? ? ? 54 LYS A N 4 ATOM 7708 C CA . LYS A 1 54 ? 3.730 -6.212 6.657 1.00 0.00 ? ? ? ? ? 54 LYS A CA 4 ATOM 7709 C C . LYS A 1 54 ? 3.866 -4.803 6.075 1.00 0.00 ? ? ? ? ? 54 LYS A C 4 ATOM 7710 O O . LYS A 1 54 ? 4.759 -4.545 5.269 1.00 0.00 ? ? ? ? ? 54 LYS A O 4 ATOM 7711 C CB . LYS A 1 54 ? 4.840 -6.580 7.643 1.00 0.00 ? ? ? ? ? 54 LYS A CB 4 ATOM 7712 C CG . LYS A 1 54 ? 4.632 -7.989 8.201 1.00 0.00 ? ? ? ? ? 54 LYS A CG 4 ATOM 7713 C CD . LYS A 1 54 ? 5.378 -8.170 9.525 1.00 0.00 ? ? ? ? ? 54 LYS A CD 4 ATOM 7714 C CE . LYS A 1 54 ? 4.499 -8.880 10.557 1.00 0.00 ? ? ? ? ? 54 LYS A CE 4 ATOM 7715 N NZ . LYS A 1 54 ? 4.532 -8.160 11.849 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 4 ATOM 7716 H H . LYS A 1 54 ? 4.243 -6.957 4.781 1.00 0.00 ? ? ? ? ? 54 LYS A H 4 ATOM 7717 H HA . LYS A 1 54 ? 2.785 -6.272 7.198 1.00 0.00 ? ? ? ? ? 54 LYS A HA 4 ATOM 7718 H HB2 . LYS A 1 54 ? 5.808 -6.520 7.146 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 4 ATOM 7719 H HB3 . LYS A 1 54 ? 4.858 -5.860 8.462 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 4 ATOM 7720 H HG2 . LYS A 1 54 ? 3.568 -8.172 8.351 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 4 ATOM 7721 H HG3 . LYS A 1 54 ? 4.983 -8.726 7.479 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 4 ATOM 7722 H HD2 . LYS A 1 54 ? 6.288 -8.747 9.358 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 4 ATOM 7723 H HD3 . LYS A 1 54 ? 5.684 -7.197 9.910 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 4 ATOM 7724 H HE2 . LYS A 1 54 ? 3.474 -8.938 10.192 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 4 ATOM 7725 H HE3 . LYS A 1 54 ? 4.846 -9.904 10.695 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 4 ATOM 7726 H HZ1 . LYS A 1 54 ? 3.597 -8.007 12.169 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 4 ATOM 7727 H HZ2 . LYS A 1 54 ? 5.030 -8.706 12.523 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 4 ATOM 7728 H HZ3 . LYS A 1 54 ? 4.992 -7.280 11.729 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 4 ATOM 7729 N N . VAL A 1 55 ? 2.968 -3.930 6.505 1.00 0.00 ? ? ? ? ? 55 VAL A N 4 ATOM 7730 C CA . VAL A 1 55 ? 2.977 -2.555 6.036 1.00 0.00 ? ? ? ? ? 55 VAL A CA 4 ATOM 7731 C C . VAL A 1 55 ? 3.515 -1.647 7.144 1.00 0.00 ? ? ? ? ? 55 VAL A C 4 ATOM 7732 O O . VAL A 1 55 ? 2.946 -1.585 8.233 1.00 0.00 ? ? ? ? ? 55 VAL A O 4 ATOM 7733 C CB . VAL A 1 55 ? 1.578 -2.154 5.562 1.00 0.00 ? ? ? ? ? 55 VAL A CB 4 ATOM 7734 C CG1 . VAL A 1 55 ? 1.576 -0.730 5.003 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 4 ATOM 7735 C CG2 . VAL A 1 55 ? 1.043 -3.149 4.531 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 4 ATOM 7736 H H . VAL A 1 55 ? 2.244 -4.148 7.160 1.00 0.00 ? ? ? ? ? 55 VAL A H 4 ATOM 7737 H HA . VAL A 1 55 ? 3.651 -2.503 5.181 1.00 0.00 ? ? ? ? ? 55 VAL A HA 4 ATOM 7738 H HB . VAL A 1 55 ? 0.913 -2.176 6.425 1.00 0.00 ? ? ? ? ? 55 VAL A HB 4 ATOM 7739 H HG11 . VAL A 1 55 ? 0.578 -0.483 4.643 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 4 ATOM 7740 H HG12 . VAL A 1 55 ? 1.863 -0.031 5.788 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 4 ATOM 7741 H HG13 . VAL A 1 55 ? 2.286 -0.662 4.178 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 4 ATOM 7742 H HG21 . VAL A 1 55 ? 0.665 -2.607 3.664 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 4 ATOM 7743 H HG22 . VAL A 1 55 ? 1.847 -3.817 4.219 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 4 ATOM 7744 H HG23 . VAL A 1 55 ? 0.237 -3.734 4.974 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 4 ATOM 7745 N N . ARG A 1 56 ? 4.606 -0.965 6.828 1.00 0.00 ? ? ? ? ? 56 ARG A N 4 ATOM 7746 C CA . ARG A 1 56 ? 5.228 -0.063 7.782 1.00 0.00 ? ? ? ? ? 56 ARG A CA 4 ATOM 7747 C C . ARG A 1 56 ? 5.357 1.339 7.182 1.00 0.00 ? ? ? ? ? 56 ARG A C 4 ATOM 7748 O O . ARG A 1 56 ? 5.087 1.539 5.999 1.00 0.00 ? ? ? ? ? 56 ARG A O 4 ATOM 7749 C CB . ARG A 1 56 ? 6.614 -0.564 8.192 1.00 0.00 ? ? ? ? ? 56 ARG A CB 4 ATOM 7750 C CG . ARG A 1 56 ? 6.507 -1.780 9.114 1.00 0.00 ? ? ? ? ? 56 ARG A CG 4 ATOM 7751 C CD . ARG A 1 56 ? 7.121 -3.020 8.461 1.00 0.00 ? ? ? ? ? 56 ARG A CD 4 ATOM 7752 N NE . ARG A 1 56 ? 8.034 -3.693 9.412 1.00 0.00 ? ? ? ? ? 56 ARG A NE 4 ATOM 7753 C CZ . ARG A 1 56 ? 9.306 -3.325 9.621 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 4 ATOM 7754 N NH1 . ARG A 1 56 ? 9.822 -2.288 8.948 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 4 ATOM 7755 N NH2 . ARG A 1 56 ? 10.061 -3.994 10.503 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 4 ATOM 7756 H H . ARG A 1 56 ? 5.063 -1.020 5.940 1.00 0.00 ? ? ? ? ? 56 ARG A H 4 ATOM 7757 H HA . ARG A 1 56 ? 4.558 -0.061 8.642 1.00 0.00 ? ? ? ? ? 56 ARG A HA 4 ATOM 7758 H HB2 . ARG A 1 56 ? 7.187 -0.828 7.302 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 4 ATOM 7759 H HB3 . ARG A 1 56 ? 7.159 0.233 8.697 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 4 ATOM 7760 H HG2 . ARG A 1 56 ? 7.014 -1.572 10.057 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 4 ATOM 7761 H HG3 . ARG A 1 56 ? 5.460 -1.970 9.351 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 4 ATOM 7762 H HD2 . ARG A 1 56 ? 6.333 -3.707 8.153 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 4 ATOM 7763 H HD3 . ARG A 1 56 ? 7.666 -2.735 7.561 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 4 ATOM 7764 H HE . ARG A 1 56 ? 7.680 -4.471 9.931 1.00 0.00 ? ? ? ? ? 56 ARG A HE 4 ATOM 7765 H HH11 . ARG A 1 56 ? 9.259 -1.789 8.289 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 4 ATOM 7766 H HH12 . ARG A 1 56 ? 10.771 -2.013 9.104 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 4 ATOM 7767 H HH21 . ARG A 1 56 ? 9.675 -4.768 11.005 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 4 ATOM 7768 H HH22 . ARG A 1 56 ? 11.009 -3.720 10.659 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 4 ATOM 7769 N N . THR A 1 57 ? 5.771 2.273 8.026 1.00 0.00 ? ? ? ? ? 57 THR A N 4 ATOM 7770 C CA . THR A 1 57 ? 5.939 3.650 7.594 1.00 0.00 ? ? ? ? ? 57 THR A CA 4 ATOM 7771 C C . THR A 1 57 ? 6.866 4.400 8.551 1.00 0.00 ? ? ? ? ? 57 THR A C 4 ATOM 7772 O O . THR A 1 57 ? 7.224 3.882 9.608 1.00 0.00 ? ? ? ? ? 57 THR A O 4 ATOM 7773 C CB . THR A 1 57 ? 4.550 4.281 7.473 1.00 0.00 ? ? ? ? ? 57 THR A CB 4 ATOM 7774 O OG1 . THR A 1 57 ? 4.814 5.643 7.147 1.00 0.00 ? ? ? ? ? 57 THR A OG1 4 ATOM 7775 C CG2 . THR A 1 57 ? 3.822 4.354 8.817 1.00 0.00 ? ? ? ? ? 57 THR A CG2 4 ATOM 7776 H H . THR A 1 57 ? 5.988 2.102 8.987 1.00 0.00 ? ? ? ? ? 57 THR A H 4 ATOM 7777 H HA . THR A 1 57 ? 6.423 3.647 6.617 1.00 0.00 ? ? ? ? ? 57 THR A HA 4 ATOM 7778 H HB . THR A 1 57 ? 3.947 3.757 6.732 1.00 0.00 ? ? ? ? ? 57 THR A HB 4 ATOM 7779 H HG1 . THR A 1 57 ? 5.141 6.131 7.957 1.00 0.00 ? ? ? ? ? 57 THR A HG1 4 ATOM 7780 H HG21 . THR A 1 57 ? 3.157 3.496 8.917 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 4 ATOM 7781 H HG22 . THR A 1 57 ? 4.551 4.345 9.627 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 4 ATOM 7782 H HG23 . THR A 1 57 ? 3.238 5.273 8.864 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 4 ATOM 7783 N N . THR A 1 58 ? 7.228 5.609 8.148 1.00 0.00 ? ? ? ? ? 58 THR A N 4 ATOM 7784 C CA . THR A 1 58 ? 8.107 6.436 8.958 1.00 0.00 ? ? ? ? ? 58 THR A CA 4 ATOM 7785 C C . THR A 1 58 ? 7.293 7.254 9.963 1.00 0.00 ? ? ? ? ? 58 THR A C 4 ATOM 7786 O O . THR A 1 58 ? 7.768 8.268 10.473 1.00 0.00 ? ? ? ? ? 58 THR A O 4 ATOM 7787 C CB . THR A 1 58 ? 8.948 7.297 8.014 1.00 0.00 ? ? ? ? ? 58 THR A CB 4 ATOM 7788 O OG1 . THR A 1 58 ? 8.063 8.340 7.614 1.00 0.00 ? ? ? ? ? 58 THR A OG1 4 ATOM 7789 C CG2 . THR A 1 58 ? 9.287 6.575 6.708 1.00 0.00 ? ? ? ? ? 58 THR A CG2 4 ATOM 7790 H H . THR A 1 58 ? 6.932 6.024 7.288 1.00 0.00 ? ? ? ? ? 58 THR A H 4 ATOM 7791 H HA . THR A 1 58 ? 8.761 5.781 9.533 1.00 0.00 ? ? ? ? ? 58 THR A HA 4 ATOM 7792 H HB . THR A 1 58 ? 9.852 7.650 8.510 1.00 0.00 ? ? ? ? ? 58 THR A HB 4 ATOM 7793 H HG1 . THR A 1 58 ? 7.203 7.951 7.283 1.00 0.00 ? ? ? ? ? 58 THR A HG1 4 ATOM 7794 H HG21 . THR A 1 58 ? 8.553 6.837 5.947 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 4 ATOM 7795 H HG22 . THR A 1 58 ? 10.280 6.876 6.374 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 4 ATOM 7796 H HG23 . THR A 1 58 ? 9.271 5.498 6.874 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 4 ATOM 7797 N N . ALA A 1 59 ? 6.082 6.782 10.218 1.00 0.00 ? ? ? ? ? 59 ALA A N 4 ATOM 7798 C CA . ALA A 1 59 ? 5.197 7.457 11.153 1.00 0.00 ? ? ? ? ? 59 ALA A CA 4 ATOM 7799 C C . ALA A 1 59 ? 3.999 6.555 11.457 1.00 0.00 ? ? ? ? ? 59 ALA A C 4 ATOM 7800 O O . ALA A 1 59 ? 2.894 6.803 10.979 1.00 0.00 ? ? ? ? ? 59 ALA A O 4 ATOM 7801 C CB . ALA A 1 59 ? 4.777 8.809 10.574 1.00 0.00 ? ? ? ? ? 59 ALA A CB 4 ATOM 7802 H H . ALA A 1 59 ? 5.703 5.957 9.799 1.00 0.00 ? ? ? ? ? 59 ALA A H 4 ATOM 7803 H HA . ALA A 1 59 ? 5.756 7.628 12.074 1.00 0.00 ? ? ? ? ? 59 ALA A HA 4 ATOM 7804 H HB1 . ALA A 1 59 ? 3.705 8.948 10.716 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 4 ATOM 7805 H HB2 . ALA A 1 59 ? 5.317 9.607 11.084 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 4 ATOM 7806 H HB3 . ALA A 1 59 ? 5.010 8.836 9.509 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 4 ATOM 7807 N N . PRO A 1 60 ? 4.267 5.500 12.272 1.00 0.00 ? ? ? ? ? 60 PRO A N 4 ATOM 7808 C CA . PRO A 1 60 ? 3.224 4.559 12.645 1.00 0.00 ? ? ? ? ? 60 PRO A CA 4 ATOM 7809 C C . PRO A 1 60 ? 2.283 5.169 13.686 1.00 0.00 ? ? ? ? ? 60 PRO A C 4 ATOM 7810 O O . PRO A 1 60 ? 1.180 4.668 13.901 1.00 0.00 ? ? ? ? ? 60 PRO A O 4 ATOM 7811 C CB . PRO A 1 60 ? 3.963 3.335 13.158 1.00 0.00 ? ? ? ? ? 60 PRO A CB 4 ATOM 7812 C CG . PRO A 1 60 ? 5.370 3.805 13.489 1.00 0.00 ? ? ? ? ? 60 PRO A CG 4 ATOM 7813 C CD . PRO A 1 60 ? 5.564 5.174 12.857 1.00 0.00 ? ? ? ? ? 60 PRO A CD 4 ATOM 7814 H HA . PRO A 1 60 ? 2.652 4.343 11.854 1.00 0.00 ? ? ? ? ? 60 PRO A HA 4 ATOM 7815 H HB2 . PRO A 1 60 ? 3.472 2.923 14.040 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 4 ATOM 7816 H HB3 . PRO A 1 60 ? 3.982 2.546 12.406 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 4 ATOM 7817 H HG2 . PRO A 1 60 ? 5.511 3.859 14.568 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 4 ATOM 7818 H HG3 . PRO A 1 60 ? 6.108 3.100 13.106 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 4 ATOM 7819 H HD2 . PRO A 1 60 ? 5.860 5.915 13.601 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 4 ATOM 7820 H HD3 . PRO A 1 60 ? 6.347 5.154 12.099 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 4 ATOM 7821 N N . GLU A 1 61 ? 2.753 6.242 14.306 1.00 0.00 ? ? ? ? ? 61 GLU A N 4 ATOM 7822 C CA . GLU A 1 61 ? 1.967 6.926 15.319 1.00 0.00 ? ? ? ? ? 61 GLU A CA 4 ATOM 7823 C C . GLU A 1 61 ? 1.216 8.106 14.701 1.00 0.00 ? ? ? ? ? 61 GLU A C 4 ATOM 7824 O O . GLU A 1 61 ? 0.930 9.090 15.382 1.00 0.00 ? ? ? ? ? 61 GLU A O 4 ATOM 7825 C CB . GLU A 1 61 ? 2.851 7.386 16.480 1.00 0.00 ? ? ? ? ? 61 GLU A CB 4 ATOM 7826 C CG . GLU A 1 61 ? 3.853 8.446 16.020 1.00 0.00 ? ? ? ? ? 61 GLU A CG 4 ATOM 7827 C CD . GLU A 1 61 ? 4.747 8.895 17.177 1.00 0.00 ? ? ? ? ? 61 GLU A CD 4 ATOM 7828 O OE1 . GLU A 1 61 ? 4.348 9.862 17.861 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 4 ATOM 7829 O OE2 . GLU A 1 61 ? 5.810 8.260 17.353 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 4 ATOM 7830 H H . GLU A 1 61 ? 3.651 6.643 14.125 1.00 0.00 ? ? ? ? ? 61 GLU A H 4 ATOM 7831 H HA . GLU A 1 61 ? 1.256 6.184 15.683 1.00 0.00 ? ? ? ? ? 61 GLU A HA 4 ATOM 7832 H HB2 . GLU A 1 61 ? 2.228 7.790 17.278 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 4 ATOM 7833 H HB3 . GLU A 1 61 ? 3.386 6.531 16.896 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 4 ATOM 7834 H HG2 . GLU A 1 61 ? 4.468 8.045 15.214 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 4 ATOM 7835 H HG3 . GLU A 1 61 ? 3.318 9.305 15.615 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 4 ATOM 7836 N N . LYS A 1 62 ? 0.917 7.970 13.417 1.00 0.00 ? ? ? ? ? 62 LYS A N 4 ATOM 7837 C CA . LYS A 1 62 ? 0.204 9.013 12.700 1.00 0.00 ? ? ? ? ? 62 LYS A CA 4 ATOM 7838 C C . LYS A 1 62 ? -0.785 8.371 11.725 1.00 0.00 ? ? ? ? ? 62 LYS A C 4 ATOM 7839 O O . LYS A 1 62 ? -1.955 8.747 11.684 1.00 0.00 ? ? ? ? ? 62 LYS A O 4 ATOM 7840 C CB . LYS A 1 62 ? 1.190 9.974 12.033 1.00 0.00 ? ? ? ? ? 62 LYS A CB 4 ATOM 7841 C CG . LYS A 1 62 ? 1.991 10.752 13.079 1.00 0.00 ? ? ? ? ? 62 LYS A CG 4 ATOM 7842 C CD . LYS A 1 62 ? 3.233 11.391 12.455 1.00 0.00 ? ? ? ? ? 62 LYS A CD 4 ATOM 7843 C CE . LYS A 1 62 ? 2.850 12.331 11.310 1.00 0.00 ? ? ? ? ? 62 LYS A CE 4 ATOM 7844 N NZ . LYS A 1 62 ? 3.355 11.810 10.021 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 4 ATOM 7845 H H . LYS A 1 62 ? 1.153 7.167 12.871 1.00 0.00 ? ? ? ? ? 62 LYS A H 4 ATOM 7846 H HA . LYS A 1 62 ? -0.360 9.588 13.435 1.00 0.00 ? ? ? ? ? 62 LYS A HA 4 ATOM 7847 H HB2 . LYS A 1 62 ? 1.870 9.416 11.390 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 4 ATOM 7848 H HB3 . LYS A 1 62 ? 0.648 10.671 11.393 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 4 ATOM 7849 H HG2 . LYS A 1 62 ? 1.363 11.526 13.521 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 4 ATOM 7850 H HG3 . LYS A 1 62 ? 2.288 10.083 13.886 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 4 ATOM 7851 H HD2 . LYS A 1 62 ? 3.783 11.944 13.216 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 4 ATOM 7852 H HD3 . LYS A 1 62 ? 3.899 10.612 12.083 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 4 ATOM 7853 H HE2 . LYS A 1 62 ? 1.766 12.439 11.267 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 4 ATOM 7854 H HE3 . LYS A 1 62 ? 3.262 13.324 11.494 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 4 ATOM 7855 H HZ1 . LYS A 1 62 ? 4.316 11.553 10.118 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 4 ATOM 7856 H HZ2 . LYS A 1 62 ? 2.820 11.008 9.753 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 4 ATOM 7857 H HZ3 . LYS A 1 62 ? 3.268 12.517 9.319 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 4 ATOM 7858 N N . TYR A 1 63 ? -0.277 7.413 10.963 1.00 0.00 ? ? ? ? ? 63 TYR A N 4 ATOM 7859 C CA . TYR A 1 63 ? -1.101 6.716 9.990 1.00 0.00 ? ? ? ? ? 63 TYR A CA 4 ATOM 7860 C C . TYR A 1 63 ? -1.520 5.340 10.513 1.00 0.00 ? ? ? ? ? 63 TYR A C 4 ATOM 7861 O O . TYR A 1 63 ? -0.675 4.537 10.905 1.00 0.00 ? ? ? ? ? 63 TYR A O 4 ATOM 7862 C CB . TYR A 1 63 ? -0.225 6.532 8.750 1.00 0.00 ? ? ? ? ? 63 TYR A CB 4 ATOM 7863 C CG . TYR A 1 63 ? 0.461 7.815 8.276 1.00 0.00 ? ? ? ? ? 63 TYR A CG 4 ATOM 7864 C CD1 . TYR A 1 63 ? 1.835 7.929 8.345 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 4 ATOM 7865 C CD2 . TYR A 1 63 ? -0.294 8.858 7.781 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 4 ATOM 7866 C CE1 . TYR A 1 63 ? 2.480 9.136 7.900 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 4 ATOM 7867 C CE2 . TYR A 1 63 ? 0.352 10.066 7.335 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 4 ATOM 7868 C CZ . TYR A 1 63 ? 1.707 10.145 7.417 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 4 ATOM 7869 O OH . TYR A 1 63 ? 2.317 11.286 6.996 1.00 0.00 ? ? ? ? ? 63 TYR A OH 4 ATOM 7870 H H . TYR A 1 63 ? 0.676 7.114 11.002 1.00 0.00 ? ? ? ? ? 63 TYR A H 4 ATOM 7871 H HA . TYR A 1 63 ? -1.994 7.316 9.813 1.00 0.00 ? ? ? ? ? 63 TYR A HA 4 ATOM 7872 H HB2 . TYR A 1 63 ? 0.537 5.782 8.964 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 4 ATOM 7873 H HB3 . TYR A 1 63 ? -0.839 6.140 7.939 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 4 ATOM 7874 H HD1 . TYR A 1 63 ? 2.431 7.104 8.737 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 4 ATOM 7875 H HD2 . TYR A 1 63 ? -1.379 8.768 7.726 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 4 ATOM 7876 H HE1 . TYR A 1 63 ? 3.564 9.239 7.949 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 4 ATOM 7877 H HE2 . TYR A 1 63 ? -0.232 10.897 6.941 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 4 ATOM 7878 H HH . TYR A 1 63 ? 3.212 11.375 7.432 1.00 0.00 ? ? ? ? ? 63 TYR A HH 4 ATOM 7879 N N . ARG A 1 64 ? -2.825 5.110 10.501 1.00 0.00 ? ? ? ? ? 64 ARG A N 4 ATOM 7880 C CA . ARG A 1 64 ? -3.366 3.845 10.969 1.00 0.00 ? ? ? ? ? 64 ARG A CA 4 ATOM 7881 C C . ARG A 1 64 ? -3.399 2.827 9.828 1.00 0.00 ? ? ? ? ? 64 ARG A C 4 ATOM 7882 O O . ARG A 1 64 ? -4.248 2.911 8.941 1.00 0.00 ? ? ? ? ? 64 ARG A O 4 ATOM 7883 C CB . ARG A 1 64 ? -4.780 4.024 11.526 1.00 0.00 ? ? ? ? ? 64 ARG A CB 4 ATOM 7884 C CG . ARG A 1 64 ? -5.239 2.767 12.268 1.00 0.00 ? ? ? ? ? 64 ARG A CG 4 ATOM 7885 C CD . ARG A 1 64 ? -6.370 2.066 11.512 1.00 0.00 ? ? ? ? ? 64 ARG A CD 4 ATOM 7886 N NE . ARG A 1 64 ? -7.584 2.008 12.356 1.00 0.00 ? ? ? ? ? 64 ARG A NE 4 ATOM 7887 C CZ . ARG A 1 64 ? -7.657 1.354 13.523 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 4 ATOM 7888 N NH1 . ARG A 1 64 ? -6.587 0.697 13.992 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 4 ATOM 7889 N NH2 . ARG A 1 64 ? -8.801 1.356 14.222 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 4 ATOM 7890 H H . ARG A 1 64 ? -3.506 5.768 10.181 1.00 0.00 ? ? ? ? ? 64 ARG A H 4 ATOM 7891 H HA . ARG A 1 64 ? -2.686 3.527 11.759 1.00 0.00 ? ? ? ? ? 64 ARG A HA 4 ATOM 7892 H HB2 . ARG A 1 64 ? -4.804 4.878 12.202 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 4 ATOM 7893 H HB3 . ARG A 1 64 ? -5.470 4.242 10.711 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 4 ATOM 7894 H HG2 . ARG A 1 64 ? -4.399 2.084 12.389 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 4 ATOM 7895 H HG3 . ARG A 1 64 ? -5.578 3.035 13.269 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 4 ATOM 7896 H HD2 . ARG A 1 64 ? -6.585 2.600 10.587 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 4 ATOM 7897 H HD3 . ARG A 1 64 ? -6.062 1.058 11.234 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 4 ATOM 7898 H HE . ARG A 1 64 ? -8.401 2.488 12.036 1.00 0.00 ? ? ? ? ? 64 ARG A HE 4 ATOM 7899 H HH11 . ARG A 1 64 ? -5.734 0.696 13.470 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 4 ATOM 7900 H HH12 . ARG A 1 64 ? -6.642 0.209 14.862 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 4 ATOM 7901 H HH21 . ARG A 1 64 ? -9.599 1.845 13.872 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 4 ATOM 7902 H HH22 . ARG A 1 64 ? -8.855 0.867 15.093 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 4 ATOM 7903 N N . VAL A 1 65 ? -2.465 1.890 9.886 1.00 0.00 ? ? ? ? ? 65 VAL A N 4 ATOM 7904 C CA . VAL A 1 65 ? -2.377 0.857 8.868 1.00 0.00 ? ? ? ? ? 65 VAL A CA 4 ATOM 7905 C C . VAL A 1 65 ? -3.004 -0.433 9.400 1.00 0.00 ? ? ? ? ? 65 VAL A C 4 ATOM 7906 O O . VAL A 1 65 ? -2.661 -0.891 10.489 1.00 0.00 ? ? ? ? ? 65 VAL A O 4 ATOM 7907 C CB . VAL A 1 65 ? -0.922 0.677 8.430 1.00 0.00 ? ? ? ? ? 65 VAL A CB 4 ATOM 7908 C CG1 . VAL A 1 65 ? -0.834 -0.165 7.155 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 4 ATOM 7909 C CG2 . VAL A 1 65 ? -0.235 2.031 8.241 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 4 ATOM 7910 H H . VAL A 1 65 ? -1.778 1.829 10.610 1.00 0.00 ? ? ? ? ? 65 VAL A H 4 ATOM 7911 H HA . VAL A 1 65 ? -2.950 1.196 8.005 1.00 0.00 ? ? ? ? ? 65 VAL A HA 4 ATOM 7912 H HB . VAL A 1 65 ? -0.397 0.142 9.221 1.00 0.00 ? ? ? ? ? 65 VAL A HB 4 ATOM 7913 H HG11 . VAL A 1 65 ? -1.377 -1.099 7.298 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 4 ATOM 7914 H HG12 . VAL A 1 65 ? -1.272 0.387 6.324 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 4 ATOM 7915 H HG13 . VAL A 1 65 ? 0.212 -0.383 6.935 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 4 ATOM 7916 H HG21 . VAL A 1 65 ? -0.676 2.547 7.388 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 4 ATOM 7917 H HG22 . VAL A 1 65 ? -0.368 2.634 9.139 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 4 ATOM 7918 H HG23 . VAL A 1 65 ? 0.829 1.877 8.062 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 4 ATOM 7919 N N . LYS A 1 66 ? -3.913 -0.982 8.608 1.00 0.00 ? ? ? ? ? 66 LYS A N 4 ATOM 7920 C CA . LYS A 1 66 ? -4.592 -2.210 8.986 1.00 0.00 ? ? ? ? ? 66 LYS A CA 4 ATOM 7921 C C . LYS A 1 66 ? -5.234 -2.835 7.746 1.00 0.00 ? ? ? ? ? 66 LYS A C 4 ATOM 7922 O O . LYS A 1 66 ? -5.915 -2.151 6.984 1.00 0.00 ? ? ? ? ? 66 LYS A O 4 ATOM 7923 C CB . LYS A 1 66 ? -5.579 -1.948 10.125 1.00 0.00 ? ? ? ? ? 66 LYS A CB 4 ATOM 7924 C CG . LYS A 1 66 ? -6.367 -3.214 10.470 1.00 0.00 ? ? ? ? ? 66 LYS A CG 4 ATOM 7925 C CD . LYS A 1 66 ? -7.833 -2.886 10.758 1.00 0.00 ? ? ? ? ? 66 LYS A CD 4 ATOM 7926 C CE . LYS A 1 66 ? -8.734 -3.352 9.613 1.00 0.00 ? ? ? ? ? 66 LYS A CE 4 ATOM 7927 N NZ . LYS A 1 66 ? -10.097 -3.644 10.111 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 4 ATOM 7928 H H . LYS A 1 66 ? -4.187 -0.603 7.724 1.00 0.00 ? ? ? ? ? 66 LYS A H 4 ATOM 7929 H HA . LYS A 1 66 ? -3.836 -2.897 9.367 1.00 0.00 ? ? ? ? ? 66 LYS A HA 4 ATOM 7930 H HB2 . LYS A 1 66 ? -5.041 -1.599 11.006 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 4 ATOM 7931 H HB3 . LYS A 1 66 ? -6.269 -1.154 9.837 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 4 ATOM 7932 H HG2 . LYS A 1 66 ? -6.304 -3.922 9.644 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 4 ATOM 7933 H HG3 . LYS A 1 66 ? -5.921 -3.697 11.339 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 4 ATOM 7934 H HD2 . LYS A 1 66 ? -8.142 -3.366 11.687 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 4 ATOM 7935 H HD3 . LYS A 1 66 ? -7.948 -1.811 10.901 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 4 ATOM 7936 H HE2 . LYS A 1 66 ? -8.780 -2.584 8.841 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 4 ATOM 7937 H HE3 . LYS A 1 66 ? -8.311 -4.244 9.150 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 4 ATOM 7938 H HZ1 . LYS A 1 66 ? -10.762 -3.468 9.386 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 4 ATOM 7939 H HZ2 . LYS A 1 66 ? -10.152 -4.604 10.388 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 4 ATOM 7940 H HZ3 . LYS A 1 66 ? -10.297 -3.059 10.897 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 4 ATOM 7941 N N . PRO A 1 67 ? -4.990 -4.163 7.579 1.00 0.00 ? ? ? ? ? 67 PRO A N 4 ATOM 7942 C CA . PRO A 1 67 ? -4.173 -4.898 8.530 1.00 0.00 ? ? ? ? ? 67 PRO A CA 4 ATOM 7943 C C . PRO A 1 67 ? -2.690 -4.567 8.350 1.00 0.00 ? ? ? ? ? 67 PRO A C 4 ATOM 7944 O O . PRO A 1 67 ? -2.182 -4.563 7.230 1.00 0.00 ? ? ? ? ? 67 PRO A O 4 ATOM 7945 C CB . PRO A 1 67 ? -4.490 -6.362 8.270 1.00 0.00 ? ? ? ? ? 67 PRO A CB 4 ATOM 7946 C CG . PRO A 1 67 ? -5.113 -6.414 6.885 1.00 0.00 ? ? ? ? ? 67 PRO A CG 4 ATOM 7947 C CD . PRO A 1 67 ? -5.482 -4.995 6.485 1.00 0.00 ? ? ? ? ? 67 PRO A CD 4 ATOM 7948 H HA . PRO A 1 67 ? -4.402 -4.630 9.465 1.00 0.00 ? ? ? ? ? 67 PRO A HA 4 ATOM 7949 H HB2 . PRO A 1 67 ? -3.587 -6.971 8.316 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 4 ATOM 7950 H HB3 . PRO A 1 67 ? -5.176 -6.752 9.022 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 4 ATOM 7951 H HG2 . PRO A 1 67 ? -4.413 -6.843 6.167 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 4 ATOM 7952 H HG3 . PRO A 1 67 ? -5.997 -7.052 6.887 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 4 ATOM 7953 H HD2 . PRO A 1 67 ? -5.020 -4.717 5.538 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 4 ATOM 7954 H HD3 . PRO A 1 67 ? -6.559 -4.886 6.359 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 4 ATOM 7955 N N . SER A 1 68 ? -2.037 -4.297 9.471 1.00 0.00 ? ? ? ? ? 68 SER A N 4 ATOM 7956 C CA . SER A 1 68 ? -0.623 -3.966 9.452 1.00 0.00 ? ? ? ? ? 68 SER A CA 4 ATOM 7957 C C . SER A 1 68 ? 0.183 -5.071 10.137 1.00 0.00 ? ? ? ? ? 68 SER A C 4 ATOM 7958 O O . SER A 1 68 ? 1.118 -4.790 10.886 1.00 0.00 ? ? ? ? ? 68 SER A O 4 ATOM 7959 C CB . SER A 1 68 ? -0.363 -2.620 10.133 1.00 0.00 ? ? ? ? ? 68 SER A CB 4 ATOM 7960 O OG . SER A 1 68 ? -0.767 -2.627 11.500 1.00 0.00 ? ? ? ? ? 68 SER A OG 4 ATOM 7961 H H . SER A 1 68 ? -2.458 -4.303 10.378 1.00 0.00 ? ? ? ? ? 68 SER A H 4 ATOM 7962 H HA . SER A 1 68 ? -0.357 -3.896 8.397 1.00 0.00 ? ? ? ? ? 68 SER A HA 4 ATOM 7963 H HB2 . SER A 1 68 ? 0.698 -2.381 10.069 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 4 ATOM 7964 H HB3 . SER A 1 68 ? -0.900 -1.835 9.601 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 4 ATOM 7965 H HG . SER A 1 68 ? -1.763 -2.570 11.563 1.00 0.00 ? ? ? ? ? 68 SER A HG 4 ATOM 7966 N N . ASN A 1 69 ? -0.208 -6.305 9.856 1.00 0.00 ? ? ? ? ? 69 ASN A N 4 ATOM 7967 C CA . ASN A 1 69 ? 0.467 -7.455 10.435 1.00 0.00 ? ? ? ? ? 69 ASN A CA 4 ATOM 7968 C C . ASN A 1 69 ? -0.355 -8.715 10.160 1.00 0.00 ? ? ? ? ? 69 ASN A C 4 ATOM 7969 O O . ASN A 1 69 ? -1.071 -9.198 11.036 1.00 0.00 ? ? ? ? ? 69 ASN A O 4 ATOM 7970 C CB . ASN A 1 69 ? 0.607 -7.304 11.951 1.00 0.00 ? ? ? ? ? 69 ASN A CB 4 ATOM 7971 C CG . ASN A 1 69 ? 1.012 -8.630 12.599 1.00 0.00 ? ? ? ? ? 69 ASN A CG 4 ATOM 7972 O OD1 . ASN A 1 69 ? 1.920 -9.315 12.157 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 4 ATOM 7973 N ND2 . ASN A 1 69 ? 0.290 -8.952 13.668 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 4 ATOM 7974 H H . ASN A 1 69 ? -0.969 -6.526 9.246 1.00 0.00 ? ? ? ? ? 69 ASN A H 4 ATOM 7975 H HA . ASN A 1 69 ? 1.446 -7.483 9.958 1.00 0.00 ? ? ? ? ? 69 ASN A HA 4 ATOM 7976 H HB2 . ASN A 1 69 ? 1.354 -6.542 12.177 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 4 ATOM 7977 H HB3 . ASN A 1 69 ? -0.336 -6.961 12.375 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 4 ATOM 7978 H HD21 . ASN A 1 69 ? -0.441 -8.345 13.979 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 4 ATOM 7979 H HD22 . ASN A 1 69 ? 0.479 -9.801 14.161 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 4 ATOM 7980 N N . SER A 1 70 ? -0.225 -9.213 8.939 1.00 0.00 ? ? ? ? ? 70 SER A N 4 ATOM 7981 C CA . SER A 1 70 ? -0.947 -10.408 8.537 1.00 0.00 ? ? ? ? ? 70 SER A CA 4 ATOM 7982 C C . SER A 1 70 ? -0.295 -11.021 7.296 1.00 0.00 ? ? ? ? ? 70 SER A C 4 ATOM 7983 O O . SER A 1 70 ? 0.830 -10.670 6.944 1.00 0.00 ? ? ? ? ? 70 SER A O 4 ATOM 7984 C CB . SER A 1 70 ? -2.420 -10.096 8.264 1.00 0.00 ? ? ? ? ? 70 SER A CB 4 ATOM 7985 O OG . SER A 1 70 ? -3.291 -10.994 8.946 1.00 0.00 ? ? ? ? ? 70 SER A OG 4 ATOM 7986 H H . SER A 1 70 ? 0.359 -8.814 8.232 1.00 0.00 ? ? ? ? ? 70 SER A H 4 ATOM 7987 H HA . SER A 1 70 ? -0.872 -11.089 9.384 1.00 0.00 ? ? ? ? ? 70 SER A HA 4 ATOM 7988 H HB2 . SER A 1 70 ? -2.638 -9.074 8.573 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 4 ATOM 7989 H HB3 . SER A 1 70 ? -2.609 -10.152 7.192 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 4 ATOM 7990 H HG . SER A 1 70 ? -3.872 -10.488 9.584 1.00 0.00 ? ? ? ? ? 70 SER A HG 4 ATOM 7991 N N . SER A 1 71 ? -1.030 -11.926 6.666 1.00 0.00 ? ? ? ? ? 71 SER A N 4 ATOM 7992 C CA . SER A 1 71 ? -0.537 -12.590 5.472 1.00 0.00 ? ? ? ? ? 71 SER A CA 4 ATOM 7993 C C . SER A 1 71 ? -1.651 -12.684 4.427 1.00 0.00 ? ? ? ? ? 71 SER A C 4 ATOM 7994 O O . SER A 1 71 ? -2.830 -12.733 4.775 1.00 0.00 ? ? ? ? ? 71 SER A O 4 ATOM 7995 C CB . SER A 1 71 ? 0.001 -13.984 5.799 1.00 0.00 ? ? ? ? ? 71 SER A CB 4 ATOM 7996 O OG . SER A 1 71 ? -1.036 -14.877 6.197 1.00 0.00 ? ? ? ? ? 71 SER A OG 4 ATOM 7997 H H . SER A 1 71 ? -1.944 -12.205 6.958 1.00 0.00 ? ? ? ? ? 71 SER A H 4 ATOM 7998 H HA . SER A 1 71 ? 0.277 -11.963 5.107 1.00 0.00 ? ? ? ? ? 71 SER A HA 4 ATOM 7999 H HB2 . SER A 1 71 ? 0.514 -14.389 4.927 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 4 ATOM 8000 H HB3 . SER A 1 71 ? 0.741 -13.909 6.597 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 4 ATOM 8001 H HG . SER A 1 71 ? -1.685 -15.002 5.447 1.00 0.00 ? ? ? ? ? 71 SER A HG 4 ATOM 8002 N N . CYS A 1 72 ? -1.239 -12.705 3.168 1.00 0.00 ? ? ? ? ? 72 CYS A N 4 ATOM 8003 C CA . CYS A 1 72 ? -2.187 -12.792 2.071 1.00 0.00 ? ? ? ? ? 72 CYS A CA 4 ATOM 8004 C C . CYS A 1 72 ? -2.026 -14.159 1.404 1.00 0.00 ? ? ? ? ? 72 CYS A C 4 ATOM 8005 O O . CYS A 1 72 ? -0.942 -14.500 0.933 1.00 0.00 ? ? ? ? ? 72 CYS A O 4 ATOM 8006 C CB . CYS A 1 72 ? -2.006 -11.645 1.075 1.00 0.00 ? ? ? ? ? 72 CYS A CB 4 ATOM 8007 S SG . CYS A 1 72 ? -3.258 -11.768 -0.255 1.00 0.00 ? ? ? ? ? 72 CYS A SG 4 ATOM 8008 H H . CYS A 1 72 ? -0.278 -12.665 2.894 1.00 0.00 ? ? ? ? ? 72 CYS A H 4 ATOM 8009 H HA . CYS A 1 72 ? -3.181 -12.689 2.508 1.00 0.00 ? ? ? ? ? 72 CYS A HA 4 ATOM 8010 H HB2 . CYS A 1 72 ? -2.100 -10.688 1.587 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 4 ATOM 8011 H HB3 . CYS A 1 72 ? -1.004 -11.680 0.646 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 4 ATOM 8012 H HG . CYS A 1 72 ? -2.785 -12.891 -0.788 1.00 0.00 ? ? ? ? ? 72 CYS A HG 4 ATOM 8013 N N . ASP A 1 73 ? -3.121 -14.905 1.384 1.00 0.00 ? ? ? ? ? 73 ASP A N 4 ATOM 8014 C CA . ASP A 1 73 ? -3.115 -16.228 0.783 1.00 0.00 ? ? ? ? ? 73 ASP A CA 4 ATOM 8015 C C . ASP A 1 73 ? -2.778 -16.105 -0.705 1.00 0.00 ? ? ? ? ? 73 ASP A C 4 ATOM 8016 O O . ASP A 1 73 ? -2.882 -15.023 -1.281 1.00 0.00 ? ? ? ? ? 73 ASP A O 4 ATOM 8017 C CB . ASP A 1 73 ? -4.487 -16.894 0.903 1.00 0.00 ? ? ? ? ? 73 ASP A CB 4 ATOM 8018 C CG . ASP A 1 73 ? -4.760 -17.573 2.246 1.00 0.00 ? ? ? ? ? 73 ASP A CG 4 ATOM 8019 O OD1 . ASP A 1 73 ? -5.262 -16.867 3.147 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 4 ATOM 8020 O OD2 . ASP A 1 73 ? -4.461 -18.783 2.342 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 4 ATOM 8021 H H . ASP A 1 73 ? -3.999 -14.620 1.770 1.00 0.00 ? ? ? ? ? 73 ASP A H 4 ATOM 8022 H HA . ASP A 1 73 ? -2.363 -16.791 1.335 1.00 0.00 ? ? ? ? ? 73 ASP A HA 4 ATOM 8023 H HB2 . ASP A 1 73 ? -5.256 -16.142 0.730 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 4 ATOM 8024 H HB3 . ASP A 1 73 ? -4.584 -17.637 0.111 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 4 ATOM 8025 N N . PRO A 1 74 ? -2.370 -17.258 -1.299 1.00 0.00 ? ? ? ? ? 74 PRO A N 4 ATOM 8026 C CA . PRO A 1 74 ? -2.017 -17.290 -2.708 1.00 0.00 ? ? ? ? ? 74 PRO A CA 4 ATOM 8027 C C . PRO A 1 74 ? -3.267 -17.238 -3.588 1.00 0.00 ? ? ? ? ? 74 PRO A C 4 ATOM 8028 O O . PRO A 1 74 ? -4.309 -17.784 -3.226 1.00 0.00 ? ? ? ? ? 74 PRO A O 4 ATOM 8029 C CB . PRO A 1 74 ? -1.218 -18.571 -2.885 1.00 0.00 ? ? ? ? ? 74 PRO A CB 4 ATOM 8030 C CG . PRO A 1 74 ? -1.548 -19.437 -1.680 1.00 0.00 ? ? ? ? ? 74 PRO A CG 4 ATOM 8031 C CD . PRO A 1 74 ? -2.234 -18.558 -0.648 1.00 0.00 ? ? ? ? ? 74 PRO A CD 4 ATOM 8032 H HA . PRO A 1 74 ? -1.479 -16.482 -2.950 1.00 0.00 ? ? ? ? ? 74 PRO A HA 4 ATOM 8033 H HB2 . PRO A 1 74 ? -1.488 -19.074 -3.813 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 4 ATOM 8034 H HB3 . PRO A 1 74 ? -0.150 -18.362 -2.935 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 4 ATOM 8035 H HG2 . PRO A 1 74 ? -2.196 -20.263 -1.969 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 4 ATOM 8036 H HG3 . PRO A 1 74 ? -0.640 -19.875 -1.265 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 4 ATOM 8037 H HD2 . PRO A 1 74 ? -3.206 -18.963 -0.366 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 4 ATOM 8038 H HD3 . PRO A 1 74 ? -1.643 -18.483 0.265 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 4 ATOM 8039 N N . GLY A 1 75 ? -3.124 -16.578 -4.727 1.00 0.00 ? ? ? ? ? 75 GLY A N 4 ATOM 8040 C CA . GLY A 1 75 ? -4.229 -16.448 -5.662 1.00 0.00 ? ? ? ? ? 75 GLY A CA 4 ATOM 8041 C C . GLY A 1 75 ? -5.359 -15.610 -5.061 1.00 0.00 ? ? ? ? ? 75 GLY A C 4 ATOM 8042 O O . GLY A 1 75 ? -6.529 -15.817 -5.382 1.00 0.00 ? ? ? ? ? 75 GLY A O 4 ATOM 8043 H H . GLY A 1 75 ? -2.274 -16.137 -5.015 1.00 0.00 ? ? ? ? ? 75 GLY A H 4 ATOM 8044 H HA2 . GLY A 1 75 ? -3.878 -15.984 -6.584 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 4 ATOM 8045 H HA3 . GLY A 1 75 ? -4.605 -17.436 -5.925 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 4 ATOM 8046 N N . ALA A 1 76 ? -4.971 -14.681 -4.200 1.00 0.00 ? ? ? ? ? 76 ALA A N 4 ATOM 8047 C CA . ALA A 1 76 ? -5.937 -13.810 -3.552 1.00 0.00 ? ? ? ? ? 76 ALA A CA 4 ATOM 8048 C C . ALA A 1 76 ? -5.356 -12.399 -3.447 1.00 0.00 ? ? ? ? ? 76 ALA A C 4 ATOM 8049 O O . ALA A 1 76 ? -4.233 -12.152 -3.885 1.00 0.00 ? ? ? ? ? 76 ALA A O 4 ATOM 8050 C CB . ALA A 1 76 ? -6.310 -14.390 -2.185 1.00 0.00 ? ? ? ? ? 76 ALA A CB 4 ATOM 8051 H H . ALA A 1 76 ? -4.018 -14.519 -3.944 1.00 0.00 ? ? ? ? ? 76 ALA A H 4 ATOM 8052 H HA . ALA A 1 76 ? -6.830 -13.782 -4.176 1.00 0.00 ? ? ? ? ? 76 ALA A HA 4 ATOM 8053 H HB1 . ALA A 1 76 ? -5.462 -14.296 -1.507 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 4 ATOM 8054 H HB2 . ALA A 1 76 ? -7.161 -13.844 -1.780 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 4 ATOM 8055 H HB3 . ALA A 1 76 ? -6.572 -15.442 -2.296 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 4 ATOM 8056 N N . SER A 1 77 ? -6.146 -11.509 -2.865 1.00 0.00 ? ? ? ? ? 77 SER A N 4 ATOM 8057 C CA . SER A 1 77 ? -5.724 -10.129 -2.697 1.00 0.00 ? ? ? ? ? 77 SER A CA 4 ATOM 8058 C C . SER A 1 77 ? -6.232 -9.585 -1.360 1.00 0.00 ? ? ? ? ? 77 SER A C 4 ATOM 8059 O O . SER A 1 77 ? -7.382 -9.814 -0.989 1.00 0.00 ? ? ? ? ? 77 SER A O 4 ATOM 8060 C CB . SER A 1 77 ? -6.226 -9.256 -3.850 1.00 0.00 ? ? ? ? ? 77 SER A CB 4 ATOM 8061 O OG . SER A 1 77 ? -7.527 -9.641 -4.283 1.00 0.00 ? ? ? ? ? 77 SER A OG 4 ATOM 8062 H H . SER A 1 77 ? -7.058 -11.719 -2.511 1.00 0.00 ? ? ? ? ? 77 SER A H 4 ATOM 8063 H HA . SER A 1 77 ? -4.635 -10.157 -2.710 1.00 0.00 ? ? ? ? ? 77 SER A HA 4 ATOM 8064 H HB2 . SER A 1 77 ? -6.242 -8.213 -3.534 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 4 ATOM 8065 H HB3 . SER A 1 77 ? -5.530 -9.325 -4.686 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 4 ATOM 8066 H HG . SER A 1 77 ? -8.106 -9.841 -3.493 1.00 0.00 ? ? ? ? ? 77 SER A HG 4 ATOM 8067 N N . ILE A 1 78 ? -5.349 -8.876 -0.673 1.00 0.00 ? ? ? ? ? 78 ILE A N 4 ATOM 8068 C CA . ILE A 1 78 ? -5.692 -8.298 0.615 1.00 0.00 ? ? ? ? ? 78 ILE A CA 4 ATOM 8069 C C . ILE A 1 78 ? -5.897 -6.790 0.454 1.00 0.00 ? ? ? ? ? 78 ILE A C 4 ATOM 8070 O O . ILE A 1 78 ? -5.614 -6.231 -0.604 1.00 0.00 ? ? ? ? ? 78 ILE A O 4 ATOM 8071 C CB . ILE A 1 78 ? -4.643 -8.667 1.666 1.00 0.00 ? ? ? ? ? 78 ILE A CB 4 ATOM 8072 C CG1 . ILE A 1 78 ? -5.264 -8.727 3.063 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 4 ATOM 8073 C CG2 . ILE A 1 78 ? -3.450 -7.711 1.609 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 4 ATOM 8074 C CD1 . ILE A 1 78 ? -4.655 -9.865 3.885 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 4 ATOM 8075 H H . ILE A 1 78 ? -4.415 -8.695 -0.982 1.00 0.00 ? ? ? ? ? 78 ILE A H 4 ATOM 8076 H HA . ILE A 1 78 ? -6.636 -8.743 0.932 1.00 0.00 ? ? ? ? ? 78 ILE A HA 4 ATOM 8077 H HB . ILE A 1 78 ? -4.268 -9.665 1.437 1.00 0.00 ? ? ? ? ? 78 ILE A HB 4 ATOM 8078 H HG12 . ILE A 1 78 ? -5.106 -7.778 3.576 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 4 ATOM 8079 H HG13 . ILE A 1 78 ? -6.341 -8.869 2.980 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 4 ATOM 8080 H HG21 . ILE A 1 78 ? -3.460 -7.064 2.486 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 4 ATOM 8081 H HG22 . ILE A 1 78 ? -2.524 -8.286 1.592 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 4 ATOM 8082 H HG23 . ILE A 1 78 ? -3.516 -7.102 0.707 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 4 ATOM 8083 H HD11 . ILE A 1 78 ? -3.863 -10.345 3.310 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 4 ATOM 8084 H HD12 . ILE A 1 78 ? -4.240 -9.463 4.809 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 4 ATOM 8085 H HD13 . ILE A 1 78 ? -5.428 -10.596 4.121 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 4 ATOM 8086 N N . ASP A 1 79 ? -6.388 -6.175 1.520 1.00 0.00 ? ? ? ? ? 79 ASP A N 4 ATOM 8087 C CA . ASP A 1 79 ? -6.634 -4.743 1.510 1.00 0.00 ? ? ? ? ? 79 ASP A CA 4 ATOM 8088 C C . ASP A 1 79 ? -6.041 -4.119 2.775 1.00 0.00 ? ? ? ? ? 79 ASP A C 4 ATOM 8089 O O . ASP A 1 79 ? -6.436 -4.466 3.887 1.00 0.00 ? ? ? ? ? 79 ASP A O 4 ATOM 8090 C CB . ASP A 1 79 ? -8.134 -4.442 1.493 1.00 0.00 ? ? ? ? ? 79 ASP A CB 4 ATOM 8091 C CG . ASP A 1 79 ? -8.957 -5.198 2.537 1.00 0.00 ? ? ? ? ? 79 ASP A CG 4 ATOM 8092 O OD1 . ASP A 1 79 ? -9.466 -4.522 3.457 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 4 ATOM 8093 O OD2 . ASP A 1 79 ? -9.059 -6.436 2.392 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 4 ATOM 8094 H H . ASP A 1 79 ? -6.615 -6.637 2.377 1.00 0.00 ? ? ? ? ? 79 ASP A H 4 ATOM 8095 H HA . ASP A 1 79 ? -6.156 -4.376 0.601 1.00 0.00 ? ? ? ? ? 79 ASP A HA 4 ATOM 8096 H HB2 . ASP A 1 79 ? -8.276 -3.372 1.646 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 4 ATOM 8097 H HB3 . ASP A 1 79 ? -8.525 -4.677 0.503 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 4 ATOM 8098 N N . ILE A 1 80 ? -5.101 -3.209 2.564 1.00 0.00 ? ? ? ? ? 80 ILE A N 4 ATOM 8099 C CA . ILE A 1 80 ? -4.450 -2.534 3.673 1.00 0.00 ? ? ? ? ? 80 ILE A CA 4 ATOM 8100 C C . ILE A 1 80 ? -4.879 -1.065 3.694 1.00 0.00 ? ? ? ? ? 80 ILE A C 4 ATOM 8101 O O . ILE A 1 80 ? -4.319 -0.241 2.972 1.00 0.00 ? ? ? ? ? 80 ILE A O 4 ATOM 8102 C CB . ILE A 1 80 ? -2.934 -2.730 3.605 1.00 0.00 ? ? ? ? ? 80 ILE A CB 4 ATOM 8103 C CG1 . ILE A 1 80 ? -2.585 -4.147 3.143 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 4 ATOM 8104 C CG2 . ILE A 1 80 ? -2.275 -2.385 4.942 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 4 ATOM 8105 C CD1 . ILE A 1 80 ? -3.168 -5.193 4.095 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 4 ATOM 8106 H H . ILE A 1 80 ? -4.785 -2.932 1.656 1.00 0.00 ? ? ? ? ? 80 ILE A H 4 ATOM 8107 H HA . ILE A 1 80 ? -4.795 -3.008 4.592 1.00 0.00 ? ? ? ? ? 80 ILE A HA 4 ATOM 8108 H HB . ILE A 1 80 ? -2.534 -2.041 2.861 1.00 0.00 ? ? ? ? ? 80 ILE A HB 4 ATOM 8109 H HG12 . ILE A 1 80 ? -2.971 -4.310 2.137 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 4 ATOM 8110 H HG13 . ILE A 1 80 ? -1.502 -4.260 3.091 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 4 ATOM 8111 H HG21 . ILE A 1 80 ? -1.705 -3.243 5.298 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 4 ATOM 8112 H HG22 . ILE A 1 80 ? -1.607 -1.534 4.808 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 4 ATOM 8113 H HG23 . ILE A 1 80 ? -3.045 -2.132 5.671 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 4 ATOM 8114 H HD11 . ILE A 1 80 ? -4.214 -5.370 3.844 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 4 ATOM 8115 H HD12 . ILE A 1 80 ? -2.609 -6.124 3.998 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 4 ATOM 8116 H HD13 . ILE A 1 80 ? -3.097 -4.831 5.120 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 4 ATOM 8117 N N . ILE A 1 81 ? -5.869 -0.783 4.528 1.00 0.00 ? ? ? ? ? 81 ILE A N 4 ATOM 8118 C CA . ILE A 1 81 ? -6.380 0.572 4.652 1.00 0.00 ? ? ? ? ? 81 ILE A CA 4 ATOM 8119 C C . ILE A 1 81 ? -5.345 1.438 5.372 1.00 0.00 ? ? ? ? ? 81 ILE A C 4 ATOM 8120 O O . ILE A 1 81 ? -4.702 0.986 6.319 1.00 0.00 ? ? ? ? ? 81 ILE A O 4 ATOM 8121 C CB . ILE A 1 81 ? -7.754 0.567 5.326 1.00 0.00 ? ? ? ? ? 81 ILE A CB 4 ATOM 8122 C CG1 . ILE A 1 81 ? -8.828 0.036 4.375 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 4 ATOM 8123 C CG2 . ILE A 1 81 ? -8.103 1.954 5.869 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 4 ATOM 8124 C CD1 . ILE A 1 81 ? -8.989 -1.479 4.519 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 4 ATOM 8125 H H . ILE A 1 81 ? -6.319 -1.459 5.111 1.00 0.00 ? ? ? ? ? 81 ILE A H 4 ATOM 8126 H HA . ILE A 1 81 ? -6.517 0.963 3.644 1.00 0.00 ? ? ? ? ? 81 ILE A HA 4 ATOM 8127 H HB . ILE A 1 81 ? -7.714 -0.112 6.178 1.00 0.00 ? ? ? ? ? 81 ILE A HB 4 ATOM 8128 H HG12 . ILE A 1 81 ? -9.779 0.528 4.584 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 4 ATOM 8129 H HG13 . ILE A 1 81 ? -8.563 0.281 3.347 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 4 ATOM 8130 H HG21 . ILE A 1 81 ? -9.144 2.182 5.640 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 4 ATOM 8131 H HG22 . ILE A 1 81 ? -7.956 1.968 6.949 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 4 ATOM 8132 H HG23 . ILE A 1 81 ? -7.457 2.699 5.404 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 4 ATOM 8133 H HD11 . ILE A 1 81 ? -8.902 -1.949 3.540 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 4 ATOM 8134 H HD12 . ILE A 1 81 ? -8.211 -1.865 5.178 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 4 ATOM 8135 H HD13 . ILE A 1 81 ? -9.968 -1.702 4.943 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 4 ATOM 8136 N N . VAL A 1 82 ? -5.216 2.668 4.896 1.00 0.00 ? ? ? ? ? 82 VAL A N 4 ATOM 8137 C CA . VAL A 1 82 ? -4.270 3.602 5.483 1.00 0.00 ? ? ? ? ? 82 VAL A CA 4 ATOM 8138 C C . VAL A 1 82 ? -4.954 4.956 5.683 1.00 0.00 ? ? ? ? ? 82 VAL A C 4 ATOM 8139 O O . VAL A 1 82 ? -5.434 5.560 4.725 1.00 0.00 ? ? ? ? ? 82 VAL A O 4 ATOM 8140 C CB . VAL A 1 82 ? -3.013 3.689 4.614 1.00 0.00 ? ? ? ? ? 82 VAL A CB 4 ATOM 8141 C CG1 . VAL A 1 82 ? -2.107 4.833 5.074 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 4 ATOM 8142 C CG2 . VAL A 1 82 ? -2.257 2.359 4.608 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 4 ATOM 8143 H H . VAL A 1 82 ? -5.742 3.028 4.126 1.00 0.00 ? ? ? ? ? 82 VAL A H 4 ATOM 8144 H HA . VAL A 1 82 ? -3.980 3.208 6.457 1.00 0.00 ? ? ? ? ? 82 VAL A HA 4 ATOM 8145 H HB . VAL A 1 82 ? -3.327 3.901 3.592 1.00 0.00 ? ? ? ? ? 82 VAL A HB 4 ATOM 8146 H HG11 . VAL A 1 82 ? -1.565 4.529 5.970 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 4 ATOM 8147 H HG12 . VAL A 1 82 ? -1.396 5.073 4.284 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 4 ATOM 8148 H HG13 . VAL A 1 82 ? -2.714 5.710 5.297 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 4 ATOM 8149 H HG21 . VAL A 1 82 ? -2.680 1.705 3.845 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 4 ATOM 8150 H HG22 . VAL A 1 82 ? -1.205 2.540 4.389 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 4 ATOM 8151 H HG23 . VAL A 1 82 ? -2.349 1.885 5.585 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 4 ATOM 8152 N N . SER A 1 83 ? -4.976 5.393 6.933 1.00 0.00 ? ? ? ? ? 83 SER A N 4 ATOM 8153 C CA . SER A 1 83 ? -5.593 6.664 7.271 1.00 0.00 ? ? ? ? ? 83 SER A CA 4 ATOM 8154 C C . SER A 1 83 ? -4.836 7.324 8.424 1.00 0.00 ? ? ? ? ? 83 SER A C 4 ATOM 8155 O O . SER A 1 83 ? -4.428 6.651 9.370 1.00 0.00 ? ? ? ? ? 83 SER A O 4 ATOM 8156 C CB . SER A 1 83 ? -7.067 6.481 7.640 1.00 0.00 ? ? ? ? ? 83 SER A CB 4 ATOM 8157 O OG . SER A 1 83 ? -7.595 7.621 8.310 1.00 0.00 ? ? ? ? ? 83 SER A OG 4 ATOM 8158 H H . SER A 1 83 ? -4.583 4.895 7.707 1.00 0.00 ? ? ? ? ? 83 SER A H 4 ATOM 8159 H HA . SER A 1 83 ? -5.518 7.270 6.368 1.00 0.00 ? ? ? ? ? 83 SER A HA 4 ATOM 8160 H HB2 . SER A 1 83 ? -7.646 6.291 6.736 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 4 ATOM 8161 H HB3 . SER A 1 83 ? -7.174 5.603 8.277 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 4 ATOM 8162 H HG . SER A 1 83 ? -7.253 7.655 9.249 1.00 0.00 ? ? ? ? ? 83 SER A HG 4 ATOM 8163 N N . PRO A 1 84 ? -4.665 8.668 8.306 1.00 0.00 ? ? ? ? ? 84 PRO A N 4 ATOM 8164 C CA . PRO A 1 84 ? -3.963 9.426 9.328 1.00 0.00 ? ? ? ? ? 84 PRO A CA 4 ATOM 8165 C C . PRO A 1 84 ? -4.837 9.611 10.570 1.00 0.00 ? ? ? ? ? 84 PRO A C 4 ATOM 8166 O O . PRO A 1 84 ? -6.022 9.281 10.555 1.00 0.00 ? ? ? ? ? 84 PRO A O 4 ATOM 8167 C CB . PRO A 1 84 ? -3.596 10.741 8.659 1.00 0.00 ? ? ? ? ? 84 PRO A CB 4 ATOM 8168 C CG . PRO A 1 84 ? -4.503 10.859 7.446 1.00 0.00 ? ? ? ? ? 84 PRO A CG 4 ATOM 8169 C CD . PRO A 1 84 ? -5.134 9.499 7.201 1.00 0.00 ? ? ? ? ? 84 PRO A CD 4 ATOM 8170 H HA . PRO A 1 84 ? -3.153 8.927 9.636 1.00 0.00 ? ? ? ? ? 84 PRO A HA 4 ATOM 8171 H HB2 . PRO A 1 84 ? -3.742 11.579 9.340 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 4 ATOM 8172 H HB3 . PRO A 1 84 ? -2.546 10.749 8.365 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 4 ATOM 8173 H HG2 . PRO A 1 84 ? -5.273 11.612 7.617 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 4 ATOM 8174 H HG3 . PRO A 1 84 ? -3.933 11.179 6.573 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 4 ATOM 8175 H HD2 . PRO A 1 84 ? -6.222 9.563 7.188 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 4 ATOM 8176 H HD3 . PRO A 1 84 ? -4.828 9.087 6.239 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 4 ATOM 8177 N N . HIS A 1 85 ? -4.218 10.138 11.617 1.00 0.00 ? ? ? ? ? 85 HIS A N 4 ATOM 8178 C CA . HIS A 1 85 ? -4.925 10.371 12.865 1.00 0.00 ? ? ? ? ? 85 HIS A CA 4 ATOM 8179 C C . HIS A 1 85 ? -5.736 11.664 12.762 1.00 0.00 ? ? ? ? ? 85 HIS A C 4 ATOM 8180 O O . HIS A 1 85 ? -5.683 12.356 11.746 1.00 0.00 ? ? ? ? ? 85 HIS A O 4 ATOM 8181 C CB . HIS A 1 85 ? -3.953 10.374 14.047 1.00 0.00 ? ? ? ? ? 85 HIS A CB 4 ATOM 8182 C CG . HIS A 1 85 ? -3.547 8.996 14.511 1.00 0.00 ? ? ? ? ? 85 HIS A CG 4 ATOM 8183 N ND1 . HIS A 1 85 ? -4.423 7.925 14.536 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 4 ATOM 8184 C CD2 . HIS A 1 85 ? -2.351 8.526 14.967 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 4 ATOM 8185 C CE1 . HIS A 1 85 ? -3.773 6.863 14.989 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 4 ATOM 8186 N NE2 . HIS A 1 85 ? -2.489 7.238 15.257 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 4 ATOM 8187 H H . HIS A 1 85 ? -3.254 10.404 11.621 1.00 0.00 ? ? ? ? ? 85 HIS A H 4 ATOM 8188 H HA . HIS A 1 85 ? -5.608 9.533 12.999 1.00 0.00 ? ? ? ? ? 85 HIS A HA 4 ATOM 8189 H HB2 . HIS A 1 85 ? -3.058 10.930 13.767 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 4 ATOM 8190 H HB3 . HIS A 1 85 ? -4.412 10.907 14.880 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 4 ATOM 8191 H HD1 . HIS A 1 85 ? -5.384 7.948 14.259 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 4 ATOM 8192 H HD2 . HIS A 1 85 ? -1.436 9.109 15.076 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 4 ATOM 8193 H HE1 . HIS A 1 85 ? -4.191 5.865 15.125 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 4 ATOM 8194 N N . GLY A 1 86 ? -6.470 11.951 13.827 1.00 0.00 ? ? ? ? ? 86 GLY A N 4 ATOM 8195 C CA . GLY A 1 86 ? -7.292 13.149 13.869 1.00 0.00 ? ? ? ? ? 86 GLY A CA 4 ATOM 8196 C C . GLY A 1 86 ? -6.533 14.312 14.512 1.00 0.00 ? ? ? ? ? 86 GLY A C 4 ATOM 8197 O O . GLY A 1 86 ? -7.044 14.963 15.422 1.00 0.00 ? ? ? ? ? 86 GLY A O 4 ATOM 8198 H H . GLY A 1 86 ? -6.508 11.383 14.649 1.00 0.00 ? ? ? ? ? 86 GLY A H 4 ATOM 8199 H HA2 . GLY A 1 86 ? -7.595 13.422 12.859 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 4 ATOM 8200 H HA3 . GLY A 1 86 ? -8.203 12.949 14.433 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 4 ATOM 8201 N N . GLY A 1 87 ? -5.327 14.537 14.013 1.00 0.00 ? ? ? ? ? 87 GLY A N 4 ATOM 8202 C CA . GLY A 1 87 ? -4.493 15.610 14.527 1.00 0.00 ? ? ? ? ? 87 GLY A CA 4 ATOM 8203 C C . GLY A 1 87 ? -3.172 15.695 13.759 1.00 0.00 ? ? ? ? ? 87 GLY A C 4 ATOM 8204 O O . GLY A 1 87 ? -2.128 15.983 14.342 1.00 0.00 ? ? ? ? ? 87 GLY A O 4 ATOM 8205 H H . GLY A 1 87 ? -4.919 14.003 13.273 1.00 0.00 ? ? ? ? ? 87 GLY A H 4 ATOM 8206 H HA2 . GLY A 1 87 ? -5.025 16.558 14.448 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 4 ATOM 8207 H HA3 . GLY A 1 87 ? -4.292 15.445 15.585 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 4 ATOM 8208 N N . LEU A 1 88 ? -3.262 15.438 12.462 1.00 0.00 ? ? ? ? ? 88 LEU A N 4 ATOM 8209 C CA . LEU A 1 88 ? -2.087 15.482 11.608 1.00 0.00 ? ? ? ? ? 88 LEU A CA 4 ATOM 8210 C C . LEU A 1 88 ? -2.511 15.264 10.154 1.00 0.00 ? ? ? ? ? 88 LEU A C 4 ATOM 8211 O O . LEU A 1 88 ? -3.699 15.139 9.862 1.00 0.00 ? ? ? ? ? 88 LEU A O 4 ATOM 8212 C CB . LEU A 1 88 ? -1.033 14.487 12.096 1.00 0.00 ? ? ? ? ? 88 LEU A CB 4 ATOM 8213 C CG . LEU A 1 88 ? -1.552 13.109 12.513 1.00 0.00 ? ? ? ? ? 88 LEU A CG 4 ATOM 8214 C CD1 . LEU A 1 88 ? -1.424 12.105 11.365 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 4 ATOM 8215 C CD2 . LEU A 1 88 ? -0.853 12.620 13.783 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 4 ATOM 8216 H H . LEU A 1 88 ? -4.115 15.205 11.996 1.00 0.00 ? ? ? ? ? 88 LEU A H 4 ATOM 8217 H HA . LEU A 1 88 ? -1.655 16.478 11.697 1.00 0.00 ? ? ? ? ? 88 LEU A HA 4 ATOM 8218 H HB2 . LEU A 1 88 ? -0.295 14.351 11.305 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 4 ATOM 8219 H HB3 . LEU A 1 88 ? -0.511 14.928 12.946 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 4 ATOM 8220 H HG . LEU A 1 88 ? -2.613 13.200 12.744 1.00 0.00 ? ? ? ? ? 88 LEU A HG 4 ATOM 8221 H HD11 . LEU A 1 88 ? -2.294 12.185 10.714 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 4 ATOM 8222 H HD12 . LEU A 1 88 ? -0.521 12.320 10.793 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 4 ATOM 8223 H HD13 . LEU A 1 88 ? -1.365 11.095 11.771 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 4 ATOM 8224 H HD21 . LEU A 1 88 ? -0.753 11.535 13.748 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 4 ATOM 8225 H HD22 . LEU A 1 88 ? 0.136 13.074 13.851 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 4 ATOM 8226 H HD23 . LEU A 1 88 ? -1.444 12.903 14.654 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 4 ATOM 8227 N N . THR A 1 89 ? -1.515 15.226 9.280 1.00 0.00 ? ? ? ? ? 89 THR A N 4 ATOM 8228 C CA . THR A 1 89 ? -1.770 15.026 7.864 1.00 0.00 ? ? ? ? ? 89 THR A CA 4 ATOM 8229 C C . THR A 1 89 ? -0.643 14.208 7.230 1.00 0.00 ? ? ? ? ? 89 THR A C 4 ATOM 8230 O O . THR A 1 89 ? 0.375 13.947 7.869 1.00 0.00 ? ? ? ? ? 89 THR A O 4 ATOM 8231 C CB . THR A 1 89 ? -1.960 16.401 7.219 1.00 0.00 ? ? ? ? ? 89 THR A CB 4 ATOM 8232 O OG1 . THR A 1 89 ? -1.943 16.133 5.819 1.00 0.00 ? ? ? ? ? 89 THR A OG1 4 ATOM 8233 C CG2 . THR A 1 89 ? -0.758 17.321 7.437 1.00 0.00 ? ? ? ? ? 89 THR A CG2 4 ATOM 8234 H H . THR A 1 89 ? -0.551 15.329 9.526 1.00 0.00 ? ? ? ? ? 89 THR A H 4 ATOM 8235 H HA . THR A 1 89 ? -2.686 14.445 7.758 1.00 0.00 ? ? ? ? ? 89 THR A HA 4 ATOM 8236 H HB . THR A 1 89 ? -2.879 16.871 7.569 1.00 0.00 ? ? ? ? ? 89 THR A HB 4 ATOM 8237 H HG1 . THR A 1 89 ? -2.878 16.071 5.472 1.00 0.00 ? ? ? ? ? 89 THR A HG1 4 ATOM 8238 H HG21 . THR A 1 89 ? -0.265 17.060 8.373 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 4 ATOM 8239 H HG22 . THR A 1 89 ? -0.056 17.204 6.611 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 4 ATOM 8240 H HG23 . THR A 1 89 ? -1.096 18.357 7.481 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 4 ATOM 8241 N N . VAL A 1 90 ? -0.863 13.827 5.980 1.00 0.00 ? ? ? ? ? 90 VAL A N 4 ATOM 8242 C CA . VAL A 1 90 ? 0.121 13.044 5.252 1.00 0.00 ? ? ? ? ? 90 VAL A CA 4 ATOM 8243 C C . VAL A 1 90 ? 0.997 13.982 4.418 1.00 0.00 ? ? ? ? ? 90 VAL A C 4 ATOM 8244 O O . VAL A 1 90 ? 0.514 14.620 3.484 1.00 0.00 ? ? ? ? ? 90 VAL A O 4 ATOM 8245 C CB . VAL A 1 90 ? -0.579 11.974 4.412 1.00 0.00 ? ? ? ? ? 90 VAL A CB 4 ATOM 8246 C CG1 . VAL A 1 90 ? -1.721 12.580 3.593 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 4 ATOM 8247 C CG2 . VAL A 1 90 ? 0.419 11.248 3.507 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 4 ATOM 8248 H H . VAL A 1 90 ? -1.693 14.044 5.467 1.00 0.00 ? ? ? ? ? 90 VAL A H 4 ATOM 8249 H HA . VAL A 1 90 ? 0.749 12.540 5.987 1.00 0.00 ? ? ? ? ? 90 VAL A HA 4 ATOM 8250 H HB . VAL A 1 90 ? -1.008 11.240 5.094 1.00 0.00 ? ? ? ? ? 90 VAL A HB 4 ATOM 8251 H HG11 . VAL A 1 90 ? -2.649 12.516 4.161 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 4 ATOM 8252 H HG12 . VAL A 1 90 ? -1.499 13.626 3.378 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 4 ATOM 8253 H HG13 . VAL A 1 90 ? -1.828 12.031 2.658 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 4 ATOM 8254 H HG21 . VAL A 1 90 ? 0.187 11.463 2.464 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 4 ATOM 8255 H HG22 . VAL A 1 90 ? 1.429 11.590 3.732 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 4 ATOM 8256 H HG23 . VAL A 1 90 ? 0.352 10.174 3.681 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 4 ATOM 8257 N N . SER A 1 91 ? 2.268 14.035 4.786 1.00 0.00 ? ? ? ? ? 91 SER A N 4 ATOM 8258 C CA . SER A 1 91 ? 3.216 14.884 4.083 1.00 0.00 ? ? ? ? ? 91 SER A CA 4 ATOM 8259 C C . SER A 1 91 ? 3.668 14.203 2.790 1.00 0.00 ? ? ? ? ? 91 SER A C 4 ATOM 8260 O O . SER A 1 91 ? 3.171 13.134 2.440 1.00 0.00 ? ? ? ? ? 91 SER A O 4 ATOM 8261 C CB . SER A 1 91 ? 4.424 15.207 4.964 1.00 0.00 ? ? ? ? ? 91 SER A CB 4 ATOM 8262 O OG . SER A 1 91 ? 4.044 15.498 6.306 1.00 0.00 ? ? ? ? ? 91 SER A OG 4 ATOM 8263 H H . SER A 1 91 ? 2.653 13.513 5.547 1.00 0.00 ? ? ? ? ? 91 SER A H 4 ATOM 8264 H HA . SER A 1 91 ? 2.672 15.802 3.862 1.00 0.00 ? ? ? ? ? 91 SER A HA 4 ATOM 8265 H HB2 . SER A 1 91 ? 5.114 14.362 4.957 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 4 ATOM 8266 H HB3 . SER A 1 91 ? 4.960 16.059 4.546 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 4 ATOM 8267 H HG . SER A 1 91 ? 4.310 14.745 6.908 1.00 0.00 ? ? ? ? ? 91 SER A HG 4 ATOM 8268 N N . ALA A 1 92 ? 4.606 14.852 2.115 1.00 0.00 ? ? ? ? ? 92 ALA A N 4 ATOM 8269 C CA . ALA A 1 92 ? 5.132 14.323 0.868 1.00 0.00 ? ? ? ? ? 92 ALA A CA 4 ATOM 8270 C C . ALA A 1 92 ? 6.365 13.465 1.161 1.00 0.00 ? ? ? ? ? 92 ALA A C 4 ATOM 8271 O O . ALA A 1 92 ? 6.734 12.609 0.360 1.00 0.00 ? ? ? ? ? 92 ALA A O 4 ATOM 8272 C CB . ALA A 1 92 ? 5.438 15.477 -0.088 1.00 0.00 ? ? ? ? ? 92 ALA A CB 4 ATOM 8273 H H . ALA A 1 92 ? 5.006 15.721 2.406 1.00 0.00 ? ? ? ? ? 92 ALA A H 4 ATOM 8274 H HA . ALA A 1 92 ? 4.360 13.694 0.422 1.00 0.00 ? ? ? ? ? 92 ALA A HA 4 ATOM 8275 H HB1 . ALA A 1 92 ? 6.368 15.273 -0.619 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 4 ATOM 8276 H HB2 . ALA A 1 92 ? 4.625 15.580 -0.807 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 4 ATOM 8277 H HB3 . ALA A 1 92 ? 5.540 16.402 0.480 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 4 ATOM 8278 N N . GLN A 1 93 ? 6.967 13.726 2.312 1.00 0.00 ? ? ? ? ? 93 GLN A N 4 ATOM 8279 C CA . GLN A 1 93 ? 8.150 12.990 2.721 1.00 0.00 ? ? ? ? ? 93 GLN A CA 4 ATOM 8280 C C . GLN A 1 93 ? 7.754 11.641 3.325 1.00 0.00 ? ? ? ? ? 93 GLN A C 4 ATOM 8281 O O . GLN A 1 93 ? 8.479 10.657 3.186 1.00 0.00 ? ? ? ? ? 93 GLN A O 4 ATOM 8282 C CB . GLN A 1 93 ? 8.991 13.805 3.706 1.00 0.00 ? ? ? ? ? 93 GLN A CB 4 ATOM 8283 C CG . GLN A 1 93 ? 9.543 15.068 3.041 1.00 0.00 ? ? ? ? ? 93 GLN A CG 4 ATOM 8284 C CD . GLN A 1 93 ? 10.245 14.731 1.724 1.00 0.00 ? ? ? ? ? 93 GLN A CD 4 ATOM 8285 O OE1 . GLN A 1 93 ? 11.235 14.020 1.682 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 4 ATOM 8286 N NE2 . GLN A 1 93 ? 9.679 15.282 0.653 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 4 ATOM 8287 H H . GLN A 1 93 ? 6.660 14.425 2.958 1.00 0.00 ? ? ? ? ? 93 GLN A H 4 ATOM 8288 H HA . GLN A 1 93 ? 8.724 12.832 1.808 1.00 0.00 ? ? ? ? ? 93 GLN A HA 4 ATOM 8289 H HB2 . GLN A 1 93 ? 8.383 14.080 4.568 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 4 ATOM 8290 H HB3 . GLN A 1 93 ? 9.814 13.196 4.078 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 4 ATOM 8291 H HG2 . GLN A 1 93 ? 8.730 15.770 2.855 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 4 ATOM 8292 H HG3 . GLN A 1 93 ? 10.243 15.561 3.715 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 4 ATOM 8293 H HE21 . GLN A 1 93 ? 8.867 15.856 0.757 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 4 ATOM 8294 H HE22 . GLN A 1 93 ? 10.065 15.121 -0.255 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 4 ATOM 8295 N N . ASP A 1 94 ? 6.604 11.638 3.982 1.00 0.00 ? ? ? ? ? 94 ASP A N 4 ATOM 8296 C CA . ASP A 1 94 ? 6.102 10.426 4.607 1.00 0.00 ? ? ? ? ? 94 ASP A CA 4 ATOM 8297 C C . ASP A 1 94 ? 6.185 9.270 3.609 1.00 0.00 ? ? ? ? ? 94 ASP A C 4 ATOM 8298 O O . ASP A 1 94 ? 5.417 9.218 2.649 1.00 0.00 ? ? ? ? ? 94 ASP A O 4 ATOM 8299 C CB . ASP A 1 94 ? 4.638 10.587 5.024 1.00 0.00 ? ? ? ? ? 94 ASP A CB 4 ATOM 8300 C CG . ASP A 1 94 ? 3.904 9.278 5.323 1.00 0.00 ? ? ? ? ? 94 ASP A CG 4 ATOM 8301 O OD1 . ASP A 1 94 ? 2.745 9.162 4.869 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 4 ATOM 8302 O OD2 . ASP A 1 94 ? 4.518 8.424 5.998 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 4 ATOM 8303 H H . ASP A 1 94 ? 6.020 12.443 4.091 1.00 0.00 ? ? ? ? ? 94 ASP A H 4 ATOM 8304 H HA . ASP A 1 94 ? 6.736 10.270 5.480 1.00 0.00 ? ? ? ? ? 94 ASP A HA 4 ATOM 8305 H HB2 . ASP A 1 94 ? 4.596 11.220 5.910 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 4 ATOM 8306 H HB3 . ASP A 1 94 ? 4.106 11.112 4.231 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 4 ATOM 8307 N N . ARG A 1 95 ? 7.124 8.372 3.869 1.00 0.00 ? ? ? ? ? 95 ARG A N 4 ATOM 8308 C CA . ARG A 1 95 ? 7.317 7.220 3.004 1.00 0.00 ? ? ? ? ? 95 ARG A CA 4 ATOM 8309 C C . ARG A 1 95 ? 6.674 5.978 3.624 1.00 0.00 ? ? ? ? ? 95 ARG A C 4 ATOM 8310 O O . ARG A 1 95 ? 6.599 5.857 4.846 1.00 0.00 ? ? ? ? ? 95 ARG A O 4 ATOM 8311 C CB . ARG A 1 95 ? 8.805 6.953 2.768 1.00 0.00 ? ? ? ? ? 95 ARG A CB 4 ATOM 8312 C CG . ARG A 1 95 ? 9.013 6.049 1.551 1.00 0.00 ? ? ? ? ? 95 ARG A CG 4 ATOM 8313 C CD . ARG A 1 95 ? 9.000 6.863 0.255 1.00 0.00 ? ? ? ? ? 95 ARG A CD 4 ATOM 8314 N NE . ARG A 1 95 ? 10.116 6.439 -0.620 1.00 0.00 ? ? ? ? ? 95 ARG A NE 4 ATOM 8315 C CZ . ARG A 1 95 ? 11.411 6.610 -0.322 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 4 ATOM 8316 N NH1 . ARG A 1 95 ? 11.762 7.197 0.831 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 4 ATOM 8317 N NH2 . ARG A 1 95 ? 12.356 6.194 -1.176 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 4 ATOM 8318 H H . ARG A 1 95 ? 7.744 8.422 4.651 1.00 0.00 ? ? ? ? ? 95 ARG A H 4 ATOM 8319 H HA . ARG A 1 95 ? 6.828 7.489 2.068 1.00 0.00 ? ? ? ? ? 95 ARG A HA 4 ATOM 8320 H HB2 . ARG A 1 95 ? 9.329 7.897 2.618 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 4 ATOM 8321 H HB3 . ARG A 1 95 ? 9.239 6.484 3.651 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 4 ATOM 8322 H HG2 . ARG A 1 95 ? 9.962 5.521 1.643 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 4 ATOM 8323 H HG3 . ARG A 1 95 ? 8.229 5.293 1.517 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 4 ATOM 8324 H HD2 . ARG A 1 95 ? 8.050 6.726 -0.261 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 4 ATOM 8325 H HD3 . ARG A 1 95 ? 9.089 7.926 0.483 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 4 ATOM 8326 H HE . ARG A 1 95 ? 9.889 5.998 -1.488 1.00 0.00 ? ? ? ? ? 95 ARG A HE 4 ATOM 8327 H HH11 . ARG A 1 95 ? 11.057 7.507 1.468 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 4 ATOM 8328 H HH12 . ARG A 1 95 ? 12.728 7.324 1.053 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 4 ATOM 8329 H HH21 . ARG A 1 95 ? 12.094 5.756 -2.036 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 4 ATOM 8330 H HH22 . ARG A 1 95 ? 13.322 6.321 -0.953 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 4 ATOM 8331 N N . PHE A 1 96 ? 6.228 5.085 2.754 1.00 0.00 ? ? ? ? ? 96 PHE A N 4 ATOM 8332 C CA . PHE A 1 96 ? 5.594 3.856 3.200 1.00 0.00 ? ? ? ? ? 96 PHE A CA 4 ATOM 8333 C C . PHE A 1 96 ? 6.446 2.637 2.841 1.00 0.00 ? ? ? ? ? 96 PHE A C 4 ATOM 8334 O O . PHE A 1 96 ? 7.182 2.659 1.855 1.00 0.00 ? ? ? ? ? 96 PHE A O 4 ATOM 8335 C CB . PHE A 1 96 ? 4.251 3.756 2.475 1.00 0.00 ? ? ? ? ? 96 PHE A CB 4 ATOM 8336 C CG . PHE A 1 96 ? 3.086 4.400 3.229 1.00 0.00 ? ? ? ? ? 96 PHE A CG 4 ATOM 8337 C CD1 . PHE A 1 96 ? 2.632 3.842 4.383 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 4 ATOM 8338 C CD2 . PHE A 1 96 ? 2.505 5.531 2.746 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 4 ATOM 8339 C CE1 . PHE A 1 96 ? 1.551 4.441 5.084 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 4 ATOM 8340 C CE2 . PHE A 1 96 ? 1.425 6.129 3.446 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 4 ATOM 8341 C CZ . PHE A 1 96 ? 0.970 5.571 4.600 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 4 ATOM 8342 H H . PHE A 1 96 ? 6.293 5.190 1.761 1.00 0.00 ? ? ? ? ? 96 PHE A H 4 ATOM 8343 H HA . PHE A 1 96 ? 5.493 3.919 4.284 1.00 0.00 ? ? ? ? ? 96 PHE A HA 4 ATOM 8344 H HB2 . PHE A 1 96 ? 4.342 4.228 1.496 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 4 ATOM 8345 H HB3 . PHE A 1 96 ? 4.020 2.705 2.301 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 4 ATOM 8346 H HD1 . PHE A 1 96 ? 3.097 2.936 4.771 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 4 ATOM 8347 H HD2 . PHE A 1 96 ? 2.869 5.978 1.821 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 4 ATOM 8348 H HE1 . PHE A 1 96 ? 1.187 3.993 6.009 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 4 ATOM 8349 H HE2 . PHE A 1 96 ? 0.959 7.036 3.059 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 4 ATOM 8350 H HZ . PHE A 1 96 ? 0.141 6.031 5.138 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 4 ATOM 8351 N N . LEU A 1 97 ? 6.319 1.604 3.659 1.00 0.00 ? ? ? ? ? 97 LEU A N 4 ATOM 8352 C CA . LEU A 1 97 ? 7.068 0.378 3.440 1.00 0.00 ? ? ? ? ? 97 LEU A CA 4 ATOM 8353 C C . LEU A 1 97 ? 6.121 -0.819 3.542 1.00 0.00 ? ? ? ? ? 97 LEU A C 4 ATOM 8354 O O . LEU A 1 97 ? 5.254 -0.857 4.414 1.00 0.00 ? ? ? ? ? 97 LEU A O 4 ATOM 8355 C CB . LEU A 1 97 ? 8.261 0.302 4.395 1.00 0.00 ? ? ? ? ? 97 LEU A CB 4 ATOM 8356 C CG . LEU A 1 97 ? 9.185 -0.906 4.219 1.00 0.00 ? ? ? ? ? 97 LEU A CG 4 ATOM 8357 C CD1 . LEU A 1 97 ? 8.580 -2.156 4.859 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 4 ATOM 8358 C CD2 . LEU A 1 97 ? 9.526 -1.125 2.744 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 4 ATOM 8359 H H . LEU A 1 97 ? 5.718 1.594 4.459 1.00 0.00 ? ? ? ? ? 97 LEU A H 4 ATOM 8360 H HA . LEU A 1 97 ? 7.468 0.417 2.427 1.00 0.00 ? ? ? ? ? 97 LEU A HA 4 ATOM 8361 H HB2 . LEU A 1 97 ? 8.855 1.208 4.276 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 4 ATOM 8362 H HB3 . LEU A 1 97 ? 7.883 0.299 5.417 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 4 ATOM 8363 H HG . LEU A 1 97 ? 10.121 -0.698 4.738 1.00 0.00 ? ? ? ? ? 97 LEU A HG 4 ATOM 8364 H HD11 . LEU A 1 97 ? 8.146 -1.897 5.825 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 4 ATOM 8365 H HD12 . LEU A 1 97 ? 7.804 -2.559 4.208 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 4 ATOM 8366 H HD13 . LEU A 1 97 ? 9.359 -2.905 5.001 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 4 ATOM 8367 H HD21 . LEU A 1 97 ? 8.912 -1.932 2.345 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 4 ATOM 8368 H HD22 . LEU A 1 97 ? 9.330 -0.209 2.186 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 4 ATOM 8369 H HD23 . LEU A 1 97 ? 10.579 -1.389 2.650 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 4 ATOM 8370 N N . ILE A 1 98 ? 6.319 -1.768 2.639 1.00 0.00 ? ? ? ? ? 98 ILE A N 4 ATOM 8371 C CA . ILE A 1 98 ? 5.493 -2.963 2.616 1.00 0.00 ? ? ? ? ? 98 ILE A CA 4 ATOM 8372 C C . ILE A 1 98 ? 6.388 -4.193 2.444 1.00 0.00 ? ? ? ? ? 98 ILE A C 4 ATOM 8373 O O . ILE A 1 98 ? 7.195 -4.252 1.518 1.00 0.00 ? ? ? ? ? 98 ILE A O 4 ATOM 8374 C CB . ILE A 1 98 ? 4.404 -2.842 1.549 1.00 0.00 ? ? ? ? ? 98 ILE A CB 4 ATOM 8375 C CG1 . ILE A 1 98 ? 3.356 -1.801 1.951 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 4 ATOM 8376 C CG2 . ILE A 1 98 ? 3.773 -4.204 1.251 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 4 ATOM 8377 C CD1 . ILE A 1 98 ? 3.143 -0.778 0.833 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 4 ATOM 8378 H H . ILE A 1 98 ? 7.027 -1.730 1.933 1.00 0.00 ? ? ? ? ? 98 ILE A H 4 ATOM 8379 H HA . ILE A 1 98 ? 4.993 -3.033 3.582 1.00 0.00 ? ? ? ? ? 98 ILE A HA 4 ATOM 8380 H HB . ILE A 1 98 ? 4.867 -2.493 0.626 1.00 0.00 ? ? ? ? ? 98 ILE A HB 4 ATOM 8381 H HG12 . ILE A 1 98 ? 2.414 -2.298 2.179 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 4 ATOM 8382 H HG13 . ILE A 1 98 ? 3.676 -1.291 2.860 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 4 ATOM 8383 H HG21 . ILE A 1 98 ? 4.519 -4.859 0.802 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 4 ATOM 8384 H HG22 . ILE A 1 98 ? 3.412 -4.647 2.179 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 4 ATOM 8385 H HG23 . ILE A 1 98 ? 2.940 -4.075 0.561 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 4 ATOM 8386 H HD11 . ILE A 1 98 ? 2.433 -0.021 1.165 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 4 ATOM 8387 H HD12 . ILE A 1 98 ? 4.093 -0.303 0.589 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 4 ATOM 8388 H HD13 . ILE A 1 98 ? 2.751 -1.282 -0.050 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 4 ATOM 8389 N N . MET A 1 99 ? 6.214 -5.143 3.350 1.00 0.00 ? ? ? ? ? 99 MET A N 4 ATOM 8390 C CA . MET A 1 99 ? 6.996 -6.367 3.310 1.00 0.00 ? ? ? ? ? 99 MET A CA 4 ATOM 8391 C C . MET A 1 99 ? 6.156 -7.537 2.794 1.00 0.00 ? ? ? ? ? 99 MET A C 4 ATOM 8392 O O . MET A 1 99 ? 4.930 -7.519 2.895 1.00 0.00 ? ? ? ? ? 99 MET A O 4 ATOM 8393 C CB . MET A 1 99 ? 7.511 -6.690 4.714 1.00 0.00 ? ? ? ? ? 99 MET A CB 4 ATOM 8394 C CG . MET A 1 99 ? 8.349 -5.536 5.269 1.00 0.00 ? ? ? ? ? 99 MET A CG 4 ATOM 8395 S SD . MET A 1 99 ? 8.161 -5.443 7.042 1.00 0.00 ? ? ? ? ? 99 MET A SD 4 ATOM 8396 C CE . MET A 1 99 ? 8.308 -7.172 7.460 1.00 0.00 ? ? ? ? ? 99 MET A CE 4 ATOM 8397 H H . MET A 1 99 ? 5.555 -5.087 4.100 1.00 0.00 ? ? ? ? ? 99 MET A H 4 ATOM 8398 H HA . MET A 1 99 ? 7.817 -6.168 2.622 1.00 0.00 ? ? ? ? ? 99 MET A HA 4 ATOM 8399 H HB2 . MET A 1 99 ? 6.670 -6.886 5.379 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 4 ATOM 8400 H HB3 . MET A 1 99 ? 8.113 -7.599 4.685 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 4 ATOM 8401 H HG2 . MET A 1 99 ? 9.398 -5.681 5.013 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 4 ATOM 8402 H HG3 . MET A 1 99 ? 8.037 -4.597 4.812 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 4 ATOM 8403 H HE1 . MET A 1 99 ? 8.648 -7.729 6.587 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 4 ATOM 8404 H HE2 . MET A 1 99 ? 9.029 -7.289 8.270 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 4 ATOM 8405 H HE3 . MET A 1 99 ? 7.338 -7.552 7.779 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 4 ATOM 8406 N N . ALA A 1 100 ? 6.849 -8.527 2.251 1.00 0.00 ? ? ? ? ? 100 ALA A N 4 ATOM 8407 C CA . ALA A 1 100 ? 6.182 -9.703 1.718 1.00 0.00 ? ? ? ? ? 100 ALA A CA 4 ATOM 8408 C C . ALA A 1 100 ? 7.193 -10.845 1.594 1.00 0.00 ? ? ? ? ? 100 ALA A C 4 ATOM 8409 O O . ALA A 1 100 ? 8.178 -10.730 0.867 1.00 0.00 ? ? ? ? ? 100 ALA A O 4 ATOM 8410 C CB . ALA A 1 100 ? 5.527 -9.357 0.380 1.00 0.00 ? ? ? ? ? 100 ALA A CB 4 ATOM 8411 H H . ALA A 1 100 ? 7.846 -8.535 2.172 1.00 0.00 ? ? ? ? ? 100 ALA A H 4 ATOM 8412 H HA . ALA A 1 100 ? 5.405 -9.993 2.425 1.00 0.00 ? ? ? ? ? 100 ALA A HA 4 ATOM 8413 H HB1 . ALA A 1 100 ? 5.747 -8.320 0.125 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 4 ATOM 8414 H HB2 . ALA A 1 100 ? 5.920 -10.013 -0.398 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 4 ATOM 8415 H HB3 . ALA A 1 100 ? 4.448 -9.491 0.458 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 4 ATOM 8416 N N . ALA A 1 101 ? 6.914 -11.921 2.316 1.00 0.00 ? ? ? ? ? 101 ALA A N 4 ATOM 8417 C CA . ALA A 1 101 ? 7.787 -13.082 2.295 1.00 0.00 ? ? ? ? ? 101 ALA A CA 4 ATOM 8418 C C . ALA A 1 101 ? 6.946 -14.344 2.091 1.00 0.00 ? ? ? ? ? 101 ALA A C 4 ATOM 8419 O O . ALA A 1 101 ? 5.936 -14.536 2.766 1.00 0.00 ? ? ? ? ? 101 ALA A O 4 ATOM 8420 C CB . ALA A 1 101 ? 8.604 -13.130 3.588 1.00 0.00 ? ? ? ? ? 101 ALA A CB 4 ATOM 8421 H H . ALA A 1 101 ? 6.111 -12.006 2.905 1.00 0.00 ? ? ? ? ? 101 ALA A H 4 ATOM 8422 H HA . ALA A 1 101 ? 8.469 -12.970 1.453 1.00 0.00 ? ? ? ? ? 101 ALA A HA 4 ATOM 8423 H HB1 . ALA A 1 101 ? 9.533 -12.575 3.452 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 4 ATOM 8424 H HB2 . ALA A 1 101 ? 8.029 -12.681 4.398 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 4 ATOM 8425 H HB3 . ALA A 1 101 ? 8.833 -14.166 3.835 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 4 ATOM 8426 N N . GLU A 1 102 ? 7.393 -15.170 1.157 1.00 0.00 ? ? ? ? ? 102 GLU A N 4 ATOM 8427 C CA . GLU A 1 102 ? 6.694 -16.408 0.856 1.00 0.00 ? ? ? ? ? 102 GLU A CA 4 ATOM 8428 C C . GLU A 1 102 ? 6.830 -17.391 2.020 1.00 0.00 ? ? ? ? ? 102 GLU A C 4 ATOM 8429 O O . GLU A 1 102 ? 7.929 -17.855 2.320 1.00 0.00 ? ? ? ? ? 102 GLU A O 4 ATOM 8430 C CB . GLU A 1 102 ? 7.208 -17.025 -0.446 1.00 0.00 ? ? ? ? ? 102 GLU A CB 4 ATOM 8431 C CG . GLU A 1 102 ? 6.047 -17.461 -1.342 1.00 0.00 ? ? ? ? ? 102 GLU A CG 4 ATOM 8432 C CD . GLU A 1 102 ? 6.494 -18.537 -2.334 1.00 0.00 ? ? ? ? ? 102 GLU A CD 4 ATOM 8433 O OE1 . GLU A 1 102 ? 6.422 -18.253 -3.549 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 4 ATOM 8434 O OE2 . GLU A 1 102 ? 6.897 -19.618 -1.855 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 4 ATOM 8435 H H . GLU A 1 102 ? 8.215 -15.006 0.613 1.00 0.00 ? ? ? ? ? 102 GLU A H 4 ATOM 8436 H HA . GLU A 1 102 ? 5.648 -16.126 0.729 1.00 0.00 ? ? ? ? ? 102 GLU A HA 4 ATOM 8437 H HB2 . GLU A 1 102 ? 7.828 -16.301 -0.976 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 4 ATOM 8438 H HB3 . GLU A 1 102 ? 7.841 -17.883 -0.221 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 4 ATOM 8439 H HG2 . GLU A 1 102 ? 5.232 -17.844 -0.727 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 4 ATOM 8440 H HG3 . GLU A 1 102 ? 5.658 -16.599 -1.885 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 4 ATOM 8441 N N . MET A 1 103 ? 5.697 -17.681 2.644 1.00 0.00 ? ? ? ? ? 103 MET A N 4 ATOM 8442 C CA . MET A 1 103 ? 5.676 -18.601 3.768 1.00 0.00 ? ? ? ? ? 103 MET A CA 4 ATOM 8443 C C . MET A 1 103 ? 5.536 -20.048 3.290 1.00 0.00 ? ? ? ? ? 103 MET A C 4 ATOM 8444 O O . MET A 1 103 ? 5.316 -20.295 2.105 1.00 0.00 ? ? ? ? ? 103 MET A O 4 ATOM 8445 C CB . MET A 1 103 ? 4.507 -18.253 4.691 1.00 0.00 ? ? ? ? ? 103 MET A CB 4 ATOM 8446 C CG . MET A 1 103 ? 5.008 -17.665 6.012 1.00 0.00 ? ? ? ? ? 103 MET A CG 4 ATOM 8447 S SD . MET A 1 103 ? 4.714 -18.816 7.343 1.00 0.00 ? ? ? ? ? 103 MET A SD 4 ATOM 8448 C CE . MET A 1 103 ? 3.347 -18.007 8.158 1.00 0.00 ? ? ? ? ? 103 MET A CE 4 ATOM 8449 H H . MET A 1 103 ? 4.807 -17.300 2.393 1.00 0.00 ? ? ? ? ? 103 MET A H 4 ATOM 8450 H HA . MET A 1 103 ? 6.633 -18.469 4.272 1.00 0.00 ? ? ? ? ? 103 MET A HA 4 ATOM 8451 H HB2 . MET A 1 103 ? 3.849 -17.538 4.197 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 4 ATOM 8452 H HB3 . MET A 1 103 ? 3.915 -19.147 4.888 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 4 ATOM 8453 H HG2 . MET A 1 103 ? 6.073 -17.443 5.940 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 4 ATOM 8454 H HG3 . MET A 1 103 ? 4.499 -16.722 6.216 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 4 ATOM 8455 H HE1 . MET A 1 103 ? 2.785 -18.739 8.737 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 4 ATOM 8456 H HE2 . MET A 1 103 ? 3.728 -17.232 8.823 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 4 ATOM 8457 H HE3 . MET A 1 103 ? 2.695 -17.556 7.410 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 4 ATOM 8458 N N . GLU A 1 104 ? 5.668 -20.966 4.236 1.00 0.00 ? ? ? ? ? 104 GLU A N 4 ATOM 8459 C CA . GLU A 1 104 ? 5.558 -22.381 3.927 1.00 0.00 ? ? ? ? ? 104 GLU A CA 4 ATOM 8460 C C . GLU A 1 104 ? 4.107 -22.743 3.605 1.00 0.00 ? ? ? ? ? 104 GLU A C 4 ATOM 8461 O O . GLU A 1 104 ? 3.386 -21.953 2.997 1.00 0.00 ? ? ? ? ? 104 GLU A O 4 ATOM 8462 C CB . GLU A 1 104 ? 6.095 -23.237 5.076 1.00 0.00 ? ? ? ? ? 104 GLU A CB 4 ATOM 8463 C CG . GLU A 1 104 ? 7.344 -22.604 5.694 1.00 0.00 ? ? ? ? ? 104 GLU A CG 4 ATOM 8464 C CD . GLU A 1 104 ? 8.369 -23.674 6.075 1.00 0.00 ? ? ? ? ? 104 GLU A CD 4 ATOM 8465 O OE1 . GLU A 1 104 ? 8.771 -23.678 7.259 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 4 ATOM 8466 O OE2 . GLU A 1 104 ? 8.728 -24.462 5.174 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 4 ATOM 8467 H H . GLU A 1 104 ? 5.846 -20.756 5.198 1.00 0.00 ? ? ? ? ? 104 GLU A H 4 ATOM 8468 H HA . GLU A 1 104 ? 6.182 -22.534 3.046 1.00 0.00 ? ? ? ? ? 104 GLU A HA 4 ATOM 8469 H HB2 . GLU A 1 104 ? 5.326 -23.351 5.839 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 4 ATOM 8470 H HB3 . GLU A 1 104 ? 6.333 -24.236 4.710 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 4 ATOM 8471 H HG2 . GLU A 1 104 ? 7.789 -21.904 4.987 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 4 ATOM 8472 H HG3 . GLU A 1 104 ? 7.066 -22.030 6.578 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 4 ATOM 8473 N N . GLN A 1 105 ? 3.722 -23.939 4.027 1.00 0.00 ? ? ? ? ? 105 GLN A N 4 ATOM 8474 C CA . GLN A 1 105 ? 2.369 -24.415 3.792 1.00 0.00 ? ? ? ? ? 105 GLN A CA 4 ATOM 8475 C C . GLN A 1 105 ? 1.460 -24.033 4.962 1.00 0.00 ? ? ? ? ? 105 GLN A C 4 ATOM 8476 O O . GLN A 1 105 ? 0.663 -23.102 4.854 1.00 0.00 ? ? ? ? ? 105 GLN A O 4 ATOM 8477 C CB . GLN A 1 105 ? 2.354 -25.927 3.557 1.00 0.00 ? ? ? ? ? 105 GLN A CB 4 ATOM 8478 C CG . GLN A 1 105 ? 3.315 -26.317 2.432 1.00 0.00 ? ? ? ? ? 105 GLN A CG 4 ATOM 8479 C CD . GLN A 1 105 ? 3.379 -27.837 2.268 1.00 0.00 ? ? ? ? ? 105 GLN A CD 4 ATOM 8480 O OE1 . GLN A 1 105 ? 2.534 -28.455 1.642 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 4 ATOM 8481 N NE2 . GLN A 1 105 ? 4.425 -28.402 2.864 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 4 ATOM 8482 H H . GLN A 1 105 ? 4.314 -24.575 4.521 1.00 0.00 ? ? ? ? ? 105 GLN A H 4 ATOM 8483 H HA . GLN A 1 105 ? 2.038 -23.909 2.885 1.00 0.00 ? ? ? ? ? 105 GLN A HA 4 ATOM 8484 H HB2 . GLN A 1 105 ? 2.634 -26.444 4.475 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 4 ATOM 8485 H HB3 . GLN A 1 105 ? 1.343 -26.249 3.305 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 4 ATOM 8486 H HG2 . GLN A 1 105 ? 2.991 -25.860 1.497 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 4 ATOM 8487 H HG3 . GLN A 1 105 ? 4.310 -25.929 2.649 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 4 ATOM 8488 H HE21 . GLN A 1 105 ? 5.082 -27.836 3.362 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 4 ATOM 8489 H HE22 . GLN A 1 105 ? 4.554 -29.392 2.813 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 4 ATOM 8490 N N . SER A 1 106 ? 1.611 -24.770 6.052 1.00 0.00 ? ? ? ? ? 106 SER A N 4 ATOM 8491 C CA . SER A 1 106 ? 0.814 -24.519 7.241 1.00 0.00 ? ? ? ? ? 106 SER A CA 4 ATOM 8492 C C . SER A 1 106 ? 1.219 -23.185 7.871 1.00 0.00 ? ? ? ? ? 106 SER A C 4 ATOM 8493 O O . SER A 1 106 ? 2.262 -23.090 8.515 1.00 0.00 ? ? ? ? ? 106 SER A O 4 ATOM 8494 C CB . SER A 1 106 ? 0.968 -25.654 8.256 1.00 0.00 ? ? ? ? ? 106 SER A CB 4 ATOM 8495 O OG . SER A 1 106 ? -0.196 -26.474 8.321 1.00 0.00 ? ? ? ? ? 106 SER A OG 4 ATOM 8496 H H . SER A 1 106 ? 2.262 -25.525 6.131 1.00 0.00 ? ? ? ? ? 106 SER A H 4 ATOM 8497 H HA . SER A 1 106 ? -0.218 -24.481 6.893 1.00 0.00 ? ? ? ? ? 106 SER A HA 4 ATOM 8498 H HB2 . SER A 1 106 ? 1.828 -26.267 7.988 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 4 ATOM 8499 H HB3 . SER A 1 106 ? 1.170 -25.234 9.241 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 4 ATOM 8500 H HG . SER A 1 106 ? -0.727 -26.381 7.478 1.00 0.00 ? ? ? ? ? 106 SER A HG 4 ATOM 8501 N N . SER A 1 107 ? 0.371 -22.188 7.663 1.00 0.00 ? ? ? ? ? 107 SER A N 4 ATOM 8502 C CA . SER A 1 107 ? 0.627 -20.863 8.203 1.00 0.00 ? ? ? ? ? 107 SER A CA 4 ATOM 8503 C C . SER A 1 107 ? -0.483 -20.472 9.179 1.00 0.00 ? ? ? ? ? 107 SER A C 4 ATOM 8504 O O . SER A 1 107 ? -1.662 -20.498 8.828 1.00 0.00 ? ? ? ? ? 107 SER A O 4 ATOM 8505 C CB . SER A 1 107 ? 0.740 -19.825 7.084 1.00 0.00 ? ? ? ? ? 107 SER A CB 4 ATOM 8506 O OG . SER A 1 107 ? -0.536 -19.452 6.572 1.00 0.00 ? ? ? ? ? 107 SER A OG 4 ATOM 8507 H H . SER A 1 107 ? -0.475 -22.274 7.138 1.00 0.00 ? ? ? ? ? 107 SER A H 4 ATOM 8508 H HA . SER A 1 107 ? 1.583 -20.943 8.721 1.00 0.00 ? ? ? ? ? 107 SER A HA 4 ATOM 8509 H HB2 . SER A 1 107 ? 1.253 -18.940 7.462 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 4 ATOM 8510 H HB3 . SER A 1 107 ? 1.352 -20.228 6.277 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 4 ATOM 8511 H HG . SER A 1 107 ? -1.246 -20.039 6.961 1.00 0.00 ? ? ? ? ? 107 SER A HG 4 ATOM 8512 N N . GLY A 1 108 ? -0.068 -20.119 10.387 1.00 0.00 ? ? ? ? ? 108 GLY A N 4 ATOM 8513 C CA . GLY A 1 108 ? -1.014 -19.723 11.417 1.00 0.00 ? ? ? ? ? 108 GLY A CA 4 ATOM 8514 C C . GLY A 1 108 ? -1.338 -18.231 11.319 1.00 0.00 ? ? ? ? ? 108 GLY A C 4 ATOM 8515 O O . GLY A 1 108 ? -2.246 -17.745 11.991 1.00 0.00 ? ? ? ? ? 108 GLY A O 4 ATOM 8516 H H . GLY A 1 108 ? 0.892 -20.101 10.665 1.00 0.00 ? ? ? ? ? 108 GLY A H 4 ATOM 8517 H HA2 . GLY A 1 108 ? -1.930 -20.306 11.318 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 4 ATOM 8518 H HA3 . GLY A 1 108 ? -0.599 -19.945 12.401 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 4 ATOM 8519 N N . THR A 1 109 ? -0.578 -17.547 10.477 1.00 0.00 ? ? ? ? ? 109 THR A N 4 ATOM 8520 C CA . THR A 1 109 ? -0.773 -16.120 10.283 1.00 0.00 ? ? ? ? ? 109 THR A CA 4 ATOM 8521 C C . THR A 1 109 ? -1.158 -15.450 11.603 1.00 0.00 ? ? ? ? ? 109 THR A C 4 ATOM 8522 O O . THR A 1 109 ? -2.216 -14.830 11.703 1.00 0.00 ? ? ? ? ? 109 THR A O 4 ATOM 8523 C CB . THR A 1 109 ? -1.815 -15.932 9.179 1.00 0.00 ? ? ? ? ? 109 THR A CB 4 ATOM 8524 O OG1 . THR A 1 109 ? -3.034 -16.366 9.775 1.00 0.00 ? ? ? ? ? 109 THR A OG1 4 ATOM 8525 C CG2 . THR A 1 109 ? -1.608 -16.894 8.008 1.00 0.00 ? ? ? ? ? 109 THR A CG2 4 ATOM 8526 H H . THR A 1 109 ? 0.159 -17.950 9.935 1.00 0.00 ? ? ? ? ? 109 THR A H 4 ATOM 8527 H HA . THR A 1 109 ? 0.175 -15.684 9.968 1.00 0.00 ? ? ? ? ? 109 THR A HA 4 ATOM 8528 H HB . THR A 1 109 ? -1.834 -14.898 8.834 1.00 0.00 ? ? ? ? ? 109 THR A HB 4 ATOM 8529 H HG1 . THR A 1 109 ? -3.033 -17.362 9.868 1.00 0.00 ? ? ? ? ? 109 THR A HG1 4 ATOM 8530 H HG21 . THR A 1 109 ? -0.680 -16.647 7.493 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 4 ATOM 8531 H HG22 . THR A 1 109 ? -1.554 -17.916 8.383 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 4 ATOM 8532 H HG23 . THR A 1 109 ? -2.443 -16.806 7.313 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 4 ATOM 8533 N N . GLY A 1 110 ? -0.279 -15.597 12.584 1.00 0.00 ? ? ? ? ? 110 GLY A N 4 ATOM 8534 C CA . GLY A 1 110 ? -0.514 -15.014 13.893 1.00 0.00 ? ? ? ? ? 110 GLY A CA 4 ATOM 8535 C C . GLY A 1 110 ? 0.631 -14.080 14.291 1.00 0.00 ? ? ? ? ? 110 GLY A C 4 ATOM 8536 O O . GLY A 1 110 ? 1.404 -13.643 13.440 1.00 0.00 ? ? ? ? ? 110 GLY A O 4 ATOM 8537 H H . GLY A 1 110 ? 0.579 -16.103 12.494 1.00 0.00 ? ? ? ? ? 110 GLY A H 4 ATOM 8538 H HA2 . GLY A 1 110 ? -1.453 -14.461 13.886 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 4 ATOM 8539 H HA3 . GLY A 1 110 ? -0.616 -15.806 14.635 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 4 ATOM 8540 N N . PRO A 1 111 ? 0.705 -13.794 15.618 1.00 0.00 ? ? ? ? ? 111 PRO A N 4 ATOM 8541 C CA . PRO A 1 111 ? 1.742 -12.920 16.139 1.00 0.00 ? ? ? ? ? 111 PRO A CA 4 ATOM 8542 C C . PRO A 1 111 ? 3.092 -13.637 16.183 1.00 0.00 ? ? ? ? ? 111 PRO A C 4 ATOM 8543 O O . PRO A 1 111 ? 4.103 -13.093 15.741 1.00 0.00 ? ? ? ? ? 111 PRO A O 4 ATOM 8544 C CB . PRO A 1 111 ? 1.248 -12.498 17.514 1.00 0.00 ? ? ? ? ? 111 PRO A CB 4 ATOM 8545 C CG . PRO A 1 111 ? 0.184 -13.512 17.903 1.00 0.00 ? ? ? ? ? 111 PRO A CG 4 ATOM 8546 C CD . PRO A 1 111 ? -0.194 -14.293 16.655 1.00 0.00 ? ? ? ? ? 111 PRO A CD 4 ATOM 8547 H HA . PRO A 1 111 ? 1.870 -12.134 15.534 1.00 0.00 ? ? ? ? ? 111 PRO A HA 4 ATOM 8548 H HB2 . PRO A 1 111 ? 2.064 -12.491 18.237 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 4 ATOM 8549 H HB3 . PRO A 1 111 ? 0.836 -11.489 17.488 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 4 ATOM 8550 H HG2 . PRO A 1 111 ? 0.560 -14.183 18.675 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 4 ATOM 8551 H HG3 . PRO A 1 111 ? -0.690 -13.008 18.317 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 4 ATOM 8552 H HD2 . PRO A 1 111 ? -0.068 -15.365 16.806 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 4 ATOM 8553 H HD3 . PRO A 1 111 ? -1.238 -14.130 16.386 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 4 ATOM 8554 N N . ALA A 1 112 ? 3.066 -14.848 16.721 1.00 0.00 ? ? ? ? ? 112 ALA A N 4 ATOM 8555 C CA . ALA A 1 112 ? 4.275 -15.646 16.829 1.00 0.00 ? ? ? ? ? 112 ALA A CA 4 ATOM 8556 C C . ALA A 1 112 ? 4.641 -16.198 15.449 1.00 0.00 ? ? ? ? ? 112 ALA A C 4 ATOM 8557 O O . ALA A 1 112 ? 5.692 -15.866 14.903 1.00 0.00 ? ? ? ? ? 112 ALA A O 4 ATOM 8558 C CB . ALA A 1 112 ? 4.067 -16.753 17.864 1.00 0.00 ? ? ? ? ? 112 ALA A CB 4 ATOM 8559 H H . ALA A 1 112 ? 2.239 -15.283 17.078 1.00 0.00 ? ? ? ? ? 112 ALA A H 4 ATOM 8560 H HA . ALA A 1 112 ? 5.076 -14.990 17.172 1.00 0.00 ? ? ? ? ? 112 ALA A HA 4 ATOM 8561 H HB1 . ALA A 1 112 ? 3.501 -16.359 18.708 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 4 ATOM 8562 H HB2 . ALA A 1 112 ? 3.516 -17.576 17.409 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 4 ATOM 8563 H HB3 . ALA A 1 112 ? 5.035 -17.112 18.212 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 4 ATOM 8564 N N . GLU A 1 113 ? 3.754 -17.032 14.927 1.00 0.00 ? ? ? ? ? 113 GLU A N 4 ATOM 8565 C CA . GLU A 1 113 ? 3.970 -17.634 13.622 1.00 0.00 ? ? ? ? ? 113 GLU A CA 4 ATOM 8566 C C . GLU A 1 113 ? 4.691 -16.651 12.697 1.00 0.00 ? ? ? ? ? 113 GLU A C 4 ATOM 8567 O O . GLU A 1 113 ? 5.735 -16.976 12.133 1.00 0.00 ? ? ? ? ? 113 GLU A O 4 ATOM 8568 C CB . GLU A 1 113 ? 2.649 -18.097 13.006 1.00 0.00 ? ? ? ? ? 113 GLU A CB 4 ATOM 8569 C CG . GLU A 1 113 ? 2.341 -19.544 13.395 1.00 0.00 ? ? ? ? ? 113 GLU A CG 4 ATOM 8570 C CD . GLU A 1 113 ? 1.018 -19.637 14.159 1.00 0.00 ? ? ? ? ? 113 GLU A CD 4 ATOM 8571 O OE1 . GLU A 1 113 ? 0.618 -18.600 14.730 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 4 ATOM 8572 O OE2 . GLU A 1 113 ? 0.436 -20.744 14.154 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 4 ATOM 8573 H H . GLU A 1 113 ? 2.902 -17.297 15.378 1.00 0.00 ? ? ? ? ? 113 GLU A H 4 ATOM 8574 H HA . GLU A 1 113 ? 4.603 -18.502 13.805 1.00 0.00 ? ? ? ? ? 113 GLU A HA 4 ATOM 8575 H HB2 . GLU A 1 113 ? 1.840 -17.447 13.340 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 4 ATOM 8576 H HB3 . GLU A 1 113 ? 2.699 -18.011 11.921 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 4 ATOM 8577 H HG2 . GLU A 1 113 ? 2.291 -20.163 12.499 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 4 ATOM 8578 H HG3 . GLU A 1 113 ? 3.149 -19.939 14.011 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 4 ATOM 8579 N N . LEU A 1 114 ? 4.107 -15.469 12.571 1.00 0.00 ? ? ? ? ? 114 LEU A N 4 ATOM 8580 C CA . LEU A 1 114 ? 4.680 -14.436 11.725 1.00 0.00 ? ? ? ? ? 114 LEU A CA 4 ATOM 8581 C C . LEU A 1 114 ? 6.086 -14.096 12.224 1.00 0.00 ? ? ? ? ? 114 LEU A C 4 ATOM 8582 O O . LEU A 1 114 ? 7.066 -14.279 11.504 1.00 0.00 ? ? ? ? ? 114 LEU A O 4 ATOM 8583 C CB . LEU A 1 114 ? 3.746 -13.227 11.646 1.00 0.00 ? ? ? ? ? 114 LEU A CB 4 ATOM 8584 C CG . LEU A 1 114 ? 2.437 -13.439 10.882 1.00 0.00 ? ? ? ? ? 114 LEU A CG 4 ATOM 8585 C CD1 . LEU A 1 114 ? 1.577 -12.175 10.908 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 4 ATOM 8586 C CD2 . LEU A 1 114 ? 2.707 -13.921 9.455 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 4 ATOM 8587 H H . LEU A 1 114 ? 3.258 -15.212 13.034 1.00 0.00 ? ? ? ? ? 114 LEU A H 4 ATOM 8588 H HA . LEU A 1 114 ? 4.761 -14.847 10.718 1.00 0.00 ? ? ? ? ? 114 LEU A HA 4 ATOM 8589 H HB2 . LEU A 1 114 ? 3.504 -12.913 12.662 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 4 ATOM 8590 H HB3 . LEU A 1 114 ? 4.287 -12.405 11.179 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 4 ATOM 8591 H HG . LEU A 1 114 ? 1.871 -14.224 11.385 1.00 0.00 ? ? ? ? ? 114 LEU A HG 4 ATOM 8592 H HD11 . LEU A 1 114 ? 1.981 -11.446 10.205 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 4 ATOM 8593 H HD12 . LEU A 1 114 ? 0.555 -12.425 10.623 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 4 ATOM 8594 H HD13 . LEU A 1 114 ? 1.581 -11.752 11.912 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 4 ATOM 8595 H HD21 . LEU A 1 114 ? 3.761 -13.779 9.217 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 4 ATOM 8596 H HD22 . LEU A 1 114 ? 2.456 -14.978 9.375 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 4 ATOM 8597 H HD23 . LEU A 1 114 ? 2.097 -13.348 8.757 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 4 ATOM 8598 N N . SER A 1 115 ? 6.140 -13.606 13.454 1.00 0.00 ? ? ? ? ? 115 SER A N 4 ATOM 8599 C CA . SER A 1 115 ? 7.409 -13.238 14.058 1.00 0.00 ? ? ? ? ? 115 SER A CA 4 ATOM 8600 C C . SER A 1 115 ? 8.435 -14.351 13.837 1.00 0.00 ? ? ? ? ? 115 SER A C 4 ATOM 8601 O O . SER A 1 115 ? 9.620 -14.079 13.650 1.00 0.00 ? ? ? ? ? 115 SER A O 4 ATOM 8602 C CB . SER A 1 115 ? 7.246 -12.956 15.553 1.00 0.00 ? ? ? ? ? 115 SER A CB 4 ATOM 8603 O OG . SER A 1 115 ? 7.338 -11.564 15.846 1.00 0.00 ? ? ? ? ? 115 SER A OG 4 ATOM 8604 H H . SER A 1 115 ? 5.338 -13.460 14.033 1.00 0.00 ? ? ? ? ? 115 SER A H 4 ATOM 8605 H HA . SER A 1 115 ? 7.718 -12.326 13.548 1.00 0.00 ? ? ? ? ? 115 SER A HA 4 ATOM 8606 H HB2 . SER A 1 115 ? 6.281 -13.334 15.890 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 4 ATOM 8607 H HB3 . SER A 1 115 ? 8.012 -13.495 16.110 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 4 ATOM 8608 H HG . SER A 1 115 ? 6.568 -11.284 16.420 1.00 0.00 ? ? ? ? ? 115 SER A HG 4 ATOM 8609 N N . GLN A 1 116 ? 7.943 -15.581 13.867 1.00 0.00 ? ? ? ? ? 116 GLN A N 4 ATOM 8610 C CA . GLN A 1 116 ? 8.803 -16.736 13.672 1.00 0.00 ? ? ? ? ? 116 GLN A CA 4 ATOM 8611 C C . GLN A 1 116 ? 9.236 -16.835 12.208 1.00 0.00 ? ? ? ? ? 116 GLN A C 4 ATOM 8612 O O . GLN A 1 116 ? 10.342 -17.284 11.913 1.00 0.00 ? ? ? ? ? 116 GLN A O 4 ATOM 8613 C CB . GLN A 1 116 ? 8.107 -18.020 14.126 1.00 0.00 ? ? ? ? ? 116 GLN A CB 4 ATOM 8614 C CG . GLN A 1 116 ? 7.595 -17.889 15.562 1.00 0.00 ? ? ? ? ? 116 GLN A CG 4 ATOM 8615 C CD . GLN A 1 116 ? 8.124 -19.026 16.439 1.00 0.00 ? ? ? ? ? 116 GLN A CD 4 ATOM 8616 O OE1 . GLN A 1 116 ? 8.499 -20.086 15.966 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 4 ATOM 8617 N NE2 . GLN A 1 116 ? 8.132 -18.748 17.739 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 4 ATOM 8618 H H . GLN A 1 116 ? 6.978 -15.794 14.020 1.00 0.00 ? ? ? ? ? 116 GLN A H 4 ATOM 8619 H HA . GLN A 1 116 ? 9.673 -16.559 14.304 1.00 0.00 ? ? ? ? ? 116 GLN A HA 4 ATOM 8620 H HB2 . GLN A 1 116 ? 7.274 -18.243 13.459 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 4 ATOM 8621 H HB3 . GLN A 1 116 ? 8.801 -18.858 14.059 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 4 ATOM 8622 H HG2 . GLN A 1 116 ? 7.907 -16.930 15.977 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 4 ATOM 8623 H HG3 . GLN A 1 116 ? 6.505 -17.898 15.566 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 4 ATOM 8624 H HE21 . GLN A 1 116 ? 7.810 -17.857 18.062 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 4 ATOM 8625 H HE22 . GLN A 1 116 ? 8.460 -19.428 18.394 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 4 ATOM 8626 N N . PHE A 1 117 ? 8.340 -16.408 11.330 1.00 0.00 ? ? ? ? ? 117 PHE A N 4 ATOM 8627 C CA . PHE A 1 117 ? 8.616 -16.443 9.903 1.00 0.00 ? ? ? ? ? 117 PHE A CA 4 ATOM 8628 C C . PHE A 1 117 ? 9.379 -15.193 9.461 1.00 0.00 ? ? ? ? ? 117 PHE A C 4 ATOM 8629 O O . PHE A 1 117 ? 10.104 -15.222 8.468 1.00 0.00 ? ? ? ? ? 117 PHE A O 4 ATOM 8630 C CB . PHE A 1 117 ? 7.264 -16.480 9.187 1.00 0.00 ? ? ? ? ? 117 PHE A CB 4 ATOM 8631 C CG . PHE A 1 117 ? 7.356 -16.284 7.673 1.00 0.00 ? ? ? ? ? 117 PHE A CG 4 ATOM 8632 C CD1 . PHE A 1 117 ? 6.586 -15.345 7.061 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 4 ATOM 8633 C CD2 . PHE A 1 117 ? 8.208 -17.048 6.939 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 4 ATOM 8634 C CE1 . PHE A 1 117 ? 6.672 -15.162 5.655 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 4 ATOM 8635 C CE2 . PHE A 1 117 ? 8.294 -16.866 5.533 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 4 ATOM 8636 C CZ . PHE A 1 117 ? 7.524 -15.927 4.921 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 4 ATOM 8637 H H . PHE A 1 117 ? 7.442 -16.045 11.578 1.00 0.00 ? ? ? ? ? 117 PHE A H 4 ATOM 8638 H HA . PHE A 1 117 ? 9.227 -17.326 9.713 1.00 0.00 ? ? ? ? ? 117 PHE A HA 4 ATOM 8639 H HB2 . PHE A 1 117 ? 6.783 -17.437 9.391 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 4 ATOM 8640 H HB3 . PHE A 1 117 ? 6.622 -15.705 9.605 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 4 ATOM 8641 H HD1 . PHE A 1 117 ? 5.903 -14.732 7.649 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 4 ATOM 8642 H HD2 . PHE A 1 117 ? 8.825 -17.801 7.429 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 4 ATOM 8643 H HE1 . PHE A 1 117 ? 6.055 -14.410 5.165 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 4 ATOM 8644 H HE2 . PHE A 1 117 ? 8.977 -17.479 4.945 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 4 ATOM 8645 H HZ . PHE A 1 117 ? 7.590 -15.787 3.842 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 4 ATOM 8646 N N . TRP A 1 118 ? 9.191 -14.124 10.222 1.00 0.00 ? ? ? ? ? 118 TRP A N 4 ATOM 8647 C CA . TRP A 1 118 ? 9.853 -12.866 9.921 1.00 0.00 ? ? ? ? ? 118 TRP A CA 4 ATOM 8648 C C . TRP A 1 118 ? 11.248 -12.905 10.547 1.00 0.00 ? ? ? ? ? 118 TRP A C 4 ATOM 8649 O O . TRP A 1 118 ? 12.148 -12.188 10.112 1.00 0.00 ? ? ? ? ? 118 TRP A O 4 ATOM 8650 C CB . TRP A 1 118 ? 9.016 -11.678 10.399 1.00 0.00 ? ? ? ? ? 118 TRP A CB 4 ATOM 8651 C CG . TRP A 1 118 ? 7.862 -11.313 9.463 1.00 0.00 ? ? ? ? ? 118 TRP A CG 4 ATOM 8652 C CD1 . TRP A 1 118 ? 6.546 -11.382 9.710 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 4 ATOM 8653 C CD2 . TRP A 1 118 ? 7.974 -10.817 8.113 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 4 ATOM 8654 N NE1 . TRP A 1 118 ? 5.805 -10.968 8.622 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 4 ATOM 8655 C CE2 . TRP A 1 118 ? 6.701 -10.613 7.620 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 4 ATOM 8656 C CE3 . TRP A 1 118 ? 9.113 -10.548 7.334 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 4 ATOM 8657 C CZ2 . TRP A 1 118 ? 6.447 -10.132 6.330 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 4 ATOM 8658 C CZ3 . TRP A 1 118 ? 8.842 -10.068 6.047 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 4 ATOM 8659 C CH2 . TRP A 1 118 ? 7.567 -9.858 5.536 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 4 ATOM 8660 H H . TRP A 1 118 ? 8.600 -14.109 11.028 1.00 0.00 ? ? ? ? ? 118 TRP A H 4 ATOM 8661 H HA . TRP A 1 118 ? 9.933 -12.782 8.837 1.00 0.00 ? ? ? ? ? 118 TRP A HA 4 ATOM 8662 H HB2 . TRP A 1 118 ? 8.612 -11.905 11.386 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 4 ATOM 8663 H HB3 . TRP A 1 118 ? 9.666 -10.811 10.513 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 4 ATOM 8664 H HD1 . TRP A 1 118 ? 6.116 -11.722 10.651 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 4 ATOM 8665 H HE1 . TRP A 1 118 ? 4.718 -10.926 8.559 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 4 ATOM 8666 H HE3 . TRP A 1 118 ? 10.128 -10.700 7.700 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 4 ATOM 8667 H HZ2 . TRP A 1 118 ? 5.431 -9.980 5.963 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 4 ATOM 8668 H HZ3 . TRP A 1 118 ? 9.690 -9.844 5.401 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 4 ATOM 8669 H HH2 . TRP A 1 118 ? 7.439 -9.481 4.521 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 4 ATOM 8670 N N . LYS A 1 119 ? 11.385 -13.749 11.559 1.00 0.00 ? ? ? ? ? 119 LYS A N 4 ATOM 8671 C CA . LYS A 1 119 ? 12.656 -13.890 12.249 1.00 0.00 ? ? ? ? ? 119 LYS A CA 4 ATOM 8672 C C . LYS A 1 119 ? 13.498 -14.956 11.545 1.00 0.00 ? ? ? ? ? 119 LYS A C 4 ATOM 8673 O O . LYS A 1 119 ? 14.726 -14.925 11.610 1.00 0.00 ? ? ? ? ? 119 LYS A O 4 ATOM 8674 C CB . LYS A 1 119 ? 12.429 -14.169 13.737 1.00 0.00 ? ? ? ? ? 119 LYS A CB 4 ATOM 8675 C CG . LYS A 1 119 ? 11.746 -15.522 13.943 1.00 0.00 ? ? ? ? ? 119 LYS A CG 4 ATOM 8676 C CD . LYS A 1 119 ? 12.771 -16.657 13.965 1.00 0.00 ? ? ? ? ? 119 LYS A CD 4 ATOM 8677 C CE . LYS A 1 119 ? 13.184 -16.996 15.399 1.00 0.00 ? ? ? ? ? 119 LYS A CE 4 ATOM 8678 N NZ . LYS A 1 119 ? 12.369 -18.115 15.921 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 4 ATOM 8679 H H . LYS A 1 119 ? 10.648 -14.329 11.907 1.00 0.00 ? ? ? ? ? 119 LYS A H 4 ATOM 8680 H HA . LYS A 1 119 ? 13.175 -12.935 12.176 1.00 0.00 ? ? ? ? ? 119 LYS A HA 4 ATOM 8681 H HB2 . LYS A 1 119 ? 13.384 -14.156 14.263 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 4 ATOM 8682 H HB3 . LYS A 1 119 ? 11.817 -13.378 14.169 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 4 ATOM 8683 H HG2 . LYS A 1 119 ? 11.188 -15.513 14.880 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 4 ATOM 8684 H HG3 . LYS A 1 119 ? 11.024 -15.694 13.145 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 4 ATOM 8685 H HD2 . LYS A 1 119 ? 12.351 -17.541 13.485 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 4 ATOM 8686 H HD3 . LYS A 1 119 ? 13.650 -16.369 13.388 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 4 ATOM 8687 H HE2 . LYS A 1 119 ? 14.240 -17.264 15.426 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 4 ATOM 8688 H HE3 . LYS A 1 119 ? 13.060 -16.120 16.035 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 4 ATOM 8689 H HZ1 . LYS A 1 119 ? 12.368 -18.089 16.921 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 4 ATOM 8690 H HZ2 . LYS A 1 119 ? 11.431 -18.031 15.585 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 4 ATOM 8691 H HZ3 . LYS A 1 119 ? 12.757 -18.983 15.612 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 4 ATOM 8692 N N . GLU A 1 120 ? 12.804 -15.875 10.889 1.00 0.00 ? ? ? ? ? 120 GLU A N 4 ATOM 8693 C CA . GLU A 1 120 ? 13.473 -16.948 10.174 1.00 0.00 ? ? ? ? ? 120 GLU A CA 4 ATOM 8694 C C . GLU A 1 120 ? 13.791 -16.514 8.742 1.00 0.00 ? ? ? ? ? 120 GLU A C 4 ATOM 8695 O O . GLU A 1 120 ? 14.840 -16.863 8.202 1.00 0.00 ? ? ? ? ? 120 GLU A O 4 ATOM 8696 C CB . GLU A 1 120 ? 12.628 -18.224 10.185 1.00 0.00 ? ? ? ? ? 120 GLU A CB 4 ATOM 8697 C CG . GLU A 1 120 ? 12.763 -18.959 11.520 1.00 0.00 ? ? ? ? ? 120 GLU A CG 4 ATOM 8698 C CD . GLU A 1 120 ? 13.064 -20.443 11.301 1.00 0.00 ? ? ? ? ? 120 GLU A CD 4 ATOM 8699 O OE1 . GLU A 1 120 ? 12.086 -21.221 11.265 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 4 ATOM 8700 O OE2 . GLU A 1 120 ? 14.265 -20.766 11.174 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 4 ATOM 8701 H H . GLU A 1 120 ? 11.805 -15.893 10.842 1.00 0.00 ? ? ? ? ? 120 GLU A H 4 ATOM 8702 H HA . GLU A 1 120 ? 14.398 -17.128 10.720 1.00 0.00 ? ? ? ? ? 120 GLU A HA 4 ATOM 8703 H HB2 . GLU A 1 120 ? 11.582 -17.973 10.007 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 4 ATOM 8704 H HB3 . GLU A 1 120 ? 12.941 -18.879 9.372 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 4 ATOM 8705 H HG2 . GLU A 1 120 ? 13.559 -18.506 12.110 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 4 ATOM 8706 H HG3 . GLU A 1 120 ? 11.841 -18.852 12.093 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 4 ATOM 8707 N N . VAL A 1 121 ? 12.866 -15.759 8.167 1.00 0.00 ? ? ? ? ? 121 VAL A N 4 ATOM 8708 C CA . VAL A 1 121 ? 13.035 -15.274 6.808 1.00 0.00 ? ? ? ? ? 121 VAL A CA 4 ATOM 8709 C C . VAL A 1 121 ? 14.157 -14.234 6.778 1.00 0.00 ? ? ? ? ? 121 VAL A C 4 ATOM 8710 O O . VAL A 1 121 ? 14.115 -13.249 7.514 1.00 0.00 ? ? ? ? ? 121 VAL A O 4 ATOM 8711 C CB . VAL A 1 121 ? 11.706 -14.735 6.275 1.00 0.00 ? ? ? ? ? 121 VAL A CB 4 ATOM 8712 C CG1 . VAL A 1 121 ? 11.298 -13.457 7.012 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 4 ATOM 8713 C CG2 . VAL A 1 121 ? 11.776 -14.499 4.765 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 4 ATOM 8714 H H . VAL A 1 121 ? 12.016 -15.480 8.612 1.00 0.00 ? ? ? ? ? 121 VAL A H 4 ATOM 8715 H HA . VAL A 1 121 ? 13.328 -16.122 6.189 1.00 0.00 ? ? ? ? ? 121 VAL A HA 4 ATOM 8716 H HB . VAL A 1 121 ? 10.941 -15.488 6.461 1.00 0.00 ? ? ? ? ? 121 VAL A HB 4 ATOM 8717 H HG11 . VAL A 1 121 ? 11.578 -13.539 8.062 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 4 ATOM 8718 H HG12 . VAL A 1 121 ? 11.806 -12.602 6.565 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 4 ATOM 8719 H HG13 . VAL A 1 121 ? 10.219 -13.321 6.933 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 4 ATOM 8720 H HG21 . VAL A 1 121 ? 10.857 -14.016 4.430 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 4 ATOM 8721 H HG22 . VAL A 1 121 ? 12.627 -13.858 4.536 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 4 ATOM 8722 H HG23 . VAL A 1 121 ? 11.892 -15.454 4.253 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 4 ATOM 8723 N N . PRO A 1 122 ? 15.160 -14.494 5.897 1.00 0.00 ? ? ? ? ? 122 PRO A N 4 ATOM 8724 C CA . PRO A 1 122 ? 16.291 -13.592 5.762 1.00 0.00 ? ? ? ? ? 122 PRO A CA 4 ATOM 8725 C C . PRO A 1 122 ? 15.896 -12.330 4.993 1.00 0.00 ? ? ? ? ? 122 PRO A C 4 ATOM 8726 O O . PRO A 1 122 ? 14.972 -12.356 4.181 1.00 0.00 ? ? ? ? ? 122 PRO A O 4 ATOM 8727 C CB . PRO A 1 122 ? 17.362 -14.407 5.056 1.00 0.00 ? ? ? ? ? 122 PRO A CB 4 ATOM 8728 C CG . PRO A 1 122 ? 16.637 -15.576 4.409 1.00 0.00 ? ? ? ? ? 122 PRO A CG 4 ATOM 8729 C CD . PRO A 1 122 ? 15.243 -15.650 5.009 1.00 0.00 ? ? ? ? ? 122 PRO A CD 4 ATOM 8730 H HA . PRO A 1 122 ? 16.595 -13.280 6.662 1.00 0.00 ? ? ? ? ? 122 PRO A HA 4 ATOM 8731 H HB2 . PRO A 1 122 ? 17.880 -13.807 4.308 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 4 ATOM 8732 H HB3 . PRO A 1 122 ? 18.115 -14.757 5.762 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 4 ATOM 8733 H HG2 . PRO A 1 122 ? 16.582 -15.441 3.329 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 4 ATOM 8734 H HG3 . PRO A 1 122 ? 17.179 -16.506 4.586 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 4 ATOM 8735 H HD2 . PRO A 1 122 ? 14.476 -15.611 4.235 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 4 ATOM 8736 H HD3 . PRO A 1 122 ? 15.096 -16.581 5.556 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 4 ATOM 8737 N N . ARG A 1 123 ? 16.616 -11.254 5.275 1.00 0.00 ? ? ? ? ? 123 ARG A N 4 ATOM 8738 C CA . ARG A 1 123 ? 16.353 -9.984 4.620 1.00 0.00 ? ? ? ? ? 123 ARG A CA 4 ATOM 8739 C C . ARG A 1 123 ? 16.461 -10.138 3.101 1.00 0.00 ? ? ? ? ? 123 ARG A C 4 ATOM 8740 O O . ARG A 1 123 ? 15.981 -9.288 2.352 1.00 0.00 ? ? ? ? ? 123 ARG A O 4 ATOM 8741 C CB . ARG A 1 123 ? 17.336 -8.909 5.088 1.00 0.00 ? ? ? ? ? 123 ARG A CB 4 ATOM 8742 C CG . ARG A 1 123 ? 18.750 -9.479 5.222 1.00 0.00 ? ? ? ? ? 123 ARG A CG 4 ATOM 8743 C CD . ARG A 1 123 ? 19.070 -9.812 6.681 1.00 0.00 ? ? ? ? ? 123 ARG A CD 4 ATOM 8744 N NE . ARG A 1 123 ? 20.117 -8.897 7.190 1.00 0.00 ? ? ? ? ? 123 ARG A NE 4 ATOM 8745 C CZ . ARG A 1 123 ? 21.388 -8.901 6.767 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 4 ATOM 8746 N NH1 . ARG A 1 123 ? 21.778 -9.772 5.826 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 4 ATOM 8747 N NH2 . ARG A 1 123 ? 22.270 -8.036 7.286 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 4 ATOM 8748 H H . ARG A 1 123 ? 17.367 -11.241 5.936 1.00 0.00 ? ? ? ? ? 123 ARG A H 4 ATOM 8749 H HA . ARG A 1 123 ? 15.338 -9.722 4.917 1.00 0.00 ? ? ? ? ? 123 ARG A HA 4 ATOM 8750 H HB2 . ARG A 1 123 ? 17.340 -8.081 4.378 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 4 ATOM 8751 H HB3 . ARG A 1 123 ? 17.010 -8.505 6.046 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 4 ATOM 8752 H HG2 . ARG A 1 123 ? 18.843 -10.377 4.612 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 4 ATOM 8753 H HG3 . ARG A 1 123 ? 19.474 -8.759 4.842 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 4 ATOM 8754 H HD2 . ARG A 1 123 ? 18.170 -9.722 7.289 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 4 ATOM 8755 H HD3 . ARG A 1 123 ? 19.408 -10.845 6.761 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 4 ATOM 8756 H HE . ARG A 1 123 ? 19.859 -8.235 7.894 1.00 0.00 ? ? ? ? ? 123 ARG A HE 4 ATOM 8757 H HH11 . ARG A 1 123 ? 21.121 -10.418 5.439 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 4 ATOM 8758 H HH12 . ARG A 1 123 ? 22.727 -9.775 5.510 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 4 ATOM 8759 H HH21 . ARG A 1 123 ? 21.979 -7.386 7.988 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 4 ATOM 8760 H HH22 . ARG A 1 123 ? 23.219 -8.039 6.970 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 4 ATOM 8761 N N . ASN A 1 124 ? 17.093 -11.228 2.692 1.00 0.00 ? ? ? ? ? 124 ASN A N 4 ATOM 8762 C CA . ASN A 1 124 ? 17.270 -11.503 1.277 1.00 0.00 ? ? ? ? ? 124 ASN A CA 4 ATOM 8763 C C . ASN A 1 124 ? 15.970 -12.076 0.707 1.00 0.00 ? ? ? ? ? 124 ASN A C 4 ATOM 8764 O O . ASN A 1 124 ? 15.742 -12.026 -0.500 1.00 0.00 ? ? ? ? ? 124 ASN A O 4 ATOM 8765 C CB . ASN A 1 124 ? 18.379 -12.532 1.050 1.00 0.00 ? ? ? ? ? 124 ASN A CB 4 ATOM 8766 C CG . ASN A 1 124 ? 19.491 -11.955 0.171 1.00 0.00 ? ? ? ? ? 124 ASN A CG 4 ATOM 8767 O OD1 . ASN A 1 124 ? 19.505 -10.783 -0.167 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 4 ATOM 8768 N ND2 . ASN A 1 124 ? 20.419 -12.841 -0.178 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 4 ATOM 8769 H H . ASN A 1 124 ? 17.480 -11.914 3.308 1.00 0.00 ? ? ? ? ? 124 ASN A H 4 ATOM 8770 H HA . ASN A 1 124 ? 17.535 -10.546 0.829 1.00 0.00 ? ? ? ? ? 124 ASN A HA 4 ATOM 8771 H HB2 . ASN A 1 124 ? 18.793 -12.843 2.009 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 4 ATOM 8772 H HB3 . ASN A 1 124 ? 17.963 -13.423 0.579 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 4 ATOM 8773 H HD21 . ASN A 1 124 ? 20.349 -13.789 0.135 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 4 ATOM 8774 H HD22 . ASN A 1 124 ? 21.188 -12.560 -0.752 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 4 ATOM 8775 N N . LYS A 1 125 ? 15.152 -12.607 1.604 1.00 0.00 ? ? ? ? ? 125 LYS A N 4 ATOM 8776 C CA . LYS A 1 125 ? 13.882 -13.189 1.206 1.00 0.00 ? ? ? ? ? 125 LYS A CA 4 ATOM 8777 C C . LYS A 1 125 ? 12.749 -12.226 1.568 1.00 0.00 ? ? ? ? ? 125 LYS A C 4 ATOM 8778 O O . LYS A 1 125 ? 11.615 -12.402 1.125 1.00 0.00 ? ? ? ? ? 125 LYS A O 4 ATOM 8779 C CB . LYS A 1 125 ? 13.719 -14.585 1.810 1.00 0.00 ? ? ? ? ? 125 LYS A CB 4 ATOM 8780 C CG . LYS A 1 125 ? 14.966 -15.437 1.567 1.00 0.00 ? ? ? ? ? 125 LYS A CG 4 ATOM 8781 C CD . LYS A 1 125 ? 14.888 -16.152 0.217 1.00 0.00 ? ? ? ? ? 125 LYS A CD 4 ATOM 8782 C CE . LYS A 1 125 ? 15.518 -17.544 0.296 1.00 0.00 ? ? ? ? ? 125 LYS A CE 4 ATOM 8783 N NZ . LYS A 1 125 ? 15.451 -18.218 -1.020 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 4 ATOM 8784 H H . LYS A 1 125 ? 15.345 -12.644 2.584 1.00 0.00 ? ? ? ? ? 125 LYS A H 4 ATOM 8785 H HA . LYS A 1 125 ? 13.901 -13.307 0.122 1.00 0.00 ? ? ? ? ? 125 LYS A HA 4 ATOM 8786 H HB2 . LYS A 1 125 ? 13.533 -14.503 2.881 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 4 ATOM 8787 H HB3 . LYS A 1 125 ? 12.849 -15.075 1.373 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 4 ATOM 8788 H HG2 . LYS A 1 125 ? 15.854 -14.805 1.597 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 4 ATOM 8789 H HG3 . LYS A 1 125 ? 15.071 -16.171 2.366 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 4 ATOM 8790 H HD2 . LYS A 1 125 ? 13.846 -16.237 -0.094 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 4 ATOM 8791 H HD3 . LYS A 1 125 ? 15.399 -15.560 -0.543 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 4 ATOM 8792 H HE2 . LYS A 1 125 ? 16.556 -17.462 0.617 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 4 ATOM 8793 H HE3 . LYS A 1 125 ? 14.999 -18.142 1.045 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 4 ATOM 8794 H HZ1 . LYS A 1 125 ? 15.988 -17.701 -1.687 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 4 ATOM 8795 H HZ2 . LYS A 1 125 ? 15.822 -19.144 -0.939 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 4 ATOM 8796 H HZ3 . LYS A 1 125 ? 14.499 -18.266 -1.322 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 4 ATOM 8797 N N . VAL A 1 126 ? 13.096 -11.230 2.369 1.00 0.00 ? ? ? ? ? 126 VAL A N 4 ATOM 8798 C CA . VAL A 1 126 ? 12.123 -10.239 2.796 1.00 0.00 ? ? ? ? ? 126 VAL A CA 4 ATOM 8799 C C . VAL A 1 126 ? 11.908 -9.224 1.671 1.00 0.00 ? ? ? ? ? 126 VAL A C 4 ATOM 8800 O O . VAL A 1 126 ? 12.757 -8.365 1.435 1.00 0.00 ? ? ? ? ? 126 VAL A O 4 ATOM 8801 C CB . VAL A 1 126 ? 12.574 -9.592 4.107 1.00 0.00 ? ? ? ? ? 126 VAL A CB 4 ATOM 8802 C CG1 . VAL A 1 126 ? 11.797 -8.303 4.378 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 4 ATOM 8803 C CG2 . VAL A 1 126 ? 12.440 -10.570 5.275 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 4 ATOM 8804 H H . VAL A 1 126 ? 14.021 -11.094 2.724 1.00 0.00 ? ? ? ? ? 126 VAL A H 4 ATOM 8805 H HA . VAL A 1 126 ? 11.183 -10.760 2.982 1.00 0.00 ? ? ? ? ? 126 VAL A HA 4 ATOM 8806 H HB . VAL A 1 126 ? 13.628 -9.333 4.007 1.00 0.00 ? ? ? ? ? 126 VAL A HB 4 ATOM 8807 H HG11 . VAL A 1 126 ? 12.427 -7.443 4.149 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 4 ATOM 8808 H HG12 . VAL A 1 126 ? 10.905 -8.277 3.752 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 4 ATOM 8809 H HG13 . VAL A 1 126 ? 11.504 -8.269 5.428 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 4 ATOM 8810 H HG21 . VAL A 1 126 ? 11.990 -11.498 4.923 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 4 ATOM 8811 H HG22 . VAL A 1 126 ? 13.427 -10.780 5.689 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 4 ATOM 8812 H HG23 . VAL A 1 126 ? 11.809 -10.130 6.047 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 4 ATOM 8813 N N . MET A 1 127 ? 10.769 -9.356 1.007 1.00 0.00 ? ? ? ? ? 127 MET A N 4 ATOM 8814 C CA . MET A 1 127 ? 10.433 -8.461 -0.087 1.00 0.00 ? ? ? ? ? 127 MET A CA 4 ATOM 8815 C C . MET A 1 127 ? 9.886 -7.133 0.440 1.00 0.00 ? ? ? ? ? 127 MET A C 4 ATOM 8816 O O . MET A 1 127 ? 8.726 -7.050 0.839 1.00 0.00 ? ? ? ? ? 127 MET A O 4 ATOM 8817 C CB . MET A 1 127 ? 9.387 -9.124 -0.986 1.00 0.00 ? ? ? ? ? 127 MET A CB 4 ATOM 8818 C CG . MET A 1 127 ? 9.325 -8.439 -2.352 1.00 0.00 ? ? ? ? ? 127 MET A CG 4 ATOM 8819 S SD . MET A 1 127 ? 7.824 -8.903 -3.200 1.00 0.00 ? ? ? ? ? 127 MET A SD 4 ATOM 8820 C CE . MET A 1 127 ? 6.667 -7.798 -2.410 1.00 0.00 ? ? ? ? ? 127 MET A CE 4 ATOM 8821 H H . MET A 1 127 ? 10.085 -10.057 1.205 1.00 0.00 ? ? ? ? ? 127 MET A H 4 ATOM 8822 H HA . MET A 1 127 ? 11.366 -8.291 -0.624 1.00 0.00 ? ? ? ? ? 127 MET A HA 4 ATOM 8823 H HB2 . MET A 1 127 ? 9.628 -10.179 -1.114 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 4 ATOM 8824 H HB3 . MET A 1 127 ? 8.409 -9.077 -0.507 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 4 ATOM 8825 H HG2 . MET A 1 127 ? 9.362 -7.357 -2.228 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 4 ATOM 8826 H HG3 . MET A 1 127 ? 10.192 -8.721 -2.949 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 4 ATOM 8827 H HE1 . MET A 1 127 ? 6.177 -7.184 -3.166 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 4 ATOM 8828 H HE2 . MET A 1 127 ? 5.918 -8.380 -1.873 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 4 ATOM 8829 H HE3 . MET A 1 127 ? 7.199 -7.155 -1.709 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 4 ATOM 8830 N N . GLU A 1 128 ? 10.748 -6.126 0.423 1.00 0.00 ? ? ? ? ? 128 GLU A N 4 ATOM 8831 C CA . GLU A 1 128 ? 10.365 -4.806 0.894 1.00 0.00 ? ? ? ? ? 128 GLU A CA 4 ATOM 8832 C C . GLU A 1 128 ? 10.048 -3.891 -0.291 1.00 0.00 ? ? ? ? ? 128 GLU A C 4 ATOM 8833 O O . GLU A 1 128 ? 10.856 -3.756 -1.209 1.00 0.00 ? ? ? ? ? 128 GLU A O 4 ATOM 8834 C CB . GLU A 1 128 ? 11.459 -4.201 1.776 1.00 0.00 ? ? ? ? ? 128 GLU A CB 4 ATOM 8835 C CG . GLU A 1 128 ? 11.673 -5.041 3.037 1.00 0.00 ? ? ? ? ? 128 GLU A CG 4 ATOM 8836 C CD . GLU A 1 128 ? 12.840 -4.499 3.865 1.00 0.00 ? ? ? ? ? 128 GLU A CD 4 ATOM 8837 O OE1 . GLU A 1 128 ? 13.973 -4.530 3.338 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 4 ATOM 8838 O OE2 . GLU A 1 128 ? 12.573 -4.067 5.007 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 4 ATOM 8839 H H . GLU A 1 128 ? 11.690 -6.202 0.096 1.00 0.00 ? ? ? ? ? 128 GLU A H 4 ATOM 8840 H HA . GLU A 1 128 ? 9.468 -4.961 1.493 1.00 0.00 ? ? ? ? ? 128 GLU A HA 4 ATOM 8841 H HB2 . GLU A 1 128 ? 12.391 -4.138 1.215 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 4 ATOM 8842 H HB3 . GLU A 1 128 ? 11.185 -3.183 2.055 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 4 ATOM 8843 H HG2 . GLU A 1 128 ? 10.764 -5.038 3.639 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 4 ATOM 8844 H HG3 . GLU A 1 128 ? 11.869 -6.076 2.760 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 4 ATOM 8845 N N . HIS A 1 129 ? 8.871 -3.287 -0.232 1.00 0.00 ? ? ? ? ? 129 HIS A N 4 ATOM 8846 C CA . HIS A 1 129 ? 8.437 -2.388 -1.288 1.00 0.00 ? ? ? ? ? 129 HIS A CA 4 ATOM 8847 C C . HIS A 1 129 ? 7.993 -1.057 -0.680 1.00 0.00 ? ? ? ? ? 129 HIS A C 4 ATOM 8848 O O . HIS A 1 129 ? 6.977 -0.994 0.010 1.00 0.00 ? ? ? ? ? 129 HIS A O 4 ATOM 8849 C CB . HIS A 1 129 ? 7.349 -3.041 -2.144 1.00 0.00 ? ? ? ? ? 129 HIS A CB 4 ATOM 8850 C CG . HIS A 1 129 ? 6.908 -2.203 -3.320 1.00 0.00 ? ? ? ? ? 129 HIS A CG 4 ATOM 8851 N ND1 . HIS A 1 129 ? 7.622 -2.136 -4.503 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 4 ATOM 8852 C CD2 . HIS A 1 129 ? 5.817 -1.400 -3.482 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 4 ATOM 8853 C CE1 . HIS A 1 129 ? 6.982 -1.325 -5.333 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 4 ATOM 8854 N NE2 . HIS A 1 129 ? 5.864 -0.870 -4.698 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 4 ATOM 8855 H H . HIS A 1 129 ? 8.220 -3.402 0.518 1.00 0.00 ? ? ? ? ? 129 HIS A H 4 ATOM 8856 H HA . HIS A 1 129 ? 9.303 -2.216 -1.927 1.00 0.00 ? ? ? ? ? 129 HIS A HA 4 ATOM 8857 H HB2 . HIS A 1 129 ? 7.717 -3.999 -2.511 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 4 ATOM 8858 H HB3 . HIS A 1 129 ? 6.484 -3.251 -1.515 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 4 ATOM 8859 H HD1 . HIS A 1 129 ? 8.477 -2.618 -4.699 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 4 ATOM 8860 H HD2 . HIS A 1 129 ? 5.040 -1.224 -2.739 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 4 ATOM 8861 H HE1 . HIS A 1 129 ? 7.295 -1.068 -6.345 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 4 ATOM 8862 N N . ARG A 1 130 ? 8.777 -0.025 -0.957 1.00 0.00 ? ? ? ? ? 130 ARG A N 4 ATOM 8863 C CA . ARG A 1 130 ? 8.477 1.301 -0.446 1.00 0.00 ? ? ? ? ? 130 ARG A CA 4 ATOM 8864 C C . ARG A 1 130 ? 7.435 1.988 -1.331 1.00 0.00 ? ? ? ? ? 130 ARG A C 4 ATOM 8865 O O . ARG A 1 130 ? 7.471 1.858 -2.553 1.00 0.00 ? ? ? ? ? 130 ARG A O 4 ATOM 8866 C CB . ARG A 1 130 ? 9.738 2.167 -0.388 1.00 0.00 ? ? ? ? ? 130 ARG A CB 4 ATOM 8867 C CG . ARG A 1 130 ? 10.308 2.211 1.031 1.00 0.00 ? ? ? ? ? 130 ARG A CG 4 ATOM 8868 C CD . ARG A 1 130 ? 11.504 1.267 1.171 1.00 0.00 ? ? ? ? ? 130 ARG A CD 4 ATOM 8869 N NE . ARG A 1 130 ? 12.741 2.047 1.396 1.00 0.00 ? ? ? ? ? 130 ARG A NE 4 ATOM 8870 C CZ . ARG A 1 130 ? 13.957 1.502 1.542 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 4 ATOM 8871 N NH1 . ARG A 1 130 ? 14.105 0.172 1.488 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 4 ATOM 8872 N NH2 . ARG A 1 130 ? 15.023 2.288 1.742 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 4 ATOM 8873 H H . ARG A 1 130 ? 9.602 -0.085 -1.519 1.00 0.00 ? ? ? ? ? 130 ARG A H 4 ATOM 8874 H HA . ARG A 1 130 ? 8.089 1.132 0.558 1.00 0.00 ? ? ? ? ? 130 ARG A HA 4 ATOM 8875 H HB2 . ARG A 1 130 ? 10.487 1.770 -1.073 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 4 ATOM 8876 H HB3 . ARG A 1 130 ? 9.505 3.178 -0.722 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 4 ATOM 8877 H HG2 . ARG A 1 130 ? 10.614 3.229 1.272 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 4 ATOM 8878 H HG3 . ARG A 1 130 ? 9.534 1.932 1.746 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 4 ATOM 8879 H HD2 . ARG A 1 130 ? 11.341 0.581 2.002 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 4 ATOM 8880 H HD3 . ARG A 1 130 ? 11.606 0.660 0.272 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 4 ATOM 8881 H HE . ARG A 1 130 ? 12.665 3.043 1.442 1.00 0.00 ? ? ? ? ? 130 ARG A HE 4 ATOM 8882 H HH11 . ARG A 1 130 ? 13.309 -0.415 1.338 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 4 ATOM 8883 H HH12 . ARG A 1 130 ? 15.013 -0.235 1.597 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 4 ATOM 8884 H HH21 . ARG A 1 130 ? 14.912 3.281 1.783 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 4 ATOM 8885 H HH22 . ARG A 1 130 ? 15.931 1.882 1.851 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 4 ATOM 8886 N N . LEU A 1 131 ? 6.532 2.705 -0.678 1.00 0.00 ? ? ? ? ? 131 LEU A N 4 ATOM 8887 C CA . LEU A 1 131 ? 5.481 3.413 -1.390 1.00 0.00 ? ? ? ? ? 131 LEU A CA 4 ATOM 8888 C C . LEU A 1 131 ? 5.649 4.918 -1.174 1.00 0.00 ? ? ? ? ? 131 LEU A C 4 ATOM 8889 O O . LEU A 1 131 ? 6.099 5.350 -0.113 1.00 0.00 ? ? ? ? ? 131 LEU A O 4 ATOM 8890 C CB . LEU A 1 131 ? 4.106 2.882 -0.982 1.00 0.00 ? ? ? ? ? 131 LEU A CB 4 ATOM 8891 C CG . LEU A 1 131 ? 3.332 2.123 -2.061 1.00 0.00 ? ? ? ? ? 131 LEU A CG 4 ATOM 8892 C CD1 . LEU A 1 131 ? 2.396 1.085 -1.438 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 4 ATOM 8893 C CD2 . LEU A 1 131 ? 2.583 3.090 -2.981 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 4 ATOM 8894 H H . LEU A 1 131 ? 6.510 2.806 0.316 1.00 0.00 ? ? ? ? ? 131 LEU A H 4 ATOM 8895 H HA . LEU A 1 131 ? 5.606 3.200 -2.452 1.00 0.00 ? ? ? ? ? 131 LEU A HA 4 ATOM 8896 H HB2 . LEU A 1 131 ? 4.233 2.224 -0.123 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 4 ATOM 8897 H HB3 . LEU A 1 131 ? 3.498 3.724 -0.650 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 4 ATOM 8898 H HG . LEU A 1 131 ? 4.048 1.581 -2.678 1.00 0.00 ? ? ? ? ? 131 LEU A HG 4 ATOM 8899 H HD11 . LEU A 1 131 ? 2.855 0.099 -1.502 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 4 ATOM 8900 H HD12 . LEU A 1 131 ? 2.220 1.337 -0.392 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 4 ATOM 8901 H HD13 . LEU A 1 131 ? 1.448 1.081 -1.975 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 4 ATOM 8902 H HD21 . LEU A 1 131 ? 1.553 3.193 -2.639 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 4 ATOM 8903 H HD22 . LEU A 1 131 ? 3.072 4.064 -2.960 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 4 ATOM 8904 H HD23 . LEU A 1 131 ? 2.591 2.702 -4.000 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 4 ATOM 8905 N N . ARG A 1 132 ? 5.280 5.676 -2.196 1.00 0.00 ? ? ? ? ? 132 ARG A N 4 ATOM 8906 C CA . ARG A 1 132 ? 5.383 7.123 -2.131 1.00 0.00 ? ? ? ? ? 132 ARG A CA 4 ATOM 8907 C C . ARG A 1 132 ? 4.038 7.735 -1.737 1.00 0.00 ? ? ? ? ? 132 ARG A C 4 ATOM 8908 O O . ARG A 1 132 ? 3.002 7.078 -1.829 1.00 0.00 ? ? ? ? ? 132 ARG A O 4 ATOM 8909 C CB . ARG A 1 132 ? 5.826 7.705 -3.475 1.00 0.00 ? ? ? ? ? 132 ARG A CB 4 ATOM 8910 C CG . ARG A 1 132 ? 7.044 6.957 -4.021 1.00 0.00 ? ? ? ? ? 132 ARG A CG 4 ATOM 8911 C CD . ARG A 1 132 ? 8.345 7.587 -3.520 1.00 0.00 ? ? ? ? ? 132 ARG A CD 4 ATOM 8912 N NE . ARG A 1 132 ? 8.823 8.599 -4.487 1.00 0.00 ? ? ? ? ? 132 ARG A NE 4 ATOM 8913 C CZ . ARG A 1 132 ? 9.682 9.582 -4.184 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 4 ATOM 8914 N NH1 . ARG A 1 132 ? 10.161 9.692 -2.937 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 4 ATOM 8915 N NH2 . ARG A 1 132 ? 10.061 10.456 -5.126 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 4 ATOM 8916 H H . ARG A 1 132 ? 4.915 5.316 -3.055 1.00 0.00 ? ? ? ? ? 132 ARG A H 4 ATOM 8917 H HA . ARG A 1 132 ? 6.139 7.314 -1.369 1.00 0.00 ? ? ? ? ? 132 ARG A HA 4 ATOM 8918 H HB2 . ARG A 1 132 ? 5.006 7.643 -4.190 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 4 ATOM 8919 H HB3 . ARG A 1 132 ? 6.067 8.761 -3.357 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 4 ATOM 8920 H HG2 . ARG A 1 132 ? 7.001 5.912 -3.716 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 4 ATOM 8921 H HG3 . ARG A 1 132 ? 7.025 6.972 -5.111 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 4 ATOM 8922 H HD2 . ARG A 1 132 ? 8.182 8.051 -2.546 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 4 ATOM 8923 H HD3 . ARG A 1 132 ? 9.103 6.816 -3.383 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 4 ATOM 8924 H HE . ARG A 1 132 ? 8.485 8.546 -5.427 1.00 0.00 ? ? ? ? ? 132 ARG A HE 4 ATOM 8925 H HH11 . ARG A 1 132 ? 9.878 9.040 -2.234 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 4 ATOM 8926 H HH12 . ARG A 1 132 ? 10.802 10.426 -2.711 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 4 ATOM 8927 H HH21 . ARG A 1 132 ? 9.703 10.374 -6.057 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 4 ATOM 8928 H HH22 . ARG A 1 132 ? 10.701 11.190 -4.900 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 4 ATOM 8929 N N . CYS A 1 133 ? 4.096 8.987 -1.306 1.00 0.00 ? ? ? ? ? 133 CYS A N 4 ATOM 8930 C CA . CYS A 1 133 ? 2.895 9.694 -0.897 1.00 0.00 ? ? ? ? ? 133 CYS A CA 4 ATOM 8931 C C . CYS A 1 133 ? 2.725 10.915 -1.804 1.00 0.00 ? ? ? ? ? 133 CYS A C 4 ATOM 8932 O O . CYS A 1 133 ? 3.545 11.832 -1.777 1.00 0.00 ? ? ? ? ? 133 CYS A O 4 ATOM 8933 C CB . CYS A 1 133 ? 2.942 10.083 0.582 1.00 0.00 ? ? ? ? ? 133 CYS A CB 4 ATOM 8934 S SG . CYS A 1 133 ? 2.806 8.588 1.627 1.00 0.00 ? ? ? ? ? 133 CYS A SG 4 ATOM 8935 H H . CYS A 1 133 ? 4.943 9.514 -1.234 1.00 0.00 ? ? ? ? ? 133 CYS A H 4 ATOM 8936 H HA . CYS A 1 133 ? 2.064 9.000 -1.024 1.00 0.00 ? ? ? ? ? 133 CYS A HA 4 ATOM 8937 H HB2 . CYS A 1 133 ? 3.874 10.605 0.799 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 4 ATOM 8938 H HB3 . CYS A 1 133 ? 2.130 10.773 0.811 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 4 ATOM 8939 H HG . CYS A 1 133 ? 2.424 7.770 0.650 1.00 0.00 ? ? ? ? ? 133 CYS A HG 4 ATOM 8940 N N . HIS A 1 134 ? 1.655 10.889 -2.585 1.00 0.00 ? ? ? ? ? 134 HIS A N 4 ATOM 8941 C CA . HIS A 1 134 ? 1.367 11.982 -3.497 1.00 0.00 ? ? ? ? ? 134 HIS A CA 4 ATOM 8942 C C . HIS A 1 134 ? 0.402 12.965 -2.832 1.00 0.00 ? ? ? ? ? 134 HIS A C 4 ATOM 8943 O O . HIS A 1 134 ? -0.800 12.715 -2.770 1.00 0.00 ? ? ? ? ? 134 HIS A O 4 ATOM 8944 C CB . HIS A 1 134 ? 0.845 11.451 -4.834 1.00 0.00 ? ? ? ? ? 134 HIS A CB 4 ATOM 8945 C CG . HIS A 1 134 ? 1.483 12.093 -6.042 1.00 0.00 ? ? ? ? ? 134 HIS A CG 4 ATOM 8946 N ND1 . HIS A 1 134 ? 1.764 13.447 -6.111 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 4 ATOM 8947 C CD2 . HIS A 1 134 ? 1.893 11.555 -7.226 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 4 ATOM 8948 C CE1 . HIS A 1 134 ? 2.317 13.700 -7.288 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 4 ATOM 8949 N NE2 . HIS A 1 134 ? 2.395 12.526 -7.978 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 4 ATOM 8950 H H . HIS A 1 134 ? 0.993 10.140 -2.600 1.00 0.00 ? ? ? ? ? 134 HIS A H 4 ATOM 8951 H HA . HIS A 1 134 ? 2.314 12.488 -3.688 1.00 0.00 ? ? ? ? ? 134 HIS A HA 4 ATOM 8952 H HB2 . HIS A 1 134 ? 1.012 10.375 -4.876 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 4 ATOM 8953 H HB3 . HIS A 1 134 ? -0.233 11.607 -4.879 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 4 ATOM 8954 H HD1 . HIS A 1 134 ? 1.581 14.120 -5.394 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 4 ATOM 8955 H HD2 . HIS A 1 134 ? 1.819 10.504 -7.507 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 4 ATOM 8956 H HE1 . HIS A 1 134 ? 2.650 14.675 -7.642 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 4 ATOM 8957 N N . THR A 1 135 ? 0.966 14.064 -2.351 1.00 0.00 ? ? ? ? ? 135 THR A N 4 ATOM 8958 C CA . THR A 1 135 ? 0.170 15.086 -1.693 1.00 0.00 ? ? ? ? ? 135 THR A CA 4 ATOM 8959 C C . THR A 1 135 ? 0.658 16.480 -2.092 1.00 0.00 ? ? ? ? ? 135 THR A C 4 ATOM 8960 O O . THR A 1 135 ? 1.685 16.617 -2.755 1.00 0.00 ? ? ? ? ? 135 THR A O 4 ATOM 8961 C CB . THR A 1 135 ? 0.227 14.831 -0.185 1.00 0.00 ? ? ? ? ? 135 THR A CB 4 ATOM 8962 O OG1 . THR A 1 135 ? -0.231 16.052 0.391 1.00 0.00 ? ? ? ? ? 135 THR A OG1 4 ATOM 8963 C CG2 . THR A 1 135 ? 1.660 14.690 0.331 1.00 0.00 ? ? ? ? ? 135 THR A CG2 4 ATOM 8964 H H . THR A 1 135 ? 1.945 14.260 -2.406 1.00 0.00 ? ? ? ? ? 135 THR A H 4 ATOM 8965 H HA . THR A 1 135 ? -0.859 14.996 -2.039 1.00 0.00 ? ? ? ? ? 135 THR A HA 4 ATOM 8966 H HB . THR A 1 135 ? -0.372 13.962 0.085 1.00 0.00 ? ? ? ? ? 135 THR A HB 4 ATOM 8967 H HG1 . THR A 1 135 ? 0.492 16.741 0.351 1.00 0.00 ? ? ? ? ? 135 THR A HG1 4 ATOM 8968 H HG21 . THR A 1 135 ? 2.219 15.598 0.106 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 4 ATOM 8969 H HG22 . THR A 1 135 ? 1.644 14.532 1.410 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 4 ATOM 8970 H HG23 . THR A 1 135 ? 2.139 13.839 -0.153 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 4 ATOM 8971 N N . VAL A 1 136 ? -0.102 17.481 -1.672 1.00 0.00 ? ? ? ? ? 136 VAL A N 4 ATOM 8972 C CA . VAL A 1 136 ? 0.239 18.860 -1.977 1.00 0.00 ? ? ? ? ? 136 VAL A CA 4 ATOM 8973 C C . VAL A 1 136 ? 1.583 19.203 -1.331 1.00 0.00 ? ? ? ? ? 136 VAL A C 4 ATOM 8974 O O . VAL A 1 136 ? 2.223 18.343 -0.728 1.00 0.00 ? ? ? ? ? 136 VAL A O 4 ATOM 8975 C CB . VAL A 1 136 ? -0.892 19.790 -1.533 1.00 0.00 ? ? ? ? ? 136 VAL A CB 4 ATOM 8976 C CG1 . VAL A 1 136 ? -2.193 19.461 -2.268 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 4 ATOM 8977 C CG2 . VAL A 1 136 ? -1.088 19.729 -0.017 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 4 ATOM 8978 H H . VAL A 1 136 ? -0.936 17.362 -1.133 1.00 0.00 ? ? ? ? ? 136 VAL A H 4 ATOM 8979 H HA . VAL A 1 136 ? 0.339 18.942 -3.059 1.00 0.00 ? ? ? ? ? 136 VAL A HA 4 ATOM 8980 H HB . VAL A 1 136 ? -0.609 20.810 -1.793 1.00 0.00 ? ? ? ? ? 136 VAL A HB 4 ATOM 8981 H HG11 . VAL A 1 136 ? -2.730 18.684 -1.724 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 4 ATOM 8982 H HG12 . VAL A 1 136 ? -2.812 20.356 -2.329 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 4 ATOM 8983 H HG13 . VAL A 1 136 ? -1.963 19.108 -3.273 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 4 ATOM 8984 H HG21 . VAL A 1 136 ? -0.365 19.037 0.416 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 4 ATOM 8985 H HG22 . VAL A 1 136 ? -0.939 20.722 0.409 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 4 ATOM 8986 H HG23 . VAL A 1 136 ? -2.098 19.386 0.206 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 4 ATOM 8987 N N . GLU A 1 137 ? 1.972 20.461 -1.481 1.00 0.00 ? ? ? ? ? 137 GLU A N 4 ATOM 8988 C CA . GLU A 1 137 ? 3.228 20.928 -0.920 1.00 0.00 ? ? ? ? ? 137 GLU A CA 4 ATOM 8989 C C . GLU A 1 137 ? 4.408 20.311 -1.674 1.00 0.00 ? ? ? ? ? 137 GLU A C 4 ATOM 8990 O O . GLU A 1 137 ? 5.077 20.991 -2.450 1.00 0.00 ? ? ? ? ? 137 GLU A O 4 ATOM 8991 C CB . GLU A 1 137 ? 3.311 20.616 0.576 1.00 0.00 ? ? ? ? ? 137 GLU A CB 4 ATOM 8992 C CG . GLU A 1 137 ? 3.176 21.891 1.410 1.00 0.00 ? ? ? ? ? 137 GLU A CG 4 ATOM 8993 C CD . GLU A 1 137 ? 4.416 22.775 1.264 1.00 0.00 ? ? ? ? ? 137 GLU A CD 4 ATOM 8994 O OE1 . GLU A 1 137 ? 4.608 23.305 0.149 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 4 ATOM 8995 O OE2 . GLU A 1 137 ? 5.145 22.901 2.272 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 4 ATOM 8996 H H . GLU A 1 137 ? 1.445 21.154 -1.973 1.00 0.00 ? ? ? ? ? 137 GLU A H 4 ATOM 8997 H HA . GLU A 1 137 ? 3.224 22.009 -1.060 1.00 0.00 ? ? ? ? ? 137 GLU A HA 4 ATOM 8998 H HB2 . GLU A 1 137 ? 2.523 19.914 0.848 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 4 ATOM 8999 H HB3 . GLU A 1 137 ? 4.261 20.130 0.798 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 4 ATOM 9000 H HG2 . GLU A 1 137 ? 2.292 22.445 1.094 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 4 ATOM 9001 H HG3 . GLU A 1 137 ? 3.031 21.631 2.458 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 4 ATOM 9002 N N . SER A 1 138 ? 4.627 19.029 -1.420 1.00 0.00 ? ? ? ? ? 138 SER A N 4 ATOM 9003 C CA . SER A 1 138 ? 5.714 18.313 -2.065 1.00 0.00 ? ? ? ? ? 138 SER A CA 4 ATOM 9004 C C . SER A 1 138 ? 7.057 18.928 -1.664 1.00 0.00 ? ? ? ? ? 138 SER A C 4 ATOM 9005 O O . SER A 1 138 ? 7.097 19.999 -1.060 1.00 0.00 ? ? ? ? ? 138 SER A O 4 ATOM 9006 C CB . SER A 1 138 ? 5.557 18.329 -3.587 1.00 0.00 ? ? ? ? ? 138 SER A CB 4 ATOM 9007 O OG . SER A 1 138 ? 4.386 17.636 -4.010 1.00 0.00 ? ? ? ? ? 138 SER A OG 4 ATOM 9008 H H . SER A 1 138 ? 4.078 18.483 -0.787 1.00 0.00 ? ? ? ? ? 138 SER A H 4 ATOM 9009 H HA . SER A 1 138 ? 5.639 17.288 -1.704 1.00 0.00 ? ? ? ? ? 138 SER A HA 4 ATOM 9010 H HB2 . SER A 1 138 ? 5.514 19.361 -3.936 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 4 ATOM 9011 H HB3 . SER A 1 138 ? 6.434 17.873 -4.047 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 4 ATOM 9012 H HG . SER A 1 138 ? 3.821 17.405 -3.219 1.00 0.00 ? ? ? ? ? 138 SER A HG 4 ATOM 9013 N N . SER A 1 139 ? 8.122 18.223 -2.014 1.00 0.00 ? ? ? ? ? 139 SER A N 4 ATOM 9014 C CA . SER A 1 139 ? 9.463 18.686 -1.698 1.00 0.00 ? ? ? ? ? 139 SER A CA 4 ATOM 9015 C C . SER A 1 139 ? 9.660 20.112 -2.216 1.00 0.00 ? ? ? ? ? 139 SER A C 4 ATOM 9016 O O . SER A 1 139 ? 8.777 20.667 -2.869 1.00 0.00 ? ? ? ? ? 139 SER A O 4 ATOM 9017 C CB . SER A 1 139 ? 10.522 17.754 -2.291 1.00 0.00 ? ? ? ? ? 139 SER A CB 4 ATOM 9018 O OG . SER A 1 139 ? 10.641 17.912 -3.703 1.00 0.00 ? ? ? ? ? 139 SER A OG 4 ATOM 9019 H H . SER A 1 139 ? 8.081 17.353 -2.505 1.00 0.00 ? ? ? ? ? 139 SER A H 4 ATOM 9020 H HA . SER A 1 139 ? 9.527 18.662 -0.610 1.00 0.00 ? ? ? ? ? 139 SER A HA 4 ATOM 9021 H HB2 . SER A 1 139 ? 11.485 17.954 -1.822 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 4 ATOM 9022 H HB3 . SER A 1 139 ? 10.264 16.720 -2.062 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 4 ATOM 9023 H HG . SER A 1 139 ? 10.814 18.871 -3.926 1.00 0.00 ? ? ? ? ? 139 SER A HG 4 ATOM 9024 N N . LYS A 1 140 ? 10.824 20.665 -1.906 1.00 0.00 ? ? ? ? ? 140 LYS A N 4 ATOM 9025 C CA . LYS A 1 140 ? 11.148 22.015 -2.333 1.00 0.00 ? ? ? ? ? 140 LYS A CA 4 ATOM 9026 C C . LYS A 1 140 ? 10.159 22.996 -1.700 1.00 0.00 ? ? ? ? ? 140 LYS A C 4 ATOM 9027 O O . LYS A 1 140 ? 8.980 23.008 -2.052 1.00 0.00 ? ? ? ? ? 140 LYS A O 4 ATOM 9028 C CB . LYS A 1 140 ? 11.203 22.096 -3.859 1.00 0.00 ? ? ? ? ? 140 LYS A CB 4 ATOM 9029 C CG . LYS A 1 140 ? 12.615 21.803 -4.373 1.00 0.00 ? ? ? ? ? 140 LYS A CG 4 ATOM 9030 C CD . LYS A 1 140 ? 13.121 22.939 -5.264 1.00 0.00 ? ? ? ? ? 140 LYS A CD 4 ATOM 9031 C CE . LYS A 1 140 ? 14.645 23.052 -5.195 1.00 0.00 ? ? ? ? ? 140 LYS A CE 4 ATOM 9032 N NZ . LYS A 1 140 ? 15.281 21.869 -5.817 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 4 ATOM 9033 H H . LYS A 1 140 ? 11.536 20.207 -1.375 1.00 0.00 ? ? ? ? ? 140 LYS A H 4 ATOM 9034 H HA . LYS A 1 140 ? 12.147 22.244 -1.961 1.00 0.00 ? ? ? ? ? 140 LYS A HA 4 ATOM 9035 H HB2 . LYS A 1 140 ? 10.500 21.384 -4.291 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 4 ATOM 9036 H HB3 . LYS A 1 140 ? 10.893 23.089 -4.186 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 4 ATOM 9037 H HG2 . LYS A 1 140 ? 13.292 21.668 -3.529 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 4 ATOM 9038 H HG3 . LYS A 1 140 ? 12.614 20.869 -4.934 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 4 ATOM 9039 H HD2 . LYS A 1 140 ? 12.812 22.764 -6.294 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 4 ATOM 9040 H HD3 . LYS A 1 140 ? 12.669 23.880 -4.951 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 4 ATOM 9041 H HE2 . LYS A 1 140 ? 14.972 23.958 -5.705 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 4 ATOM 9042 H HE3 . LYS A 1 140 ? 14.963 23.138 -4.156 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 4 ATOM 9043 H HZ1 . LYS A 1 140 ? 14.779 21.044 -5.554 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 4 ATOM 9044 H HZ2 . LYS A 1 140 ? 15.264 21.966 -6.812 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 4 ATOM 9045 H HZ3 . LYS A 1 140 ? 16.228 21.796 -5.505 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 4 ATOM 9046 N N . PRO A 1 141 ? 10.688 23.816 -0.753 1.00 0.00 ? ? ? ? ? 141 PRO A N 4 ATOM 9047 C CA . PRO A 1 141 ? 9.865 24.799 -0.069 1.00 0.00 ? ? ? ? ? 141 PRO A CA 4 ATOM 9048 C C . PRO A 1 141 ? 9.561 25.990 -0.979 1.00 0.00 ? ? ? ? ? 141 PRO A C 4 ATOM 9049 O O . PRO A 1 141 ? 10.031 26.043 -2.115 1.00 0.00 ? ? ? ? ? 141 PRO A O 4 ATOM 9050 C CB . PRO A 1 141 ? 10.660 25.184 1.168 1.00 0.00 ? ? ? ? ? 141 PRO A CB 4 ATOM 9051 C CG . PRO A 1 141 ? 12.092 24.758 0.893 1.00 0.00 ? ? ? ? ? 141 PRO A CG 4 ATOM 9052 C CD . PRO A 1 141 ? 12.079 23.830 -0.311 1.00 0.00 ? ? ? ? ? 141 PRO A CD 4 ATOM 9053 H HA . PRO A 1 141 ? 8.978 24.403 0.169 1.00 0.00 ? ? ? ? ? 141 PRO A HA 4 ATOM 9054 H HB2 . PRO A 1 141 ? 10.600 26.257 1.352 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 4 ATOM 9055 H HB3 . PRO A 1 141 ? 10.267 24.687 2.055 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 4 ATOM 9056 H HG2 . PRO A 1 141 ? 12.719 25.628 0.698 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 4 ATOM 9057 H HG3 . PRO A 1 141 ? 12.513 24.251 1.761 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 4 ATOM 9058 H HD2 . PRO A 1 141 ? 12.741 24.193 -1.097 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 4 ATOM 9059 H HD3 . PRO A 1 141 ? 12.420 22.830 -0.044 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 4 ATOM 9060 N N . ASN A 1 142 ? 8.777 26.916 -0.447 1.00 0.00 ? ? ? ? ? 142 ASN A N 4 ATOM 9061 C CA . ASN A 1 142 ? 8.404 28.103 -1.198 1.00 0.00 ? ? ? ? ? 142 ASN A CA 4 ATOM 9062 C C . ASN A 1 142 ? 9.620 28.611 -1.976 1.00 0.00 ? ? ? ? ? 142 ASN A C 4 ATOM 9063 O O . ASN A 1 142 ? 10.757 28.281 -1.643 1.00 0.00 ? ? ? ? ? 142 ASN A O 4 ATOM 9064 C CB . ASN A 1 142 ? 7.939 29.222 -0.264 1.00 0.00 ? ? ? ? ? 142 ASN A CB 4 ATOM 9065 C CG . ASN A 1 142 ? 6.422 29.179 -0.071 1.00 0.00 ? ? ? ? ? 142 ASN A CG 4 ATOM 9066 O OD1 . ASN A 1 142 ? 5.881 28.332 0.620 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 4 ATOM 9067 N ND2 . ASN A 1 142 ? 5.767 30.138 -0.720 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 4 ATOM 9068 H H . ASN A 1 142 ? 8.399 26.864 0.477 1.00 0.00 ? ? ? ? ? 142 ASN A H 4 ATOM 9069 H HA . ASN A 1 142 ? 7.593 27.785 -1.853 1.00 0.00 ? ? ? ? ? 142 ASN A HA 4 ATOM 9070 H HB2 . ASN A 1 142 ? 8.435 29.124 0.702 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 4 ATOM 9071 H HB3 . ASN A 1 142 ? 8.230 30.188 -0.676 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 4 ATOM 9072 H HD21 . ASN A 1 142 ? 6.271 30.803 -1.271 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 4 ATOM 9073 H HD22 . ASN A 1 142 ? 4.771 30.195 -0.656 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 4 ATOM 9074 N N . SER A 1 143 ? 9.339 29.406 -2.997 1.00 0.00 ? ? ? ? ? 143 SER A N 4 ATOM 9075 C CA . SER A 1 143 ? 10.395 29.963 -3.825 1.00 0.00 ? ? ? ? ? 143 SER A CA 4 ATOM 9076 C C . SER A 1 143 ? 11.455 30.627 -2.944 1.00 0.00 ? ? ? ? ? 143 SER A C 4 ATOM 9077 O O . SER A 1 143 ? 12.626 30.256 -2.989 1.00 0.00 ? ? ? ? ? 143 SER A O 4 ATOM 9078 C CB . SER A 1 143 ? 9.833 30.971 -4.831 1.00 0.00 ? ? ? ? ? 143 SER A CB 4 ATOM 9079 O OG . SER A 1 143 ? 10.560 30.963 -6.056 1.00 0.00 ? ? ? ? ? 143 SER A OG 4 ATOM 9080 H H . SER A 1 143 ? 8.411 29.670 -3.262 1.00 0.00 ? ? ? ? ? 143 SER A H 4 ATOM 9081 H HA . SER A 1 143 ? 10.820 29.115 -4.361 1.00 0.00 ? ? ? ? ? 143 SER A HA 4 ATOM 9082 H HB2 . SER A 1 143 ? 8.786 30.740 -5.028 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 4 ATOM 9083 H HB3 . SER A 1 143 ? 9.863 31.970 -4.397 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 4 ATOM 9084 H HG . SER A 1 143 ? 10.146 30.316 -6.696 1.00 0.00 ? ? ? ? ? 143 SER A HG 4 ATOM 9085 N N . LEU A 1 144 ? 11.005 31.599 -2.163 1.00 0.00 ? ? ? ? ? 144 LEU A N 4 ATOM 9086 C CA . LEU A 1 144 ? 11.901 32.318 -1.273 1.00 0.00 ? ? ? ? ? 144 LEU A CA 4 ATOM 9087 C C . LEU A 1 144 ? 11.167 32.642 0.030 1.00 0.00 ? ? ? ? ? 144 LEU A C 4 ATOM 9088 O O . LEU A 1 144 ? 9.965 32.404 0.144 1.00 0.00 ? ? ? ? ? 144 LEU A O 4 ATOM 9089 C CB . LEU A 1 144 ? 12.479 33.549 -1.975 1.00 0.00 ? ? ? ? ? 144 LEU A CB 4 ATOM 9090 C CG . LEU A 1 144 ? 11.533 34.743 -2.123 1.00 0.00 ? ? ? ? ? 144 LEU A CG 4 ATOM 9091 C CD1 . LEU A 1 144 ? 11.803 35.794 -1.045 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 4 ATOM 9092 C CD2 . LEU A 1 144 ? 11.613 35.334 -3.532 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 4 ATOM 9093 H H . LEU A 1 144 ? 10.051 31.896 -2.133 1.00 0.00 ? ? ? ? ? 144 LEU A H 4 ATOM 9094 H HA . LEU A 1 144 ? 12.736 31.656 -1.044 1.00 0.00 ? ? ? ? ? 144 LEU A HA 4 ATOM 9095 H HB2 . LEU A 1 144 ? 13.361 33.876 -1.424 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 4 ATOM 9096 H HB3 . LEU A 1 144 ? 12.816 33.252 -2.968 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 4 ATOM 9097 H HG . LEU A 1 144 ? 10.512 34.389 -1.980 1.00 0.00 ? ? ? ? ? 144 LEU A HG 4 ATOM 9098 H HD11 . LEU A 1 144 ? 11.817 35.314 -0.066 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 4 ATOM 9099 H HD12 . LEU A 1 144 ? 12.768 36.266 -1.231 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 4 ATOM 9100 H HD13 . LEU A 1 144 ? 11.018 36.549 -1.068 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 4 ATOM 9101 H HD21 . LEU A 1 144 ? 11.326 34.576 -4.261 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 4 ATOM 9102 H HD22 . LEU A 1 144 ? 10.937 36.186 -3.608 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 4 ATOM 9103 H HD23 . LEU A 1 144 ? 12.634 35.661 -3.731 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 4 ATOM 9104 N N . MET A 1 145 ? 11.920 33.178 0.979 1.00 0.00 ? ? ? ? ? 145 MET A N 4 ATOM 9105 C CA . MET A 1 145 ? 11.356 33.536 2.269 1.00 0.00 ? ? ? ? ? 145 MET A CA 4 ATOM 9106 C C . MET A 1 145 ? 12.372 34.302 3.118 1.00 0.00 ? ? ? ? ? 145 MET A C 4 ATOM 9107 O O . MET A 1 145 ? 13.494 33.840 3.316 1.00 0.00 ? ? ? ? ? 145 MET A O 4 ATOM 9108 C CB . MET A 1 145 ? 10.926 32.267 3.008 1.00 0.00 ? ? ? ? ? 145 MET A CB 4 ATOM 9109 C CG . MET A 1 145 ? 9.457 32.348 3.427 1.00 0.00 ? ? ? ? ? 145 MET A CG 4 ATOM 9110 S SD . MET A 1 145 ? 9.139 31.208 4.764 1.00 0.00 ? ? ? ? ? 145 MET A SD 4 ATOM 9111 C CE . MET A 1 145 ? 8.397 29.863 3.854 1.00 0.00 ? ? ? ? ? 145 MET A CE 4 ATOM 9112 H H . MET A 1 145 ? 12.896 33.367 0.877 1.00 0.00 ? ? ? ? ? 145 MET A H 4 ATOM 9113 H HA . MET A 1 145 ? 10.501 34.175 2.047 1.00 0.00 ? ? ? ? ? 145 MET A HA 4 ATOM 9114 H HB2 . MET A 1 145 ? 11.077 31.399 2.366 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 4 ATOM 9115 H HB3 . MET A 1 145 ? 11.552 32.125 3.889 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 4 ATOM 9116 H HG2 . MET A 1 145 ? 9.214 33.363 3.740 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 4 ATOM 9117 H HG3 . MET A 1 145 ? 8.814 32.114 2.579 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 4 ATOM 9118 H HE1 . MET A 1 145 ? 9.109 29.042 3.774 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 4 ATOM 9119 H HE2 . MET A 1 145 ? 7.504 29.520 4.377 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 4 ATOM 9120 H HE3 . MET A 1 145 ? 8.124 30.206 2.856 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 4 ATOM 9121 N N . LEU A 1 146 ? 11.941 35.460 3.596 1.00 0.00 ? ? ? ? ? 146 LEU A N 4 ATOM 9122 C CA . LEU A 1 146 ? 12.799 36.295 4.420 1.00 0.00 ? ? ? ? ? 146 LEU A CA 4 ATOM 9123 C C . LEU A 1 146 ? 12.775 35.780 5.860 1.00 0.00 ? ? ? ? ? 146 LEU A C 4 ATOM 9124 O O . LEU A 1 146 ? 13.791 35.311 6.372 1.00 0.00 ? ? ? ? ? 146 LEU A O 4 ATOM 9125 C CB . LEU A 1 146 ? 12.403 37.767 4.286 1.00 0.00 ? ? ? ? ? 146 LEU A CB 4 ATOM 9126 C CG . LEU A 1 146 ? 13.353 38.647 3.472 1.00 0.00 ? ? ? ? ? 146 LEU A CG 4 ATOM 9127 C CD1 . LEU A 1 146 ? 12.593 39.430 2.400 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 4 ATOM 9128 C CD2 . LEU A 1 146 ? 14.166 39.567 4.385 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 4 ATOM 9129 H H . LEU A 1 146 ? 11.027 35.829 3.430 1.00 0.00 ? ? ? ? ? 146 LEU A H 4 ATOM 9130 H HA . LEU A 1 146 ? 13.815 36.199 4.035 1.00 0.00 ? ? ? ? ? 146 LEU A HA 4 ATOM 9131 H HB2 . LEU A 1 146 ? 11.414 37.816 3.830 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 4 ATOM 9132 H HB3 . LEU A 1 146 ? 12.314 38.191 5.286 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 4 ATOM 9133 H HG . LEU A 1 146 ? 14.061 37.999 2.956 1.00 0.00 ? ? ? ? ? 146 LEU A HG 4 ATOM 9134 H HD11 . LEU A 1 146 ? 12.319 40.410 2.791 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 4 ATOM 9135 H HD12 . LEU A 1 146 ? 13.227 39.552 1.521 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 4 ATOM 9136 H HD13 . LEU A 1 146 ? 11.691 38.884 2.123 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 4 ATOM 9137 H HD21 . LEU A 1 146 ? 14.757 40.252 3.777 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 4 ATOM 9138 H HD22 . LEU A 1 146 ? 13.489 40.138 5.021 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 4 ATOM 9139 H HD23 . LEU A 1 146 ? 14.830 38.967 5.007 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 4 ATOM 9140 N N . SER A 1 147 ? 11.605 35.884 6.472 1.00 0.00 ? ? ? ? ? 147 SER A N 4 ATOM 9141 C CA . SER A 1 147 ? 11.436 35.434 7.844 1.00 0.00 ? ? ? ? ? 147 SER A CA 4 ATOM 9142 C C . SER A 1 147 ? 12.663 35.814 8.674 1.00 0.00 ? ? ? ? ? 147 SER A C 4 ATOM 9143 O O . SER A 1 147 ? 13.626 35.052 8.750 1.00 0.00 ? ? ? ? ? 147 SER A O 4 ATOM 9144 C CB . SER A 1 147 ? 11.201 33.924 7.903 1.00 0.00 ? ? ? ? ? 147 SER A CB 4 ATOM 9145 O OG . SER A 1 147 ? 10.584 33.527 9.124 1.00 0.00 ? ? ? ? ? 147 SER A OG 4 ATOM 9146 H H . SER A 1 147 ? 10.784 36.267 6.049 1.00 0.00 ? ? ? ? ? 147 SER A H 4 ATOM 9147 H HA . SER A 1 147 ? 10.550 35.954 8.210 1.00 0.00 ? ? ? ? ? 147 SER A HA 4 ATOM 9148 H HB2 . SER A 1 147 ? 10.573 33.621 7.064 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 4 ATOM 9149 H HB3 . SER A 1 147 ? 12.153 33.404 7.792 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 4 ATOM 9150 H HG . SER A 1 147 ? 11.245 33.576 9.873 1.00 0.00 ? ? ? ? ? 147 SER A HG 4 ATOM 9151 N N . GLY A 1 148 ? 12.589 36.992 9.277 1.00 0.00 ? ? ? ? ? 148 GLY A N 4 ATOM 9152 C CA . GLY A 1 148 ? 13.682 37.481 10.099 1.00 0.00 ? ? ? ? ? 148 GLY A CA 4 ATOM 9153 C C . GLY A 1 148 ? 13.419 38.915 10.564 1.00 0.00 ? ? ? ? ? 148 GLY A C 4 ATOM 9154 O O . GLY A 1 148 ? 12.829 39.710 9.833 1.00 0.00 ? ? ? ? ? 148 GLY A O 4 ATOM 9155 H H . GLY A 1 148 ? 11.802 37.605 9.211 1.00 0.00 ? ? ? ? ? 148 GLY A H 4 ATOM 9156 H HA2 . GLY A 1 148 ? 13.809 36.832 10.966 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 4 ATOM 9157 H HA3 . GLY A 1 148 ? 14.613 37.444 9.534 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 4 ATOM 9158 N N . PRO A 1 149 ? 13.882 39.211 11.808 1.00 0.00 ? ? ? ? ? 149 PRO A N 4 ATOM 9159 C CA . PRO A 1 149 ? 13.703 40.535 12.378 1.00 0.00 ? ? ? ? ? 149 PRO A CA 4 ATOM 9160 C C . PRO A 1 149 ? 14.666 41.540 11.743 1.00 0.00 ? ? ? ? ? 149 PRO A C 4 ATOM 9161 O O . PRO A 1 149 ? 14.236 42.537 11.164 1.00 0.00 ? ? ? ? ? 149 PRO A O 4 ATOM 9162 C CB . PRO A 1 149 ? 13.931 40.355 13.870 1.00 0.00 ? ? ? ? ? 149 PRO A CB 4 ATOM 9163 C CG . PRO A 1 149 ? 14.682 39.042 14.021 1.00 0.00 ? ? ? ? ? 149 PRO A CG 4 ATOM 9164 C CD . PRO A 1 149 ? 14.586 38.295 12.701 1.00 0.00 ? ? ? ? ? 149 PRO A CD 4 ATOM 9165 H HA . PRO A 1 149 ? 12.784 40.876 12.182 1.00 0.00 ? ? ? ? ? 149 PRO A HA 4 ATOM 9166 H HB2 . PRO A 1 149 ? 14.508 41.184 14.280 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 4 ATOM 9167 H HB3 . PRO A 1 149 ? 12.984 40.328 14.409 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 4 ATOM 9168 H HG2 . PRO A 1 149 ? 15.724 39.226 14.281 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 4 ATOM 9169 H HG3 . PRO A 1 149 ? 14.253 38.448 14.828 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 4 ATOM 9170 H HD2 . PRO A 1 149 ? 15.574 38.046 12.314 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 4 ATOM 9171 H HD3 . PRO A 1 149 ? 14.043 37.357 12.815 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 4 ATOM 9172 N N . SER A 1 150 ? 15.951 41.244 11.874 1.00 0.00 ? ? ? ? ? 150 SER A N 4 ATOM 9173 C CA . SER A 1 150 ? 16.979 42.110 11.320 1.00 0.00 ? ? ? ? ? 150 SER A CA 4 ATOM 9174 C C . SER A 1 150 ? 16.985 43.451 12.056 1.00 0.00 ? ? ? ? ? 150 SER A C 4 ATOM 9175 O O . SER A 1 150 ? 16.008 44.196 12.005 1.00 0.00 ? ? ? ? ? 150 SER A O 4 ATOM 9176 C CB . SER A 1 150 ? 16.766 42.328 9.821 1.00 0.00 ? ? ? ? ? 150 SER A CB 4 ATOM 9177 O OG . SER A 1 150 ? 17.815 43.097 9.239 1.00 0.00 ? ? ? ? ? 150 SER A OG 4 ATOM 9178 H H . SER A 1 150 ? 16.292 40.432 12.347 1.00 0.00 ? ? ? ? ? 150 SER A H 4 ATOM 9179 H HA . SER A 1 150 ? 17.918 41.581 11.480 1.00 0.00 ? ? ? ? ? 150 SER A HA 4 ATOM 9180 H HB2 . SER A 1 150 ? 16.704 41.362 9.320 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 4 ATOM 9181 H HB3 . SER A 1 150 ? 15.814 42.833 9.659 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 4 ATOM 9182 H HG . SER A 1 150 ? 17.431 43.829 8.677 1.00 0.00 ? ? ? ? ? 150 SER A HG 4 ATOM 9183 N N . SER A 1 151 ? 18.098 43.719 12.723 1.00 0.00 ? ? ? ? ? 151 SER A N 4 ATOM 9184 C CA . SER A 1 151 ? 18.245 44.957 13.468 1.00 0.00 ? ? ? ? ? 151 SER A CA 4 ATOM 9185 C C . SER A 1 151 ? 19.691 45.450 13.384 1.00 0.00 ? ? ? ? ? 151 SER A C 4 ATOM 9186 O O . SER A 1 151 ? 20.612 44.656 13.204 1.00 0.00 ? ? ? ? ? 151 SER A O 4 ATOM 9187 C CB . SER A 1 151 ? 17.831 44.773 14.930 1.00 0.00 ? ? ? ? ? 151 SER A CB 4 ATOM 9188 O OG . SER A 1 151 ? 18.638 43.805 15.595 1.00 0.00 ? ? ? ? ? 151 SER A OG 4 ATOM 9189 H H . SER A 1 151 ? 18.889 43.107 12.760 1.00 0.00 ? ? ? ? ? 151 SER A H 4 ATOM 9190 H HA . SER A 1 151 ? 17.570 45.665 12.987 1.00 0.00 ? ? ? ? ? 151 SER A HA 4 ATOM 9191 H HB2 . SER A 1 151 ? 17.906 45.728 15.451 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 4 ATOM 9192 H HB3 . SER A 1 151 ? 16.786 44.467 14.975 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 4 ATOM 9193 H HG . SER A 1 151 ? 18.131 43.405 16.359 1.00 0.00 ? ? ? ? ? 151 SER A HG 4 ATOM 9194 N N . GLY A 1 152 ? 19.844 46.760 13.519 1.00 0.00 ? ? ? ? ? 152 GLY A N 4 ATOM 9195 C CA . GLY A 1 152 ? 21.162 47.368 13.461 1.00 0.00 ? ? ? ? ? 152 GLY A CA 4 ATOM 9196 C C . GLY A 1 152 ? 21.122 48.813 13.963 1.00 0.00 ? ? ? ? ? 152 GLY A C 4 ATOM 9197 O O . GLY A 1 152 ? 21.595 49.723 13.284 1.00 0.00 ? ? ? ? ? 152 GLY A O 4 ATOM 9198 H H . GLY A 1 152 ? 19.090 47.399 13.666 1.00 0.00 ? ? ? ? ? 152 GLY A H 4 ATOM 9199 H HA2 . GLY A 1 152 ? 21.861 46.789 14.064 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 4 ATOM 9200 H HA3 . GLY A 1 152 ? 21.532 47.346 12.436 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 4 ATOM 9201 N N . GLY A 1 1 ? -7.374 20.692 -28.113 1.00 0.00 ? ? ? ? ? 1 GLY A N 5 ATOM 9202 C CA . GLY A 1 1 ? -6.768 20.301 -26.851 1.00 0.00 ? ? ? ? ? 1 GLY A CA 5 ATOM 9203 C C . GLY A 1 1 ? -7.669 19.330 -26.087 1.00 0.00 ? ? ? ? ? 1 GLY A C 5 ATOM 9204 O O . GLY A 1 1 ? -8.888 19.493 -26.067 1.00 0.00 ? ? ? ? ? 1 GLY A O 5 ATOM 9205 H 1H . GLY A 1 1 ? -8.337 20.957 -28.054 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 5 ATOM 9206 H HA2 . GLY A 1 1 ? -5.800 19.835 -27.038 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 5 ATOM 9207 H HA3 . GLY A 1 1 ? -6.582 21.186 -26.243 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 5 ATOM 9208 N N . SER A 1 2 ? -7.035 18.340 -25.476 1.00 0.00 ? ? ? ? ? 2 SER A N 5 ATOM 9209 C CA . SER A 1 2 ? -7.764 17.342 -24.711 1.00 0.00 ? ? ? ? ? 2 SER A CA 5 ATOM 9210 C C . SER A 1 2 ? -7.838 17.760 -23.241 1.00 0.00 ? ? ? ? ? 2 SER A C 5 ATOM 9211 O O . SER A 1 2 ? -7.028 17.321 -22.426 1.00 0.00 ? ? ? ? ? 2 SER A O 5 ATOM 9212 C CB . SER A 1 2 ? -7.111 15.965 -24.840 1.00 0.00 ? ? ? ? ? 2 SER A CB 5 ATOM 9213 O OG . SER A 1 2 ? -7.309 15.398 -26.132 1.00 0.00 ? ? ? ? ? 2 SER A OG 5 ATOM 9214 H H . SER A 1 2 ? -6.043 18.214 -25.496 1.00 0.00 ? ? ? ? ? 2 SER A H 5 ATOM 9215 H HA . SER A 1 2 ? -8.761 17.314 -25.151 1.00 0.00 ? ? ? ? ? 2 SER A HA 5 ATOM 9216 H HB2 . SER A 1 2 ? -6.043 16.050 -24.641 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 5 ATOM 9217 H HB3 . SER A 1 2 ? -7.523 15.296 -24.084 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 5 ATOM 9218 H HG . SER A 1 2 ? -6.426 15.222 -26.567 1.00 0.00 ? ? ? ? ? 2 SER A HG 5 ATOM 9219 N N . SER A 1 3 ? -8.816 18.604 -22.947 1.00 0.00 ? ? ? ? ? 3 SER A N 5 ATOM 9220 C CA . SER A 1 3 ? -9.006 19.086 -21.590 1.00 0.00 ? ? ? ? ? 3 SER A CA 5 ATOM 9221 C C . SER A 1 3 ? -10.339 18.577 -21.036 1.00 0.00 ? ? ? ? ? 3 SER A C 5 ATOM 9222 O O . SER A 1 3 ? -11.302 18.412 -21.782 1.00 0.00 ? ? ? ? ? 3 SER A O 5 ATOM 9223 C CB . SER A 1 3 ? -8.957 20.614 -21.536 1.00 0.00 ? ? ? ? ? 3 SER A CB 5 ATOM 9224 O OG . SER A 1 3 ? -8.688 21.093 -20.221 1.00 0.00 ? ? ? ? ? 3 SER A OG 5 ATOM 9225 H H . SER A 1 3 ? -9.471 18.956 -23.616 1.00 0.00 ? ? ? ? ? 3 SER A H 5 ATOM 9226 H HA . SER A 1 3 ? -8.173 18.676 -21.019 1.00 0.00 ? ? ? ? ? 3 SER A HA 5 ATOM 9227 H HB2 . SER A 1 3 ? -8.188 20.976 -22.218 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 5 ATOM 9228 H HB3 . SER A 1 3 ? -9.908 21.019 -21.882 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 5 ATOM 9229 H HG . SER A 1 3 ? -9.524 21.074 -19.673 1.00 0.00 ? ? ? ? ? 3 SER A HG 5 ATOM 9230 N N . GLY A 1 4 ? -10.350 18.344 -19.732 1.00 0.00 ? ? ? ? ? 4 GLY A N 5 ATOM 9231 C CA . GLY A 1 4 ? -11.549 17.858 -19.069 1.00 0.00 ? ? ? ? ? 4 GLY A CA 5 ATOM 9232 C C . GLY A 1 4 ? -11.384 16.399 -18.638 1.00 0.00 ? ? ? ? ? 4 GLY A C 5 ATOM 9233 O O . GLY A 1 4 ? -11.028 15.545 -19.449 1.00 0.00 ? ? ? ? ? 4 GLY A O 5 ATOM 9234 H H . GLY A 1 4 ? -9.562 18.481 -19.132 1.00 0.00 ? ? ? ? ? 4 GLY A H 5 ATOM 9235 H HA2 . GLY A 1 4 ? -11.763 18.476 -18.197 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 5 ATOM 9236 H HA3 . GLY A 1 4 ? -12.402 17.948 -19.741 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 5 ATOM 9237 N N . SER A 1 5 ? -11.649 16.158 -17.363 1.00 0.00 ? ? ? ? ? 5 SER A N 5 ATOM 9238 C CA . SER A 1 5 ? -11.534 14.818 -16.815 1.00 0.00 ? ? ? ? ? 5 SER A CA 5 ATOM 9239 C C . SER A 1 5 ? -12.376 13.841 -17.639 1.00 0.00 ? ? ? ? ? 5 SER A C 5 ATOM 9240 O O . SER A 1 5 ? -13.568 14.064 -17.845 1.00 0.00 ? ? ? ? ? 5 SER A O 5 ATOM 9241 C CB . SER A 1 5 ? -11.967 14.784 -15.347 1.00 0.00 ? ? ? ? ? 5 SER A CB 5 ATOM 9242 O OG . SER A 1 5 ? -11.095 13.985 -14.552 1.00 0.00 ? ? ? ? ? 5 SER A OG 5 ATOM 9243 H H . SER A 1 5 ? -11.937 16.859 -16.710 1.00 0.00 ? ? ? ? ? 5 SER A H 5 ATOM 9244 H HA . SER A 1 5 ? -10.476 14.566 -16.886 1.00 0.00 ? ? ? ? ? 5 SER A HA 5 ATOM 9245 H HB2 . SER A 1 5 ? -11.990 15.799 -14.953 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 5 ATOM 9246 H HB3 . SER A 1 5 ? -12.982 14.392 -15.278 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 5 ATOM 9247 H HG . SER A 1 5 ? -10.546 14.570 -13.955 1.00 0.00 ? ? ? ? ? 5 SER A HG 5 ATOM 9248 N N . SER A 1 6 ? -11.722 12.780 -18.089 1.00 0.00 ? ? ? ? ? 6 SER A N 5 ATOM 9249 C CA . SER A 1 6 ? -12.395 11.769 -18.886 1.00 0.00 ? ? ? ? ? 6 SER A CA 5 ATOM 9250 C C . SER A 1 6 ? -11.815 10.387 -18.577 1.00 0.00 ? ? ? ? ? 6 SER A C 5 ATOM 9251 O O . SER A 1 6 ? -10.660 10.110 -18.895 1.00 0.00 ? ? ? ? ? 6 SER A O 5 ATOM 9252 C CB . SER A 1 6 ? -12.272 12.074 -20.380 1.00 0.00 ? ? ? ? ? 6 SER A CB 5 ATOM 9253 O OG . SER A 1 6 ? -10.934 11.927 -20.847 1.00 0.00 ? ? ? ? ? 6 SER A OG 5 ATOM 9254 H H . SER A 1 6 ? -10.752 12.607 -17.917 1.00 0.00 ? ? ? ? ? 6 SER A H 5 ATOM 9255 H HA . SER A 1 6 ? -13.443 11.819 -18.591 1.00 0.00 ? ? ? ? ? 6 SER A HA 5 ATOM 9256 H HB2 . SER A 1 6 ? -12.927 11.408 -20.942 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 5 ATOM 9257 H HB3 . SER A 1 6 ? -12.613 13.092 -20.572 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 5 ATOM 9258 H HG . SER A 1 6 ? -10.648 10.972 -20.771 1.00 0.00 ? ? ? ? ? 6 SER A HG 5 ATOM 9259 N N . GLY A 1 7 ? -12.644 9.557 -17.961 1.00 0.00 ? ? ? ? ? 7 GLY A N 5 ATOM 9260 C CA . GLY A 1 7 ? -12.229 8.211 -17.606 1.00 0.00 ? ? ? ? ? 7 GLY A CA 5 ATOM 9261 C C . GLY A 1 7 ? -11.410 8.214 -16.313 1.00 0.00 ? ? ? ? ? 7 GLY A C 5 ATOM 9262 O O . GLY A 1 7 ? -10.872 9.246 -15.916 1.00 0.00 ? ? ? ? ? 7 GLY A O 5 ATOM 9263 H H . GLY A 1 7 ? -13.583 9.791 -17.707 1.00 0.00 ? ? ? ? ? 7 GLY A H 5 ATOM 9264 H HA2 . GLY A 1 7 ? -13.106 7.576 -17.484 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 5 ATOM 9265 H HA3 . GLY A 1 7 ? -11.636 7.784 -18.415 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 5 ATOM 9266 N N . LYS A 1 8 ? -11.342 7.046 -15.692 1.00 0.00 ? ? ? ? ? 8 LYS A N 5 ATOM 9267 C CA . LYS A 1 8 ? -10.598 6.900 -14.452 1.00 0.00 ? ? ? ? ? 8 LYS A CA 5 ATOM 9268 C C . LYS A 1 8 ? -9.131 6.608 -14.773 1.00 0.00 ? ? ? ? ? 8 LYS A C 5 ATOM 9269 O O . LYS A 1 8 ? -8.833 5.741 -15.594 1.00 0.00 ? ? ? ? ? 8 LYS A O 5 ATOM 9270 C CB . LYS A 1 8 ? -11.253 5.847 -13.555 1.00 0.00 ? ? ? ? ? 8 LYS A CB 5 ATOM 9271 C CG . LYS A 1 8 ? -11.161 6.249 -12.081 1.00 0.00 ? ? ? ? ? 8 LYS A CG 5 ATOM 9272 C CD . LYS A 1 8 ? -11.059 5.015 -11.182 1.00 0.00 ? ? ? ? ? 8 LYS A CD 5 ATOM 9273 C CE . LYS A 1 8 ? -11.504 5.339 -9.755 1.00 0.00 ? ? ? ? ? 8 LYS A CE 5 ATOM 9274 N NZ . LYS A 1 8 ? -11.359 4.151 -8.884 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 5 ATOM 9275 H H . LYS A 1 8 ? -11.782 6.210 -16.021 1.00 0.00 ? ? ? ? ? 8 LYS A H 5 ATOM 9276 H HA . LYS A 1 8 ? -10.653 7.852 -13.924 1.00 0.00 ? ? ? ? ? 8 LYS A HA 5 ATOM 9277 H HB2 . LYS A 1 8 ? -12.298 5.723 -13.837 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 5 ATOM 9278 H HB3 . LYS A 1 8 ? -10.766 4.884 -13.704 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 5 ATOM 9279 H HG2 . LYS A 1 8 ? -10.290 6.887 -11.928 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 5 ATOM 9280 H HG3 . LYS A 1 8 ? -12.037 6.834 -11.805 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 5 ATOM 9281 H HD2 . LYS A 1 8 ? -11.679 4.214 -11.587 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 5 ATOM 9282 H HD3 . LYS A 1 8 ? -10.032 4.650 -11.174 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 5 ATOM 9283 H HE2 . LYS A 1 8 ? -10.907 6.161 -9.359 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 5 ATOM 9284 H HE3 . LYS A 1 8 ? -12.542 5.671 -9.757 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 5 ATOM 9285 H HZ1 . LYS A 1 8 ? -12.265 3.812 -8.629 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 5 ATOM 9286 H HZ2 . LYS A 1 8 ? -10.863 3.435 -9.377 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 5 ATOM 9287 H HZ3 . LYS A 1 8 ? -10.852 4.401 -8.060 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 5 ATOM 9288 N N . LYS A 1 9 ? -8.254 7.347 -14.110 1.00 0.00 ? ? ? ? ? 9 LYS A N 5 ATOM 9289 C CA . LYS A 1 9 ? -6.826 7.177 -14.315 1.00 0.00 ? ? ? ? ? 9 LYS A CA 5 ATOM 9290 C C . LYS A 1 9 ? -6.454 5.709 -14.099 1.00 0.00 ? ? ? ? ? 9 LYS A C 5 ATOM 9291 O O . LYS A 1 9 ? -7.111 5.005 -13.333 1.00 0.00 ? ? ? ? ? 9 LYS A O 5 ATOM 9292 C CB . LYS A 1 9 ? -6.039 8.147 -13.430 1.00 0.00 ? ? ? ? ? 9 LYS A CB 5 ATOM 9293 C CG . LYS A 1 9 ? -6.000 9.545 -14.050 1.00 0.00 ? ? ? ? ? 9 LYS A CG 5 ATOM 9294 C CD . LYS A 1 9 ? -6.764 10.550 -13.186 1.00 0.00 ? ? ? ? ? 9 LYS A CD 5 ATOM 9295 C CE . LYS A 1 9 ? -7.845 11.263 -14.001 1.00 0.00 ? ? ? ? ? 9 LYS A CE 5 ATOM 9296 N NZ . LYS A 1 9 ? -7.969 12.675 -13.573 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 5 ATOM 9297 H H . LYS A 1 9 ? -8.505 8.049 -13.444 1.00 0.00 ? ? ? ? ? 9 LYS A H 5 ATOM 9298 H HA . LYS A 1 9 ? -6.611 7.439 -15.351 1.00 0.00 ? ? ? ? ? 9 LYS A HA 5 ATOM 9299 H HB2 . LYS A 1 9 ? -6.496 8.196 -12.442 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 5 ATOM 9300 H HB3 . LYS A 1 9 ? -5.023 7.777 -13.293 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 5 ATOM 9301 H HG2 . LYS A 1 9 ? -4.965 9.869 -14.161 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 5 ATOM 9302 H HG3 . LYS A 1 9 ? -6.433 9.516 -15.050 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 5 ATOM 9303 H HD2 . LYS A 1 9 ? -7.221 10.034 -12.341 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 5 ATOM 9304 H HD3 . LYS A 1 9 ? -6.071 11.283 -12.774 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 5 ATOM 9305 H HE2 . LYS A 1 9 ? -7.598 11.218 -15.061 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 5 ATOM 9306 H HE3 . LYS A 1 9 ? -8.800 10.753 -13.874 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 5 ATOM 9307 H HZ1 . LYS A 1 9 ? -8.229 12.709 -12.608 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 5 ATOM 9308 H HZ2 . LYS A 1 9 ? -7.093 13.139 -13.699 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 5 ATOM 9309 H HZ3 . LYS A 1 9 ? -8.669 13.129 -14.124 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 5 ATOM 9310 N N . PRO A 1 10 ? -5.375 5.279 -14.806 1.00 0.00 ? ? ? ? ? 10 PRO A N 5 ATOM 9311 C CA . PRO A 1 10 ? -4.909 3.907 -14.700 1.00 0.00 ? ? ? ? ? 10 PRO A CA 5 ATOM 9312 C C . PRO A 1 10 ? -4.176 3.678 -13.376 1.00 0.00 ? ? ? ? ? 10 PRO A C 5 ATOM 9313 O O . PRO A 1 10 ? -3.166 4.325 -13.102 1.00 0.00 ? ? ? ? ? 10 PRO A O 5 ATOM 9314 C CB . PRO A 1 10 ? -4.020 3.698 -15.915 1.00 0.00 ? ? ? ? ? 10 PRO A CB 5 ATOM 9315 C CG . PRO A 1 10 ? -3.649 5.089 -16.404 1.00 0.00 ? ? ? ? ? 10 PRO A CG 5 ATOM 9316 C CD . PRO A 1 10 ? -4.574 6.085 -15.723 1.00 0.00 ? ? ? ? ? 10 PRO A CD 5 ATOM 9317 H HA . PRO A 1 10 ? -5.685 3.276 -14.695 1.00 0.00 ? ? ? ? ? 10 PRO A HA 5 ATOM 9318 H HB2 . PRO A 1 10 ? -3.130 3.126 -15.654 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 5 ATOM 9319 H HB3 . PRO A 1 10 ? -4.543 3.138 -16.690 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 5 ATOM 9320 H HG2 . PRO A 1 10 ? -2.608 5.312 -16.168 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 5 ATOM 9321 H HG3 . PRO A 1 10 ? -3.751 5.153 -17.487 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 5 ATOM 9322 H HD2 . PRO A 1 10 ? -4.009 6.848 -15.188 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 5 ATOM 9323 H HD3 . PRO A 1 10 ? -5.202 6.602 -16.448 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 5 ATOM 9324 N N . LEU A 1 11 ? -4.713 2.757 -12.591 1.00 0.00 ? ? ? ? ? 11 LEU A N 5 ATOM 9325 C CA . LEU A 1 11 ? -4.123 2.435 -11.303 1.00 0.00 ? ? ? ? ? 11 LEU A CA 5 ATOM 9326 C C . LEU A 1 11 ? -3.112 1.300 -11.479 1.00 0.00 ? ? ? ? ? 11 LEU A C 5 ATOM 9327 O O . LEU A 1 11 ? -3.472 0.126 -11.398 1.00 0.00 ? ? ? ? ? 11 LEU A O 5 ATOM 9328 C CB . LEU A 1 11 ? -5.214 2.133 -10.274 1.00 0.00 ? ? ? ? ? 11 LEU A CB 5 ATOM 9329 C CG . LEU A 1 11 ? -5.714 3.325 -9.456 1.00 0.00 ? ? ? ? ? 11 LEU A CG 5 ATOM 9330 C CD1 . LEU A 1 11 ? -7.242 3.403 -9.478 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 5 ATOM 9331 C CD2 . LEU A 1 11 ? -5.162 3.282 -8.030 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 5 ATOM 9332 H H . LEU A 1 11 ? -5.535 2.236 -12.821 1.00 0.00 ? ? ? ? ? 11 LEU A H 5 ATOM 9333 H HA . LEU A 1 11 ? -3.590 3.321 -10.957 1.00 0.00 ? ? ? ? ? 11 LEU A HA 5 ATOM 9334 H HB2 . LEU A 1 11 ? -6.065 1.692 -10.794 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 5 ATOM 9335 H HB3 . LEU A 1 11 ? -4.836 1.378 -9.584 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 5 ATOM 9336 H HG . LEU A 1 11 ? -5.338 4.238 -9.919 1.00 0.00 ? ? ? ? ? 11 LEU A HG 5 ATOM 9337 H HD11 . LEU A 1 11 ? -7.554 4.441 -9.362 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 5 ATOM 9338 H HD12 . LEU A 1 11 ? -7.612 3.016 -10.427 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 5 ATOM 9339 H HD13 . LEU A 1 11 ? -7.647 2.808 -8.659 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 5 ATOM 9340 H HD21 . LEU A 1 11 ? -5.424 4.204 -7.511 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 5 ATOM 9341 H HD22 . LEU A 1 11 ? -5.592 2.432 -7.499 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 5 ATOM 9342 H HD23 . LEU A 1 11 ? -4.077 3.179 -8.062 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 5 ATOM 9343 N N . SER A 1 12 ? -1.869 1.689 -11.717 1.00 0.00 ? ? ? ? ? 12 SER A N 5 ATOM 9344 C CA . SER A 1 12 ? -0.804 0.718 -11.906 1.00 0.00 ? ? ? ? ? 12 SER A CA 5 ATOM 9345 C C . SER A 1 12 ? -0.406 0.109 -10.559 1.00 0.00 ? ? ? ? ? 12 SER A C 5 ATOM 9346 O O . SER A 1 12 ? -0.558 0.745 -9.517 1.00 0.00 ? ? ? ? ? 12 SER A O 5 ATOM 9347 C CB . SER A 1 12 ? 0.412 1.359 -12.578 1.00 0.00 ? ? ? ? ? 12 SER A CB 5 ATOM 9348 O OG . SER A 1 12 ? 0.236 1.490 -13.986 1.00 0.00 ? ? ? ? ? 12 SER A OG 5 ATOM 9349 H H . SER A 1 12 ? -1.585 2.646 -11.781 1.00 0.00 ? ? ? ? ? 12 SER A H 5 ATOM 9350 H HA . SER A 1 12 ? -1.222 -0.045 -12.562 1.00 0.00 ? ? ? ? ? 12 SER A HA 5 ATOM 9351 H HB2 . SER A 1 12 ? 0.592 2.341 -12.142 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 5 ATOM 9352 H HB3 . SER A 1 12 ? 1.297 0.754 -12.378 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 5 ATOM 9353 H HG . SER A 1 12 ? -0.276 0.708 -14.341 1.00 0.00 ? ? ? ? ? 12 SER A HG 5 ATOM 9354 N N . VAL A 1 13 ? 0.094 -1.116 -10.625 1.00 0.00 ? ? ? ? ? 13 VAL A N 5 ATOM 9355 C CA . VAL A 1 13 ? 0.514 -1.818 -9.424 1.00 0.00 ? ? ? ? ? 13 VAL A CA 5 ATOM 9356 C C . VAL A 1 13 ? 1.922 -2.378 -9.633 1.00 0.00 ? ? ? ? ? 13 VAL A C 5 ATOM 9357 O O . VAL A 1 13 ? 2.267 -2.808 -10.732 1.00 0.00 ? ? ? ? ? 13 VAL A O 5 ATOM 9358 C CB . VAL A 1 13 ? -0.510 -2.895 -9.062 1.00 0.00 ? ? ? ? ? 13 VAL A CB 5 ATOM 9359 C CG1 . VAL A 1 13 ? -1.882 -2.569 -9.656 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 5 ATOM 9360 C CG2 . VAL A 1 13 ? -0.034 -4.278 -9.511 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 5 ATOM 9361 H H . VAL A 1 13 ? 0.214 -1.626 -11.476 1.00 0.00 ? ? ? ? ? 13 VAL A H 5 ATOM 9362 H HA . VAL A 1 13 ? 0.542 -1.092 -8.612 1.00 0.00 ? ? ? ? ? 13 VAL A HA 5 ATOM 9363 H HB . VAL A 1 13 ? -0.611 -2.911 -7.977 1.00 0.00 ? ? ? ? ? 13 VAL A HB 5 ATOM 9364 H HG11 . VAL A 1 13 ? -1.876 -2.783 -10.725 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 5 ATOM 9365 H HG12 . VAL A 1 13 ? -2.644 -3.177 -9.168 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 5 ATOM 9366 H HG13 . VAL A 1 13 ? -2.104 -1.513 -9.499 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 5 ATOM 9367 H HG21 . VAL A 1 13 ? 0.582 -4.721 -8.728 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 5 ATOM 9368 H HG22 . VAL A 1 13 ? -0.897 -4.916 -9.699 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 5 ATOM 9369 H HG23 . VAL A 1 13 ? 0.553 -4.182 -10.424 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 5 ATOM 9370 N N . PHE A 1 14 ? 2.699 -2.355 -8.559 1.00 0.00 ? ? ? ? ? 14 PHE A N 5 ATOM 9371 C CA . PHE A 1 14 ? 4.062 -2.856 -8.611 1.00 0.00 ? ? ? ? ? 14 PHE A CA 5 ATOM 9372 C C . PHE A 1 14 ? 4.083 -4.384 -8.666 1.00 0.00 ? ? ? ? ? 14 PHE A C 5 ATOM 9373 O O . PHE A 1 14 ? 3.999 -5.048 -7.633 1.00 0.00 ? ? ? ? ? 14 PHE A O 5 ATOM 9374 C CB . PHE A 1 14 ? 4.757 -2.394 -7.328 1.00 0.00 ? ? ? ? ? 14 PHE A CB 5 ATOM 9375 C CG . PHE A 1 14 ? 6.091 -3.091 -7.057 1.00 0.00 ? ? ? ? ? 14 PHE A CG 5 ATOM 9376 C CD1 . PHE A 1 14 ? 6.179 -4.036 -6.083 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 5 ATOM 9377 C CD2 . PHE A 1 14 ? 7.189 -2.766 -7.791 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 5 ATOM 9378 C CE1 . PHE A 1 14 ? 7.418 -4.684 -5.832 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 5 ATOM 9379 C CE2 . PHE A 1 14 ? 8.428 -3.413 -7.539 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 5 ATOM 9380 C CZ . PHE A 1 14 ? 8.516 -4.359 -6.565 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 5 ATOM 9381 H H . PHE A 1 14 ? 2.411 -2.004 -7.668 1.00 0.00 ? ? ? ? ? 14 PHE A H 5 ATOM 9382 H HA . PHE A 1 14 ? 4.520 -2.455 -9.515 1.00 0.00 ? ? ? ? ? 14 PHE A HA 5 ATOM 9383 H HB2 . PHE A 1 14 ? 4.926 -1.318 -7.386 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 5 ATOM 9384 H HB3 . PHE A 1 14 ? 4.090 -2.567 -6.483 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 5 ATOM 9385 H HD1 . PHE A 1 14 ? 5.299 -4.297 -5.496 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 5 ATOM 9386 H HD2 . PHE A 1 14 ? 7.119 -2.009 -8.571 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 5 ATOM 9387 H HE1 . PHE A 1 14 ? 7.488 -5.441 -5.052 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 5 ATOM 9388 H HE2 . PHE A 1 14 ? 9.308 -3.153 -8.127 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 5 ATOM 9389 H HZ . PHE A 1 14 ? 9.467 -4.856 -6.372 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 5 ATOM 9390 N N . LYS A 1 15 ? 4.196 -4.899 -9.881 1.00 0.00 ? ? ? ? ? 15 LYS A N 5 ATOM 9391 C CA . LYS A 1 15 ? 4.229 -6.338 -10.084 1.00 0.00 ? ? ? ? ? 15 LYS A CA 5 ATOM 9392 C C . LYS A 1 15 ? 5.387 -6.935 -9.283 1.00 0.00 ? ? ? ? ? 15 LYS A C 5 ATOM 9393 O O . LYS A 1 15 ? 6.539 -6.877 -9.712 1.00 0.00 ? ? ? ? ? 15 LYS A O 5 ATOM 9394 C CB . LYS A 1 15 ? 4.281 -6.667 -11.578 1.00 0.00 ? ? ? ? ? 15 LYS A CB 5 ATOM 9395 C CG . LYS A 1 15 ? 2.882 -6.960 -12.123 1.00 0.00 ? ? ? ? ? 15 LYS A CG 5 ATOM 9396 C CD . LYS A 1 15 ? 2.020 -5.695 -12.129 1.00 0.00 ? ? ? ? ? 15 LYS A CD 5 ATOM 9397 C CE . LYS A 1 15 ? 0.540 -6.040 -11.955 1.00 0.00 ? ? ? ? ? 15 LYS A CE 5 ATOM 9398 N NZ . LYS A 1 15 ? 0.125 -7.061 -12.943 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 5 ATOM 9399 H H . LYS A 1 15 ? 4.264 -4.353 -10.716 1.00 0.00 ? ? ? ? ? 15 LYS A H 5 ATOM 9400 H HA . LYS A 1 15 ? 3.295 -6.744 -9.697 1.00 0.00 ? ? ? ? ? 15 LYS A HA 5 ATOM 9401 H HB2 . LYS A 1 15 ? 4.721 -5.832 -12.123 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 5 ATOM 9402 H HB3 . LYS A 1 15 ? 4.927 -7.529 -11.742 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 5 ATOM 9403 H HG2 . LYS A 1 15 ? 2.958 -7.357 -13.135 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 5 ATOM 9404 H HG3 . LYS A 1 15 ? 2.404 -7.727 -11.515 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 5 ATOM 9405 H HD2 . LYS A 1 15 ? 2.339 -5.030 -11.328 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 5 ATOM 9406 H HD3 . LYS A 1 15 ? 2.164 -5.158 -13.067 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 5 ATOM 9407 H HE2 . LYS A 1 15 ? 0.363 -6.410 -10.945 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 5 ATOM 9408 H HE3 . LYS A 1 15 ? -0.066 -5.142 -12.075 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 5 ATOM 9409 H HZ1 . LYS A 1 15 ? 0.374 -6.756 -13.862 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 5 ATOM 9410 H HZ2 . LYS A 1 15 ? 0.586 -7.926 -12.742 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 5 ATOM 9411 H HZ3 . LYS A 1 15 ? -0.865 -7.192 -12.892 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 5 ATOM 9412 N N . GLY A 1 16 ? 5.042 -7.495 -8.133 1.00 0.00 ? ? ? ? ? 16 GLY A N 5 ATOM 9413 C CA . GLY A 1 16 ? 6.039 -8.103 -7.267 1.00 0.00 ? ? ? ? ? 16 GLY A CA 5 ATOM 9414 C C . GLY A 1 16 ? 6.234 -9.581 -7.609 1.00 0.00 ? ? ? ? ? 16 GLY A C 5 ATOM 9415 O O . GLY A 1 16 ? 5.331 -10.223 -8.144 1.00 0.00 ? ? ? ? ? 16 GLY A O 5 ATOM 9416 H H . GLY A 1 16 ? 4.103 -7.538 -7.791 1.00 0.00 ? ? ? ? ? 16 GLY A H 5 ATOM 9417 H HA2 . GLY A 1 16 ? 6.986 -7.574 -7.370 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 5 ATOM 9418 H HA3 . GLY A 1 16 ? 5.730 -8.004 -6.226 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 5 ATOM 9419 N N . PRO A 1 17 ? 7.450 -10.092 -7.277 1.00 0.00 ? ? ? ? ? 17 PRO A N 5 ATOM 9420 C CA . PRO A 1 17 ? 7.775 -11.483 -7.543 1.00 0.00 ? ? ? ? ? 17 PRO A CA 5 ATOM 9421 C C . PRO A 1 17 ? 7.075 -12.410 -6.547 1.00 0.00 ? ? ? ? ? 17 PRO A C 5 ATOM 9422 O O . PRO A 1 17 ? 6.903 -13.598 -6.815 1.00 0.00 ? ? ? ? ? 17 PRO A O 5 ATOM 9423 C CB . PRO A 1 17 ? 9.291 -11.556 -7.457 1.00 0.00 ? ? ? ? ? 17 PRO A CB 5 ATOM 9424 C CG . PRO A 1 17 ? 9.725 -10.316 -6.693 1.00 0.00 ? ? ? ? ? 17 PRO A CG 5 ATOM 9425 C CD . PRO A 1 17 ? 8.543 -9.362 -6.642 1.00 0.00 ? ? ? ? ? 17 PRO A CD 5 ATOM 9426 H HA . PRO A 1 17 ? 7.441 -11.751 -8.447 1.00 0.00 ? ? ? ? ? 17 PRO A HA 5 ATOM 9427 H HB2 . PRO A 1 17 ? 9.610 -12.463 -6.944 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 5 ATOM 9428 H HB3 . PRO A 1 17 ? 9.738 -11.579 -8.451 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 5 ATOM 9429 H HG2 . PRO A 1 17 ? 10.046 -10.581 -5.686 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 5 ATOM 9430 H HG3 . PRO A 1 17 ? 10.576 -9.843 -7.185 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 5 ATOM 9431 H HD2 . PRO A 1 17 ? 8.296 -9.093 -5.614 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 5 ATOM 9432 H HD3 . PRO A 1 17 ? 8.759 -8.434 -7.170 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 5 ATOM 9433 N N . LEU A 1 18 ? 6.690 -11.832 -5.419 1.00 0.00 ? ? ? ? ? 18 LEU A N 5 ATOM 9434 C CA . LEU A 1 18 ? 6.013 -12.591 -4.382 1.00 0.00 ? ? ? ? ? 18 LEU A CA 5 ATOM 9435 C C . LEU A 1 18 ? 4.610 -12.017 -4.169 1.00 0.00 ? ? ? ? ? 18 LEU A C 5 ATOM 9436 O O . LEU A 1 18 ? 3.622 -12.604 -4.607 1.00 0.00 ? ? ? ? ? 18 LEU A O 5 ATOM 9437 C CB . LEU A 1 18 ? 6.860 -12.633 -3.109 1.00 0.00 ? ? ? ? ? 18 LEU A CB 5 ATOM 9438 C CG . LEU A 1 18 ? 8.371 -12.763 -3.312 1.00 0.00 ? ? ? ? ? 18 LEU A CG 5 ATOM 9439 C CD1 . LEU A 1 18 ? 9.117 -12.612 -1.985 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 5 ATOM 9440 C CD2 . LEU A 1 18 ? 8.718 -14.074 -4.020 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 5 ATOM 9441 H H . LEU A 1 18 ? 6.834 -10.865 -5.209 1.00 0.00 ? ? ? ? ? 18 LEU A H 5 ATOM 9442 H HA . LEU A 1 18 ? 5.915 -13.616 -4.739 1.00 0.00 ? ? ? ? ? 18 LEU A HA 5 ATOM 9443 H HB2 . LEU A 1 18 ? 6.667 -11.725 -2.537 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 5 ATOM 9444 H HB3 . LEU A 1 18 ? 6.522 -13.471 -2.499 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 5 ATOM 9445 H HG . LEU A 1 18 ? 8.699 -11.951 -3.960 1.00 0.00 ? ? ? ? ? 18 LEU A HG 5 ATOM 9446 H HD11 . LEU A 1 18 ? 10.184 -12.503 -2.180 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 5 ATOM 9447 H HD12 . LEU A 1 18 ? 8.752 -11.730 -1.461 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 5 ATOM 9448 H HD13 . LEU A 1 18 ? 8.948 -13.496 -1.371 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 5 ATOM 9449 H HD21 . LEU A 1 18 ? 7.877 -14.386 -4.639 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 5 ATOM 9450 H HD22 . LEU A 1 18 ? 9.597 -13.927 -4.647 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 5 ATOM 9451 H HD23 . LEU A 1 18 ? 8.927 -14.844 -3.277 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 5 ATOM 9452 N N . LEU A 1 19 ? 4.569 -10.876 -3.496 1.00 0.00 ? ? ? ? ? 19 LEU A N 5 ATOM 9453 C CA . LEU A 1 19 ? 3.304 -10.216 -3.220 1.00 0.00 ? ? ? ? ? 19 LEU A CA 5 ATOM 9454 C C . LEU A 1 19 ? 3.223 -8.920 -4.028 1.00 0.00 ? ? ? ? ? 19 LEU A C 5 ATOM 9455 O O . LEU A 1 19 ? 4.183 -8.153 -4.076 1.00 0.00 ? ? ? ? ? 19 LEU A O 5 ATOM 9456 C CB . LEU A 1 19 ? 3.123 -10.014 -1.714 1.00 0.00 ? ? ? ? ? 19 LEU A CB 5 ATOM 9457 C CG . LEU A 1 19 ? 1.693 -10.147 -1.187 1.00 0.00 ? ? ? ? ? 19 LEU A CG 5 ATOM 9458 C CD1 . LEU A 1 19 ? 0.677 -9.686 -2.234 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 5 ATOM 9459 C CD2 . LEU A 1 19 ? 1.415 -11.574 -0.708 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 5 ATOM 9460 H H . LEU A 1 19 ? 5.377 -10.405 -3.143 1.00 0.00 ? ? ? ? ? 19 LEU A H 5 ATOM 9461 H HA . LEU A 1 19 ? 2.508 -10.882 -3.554 1.00 0.00 ? ? ? ? ? 19 LEU A HA 5 ATOM 9462 H HB2 . LEU A 1 19 ? 3.750 -10.738 -1.192 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 5 ATOM 9463 H HB3 . LEU A 1 19 ? 3.495 -9.024 -1.453 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 5 ATOM 9464 H HG . LEU A 1 19 ? 1.585 -9.491 -0.323 1.00 0.00 ? ? ? ? ? 19 LEU A HG 5 ATOM 9465 H HD11 . LEU A 1 19 ? -0.309 -9.614 -1.776 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 5 ATOM 9466 H HD12 . LEU A 1 19 ? 0.971 -8.710 -2.620 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 5 ATOM 9467 H HD13 . LEU A 1 19 ? 0.646 -10.405 -3.052 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 5 ATOM 9468 H HD21 . LEU A 1 19 ? 0.496 -11.938 -1.167 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 5 ATOM 9469 H HD22 . LEU A 1 19 ? 2.245 -12.220 -0.993 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 5 ATOM 9470 H HD23 . LEU A 1 19 ? 1.306 -11.578 0.376 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 5 ATOM 9471 N N . HIS A 1 20 ? 2.067 -8.715 -4.643 1.00 0.00 ? ? ? ? ? 20 HIS A N 5 ATOM 9472 C CA . HIS A 1 20 ? 1.848 -7.524 -5.447 1.00 0.00 ? ? ? ? ? 20 HIS A CA 5 ATOM 9473 C C . HIS A 1 20 ? 1.521 -6.341 -4.533 1.00 0.00 ? ? ? ? ? 20 HIS A C 5 ATOM 9474 O O . HIS A 1 20 ? 1.073 -6.530 -3.404 1.00 0.00 ? ? ? ? ? 20 HIS A O 5 ATOM 9475 C CB . HIS A 1 20 ? 0.770 -7.773 -6.504 1.00 0.00 ? ? ? ? ? 20 HIS A CB 5 ATOM 9476 C CG . HIS A 1 20 ? 1.291 -8.394 -7.778 1.00 0.00 ? ? ? ? ? 20 HIS A CG 5 ATOM 9477 N ND1 . HIS A 1 20 ? 0.607 -8.328 -8.979 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 5 ATOM 9478 C CD2 . HIS A 1 20 ? 2.436 -9.093 -8.026 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 5 ATOM 9479 C CE1 . HIS A 1 20 ? 1.316 -8.962 -9.901 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 5 ATOM 9480 N NE2 . HIS A 1 20 ? 2.450 -9.435 -9.308 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 5 ATOM 9481 H H . HIS A 1 20 ? 1.291 -9.344 -4.599 1.00 0.00 ? ? ? ? ? 20 HIS A H 5 ATOM 9482 H HA . HIS A 1 20 ? 2.784 -7.322 -5.968 1.00 0.00 ? ? ? ? ? 20 HIS A HA 5 ATOM 9483 H HB2 . HIS A 1 20 ? 0.005 -8.424 -6.081 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 5 ATOM 9484 H HB3 . HIS A 1 20 ? 0.286 -6.827 -6.744 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 5 ATOM 9485 H HD1 . HIS A 1 20 ? -0.274 -7.878 -9.126 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 5 ATOM 9486 H HD2 . HIS A 1 20 ? 3.209 -9.329 -7.294 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 5 ATOM 9487 H HE1 . HIS A 1 20 ? 1.043 -9.083 -10.949 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 5 ATOM 9488 N N . ILE A 1 21 ? 1.758 -5.148 -5.057 1.00 0.00 ? ? ? ? ? 21 ILE A N 5 ATOM 9489 C CA . ILE A 1 21 ? 1.494 -3.934 -4.303 1.00 0.00 ? ? ? ? ? 21 ILE A CA 5 ATOM 9490 C C . ILE A 1 21 ? 0.604 -3.007 -5.133 1.00 0.00 ? ? ? ? ? 21 ILE A C 5 ATOM 9491 O O . ILE A 1 21 ? 0.942 -2.666 -6.265 1.00 0.00 ? ? ? ? ? 21 ILE A O 5 ATOM 9492 C CB . ILE A 1 21 ? 2.806 -3.287 -3.853 1.00 0.00 ? ? ? ? ? 21 ILE A CB 5 ATOM 9493 C CG1 . ILE A 1 21 ? 3.811 -4.346 -3.396 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 5 ATOM 9494 C CG2 . ILE A 1 21 ? 2.555 -2.231 -2.774 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 5 ATOM 9495 C CD1 . ILE A 1 21 ? 3.659 -4.638 -1.902 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 5 ATOM 9496 H H . ILE A 1 21 ? 2.123 -5.003 -5.977 1.00 0.00 ? ? ? ? ? 21 ILE A H 5 ATOM 9497 H HA . ILE A 1 21 ? 0.951 -4.221 -3.403 1.00 0.00 ? ? ? ? ? 21 ILE A HA 5 ATOM 9498 H HB . ILE A 1 21 ? 3.245 -2.774 -4.709 1.00 0.00 ? ? ? ? ? 21 ILE A HB 5 ATOM 9499 H HG12 . ILE A 1 21 ? 3.664 -5.263 -3.967 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 5 ATOM 9500 H HG13 . ILE A 1 21 ? 4.825 -4.002 -3.601 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 5 ATOM 9501 H HG21 . ILE A 1 21 ? 1.624 -2.457 -2.255 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 5 ATOM 9502 H HG22 . ILE A 1 21 ? 3.379 -2.237 -2.061 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 5 ATOM 9503 H HG23 . ILE A 1 21 ? 2.483 -1.248 -3.238 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 5 ATOM 9504 H HD11 . ILE A 1 21 ? 3.835 -5.698 -1.719 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 5 ATOM 9505 H HD12 . ILE A 1 21 ? 4.382 -4.047 -1.340 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 5 ATOM 9506 H HD13 . ILE A 1 21 ? 2.650 -4.377 -1.582 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 5 ATOM 9507 N N . SER A 1 22 ? -0.516 -2.625 -4.536 1.00 0.00 ? ? ? ? ? 22 SER A N 5 ATOM 9508 C CA . SER A 1 22 ? -1.457 -1.744 -5.206 1.00 0.00 ? ? ? ? ? 22 SER A CA 5 ATOM 9509 C C . SER A 1 22 ? -1.884 -0.619 -4.261 1.00 0.00 ? ? ? ? ? 22 SER A C 5 ATOM 9510 O O . SER A 1 22 ? -2.357 -0.878 -3.155 1.00 0.00 ? ? ? ? ? 22 SER A O 5 ATOM 9511 C CB . SER A 1 22 ? -2.682 -2.518 -5.698 1.00 0.00 ? ? ? ? ? 22 SER A CB 5 ATOM 9512 O OG . SER A 1 22 ? -2.543 -3.922 -5.496 1.00 0.00 ? ? ? ? ? 22 SER A OG 5 ATOM 9513 H H . SER A 1 22 ? -0.783 -2.907 -3.615 1.00 0.00 ? ? ? ? ? 22 SER A H 5 ATOM 9514 H HA . SER A 1 22 ? -0.916 -1.340 -6.062 1.00 0.00 ? ? ? ? ? 22 SER A HA 5 ATOM 9515 H HB2 . SER A 1 22 ? -3.570 -2.163 -5.174 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 5 ATOM 9516 H HB3 . SER A 1 22 ? -2.837 -2.317 -6.758 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 5 ATOM 9517 H HG . SER A 1 22 ? -2.050 -4.098 -4.644 1.00 0.00 ? ? ? ? ? 22 SER A HG 5 ATOM 9518 N N . PRO A 1 23 ? -1.698 0.639 -4.744 1.00 0.00 ? ? ? ? ? 23 PRO A N 5 ATOM 9519 C CA . PRO A 1 23 ? -1.133 0.858 -6.064 1.00 0.00 ? ? ? ? ? 23 PRO A CA 5 ATOM 9520 C C . PRO A 1 23 ? 0.375 0.597 -6.065 1.00 0.00 ? ? ? ? ? 23 PRO A C 5 ATOM 9521 O O . PRO A 1 23 ? 0.906 0.000 -5.129 1.00 0.00 ? ? ? ? ? 23 PRO A O 5 ATOM 9522 C CB . PRO A 1 23 ? -1.487 2.295 -6.410 1.00 0.00 ? ? ? ? ? 23 PRO A CB 5 ATOM 9523 C CG . PRO A 1 23 ? -1.829 2.969 -5.092 1.00 0.00 ? ? ? ? ? 23 PRO A CG 5 ATOM 9524 C CD . PRO A 1 23 ? -2.020 1.881 -4.048 1.00 0.00 ? ? ? ? ? 23 PRO A CD 5 ATOM 9525 H HA . PRO A 1 23 ? -1.522 0.211 -6.720 1.00 0.00 ? ? ? ? ? 23 PRO A HA 5 ATOM 9526 H HB2 . PRO A 1 23 ? -0.652 2.796 -6.900 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 5 ATOM 9527 H HB3 . PRO A 1 23 ? -2.330 2.334 -7.100 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 5 ATOM 9528 H HG2 . PRO A 1 23 ? -1.032 3.650 -4.793 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 5 ATOM 9529 H HG3 . PRO A 1 23 ? -2.736 3.565 -5.192 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 5 ATOM 9530 H HD2 . PRO A 1 23 ? -1.365 2.036 -3.190 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 5 ATOM 9531 H HD3 . PRO A 1 23 ? -3.042 1.870 -3.670 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 5 ATOM 9532 N N . ALA A 1 24 ? 1.023 1.057 -7.125 1.00 0.00 ? ? ? ? ? 24 ALA A N 5 ATOM 9533 C CA . ALA A 1 24 ? 2.458 0.881 -7.260 1.00 0.00 ? ? ? ? ? 24 ALA A CA 5 ATOM 9534 C C . ALA A 1 24 ? 3.173 1.729 -6.206 1.00 0.00 ? ? ? ? ? 24 ALA A C 5 ATOM 9535 O O . ALA A 1 24 ? 3.440 1.258 -5.101 1.00 0.00 ? ? ? ? ? 24 ALA A O 5 ATOM 9536 C CB . ALA A 1 24 ? 2.886 1.241 -8.684 1.00 0.00 ? ? ? ? ? 24 ALA A CB 5 ATOM 9537 H H . ALA A 1 24 ? 0.583 1.542 -7.881 1.00 0.00 ? ? ? ? ? 24 ALA A H 5 ATOM 9538 H HA . ALA A 1 24 ? 2.682 -0.170 -7.081 1.00 0.00 ? ? ? ? ? 24 ALA A HA 5 ATOM 9539 H HB1 . ALA A 1 24 ? 3.785 1.856 -8.650 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 5 ATOM 9540 H HB2 . ALA A 1 24 ? 3.091 0.328 -9.243 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 5 ATOM 9541 H HB3 . ALA A 1 24 ? 2.085 1.794 -9.175 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 5 ATOM 9542 N N . GLU A 1 25 ? 3.463 2.966 -6.584 1.00 0.00 ? ? ? ? ? 25 GLU A N 5 ATOM 9543 C CA . GLU A 1 25 ? 4.141 3.884 -5.685 1.00 0.00 ? ? ? ? ? 25 GLU A CA 5 ATOM 9544 C C . GLU A 1 25 ? 3.492 5.267 -5.749 1.00 0.00 ? ? ? ? ? 25 GLU A C 5 ATOM 9545 O O . GLU A 1 25 ? 4.128 6.237 -6.159 1.00 0.00 ? ? ? ? ? 25 GLU A O 5 ATOM 9546 C CB . GLU A 1 25 ? 5.635 3.963 -6.007 1.00 0.00 ? ? ? ? ? 25 GLU A CB 5 ATOM 9547 C CG . GLU A 1 25 ? 5.860 4.352 -7.470 1.00 0.00 ? ? ? ? ? 25 GLU A CG 5 ATOM 9548 C CD . GLU A 1 25 ? 6.651 3.271 -8.209 1.00 0.00 ? ? ? ? ? 25 GLU A CD 5 ATOM 9549 O OE1 . GLU A 1 25 ? 6.058 2.660 -9.124 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 5 ATOM 9550 O OE2 . GLU A 1 25 ? 7.830 3.079 -7.842 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 5 ATOM 9551 H H . GLU A 1 25 ? 3.242 3.341 -7.484 1.00 0.00 ? ? ? ? ? 25 GLU A H 5 ATOM 9552 H HA . GLU A 1 25 ? 4.013 3.461 -4.688 1.00 0.00 ? ? ? ? ? 25 GLU A HA 5 ATOM 9553 H HB2 . GLU A 1 25 ? 6.112 4.694 -5.355 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 5 ATOM 9554 H HB3 . GLU A 1 25 ? 6.106 3.001 -5.806 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 5 ATOM 9555 H HG2 . GLU A 1 25 ? 4.899 4.505 -7.961 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 5 ATOM 9556 H HG3 . GLU A 1 25 ? 6.398 5.299 -7.519 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 5 ATOM 9557 N N . GLU A 1 26 ? 2.233 5.315 -5.339 1.00 0.00 ? ? ? ? ? 26 GLU A N 5 ATOM 9558 C CA . GLU A 1 26 ? 1.490 6.564 -5.345 1.00 0.00 ? ? ? ? ? 26 GLU A CA 5 ATOM 9559 C C . GLU A 1 26 ? 0.253 6.450 -4.452 1.00 0.00 ? ? ? ? ? 26 GLU A C 5 ATOM 9560 O O . GLU A 1 26 ? -0.734 5.821 -4.830 1.00 0.00 ? ? ? ? ? 26 GLU A O 5 ATOM 9561 C CB . GLU A 1 26 ? 1.103 6.964 -6.770 1.00 0.00 ? ? ? ? ? 26 GLU A CB 5 ATOM 9562 C CG . GLU A 1 26 ? 0.192 5.913 -7.407 1.00 0.00 ? ? ? ? ? 26 GLU A CG 5 ATOM 9563 C CD . GLU A 1 26 ? 0.680 5.541 -8.808 1.00 0.00 ? ? ? ? ? 26 GLU A CD 5 ATOM 9564 O OE1 . GLU A 1 26 ? 1.597 4.694 -8.884 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 5 ATOM 9565 O OE2 . GLU A 1 26 ? 0.126 6.112 -9.772 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 5 ATOM 9566 H H . GLU A 1 26 ? 1.723 4.522 -5.007 1.00 0.00 ? ? ? ? ? 26 GLU A H 5 ATOM 9567 H HA . GLU A 1 26 ? 2.173 7.309 -4.937 1.00 0.00 ? ? ? ? ? 26 GLU A HA 5 ATOM 9568 H HB2 . GLU A 1 26 ? 0.596 7.929 -6.755 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 5 ATOM 9569 H HB3 . GLU A 1 26 ? 2.002 7.086 -7.374 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 5 ATOM 9570 H HG2 . GLU A 1 26 ? 0.165 5.022 -6.779 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 5 ATOM 9571 H HG3 . GLU A 1 26 ? -0.827 6.295 -7.462 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 5 ATOM 9572 N N . LEU A 1 27 ? 0.346 7.070 -3.284 1.00 0.00 ? ? ? ? ? 27 LEU A N 5 ATOM 9573 C CA . LEU A 1 27 ? -0.753 7.046 -2.335 1.00 0.00 ? ? ? ? ? 27 LEU A CA 5 ATOM 9574 C C . LEU A 1 27 ? -1.556 8.342 -2.458 1.00 0.00 ? ? ? ? ? 27 LEU A C 5 ATOM 9575 O O . LEU A 1 27 ? -1.017 9.431 -2.268 1.00 0.00 ? ? ? ? ? 27 LEU A O 5 ATOM 9576 C CB . LEU A 1 27 ? -0.234 6.777 -0.921 1.00 0.00 ? ? ? ? ? 27 LEU A CB 5 ATOM 9577 C CG . LEU A 1 27 ? -0.868 5.592 -0.188 1.00 0.00 ? ? ? ? ? 27 LEU A CG 5 ATOM 9578 C CD1 . LEU A 1 27 ? -0.796 4.321 -1.036 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 5 ATOM 9579 C CD2 . LEU A 1 27 ? -0.234 5.399 1.191 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 5 ATOM 9580 H H . LEU A 1 27 ? 1.153 7.580 -2.985 1.00 0.00 ? ? ? ? ? 27 LEU A H 5 ATOM 9581 H HA . LEU A 1 27 ? -1.400 6.211 -2.605 1.00 0.00 ? ? ? ? ? 27 LEU A HA 5 ATOM 9582 H HB2 . LEU A 1 27 ? 0.842 6.611 -0.975 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 5 ATOM 9583 H HB3 . LEU A 1 27 ? -0.389 7.674 -0.322 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 5 ATOM 9584 H HG . LEU A 1 27 ? -1.923 5.814 -0.029 1.00 0.00 ? ? ? ? ? 27 LEU A HG 5 ATOM 9585 H HD11 . LEU A 1 27 ? -1.784 3.863 -1.089 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 5 ATOM 9586 H HD12 . LEU A 1 27 ? -0.457 4.573 -2.041 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 5 ATOM 9587 H HD13 . LEU A 1 27 ? -0.095 3.620 -0.581 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 5 ATOM 9588 H HD21 . LEU A 1 27 ? -0.958 5.661 1.963 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 5 ATOM 9589 H HD22 . LEU A 1 27 ? 0.063 4.357 1.311 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 5 ATOM 9590 H HD23 . LEU A 1 27 ? 0.642 6.040 1.282 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 5 ATOM 9591 N N . TYR A 1 28 ? -2.833 8.182 -2.777 1.00 0.00 ? ? ? ? ? 28 TYR A N 5 ATOM 9592 C CA . TYR A 1 28 ? -3.715 9.326 -2.928 1.00 0.00 ? ? ? ? ? 28 TYR A CA 5 ATOM 9593 C C . TYR A 1 28 ? -4.766 9.359 -1.816 1.00 0.00 ? ? ? ? ? 28 TYR A C 5 ATOM 9594 O O . TYR A 1 28 ? -5.719 8.581 -1.834 1.00 0.00 ? ? ? ? ? 28 TYR A O 5 ATOM 9595 C CB . TYR A 1 28 ? -4.420 9.140 -4.273 1.00 0.00 ? ? ? ? ? 28 TYR A CB 5 ATOM 9596 C CG . TYR A 1 28 ? -3.797 9.942 -5.418 1.00 0.00 ? ? ? ? ? 28 TYR A CG 5 ATOM 9597 C CD1 . TYR A 1 28 ? -3.510 9.323 -6.618 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 5 ATOM 9598 C CD2 . TYR A 1 28 ? -3.523 11.284 -5.251 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 5 ATOM 9599 C CE1 . TYR A 1 28 ? -2.924 10.077 -7.695 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 5 ATOM 9600 C CE2 . TYR A 1 28 ? -2.937 12.038 -6.329 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 5 ATOM 9601 C CZ . TYR A 1 28 ? -2.667 11.398 -7.497 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 5 ATOM 9602 O OH . TYR A 1 28 ? -2.113 12.111 -8.515 1.00 0.00 ? ? ? ? ? 28 TYR A OH 5 ATOM 9603 H H . TYR A 1 28 ? -3.263 7.293 -2.930 1.00 0.00 ? ? ? ? ? 28 TYR A H 5 ATOM 9604 H HA . TYR A 1 28 ? -3.108 10.229 -2.871 1.00 0.00 ? ? ? ? ? 28 TYR A HA 5 ATOM 9605 H HB2 . TYR A 1 28 ? -4.407 8.082 -4.535 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 5 ATOM 9606 H HB3 . TYR A 1 28 ? -5.465 9.429 -4.168 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 5 ATOM 9607 H HD1 . TYR A 1 28 ? -3.726 8.262 -6.749 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 5 ATOM 9608 H HD2 . TYR A 1 28 ? -3.750 11.773 -4.304 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 5 ATOM 9609 H HE1 . TYR A 1 28 ? -2.692 9.601 -8.647 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 5 ATOM 9610 H HE2 . TYR A 1 28 ? -2.716 13.099 -6.210 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 5 ATOM 9611 H HH . TYR A 1 28 ? -2.829 12.578 -9.034 1.00 0.00 ? ? ? ? ? 28 TYR A HH 5 ATOM 9612 N N . PHE A 1 29 ? -4.556 10.267 -0.874 1.00 0.00 ? ? ? ? ? 29 PHE A N 5 ATOM 9613 C CA . PHE A 1 29 ? -5.473 10.412 0.243 1.00 0.00 ? ? ? ? ? 29 PHE A CA 5 ATOM 9614 C C . PHE A 1 29 ? -6.555 11.448 -0.066 1.00 0.00 ? ? ? ? ? 29 PHE A C 5 ATOM 9615 O O . PHE A 1 29 ? -6.371 12.638 0.186 1.00 0.00 ? ? ? ? ? 29 PHE A O 5 ATOM 9616 C CB . PHE A 1 29 ? -4.649 10.894 1.439 1.00 0.00 ? ? ? ? ? 29 PHE A CB 5 ATOM 9617 C CG . PHE A 1 29 ? -3.597 9.890 1.915 1.00 0.00 ? ? ? ? ? 29 PHE A CG 5 ATOM 9618 C CD1 . PHE A 1 29 ? -3.899 9.009 2.907 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 5 ATOM 9619 C CD2 . PHE A 1 29 ? -2.361 9.878 1.348 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 5 ATOM 9620 C CE1 . PHE A 1 29 ? -2.923 8.077 3.349 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 5 ATOM 9621 C CE2 . PHE A 1 29 ? -1.386 8.946 1.790 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 5 ATOM 9622 C CZ . PHE A 1 29 ? -1.687 8.065 2.782 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 5 ATOM 9623 H H . PHE A 1 29 ? -3.778 10.896 -0.867 1.00 0.00 ? ? ? ? ? 29 PHE A H 5 ATOM 9624 H HA . PHE A 1 29 ? -5.939 9.440 0.407 1.00 0.00 ? ? ? ? ? 29 PHE A HA 5 ATOM 9625 H HB2 . PHE A 1 29 ? -4.151 11.826 1.171 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 5 ATOM 9626 H HB3 . PHE A 1 29 ? -5.323 11.118 2.265 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 5 ATOM 9627 H HD1 . PHE A 1 29 ? -4.889 9.018 3.361 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 5 ATOM 9628 H HD2 . PHE A 1 29 ? -2.120 10.584 0.553 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 5 ATOM 9629 H HE1 . PHE A 1 29 ? -3.165 7.371 4.144 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 5 ATOM 9630 H HE2 . PHE A 1 29 ? -0.395 8.937 1.336 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 5 ATOM 9631 H HZ . PHE A 1 29 ? -0.938 7.350 3.121 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 5 ATOM 9632 N N . GLY A 1 30 ? -7.661 10.958 -0.607 1.00 0.00 ? ? ? ? ? 30 GLY A N 5 ATOM 9633 C CA . GLY A 1 30 ? -8.773 11.827 -0.953 1.00 0.00 ? ? ? ? ? 30 GLY A CA 5 ATOM 9634 C C . GLY A 1 30 ? -9.850 11.059 -1.723 1.00 0.00 ? ? ? ? ? 30 GLY A C 5 ATOM 9635 O O . GLY A 1 30 ? -9.775 10.935 -2.944 1.00 0.00 ? ? ? ? ? 30 GLY A O 5 ATOM 9636 H H . GLY A 1 30 ? -7.803 9.989 -0.809 1.00 0.00 ? ? ? ? ? 30 GLY A H 5 ATOM 9637 H HA2 . GLY A 1 30 ? -9.203 12.252 -0.046 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 5 ATOM 9638 H HA3 . GLY A 1 30 ? -8.414 12.660 -1.557 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 5 ATOM 9639 N N . SER A 1 31 ? -10.826 10.564 -0.976 1.00 0.00 ? ? ? ? ? 31 SER A N 5 ATOM 9640 C CA . SER A 1 31 ? -11.917 9.812 -1.573 1.00 0.00 ? ? ? ? ? 31 SER A CA 5 ATOM 9641 C C . SER A 1 31 ? -12.989 10.770 -2.095 1.00 0.00 ? ? ? ? ? 31 SER A C 5 ATOM 9642 O O . SER A 1 31 ? -13.018 11.940 -1.717 1.00 0.00 ? ? ? ? ? 31 SER A O 5 ATOM 9643 C CB . SER A 1 31 ? -12.524 8.831 -0.568 1.00 0.00 ? ? ? ? ? 31 SER A CB 5 ATOM 9644 O OG . SER A 1 31 ? -13.126 7.711 -1.212 1.00 0.00 ? ? ? ? ? 31 SER A OG 5 ATOM 9645 H H . SER A 1 31 ? -10.879 10.670 0.017 1.00 0.00 ? ? ? ? ? 31 SER A H 5 ATOM 9646 H HA . SER A 1 31 ? -11.467 9.256 -2.396 1.00 0.00 ? ? ? ? ? 31 SER A HA 5 ATOM 9647 H HB2 . SER A 1 31 ? -11.747 8.483 0.113 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 5 ATOM 9648 H HB3 . SER A 1 31 ? -13.270 9.346 0.036 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 5 ATOM 9649 H HG . SER A 1 31 ? -13.908 7.390 -0.679 1.00 0.00 ? ? ? ? ? 31 SER A HG 5 ATOM 9650 N N . ILE A 1 32 ? -13.846 10.237 -2.954 1.00 0.00 ? ? ? ? ? 32 ILE A N 5 ATOM 9651 C CA . ILE A 1 32 ? -14.918 11.031 -3.531 1.00 0.00 ? ? ? ? ? 32 ILE A CA 5 ATOM 9652 C C . ILE A 1 32 ? -15.518 11.932 -2.450 1.00 0.00 ? ? ? ? ? 32 ILE A C 5 ATOM 9653 O O . ILE A 1 32 ? -15.661 11.518 -1.300 1.00 0.00 ? ? ? ? ? 32 ILE A O 5 ATOM 9654 C CB . ILE A 1 32 ? -15.944 10.127 -4.217 1.00 0.00 ? ? ? ? ? 32 ILE A CB 5 ATOM 9655 C CG1 . ILE A 1 32 ? -15.264 9.185 -5.214 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 5 ATOM 9656 C CG2 . ILE A 1 32 ? -17.051 10.953 -4.874 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 5 ATOM 9657 C CD1 . ILE A 1 32 ? -15.431 7.724 -4.789 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 5 ATOM 9658 H H . ILE A 1 32 ? -13.816 9.284 -3.256 1.00 0.00 ? ? ? ? ? 32 ILE A H 5 ATOM 9659 H HA . ILE A 1 32 ? -14.478 11.663 -4.302 1.00 0.00 ? ? ? ? ? 32 ILE A HA 5 ATOM 9660 H HB . ILE A 1 32 ? -16.415 9.505 -3.456 1.00 0.00 ? ? ? ? ? 32 ILE A HB 5 ATOM 9661 H HG12 . ILE A 1 32 ? -15.692 9.330 -6.206 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 5 ATOM 9662 H HG13 . ILE A 1 32 ? -14.204 9.428 -5.285 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 5 ATOM 9663 H HG21 . ILE A 1 32 ? -16.883 10.996 -5.950 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 5 ATOM 9664 H HG22 . ILE A 1 32 ? -18.017 10.490 -4.675 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 5 ATOM 9665 H HG23 . ILE A 1 32 ? -17.042 11.963 -4.464 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 5 ATOM 9666 H HD11 . ILE A 1 32 ? -15.353 7.650 -3.704 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 5 ATOM 9667 H HD12 . ILE A 1 32 ? -16.408 7.362 -5.108 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 5 ATOM 9668 H HD13 . ILE A 1 32 ? -14.650 7.120 -5.251 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 5 ATOM 9669 N N . GLU A 1 33 ? -15.854 13.147 -2.857 1.00 0.00 ? ? ? ? ? 33 GLU A N 5 ATOM 9670 C CA . GLU A 1 33 ? -16.436 14.110 -1.937 1.00 0.00 ? ? ? ? ? 33 GLU A CA 5 ATOM 9671 C C . GLU A 1 33 ? -15.376 14.617 -0.958 1.00 0.00 ? ? ? ? ? 33 GLU A C 5 ATOM 9672 O O . GLU A 1 33 ? -14.184 14.375 -1.148 1.00 0.00 ? ? ? ? ? 33 GLU A O 5 ATOM 9673 C CB . GLU A 1 33 ? -17.627 13.505 -1.191 1.00 0.00 ? ? ? ? ? 33 GLU A CB 5 ATOM 9674 C CG . GLU A 1 33 ? -18.751 14.530 -1.030 1.00 0.00 ? ? ? ? ? 33 GLU A CG 5 ATOM 9675 C CD . GLU A 1 33 ? -19.103 14.730 0.446 1.00 0.00 ? ? ? ? ? 33 GLU A CD 5 ATOM 9676 O OE1 . GLU A 1 33 ? -18.766 15.815 0.968 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 5 ATOM 9677 O OE2 . GLU A 1 33 ? -19.702 13.795 1.018 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 5 ATOM 9678 H H . GLU A 1 33 ? -15.735 13.476 -3.793 1.00 0.00 ? ? ? ? ? 33 GLU A H 5 ATOM 9679 H HA . GLU A 1 33 ? -16.786 14.932 -2.562 1.00 0.00 ? ? ? ? ? 33 GLU A HA 5 ATOM 9680 H HB2 . GLU A 1 33 ? -17.998 12.635 -1.734 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 5 ATOM 9681 H HB3 . GLU A 1 33 ? -17.306 13.155 -0.210 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 5 ATOM 9682 H HG2 . GLU A 1 33 ? -18.447 15.481 -1.467 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 5 ATOM 9683 H HG3 . GLU A 1 33 ? -19.634 14.196 -1.576 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 5 ATOM 9684 N N . SER A 1 34 ? -15.846 15.310 0.068 1.00 0.00 ? ? ? ? ? 34 SER A N 5 ATOM 9685 C CA . SER A 1 34 ? -14.953 15.853 1.077 1.00 0.00 ? ? ? ? ? 34 SER A CA 5 ATOM 9686 C C . SER A 1 34 ? -15.083 15.054 2.376 1.00 0.00 ? ? ? ? ? 34 SER A C 5 ATOM 9687 O O . SER A 1 34 ? -14.793 15.567 3.456 1.00 0.00 ? ? ? ? ? 34 SER A O 5 ATOM 9688 C CB . SER A 1 34 ? -15.246 17.333 1.333 1.00 0.00 ? ? ? ? ? 34 SER A CB 5 ATOM 9689 O OG . SER A 1 34 ? -14.074 18.052 1.706 1.00 0.00 ? ? ? ? ? 34 SER A OG 5 ATOM 9690 H H . SER A 1 34 ? -16.817 15.502 0.215 1.00 0.00 ? ? ? ? ? 34 SER A H 5 ATOM 9691 H HA . SER A 1 34 ? -13.951 15.748 0.662 1.00 0.00 ? ? ? ? ? 34 SER A HA 5 ATOM 9692 H HB2 . SER A 1 34 ? -15.674 17.778 0.435 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 5 ATOM 9693 H HB3 . SER A 1 34 ? -15.993 17.424 2.122 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 5 ATOM 9694 H HG . SER A 1 34 ? -14.208 18.489 2.595 1.00 0.00 ? ? ? ? ? 34 SER A HG 5 ATOM 9695 N N . GLY A 1 35 ? -15.519 13.812 2.228 1.00 0.00 ? ? ? ? ? 35 GLY A N 5 ATOM 9696 C CA . GLY A 1 35 ? -15.691 12.937 3.375 1.00 0.00 ? ? ? ? ? 35 GLY A CA 5 ATOM 9697 C C . GLY A 1 35 ? -14.359 12.703 4.090 1.00 0.00 ? ? ? ? ? 35 GLY A C 5 ATOM 9698 O O . GLY A 1 35 ? -13.932 13.525 4.900 1.00 0.00 ? ? ? ? ? 35 GLY A O 5 ATOM 9699 H H . GLY A 1 35 ? -15.753 13.403 1.345 1.00 0.00 ? ? ? ? ? 35 GLY A H 5 ATOM 9700 H HA2 . GLY A 1 35 ? -16.408 13.377 4.068 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 5 ATOM 9701 H HA3 . GLY A 1 35 ? -16.106 11.983 3.050 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 5 ATOM 9702 N N . GLU A 1 36 ? -13.739 11.578 3.766 1.00 0.00 ? ? ? ? ? 36 GLU A N 5 ATOM 9703 C CA . GLU A 1 36 ? -12.465 11.225 4.367 1.00 0.00 ? ? ? ? ? 36 GLU A CA 5 ATOM 9704 C C . GLU A 1 36 ? -11.369 11.178 3.300 1.00 0.00 ? ? ? ? ? 36 GLU A C 5 ATOM 9705 O O . GLU A 1 36 ? -11.659 11.217 2.106 1.00 0.00 ? ? ? ? ? 36 GLU A O 5 ATOM 9706 C CB . GLU A 1 36 ? -12.560 9.894 5.115 1.00 0.00 ? ? ? ? ? 36 GLU A CB 5 ATOM 9707 C CG . GLU A 1 36 ? -12.542 10.112 6.629 1.00 0.00 ? ? ? ? ? 36 GLU A CG 5 ATOM 9708 C CD . GLU A 1 36 ? -11.572 9.144 7.311 1.00 0.00 ? ? ? ? ? 36 GLU A CD 5 ATOM 9709 O OE1 . GLU A 1 36 ? -11.921 7.946 7.379 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 5 ATOM 9710 O OE2 . GLU A 1 36 ? -10.505 9.625 7.748 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 5 ATOM 9711 H H . GLU A 1 36 ? -14.093 10.915 3.107 1.00 0.00 ? ? ? ? ? 36 GLU A H 5 ATOM 9712 H HA . GLU A 1 36 ? -12.251 12.021 5.081 1.00 0.00 ? ? ? ? ? 36 GLU A HA 5 ATOM 9713 H HB2 . GLU A 1 36 ? -13.477 9.378 4.829 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 5 ATOM 9714 H HB3 . GLU A 1 36 ? -11.729 9.250 4.826 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 5 ATOM 9715 H HG2 . GLU A 1 36 ? -12.251 11.139 6.848 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 5 ATOM 9716 H HG3 . GLU A 1 36 ? -13.545 9.972 7.032 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 5 ATOM 9717 N N . LYS A 1 37 ? -10.133 11.094 3.770 1.00 0.00 ? ? ? ? ? 37 LYS A N 5 ATOM 9718 C CA . LYS A 1 37 ? -8.993 11.040 2.871 1.00 0.00 ? ? ? ? ? 37 LYS A CA 5 ATOM 9719 C C . LYS A 1 37 ? -8.098 9.862 3.259 1.00 0.00 ? ? ? ? ? 37 LYS A C 5 ATOM 9720 O O . LYS A 1 37 ? -6.962 10.056 3.691 1.00 0.00 ? ? ? ? ? 37 LYS A O 5 ATOM 9721 C CB . LYS A 1 37 ? -8.264 12.385 2.849 1.00 0.00 ? ? ? ? ? 37 LYS A CB 5 ATOM 9722 C CG . LYS A 1 37 ? -9.248 13.538 2.641 1.00 0.00 ? ? ? ? ? 37 LYS A CG 5 ATOM 9723 C CD . LYS A 1 37 ? -8.520 14.805 2.186 1.00 0.00 ? ? ? ? ? 37 LYS A CD 5 ATOM 9724 C CE . LYS A 1 37 ? -9.156 15.377 0.918 1.00 0.00 ? ? ? ? ? 37 LYS A CE 5 ATOM 9725 N NZ . LYS A 1 37 ? -9.752 16.704 1.191 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 5 ATOM 9726 H H . LYS A 1 37 ? -9.906 11.062 4.743 1.00 0.00 ? ? ? ? ? 37 LYS A H 5 ATOM 9727 H HA . LYS A 1 37 ? -9.377 10.865 1.866 1.00 0.00 ? ? ? ? ? 37 LYS A HA 5 ATOM 9728 H HB2 . LYS A 1 37 ? -7.725 12.527 3.786 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 5 ATOM 9729 H HB3 . LYS A 1 37 ? -7.521 12.388 2.052 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 5 ATOM 9730 H HG2 . LYS A 1 37 ? -9.993 13.256 1.897 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 5 ATOM 9731 H HG3 . LYS A 1 37 ? -9.784 13.736 3.570 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 5 ATOM 9732 H HD2 . LYS A 1 37 ? -8.549 15.551 2.981 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 5 ATOM 9733 H HD3 . LYS A 1 37 ? -7.470 14.578 2.001 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 5 ATOM 9734 H HE2 . LYS A 1 37 ? -8.403 15.465 0.134 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 5 ATOM 9735 H HE3 . LYS A 1 37 ? -9.922 14.696 0.549 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 5 ATOM 9736 H HZ1 . LYS A 1 37 ? -9.390 17.062 2.052 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 5 ATOM 9737 H HZ2 . LYS A 1 37 ? -9.523 17.332 0.447 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 5 ATOM 9738 H HZ3 . LYS A 1 37 ? -10.746 16.615 1.258 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 5 ATOM 9739 N N . LYS A 1 38 ? -8.642 8.666 3.091 1.00 0.00 ? ? ? ? ? 38 LYS A N 5 ATOM 9740 C CA . LYS A 1 38 ? -7.907 7.456 3.419 1.00 0.00 ? ? ? ? ? 38 LYS A CA 5 ATOM 9741 C C . LYS A 1 38 ? -7.743 6.606 2.157 1.00 0.00 ? ? ? ? ? 38 LYS A C 5 ATOM 9742 O O . LYS A 1 38 ? -8.596 6.633 1.271 1.00 0.00 ? ? ? ? ? 38 LYS A O 5 ATOM 9743 C CB . LYS A 1 38 ? -8.581 6.715 4.575 1.00 0.00 ? ? ? ? ? 38 LYS A CB 5 ATOM 9744 C CG . LYS A 1 38 ? -8.039 5.290 4.704 1.00 0.00 ? ? ? ? ? 38 LYS A CG 5 ATOM 9745 C CD . LYS A 1 38 ? -8.883 4.307 3.890 1.00 0.00 ? ? ? ? ? 38 LYS A CD 5 ATOM 9746 C CE . LYS A 1 38 ? -10.062 3.784 4.713 1.00 0.00 ? ? ? ? ? 38 LYS A CE 5 ATOM 9747 N NZ . LYS A 1 38 ? -11.339 4.046 4.012 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 5 ATOM 9748 H H . LYS A 1 38 ? -9.566 8.516 2.739 1.00 0.00 ? ? ? ? ? 38 LYS A H 5 ATOM 9749 H HA . LYS A 1 38 ? -6.918 7.758 3.763 1.00 0.00 ? ? ? ? ? 38 LYS A HA 5 ATOM 9750 H HB2 . LYS A 1 38 ? -8.414 7.257 5.506 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 5 ATOM 9751 H HB3 . LYS A 1 38 ? -9.659 6.685 4.413 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 5 ATOM 9752 H HG2 . LYS A 1 38 ? -7.005 5.258 4.362 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 5 ATOM 9753 H HG3 . LYS A 1 38 ? -8.037 4.992 5.753 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 5 ATOM 9754 H HD2 . LYS A 1 38 ? -9.252 4.798 2.990 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 5 ATOM 9755 H HD3 . LYS A 1 38 ? -8.262 3.472 3.565 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 5 ATOM 9756 H HE2 . LYS A 1 38 ? -9.947 2.714 4.884 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 5 ATOM 9757 H HE3 . LYS A 1 38 ? -10.072 4.264 5.691 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 5 ATOM 9758 H HZ1 . LYS A 1 38 ? -11.332 3.589 3.123 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 5 ATOM 9759 H HZ2 . LYS A 1 38 ? -12.098 3.696 4.561 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 5 ATOM 9760 H HZ3 . LYS A 1 38 ? -11.451 5.031 3.879 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 5 ATOM 9761 N N . THR A 1 39 ? -6.641 5.872 2.115 1.00 0.00 ? ? ? ? ? 39 THR A N 5 ATOM 9762 C CA . THR A 1 39 ? -6.354 5.016 0.977 1.00 0.00 ? ? ? ? ? 39 THR A CA 5 ATOM 9763 C C . THR A 1 39 ? -6.342 3.547 1.404 1.00 0.00 ? ? ? ? ? 39 THR A C 5 ATOM 9764 O O . THR A 1 39 ? -6.197 3.242 2.586 1.00 0.00 ? ? ? ? ? 39 THR A O 5 ATOM 9765 C CB . THR A 1 39 ? -5.035 5.480 0.357 1.00 0.00 ? ? ? ? ? 39 THR A CB 5 ATOM 9766 O OG1 . THR A 1 39 ? -4.998 4.827 -0.909 1.00 0.00 ? ? ? ? ? 39 THR A OG1 5 ATOM 9767 C CG2 . THR A 1 39 ? -3.814 4.929 1.096 1.00 0.00 ? ? ? ? ? 39 THR A CG2 5 ATOM 9768 H H . THR A 1 39 ? -5.952 5.856 2.840 1.00 0.00 ? ? ? ? ? 39 THR A H 5 ATOM 9769 H HA . THR A 1 39 ? -7.158 5.131 0.250 1.00 0.00 ? ? ? ? ? 39 THR A HA 5 ATOM 9770 H HB . THR A 1 39 ? -4.995 6.568 0.295 1.00 0.00 ? ? ? ? ? 39 THR A HB 5 ATOM 9771 H HG1 . THR A 1 39 ? -4.392 5.322 -1.532 1.00 0.00 ? ? ? ? ? 39 THR A HG1 5 ATOM 9772 H HG21 . THR A 1 39 ? -3.203 4.348 0.406 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 5 ATOM 9773 H HG22 . THR A 1 39 ? -3.227 5.756 1.494 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 5 ATOM 9774 H HG23 . THR A 1 39 ? -4.144 4.290 1.916 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 5 ATOM 9775 N N . LEU A 1 40 ? -6.495 2.676 0.417 1.00 0.00 ? ? ? ? ? 40 LEU A N 5 ATOM 9776 C CA . LEU A 1 40 ? -6.503 1.246 0.676 1.00 0.00 ? ? ? ? ? 40 LEU A CA 5 ATOM 9777 C C . LEU A 1 40 ? -5.503 0.558 -0.256 1.00 0.00 ? ? ? ? ? 40 LEU A C 5 ATOM 9778 O O . LEU A 1 40 ? -5.623 0.648 -1.477 1.00 0.00 ? ? ? ? ? 40 LEU A O 5 ATOM 9779 C CB . LEU A 1 40 ? -7.924 0.690 0.570 1.00 0.00 ? ? ? ? ? 40 LEU A CB 5 ATOM 9780 C CG . LEU A 1 40 ? -8.118 -0.750 1.048 1.00 0.00 ? ? ? ? ? 40 LEU A CG 5 ATOM 9781 C CD1 . LEU A 1 40 ? -7.009 -1.160 2.018 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 5 ATOM 9782 C CD2 . LEU A 1 40 ? -9.510 -0.944 1.654 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 5 ATOM 9783 H H . LEU A 1 40 ? -6.612 2.933 -0.542 1.00 0.00 ? ? ? ? ? 40 LEU A H 5 ATOM 9784 H HA . LEU A 1 40 ? -6.175 1.098 1.705 1.00 0.00 ? ? ? ? ? 40 LEU A HA 5 ATOM 9785 H HB2 . LEU A 1 40 ? -8.589 1.336 1.145 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 5 ATOM 9786 H HB3 . LEU A 1 40 ? -8.241 0.753 -0.471 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 5 ATOM 9787 H HG . LEU A 1 40 ? -8.050 -1.409 0.182 1.00 0.00 ? ? ? ? ? 40 LEU A HG 5 ATOM 9788 H HD11 . LEU A 1 40 ? -7.265 -2.113 2.481 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 5 ATOM 9789 H HD12 . LEU A 1 40 ? -6.070 -1.262 1.473 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 5 ATOM 9790 H HD13 . LEU A 1 40 ? -6.900 -0.398 2.790 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 5 ATOM 9791 H HD21 . LEU A 1 40 ? -9.649 -1.992 1.918 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 5 ATOM 9792 H HD22 . LEU A 1 40 ? -9.605 -0.328 2.548 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 5 ATOM 9793 H HD23 . LEU A 1 40 ? -10.267 -0.649 0.927 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 5 ATOM 9794 N N . ILE A 1 41 ? -4.538 -0.113 0.356 1.00 0.00 ? ? ? ? ? 41 ILE A N 5 ATOM 9795 C CA . ILE A 1 41 ? -3.518 -0.816 -0.403 1.00 0.00 ? ? ? ? ? 41 ILE A CA 5 ATOM 9796 C C . ILE A 1 41 ? -3.983 -2.249 -0.669 1.00 0.00 ? ? ? ? ? 41 ILE A C 5 ATOM 9797 O O . ILE A 1 41 ? -4.600 -2.875 0.192 1.00 0.00 ? ? ? ? ? 41 ILE A O 5 ATOM 9798 C CB . ILE A 1 41 ? -2.166 -0.730 0.308 1.00 0.00 ? ? ? ? ? 41 ILE A CB 5 ATOM 9799 C CG1 . ILE A 1 41 ? -1.810 0.722 0.634 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 5 ATOM 9800 C CG2 . ILE A 1 41 ? -1.072 -1.419 -0.509 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 5 ATOM 9801 C CD1 . ILE A 1 41 ? -0.617 0.792 1.590 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 5 ATOM 9802 H H . ILE A 1 41 ? -4.447 -0.181 1.350 1.00 0.00 ? ? ? ? ? 41 ILE A H 5 ATOM 9803 H HA . ILE A 1 41 ? -3.412 -0.305 -1.360 1.00 0.00 ? ? ? ? ? 41 ILE A HA 5 ATOM 9804 H HB . ILE A 1 41 ? -2.244 -1.263 1.256 1.00 0.00 ? ? ? ? ? 41 ILE A HB 5 ATOM 9805 H HG12 . ILE A 1 41 ? -1.576 1.258 -0.285 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 5 ATOM 9806 H HG13 . ILE A 1 41 ? -2.669 1.219 1.083 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 5 ATOM 9807 H HG21 . ILE A 1 41 ? -0.356 -0.675 -0.859 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 5 ATOM 9808 H HG22 . ILE A 1 41 ? -0.559 -2.151 0.115 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 5 ATOM 9809 H HG23 . ILE A 1 41 ? -1.520 -1.923 -1.365 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 5 ATOM 9810 H HD11 . ILE A 1 41 ? -0.097 -0.166 1.593 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 5 ATOM 9811 H HD12 . ILE A 1 41 ? 0.067 1.575 1.260 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 5 ATOM 9812 H HD13 . ILE A 1 41 ? -0.970 1.018 2.596 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 5 ATOM 9813 N N . VAL A 1 42 ? -3.669 -2.727 -1.864 1.00 0.00 ? ? ? ? ? 42 VAL A N 5 ATOM 9814 C CA . VAL A 1 42 ? -4.047 -4.075 -2.254 1.00 0.00 ? ? ? ? ? 42 VAL A CA 5 ATOM 9815 C C . VAL A 1 42 ? -2.784 -4.905 -2.493 1.00 0.00 ? ? ? ? ? 42 VAL A C 5 ATOM 9816 O O . VAL A 1 42 ? -1.840 -4.436 -3.127 1.00 0.00 ? ? ? ? ? 42 VAL A O 5 ATOM 9817 C CB . VAL A 1 42 ? -4.971 -4.028 -3.472 1.00 0.00 ? ? ? ? ? 42 VAL A CB 5 ATOM 9818 C CG1 . VAL A 1 42 ? -5.596 -5.399 -3.739 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 5 ATOM 9819 C CG2 . VAL A 1 42 ? -6.051 -2.957 -3.300 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 5 ATOM 9820 H H . VAL A 1 42 ? -3.167 -2.212 -2.558 1.00 0.00 ? ? ? ? ? 42 VAL A H 5 ATOM 9821 H HA . VAL A 1 42 ? -4.603 -4.514 -1.425 1.00 0.00 ? ? ? ? ? 42 VAL A HA 5 ATOM 9822 H HB . VAL A 1 42 ? -4.369 -3.759 -4.340 1.00 0.00 ? ? ? ? ? 42 VAL A HB 5 ATOM 9823 H HG11 . VAL A 1 42 ? -6.402 -5.295 -4.467 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 5 ATOM 9824 H HG12 . VAL A 1 42 ? -4.836 -6.074 -4.133 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 5 ATOM 9825 H HG13 . VAL A 1 42 ? -5.996 -5.803 -2.810 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 5 ATOM 9826 H HG21 . VAL A 1 42 ? -5.650 -1.987 -3.594 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 5 ATOM 9827 H HG22 . VAL A 1 42 ? -6.908 -3.202 -3.927 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 5 ATOM 9828 H HG23 . VAL A 1 42 ? -6.363 -2.921 -2.256 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 5 ATOM 9829 N N . LEU A 1 43 ? -2.808 -6.124 -1.975 1.00 0.00 ? ? ? ? ? 43 LEU A N 5 ATOM 9830 C CA . LEU A 1 43 ? -1.677 -7.023 -2.124 1.00 0.00 ? ? ? ? ? 43 LEU A CA 5 ATOM 9831 C C . LEU A 1 43 ? -2.150 -8.329 -2.766 1.00 0.00 ? ? ? ? ? 43 LEU A C 5 ATOM 9832 O O . LEU A 1 43 ? -2.827 -9.131 -2.124 1.00 0.00 ? ? ? ? ? 43 LEU A O 5 ATOM 9833 C CB . LEU A 1 43 ? -0.967 -7.219 -0.783 1.00 0.00 ? ? ? ? ? 43 LEU A CB 5 ATOM 9834 C CG . LEU A 1 43 ? -0.585 -5.942 -0.033 1.00 0.00 ? ? ? ? ? 43 LEU A CG 5 ATOM 9835 C CD1 . LEU A 1 43 ? -0.303 -6.235 1.442 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 5 ATOM 9836 C CD2 . LEU A 1 43 ? 0.592 -5.239 -0.713 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 5 ATOM 9837 H H . LEU A 1 43 ? -3.580 -6.498 -1.461 1.00 0.00 ? ? ? ? ? 43 LEU A H 5 ATOM 9838 H HA . LEU A 1 43 ? -0.966 -6.545 -2.798 1.00 0.00 ? ? ? ? ? 43 LEU A HA 5 ATOM 9839 H HB2 . LEU A 1 43 ? -1.611 -7.817 -0.138 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 5 ATOM 9840 H HB3 . LEU A 1 43 ? -0.061 -7.801 -0.956 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 5 ATOM 9841 H HG . LEU A 1 43 ? -1.432 -5.258 -0.070 1.00 0.00 ? ? ? ? ? 43 LEU A HG 5 ATOM 9842 H HD11 . LEU A 1 43 ? 0.203 -7.196 1.531 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 5 ATOM 9843 H HD12 . LEU A 1 43 ? 0.332 -5.450 1.853 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 5 ATOM 9844 H HD13 . LEU A 1 43 ? -1.244 -6.266 1.992 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 5 ATOM 9845 H HD21 . LEU A 1 43 ? 0.248 -4.755 -1.627 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 5 ATOM 9846 H HD22 . LEU A 1 43 ? 1.006 -4.489 -0.039 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 5 ATOM 9847 H HD23 . LEU A 1 43 ? 1.362 -5.972 -0.957 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 5 ATOM 9848 N N . THR A 1 44 ? -1.776 -8.502 -4.025 1.00 0.00 ? ? ? ? ? 44 THR A N 5 ATOM 9849 C CA . THR A 1 44 ? -2.154 -9.697 -4.761 1.00 0.00 ? ? ? ? ? 44 THR A CA 5 ATOM 9850 C C . THR A 1 44 ? -1.019 -10.722 -4.732 1.00 0.00 ? ? ? ? ? 44 THR A C 5 ATOM 9851 O O . THR A 1 44 ? -0.005 -10.550 -5.405 1.00 0.00 ? ? ? ? ? 44 THR A O 5 ATOM 9852 C CB . THR A 1 44 ? -2.555 -9.274 -6.175 1.00 0.00 ? ? ? ? ? 44 THR A CB 5 ATOM 9853 O OG1 . THR A 1 44 ? -3.923 -8.895 -6.050 1.00 0.00 ? ? ? ? ? 44 THR A OG1 5 ATOM 9854 C CG2 . THR A 1 44 ? -2.582 -10.451 -7.153 1.00 0.00 ? ? ? ? ? 44 THR A CG2 5 ATOM 9855 H H . THR A 1 44 ? -1.226 -7.845 -4.540 1.00 0.00 ? ? ? ? ? 44 THR A H 5 ATOM 9856 H HA . THR A 1 44 ? -3.009 -10.152 -4.261 1.00 0.00 ? ? ? ? ? 44 THR A HA 5 ATOM 9857 H HB . THR A 1 44 ? -1.907 -8.478 -6.542 1.00 0.00 ? ? ? ? ? 44 THR A HB 5 ATOM 9858 H HG1 . THR A 1 44 ? -4.003 -8.091 -5.462 1.00 0.00 ? ? ? ? ? 44 THR A HG1 5 ATOM 9859 H HG21 . THR A 1 44 ? -2.341 -11.371 -6.621 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 5 ATOM 9860 H HG22 . THR A 1 44 ? -3.576 -10.535 -7.593 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 5 ATOM 9861 H HG23 . THR A 1 44 ? -1.848 -10.284 -7.942 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 5 ATOM 9862 N N . ASN A 1 45 ? -1.229 -11.767 -3.945 1.00 0.00 ? ? ? ? ? 45 ASN A N 5 ATOM 9863 C CA . ASN A 1 45 ? -0.236 -12.821 -3.819 1.00 0.00 ? ? ? ? ? 45 ASN A CA 5 ATOM 9864 C C . ASN A 1 45 ? -0.239 -13.672 -5.090 1.00 0.00 ? ? ? ? ? 45 ASN A C 5 ATOM 9865 O O . ASN A 1 45 ? -1.067 -14.570 -5.238 1.00 0.00 ? ? ? ? ? 45 ASN A O 5 ATOM 9866 C CB . ASN A 1 45 ? -0.552 -13.737 -2.635 1.00 0.00 ? ? ? ? ? 45 ASN A CB 5 ATOM 9867 C CG . ASN A 1 45 ? 0.728 -14.337 -2.049 1.00 0.00 ? ? ? ? ? 45 ASN A CG 5 ATOM 9868 O OD1 . ASN A 1 45 ? 1.833 -13.908 -2.337 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 5 ATOM 9869 N ND2 . ASN A 1 45 ? 0.517 -15.350 -1.214 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 5 ATOM 9870 H H . ASN A 1 45 ? -2.057 -11.900 -3.400 1.00 0.00 ? ? ? ? ? 45 ASN A H 5 ATOM 9871 H HA . ASN A 1 45 ? 0.711 -12.304 -3.665 1.00 0.00 ? ? ? ? ? 45 ASN A HA 5 ATOM 9872 H HB2 . ASN A 1 45 ? -1.080 -13.174 -1.865 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 5 ATOM 9873 H HB3 . ASN A 1 45 ? -1.218 -14.537 -2.958 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 5 ATOM 9874 H HD21 . ASN A 1 45 ? -0.416 -15.653 -1.020 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 5 ATOM 9875 H HD22 . ASN A 1 45 ? 1.292 -15.809 -0.779 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 5 ATOM 9876 N N . VAL A 1 46 ? 0.697 -13.361 -5.974 1.00 0.00 ? ? ? ? ? 46 VAL A N 5 ATOM 9877 C CA . VAL A 1 46 ? 0.813 -14.087 -7.228 1.00 0.00 ? ? ? ? ? 46 VAL A CA 5 ATOM 9878 C C . VAL A 1 46 ? 1.329 -15.500 -6.948 1.00 0.00 ? ? ? ? ? 46 VAL A C 5 ATOM 9879 O O . VAL A 1 46 ? 0.891 -16.461 -7.580 1.00 0.00 ? ? ? ? ? 46 VAL A O 5 ATOM 9880 C CB . VAL A 1 46 ? 1.699 -13.309 -8.203 1.00 0.00 ? ? ? ? ? 46 VAL A CB 5 ATOM 9881 C CG1 . VAL A 1 46 ? 1.003 -12.032 -8.677 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 5 ATOM 9882 C CG2 . VAL A 1 46 ? 3.058 -12.993 -7.575 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 5 ATOM 9883 H H . VAL A 1 46 ? 1.367 -12.630 -5.846 1.00 0.00 ? ? ? ? ? 46 VAL A H 5 ATOM 9884 H HA . VAL A 1 46 ? -0.185 -14.157 -7.661 1.00 0.00 ? ? ? ? ? 46 VAL A HA 5 ATOM 9885 H HB . VAL A 1 46 ? 1.872 -13.940 -9.075 1.00 0.00 ? ? ? ? ? 46 VAL A HB 5 ATOM 9886 H HG11 . VAL A 1 46 ? 0.009 -12.277 -9.051 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 5 ATOM 9887 H HG12 . VAL A 1 46 ? 0.916 -11.335 -7.844 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 5 ATOM 9888 H HG13 . VAL A 1 46 ? 1.589 -11.574 -9.474 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 5 ATOM 9889 H HG21 . VAL A 1 46 ? 3.427 -13.871 -7.045 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 5 ATOM 9890 H HG22 . VAL A 1 46 ? 3.765 -12.718 -8.358 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 5 ATOM 9891 H HG23 . VAL A 1 46 ? 2.951 -12.164 -6.875 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 5 ATOM 9892 N N . THR A 1 47 ? 2.251 -15.582 -6.001 1.00 0.00 ? ? ? ? ? 47 THR A N 5 ATOM 9893 C CA . THR A 1 47 ? 2.831 -16.862 -5.630 1.00 0.00 ? ? ? ? ? 47 THR A CA 5 ATOM 9894 C C . THR A 1 47 ? 1.730 -17.896 -5.386 1.00 0.00 ? ? ? ? ? 47 THR A C 5 ATOM 9895 O O . THR A 1 47 ? 0.567 -17.538 -5.205 1.00 0.00 ? ? ? ? ? 47 THR A O 5 ATOM 9896 C CB . THR A 1 47 ? 3.734 -16.638 -4.416 1.00 0.00 ? ? ? ? ? 47 THR A CB 5 ATOM 9897 O OG1 . THR A 1 47 ? 2.989 -15.750 -3.588 1.00 0.00 ? ? ? ? ? 47 THR A OG1 5 ATOM 9898 C CG2 . THR A 1 47 ? 4.998 -15.849 -4.764 1.00 0.00 ? ? ? ? ? 47 THR A CG2 5 ATOM 9899 H H . THR A 1 47 ? 2.602 -14.796 -5.492 1.00 0.00 ? ? ? ? ? 47 THR A H 5 ATOM 9900 H HA . THR A 1 47 ? 3.429 -17.224 -6.467 1.00 0.00 ? ? ? ? ? 47 THR A HA 5 ATOM 9901 H HB . THR A 1 47 ? 3.986 -17.584 -3.938 1.00 0.00 ? ? ? ? ? 47 THR A HB 5 ATOM 9902 H HG1 . THR A 1 47 ? 2.136 -16.186 -3.300 1.00 0.00 ? ? ? ? ? 47 THR A HG1 5 ATOM 9903 H HG21 . THR A 1 47 ? 5.422 -15.422 -3.855 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 5 ATOM 9904 H HG22 . THR A 1 47 ? 5.727 -16.515 -5.226 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 5 ATOM 9905 H HG23 . THR A 1 47 ? 4.747 -15.048 -5.459 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 5 ATOM 9906 N N . LYS A 1 48 ? 2.135 -19.157 -5.388 1.00 0.00 ? ? ? ? ? 48 LYS A N 5 ATOM 9907 C CA . LYS A 1 48 ? 1.198 -20.245 -5.169 1.00 0.00 ? ? ? ? ? 48 LYS A CA 5 ATOM 9908 C C . LYS A 1 48 ? 1.335 -20.748 -3.730 1.00 0.00 ? ? ? ? ? 48 LYS A C 5 ATOM 9909 O O . LYS A 1 48 ? 0.945 -21.874 -3.423 1.00 0.00 ? ? ? ? ? 48 LYS A O 5 ATOM 9910 C CB . LYS A 1 48 ? 1.388 -21.337 -6.223 1.00 0.00 ? ? ? ? ? 48 LYS A CB 5 ATOM 9911 C CG . LYS A 1 48 ? 0.041 -21.794 -6.788 1.00 0.00 ? ? ? ? ? 48 LYS A CG 5 ATOM 9912 C CD . LYS A 1 48 ? -0.517 -20.767 -7.775 1.00 0.00 ? ? ? ? ? 48 LYS A CD 5 ATOM 9913 C CE . LYS A 1 48 ? -1.974 -21.077 -8.123 1.00 0.00 ? ? ? ? ? 48 LYS A CE 5 ATOM 9914 N NZ . LYS A 1 48 ? -2.103 -21.416 -9.558 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 5 ATOM 9915 H H . LYS A 1 48 ? 3.083 -19.439 -5.536 1.00 0.00 ? ? ? ? ? 48 LYS A H 5 ATOM 9916 H HA . LYS A 1 48 ? 0.193 -19.842 -5.299 1.00 0.00 ? ? ? ? ? 48 LYS A HA 5 ATOM 9917 H HB2 . LYS A 1 48 ? 2.017 -20.963 -7.031 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 5 ATOM 9918 H HB3 . LYS A 1 48 ? 1.909 -22.187 -5.782 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 5 ATOM 9919 H HG2 . LYS A 1 48 ? 0.160 -22.756 -7.287 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 5 ATOM 9920 H HG3 . LYS A 1 48 ? -0.667 -21.943 -5.973 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 5 ATOM 9921 H HD2 . LYS A 1 48 ? -0.446 -19.768 -7.344 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 5 ATOM 9922 H HD3 . LYS A 1 48 ? 0.086 -20.765 -8.683 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 5 ATOM 9923 H HE2 . LYS A 1 48 ? -2.331 -21.906 -7.514 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 5 ATOM 9924 H HE3 . LYS A 1 48 ? -2.601 -20.216 -7.890 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 5 ATOM 9925 H HZ1 . LYS A 1 48 ? -2.850 -22.069 -9.681 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 5 ATOM 9926 H HZ2 . LYS A 1 48 ? -2.296 -20.586 -10.081 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 5 ATOM 9927 H HZ3 . LYS A 1 48 ? -1.248 -21.823 -9.883 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 5 ATOM 9928 N N . ASN A 1 49 ? 1.890 -19.890 -2.887 1.00 0.00 ? ? ? ? ? 49 ASN A N 5 ATOM 9929 C CA . ASN A 1 49 ? 2.083 -20.234 -1.489 1.00 0.00 ? ? ? ? ? 49 ASN A CA 5 ATOM 9930 C C . ASN A 1 49 ? 1.884 -18.984 -0.629 1.00 0.00 ? ? ? ? ? 49 ASN A C 5 ATOM 9931 O O . ASN A 1 49 ? 2.352 -17.903 -0.981 1.00 0.00 ? ? ? ? ? 49 ASN A O 5 ATOM 9932 C CB . ASN A 1 49 ? 3.499 -20.758 -1.241 1.00 0.00 ? ? ? ? ? 49 ASN A CB 5 ATOM 9933 C CG . ASN A 1 49 ? 3.941 -21.695 -2.366 1.00 0.00 ? ? ? ? ? 49 ASN A CG 5 ATOM 9934 O OD1 . ASN A 1 49 ? 3.391 -22.765 -2.570 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 5 ATOM 9935 N ND2 . ASN A 1 49 ? 4.963 -21.236 -3.082 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 5 ATOM 9936 H H . ASN A 1 49 ? 2.204 -18.977 -3.145 1.00 0.00 ? ? ? ? ? 49 ASN A H 5 ATOM 9937 H HA . ASN A 1 49 ? 1.343 -21.007 -1.279 1.00 0.00 ? ? ? ? ? 49 ASN A HA 5 ATOM 9938 H HB2 . ASN A 1 49 ? 4.193 -19.920 -1.167 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 5 ATOM 9939 H HB3 . ASN A 1 49 ? 3.534 -21.286 -0.288 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 5 ATOM 9940 H HD21 . ASN A 1 49 ? 5.370 -20.349 -2.862 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 5 ATOM 9941 H HD22 . ASN A 1 49 ? 5.325 -21.778 -3.841 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 5 ATOM 9942 N N . ILE A 1 50 ? 1.189 -19.174 0.483 1.00 0.00 ? ? ? ? ? 50 ILE A N 5 ATOM 9943 C CA . ILE A 1 50 ? 0.922 -18.076 1.396 1.00 0.00 ? ? ? ? ? 50 ILE A CA 5 ATOM 9944 C C . ILE A 1 50 ? 2.165 -17.189 1.497 1.00 0.00 ? ? ? ? ? 50 ILE A C 5 ATOM 9945 O O . ILE A 1 50 ? 3.290 -17.681 1.430 1.00 0.00 ? ? ? ? ? 50 ILE A O 5 ATOM 9946 C CB . ILE A 1 50 ? 0.435 -18.607 2.746 1.00 0.00 ? ? ? ? ? 50 ILE A CB 5 ATOM 9947 C CG1 . ILE A 1 50 ? -0.902 -19.337 2.597 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 5 ATOM 9948 C CG2 . ILE A 1 50 ? 0.363 -17.485 3.783 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 5 ATOM 9949 C CD1 . ILE A 1 50 ? -1.307 -20.011 3.910 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 5 ATOM 9950 H H . ILE A 1 50 ? 0.812 -20.057 0.763 1.00 0.00 ? ? ? ? ? 50 ILE A H 5 ATOM 9951 H HA . ILE A 1 50 ? 0.111 -17.486 0.970 1.00 0.00 ? ? ? ? ? 50 ILE A HA 5 ATOM 9952 H HB . ILE A 1 50 ? 1.161 -19.335 3.108 1.00 0.00 ? ? ? ? ? 50 ILE A HB 5 ATOM 9953 H HG12 . ILE A 1 50 ? -1.674 -18.630 2.294 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 5 ATOM 9954 H HG13 . ILE A 1 50 ? -0.826 -20.085 1.808 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 5 ATOM 9955 H HG21 . ILE A 1 50 ? 0.524 -16.526 3.292 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 5 ATOM 9956 H HG22 . ILE A 1 50 ? -0.618 -17.491 4.257 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 5 ATOM 9957 H HG23 . ILE A 1 50 ? 1.133 -17.640 4.540 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 5 ATOM 9958 H HD11 . ILE A 1 50 ? -1.232 -19.292 4.726 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 5 ATOM 9959 H HD12 . ILE A 1 50 ? -2.334 -20.368 3.833 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 5 ATOM 9960 H HD13 . ILE A 1 50 ? -0.644 -20.853 4.106 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 5 ATOM 9961 N N . VAL A 1 51 ? 1.919 -15.897 1.656 1.00 0.00 ? ? ? ? ? 51 VAL A N 5 ATOM 9962 C CA . VAL A 1 51 ? 3.004 -14.937 1.767 1.00 0.00 ? ? ? ? ? 51 VAL A CA 5 ATOM 9963 C C . VAL A 1 51 ? 2.675 -13.926 2.868 1.00 0.00 ? ? ? ? ? 51 VAL A C 5 ATOM 9964 O O . VAL A 1 51 ? 1.635 -13.271 2.823 1.00 0.00 ? ? ? ? ? 51 VAL A O 5 ATOM 9965 C CB . VAL A 1 51 ? 3.262 -14.280 0.410 1.00 0.00 ? ? ? ? ? 51 VAL A CB 5 ATOM 9966 C CG1 . VAL A 1 51 ? 4.190 -13.072 0.553 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 5 ATOM 9967 C CG2 . VAL A 1 51 ? 3.827 -15.290 -0.590 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 5 ATOM 9968 H H . VAL A 1 51 ? 1.001 -15.505 1.710 1.00 0.00 ? ? ? ? ? 51 VAL A H 5 ATOM 9969 H HA . VAL A 1 51 ? 3.901 -15.486 2.052 1.00 0.00 ? ? ? ? ? 51 VAL A HA 5 ATOM 9970 H HB . VAL A 1 51 ? 2.307 -13.925 0.023 1.00 0.00 ? ? ? ? ? 51 VAL A HB 5 ATOM 9971 H HG11 . VAL A 1 51 ? 4.683 -13.106 1.524 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 5 ATOM 9972 H HG12 . VAL A 1 51 ? 4.940 -13.094 -0.237 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 5 ATOM 9973 H HG13 . VAL A 1 51 ? 3.606 -12.154 0.474 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 5 ATOM 9974 H HG21 . VAL A 1 51 ? 4.777 -14.923 -0.980 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 5 ATOM 9975 H HG22 . VAL A 1 51 ? 3.985 -16.246 -0.091 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 5 ATOM 9976 H HG23 . VAL A 1 51 ? 3.124 -15.421 -1.412 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 5 ATOM 9977 N N . ALA A 1 52 ? 3.581 -13.831 3.830 1.00 0.00 ? ? ? ? ? 52 ALA A N 5 ATOM 9978 C CA . ALA A 1 52 ? 3.400 -12.912 4.940 1.00 0.00 ? ? ? ? ? 52 ALA A CA 5 ATOM 9979 C C . ALA A 1 52 ? 3.897 -11.523 4.533 1.00 0.00 ? ? ? ? ? 52 ALA A C 5 ATOM 9980 O O . ALA A 1 52 ? 5.031 -11.375 4.080 1.00 0.00 ? ? ? ? ? 52 ALA A O 5 ATOM 9981 C CB . ALA A 1 52 ? 4.125 -13.452 6.174 1.00 0.00 ? ? ? ? ? 52 ALA A CB 5 ATOM 9982 H H . ALA A 1 52 ? 4.424 -14.368 3.859 1.00 0.00 ? ? ? ? ? 52 ALA A H 5 ATOM 9983 H HA . ALA A 1 52 ? 2.333 -12.858 5.156 1.00 0.00 ? ? ? ? ? 52 ALA A HA 5 ATOM 9984 H HB1 . ALA A 1 52 ? 4.911 -14.140 5.862 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 5 ATOM 9985 H HB2 . ALA A 1 52 ? 4.566 -12.624 6.728 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 5 ATOM 9986 H HB3 . ALA A 1 52 ? 3.414 -13.978 6.812 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 5 ATOM 9987 N N . PHE A 1 53 ? 3.025 -10.542 4.709 1.00 0.00 ? ? ? ? ? 53 PHE A N 5 ATOM 9988 C CA . PHE A 1 53 ? 3.361 -9.171 4.365 1.00 0.00 ? ? ? ? ? 53 PHE A CA 5 ATOM 9989 C C . PHE A 1 53 ? 3.322 -8.270 5.602 1.00 0.00 ? ? ? ? ? 53 PHE A C 5 ATOM 9990 O O . PHE A 1 53 ? 2.788 -8.659 6.640 1.00 0.00 ? ? ? ? ? 53 PHE A O 5 ATOM 9991 C CB . PHE A 1 53 ? 2.309 -8.689 3.365 1.00 0.00 ? ? ? ? ? 53 PHE A CB 5 ATOM 9992 C CG . PHE A 1 53 ? 0.894 -8.604 3.942 1.00 0.00 ? ? ? ? ? 53 PHE A CG 5 ATOM 9993 C CD1 . PHE A 1 53 ? 0.474 -7.459 4.544 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 5 ATOM 9994 C CD2 . PHE A 1 53 ? 0.058 -9.672 3.853 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 5 ATOM 9995 C CE1 . PHE A 1 53 ? -0.839 -7.379 5.079 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 5 ATOM 9996 C CE2 . PHE A 1 53 ? -1.255 -9.592 4.388 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 5 ATOM 9997 C CZ . PHE A 1 53 ? -1.675 -8.448 4.990 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 5 ATOM 9998 H H . PHE A 1 53 ? 2.104 -10.672 5.078 1.00 0.00 ? ? ? ? ? 53 PHE A H 5 ATOM 9999 H HA . PHE A 1 53 ? 4.371 -9.178 3.956 1.00 0.00 ? ? ? ? ? 53 PHE A HA 5 ATOM 10000 H HB2 . PHE A 1 53 ? 2.599 -7.707 2.993 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 5 ATOM 10001 H HB3 . PHE A 1 53 ? 2.301 -9.364 2.509 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 5 ATOM 10002 H HD1 . PHE A 1 53 ? 1.145 -6.602 4.615 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 5 ATOM 10003 H HD2 . PHE A 1 53 ? 0.395 -10.589 3.370 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 5 ATOM 10004 H HE1 . PHE A 1 53 ? -1.176 -6.462 5.562 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 5 ATOM 10005 H HE2 . PHE A 1 53 ? -1.926 -10.449 4.317 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 5 ATOM 10006 H HZ . PHE A 1 53 ? -2.683 -8.386 5.401 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 5 ATOM 10007 N N . LYS A 1 54 ? 3.893 -7.085 5.450 1.00 0.00 ? ? ? ? ? 54 LYS A N 5 ATOM 10008 C CA . LYS A 1 54 ? 3.930 -6.126 6.541 1.00 0.00 ? ? ? ? ? 54 LYS A CA 5 ATOM 10009 C C . LYS A 1 54 ? 4.025 -4.711 5.968 1.00 0.00 ? ? ? ? ? 54 LYS A C 5 ATOM 10010 O O . LYS A 1 54 ? 4.864 -4.439 5.110 1.00 0.00 ? ? ? ? ? 54 LYS A O 5 ATOM 10011 C CB . LYS A 1 54 ? 5.055 -6.470 7.519 1.00 0.00 ? ? ? ? ? 54 LYS A CB 5 ATOM 10012 C CG . LYS A 1 54 ? 4.716 -7.726 8.325 1.00 0.00 ? ? ? ? ? 54 LYS A CG 5 ATOM 10013 C CD . LYS A 1 54 ? 5.487 -7.754 9.646 1.00 0.00 ? ? ? ? ? 54 LYS A CD 5 ATOM 10014 C CE . LYS A 1 54 ? 4.688 -8.476 10.732 1.00 0.00 ? ? ? ? ? 54 LYS A CE 5 ATOM 10015 N NZ . LYS A 1 54 ? 5.212 -8.137 12.074 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 5 ATOM 10016 H H . LYS A 1 54 ? 4.325 -6.777 4.602 1.00 0.00 ? ? ? ? ? 54 LYS A H 5 ATOM 10017 H HA . LYS A 1 54 ? 2.990 -6.216 7.086 1.00 0.00 ? ? ? ? ? 54 LYS A HA 5 ATOM 10018 H HB2 . LYS A 1 54 ? 5.984 -6.625 6.970 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 5 ATOM 10019 H HB3 . LYS A 1 54 ? 5.222 -5.633 8.196 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 5 ATOM 10020 H HG2 . LYS A 1 54 ? 3.645 -7.756 8.524 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 5 ATOM 10021 H HG3 . LYS A 1 54 ? 4.957 -8.614 7.740 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 5 ATOM 10022 H HD2 . LYS A 1 54 ? 6.445 -8.253 9.502 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 5 ATOM 10023 H HD3 . LYS A 1 54 ? 5.704 -6.734 9.966 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 5 ATOM 10024 H HE2 . LYS A 1 54 ? 3.636 -8.196 10.665 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 5 ATOM 10025 H HE3 . LYS A 1 54 ? 4.741 -9.553 10.576 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 5 ATOM 10026 H HZ1 . LYS A 1 54 ? 5.870 -7.388 11.995 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 5 ATOM 10027 H HZ2 . LYS A 1 54 ? 4.457 -7.857 12.666 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 5 ATOM 10028 H HZ3 . LYS A 1 54 ? 5.665 -8.938 12.467 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 5 ATOM 10029 N N . VAL A 1 55 ? 3.152 -3.846 6.464 1.00 0.00 ? ? ? ? ? 55 VAL A N 5 ATOM 10030 C CA . VAL A 1 55 ? 3.127 -2.465 6.012 1.00 0.00 ? ? ? ? ? 55 VAL A CA 5 ATOM 10031 C C . VAL A 1 55 ? 3.648 -1.558 7.128 1.00 0.00 ? ? ? ? ? 55 VAL A C 5 ATOM 10032 O O . VAL A 1 55 ? 3.040 -1.465 8.192 1.00 0.00 ? ? ? ? ? 55 VAL A O 5 ATOM 10033 C CB . VAL A 1 55 ? 1.717 -2.092 5.548 1.00 0.00 ? ? ? ? ? 55 VAL A CB 5 ATOM 10034 C CG1 . VAL A 1 55 ? 1.658 -0.632 5.094 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 5 ATOM 10035 C CG2 . VAL A 1 55 ? 1.238 -3.031 4.439 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 5 ATOM 10036 H H . VAL A 1 55 ? 2.472 -4.075 7.161 1.00 0.00 ? ? ? ? ? 55 VAL A H 5 ATOM 10037 H HA . VAL A 1 55 ? 3.795 -2.388 5.154 1.00 0.00 ? ? ? ? ? 55 VAL A HA 5 ATOM 10038 H HB . VAL A 1 55 ? 1.044 -2.207 6.397 1.00 0.00 ? ? ? ? ? 55 VAL A HB 5 ATOM 10039 H HG11 . VAL A 1 55 ? 1.698 0.021 5.966 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 5 ATOM 10040 H HG12 . VAL A 1 55 ? 2.504 -0.420 4.442 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 5 ATOM 10041 H HG13 . VAL A 1 55 ? 0.728 -0.458 4.552 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 5 ATOM 10042 H HG21 . VAL A 1 55 ? 0.337 -3.550 4.766 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 5 ATOM 10043 H HG22 . VAL A 1 55 ? 1.019 -2.452 3.542 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 5 ATOM 10044 H HG23 . VAL A 1 55 ? 2.017 -3.761 4.219 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 5 ATOM 10045 N N . ARG A 1 56 ? 4.770 -0.912 6.845 1.00 0.00 ? ? ? ? ? 56 ARG A N 5 ATOM 10046 C CA . ARG A 1 56 ? 5.381 -0.016 7.812 1.00 0.00 ? ? ? ? ? 56 ARG A CA 5 ATOM 10047 C C . ARG A 1 56 ? 5.650 1.349 7.174 1.00 0.00 ? ? ? ? ? 56 ARG A C 5 ATOM 10048 O O . ARG A 1 56 ? 5.471 1.521 5.970 1.00 0.00 ? ? ? ? ? 56 ARG A O 5 ATOM 10049 C CB . ARG A 1 56 ? 6.696 -0.591 8.342 1.00 0.00 ? ? ? ? ? 56 ARG A CB 5 ATOM 10050 C CG . ARG A 1 56 ? 6.442 -1.808 9.234 1.00 0.00 ? ? ? ? ? 56 ARG A CG 5 ATOM 10051 C CD . ARG A 1 56 ? 7.134 -3.052 8.674 1.00 0.00 ? ? ? ? ? 56 ARG A CD 5 ATOM 10052 N NE . ARG A 1 56 ? 8.029 -3.637 9.698 1.00 0.00 ? ? ? ? ? 56 ARG A NE 5 ATOM 10053 C CZ . ARG A 1 56 ? 7.604 -4.159 10.856 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 5 ATOM 10054 N NH1 . ARG A 1 56 ? 6.296 -4.172 11.146 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 5 ATOM 10055 N NH2 . ARG A 1 56 ? 8.488 -4.668 11.726 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 5 ATOM 10056 H H . ARG A 1 56 ? 5.259 -0.994 5.977 1.00 0.00 ? ? ? ? ? 56 ARG A H 5 ATOM 10057 H HA . ARG A 1 56 ? 4.651 0.065 8.618 1.00 0.00 ? ? ? ? ? 56 ARG A HA 5 ATOM 10058 H HB2 . ARG A 1 56 ? 7.336 -0.875 7.507 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 5 ATOM 10059 H HB3 . ARG A 1 56 ? 7.230 0.174 8.907 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 5 ATOM 10060 H HG2 . ARG A 1 56 ? 6.806 -1.607 10.242 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 5 ATOM 10061 H HG3 . ARG A 1 56 ? 5.370 -1.988 9.313 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 5 ATOM 10062 H HD2 . ARG A 1 56 ? 6.389 -3.786 8.368 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 5 ATOM 10063 H HD3 . ARG A 1 56 ? 7.708 -2.790 7.785 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 5 ATOM 10064 H HE . ARG A 1 56 ? 9.011 -3.644 9.513 1.00 0.00 ? ? ? ? ? 56 ARG A HE 5 ATOM 10065 H HH11 . ARG A 1 56 ? 5.636 -3.791 10.498 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 5 ATOM 10066 H HH12 . ARG A 1 56 ? 5.979 -4.561 12.011 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 5 ATOM 10067 H HH21 . ARG A 1 56 ? 9.464 -4.659 11.509 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 5 ATOM 10068 H HH22 . ARG A 1 56 ? 8.171 -5.058 12.591 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 5 ATOM 10069 N N . THR A 1 57 ? 6.075 2.284 8.011 1.00 0.00 ? ? ? ? ? 57 THR A N 5 ATOM 10070 C CA . THR A 1 57 ? 6.369 3.628 7.544 1.00 0.00 ? ? ? ? ? 57 THR A CA 5 ATOM 10071 C C . THR A 1 57 ? 7.256 4.361 8.554 1.00 0.00 ? ? ? ? ? 57 THR A C 5 ATOM 10072 O O . THR A 1 57 ? 7.524 3.846 9.638 1.00 0.00 ? ? ? ? ? 57 THR A O 5 ATOM 10073 C CB . THR A 1 57 ? 5.041 4.337 7.275 1.00 0.00 ? ? ? ? ? 57 THR A CB 5 ATOM 10074 O OG1 . THR A 1 57 ? 5.418 5.678 6.971 1.00 0.00 ? ? ? ? ? 57 THR A OG1 5 ATOM 10075 C CG2 . THR A 1 57 ? 4.181 4.468 8.534 1.00 0.00 ? ? ? ? ? 57 THR A CG2 5 ATOM 10076 H H . THR A 1 57 ? 6.217 2.136 8.990 1.00 0.00 ? ? ? ? ? 57 THR A H 5 ATOM 10077 H HA . THR A 1 57 ? 6.936 3.553 6.616 1.00 0.00 ? ? ? ? ? 57 THR A HA 5 ATOM 10078 H HB . THR A 1 57 ? 4.489 3.841 6.477 1.00 0.00 ? ? ? ? ? 57 THR A HB 5 ATOM 10079 H HG1 . THR A 1 57 ? 5.614 6.177 7.815 1.00 0.00 ? ? ? ? ? 57 THR A HG1 5 ATOM 10080 H HG21 . THR A 1 57 ? 4.826 4.500 9.412 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 5 ATOM 10081 H HG22 . THR A 1 57 ? 3.595 5.386 8.480 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 5 ATOM 10082 H HG23 . THR A 1 57 ? 3.510 3.613 8.607 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 5 ATOM 10083 N N . THR A 1 58 ? 7.685 5.551 8.161 1.00 0.00 ? ? ? ? ? 58 THR A N 5 ATOM 10084 C CA . THR A 1 58 ? 8.536 6.360 9.018 1.00 0.00 ? ? ? ? ? 58 THR A CA 5 ATOM 10085 C C . THR A 1 58 ? 7.685 7.207 9.967 1.00 0.00 ? ? ? ? ? 58 THR A C 5 ATOM 10086 O O . THR A 1 58 ? 8.163 8.198 10.516 1.00 0.00 ? ? ? ? ? 58 THR A O 5 ATOM 10087 C CB . THR A 1 58 ? 9.456 7.190 8.122 1.00 0.00 ? ? ? ? ? 58 THR A CB 5 ATOM 10088 O OG1 . THR A 1 58 ? 8.626 8.252 7.659 1.00 0.00 ? ? ? ? ? 58 THR A OG1 5 ATOM 10089 C CG2 . THR A 1 58 ? 9.858 6.448 6.846 1.00 0.00 ? ? ? ? ? 58 THR A CG2 5 ATOM 10090 H H . THR A 1 58 ? 7.462 5.963 7.277 1.00 0.00 ? ? ? ? ? 58 THR A H 5 ATOM 10091 H HA . THR A 1 58 ? 9.135 5.692 9.636 1.00 0.00 ? ? ? ? ? 58 THR A HA 5 ATOM 10092 H HB . THR A 1 58 ? 10.337 7.524 8.671 1.00 0.00 ? ? ? ? ? 58 THR A HB 5 ATOM 10093 H HG1 . THR A 1 58 ? 7.853 7.881 7.143 1.00 0.00 ? ? ? ? ? 58 THR A HG1 5 ATOM 10094 H HG21 . THR A 1 58 ? 9.254 6.805 6.012 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 5 ATOM 10095 H HG22 . THR A 1 58 ? 10.912 6.630 6.635 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 5 ATOM 10096 H HG23 . THR A 1 58 ? 9.694 5.379 6.981 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 5 ATOM 10097 N N . ALA A 1 59 ? 6.440 6.785 10.131 1.00 0.00 ? ? ? ? ? 59 ALA A N 5 ATOM 10098 C CA . ALA A 1 59 ? 5.519 7.492 11.004 1.00 0.00 ? ? ? ? ? 59 ALA A CA 5 ATOM 10099 C C . ALA A 1 59 ? 4.311 6.598 11.295 1.00 0.00 ? ? ? ? ? 59 ALA A C 5 ATOM 10100 O O . ALA A 1 59 ? 3.230 6.814 10.750 1.00 0.00 ? ? ? ? ? 59 ALA A O 5 ATOM 10101 C CB . ALA A 1 59 ? 5.119 8.819 10.356 1.00 0.00 ? ? ? ? ? 59 ALA A CB 5 ATOM 10102 H H . ALA A 1 59 ? 6.060 5.977 9.680 1.00 0.00 ? ? ? ? ? 59 ALA A H 5 ATOM 10103 H HA . ALA A 1 59 ? 6.040 7.700 11.938 1.00 0.00 ? ? ? ? ? 59 ALA A HA 5 ATOM 10104 H HB1 . ALA A 1 59 ? 4.365 9.311 10.971 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 5 ATOM 10105 H HB2 . ALA A 1 59 ? 5.996 9.462 10.274 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 5 ATOM 10106 H HB3 . ALA A 1 59 ? 4.712 8.631 9.363 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 5 ATOM 10107 N N . PRO A 1 60 ? 4.543 5.588 12.175 1.00 0.00 ? ? ? ? ? 60 PRO A N 5 ATOM 10108 C CA . PRO A 1 60 ? 3.487 4.662 12.546 1.00 0.00 ? ? ? ? ? 60 PRO A CA 5 ATOM 10109 C C . PRO A 1 60 ? 2.493 5.318 13.506 1.00 0.00 ? ? ? ? ? 60 PRO A C 5 ATOM 10110 O O . PRO A 1 60 ? 1.331 4.920 13.570 1.00 0.00 ? ? ? ? ? 60 PRO A O 5 ATOM 10111 C CB . PRO A 1 60 ? 4.205 3.470 13.157 1.00 0.00 ? ? ? ? ? 60 PRO A CB 5 ATOM 10112 C CG . PRO A 1 60 ? 5.592 3.967 13.531 1.00 0.00 ? ? ? ? ? 60 PRO A CG 5 ATOM 10113 C CD . PRO A 1 60 ? 5.811 5.303 12.840 1.00 0.00 ? ? ? ? ? 60 PRO A CD 5 ATOM 10114 H HA . PRO A 1 60 ? 2.956 4.400 11.739 1.00 0.00 ? ? ? ? ? 60 PRO A HA 5 ATOM 10115 H HB2 . PRO A 1 60 ? 3.673 3.101 14.034 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 5 ATOM 10116 H HB3 . PRO A 1 60 ? 4.265 2.644 12.449 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 5 ATOM 10117 H HG2 . PRO A 1 60 ? 5.680 4.078 14.612 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 5 ATOM 10118 H HG3 . PRO A 1 60 ? 6.352 3.249 13.223 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 5 ATOM 10119 H HD2 . PRO A 1 60 ? 6.067 6.083 13.557 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 5 ATOM 10120 H HD3 . PRO A 1 60 ? 6.630 5.249 12.123 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 5 ATOM 10121 N N . GLU A 1 61 ? 2.986 6.312 14.229 1.00 0.00 ? ? ? ? ? 61 GLU A N 5 ATOM 10122 C CA . GLU A 1 61 ? 2.156 7.028 15.183 1.00 0.00 ? ? ? ? ? 61 GLU A CA 5 ATOM 10123 C C . GLU A 1 61 ? 1.508 8.243 14.517 1.00 0.00 ? ? ? ? ? 61 GLU A C 5 ATOM 10124 O O . GLU A 1 61 ? 1.294 9.268 15.161 1.00 0.00 ? ? ? ? ? 61 GLU A O 5 ATOM 10125 C CB . GLU A 1 61 ? 2.967 7.444 16.412 1.00 0.00 ? ? ? ? ? 61 GLU A CB 5 ATOM 10126 C CG . GLU A 1 61 ? 3.949 8.565 16.066 1.00 0.00 ? ? ? ? ? 61 GLU A CG 5 ATOM 10127 C CD . GLU A 1 61 ? 4.831 8.912 17.268 1.00 0.00 ? ? ? ? ? 61 GLU A CD 5 ATOM 10128 O OE1 . GLU A 1 61 ? 4.249 9.142 18.351 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 5 ATOM 10129 O OE2 . GLU A 1 61 ? 6.066 8.939 17.077 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 5 ATOM 10130 H H . GLU A 1 61 ? 3.933 6.630 14.171 1.00 0.00 ? ? ? ? ? 61 GLU A H 5 ATOM 10131 H HA . GLU A 1 61 ? 1.387 6.318 15.487 1.00 0.00 ? ? ? ? ? 61 GLU A HA 5 ATOM 10132 H HB2 . GLU A 1 61 ? 2.293 7.777 17.201 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 5 ATOM 10133 H HB3 . GLU A 1 61 ? 3.513 6.584 16.800 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 5 ATOM 10134 H HG2 . GLU A 1 61 ? 4.575 8.259 15.228 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 5 ATOM 10135 H HG3 . GLU A 1 61 ? 3.399 9.450 15.747 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 5 ATOM 10136 N N . LYS A 1 62 ? 1.213 8.087 13.234 1.00 0.00 ? ? ? ? ? 62 LYS A N 5 ATOM 10137 C CA . LYS A 1 62 ? 0.594 9.158 12.473 1.00 0.00 ? ? ? ? ? 62 LYS A CA 5 ATOM 10138 C C . LYS A 1 62 ? -0.415 8.562 11.489 1.00 0.00 ? ? ? ? ? 62 LYS A C 5 ATOM 10139 O O . LYS A 1 62 ? -1.555 9.018 11.411 1.00 0.00 ? ? ? ? ? 62 LYS A O 5 ATOM 10140 C CB . LYS A 1 62 ? 1.661 10.029 11.807 1.00 0.00 ? ? ? ? ? 62 LYS A CB 5 ATOM 10141 C CG . LYS A 1 62 ? 2.338 10.945 12.830 1.00 0.00 ? ? ? ? ? 62 LYS A CG 5 ATOM 10142 C CD . LYS A 1 62 ? 3.455 11.763 12.178 1.00 0.00 ? ? ? ? ? 62 LYS A CD 5 ATOM 10143 C CE . LYS A 1 62 ? 2.923 12.573 10.995 1.00 0.00 ? ? ? ? ? 62 LYS A CE 5 ATOM 10144 N NZ . LYS A 1 62 ? 3.346 13.987 11.102 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 5 ATOM 10145 H H . LYS A 1 62 ? 1.391 7.249 12.717 1.00 0.00 ? ? ? ? ? 62 LYS A H 5 ATOM 10146 H HA . LYS A 1 62 ? 0.056 9.791 13.179 1.00 0.00 ? ? ? ? ? 62 LYS A HA 5 ATOM 10147 H HB2 . LYS A 1 62 ? 2.409 9.395 11.331 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 5 ATOM 10148 H HB3 . LYS A 1 62 ? 1.206 10.630 11.020 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 5 ATOM 10149 H HG2 . LYS A 1 62 ? 1.598 11.616 13.267 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 5 ATOM 10150 H HG3 . LYS A 1 62 ? 2.747 10.347 13.644 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 5 ATOM 10151 H HD2 . LYS A 1 62 ? 3.895 12.435 12.915 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 5 ATOM 10152 H HD3 . LYS A 1 62 ? 4.249 11.096 11.841 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 5 ATOM 10153 H HE2 . LYS A 1 62 ? 3.291 12.147 10.061 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 5 ATOM 10154 H HE3 . LYS A 1 62 ? 1.835 12.513 10.965 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 5 ATOM 10155 H HZ1 . LYS A 1 62 ? 3.664 14.170 12.033 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 5 ATOM 10156 H HZ2 . LYS A 1 62 ? 4.088 14.163 10.456 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 5 ATOM 10157 H HZ3 . LYS A 1 62 ? 2.572 14.583 10.891 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 5 ATOM 10158 N N . TYR A 1 63 ? 0.041 7.552 10.763 1.00 0.00 ? ? ? ? ? 63 TYR A N 5 ATOM 10159 C CA . TYR A 1 63 ? -0.807 6.889 9.787 1.00 0.00 ? ? ? ? ? 63 TYR A CA 5 ATOM 10160 C C . TYR A 1 63 ? -1.287 5.533 10.309 1.00 0.00 ? ? ? ? ? 63 TYR A C 5 ATOM 10161 O O . TYR A 1 63 ? -0.476 4.681 10.668 1.00 0.00 ? ? ? ? ? 63 TYR A O 5 ATOM 10162 C CB . TYR A 1 63 ? 0.066 6.667 8.551 1.00 0.00 ? ? ? ? ? 63 TYR A CB 5 ATOM 10163 C CG . TYR A 1 63 ? 0.730 7.939 8.021 1.00 0.00 ? ? ? ? ? 63 TYR A CG 5 ATOM 10164 C CD1 . TYR A 1 63 ? 2.088 8.127 8.180 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 5 ATOM 10165 C CD2 . TYR A 1 63 ? -0.030 8.899 7.383 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 5 ATOM 10166 C CE1 . TYR A 1 63 ? 2.712 9.325 7.681 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 5 ATOM 10167 C CE2 . TYR A 1 63 ? 0.595 10.097 6.884 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 5 ATOM 10168 C CZ . TYR A 1 63 ? 1.935 10.250 7.057 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 5 ATOM 10169 O OH . TYR A 1 63 ? 2.525 11.382 6.586 1.00 0.00 ? ? ? ? ? 63 TYR A OH 5 ATOM 10170 H H . TYR A 1 63 ? 0.970 7.188 10.832 1.00 0.00 ? ? ? ? ? 63 TYR A H 5 ATOM 10171 H HA . TYR A 1 63 ? -1.673 7.527 9.606 1.00 0.00 ? ? ? ? ? 63 TYR A HA 5 ATOM 10172 H HB2 . TYR A 1 63 ? 0.841 5.939 8.792 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 5 ATOM 10173 H HB3 . TYR A 1 63 ? -0.545 6.232 7.760 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 5 ATOM 10174 H HD1 . TYR A 1 63 ? 2.687 7.369 8.683 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 5 ATOM 10175 H HD2 . TYR A 1 63 ? -1.102 8.751 7.257 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 5 ATOM 10176 H HE1 . TYR A 1 63 ? 3.784 9.486 7.800 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 5 ATOM 10177 H HE2 . TYR A 1 63 ? 0.007 10.863 6.379 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 5 ATOM 10178 H HH . TYR A 1 63 ? 3.207 11.148 5.893 1.00 0.00 ? ? ? ? ? 63 TYR A HH 5 ATOM 10179 N N . ARG A 1 64 ? -2.602 5.376 10.335 1.00 0.00 ? ? ? ? ? 64 ARG A N 5 ATOM 10180 C CA . ARG A 1 64 ? -3.199 4.138 10.807 1.00 0.00 ? ? ? ? ? 64 ARG A CA 5 ATOM 10181 C C . ARG A 1 64 ? -3.184 3.085 9.697 1.00 0.00 ? ? ? ? ? 64 ARG A C 5 ATOM 10182 O O . ARG A 1 64 ? -3.968 3.163 8.752 1.00 0.00 ? ? ? ? ? 64 ARG A O 5 ATOM 10183 C CB . ARG A 1 64 ? -4.640 4.363 11.269 1.00 0.00 ? ? ? ? ? 64 ARG A CB 5 ATOM 10184 C CG . ARG A 1 64 ? -4.697 4.641 12.772 1.00 0.00 ? ? ? ? ? 64 ARG A CG 5 ATOM 10185 C CD . ARG A 1 64 ? -5.743 3.757 13.454 1.00 0.00 ? ? ? ? ? 64 ARG A CD 5 ATOM 10186 N NE . ARG A 1 64 ? -6.982 4.530 13.692 1.00 0.00 ? ? ? ? ? 64 ARG A NE 5 ATOM 10187 C CZ . ARG A 1 64 ? -7.134 5.419 14.683 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 5 ATOM 10188 N NH1 . ARG A 1 64 ? -6.127 5.652 15.535 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 5 ATOM 10189 N NH2 . ARG A 1 64 ? -8.295 6.074 14.823 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 5 ATOM 10190 H H . ARG A 1 64 ? -3.254 6.075 10.041 1.00 0.00 ? ? ? ? ? 64 ARG A H 5 ATOM 10191 H HA . ARG A 1 64 ? -2.576 3.832 11.647 1.00 0.00 ? ? ? ? ? 64 ARG A HA 5 ATOM 10192 H HB2 . ARG A 1 64 ? -5.074 5.201 10.723 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 5 ATOM 10193 H HB3 . ARG A 1 64 ? -5.242 3.485 11.035 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 5 ATOM 10194 H HG2 . ARG A 1 64 ? -3.718 4.461 13.216 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 5 ATOM 10195 H HG3 . ARG A 1 64 ? -4.936 5.691 12.943 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 5 ATOM 10196 H HD2 . ARG A 1 64 ? -5.960 2.889 12.831 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 5 ATOM 10197 H HD3 . ARG A 1 64 ? -5.352 3.380 14.400 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 5 ATOM 10198 H HE . ARG A 1 64 ? -7.754 4.380 13.074 1.00 0.00 ? ? ? ? ? 64 ARG A HE 5 ATOM 10199 H HH11 . ARG A 1 64 ? -5.261 5.163 15.430 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 5 ATOM 10200 H HH12 . ARG A 1 64 ? -6.240 6.315 16.274 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 5 ATOM 10201 H HH21 . ARG A 1 64 ? -9.047 5.900 14.187 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 5 ATOM 10202 H HH22 . ARG A 1 64 ? -8.409 6.738 15.562 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 5 ATOM 10203 N N . VAL A 1 65 ? -2.284 2.125 9.848 1.00 0.00 ? ? ? ? ? 65 VAL A N 5 ATOM 10204 C CA . VAL A 1 65 ? -2.158 1.057 8.871 1.00 0.00 ? ? ? ? ? 65 VAL A CA 5 ATOM 10205 C C . VAL A 1 65 ? -2.718 -0.238 9.461 1.00 0.00 ? ? ? ? ? 65 VAL A C 5 ATOM 10206 O O . VAL A 1 65 ? -2.327 -0.648 10.552 1.00 0.00 ? ? ? ? ? 65 VAL A O 5 ATOM 10207 C CB . VAL A 1 65 ? -0.700 0.928 8.423 1.00 0.00 ? ? ? ? ? 65 VAL A CB 5 ATOM 10208 C CG1 . VAL A 1 65 ? -0.594 0.114 7.132 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 5 ATOM 10209 C CG2 . VAL A 1 65 ? -0.054 2.305 8.257 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 5 ATOM 10210 H H . VAL A 1 65 ? -1.651 2.069 10.620 1.00 0.00 ? ? ? ? ? 65 VAL A H 5 ATOM 10211 H HA . VAL A 1 65 ? -2.755 1.334 8.002 1.00 0.00 ? ? ? ? ? 65 VAL A HA 5 ATOM 10212 H HB . VAL A 1 65 ? -0.156 0.395 9.202 1.00 0.00 ? ? ? ? ? 65 VAL A HB 5 ATOM 10213 H HG11 . VAL A 1 65 ? -1.513 -0.452 6.983 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 5 ATOM 10214 H HG12 . VAL A 1 65 ? -0.441 0.787 6.289 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 5 ATOM 10215 H HG13 . VAL A 1 65 ? 0.249 -0.574 7.205 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 5 ATOM 10216 H HG21 . VAL A 1 65 ? 1.023 2.189 8.138 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 5 ATOM 10217 H HG22 . VAL A 1 65 ? -0.466 2.796 7.376 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 5 ATOM 10218 H HG23 . VAL A 1 65 ? -0.258 2.911 9.140 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 5 ATOM 10219 N N . LYS A 1 66 ? -3.627 -0.847 8.713 1.00 0.00 ? ? ? ? ? 66 LYS A N 5 ATOM 10220 C CA . LYS A 1 66 ? -4.246 -2.087 9.149 1.00 0.00 ? ? ? ? ? 66 LYS A CA 5 ATOM 10221 C C . LYS A 1 66 ? -4.929 -2.758 7.955 1.00 0.00 ? ? ? ? ? 66 LYS A C 5 ATOM 10222 O O . LYS A 1 66 ? -5.676 -2.113 7.220 1.00 0.00 ? ? ? ? ? 66 LYS A O 5 ATOM 10223 C CB . LYS A 1 66 ? -5.183 -1.832 10.331 1.00 0.00 ? ? ? ? ? 66 LYS A CB 5 ATOM 10224 C CG . LYS A 1 66 ? -6.192 -2.972 10.486 1.00 0.00 ? ? ? ? ? 66 LYS A CG 5 ATOM 10225 C CD . LYS A 1 66 ? -7.512 -2.634 9.790 1.00 0.00 ? ? ? ? ? 66 LYS A CD 5 ATOM 10226 C CE . LYS A 1 66 ? -8.313 -1.612 10.600 1.00 0.00 ? ? ? ? ? 66 LYS A CE 5 ATOM 10227 N NZ . LYS A 1 66 ? -9.614 -2.184 11.014 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 5 ATOM 10228 H H . LYS A 1 66 ? -3.940 -0.507 7.826 1.00 0.00 ? ? ? ? ? 66 LYS A H 5 ATOM 10229 H HA . LYS A 1 66 ? -3.450 -2.742 9.503 1.00 0.00 ? ? ? ? ? 66 LYS A HA 5 ATOM 10230 H HB2 . LYS A 1 66 ? -4.601 -1.731 11.246 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 5 ATOM 10231 H HB3 . LYS A 1 66 ? -5.712 -0.891 10.184 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 5 ATOM 10232 H HG2 . LYS A 1 66 ? -5.779 -3.888 10.064 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 5 ATOM 10233 H HG3 . LYS A 1 66 ? -6.373 -3.161 11.544 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 5 ATOM 10234 H HD2 . LYS A 1 66 ? -7.312 -2.237 8.795 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 5 ATOM 10235 H HD3 . LYS A 1 66 ? -8.102 -3.541 9.659 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 5 ATOM 10236 H HE2 . LYS A 1 66 ? -7.744 -1.311 11.480 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 5 ATOM 10237 H HE3 . LYS A 1 66 ? -8.477 -0.714 10.004 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 5 ATOM 10238 H HZ1 . LYS A 1 66 ? -10.312 -1.468 10.999 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 5 ATOM 10239 H HZ2 . LYS A 1 66 ? -9.872 -2.916 10.384 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 5 ATOM 10240 H HZ3 . LYS A 1 66 ? -9.536 -2.553 11.940 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 5 ATOM 10241 N N . PRO A 1 67 ? -4.643 -4.077 7.795 1.00 0.00 ? ? ? ? ? 67 PRO A N 5 ATOM 10242 C CA . PRO A 1 67 ? -3.748 -4.765 8.711 1.00 0.00 ? ? ? ? ? 67 PRO A CA 5 ATOM 10243 C C . PRO A 1 67 ? -2.291 -4.381 8.446 1.00 0.00 ? ? ? ? ? 67 PRO A C 5 ATOM 10244 O O . PRO A 1 67 ? -1.885 -4.227 7.295 1.00 0.00 ? ? ? ? ? 67 PRO A O 5 ATOM 10245 C CB . PRO A 1 67 ? -4.022 -6.244 8.491 1.00 0.00 ? ? ? ? ? 67 PRO A CB 5 ATOM 10246 C CG . PRO A 1 67 ? -4.716 -6.344 7.143 1.00 0.00 ? ? ? ? ? 67 PRO A CG 5 ATOM 10247 C CD . PRO A 1 67 ? -5.160 -4.946 6.743 1.00 0.00 ? ? ? ? ? 67 PRO A CD 5 ATOM 10248 H HA . PRO A 1 67 ? -3.937 -4.489 9.653 1.00 0.00 ? ? ? ? ? 67 PRO A HA 5 ATOM 10249 H HB2 . PRO A 1 67 ? -3.095 -6.818 8.497 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 5 ATOM 10250 H HB3 . PRO A 1 67 ? -4.651 -6.647 9.285 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 5 ATOM 10251 H HG2 . PRO A 1 67 ? -4.040 -6.758 6.395 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 5 ATOM 10252 H HG3 . PRO A 1 67 ? -5.573 -7.014 7.203 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 5 ATOM 10253 H HD2 . PRO A 1 67 ? -4.761 -4.668 5.767 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 5 ATOM 10254 H HD3 . PRO A 1 67 ? -6.246 -4.881 6.673 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 5 ATOM 10255 N N . SER A 1 68 ? -1.544 -4.237 9.531 1.00 0.00 ? ? ? ? ? 68 SER A N 5 ATOM 10256 C CA . SER A 1 68 ? -0.141 -3.874 9.430 1.00 0.00 ? ? ? ? ? 68 SER A CA 5 ATOM 10257 C C . SER A 1 68 ? 0.736 -5.035 9.903 1.00 0.00 ? ? ? ? ? 68 SER A C 5 ATOM 10258 O O . SER A 1 68 ? 1.819 -4.820 10.444 1.00 0.00 ? ? ? ? ? 68 SER A O 5 ATOM 10259 C CB . SER A 1 68 ? 0.162 -2.615 10.245 1.00 0.00 ? ? ? ? ? 68 SER A CB 5 ATOM 10260 O OG . SER A 1 68 ? 0.297 -2.898 11.635 1.00 0.00 ? ? ? ? ? 68 SER A OG 5 ATOM 10261 H H . SER A 1 68 ? -1.882 -4.364 10.463 1.00 0.00 ? ? ? ? ? 68 SER A H 5 ATOM 10262 H HA . SER A 1 68 ? 0.030 -3.672 8.373 1.00 0.00 ? ? ? ? ? 68 SER A HA 5 ATOM 10263 H HB2 . SER A 1 68 ? 1.080 -2.157 9.877 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 5 ATOM 10264 H HB3 . SER A 1 68 ? -0.637 -1.888 10.099 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 5 ATOM 10265 H HG . SER A 1 68 ? 1.235 -3.181 11.837 1.00 0.00 ? ? ? ? ? 68 SER A HG 5 ATOM 10266 N N . ASN A 1 69 ? 0.234 -6.242 9.682 1.00 0.00 ? ? ? ? ? 69 ASN A N 5 ATOM 10267 C CA . ASN A 1 69 ? 0.958 -7.437 10.079 1.00 0.00 ? ? ? ? ? 69 ASN A CA 5 ATOM 10268 C C . ASN A 1 69 ? 0.058 -8.660 9.887 1.00 0.00 ? ? ? ? ? 69 ASN A C 5 ATOM 10269 O O . ASN A 1 69 ? -0.702 -9.023 10.783 1.00 0.00 ? ? ? ? ? 69 ASN A O 5 ATOM 10270 C CB . ASN A 1 69 ? 1.360 -7.374 11.554 1.00 0.00 ? ? ? ? ? 69 ASN A CB 5 ATOM 10271 C CG . ASN A 1 69 ? 0.166 -6.993 12.432 1.00 0.00 ? ? ? ? ? 69 ASN A CG 5 ATOM 10272 O OD1 . ASN A 1 69 ? -0.931 -6.744 11.960 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 5 ATOM 10273 N ND2 . ASN A 1 69 ? 0.440 -6.961 13.733 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 5 ATOM 10274 H H . ASN A 1 69 ? -0.648 -6.408 9.242 1.00 0.00 ? ? ? ? ? 69 ASN A H 5 ATOM 10275 H HA . ASN A 1 69 ? 1.840 -7.464 9.440 1.00 0.00 ? ? ? ? ? 69 ASN A HA 5 ATOM 10276 H HB2 . ASN A 1 69 ? 1.754 -8.340 11.869 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 5 ATOM 10277 H HB3 . ASN A 1 69 ? 2.160 -6.645 11.686 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 5 ATOM 10278 H HD21 . ASN A 1 69 ? 1.362 -7.176 14.055 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 5 ATOM 10279 H HD22 . ASN A 1 69 ? -0.276 -6.722 14.389 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 5 ATOM 10280 N N . SER A 1 70 ? 0.175 -9.262 8.712 1.00 0.00 ? ? ? ? ? 70 SER A N 5 ATOM 10281 C CA . SER A 1 70 ? -0.618 -10.436 8.391 1.00 0.00 ? ? ? ? ? 70 SER A CA 5 ATOM 10282 C C . SER A 1 70 ? -0.039 -11.139 7.162 1.00 0.00 ? ? ? ? ? 70 SER A C 5 ATOM 10283 O O . SER A 1 70 ? 1.087 -10.856 6.754 1.00 0.00 ? ? ? ? ? 70 SER A O 5 ATOM 10284 C CB . SER A 1 70 ? -2.082 -10.062 8.148 1.00 0.00 ? ? ? ? ? 70 SER A CB 5 ATOM 10285 O OG . SER A 1 70 ? -2.974 -11.075 8.605 1.00 0.00 ? ? ? ? ? 70 SER A OG 5 ATOM 10286 H H . SER A 1 70 ? 0.796 -8.960 7.989 1.00 0.00 ? ? ? ? ? 70 SER A H 5 ATOM 10287 H HA . SER A 1 70 ? -0.549 -11.080 9.268 1.00 0.00 ? ? ? ? ? 70 SER A HA 5 ATOM 10288 H HB2 . SER A 1 70 ? -2.306 -9.125 8.657 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 5 ATOM 10289 H HB3 . SER A 1 70 ? -2.241 -9.893 7.083 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 5 ATOM 10290 H HG . SER A 1 70 ? -3.017 -11.067 9.604 1.00 0.00 ? ? ? ? ? 70 SER A HG 5 ATOM 10291 N N . SER A 1 71 ? -0.834 -12.041 6.606 1.00 0.00 ? ? ? ? ? 71 SER A N 5 ATOM 10292 C CA . SER A 1 71 ? -0.413 -12.786 5.431 1.00 0.00 ? ? ? ? ? 71 SER A CA 5 ATOM 10293 C C . SER A 1 71 ? -1.569 -12.885 4.433 1.00 0.00 ? ? ? ? ? 71 SER A C 5 ATOM 10294 O O . SER A 1 71 ? -2.732 -12.942 4.829 1.00 0.00 ? ? ? ? ? 71 SER A O 5 ATOM 10295 C CB . SER A 1 71 ? 0.080 -14.183 5.813 1.00 0.00 ? ? ? ? ? 71 SER A CB 5 ATOM 10296 O OG . SER A 1 71 ? -0.989 -15.122 5.899 1.00 0.00 ? ? ? ? ? 71 SER A OG 5 ATOM 10297 H H . SER A 1 71 ? -1.748 -12.265 6.944 1.00 0.00 ? ? ? ? ? 71 SER A H 5 ATOM 10298 H HA . SER A 1 71 ? 0.411 -12.214 5.006 1.00 0.00 ? ? ? ? ? 71 SER A HA 5 ATOM 10299 H HB2 . SER A 1 71 ? 0.805 -14.526 5.074 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 5 ATOM 10300 H HB3 . SER A 1 71 ? 0.599 -14.136 6.770 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 5 ATOM 10301 H HG . SER A 1 71 ? -1.593 -14.883 6.659 1.00 0.00 ? ? ? ? ? 71 SER A HG 5 ATOM 10302 N N . CYS A 1 72 ? -1.208 -12.903 3.159 1.00 0.00 ? ? ? ? ? 72 CYS A N 5 ATOM 10303 C CA . CYS A 1 72 ? -2.200 -12.994 2.101 1.00 0.00 ? ? ? ? ? 72 CYS A CA 5 ATOM 10304 C C . CYS A 1 72 ? -2.003 -14.324 1.371 1.00 0.00 ? ? ? ? ? 72 CYS A C 5 ATOM 10305 O O . CYS A 1 72 ? -0.936 -14.579 0.816 1.00 0.00 ? ? ? ? ? 72 CYS A O 5 ATOM 10306 C CB . CYS A 1 72 ? -2.121 -11.801 1.146 1.00 0.00 ? ? ? ? ? 72 CYS A CB 5 ATOM 10307 S SG . CYS A 1 72 ? -3.423 -11.936 -0.133 1.00 0.00 ? ? ? ? ? 72 CYS A SG 5 ATOM 10308 H H . CYS A 1 72 ? -0.260 -12.856 2.845 1.00 0.00 ? ? ? ? ? 72 CYS A H 5 ATOM 10309 H HA . CYS A 1 72 ? -3.177 -12.959 2.584 1.00 0.00 ? ? ? ? ? 72 CYS A HA 5 ATOM 10310 H HB2 . CYS A 1 72 ? -2.240 -10.871 1.702 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 5 ATOM 10311 H HB3 . CYS A 1 72 ? -1.139 -11.767 0.675 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 5 ATOM 10312 H HG . CYS A 1 72 ? -3.335 -13.254 -0.283 1.00 0.00 ? ? ? ? ? 72 CYS A HG 5 ATOM 10313 N N . ASP A 1 73 ? -3.050 -15.136 1.394 1.00 0.00 ? ? ? ? ? 73 ASP A N 5 ATOM 10314 C CA . ASP A 1 73 ? -3.005 -16.434 0.742 1.00 0.00 ? ? ? ? ? 73 ASP A CA 5 ATOM 10315 C C . ASP A 1 73 ? -2.685 -16.242 -0.743 1.00 0.00 ? ? ? ? ? 73 ASP A C 5 ATOM 10316 O O . ASP A 1 73 ? -2.792 -15.134 -1.266 1.00 0.00 ? ? ? ? ? 73 ASP A O 5 ATOM 10317 C CB . ASP A 1 73 ? -4.353 -17.150 0.846 1.00 0.00 ? ? ? ? ? 73 ASP A CB 5 ATOM 10318 C CG . ASP A 1 73 ? -4.538 -18.000 2.105 1.00 0.00 ? ? ? ? ? 73 ASP A CG 5 ATOM 10319 O OD1 . ASP A 1 73 ? -5.372 -18.928 2.045 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 5 ATOM 10320 O OD2 . ASP A 1 73 ? -3.841 -17.701 3.098 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 5 ATOM 10321 H H . ASP A 1 73 ? -3.915 -14.921 1.848 1.00 0.00 ? ? ? ? ? 73 ASP A H 5 ATOM 10322 H HA . ASP A 1 73 ? -2.230 -16.992 1.266 1.00 0.00 ? ? ? ? ? 73 ASP A HA 5 ATOM 10323 H HB2 . ASP A 1 73 ? -5.147 -16.404 0.809 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 5 ATOM 10324 H HB3 . ASP A 1 73 ? -4.476 -17.790 -0.028 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 5 ATOM 10325 N N . PRO A 1 74 ? -2.290 -17.368 -1.395 1.00 0.00 ? ? ? ? ? 74 PRO A N 5 ATOM 10326 C CA . PRO A 1 74 ? -1.954 -17.335 -2.808 1.00 0.00 ? ? ? ? ? 74 PRO A CA 5 ATOM 10327 C C . PRO A 1 74 ? -3.215 -17.236 -3.669 1.00 0.00 ? ? ? ? ? 74 PRO A C 5 ATOM 10328 O O . PRO A 1 74 ? -4.226 -17.871 -3.371 1.00 0.00 ? ? ? ? ? 74 PRO A O 5 ATOM 10329 C CB . PRO A 1 74 ? -1.164 -18.609 -3.055 1.00 0.00 ? ? ? ? ? 74 PRO A CB 5 ATOM 10330 C CG . PRO A 1 74 ? -1.483 -19.530 -1.888 1.00 0.00 ? ? ? ? ? 74 PRO A CG 5 ATOM 10331 C CD . PRO A 1 74 ? -2.153 -18.697 -0.807 1.00 0.00 ? ? ? ? ? 74 PRO A CD 5 ATOM 10332 H HA . PRO A 1 74 ? -1.416 -16.518 -3.018 1.00 0.00 ? ? ? ? ? 74 PRO A HA 5 ATOM 10333 H HB2 . PRO A 1 74 ? -1.448 -19.067 -4.003 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 5 ATOM 10334 H HB3 . PRO A 1 74 ? -0.096 -18.402 -3.109 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 5 ATOM 10335 H HG2 . PRO A 1 74 ? -2.140 -20.339 -2.209 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 5 ATOM 10336 H HG3 . PRO A 1 74 ? -0.573 -19.991 -1.506 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 5 ATOM 10337 H HD2 . PRO A 1 74 ? -3.123 -19.111 -0.533 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 5 ATOM 10338 H HD3 . PRO A 1 74 ? -1.551 -18.668 0.100 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 5 ATOM 10339 N N . GLY A 1 75 ? -3.115 -16.436 -4.721 1.00 0.00 ? ? ? ? ? 75 GLY A N 5 ATOM 10340 C CA . GLY A 1 75 ? -4.234 -16.247 -5.627 1.00 0.00 ? ? ? ? ? 75 GLY A CA 5 ATOM 10341 C C . GLY A 1 75 ? -5.358 -15.457 -4.953 1.00 0.00 ? ? ? ? ? 75 GLY A C 5 ATOM 10342 O O . GLY A 1 75 ? -6.528 -15.618 -5.297 1.00 0.00 ? ? ? ? ? 75 GLY A O 5 ATOM 10343 H H . GLY A 1 75 ? -2.289 -15.924 -4.957 1.00 0.00 ? ? ? ? ? 75 GLY A H 5 ATOM 10344 H HA2 . GLY A 1 75 ? -3.899 -15.719 -6.520 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 5 ATOM 10345 H HA3 . GLY A 1 75 ? -4.611 -17.217 -5.953 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 5 ATOM 10346 N N . ALA A 1 76 ? -4.963 -14.621 -4.004 1.00 0.00 ? ? ? ? ? 76 ALA A N 5 ATOM 10347 C CA . ALA A 1 76 ? -5.923 -13.806 -3.279 1.00 0.00 ? ? ? ? ? 76 ALA A CA 5 ATOM 10348 C C . ALA A 1 76 ? -5.410 -12.366 -3.205 1.00 0.00 ? ? ? ? ? 76 ALA A C 5 ATOM 10349 O O . ALA A 1 76 ? -4.349 -12.053 -3.743 1.00 0.00 ? ? ? ? ? 76 ALA A O 5 ATOM 10350 C CB . ALA A 1 76 ? -6.162 -14.410 -1.894 1.00 0.00 ? ? ? ? ? 76 ALA A CB 5 ATOM 10351 H H . ALA A 1 76 ? -4.010 -14.496 -3.730 1.00 0.00 ? ? ? ? ? 76 ALA A H 5 ATOM 10352 H HA . ALA A 1 76 ? -6.859 -13.821 -3.835 1.00 0.00 ? ? ? ? ? 76 ALA A HA 5 ATOM 10353 H HB1 . ALA A 1 76 ? -7.017 -13.921 -1.426 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 5 ATOM 10354 H HB2 . ALA A 1 76 ? -6.364 -15.477 -1.993 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 5 ATOM 10355 H HB3 . ALA A 1 76 ? -5.277 -14.264 -1.275 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 5 ATOM 10356 N N . SER A 1 77 ? -6.187 -11.528 -2.535 1.00 0.00 ? ? ? ? ? 77 SER A N 5 ATOM 10357 C CA . SER A 1 77 ? -5.825 -10.129 -2.385 1.00 0.00 ? ? ? ? ? 77 SER A CA 5 ATOM 10358 C C . SER A 1 77 ? -6.208 -9.637 -0.988 1.00 0.00 ? ? ? ? ? 77 SER A C 5 ATOM 10359 O O . SER A 1 77 ? -7.271 -9.982 -0.474 1.00 0.00 ? ? ? ? ? 77 SER A O 5 ATOM 10360 C CB . SER A 1 77 ? -6.499 -9.268 -3.454 1.00 0.00 ? ? ? ? ? 77 SER A CB 5 ATOM 10361 O OG . SER A 1 77 ? -7.834 -9.690 -3.716 1.00 0.00 ? ? ? ? ? 77 SER A OG 5 ATOM 10362 H H . SER A 1 77 ? -7.048 -11.791 -2.100 1.00 0.00 ? ? ? ? ? 77 SER A H 5 ATOM 10363 H HA . SER A 1 77 ? -4.744 -10.095 -2.519 1.00 0.00 ? ? ? ? ? 77 SER A HA 5 ATOM 10364 H HB2 . SER A 1 77 ? -6.504 -8.227 -3.131 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 5 ATOM 10365 H HB3 . SER A 1 77 ? -5.917 -9.312 -4.375 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 5 ATOM 10366 H HG . SER A 1 77 ? -8.451 -9.324 -3.020 1.00 0.00 ? ? ? ? ? 77 SER A HG 5 ATOM 10367 N N . ILE A 1 78 ? -5.321 -8.838 -0.413 1.00 0.00 ? ? ? ? ? 78 ILE A N 5 ATOM 10368 C CA . ILE A 1 78 ? -5.553 -8.294 0.915 1.00 0.00 ? ? ? ? ? 78 ILE A CA 5 ATOM 10369 C C . ILE A 1 78 ? -5.917 -6.813 0.798 1.00 0.00 ? ? ? ? ? 78 ILE A C 5 ATOM 10370 O O . ILE A 1 78 ? -5.786 -6.220 -0.271 1.00 0.00 ? ? ? ? ? 78 ILE A O 5 ATOM 10371 C CB . ILE A 1 78 ? -4.350 -8.562 1.821 1.00 0.00 ? ? ? ? ? 78 ILE A CB 5 ATOM 10372 C CG1 . ILE A 1 78 ? -4.773 -8.622 3.290 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 5 ATOM 10373 C CG2 . ILE A 1 78 ? -3.245 -7.531 1.584 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 5 ATOM 10374 C CD1 . ILE A 1 78 ? -4.408 -9.972 3.911 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 5 ATOM 10375 H H . ILE A 1 78 ? -4.459 -8.562 -0.838 1.00 0.00 ? ? ? ? ? 78 ILE A H 5 ATOM 10376 H HA . ILE A 1 78 ? -6.403 -8.827 1.342 1.00 0.00 ? ? ? ? ? 78 ILE A HA 5 ATOM 10377 H HB . ILE A 1 78 ? -3.939 -9.539 1.564 1.00 0.00 ? ? ? ? ? 78 ILE A HB 5 ATOM 10378 H HG12 . ILE A 1 78 ? -4.287 -7.820 3.845 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 5 ATOM 10379 H HG13 . ILE A 1 78 ? -5.847 -8.460 3.370 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 5 ATOM 10380 H HG21 . ILE A 1 78 ? -3.347 -6.718 2.303 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 5 ATOM 10381 H HG22 . ILE A 1 78 ? -2.271 -8.006 1.709 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 5 ATOM 10382 H HG23 . ILE A 1 78 ? -3.328 -7.135 0.573 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 5 ATOM 10383 H HD11 . ILE A 1 78 ? -5.294 -10.605 3.952 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 5 ATOM 10384 H HD12 . ILE A 1 78 ? -3.643 -10.457 3.304 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 5 ATOM 10385 H HD13 . ILE A 1 78 ? -4.026 -9.817 4.920 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 5 ATOM 10386 N N . ASP A 1 79 ? -6.368 -6.258 1.914 1.00 0.00 ? ? ? ? ? 79 ASP A N 5 ATOM 10387 C CA . ASP A 1 79 ? -6.752 -4.857 1.950 1.00 0.00 ? ? ? ? ? 79 ASP A CA 5 ATOM 10388 C C . ASP A 1 79 ? -6.085 -4.181 3.150 1.00 0.00 ? ? ? ? ? 79 ASP A C 5 ATOM 10389 O O . ASP A 1 79 ? -6.378 -4.515 4.297 1.00 0.00 ? ? ? ? ? 79 ASP A O 5 ATOM 10390 C CB . ASP A 1 79 ? -8.267 -4.705 2.104 1.00 0.00 ? ? ? ? ? 79 ASP A CB 5 ATOM 10391 C CG . ASP A 1 79 ? -8.877 -5.467 3.282 1.00 0.00 ? ? ? ? ? 79 ASP A CG 5 ATOM 10392 O OD1 . ASP A 1 79 ? -8.765 -6.712 3.272 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 5 ATOM 10393 O OD2 . ASP A 1 79 ? -9.442 -4.787 4.166 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 5 ATOM 10394 H H . ASP A 1 79 ? -6.471 -6.747 2.780 1.00 0.00 ? ? ? ? ? 79 ASP A H 5 ATOM 10395 H HA . ASP A 1 79 ? -6.417 -4.443 0.999 1.00 0.00 ? ? ? ? ? 79 ASP A HA 5 ATOM 10396 H HB2 . ASP A 1 79 ? -8.501 -3.646 2.215 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 5 ATOM 10397 H HB3 . ASP A 1 79 ? -8.745 -5.043 1.185 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 5 ATOM 10398 N N . ILE A 1 80 ? -5.201 -3.242 2.844 1.00 0.00 ? ? ? ? ? 80 ILE A N 5 ATOM 10399 C CA . ILE A 1 80 ? -4.490 -2.516 3.882 1.00 0.00 ? ? ? ? ? 80 ILE A CA 5 ATOM 10400 C C . ILE A 1 80 ? -4.903 -1.043 3.843 1.00 0.00 ? ? ? ? ? 80 ILE A C 5 ATOM 10401 O O . ILE A 1 80 ? -4.559 -0.324 2.906 1.00 0.00 ? ? ? ? ? 80 ILE A O 5 ATOM 10402 C CB . ILE A 1 80 ? -2.982 -2.736 3.753 1.00 0.00 ? ? ? ? ? 80 ILE A CB 5 ATOM 10403 C CG1 . ILE A 1 80 ? -2.677 -4.122 3.182 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 5 ATOM 10404 C CG2 . ILE A 1 80 ? -2.277 -2.500 5.090 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 5 ATOM 10405 C CD1 . ILE A 1 80 ? -3.060 -5.221 4.175 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 5 ATOM 10406 H H . ILE A 1 80 ? -4.969 -2.977 1.908 1.00 0.00 ? ? ? ? ? 80 ILE A H 5 ATOM 10407 H HA . ILE A 1 80 ? -4.796 -2.935 4.841 1.00 0.00 ? ? ? ? ? 80 ILE A HA 5 ATOM 10408 H HB . ILE A 1 80 ? -2.589 -2.003 3.048 1.00 0.00 ? ? ? ? ? 80 ILE A HB 5 ATOM 10409 H HG12 . ILE A 1 80 ? -3.223 -4.263 2.249 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 5 ATOM 10410 H HG13 . ILE A 1 80 ? -1.616 -4.196 2.944 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 5 ATOM 10411 H HG21 . ILE A 1 80 ? -1.733 -1.556 5.053 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 5 ATOM 10412 H HG22 . ILE A 1 80 ? -3.017 -2.460 5.890 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 5 ATOM 10413 H HG23 . ILE A 1 80 ? -1.578 -3.314 5.282 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 5 ATOM 10414 H HD11 . ILE A 1 80 ? -2.457 -6.109 3.984 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 5 ATOM 10415 H HD12 . ILE A 1 80 ? -2.880 -4.871 5.191 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 5 ATOM 10416 H HD13 . ILE A 1 80 ? -4.115 -5.466 4.056 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 5 ATOM 10417 N N . ILE A 1 81 ? -5.634 -0.638 4.871 1.00 0.00 ? ? ? ? ? 81 ILE A N 5 ATOM 10418 C CA . ILE A 1 81 ? -6.096 0.736 4.965 1.00 0.00 ? ? ? ? ? 81 ILE A CA 5 ATOM 10419 C C . ILE A 1 81 ? -4.981 1.606 5.547 1.00 0.00 ? ? ? ? ? 81 ILE A C 5 ATOM 10420 O O . ILE A 1 81 ? -4.211 1.152 6.392 1.00 0.00 ? ? ? ? ? 81 ILE A O 5 ATOM 10421 C CB . ILE A 1 81 ? -7.407 0.807 5.752 1.00 0.00 ? ? ? ? ? 81 ILE A CB 5 ATOM 10422 C CG1 . ILE A 1 81 ? -8.587 0.344 4.896 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 5 ATOM 10423 C CG2 . ILE A 1 81 ? -7.628 2.209 6.323 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 5 ATOM 10424 C CD1 . ILE A 1 81 ? -8.656 -1.183 4.838 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 5 ATOM 10425 H H . ILE A 1 81 ? -5.909 -1.230 5.629 1.00 0.00 ? ? ? ? ? 81 ILE A H 5 ATOM 10426 H HA . ILE A 1 81 ? -6.310 1.079 3.953 1.00 0.00 ? ? ? ? ? 81 ILE A HA 5 ATOM 10427 H HB . ILE A 1 81 ? -7.335 0.123 6.598 1.00 0.00 ? ? ? ? ? 81 ILE A HB 5 ATOM 10428 H HG12 . ILE A 1 81 ? -9.516 0.739 5.307 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 5 ATOM 10429 H HG13 . ILE A 1 81 ? -8.488 0.745 3.887 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 5 ATOM 10430 H HG21 . ILE A 1 81 ? -8.519 2.210 6.951 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 5 ATOM 10431 H HG22 . ILE A 1 81 ? -6.763 2.500 6.919 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 5 ATOM 10432 H HG23 . ILE A 1 81 ? -7.759 2.918 5.505 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 5 ATOM 10433 H HD11 . ILE A 1 81 ? -8.607 -1.510 3.799 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 5 ATOM 10434 H HD12 . ILE A 1 81 ? -7.819 -1.607 5.392 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 5 ATOM 10435 H HD13 . ILE A 1 81 ? -9.593 -1.521 5.281 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 5 ATOM 10436 N N . VAL A 1 82 ? -4.930 2.842 5.073 1.00 0.00 ? ? ? ? ? 82 VAL A N 5 ATOM 10437 C CA . VAL A 1 82 ? -3.922 3.780 5.536 1.00 0.00 ? ? ? ? ? 82 VAL A CA 5 ATOM 10438 C C . VAL A 1 82 ? -4.563 5.156 5.732 1.00 0.00 ? ? ? ? ? 82 VAL A C 5 ATOM 10439 O O . VAL A 1 82 ? -4.719 5.913 4.775 1.00 0.00 ? ? ? ? ? 82 VAL A O 5 ATOM 10440 C CB . VAL A 1 82 ? -2.742 3.804 4.561 1.00 0.00 ? ? ? ? ? 82 VAL A CB 5 ATOM 10441 C CG1 . VAL A 1 82 ? -1.785 4.953 4.887 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 5 ATOM 10442 C CG2 . VAL A 1 82 ? -2.007 2.462 4.558 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 5 ATOM 10443 H H . VAL A 1 82 ? -5.560 3.204 4.386 1.00 0.00 ? ? ? ? ? 82 VAL A H 5 ATOM 10444 H HA . VAL A 1 82 ? -3.557 3.423 6.499 1.00 0.00 ? ? ? ? ? 82 VAL A HA 5 ATOM 10445 H HB . VAL A 1 82 ? -3.138 3.971 3.560 1.00 0.00 ? ? ? ? ? 82 VAL A HB 5 ATOM 10446 H HG11 . VAL A 1 82 ? -1.155 4.672 5.730 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 5 ATOM 10447 H HG12 . VAL A 1 82 ? -1.159 5.161 4.019 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 5 ATOM 10448 H HG13 . VAL A 1 82 ? -2.360 5.843 5.142 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 5 ATOM 10449 H HG21 . VAL A 1 82 ? -1.734 2.195 5.579 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 5 ATOM 10450 H HG22 . VAL A 1 82 ? -2.658 1.692 4.142 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 5 ATOM 10451 H HG23 . VAL A 1 82 ? -1.106 2.543 3.950 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 5 ATOM 10452 N N . SER A 1 83 ? -4.916 5.436 6.977 1.00 0.00 ? ? ? ? ? 83 SER A N 5 ATOM 10453 C CA . SER A 1 83 ? -5.536 6.707 7.311 1.00 0.00 ? ? ? ? ? 83 SER A CA 5 ATOM 10454 C C . SER A 1 83 ? -4.644 7.487 8.279 1.00 0.00 ? ? ? ? ? 83 SER A C 5 ATOM 10455 O O . SER A 1 83 ? -4.228 6.958 9.308 1.00 0.00 ? ? ? ? ? 83 SER A O 5 ATOM 10456 C CB . SER A 1 83 ? -6.925 6.500 7.919 1.00 0.00 ? ? ? ? ? 83 SER A CB 5 ATOM 10457 O OG . SER A 1 83 ? -7.292 7.567 8.789 1.00 0.00 ? ? ? ? ? 83 SER A OG 5 ATOM 10458 H H . SER A 1 83 ? -4.785 4.815 7.749 1.00 0.00 ? ? ? ? ? 83 SER A H 5 ATOM 10459 H HA . SER A 1 83 ? -5.631 7.240 6.364 1.00 0.00 ? ? ? ? ? 83 SER A HA 5 ATOM 10460 H HB2 . SER A 1 83 ? -7.661 6.413 7.120 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 5 ATOM 10461 H HB3 . SER A 1 83 ? -6.942 5.560 8.471 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 5 ATOM 10462 H HG . SER A 1 83 ? -6.864 8.418 8.485 1.00 0.00 ? ? ? ? ? 83 SER A HG 5 ATOM 10463 N N . PRO A 1 84 ? -4.369 8.765 7.904 1.00 0.00 ? ? ? ? ? 84 PRO A N 5 ATOM 10464 C CA . PRO A 1 84 ? -3.534 9.623 8.727 1.00 0.00 ? ? ? ? ? 84 PRO A CA 5 ATOM 10465 C C . PRO A 1 84 ? -4.297 10.112 9.959 1.00 0.00 ? ? ? ? ? 84 PRO A C 5 ATOM 10466 O O . PRO A 1 84 ? -5.526 10.144 9.960 1.00 0.00 ? ? ? ? ? 84 PRO A O 5 ATOM 10467 C CB . PRO A 1 84 ? -3.104 10.754 7.806 1.00 0.00 ? ? ? ? ? 84 PRO A CB 5 ATOM 10468 C CG . PRO A 1 84 ? -4.083 10.740 6.644 1.00 0.00 ? ? ? ? ? 84 PRO A CG 5 ATOM 10469 C CD . PRO A 1 84 ? -4.844 9.425 6.691 1.00 0.00 ? ? ? ? ? 84 PRO A CD 5 ATOM 10470 H HA . PRO A 1 84 ? -2.749 9.112 9.076 1.00 0.00 ? ? ? ? ? 84 PRO A HA 5 ATOM 10471 H HB2 . PRO A 1 84 ? -3.129 11.712 8.326 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 5 ATOM 10472 H HB3 . PRO A 1 84 ? -2.082 10.607 7.458 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 5 ATOM 10473 H HG2 . PRO A 1 84 ? -4.772 11.582 6.714 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 5 ATOM 10474 H HG3 . PRO A 1 84 ? -3.553 10.840 5.697 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 5 ATOM 10475 H HD2 . PRO A 1 84 ? -5.921 9.591 6.726 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 5 ATOM 10476 H HD3 . PRO A 1 84 ? -4.644 8.820 5.807 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 5 ATOM 10477 N N . HIS A 1 85 ? -3.536 10.482 10.979 1.00 0.00 ? ? ? ? ? 85 HIS A N 5 ATOM 10478 C CA . HIS A 1 85 ? -4.125 10.968 12.215 1.00 0.00 ? ? ? ? ? 85 HIS A CA 5 ATOM 10479 C C . HIS A 1 85 ? -5.181 12.027 11.898 1.00 0.00 ? ? ? ? ? 85 HIS A C 5 ATOM 10480 O O . HIS A 1 85 ? -5.364 12.400 10.740 1.00 0.00 ? ? ? ? ? 85 HIS A O 5 ATOM 10481 C CB . HIS A 1 85 ? -3.043 11.476 13.170 1.00 0.00 ? ? ? ? ? 85 HIS A CB 5 ATOM 10482 C CG . HIS A 1 85 ? -2.913 10.668 14.438 1.00 0.00 ? ? ? ? ? 85 HIS A CG 5 ATOM 10483 N ND1 . HIS A 1 85 ? -4.007 10.180 15.131 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 5 ATOM 10484 C CD2 . HIS A 1 85 ? -1.808 10.266 15.130 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 5 ATOM 10485 C CE1 . HIS A 1 85 ? -3.569 9.517 16.192 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 5 ATOM 10486 N NE2 . HIS A 1 85 ? -2.206 9.572 16.190 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 5 ATOM 10487 H H . HIS A 1 85 ? -2.536 10.452 10.970 1.00 0.00 ? ? ? ? ? 85 HIS A H 5 ATOM 10488 H HA . HIS A 1 85 ? -4.610 10.113 12.688 1.00 0.00 ? ? ? ? ? 85 HIS A HA 5 ATOM 10489 H HB2 . HIS A 1 85 ? -2.084 11.474 12.650 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 5 ATOM 10490 H HB3 . HIS A 1 85 ? -3.261 12.512 13.431 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 5 ATOM 10491 H HD1 . HIS A 1 85 ? -4.965 10.306 14.875 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 5 ATOM 10492 H HD2 . HIS A 1 85 ? -0.774 10.480 14.859 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 5 ATOM 10493 H HE1 . HIS A 1 85 ? -4.189 9.016 16.935 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 5 ATOM 10494 N N . GLY A 1 86 ? -5.850 12.483 12.947 1.00 0.00 ? ? ? ? ? 86 GLY A N 5 ATOM 10495 C CA . GLY A 1 86 ? -6.884 13.492 12.795 1.00 0.00 ? ? ? ? ? 86 GLY A CA 5 ATOM 10496 C C . GLY A 1 86 ? -6.437 14.829 13.391 1.00 0.00 ? ? ? ? ? 86 GLY A C 5 ATOM 10497 O O . GLY A 1 86 ? -6.997 15.288 14.385 1.00 0.00 ? ? ? ? ? 86 GLY A O 5 ATOM 10498 H H . GLY A 1 86 ? -5.696 12.174 13.886 1.00 0.00 ? ? ? ? ? 86 GLY A H 5 ATOM 10499 H HA2 . GLY A 1 86 ? -7.119 13.622 11.739 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 5 ATOM 10500 H HA3 . GLY A 1 86 ? -7.798 13.159 13.286 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 5 ATOM 10501 N N . GLY A 1 87 ? -5.432 15.416 12.758 1.00 0.00 ? ? ? ? ? 87 GLY A N 5 ATOM 10502 C CA . GLY A 1 87 ? -4.903 16.691 13.213 1.00 0.00 ? ? ? ? ? 87 GLY A CA 5 ATOM 10503 C C . GLY A 1 87 ? -3.741 17.149 12.330 1.00 0.00 ? ? ? ? ? 87 GLY A C 5 ATOM 10504 O O . GLY A 1 87 ? -3.823 18.188 11.678 1.00 0.00 ? ? ? ? ? 87 GLY A O 5 ATOM 10505 H H . GLY A 1 87 ? -4.982 15.036 11.950 1.00 0.00 ? ? ? ? ? 87 GLY A H 5 ATOM 10506 H HA2 . GLY A 1 87 ? -5.693 17.442 13.199 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 5 ATOM 10507 H HA3 . GLY A 1 87 ? -4.567 16.601 14.246 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 5 ATOM 10508 N N . LEU A 1 88 ? -2.683 16.350 12.338 1.00 0.00 ? ? ? ? ? 88 LEU A N 5 ATOM 10509 C CA . LEU A 1 88 ? -1.505 16.660 11.547 1.00 0.00 ? ? ? ? ? 88 LEU A CA 5 ATOM 10510 C C . LEU A 1 88 ? -1.823 16.452 10.064 1.00 0.00 ? ? ? ? ? 88 LEU A C 5 ATOM 10511 O O . LEU A 1 88 ? -2.976 16.234 9.698 1.00 0.00 ? ? ? ? ? 88 LEU A O 5 ATOM 10512 C CB . LEU A 1 88 ? -0.302 15.852 12.037 1.00 0.00 ? ? ? ? ? 88 LEU A CB 5 ATOM 10513 C CG . LEU A 1 88 ? -0.467 14.331 12.028 1.00 0.00 ? ? ? ? ? 88 LEU A CG 5 ATOM 10514 C CD1 . LEU A 1 88 ? -0.775 13.804 13.431 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 5 ATOM 10515 C CD2 . LEU A 1 88 ? -1.525 13.900 11.009 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 5 ATOM 10516 H H . LEU A 1 88 ? -2.624 15.506 12.872 1.00 0.00 ? ? ? ? ? 88 LEU A H 5 ATOM 10517 H HA . LEU A 1 88 ? -1.272 17.713 11.706 1.00 0.00 ? ? ? ? ? 88 LEU A HA 5 ATOM 10518 H HB2 . LEU A 1 88 ? 0.559 16.108 11.419 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 5 ATOM 10519 H HB3 . LEU A 1 88 ? -0.069 16.166 13.054 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 5 ATOM 10520 H HG . LEU A 1 88 ? 0.478 13.886 11.717 1.00 0.00 ? ? ? ? ? 88 LEU A HG 5 ATOM 10521 H HD11 . LEU A 1 88 ? -1.842 13.902 13.629 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 5 ATOM 10522 H HD12 . LEU A 1 88 ? -0.487 12.755 13.496 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 5 ATOM 10523 H HD13 . LEU A 1 88 ? -0.215 14.381 14.166 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 5 ATOM 10524 H HD21 . LEU A 1 88 ? -1.688 12.825 11.087 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 5 ATOM 10525 H HD22 . LEU A 1 88 ? -2.459 14.424 11.212 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 5 ATOM 10526 H HD23 . LEU A 1 88 ? -1.182 14.144 10.004 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 5 ATOM 10527 N N . THR A 1 89 ? -0.779 16.528 9.252 1.00 0.00 ? ? ? ? ? 89 THR A N 5 ATOM 10528 C CA . THR A 1 89 ? -0.932 16.351 7.818 1.00 0.00 ? ? ? ? ? 89 THR A CA 5 ATOM 10529 C C . THR A 1 89 ? -0.291 15.036 7.371 1.00 0.00 ? ? ? ? ? 89 THR A C 5 ATOM 10530 O O . THR A 1 89 ? 0.066 14.202 8.202 1.00 0.00 ? ? ? ? ? 89 THR A O 5 ATOM 10531 C CB . THR A 1 89 ? -0.343 17.581 7.124 1.00 0.00 ? ? ? ? ? 89 THR A CB 5 ATOM 10532 O OG1 . THR A 1 89 ? 1.039 17.545 7.469 1.00 0.00 ? ? ? ? ? 89 THR A OG1 5 ATOM 10533 C CG2 . THR A 1 89 ? -0.844 18.893 7.732 1.00 0.00 ? ? ? ? ? 89 THR A CG2 5 ATOM 10534 H H . THR A 1 89 ? 0.156 16.707 9.558 1.00 0.00 ? ? ? ? ? 89 THR A H 5 ATOM 10535 H HA . THR A 1 89 ? -1.996 16.281 7.592 1.00 0.00 ? ? ? ? ? 89 THR A HA 5 ATOM 10536 H HB . THR A 1 89 ? -0.533 17.551 6.051 1.00 0.00 ? ? ? ? ? 89 THR A HB 5 ATOM 10537 H HG1 . THR A 1 89 ? 1.472 16.739 7.064 1.00 0.00 ? ? ? ? ? 89 THR A HG1 5 ATOM 10538 H HG21 . THR A 1 89 ? -0.814 18.824 8.820 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 5 ATOM 10539 H HG22 . THR A 1 89 ? -0.206 19.713 7.402 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 5 ATOM 10540 H HG23 . THR A 1 89 ? -1.868 19.076 7.407 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 5 ATOM 10541 N N . VAL A 1 90 ? -0.165 14.892 6.060 1.00 0.00 ? ? ? ? ? 90 VAL A N 5 ATOM 10542 C CA . VAL A 1 90 ? 0.427 13.692 5.493 1.00 0.00 ? ? ? ? ? 90 VAL A CA 5 ATOM 10543 C C . VAL A 1 90 ? 1.860 13.996 5.050 1.00 0.00 ? ? ? ? ? 90 VAL A C 5 ATOM 10544 O O . VAL A 1 90 ? 2.630 13.082 4.757 1.00 0.00 ? ? ? ? ? 90 VAL A O 5 ATOM 10545 C CB . VAL A 1 90 ? -0.450 13.162 4.358 1.00 0.00 ? ? ? ? ? 90 VAL A CB 5 ATOM 10546 C CG1 . VAL A 1 90 ? 0.367 12.310 3.385 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 5 ATOM 10547 C CG2 . VAL A 1 90 ? -1.642 12.375 4.907 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 5 ATOM 10548 H H . VAL A 1 90 ? -0.458 15.575 5.392 1.00 0.00 ? ? ? ? ? 90 VAL A H 5 ATOM 10549 H HA . VAL A 1 90 ? 0.456 12.936 6.279 1.00 0.00 ? ? ? ? ? 90 VAL A HA 5 ATOM 10550 H HB . VAL A 1 90 ? -0.840 14.018 3.807 1.00 0.00 ? ? ? ? ? 90 VAL A HB 5 ATOM 10551 H HG11 . VAL A 1 90 ? 0.788 11.455 3.915 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 5 ATOM 10552 H HG12 . VAL A 1 90 ? -0.278 11.957 2.580 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 5 ATOM 10553 H HG13 . VAL A 1 90 ? 1.175 12.911 2.966 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 5 ATOM 10554 H HG21 . VAL A 1 90 ? -1.398 11.313 4.928 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 5 ATOM 10555 H HG22 . VAL A 1 90 ? -1.868 12.716 5.917 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 5 ATOM 10556 H HG23 . VAL A 1 90 ? -2.510 12.536 4.267 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 5 ATOM 10557 N N . SER A 1 91 ? 2.174 15.282 5.014 1.00 0.00 ? ? ? ? ? 91 SER A N 5 ATOM 10558 C CA . SER A 1 91 ? 3.500 15.718 4.612 1.00 0.00 ? ? ? ? ? 91 SER A CA 5 ATOM 10559 C C . SER A 1 91 ? 3.831 15.171 3.222 1.00 0.00 ? ? ? ? ? 91 SER A C 5 ATOM 10560 O O . SER A 1 91 ? 3.081 14.365 2.673 1.00 0.00 ? ? ? ? ? 91 SER A O 5 ATOM 10561 C CB . SER A 1 91 ? 4.557 15.272 5.624 1.00 0.00 ? ? ? ? ? 91 SER A CB 5 ATOM 10562 O OG . SER A 1 91 ? 5.711 16.108 5.595 1.00 0.00 ? ? ? ? ? 91 SER A OG 5 ATOM 10563 H H . SER A 1 91 ? 1.542 16.019 5.254 1.00 0.00 ? ? ? ? ? 91 SER A H 5 ATOM 10564 H HA . SER A 1 91 ? 3.453 16.807 4.593 1.00 0.00 ? ? ? ? ? 91 SER A HA 5 ATOM 10565 H HB2 . SER A 1 91 ? 4.127 15.282 6.625 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 5 ATOM 10566 H HB3 . SER A 1 91 ? 4.850 14.244 5.413 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 5 ATOM 10567 H HG . SER A 1 91 ? 5.603 16.862 6.243 1.00 0.00 ? ? ? ? ? 91 SER A HG 5 ATOM 10568 N N . ALA A 1 92 ? 4.956 15.630 2.692 1.00 0.00 ? ? ? ? ? 92 ALA A N 5 ATOM 10569 C CA . ALA A 1 92 ? 5.395 15.196 1.377 1.00 0.00 ? ? ? ? ? 92 ALA A CA 5 ATOM 10570 C C . ALA A 1 92 ? 6.784 14.565 1.491 1.00 0.00 ? ? ? ? ? 92 ALA A C 5 ATOM 10571 O O . ALA A 1 92 ? 7.453 14.343 0.483 1.00 0.00 ? ? ? ? ? 92 ALA A O 5 ATOM 10572 C CB . ALA A 1 92 ? 5.372 16.385 0.413 1.00 0.00 ? ? ? ? ? 92 ALA A CB 5 ATOM 10573 H H . ALA A 1 92 ? 5.560 16.285 3.145 1.00 0.00 ? ? ? ? ? 92 ALA A H 5 ATOM 10574 H HA . ALA A 1 92 ? 4.691 14.444 1.023 1.00 0.00 ? ? ? ? ? 92 ALA A HA 5 ATOM 10575 H HB1 . ALA A 1 92 ? 4.401 16.877 0.467 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 5 ATOM 10576 H HB2 . ALA A 1 92 ? 6.153 17.092 0.690 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 5 ATOM 10577 H HB3 . ALA A 1 92 ? 5.545 16.031 -0.603 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 5 ATOM 10578 N N . GLN A 1 93 ? 7.177 14.294 2.727 1.00 0.00 ? ? ? ? ? 93 GLN A N 5 ATOM 10579 C CA . GLN A 1 93 ? 8.474 13.693 2.985 1.00 0.00 ? ? ? ? ? 93 GLN A CA 5 ATOM 10580 C C . GLN A 1 93 ? 8.303 12.262 3.499 1.00 0.00 ? ? ? ? ? 93 GLN A C 5 ATOM 10581 O O . GLN A 1 93 ? 9.153 11.406 3.259 1.00 0.00 ? ? ? ? ? 93 GLN A O 5 ATOM 10582 C CB . GLN A 1 93 ? 9.283 14.537 3.973 1.00 0.00 ? ? ? ? ? 93 GLN A CB 5 ATOM 10583 C CG . GLN A 1 93 ? 8.360 15.328 4.902 1.00 0.00 ? ? ? ? ? 93 GLN A CG 5 ATOM 10584 C CD . GLN A 1 93 ? 9.169 16.167 5.893 1.00 0.00 ? ? ? ? ? 93 GLN A CD 5 ATOM 10585 O OE1 . GLN A 1 93 ? 9.507 17.313 5.644 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 5 ATOM 10586 N NE2 . GLN A 1 93 ? 9.458 15.536 7.027 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 5 ATOM 10587 H H . GLN A 1 93 ? 6.626 14.478 3.541 1.00 0.00 ? ? ? ? ? 93 GLN A H 5 ATOM 10588 H HA . GLN A 1 93 ? 8.985 13.682 2.023 1.00 0.00 ? ? ? ? ? 93 GLN A HA 5 ATOM 10589 H HB2 . GLN A 1 93 ? 9.932 13.891 4.563 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 5 ATOM 10590 H HB3 . GLN A 1 93 ? 9.929 15.224 3.425 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 5 ATOM 10591 H HG2 . GLN A 1 93 ? 7.713 15.977 4.312 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 5 ATOM 10592 H HG3 . GLN A 1 93 ? 7.711 14.641 5.446 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 5 ATOM 10593 H HE21 . GLN A 1 93 ? 9.149 14.595 7.169 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 5 ATOM 10594 H HE22 . GLN A 1 93 ? 9.984 16.002 7.739 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 5 ATOM 10595 N N . ASP A 1 94 ? 7.198 12.046 4.198 1.00 0.00 ? ? ? ? ? 94 ASP A N 5 ATOM 10596 C CA . ASP A 1 94 ? 6.905 10.734 4.748 1.00 0.00 ? ? ? ? ? 94 ASP A CA 5 ATOM 10597 C C . ASP A 1 94 ? 7.024 9.684 3.641 1.00 0.00 ? ? ? ? ? 94 ASP A C 5 ATOM 10598 O O . ASP A 1 94 ? 6.995 10.018 2.458 1.00 0.00 ? ? ? ? ? 94 ASP A O 5 ATOM 10599 C CB . ASP A 1 94 ? 5.480 10.675 5.303 1.00 0.00 ? ? ? ? ? 94 ASP A CB 5 ATOM 10600 C CG . ASP A 1 94 ? 5.009 9.283 5.728 1.00 0.00 ? ? ? ? ? 94 ASP A CG 5 ATOM 10601 O OD1 . ASP A 1 94 ? 5.748 8.647 6.509 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 5 ATOM 10602 O OD2 . ASP A 1 94 ? 3.919 8.886 5.262 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 5 ATOM 10603 H H . ASP A 1 94 ? 6.511 12.748 4.389 1.00 0.00 ? ? ? ? ? 94 ASP A H 5 ATOM 10604 H HA . ASP A 1 94 ? 7.635 10.587 5.543 1.00 0.00 ? ? ? ? ? 94 ASP A HA 5 ATOM 10605 H HB2 . ASP A 1 94 ? 5.414 11.343 6.163 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 5 ATOM 10606 H HB3 . ASP A 1 94 ? 4.795 11.059 4.548 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 5 ATOM 10607 N N . ARG A 1 95 ? 7.155 8.435 4.066 1.00 0.00 ? ? ? ? ? 95 ARG A N 5 ATOM 10608 C CA . ARG A 1 95 ? 7.279 7.334 3.126 1.00 0.00 ? ? ? ? ? 95 ARG A CA 5 ATOM 10609 C C . ARG A 1 95 ? 6.673 6.060 3.718 1.00 0.00 ? ? ? ? ? 95 ARG A C 5 ATOM 10610 O O . ARG A 1 95 ? 6.684 5.870 4.933 1.00 0.00 ? ? ? ? ? 95 ARG A O 5 ATOM 10611 C CB . ARG A 1 95 ? 8.745 7.076 2.770 1.00 0.00 ? ? ? ? ? 95 ARG A CB 5 ATOM 10612 C CG . ARG A 1 95 ? 9.154 7.866 1.525 1.00 0.00 ? ? ? ? ? 95 ARG A CG 5 ATOM 10613 C CD . ARG A 1 95 ? 8.808 7.095 0.249 1.00 0.00 ? ? ? ? ? 95 ARG A CD 5 ATOM 10614 N NE . ARG A 1 95 ? 9.953 7.129 -0.688 1.00 0.00 ? ? ? ? ? 95 ARG A NE 5 ATOM 10615 C CZ . ARG A 1 95 ? 10.278 8.191 -1.438 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 5 ATOM 10616 N NH1 . ARG A 1 95 ? 9.548 9.312 -1.365 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 5 ATOM 10617 N NH2 . ARG A 1 95 ? 11.334 8.132 -2.261 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 5 ATOM 10618 H H . ARG A 1 95 ? 7.177 8.172 5.030 1.00 0.00 ? ? ? ? ? 95 ARG A H 5 ATOM 10619 H HA . ARG A 1 95 ? 6.727 7.658 2.243 1.00 0.00 ? ? ? ? ? 95 ARG A HA 5 ATOM 10620 H HB2 . ARG A 1 95 ? 9.381 7.357 3.609 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 5 ATOM 10621 H HB3 . ARG A 1 95 ? 8.898 6.011 2.597 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 5 ATOM 10622 H HG2 . ARG A 1 95 ? 8.648 8.831 1.520 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 5 ATOM 10623 H HG3 . ARG A 1 95 ? 10.225 8.067 1.554 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 5 ATOM 10624 H HD2 . ARG A 1 95 ? 8.559 6.063 0.494 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 5 ATOM 10625 H HD3 . ARG A 1 95 ? 7.928 7.532 -0.222 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 5 ATOM 10626 H HE . ARG A 1 95 ? 10.519 6.309 -0.767 1.00 0.00 ? ? ? ? ? 95 ARG A HE 5 ATOM 10627 H HH11 . ARG A 1 95 ? 8.760 9.356 -0.751 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 5 ATOM 10628 H HH12 . ARG A 1 95 ? 9.790 10.105 -1.925 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 5 ATOM 10629 H HH21 . ARG A 1 95 ? 11.879 7.296 -2.316 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 5 ATOM 10630 H HH22 . ARG A 1 95 ? 11.577 8.924 -2.821 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 5 ATOM 10631 N N . PHE A 1 96 ? 6.159 5.221 2.831 1.00 0.00 ? ? ? ? ? 96 PHE A N 5 ATOM 10632 C CA . PHE A 1 96 ? 5.549 3.970 3.251 1.00 0.00 ? ? ? ? ? 96 PHE A CA 5 ATOM 10633 C C . PHE A 1 96 ? 6.415 2.775 2.846 1.00 0.00 ? ? ? ? ? 96 PHE A C 5 ATOM 10634 O O . PHE A 1 96 ? 7.182 2.857 1.888 1.00 0.00 ? ? ? ? ? 96 PHE A O 5 ATOM 10635 C CB . PHE A 1 96 ? 4.198 3.870 2.540 1.00 0.00 ? ? ? ? ? 96 PHE A CB 5 ATOM 10636 C CG . PHE A 1 96 ? 3.060 4.594 3.262 1.00 0.00 ? ? ? ? ? 96 PHE A CG 5 ATOM 10637 C CD1 . PHE A 1 96 ? 2.669 5.829 2.849 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 5 ATOM 10638 C CD2 . PHE A 1 96 ? 2.439 4.002 4.318 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 5 ATOM 10639 C CE1 . PHE A 1 96 ? 1.613 6.501 3.520 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 5 ATOM 10640 C CE2 . PHE A 1 96 ? 1.383 4.673 4.988 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 5 ATOM 10641 C CZ . PHE A 1 96 ? 0.992 5.909 4.575 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 5 ATOM 10642 H H . PHE A 1 96 ? 6.154 5.383 1.845 1.00 0.00 ? ? ? ? ? 96 PHE A H 5 ATOM 10643 H HA . PHE A 1 96 ? 5.461 4.001 4.337 1.00 0.00 ? ? ? ? ? 96 PHE A HA 5 ATOM 10644 H HB2 . PHE A 1 96 ? 4.296 4.282 1.535 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 5 ATOM 10645 H HB3 . PHE A 1 96 ? 3.934 2.819 2.429 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 5 ATOM 10646 H HD1 . PHE A 1 96 ? 3.166 6.304 2.003 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 5 ATOM 10647 H HD2 . PHE A 1 96 ? 2.752 3.012 4.649 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 5 ATOM 10648 H HE1 . PHE A 1 96 ? 1.299 7.491 3.189 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 5 ATOM 10649 H HE2 . PHE A 1 96 ? 0.885 4.199 5.834 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 5 ATOM 10650 H HZ . PHE A 1 96 ? 0.181 6.424 5.090 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 5 ATOM 10651 N N . LEU A 1 97 ? 6.262 1.694 3.596 1.00 0.00 ? ? ? ? ? 97 LEU A N 5 ATOM 10652 C CA . LEU A 1 97 ? 7.020 0.484 3.327 1.00 0.00 ? ? ? ? ? 97 LEU A CA 5 ATOM 10653 C C . LEU A 1 97 ? 6.084 -0.724 3.390 1.00 0.00 ? ? ? ? ? 97 LEU A C 5 ATOM 10654 O O . LEU A 1 97 ? 5.179 -0.770 4.222 1.00 0.00 ? ? ? ? ? 97 LEU A O 5 ATOM 10655 C CB . LEU A 1 97 ? 8.220 0.382 4.271 1.00 0.00 ? ? ? ? ? 97 LEU A CB 5 ATOM 10656 C CG . LEU A 1 97 ? 8.968 -0.952 4.263 1.00 0.00 ? ? ? ? ? 97 LEU A CG 5 ATOM 10657 C CD1 . LEU A 1 97 ? 8.129 -2.056 4.911 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 5 ATOM 10658 C CD2 . LEU A 1 97 ? 9.410 -1.325 2.846 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 5 ATOM 10659 H H . LEU A 1 97 ? 5.636 1.636 4.373 1.00 0.00 ? ? ? ? ? 97 LEU A H 5 ATOM 10660 H HA . LEU A 1 97 ? 7.414 0.563 2.313 1.00 0.00 ? ? ? ? ? 97 LEU A HA 5 ATOM 10661 H HB2 . LEU A 1 97 ? 8.925 1.173 4.016 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 5 ATOM 10662 H HB3 . LEU A 1 97 ? 7.875 0.577 5.286 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 5 ATOM 10663 H HG . LEU A 1 97 ? 9.872 -0.841 4.863 1.00 0.00 ? ? ? ? ? 97 LEU A HG 5 ATOM 10664 H HD11 . LEU A 1 97 ? 7.576 -2.591 4.139 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 5 ATOM 10665 H HD12 . LEU A 1 97 ? 8.785 -2.750 5.436 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 5 ATOM 10666 H HD13 . LEU A 1 97 ? 7.429 -1.611 5.618 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 5 ATOM 10667 H HD21 . LEU A 1 97 ? 9.109 -2.350 2.630 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 5 ATOM 10668 H HD22 . LEU A 1 97 ? 8.942 -0.650 2.130 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 5 ATOM 10669 H HD23 . LEU A 1 97 ? 10.494 -1.241 2.770 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 5 ATOM 10670 N N . ILE A 1 98 ? 6.333 -1.674 2.500 1.00 0.00 ? ? ? ? ? 98 ILE A N 5 ATOM 10671 C CA . ILE A 1 98 ? 5.523 -2.879 2.444 1.00 0.00 ? ? ? ? ? 98 ILE A CA 5 ATOM 10672 C C . ILE A 1 98 ? 6.436 -4.093 2.263 1.00 0.00 ? ? ? ? ? 98 ILE A C 5 ATOM 10673 O O . ILE A 1 98 ? 7.243 -4.135 1.335 1.00 0.00 ? ? ? ? ? 98 ILE A O 5 ATOM 10674 C CB . ILE A 1 98 ? 4.447 -2.752 1.365 1.00 0.00 ? ? ? ? ? 98 ILE A CB 5 ATOM 10675 C CG1 . ILE A 1 98 ? 3.364 -1.755 1.784 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 5 ATOM 10676 C CG2 . ILE A 1 98 ? 3.860 -4.120 1.011 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 5 ATOM 10677 C CD1 . ILE A 1 98 ? 3.092 -0.741 0.671 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 5 ATOM 10678 H H . ILE A 1 98 ? 7.071 -1.629 1.826 1.00 0.00 ? ? ? ? ? 98 ILE A H 5 ATOM 10679 H HA . ILE A 1 98 ? 5.010 -2.972 3.401 1.00 0.00 ? ? ? ? ? 98 ILE A HA 5 ATOM 10680 H HB . ILE A 1 98 ? 4.914 -2.359 0.461 1.00 0.00 ? ? ? ? ? 98 ILE A HB 5 ATOM 10681 H HG12 . ILE A 1 98 ? 2.446 -2.290 2.026 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 5 ATOM 10682 H HG13 . ILE A 1 98 ? 3.677 -1.233 2.688 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 5 ATOM 10683 H HG21 . ILE A 1 98 ? 3.012 -3.989 0.339 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 5 ATOM 10684 H HG22 . ILE A 1 98 ? 4.622 -4.726 0.522 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 5 ATOM 10685 H HG23 . ILE A 1 98 ? 3.528 -4.619 1.922 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 5 ATOM 10686 H HD11 . ILE A 1 98 ? 2.421 0.034 1.042 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 5 ATOM 10687 H HD12 . ILE A 1 98 ? 4.031 -0.288 0.354 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 5 ATOM 10688 H HD13 . ILE A 1 98 ? 2.629 -1.247 -0.176 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 5 ATOM 10689 N N . MET A 1 99 ? 6.277 -5.052 3.163 1.00 0.00 ? ? ? ? ? 99 MET A N 5 ATOM 10690 C CA . MET A 1 99 ? 7.077 -6.264 3.114 1.00 0.00 ? ? ? ? ? 99 MET A CA 5 ATOM 10691 C C . MET A 1 99 ? 6.241 -7.454 2.637 1.00 0.00 ? ? ? ? ? 99 MET A C 5 ATOM 10692 O O . MET A 1 99 ? 5.021 -7.460 2.789 1.00 0.00 ? ? ? ? ? 99 MET A O 5 ATOM 10693 C CB . MET A 1 99 ? 7.640 -6.561 4.505 1.00 0.00 ? ? ? ? ? 99 MET A CB 5 ATOM 10694 C CG . MET A 1 99 ? 8.423 -5.363 5.047 1.00 0.00 ? ? ? ? ? 99 MET A CG 5 ATOM 10695 S SD . MET A 1 99 ? 8.104 -5.164 6.792 1.00 0.00 ? ? ? ? ? 99 MET A SD 5 ATOM 10696 C CE . MET A 1 99 ? 8.443 -6.822 7.360 1.00 0.00 ? ? ? ? ? 99 MET A CE 5 ATOM 10697 H H . MET A 1 99 ? 5.619 -5.011 3.915 1.00 0.00 ? ? ? ? ? 99 MET A H 5 ATOM 10698 H HA . MET A 1 99 ? 7.874 -6.061 2.399 1.00 0.00 ? ? ? ? ? 99 MET A HA 5 ATOM 10699 H HB2 . MET A 1 99 ? 6.826 -6.806 5.187 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 5 ATOM 10700 H HB3 . MET A 1 99 ? 8.291 -7.435 4.459 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 5 ATOM 10701 H HG2 . MET A 1 99 ? 9.490 -5.509 4.879 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 5 ATOM 10702 H HG3 . MET A 1 99 ? 8.136 -4.459 4.511 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 5 ATOM 10703 H HE1 . MET A 1 99 ? 8.588 -7.478 6.502 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 5 ATOM 10704 H HE2 . MET A 1 99 ? 9.346 -6.819 7.971 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 5 ATOM 10705 H HE3 . MET A 1 99 ? 7.604 -7.182 7.955 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 5 ATOM 10706 N N . ALA A 1 100 ? 6.932 -8.432 2.070 1.00 0.00 ? ? ? ? ? 100 ALA A N 5 ATOM 10707 C CA . ALA A 1 100 ? 6.269 -9.624 1.569 1.00 0.00 ? ? ? ? ? 100 ALA A CA 5 ATOM 10708 C C . ALA A 1 100 ? 7.300 -10.740 1.391 1.00 0.00 ? ? ? ? ? 100 ALA A C 5 ATOM 10709 O O . ALA A 1 100 ? 8.240 -10.602 0.609 1.00 0.00 ? ? ? ? ? 100 ALA A O 5 ATOM 10710 C CB . ALA A 1 100 ? 5.537 -9.293 0.267 1.00 0.00 ? ? ? ? ? 100 ALA A CB 5 ATOM 10711 H H . ALA A 1 100 ? 7.925 -8.419 1.950 1.00 0.00 ? ? ? ? ? 100 ALA A H 5 ATOM 10712 H HA . ALA A 1 100 ? 5.536 -9.933 2.315 1.00 0.00 ? ? ? ? ? 100 ALA A HA 5 ATOM 10713 H HB1 . ALA A 1 100 ? 4.488 -9.573 0.358 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 5 ATOM 10714 H HB2 . ALA A 1 100 ? 5.612 -8.223 0.070 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 5 ATOM 10715 H HB3 . ALA A 1 100 ? 5.991 -9.846 -0.555 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 5 ATOM 10716 N N . ALA A 1 101 ? 7.090 -11.820 2.129 1.00 0.00 ? ? ? ? ? 101 ALA A N 5 ATOM 10717 C CA . ALA A 1 101 ? 7.990 -12.958 2.063 1.00 0.00 ? ? ? ? ? 101 ALA A CA 5 ATOM 10718 C C . ALA A 1 101 ? 7.175 -14.236 1.852 1.00 0.00 ? ? ? ? ? 101 ALA A C 5 ATOM 10719 O O . ALA A 1 101 ? 6.196 -14.475 2.557 1.00 0.00 ? ? ? ? ? 101 ALA A O 5 ATOM 10720 C CB . ALA A 1 101 ? 8.841 -13.012 3.333 1.00 0.00 ? ? ? ? ? 101 ALA A CB 5 ATOM 10721 H H . ALA A 1 101 ? 6.323 -11.923 2.763 1.00 0.00 ? ? ? ? ? 101 ALA A H 5 ATOM 10722 H HA . ALA A 1 101 ? 8.648 -12.812 1.206 1.00 0.00 ? ? ? ? ? 101 ALA A HA 5 ATOM 10723 H HB1 . ALA A 1 101 ? 8.405 -12.360 4.090 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 5 ATOM 10724 H HB2 . ALA A 1 101 ? 8.870 -14.036 3.708 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 5 ATOM 10725 H HB3 . ALA A 1 101 ? 9.853 -12.679 3.107 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 5 ATOM 10726 N N . GLU A 1 102 ? 7.609 -15.023 0.879 1.00 0.00 ? ? ? ? ? 102 GLU A N 5 ATOM 10727 C CA . GLU A 1 102 ? 6.931 -16.270 0.566 1.00 0.00 ? ? ? ? ? 102 GLU A CA 5 ATOM 10728 C C . GLU A 1 102 ? 7.152 -17.289 1.686 1.00 0.00 ? ? ? ? ? 102 GLU A C 5 ATOM 10729 O O . GLU A 1 102 ? 8.288 -17.551 2.076 1.00 0.00 ? ? ? ? ? 102 GLU A O 5 ATOM 10730 C CB . GLU A 1 102 ? 7.399 -16.826 -0.780 1.00 0.00 ? ? ? ? ? 102 GLU A CB 5 ATOM 10731 C CG . GLU A 1 102 ? 6.208 -17.260 -1.637 1.00 0.00 ? ? ? ? ? 102 GLU A CG 5 ATOM 10732 C CD . GLU A 1 102 ? 6.625 -18.321 -2.658 1.00 0.00 ? ? ? ? ? 102 GLU A CD 5 ATOM 10733 O OE1 . GLU A 1 102 ? 7.285 -19.292 -2.229 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 5 ATOM 10734 O OE2 . GLU A 1 102 ? 6.274 -18.137 -3.843 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 5 ATOM 10735 H H . GLU A 1 102 ? 8.406 -14.821 0.310 1.00 0.00 ? ? ? ? ? 102 GLU A H 5 ATOM 10736 H HA . GLU A 1 102 ? 5.873 -16.016 0.500 1.00 0.00 ? ? ? ? ? 102 GLU A HA 5 ATOM 10737 H HB2 . GLU A 1 102 ? 7.975 -16.067 -1.310 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 5 ATOM 10738 H HB3 . GLU A 1 102 ? 8.062 -17.674 -0.617 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 5 ATOM 10739 H HG2 . GLU A 1 102 ? 5.420 -17.656 -0.997 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 5 ATOM 10740 H HG3 . GLU A 1 102 ? 5.793 -16.395 -2.155 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 5 ATOM 10741 N N . MET A 1 103 ? 6.047 -17.835 2.172 1.00 0.00 ? ? ? ? ? 103 MET A N 5 ATOM 10742 C CA . MET A 1 103 ? 6.105 -18.819 3.239 1.00 0.00 ? ? ? ? ? 103 MET A CA 5 ATOM 10743 C C . MET A 1 103 ? 6.264 -20.232 2.674 1.00 0.00 ? ? ? ? ? 103 MET A C 5 ATOM 10744 O O . MET A 1 103 ? 6.168 -20.435 1.465 1.00 0.00 ? ? ? ? ? 103 MET A O 5 ATOM 10745 C CB . MET A 1 103 ? 4.825 -18.744 4.074 1.00 0.00 ? ? ? ? ? 103 MET A CB 5 ATOM 10746 C CG . MET A 1 103 ? 4.872 -17.561 5.044 1.00 0.00 ? ? ? ? ? 103 MET A CG 5 ATOM 10747 S SD . MET A 1 103 ? 3.325 -17.433 5.925 1.00 0.00 ? ? ? ? ? 103 MET A SD 5 ATOM 10748 C CE . MET A 1 103 ? 3.884 -17.784 7.584 1.00 0.00 ? ? ? ? ? 103 MET A CE 5 ATOM 10749 H H . MET A 1 103 ? 5.126 -17.616 1.849 1.00 0.00 ? ? ? ? ? 103 MET A H 5 ATOM 10750 H HA . MET A 1 103 ? 6.982 -18.557 3.832 1.00 0.00 ? ? ? ? ? 103 MET A HA 5 ATOM 10751 H HB2 . MET A 1 103 ? 3.963 -18.645 3.415 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 5 ATOM 10752 H HB3 . MET A 1 103 ? 4.696 -19.671 4.632 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 5 ATOM 10753 H HG2 . MET A 1 103 ? 5.692 -17.690 5.749 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 5 ATOM 10754 H HG3 . MET A 1 103 ? 5.065 -16.639 4.496 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 5 ATOM 10755 H HE1 . MET A 1 103 ? 4.486 -18.692 7.580 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 5 ATOM 10756 H HE2 . MET A 1 103 ? 4.485 -16.951 7.948 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 5 ATOM 10757 H HE3 . MET A 1 103 ? 3.021 -17.922 8.236 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 5 ATOM 10758 N N . GLU A 1 104 ? 6.504 -21.172 3.576 1.00 0.00 ? ? ? ? ? 104 GLU A N 5 ATOM 10759 C CA . GLU A 1 104 ? 6.677 -22.560 3.183 1.00 0.00 ? ? ? ? ? 104 GLU A CA 5 ATOM 10760 C C . GLU A 1 104 ? 5.334 -23.165 2.768 1.00 0.00 ? ? ? ? ? 104 GLU A C 5 ATOM 10761 O O . GLU A 1 104 ? 4.506 -22.489 2.159 1.00 0.00 ? ? ? ? ? 104 GLU A O 5 ATOM 10762 C CB . GLU A 1 104 ? 7.320 -23.373 4.308 1.00 0.00 ? ? ? ? ? 104 GLU A CB 5 ATOM 10763 C CG . GLU A 1 104 ? 8.497 -22.617 4.927 1.00 0.00 ? ? ? ? ? 104 GLU A CG 5 ATOM 10764 C CD . GLU A 1 104 ? 9.745 -23.501 4.987 1.00 0.00 ? ? ? ? ? 104 GLU A CD 5 ATOM 10765 O OE1 . GLU A 1 104 ? 10.751 -23.105 4.360 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 5 ATOM 10766 O OE2 . GLU A 1 104 ? 9.665 -24.551 5.660 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 5 ATOM 10767 H H . GLU A 1 104 ? 6.580 -20.999 4.558 1.00 0.00 ? ? ? ? ? 104 GLU A H 5 ATOM 10768 H HA . GLU A 1 104 ? 7.352 -22.537 2.328 1.00 0.00 ? ? ? ? ? 104 GLU A HA 5 ATOM 10769 H HB2 . GLU A 1 104 ? 6.577 -23.588 5.077 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 5 ATOM 10770 H HB3 . GLU A 1 104 ? 7.663 -24.332 3.919 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 5 ATOM 10771 H HG2 . GLU A 1 104 ? 8.708 -21.723 4.341 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 5 ATOM 10772 H HG3 . GLU A 1 104 ? 8.233 -22.285 5.931 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 5 ATOM 10773 N N . GLN A 1 105 ? 5.160 -24.433 3.113 1.00 0.00 ? ? ? ? ? 105 GLN A N 5 ATOM 10774 C CA . GLN A 1 105 ? 3.932 -25.136 2.784 1.00 0.00 ? ? ? ? ? 105 GLN A CA 5 ATOM 10775 C C . GLN A 1 105 ? 2.835 -24.791 3.793 1.00 0.00 ? ? ? ? ? 105 GLN A C 5 ATOM 10776 O O . GLN A 1 105 ? 1.878 -24.094 3.461 1.00 0.00 ? ? ? ? ? 105 GLN A O 5 ATOM 10777 C CB . GLN A 1 105 ? 4.166 -26.647 2.724 1.00 0.00 ? ? ? ? ? 105 GLN A CB 5 ATOM 10778 C CG . GLN A 1 105 ? 5.229 -26.997 1.681 1.00 0.00 ? ? ? ? ? 105 GLN A CG 5 ATOM 10779 C CD . GLN A 1 105 ? 4.643 -26.963 0.268 1.00 0.00 ? ? ? ? ? 105 GLN A CD 5 ATOM 10780 O OE1 . GLN A 1 105 ? 3.463 -27.185 0.052 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 5 ATOM 10781 N NE2 . GLN A 1 105 ? 5.531 -26.673 -0.679 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 5 ATOM 10782 H H . GLN A 1 105 ? 5.839 -24.975 3.608 1.00 0.00 ? ? ? ? ? 105 GLN A H 5 ATOM 10783 H HA . GLN A 1 105 ? 3.650 -24.779 1.794 1.00 0.00 ? ? ? ? ? 105 GLN A HA 5 ATOM 10784 H HB2 . GLN A 1 105 ? 4.479 -27.010 3.703 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 5 ATOM 10785 H HB3 . GLN A 1 105 ? 3.232 -27.154 2.480 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 5 ATOM 10786 H HG2 . GLN A 1 105 ? 6.058 -26.292 1.751 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 5 ATOM 10787 H HG3 . GLN A 1 105 ? 5.634 -27.987 1.886 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 5 ATOM 10788 H HE21 . GLN A 1 105 ? 6.485 -26.501 -0.435 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 5 ATOM 10789 H HE22 . GLN A 1 105 ? 5.244 -26.627 -1.636 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 5 ATOM 10790 N N . SER A 1 106 ? 3.011 -25.295 5.006 1.00 0.00 ? ? ? ? ? 106 SER A N 5 ATOM 10791 C CA . SER A 1 106 ? 2.049 -25.048 6.066 1.00 0.00 ? ? ? ? ? 106 SER A CA 5 ATOM 10792 C C . SER A 1 106 ? 2.327 -23.694 6.721 1.00 0.00 ? ? ? ? ? 106 SER A C 5 ATOM 10793 O O . SER A 1 106 ? 3.417 -23.466 7.244 1.00 0.00 ? ? ? ? ? 106 SER A O 5 ATOM 10794 C CB . SER A 1 106 ? 2.085 -26.162 7.114 1.00 0.00 ? ? ? ? ? 106 SER A CB 5 ATOM 10795 O OG . SER A 1 106 ? 0.909 -26.966 7.080 1.00 0.00 ? ? ? ? ? 106 SER A OG 5 ATOM 10796 H H . SER A 1 106 ? 3.793 -25.861 5.268 1.00 0.00 ? ? ? ? ? 106 SER A H 5 ATOM 10797 H HA . SER A 1 106 ? 1.075 -25.043 5.576 1.00 0.00 ? ? ? ? ? 106 SER A HA 5 ATOM 10798 H HB2 . SER A 1 106 ? 2.959 -26.791 6.943 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 5 ATOM 10799 H HB3 . SER A 1 106 ? 2.196 -25.724 8.105 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 5 ATOM 10800 H HG . SER A 1 106 ? 0.539 -26.992 6.151 1.00 0.00 ? ? ? ? ? 106 SER A HG 5 ATOM 10801 N N . SER A 1 107 ? 1.323 -22.831 6.671 1.00 0.00 ? ? ? ? ? 107 SER A N 5 ATOM 10802 C CA . SER A 1 107 ? 1.446 -21.505 7.254 1.00 0.00 ? ? ? ? ? 107 SER A CA 5 ATOM 10803 C C . SER A 1 107 ? 0.382 -21.308 8.335 1.00 0.00 ? ? ? ? ? 107 SER A C 5 ATOM 10804 O O . SER A 1 107 ? -0.811 -21.279 8.039 1.00 0.00 ? ? ? ? ? 107 SER A O 5 ATOM 10805 C CB . SER A 1 107 ? 1.322 -20.420 6.183 1.00 0.00 ? ? ? ? ? 107 SER A CB 5 ATOM 10806 O OG . SER A 1 107 ? 2.117 -20.707 5.036 1.00 0.00 ? ? ? ? ? 107 SER A OG 5 ATOM 10807 H H . SER A 1 107 ? 0.440 -23.024 6.244 1.00 0.00 ? ? ? ? ? 107 SER A H 5 ATOM 10808 H HA . SER A 1 107 ? 2.445 -21.473 7.689 1.00 0.00 ? ? ? ? ? 107 SER A HA 5 ATOM 10809 H HB2 . SER A 1 107 ? 0.278 -20.323 5.885 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 5 ATOM 10810 H HB3 . SER A 1 107 ? 1.623 -19.460 6.603 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 5 ATOM 10811 H HG . SER A 1 107 ? 2.634 -19.895 4.766 1.00 0.00 ? ? ? ? ? 107 SER A HG 5 ATOM 10812 N N . GLY A 1 108 ? 0.853 -21.179 9.567 1.00 0.00 ? ? ? ? ? 108 GLY A N 5 ATOM 10813 C CA . GLY A 1 108 ? -0.042 -20.985 10.695 1.00 0.00 ? ? ? ? ? 108 GLY A CA 5 ATOM 10814 C C . GLY A 1 108 ? -0.684 -19.597 10.653 1.00 0.00 ? ? ? ? ? 108 GLY A C 5 ATOM 10815 O O . GLY A 1 108 ? -1.699 -19.358 11.306 1.00 0.00 ? ? ? ? ? 108 GLY A O 5 ATOM 10816 H H . GLY A 1 108 ? 1.826 -21.204 9.799 1.00 0.00 ? ? ? ? ? 108 GLY A H 5 ATOM 10817 H HA2 . GLY A 1 108 ? -0.820 -21.749 10.681 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 5 ATOM 10818 H HA3 . GLY A 1 108 ? 0.509 -21.108 11.627 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 5 ATOM 10819 N N . THR A 1 109 ? -0.066 -18.717 9.879 1.00 0.00 ? ? ? ? ? 109 THR A N 5 ATOM 10820 C CA . THR A 1 109 ? -0.563 -17.359 9.744 1.00 0.00 ? ? ? ? ? 109 THR A CA 5 ATOM 10821 C C . THR A 1 109 ? -1.138 -16.867 11.074 1.00 0.00 ? ? ? ? ? 109 THR A C 5 ATOM 10822 O O . THR A 1 109 ? -2.352 -16.724 11.215 1.00 0.00 ? ? ? ? ? 109 THR A O 5 ATOM 10823 C CB . THR A 1 109 ? -1.578 -17.339 8.599 1.00 0.00 ? ? ? ? ? 109 THR A CB 5 ATOM 10824 O OG1 . THR A 1 109 ? -2.678 -18.097 9.096 1.00 0.00 ? ? ? ? ? 109 THR A OG1 5 ATOM 10825 C CG2 . THR A 1 109 ? -1.101 -18.131 7.380 1.00 0.00 ? ? ? ? ? 109 THR A CG2 5 ATOM 10826 H H . THR A 1 109 ? 0.759 -18.919 9.351 1.00 0.00 ? ? ? ? ? 109 THR A H 5 ATOM 10827 H HA . THR A 1 109 ? 0.276 -16.708 9.498 1.00 0.00 ? ? ? ? ? 109 THR A HA 5 ATOM 10828 H HB . THR A 1 109 ? -1.834 -16.316 8.324 1.00 0.00 ? ? ? ? ? 109 THR A HB 5 ATOM 10829 H HG1 . THR A 1 109 ? -2.438 -19.067 9.128 1.00 0.00 ? ? ? ? ? 109 THR A HG1 5 ATOM 10830 H HG21 . THR A 1 109 ? -1.647 -17.801 6.496 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 5 ATOM 10831 H HG22 . THR A 1 109 ? -0.034 -17.962 7.232 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 5 ATOM 10832 H HG23 . THR A 1 109 ? -1.282 -19.193 7.543 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 5 ATOM 10833 N N . GLY A 1 110 ? -0.239 -16.622 12.016 1.00 0.00 ? ? ? ? ? 110 GLY A N 5 ATOM 10834 C CA . GLY A 1 110 ? -0.642 -16.149 13.330 1.00 0.00 ? ? ? ? ? 110 GLY A CA 5 ATOM 10835 C C . GLY A 1 110 ? 0.348 -15.112 13.866 1.00 0.00 ? ? ? ? ? 110 GLY A C 5 ATOM 10836 O O . GLY A 1 110 ? 1.235 -14.663 13.142 1.00 0.00 ? ? ? ? ? 110 GLY A O 5 ATOM 10837 H H . GLY A 1 110 ? 0.746 -16.741 11.893 1.00 0.00 ? ? ? ? ? 110 GLY A H 5 ATOM 10838 H HA2 . GLY A 1 110 ? -1.638 -15.711 13.273 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 5 ATOM 10839 H HA3 . GLY A 1 110 ? -0.702 -16.990 14.020 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 5 ATOM 10840 N N . PRO A 1 111 ? 0.156 -14.753 15.164 1.00 0.00 ? ? ? ? ? 111 PRO A N 5 ATOM 10841 C CA . PRO A 1 111 ? 1.021 -13.778 15.805 1.00 0.00 ? ? ? ? ? 111 PRO A CA 5 ATOM 10842 C C . PRO A 1 111 ? 2.384 -14.389 16.139 1.00 0.00 ? ? ? ? ? 111 PRO A C 5 ATOM 10843 O O . PRO A 1 111 ? 3.375 -13.671 16.269 1.00 0.00 ? ? ? ? ? 111 PRO A O 5 ATOM 10844 C CB . PRO A 1 111 ? 0.256 -13.324 17.038 1.00 0.00 ? ? ? ? ? 111 PRO A CB 5 ATOM 10845 C CG . PRO A 1 111 ? -0.794 -14.393 17.293 1.00 0.00 ? ? ? ? ? 111 PRO A CG 5 ATOM 10846 C CD . PRO A 1 111 ? -0.884 -15.264 16.051 1.00 0.00 ? ? ? ? ? 111 PRO A CD 5 ATOM 10847 H HA . PRO A 1 111 ? 1.208 -13.017 15.184 1.00 0.00 ? ? ? ? ? 111 PRO A HA 5 ATOM 10848 H HB2 . PRO A 1 111 ? 0.922 -13.218 17.894 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 5 ATOM 10849 H HB3 . PRO A 1 111 ? -0.208 -12.352 16.873 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 5 ATOM 10850 H HG2 . PRO A 1 111 ? -0.524 -14.993 18.162 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 5 ATOM 10851 H HG3 . PRO A 1 111 ? -1.760 -13.935 17.509 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 5 ATOM 10852 H HD2 . PRO A 1 111 ? -0.719 -16.314 16.291 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 5 ATOM 10853 H HD3 . PRO A 1 111 ? -1.868 -15.194 15.589 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 5 ATOM 10854 N N . ALA A 1 112 ? 2.390 -15.707 16.268 1.00 0.00 ? ? ? ? ? 112 ALA A N 5 ATOM 10855 C CA . ALA A 1 112 ? 3.615 -16.423 16.584 1.00 0.00 ? ? ? ? ? 112 ALA A CA 5 ATOM 10856 C C . ALA A 1 112 ? 4.297 -16.855 15.285 1.00 0.00 ? ? ? ? ? 112 ALA A C 5 ATOM 10857 O O . ALA A 1 112 ? 5.374 -16.362 14.951 1.00 0.00 ? ? ? ? ? 112 ALA A O 5 ATOM 10858 C CB . ALA A 1 112 ? 3.293 -17.608 17.496 1.00 0.00 ? ? ? ? ? 112 ALA A CB 5 ATOM 10859 H H . ALA A 1 112 ? 1.580 -16.283 16.161 1.00 0.00 ? ? ? ? ? 112 ALA A H 5 ATOM 10860 H HA . ALA A 1 112 ? 4.271 -15.736 17.119 1.00 0.00 ? ? ? ? ? 112 ALA A HA 5 ATOM 10861 H HB1 . ALA A 1 112 ? 2.578 -17.297 18.257 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 5 ATOM 10862 H HB2 . ALA A 1 112 ? 2.864 -18.416 16.903 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 5 ATOM 10863 H HB3 . ALA A 1 112 ? 4.207 -17.955 17.977 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 5 ATOM 10864 N N . GLU A 1 113 ? 3.643 -17.771 14.586 1.00 0.00 ? ? ? ? ? 113 GLU A N 5 ATOM 10865 C CA . GLU A 1 113 ? 4.173 -18.276 13.331 1.00 0.00 ? ? ? ? ? 113 GLU A CA 5 ATOM 10866 C C . GLU A 1 113 ? 4.798 -17.137 12.523 1.00 0.00 ? ? ? ? ? 113 GLU A C 5 ATOM 10867 O O . GLU A 1 113 ? 5.899 -17.279 11.993 1.00 0.00 ? ? ? ? ? 113 GLU A O 5 ATOM 10868 C CB . GLU A 1 113 ? 3.086 -18.989 12.524 1.00 0.00 ? ? ? ? ? 113 GLU A CB 5 ATOM 10869 C CG . GLU A 1 113 ? 2.864 -20.412 13.041 1.00 0.00 ? ? ? ? ? 113 GLU A CG 5 ATOM 10870 C CD . GLU A 1 113 ? 3.357 -21.446 12.027 1.00 0.00 ? ? ? ? ? 113 GLU A CD 5 ATOM 10871 O OE1 . GLU A 1 113 ? 3.790 -22.526 12.484 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 5 ATOM 10872 O OE2 . GLU A 1 113 ? 3.290 -21.134 10.819 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 5 ATOM 10873 H H . GLU A 1 113 ? 2.768 -18.167 14.865 1.00 0.00 ? ? ? ? ? 113 GLU A H 5 ATOM 10874 H HA . GLU A 1 113 ? 4.942 -18.997 13.610 1.00 0.00 ? ? ? ? ? 113 GLU A HA 5 ATOM 10875 H HB2 . GLU A 1 113 ? 2.155 -18.426 12.585 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 5 ATOM 10876 H HB3 . GLU A 1 113 ? 3.371 -19.021 11.472 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 5 ATOM 10877 H HG2 . GLU A 1 113 ? 3.388 -20.545 13.987 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 5 ATOM 10878 H HG3 . GLU A 1 113 ? 1.804 -20.568 13.239 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 5 ATOM 10879 N N . LEU A 1 114 ? 4.069 -16.033 12.455 1.00 0.00 ? ? ? ? ? 114 LEU A N 5 ATOM 10880 C CA . LEU A 1 114 ? 4.538 -14.870 11.720 1.00 0.00 ? ? ? ? ? 114 LEU A CA 5 ATOM 10881 C C . LEU A 1 114 ? 5.823 -14.349 12.366 1.00 0.00 ? ? ? ? ? 114 LEU A C 5 ATOM 10882 O O . LEU A 1 114 ? 6.885 -14.367 11.745 1.00 0.00 ? ? ? ? ? 114 LEU A O 5 ATOM 10883 C CB . LEU A 1 114 ? 3.431 -13.819 11.618 1.00 0.00 ? ? ? ? ? 114 LEU A CB 5 ATOM 10884 C CG . LEU A 1 114 ? 2.211 -14.208 10.782 1.00 0.00 ? ? ? ? ? 114 LEU A CG 5 ATOM 10885 C CD1 . LEU A 1 114 ? 1.061 -13.222 10.997 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 5 ATOM 10886 C CD2 . LEU A 1 114 ? 2.580 -14.344 9.303 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 5 ATOM 10887 H H . LEU A 1 114 ? 3.174 -15.926 12.889 1.00 0.00 ? ? ? ? ? 114 LEU A H 5 ATOM 10888 H HA . LEU A 1 114 ? 4.768 -15.196 10.706 1.00 0.00 ? ? ? ? ? 114 LEU A HA 5 ATOM 10889 H HB2 . LEU A 1 114 ? 3.094 -13.576 12.626 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 5 ATOM 10890 H HB3 . LEU A 1 114 ? 3.860 -12.909 11.198 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 5 ATOM 10891 H HG . LEU A 1 114 ? 1.864 -15.185 11.118 1.00 0.00 ? ? ? ? ? 114 LEU A HG 5 ATOM 10892 H HD11 . LEU A 1 114 ? 1.208 -12.693 11.939 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 5 ATOM 10893 H HD12 . LEU A 1 114 ? 1.039 -12.504 10.177 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 5 ATOM 10894 H HD13 . LEU A 1 114 ? 0.117 -13.766 11.029 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 5 ATOM 10895 H HD21 . LEU A 1 114 ? 1.784 -14.870 8.777 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 5 ATOM 10896 H HD22 . LEU A 1 114 ? 2.710 -13.352 8.869 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 5 ATOM 10897 H HD23 . LEU A 1 114 ? 3.510 -14.906 9.211 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 5 ATOM 10898 N N . SER A 1 115 ? 5.686 -13.898 13.604 1.00 0.00 ? ? ? ? ? 115 SER A N 5 ATOM 10899 C CA . SER A 1 115 ? 6.823 -13.373 14.340 1.00 0.00 ? ? ? ? ? 115 SER A CA 5 ATOM 10900 C C . SER A 1 115 ? 8.018 -14.319 14.201 1.00 0.00 ? ? ? ? ? 115 SER A C 5 ATOM 10901 O O . SER A 1 115 ? 9.165 -13.876 14.183 1.00 0.00 ? ? ? ? ? 115 SER A O 5 ATOM 10902 C CB . SER A 1 115 ? 6.477 -13.168 15.816 1.00 0.00 ? ? ? ? ? 115 SER A CB 5 ATOM 10903 O OG . SER A 1 115 ? 7.266 -12.143 16.412 1.00 0.00 ? ? ? ? ? 115 SER A OG 5 ATOM 10904 H H . SER A 1 115 ? 4.818 -13.887 14.102 1.00 0.00 ? ? ? ? ? 115 SER A H 5 ATOM 10905 H HA . SER A 1 115 ? 7.043 -12.409 13.882 1.00 0.00 ? ? ? ? ? 115 SER A HA 5 ATOM 10906 H HB2 . SER A 1 115 ? 5.421 -12.913 15.909 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 5 ATOM 10907 H HB3 . SER A 1 115 ? 6.628 -14.103 16.357 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 5 ATOM 10908 H HG . SER A 1 115 ? 8.046 -12.546 16.891 1.00 0.00 ? ? ? ? ? 115 SER A HG 5 ATOM 10909 N N . GLN A 1 116 ? 7.707 -15.603 14.107 1.00 0.00 ? ? ? ? ? 116 GLN A N 5 ATOM 10910 C CA . GLN A 1 116 ? 8.741 -16.615 13.970 1.00 0.00 ? ? ? ? ? 116 GLN A CA 5 ATOM 10911 C C . GLN A 1 116 ? 9.215 -16.697 12.518 1.00 0.00 ? ? ? ? ? 116 GLN A C 5 ATOM 10912 O O . GLN A 1 116 ? 10.377 -17.005 12.257 1.00 0.00 ? ? ? ? ? 116 GLN A O 5 ATOM 10913 C CB . GLN A 1 116 ? 8.245 -17.976 14.463 1.00 0.00 ? ? ? ? ? 116 GLN A CB 5 ATOM 10914 C CG . GLN A 1 116 ? 7.697 -17.877 15.888 1.00 0.00 ? ? ? ? ? 116 GLN A CG 5 ATOM 10915 C CD . GLN A 1 116 ? 8.407 -18.863 16.818 1.00 0.00 ? ? ? ? ? 116 GLN A CD 5 ATOM 10916 O OE1 . GLN A 1 116 ? 9.146 -18.489 17.713 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 5 ATOM 10917 N NE2 . GLN A 1 116 ? 8.142 -20.140 16.557 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 5 ATOM 10918 H H . GLN A 1 116 ? 6.771 -15.955 14.123 1.00 0.00 ? ? ? ? ? 116 GLN A H 5 ATOM 10919 H HA . GLN A 1 116 ? 9.559 -16.281 14.608 1.00 0.00 ? ? ? ? ? 116 GLN A HA 5 ATOM 10920 H HB2 . GLN A 1 116 ? 7.467 -18.347 13.795 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 5 ATOM 10921 H HB3 . GLN A 1 116 ? 9.061 -18.697 14.433 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 5 ATOM 10922 H HG2 . GLN A 1 116 ? 7.826 -16.861 16.261 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 5 ATOM 10923 H HG3 . GLN A 1 116 ? 6.626 -18.081 15.884 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 5 ATOM 10924 H HE21 . GLN A 1 116 ? 7.526 -20.379 15.806 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 5 ATOM 10925 H HE22 . GLN A 1 116 ? 8.559 -20.860 17.111 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 5 ATOM 10926 N N . PHE A 1 117 ? 8.291 -16.416 11.611 1.00 0.00 ? ? ? ? ? 117 PHE A N 5 ATOM 10927 C CA . PHE A 1 117 ? 8.600 -16.454 10.191 1.00 0.00 ? ? ? ? ? 117 PHE A CA 5 ATOM 10928 C C . PHE A 1 117 ? 9.215 -15.132 9.728 1.00 0.00 ? ? ? ? ? 117 PHE A C 5 ATOM 10929 O O . PHE A 1 117 ? 9.872 -15.079 8.690 1.00 0.00 ? ? ? ? ? 117 PHE A O 5 ATOM 10930 C CB . PHE A 1 117 ? 7.279 -16.675 9.452 1.00 0.00 ? ? ? ? ? 117 PHE A CB 5 ATOM 10931 C CG . PHE A 1 117 ? 7.401 -16.612 7.928 1.00 0.00 ? ? ? ? ? 117 PHE A CG 5 ATOM 10932 C CD1 . PHE A 1 117 ? 6.989 -15.503 7.258 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 5 ATOM 10933 C CD2 . PHE A 1 117 ? 7.920 -17.666 7.244 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 5 ATOM 10934 C CE1 . PHE A 1 117 ? 7.102 -15.445 5.844 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 5 ATOM 10935 C CE2 . PHE A 1 117 ? 8.033 -17.609 5.829 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 5 ATOM 10936 C CZ . PHE A 1 117 ? 7.622 -16.499 5.159 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 5 ATOM 10937 H H . PHE A 1 117 ? 7.348 -16.167 11.831 1.00 0.00 ? ? ? ? ? 117 PHE A H 5 ATOM 10938 H HA . PHE A 1 117 ? 9.318 -17.260 10.038 1.00 0.00 ? ? ? ? ? 117 PHE A HA 5 ATOM 10939 H HB2 . PHE A 1 117 ? 6.874 -17.647 9.734 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 5 ATOM 10940 H HB3 . PHE A 1 117 ? 6.560 -15.923 9.780 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 5 ATOM 10941 H HD1 . PHE A 1 117 ? 6.572 -14.658 7.806 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 5 ATOM 10942 H HD2 . PHE A 1 117 ? 8.250 -18.556 7.781 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 5 ATOM 10943 H HE1 . PHE A 1 117 ? 6.772 -14.556 5.306 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 5 ATOM 10944 H HE2 . PHE A 1 117 ? 8.450 -18.453 5.281 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 5 ATOM 10945 H HZ . PHE A 1 117 ? 7.708 -16.455 4.073 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 5 ATOM 10946 N N . TRP A 1 118 ? 8.979 -14.097 10.521 1.00 0.00 ? ? ? ? ? 118 TRP A N 5 ATOM 10947 C CA . TRP A 1 118 ? 9.501 -12.778 10.206 1.00 0.00 ? ? ? ? ? 118 TRP A CA 5 ATOM 10948 C C . TRP A 1 118 ? 10.877 -12.645 10.862 1.00 0.00 ? ? ? ? ? 118 TRP A C 5 ATOM 10949 O O . TRP A 1 118 ? 11.718 -11.876 10.399 1.00 0.00 ? ? ? ? ? 118 TRP A O 5 ATOM 10950 C CB . TRP A 1 118 ? 8.524 -11.683 10.638 1.00 0.00 ? ? ? ? ? 118 TRP A CB 5 ATOM 10951 C CG . TRP A 1 118 ? 7.418 -11.399 9.620 1.00 0.00 ? ? ? ? ? 118 TRP A CG 5 ATOM 10952 C CD1 . TRP A 1 118 ? 6.107 -11.656 9.733 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 5 ATOM 10953 C CD2 . TRP A 1 118 ? 7.579 -10.789 8.322 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 5 ATOM 10954 N NE1 . TRP A 1 118 ? 5.415 -11.258 8.607 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 5 ATOM 10955 C CE2 . TRP A 1 118 ? 6.339 -10.714 7.722 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 5 ATOM 10956 C CE3 . TRP A 1 118 ? 8.735 -10.317 7.677 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 5 ATOM 10957 C CZ2 . TRP A 1 118 ? 6.136 -10.173 6.447 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 5 ATOM 10958 C CZ3 . TRP A 1 118 ? 8.515 -9.778 6.403 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 5 ATOM 10959 C CH2 . TRP A 1 118 ? 7.273 -9.695 5.785 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 5 ATOM 10960 H H . TRP A 1 118 ? 8.443 -14.148 11.364 1.00 0.00 ? ? ? ? ? 118 TRP A H 5 ATOM 10961 H HA . TRP A 1 118 ? 9.597 -12.708 9.122 1.00 0.00 ? ? ? ? ? 118 TRP A HA 5 ATOM 10962 H HB2 . TRP A 1 118 ? 8.067 -11.971 11.585 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 5 ATOM 10963 H HB3 . TRP A 1 118 ? 9.081 -10.764 10.820 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 5 ATOM 10964 H HD1 . TRP A 1 118 ? 5.646 -12.121 10.604 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 5 ATOM 10965 H HE1 . TRP A 1 118 ? 4.342 -11.353 8.442 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 5 ATOM 10966 H HE3 . TRP A 1 118 ? 9.726 -10.364 8.129 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 5 ATOM 10967 H HZ2 . TRP A 1 118 ? 5.145 -10.125 5.994 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 5 ATOM 10968 H HZ3 . TRP A 1 118 ? 9.379 -9.397 5.858 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 5 ATOM 10969 H HH2 . TRP A 1 118 ? 7.185 -9.261 4.789 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 5 ATOM 10970 N N . LYS A 1 119 ? 11.063 -13.406 11.931 1.00 0.00 ? ? ? ? ? 119 LYS A N 5 ATOM 10971 C CA . LYS A 1 119 ? 12.322 -13.382 12.656 1.00 0.00 ? ? ? ? ? 119 LYS A CA 5 ATOM 10972 C C . LYS A 1 119 ? 13.313 -14.333 11.980 1.00 0.00 ? ? ? ? ? 119 LYS A C 5 ATOM 10973 O O . LYS A 1 119 ? 14.524 -14.189 12.139 1.00 0.00 ? ? ? ? ? 119 LYS A O 5 ATOM 10974 C CB . LYS A 1 119 ? 12.093 -13.685 14.138 1.00 0.00 ? ? ? ? ? 119 LYS A CB 5 ATOM 10975 C CG . LYS A 1 119 ? 11.560 -15.107 14.331 1.00 0.00 ? ? ? ? ? 119 LYS A CG 5 ATOM 10976 C CD . LYS A 1 119 ? 12.707 -16.116 14.413 1.00 0.00 ? ? ? ? ? 119 LYS A CD 5 ATOM 10977 C CE . LYS A 1 119 ? 13.242 -16.223 15.842 1.00 0.00 ? ? ? ? ? 119 LYS A CE 5 ATOM 10978 N NZ . LYS A 1 119 ? 12.667 -17.404 16.523 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 5 ATOM 10979 H H . LYS A 1 119 ? 10.374 -14.029 12.301 1.00 0.00 ? ? ? ? ? 119 LYS A H 5 ATOM 10980 H HA . LYS A 1 119 ? 12.717 -12.369 12.591 1.00 0.00 ? ? ? ? ? 119 LYS A HA 5 ATOM 10981 H HB2 . LYS A 1 119 ? 13.027 -13.566 14.687 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 5 ATOM 10982 H HB3 . LYS A 1 119 ? 11.385 -12.968 14.554 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 5 ATOM 10983 H HG2 . LYS A 1 119 ? 10.963 -15.155 15.242 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 5 ATOM 10984 H HG3 . LYS A 1 119 ? 10.900 -15.367 13.504 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 5 ATOM 10985 H HD2 . LYS A 1 119 ? 12.361 -17.093 14.076 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 5 ATOM 10986 H HD3 . LYS A 1 119 ? 13.511 -15.813 13.741 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 5 ATOM 10987 H HE2 . LYS A 1 119 ? 14.330 -16.299 15.825 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 5 ATOM 10988 H HE3 . LYS A 1 119 ? 12.995 -15.319 16.398 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 5 ATOM 10989 H HZ1 . LYS A 1 119 ? 13.406 -18.000 16.839 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 5 ATOM 10990 H HZ2 . LYS A 1 119 ? 12.123 -17.105 17.307 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 5 ATOM 10991 H HZ3 . LYS A 1 119 ? 12.084 -17.907 15.885 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 5 ATOM 10992 N N . GLU A 1 120 ? 12.761 -15.284 11.240 1.00 0.00 ? ? ? ? ? 120 GLU A N 5 ATOM 10993 C CA . GLU A 1 120 ? 13.580 -16.257 10.540 1.00 0.00 ? ? ? ? ? 120 GLU A CA 5 ATOM 10994 C C . GLU A 1 120 ? 13.857 -15.788 9.110 1.00 0.00 ? ? ? ? ? 120 GLU A C 5 ATOM 10995 O O . GLU A 1 120 ? 14.978 -15.907 8.620 1.00 0.00 ? ? ? ? ? 120 GLU A O 5 ATOM 10996 C CB . GLU A 1 120 ? 12.919 -17.637 10.546 1.00 0.00 ? ? ? ? ? 120 GLU A CB 5 ATOM 10997 C CG . GLU A 1 120 ? 13.109 -18.330 11.896 1.00 0.00 ? ? ? ? ? 120 GLU A CG 5 ATOM 10998 C CD . GLU A 1 120 ? 13.546 -19.785 11.709 1.00 0.00 ? ? ? ? ? 120 GLU A CD 5 ATOM 10999 O OE1 . GLU A 1 120 ? 14.337 -20.023 10.771 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 5 ATOM 11000 O OE2 . GLU A 1 120 ? 13.079 -20.625 12.509 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 5 ATOM 11001 H H . GLU A 1 120 ? 11.774 -15.394 11.116 1.00 0.00 ? ? ? ? ? 120 GLU A H 5 ATOM 11002 H HA . GLU A 1 120 ? 14.514 -16.307 11.100 1.00 0.00 ? ? ? ? ? 120 GLU A HA 5 ATOM 11003 H HB2 . GLU A 1 120 ? 11.855 -17.535 10.332 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 5 ATOM 11004 H HB3 . GLU A 1 120 ? 13.345 -18.252 9.754 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 5 ATOM 11005 H HG2 . GLU A 1 120 ? 13.857 -17.795 12.482 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 5 ATOM 11006 H HG3 . GLU A 1 120 ? 12.178 -18.297 12.461 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 5 ATOM 11007 N N . VAL A 1 121 ? 12.815 -15.265 8.481 1.00 0.00 ? ? ? ? ? 121 VAL A N 5 ATOM 11008 C CA . VAL A 1 121 ? 12.931 -14.777 7.117 1.00 0.00 ? ? ? ? ? 121 VAL A CA 5 ATOM 11009 C C . VAL A 1 121 ? 13.786 -13.509 7.105 1.00 0.00 ? ? ? ? ? 121 VAL A C 5 ATOM 11010 O O . VAL A 1 121 ? 13.435 -12.512 7.735 1.00 0.00 ? ? ? ? ? 121 VAL A O 5 ATOM 11011 C CB . VAL A 1 121 ? 11.540 -14.566 6.517 1.00 0.00 ? ? ? ? ? 121 VAL A CB 5 ATOM 11012 C CG1 . VAL A 1 121 ? 10.859 -13.340 7.129 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 5 ATOM 11013 C CG2 . VAL A 1 121 ? 11.612 -14.449 4.993 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 5 ATOM 11014 H H . VAL A 1 121 ? 11.905 -15.171 8.887 1.00 0.00 ? ? ? ? ? 121 VAL A H 5 ATOM 11015 H HA . VAL A 1 121 ? 13.437 -15.547 6.535 1.00 0.00 ? ? ? ? ? 121 VAL A HA 5 ATOM 11016 H HB . VAL A 1 121 ? 10.935 -15.440 6.757 1.00 0.00 ? ? ? ? ? 121 VAL A HB 5 ATOM 11017 H HG11 . VAL A 1 121 ? 11.241 -13.178 8.137 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 5 ATOM 11018 H HG12 . VAL A 1 121 ? 11.068 -12.464 6.516 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 5 ATOM 11019 H HG13 . VAL A 1 121 ? 9.782 -13.506 7.171 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 5 ATOM 11020 H HG21 . VAL A 1 121 ? 10.929 -15.167 4.540 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 5 ATOM 11021 H HG22 . VAL A 1 121 ? 11.329 -13.440 4.692 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 5 ATOM 11022 H HG23 . VAL A 1 121 ? 12.630 -14.655 4.661 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 5 ATOM 11023 N N . PRO A 1 122 ? 14.923 -13.589 6.362 1.00 0.00 ? ? ? ? ? 122 PRO A N 5 ATOM 11024 C CA . PRO A 1 122 ? 15.831 -12.460 6.260 1.00 0.00 ? ? ? ? ? 122 PRO A CA 5 ATOM 11025 C C . PRO A 1 122 ? 15.263 -11.381 5.336 1.00 0.00 ? ? ? ? ? 122 PRO A C 5 ATOM 11026 O O . PRO A 1 122 ? 14.288 -11.619 4.624 1.00 0.00 ? ? ? ? ? 122 PRO A O 5 ATOM 11027 C CB . PRO A 1 122 ? 17.136 -13.050 5.751 1.00 0.00 ? ? ? ? ? 122 PRO A CB 5 ATOM 11028 C CG . PRO A 1 122 ? 16.777 -14.398 5.148 1.00 0.00 ? ? ? ? ? 122 PRO A CG 5 ATOM 11029 C CD . PRO A 1 122 ? 15.371 -14.753 5.603 1.00 0.00 ? ? ? ? ? 122 PRO A CD 5 ATOM 11030 H HA . PRO A 1 122 ? 15.945 -12.023 7.152 1.00 0.00 ? ? ? ? ? 122 PRO A HA 5 ATOM 11031 H HB2 . PRO A 1 122 ? 17.596 -12.399 5.007 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 5 ATOM 11032 H HB3 . PRO A 1 122 ? 17.856 -13.164 6.562 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 5 ATOM 11033 H HG2 . PRO A 1 122 ? 16.826 -14.354 4.060 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 5 ATOM 11034 H HG3 . PRO A 1 122 ? 17.487 -15.161 5.468 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 5 ATOM 11035 H HD2 . PRO A 1 122 ? 14.717 -14.948 4.754 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 5 ATOM 11036 H HD3 . PRO A 1 122 ? 15.370 -15.652 6.220 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 5 ATOM 11037 N N . ARG A 1 123 ? 15.896 -10.217 5.378 1.00 0.00 ? ? ? ? ? 123 ARG A N 5 ATOM 11038 C CA . ARG A 1 123 ? 15.465 -9.101 4.553 1.00 0.00 ? ? ? ? ? 123 ARG A CA 5 ATOM 11039 C C . ARG A 1 123 ? 15.905 -9.312 3.103 1.00 0.00 ? ? ? ? ? 123 ARG A C 5 ATOM 11040 O O . ARG A 1 123 ? 15.658 -8.464 2.246 1.00 0.00 ? ? ? ? ? 123 ARG A O 5 ATOM 11041 C CB . ARG A 1 123 ? 16.043 -7.781 5.068 1.00 0.00 ? ? ? ? ? 123 ARG A CB 5 ATOM 11042 C CG . ARG A 1 123 ? 17.524 -7.931 5.418 1.00 0.00 ? ? ? ? ? 123 ARG A CG 5 ATOM 11043 C CD . ARG A 1 123 ? 17.716 -8.109 6.926 1.00 0.00 ? ? ? ? ? 123 ARG A CD 5 ATOM 11044 N NE . ARG A 1 123 ? 18.261 -6.867 7.517 1.00 0.00 ? ? ? ? ? 123 ARG A NE 5 ATOM 11045 C CZ . ARG A 1 123 ? 18.552 -6.717 8.816 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 5 ATOM 11046 N NH1 . ARG A 1 123 ? 18.350 -7.731 9.669 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 5 ATOM 11047 N NH2 . ARG A 1 123 ? 19.043 -5.554 9.264 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 5 ATOM 11048 H H . ARG A 1 123 ? 16.687 -10.032 5.960 1.00 0.00 ? ? ? ? ? 123 ARG A H 5 ATOM 11049 H HA . ARG A 1 123 ? 14.378 -9.096 4.637 1.00 0.00 ? ? ? ? ? 123 ARG A HA 5 ATOM 11050 H HB2 . ARG A 1 123 ? 15.921 -7.007 4.310 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 5 ATOM 11051 H HB3 . ARG A 1 123 ? 15.488 -7.456 5.948 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 5 ATOM 11052 H HG2 . ARG A 1 123 ? 17.942 -8.789 4.892 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 5 ATOM 11053 H HG3 . ARG A 1 123 ? 18.073 -7.052 5.080 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 5 ATOM 11054 H HD2 . ARG A 1 123 ? 16.764 -8.357 7.395 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 5 ATOM 11055 H HD3 . ARG A 1 123 ? 18.393 -8.941 7.119 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 5 ATOM 11056 H HE . ARG A 1 123 ? 18.423 -6.090 6.908 1.00 0.00 ? ? ? ? ? 123 ARG A HE 5 ATOM 11057 H HH11 . ARG A 1 123 ? 17.983 -8.600 9.335 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 5 ATOM 11058 H HH12 . ARG A 1 123 ? 18.567 -7.620 10.639 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 5 ATOM 11059 H HH21 . ARG A 1 123 ? 19.193 -4.797 8.628 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 5 ATOM 11060 H HH22 . ARG A 1 123 ? 19.260 -5.442 10.234 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 5 ATOM 11061 N N . ASN A 1 124 ? 16.549 -10.446 2.872 1.00 0.00 ? ? ? ? ? 124 ASN A N 5 ATOM 11062 C CA . ASN A 1 124 ? 17.025 -10.779 1.540 1.00 0.00 ? ? ? ? ? 124 ASN A CA 5 ATOM 11063 C C . ASN A 1 124 ? 16.062 -11.776 0.893 1.00 0.00 ? ? ? ? ? 124 ASN A C 5 ATOM 11064 O O . ASN A 1 124 ? 16.119 -12.005 -0.314 1.00 0.00 ? ? ? ? ? 124 ASN A O 5 ATOM 11065 C CB . ASN A 1 124 ? 18.410 -11.428 1.597 1.00 0.00 ? ? ? ? ? 124 ASN A CB 5 ATOM 11066 C CG . ASN A 1 124 ? 19.406 -10.670 0.718 1.00 0.00 ? ? ? ? ? 124 ASN A CG 5 ATOM 11067 O OD1 . ASN A 1 124 ? 19.445 -10.820 -0.493 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 5 ATOM 11068 N ND2 . ASN A 1 124 ? 20.208 -9.850 1.392 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 5 ATOM 11069 H H . ASN A 1 124 ? 16.745 -11.131 3.575 1.00 0.00 ? ? ? ? ? 124 ASN A H 5 ATOM 11070 H HA . ASN A 1 124 ? 17.065 -9.830 1.005 1.00 0.00 ? ? ? ? ? 124 ASN A HA 5 ATOM 11071 H HB2 . ASN A 1 124 ? 18.766 -11.443 2.627 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 5 ATOM 11072 H HB3 . ASN A 1 124 ? 18.343 -12.465 1.267 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 5 ATOM 11073 H HD21 . ASN A 1 124 ? 20.124 -9.774 2.385 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 5 ATOM 11074 H HD22 . ASN A 1 124 ? 20.895 -9.310 0.905 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 5 ATOM 11075 N N . LYS A 1 125 ? 15.200 -12.342 1.724 1.00 0.00 ? ? ? ? ? 125 LYS A N 5 ATOM 11076 C CA . LYS A 1 125 ? 14.225 -13.309 1.248 1.00 0.00 ? ? ? ? ? 125 LYS A CA 5 ATOM 11077 C C . LYS A 1 125 ? 12.849 -12.645 1.171 1.00 0.00 ? ? ? ? ? 125 LYS A C 5 ATOM 11078 O O . LYS A 1 125 ? 12.004 -13.051 0.375 1.00 0.00 ? ? ? ? ? 125 LYS A O 5 ATOM 11079 C CB . LYS A 1 125 ? 14.252 -14.569 2.116 1.00 0.00 ? ? ? ? ? 125 LYS A CB 5 ATOM 11080 C CG . LYS A 1 125 ? 15.662 -15.161 2.180 1.00 0.00 ? ? ? ? ? 125 LYS A CG 5 ATOM 11081 C CD . LYS A 1 125 ? 15.900 -16.136 1.026 1.00 0.00 ? ? ? ? ? 125 LYS A CD 5 ATOM 11082 C CE . LYS A 1 125 ? 16.899 -17.224 1.424 1.00 0.00 ? ? ? ? ? 125 LYS A CE 5 ATOM 11083 N NZ . LYS A 1 125 ? 17.266 -18.046 0.250 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 5 ATOM 11084 H H . LYS A 1 125 ? 15.160 -12.150 2.705 1.00 0.00 ? ? ? ? ? 125 LYS A H 5 ATOM 11085 H HA . LYS A 1 125 ? 14.523 -13.605 0.242 1.00 0.00 ? ? ? ? ? 125 LYS A HA 5 ATOM 11086 H HB2 . LYS A 1 125 ? 13.908 -14.330 3.122 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 5 ATOM 11087 H HB3 . LYS A 1 125 ? 13.562 -15.309 1.711 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 5 ATOM 11088 H HG2 . LYS A 1 125 ? 16.399 -14.358 2.142 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 5 ATOM 11089 H HG3 . LYS A 1 125 ? 15.801 -15.676 3.131 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 5 ATOM 11090 H HD2 . LYS A 1 125 ? 14.956 -16.594 0.731 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 5 ATOM 11091 H HD3 . LYS A 1 125 ? 16.276 -15.593 0.158 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 5 ATOM 11092 H HE2 . LYS A 1 125 ? 17.793 -16.767 1.849 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 5 ATOM 11093 H HE3 . LYS A 1 125 ? 16.466 -17.857 2.198 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 5 ATOM 11094 H HZ1 . LYS A 1 125 ? 17.953 -17.563 -0.294 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 5 ATOM 11095 H HZ2 . LYS A 1 125 ? 17.640 -18.921 0.559 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 5 ATOM 11096 H HZ3 . LYS A 1 125 ? 16.453 -18.210 -0.309 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 5 ATOM 11097 N N . VAL A 1 126 ? 12.668 -11.635 2.009 1.00 0.00 ? ? ? ? ? 126 VAL A N 5 ATOM 11098 C CA . VAL A 1 126 ? 11.409 -10.910 2.046 1.00 0.00 ? ? ? ? ? 126 VAL A CA 5 ATOM 11099 C C . VAL A 1 126 ? 11.508 -9.678 1.144 1.00 0.00 ? ? ? ? ? 126 VAL A C 5 ATOM 11100 O O . VAL A 1 126 ? 12.544 -9.017 1.102 1.00 0.00 ? ? ? ? ? 126 VAL A O 5 ATOM 11101 C CB . VAL A 1 126 ? 11.045 -10.565 3.491 1.00 0.00 ? ? ? ? ? 126 VAL A CB 5 ATOM 11102 C CG1 . VAL A 1 126 ? 12.102 -9.655 4.120 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 5 ATOM 11103 C CG2 . VAL A 1 126 ? 9.656 -9.929 3.571 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 5 ATOM 11104 H H . VAL A 1 126 ? 13.361 -11.311 2.653 1.00 0.00 ? ? ? ? ? 126 VAL A H 5 ATOM 11105 H HA . VAL A 1 126 ? 10.637 -11.572 1.652 1.00 0.00 ? ? ? ? ? 126 VAL A HA 5 ATOM 11106 H HB . VAL A 1 126 ? 11.021 -11.494 4.061 1.00 0.00 ? ? ? ? ? 126 VAL A HB 5 ATOM 11107 H HG11 . VAL A 1 126 ? 11.616 -8.789 4.568 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 5 ATOM 11108 H HG12 . VAL A 1 126 ? 12.645 -10.206 4.889 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 5 ATOM 11109 H HG13 . VAL A 1 126 ? 12.800 -9.323 3.351 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 5 ATOM 11110 H HG21 . VAL A 1 126 ? 9.030 -10.507 4.251 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 5 ATOM 11111 H HG22 . VAL A 1 126 ? 9.746 -8.907 3.939 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 5 ATOM 11112 H HG23 . VAL A 1 126 ? 9.204 -9.920 2.579 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 5 ATOM 11113 N N . MET A 1 127 ? 10.416 -9.406 0.445 1.00 0.00 ? ? ? ? ? 127 MET A N 5 ATOM 11114 C CA . MET A 1 127 ? 10.366 -8.265 -0.453 1.00 0.00 ? ? ? ? ? 127 MET A CA 5 ATOM 11115 C C . MET A 1 127 ? 10.101 -6.971 0.319 1.00 0.00 ? ? ? ? ? 127 MET A C 5 ATOM 11116 O O . MET A 1 127 ? 9.561 -7.002 1.424 1.00 0.00 ? ? ? ? ? 127 MET A O 5 ATOM 11117 C CB . MET A 1 127 ? 9.261 -8.478 -1.489 1.00 0.00 ? ? ? ? ? 127 MET A CB 5 ATOM 11118 C CG . MET A 1 127 ? 9.133 -7.264 -2.412 1.00 0.00 ? ? ? ? ? 127 MET A CG 5 ATOM 11119 S SD . MET A 1 127 ? 7.853 -7.549 -3.622 1.00 0.00 ? ? ? ? ? 127 MET A SD 5 ATOM 11120 C CE . MET A 1 127 ? 6.414 -7.514 -2.566 1.00 0.00 ? ? ? ? ? 127 MET A CE 5 ATOM 11121 H H . MET A 1 127 ? 9.577 -9.949 0.486 1.00 0.00 ? ? ? ? ? 127 MET A H 5 ATOM 11122 H HA . MET A 1 127 ? 11.349 -8.221 -0.924 1.00 0.00 ? ? ? ? ? 127 MET A HA 5 ATOM 11123 H HB2 . MET A 1 127 ? 9.478 -9.367 -2.080 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 5 ATOM 11124 H HB3 . MET A 1 127 ? 8.312 -8.655 -0.983 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 5 ATOM 11125 H HG2 . MET A 1 127 ? 8.900 -6.375 -1.826 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 5 ATOM 11126 H HG3 . MET A 1 127 ? 10.083 -7.076 -2.912 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 5 ATOM 11127 H HE1 . MET A 1 127 ? 6.026 -8.525 -2.448 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 5 ATOM 11128 H HE2 . MET A 1 127 ? 6.690 -7.115 -1.590 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 5 ATOM 11129 H HE3 . MET A 1 127 ? 5.649 -6.881 -3.015 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 5 ATOM 11130 N N . GLU A 1 128 ? 10.492 -5.863 -0.294 1.00 0.00 ? ? ? ? ? 128 GLU A N 5 ATOM 11131 C CA . GLU A 1 128 ? 10.303 -4.561 0.322 1.00 0.00 ? ? ? ? ? 128 GLU A CA 5 ATOM 11132 C C . GLU A 1 128 ? 9.965 -3.515 -0.742 1.00 0.00 ? ? ? ? ? 128 GLU A C 5 ATOM 11133 O O . GLU A 1 128 ? 10.816 -3.152 -1.554 1.00 0.00 ? ? ? ? ? 128 GLU A O 5 ATOM 11134 C CB . GLU A 1 128 ? 11.540 -4.148 1.123 1.00 0.00 ? ? ? ? ? 128 GLU A CB 5 ATOM 11135 C CG . GLU A 1 128 ? 11.807 -5.132 2.264 1.00 0.00 ? ? ? ? ? 128 GLU A CG 5 ATOM 11136 C CD . GLU A 1 128 ? 13.096 -4.773 3.006 1.00 0.00 ? ? ? ? ? 128 GLU A CD 5 ATOM 11137 O OE1 . GLU A 1 128 ? 13.034 -4.709 4.253 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 5 ATOM 11138 O OE2 . GLU A 1 128 ? 14.115 -4.571 2.310 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 5 ATOM 11139 H H . GLU A 1 128 ? 10.931 -5.846 -1.192 1.00 0.00 ? ? ? ? ? 128 GLU A H 5 ATOM 11140 H HA . GLU A 1 128 ? 9.461 -4.682 1.003 1.00 0.00 ? ? ? ? ? 128 GLU A HA 5 ATOM 11141 H HB2 . GLU A 1 128 ? 12.407 -4.105 0.464 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 5 ATOM 11142 H HB3 . GLU A 1 128 ? 11.398 -3.146 1.528 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 5 ATOM 11143 H HG2 . GLU A 1 128 ? 10.968 -5.124 2.960 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 5 ATOM 11144 H HG3 . GLU A 1 128 ? 11.882 -6.144 1.866 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 5 ATOM 11145 N N . HIS A 1 129 ? 8.722 -3.059 -0.704 1.00 0.00 ? ? ? ? ? 129 HIS A N 5 ATOM 11146 C CA . HIS A 1 129 ? 8.261 -2.061 -1.655 1.00 0.00 ? ? ? ? ? 129 HIS A CA 5 ATOM 11147 C C . HIS A 1 129 ? 7.762 -0.826 -0.902 1.00 0.00 ? ? ? ? ? 129 HIS A C 5 ATOM 11148 O O . HIS A 1 129 ? 6.787 -0.901 -0.157 1.00 0.00 ? ? ? ? ? 129 HIS A O 5 ATOM 11149 C CB . HIS A 1 129 ? 7.205 -2.651 -2.592 1.00 0.00 ? ? ? ? ? 129 HIS A CB 5 ATOM 11150 C CG . HIS A 1 129 ? 6.833 -1.749 -3.744 1.00 0.00 ? ? ? ? ? 129 HIS A CG 5 ATOM 11151 N ND1 . HIS A 1 129 ? 7.758 -1.291 -4.667 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 5 ATOM 11152 C CD2 . HIS A 1 129 ? 5.629 -1.225 -4.114 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 5 ATOM 11153 C CE1 . HIS A 1 129 ? 7.129 -0.527 -5.547 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 5 ATOM 11154 N NE2 . HIS A 1 129 ? 5.809 -0.487 -5.202 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 5 ATOM 11155 H H . HIS A 1 129 ? 8.036 -3.359 -0.041 1.00 0.00 ? ? ? ? ? 129 HIS A H 5 ATOM 11156 H HA . HIS A 1 129 ? 9.124 -1.784 -2.260 1.00 0.00 ? ? ? ? ? 129 HIS A HA 5 ATOM 11157 H HB2 . HIS A 1 129 ? 7.574 -3.597 -2.989 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 5 ATOM 11158 H HB3 . HIS A 1 129 ? 6.307 -2.876 -2.016 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 5 ATOM 11159 H HD1 . HIS A 1 129 ? 8.736 -1.502 -4.668 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 5 ATOM 11160 H HD2 . HIS A 1 129 ? 4.681 -1.386 -3.603 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 5 ATOM 11161 H HE1 . HIS A 1 129 ? 7.584 -0.020 -6.397 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 5 ATOM 11162 N N . ARG A 1 130 ? 8.454 0.282 -1.124 1.00 0.00 ? ? ? ? ? 130 ARG A N 5 ATOM 11163 C CA . ARG A 1 130 ? 8.094 1.531 -0.476 1.00 0.00 ? ? ? ? ? 130 ARG A CA 5 ATOM 11164 C C . ARG A 1 130 ? 7.066 2.289 -1.318 1.00 0.00 ? ? ? ? ? 130 ARG A C 5 ATOM 11165 O O . ARG A 1 130 ? 7.181 2.346 -2.542 1.00 0.00 ? ? ? ? ? 130 ARG A O 5 ATOM 11166 C CB . ARG A 1 130 ? 9.324 2.417 -0.266 1.00 0.00 ? ? ? ? ? 130 ARG A CB 5 ATOM 11167 C CG . ARG A 1 130 ? 9.905 2.225 1.136 1.00 0.00 ? ? ? ? ? 130 ARG A CG 5 ATOM 11168 C CD . ARG A 1 130 ? 11.140 1.322 1.099 1.00 0.00 ? ? ? ? ? 130 ARG A CD 5 ATOM 11169 N NE . ARG A 1 130 ? 12.368 2.140 1.210 1.00 0.00 ? ? ? ? ? 130 ARG A NE 5 ATOM 11170 C CZ . ARG A 1 130 ? 13.574 1.747 0.777 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 5 ATOM 11171 N NH1 . ARG A 1 130 ? 13.720 0.546 0.201 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 5 ATOM 11172 N NH2 . ARG A 1 130 ? 14.633 2.556 0.920 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 5 ATOM 11173 H H . ARG A 1 130 ? 9.246 0.334 -1.732 1.00 0.00 ? ? ? ? ? 130 ARG A H 5 ATOM 11174 H HA . ARG A 1 130 ? 7.673 1.235 0.485 1.00 0.00 ? ? ? ? ? 130 ARG A HA 5 ATOM 11175 H HB2 . ARG A 1 130 ? 10.080 2.178 -1.013 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 5 ATOM 11176 H HB3 . ARG A 1 130 ? 9.052 3.463 -0.410 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 5 ATOM 11177 H HG2 . ARG A 1 130 ? 10.171 3.193 1.560 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 5 ATOM 11178 H HG3 . ARG A 1 130 ? 9.150 1.788 1.790 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 5 ATOM 11179 H HD2 . ARG A 1 130 ? 11.098 0.601 1.915 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 5 ATOM 11180 H HD3 . ARG A 1 130 ? 11.156 0.752 0.170 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 5 ATOM 11181 H HE . ARG A 1 130 ? 12.294 3.042 1.635 1.00 0.00 ? ? ? ? ? 130 ARG A HE 5 ATOM 11182 H HH11 . ARG A 1 130 ? 12.930 -0.057 0.094 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 5 ATOM 11183 H HH12 . ARG A 1 130 ? 14.620 0.254 -0.122 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 5 ATOM 11184 H HH21 . ARG A 1 130 ? 14.524 3.452 1.350 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 5 ATOM 11185 H HH22 . ARG A 1 130 ? 15.533 2.263 0.597 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 5 ATOM 11186 N N . LEU A 1 131 ? 6.083 2.852 -0.630 1.00 0.00 ? ? ? ? ? 131 LEU A N 5 ATOM 11187 C CA . LEU A 1 131 ? 5.036 3.603 -1.300 1.00 0.00 ? ? ? ? ? 131 LEU A CA 5 ATOM 11188 C C . LEU A 1 131 ? 5.192 5.090 -0.973 1.00 0.00 ? ? ? ? ? 131 LEU A C 5 ATOM 11189 O O . LEU A 1 131 ? 5.606 5.446 0.129 1.00 0.00 ? ? ? ? ? 131 LEU A O 5 ATOM 11190 C CB . LEU A 1 131 ? 3.659 3.037 -0.945 1.00 0.00 ? ? ? ? ? 131 LEU A CB 5 ATOM 11191 C CG . LEU A 1 131 ? 2.927 2.301 -2.069 1.00 0.00 ? ? ? ? ? 131 LEU A CG 5 ATOM 11192 C CD1 . LEU A 1 131 ? 2.085 1.151 -1.514 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 5 ATOM 11193 C CD2 . LEU A 1 131 ? 2.092 3.271 -2.907 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 5 ATOM 11194 H H . LEU A 1 131 ? 5.997 2.800 0.365 1.00 0.00 ? ? ? ? ? 131 LEU A H 5 ATOM 11195 H HA . LEU A 1 131 ? 5.173 3.470 -2.373 1.00 0.00 ? ? ? ? ? 131 LEU A HA 5 ATOM 11196 H HB2 . LEU A 1 131 ? 3.776 2.352 -0.105 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 5 ATOM 11197 H HB3 . LEU A 1 131 ? 3.028 3.857 -0.603 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 5 ATOM 11198 H HG . LEU A 1 131 ? 3.673 1.862 -2.733 1.00 0.00 ? ? ? ? ? 131 LEU A HG 5 ATOM 11199 H HD11 . LEU A 1 131 ? 1.875 1.330 -0.459 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 5 ATOM 11200 H HD12 . LEU A 1 131 ? 1.146 1.089 -2.065 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 5 ATOM 11201 H HD13 . LEU A 1 131 ? 2.632 0.214 -1.621 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 5 ATOM 11202 H HD21 . LEU A 1 131 ? 1.173 3.514 -2.373 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 5 ATOM 11203 H HD22 . LEU A 1 131 ? 2.662 4.183 -3.082 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 5 ATOM 11204 H HD23 . LEU A 1 131 ? 1.845 2.807 -3.862 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 5 ATOM 11205 N N . ARG A 1 132 ? 4.852 5.917 -1.951 1.00 0.00 ? ? ? ? ? 132 ARG A N 5 ATOM 11206 C CA . ARG A 1 132 ? 4.949 7.357 -1.780 1.00 0.00 ? ? ? ? ? 132 ARG A CA 5 ATOM 11207 C C . ARG A 1 132 ? 3.556 7.989 -1.798 1.00 0.00 ? ? ? ? ? 132 ARG A C 5 ATOM 11208 O O . ARG A 1 132 ? 2.683 7.555 -2.549 1.00 0.00 ? ? ? ? ? 132 ARG A O 5 ATOM 11209 C CB . ARG A 1 132 ? 5.801 7.986 -2.885 1.00 0.00 ? ? ? ? ? 132 ARG A CB 5 ATOM 11210 C CG . ARG A 1 132 ? 5.283 7.591 -4.269 1.00 0.00 ? ? ? ? ? 132 ARG A CG 5 ATOM 11211 C CD . ARG A 1 132 ? 5.829 8.529 -5.347 1.00 0.00 ? ? ? ? ? 132 ARG A CD 5 ATOM 11212 N NE . ARG A 1 132 ? 4.777 8.816 -6.348 1.00 0.00 ? ? ? ? ? 132 ARG A NE 5 ATOM 11213 C CZ . ARG A 1 132 ? 4.897 9.727 -7.323 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 5 ATOM 11214 N NH1 . ARG A 1 132 ? 6.023 10.445 -7.435 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 5 ATOM 11215 N NH2 . ARG A 1 132 ? 3.891 9.920 -8.187 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 5 ATOM 11216 H H . ARG A 1 132 ? 4.516 5.619 -2.844 1.00 0.00 ? ? ? ? ? 132 ARG A H 5 ATOM 11217 H HA . ARG A 1 132 ? 5.428 7.491 -0.810 1.00 0.00 ? ? ? ? ? 132 ARG A HA 5 ATOM 11218 H HB2 . ARG A 1 132 ? 5.790 9.071 -2.784 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 5 ATOM 11219 H HB3 . ARG A 1 132 ? 6.838 7.666 -2.776 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 5 ATOM 11220 H HG2 . ARG A 1 132 ? 5.577 6.565 -4.492 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 5 ATOM 11221 H HG3 . ARG A 1 132 ? 4.193 7.619 -4.275 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 5 ATOM 11222 H HD2 . ARG A 1 132 ? 6.172 9.458 -4.892 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 5 ATOM 11223 H HD3 . ARG A 1 132 ? 6.692 8.075 -5.834 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 5 ATOM 11224 H HE . ARG A 1 132 ? 3.924 8.298 -6.293 1.00 0.00 ? ? ? ? ? 132 ARG A HE 5 ATOM 11225 H HH11 . ARG A 1 132 ? 6.773 10.301 -6.790 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 5 ATOM 11226 H HH12 . ARG A 1 132 ? 6.112 11.125 -8.163 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 5 ATOM 11227 H HH21 . ARG A 1 132 ? 3.050 9.384 -8.104 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 5 ATOM 11228 H HH22 . ARG A 1 132 ? 3.980 10.600 -8.915 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 5 ATOM 11229 N N . CYS A 1 133 ? 3.391 9.004 -0.963 1.00 0.00 ? ? ? ? ? 133 CYS A N 5 ATOM 11230 C CA . CYS A 1 133 ? 2.118 9.700 -0.874 1.00 0.00 ? ? ? ? ? 133 CYS A CA 5 ATOM 11231 C C . CYS A 1 133 ? 2.113 10.826 -1.909 1.00 0.00 ? ? ? ? ? 133 CYS A C 5 ATOM 11232 O O . CYS A 1 133 ? 3.093 11.558 -2.041 1.00 0.00 ? ? ? ? ? 133 CYS A O 5 ATOM 11233 C CB . CYS A 1 133 ? 1.858 10.223 0.540 1.00 0.00 ? ? ? ? ? 133 CYS A CB 5 ATOM 11234 S SG . CYS A 1 133 ? 3.216 11.337 1.055 1.00 0.00 ? ? ? ? ? 133 CYS A SG 5 ATOM 11235 H H . CYS A 1 133 ? 4.106 9.351 -0.356 1.00 0.00 ? ? ? ? ? 133 CYS A H 5 ATOM 11236 H HA . CYS A 1 133 ? 1.344 8.966 -1.096 1.00 0.00 ? ? ? ? ? 133 CYS A HA 5 ATOM 11237 H HB2 . CYS A 1 133 ? 0.908 10.757 0.570 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 5 ATOM 11238 H HB3 . CYS A 1 133 ? 1.777 9.389 1.237 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 5 ATOM 11239 H HG . CYS A 1 133 ? 3.019 12.246 0.105 1.00 0.00 ? ? ? ? ? 133 CYS A HG 5 ATOM 11240 N N . HIS A 1 134 ? 0.998 10.929 -2.618 1.00 0.00 ? ? ? ? ? 134 HIS A N 5 ATOM 11241 C CA . HIS A 1 134 ? 0.853 11.954 -3.638 1.00 0.00 ? ? ? ? ? 134 HIS A CA 5 ATOM 11242 C C . HIS A 1 134 ? 0.209 13.200 -3.026 1.00 0.00 ? ? ? ? ? 134 HIS A C 5 ATOM 11243 O O . HIS A 1 134 ? -0.986 13.208 -2.738 1.00 0.00 ? ? ? ? ? 134 HIS A O 5 ATOM 11244 C CB . HIS A 1 134 ? 0.075 11.416 -4.842 1.00 0.00 ? ? ? ? ? 134 HIS A CB 5 ATOM 11245 C CG . HIS A 1 134 ? 0.473 12.040 -6.158 1.00 0.00 ? ? ? ? ? 134 HIS A CG 5 ATOM 11246 N ND1 . HIS A 1 134 ? 0.667 13.401 -6.314 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 5 ATOM 11247 C CD2 . HIS A 1 134 ? 0.711 11.475 -7.376 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 5 ATOM 11248 C CE1 . HIS A 1 134 ? 1.006 13.634 -7.574 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 5 ATOM 11249 N NE2 . HIS A 1 134 ? 1.032 12.438 -8.231 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 5 ATOM 11250 H H . HIS A 1 134 ? 0.206 10.330 -2.505 1.00 0.00 ? ? ? ? ? 134 HIS A H 5 ATOM 11251 H HA . HIS A 1 134 ? 1.858 12.204 -3.977 1.00 0.00 ? ? ? ? ? 134 HIS A HA 5 ATOM 11252 H HB2 . HIS A 1 134 ? 0.222 10.338 -4.903 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 5 ATOM 11253 H HB3 . HIS A 1 134 ? -0.989 11.584 -4.678 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 5 ATOM 11254 H HD1 . HIS A 1 134 ? 0.569 14.092 -5.598 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 5 ATOM 11255 H HD2 . HIS A 1 134 ? 0.648 10.412 -7.609 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 5 ATOM 11256 H HE1 . HIS A 1 134 ? 1.225 14.609 -8.009 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 5 ATOM 11257 N N . THR A 1 135 ? 1.032 14.223 -2.845 1.00 0.00 ? ? ? ? ? 135 THR A N 5 ATOM 11258 C CA . THR A 1 135 ? 0.558 15.471 -2.272 1.00 0.00 ? ? ? ? ? 135 THR A CA 5 ATOM 11259 C C . THR A 1 135 ? 0.990 16.654 -3.141 1.00 0.00 ? ? ? ? ? 135 THR A C 5 ATOM 11260 O O . THR A 1 135 ? 2.126 16.703 -3.609 1.00 0.00 ? ? ? ? ? 135 THR A O 5 ATOM 11261 C CB . THR A 1 135 ? 1.071 15.555 -0.833 1.00 0.00 ? ? ? ? ? 135 THR A CB 5 ATOM 11262 O OG1 . THR A 1 135 ? 2.489 15.499 -0.965 1.00 0.00 ? ? ? ? ? 135 THR A OG1 5 ATOM 11263 C CG2 . THR A 1 135 ? 0.723 14.311 -0.014 1.00 0.00 ? ? ? ? ? 135 THR A CG2 5 ATOM 11264 H H . THR A 1 135 ? 2.003 14.208 -3.082 1.00 0.00 ? ? ? ? ? 135 THR A H 5 ATOM 11265 H HA . THR A 1 135 ? -0.532 15.457 -2.270 1.00 0.00 ? ? ? ? ? 135 THR A HA 5 ATOM 11266 H HB . THR A 1 135 ? 0.707 16.459 -0.343 1.00 0.00 ? ? ? ? ? 135 THR A HB 5 ATOM 11267 H HG1 . THR A 1 135 ? 2.764 14.602 -1.311 1.00 0.00 ? ? ? ? ? 135 THR A HG1 5 ATOM 11268 H HG21 . THR A 1 135 ? 0.649 13.449 -0.676 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 5 ATOM 11269 H HG22 . THR A 1 135 ? 1.503 14.134 0.727 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 5 ATOM 11270 H HG23 . THR A 1 135 ? -0.230 14.463 0.492 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 5 ATOM 11271 N N . VAL A 1 136 ? 0.060 17.579 -3.330 1.00 0.00 ? ? ? ? ? 136 VAL A N 5 ATOM 11272 C CA . VAL A 1 136 ? 0.329 18.758 -4.135 1.00 0.00 ? ? ? ? ? 136 VAL A CA 5 ATOM 11273 C C . VAL A 1 136 ? 0.564 19.956 -3.213 1.00 0.00 ? ? ? ? ? 136 VAL A C 5 ATOM 11274 O O . VAL A 1 136 ? -0.277 20.849 -3.123 1.00 0.00 ? ? ? ? ? 136 VAL A O 5 ATOM 11275 C CB . VAL A 1 136 ? -0.810 18.984 -5.131 1.00 0.00 ? ? ? ? ? 136 VAL A CB 5 ATOM 11276 C CG1 . VAL A 1 136 ? -0.870 17.855 -6.161 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 5 ATOM 11277 C CG2 . VAL A 1 136 ? -2.149 19.137 -4.406 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 5 ATOM 11278 H H . VAL A 1 136 ? -0.863 17.531 -2.946 1.00 0.00 ? ? ? ? ? 136 VAL A H 5 ATOM 11279 H HA . VAL A 1 136 ? 1.240 18.568 -4.702 1.00 0.00 ? ? ? ? ? 136 VAL A HA 5 ATOM 11280 H HB . VAL A 1 136 ? -0.610 19.914 -5.664 1.00 0.00 ? ? ? ? ? 136 VAL A HB 5 ATOM 11281 H HG11 . VAL A 1 136 ? 0.042 17.859 -6.758 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 5 ATOM 11282 H HG12 . VAL A 1 136 ? -0.964 16.898 -5.647 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 5 ATOM 11283 H HG13 . VAL A 1 136 ? -1.731 18.003 -6.813 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 5 ATOM 11284 H HG21 . VAL A 1 136 ? -1.990 19.066 -3.330 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 5 ATOM 11285 H HG22 . VAL A 1 136 ? -2.583 20.108 -4.646 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 5 ATOM 11286 H HG23 . VAL A 1 136 ? -2.828 18.347 -4.727 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 5 ATOM 11287 N N . GLU A 1 137 ? 1.712 19.937 -2.551 1.00 0.00 ? ? ? ? ? 137 GLU A N 5 ATOM 11288 C CA . GLU A 1 137 ? 2.068 21.011 -1.639 1.00 0.00 ? ? ? ? ? 137 GLU A CA 5 ATOM 11289 C C . GLU A 1 137 ? 2.200 22.331 -2.399 1.00 0.00 ? ? ? ? ? 137 GLU A C 5 ATOM 11290 O O . GLU A 1 137 ? 1.501 23.298 -2.099 1.00 0.00 ? ? ? ? ? 137 GLU A O 5 ATOM 11291 C CB . GLU A 1 137 ? 3.356 20.683 -0.882 1.00 0.00 ? ? ? ? ? 137 GLU A CB 5 ATOM 11292 C CG . GLU A 1 137 ? 3.362 21.337 0.501 1.00 0.00 ? ? ? ? ? 137 GLU A CG 5 ATOM 11293 C CD . GLU A 1 137 ? 4.762 21.834 0.867 1.00 0.00 ? ? ? ? ? 137 GLU A CD 5 ATOM 11294 O OE1 . GLU A 1 137 ? 5.727 21.126 0.507 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 5 ATOM 11295 O OE2 . GLU A 1 137 ? 4.835 22.911 1.498 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 5 ATOM 11296 H H . GLU A 1 137 ? 2.390 19.207 -2.629 1.00 0.00 ? ? ? ? ? 137 GLU A H 5 ATOM 11297 H HA . GLU A 1 137 ? 1.243 21.073 -0.929 1.00 0.00 ? ? ? ? ? 137 GLU A HA 5 ATOM 11298 H HB2 . GLU A 1 137 ? 3.455 19.602 -0.777 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 5 ATOM 11299 H HB3 . GLU A 1 137 ? 4.217 21.027 -1.455 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 5 ATOM 11300 H HG2 . GLU A 1 137 ? 2.661 22.172 0.515 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 5 ATOM 11301 H HG3 . GLU A 1 137 ? 3.020 20.621 1.248 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 5 ATOM 11302 N N . SER A 1 138 ? 3.101 22.330 -3.370 1.00 0.00 ? ? ? ? ? 138 SER A N 5 ATOM 11303 C CA . SER A 1 138 ? 3.334 23.517 -4.177 1.00 0.00 ? ? ? ? ? 138 SER A CA 5 ATOM 11304 C C . SER A 1 138 ? 3.288 24.766 -3.295 1.00 0.00 ? ? ? ? ? 138 SER A C 5 ATOM 11305 O O . SER A 1 138 ? 2.226 25.355 -3.102 1.00 0.00 ? ? ? ? ? 138 SER A O 5 ATOM 11306 C CB . SER A 1 138 ? 2.307 23.626 -5.305 1.00 0.00 ? ? ? ? ? 138 SER A CB 5 ATOM 11307 O OG . SER A 1 138 ? 2.555 22.684 -6.346 1.00 0.00 ? ? ? ? ? 138 SER A OG 5 ATOM 11308 H H . SER A 1 138 ? 3.666 21.540 -3.609 1.00 0.00 ? ? ? ? ? 138 SER A H 5 ATOM 11309 H HA . SER A 1 138 ? 4.328 23.385 -4.603 1.00 0.00 ? ? ? ? ? 138 SER A HA 5 ATOM 11310 H HB2 . SER A 1 138 ? 1.307 23.465 -4.902 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 5 ATOM 11311 H HB3 . SER A 1 138 ? 2.326 24.635 -5.717 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 5 ATOM 11312 H HG . SER A 1 138 ? 3.370 22.146 -6.133 1.00 0.00 ? ? ? ? ? 138 SER A HG 5 ATOM 11313 N N . SER A 1 139 ? 4.454 25.133 -2.783 1.00 0.00 ? ? ? ? ? 139 SER A N 5 ATOM 11314 C CA . SER A 1 139 ? 4.560 26.302 -1.926 1.00 0.00 ? ? ? ? ? 139 SER A CA 5 ATOM 11315 C C . SER A 1 139 ? 5.888 27.018 -2.179 1.00 0.00 ? ? ? ? ? 139 SER A C 5 ATOM 11316 O O . SER A 1 139 ? 6.854 26.401 -2.627 1.00 0.00 ? ? ? ? ? 139 SER A O 5 ATOM 11317 C CB . SER A 1 139 ? 4.438 25.916 -0.451 1.00 0.00 ? ? ? ? ? 139 SER A CB 5 ATOM 11318 O OG . SER A 1 139 ? 3.130 26.161 0.059 1.00 0.00 ? ? ? ? ? 139 SER A OG 5 ATOM 11319 H H . SER A 1 139 ? 5.313 24.648 -2.945 1.00 0.00 ? ? ? ? ? 139 SER A H 5 ATOM 11320 H HA . SER A 1 139 ? 3.722 26.941 -2.204 1.00 0.00 ? ? ? ? ? 139 SER A HA 5 ATOM 11321 H HB2 . SER A 1 139 ? 4.682 24.860 -0.331 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 5 ATOM 11322 H HB3 . SER A 1 139 ? 5.166 26.479 0.133 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 5 ATOM 11323 H HG . SER A 1 139 ? 2.469 26.182 -0.691 1.00 0.00 ? ? ? ? ? 139 SER A HG 5 ATOM 11324 N N . LYS A 1 140 ? 5.894 28.309 -1.883 1.00 0.00 ? ? ? ? ? 140 LYS A N 5 ATOM 11325 C CA . LYS A 1 140 ? 7.088 29.115 -2.073 1.00 0.00 ? ? ? ? ? 140 LYS A CA 5 ATOM 11326 C C . LYS A 1 140 ? 6.883 30.483 -1.420 1.00 0.00 ? ? ? ? ? 140 LYS A C 5 ATOM 11327 O O . LYS A 1 140 ? 5.756 30.965 -1.320 1.00 0.00 ? ? ? ? ? 140 LYS A O 5 ATOM 11328 C CB . LYS A 1 140 ? 7.452 29.191 -3.557 1.00 0.00 ? ? ? ? ? 140 LYS A CB 5 ATOM 11329 C CG . LYS A 1 140 ? 6.394 29.967 -4.343 1.00 0.00 ? ? ? ? ? 140 LYS A CG 5 ATOM 11330 C CD . LYS A 1 140 ? 5.745 29.082 -5.410 1.00 0.00 ? ? ? ? ? 140 LYS A CD 5 ATOM 11331 C CE . LYS A 1 140 ? 6.296 29.406 -6.800 1.00 0.00 ? ? ? ? ? 140 LYS A CE 5 ATOM 11332 N NZ . LYS A 1 140 ? 7.703 28.960 -6.916 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 5 ATOM 11333 H H . LYS A 1 140 ? 5.104 28.803 -1.519 1.00 0.00 ? ? ? ? ? 140 LYS A H 5 ATOM 11334 H HA . LYS A 1 140 ? 7.908 28.609 -1.565 1.00 0.00 ? ? ? ? ? 140 LYS A HA 5 ATOM 11335 H HB2 . LYS A 1 140 ? 8.423 29.673 -3.673 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 5 ATOM 11336 H HB3 . LYS A 1 140 ? 7.547 28.184 -3.963 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 5 ATOM 11337 H HG2 . LYS A 1 140 ? 5.630 30.339 -3.661 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 5 ATOM 11338 H HG3 . LYS A 1 140 ? 6.851 30.836 -4.815 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 5 ATOM 11339 H HD2 . LYS A 1 140 ? 5.928 28.033 -5.177 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 5 ATOM 11340 H HD3 . LYS A 1 140 ? 4.665 29.227 -5.400 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 5 ATOM 11341 H HE2 . LYS A 1 140 ? 5.689 28.916 -7.561 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 5 ATOM 11342 H HE3 . LYS A 1 140 ? 6.232 30.478 -6.982 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 5 ATOM 11343 H HZ1 . LYS A 1 140 ? 8.103 29.336 -7.752 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 5 ATOM 11344 H HZ2 . LYS A 1 140 ? 8.221 29.282 -6.124 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 5 ATOM 11345 H HZ3 . LYS A 1 140 ? 7.734 27.961 -6.951 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 5 ATOM 11346 N N . PRO A 1 141 ? 8.020 31.086 -0.980 1.00 0.00 ? ? ? ? ? 141 PRO A N 5 ATOM 11347 C CA . PRO A 1 141 ? 7.977 32.390 -0.339 1.00 0.00 ? ? ? ? ? 141 PRO A CA 5 ATOM 11348 C C . PRO A 1 141 ? 7.745 33.499 -1.367 1.00 0.00 ? ? ? ? ? 141 PRO A C 5 ATOM 11349 O O . PRO A 1 141 ? 7.560 33.223 -2.552 1.00 0.00 ? ? ? ? ? 141 PRO A O 5 ATOM 11350 C CB . PRO A 1 141 ? 9.308 32.518 0.382 1.00 0.00 ? ? ? ? ? 141 PRO A CB 5 ATOM 11351 C CG . PRO A 1 141 ? 10.230 31.492 -0.258 1.00 0.00 ? ? ? ? ? 141 PRO A CG 5 ATOM 11352 C CD . PRO A 1 141 ? 9.373 30.545 -1.082 1.00 0.00 ? ? ? ? ? 141 PRO A CD 5 ATOM 11353 H HA . PRO A 1 141 ? 7.205 32.439 0.295 1.00 0.00 ? ? ? ? ? 141 PRO A HA 5 ATOM 11354 H HB2 . PRO A 1 141 ? 9.713 33.525 0.279 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 5 ATOM 11355 H HB3 . PRO A 1 141 ? 9.194 32.328 1.449 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 5 ATOM 11356 H HG2 . PRO A 1 141 ? 10.969 31.985 -0.889 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 5 ATOM 11357 H HG3 . PRO A 1 141 ? 10.779 30.943 0.506 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 5 ATOM 11358 H HD2 . PRO A 1 141 ? 9.707 30.508 -2.118 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 5 ATOM 11359 H HD3 . PRO A 1 141 ? 9.422 29.528 -0.694 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 5 ATOM 11360 N N . ASN A 1 142 ? 7.762 34.729 -0.877 1.00 0.00 ? ? ? ? ? 142 ASN A N 5 ATOM 11361 C CA . ASN A 1 142 ? 7.556 35.881 -1.738 1.00 0.00 ? ? ? ? ? 142 ASN A CA 5 ATOM 11362 C C . ASN A 1 142 ? 6.228 35.725 -2.482 1.00 0.00 ? ? ? ? ? 142 ASN A C 5 ATOM 11363 O O . ASN A 1 142 ? 5.632 34.649 -2.476 1.00 0.00 ? ? ? ? ? 142 ASN A O 5 ATOM 11364 C CB . ASN A 1 142 ? 8.670 35.997 -2.780 1.00 0.00 ? ? ? ? ? 142 ASN A CB 5 ATOM 11365 C CG . ASN A 1 142 ? 9.710 37.037 -2.357 1.00 0.00 ? ? ? ? ? 142 ASN A CG 5 ATOM 11366 O OD1 . ASN A 1 142 ? 10.756 36.721 -1.813 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 5 ATOM 11367 N ND2 . ASN A 1 142 ? 9.366 38.290 -2.637 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 5 ATOM 11368 H H . ASN A 1 142 ? 7.913 34.945 0.088 1.00 0.00 ? ? ? ? ? 142 ASN A H 5 ATOM 11369 H HA . ASN A 1 142 ? 7.561 36.743 -1.070 1.00 0.00 ? ? ? ? ? 142 ASN A HA 5 ATOM 11370 H HB2 . ASN A 1 142 ? 9.152 35.028 -2.911 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 5 ATOM 11371 H HB3 . ASN A 1 142 ? 8.244 36.274 -3.744 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 5 ATOM 11372 H HD21 . ASN A 1 142 ? 8.493 38.481 -3.085 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 5 ATOM 11373 H HD22 . ASN A 1 142 ? 9.981 39.042 -2.399 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 5 ATOM 11374 N N . SER A 1 143 ? 5.803 36.815 -3.105 1.00 0.00 ? ? ? ? ? 143 SER A N 5 ATOM 11375 C CA . SER A 1 143 ? 4.557 36.812 -3.852 1.00 0.00 ? ? ? ? ? 143 SER A CA 5 ATOM 11376 C C . SER A 1 143 ? 4.684 37.710 -5.084 1.00 0.00 ? ? ? ? ? 143 SER A C 5 ATOM 11377 O O . SER A 1 143 ? 4.844 38.923 -4.959 1.00 0.00 ? ? ? ? ? 143 SER A O 5 ATOM 11378 C CB . SER A 1 143 ? 3.390 37.274 -2.977 1.00 0.00 ? ? ? ? ? 143 SER A CB 5 ATOM 11379 O OG . SER A 1 143 ? 3.630 38.553 -2.397 1.00 0.00 ? ? ? ? ? 143 SER A OG 5 ATOM 11380 H H . SER A 1 143 ? 6.294 37.686 -3.104 1.00 0.00 ? ? ? ? ? 143 SER A H 5 ATOM 11381 H HA . SER A 1 143 ? 4.400 35.775 -4.148 1.00 0.00 ? ? ? ? ? 143 SER A HA 5 ATOM 11382 H HB2 . SER A 1 143 ? 2.480 37.313 -3.577 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 5 ATOM 11383 H HB3 . SER A 1 143 ? 3.218 36.544 -2.186 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 5 ATOM 11384 H HG . SER A 1 143 ? 3.614 39.258 -3.106 1.00 0.00 ? ? ? ? ? 143 SER A HG 5 ATOM 11385 N N . LEU A 1 144 ? 4.607 37.079 -6.247 1.00 0.00 ? ? ? ? ? 144 LEU A N 5 ATOM 11386 C CA . LEU A 1 144 ? 4.711 37.805 -7.501 1.00 0.00 ? ? ? ? ? 144 LEU A CA 5 ATOM 11387 C C . LEU A 1 144 ? 4.353 36.870 -8.658 1.00 0.00 ? ? ? ? ? 144 LEU A C 5 ATOM 11388 O O . LEU A 1 144 ? 5.211 36.524 -9.469 1.00 0.00 ? ? ? ? ? 144 LEU A O 5 ATOM 11389 C CB . LEU A 1 144 ? 6.093 38.448 -7.634 1.00 0.00 ? ? ? ? ? 144 LEU A CB 5 ATOM 11390 C CG . LEU A 1 144 ? 6.242 39.493 -8.742 1.00 0.00 ? ? ? ? ? 144 LEU A CG 5 ATOM 11391 C CD1 . LEU A 1 144 ? 5.902 40.892 -8.225 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 5 ATOM 11392 C CD2 . LEU A 1 144 ? 7.638 39.436 -9.365 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 5 ATOM 11393 H H . LEU A 1 144 ? 4.476 36.092 -6.340 1.00 0.00 ? ? ? ? ? 144 LEU A H 5 ATOM 11394 H HA . LEU A 1 144 ? 3.981 38.614 -7.472 1.00 0.00 ? ? ? ? ? 144 LEU A HA 5 ATOM 11395 H HB2 . LEU A 1 144 ? 6.347 38.917 -6.684 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 5 ATOM 11396 H HB3 . LEU A 1 144 ? 6.824 37.659 -7.806 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 5 ATOM 11397 H HG . LEU A 1 144 ? 5.528 39.259 -9.531 1.00 0.00 ? ? ? ? ? 144 LEU A HG 5 ATOM 11398 H HD11 . LEU A 1 144 ? 5.578 40.827 -7.186 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 5 ATOM 11399 H HD12 . LEU A 1 144 ? 6.784 41.529 -8.291 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 5 ATOM 11400 H HD13 . LEU A 1 144 ? 5.101 41.318 -8.829 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 5 ATOM 11401 H HD21 . LEU A 1 144 ? 7.550 39.345 -10.447 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 5 ATOM 11402 H HD22 . LEU A 1 144 ? 8.183 40.349 -9.121 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 5 ATOM 11403 H HD23 . LEU A 1 144 ? 8.177 38.575 -8.970 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 5 ATOM 11404 N N . MET A 1 145 ? 3.085 36.489 -8.698 1.00 0.00 ? ? ? ? ? 145 MET A N 5 ATOM 11405 C CA . MET A 1 145 ? 2.604 35.601 -9.742 1.00 0.00 ? ? ? ? ? 145 MET A CA 5 ATOM 11406 C C . MET A 1 145 ? 1.089 35.407 -9.642 1.00 0.00 ? ? ? ? ? 145 MET A C 5 ATOM 11407 O O . MET A 1 145 ? 0.489 35.701 -8.609 1.00 0.00 ? ? ? ? ? 145 MET A O 5 ATOM 11408 C CB . MET A 1 145 ? 3.301 34.244 -9.621 1.00 0.00 ? ? ? ? ? 145 MET A CB 5 ATOM 11409 C CG . MET A 1 145 ? 3.615 33.664 -11.002 1.00 0.00 ? ? ? ? ? 145 MET A CG 5 ATOM 11410 S SD . MET A 1 145 ? 5.345 33.238 -11.106 1.00 0.00 ? ? ? ? ? 145 MET A SD 5 ATOM 11411 C CE . MET A 1 145 ? 5.228 31.670 -11.952 1.00 0.00 ? ? ? ? ? 145 MET A CE 5 ATOM 11412 H H . MET A 1 145 ? 2.394 36.775 -8.035 1.00 0.00 ? ? ? ? ? 145 MET A H 5 ATOM 11413 H HA . MET A 1 145 ? 2.853 36.092 -10.683 1.00 0.00 ? ? ? ? ? 145 MET A HA 5 ATOM 11414 H HB2 . MET A 1 145 ? 4.223 34.355 -9.051 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 5 ATOM 11415 H HB3 . MET A 1 145 ? 2.666 33.553 -9.068 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 5 ATOM 11416 H HG2 . MET A 1 145 ? 3.003 32.780 -11.181 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 5 ATOM 11417 H HG3 . MET A 1 145 ? 3.363 34.388 -11.776 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 5 ATOM 11418 H HE1 . MET A 1 145 ? 4.179 31.393 -12.060 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 5 ATOM 11419 H HE2 . MET A 1 145 ? 5.685 31.755 -12.938 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 5 ATOM 11420 H HE3 . MET A 1 145 ? 5.748 30.906 -11.374 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 5 ATOM 11421 N N . LEU A 1 146 ? 0.515 34.913 -10.729 1.00 0.00 ? ? ? ? ? 146 LEU A N 5 ATOM 11422 C CA . LEU A 1 146 ? -0.918 34.677 -10.777 1.00 0.00 ? ? ? ? ? 146 LEU A CA 5 ATOM 11423 C C . LEU A 1 146 ? -1.188 33.346 -11.481 1.00 0.00 ? ? ? ? ? 146 LEU A C 5 ATOM 11424 O O . LEU A 1 146 ? -1.120 33.262 -12.706 1.00 0.00 ? ? ? ? ? 146 LEU A O 5 ATOM 11425 C CB . LEU A 1 146 ? -1.636 35.867 -11.416 1.00 0.00 ? ? ? ? ? 146 LEU A CB 5 ATOM 11426 C CG . LEU A 1 146 ? -1.978 37.027 -10.478 1.00 0.00 ? ? ? ? ? 146 LEU A CG 5 ATOM 11427 C CD1 . LEU A 1 146 ? -1.177 38.279 -10.839 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 5 ATOM 11428 C CD2 . LEU A 1 146 ? -3.485 37.294 -10.464 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 5 ATOM 11429 H H . LEU A 1 146 ? 1.010 34.677 -11.565 1.00 0.00 ? ? ? ? ? 146 LEU A H 5 ATOM 11430 H HA . LEU A 1 146 ? -1.271 34.602 -9.748 1.00 0.00 ? ? ? ? ? 146 LEU A HA 5 ATOM 11431 H HB2 . LEU A 1 146 ? -1.014 36.251 -12.224 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 5 ATOM 11432 H HB3 . LEU A 1 146 ? -2.560 35.508 -11.869 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 5 ATOM 11433 H HG . LEU A 1 146 ? -1.693 36.743 -9.465 1.00 0.00 ? ? ? ? ? 146 LEU A HG 5 ATOM 11434 H HD11 . LEU A 1 146 ? -1.648 39.153 -10.390 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 5 ATOM 11435 H HD12 . LEU A 1 146 ? -0.159 38.180 -10.462 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 5 ATOM 11436 H HD13 . LEU A 1 146 ? -1.153 38.395 -11.923 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 5 ATOM 11437 H HD21 . LEU A 1 146 ? -3.662 38.369 -10.422 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 5 ATOM 11438 H HD22 . LEU A 1 146 ? -3.935 36.887 -11.369 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 5 ATOM 11439 H HD23 . LEU A 1 146 ? -3.930 36.818 -9.591 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 5 ATOM 11440 N N . SER A 1 147 ? -1.489 32.337 -10.675 1.00 0.00 ? ? ? ? ? 147 SER A N 5 ATOM 11441 C CA . SER A 1 147 ? -1.769 31.014 -11.206 1.00 0.00 ? ? ? ? ? 147 SER A CA 5 ATOM 11442 C C . SER A 1 147 ? -2.138 30.061 -10.067 1.00 0.00 ? ? ? ? ? 147 SER A C 5 ATOM 11443 O O . SER A 1 147 ? -1.841 30.333 -8.905 1.00 0.00 ? ? ? ? ? 147 SER A O 5 ATOM 11444 C CB . SER A 1 147 ? -0.572 30.469 -11.987 1.00 0.00 ? ? ? ? ? 147 SER A CB 5 ATOM 11445 O OG . SER A 1 147 ? -0.923 29.340 -12.783 1.00 0.00 ? ? ? ? ? 147 SER A OG 5 ATOM 11446 H H . SER A 1 147 ? -1.542 32.414 -9.680 1.00 0.00 ? ? ? ? ? 147 SER A H 5 ATOM 11447 H HA . SER A 1 147 ? -2.614 31.147 -11.882 1.00 0.00 ? ? ? ? ? 147 SER A HA 5 ATOM 11448 H HB2 . SER A 1 147 ? -0.171 31.253 -12.629 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 5 ATOM 11449 H HB3 . SER A 1 147 ? 0.219 30.190 -11.291 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 5 ATOM 11450 H HG . SER A 1 147 ? -1.009 28.528 -12.205 1.00 0.00 ? ? ? ? ? 147 SER A HG 5 ATOM 11451 N N . GLY A 1 148 ? -2.779 28.964 -10.440 1.00 0.00 ? ? ? ? ? 148 GLY A N 5 ATOM 11452 C CA . GLY A 1 148 ? -3.192 27.969 -9.465 1.00 0.00 ? ? ? ? ? 148 GLY A CA 5 ATOM 11453 C C . GLY A 1 148 ? -4.675 28.120 -9.121 1.00 0.00 ? ? ? ? ? 148 GLY A C 5 ATOM 11454 O O . GLY A 1 148 ? -5.024 28.752 -8.126 1.00 0.00 ? ? ? ? ? 148 GLY A O 5 ATOM 11455 H H . GLY A 1 148 ? -3.017 28.750 -11.388 1.00 0.00 ? ? ? ? ? 148 GLY A H 5 ATOM 11456 H HA2 . GLY A 1 148 ? -3.005 26.970 -9.858 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 5 ATOM 11457 H HA3 . GLY A 1 148 ? -2.593 28.072 -8.560 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 5 ATOM 11458 N N . PRO A 1 149 ? -5.530 27.512 -9.987 1.00 0.00 ? ? ? ? ? 149 PRO A N 5 ATOM 11459 C CA . PRO A 1 149 ? -6.967 27.572 -9.786 1.00 0.00 ? ? ? ? ? 149 PRO A CA 5 ATOM 11460 C C . PRO A 1 149 ? -7.401 26.642 -8.651 1.00 0.00 ? ? ? ? ? 149 PRO A C 5 ATOM 11461 O O . PRO A 1 149 ? -6.611 25.830 -8.172 1.00 0.00 ? ? ? ? ? 149 PRO A O 5 ATOM 11462 C CB . PRO A 1 149 ? -7.569 27.191 -11.128 1.00 0.00 ? ? ? ? ? 149 PRO A CB 5 ATOM 11463 C CG . PRO A 1 149 ? -6.463 26.484 -11.895 1.00 0.00 ? ? ? ? ? 149 PRO A CG 5 ATOM 11464 C CD . PRO A 1 149 ? -5.151 26.754 -11.176 1.00 0.00 ? ? ? ? ? 149 PRO A CD 5 ATOM 11465 H HA . PRO A 1 149 ? -7.240 28.492 -9.505 1.00 0.00 ? ? ? ? ? 149 PRO A HA 5 ATOM 11466 H HB2 . PRO A 1 149 ? -8.433 26.539 -10.998 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 5 ATOM 11467 H HB3 . PRO A 1 149 ? -7.915 28.074 -11.666 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 5 ATOM 11468 H HG2 . PRO A 1 149 ? -6.658 25.412 -11.945 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 5 ATOM 11469 H HG3 . PRO A 1 149 ? -6.418 26.847 -12.922 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 5 ATOM 11470 H HD2 . PRO A 1 149 ? -4.647 25.825 -10.910 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 5 ATOM 11471 H HD3 . PRO A 1 149 ? -4.465 27.320 -11.805 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 5 ATOM 11472 N N . SER A 1 150 ? -8.656 26.793 -8.252 1.00 0.00 ? ? ? ? ? 150 SER A N 5 ATOM 11473 C CA . SER A 1 150 ? -9.204 25.977 -7.182 1.00 0.00 ? ? ? ? ? 150 SER A CA 5 ATOM 11474 C C . SER A 1 150 ? -8.757 24.524 -7.350 1.00 0.00 ? ? ? ? ? 150 SER A C 5 ATOM 11475 O O . SER A 1 150 ? -8.319 24.126 -8.429 1.00 0.00 ? ? ? ? ? 150 SER A O 5 ATOM 11476 C CB . SER A 1 150 ? -10.732 26.062 -7.152 1.00 0.00 ? ? ? ? ? 150 SER A CB 5 ATOM 11477 O OG . SER A 1 150 ? -11.189 27.216 -6.452 1.00 0.00 ? ? ? ? ? 150 SER A OG 5 ATOM 11478 H H . SER A 1 150 ? -9.292 27.456 -8.646 1.00 0.00 ? ? ? ? ? 150 SER A H 5 ATOM 11479 H HA . SER A 1 150 ? -8.800 26.398 -6.262 1.00 0.00 ? ? ? ? ? 150 SER A HA 5 ATOM 11480 H HB2 . SER A 1 150 ? -11.114 26.082 -8.173 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 5 ATOM 11481 H HB3 . SER A 1 150 ? -11.135 25.167 -6.679 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 5 ATOM 11482 H HG . SER A 1 150 ? -10.471 27.911 -6.433 1.00 0.00 ? ? ? ? ? 150 SER A HG 5 ATOM 11483 N N . SER A 1 151 ? -8.882 23.770 -6.267 1.00 0.00 ? ? ? ? ? 151 SER A N 5 ATOM 11484 C CA . SER A 1 151 ? -8.496 22.370 -6.281 1.00 0.00 ? ? ? ? ? 151 SER A CA 5 ATOM 11485 C C . SER A 1 151 ? -9.358 21.599 -7.283 1.00 0.00 ? ? ? ? ? 151 SER A C 5 ATOM 11486 O O . SER A 1 151 ? -10.508 21.270 -6.994 1.00 0.00 ? ? ? ? ? 151 SER A O 5 ATOM 11487 C CB . SER A 1 151 ? -8.620 21.750 -4.888 1.00 0.00 ? ? ? ? ? 151 SER A CB 5 ATOM 11488 O OG . SER A 1 151 ? -7.911 20.518 -4.787 1.00 0.00 ? ? ? ? ? 151 SER A OG 5 ATOM 11489 H H . SER A 1 151 ? -9.240 24.102 -5.394 1.00 0.00 ? ? ? ? ? 151 SER A H 5 ATOM 11490 H HA . SER A 1 151 ? -7.451 22.362 -6.590 1.00 0.00 ? ? ? ? ? 151 SER A HA 5 ATOM 11491 H HB2 . SER A 1 151 ? -8.238 22.451 -4.145 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 5 ATOM 11492 H HB3 . SER A 1 151 ? -9.672 21.584 -4.657 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 5 ATOM 11493 H HG . SER A 1 151 ? -8.465 19.844 -4.299 1.00 0.00 ? ? ? ? ? 151 SER A HG 5 ATOM 11494 N N . GLY A 1 152 ? -8.770 21.334 -8.440 1.00 0.00 ? ? ? ? ? 152 GLY A N 5 ATOM 11495 C CA . GLY A 1 152 ? -9.470 20.608 -9.487 1.00 0.00 ? ? ? ? ? 152 GLY A CA 5 ATOM 11496 C C . GLY A 1 152 ? -9.020 21.074 -10.873 1.00 0.00 ? ? ? ? ? 152 GLY A C 5 ATOM 11497 O O . GLY A 1 152 ? -7.834 21.307 -11.098 1.00 0.00 ? ? ? ? ? 152 GLY A O 5 ATOM 11498 H H . GLY A 1 152 ? -7.835 21.605 -8.667 1.00 0.00 ? ? ? ? ? 152 GLY A H 5 ATOM 11499 H HA2 . GLY A 1 152 ? -9.283 19.539 -9.380 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 5 ATOM 11500 H HA3 . GLY A 1 152 ? -10.545 20.756 -9.380 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 5 ATOM 11501 N N . GLY A 1 1 ? -1.163 26.262 -23.861 1.00 0.00 ? ? ? ? ? 1 GLY A N 6 ATOM 11502 C CA . GLY A 1 1 ? -0.923 24.868 -23.530 1.00 0.00 ? ? ? ? ? 1 GLY A CA 6 ATOM 11503 C C . GLY A 1 1 ? -1.881 24.391 -22.436 1.00 0.00 ? ? ? ? ? 1 GLY A C 6 ATOM 11504 O O . GLY A 1 1 ? -1.506 24.313 -21.267 1.00 0.00 ? ? ? ? ? 1 GLY A O 6 ATOM 11505 H 1H . GLY A 1 1 ? -2.111 26.564 -23.755 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 6 ATOM 11506 H HA2 . GLY A 1 1 ? -1.047 24.252 -24.420 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 6 ATOM 11507 H HA3 . GLY A 1 1 ? 0.107 24.742 -23.196 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 6 ATOM 11508 N N . SER A 1 2 ? -3.101 24.085 -22.855 1.00 0.00 ? ? ? ? ? 2 SER A N 6 ATOM 11509 C CA . SER A 1 2 ? -4.116 23.618 -21.926 1.00 0.00 ? ? ? ? ? 2 SER A CA 6 ATOM 11510 C C . SER A 1 2 ? -4.802 22.370 -22.484 1.00 0.00 ? ? ? ? ? 2 SER A C 6 ATOM 11511 O O . SER A 1 2 ? -4.754 22.117 -23.687 1.00 0.00 ? ? ? ? ? 2 SER A O 6 ATOM 11512 C CB . SER A 1 2 ? -5.148 24.711 -21.644 1.00 0.00 ? ? ? ? ? 2 SER A CB 6 ATOM 11513 O OG . SER A 1 2 ? -5.498 24.771 -20.263 1.00 0.00 ? ? ? ? ? 2 SER A OG 6 ATOM 11514 H H . SER A 1 2 ? -3.398 24.152 -23.807 1.00 0.00 ? ? ? ? ? 2 SER A H 6 ATOM 11515 H HA . SER A 1 2 ? -3.579 23.381 -21.007 1.00 0.00 ? ? ? ? ? 2 SER A HA 6 ATOM 11516 H HB2 . SER A 1 2 ? -4.751 25.676 -21.959 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 6 ATOM 11517 H HB3 . SER A 1 2 ? -6.044 24.526 -22.237 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 6 ATOM 11518 H HG . SER A 1 2 ? -4.910 24.160 -19.734 1.00 0.00 ? ? ? ? ? 2 SER A HG 6 ATOM 11519 N N . SER A 1 3 ? -5.426 21.624 -21.585 1.00 0.00 ? ? ? ? ? 3 SER A N 6 ATOM 11520 C CA . SER A 1 3 ? -6.122 20.409 -21.973 1.00 0.00 ? ? ? ? ? 3 SER A CA 6 ATOM 11521 C C . SER A 1 3 ? -5.133 19.411 -22.579 1.00 0.00 ? ? ? ? ? 3 SER A C 6 ATOM 11522 O O . SER A 1 3 ? -4.842 19.467 -23.773 1.00 0.00 ? ? ? ? ? 3 SER A O 6 ATOM 11523 C CB . SER A 1 3 ? -7.246 20.711 -22.965 1.00 0.00 ? ? ? ? ? 3 SER A CB 6 ATOM 11524 O OG . SER A 1 3 ? -8.136 19.608 -23.116 1.00 0.00 ? ? ? ? ? 3 SER A OG 6 ATOM 11525 H H . SER A 1 3 ? -5.461 21.837 -20.608 1.00 0.00 ? ? ? ? ? 3 SER A H 6 ATOM 11526 H HA . SER A 1 3 ? -6.548 20.014 -21.051 1.00 0.00 ? ? ? ? ? 3 SER A HA 6 ATOM 11527 H HB2 . SER A 1 3 ? -7.805 21.584 -22.626 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 6 ATOM 11528 H HB3 . SER A 1 3 ? -6.816 20.965 -23.934 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 6 ATOM 11529 H HG . SER A 1 3 ? -7.986 18.946 -22.382 1.00 0.00 ? ? ? ? ? 3 SER A HG 6 ATOM 11530 N N . GLY A 1 4 ? -4.644 18.520 -21.728 1.00 0.00 ? ? ? ? ? 4 GLY A N 6 ATOM 11531 C CA . GLY A 1 4 ? -3.694 17.511 -22.165 1.00 0.00 ? ? ? ? ? 4 GLY A CA 6 ATOM 11532 C C . GLY A 1 4 ? -4.402 16.192 -22.480 1.00 0.00 ? ? ? ? ? 4 GLY A C 6 ATOM 11533 O O . GLY A 1 4 ? -5.137 16.097 -23.462 1.00 0.00 ? ? ? ? ? 4 GLY A O 6 ATOM 11534 H H . GLY A 1 4 ? -4.886 18.482 -20.759 1.00 0.00 ? ? ? ? ? 4 GLY A H 6 ATOM 11535 H HA2 . GLY A 1 4 ? -3.164 17.864 -23.049 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 6 ATOM 11536 H HA3 . GLY A 1 4 ? -2.947 17.350 -21.388 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 6 ATOM 11537 N N . SER A 1 5 ? -4.156 15.207 -21.629 1.00 0.00 ? ? ? ? ? 5 SER A N 6 ATOM 11538 C CA . SER A 1 5 ? -4.760 13.897 -21.805 1.00 0.00 ? ? ? ? ? 5 SER A CA 6 ATOM 11539 C C . SER A 1 5 ? -6.149 13.872 -21.163 1.00 0.00 ? ? ? ? ? 5 SER A C 6 ATOM 11540 O O . SER A 1 5 ? -7.150 13.676 -21.850 1.00 0.00 ? ? ? ? ? 5 SER A O 6 ATOM 11541 C CB . SER A 1 5 ? -3.879 12.799 -21.206 1.00 0.00 ? ? ? ? ? 5 SER A CB 6 ATOM 11542 O OG . SER A 1 5 ? -3.499 13.092 -19.864 1.00 0.00 ? ? ? ? ? 5 SER A OG 6 ATOM 11543 H H . SER A 1 5 ? -3.557 15.293 -20.833 1.00 0.00 ? ? ? ? ? 5 SER A H 6 ATOM 11544 H HA . SER A 1 5 ? -4.834 13.756 -22.883 1.00 0.00 ? ? ? ? ? 5 SER A HA 6 ATOM 11545 H HB2 . SER A 1 5 ? -4.415 11.850 -21.232 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 6 ATOM 11546 H HB3 . SER A 1 5 ? -2.985 12.678 -21.818 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 6 ATOM 11547 H HG . SER A 1 5 ? -2.691 12.558 -19.613 1.00 0.00 ? ? ? ? ? 5 SER A HG 6 ATOM 11548 N N . SER A 1 6 ? -6.165 14.073 -19.854 1.00 0.00 ? ? ? ? ? 6 SER A N 6 ATOM 11549 C CA . SER A 1 6 ? -7.415 14.076 -19.112 1.00 0.00 ? ? ? ? ? 6 SER A CA 6 ATOM 11550 C C . SER A 1 6 ? -8.016 12.669 -19.094 1.00 0.00 ? ? ? ? ? 6 SER A C 6 ATOM 11551 O O . SER A 1 6 ? -7.728 11.856 -19.971 1.00 0.00 ? ? ? ? ? 6 SER A O 6 ATOM 11552 C CB . SER A 1 6 ? -8.410 15.070 -19.713 1.00 0.00 ? ? ? ? ? 6 SER A CB 6 ATOM 11553 O OG . SER A 1 6 ? -9.268 15.631 -18.724 1.00 0.00 ? ? ? ? ? 6 SER A OG 6 ATOM 11554 H H . SER A 1 6 ? -5.346 14.232 -19.302 1.00 0.00 ? ? ? ? ? 6 SER A H 6 ATOM 11555 H HA . SER A 1 6 ? -7.151 14.392 -18.103 1.00 0.00 ? ? ? ? ? 6 SER A HA 6 ATOM 11556 H HB2 . SER A 1 6 ? -7.865 15.870 -20.215 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 6 ATOM 11557 H HB3 . SER A 1 6 ? -9.010 14.569 -20.472 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 6 ATOM 11558 H HG . SER A 1 6 ? -10.177 15.790 -19.109 1.00 0.00 ? ? ? ? ? 6 SER A HG 6 ATOM 11559 N N . GLY A 1 7 ? -8.839 12.425 -18.086 1.00 0.00 ? ? ? ? ? 7 GLY A N 6 ATOM 11560 C CA . GLY A 1 7 ? -9.484 11.130 -17.943 1.00 0.00 ? ? ? ? ? 7 GLY A CA 6 ATOM 11561 C C . GLY A 1 7 ? -9.266 10.562 -16.539 1.00 0.00 ? ? ? ? ? 7 GLY A C 6 ATOM 11562 O O . GLY A 1 7 ? -9.031 11.311 -15.592 1.00 0.00 ? ? ? ? ? 7 GLY A O 6 ATOM 11563 H H . GLY A 1 7 ? -9.068 13.091 -17.377 1.00 0.00 ? ? ? ? ? 7 GLY A H 6 ATOM 11564 H HA2 . GLY A 1 7 ? -10.551 11.227 -18.138 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 6 ATOM 11565 H HA3 . GLY A 1 7 ? -9.085 10.438 -18.684 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 6 ATOM 11566 N N . LYS A 1 8 ? -9.353 9.243 -16.449 1.00 0.00 ? ? ? ? ? 8 LYS A N 6 ATOM 11567 C CA . LYS A 1 8 ? -9.169 8.566 -15.176 1.00 0.00 ? ? ? ? ? 8 LYS A CA 6 ATOM 11568 C C . LYS A 1 8 ? -7.678 8.301 -14.956 1.00 0.00 ? ? ? ? ? 8 LYS A C 6 ATOM 11569 O O . LYS A 1 8 ? -6.866 8.520 -15.853 1.00 0.00 ? ? ? ? ? 8 LYS A O 6 ATOM 11570 C CB . LYS A 1 8 ? -10.034 7.306 -15.110 1.00 0.00 ? ? ? ? ? 8 LYS A CB 6 ATOM 11571 C CG . LYS A 1 8 ? -10.492 7.030 -13.676 1.00 0.00 ? ? ? ? ? 8 LYS A CG 6 ATOM 11572 C CD . LYS A 1 8 ? -12.019 7.036 -13.577 1.00 0.00 ? ? ? ? ? 8 LYS A CD 6 ATOM 11573 C CE . LYS A 1 8 ? -12.508 5.978 -12.586 1.00 0.00 ? ? ? ? ? 8 LYS A CE 6 ATOM 11574 N NZ . LYS A 1 8 ? -13.053 4.805 -13.307 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 6 ATOM 11575 H H . LYS A 1 8 ? -9.545 8.641 -17.224 1.00 0.00 ? ? ? ? ? 8 LYS A H 6 ATOM 11576 H HA . LYS A 1 8 ? -9.519 9.239 -14.394 1.00 0.00 ? ? ? ? ? 8 LYS A HA 6 ATOM 11577 H HB2 . LYS A 1 8 ? -10.903 7.422 -15.757 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 6 ATOM 11578 H HB3 . LYS A 1 8 ? -9.469 6.453 -15.485 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 6 ATOM 11579 H HG2 . LYS A 1 8 ? -10.106 6.066 -13.346 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 6 ATOM 11580 H HG3 . LYS A 1 8 ? -10.078 7.785 -13.007 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 6 ATOM 11581 H HD2 . LYS A 1 8 ? -12.363 8.021 -13.263 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 6 ATOM 11582 H HD3 . LYS A 1 8 ? -12.451 6.846 -14.560 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 6 ATOM 11583 H HE2 . LYS A 1 8 ? -11.685 5.666 -11.942 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 6 ATOM 11584 H HE3 . LYS A 1 8 ? -13.275 6.403 -11.940 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 6 ATOM 11585 H HZ1 . LYS A 1 8 ? -12.752 4.830 -14.260 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 6 ATOM 11586 H HZ2 . LYS A 1 8 ? -12.722 3.966 -12.875 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 6 ATOM 11587 H HZ3 . LYS A 1 8 ? -14.052 4.827 -13.271 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 6 ATOM 11588 N N . LYS A 1 9 ? -7.364 7.834 -13.756 1.00 0.00 ? ? ? ? ? 9 LYS A N 6 ATOM 11589 C CA . LYS A 1 9 ? -5.985 7.536 -13.407 1.00 0.00 ? ? ? ? ? 9 LYS A CA 6 ATOM 11590 C C . LYS A 1 9 ? -5.687 6.070 -13.727 1.00 0.00 ? ? ? ? ? 9 LYS A C 6 ATOM 11591 O O . LYS A 1 9 ? -6.541 5.205 -13.543 1.00 0.00 ? ? ? ? ? 9 LYS A O 6 ATOM 11592 C CB . LYS A 1 9 ? -5.708 7.916 -11.950 1.00 0.00 ? ? ? ? ? 9 LYS A CB 6 ATOM 11593 C CG . LYS A 1 9 ? -5.580 9.433 -11.794 1.00 0.00 ? ? ? ? ? 9 LYS A CG 6 ATOM 11594 C CD . LYS A 1 9 ? -6.933 10.066 -11.464 1.00 0.00 ? ? ? ? ? 9 LYS A CD 6 ATOM 11595 C CE . LYS A 1 9 ? -7.015 11.496 -12.004 1.00 0.00 ? ? ? ? ? 9 LYS A CE 6 ATOM 11596 N NZ . LYS A 1 9 ? -6.620 12.468 -10.960 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 6 ATOM 11597 H H . LYS A 1 9 ? -8.031 7.658 -13.032 1.00 0.00 ? ? ? ? ? 9 LYS A H 6 ATOM 11598 H HA . LYS A 1 9 ? -5.348 8.163 -14.030 1.00 0.00 ? ? ? ? ? 9 LYS A HA 6 ATOM 11599 H HB2 . LYS A 1 9 ? -6.514 7.549 -11.315 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 6 ATOM 11600 H HB3 . LYS A 1 9 ? -4.791 7.433 -11.613 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 6 ATOM 11601 H HG2 . LYS A 1 9 ? -4.864 9.661 -11.004 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 6 ATOM 11602 H HG3 . LYS A 1 9 ? -5.187 9.865 -12.715 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 6 ATOM 11603 H HD2 . LYS A 1 9 ? -7.734 9.465 -11.893 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 6 ATOM 11604 H HD3 . LYS A 1 9 ? -7.081 10.073 -10.384 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 6 ATOM 11605 H HE2 . LYS A 1 9 ? -6.365 11.601 -12.872 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 6 ATOM 11606 H HE3 . LYS A 1 9 ? -8.031 11.706 -12.339 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 6 ATOM 11607 H HZ1 . LYS A 1 9 ? -6.983 13.370 -11.190 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 6 ATOM 11608 H HZ2 . LYS A 1 9 ? -6.987 12.176 -10.077 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 6 ATOM 11609 H HZ3 . LYS A 1 9 ? -5.622 12.513 -10.908 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 6 ATOM 11610 N N . PRO A 1 10 ? -4.440 5.831 -14.213 1.00 0.00 ? ? ? ? ? 10 PRO A N 6 ATOM 11611 C CA . PRO A 1 10 ? -4.018 4.484 -14.561 1.00 0.00 ? ? ? ? ? 10 PRO A CA 6 ATOM 11612 C C . PRO A 1 10 ? -3.725 3.660 -13.306 1.00 0.00 ? ? ? ? ? 10 PRO A C 6 ATOM 11613 O O . PRO A 1 10 ? -2.977 4.098 -12.433 1.00 0.00 ? ? ? ? ? 10 PRO A O 6 ATOM 11614 C CB . PRO A 1 10 ? -2.798 4.671 -15.448 1.00 0.00 ? ? ? ? ? 10 PRO A CB 6 ATOM 11615 C CG . PRO A 1 10 ? -2.305 6.085 -15.187 1.00 0.00 ? ? ? ? ? 10 PRO A CG 6 ATOM 11616 C CD . PRO A 1 10 ? -3.402 6.831 -14.444 1.00 0.00 ? ? ? ? ? 10 PRO A CD 6 ATOM 11617 H HA . PRO A 1 10 ? -4.753 4.003 -15.039 1.00 0.00 ? ? ? ? ? 10 PRO A HA 6 ATOM 11618 H HB2 . PRO A 1 10 ? -2.026 3.939 -15.210 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 6 ATOM 11619 H HB3 . PRO A 1 10 ? -3.054 4.535 -16.499 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 6 ATOM 11620 H HG2 . PRO A 1 10 ? -1.389 6.068 -14.597 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 6 ATOM 11621 H HG3 . PRO A 1 10 ? -2.070 6.587 -16.125 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 6 ATOM 11622 H HD2 . PRO A 1 10 ? -3.034 7.244 -13.505 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 6 ATOM 11623 H HD3 . PRO A 1 10 ? -3.781 7.667 -15.033 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 6 ATOM 11624 N N . LEU A 1 11 ? -4.328 2.482 -13.256 1.00 0.00 ? ? ? ? ? 11 LEU A N 6 ATOM 11625 C CA . LEU A 1 11 ? -4.141 1.593 -12.123 1.00 0.00 ? ? ? ? ? 11 LEU A CA 6 ATOM 11626 C C . LEU A 1 11 ? -2.850 0.795 -12.314 1.00 0.00 ? ? ? ? ? 11 LEU A C 6 ATOM 11627 O O . LEU A 1 11 ? -2.842 -0.225 -13.002 1.00 0.00 ? ? ? ? ? 11 LEU A O 6 ATOM 11628 C CB . LEU A 1 11 ? -5.380 0.718 -11.917 1.00 0.00 ? ? ? ? ? 11 LEU A CB 6 ATOM 11629 C CG . LEU A 1 11 ? -5.718 0.364 -10.468 1.00 0.00 ? ? ? ? ? 11 LEU A CG 6 ATOM 11630 C CD1 . LEU A 1 11 ? -6.873 1.223 -9.949 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 6 ATOM 11631 C CD2 . LEU A 1 11 ? -6.005 -1.132 -10.321 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 6 ATOM 11632 H H . LEU A 1 11 ? -4.935 2.134 -13.971 1.00 0.00 ? ? ? ? ? 11 LEU A H 6 ATOM 11633 H HA . LEU A 1 11 ? -4.035 2.214 -11.234 1.00 0.00 ? ? ? ? ? 11 LEU A HA 6 ATOM 11634 H HB2 . LEU A 1 11 ? -6.237 1.228 -12.356 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 6 ATOM 11635 H HB3 . LEU A 1 11 ? -5.242 -0.209 -12.474 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 6 ATOM 11636 H HG . LEU A 1 11 ? -4.849 0.587 -9.850 1.00 0.00 ? ? ? ? ? 11 LEU A HG 6 ATOM 11637 H HD11 . LEU A 1 11 ? -6.559 2.266 -9.904 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 6 ATOM 11638 H HD12 . LEU A 1 11 ? -7.726 1.129 -10.622 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 6 ATOM 11639 H HD13 . LEU A 1 11 ? -7.158 0.885 -8.953 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 6 ATOM 11640 H HD21 . LEU A 1 11 ? -5.094 -1.697 -10.515 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 6 ATOM 11641 H HD22 . LEU A 1 11 ? -6.353 -1.338 -9.309 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 6 ATOM 11642 H HD23 . LEU A 1 11 ? -6.774 -1.426 -11.036 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 6 ATOM 11643 N N . SER A 1 12 ? -1.789 1.289 -11.692 1.00 0.00 ? ? ? ? ? 12 SER A N 6 ATOM 11644 C CA . SER A 1 12 ? -0.495 0.635 -11.785 1.00 0.00 ? ? ? ? ? 12 SER A CA 6 ATOM 11645 C C . SER A 1 12 ? -0.143 -0.021 -10.448 1.00 0.00 ? ? ? ? ? 12 SER A C 6 ATOM 11646 O O . SER A 1 12 ? -0.291 0.594 -9.393 1.00 0.00 ? ? ? ? ? 12 SER A O 6 ATOM 11647 C CB . SER A 1 12 ? 0.596 1.627 -12.193 1.00 0.00 ? ? ? ? ? 12 SER A CB 6 ATOM 11648 O OG . SER A 1 12 ? 0.194 2.439 -13.293 1.00 0.00 ? ? ? ? ? 12 SER A OG 6 ATOM 11649 H H . SER A 1 12 ? -1.804 2.119 -11.134 1.00 0.00 ? ? ? ? ? 12 SER A H 6 ATOM 11650 H HA . SER A 1 12 ? -0.608 -0.120 -12.563 1.00 0.00 ? ? ? ? ? 12 SER A HA 6 ATOM 11651 H HB2 . SER A 1 12 ? 0.843 2.264 -11.343 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 6 ATOM 11652 H HB3 . SER A 1 12 ? 1.502 1.082 -12.457 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 6 ATOM 11653 H HG . SER A 1 12 ? -0.159 1.865 -14.031 1.00 0.00 ? ? ? ? ? 12 SER A HG 6 ATOM 11654 N N . VAL A 1 13 ? 0.317 -1.260 -10.536 1.00 0.00 ? ? ? ? ? 13 VAL A N 6 ATOM 11655 C CA . VAL A 1 13 ? 0.692 -2.006 -9.347 1.00 0.00 ? ? ? ? ? 13 VAL A CA 6 ATOM 11656 C C . VAL A 1 13 ? 2.095 -2.585 -9.534 1.00 0.00 ? ? ? ? ? 13 VAL A C 6 ATOM 11657 O O . VAL A 1 13 ? 2.446 -3.032 -10.625 1.00 0.00 ? ? ? ? ? 13 VAL A O 6 ATOM 11658 C CB . VAL A 1 13 ? -0.361 -3.075 -9.046 1.00 0.00 ? ? ? ? ? 13 VAL A CB 6 ATOM 11659 C CG1 . VAL A 1 13 ? -1.709 -2.707 -9.668 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 6 ATOM 11660 C CG2 . VAL A 1 13 ? 0.105 -4.452 -9.523 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 6 ATOM 11661 H H . VAL A 1 13 ? 0.435 -1.753 -11.398 1.00 0.00 ? ? ? ? ? 13 VAL A H 6 ATOM 11662 H HA . VAL A 1 13 ? 0.709 -1.305 -8.512 1.00 0.00 ? ? ? ? ? 13 VAL A HA 6 ATOM 11663 H HB . VAL A 1 13 ? -0.492 -3.121 -7.965 1.00 0.00 ? ? ? ? ? 13 VAL A HB 6 ATOM 11664 H HG11 . VAL A 1 13 ? -2.499 -3.291 -9.196 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 6 ATOM 11665 H HG12 . VAL A 1 13 ? -1.902 -1.645 -9.515 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 6 ATOM 11666 H HG13 . VAL A 1 13 ? -1.688 -2.922 -10.737 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 6 ATOM 11667 H HG21 . VAL A 1 13 ? 0.722 -4.914 -8.752 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 6 ATOM 11668 H HG22 . VAL A 1 13 ? -0.763 -5.081 -9.719 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 6 ATOM 11669 H HG23 . VAL A 1 13 ? 0.688 -4.342 -10.437 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 6 ATOM 11670 N N . PHE A 1 14 ? 2.861 -2.557 -8.453 1.00 0.00 ? ? ? ? ? 14 PHE A N 6 ATOM 11671 C CA . PHE A 1 14 ? 4.219 -3.074 -8.484 1.00 0.00 ? ? ? ? ? 14 PHE A CA 6 ATOM 11672 C C . PHE A 1 14 ? 4.223 -4.603 -8.525 1.00 0.00 ? ? ? ? ? 14 PHE A C 6 ATOM 11673 O O . PHE A 1 14 ? 4.120 -5.256 -7.487 1.00 0.00 ? ? ? ? ? 14 PHE A O 6 ATOM 11674 C CB . PHE A 1 14 ? 4.905 -2.608 -7.199 1.00 0.00 ? ? ? ? ? 14 PHE A CB 6 ATOM 11675 C CG . PHE A 1 14 ? 6.162 -3.403 -6.841 1.00 0.00 ? ? ? ? ? 14 PHE A CG 6 ATOM 11676 C CD1 . PHE A 1 14 ? 6.149 -4.255 -5.781 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 6 ATOM 11677 C CD2 . PHE A 1 14 ? 7.293 -3.257 -7.582 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 6 ATOM 11678 C CE1 . PHE A 1 14 ? 7.316 -4.993 -5.449 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 6 ATOM 11679 C CE2 . PHE A 1 14 ? 8.460 -3.995 -7.250 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 6 ATOM 11680 C CZ . PHE A 1 14 ? 8.447 -4.847 -6.190 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 6 ATOM 11681 H H . PHE A 1 14 ? 2.568 -2.192 -7.570 1.00 0.00 ? ? ? ? ? 14 PHE A H 6 ATOM 11682 H HA . PHE A 1 14 ? 4.691 -2.687 -9.387 1.00 0.00 ? ? ? ? ? 14 PHE A HA 6 ATOM 11683 H HB2 . PHE A 1 14 ? 5.169 -1.556 -7.301 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 6 ATOM 11684 H HB3 . PHE A 1 14 ? 4.195 -2.680 -6.374 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 6 ATOM 11685 H HD1 . PHE A 1 14 ? 5.243 -4.372 -5.187 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 6 ATOM 11686 H HD2 . PHE A 1 14 ? 7.303 -2.574 -8.431 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 6 ATOM 11687 H HE1 . PHE A 1 14 ? 7.305 -5.676 -4.599 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 6 ATOM 11688 H HE2 . PHE A 1 14 ? 9.366 -3.878 -7.844 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 6 ATOM 11689 H HZ . PHE A 1 14 ? 9.342 -5.413 -5.935 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 6 ATOM 11690 N N . LYS A 1 15 ? 4.343 -5.131 -9.735 1.00 0.00 ? ? ? ? ? 15 LYS A N 6 ATOM 11691 C CA . LYS A 1 15 ? 4.362 -6.571 -9.924 1.00 0.00 ? ? ? ? ? 15 LYS A CA 6 ATOM 11692 C C . LYS A 1 15 ? 5.526 -7.171 -9.133 1.00 0.00 ? ? ? ? ? 15 LYS A C 6 ATOM 11693 O O . LYS A 1 15 ? 6.682 -7.050 -9.536 1.00 0.00 ? ? ? ? ? 15 LYS A O 6 ATOM 11694 C CB . LYS A 1 15 ? 4.389 -6.915 -11.415 1.00 0.00 ? ? ? ? ? 15 LYS A CB 6 ATOM 11695 C CG . LYS A 1 15 ? 3.184 -6.313 -12.139 1.00 0.00 ? ? ? ? ? 15 LYS A CG 6 ATOM 11696 C CD . LYS A 1 15 ? 1.896 -7.050 -11.766 1.00 0.00 ? ? ? ? ? 15 LYS A CD 6 ATOM 11697 C CE . LYS A 1 15 ? 0.664 -6.214 -12.118 1.00 0.00 ? ? ? ? ? 15 LYS A CE 6 ATOM 11698 N NZ . LYS A 1 15 ? 0.031 -6.720 -13.357 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 6 ATOM 11699 H H . LYS A 1 15 ? 4.426 -4.593 -10.573 1.00 0.00 ? ? ? ? ? 15 LYS A H 6 ATOM 11700 H HA . LYS A 1 15 ? 3.430 -6.966 -9.519 1.00 0.00 ? ? ? ? ? 15 LYS A HA 6 ATOM 11701 H HB2 . LYS A 1 15 ? 5.311 -6.541 -11.861 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 6 ATOM 11702 H HB3 . LYS A 1 15 ? 4.391 -7.998 -11.542 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 6 ATOM 11703 H HG2 . LYS A 1 15 ? 3.091 -5.258 -11.882 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 6 ATOM 11704 H HG3 . LYS A 1 15 ? 3.338 -6.366 -13.217 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 6 ATOM 11705 H HD2 . LYS A 1 15 ? 1.854 -8.005 -12.290 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 6 ATOM 11706 H HD3 . LYS A 1 15 ? 1.895 -7.272 -10.699 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 6 ATOM 11707 H HE2 . LYS A 1 15 ? -0.052 -6.247 -11.298 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 6 ATOM 11708 H HE3 . LYS A 1 15 ? 0.951 -5.170 -12.250 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 6 ATOM 11709 H HZ1 . LYS A 1 15 ? -0.964 -6.704 -13.254 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 6 ATOM 11710 H HZ2 . LYS A 1 15 ? 0.295 -6.139 -14.127 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 6 ATOM 11711 H HZ3 . LYS A 1 15 ? 0.334 -7.658 -13.527 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 6 ATOM 11712 N N . GLY A 1 16 ? 5.181 -7.803 -8.021 1.00 0.00 ? ? ? ? ? 16 GLY A N 6 ATOM 11713 C CA . GLY A 1 16 ? 6.183 -8.421 -7.170 1.00 0.00 ? ? ? ? ? 16 GLY A CA 6 ATOM 11714 C C . GLY A 1 16 ? 6.337 -9.909 -7.495 1.00 0.00 ? ? ? ? ? 16 GLY A C 6 ATOM 11715 O O . GLY A 1 16 ? 5.415 -10.532 -8.019 1.00 0.00 ? ? ? ? ? 16 GLY A O 6 ATOM 11716 H H . GLY A 1 16 ? 4.238 -7.897 -7.700 1.00 0.00 ? ? ? ? ? 16 GLY A H 6 ATOM 11717 H HA2 . GLY A 1 16 ? 7.140 -7.916 -7.302 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 6 ATOM 11718 H HA3 . GLY A 1 16 ? 5.901 -8.301 -6.124 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 6 ATOM 11719 N N . PRO A 1 17 ? 7.540 -10.448 -7.161 1.00 0.00 ? ? ? ? ? 17 PRO A N 6 ATOM 11720 C CA . PRO A 1 17 ? 7.826 -11.851 -7.412 1.00 0.00 ? ? ? ? ? 17 PRO A CA 6 ATOM 11721 C C . PRO A 1 17 ? 7.105 -12.746 -6.402 1.00 0.00 ? ? ? ? ? 17 PRO A C 6 ATOM 11722 O O . PRO A 1 17 ? 6.947 -13.944 -6.631 1.00 0.00 ? ? ? ? ? 17 PRO A O 6 ATOM 11723 C CB . PRO A 1 17 ? 9.340 -11.964 -7.332 1.00 0.00 ? ? ? ? ? 17 PRO A CB 6 ATOM 11724 C CG . PRO A 1 17 ? 9.811 -10.727 -6.584 1.00 0.00 ? ? ? ? ? 17 PRO A CG 6 ATOM 11725 C CD . PRO A 1 17 ? 8.655 -9.741 -6.539 1.00 0.00 ? ? ? ? ? 17 PRO A CD 6 ATOM 11726 H HA . PRO A 1 17 ? 7.481 -12.120 -8.311 1.00 0.00 ? ? ? ? ? 17 PRO A HA 6 ATOM 11727 H HB2 . PRO A 1 17 ? 9.636 -12.873 -6.808 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 6 ATOM 11728 H HB3 . PRO A 1 17 ? 9.781 -12.011 -8.327 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 6 ATOM 11729 H HG2 . PRO A 1 17 ? 10.129 -10.989 -5.575 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 6 ATOM 11730 H HG3 . PRO A 1 17 ? 10.672 -10.283 -7.085 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 6 ATOM 11731 H HD2 . PRO A 1 17 ? 8.419 -9.453 -5.515 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 6 ATOM 11732 H HD3 . PRO A 1 17 ? 8.894 -8.825 -7.080 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 6 ATOM 11733 N N . LEU A 1 18 ? 6.687 -12.130 -5.306 1.00 0.00 ? ? ? ? ? 18 LEU A N 6 ATOM 11734 C CA . LEU A 1 18 ? 5.987 -12.857 -4.260 1.00 0.00 ? ? ? ? ? 18 LEU A CA 6 ATOM 11735 C C . LEU A 1 18 ? 4.594 -12.253 -4.071 1.00 0.00 ? ? ? ? ? 18 LEU A C 6 ATOM 11736 O O . LEU A 1 18 ? 3.598 -12.835 -4.498 1.00 0.00 ? ? ? ? ? 18 LEU A O 6 ATOM 11737 C CB . LEU A 1 18 ? 6.822 -12.890 -2.979 1.00 0.00 ? ? ? ? ? 18 LEU A CB 6 ATOM 11738 C CG . LEU A 1 18 ? 8.340 -12.928 -3.169 1.00 0.00 ? ? ? ? ? 18 LEU A CG 6 ATOM 11739 C CD1 . LEU A 1 18 ? 9.065 -12.707 -1.840 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 6 ATOM 11740 C CD2 . LEU A 1 18 ? 8.775 -14.228 -3.849 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 6 ATOM 11741 H H . LEU A 1 18 ? 6.819 -11.156 -5.127 1.00 0.00 ? ? ? ? ? 18 LEU A H 6 ATOM 11742 H HA . LEU A 1 18 ? 5.874 -13.887 -4.598 1.00 0.00 ? ? ? ? ? 18 LEU A HA 6 ATOM 11743 H HB2 . LEU A 1 18 ? 6.572 -12.012 -2.383 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 6 ATOM 11744 H HB3 . LEU A 1 18 ? 6.526 -13.764 -2.398 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 6 ATOM 11745 H HG . LEU A 1 18 ? 8.622 -12.109 -3.830 1.00 0.00 ? ? ? ? ? 18 LEU A HG 6 ATOM 11746 H HD11 . LEU A 1 18 ? 8.927 -13.580 -1.201 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 6 ATOM 11747 H HD12 . LEU A 1 18 ? 10.128 -12.556 -2.026 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 6 ATOM 11748 H HD13 . LEU A 1 18 ? 8.654 -11.826 -1.344 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 6 ATOM 11749 H HD21 . LEU A 1 18 ? 7.936 -14.645 -4.405 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 6 ATOM 11750 H HD22 . LEU A 1 18 ? 9.598 -14.022 -4.534 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 6 ATOM 11751 H HD23 . LEU A 1 18 ? 9.102 -14.942 -3.093 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 6 ATOM 11752 N N . LEU A 1 19 ? 4.569 -11.094 -3.430 1.00 0.00 ? ? ? ? ? 19 LEU A N 6 ATOM 11753 C CA . LEU A 1 19 ? 3.314 -10.405 -3.179 1.00 0.00 ? ? ? ? ? 19 LEU A CA 6 ATOM 11754 C C . LEU A 1 19 ? 3.247 -9.146 -4.045 1.00 0.00 ? ? ? ? ? 19 LEU A C 6 ATOM 11755 O O . LEU A 1 19 ? 4.165 -8.328 -4.031 1.00 0.00 ? ? ? ? ? 19 LEU A O 6 ATOM 11756 C CB . LEU A 1 19 ? 3.143 -10.132 -1.683 1.00 0.00 ? ? ? ? ? 19 LEU A CB 6 ATOM 11757 C CG . LEU A 1 19 ? 1.727 -10.301 -1.128 1.00 0.00 ? ? ? ? ? 19 LEU A CG 6 ATOM 11758 C CD1 . LEU A 1 19 ? 0.685 -9.768 -2.114 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 6 ATOM 11759 C CD2 . LEU A 1 19 ? 1.459 -11.757 -0.743 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 6 ATOM 11760 H H . LEU A 1 19 ? 5.383 -10.627 -3.086 1.00 0.00 ? ? ? ? ? 19 LEU A H 6 ATOM 11761 H HA . LEU A 1 19 ? 2.508 -11.074 -3.479 1.00 0.00 ? ? ? ? ? 19 LEU A HA 6 ATOM 11762 H HB2 . LEU A 1 19 ? 3.809 -10.798 -1.134 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 6 ATOM 11763 H HB3 . LEU A 1 19 ? 3.472 -9.113 -1.480 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 6 ATOM 11764 H HG . LEU A 1 19 ? 1.643 -9.706 -0.219 1.00 0.00 ? ? ? ? ? 19 LEU A HG 6 ATOM 11765 H HD11 . LEU A 1 19 ? -0.313 -9.904 -1.696 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 6 ATOM 11766 H HD12 . LEU A 1 19 ? 0.863 -8.708 -2.292 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 6 ATOM 11767 H HD13 . LEU A 1 19 ? 0.763 -10.313 -3.055 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 6 ATOM 11768 H HD21 . LEU A 1 19 ? 2.345 -12.357 -0.952 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 6 ATOM 11769 H HD22 . LEU A 1 19 ? 1.225 -11.814 0.320 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 6 ATOM 11770 H HD23 . LEU A 1 19 ? 0.617 -12.137 -1.321 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 6 ATOM 11771 N N . HIS A 1 20 ? 2.150 -9.029 -4.779 1.00 0.00 ? ? ? ? ? 20 HIS A N 6 ATOM 11772 C CA . HIS A 1 20 ? 1.950 -7.884 -5.650 1.00 0.00 ? ? ? ? ? 20 HIS A CA 6 ATOM 11773 C C . HIS A 1 20 ? 1.477 -6.686 -4.823 1.00 0.00 ? ? ? ? ? 20 HIS A C 6 ATOM 11774 O O . HIS A 1 20 ? 0.477 -6.775 -4.113 1.00 0.00 ? ? ? ? ? 20 HIS A O 6 ATOM 11775 C CB . HIS A 1 20 ? 0.994 -8.230 -6.793 1.00 0.00 ? ? ? ? ? 20 HIS A CB 6 ATOM 11776 C CG . HIS A 1 20 ? 1.663 -8.890 -7.975 1.00 0.00 ? ? ? ? ? 20 HIS A CG 6 ATOM 11777 N ND1 . HIS A 1 20 ? 1.142 -8.838 -9.257 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 6 ATOM 11778 C CD2 . HIS A 1 20 ? 2.815 -9.615 -8.057 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 6 ATOM 11779 C CE1 . HIS A 1 20 ? 1.952 -9.506 -10.065 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 6 ATOM 11780 N NE2 . HIS A 1 20 ? 2.988 -9.987 -9.319 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 6 ATOM 11781 H H . HIS A 1 20 ? 1.407 -9.699 -4.785 1.00 0.00 ? ? ? ? ? 20 HIS A H 6 ATOM 11782 H HA . HIS A 1 20 ? 2.921 -7.651 -6.088 1.00 0.00 ? ? ? ? ? 20 HIS A HA 6 ATOM 11783 H HB2 . HIS A 1 20 ? 0.215 -8.891 -6.414 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 6 ATOM 11784 H HB3 . HIS A 1 20 ? 0.501 -7.318 -7.130 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 6 ATOM 11785 H HD1 . HIS A 1 20 ? 0.298 -8.375 -9.527 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 6 ATOM 11786 H HD2 . HIS A 1 20 ? 3.481 -9.849 -7.226 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 6 ATOM 11787 H HE1 . HIS A 1 20 ? 1.815 -9.646 -11.137 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 6 ATOM 11788 N N . ILE A 1 21 ? 2.218 -5.595 -4.944 1.00 0.00 ? ? ? ? ? 21 ILE A N 6 ATOM 11789 C CA . ILE A 1 21 ? 1.887 -4.381 -4.216 1.00 0.00 ? ? ? ? ? 21 ILE A CA 6 ATOM 11790 C C . ILE A 1 21 ? 1.052 -3.466 -5.113 1.00 0.00 ? ? ? ? ? 21 ILE A C 6 ATOM 11791 O O . ILE A 1 21 ? 1.308 -3.364 -6.312 1.00 0.00 ? ? ? ? ? 21 ILE A O 6 ATOM 11792 C CB . ILE A 1 21 ? 3.154 -3.720 -3.672 1.00 0.00 ? ? ? ? ? 21 ILE A CB 6 ATOM 11793 C CG1 . ILE A 1 21 ? 4.066 -4.750 -3.002 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 6 ATOM 11794 C CG2 . ILE A 1 21 ? 2.809 -2.563 -2.732 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 6 ATOM 11795 C CD1 . ILE A 1 21 ? 3.841 -4.780 -1.489 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 6 ATOM 11796 H H . ILE A 1 21 ? 3.030 -5.531 -5.524 1.00 0.00 ? ? ? ? ? 21 ILE A H 6 ATOM 11797 H HA . ILE A 1 21 ? 1.280 -4.671 -3.358 1.00 0.00 ? ? ? ? ? 21 ILE A HA 6 ATOM 11798 H HB . ILE A 1 21 ? 3.707 -3.299 -4.512 1.00 0.00 ? ? ? ? ? 21 ILE A HB 6 ATOM 11799 H HG12 . ILE A 1 21 ? 3.875 -5.738 -3.422 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 6 ATOM 11800 H HG13 . ILE A 1 21 ? 5.108 -4.510 -3.213 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 6 ATOM 11801 H HG21 . ILE A 1 21 ? 2.683 -1.649 -3.313 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 6 ATOM 11802 H HG22 . ILE A 1 21 ? 1.883 -2.788 -2.204 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 6 ATOM 11803 H HG23 . ILE A 1 21 ? 3.615 -2.428 -2.011 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 6 ATOM 11804 H HD11 . ILE A 1 21 ? 4.199 -5.728 -1.088 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 6 ATOM 11805 H HD12 . ILE A 1 21 ? 4.386 -3.959 -1.024 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 6 ATOM 11806 H HD13 . ILE A 1 21 ? 2.776 -4.675 -1.279 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 6 ATOM 11807 N N . SER A 1 22 ? 0.070 -2.822 -4.499 1.00 0.00 ? ? ? ? ? 22 SER A N 6 ATOM 11808 C CA . SER A 1 22 ? -0.804 -1.919 -5.227 1.00 0.00 ? ? ? ? ? 22 SER A CA 6 ATOM 11809 C C . SER A 1 22 ? -1.280 -0.795 -4.305 1.00 0.00 ? ? ? ? ? 22 SER A C 6 ATOM 11810 O O . SER A 1 22 ? -1.752 -1.052 -3.198 1.00 0.00 ? ? ? ? ? 22 SER A O 6 ATOM 11811 C CB . SER A 1 22 ? -2.002 -2.666 -5.815 1.00 0.00 ? ? ? ? ? 22 SER A CB 6 ATOM 11812 O OG . SER A 1 22 ? -2.484 -2.050 -7.006 1.00 0.00 ? ? ? ? ? 22 SER A OG 6 ATOM 11813 H H . SER A 1 22 ? -0.131 -2.911 -3.523 1.00 0.00 ? ? ? ? ? 22 SER A H 6 ATOM 11814 H HA . SER A 1 22 ? -0.194 -1.517 -6.036 1.00 0.00 ? ? ? ? ? 22 SER A HA 6 ATOM 11815 H HB2 . SER A 1 22 ? -1.717 -3.696 -6.029 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 6 ATOM 11816 H HB3 . SER A 1 22 ? -2.804 -2.704 -5.077 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 6 ATOM 11817 H HG . SER A 1 22 ? -1.723 -1.647 -7.514 1.00 0.00 ? ? ? ? ? 22 SER A HG 6 ATOM 11818 N N . PRO A 1 23 ? -1.135 0.461 -4.807 1.00 0.00 ? ? ? ? ? 23 PRO A N 6 ATOM 11819 C CA . PRO A 1 23 ? -0.566 0.679 -6.126 1.00 0.00 ? ? ? ? ? 23 PRO A CA 6 ATOM 11820 C C . PRO A 1 23 ? 0.950 0.473 -6.110 1.00 0.00 ? ? ? ? ? 23 PRO A C 6 ATOM 11821 O O . PRO A 1 23 ? 1.488 -0.133 -5.185 1.00 0.00 ? ? ? ? ? 23 PRO A O 6 ATOM 11822 C CB . PRO A 1 23 ? -0.970 2.095 -6.500 1.00 0.00 ? ? ? ? ? 23 PRO A CB 6 ATOM 11823 C CG . PRO A 1 23 ? -1.348 2.779 -5.195 1.00 0.00 ? ? ? ? ? 23 PRO A CG 6 ATOM 11824 C CD . PRO A 1 23 ? -1.508 1.702 -4.134 1.00 0.00 ? ? ? ? ? 23 PRO A CD 6 ATOM 11825 H HA . PRO A 1 23 ? -0.926 0.007 -6.774 1.00 0.00 ? ? ? ? ? 23 PRO A HA 6 ATOM 11826 H HB2 . PRO A 1 23 ? -0.150 2.619 -6.991 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 6 ATOM 11827 H HB3 . PRO A 1 23 ? -1.808 2.092 -7.196 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 6 ATOM 11828 H HG2 . PRO A 1 23 ? -0.579 3.493 -4.902 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 6 ATOM 11829 H HG3 . PRO A 1 23 ? -2.275 3.340 -5.313 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 6 ATOM 11830 H HD2 . PRO A 1 23 ? -0.866 1.895 -3.275 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 6 ATOM 11831 H HD3 . PRO A 1 23 ? -2.532 1.660 -3.764 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 6 ATOM 11832 N N . ALA A 1 24 ? 1.595 0.990 -7.145 1.00 0.00 ? ? ? ? ? 24 ALA A N 6 ATOM 11833 C CA . ALA A 1 24 ? 3.039 0.870 -7.262 1.00 0.00 ? ? ? ? ? 24 ALA A CA 6 ATOM 11834 C C . ALA A 1 24 ? 3.707 1.818 -6.264 1.00 0.00 ? ? ? ? ? 24 ALA A C 6 ATOM 11835 O O . ALA A 1 24 ? 3.919 1.458 -5.107 1.00 0.00 ? ? ? ? ? 24 ALA A O 6 ATOM 11836 C CB . ALA A 1 24 ? 3.460 1.153 -8.706 1.00 0.00 ? ? ? ? ? 24 ALA A CB 6 ATOM 11837 H H . ALA A 1 24 ? 1.150 1.481 -7.894 1.00 0.00 ? ? ? ? ? 24 ALA A H 6 ATOM 11838 H HA . ALA A 1 24 ? 3.308 -0.156 -7.012 1.00 0.00 ? ? ? ? ? 24 ALA A HA 6 ATOM 11839 H HB1 . ALA A 1 24 ? 4.384 1.731 -8.708 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 6 ATOM 11840 H HB2 . ALA A 1 24 ? 3.619 0.210 -9.228 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 6 ATOM 11841 H HB3 . ALA A 1 24 ? 2.676 1.719 -9.208 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 6 ATOM 11842 N N . GLU A 1 25 ? 4.020 3.011 -6.748 1.00 0.00 ? ? ? ? ? 25 GLU A N 6 ATOM 11843 C CA . GLU A 1 25 ? 4.660 4.014 -5.913 1.00 0.00 ? ? ? ? ? 25 GLU A CA 6 ATOM 11844 C C . GLU A 1 25 ? 3.909 5.343 -6.010 1.00 0.00 ? ? ? ? ? 25 GLU A C 6 ATOM 11845 O O . GLU A 1 25 ? 4.501 6.372 -6.332 1.00 0.00 ? ? ? ? ? 25 GLU A O 6 ATOM 11846 C CB . GLU A 1 25 ? 6.131 4.186 -6.293 1.00 0.00 ? ? ? ? ? 25 GLU A CB 6 ATOM 11847 C CG . GLU A 1 25 ? 6.316 4.129 -7.811 1.00 0.00 ? ? ? ? ? 25 GLU A CG 6 ATOM 11848 C CD . GLU A 1 25 ? 7.478 5.019 -8.256 1.00 0.00 ? ? ? ? ? 25 GLU A CD 6 ATOM 11849 O OE1 . GLU A 1 25 ? 7.248 5.835 -9.174 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 6 ATOM 11850 O OE2 . GLU A 1 25 ? 8.570 4.863 -7.667 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 6 ATOM 11851 H H . GLU A 1 25 ? 3.844 3.296 -7.690 1.00 0.00 ? ? ? ? ? 25 GLU A H 6 ATOM 11852 H HA . GLU A 1 25 ? 4.596 3.626 -4.896 1.00 0.00 ? ? ? ? ? 25 GLU A HA 6 ATOM 11853 H HB2 . GLU A 1 25 ? 6.499 5.139 -5.914 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 6 ATOM 11854 H HB3 . GLU A 1 25 ? 6.727 3.404 -5.821 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 6 ATOM 11855 H HG2 . GLU A 1 25 ? 6.502 3.100 -8.120 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 6 ATOM 11856 H HG3 . GLU A 1 25 ? 5.398 4.449 -8.304 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 6 ATOM 11857 N N . GLU A 1 26 ? 2.616 5.278 -5.726 1.00 0.00 ? ? ? ? ? 26 GLU A N 6 ATOM 11858 C CA . GLU A 1 26 ? 1.778 6.464 -5.777 1.00 0.00 ? ? ? ? ? 26 GLU A CA 6 ATOM 11859 C C . GLU A 1 26 ? 0.468 6.221 -5.026 1.00 0.00 ? ? ? ? ? 26 GLU A C 6 ATOM 11860 O O . GLU A 1 26 ? -0.428 5.550 -5.536 1.00 0.00 ? ? ? ? ? 26 GLU A O 6 ATOM 11861 C CB . GLU A 1 26 ? 1.512 6.885 -7.224 1.00 0.00 ? ? ? ? ? 26 GLU A CB 6 ATOM 11862 C CG . GLU A 1 26 ? 0.780 5.781 -7.990 1.00 0.00 ? ? ? ? ? 26 GLU A CG 6 ATOM 11863 C CD . GLU A 1 26 ? 1.184 5.777 -9.465 1.00 0.00 ? ? ? ? ? 26 GLU A CD 6 ATOM 11864 O OE1 . GLU A 1 26 ? 2.254 5.202 -9.759 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 6 ATOM 11865 O OE2 . GLU A 1 26 ? 0.413 6.350 -10.266 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 6 ATOM 11866 H H . GLU A 1 26 ? 2.142 4.437 -5.465 1.00 0.00 ? ? ? ? ? 26 GLU A H 6 ATOM 11867 H HA . GLU A 1 26 ? 2.351 7.246 -5.278 1.00 0.00 ? ? ? ? ? 26 GLU A HA 6 ATOM 11868 H HB2 . GLU A 1 26 ? 0.917 7.798 -7.237 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 6 ATOM 11869 H HB3 . GLU A 1 26 ? 2.455 7.113 -7.720 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 6 ATOM 11870 H HG2 . GLU A 1 26 ? 1.006 4.813 -7.544 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 6 ATOM 11871 H HG3 . GLU A 1 26 ? -0.297 5.927 -7.904 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 6 ATOM 11872 N N . LEU A 1 27 ? 0.397 6.781 -3.827 1.00 0.00 ? ? ? ? ? 27 LEU A N 6 ATOM 11873 C CA . LEU A 1 27 ? -0.789 6.633 -3.001 1.00 0.00 ? ? ? ? ? 27 LEU A CA 6 ATOM 11874 C C . LEU A 1 27 ? -1.673 7.872 -3.159 1.00 0.00 ? ? ? ? ? 27 LEU A C 6 ATOM 11875 O O . LEU A 1 27 ? -1.179 8.999 -3.136 1.00 0.00 ? ? ? ? ? 27 LEU A O 6 ATOM 11876 C CB . LEU A 1 27 ? -0.399 6.337 -1.552 1.00 0.00 ? ? ? ? ? 27 LEU A CB 6 ATOM 11877 C CG . LEU A 1 27 ? -0.023 4.887 -1.242 1.00 0.00 ? ? ? ? ? 27 LEU A CG 6 ATOM 11878 C CD1 . LEU A 1 27 ? 0.677 4.780 0.115 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 6 ATOM 11879 C CD2 . LEU A 1 27 ? -1.246 3.972 -1.329 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 6 ATOM 11880 H H . LEU A 1 27 ? 1.130 7.326 -3.420 1.00 0.00 ? ? ? ? ? 27 LEU A H 6 ATOM 11881 H HA . LEU A 1 27 ? -1.339 5.767 -3.371 1.00 0.00 ? ? ? ? ? 27 LEU A HA 6 ATOM 11882 H HB2 . LEU A 1 27 ? 0.443 6.975 -1.285 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 6 ATOM 11883 H HB3 . LEU A 1 27 ? -1.231 6.621 -0.907 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 6 ATOM 11884 H HG . LEU A 1 27 ? 0.686 4.549 -1.997 1.00 0.00 ? ? ? ? ? 27 LEU A HG 6 ATOM 11885 H HD11 . LEU A 1 27 ? 0.102 5.324 0.864 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 6 ATOM 11886 H HD12 . LEU A 1 27 ? 0.750 3.731 0.404 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 6 ATOM 11887 H HD13 . LEU A 1 27 ? 1.676 5.208 0.043 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 6 ATOM 11888 H HD21 . LEU A 1 27 ? -1.848 4.083 -0.427 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 6 ATOM 11889 H HD22 . LEU A 1 27 ? -1.842 4.245 -2.200 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 6 ATOM 11890 H HD23 . LEU A 1 27 ? -0.920 2.936 -1.422 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 6 ATOM 11891 N N . TYR A 1 28 ? -2.964 7.622 -3.317 1.00 0.00 ? ? ? ? ? 28 TYR A N 6 ATOM 11892 C CA . TYR A 1 28 ? -3.921 8.704 -3.479 1.00 0.00 ? ? ? ? ? 28 TYR A CA 6 ATOM 11893 C C . TYR A 1 28 ? -4.807 8.842 -2.240 1.00 0.00 ? ? ? ? ? 28 TYR A C 6 ATOM 11894 O O . TYR A 1 28 ? -5.657 7.991 -1.981 1.00 0.00 ? ? ? ? ? 28 TYR A O 6 ATOM 11895 C CB . TYR A 1 28 ? -4.795 8.318 -4.675 1.00 0.00 ? ? ? ? ? 28 TYR A CB 6 ATOM 11896 C CG . TYR A 1 28 ? -4.003 7.877 -5.907 1.00 0.00 ? ? ? ? ? 28 TYR A CG 6 ATOM 11897 C CD1 . TYR A 1 28 ? -3.883 8.723 -6.991 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 6 ATOM 11898 C CD2 . TYR A 1 28 ? -3.408 6.632 -5.935 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 6 ATOM 11899 C CE1 . TYR A 1 28 ? -3.138 8.308 -8.150 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 6 ATOM 11900 C CE2 . TYR A 1 28 ? -2.662 6.216 -7.095 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 6 ATOM 11901 C CZ . TYR A 1 28 ? -2.564 7.074 -8.145 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 6 ATOM 11902 O OH . TYR A 1 28 ? -1.860 6.682 -9.241 1.00 0.00 ? ? ? ? ? 28 TYR A OH 6 ATOM 11903 H H . TYR A 1 28 ? -3.358 6.703 -3.336 1.00 0.00 ? ? ? ? ? 28 TYR A H 6 ATOM 11904 H HA . TYR A 1 28 ? -3.363 9.629 -3.623 1.00 0.00 ? ? ? ? ? 28 TYR A HA 6 ATOM 11905 H HB2 . TYR A 1 28 ? -5.464 7.511 -4.378 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 6 ATOM 11906 H HB3 . TYR A 1 28 ? -5.421 9.169 -4.944 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 6 ATOM 11907 H HD1 . TYR A 1 28 ? -4.353 9.707 -6.968 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 6 ATOM 11908 H HD2 . TYR A 1 28 ? -3.502 5.963 -5.080 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 6 ATOM 11909 H HE1 . TYR A 1 28 ? -3.035 8.966 -9.013 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 6 ATOM 11910 H HE2 . TYR A 1 28 ? -2.188 5.235 -7.130 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 6 ATOM 11911 H HH . TYR A 1 28 ? -2.167 7.190 -10.045 1.00 0.00 ? ? ? ? ? 28 TYR A HH 6 ATOM 11912 N N . PHE A 1 29 ? -4.578 9.921 -1.505 1.00 0.00 ? ? ? ? ? 29 PHE A N 6 ATOM 11913 C CA . PHE A 1 29 ? -5.345 10.182 -0.299 1.00 0.00 ? ? ? ? ? 29 PHE A CA 6 ATOM 11914 C C . PHE A 1 29 ? -6.408 11.254 -0.546 1.00 0.00 ? ? ? ? ? 29 PHE A C 6 ATOM 11915 O O . PHE A 1 29 ? -6.194 12.427 -0.243 1.00 0.00 ? ? ? ? ? 29 PHE A O 6 ATOM 11916 C CB . PHE A 1 29 ? -4.360 10.690 0.756 1.00 0.00 ? ? ? ? ? 29 PHE A CB 6 ATOM 11917 C CG . PHE A 1 29 ? -3.393 9.622 1.270 1.00 0.00 ? ? ? ? ? 29 PHE A CG 6 ATOM 11918 C CD1 . PHE A 1 29 ? -2.246 9.359 0.588 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 6 ATOM 11919 C CD2 . PHE A 1 29 ? -3.680 8.935 2.408 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 6 ATOM 11920 C CE1 . PHE A 1 29 ? -1.348 8.367 1.065 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 6 ATOM 11921 C CE2 . PHE A 1 29 ? -2.783 7.944 2.885 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 6 ATOM 11922 C CZ . PHE A 1 29 ? -1.635 7.681 2.204 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 6 ATOM 11923 H H . PHE A 1 29 ? -3.885 10.608 -1.722 1.00 0.00 ? ? ? ? ? 29 PHE A H 6 ATOM 11924 H HA . PHE A 1 29 ? -5.832 9.248 -0.017 1.00 0.00 ? ? ? ? ? 29 PHE A HA 6 ATOM 11925 H HB2 . PHE A 1 29 ? -3.785 11.514 0.334 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 6 ATOM 11926 H HB3 . PHE A 1 29 ? -4.922 11.092 1.599 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 6 ATOM 11927 H HD1 . PHE A 1 29 ? -2.016 9.909 -0.324 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 6 ATOM 11928 H HD2 . PHE A 1 29 ? -4.600 9.146 2.955 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 6 ATOM 11929 H HE1 . PHE A 1 29 ? -0.429 8.156 0.519 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 6 ATOM 11930 H HE2 . PHE A 1 29 ? -3.013 7.394 3.798 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 6 ATOM 11931 H HZ . PHE A 1 29 ? -0.946 6.920 2.570 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 6 ATOM 11932 N N . GLY A 1 30 ? -7.531 10.814 -1.094 1.00 0.00 ? ? ? ? ? 30 GLY A N 6 ATOM 11933 C CA . GLY A 1 30 ? -8.628 11.721 -1.385 1.00 0.00 ? ? ? ? ? 30 GLY A CA 6 ATOM 11934 C C . GLY A 1 30 ? -9.088 11.577 -2.837 1.00 0.00 ? ? ? ? ? 30 GLY A C 6 ATOM 11935 O O . GLY A 1 30 ? -9.148 12.561 -3.574 1.00 0.00 ? ? ? ? ? 30 GLY A O 6 ATOM 11936 H H . GLY A 1 30 ? -7.697 9.858 -1.337 1.00 0.00 ? ? ? ? ? 30 GLY A H 6 ATOM 11937 H HA2 . GLY A 1 30 ? -9.462 11.517 -0.714 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 6 ATOM 11938 H HA3 . GLY A 1 30 ? -8.314 12.748 -1.200 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 6 ATOM 11939 N N . SER A 1 31 ? -9.401 10.344 -3.205 1.00 0.00 ? ? ? ? ? 31 SER A N 6 ATOM 11940 C CA . SER A 1 31 ? -9.854 10.058 -4.556 1.00 0.00 ? ? ? ? ? 31 SER A CA 6 ATOM 11941 C C . SER A 1 31 ? -11.254 9.442 -4.519 1.00 0.00 ? ? ? ? ? 31 SER A C 6 ATOM 11942 O O . SER A 1 31 ? -11.554 8.625 -3.650 1.00 0.00 ? ? ? ? ? 31 SER A O 6 ATOM 11943 C CB . SER A 1 31 ? -8.882 9.123 -5.277 1.00 0.00 ? ? ? ? ? 31 SER A CB 6 ATOM 11944 O OG . SER A 1 31 ? -9.096 9.112 -6.686 1.00 0.00 ? ? ? ? ? 31 SER A OG 6 ATOM 11945 H H . SER A 1 31 ? -9.349 9.549 -2.600 1.00 0.00 ? ? ? ? ? 31 SER A H 6 ATOM 11946 H HA . SER A 1 31 ? -9.874 11.022 -5.064 1.00 0.00 ? ? ? ? ? 31 SER A HA 6 ATOM 11947 H HB2 . SER A 1 31 ? -7.858 9.433 -5.068 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 6 ATOM 11948 H HB3 . SER A 1 31 ? -8.994 8.111 -4.886 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 6 ATOM 11949 H HG . SER A 1 31 ? -9.888 8.544 -6.907 1.00 0.00 ? ? ? ? ? 31 SER A HG 6 ATOM 11950 N N . ILE A 1 32 ? -12.074 9.857 -5.474 1.00 0.00 ? ? ? ? ? 32 ILE A N 6 ATOM 11951 C CA . ILE A 1 32 ? -13.435 9.357 -5.561 1.00 0.00 ? ? ? ? ? 32 ILE A CA 6 ATOM 11952 C C . ILE A 1 32 ? -13.434 7.844 -5.329 1.00 0.00 ? ? ? ? ? 32 ILE A C 6 ATOM 11953 O O . ILE A 1 32 ? -12.474 7.160 -5.680 1.00 0.00 ? ? ? ? ? 32 ILE A O 6 ATOM 11954 C CB . ILE A 1 32 ? -14.075 9.774 -6.887 1.00 0.00 ? ? ? ? ? 32 ILE A CB 6 ATOM 11955 C CG1 . ILE A 1 32 ? -13.947 11.283 -7.106 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 6 ATOM 11956 C CG2 . ILE A 1 32 ? -15.530 9.306 -6.964 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 6 ATOM 11957 C CD1 . ILE A 1 32 ? -14.300 12.055 -5.833 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 6 ATOM 11958 H H . ILE A 1 32 ? -11.822 10.522 -6.177 1.00 0.00 ? ? ? ? ? 32 ILE A H 6 ATOM 11959 H HA . ILE A 1 32 ? -14.009 9.828 -4.763 1.00 0.00 ? ? ? ? ? 32 ILE A HA 6 ATOM 11960 H HB . ILE A 1 32 ? -13.535 9.283 -7.696 1.00 0.00 ? ? ? ? ? 32 ILE A HB 6 ATOM 11961 H HG12 . ILE A 1 32 ? -12.928 11.524 -7.411 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 6 ATOM 11962 H HG13 . ILE A 1 32 ? -14.604 11.593 -7.919 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 6 ATOM 11963 H HG21 . ILE A 1 32 ? -15.589 8.403 -7.573 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 6 ATOM 11964 H HG22 . ILE A 1 32 ? -15.897 9.092 -5.961 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 6 ATOM 11965 H HG23 . ILE A 1 32 ? -16.140 10.088 -7.415 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 6 ATOM 11966 H HD11 . ILE A 1 32 ? -13.418 12.131 -5.198 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 6 ATOM 11967 H HD12 . ILE A 1 32 ? -14.644 13.054 -6.099 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 6 ATOM 11968 H HD13 . ILE A 1 32 ? -15.090 11.529 -5.297 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 6 ATOM 11969 N N . GLU A 1 33 ? -14.519 7.367 -4.738 1.00 0.00 ? ? ? ? ? 33 GLU A N 6 ATOM 11970 C CA . GLU A 1 33 ? -14.655 5.949 -4.454 1.00 0.00 ? ? ? ? ? 33 GLU A CA 6 ATOM 11971 C C . GLU A 1 33 ? -13.984 5.607 -3.122 1.00 0.00 ? ? ? ? ? 33 GLU A C 6 ATOM 11972 O O . GLU A 1 33 ? -14.561 4.902 -2.296 1.00 0.00 ? ? ? ? ? 33 GLU A O 6 ATOM 11973 C CB . GLU A 1 33 ? -14.078 5.105 -5.592 1.00 0.00 ? ? ? ? ? 33 GLU A CB 6 ATOM 11974 C CG . GLU A 1 33 ? -14.393 5.729 -6.953 1.00 0.00 ? ? ? ? ? 33 GLU A CG 6 ATOM 11975 C CD . GLU A 1 33 ? -14.849 4.664 -7.952 1.00 0.00 ? ? ? ? ? 33 GLU A CD 6 ATOM 11976 O OE1 . GLU A 1 33 ? -15.928 4.872 -8.549 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 6 ATOM 11977 O OE2 . GLU A 1 33 ? -14.110 3.667 -8.096 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 6 ATOM 11978 H H . GLU A 1 33 ? -15.296 7.931 -4.455 1.00 0.00 ? ? ? ? ? 33 GLU A H 6 ATOM 11979 H HA . GLU A 1 33 ? -15.728 5.769 -4.385 1.00 0.00 ? ? ? ? ? 33 GLU A HA 6 ATOM 11980 H HB2 . GLU A 1 33 ? -12.998 5.014 -5.470 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 6 ATOM 11981 H HB3 . GLU A 1 33 ? -14.489 4.096 -5.546 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 6 ATOM 11982 H HG2 . GLU A 1 33 ? -15.170 6.484 -6.839 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 6 ATOM 11983 H HG3 . GLU A 1 33 ? -13.508 6.238 -7.337 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 6 ATOM 11984 N N . SER A 1 34 ? -12.775 6.123 -2.956 1.00 0.00 ? ? ? ? ? 34 SER A N 6 ATOM 11985 C CA . SER A 1 34 ? -12.019 5.881 -1.739 1.00 0.00 ? ? ? ? ? 34 SER A CA 6 ATOM 11986 C C . SER A 1 34 ? -12.631 6.669 -0.578 1.00 0.00 ? ? ? ? ? 34 SER A C 6 ATOM 11987 O O . SER A 1 34 ? -12.365 6.373 0.586 1.00 0.00 ? ? ? ? ? 34 SER A O 6 ATOM 11988 C CB . SER A 1 34 ? -10.548 6.259 -1.920 1.00 0.00 ? ? ? ? ? 34 SER A CB 6 ATOM 11989 O OG . SER A 1 34 ? -9.694 5.119 -1.872 1.00 0.00 ? ? ? ? ? 34 SER A OG 6 ATOM 11990 H H . SER A 1 34 ? -12.313 6.695 -3.634 1.00 0.00 ? ? ? ? ? 34 SER A H 6 ATOM 11991 H HA . SER A 1 34 ? -12.099 4.809 -1.558 1.00 0.00 ? ? ? ? ? 34 SER A HA 6 ATOM 11992 H HB2 . SER A 1 34 ? -10.419 6.768 -2.875 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 6 ATOM 11993 H HB3 . SER A 1 34 ? -10.256 6.964 -1.141 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 6 ATOM 11994 H HG . SER A 1 34 ? -9.282 5.038 -0.965 1.00 0.00 ? ? ? ? ? 34 SER A HG 6 ATOM 11995 N N . GLY A 1 35 ? -13.438 7.657 -0.936 1.00 0.00 ? ? ? ? ? 35 GLY A N 6 ATOM 11996 C CA . GLY A 1 35 ? -14.089 8.489 0.061 1.00 0.00 ? ? ? ? ? 35 GLY A CA 6 ATOM 11997 C C . GLY A 1 35 ? -13.110 9.507 0.650 1.00 0.00 ? ? ? ? ? 35 GLY A C 6 ATOM 11998 O O . GLY A 1 35 ? -12.524 10.305 -0.081 1.00 0.00 ? ? ? ? ? 35 GLY A O 6 ATOM 11999 H H . GLY A 1 35 ? -13.648 7.891 -1.885 1.00 0.00 ? ? ? ? ? 35 GLY A H 6 ATOM 12000 H HA2 . GLY A 1 35 ? -14.933 9.011 -0.390 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 6 ATOM 12001 H HA3 . GLY A 1 35 ? -14.490 7.863 0.858 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 6 ATOM 12002 N N . GLU A 1 36 ? -12.962 9.447 1.965 1.00 0.00 ? ? ? ? ? 36 GLU A N 6 ATOM 12003 C CA . GLU A 1 36 ? -12.064 10.354 2.660 1.00 0.00 ? ? ? ? ? 36 GLU A CA 6 ATOM 12004 C C . GLU A 1 36 ? -10.683 10.339 2.003 1.00 0.00 ? ? ? ? ? 36 GLU A C 6 ATOM 12005 O O . GLU A 1 36 ? -10.477 9.662 0.997 1.00 0.00 ? ? ? ? ? 36 GLU A O 6 ATOM 12006 C CB . GLU A 1 36 ? -11.969 9.999 4.145 1.00 0.00 ? ? ? ? ? 36 GLU A CB 6 ATOM 12007 C CG . GLU A 1 36 ? -11.334 8.621 4.340 1.00 0.00 ? ? ? ? ? 36 GLU A CG 6 ATOM 12008 C CD . GLU A 1 36 ? -11.921 7.915 5.565 1.00 0.00 ? ? ? ? ? 36 GLU A CD 6 ATOM 12009 O OE1 . GLU A 1 36 ? -13.157 7.728 5.573 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 6 ATOM 12010 O OE2 . GLU A 1 36 ? -11.120 7.579 6.464 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 6 ATOM 12011 H H . GLU A 1 36 ? -13.442 8.795 2.552 1.00 0.00 ? ? ? ? ? 36 GLU A H 6 ATOM 12012 H HA . GLU A 1 36 ? -12.513 11.341 2.557 1.00 0.00 ? ? ? ? ? 36 GLU A HA 6 ATOM 12013 H HB2 . GLU A 1 36 ? -11.377 10.752 4.665 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 6 ATOM 12014 H HB3 . GLU A 1 36 ? -12.963 10.012 4.591 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 6 ATOM 12015 H HG2 . GLU A 1 36 ? -11.499 8.011 3.451 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 6 ATOM 12016 H HG3 . GLU A 1 36 ? -10.256 8.726 4.459 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 6 ATOM 12017 N N . LYS A 1 37 ? -9.772 11.095 2.598 1.00 0.00 ? ? ? ? ? 37 LYS A N 6 ATOM 12018 C CA . LYS A 1 37 ? -8.415 11.178 2.083 1.00 0.00 ? ? ? ? ? 37 LYS A CA 6 ATOM 12019 C C . LYS A 1 37 ? -7.602 9.994 2.608 1.00 0.00 ? ? ? ? ? 37 LYS A C 6 ATOM 12020 O O . LYS A 1 37 ? -6.521 10.177 3.167 1.00 0.00 ? ? ? ? ? 37 LYS A O 6 ATOM 12021 C CB . LYS A 1 37 ? -7.800 12.540 2.411 1.00 0.00 ? ? ? ? ? 37 LYS A CB 6 ATOM 12022 C CG . LYS A 1 37 ? -8.662 13.678 1.859 1.00 0.00 ? ? ? ? ? 37 LYS A CG 6 ATOM 12023 C CD . LYS A 1 37 ? -7.836 14.952 1.676 1.00 0.00 ? ? ? ? ? 37 LYS A CD 6 ATOM 12024 C CE . LYS A 1 37 ? -8.257 15.702 0.410 1.00 0.00 ? ? ? ? ? 37 LYS A CE 6 ATOM 12025 N NZ . LYS A 1 37 ? -7.096 15.898 -0.487 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 6 ATOM 12026 H H . LYS A 1 37 ? -9.947 11.643 3.416 1.00 0.00 ? ? ? ? ? 37 LYS A H 6 ATOM 12027 H HA . LYS A 1 37 ? -8.473 11.103 0.997 1.00 0.00 ? ? ? ? ? 37 LYS A HA 6 ATOM 12028 H HB2 . LYS A 1 37 ? -7.698 12.647 3.491 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 6 ATOM 12029 H HB3 . LYS A 1 37 ? -6.797 12.601 1.989 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 6 ATOM 12030 H HG2 . LYS A 1 37 ? -9.095 13.381 0.904 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 6 ATOM 12031 H HG3 . LYS A 1 37 ? -9.492 13.872 2.539 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 6 ATOM 12032 H HD2 . LYS A 1 37 ? -7.960 15.599 2.544 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 6 ATOM 12033 H HD3 . LYS A 1 37 ? -6.777 14.698 1.617 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 6 ATOM 12034 H HE2 . LYS A 1 37 ? -9.035 15.142 -0.109 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 6 ATOM 12035 H HE3 . LYS A 1 37 ? -8.684 16.668 0.678 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 6 ATOM 12036 H HZ1 . LYS A 1 37 ? -7.419 16.065 -1.418 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 6 ATOM 12037 H HZ2 . LYS A 1 37 ? -6.562 16.683 -0.173 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 6 ATOM 12038 H HZ3 . LYS A 1 37 ? -6.523 15.078 -0.474 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 6 ATOM 12039 N N . LYS A 1 38 ? -8.152 8.805 2.411 1.00 0.00 ? ? ? ? ? 38 LYS A N 6 ATOM 12040 C CA . LYS A 1 38 ? -7.491 7.590 2.858 1.00 0.00 ? ? ? ? ? 38 LYS A CA 6 ATOM 12041 C C . LYS A 1 38 ? -7.205 6.697 1.649 1.00 0.00 ? ? ? ? ? 38 LYS A C 6 ATOM 12042 O O . LYS A 1 38 ? -7.983 6.666 0.697 1.00 0.00 ? ? ? ? ? 38 LYS A O 6 ATOM 12043 C CB . LYS A 1 38 ? -8.314 6.903 3.950 1.00 0.00 ? ? ? ? ? 38 LYS A CB 6 ATOM 12044 C CG . LYS A 1 38 ? -7.911 5.434 4.097 1.00 0.00 ? ? ? ? ? 38 LYS A CG 6 ATOM 12045 C CD . LYS A 1 38 ? -8.849 4.526 3.299 1.00 0.00 ? ? ? ? ? 38 LYS A CD 6 ATOM 12046 C CE . LYS A 1 38 ? -10.063 4.120 4.137 1.00 0.00 ? ? ? ? ? 38 LYS A CE 6 ATOM 12047 N NZ . LYS A 1 38 ? -11.301 4.203 3.330 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 6 ATOM 12048 H H . LYS A 1 38 ? -9.032 8.664 1.956 1.00 0.00 ? ? ? ? ? 38 LYS A H 6 ATOM 12049 H HA . LYS A 1 38 ? -6.541 7.881 3.305 1.00 0.00 ? ? ? ? ? 38 LYS A HA 6 ATOM 12050 H HB2 . LYS A 1 38 ? -8.170 7.420 4.898 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 6 ATOM 12051 H HB3 . LYS A 1 38 ? -9.374 6.971 3.708 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 6 ATOM 12052 H HG2 . LYS A 1 38 ? -6.886 5.298 3.751 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 6 ATOM 12053 H HG3 . LYS A 1 38 ? -7.933 5.151 5.149 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 6 ATOM 12054 H HD2 . LYS A 1 38 ? -9.181 5.042 2.398 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 6 ATOM 12055 H HD3 . LYS A 1 38 ? -8.311 3.635 2.976 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 6 ATOM 12056 H HE2 . LYS A 1 38 ? -9.932 3.104 4.509 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 6 ATOM 12057 H HE3 . LYS A 1 38 ? -10.145 4.770 5.008 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 6 ATOM 12058 H HZ1 . LYS A 1 38 ? -12.052 3.767 3.826 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 6 ATOM 12059 H HZ2 . LYS A 1 38 ? -11.525 5.163 3.162 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 6 ATOM 12060 H HZ3 . LYS A 1 38 ? -11.162 3.736 2.457 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 6 ATOM 12061 N N . THR A 1 39 ? -6.086 5.991 1.728 1.00 0.00 ? ? ? ? ? 39 THR A N 6 ATOM 12062 C CA . THR A 1 39 ? -5.687 5.099 0.652 1.00 0.00 ? ? ? ? ? 39 THR A CA 6 ATOM 12063 C C . THR A 1 39 ? -5.836 3.640 1.087 1.00 0.00 ? ? ? ? ? 39 THR A C 6 ATOM 12064 O O . THR A 1 39 ? -5.863 3.343 2.280 1.00 0.00 ? ? ? ? ? 39 THR A O 6 ATOM 12065 C CB . THR A 1 39 ? -4.262 5.467 0.236 1.00 0.00 ? ? ? ? ? 39 THR A CB 6 ATOM 12066 O OG1 . THR A 1 39 ? -3.958 4.550 -0.811 1.00 0.00 ? ? ? ? ? 39 THR A OG1 6 ATOM 12067 C CG2 . THR A 1 39 ? -3.233 5.146 1.323 1.00 0.00 ? ? ? ? ? 39 THR A CG2 6 ATOM 12068 H H . THR A 1 39 ? -5.459 6.021 2.506 1.00 0.00 ? ? ? ? ? 39 THR A H 6 ATOM 12069 H HA . THR A 1 39 ? -6.363 5.252 -0.190 1.00 0.00 ? ? ? ? ? 39 THR A HA 6 ATOM 12070 H HB . THR A 1 39 ? -4.201 6.514 -0.060 1.00 0.00 ? ? ? ? ? 39 THR A HB 6 ATOM 12071 H HG1 . THR A 1 39 ? -3.591 5.042 -1.601 1.00 0.00 ? ? ? ? ? 39 THR A HG1 6 ATOM 12072 H HG21 . THR A 1 39 ? -3.158 4.066 1.444 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 6 ATOM 12073 H HG22 . THR A 1 39 ? -2.263 5.549 1.035 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 6 ATOM 12074 H HG23 . THR A 1 39 ? -3.548 5.596 2.265 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 6 ATOM 12075 N N . LEU A 1 40 ? -5.928 2.766 0.095 1.00 0.00 ? ? ? ? ? 40 LEU A N 6 ATOM 12076 C CA . LEU A 1 40 ? -6.073 1.345 0.360 1.00 0.00 ? ? ? ? ? 40 LEU A CA 6 ATOM 12077 C C . LEU A 1 40 ? -5.081 0.565 -0.506 1.00 0.00 ? ? ? ? ? 40 LEU A C 6 ATOM 12078 O O . LEU A 1 40 ? -5.166 0.594 -1.733 1.00 0.00 ? ? ? ? ? 40 LEU A O 6 ATOM 12079 C CB . LEU A 1 40 ? -7.528 0.910 0.171 1.00 0.00 ? ? ? ? ? 40 LEU A CB 6 ATOM 12080 C CG . LEU A 1 40 ? -7.872 -0.504 0.642 1.00 0.00 ? ? ? ? ? 40 LEU A CG 6 ATOM 12081 C CD1 . LEU A 1 40 ? -6.902 -0.970 1.730 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 6 ATOM 12082 C CD2 . LEU A 1 40 ? -9.330 -0.590 1.099 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 6 ATOM 12083 H H . LEU A 1 40 ? -5.905 3.016 -0.874 1.00 0.00 ? ? ? ? ? 40 LEU A H 6 ATOM 12084 H HA . LEU A 1 40 ? -5.821 1.181 1.407 1.00 0.00 ? ? ? ? ? 40 LEU A HA 6 ATOM 12085 H HB2 . LEU A 1 40 ? -8.169 1.615 0.701 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 6 ATOM 12086 H HB3 . LEU A 1 40 ? -7.775 0.989 -0.888 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 6 ATOM 12087 H HG . LEU A 1 40 ? -7.759 -1.183 -0.203 1.00 0.00 ? ? ? ? ? 40 LEU A HG 6 ATOM 12088 H HD11 . LEU A 1 40 ? -5.889 -0.992 1.328 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 6 ATOM 12089 H HD12 . LEU A 1 40 ? -6.944 -0.282 2.574 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 6 ATOM 12090 H HD13 . LEU A 1 40 ? -7.183 -1.970 2.063 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 6 ATOM 12091 H HD21 . LEU A 1 40 ? -9.571 -1.623 1.351 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 6 ATOM 12092 H HD22 . LEU A 1 40 ? -9.474 0.041 1.976 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 6 ATOM 12093 H HD23 . LEU A 1 40 ? -9.983 -0.250 0.295 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 6 ATOM 12094 N N . ILE A 1 41 ? -4.163 -0.112 0.167 1.00 0.00 ? ? ? ? ? 41 ILE A N 6 ATOM 12095 C CA . ILE A 1 41 ? -3.156 -0.898 -0.525 1.00 0.00 ? ? ? ? ? 41 ILE A CA 6 ATOM 12096 C C . ILE A 1 41 ? -3.676 -2.323 -0.726 1.00 0.00 ? ? ? ? ? 41 ILE A C 6 ATOM 12097 O O . ILE A 1 41 ? -4.305 -2.890 0.166 1.00 0.00 ? ? ? ? ? 41 ILE A O 6 ATOM 12098 C CB . ILE A 1 41 ? -1.820 -0.831 0.217 1.00 0.00 ? ? ? ? ? 41 ILE A CB 6 ATOM 12099 C CG1 . ILE A 1 41 ? -1.334 0.615 0.342 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 6 ATOM 12100 C CG2 . ILE A 1 41 ? -0.776 -1.730 -0.448 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 6 ATOM 12101 C CD1 . ILE A 1 41 ? -0.161 0.717 1.319 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 6 ATOM 12102 H H . ILE A 1 41 ? -4.100 -0.130 1.165 1.00 0.00 ? ? ? ? ? 41 ILE A H 6 ATOM 12103 H HA . ILE A 1 41 ? -3.004 -0.444 -1.504 1.00 0.00 ? ? ? ? ? 41 ILE A HA 6 ATOM 12104 H HB . ILE A 1 41 ? -1.971 -1.207 1.229 1.00 0.00 ? ? ? ? ? 41 ILE A HB 6 ATOM 12105 H HG12 . ILE A 1 41 ? -1.030 0.986 -0.637 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 6 ATOM 12106 H HG13 . ILE A 1 41 ? -2.152 1.249 0.683 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 6 ATOM 12107 H HG21 . ILE A 1 41 ? -0.324 -1.203 -1.288 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 6 ATOM 12108 H HG22 . ILE A 1 41 ? -0.004 -1.989 0.276 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 6 ATOM 12109 H HG23 . ILE A 1 41 ? -1.257 -2.640 -0.807 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 6 ATOM 12110 H HD11 . ILE A 1 41 ? 0.728 1.052 0.785 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 6 ATOM 12111 H HD12 . ILE A 1 41 ? -0.404 1.432 2.105 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 6 ATOM 12112 H HD13 . ILE A 1 41 ? 0.029 -0.260 1.763 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 6 ATOM 12113 N N . VAL A 1 42 ? -3.395 -2.861 -1.904 1.00 0.00 ? ? ? ? ? 42 VAL A N 6 ATOM 12114 C CA . VAL A 1 42 ? -3.826 -4.208 -2.233 1.00 0.00 ? ? ? ? ? 42 VAL A CA 6 ATOM 12115 C C . VAL A 1 42 ? -2.599 -5.106 -2.402 1.00 0.00 ? ? ? ? ? 42 VAL A C 6 ATOM 12116 O O . VAL A 1 42 ? -1.642 -4.733 -3.080 1.00 0.00 ? ? ? ? ? 42 VAL A O 6 ATOM 12117 C CB . VAL A 1 42 ? -4.723 -4.182 -3.473 1.00 0.00 ? ? ? ? ? 42 VAL A CB 6 ATOM 12118 C CG1 . VAL A 1 42 ? -5.622 -5.419 -3.526 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 6 ATOM 12119 C CG2 . VAL A 1 42 ? -5.554 -2.898 -3.522 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 6 ATOM 12120 H H . VAL A 1 42 ? -2.883 -2.393 -2.624 1.00 0.00 ? ? ? ? ? 42 VAL A H 6 ATOM 12121 H HA . VAL A 1 42 ? -4.419 -4.578 -1.396 1.00 0.00 ? ? ? ? ? 42 VAL A HA 6 ATOM 12122 H HB . VAL A 1 42 ? -4.079 -4.198 -4.352 1.00 0.00 ? ? ? ? ? 42 VAL A HB 6 ATOM 12123 H HG11 . VAL A 1 42 ? -6.494 -5.209 -4.145 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 6 ATOM 12124 H HG12 . VAL A 1 42 ? -5.066 -6.254 -3.953 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 6 ATOM 12125 H HG13 . VAL A 1 42 ? -5.946 -5.676 -2.517 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 6 ATOM 12126 H HG21 . VAL A 1 42 ? -5.990 -2.711 -2.541 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 6 ATOM 12127 H HG22 . VAL A 1 42 ? -4.913 -2.061 -3.800 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 6 ATOM 12128 H HG23 . VAL A 1 42 ? -6.349 -3.008 -4.259 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 6 ATOM 12129 N N . LEU A 1 43 ? -2.666 -6.271 -1.775 1.00 0.00 ? ? ? ? ? 43 LEU A N 6 ATOM 12130 C CA . LEU A 1 43 ? -1.572 -7.224 -1.847 1.00 0.00 ? ? ? ? ? 43 LEU A CA 6 ATOM 12131 C C . LEU A 1 43 ? -2.057 -8.499 -2.539 1.00 0.00 ? ? ? ? ? 43 LEU A C 6 ATOM 12132 O O . LEU A 1 43 ? -2.735 -9.323 -1.927 1.00 0.00 ? ? ? ? ? 43 LEU A O 6 ATOM 12133 C CB . LEU A 1 43 ? -0.979 -7.466 -0.458 1.00 0.00 ? ? ? ? ? 43 LEU A CB 6 ATOM 12134 C CG . LEU A 1 43 ? -0.474 -6.225 0.282 1.00 0.00 ? ? ? ? ? 43 LEU A CG 6 ATOM 12135 C CD1 . LEU A 1 43 ? -0.168 -6.546 1.746 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 6 ATOM 12136 C CD2 . LEU A 1 43 ? 0.730 -5.612 -0.435 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 6 ATOM 12137 H H . LEU A 1 43 ? -3.448 -6.566 -1.226 1.00 0.00 ? ? ? ? ? 43 LEU A H 6 ATOM 12138 H HA . LEU A 1 43 ? -0.788 -6.776 -2.458 1.00 0.00 ? ? ? ? ? 43 LEU A HA 6 ATOM 12139 H HB2 . LEU A 1 43 ? -1.737 -7.949 0.160 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 6 ATOM 12140 H HB3 . LEU A 1 43 ? -0.151 -8.168 -0.555 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 6 ATOM 12141 H HG . LEU A 1 43 ? -1.268 -5.477 0.276 1.00 0.00 ? ? ? ? ? 43 LEU A HG 6 ATOM 12142 H HD11 . LEU A 1 43 ? 0.384 -7.485 1.804 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 6 ATOM 12143 H HD12 . LEU A 1 43 ? 0.433 -5.744 2.175 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 6 ATOM 12144 H HD13 . LEU A 1 43 ? -1.101 -6.638 2.301 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 6 ATOM 12145 H HD21 . LEU A 1 43 ? 1.617 -6.212 -0.233 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 6 ATOM 12146 H HD22 . LEU A 1 43 ? 0.542 -5.591 -1.509 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 6 ATOM 12147 H HD23 . LEU A 1 43 ? 0.889 -4.596 -0.074 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 6 ATOM 12148 N N . THR A 1 44 ? -1.691 -8.622 -3.807 1.00 0.00 ? ? ? ? ? 44 THR A N 6 ATOM 12149 C CA . THR A 1 44 ? -2.081 -9.783 -4.589 1.00 0.00 ? ? ? ? ? 44 THR A CA 6 ATOM 12150 C C . THR A 1 44 ? -0.985 -10.850 -4.542 1.00 0.00 ? ? ? ? ? 44 THR A C 6 ATOM 12151 O O . THR A 1 44 ? 0.046 -10.716 -5.201 1.00 0.00 ? ? ? ? ? 44 THR A O 6 ATOM 12152 C CB . THR A 1 44 ? -2.408 -9.310 -6.006 1.00 0.00 ? ? ? ? ? 44 THR A CB 6 ATOM 12153 O OG1 . THR A 1 44 ? -3.803 -9.020 -5.962 1.00 0.00 ? ? ? ? ? 44 THR A OG1 6 ATOM 12154 C CG2 . THR A 1 44 ? -2.295 -10.433 -7.039 1.00 0.00 ? ? ? ? ? 44 THR A CG2 6 ATOM 12155 H H . THR A 1 44 ? -1.140 -7.948 -4.298 1.00 0.00 ? ? ? ? ? 44 THR A H 6 ATOM 12156 H HA . THR A 1 44 ? -2.971 -10.220 -4.136 1.00 0.00 ? ? ? ? ? 44 THR A HA 6 ATOM 12157 H HB . THR A 1 44 ? -1.787 -8.459 -6.286 1.00 0.00 ? ? ? ? ? 44 THR A HB 6 ATOM 12158 H HG1 . THR A 1 44 ? -4.097 -8.621 -6.831 1.00 0.00 ? ? ? ? ? 44 THR A HG1 6 ATOM 12159 H HG21 . THR A 1 44 ? -2.222 -11.392 -6.527 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 6 ATOM 12160 H HG22 . THR A 1 44 ? -3.177 -10.429 -7.679 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 6 ATOM 12161 H HG23 . THR A 1 44 ? -1.404 -10.278 -7.648 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 6 ATOM 12162 N N . ASN A 1 45 ? -1.244 -11.885 -3.757 1.00 0.00 ? ? ? ? ? 45 ASN A N 6 ATOM 12163 C CA . ASN A 1 45 ? -0.292 -12.974 -3.616 1.00 0.00 ? ? ? ? ? 45 ASN A CA 6 ATOM 12164 C C . ASN A 1 45 ? -0.344 -13.856 -4.866 1.00 0.00 ? ? ? ? ? 45 ASN A C 6 ATOM 12165 O O . ASN A 1 45 ? -1.293 -14.613 -5.057 1.00 0.00 ? ? ? ? ? 45 ASN A O 6 ATOM 12166 C CB . ASN A 1 45 ? -0.631 -13.848 -2.407 1.00 0.00 ? ? ? ? ? 45 ASN A CB 6 ATOM 12167 C CG . ASN A 1 45 ? 0.626 -14.514 -1.842 1.00 0.00 ? ? ? ? ? 45 ASN A CG 6 ATOM 12168 O OD1 . ASN A 1 45 ? 1.747 -14.125 -2.127 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 6 ATOM 12169 N ND2 . ASN A 1 45 ? 0.377 -15.536 -1.029 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 6 ATOM 12170 H H . ASN A 1 45 ? -2.084 -11.987 -3.225 1.00 0.00 ? ? ? ? ? 45 ASN A H 6 ATOM 12171 H HA . ASN A 1 45 ? 0.676 -12.493 -3.485 1.00 0.00 ? ? ? ? ? 45 ASN A HA 6 ATOM 12172 H HB2 . ASN A 1 45 ? -1.103 -13.240 -1.635 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 6 ATOM 12173 H HB3 . ASN A 1 45 ? -1.353 -14.612 -2.697 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 6 ATOM 12174 H HD21 . ASN A 1 45 ? -0.567 -15.805 -0.837 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 6 ATOM 12175 H HD22 . ASN A 1 45 ? 1.134 -16.037 -0.609 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 6 ATOM 12176 N N . VAL A 1 46 ? 0.690 -13.727 -5.684 1.00 0.00 ? ? ? ? ? 46 VAL A N 6 ATOM 12177 C CA . VAL A 1 46 ? 0.775 -14.502 -6.910 1.00 0.00 ? ? ? ? ? 46 VAL A CA 6 ATOM 12178 C C . VAL A 1 46 ? 1.322 -15.895 -6.591 1.00 0.00 ? ? ? ? ? 46 VAL A C 6 ATOM 12179 O O . VAL A 1 46 ? 0.839 -16.893 -7.125 1.00 0.00 ? ? ? ? ? 46 VAL A O 6 ATOM 12180 C CB . VAL A 1 46 ? 1.616 -13.753 -7.946 1.00 0.00 ? ? ? ? ? 46 VAL A CB 6 ATOM 12181 C CG1 . VAL A 1 46 ? 0.920 -12.465 -8.390 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 6 ATOM 12182 C CG2 . VAL A 1 46 ? 3.018 -13.461 -7.407 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 6 ATOM 12183 H H . VAL A 1 46 ? 1.459 -13.108 -5.522 1.00 0.00 ? ? ? ? ? 46 VAL A H 6 ATOM 12184 H HA . VAL A 1 46 ? -0.236 -14.604 -7.306 1.00 0.00 ? ? ? ? ? 46 VAL A HA 6 ATOM 12185 H HB . VAL A 1 46 ? 1.721 -14.396 -8.821 1.00 0.00 ? ? ? ? ? 46 VAL A HB 6 ATOM 12186 H HG11 . VAL A 1 46 ? -0.128 -12.674 -8.605 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 6 ATOM 12187 H HG12 . VAL A 1 46 ? 0.986 -11.724 -7.593 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 6 ATOM 12188 H HG13 . VAL A 1 46 ? 1.405 -12.080 -9.286 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 6 ATOM 12189 H HG21 . VAL A 1 46 ? 3.429 -14.365 -6.957 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 6 ATOM 12190 H HG22 . VAL A 1 46 ? 3.661 -13.138 -8.225 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 6 ATOM 12191 H HG23 . VAL A 1 46 ? 2.961 -12.674 -6.656 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 6 ATOM 12192 N N . THR A 1 47 ? 2.321 -15.919 -5.721 1.00 0.00 ? ? ? ? ? 47 THR A N 6 ATOM 12193 C CA . THR A 1 47 ? 2.938 -17.173 -5.324 1.00 0.00 ? ? ? ? ? 47 THR A CA 6 ATOM 12194 C C . THR A 1 47 ? 1.867 -18.217 -5.003 1.00 0.00 ? ? ? ? ? 47 THR A C 6 ATOM 12195 O O . THR A 1 47 ? 0.739 -17.867 -4.656 1.00 0.00 ? ? ? ? ? 47 THR A O 6 ATOM 12196 C CB . THR A 1 47 ? 3.879 -16.887 -4.152 1.00 0.00 ? ? ? ? ? 47 THR A CB 6 ATOM 12197 O OG1 . THR A 1 47 ? 3.187 -15.907 -3.383 1.00 0.00 ? ? ? ? ? 47 THR A OG1 6 ATOM 12198 C CG2 . THR A 1 47 ? 5.162 -16.179 -4.590 1.00 0.00 ? ? ? ? ? 47 THR A CG2 6 ATOM 12199 H H . THR A 1 47 ? 2.707 -15.103 -5.291 1.00 0.00 ? ? ? ? ? 47 THR A H 6 ATOM 12200 H HA . THR A 1 47 ? 3.513 -17.555 -6.168 1.00 0.00 ? ? ? ? ? 47 THR A HA 6 ATOM 12201 H HB . THR A 1 47 ? 4.106 -17.801 -3.603 1.00 0.00 ? ? ? ? ? 47 THR A HB 6 ATOM 12202 H HG1 . THR A 1 47 ? 3.551 -14.997 -3.582 1.00 0.00 ? ? ? ? ? 47 THR A HG1 6 ATOM 12203 H HG21 . THR A 1 47 ? 5.867 -16.913 -4.982 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 6 ATOM 12204 H HG22 . THR A 1 47 ? 4.928 -15.450 -5.367 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 6 ATOM 12205 H HG23 . THR A 1 47 ? 5.606 -15.669 -3.735 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 6 ATOM 12206 N N . LYS A 1 48 ? 2.257 -19.477 -5.128 1.00 0.00 ? ? ? ? ? 48 LYS A N 6 ATOM 12207 C CA . LYS A 1 48 ? 1.343 -20.573 -4.856 1.00 0.00 ? ? ? ? ? 48 LYS A CA 6 ATOM 12208 C C . LYS A 1 48 ? 1.527 -21.036 -3.409 1.00 0.00 ? ? ? ? ? 48 LYS A C 6 ATOM 12209 O O . LYS A 1 48 ? 1.292 -22.201 -3.092 1.00 0.00 ? ? ? ? ? 48 LYS A O 6 ATOM 12210 C CB . LYS A 1 48 ? 1.524 -21.690 -5.886 1.00 0.00 ? ? ? ? ? 48 LYS A CB 6 ATOM 12211 C CG . LYS A 1 48 ? 0.174 -22.140 -6.449 1.00 0.00 ? ? ? ? ? 48 LYS A CG 6 ATOM 12212 C CD . LYS A 1 48 ? -0.288 -21.212 -7.574 1.00 0.00 ? ? ? ? ? 48 LYS A CD 6 ATOM 12213 C CE . LYS A 1 48 ? -1.739 -21.502 -7.963 1.00 0.00 ? ? ? ? ? 48 LYS A CE 6 ATOM 12214 N NZ . LYS A 1 48 ? -2.212 -20.524 -8.968 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 6 ATOM 12215 H H . LYS A 1 48 ? 3.175 -19.752 -5.411 1.00 0.00 ? ? ? ? ? 48 LYS A H 6 ATOM 12216 H HA . LYS A 1 48 ? 0.329 -20.190 -4.970 1.00 0.00 ? ? ? ? ? 48 LYS A HA 6 ATOM 12217 H HB2 . LYS A 1 48 ? 2.162 -21.341 -6.698 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 6 ATOM 12218 H HB3 . LYS A 1 48 ? 2.030 -22.537 -5.425 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 6 ATOM 12219 H HG2 . LYS A 1 48 ? 0.254 -23.160 -6.824 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 6 ATOM 12220 H HG3 . LYS A 1 48 ? -0.571 -22.151 -5.653 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 6 ATOM 12221 H HD2 . LYS A 1 48 ? -0.195 -20.173 -7.255 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 6 ATOM 12222 H HD3 . LYS A 1 48 ? 0.357 -21.338 -8.443 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 6 ATOM 12223 H HE2 . LYS A 1 48 ? -1.819 -22.512 -8.365 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 6 ATOM 12224 H HE3 . LYS A 1 48 ? -2.375 -21.460 -7.079 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 6 ATOM 12225 H HZ1 . LYS A 1 48 ? -1.782 -19.637 -8.798 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 6 ATOM 12226 H HZ2 . LYS A 1 48 ? -1.968 -20.843 -9.884 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 6 ATOM 12227 H HZ3 . LYS A 1 48 ? -3.205 -20.431 -8.901 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 6 ATOM 12228 N N . ASN A 1 49 ? 1.945 -20.100 -2.570 1.00 0.00 ? ? ? ? ? 49 ASN A N 6 ATOM 12229 C CA . ASN A 1 49 ? 2.163 -20.397 -1.165 1.00 0.00 ? ? ? ? ? 49 ASN A CA 6 ATOM 12230 C C . ASN A 1 49 ? 1.938 -19.129 -0.339 1.00 0.00 ? ? ? ? ? 49 ASN A C 6 ATOM 12231 O O . ASN A 1 49 ? 2.416 -18.055 -0.701 1.00 0.00 ? ? ? ? ? 49 ASN A O 6 ATOM 12232 C CB . ASN A 1 49 ? 3.596 -20.874 -0.918 1.00 0.00 ? ? ? ? ? 49 ASN A CB 6 ATOM 12233 C CG . ASN A 1 49 ? 4.037 -21.867 -1.996 1.00 0.00 ? ? ? ? ? 49 ASN A CG 6 ATOM 12234 O OD1 . ASN A 1 49 ? 3.499 -22.954 -2.132 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 6 ATOM 12235 N ND2 . ASN A 1 49 ? 5.042 -21.435 -2.752 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 6 ATOM 12236 H H . ASN A 1 49 ? 2.134 -19.155 -2.836 1.00 0.00 ? ? ? ? ? 49 ASN A H 6 ATOM 12237 H HA . ASN A 1 49 ? 1.449 -21.184 -0.924 1.00 0.00 ? ? ? ? ? 49 ASN A HA 6 ATOM 12238 H HB2 . ASN A 1 49 ? 4.272 -20.018 -0.910 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 6 ATOM 12239 H HB3 . ASN A 1 49 ? 3.664 -21.343 0.063 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 6 ATOM 12240 H HD21 . ASN A 1 49 ? 5.438 -20.531 -2.588 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 6 ATOM 12241 H HD22 . ASN A 1 49 ? 5.401 -22.013 -3.484 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 6 ATOM 12242 N N . ILE A 1 50 ? 1.211 -19.296 0.756 1.00 0.00 ? ? ? ? ? 50 ILE A N 6 ATOM 12243 C CA . ILE A 1 50 ? 0.917 -18.178 1.636 1.00 0.00 ? ? ? ? ? 50 ILE A CA 6 ATOM 12244 C C . ILE A 1 50 ? 2.149 -17.278 1.739 1.00 0.00 ? ? ? ? ? 50 ILE A C 6 ATOM 12245 O O . ILE A 1 50 ? 3.280 -17.756 1.664 1.00 0.00 ? ? ? ? ? 50 ILE A O 6 ATOM 12246 C CB . ILE A 1 50 ? 0.407 -18.681 2.989 1.00 0.00 ? ? ? ? ? 50 ILE A CB 6 ATOM 12247 C CG1 . ILE A 1 50 ? -1.027 -19.202 2.876 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 6 ATOM 12248 C CG2 . ILE A 1 50 ? 0.541 -17.598 4.062 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 6 ATOM 12249 C CD1 . ILE A 1 50 ? -1.443 -19.944 4.147 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 6 ATOM 12250 H H . ILE A 1 50 ? 0.826 -20.173 1.043 1.00 0.00 ? ? ? ? ? 50 ILE A H 6 ATOM 12251 H HA . ILE A 1 50 ? 0.109 -17.607 1.180 1.00 0.00 ? ? ? ? ? 50 ILE A HA 6 ATOM 12252 H HB . ILE A 1 50 ? 1.031 -19.520 3.298 1.00 0.00 ? ? ? ? ? 50 ILE A HB 6 ATOM 12253 H HG12 . ILE A 1 50 ? -1.707 -18.369 2.697 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 6 ATOM 12254 H HG13 . ILE A 1 50 ? -1.108 -19.869 2.018 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 6 ATOM 12255 H HG21 . ILE A 1 50 ? 1.513 -17.686 4.547 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 6 ATOM 12256 H HG22 . ILE A 1 50 ? 0.454 -16.615 3.599 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 6 ATOM 12257 H HG23 . ILE A 1 50 ? -0.248 -17.722 4.803 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 6 ATOM 12258 H HD11 . ILE A 1 50 ? -2.436 -20.371 4.010 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 6 ATOM 12259 H HD12 . ILE A 1 50 ? -0.729 -20.742 4.352 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 6 ATOM 12260 H HD13 . ILE A 1 50 ? -1.459 -19.247 4.985 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 6 ATOM 12261 N N . VAL A 1 51 ? 1.889 -15.990 1.910 1.00 0.00 ? ? ? ? ? 51 VAL A N 6 ATOM 12262 C CA . VAL A 1 51 ? 2.963 -15.018 2.025 1.00 0.00 ? ? ? ? ? 51 VAL A CA 6 ATOM 12263 C C . VAL A 1 51 ? 2.615 -14.004 3.116 1.00 0.00 ? ? ? ? ? 51 VAL A C 6 ATOM 12264 O O . VAL A 1 51 ? 1.530 -13.424 3.106 1.00 0.00 ? ? ? ? ? 51 VAL A O 6 ATOM 12265 C CB . VAL A 1 51 ? 3.227 -14.367 0.665 1.00 0.00 ? ? ? ? ? 51 VAL A CB 6 ATOM 12266 C CG1 . VAL A 1 51 ? 4.159 -13.162 0.806 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 6 ATOM 12267 C CG2 . VAL A 1 51 ? 3.789 -15.383 -0.330 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 6 ATOM 12268 H H . VAL A 1 51 ? 0.967 -15.609 1.971 1.00 0.00 ? ? ? ? ? 51 VAL A H 6 ATOM 12269 H HA . VAL A 1 51 ? 3.864 -15.556 2.321 1.00 0.00 ? ? ? ? ? 51 VAL A HA 6 ATOM 12270 H HB . VAL A 1 51 ? 2.274 -14.009 0.275 1.00 0.00 ? ? ? ? ? 51 VAL A HB 6 ATOM 12271 H HG11 . VAL A 1 51 ? 3.585 -12.243 0.694 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 6 ATOM 12272 H HG12 . VAL A 1 51 ? 4.629 -13.179 1.790 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 6 ATOM 12273 H HG13 . VAL A 1 51 ? 4.929 -13.206 0.035 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 6 ATOM 12274 H HG21 . VAL A 1 51 ? 3.068 -15.545 -1.131 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 6 ATOM 12275 H HG22 . VAL A 1 51 ? 4.720 -15.002 -0.751 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 6 ATOM 12276 H HG23 . VAL A 1 51 ? 3.982 -16.326 0.182 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 6 ATOM 12277 N N . ALA A 1 52 ? 3.554 -13.822 4.032 1.00 0.00 ? ? ? ? ? 52 ALA A N 6 ATOM 12278 C CA . ALA A 1 52 ? 3.360 -12.888 5.128 1.00 0.00 ? ? ? ? ? 52 ALA A CA 6 ATOM 12279 C C . ALA A 1 52 ? 3.743 -11.480 4.667 1.00 0.00 ? ? ? ? ? 52 ALA A C 6 ATOM 12280 O O . ALA A 1 52 ? 4.789 -11.289 4.050 1.00 0.00 ? ? ? ? ? 52 ALA A O 6 ATOM 12281 C CB . ALA A 1 52 ? 4.174 -13.346 6.340 1.00 0.00 ? ? ? ? ? 52 ALA A CB 6 ATOM 12282 H H . ALA A 1 52 ? 4.434 -14.297 4.033 1.00 0.00 ? ? ? ? ? 52 ALA A H 6 ATOM 12283 H HA . ALA A 1 52 ? 2.302 -12.900 5.390 1.00 0.00 ? ? ? ? ? 52 ALA A HA 6 ATOM 12284 H HB1 . ALA A 1 52 ? 5.138 -12.838 6.344 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 6 ATOM 12285 H HB2 . ALA A 1 52 ? 3.631 -13.104 7.254 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 6 ATOM 12286 H HB3 . ALA A 1 52 ? 4.331 -14.423 6.285 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 6 ATOM 12287 N N . PHE A 1 53 ? 2.875 -10.531 4.985 1.00 0.00 ? ? ? ? ? 53 PHE A N 6 ATOM 12288 C CA . PHE A 1 53 ? 3.109 -9.147 4.612 1.00 0.00 ? ? ? ? ? 53 PHE A CA 6 ATOM 12289 C C . PHE A 1 53 ? 3.005 -8.225 5.828 1.00 0.00 ? ? ? ? ? 53 PHE A C 6 ATOM 12290 O O . PHE A 1 53 ? 2.202 -8.468 6.729 1.00 0.00 ? ? ? ? ? 53 PHE A O 6 ATOM 12291 C CB . PHE A 1 53 ? 2.023 -8.766 3.603 1.00 0.00 ? ? ? ? ? 53 PHE A CB 6 ATOM 12292 C CG . PHE A 1 53 ? 0.638 -8.572 4.224 1.00 0.00 ? ? ? ? ? 53 PHE A CG 6 ATOM 12293 C CD1 . PHE A 1 53 ? 0.293 -7.369 4.756 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 6 ATOM 12294 C CD2 . PHE A 1 53 ? -0.248 -9.603 4.245 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 6 ATOM 12295 C CE1 . PHE A 1 53 ? -0.992 -7.189 5.332 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 6 ATOM 12296 C CE2 . PHE A 1 53 ? -1.534 -9.424 4.821 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 6 ATOM 12297 C CZ . PHE A 1 53 ? -1.878 -8.221 5.352 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 6 ATOM 12298 H H . PHE A 1 53 ? 2.026 -10.695 5.488 1.00 0.00 ? ? ? ? ? 53 PHE A H 6 ATOM 12299 H HA . PHE A 1 53 ? 4.116 -9.089 4.200 1.00 0.00 ? ? ? ? ? 53 PHE A HA 6 ATOM 12300 H HB2 . PHE A 1 53 ? 2.316 -7.844 3.100 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 6 ATOM 12301 H HB3 . PHE A 1 53 ? 1.962 -9.541 2.840 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 6 ATOM 12302 H HD1 . PHE A 1 53 ? 1.003 -6.542 4.739 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 6 ATOM 12303 H HD2 . PHE A 1 53 ? 0.028 -10.568 3.819 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 6 ATOM 12304 H HE1 . PHE A 1 53 ? -1.269 -6.225 5.758 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 6 ATOM 12305 H HE2 . PHE A 1 53 ? -2.244 -10.251 4.837 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 6 ATOM 12306 H HZ . PHE A 1 53 ? -2.865 -8.083 5.795 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 6 ATOM 12307 N N . LYS A 1 54 ? 3.827 -7.187 5.816 1.00 0.00 ? ? ? ? ? 54 LYS A N 6 ATOM 12308 C CA . LYS A 1 54 ? 3.838 -6.228 6.908 1.00 0.00 ? ? ? ? ? 54 LYS A CA 6 ATOM 12309 C C . LYS A 1 54 ? 4.004 -4.817 6.340 1.00 0.00 ? ? ? ? ? 54 LYS A C 6 ATOM 12310 O O . LYS A 1 54 ? 4.914 -4.564 5.552 1.00 0.00 ? ? ? ? ? 54 LYS A O 6 ATOM 12311 C CB . LYS A 1 54 ? 4.901 -6.603 7.941 1.00 0.00 ? ? ? ? ? 54 LYS A CB 6 ATOM 12312 C CG . LYS A 1 54 ? 4.737 -8.056 8.393 1.00 0.00 ? ? ? ? ? 54 LYS A CG 6 ATOM 12313 C CD . LYS A 1 54 ? 5.676 -8.377 9.558 1.00 0.00 ? ? ? ? ? 54 LYS A CD 6 ATOM 12314 C CE . LYS A 1 54 ? 4.927 -9.090 10.686 1.00 0.00 ? ? ? ? ? 54 LYS A CE 6 ATOM 12315 N NZ . LYS A 1 54 ? 5.790 -9.215 11.882 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 6 ATOM 12316 H H . LYS A 1 54 ? 4.477 -6.996 5.080 1.00 0.00 ? ? ? ? ? 54 LYS A H 6 ATOM 12317 H HA . LYS A 1 54 ? 2.869 -6.288 7.405 1.00 0.00 ? ? ? ? ? 54 LYS A HA 6 ATOM 12318 H HB2 . LYS A 1 54 ? 5.894 -6.461 7.515 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 6 ATOM 12319 H HB3 . LYS A 1 54 ? 4.827 -5.940 8.803 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 6 ATOM 12320 H HG2 . LYS A 1 54 ? 3.705 -8.232 8.695 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 6 ATOM 12321 H HG3 . LYS A 1 54 ? 4.945 -8.726 7.559 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 6 ATOM 12322 H HD2 . LYS A 1 54 ? 6.495 -9.005 9.207 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 6 ATOM 12323 H HD3 . LYS A 1 54 ? 6.120 -7.456 9.936 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 6 ATOM 12324 H HE2 . LYS A 1 54 ? 4.024 -8.535 10.938 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 6 ATOM 12325 H HE3 . LYS A 1 54 ? 4.612 -10.078 10.353 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 6 ATOM 12326 H HZ1 . LYS A 1 54 ? 6.143 -10.149 11.942 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 6 ATOM 12327 H HZ2 . LYS A 1 54 ? 6.553 -8.574 11.811 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 6 ATOM 12328 H HZ3 . LYS A 1 54 ? 5.255 -9.008 12.701 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 6 ATOM 12329 N N . VAL A 1 55 ? 3.110 -3.935 6.761 1.00 0.00 ? ? ? ? ? 55 VAL A N 6 ATOM 12330 C CA . VAL A 1 55 ? 3.146 -2.556 6.304 1.00 0.00 ? ? ? ? ? 55 VAL A CA 6 ATOM 12331 C C . VAL A 1 55 ? 3.658 -1.661 7.435 1.00 0.00 ? ? ? ? ? 55 VAL A C 6 ATOM 12332 O O . VAL A 1 55 ? 3.151 -1.719 8.554 1.00 0.00 ? ? ? ? ? 55 VAL A O 6 ATOM 12333 C CB . VAL A 1 55 ? 1.766 -2.138 5.790 1.00 0.00 ? ? ? ? ? 55 VAL A CB 6 ATOM 12334 C CG1 . VAL A 1 55 ? 1.816 -0.749 5.152 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 6 ATOM 12335 C CG2 . VAL A 1 55 ? 1.211 -3.173 4.810 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 6 ATOM 12336 H H . VAL A 1 55 ? 2.372 -4.148 7.402 1.00 0.00 ? ? ? ? ? 55 VAL A H 6 ATOM 12337 H HA . VAL A 1 55 ? 3.846 -2.504 5.471 1.00 0.00 ? ? ? ? ? 55 VAL A HA 6 ATOM 12338 H HB . VAL A 1 55 ? 1.091 -2.090 6.644 1.00 0.00 ? ? ? ? ? 55 VAL A HB 6 ATOM 12339 H HG11 . VAL A 1 55 ? 1.160 -0.073 5.700 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 6 ATOM 12340 H HG12 . VAL A 1 55 ? 2.838 -0.370 5.186 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 6 ATOM 12341 H HG13 . VAL A 1 55 ? 1.487 -0.814 4.115 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 6 ATOM 12342 H HG21 . VAL A 1 55 ? 0.731 -2.662 3.975 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 6 ATOM 12343 H HG22 . VAL A 1 55 ? 2.025 -3.793 4.436 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 6 ATOM 12344 H HG23 . VAL A 1 55 ? 0.480 -3.801 5.319 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 6 ATOM 12345 N N . ARG A 1 56 ? 4.656 -0.856 7.103 1.00 0.00 ? ? ? ? ? 56 ARG A N 6 ATOM 12346 C CA . ARG A 1 56 ? 5.242 0.049 8.077 1.00 0.00 ? ? ? ? ? 56 ARG A CA 6 ATOM 12347 C C . ARG A 1 56 ? 5.502 1.417 7.442 1.00 0.00 ? ? ? ? ? 56 ARG A C 6 ATOM 12348 O O . ARG A 1 56 ? 5.820 1.504 6.257 1.00 0.00 ? ? ? ? ? 56 ARG A O 6 ATOM 12349 C CB . ARG A 1 56 ? 6.557 -0.508 8.626 1.00 0.00 ? ? ? ? ? 56 ARG A CB 6 ATOM 12350 C CG . ARG A 1 56 ? 6.357 -1.906 9.215 1.00 0.00 ? ? ? ? ? 56 ARG A CG 6 ATOM 12351 C CD . ARG A 1 56 ? 7.058 -2.966 8.363 1.00 0.00 ? ? ? ? ? 56 ARG A CD 6 ATOM 12352 N NE . ARG A 1 56 ? 8.202 -3.538 9.107 1.00 0.00 ? ? ? ? ? 56 ARG A NE 6 ATOM 12353 C CZ . ARG A 1 56 ? 8.080 -4.366 10.154 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 6 ATOM 12354 N NH1 . ARG A 1 56 ? 6.863 -4.724 10.586 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 6 ATOM 12355 N NH2 . ARG A 1 56 ? 9.174 -4.836 10.768 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 6 ATOM 12356 H H . ARG A 1 56 ? 5.063 -0.816 6.191 1.00 0.00 ? ? ? ? ? 56 ARG A H 6 ATOM 12357 H HA . ARG A 1 56 ? 4.501 0.121 8.873 1.00 0.00 ? ? ? ? ? 56 ARG A HA 6 ATOM 12358 H HB2 . ARG A 1 56 ? 7.300 -0.549 7.829 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 6 ATOM 12359 H HB3 . ARG A 1 56 ? 6.949 0.160 9.393 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 6 ATOM 12360 H HG2 . ARG A 1 56 ? 6.747 -1.936 10.232 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 6 ATOM 12361 H HG3 . ARG A 1 56 ? 5.291 -2.130 9.275 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 6 ATOM 12362 H HD2 . ARG A 1 56 ? 6.355 -3.756 8.098 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 6 ATOM 12363 H HD3 . ARG A 1 56 ? 7.406 -2.523 7.430 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 6 ATOM 12364 H HE . ARG A 1 56 ? 9.125 -3.290 8.811 1.00 0.00 ? ? ? ? ? 56 ARG A HE 6 ATOM 12365 H HH11 . ARG A 1 56 ? 6.046 -4.373 10.127 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 6 ATOM 12366 H HH12 . ARG A 1 56 ? 6.771 -5.342 11.367 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 6 ATOM 12367 H HH21 . ARG A 1 56 ? 10.082 -4.568 10.446 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 6 ATOM 12368 H HH22 . ARG A 1 56 ? 9.083 -5.453 11.549 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 6 ATOM 12369 N N . THR A 1 57 ? 5.357 2.450 8.258 1.00 0.00 ? ? ? ? ? 57 THR A N 6 ATOM 12370 C CA . THR A 1 57 ? 5.572 3.809 7.791 1.00 0.00 ? ? ? ? ? 57 THR A CA 6 ATOM 12371 C C . THR A 1 57 ? 6.568 4.534 8.698 1.00 0.00 ? ? ? ? ? 57 THR A C 6 ATOM 12372 O O . THR A 1 57 ? 6.859 4.072 9.800 1.00 0.00 ? ? ? ? ? 57 THR A O 6 ATOM 12373 C CB . THR A 1 57 ? 4.210 4.501 7.708 1.00 0.00 ? ? ? ? ? 57 THR A CB 6 ATOM 12374 O OG1 . THR A 1 57 ? 4.530 5.869 7.465 1.00 0.00 ? ? ? ? ? 57 THR A OG1 6 ATOM 12375 C CG2 . THR A 1 57 ? 3.482 4.523 9.054 1.00 0.00 ? ? ? ? ? 57 THR A CG2 6 ATOM 12376 H H . THR A 1 57 ? 5.098 2.370 9.221 1.00 0.00 ? ? ? ? ? 57 THR A H 6 ATOM 12377 H HA . THR A 1 57 ? 6.018 3.764 6.797 1.00 0.00 ? ? ? ? ? 57 THR A HA 6 ATOM 12378 H HB . THR A 1 57 ? 3.589 4.048 6.937 1.00 0.00 ? ? ? ? ? 57 THR A HB 6 ATOM 12379 H HG1 . THR A 1 57 ? 4.661 6.020 6.485 1.00 0.00 ? ? ? ? ? 57 THR A HG1 6 ATOM 12380 H HG21 . THR A 1 57 ? 2.632 5.203 8.996 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 6 ATOM 12381 H HG22 . THR A 1 57 ? 3.129 3.520 9.292 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 6 ATOM 12382 H HG23 . THR A 1 57 ? 4.166 4.862 9.832 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 6 ATOM 12383 N N . THR A 1 58 ? 7.064 5.657 8.201 1.00 0.00 ? ? ? ? ? 58 THR A N 6 ATOM 12384 C CA . THR A 1 58 ? 8.022 6.450 8.952 1.00 0.00 ? ? ? ? ? 58 THR A CA 6 ATOM 12385 C C . THR A 1 58 ? 7.314 7.226 10.065 1.00 0.00 ? ? ? ? ? 58 THR A C 6 ATOM 12386 O O . THR A 1 58 ? 7.954 7.955 10.822 1.00 0.00 ? ? ? ? ? 58 THR A O 6 ATOM 12387 C CB . THR A 1 58 ? 8.769 7.349 7.965 1.00 0.00 ? ? ? ? ? 58 THR A CB 6 ATOM 12388 O OG1 . THR A 1 58 ? 7.795 8.309 7.563 1.00 0.00 ? ? ? ? ? 58 THR A OG1 6 ATOM 12389 C CG2 . THR A 1 58 ? 9.133 6.621 6.670 1.00 0.00 ? ? ? ? ? 58 THR A CG2 6 ATOM 12390 H H . THR A 1 58 ? 6.822 6.026 7.303 1.00 0.00 ? ? ? ? ? 58 THR A H 6 ATOM 12391 H HA . THR A 1 58 ? 8.727 5.772 9.433 1.00 0.00 ? ? ? ? ? 58 THR A HA 6 ATOM 12392 H HB . THR A 1 58 ? 9.654 7.785 8.429 1.00 0.00 ? ? ? ? ? 58 THR A HB 6 ATOM 12393 H HG1 . THR A 1 58 ? 8.219 9.209 7.473 1.00 0.00 ? ? ? ? ? 58 THR A HG1 6 ATOM 12394 H HG21 . THR A 1 58 ? 10.130 6.923 6.351 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 6 ATOM 12395 H HG22 . THR A 1 58 ? 9.115 5.545 6.840 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 6 ATOM 12396 H HG23 . THR A 1 58 ? 8.411 6.878 5.894 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 6 ATOM 12397 N N . ALA A 1 59 ? 6.004 7.043 10.130 1.00 0.00 ? ? ? ? ? 59 ALA A N 6 ATOM 12398 C CA . ALA A 1 59 ? 5.203 7.716 11.138 1.00 0.00 ? ? ? ? ? 59 ALA A CA 6 ATOM 12399 C C . ALA A 1 59 ? 3.952 6.884 11.429 1.00 0.00 ? ? ? ? ? 59 ALA A C 6 ATOM 12400 O O . ALA A 1 59 ? 2.856 7.230 10.991 1.00 0.00 ? ? ? ? ? 59 ALA A O 6 ATOM 12401 C CB . ALA A 1 59 ? 4.864 9.130 10.661 1.00 0.00 ? ? ? ? ? 59 ALA A CB 6 ATOM 12402 H H . ALA A 1 59 ? 5.491 6.448 9.510 1.00 0.00 ? ? ? ? ? 59 ALA A H 6 ATOM 12403 H HA . ALA A 1 59 ? 5.802 7.787 12.046 1.00 0.00 ? ? ? ? ? 59 ALA A HA 6 ATOM 12404 H HB1 . ALA A 1 59 ? 5.102 9.222 9.601 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 6 ATOM 12405 H HB2 . ALA A 1 59 ? 3.802 9.320 10.813 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 6 ATOM 12406 H HB3 . ALA A 1 59 ? 5.448 9.855 11.228 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 6 ATOM 12407 N N . PRO A 1 60 ? 4.164 5.774 12.186 1.00 0.00 ? ? ? ? ? 60 PRO A N 6 ATOM 12408 C CA . PRO A 1 60 ? 3.067 4.890 12.541 1.00 0.00 ? ? ? ? ? 60 PRO A CA 6 ATOM 12409 C C . PRO A 1 60 ? 2.194 5.511 13.633 1.00 0.00 ? ? ? ? ? 60 PRO A C 6 ATOM 12410 O O . PRO A 1 60 ? 1.216 4.906 14.069 1.00 0.00 ? ? ? ? ? 60 PRO A O 6 ATOM 12411 C CB . PRO A 1 60 ? 3.731 3.594 12.976 1.00 0.00 ? ? ? ? ? 60 PRO A CB 6 ATOM 12412 C CG . PRO A 1 60 ? 5.175 3.951 13.292 1.00 0.00 ? ? ? ? ? 60 PRO A CG 6 ATOM 12413 C CD . PRO A 1 60 ? 5.449 5.333 12.722 1.00 0.00 ? ? ? ? ? 60 PRO A CD 6 ATOM 12414 H HA . PRO A 1 60 ? 2.464 4.752 11.755 1.00 0.00 ? ? ? ? ? 60 PRO A HA 6 ATOM 12415 H HB2 . PRO A 1 60 ? 3.233 3.174 13.849 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 6 ATOM 12416 H HB3 . PRO A 1 60 ? 3.678 2.844 12.187 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 6 ATOM 12417 H HG2 . PRO A 1 60 ? 5.343 3.942 14.369 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 6 ATOM 12418 H HG3 . PRO A 1 60 ? 5.853 3.217 12.857 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 6 ATOM 12419 H HD2 . PRO A 1 60 ? 5.811 6.014 13.491 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 6 ATOM 12420 H HD3 . PRO A 1 60 ? 6.211 5.296 11.943 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 6 ATOM 12421 N N . GLU A 1 61 ? 2.580 6.710 14.044 1.00 0.00 ? ? ? ? ? 61 GLU A N 6 ATOM 12422 C CA . GLU A 1 61 ? 1.844 7.419 15.078 1.00 0.00 ? ? ? ? ? 61 GLU A CA 6 ATOM 12423 C C . GLU A 1 61 ? 1.042 8.569 14.464 1.00 0.00 ? ? ? ? ? 61 GLU A C 6 ATOM 12424 O O . GLU A 1 61 ? 0.507 9.410 15.184 1.00 0.00 ? ? ? ? ? 61 GLU A O 6 ATOM 12425 C CB . GLU A 1 61 ? 2.787 7.929 16.169 1.00 0.00 ? ? ? ? ? 61 GLU A CB 6 ATOM 12426 C CG . GLU A 1 61 ? 3.800 8.924 15.598 1.00 0.00 ? ? ? ? ? 61 GLU A CG 6 ATOM 12427 C CD . GLU A 1 61 ? 4.738 9.440 16.691 1.00 0.00 ? ? ? ? ? 61 GLU A CD 6 ATOM 12428 O OE1 . GLU A 1 61 ? 5.077 8.627 17.578 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 6 ATOM 12429 O OE2 . GLU A 1 61 ? 5.095 10.635 16.615 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 6 ATOM 12430 H H . GLU A 1 61 ? 3.377 7.195 13.685 1.00 0.00 ? ? ? ? ? 61 GLU A H 6 ATOM 12431 H HA . GLU A 1 61 ? 1.166 6.682 15.508 1.00 0.00 ? ? ? ? ? 61 GLU A HA 6 ATOM 12432 H HB2 . GLU A 1 61 ? 2.209 8.408 16.960 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 6 ATOM 12433 H HB3 . GLU A 1 61 ? 3.313 7.089 16.623 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 6 ATOM 12434 H HG2 . GLU A 1 61 ? 4.382 8.444 14.811 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 6 ATOM 12435 H HG3 . GLU A 1 61 ? 3.274 9.762 15.140 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 6 ATOM 12436 N N . LYS A 1 62 ? 0.985 8.568 13.141 1.00 0.00 ? ? ? ? ? 62 LYS A N 6 ATOM 12437 C CA . LYS A 1 62 ? 0.257 9.600 12.422 1.00 0.00 ? ? ? ? ? 62 LYS A CA 6 ATOM 12438 C C . LYS A 1 62 ? -0.794 8.946 11.524 1.00 0.00 ? ? ? ? ? 62 LYS A C 6 ATOM 12439 O O . LYS A 1 62 ? -1.951 9.364 11.510 1.00 0.00 ? ? ? ? ? 62 LYS A O 6 ATOM 12440 C CB . LYS A 1 62 ? 1.227 10.514 11.669 1.00 0.00 ? ? ? ? ? 62 LYS A CB 6 ATOM 12441 C CG . LYS A 1 62 ? 2.015 11.395 12.640 1.00 0.00 ? ? ? ? ? 62 LYS A CG 6 ATOM 12442 C CD . LYS A 1 62 ? 3.302 11.910 11.992 1.00 0.00 ? ? ? ? ? 62 LYS A CD 6 ATOM 12443 C CE . LYS A 1 62 ? 3.006 12.591 10.654 1.00 0.00 ? ? ? ? ? 62 LYS A CE 6 ATOM 12444 N NZ . LYS A 1 62 ? 3.629 13.933 10.607 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 6 ATOM 12445 H H . LYS A 1 62 ? 1.423 7.880 12.562 1.00 0.00 ? ? ? ? ? 62 LYS A H 6 ATOM 12446 H HA . LYS A 1 62 ? -0.255 10.214 13.163 1.00 0.00 ? ? ? ? ? 62 LYS A HA 6 ATOM 12447 H HB2 . LYS A 1 62 ? 1.916 9.911 11.078 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 6 ATOM 12448 H HB3 . LYS A 1 62 ? 0.673 11.141 10.971 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 6 ATOM 12449 H HG2 . LYS A 1 62 ? 1.399 12.238 12.954 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 6 ATOM 12450 H HG3 . LYS A 1 62 ? 2.258 10.827 13.538 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 6 ATOM 12451 H HD2 . LYS A 1 62 ? 3.794 12.615 12.662 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 6 ATOM 12452 H HD3 . LYS A 1 62 ? 3.992 11.081 11.837 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 6 ATOM 12453 H HE2 . LYS A 1 62 ? 3.386 11.979 9.836 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 6 ATOM 12454 H HE3 . LYS A 1 62 ? 1.929 12.679 10.513 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 6 ATOM 12455 H HZ1 . LYS A 1 62 ? 4.018 14.089 9.699 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 6 ATOM 12456 H HZ2 . LYS A 1 62 ? 2.936 14.629 10.797 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 6 ATOM 12457 H HZ3 . LYS A 1 62 ? 4.354 13.989 11.294 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 6 ATOM 12458 N N . TYR A 1 63 ? -0.355 7.930 10.796 1.00 0.00 ? ? ? ? ? 63 TYR A N 6 ATOM 12459 C CA . TYR A 1 63 ? -1.244 7.214 9.897 1.00 0.00 ? ? ? ? ? 63 TYR A CA 6 ATOM 12460 C C . TYR A 1 63 ? -1.696 5.889 10.514 1.00 0.00 ? ? ? ? ? 63 TYR A C 6 ATOM 12461 O O . TYR A 1 63 ? -0.934 5.241 11.229 1.00 0.00 ? ? ? ? ? 63 TYR A O 6 ATOM 12462 C CB . TYR A 1 63 ? -0.426 6.923 8.637 1.00 0.00 ? ? ? ? ? 63 TYR A CB 6 ATOM 12463 C CG . TYR A 1 63 ? 0.321 8.140 8.086 1.00 0.00 ? ? ? ? ? 63 TYR A CG 6 ATOM 12464 C CD1 . TYR A 1 63 ? 1.671 8.290 8.332 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 6 ATOM 12465 C CD2 . TYR A 1 63 ? -0.355 9.086 7.344 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 6 ATOM 12466 C CE1 . TYR A 1 63 ? 2.374 9.435 7.813 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 6 ATOM 12467 C CE2 . TYR A 1 63 ? 0.348 10.231 6.825 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 6 ATOM 12468 C CZ . TYR A 1 63 ? 1.678 10.349 7.085 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 6 ATOM 12469 O OH . TYR A 1 63 ? 2.342 11.430 6.596 1.00 0.00 ? ? ? ? ? 63 TYR A OH 6 ATOM 12470 H H . TYR A 1 63 ? 0.588 7.596 10.813 1.00 0.00 ? ? ? ? ? 63 TYR A H 6 ATOM 12471 H HA . TYR A 1 63 ? -2.118 7.840 9.719 1.00 0.00 ? ? ? ? ? 63 TYR A HA 6 ATOM 12472 H HB2 . TYR A 1 63 ? 0.296 6.137 8.858 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 6 ATOM 12473 H HB3 . TYR A 1 63 ? -1.091 6.538 7.865 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 6 ATOM 12474 H HD1 . TYR A 1 63 ? 2.205 7.542 8.918 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 6 ATOM 12475 H HD2 . TYR A 1 63 ? -1.421 8.968 7.150 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 6 ATOM 12476 H HE1 . TYR A 1 63 ? 3.440 9.566 7.999 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 6 ATOM 12477 H HE2 . TYR A 1 63 ? -0.174 10.986 6.237 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 6 ATOM 12478 H HH . TYR A 1 63 ? 3.134 11.634 7.170 1.00 0.00 ? ? ? ? ? 63 TYR A HH 6 ATOM 12479 N N . ARG A 1 64 ? -2.934 5.525 10.214 1.00 0.00 ? ? ? ? ? 64 ARG A N 6 ATOM 12480 C CA . ARG A 1 64 ? -3.497 4.289 10.730 1.00 0.00 ? ? ? ? ? 64 ARG A CA 6 ATOM 12481 C C . ARG A 1 64 ? -3.474 3.204 9.651 1.00 0.00 ? ? ? ? ? 64 ARG A C 6 ATOM 12482 O O . ARG A 1 64 ? -4.322 3.191 8.760 1.00 0.00 ? ? ? ? ? 64 ARG A O 6 ATOM 12483 C CB . ARG A 1 64 ? -4.937 4.495 11.205 1.00 0.00 ? ? ? ? ? 64 ARG A CB 6 ATOM 12484 C CG . ARG A 1 64 ? -5.458 3.253 11.931 1.00 0.00 ? ? ? ? ? 64 ARG A CG 6 ATOM 12485 C CD . ARG A 1 64 ? -6.498 3.631 12.987 1.00 0.00 ? ? ? ? ? 64 ARG A CD 6 ATOM 12486 N NE . ARG A 1 64 ? -7.808 3.036 12.642 1.00 0.00 ? ? ? ? ? 64 ARG A NE 6 ATOM 12487 C CZ . ARG A 1 64 ? -8.812 2.872 13.515 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 6 ATOM 12488 N NH1 . ARG A 1 64 ? -8.661 3.258 14.789 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 6 ATOM 12489 N NH2 . ARG A 1 64 ? -9.966 2.322 13.114 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 6 ATOM 12490 H H . ARG A 1 64 ? -3.548 6.058 9.631 1.00 0.00 ? ? ? ? ? 64 ARG A H 6 ATOM 12491 H HA . ARG A 1 64 ? -2.857 4.020 11.569 1.00 0.00 ? ? ? ? ? 64 ARG A HA 6 ATOM 12492 H HB2 . ARG A 1 64 ? -4.983 5.356 11.871 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 6 ATOM 12493 H HB3 . ARG A 1 64 ? -5.577 4.717 10.351 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 6 ATOM 12494 H HG2 . ARG A 1 64 ? -5.899 2.565 11.210 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 6 ATOM 12495 H HG3 . ARG A 1 64 ? -4.628 2.729 12.404 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 6 ATOM 12496 H HD2 . ARG A 1 64 ? -6.177 3.281 13.968 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 6 ATOM 12497 H HD3 . ARG A 1 64 ? -6.588 4.716 13.049 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 6 ATOM 12498 H HE . ARG A 1 64 ? -7.954 2.736 11.699 1.00 0.00 ? ? ? ? ? 64 ARG A HE 6 ATOM 12499 H HH11 . ARG A 1 64 ? -7.800 3.668 15.089 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 6 ATOM 12500 H HH12 . ARG A 1 64 ? -9.410 3.136 15.441 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 6 ATOM 12501 H HH21 . ARG A 1 64 ? -10.079 2.034 12.163 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 6 ATOM 12502 H HH22 . ARG A 1 64 ? -10.715 2.200 13.765 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 6 ATOM 12503 N N . VAL A 1 65 ? -2.494 2.320 9.766 1.00 0.00 ? ? ? ? ? 65 VAL A N 6 ATOM 12504 C CA . VAL A 1 65 ? -2.349 1.234 8.811 1.00 0.00 ? ? ? ? ? 65 VAL A CA 6 ATOM 12505 C C . VAL A 1 65 ? -2.976 -0.035 9.391 1.00 0.00 ? ? ? ? ? 65 VAL A C 6 ATOM 12506 O O . VAL A 1 65 ? -2.624 -0.460 10.490 1.00 0.00 ? ? ? ? ? 65 VAL A O 6 ATOM 12507 C CB . VAL A 1 65 ? -0.875 1.057 8.440 1.00 0.00 ? ? ? ? ? 65 VAL A CB 6 ATOM 12508 C CG1 . VAL A 1 65 ? -0.724 0.155 7.213 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 6 ATOM 12509 C CG2 . VAL A 1 65 ? -0.201 2.411 8.211 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 6 ATOM 12510 H H . VAL A 1 65 ? -1.807 2.338 10.493 1.00 0.00 ? ? ? ? ? 65 VAL A H 6 ATOM 12511 H HA . VAL A 1 65 ? -2.893 1.514 7.910 1.00 0.00 ? ? ? ? ? 65 VAL A HA 6 ATOM 12512 H HB . VAL A 1 65 ? -0.375 0.571 9.277 1.00 0.00 ? ? ? ? ? 65 VAL A HB 6 ATOM 12513 H HG11 . VAL A 1 65 ? 0.126 -0.513 7.356 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 6 ATOM 12514 H HG12 . VAL A 1 65 ? -1.631 -0.434 7.082 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 6 ATOM 12515 H HG13 . VAL A 1 65 ? -0.558 0.769 6.329 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 6 ATOM 12516 H HG21 . VAL A 1 65 ? 0.881 2.282 8.205 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 6 ATOM 12517 H HG22 . VAL A 1 65 ? -0.523 2.820 7.253 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 6 ATOM 12518 H HG23 . VAL A 1 65 ? -0.481 3.097 9.011 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 6 ATOM 12519 N N . LYS A 1 66 ? -3.895 -0.605 8.626 1.00 0.00 ? ? ? ? ? 66 LYS A N 6 ATOM 12520 C CA . LYS A 1 66 ? -4.574 -1.818 9.049 1.00 0.00 ? ? ? ? ? 66 LYS A CA 6 ATOM 12521 C C . LYS A 1 66 ? -5.230 -2.481 7.836 1.00 0.00 ? ? ? ? ? 66 LYS A C 6 ATOM 12522 O O . LYS A 1 66 ? -5.922 -1.821 7.062 1.00 0.00 ? ? ? ? ? 66 LYS A O 6 ATOM 12523 C CB . LYS A 1 66 ? -5.552 -1.515 10.187 1.00 0.00 ? ? ? ? ? 66 LYS A CB 6 ATOM 12524 C CG . LYS A 1 66 ? -6.390 -2.747 10.532 1.00 0.00 ? ? ? ? ? 66 LYS A CG 6 ATOM 12525 C CD . LYS A 1 66 ? -7.836 -2.356 10.846 1.00 0.00 ? ? ? ? ? 66 LYS A CD 6 ATOM 12526 C CE . LYS A 1 66 ? -8.771 -2.754 9.702 1.00 0.00 ? ? ? ? ? 66 LYS A CE 6 ATOM 12527 N NZ . LYS A 1 66 ? -10.152 -2.938 10.202 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 6 ATOM 12528 H H . LYS A 1 66 ? -4.176 -0.254 7.733 1.00 0.00 ? ? ? ? ? 66 LYS A H 6 ATOM 12529 H HA . LYS A 1 66 ? -3.818 -2.495 9.446 1.00 0.00 ? ? ? ? ? 66 LYS A HA 6 ATOM 12530 H HB2 . LYS A 1 66 ? -5.000 -1.187 11.068 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 6 ATOM 12531 H HB3 . LYS A 1 66 ? -6.207 -0.693 9.898 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 6 ATOM 12532 H HG2 . LYS A 1 66 ? -6.372 -3.449 9.699 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 6 ATOM 12533 H HG3 . LYS A 1 66 ? -5.954 -3.259 11.390 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 6 ATOM 12534 H HD2 . LYS A 1 66 ? -8.156 -2.842 11.768 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 6 ATOM 12535 H HD3 . LYS A 1 66 ? -7.897 -1.281 11.014 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 6 ATOM 12536 H HE2 . LYS A 1 66 ? -8.757 -1.985 8.930 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 6 ATOM 12537 H HE3 . LYS A 1 66 ? -8.419 -3.676 9.240 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 6 ATOM 12538 H HZ1 . LYS A 1 66 ? -10.259 -3.868 10.552 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 6 ATOM 12539 H HZ2 . LYS A 1 66 ? -10.330 -2.283 10.937 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 6 ATOM 12540 H HZ3 . LYS A 1 66 ? -10.800 -2.786 9.456 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 6 ATOM 12541 N N . PRO A 1 67 ? -4.982 -3.811 7.704 1.00 0.00 ? ? ? ? ? 67 PRO A N 6 ATOM 12542 C CA . PRO A 1 67 ? -4.151 -4.517 8.665 1.00 0.00 ? ? ? ? ? 67 PRO A CA 6 ATOM 12543 C C . PRO A 1 67 ? -2.672 -4.185 8.459 1.00 0.00 ? ? ? ? ? 67 PRO A C 6 ATOM 12544 O O . PRO A 1 67 ? -2.186 -4.177 7.328 1.00 0.00 ? ? ? ? ? 67 PRO A O 6 ATOM 12545 C CB . PRO A 1 67 ? -4.466 -5.988 8.452 1.00 0.00 ? ? ? ? ? 67 PRO A CB 6 ATOM 12546 C CG . PRO A 1 67 ? -5.105 -6.083 7.076 1.00 0.00 ? ? ? ? ? 67 PRO A CG 6 ATOM 12547 C CD . PRO A 1 67 ? -5.484 -4.677 6.641 1.00 0.00 ? ? ? ? ? 67 PRO A CD 6 ATOM 12548 H HA . PRO A 1 67 ? -4.370 -4.222 9.595 1.00 0.00 ? ? ? ? ? 67 PRO A HA 6 ATOM 12549 H HB2 . PRO A 1 67 ? -3.560 -6.593 8.504 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 6 ATOM 12550 H HB3 . PRO A 1 67 ? -5.141 -6.359 9.223 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 6 ATOM 12551 H HG2 . PRO A 1 67 ? -4.412 -6.530 6.363 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 6 ATOM 12552 H HG3 . PRO A 1 67 ? -5.987 -6.723 7.109 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 6 ATOM 12553 H HD2 . PRO A 1 67 ? -5.035 -4.425 5.680 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 6 ATOM 12554 H HD3 . PRO A 1 67 ? -6.563 -4.575 6.524 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 6 ATOM 12555 N N . SER A 1 68 ? -1.997 -3.921 9.568 1.00 0.00 ? ? ? ? ? 68 SER A N 6 ATOM 12556 C CA . SER A 1 68 ? -0.583 -3.590 9.522 1.00 0.00 ? ? ? ? ? 68 SER A CA 6 ATOM 12557 C C . SER A 1 68 ? 0.237 -4.702 10.180 1.00 0.00 ? ? ? ? ? 68 SER A C 6 ATOM 12558 O O . SER A 1 68 ? 1.077 -4.436 11.037 1.00 0.00 ? ? ? ? ? 68 SER A O 6 ATOM 12559 C CB . SER A 1 68 ? -0.308 -2.251 10.210 1.00 0.00 ? ? ? ? ? 68 SER A CB 6 ATOM 12560 O OG . SER A 1 68 ? -0.666 -2.276 11.589 1.00 0.00 ? ? ? ? ? 68 SER A OG 6 ATOM 12561 H H . SER A 1 68 ? -2.399 -3.930 10.483 1.00 0.00 ? ? ? ? ? 68 SER A H 6 ATOM 12562 H HA . SER A 1 68 ? -0.339 -3.510 8.463 1.00 0.00 ? ? ? ? ? 68 SER A HA 6 ATOM 12563 H HB2 . SER A 1 68 ? 0.750 -2.005 10.114 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 6 ATOM 12564 H HB3 . SER A 1 68 ? -0.866 -1.463 9.705 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 6 ATOM 12565 H HG . SER A 1 68 ? -1.654 -2.163 11.689 1.00 0.00 ? ? ? ? ? 68 SER A HG 6 ATOM 12566 N N . ASN A 1 69 ? -0.037 -5.926 9.752 1.00 0.00 ? ? ? ? ? 69 ASN A N 6 ATOM 12567 C CA . ASN A 1 69 ? 0.665 -7.080 10.288 1.00 0.00 ? ? ? ? ? 69 ASN A CA 6 ATOM 12568 C C . ASN A 1 69 ? -0.194 -8.331 10.090 1.00 0.00 ? ? ? ? ? 69 ASN A C 6 ATOM 12569 O O . ASN A 1 69 ? -1.070 -8.622 10.903 1.00 0.00 ? ? ? ? ? 69 ASN A O 6 ATOM 12570 C CB . ASN A 1 69 ? 0.925 -6.919 11.787 1.00 0.00 ? ? ? ? ? 69 ASN A CB 6 ATOM 12571 C CG . ASN A 1 69 ? 2.394 -6.581 12.055 1.00 0.00 ? ? ? ? ? 69 ASN A CG 6 ATOM 12572 O OD1 . ASN A 1 69 ? 3.118 -6.115 11.191 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 6 ATOM 12573 N ND2 . ASN A 1 69 ? 2.791 -6.842 13.297 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 6 ATOM 12574 H H . ASN A 1 69 ? -0.722 -6.135 9.054 1.00 0.00 ? ? ? ? ? 69 ASN A H 6 ATOM 12575 H HA . ASN A 1 69 ? 1.603 -7.127 9.736 1.00 0.00 ? ? ? ? ? 69 ASN A HA 6 ATOM 12576 H HB2 . ASN A 1 69 ? 0.288 -6.130 12.188 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 6 ATOM 12577 H HB3 . ASN A 1 69 ? 0.659 -7.839 12.307 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 6 ATOM 12578 H HD21 . ASN A 1 69 ? 2.145 -7.225 13.958 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 6 ATOM 12579 H HD22 . ASN A 1 69 ? 3.735 -6.656 13.570 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 6 ATOM 12580 N N . SER A 1 70 ? 0.087 -9.037 9.004 1.00 0.00 ? ? ? ? ? 70 SER A N 6 ATOM 12581 C CA . SER A 1 70 ? -0.649 -10.250 8.689 1.00 0.00 ? ? ? ? ? 70 SER A CA 6 ATOM 12582 C C . SER A 1 70 ? -0.068 -10.903 7.434 1.00 0.00 ? ? ? ? ? 70 SER A C 6 ATOM 12583 O O . SER A 1 70 ? 1.054 -10.596 7.032 1.00 0.00 ? ? ? ? ? 70 SER A O 6 ATOM 12584 C CB . SER A 1 70 ? -2.138 -9.955 8.493 1.00 0.00 ? ? ? ? ? 70 SER A CB 6 ATOM 12585 O OG . SER A 1 70 ? -2.956 -11.047 8.905 1.00 0.00 ? ? ? ? ? 70 SER A OG 6 ATOM 12586 H H . SER A 1 70 ? 0.801 -8.793 8.348 1.00 0.00 ? ? ? ? ? 70 SER A H 6 ATOM 12587 H HA . SER A 1 70 ? -0.519 -10.899 9.554 1.00 0.00 ? ? ? ? ? 70 SER A HA 6 ATOM 12588 H HB2 . SER A 1 70 ? -2.409 -9.065 9.060 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 6 ATOM 12589 H HB3 . SER A 1 70 ? -2.329 -9.735 7.443 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 6 ATOM 12590 H HG . SER A 1 70 ? -3.632 -11.253 8.198 1.00 0.00 ? ? ? ? ? 70 SER A HG 6 ATOM 12591 N N . SER A 1 71 ? -0.857 -11.792 6.848 1.00 0.00 ? ? ? ? ? 71 SER A N 6 ATOM 12592 C CA . SER A 1 71 ? -0.434 -12.491 5.647 1.00 0.00 ? ? ? ? ? 71 SER A CA 6 ATOM 12593 C C . SER A 1 71 ? -1.586 -12.548 4.642 1.00 0.00 ? ? ? ? ? 71 SER A C 6 ATOM 12594 O O . SER A 1 71 ? -2.750 -12.420 5.019 1.00 0.00 ? ? ? ? ? 71 SER A O 6 ATOM 12595 C CB . SER A 1 71 ? 0.054 -13.904 5.975 1.00 0.00 ? ? ? ? ? 71 SER A CB 6 ATOM 12596 O OG . SER A 1 71 ? -0.992 -14.726 6.483 1.00 0.00 ? ? ? ? ? 71 SER A OG 6 ATOM 12597 H H . SER A 1 71 ? -1.767 -12.036 7.181 1.00 0.00 ? ? ? ? ? 71 SER A H 6 ATOM 12598 H HA . SER A 1 71 ? 0.393 -11.905 5.248 1.00 0.00 ? ? ? ? ? 71 SER A HA 6 ATOM 12599 H HB2 . SER A 1 71 ? 0.471 -14.361 5.077 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 6 ATOM 12600 H HB3 . SER A 1 71 ? 0.860 -13.848 6.707 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 6 ATOM 12601 H HG . SER A 1 71 ? -1.745 -14.766 5.826 1.00 0.00 ? ? ? ? ? 71 SER A HG 6 ATOM 12602 N N . CYS A 1 72 ? -1.222 -12.740 3.383 1.00 0.00 ? ? ? ? ? 72 CYS A N 6 ATOM 12603 C CA . CYS A 1 72 ? -2.211 -12.816 2.321 1.00 0.00 ? ? ? ? ? 72 CYS A CA 6 ATOM 12604 C C . CYS A 1 72 ? -2.091 -14.185 1.649 1.00 0.00 ? ? ? ? ? 72 CYS A C 6 ATOM 12605 O O . CYS A 1 72 ? -1.042 -14.523 1.103 1.00 0.00 ? ? ? ? ? 72 CYS A O 6 ATOM 12606 C CB . CYS A 1 72 ? -2.052 -11.671 1.318 1.00 0.00 ? ? ? ? ? 72 CYS A CB 6 ATOM 12607 S SG . CYS A 1 72 ? -3.296 -11.830 -0.015 1.00 0.00 ? ? ? ? ? 72 CYS A SG 6 ATOM 12608 H H . CYS A 1 72 ? -0.273 -12.844 3.085 1.00 0.00 ? ? ? ? ? 72 CYS A H 6 ATOM 12609 H HA . CYS A 1 72 ? -3.187 -12.700 2.793 1.00 0.00 ? ? ? ? ? 72 CYS A HA 6 ATOM 12610 H HB2 . CYS A 1 72 ? -2.170 -10.714 1.824 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 6 ATOM 12611 H HB3 . CYS A 1 72 ? -1.048 -11.686 0.893 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 6 ATOM 12612 H HG . CYS A 1 72 ? -2.781 -12.931 -0.555 1.00 0.00 ? ? ? ? ? 72 CYS A HG 6 ATOM 12613 N N . ASP A 1 73 ? -3.181 -14.936 1.710 1.00 0.00 ? ? ? ? ? 73 ASP A N 6 ATOM 12614 C CA . ASP A 1 73 ? -3.211 -16.261 1.114 1.00 0.00 ? ? ? ? ? 73 ASP A CA 6 ATOM 12615 C C . ASP A 1 73 ? -2.818 -16.161 -0.361 1.00 0.00 ? ? ? ? ? 73 ASP A C 6 ATOM 12616 O O . ASP A 1 73 ? -2.858 -15.079 -0.946 1.00 0.00 ? ? ? ? ? 73 ASP A O 6 ATOM 12617 C CB . ASP A 1 73 ? -4.613 -16.867 1.190 1.00 0.00 ? ? ? ? ? 73 ASP A CB 6 ATOM 12618 C CG . ASP A 1 73 ? -4.971 -17.503 2.535 1.00 0.00 ? ? ? ? ? 73 ASP A CG 6 ATOM 12619 O OD1 . ASP A 1 73 ? -5.810 -18.429 2.519 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 6 ATOM 12620 O OD2 . ASP A 1 73 ? -4.397 -17.049 3.548 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 6 ATOM 12621 H H . ASP A 1 73 ? -4.030 -14.654 2.155 1.00 0.00 ? ? ? ? ? 73 ASP A H 6 ATOM 12622 H HA . ASP A 1 73 ? -2.503 -16.852 1.695 1.00 0.00 ? ? ? ? ? 73 ASP A HA 6 ATOM 12623 H HB2 . ASP A 1 73 ? -5.342 -16.088 0.968 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 6 ATOM 12624 H HB3 . ASP A 1 73 ? -4.708 -17.624 0.411 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 6 ATOM 12625 N N . PRO A 1 74 ? -2.438 -17.333 -0.936 1.00 0.00 ? ? ? ? ? 74 PRO A N 6 ATOM 12626 C CA . PRO A 1 74 ? -2.039 -17.388 -2.332 1.00 0.00 ? ? ? ? ? 74 PRO A CA 6 ATOM 12627 C C . PRO A 1 74 ? -3.255 -17.291 -3.255 1.00 0.00 ? ? ? ? ? 74 PRO A C 6 ATOM 12628 O O . PRO A 1 74 ? -4.297 -17.883 -2.978 1.00 0.00 ? ? ? ? ? 74 PRO A O 6 ATOM 12629 C CB . PRO A 1 74 ? -1.288 -18.702 -2.475 1.00 0.00 ? ? ? ? ? 74 PRO A CB 6 ATOM 12630 C CG . PRO A 1 74 ? -1.694 -19.547 -1.278 1.00 0.00 ? ? ? ? ? 74 PRO A CG 6 ATOM 12631 C CD . PRO A 1 74 ? -2.379 -18.633 -0.274 1.00 0.00 ? ? ? ? ? 74 PRO A CD 6 ATOM 12632 H HA . PRO A 1 74 ? -1.461 -16.604 -2.558 1.00 0.00 ? ? ? ? ? 74 PRO A HA 6 ATOM 12633 H HB2 . PRO A 1 74 ? -1.547 -19.199 -3.410 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 6 ATOM 12634 H HB3 . PRO A 1 74 ? -0.211 -18.537 -2.490 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 6 ATOM 12635 H HG2 . PRO A 1 74 ? -2.366 -20.347 -1.586 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 6 ATOM 12636 H HG3 . PRO A 1 74 ? -0.820 -20.019 -0.831 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 6 ATOM 12637 H HD2 . PRO A 1 74 ? -3.375 -18.996 -0.024 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 6 ATOM 12638 H HD3 . PRO A 1 74 ? -1.816 -18.578 0.658 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 6 ATOM 12639 N N . GLY A 1 75 ? -3.083 -16.538 -4.332 1.00 0.00 ? ? ? ? ? 75 GLY A N 6 ATOM 12640 C CA . GLY A 1 75 ? -4.153 -16.356 -5.296 1.00 0.00 ? ? ? ? ? 75 GLY A CA 6 ATOM 12641 C C . GLY A 1 75 ? -5.296 -15.533 -4.698 1.00 0.00 ? ? ? ? ? 75 GLY A C 6 ATOM 12642 O O . GLY A 1 75 ? -6.457 -15.721 -5.059 1.00 0.00 ? ? ? ? ? 75 GLY A O 6 ATOM 12643 H H . GLY A 1 75 ? -2.232 -16.060 -4.549 1.00 0.00 ? ? ? ? ? 75 GLY A H 6 ATOM 12644 H HA2 . GLY A 1 75 ? -3.767 -15.855 -6.184 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 6 ATOM 12645 H HA3 . GLY A 1 75 ? -4.529 -17.328 -5.617 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 6 ATOM 12646 N N . ALA A 1 76 ? -4.928 -14.639 -3.793 1.00 0.00 ? ? ? ? ? 76 ALA A N 6 ATOM 12647 C CA . ALA A 1 76 ? -5.908 -13.787 -3.140 1.00 0.00 ? ? ? ? ? 76 ALA A CA 6 ATOM 12648 C C . ALA A 1 76 ? -5.379 -12.352 -3.093 1.00 0.00 ? ? ? ? ? 76 ALA A C 6 ATOM 12649 O O . ALA A 1 76 ? -4.289 -12.072 -3.589 1.00 0.00 ? ? ? ? ? 76 ALA A O 6 ATOM 12650 C CB . ALA A 1 76 ? -6.219 -14.339 -1.748 1.00 0.00 ? ? ? ? ? 76 ALA A CB 6 ATOM 12651 H H . ALA A 1 76 ? -3.982 -14.492 -3.504 1.00 0.00 ? ? ? ? ? 76 ALA A H 6 ATOM 12652 H HA . ALA A 1 76 ? -6.819 -13.810 -3.739 1.00 0.00 ? ? ? ? ? 76 ALA A HA 6 ATOM 12653 H HB1 . ALA A 1 76 ? -7.094 -13.831 -1.343 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 6 ATOM 12654 H HB2 . ALA A 1 76 ? -6.420 -15.408 -1.818 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 6 ATOM 12655 H HB3 . ALA A 1 76 ? -5.365 -14.172 -1.092 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 6 ATOM 12656 N N . SER A 1 77 ? -6.176 -11.481 -2.492 1.00 0.00 ? ? ? ? ? 77 SER A N 6 ATOM 12657 C CA . SER A 1 77 ? -5.801 -10.082 -2.374 1.00 0.00 ? ? ? ? ? 77 SER A CA 6 ATOM 12658 C C . SER A 1 77 ? -6.287 -9.522 -1.036 1.00 0.00 ? ? ? ? ? 77 SER A C 6 ATOM 12659 O O . SER A 1 77 ? -7.421 -9.771 -0.629 1.00 0.00 ? ? ? ? ? 77 SER A O 6 ATOM 12660 C CB . SER A 1 77 ? -6.371 -9.259 -3.532 1.00 0.00 ? ? ? ? ? 77 SER A CB 6 ATOM 12661 O OG . SER A 1 77 ? -7.689 -9.672 -3.882 1.00 0.00 ? ? ? ? ? 77 SER A OG 6 ATOM 12662 H H . SER A 1 77 ? -7.061 -11.717 -2.092 1.00 0.00 ? ? ? ? ? 77 SER A H 6 ATOM 12663 H HA . SER A 1 77 ? -4.713 -10.069 -2.422 1.00 0.00 ? ? ? ? ? 77 SER A HA 6 ATOM 12664 H HB2 . SER A 1 77 ? -6.383 -8.205 -3.256 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 6 ATOM 12665 H HB3 . SER A 1 77 ? -5.718 -9.354 -4.399 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 6 ATOM 12666 H HG . SER A 1 77 ? -7.654 -10.532 -4.393 1.00 0.00 ? ? ? ? ? 77 SER A HG 6 ATOM 12667 N N . ILE A 1 78 ? -5.405 -8.775 -0.388 1.00 0.00 ? ? ? ? ? 78 ILE A N 6 ATOM 12668 C CA . ILE A 1 78 ? -5.729 -8.177 0.896 1.00 0.00 ? ? ? ? ? 78 ILE A CA 6 ATOM 12669 C C . ILE A 1 78 ? -5.991 -6.682 0.706 1.00 0.00 ? ? ? ? ? 78 ILE A C 6 ATOM 12670 O O . ILE A 1 78 ? -5.760 -6.140 -0.374 1.00 0.00 ? ? ? ? ? 78 ILE A O 6 ATOM 12671 C CB . ILE A 1 78 ? -4.637 -8.485 1.922 1.00 0.00 ? ? ? ? ? 78 ILE A CB 6 ATOM 12672 C CG1 . ILE A 1 78 ? -5.203 -8.484 3.343 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 6 ATOM 12673 C CG2 . ILE A 1 78 ? -3.458 -7.521 1.774 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 6 ATOM 12674 C CD1 . ILE A 1 78 ? -4.680 -9.679 4.142 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 6 ATOM 12675 H H . ILE A 1 78 ? -4.485 -8.577 -0.726 1.00 0.00 ? ? ? ? ? 78 ILE A H 6 ATOM 12676 H HA . ILE A 1 78 ? -6.647 -8.646 1.252 1.00 0.00 ? ? ? ? ? 78 ILE A HA 6 ATOM 12677 H HB . ILE A 1 78 ? -4.258 -9.488 1.727 1.00 0.00 ? ? ? ? ? 78 ILE A HB 6 ATOM 12678 H HG12 . ILE A 1 78 ? -4.929 -7.557 3.847 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 6 ATOM 12679 H HG13 . ILE A 1 78 ? -6.292 -8.516 3.305 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 6 ATOM 12680 H HG21 . ILE A 1 78 ? -2.528 -8.049 1.985 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 6 ATOM 12681 H HG22 . ILE A 1 78 ? -3.432 -7.132 0.755 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 6 ATOM 12682 H HG23 . ILE A 1 78 ? -3.574 -6.694 2.475 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 6 ATOM 12683 H HD11 . ILE A 1 78 ? -4.244 -9.328 5.078 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 6 ATOM 12684 H HD12 . ILE A 1 78 ? -5.503 -10.360 4.358 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 6 ATOM 12685 H HD13 . ILE A 1 78 ? -3.920 -10.201 3.561 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 6 ATOM 12686 N N . ASP A 1 79 ? -6.469 -6.057 1.772 1.00 0.00 ? ? ? ? ? 79 ASP A N 6 ATOM 12687 C CA . ASP A 1 79 ? -6.764 -4.635 1.737 1.00 0.00 ? ? ? ? ? 79 ASP A CA 6 ATOM 12688 C C . ASP A 1 79 ? -6.147 -3.959 2.962 1.00 0.00 ? ? ? ? ? 79 ASP A C 6 ATOM 12689 O O . ASP A 1 79 ? -6.516 -4.264 4.095 1.00 0.00 ? ? ? ? ? 79 ASP A O 6 ATOM 12690 C CB . ASP A 1 79 ? -8.273 -4.385 1.769 1.00 0.00 ? ? ? ? ? 79 ASP A CB 6 ATOM 12691 C CG . ASP A 1 79 ? -8.940 -4.626 3.124 1.00 0.00 ? ? ? ? ? 79 ASP A CG 6 ATOM 12692 O OD1 . ASP A 1 79 ? -9.490 -5.736 3.296 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 6 ATOM 12693 O OD2 . ASP A 1 79 ? -8.885 -3.697 3.958 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 6 ATOM 12694 H H . ASP A 1 79 ? -6.654 -6.505 2.647 1.00 0.00 ? ? ? ? ? 79 ASP A H 6 ATOM 12695 H HA . ASP A 1 79 ? -6.334 -4.276 0.802 1.00 0.00 ? ? ? ? ? 79 ASP A HA 6 ATOM 12696 H HB2 . ASP A 1 79 ? -8.462 -3.354 1.466 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 6 ATOM 12697 H HB3 . ASP A 1 79 ? -8.749 -5.026 1.027 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 6 ATOM 12698 N N . ILE A 1 80 ? -5.217 -3.054 2.694 1.00 0.00 ? ? ? ? ? 80 ILE A N 6 ATOM 12699 C CA . ILE A 1 80 ? -4.544 -2.333 3.762 1.00 0.00 ? ? ? ? ? 80 ILE A CA 6 ATOM 12700 C C . ILE A 1 80 ? -4.922 -0.852 3.687 1.00 0.00 ? ? ? ? ? 80 ILE A C 6 ATOM 12701 O O . ILE A 1 80 ? -4.452 -0.131 2.808 1.00 0.00 ? ? ? ? ? 80 ILE A O 6 ATOM 12702 C CB . ILE A 1 80 ? -3.036 -2.586 3.712 1.00 0.00 ? ? ? ? ? 80 ILE A CB 6 ATOM 12703 C CG1 . ILE A 1 80 ? -2.734 -4.003 3.220 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 6 ATOM 12704 C CG2 . ILE A 1 80 ? -2.387 -2.300 5.068 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 6 ATOM 12705 C CD1 . ILE A 1 80 ? -3.183 -5.047 4.244 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 6 ATOM 12706 H H . ILE A 1 80 ? -4.922 -2.813 1.770 1.00 0.00 ? ? ? ? ? 80 ILE A H 6 ATOM 12707 H HA . ILE A 1 80 ? -4.908 -2.736 4.707 1.00 0.00 ? ? ? ? ? 80 ILE A HA 6 ATOM 12708 H HB . ILE A 1 80 ? -2.597 -1.895 2.993 1.00 0.00 ? ? ? ? ? 80 ILE A HB 6 ATOM 12709 H HG12 . ILE A 1 80 ? -3.241 -4.178 2.271 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 6 ATOM 12710 H HG13 . ILE A 1 80 ? -1.665 -4.107 3.034 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 6 ATOM 12711 H HG21 . ILE A 1 80 ? -1.703 -3.109 5.321 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 6 ATOM 12712 H HG22 . ILE A 1 80 ? -1.837 -1.361 5.016 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 6 ATOM 12713 H HG23 . ILE A 1 80 ? -3.161 -2.226 5.832 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 6 ATOM 12714 H HD11 . ILE A 1 80 ? -3.055 -4.648 5.250 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 6 ATOM 12715 H HD12 . ILE A 1 80 ? -4.234 -5.288 4.080 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 6 ATOM 12716 H HD13 . ILE A 1 80 ? -2.582 -5.949 4.131 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 6 ATOM 12717 N N . ILE A 1 81 ? -5.768 -0.443 4.621 1.00 0.00 ? ? ? ? ? 81 ILE A N 6 ATOM 12718 C CA . ILE A 1 81 ? -6.214 0.939 4.673 1.00 0.00 ? ? ? ? ? 81 ILE A CA 6 ATOM 12719 C C . ILE A 1 81 ? -5.121 1.800 5.310 1.00 0.00 ? ? ? ? ? 81 ILE A C 6 ATOM 12720 O O . ILE A 1 81 ? -4.399 1.339 6.192 1.00 0.00 ? ? ? ? ? 81 ILE A O 6 ATOM 12721 C CB . ILE A 1 81 ? -7.567 1.039 5.380 1.00 0.00 ? ? ? ? ? 81 ILE A CB 6 ATOM 12722 C CG1 . ILE A 1 81 ? -8.705 0.616 4.450 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 6 ATOM 12723 C CG2 . ILE A 1 81 ? -7.784 2.442 5.951 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 6 ATOM 12724 C CD1 . ILE A 1 81 ? -8.797 -0.908 4.353 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 6 ATOM 12725 H H . ILE A 1 81 ? -6.146 -1.036 5.333 1.00 0.00 ? ? ? ? ? 81 ILE A H 6 ATOM 12726 H HA . ILE A 1 81 ? -6.362 1.273 3.646 1.00 0.00 ? ? ? ? ? 81 ILE A HA 6 ATOM 12727 H HB . ILE A 1 81 ? -7.564 0.346 6.222 1.00 0.00 ? ? ? ? ? 81 ILE A HB 6 ATOM 12728 H HG12 . ILE A 1 81 ? -9.649 1.018 4.818 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 6 ATOM 12729 H HG13 . ILE A 1 81 ? -8.544 1.038 3.458 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 6 ATOM 12730 H HG21 . ILE A 1 81 ? -7.627 3.182 5.167 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 6 ATOM 12731 H HG22 . ILE A 1 81 ? -8.803 2.526 6.331 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 6 ATOM 12732 H HG23 . ILE A 1 81 ? -7.078 2.617 6.763 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 6 ATOM 12733 H HD11 . ILE A 1 81 ? -8.671 -1.214 3.314 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 6 ATOM 12734 H HD12 . ILE A 1 81 ? -8.013 -1.358 4.962 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 6 ATOM 12735 H HD13 . ILE A 1 81 ? -9.771 -1.237 4.713 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 6 ATOM 12736 N N . VAL A 1 82 ? -5.036 3.035 4.838 1.00 0.00 ? ? ? ? ? 82 VAL A N 6 ATOM 12737 C CA . VAL A 1 82 ? -4.043 3.965 5.351 1.00 0.00 ? ? ? ? ? 82 VAL A CA 6 ATOM 12738 C C . VAL A 1 82 ? -4.663 5.360 5.453 1.00 0.00 ? ? ? ? ? 82 VAL A C 6 ATOM 12739 O O . VAL A 1 82 ? -4.727 6.088 4.464 1.00 0.00 ? ? ? ? ? 82 VAL A O 6 ATOM 12740 C CB . VAL A 1 82 ? -2.791 3.929 4.473 1.00 0.00 ? ? ? ? ? 82 VAL A CB 6 ATOM 12741 C CG1 . VAL A 1 82 ? -1.840 5.074 4.829 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 6 ATOM 12742 C CG2 . VAL A 1 82 ? -2.084 2.577 4.580 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 6 ATOM 12743 H H . VAL A 1 82 ? -5.627 3.402 4.121 1.00 0.00 ? ? ? ? ? 82 VAL A H 6 ATOM 12744 H HA . VAL A 1 82 ? -3.765 3.630 6.350 1.00 0.00 ? ? ? ? ? 82 VAL A HA 6 ATOM 12745 H HB . VAL A 1 82 ? -3.103 4.063 3.438 1.00 0.00 ? ? ? ? ? 82 VAL A HB 6 ATOM 12746 H HG11 . VAL A 1 82 ? -1.224 4.784 5.680 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 6 ATOM 12747 H HG12 . VAL A 1 82 ? -1.199 5.293 3.975 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 6 ATOM 12748 H HG13 . VAL A 1 82 ? -2.419 5.961 5.085 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 6 ATOM 12749 H HG21 . VAL A 1 82 ? -1.911 2.339 5.630 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 6 ATOM 12750 H HG22 . VAL A 1 82 ? -2.708 1.804 4.131 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 6 ATOM 12751 H HG23 . VAL A 1 82 ? -1.129 2.623 4.056 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 6 ATOM 12752 N N . SER A 1 83 ? -5.102 5.690 6.659 1.00 0.00 ? ? ? ? ? 83 SER A N 6 ATOM 12753 C CA . SER A 1 83 ? -5.714 6.986 6.903 1.00 0.00 ? ? ? ? ? 83 SER A CA 6 ATOM 12754 C C . SER A 1 83 ? -4.803 7.835 7.792 1.00 0.00 ? ? ? ? ? 83 SER A C 6 ATOM 12755 O O . SER A 1 83 ? -4.410 7.404 8.875 1.00 0.00 ? ? ? ? ? 83 SER A O 6 ATOM 12756 C CB . SER A 1 83 ? -7.092 6.830 7.549 1.00 0.00 ? ? ? ? ? 83 SER A CB 6 ATOM 12757 O OG . SER A 1 83 ? -7.323 7.812 8.556 1.00 0.00 ? ? ? ? ? 83 SER A OG 6 ATOM 12758 H H . SER A 1 83 ? -5.045 5.092 7.458 1.00 0.00 ? ? ? ? ? 83 SER A H 6 ATOM 12759 H HA . SER A 1 83 ? -5.824 7.443 5.920 1.00 0.00 ? ? ? ? ? 83 SER A HA 6 ATOM 12760 H HB2 . SER A 1 83 ? -7.863 6.909 6.782 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 6 ATOM 12761 H HB3 . SER A 1 83 ? -7.178 5.836 7.986 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 6 ATOM 12762 H HG . SER A 1 83 ? -6.801 7.587 9.379 1.00 0.00 ? ? ? ? ? 83 SER A HG 6 ATOM 12763 N N . PRO A 1 84 ? -4.487 9.058 7.289 1.00 0.00 ? ? ? ? ? 84 PRO A N 6 ATOM 12764 C CA . PRO A 1 84 ? -3.631 9.972 8.025 1.00 0.00 ? ? ? ? ? 84 PRO A CA 6 ATOM 12765 C C . PRO A 1 84 ? -4.385 10.610 9.194 1.00 0.00 ? ? ? ? ? 84 PRO A C 6 ATOM 12766 O O . PRO A 1 84 ? -5.243 11.467 8.989 1.00 0.00 ? ? ? ? ? 84 PRO A O 6 ATOM 12767 C CB . PRO A 1 84 ? -3.162 10.988 6.996 1.00 0.00 ? ? ? ? ? 84 PRO A CB 6 ATOM 12768 C CG . PRO A 1 84 ? -4.135 10.882 5.833 1.00 0.00 ? ? ? ? ? 84 PRO A CG 6 ATOM 12769 C CD . PRO A 1 84 ? -4.935 9.602 6.010 1.00 0.00 ? ? ? ? ? 84 PRO A CD 6 ATOM 12770 H HA . PRO A 1 84 ? -2.864 9.476 8.433 1.00 0.00 ? ? ? ? ? 84 PRO A HA 6 ATOM 12771 H HB2 . PRO A 1 84 ? -3.161 11.995 7.413 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 6 ATOM 12772 H HB3 . PRO A 1 84 ? -2.143 10.775 6.674 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 6 ATOM 12773 H HG2 . PRO A 1 84 ? -4.798 11.746 5.809 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 6 ATOM 12774 H HG3 . PRO A 1 84 ? -3.596 10.867 4.885 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 6 ATOM 12775 H HD2 . PRO A 1 84 ? -6.007 9.803 6.019 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 6 ATOM 12776 H HD3 . PRO A 1 84 ? -4.749 8.902 5.195 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 6 ATOM 12777 N N . HIS A 1 85 ? -4.038 10.166 10.393 1.00 0.00 ? ? ? ? ? 85 HIS A N 6 ATOM 12778 C CA . HIS A 1 85 ? -4.672 10.682 11.594 1.00 0.00 ? ? ? ? ? 85 HIS A CA 6 ATOM 12779 C C . HIS A 1 85 ? -6.168 10.880 11.341 1.00 0.00 ? ? ? ? ? 85 HIS A C 6 ATOM 12780 O O . HIS A 1 85 ? -6.734 10.267 10.437 1.00 0.00 ? ? ? ? ? 85 HIS A O 6 ATOM 12781 C CB . HIS A 1 85 ? -3.977 11.960 12.068 1.00 0.00 ? ? ? ? ? 85 HIS A CB 6 ATOM 12782 C CG . HIS A 1 85 ? -3.445 11.883 13.480 1.00 0.00 ? ? ? ? ? 85 HIS A CG 6 ATOM 12783 N ND1 . HIS A 1 85 ? -4.270 11.806 14.588 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 6 ATOM 12784 C CD2 . HIS A 1 85 ? -2.165 11.870 13.950 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 6 ATOM 12785 C CE1 . HIS A 1 85 ? -3.510 11.751 15.672 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 6 ATOM 12786 N NE2 . HIS A 1 85 ? -2.206 11.791 15.274 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 6 ATOM 12787 H H . HIS A 1 85 ? -3.339 9.468 10.550 1.00 0.00 ? ? ? ? ? 85 HIS A H 6 ATOM 12788 H HA . HIS A 1 85 ? -4.540 9.926 12.367 1.00 0.00 ? ? ? ? ? 85 HIS A HA 6 ATOM 12789 H HB2 . HIS A 1 85 ? -3.153 12.186 11.392 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 6 ATOM 12790 H HB3 . HIS A 1 85 ? -4.680 12.790 12.001 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 6 ATOM 12791 H HD1 . HIS A 1 85 ? -5.270 11.794 14.574 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 6 ATOM 12792 H HD2 . HIS A 1 85 ? -1.262 11.917 13.341 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 6 ATOM 12793 H HE1 . HIS A 1 85 ? -3.864 11.684 16.701 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 6 ATOM 12794 N N . GLY A 1 86 ? -6.765 11.738 12.155 1.00 0.00 ? ? ? ? ? 86 GLY A N 6 ATOM 12795 C CA . GLY A 1 86 ? -8.184 12.023 12.031 1.00 0.00 ? ? ? ? ? 86 GLY A CA 6 ATOM 12796 C C . GLY A 1 86 ? -8.440 13.532 12.007 1.00 0.00 ? ? ? ? ? 86 GLY A C 6 ATOM 12797 O O . GLY A 1 86 ? -9.403 14.011 12.604 1.00 0.00 ? ? ? ? ? 86 GLY A O 6 ATOM 12798 H H . GLY A 1 86 ? -6.297 12.232 12.888 1.00 0.00 ? ? ? ? ? 86 GLY A H 6 ATOM 12799 H HA2 . GLY A 1 86 ? -8.571 11.571 11.117 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 6 ATOM 12800 H HA3 . GLY A 1 86 ? -8.724 11.572 12.863 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 6 ATOM 12801 N N . GLY A 1 87 ? -7.560 14.238 11.312 1.00 0.00 ? ? ? ? ? 87 GLY A N 6 ATOM 12802 C CA . GLY A 1 87 ? -7.678 15.682 11.204 1.00 0.00 ? ? ? ? ? 87 GLY A CA 6 ATOM 12803 C C . GLY A 1 87 ? -6.605 16.252 10.274 1.00 0.00 ? ? ? ? ? 87 GLY A C 6 ATOM 12804 O O . GLY A 1 87 ? -6.919 16.949 9.311 1.00 0.00 ? ? ? ? ? 87 GLY A O 6 ATOM 12805 H H . GLY A 1 87 ? -6.780 13.840 10.830 1.00 0.00 ? ? ? ? ? 87 GLY A H 6 ATOM 12806 H HA2 . GLY A 1 87 ? -8.667 15.942 10.826 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 6 ATOM 12807 H HA3 . GLY A 1 87 ? -7.586 16.134 12.192 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 6 ATOM 12808 N N . LEU A 1 88 ? -5.360 15.933 10.595 1.00 0.00 ? ? ? ? ? 88 LEU A N 6 ATOM 12809 C CA . LEU A 1 88 ? -4.238 16.404 9.801 1.00 0.00 ? ? ? ? ? 88 LEU A CA 6 ATOM 12810 C C . LEU A 1 88 ? -4.392 15.906 8.362 1.00 0.00 ? ? ? ? ? 88 LEU A C 6 ATOM 12811 O O . LEU A 1 88 ? -5.458 15.427 7.979 1.00 0.00 ? ? ? ? ? 88 LEU A O 6 ATOM 12812 C CB . LEU A 1 88 ? -2.913 16.002 10.452 1.00 0.00 ? ? ? ? ? 88 LEU A CB 6 ATOM 12813 C CG . LEU A 1 88 ? -2.698 14.502 10.664 1.00 0.00 ? ? ? ? ? 88 LEU A CG 6 ATOM 12814 C CD1 . LEU A 1 88 ? -2.052 13.862 9.433 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 6 ATOM 12815 C CD2 . LEU A 1 88 ? -1.893 14.238 11.937 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 6 ATOM 12816 H H . LEU A 1 88 ? -5.112 15.366 11.380 1.00 0.00 ? ? ? ? ? 88 LEU A H 6 ATOM 12817 H HA . LEU A 1 88 ? -4.277 17.494 9.795 1.00 0.00 ? ? ? ? ? 88 LEU A HA 6 ATOM 12818 H HB2 . LEU A 1 88 ? -2.098 16.383 9.837 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 6 ATOM 12819 H HB3 . LEU A 1 88 ? -2.841 16.499 11.419 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 6 ATOM 12820 H HG . LEU A 1 88 ? -3.673 14.033 10.796 1.00 0.00 ? ? ? ? ? 88 LEU A HG 6 ATOM 12821 H HD11 . LEU A 1 88 ? -1.403 14.589 8.945 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 6 ATOM 12822 H HD12 . LEU A 1 88 ? -1.464 12.997 9.741 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 6 ATOM 12823 H HD13 . LEU A 1 88 ? -2.829 13.544 8.739 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 6 ATOM 12824 H HD21 . LEU A 1 88 ? -1.161 15.033 12.076 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 6 ATOM 12825 H HD22 . LEU A 1 88 ? -2.566 14.211 12.794 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 6 ATOM 12826 H HD23 . LEU A 1 88 ? -1.378 13.281 11.849 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 6 ATOM 12827 N N . THR A 1 89 ? -3.313 16.037 7.606 1.00 0.00 ? ? ? ? ? 89 THR A N 6 ATOM 12828 C CA . THR A 1 89 ? -3.315 15.606 6.218 1.00 0.00 ? ? ? ? ? 89 THR A CA 6 ATOM 12829 C C . THR A 1 89 ? -2.011 14.880 5.883 1.00 0.00 ? ? ? ? ? 89 THR A C 6 ATOM 12830 O O . THR A 1 89 ? -1.094 14.833 6.702 1.00 0.00 ? ? ? ? ? 89 THR A O 6 ATOM 12831 C CB . THR A 1 89 ? -3.568 16.834 5.342 1.00 0.00 ? ? ? ? ? 89 THR A CB 6 ATOM 12832 O OG1 . THR A 1 89 ? -3.192 16.411 4.034 1.00 0.00 ? ? ? ? ? 89 THR A OG1 6 ATOM 12833 C CG2 . THR A 1 89 ? -2.607 17.984 5.652 1.00 0.00 ? ? ? ? ? 89 THR A CG2 6 ATOM 12834 H H . THR A 1 89 ? -2.450 16.428 7.925 1.00 0.00 ? ? ? ? ? 89 THR A H 6 ATOM 12835 H HA . THR A 1 89 ? -4.124 14.889 6.082 1.00 0.00 ? ? ? ? ? 89 THR A HA 6 ATOM 12836 H HB . THR A 1 89 ? -4.605 17.161 5.421 1.00 0.00 ? ? ? ? ? 89 THR A HB 6 ATOM 12837 H HG1 . THR A 1 89 ? -3.517 17.070 3.355 1.00 0.00 ? ? ? ? ? 89 THR A HG1 6 ATOM 12838 H HG21 . THR A 1 89 ? -1.582 17.613 5.641 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 6 ATOM 12839 H HG22 . THR A 1 89 ? -2.720 18.765 4.900 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 6 ATOM 12840 H HG23 . THR A 1 89 ? -2.836 18.392 6.637 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 6 ATOM 12841 N N . VAL A 1 90 ? -1.969 14.330 4.678 1.00 0.00 ? ? ? ? ? 90 VAL A N 6 ATOM 12842 C CA . VAL A 1 90 ? -0.792 13.609 4.225 1.00 0.00 ? ? ? ? ? 90 VAL A CA 6 ATOM 12843 C C . VAL A 1 90 ? 0.002 14.491 3.261 1.00 0.00 ? ? ? ? ? 90 VAL A C 6 ATOM 12844 O O . VAL A 1 90 ? -0.577 15.168 2.412 1.00 0.00 ? ? ? ? ? 90 VAL A O 6 ATOM 12845 C CB . VAL A 1 90 ? -1.205 12.270 3.609 1.00 0.00 ? ? ? ? ? 90 VAL A CB 6 ATOM 12846 C CG1 . VAL A 1 90 ? -2.109 12.482 2.393 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 6 ATOM 12847 C CG2 . VAL A 1 90 ? 0.023 11.435 3.240 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 6 ATOM 12848 H H . VAL A 1 90 ? -2.719 14.373 4.018 1.00 0.00 ? ? ? ? ? 90 VAL A H 6 ATOM 12849 H HA . VAL A 1 90 ? -0.176 13.401 5.100 1.00 0.00 ? ? ? ? ? 90 VAL A HA 6 ATOM 12850 H HB . VAL A 1 90 ? -1.773 11.718 4.357 1.00 0.00 ? ? ? ? ? 90 VAL A HB 6 ATOM 12851 H HG11 . VAL A 1 90 ? -1.735 13.319 1.803 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 6 ATOM 12852 H HG12 . VAL A 1 90 ? -2.113 11.580 1.781 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 6 ATOM 12853 H HG13 . VAL A 1 90 ? -3.123 12.699 2.728 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 6 ATOM 12854 H HG21 . VAL A 1 90 ? 0.066 10.551 3.876 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 6 ATOM 12855 H HG22 . VAL A 1 90 ? -0.046 11.128 2.196 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 6 ATOM 12856 H HG23 . VAL A 1 90 ? 0.925 12.031 3.384 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 6 ATOM 12857 N N . SER A 1 91 ? 1.317 14.456 3.423 1.00 0.00 ? ? ? ? ? 91 SER A N 6 ATOM 12858 C CA . SER A 1 91 ? 2.197 15.245 2.578 1.00 0.00 ? ? ? ? ? 91 SER A CA 6 ATOM 12859 C C . SER A 1 91 ? 3.225 14.336 1.901 1.00 0.00 ? ? ? ? ? 91 SER A C 6 ATOM 12860 O O . SER A 1 91 ? 3.249 13.131 2.145 1.00 0.00 ? ? ? ? ? 91 SER A O 6 ATOM 12861 C CB . SER A 1 91 ? 2.903 16.337 3.384 1.00 0.00 ? ? ? ? ? 91 SER A CB 6 ATOM 12862 O OG . SER A 1 91 ? 1.978 17.175 4.072 1.00 0.00 ? ? ? ? ? 91 SER A OG 6 ATOM 12863 H H . SER A 1 91 ? 1.780 13.903 4.116 1.00 0.00 ? ? ? ? ? 91 SER A H 6 ATOM 12864 H HA . SER A 1 91 ? 1.546 15.706 1.835 1.00 0.00 ? ? ? ? ? 91 SER A HA 6 ATOM 12865 H HB2 . SER A 1 91 ? 3.579 15.875 4.104 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 6 ATOM 12866 H HB3 . SER A 1 91 ? 3.514 16.943 2.716 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 6 ATOM 12867 H HG . SER A 1 91 ? 1.350 16.617 4.616 1.00 0.00 ? ? ? ? ? 91 SER A HG 6 ATOM 12868 N N . ALA A 1 92 ? 4.050 14.949 1.065 1.00 0.00 ? ? ? ? ? 92 ALA A N 6 ATOM 12869 C CA . ALA A 1 92 ? 5.078 14.210 0.352 1.00 0.00 ? ? ? ? ? 92 ALA A CA 6 ATOM 12870 C C . ALA A 1 92 ? 6.378 14.247 1.157 1.00 0.00 ? ? ? ? ? 92 ALA A C 6 ATOM 12871 O O . ALA A 1 92 ? 7.464 14.329 0.586 1.00 0.00 ? ? ? ? ? 92 ALA A O 6 ATOM 12872 C CB . ALA A 1 92 ? 5.245 14.795 -1.052 1.00 0.00 ? ? ? ? ? 92 ALA A CB 6 ATOM 12873 H H . ALA A 1 92 ? 4.024 15.930 0.873 1.00 0.00 ? ? ? ? ? 92 ALA A H 6 ATOM 12874 H HA . ALA A 1 92 ? 4.743 13.177 0.264 1.00 0.00 ? ? ? ? ? 92 ALA A HA 6 ATOM 12875 H HB1 . ALA A 1 92 ? 4.365 14.560 -1.651 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 6 ATOM 12876 H HB2 . ALA A 1 92 ? 5.360 15.877 -0.984 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 6 ATOM 12877 H HB3 . ALA A 1 92 ? 6.130 14.365 -1.522 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 6 ATOM 12878 N N . GLN A 1 93 ? 6.224 14.183 2.472 1.00 0.00 ? ? ? ? ? 93 GLN A N 6 ATOM 12879 C CA . GLN A 1 93 ? 7.373 14.207 3.362 1.00 0.00 ? ? ? ? ? 93 GLN A CA 6 ATOM 12880 C C . GLN A 1 93 ? 7.580 12.832 3.999 1.00 0.00 ? ? ? ? ? 93 GLN A C 6 ATOM 12881 O O . GLN A 1 93 ? 8.708 12.450 4.307 1.00 0.00 ? ? ? ? ? 93 GLN A O 6 ATOM 12882 C CB . GLN A 1 93 ? 7.214 15.289 4.432 1.00 0.00 ? ? ? ? ? 93 GLN A CB 6 ATOM 12883 C CG . GLN A 1 93 ? 7.326 16.687 3.819 1.00 0.00 ? ? ? ? ? 93 GLN A CG 6 ATOM 12884 C CD . GLN A 1 93 ? 7.088 17.769 4.875 1.00 0.00 ? ? ? ? ? 93 GLN A CD 6 ATOM 12885 O OE1 . GLN A 1 93 ? 6.012 17.900 5.435 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 6 ATOM 12886 N NE2 . GLN A 1 93 ? 8.149 18.533 5.115 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 6 ATOM 12887 H H . GLN A 1 93 ? 5.337 14.116 2.928 1.00 0.00 ? ? ? ? ? 93 GLN A H 6 ATOM 12888 H HA . GLN A 1 93 ? 8.225 14.454 2.728 1.00 0.00 ? ? ? ? ? 93 GLN A HA 6 ATOM 12889 H HB2 . GLN A 1 93 ? 6.248 15.180 4.924 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 6 ATOM 12890 H HB3 . GLN A 1 93 ? 7.978 15.162 5.198 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 6 ATOM 12891 H HG2 . GLN A 1 93 ? 8.314 16.816 3.377 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 6 ATOM 12892 H HG3 . GLN A 1 93 ? 6.599 16.794 3.014 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 6 ATOM 12893 H HE21 . GLN A 1 93 ? 9.003 18.372 4.620 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 6 ATOM 12894 H HE22 . GLN A 1 93 ? 8.093 19.269 5.789 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 6 ATOM 12895 N N . ASP A 1 94 ? 6.474 12.125 4.177 1.00 0.00 ? ? ? ? ? 94 ASP A N 6 ATOM 12896 C CA . ASP A 1 94 ? 6.520 10.800 4.772 1.00 0.00 ? ? ? ? ? 94 ASP A CA 6 ATOM 12897 C C . ASP A 1 94 ? 6.515 9.747 3.662 1.00 0.00 ? ? ? ? ? 94 ASP A C 6 ATOM 12898 O O . ASP A 1 94 ? 6.308 10.072 2.494 1.00 0.00 ? ? ? ? ? 94 ASP A O 6 ATOM 12899 C CB . ASP A 1 94 ? 5.301 10.554 5.663 1.00 0.00 ? ? ? ? ? 94 ASP A CB 6 ATOM 12900 C CG . ASP A 1 94 ? 5.585 9.769 6.945 1.00 0.00 ? ? ? ? ? 94 ASP A CG 6 ATOM 12901 O OD1 . ASP A 1 94 ? 6.164 10.382 7.869 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 6 ATOM 12902 O OD2 . ASP A 1 94 ? 5.217 8.575 6.973 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 6 ATOM 12903 H H . ASP A 1 94 ? 5.560 12.443 3.924 1.00 0.00 ? ? ? ? ? 94 ASP A H 6 ATOM 12904 H HA . ASP A 1 94 ? 7.437 10.782 5.360 1.00 0.00 ? ? ? ? ? 94 ASP A HA 6 ATOM 12905 H HB2 . ASP A 1 94 ? 4.866 11.516 5.933 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 6 ATOM 12906 H HB3 . ASP A 1 94 ? 4.550 10.016 5.085 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 6 ATOM 12907 N N . ARG A 1 95 ? 6.745 8.507 4.066 1.00 0.00 ? ? ? ? ? 95 ARG A N 6 ATOM 12908 C CA . ARG A 1 95 ? 6.770 7.404 3.121 1.00 0.00 ? ? ? ? ? 95 ARG A CA 6 ATOM 12909 C C . ARG A 1 95 ? 6.233 6.130 3.776 1.00 0.00 ? ? ? ? ? 95 ARG A C 6 ATOM 12910 O O . ARG A 1 95 ? 6.236 6.009 5.001 1.00 0.00 ? ? ? ? ? 95 ARG A O 6 ATOM 12911 C CB . ARG A 1 95 ? 8.190 7.147 2.611 1.00 0.00 ? ? ? ? ? 95 ARG A CB 6 ATOM 12912 C CG . ARG A 1 95 ? 8.533 8.083 1.450 1.00 0.00 ? ? ? ? ? 95 ARG A CG 6 ATOM 12913 C CD . ARG A 1 95 ? 8.541 7.326 0.120 1.00 0.00 ? ? ? ? ? 95 ARG A CD 6 ATOM 12914 N NE . ARG A 1 95 ? 9.768 7.653 -0.640 1.00 0.00 ? ? ? ? ? 95 ARG A NE 6 ATOM 12915 C CZ . ARG A 1 95 ? 10.942 7.027 -0.478 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 6 ATOM 12916 N NH1 . ARG A 1 95 ? 11.055 6.038 0.419 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 6 ATOM 12917 N NH2 . ARG A 1 95 ? 12.003 7.391 -1.212 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 6 ATOM 12918 H H . ARG A 1 95 ? 6.913 8.251 5.019 1.00 0.00 ? ? ? ? ? 95 ARG A H 6 ATOM 12919 H HA . ARG A 1 95 ? 6.126 7.725 2.302 1.00 0.00 ? ? ? ? ? 95 ARG A HA 6 ATOM 12920 H HB2 . ARG A 1 95 ? 8.903 7.292 3.422 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 6 ATOM 12921 H HB3 . ARG A 1 95 ? 8.282 6.111 2.287 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 6 ATOM 12922 H HG2 . ARG A 1 95 ? 7.807 8.895 1.405 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 6 ATOM 12923 H HG3 . ARG A 1 95 ? 9.509 8.537 1.620 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 6 ATOM 12924 H HD2 . ARG A 1 95 ? 8.492 6.253 0.303 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 6 ATOM 12925 H HD3 . ARG A 1 95 ? 7.660 7.591 -0.464 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 6 ATOM 12926 H HE . ARG A 1 95 ? 9.718 8.387 -1.318 1.00 0.00 ? ? ? ? ? 95 ARG A HE 6 ATOM 12927 H HH11 . ARG A 1 95 ? 10.264 5.767 0.967 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 6 ATOM 12928 H HH12 . ARG A 1 95 ? 11.931 5.571 0.540 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 6 ATOM 12929 H HH21 . ARG A 1 95 ? 11.918 8.129 -1.881 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 6 ATOM 12930 H HH22 . ARG A 1 95 ? 12.879 6.924 -1.090 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 6 ATOM 12931 N N . PHE A 1 96 ? 5.785 5.212 2.933 1.00 0.00 ? ? ? ? ? 96 PHE A N 6 ATOM 12932 C CA . PHE A 1 96 ? 5.246 3.952 3.415 1.00 0.00 ? ? ? ? ? 96 PHE A CA 6 ATOM 12933 C C . PHE A 1 96 ? 6.130 2.778 2.989 1.00 0.00 ? ? ? ? ? 96 PHE A C 6 ATOM 12934 O O . PHE A 1 96 ? 6.812 2.849 1.968 1.00 0.00 ? ? ? ? ? 96 PHE A O 6 ATOM 12935 C CB . PHE A 1 96 ? 3.861 3.787 2.785 1.00 0.00 ? ? ? ? ? 96 PHE A CB 6 ATOM 12936 C CG . PHE A 1 96 ? 2.786 4.685 3.400 1.00 0.00 ? ? ? ? ? 96 PHE A CG 6 ATOM 12937 C CD1 . PHE A 1 96 ? 2.415 5.831 2.770 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 6 ATOM 12938 C CD2 . PHE A 1 96 ? 2.202 4.336 4.578 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 6 ATOM 12939 C CE1 . PHE A 1 96 ? 1.417 6.664 3.341 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 6 ATOM 12940 C CE2 . PHE A 1 96 ? 1.204 5.170 5.149 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 6 ATOM 12941 C CZ . PHE A 1 96 ? 0.833 6.316 4.519 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 6 ATOM 12942 H H . PHE A 1 96 ? 5.785 5.318 1.938 1.00 0.00 ? ? ? ? ? 96 PHE A H 6 ATOM 12943 H HA . PHE A 1 96 ? 5.218 4.007 4.503 1.00 0.00 ? ? ? ? ? 96 PHE A HA 6 ATOM 12944 H HB2 . PHE A 1 96 ? 3.931 4.000 1.718 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 6 ATOM 12945 H HB3 . PHE A 1 96 ? 3.551 2.747 2.882 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 6 ATOM 12946 H HD1 . PHE A 1 96 ? 2.883 6.110 1.826 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 6 ATOM 12947 H HD2 . PHE A 1 96 ? 2.499 3.418 5.083 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 6 ATOM 12948 H HE1 . PHE A 1 96 ? 1.119 7.583 2.836 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 6 ATOM 12949 H HE2 . PHE A 1 96 ? 0.736 4.890 6.093 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 6 ATOM 12950 H HZ . PHE A 1 96 ? 0.067 6.956 4.957 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 6 ATOM 12951 N N . LEU A 1 97 ? 6.090 1.726 3.793 1.00 0.00 ? ? ? ? ? 97 LEU A N 6 ATOM 12952 C CA . LEU A 1 97 ? 6.879 0.539 3.513 1.00 0.00 ? ? ? ? ? 97 LEU A CA 6 ATOM 12953 C C . LEU A 1 97 ? 5.999 -0.703 3.671 1.00 0.00 ? ? ? ? ? 97 LEU A C 6 ATOM 12954 O O . LEU A 1 97 ? 5.223 -0.801 4.620 1.00 0.00 ? ? ? ? ? 97 LEU A O 6 ATOM 12955 C CB . LEU A 1 97 ? 8.138 0.515 4.381 1.00 0.00 ? ? ? ? ? 97 LEU A CB 6 ATOM 12956 C CG . LEU A 1 97 ? 9.103 -0.647 4.132 1.00 0.00 ? ? ? ? ? 97 LEU A CG 6 ATOM 12957 C CD1 . LEU A 1 97 ? 8.594 -1.932 4.789 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 6 ATOM 12958 C CD2 . LEU A 1 97 ? 9.364 -0.832 2.636 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 6 ATOM 12959 H H . LEU A 1 97 ? 5.532 1.677 4.622 1.00 0.00 ? ? ? ? ? 97 LEU A H 6 ATOM 12960 H HA . LEU A 1 97 ? 7.205 0.601 2.474 1.00 0.00 ? ? ? ? ? 97 LEU A HA 6 ATOM 12961 H HB2 . LEU A 1 97 ? 8.679 1.449 4.228 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 6 ATOM 12962 H HB3 . LEU A 1 97 ? 7.833 0.490 5.427 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 6 ATOM 12963 H HG . LEU A 1 97 ? 10.058 -0.403 4.598 1.00 0.00 ? ? ? ? ? 97 LEU A HG 6 ATOM 12964 H HD11 . LEU A 1 97 ? 8.303 -1.723 5.818 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 6 ATOM 12965 H HD12 . LEU A 1 97 ? 7.732 -2.305 4.236 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 6 ATOM 12966 H HD13 . LEU A 1 97 ? 9.384 -2.682 4.779 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 6 ATOM 12967 H HD21 . LEU A 1 97 ? 10.426 -1.016 2.473 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 6 ATOM 12968 H HD22 . LEU A 1 97 ? 8.787 -1.680 2.269 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 6 ATOM 12969 H HD23 . LEU A 1 97 ? 9.065 0.070 2.101 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 6 ATOM 12970 N N . ILE A 1 98 ? 6.149 -1.620 2.727 1.00 0.00 ? ? ? ? ? 98 ILE A N 6 ATOM 12971 C CA . ILE A 1 98 ? 5.378 -2.851 2.750 1.00 0.00 ? ? ? ? ? 98 ILE A CA 6 ATOM 12972 C C . ILE A 1 98 ? 6.326 -4.044 2.621 1.00 0.00 ? ? ? ? ? 98 ILE A C 6 ATOM 12973 O O . ILE A 1 98 ? 7.266 -4.012 1.829 1.00 0.00 ? ? ? ? ? 98 ILE A O 6 ATOM 12974 C CB . ILE A 1 98 ? 4.284 -2.818 1.681 1.00 0.00 ? ? ? ? ? 98 ILE A CB 6 ATOM 12975 C CG1 . ILE A 1 98 ? 3.122 -1.920 2.113 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 6 ATOM 12976 C CG2 . ILE A 1 98 ? 3.816 -4.231 1.330 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 6 ATOM 12977 C CD1 . ILE A 1 98 ? 2.766 -0.917 1.015 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 6 ATOM 12978 H H . ILE A 1 98 ? 6.783 -1.532 1.958 1.00 0.00 ? ? ? ? ? 98 ILE A H 6 ATOM 12979 H HA . ILE A 1 98 ? 4.881 -2.907 3.718 1.00 0.00 ? ? ? ? ? 98 ILE A HA 6 ATOM 12980 H HB . ILE A 1 98 ? 4.705 -2.384 0.774 1.00 0.00 ? ? ? ? ? 98 ILE A HB 6 ATOM 12981 H HG12 . ILE A 1 98 ? 2.252 -2.534 2.347 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 6 ATOM 12982 H HG13 . ILE A 1 98 ? 3.390 -1.387 3.025 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 6 ATOM 12983 H HG21 . ILE A 1 98 ? 3.585 -4.775 2.246 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 6 ATOM 12984 H HG22 . ILE A 1 98 ? 2.924 -4.175 0.707 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 6 ATOM 12985 H HG23 . ILE A 1 98 ? 4.606 -4.751 0.788 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 6 ATOM 12986 H HD11 . ILE A 1 98 ? 3.680 -0.545 0.552 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 6 ATOM 12987 H HD12 . ILE A 1 98 ? 2.150 -1.407 0.260 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 6 ATOM 12988 H HD13 . ILE A 1 98 ? 2.213 -0.083 1.449 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 6 ATOM 12989 N N . MET A 1 99 ? 6.047 -5.069 3.413 1.00 0.00 ? ? ? ? ? 99 MET A N 6 ATOM 12990 C CA . MET A 1 99 ? 6.864 -6.271 3.398 1.00 0.00 ? ? ? ? ? 99 MET A CA 6 ATOM 12991 C C . MET A 1 99 ? 6.079 -7.461 2.841 1.00 0.00 ? ? ? ? ? 99 MET A C 6 ATOM 12992 O O . MET A 1 99 ? 4.852 -7.493 2.924 1.00 0.00 ? ? ? ? ? 99 MET A O 6 ATOM 12993 C CB . MET A 1 99 ? 7.331 -6.589 4.820 1.00 0.00 ? ? ? ? ? 99 MET A CB 6 ATOM 12994 C CG . MET A 1 99 ? 8.180 -5.448 5.385 1.00 0.00 ? ? ? ? ? 99 MET A CG 6 ATOM 12995 S SD . MET A 1 99 ? 8.373 -5.647 7.149 1.00 0.00 ? ? ? ? ? 99 MET A SD 6 ATOM 12996 C CE . MET A 1 99 ? 8.294 -7.426 7.271 1.00 0.00 ? ? ? ? ? 99 MET A CE 6 ATOM 12997 H H . MET A 1 99 ? 5.280 -5.087 4.055 1.00 0.00 ? ? ? ? ? 99 MET A H 6 ATOM 12998 H HA . MET A 1 99 ? 7.706 -6.044 2.744 1.00 0.00 ? ? ? ? ? 99 MET A HA 6 ATOM 12999 H HB2 . MET A 1 99 ? 6.467 -6.756 5.462 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 6 ATOM 13000 H HB3 . MET A 1 99 ? 7.911 -7.512 4.818 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 6 ATOM 13001 H HG2 . MET A 1 99 ? 9.157 -5.437 4.903 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 6 ATOM 13002 H HG3 . MET A 1 99 ? 7.707 -4.490 5.168 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 6 ATOM 13003 H HE1 . MET A 1 99 ? 8.487 -7.728 8.300 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 6 ATOM 13004 H HE2 . MET A 1 99 ? 7.304 -7.767 6.970 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 6 ATOM 13005 H HE3 . MET A 1 99 ? 9.045 -7.868 6.616 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 6 ATOM 13006 N N . ALA A 1 100 ? 6.819 -8.409 2.286 1.00 0.00 ? ? ? ? ? 100 ALA A N 6 ATOM 13007 C CA . ALA A 1 100 ? 6.207 -9.597 1.715 1.00 0.00 ? ? ? ? ? 100 ALA A CA 6 ATOM 13008 C C . ALA A 1 100 ? 7.266 -10.693 1.575 1.00 0.00 ? ? ? ? ? 100 ALA A C 6 ATOM 13009 O O . ALA A 1 100 ? 8.259 -10.515 0.871 1.00 0.00 ? ? ? ? ? 100 ALA A O 6 ATOM 13010 C CB . ALA A 1 100 ? 5.553 -9.243 0.378 1.00 0.00 ? ? ? ? ? 100 ALA A CB 6 ATOM 13011 H H . ALA A 1 100 ? 7.816 -8.375 2.222 1.00 0.00 ? ? ? ? ? 100 ALA A H 6 ATOM 13012 H HA . ALA A 1 100 ? 5.435 -9.937 2.405 1.00 0.00 ? ? ? ? ? 100 ALA A HA 6 ATOM 13013 H HB1 . ALA A 1 100 ? 6.115 -9.704 -0.435 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 6 ATOM 13014 H HB2 . ALA A 1 100 ? 4.528 -9.613 0.366 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 6 ATOM 13015 H HB3 . ALA A 1 100 ? 5.551 -8.161 0.250 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 6 ATOM 13016 N N . ALA A 1 101 ? 7.018 -11.802 2.255 1.00 0.00 ? ? ? ? ? 101 ALA A N 6 ATOM 13017 C CA . ALA A 1 101 ? 7.938 -12.926 2.215 1.00 0.00 ? ? ? ? ? 101 ALA A CA 6 ATOM 13018 C C . ALA A 1 101 ? 7.145 -14.221 2.025 1.00 0.00 ? ? ? ? ? 101 ALA A C 6 ATOM 13019 O O . ALA A 1 101 ? 6.166 -14.463 2.730 1.00 0.00 ? ? ? ? ? 101 ALA A O 6 ATOM 13020 C CB . ALA A 1 101 ? 8.782 -12.941 3.491 1.00 0.00 ? ? ? ? ? 101 ALA A CB 6 ATOM 13021 H H . ALA A 1 101 ? 6.208 -11.939 2.825 1.00 0.00 ? ? ? ? ? 101 ALA A H 6 ATOM 13022 H HA . ALA A 1 101 ? 8.597 -12.785 1.359 1.00 0.00 ? ? ? ? ? 101 ALA A HA 6 ATOM 13023 H HB1 . ALA A 1 101 ? 8.702 -13.918 3.968 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 6 ATOM 13024 H HB2 . ALA A 1 101 ? 9.824 -12.745 3.238 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 6 ATOM 13025 H HB3 . ALA A 1 101 ? 8.422 -12.172 4.174 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 6 ATOM 13026 N N . GLU A 1 102 ? 7.598 -15.021 1.071 1.00 0.00 ? ? ? ? ? 102 GLU A N 6 ATOM 13027 C CA . GLU A 1 102 ? 6.944 -16.285 0.780 1.00 0.00 ? ? ? ? ? 102 GLU A CA 6 ATOM 13028 C C . GLU A 1 102 ? 7.169 -17.275 1.924 1.00 0.00 ? ? ? ? ? 102 GLU A C 6 ATOM 13029 O O . GLU A 1 102 ? 8.299 -17.464 2.373 1.00 0.00 ? ? ? ? ? 102 GLU A O 6 ATOM 13030 C CB . GLU A 1 102 ? 7.433 -16.862 -0.550 1.00 0.00 ? ? ? ? ? 102 GLU A CB 6 ATOM 13031 C CG . GLU A 1 102 ? 6.256 -17.294 -1.427 1.00 0.00 ? ? ? ? ? 102 GLU A CG 6 ATOM 13032 C CD . GLU A 1 102 ? 6.712 -18.268 -2.515 1.00 0.00 ? ? ? ? ? 102 GLU A CD 6 ATOM 13033 O OE1 . GLU A 1 102 ? 7.913 -18.214 -2.859 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 6 ATOM 13034 O OE2 . GLU A 1 102 ? 5.849 -19.045 -2.979 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 6 ATOM 13035 H H . GLU A 1 102 ? 8.395 -14.817 0.503 1.00 0.00 ? ? ? ? ? 102 GLU A H 6 ATOM 13036 H HA . GLU A 1 102 ? 5.883 -16.049 0.698 1.00 0.00 ? ? ? ? ? 102 GLU A HA 6 ATOM 13037 H HB2 . GLU A 1 102 ? 8.030 -16.118 -1.076 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 6 ATOM 13038 H HB3 . GLU A 1 102 ? 8.084 -17.717 -0.362 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 6 ATOM 13039 H HG2 . GLU A 1 102 ? 5.492 -17.765 -0.809 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 6 ATOM 13040 H HG3 . GLU A 1 102 ? 5.800 -16.418 -1.886 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 6 ATOM 13041 N N . MET A 1 103 ? 6.076 -17.881 2.364 1.00 0.00 ? ? ? ? ? 103 MET A N 6 ATOM 13042 C CA . MET A 1 103 ? 6.140 -18.847 3.447 1.00 0.00 ? ? ? ? ? 103 MET A CA 6 ATOM 13043 C C . MET A 1 103 ? 6.159 -20.278 2.906 1.00 0.00 ? ? ? ? ? 103 MET A C 6 ATOM 13044 O O . MET A 1 103 ? 5.955 -20.496 1.713 1.00 0.00 ? ? ? ? ? 103 MET A O 6 ATOM 13045 C CB . MET A 1 103 ? 4.931 -18.664 4.367 1.00 0.00 ? ? ? ? ? 103 MET A CB 6 ATOM 13046 C CG . MET A 1 103 ? 5.029 -17.352 5.148 1.00 0.00 ? ? ? ? ? 103 MET A CG 6 ATOM 13047 S SD . MET A 1 103 ? 3.517 -17.065 6.051 1.00 0.00 ? ? ? ? ? 103 MET A SD 6 ATOM 13048 C CE . MET A 1 103 ? 4.018 -17.610 7.675 1.00 0.00 ? ? ? ? ? 103 MET A CE 6 ATOM 13049 H H . MET A 1 103 ? 5.161 -17.722 1.993 1.00 0.00 ? ? ? ? ? 103 MET A H 6 ATOM 13050 H HA . MET A 1 103 ? 7.073 -18.637 3.971 1.00 0.00 ? ? ? ? ? 103 MET A HA 6 ATOM 13051 H HB2 . MET A 1 103 ? 4.016 -18.672 3.775 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 6 ATOM 13052 H HB3 . MET A 1 103 ? 4.868 -19.502 5.062 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 6 ATOM 13053 H HG2 . MET A 1 103 ? 5.872 -17.392 5.837 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 6 ATOM 13054 H HG3 . MET A 1 103 ? 5.217 -16.525 4.463 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 6 ATOM 13055 H HE1 . MET A 1 103 ? 3.149 -17.638 8.333 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 6 ATOM 13056 H HE2 . MET A 1 103 ? 4.453 -18.606 7.606 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 6 ATOM 13057 H HE3 . MET A 1 103 ? 4.756 -16.917 8.079 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 6 ATOM 13058 N N . GLU A 1 104 ? 6.405 -21.215 3.809 1.00 0.00 ? ? ? ? ? 104 GLU A N 6 ATOM 13059 C CA . GLU A 1 104 ? 6.452 -22.619 3.437 1.00 0.00 ? ? ? ? ? 104 GLU A CA 6 ATOM 13060 C C . GLU A 1 104 ? 5.036 -23.169 3.259 1.00 0.00 ? ? ? ? ? 104 GLU A C 6 ATOM 13061 O O . GLU A 1 104 ? 4.152 -22.470 2.766 1.00 0.00 ? ? ? ? ? 104 GLU A O 6 ATOM 13062 C CB . GLU A 1 104 ? 7.231 -23.434 4.471 1.00 0.00 ? ? ? ? ? 104 GLU A CB 6 ATOM 13063 C CG . GLU A 1 104 ? 8.430 -22.646 5.001 1.00 0.00 ? ? ? ? ? 104 GLU A CG 6 ATOM 13064 C CD . GLU A 1 104 ? 9.634 -23.564 5.227 1.00 0.00 ? ? ? ? ? 104 GLU A CD 6 ATOM 13065 O OE1 . GLU A 1 104 ? 9.606 -24.297 6.238 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 6 ATOM 13066 O OE2 . GLU A 1 104 ? 10.554 -23.510 4.382 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 6 ATOM 13067 H H . GLU A 1 104 ? 6.569 -21.029 4.778 1.00 0.00 ? ? ? ? ? 104 GLU A H 6 ATOM 13068 H HA . GLU A 1 104 ? 6.983 -22.649 2.486 1.00 0.00 ? ? ? ? ? 104 GLU A HA 6 ATOM 13069 H HB2 . GLU A 1 104 ? 6.573 -23.703 5.298 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 6 ATOM 13070 H HB3 . GLU A 1 104 ? 7.574 -24.366 4.022 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 6 ATOM 13071 H HG2 . GLU A 1 104 ? 8.695 -21.860 4.293 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 6 ATOM 13072 H HG3 . GLU A 1 104 ? 8.162 -22.155 5.937 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 6 ATOM 13073 N N . GLN A 1 105 ? 4.864 -24.417 3.669 1.00 0.00 ? ? ? ? ? 105 GLN A N 6 ATOM 13074 C CA . GLN A 1 105 ? 3.570 -25.069 3.561 1.00 0.00 ? ? ? ? ? 105 GLN A CA 6 ATOM 13075 C C . GLN A 1 105 ? 2.495 -24.235 4.260 1.00 0.00 ? ? ? ? ? 105 GLN A C 6 ATOM 13076 O O . GLN A 1 105 ? 2.736 -23.085 4.624 1.00 0.00 ? ? ? ? ? 105 GLN A O 6 ATOM 13077 C CB . GLN A 1 105 ? 3.621 -26.488 4.132 1.00 0.00 ? ? ? ? ? 105 GLN A CB 6 ATOM 13078 C CG . GLN A 1 105 ? 3.892 -26.463 5.637 1.00 0.00 ? ? ? ? ? 105 GLN A CG 6 ATOM 13079 C CD . GLN A 1 105 ? 2.841 -27.275 6.397 1.00 0.00 ? ? ? ? ? 105 GLN A CD 6 ATOM 13080 O OE1 . GLN A 1 105 ? 2.171 -28.136 5.852 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 6 ATOM 13081 N NE2 . GLN A 1 105 ? 2.734 -26.952 7.683 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 6 ATOM 13082 H H . GLN A 1 105 ? 5.588 -24.979 4.068 1.00 0.00 ? ? ? ? ? 105 GLN A H 6 ATOM 13083 H HA . GLN A 1 105 ? 3.360 -25.122 2.492 1.00 0.00 ? ? ? ? ? 105 GLN A HA 6 ATOM 13084 H HB2 . GLN A 1 105 ? 2.677 -26.996 3.937 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 6 ATOM 13085 H HB3 . GLN A 1 105 ? 4.401 -27.059 3.627 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 6 ATOM 13086 H HG2 . GLN A 1 105 ? 4.884 -26.868 5.838 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 6 ATOM 13087 H HG3 . GLN A 1 105 ? 3.890 -25.433 5.994 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 6 ATOM 13088 H HE21 . GLN A 1 105 ? 3.314 -26.235 8.068 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 6 ATOM 13089 H HE22 . GLN A 1 105 ? 2.073 -27.427 8.264 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 6 ATOM 13090 N N . SER A 1 106 ? 1.332 -24.847 4.428 1.00 0.00 ? ? ? ? ? 106 SER A N 6 ATOM 13091 C CA . SER A 1 106 ? 0.219 -24.175 5.078 1.00 0.00 ? ? ? ? ? 106 SER A CA 6 ATOM 13092 C C . SER A 1 106 ? 0.661 -23.624 6.435 1.00 0.00 ? ? ? ? ? 106 SER A C 6 ATOM 13093 O O . SER A 1 106 ? 0.944 -24.388 7.357 1.00 0.00 ? ? ? ? ? 106 SER A O 6 ATOM 13094 C CB . SER A 1 106 ? -0.970 -25.122 5.251 1.00 0.00 ? ? ? ? ? 106 SER A CB 6 ATOM 13095 O OG . SER A 1 106 ? -1.863 -25.066 4.142 1.00 0.00 ? ? ? ? ? 106 SER A OG 6 ATOM 13096 H H . SER A 1 106 ? 1.144 -25.783 4.129 1.00 0.00 ? ? ? ? ? 106 SER A H 6 ATOM 13097 H HA . SER A 1 106 ? -0.058 -23.363 4.407 1.00 0.00 ? ? ? ? ? 106 SER A HA 6 ATOM 13098 H HB2 . SER A 1 106 ? -0.607 -26.142 5.373 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 6 ATOM 13099 H HB3 . SER A 1 106 ? -1.509 -24.864 6.163 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 6 ATOM 13100 H HG . SER A 1 106 ? -2.231 -24.141 4.045 1.00 0.00 ? ? ? ? ? 106 SER A HG 6 ATOM 13101 N N . SER A 1 107 ? 0.708 -22.303 6.515 1.00 0.00 ? ? ? ? ? 107 SER A N 6 ATOM 13102 C CA . SER A 1 107 ? 1.110 -21.640 7.744 1.00 0.00 ? ? ? ? ? 107 SER A CA 6 ATOM 13103 C C . SER A 1 107 ? -0.106 -21.432 8.648 1.00 0.00 ? ? ? ? ? 107 SER A C 6 ATOM 13104 O O . SER A 1 107 ? -1.215 -21.838 8.307 1.00 0.00 ? ? ? ? ? 107 SER A O 6 ATOM 13105 C CB . SER A 1 107 ? 1.790 -20.301 7.451 1.00 0.00 ? ? ? ? ? 107 SER A CB 6 ATOM 13106 O OG . SER A 1 107 ? 0.874 -19.340 6.932 1.00 0.00 ? ? ? ? ? 107 SER A OG 6 ATOM 13107 H H . SER A 1 107 ? 0.476 -21.689 5.760 1.00 0.00 ? ? ? ? ? 107 SER A H 6 ATOM 13108 H HA . SER A 1 107 ? 1.826 -22.315 8.214 1.00 0.00 ? ? ? ? ? 107 SER A HA 6 ATOM 13109 H HB2 . SER A 1 107 ? 2.240 -19.916 8.365 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 6 ATOM 13110 H HB3 . SER A 1 107 ? 2.599 -20.454 6.736 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 6 ATOM 13111 H HG . SER A 1 107 ? -0.061 -19.690 6.994 1.00 0.00 ? ? ? ? ? 107 SER A HG 6 ATOM 13112 N N . GLY A 1 108 ? 0.144 -20.799 9.785 1.00 0.00 ? ? ? ? ? 108 GLY A N 6 ATOM 13113 C CA . GLY A 1 108 ? -0.916 -20.532 10.742 1.00 0.00 ? ? ? ? ? 108 GLY A CA 6 ATOM 13114 C C . GLY A 1 108 ? -1.289 -19.048 10.746 1.00 0.00 ? ? ? ? ? 108 GLY A C 6 ATOM 13115 O O . GLY A 1 108 ? -2.323 -18.666 11.293 1.00 0.00 ? ? ? ? ? 108 GLY A O 6 ATOM 13116 H H . GLY A 1 108 ? 1.050 -20.472 10.056 1.00 0.00 ? ? ? ? ? 108 GLY A H 6 ATOM 13117 H HA2 . GLY A 1 108 ? -1.793 -21.130 10.495 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 6 ATOM 13118 H HA3 . GLY A 1 108 ? -0.596 -20.833 11.739 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 6 ATOM 13119 N N . THR A 1 109 ? -0.427 -18.252 10.131 1.00 0.00 ? ? ? ? ? 109 THR A N 6 ATOM 13120 C CA . THR A 1 109 ? -0.654 -16.819 10.057 1.00 0.00 ? ? ? ? ? 109 THR A CA 6 ATOM 13121 C C . THR A 1 109 ? -1.092 -16.277 11.420 1.00 0.00 ? ? ? ? ? 109 THR A C 6 ATOM 13122 O O . THR A 1 109 ? -2.245 -15.887 11.595 1.00 0.00 ? ? ? ? ? 109 THR A O 6 ATOM 13123 C CB . THR A 1 109 ? -1.670 -16.557 8.944 1.00 0.00 ? ? ? ? ? 109 THR A CB 6 ATOM 13124 O OG1 . THR A 1 109 ? -2.832 -17.270 9.360 1.00 0.00 ? ? ? ? ? 109 THR A OG1 6 ATOM 13125 C CG2 . THR A 1 109 ? -1.276 -17.222 7.624 1.00 0.00 ? ? ? ? ? 109 THR A CG2 6 ATOM 13126 H H . THR A 1 109 ? 0.411 -18.571 9.689 1.00 0.00 ? ? ? ? ? 109 THR A H 6 ATOM 13127 H HA . THR A 1 109 ? 0.291 -16.334 9.809 1.00 0.00 ? ? ? ? ? 109 THR A HA 6 ATOM 13128 H HB . THR A 1 109 ? -1.832 -15.488 8.808 1.00 0.00 ? ? ? ? ? 109 THR A HB 6 ATOM 13129 H HG1 . THR A 1 109 ? -3.496 -16.639 9.759 1.00 0.00 ? ? ? ? ? 109 THR A HG1 6 ATOM 13130 H HG21 . THR A 1 109 ? -1.495 -18.289 7.675 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 6 ATOM 13131 H HG22 . THR A 1 109 ? -1.844 -16.774 6.808 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 6 ATOM 13132 H HG23 . THR A 1 109 ? -0.210 -17.078 7.448 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 6 ATOM 13133 N N . GLY A 1 110 ? -0.148 -16.271 12.349 1.00 0.00 ? ? ? ? ? 110 GLY A N 6 ATOM 13134 C CA . GLY A 1 110 ? -0.421 -15.783 13.691 1.00 0.00 ? ? ? ? ? 110 GLY A CA 6 ATOM 13135 C C . GLY A 1 110 ? 0.704 -14.872 14.183 1.00 0.00 ? ? ? ? ? 110 GLY A C 6 ATOM 13136 O O . GLY A 1 110 ? 1.570 -14.473 13.406 1.00 0.00 ? ? ? ? ? 110 GLY A O 6 ATOM 13137 H H . GLY A 1 110 ? 0.788 -16.589 12.199 1.00 0.00 ? ? ? ? ? 110 GLY A H 6 ATOM 13138 H HA2 . GLY A 1 110 ? -1.365 -15.238 13.697 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 6 ATOM 13139 H HA3 . GLY A 1 110 ? -0.536 -16.627 14.371 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 6 ATOM 13140 N N . PRO A 1 111 ? 0.654 -14.561 15.507 1.00 0.00 ? ? ? ? ? 111 PRO A N 6 ATOM 13141 C CA . PRO A 1 111 ? 1.659 -13.704 16.112 1.00 0.00 ? ? ? ? ? 111 PRO A CA 6 ATOM 13142 C C . PRO A 1 111 ? 2.978 -14.456 16.303 1.00 0.00 ? ? ? ? ? 111 PRO A C 6 ATOM 13143 O O . PRO A 1 111 ? 4.035 -13.840 16.434 1.00 0.00 ? ? ? ? ? 111 PRO A O 6 ATOM 13144 C CB . PRO A 1 111 ? 1.044 -13.242 17.423 1.00 0.00 ? ? ? ? ? 111 PRO A CB 6 ATOM 13145 C CG . PRO A 1 111 ? -0.082 -14.219 17.722 1.00 0.00 ? ? ? ? ? 111 PRO A CG 6 ATOM 13146 C CD . PRO A 1 111 ? -0.356 -15.015 16.457 1.00 0.00 ? ? ? ? ? 111 PRO A CD 6 ATOM 13147 H HA . PRO A 1 111 ? 1.868 -12.934 15.509 1.00 0.00 ? ? ? ? ? 111 PRO A HA 6 ATOM 13148 H HB2 . PRO A 1 111 ? 1.784 -13.242 18.223 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 6 ATOM 13149 H HB3 . PRO A 1 111 ? 0.665 -12.223 17.339 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 6 ATOM 13150 H HG2 . PRO A 1 111 ? 0.197 -14.884 18.539 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 6 ATOM 13151 H HG3 . PRO A 1 111 ? -0.977 -13.684 18.039 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 6 ATOM 13152 H HD2 . PRO A 1 111 ? -0.275 -16.087 16.639 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 6 ATOM 13153 H HD3 . PRO A 1 111 ? -1.363 -14.831 16.084 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 6 ATOM 13154 N N . ALA A 1 112 ? 2.874 -15.777 16.312 1.00 0.00 ? ? ? ? ? 112 ALA A N 6 ATOM 13155 C CA . ALA A 1 112 ? 4.045 -16.619 16.485 1.00 0.00 ? ? ? ? ? 112 ALA A CA 6 ATOM 13156 C C . ALA A 1 112 ? 4.610 -16.987 15.111 1.00 0.00 ? ? ? ? ? 112 ALA A C 6 ATOM 13157 O O . ALA A 1 112 ? 5.673 -16.506 14.725 1.00 0.00 ? ? ? ? ? 112 ALA A O 6 ATOM 13158 C CB . ALA A 1 112 ? 3.670 -17.851 17.311 1.00 0.00 ? ? ? ? ? 112 ALA A CB 6 ATOM 13159 H H . ALA A 1 112 ? 2.010 -16.270 16.205 1.00 0.00 ? ? ? ? ? 112 ALA A H 6 ATOM 13160 H HA . ALA A 1 112 ? 4.790 -16.042 17.033 1.00 0.00 ? ? ? ? ? 112 ALA A HA 6 ATOM 13161 H HB1 . ALA A 1 112 ? 3.139 -18.564 16.680 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 6 ATOM 13162 H HB2 . ALA A 1 112 ? 4.576 -18.316 17.701 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 6 ATOM 13163 H HB3 . ALA A 1 112 ? 3.030 -17.552 18.140 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 6 ATOM 13164 N N . GLU A 1 113 ? 3.872 -17.837 14.412 1.00 0.00 ? ? ? ? ? 113 GLU A N 6 ATOM 13165 C CA . GLU A 1 113 ? 4.286 -18.275 13.090 1.00 0.00 ? ? ? ? ? 113 GLU A CA 6 ATOM 13166 C C . GLU A 1 113 ? 4.934 -17.119 12.327 1.00 0.00 ? ? ? ? ? 113 GLU A C 6 ATOM 13167 O O . GLU A 1 113 ? 5.985 -17.289 11.709 1.00 0.00 ? ? ? ? ? 113 GLU A O 6 ATOM 13168 C CB . GLU A 1 113 ? 3.105 -18.855 12.310 1.00 0.00 ? ? ? ? ? 113 GLU A CB 6 ATOM 13169 C CG . GLU A 1 113 ? 2.793 -20.282 12.765 1.00 0.00 ? ? ? ? ? 113 GLU A CG 6 ATOM 13170 C CD . GLU A 1 113 ? 3.186 -21.298 11.690 1.00 0.00 ? ? ? ? ? 113 GLU A CD 6 ATOM 13171 O OE1 . GLU A 1 113 ? 4.266 -21.103 11.092 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 6 ATOM 13172 O OE2 . GLU A 1 113 ? 2.397 -22.247 11.491 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 6 ATOM 13173 H H . GLU A 1 113 ? 3.008 -18.224 14.734 1.00 0.00 ? ? ? ? ? 113 GLU A H 6 ATOM 13174 H HA . GLU A 1 113 ? 5.021 -19.062 13.263 1.00 0.00 ? ? ? ? ? 113 GLU A HA 6 ATOM 13175 H HB2 . GLU A 1 113 ? 2.227 -18.224 12.451 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 6 ATOM 13176 H HB3 . GLU A 1 113 ? 3.332 -18.850 11.243 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 6 ATOM 13177 H HG2 . GLU A 1 113 ? 3.330 -20.498 13.688 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 6 ATOM 13178 H HG3 . GLU A 1 113 ? 1.730 -20.373 12.985 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 6 ATOM 13179 N N . LEU A 1 114 ? 4.281 -15.968 12.393 1.00 0.00 ? ? ? ? ? 114 LEU A N 6 ATOM 13180 C CA . LEU A 1 114 ? 4.780 -14.784 11.716 1.00 0.00 ? ? ? ? ? 114 LEU A CA 6 ATOM 13181 C C . LEU A 1 114 ? 6.157 -14.422 12.277 1.00 0.00 ? ? ? ? ? 114 LEU A C 6 ATOM 13182 O O . LEU A 1 114 ? 7.160 -14.498 11.569 1.00 0.00 ? ? ? ? ? 114 LEU A O 6 ATOM 13183 C CB . LEU A 1 114 ? 3.761 -13.646 11.805 1.00 0.00 ? ? ? ? ? 114 LEU A CB 6 ATOM 13184 C CG . LEU A 1 114 ? 2.488 -13.819 10.975 1.00 0.00 ? ? ? ? ? 114 LEU A CG 6 ATOM 13185 C CD1 . LEU A 1 114 ? 1.508 -12.671 11.228 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 6 ATOM 13186 C CD2 . LEU A 1 114 ? 2.818 -13.974 9.489 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 6 ATOM 13187 H H . LEU A 1 114 ? 3.427 -15.838 12.897 1.00 0.00 ? ? ? ? ? 114 LEU A H 6 ATOM 13188 H HA . LEU A 1 114 ? 4.892 -15.034 10.661 1.00 0.00 ? ? ? ? ? 114 LEU A HA 6 ATOM 13189 H HB2 . LEU A 1 114 ? 3.477 -13.521 12.850 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 6 ATOM 13190 H HB3 . LEU A 1 114 ? 4.250 -12.722 11.495 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 6 ATOM 13191 H HG . LEU A 1 114 ? 1.996 -14.738 11.293 1.00 0.00 ? ? ? ? ? 114 LEU A HG 6 ATOM 13192 H HD11 . LEU A 1 114 ? 1.336 -12.570 12.299 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 6 ATOM 13193 H HD12 . LEU A 1 114 ? 1.927 -11.744 10.838 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 6 ATOM 13194 H HD13 . LEU A 1 114 ? 0.564 -12.883 10.727 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 6 ATOM 13195 H HD21 . LEU A 1 114 ? 2.229 -13.263 8.910 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 6 ATOM 13196 H HD22 . LEU A 1 114 ? 3.879 -13.780 9.331 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 6 ATOM 13197 H HD23 . LEU A 1 114 ? 2.582 -14.989 9.168 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 6 ATOM 13198 N N . SER A 1 115 ? 6.161 -14.038 13.545 1.00 0.00 ? ? ? ? ? 115 SER A N 6 ATOM 13199 C CA . SER A 1 115 ? 7.398 -13.664 14.210 1.00 0.00 ? ? ? ? ? 115 SER A CA 6 ATOM 13200 C C . SER A 1 115 ? 8.462 -14.738 13.976 1.00 0.00 ? ? ? ? ? 115 SER A C 6 ATOM 13201 O O . SER A 1 115 ? 9.656 -14.443 13.973 1.00 0.00 ? ? ? ? ? 115 SER A O 6 ATOM 13202 C CB . SER A 1 115 ? 7.176 -13.455 15.709 1.00 0.00 ? ? ? ? ? 115 SER A CB 6 ATOM 13203 O OG . SER A 1 115 ? 7.845 -12.292 16.191 1.00 0.00 ? ? ? ? ? 115 SER A OG 6 ATOM 13204 H H . SER A 1 115 ? 5.341 -13.979 14.114 1.00 0.00 ? ? ? ? ? 115 SER A H 6 ATOM 13205 H HA . SER A 1 115 ? 7.698 -12.722 13.752 1.00 0.00 ? ? ? ? ? 115 SER A HA 6 ATOM 13206 H HB2 . SER A 1 115 ? 6.108 -13.366 15.909 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 6 ATOM 13207 H HB3 . SER A 1 115 ? 7.530 -14.329 16.254 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 6 ATOM 13208 H HG . SER A 1 115 ? 8.789 -12.517 16.432 1.00 0.00 ? ? ? ? ? 115 SER A HG 6 ATOM 13209 N N . GLN A 1 116 ? 7.991 -15.962 13.787 1.00 0.00 ? ? ? ? ? 116 GLN A N 6 ATOM 13210 C CA . GLN A 1 116 ? 8.887 -17.081 13.553 1.00 0.00 ? ? ? ? ? 116 GLN A CA 6 ATOM 13211 C C . GLN A 1 116 ? 9.297 -17.134 12.080 1.00 0.00 ? ? ? ? ? 116 GLN A C 6 ATOM 13212 O O . GLN A 1 116 ? 10.394 -17.584 11.753 1.00 0.00 ? ? ? ? ? 116 GLN A O 6 ATOM 13213 C CB . GLN A 1 116 ? 8.245 -18.399 13.991 1.00 0.00 ? ? ? ? ? 116 GLN A CB 6 ATOM 13214 C CG . GLN A 1 116 ? 7.718 -18.302 15.424 1.00 0.00 ? ? ? ? ? 116 GLN A CG 6 ATOM 13215 C CD . GLN A 1 116 ? 8.310 -19.406 16.303 1.00 0.00 ? ? ? ? ? 116 GLN A CD 6 ATOM 13216 O OE1 . GLN A 1 116 ? 8.956 -20.329 15.833 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 6 ATOM 13217 N NE2 . GLN A 1 116 ? 8.056 -19.260 17.600 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 6 ATOM 13218 H H . GLN A 1 116 ? 7.018 -16.193 13.791 1.00 0.00 ? ? ? ? ? 116 GLN A H 6 ATOM 13219 H HA . GLN A 1 116 ? 9.762 -16.887 14.174 1.00 0.00 ? ? ? ? ? 116 GLN A HA 6 ATOM 13220 H HB2 . GLN A 1 116 ? 7.428 -18.652 13.316 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 6 ATOM 13221 H HB3 . GLN A 1 116 ? 8.976 -19.205 13.923 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 6 ATOM 13222 H HG2 . GLN A 1 116 ? 7.967 -17.327 15.842 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 6 ATOM 13223 H HG3 . GLN A 1 116 ? 6.630 -18.379 15.421 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 6 ATOM 13224 H HE21 . GLN A 1 116 ? 7.520 -18.479 17.919 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 6 ATOM 13225 H HE22 . GLN A 1 116 ? 8.402 -19.931 18.256 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 6 ATOM 13226 N N . PHE A 1 117 ? 8.393 -16.669 11.230 1.00 0.00 ? ? ? ? ? 117 PHE A N 6 ATOM 13227 C CA . PHE A 1 117 ? 8.647 -16.657 9.800 1.00 0.00 ? ? ? ? ? 117 PHE A CA 6 ATOM 13228 C C . PHE A 1 117 ? 9.384 -15.383 9.383 1.00 0.00 ? ? ? ? ? 117 PHE A C 6 ATOM 13229 O O . PHE A 1 117 ? 10.066 -15.362 8.360 1.00 0.00 ? ? ? ? ? 117 PHE A O 6 ATOM 13230 C CB . PHE A 1 117 ? 7.285 -16.696 9.103 1.00 0.00 ? ? ? ? ? 117 PHE A CB 6 ATOM 13231 C CG . PHE A 1 117 ? 7.350 -16.444 7.596 1.00 0.00 ? ? ? ? ? 117 PHE A CG 6 ATOM 13232 C CD1 . PHE A 1 117 ? 8.093 -17.260 6.801 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 6 ATOM 13233 C CD2 . PHE A 1 117 ? 6.664 -15.404 7.050 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 6 ATOM 13234 C CE1 . PHE A 1 117 ? 8.153 -17.026 5.402 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 6 ATOM 13235 C CE2 . PHE A 1 117 ? 6.724 -15.170 5.651 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 6 ATOM 13236 C CZ . PHE A 1 117 ? 7.467 -15.986 4.856 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 6 ATOM 13237 H H . PHE A 1 117 ? 7.503 -16.304 11.504 1.00 0.00 ? ? ? ? ? 117 PHE A H 6 ATOM 13238 H HA . PHE A 1 117 ? 9.269 -17.524 9.574 1.00 0.00 ? ? ? ? ? 117 PHE A HA 6 ATOM 13239 H HB2 . PHE A 1 117 ? 6.826 -17.668 9.279 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 6 ATOM 13240 H HB3 . PHE A 1 117 ? 6.635 -15.949 9.559 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 6 ATOM 13241 H HD1 . PHE A 1 117 ? 8.642 -18.093 7.238 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 6 ATOM 13242 H HD2 . PHE A 1 117 ? 6.069 -14.749 7.687 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 6 ATOM 13243 H HE1 . PHE A 1 117 ? 8.749 -17.680 4.765 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 6 ATOM 13244 H HE2 . PHE A 1 117 ? 6.175 -14.336 5.213 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 6 ATOM 13245 H HZ . PHE A 1 117 ? 7.513 -15.806 3.782 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 6 ATOM 13246 N N . TRP A 1 118 ? 9.220 -14.350 10.198 1.00 0.00 ? ? ? ? ? 118 TRP A N 6 ATOM 13247 C CA . TRP A 1 118 ? 9.861 -13.075 9.927 1.00 0.00 ? ? ? ? ? 118 TRP A CA 6 ATOM 13248 C C . TRP A 1 118 ? 11.255 -13.103 10.556 1.00 0.00 ? ? ? ? ? 118 TRP A C 6 ATOM 13249 O O . TRP A 1 118 ? 12.133 -12.336 10.164 1.00 0.00 ? ? ? ? ? 118 TRP A O 6 ATOM 13250 C CB . TRP A 1 118 ? 9.002 -11.912 10.428 1.00 0.00 ? ? ? ? ? 118 TRP A CB 6 ATOM 13251 C CG . TRP A 1 118 ? 7.852 -11.539 9.491 1.00 0.00 ? ? ? ? ? 118 TRP A CG 6 ATOM 13252 C CD1 . TRP A 1 118 ? 6.536 -11.613 9.731 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 6 ATOM 13253 C CD2 . TRP A 1 118 ? 7.970 -11.026 8.148 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 6 ATOM 13254 N NE1 . TRP A 1 118 ? 5.799 -11.188 8.644 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 6 ATOM 13255 C CE2 . TRP A 1 118 ? 6.699 -10.819 7.651 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 6 ATOM 13256 C CE3 . TRP A 1 118 ? 9.112 -10.745 7.377 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 6 ATOM 13257 C CZ2 . TRP A 1 118 ? 6.450 -10.324 6.365 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 6 ATOM 13258 C CZ3 . TRP A 1 118 ? 8.846 -10.251 6.095 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 6 ATOM 13259 C CH2 . TRP A 1 118 ? 7.573 -10.037 5.580 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 6 ATOM 13260 H H . TRP A 1 118 ? 8.663 -14.376 11.028 1.00 0.00 ? ? ? ? ? 118 TRP A H 6 ATOM 13261 H HA . TRP A 1 118 ? 9.943 -12.966 8.845 1.00 0.00 ? ? ? ? ? 118 TRP A HA 6 ATOM 13262 H HB2 . TRP A 1 118 ? 8.593 -12.171 11.405 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 6 ATOM 13263 H HB3 . TRP A 1 118 ? 9.639 -11.039 10.572 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 6 ATOM 13264 H HD1 . TRP A 1 118 ? 6.101 -11.966 10.666 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 6 ATOM 13265 H HE1 . TRP A 1 118 ? 4.712 -11.148 8.577 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 6 ATOM 13266 H HE3 . TRP A 1 118 ? 10.126 -10.900 7.747 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 6 ATOM 13267 H HZ2 . TRP A 1 118 ? 5.436 -10.169 5.996 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 6 ATOM 13268 H HZ3 . TRP A 1 118 ? 9.697 -10.017 5.455 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 6 ATOM 13269 H HH2 . TRP A 1 118 ? 7.449 -9.649 4.569 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 6 ATOM 13270 N N . LYS A 1 119 ? 11.416 -13.996 11.522 1.00 0.00 ? ? ? ? ? 119 LYS A N 6 ATOM 13271 C CA . LYS A 1 119 ? 12.688 -14.134 12.210 1.00 0.00 ? ? ? ? ? 119 LYS A CA 6 ATOM 13272 C C . LYS A 1 119 ? 13.553 -15.158 11.472 1.00 0.00 ? ? ? ? ? 119 LYS A C 6 ATOM 13273 O O . LYS A 1 119 ? 14.780 -15.104 11.540 1.00 0.00 ? ? ? ? ? 119 LYS A O 6 ATOM 13274 C CB . LYS A 1 119 ? 12.466 -14.467 13.686 1.00 0.00 ? ? ? ? ? 119 LYS A CB 6 ATOM 13275 C CG . LYS A 1 119 ? 11.838 -15.852 13.848 1.00 0.00 ? ? ? ? ? 119 LYS A CG 6 ATOM 13276 C CD . LYS A 1 119 ? 12.907 -16.946 13.825 1.00 0.00 ? ? ? ? ? 119 LYS A CD 6 ATOM 13277 C CE . LYS A 1 119 ? 13.269 -17.389 15.244 1.00 0.00 ? ? ? ? ? 119 LYS A CE 6 ATOM 13278 N NZ . LYS A 1 119 ? 12.445 -18.549 15.650 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 6 ATOM 13279 H H . LYS A 1 119 ? 10.697 -14.616 11.835 1.00 0.00 ? ? ? ? ? 119 LYS A H 6 ATOM 13280 H HA . LYS A 1 119 ? 13.189 -13.166 12.169 1.00 0.00 ? ? ? ? ? 119 LYS A HA 6 ATOM 13281 H HB2 . LYS A 1 119 ? 13.417 -14.431 14.219 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 6 ATOM 13282 H HB3 . LYS A 1 119 ? 11.819 -13.715 14.139 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 6 ATOM 13283 H HG2 . LYS A 1 119 ? 11.286 -15.898 14.787 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 6 ATOM 13284 H HG3 . LYS A 1 119 ? 11.119 -16.025 13.047 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 6 ATOM 13285 H HD2 . LYS A 1 119 ? 12.546 -17.801 13.254 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 6 ATOM 13286 H HD3 . LYS A 1 119 ? 13.799 -16.577 13.317 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 6 ATOM 13287 H HE2 . LYS A 1 119 ? 14.326 -17.651 15.291 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 6 ATOM 13288 H HE3 . LYS A 1 119 ? 13.114 -16.564 15.939 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 6 ATOM 13289 H HZ1 . LYS A 1 119 ? 12.124 -19.032 14.835 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 6 ATOM 13290 H HZ2 . LYS A 1 119 ? 12.995 -19.169 16.210 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 6 ATOM 13291 H HZ3 . LYS A 1 119 ? 11.659 -18.231 16.180 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 6 ATOM 13292 N N . GLU A 1 120 ? 12.879 -16.068 10.784 1.00 0.00 ? ? ? ? ? 120 GLU A N 6 ATOM 13293 C CA . GLU A 1 120 ? 13.570 -17.103 10.034 1.00 0.00 ? ? ? ? ? 120 GLU A CA 6 ATOM 13294 C C . GLU A 1 120 ? 13.877 -16.617 8.616 1.00 0.00 ? ? ? ? ? 120 GLU A C 6 ATOM 13295 O O . GLU A 1 120 ? 14.945 -16.900 8.076 1.00 0.00 ? ? ? ? ? 120 GLU A O 6 ATOM 13296 C CB . GLU A 1 120 ? 12.755 -18.397 10.005 1.00 0.00 ? ? ? ? ? 120 GLU A CB 6 ATOM 13297 C CG . GLU A 1 120 ? 12.913 -19.174 11.314 1.00 0.00 ? ? ? ? ? 120 GLU A CG 6 ATOM 13298 C CD . GLU A 1 120 ? 13.253 -20.641 11.042 1.00 0.00 ? ? ? ? ? 120 GLU A CD 6 ATOM 13299 O OE1 . GLU A 1 120 ? 14.277 -21.098 11.596 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 6 ATOM 13300 O OE2 . GLU A 1 120 ? 12.483 -21.272 10.287 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 6 ATOM 13301 H H . GLU A 1 120 ? 11.881 -16.105 10.734 1.00 0.00 ? ? ? ? ? 120 GLU A H 6 ATOM 13302 H HA . GLU A 1 120 ? 14.501 -17.279 10.574 1.00 0.00 ? ? ? ? ? 120 GLU A HA 6 ATOM 13303 H HB2 . GLU A 1 120 ? 11.702 -18.164 9.842 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 6 ATOM 13304 H HB3 . GLU A 1 120 ? 13.078 -19.017 9.169 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 6 ATOM 13305 H HG2 . GLU A 1 120 ? 13.699 -18.720 11.918 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 6 ATOM 13306 H HG3 . GLU A 1 120 ? 11.991 -19.112 11.892 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 6 ATOM 13307 N N . VAL A 1 121 ? 12.921 -15.892 8.054 1.00 0.00 ? ? ? ? ? 121 VAL A N 6 ATOM 13308 C CA . VAL A 1 121 ? 13.075 -15.364 6.709 1.00 0.00 ? ? ? ? ? 121 VAL A CA 6 ATOM 13309 C C . VAL A 1 121 ? 14.164 -14.289 6.710 1.00 0.00 ? ? ? ? ? 121 VAL A C 6 ATOM 13310 O O . VAL A 1 121 ? 14.091 -13.327 7.473 1.00 0.00 ? ? ? ? ? 121 VAL A O 6 ATOM 13311 C CB . VAL A 1 121 ? 11.730 -14.851 6.191 1.00 0.00 ? ? ? ? ? 121 VAL A CB 6 ATOM 13312 C CG1 . VAL A 1 121 ? 11.299 -13.589 6.939 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 6 ATOM 13313 C CG2 . VAL A 1 121 ? 11.782 -14.603 4.682 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 6 ATOM 13314 H H . VAL A 1 121 ? 12.055 -15.666 8.500 1.00 0.00 ? ? ? ? ? 121 VAL A H 6 ATOM 13315 H HA . VAL A 1 121 ? 13.393 -16.185 6.067 1.00 0.00 ? ? ? ? ? 121 VAL A HA 6 ATOM 13316 H HB . VAL A 1 121 ? 10.983 -15.623 6.377 1.00 0.00 ? ? ? ? ? 121 VAL A HB 6 ATOM 13317 H HG11 . VAL A 1 121 ? 11.580 -13.675 7.989 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 6 ATOM 13318 H HG12 . VAL A 1 121 ? 11.791 -12.721 6.501 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 6 ATOM 13319 H HG13 . VAL A 1 121 ? 10.218 -13.471 6.862 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 6 ATOM 13320 H HG21 . VAL A 1 121 ? 10.852 -14.136 4.358 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 6 ATOM 13321 H HG22 . VAL A 1 121 ? 12.620 -13.945 4.451 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 6 ATOM 13322 H HG23 . VAL A 1 121 ? 11.912 -15.552 4.162 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 6 ATOM 13323 N N . PRO A 1 122 ? 15.175 -14.494 5.824 1.00 0.00 ? ? ? ? ? 122 PRO A N 6 ATOM 13324 C CA . PRO A 1 122 ? 16.277 -13.554 5.715 1.00 0.00 ? ? ? ? ? 122 PRO A CA 6 ATOM 13325 C C . PRO A 1 122 ? 15.844 -12.283 4.981 1.00 0.00 ? ? ? ? ? 122 PRO A C 6 ATOM 13326 O O . PRO A 1 122 ? 15.041 -12.343 4.052 1.00 0.00 ? ? ? ? ? 122 PRO A O 6 ATOM 13327 C CB . PRO A 1 122 ? 17.374 -14.316 4.989 1.00 0.00 ? ? ? ? ? 122 PRO A CB 6 ATOM 13328 C CG . PRO A 1 122 ? 16.686 -15.489 4.309 1.00 0.00 ? ? ? ? ? 122 PRO A CG 6 ATOM 13329 C CD . PRO A 1 122 ? 15.294 -15.622 4.904 1.00 0.00 ? ? ? ? ? 122 PRO A CD 6 ATOM 13330 H HA . PRO A 1 122 ? 16.571 -13.258 6.624 1.00 0.00 ? ? ? ? ? 122 PRO A HA 6 ATOM 13331 H HB2 . PRO A 1 122 ? 17.874 -13.679 4.259 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 6 ATOM 13332 H HB3 . PRO A 1 122 ? 18.137 -14.661 5.686 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 6 ATOM 13333 H HG2 . PRO A 1 122 ? 16.627 -15.325 3.233 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 6 ATOM 13334 H HG3 . PRO A 1 122 ? 17.256 -16.405 4.461 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 6 ATOM 13335 H HD2 . PRO A 1 122 ? 14.527 -15.585 4.131 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 6 ATOM 13336 H HD3 . PRO A 1 122 ? 15.176 -16.572 5.426 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 6 ATOM 13337 N N . ARG A 1 123 ? 16.397 -11.164 5.425 1.00 0.00 ? ? ? ? ? 123 ARG A N 6 ATOM 13338 C CA . ARG A 1 123 ? 16.078 -9.881 4.822 1.00 0.00 ? ? ? ? ? 123 ARG A CA 6 ATOM 13339 C C . ARG A 1 123 ? 16.203 -9.965 3.299 1.00 0.00 ? ? ? ? ? 123 ARG A C 6 ATOM 13340 O O . ARG A 1 123 ? 15.645 -9.138 2.580 1.00 0.00 ? ? ? ? ? 123 ARG A O 6 ATOM 13341 C CB . ARG A 1 123 ? 17.005 -8.782 5.343 1.00 0.00 ? ? ? ? ? 123 ARG A CB 6 ATOM 13342 C CG . ARG A 1 123 ? 18.453 -9.272 5.411 1.00 0.00 ? ? ? ? ? 123 ARG A CG 6 ATOM 13343 C CD . ARG A 1 123 ? 18.988 -9.594 4.014 1.00 0.00 ? ? ? ? ? 123 ARG A CD 6 ATOM 13344 N NE . ARG A 1 123 ? 20.377 -9.099 3.878 1.00 0.00 ? ? ? ? ? 123 ARG A NE 6 ATOM 13345 C CZ . ARG A 1 123 ? 21.430 -9.633 4.512 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 6 ATOM 13346 N NH1 . ARG A 1 123 ? 21.259 -10.680 5.330 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 6 ATOM 13347 N NH2 . ARG A 1 123 ? 22.653 -9.118 4.328 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 6 ATOM 13348 H H . ARG A 1 123 ? 17.050 -11.125 6.182 1.00 0.00 ? ? ? ? ? 123 ARG A H 6 ATOM 13349 H HA . ARG A 1 123 ? 15.049 -9.681 5.120 1.00 0.00 ? ? ? ? ? 123 ARG A HA 6 ATOM 13350 H HB2 . ARG A 1 123 ? 16.942 -7.910 4.693 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 6 ATOM 13351 H HB3 . ARG A 1 123 ? 16.678 -8.465 6.333 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 6 ATOM 13352 H HG2 . ARG A 1 123 ? 19.077 -8.509 5.877 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 6 ATOM 13353 H HG3 . ARG A 1 123 ? 18.511 -10.160 6.040 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 6 ATOM 13354 H HD2 . ARG A 1 123 ? 18.958 -10.670 3.843 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 6 ATOM 13355 H HD3 . ARG A 1 123 ? 18.354 -9.133 3.257 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 6 ATOM 13356 H HE . ARG A 1 123 ? 20.539 -8.318 3.275 1.00 0.00 ? ? ? ? ? 123 ARG A HE 6 ATOM 13357 H HH11 . ARG A 1 123 ? 20.346 -11.064 5.468 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 6 ATOM 13358 H HH12 . ARG A 1 123 ? 22.045 -11.078 5.804 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 6 ATOM 13359 H HH21 . ARG A 1 123 ? 22.781 -8.337 3.718 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 6 ATOM 13360 H HH22 . ARG A 1 123 ? 23.439 -9.516 4.802 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 6 ATOM 13361 N N . ASN A 1 124 ? 16.940 -10.972 2.853 1.00 0.00 ? ? ? ? ? 124 ASN A N 6 ATOM 13362 C CA . ASN A 1 124 ? 17.145 -11.175 1.429 1.00 0.00 ? ? ? ? ? 124 ASN A CA 6 ATOM 13363 C C . ASN A 1 124 ? 15.862 -11.729 0.806 1.00 0.00 ? ? ? ? ? 124 ASN A C 6 ATOM 13364 O O . ASN A 1 124 ? 15.550 -11.434 -0.346 1.00 0.00 ? ? ? ? ? 124 ASN A O 6 ATOM 13365 C CB . ASN A 1 124 ? 18.269 -12.181 1.172 1.00 0.00 ? ? ? ? ? 124 ASN A CB 6 ATOM 13366 C CG . ASN A 1 124 ? 18.833 -12.024 -0.241 1.00 0.00 ? ? ? ? ? 124 ASN A CG 6 ATOM 13367 O OD1 . ASN A 1 124 ? 19.819 -11.344 -0.472 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 6 ATOM 13368 N ND2 . ASN A 1 124 ? 18.155 -12.691 -1.171 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 6 ATOM 13369 H H . ASN A 1 124 ? 17.391 -11.640 3.444 1.00 0.00 ? ? ? ? ? 124 ASN A H 6 ATOM 13370 H HA . ASN A 1 124 ? 17.410 -10.193 1.035 1.00 0.00 ? ? ? ? ? 124 ASN A HA 6 ATOM 13371 H HB2 . ASN A 1 124 ? 19.064 -12.038 1.903 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 6 ATOM 13372 H HB3 . ASN A 1 124 ? 17.891 -13.195 1.306 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 6 ATOM 13373 H HD21 . ASN A 1 124 ? 17.354 -13.231 -0.915 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 6 ATOM 13374 H HD22 . ASN A 1 124 ? 18.447 -12.651 -2.127 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 6 ATOM 13375 N N . LYS A 1 125 ? 15.154 -12.522 1.596 1.00 0.00 ? ? ? ? ? 125 LYS A N 6 ATOM 13376 C CA . LYS A 1 125 ? 13.912 -13.121 1.137 1.00 0.00 ? ? ? ? ? 125 LYS A CA 6 ATOM 13377 C C . LYS A 1 125 ? 12.739 -12.230 1.551 1.00 0.00 ? ? ? ? ? 125 LYS A C 6 ATOM 13378 O O . LYS A 1 125 ? 11.585 -12.547 1.267 1.00 0.00 ? ? ? ? ? 125 LYS A O 6 ATOM 13379 C CB . LYS A 1 125 ? 13.796 -14.562 1.636 1.00 0.00 ? ? ? ? ? 125 LYS A CB 6 ATOM 13380 C CG . LYS A 1 125 ? 15.098 -15.330 1.404 1.00 0.00 ? ? ? ? ? 125 LYS A CG 6 ATOM 13381 C CD . LYS A 1 125 ? 15.108 -15.987 0.022 1.00 0.00 ? ? ? ? ? 125 LYS A CD 6 ATOM 13382 C CE . LYS A 1 125 ? 15.958 -17.260 0.026 1.00 0.00 ? ? ? ? ? 125 LYS A CE 6 ATOM 13383 N NZ . LYS A 1 125 ? 15.820 -17.980 -1.259 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 6 ATOM 13384 H H . LYS A 1 125 ? 15.416 -12.757 2.533 1.00 0.00 ? ? ? ? ? 125 LYS A H 6 ATOM 13385 H HA . LYS A 1 125 ? 13.951 -13.159 0.049 1.00 0.00 ? ? ? ? ? 125 LYS A HA 6 ATOM 13386 H HB2 . LYS A 1 125 ? 13.552 -14.565 2.699 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 6 ATOM 13387 H HB3 . LYS A 1 125 ? 12.977 -15.064 1.121 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 6 ATOM 13388 H HG2 . LYS A 1 125 ? 15.946 -14.651 1.493 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 6 ATOM 13389 H HG3 . LYS A 1 125 ? 15.218 -16.092 2.174 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 6 ATOM 13390 H HD2 . LYS A 1 125 ? 14.088 -16.228 -0.277 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 6 ATOM 13391 H HD3 . LYS A 1 125 ? 15.500 -15.287 -0.715 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 6 ATOM 13392 H HE2 . LYS A 1 125 ? 17.004 -17.006 0.197 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 6 ATOM 13393 H HE3 . LYS A 1 125 ? 15.649 -17.908 0.847 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 6 ATOM 13394 H HZ1 . LYS A 1 125 ? 15.004 -17.654 -1.738 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 6 ATOM 13395 H HZ2 . LYS A 1 125 ? 16.628 -17.810 -1.824 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 6 ATOM 13396 H HZ3 . LYS A 1 125 ? 15.735 -18.961 -1.085 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 6 ATOM 13397 N N . VAL A 1 126 ? 13.075 -11.134 2.214 1.00 0.00 ? ? ? ? ? 126 VAL A N 6 ATOM 13398 C CA . VAL A 1 126 ? 12.063 -10.195 2.669 1.00 0.00 ? ? ? ? ? 126 VAL A CA 6 ATOM 13399 C C . VAL A 1 126 ? 11.893 -9.090 1.625 1.00 0.00 ? ? ? ? ? 126 VAL A C 6 ATOM 13400 O O . VAL A 1 126 ? 12.764 -8.234 1.474 1.00 0.00 ? ? ? ? ? 126 VAL A O 6 ATOM 13401 C CB . VAL A 1 126 ? 12.432 -9.658 4.054 1.00 0.00 ? ? ? ? ? 126 VAL A CB 6 ATOM 13402 C CG1 . VAL A 1 126 ? 11.491 -8.527 4.472 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 6 ATOM 13403 C CG2 . VAL A 1 126 ? 12.437 -10.781 5.094 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 6 ATOM 13404 H H . VAL A 1 126 ? 14.016 -10.884 2.441 1.00 0.00 ? ? ? ? ? 126 VAL A H 6 ATOM 13405 H HA . VAL A 1 126 ? 11.124 -10.741 2.759 1.00 0.00 ? ? ? ? ? 126 VAL A HA 6 ATOM 13406 H HB . VAL A 1 126 ? 13.442 -9.250 3.997 1.00 0.00 ? ? ? ? ? 126 VAL A HB 6 ATOM 13407 H HG11 . VAL A 1 126 ? 11.322 -8.574 5.548 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 6 ATOM 13408 H HG12 . VAL A 1 126 ? 11.940 -7.567 4.216 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 6 ATOM 13409 H HG13 . VAL A 1 126 ? 10.540 -8.634 3.951 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 6 ATOM 13410 H HG21 . VAL A 1 126 ? 11.876 -11.633 4.711 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 6 ATOM 13411 H HG22 . VAL A 1 126 ? 13.464 -11.083 5.297 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 6 ATOM 13412 H HG23 . VAL A 1 126 ? 11.974 -10.425 6.014 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 6 ATOM 13413 N N . MET A 1 127 ? 10.765 -9.143 0.932 1.00 0.00 ? ? ? ? ? 127 MET A N 6 ATOM 13414 C CA . MET A 1 127 ? 10.469 -8.157 -0.093 1.00 0.00 ? ? ? ? ? 127 MET A CA 6 ATOM 13415 C C . MET A 1 127 ? 9.860 -6.894 0.520 1.00 0.00 ? ? ? ? ? 127 MET A C 6 ATOM 13416 O O . MET A 1 127 ? 8.746 -6.928 1.040 1.00 0.00 ? ? ? ? ? 127 MET A O 6 ATOM 13417 C CB . MET A 1 127 ? 9.493 -8.754 -1.109 1.00 0.00 ? ? ? ? ? 127 MET A CB 6 ATOM 13418 C CG . MET A 1 127 ? 9.304 -7.816 -2.304 1.00 0.00 ? ? ? ? ? 127 MET A CG 6 ATOM 13419 S SD . MET A 1 127 ? 7.929 -8.366 -3.300 1.00 0.00 ? ? ? ? ? 127 MET A SD 6 ATOM 13420 C CE . MET A 1 127 ? 6.583 -7.582 -2.429 1.00 0.00 ? ? ? ? ? 127 MET A CE 6 ATOM 13421 H H . MET A 1 127 ? 10.062 -9.842 1.062 1.00 0.00 ? ? ? ? ? 127 MET A H 6 ATOM 13422 H HA . MET A 1 127 ? 11.427 -7.919 -0.555 1.00 0.00 ? ? ? ? ? 127 MET A HA 6 ATOM 13423 H HB2 . MET A 1 127 ? 9.866 -9.718 -1.454 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 6 ATOM 13424 H HB3 . MET A 1 127 ? 8.531 -8.937 -0.631 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 6 ATOM 13425 H HG2 . MET A 1 127 ? 9.127 -6.799 -1.954 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 6 ATOM 13426 H HG3 . MET A 1 127 ? 10.213 -7.792 -2.905 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 6 ATOM 13427 H HE1 . MET A 1 127 ? 6.983 -6.889 -1.690 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 6 ATOM 13428 H HE2 . MET A 1 127 ? 5.960 -7.037 -3.139 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 6 ATOM 13429 H HE3 . MET A 1 127 ? 5.982 -8.341 -1.928 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 6 ATOM 13430 N N . GLU A 1 128 ? 10.617 -5.810 0.438 1.00 0.00 ? ? ? ? ? 128 GLU A N 6 ATOM 13431 C CA . GLU A 1 128 ? 10.166 -4.539 0.978 1.00 0.00 ? ? ? ? ? 128 GLU A CA 6 ATOM 13432 C C . GLU A 1 128 ? 9.781 -3.587 -0.156 1.00 0.00 ? ? ? ? ? 128 GLU A C 6 ATOM 13433 O O . GLU A 1 128 ? 10.565 -3.365 -1.078 1.00 0.00 ? ? ? ? ? 128 GLU A O 6 ATOM 13434 C CB . GLU A 1 128 ? 11.234 -3.916 1.878 1.00 0.00 ? ? ? ? ? 128 GLU A CB 6 ATOM 13435 C CG . GLU A 1 128 ? 11.460 -4.765 3.131 1.00 0.00 ? ? ? ? ? 128 GLU A CG 6 ATOM 13436 C CD . GLU A 1 128 ? 12.898 -4.625 3.636 1.00 0.00 ? ? ? ? ? 128 GLU A CD 6 ATOM 13437 O OE1 . GLU A 1 128 ? 13.328 -3.464 3.808 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 6 ATOM 13438 O OE2 . GLU A 1 128 ? 13.533 -5.682 3.840 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 6 ATOM 13439 H H . GLU A 1 128 ? 11.522 -5.792 0.013 1.00 0.00 ? ? ? ? ? 128 GLU A H 6 ATOM 13440 H HA . GLU A 1 128 ? 9.287 -4.775 1.578 1.00 0.00 ? ? ? ? ? 128 GLU A HA 6 ATOM 13441 H HB2 . GLU A 1 128 ? 12.169 -3.820 1.326 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 6 ATOM 13442 H HB3 . GLU A 1 128 ? 10.930 -2.910 2.167 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 6 ATOM 13443 H HG2 . GLU A 1 128 ? 10.765 -4.460 3.912 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 6 ATOM 13444 H HG3 . GLU A 1 128 ? 11.250 -5.811 2.907 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 6 ATOM 13445 N N . HIS A 1 129 ? 8.574 -3.051 -0.051 1.00 0.00 ? ? ? ? ? 129 HIS A N 6 ATOM 13446 C CA . HIS A 1 129 ? 8.075 -2.128 -1.057 1.00 0.00 ? ? ? ? ? 129 HIS A CA 6 ATOM 13447 C C . HIS A 1 129 ? 7.748 -0.784 -0.403 1.00 0.00 ? ? ? ? ? 129 HIS A C 6 ATOM 13448 O O . HIS A 1 129 ? 7.027 -0.734 0.593 1.00 0.00 ? ? ? ? ? 129 HIS A O 6 ATOM 13449 C CB . HIS A 1 129 ? 6.883 -2.730 -1.803 1.00 0.00 ? ? ? ? ? 129 HIS A CB 6 ATOM 13450 C CG . HIS A 1 129 ? 6.324 -1.839 -2.887 1.00 0.00 ? ? ? ? ? 129 HIS A CG 6 ATOM 13451 N ND1 . HIS A 1 129 ? 6.841 -1.805 -4.170 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 6 ATOM 13452 C CD2 . HIS A 1 129 ? 5.288 -0.952 -2.865 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 6 ATOM 13453 C CE1 . HIS A 1 129 ? 6.140 -0.933 -4.880 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 6 ATOM 13454 N NE2 . HIS A 1 129 ? 5.179 -0.405 -4.069 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 6 ATOM 13455 H H . HIS A 1 129 ? 7.943 -3.237 0.702 1.00 0.00 ? ? ? ? ? 129 HIS A H 6 ATOM 13456 H HA . HIS A 1 129 ? 8.881 -1.985 -1.777 1.00 0.00 ? ? ? ? ? 129 HIS A HA 6 ATOM 13457 H HB2 . HIS A 1 129 ? 7.187 -3.678 -2.248 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 6 ATOM 13458 H HB3 . HIS A 1 129 ? 6.093 -2.953 -1.086 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 6 ATOM 13459 H HD1 . HIS A 1 129 ? 7.612 -2.347 -4.505 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 6 ATOM 13460 H HD2 . HIS A 1 129 ? 4.657 -0.731 -2.004 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 6 ATOM 13461 H HE1 . HIS A 1 129 ? 6.303 -0.681 -5.928 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 6 ATOM 13462 N N . ARG A 1 130 ? 8.293 0.271 -0.989 1.00 0.00 ? ? ? ? ? 130 ARG A N 6 ATOM 13463 C CA . ARG A 1 130 ? 8.067 1.612 -0.475 1.00 0.00 ? ? ? ? ? 130 ARG A CA 6 ATOM 13464 C C . ARG A 1 130 ? 6.997 2.325 -1.304 1.00 0.00 ? ? ? ? ? 130 ARG A C 6 ATOM 13465 O O . ARG A 1 130 ? 7.172 2.532 -2.504 1.00 0.00 ? ? ? ? ? 130 ARG A O 6 ATOM 13466 C CB . ARG A 1 130 ? 9.356 2.436 -0.502 1.00 0.00 ? ? ? ? ? 130 ARG A CB 6 ATOM 13467 C CG . ARG A 1 130 ? 10.054 2.406 0.859 1.00 0.00 ? ? ? ? ? 130 ARG A CG 6 ATOM 13468 C CD . ARG A 1 130 ? 11.311 1.534 0.812 1.00 0.00 ? ? ? ? ? 130 ARG A CD 6 ATOM 13469 N NE . ARG A 1 130 ? 12.518 2.379 0.952 1.00 0.00 ? ? ? ? ? 130 ARG A NE 6 ATOM 13470 C CZ . ARG A 1 130 ? 13.767 1.898 1.027 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 6 ATOM 13471 N NH1 . ARG A 1 130 ? 13.980 0.576 0.975 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 6 ATOM 13472 N NH2 . ARG A 1 130 ? 14.802 2.739 1.153 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 6 ATOM 13473 H H . ARG A 1 130 ? 8.878 0.222 -1.798 1.00 0.00 ? ? ? ? ? 130 ARG A H 6 ATOM 13474 H HA . ARG A 1 130 ? 7.734 1.465 0.552 1.00 0.00 ? ? ? ? ? 130 ARG A HA 6 ATOM 13475 H HB2 . ARG A 1 130 ? 10.027 2.044 -1.267 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 6 ATOM 13476 H HB3 . ARG A 1 130 ? 9.128 3.466 -0.775 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 6 ATOM 13477 H HG2 . ARG A 1 130 ? 10.322 3.420 1.157 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 6 ATOM 13478 H HG3 . ARG A 1 130 ? 9.369 2.022 1.615 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 6 ATOM 13479 H HD2 . ARG A 1 130 ? 11.280 0.794 1.611 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 6 ATOM 13480 H HD3 . ARG A 1 130 ? 11.348 0.986 -0.129 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 6 ATOM 13481 H HE . ARG A 1 130 ? 12.394 3.370 0.994 1.00 0.00 ? ? ? ? ? 130 ARG A HE 6 ATOM 13482 H HH11 . ARG A 1 130 ? 13.207 -0.052 0.880 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 6 ATOM 13483 H HH12 . ARG A 1 130 ? 14.912 0.217 1.030 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 6 ATOM 13484 H HH21 . ARG A 1 130 ? 14.643 3.726 1.192 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 6 ATOM 13485 H HH22 . ARG A 1 130 ? 15.734 2.380 1.209 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 6 ATOM 13486 N N . LEU A 1 131 ? 5.913 2.681 -0.632 1.00 0.00 ? ? ? ? ? 131 LEU A N 6 ATOM 13487 C CA . LEU A 1 131 ? 4.814 3.366 -1.291 1.00 0.00 ? ? ? ? ? 131 LEU A CA 6 ATOM 13488 C C . LEU A 1 131 ? 5.008 4.878 -1.158 1.00 0.00 ? ? ? ? ? 131 LEU A C 6 ATOM 13489 O O . LEU A 1 131 ? 5.469 5.359 -0.124 1.00 0.00 ? ? ? ? ? 131 LEU A O 6 ATOM 13490 C CB . LEU A 1 131 ? 3.471 2.869 -0.752 1.00 0.00 ? ? ? ? ? 131 LEU A CB 6 ATOM 13491 C CG . LEU A 1 131 ? 2.492 2.321 -1.793 1.00 0.00 ? ? ? ? ? 131 LEU A CG 6 ATOM 13492 C CD1 . LEU A 1 131 ? 2.392 3.258 -2.998 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 6 ATOM 13493 C CD2 . LEU A 1 131 ? 2.869 0.897 -2.204 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 6 ATOM 13494 H H . LEU A 1 131 ? 5.778 2.508 0.344 1.00 0.00 ? ? ? ? ? 131 LEU A H 6 ATOM 13495 H HA . LEU A 1 131 ? 4.854 3.104 -2.349 1.00 0.00 ? ? ? ? ? 131 LEU A HA 6 ATOM 13496 H HB2 . LEU A 1 131 ? 3.664 2.087 -0.018 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 6 ATOM 13497 H HB3 . LEU A 1 131 ? 2.988 3.690 -0.224 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 6 ATOM 13498 H HG . LEU A 1 131 ? 1.502 2.274 -1.339 1.00 0.00 ? ? ? ? ? 131 LEU A HG 6 ATOM 13499 H HD11 . LEU A 1 131 ? 2.596 4.281 -2.681 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 6 ATOM 13500 H HD12 . LEU A 1 131 ? 3.121 2.960 -3.752 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 6 ATOM 13501 H HD13 . LEU A 1 131 ? 1.389 3.202 -3.420 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 6 ATOM 13502 H HD21 . LEU A 1 131 ? 3.106 0.312 -1.315 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 6 ATOM 13503 H HD22 . LEU A 1 131 ? 2.032 0.437 -2.730 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 6 ATOM 13504 H HD23 . LEU A 1 131 ? 3.738 0.926 -2.861 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 6 ATOM 13505 N N . ARG A 1 132 ? 4.648 5.584 -2.220 1.00 0.00 ? ? ? ? ? 132 ARG A N 6 ATOM 13506 C CA . ARG A 1 132 ? 4.777 7.032 -2.234 1.00 0.00 ? ? ? ? ? 132 ARG A CA 6 ATOM 13507 C C . ARG A 1 132 ? 3.402 7.688 -2.094 1.00 0.00 ? ? ? ? ? 132 ARG A C 6 ATOM 13508 O O . ARG A 1 132 ? 2.379 7.057 -2.354 1.00 0.00 ? ? ? ? ? 132 ARG A O 6 ATOM 13509 C CB . ARG A 1 132 ? 5.436 7.513 -3.529 1.00 0.00 ? ? ? ? ? 132 ARG A CB 6 ATOM 13510 C CG . ARG A 1 132 ? 6.578 6.582 -3.942 1.00 0.00 ? ? ? ? ? 132 ARG A CG 6 ATOM 13511 C CD . ARG A 1 132 ? 7.758 6.700 -2.975 1.00 0.00 ? ? ? ? ? 132 ARG A CD 6 ATOM 13512 N NE . ARG A 1 132 ? 9.032 6.549 -3.712 1.00 0.00 ? ? ? ? ? 132 ARG A NE 6 ATOM 13513 C CZ . ARG A 1 132 ? 9.522 7.464 -4.560 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 6 ATOM 13514 N NH1 . ARG A 1 132 ? 8.847 8.600 -4.783 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 6 ATOM 13515 N NH2 . ARG A 1 132 ? 10.687 7.243 -5.184 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 6 ATOM 13516 H H . ARG A 1 132 ? 4.275 5.185 -3.057 1.00 0.00 ? ? ? ? ? 132 ARG A H 6 ATOM 13517 H HA . ARG A 1 132 ? 5.411 7.263 -1.379 1.00 0.00 ? ? ? ? ? 132 ARG A HA 6 ATOM 13518 H HB2 . ARG A 1 132 ? 4.692 7.558 -4.324 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 6 ATOM 13519 H HB3 . ARG A 1 132 ? 5.817 8.525 -3.392 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 6 ATOM 13520 H HG2 . ARG A 1 132 ? 6.222 5.552 -3.964 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 6 ATOM 13521 H HG3 . ARG A 1 132 ? 6.904 6.828 -4.952 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 6 ATOM 13522 H HD2 . ARG A 1 132 ? 7.731 7.666 -2.471 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 6 ATOM 13523 H HD3 . ARG A 1 132 ? 7.683 5.935 -2.202 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 6 ATOM 13524 H HE . ARG A 1 132 ? 9.561 5.713 -3.568 1.00 0.00 ? ? ? ? ? 132 ARG A HE 6 ATOM 13525 H HH11 . ARG A 1 132 ? 7.978 8.765 -4.317 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 6 ATOM 13526 H HH12 . ARG A 1 132 ? 9.213 9.282 -5.416 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 6 ATOM 13527 H HH21 . ARG A 1 132 ? 11.191 6.395 -5.018 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 6 ATOM 13528 H HH22 . ARG A 1 132 ? 11.053 7.925 -5.817 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 6 ATOM 13529 N N . CYS A 1 133 ? 3.423 8.948 -1.685 1.00 0.00 ? ? ? ? ? 133 CYS A N 6 ATOM 13530 C CA . CYS A 1 133 ? 2.191 9.697 -1.507 1.00 0.00 ? ? ? ? ? 133 CYS A CA 6 ATOM 13531 C C . CYS A 1 133 ? 1.971 10.562 -2.750 1.00 0.00 ? ? ? ? ? 133 CYS A C 6 ATOM 13532 O O . CYS A 1 133 ? 2.900 11.204 -3.237 1.00 0.00 ? ? ? ? ? 133 CYS A O 6 ATOM 13533 C CB . CYS A 1 133 ? 2.217 10.535 -0.227 1.00 0.00 ? ? ? ? ? 133 CYS A CB 6 ATOM 13534 S SG . CYS A 1 133 ? 0.813 11.709 -0.218 1.00 0.00 ? ? ? ? ? 133 CYS A SG 6 ATOM 13535 H H . CYS A 1 133 ? 4.259 9.455 -1.476 1.00 0.00 ? ? ? ? ? 133 CYS A H 6 ATOM 13536 H HA . CYS A 1 133 ? 1.391 8.965 -1.399 1.00 0.00 ? ? ? ? ? 133 CYS A HA 6 ATOM 13537 H HB2 . CYS A 1 133 ? 2.163 9.884 0.645 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 6 ATOM 13538 H HB3 . CYS A 1 133 ? 3.158 11.081 -0.159 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 6 ATOM 13539 H HG . CYS A 1 133 ? 1.536 12.788 0.068 1.00 0.00 ? ? ? ? ? 133 CYS A HG 6 ATOM 13540 N N . HIS A 1 134 ? 0.736 10.550 -3.229 1.00 0.00 ? ? ? ? ? 134 HIS A N 6 ATOM 13541 C CA . HIS A 1 134 ? 0.382 11.325 -4.407 1.00 0.00 ? ? ? ? ? 134 HIS A CA 6 ATOM 13542 C C . HIS A 1 134 ? -0.387 12.578 -3.984 1.00 0.00 ? ? ? ? ? 134 HIS A C 6 ATOM 13543 O O . HIS A 1 134 ? -1.584 12.512 -3.706 1.00 0.00 ? ? ? ? ? 134 HIS A O 6 ATOM 13544 C CB . HIS A 1 134 ? -0.390 10.466 -5.411 1.00 0.00 ? ? ? ? ? 134 HIS A CB 6 ATOM 13545 C CG . HIS A 1 134 ? 0.099 10.596 -6.833 1.00 0.00 ? ? ? ? ? 134 HIS A CG 6 ATOM 13546 N ND1 . HIS A 1 134 ? 0.886 11.650 -7.262 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 6 ATOM 13547 C CD2 . HIS A 1 134 ? -0.094 9.793 -7.919 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 6 ATOM 13548 C CE1 . HIS A 1 134 ? 1.148 11.480 -8.550 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 6 ATOM 13549 N NE2 . HIS A 1 134 ? 0.539 10.329 -8.955 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 6 ATOM 13550 H H . HIS A 1 134 ? -0.015 10.025 -2.828 1.00 0.00 ? ? ? ? ? 134 HIS A H 6 ATOM 13551 H HA . HIS A 1 134 ? 1.318 11.625 -4.877 1.00 0.00 ? ? ? ? ? 134 HIS A HA 6 ATOM 13552 H HB2 . HIS A 1 134 ? -0.322 9.421 -5.108 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 6 ATOM 13553 H HB3 . HIS A 1 134 ? -1.444 10.740 -5.373 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 6 ATOM 13554 H HD1 . HIS A 1 134 ? 1.204 12.411 -6.697 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 6 ATOM 13555 H HD2 . HIS A 1 134 ? -0.671 8.868 -7.933 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 6 ATOM 13556 H HE1 . HIS A 1 134 ? 1.745 12.143 -9.176 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 6 ATOM 13557 N N . THR A 1 135 ? 0.332 13.691 -3.949 1.00 0.00 ? ? ? ? ? 135 THR A N 6 ATOM 13558 C CA . THR A 1 135 ? -0.268 14.957 -3.565 1.00 0.00 ? ? ? ? ? 135 THR A CA 6 ATOM 13559 C C . THR A 1 135 ? -0.906 15.635 -4.779 1.00 0.00 ? ? ? ? ? 135 THR A C 6 ATOM 13560 O O . THR A 1 135 ? -0.259 15.804 -5.811 1.00 0.00 ? ? ? ? ? 135 THR A O 6 ATOM 13561 C CB . THR A 1 135 ? 0.811 15.807 -2.892 1.00 0.00 ? ? ? ? ? 135 THR A CB 6 ATOM 13562 O OG1 . THR A 1 135 ? 1.956 15.635 -3.723 1.00 0.00 ? ? ? ? ? 135 THR A OG1 6 ATOM 13563 C CG2 . THR A 1 135 ? 1.244 15.239 -1.539 1.00 0.00 ? ? ? ? ? 135 THR A CG2 6 ATOM 13564 H H . THR A 1 135 ? 1.304 13.735 -4.176 1.00 0.00 ? ? ? ? ? 135 THR A H 6 ATOM 13565 H HA . THR A 1 135 ? -1.069 14.756 -2.854 1.00 0.00 ? ? ? ? ? 135 THR A HA 6 ATOM 13566 H HB . THR A 1 135 ? 0.487 16.843 -2.794 1.00 0.00 ? ? ? ? ? 135 THR A HB 6 ATOM 13567 H HG1 . THR A 1 135 ? 1.967 16.333 -4.439 1.00 0.00 ? ? ? ? ? 135 THR A HG1 6 ATOM 13568 H HG21 . THR A 1 135 ? 0.480 14.556 -1.170 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 6 ATOM 13569 H HG22 . THR A 1 135 ? 2.186 14.703 -1.654 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 6 ATOM 13570 H HG23 . THR A 1 135 ? 1.376 16.055 -0.828 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 6 ATOM 13571 N N . VAL A 1 136 ? -2.168 16.005 -4.616 1.00 0.00 ? ? ? ? ? 136 VAL A N 6 ATOM 13572 C CA . VAL A 1 136 ? -2.900 16.660 -5.686 1.00 0.00 ? ? ? ? ? 136 VAL A CA 6 ATOM 13573 C C . VAL A 1 136 ? -3.094 18.137 -5.335 1.00 0.00 ? ? ? ? ? 136 VAL A C 6 ATOM 13574 O O . VAL A 1 136 ? -4.213 18.575 -5.072 1.00 0.00 ? ? ? ? ? 136 VAL A O 6 ATOM 13575 C CB . VAL A 1 136 ? -4.219 15.929 -5.942 1.00 0.00 ? ? ? ? ? 136 VAL A CB 6 ATOM 13576 C CG1 . VAL A 1 136 ? -3.971 14.545 -6.544 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 6 ATOM 13577 C CG2 . VAL A 1 136 ? -5.048 15.828 -4.659 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 6 ATOM 13578 H H . VAL A 1 136 ? -2.687 15.863 -3.773 1.00 0.00 ? ? ? ? ? 136 VAL A H 6 ATOM 13579 H HA . VAL A 1 136 ? -2.295 16.591 -6.589 1.00 0.00 ? ? ? ? ? 136 VAL A HA 6 ATOM 13580 H HB . VAL A 1 136 ? -4.791 16.511 -6.664 1.00 0.00 ? ? ? ? ? 136 VAL A HB 6 ATOM 13581 H HG11 . VAL A 1 136 ? -3.956 13.799 -5.749 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 6 ATOM 13582 H HG12 . VAL A 1 136 ? -4.767 14.308 -7.250 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 6 ATOM 13583 H HG13 . VAL A 1 136 ? -3.012 14.541 -7.063 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 6 ATOM 13584 H HG21 . VAL A 1 136 ? -6.043 16.236 -4.837 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 6 ATOM 13585 H HG22 . VAL A 1 136 ? -5.132 14.782 -4.362 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 6 ATOM 13586 H HG23 . VAL A 1 136 ? -4.560 16.393 -3.865 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 6 ATOM 13587 N N . GLU A 1 137 ? -1.986 18.864 -5.342 1.00 0.00 ? ? ? ? ? 137 GLU A N 6 ATOM 13588 C CA . GLU A 1 137 ? -2.020 20.283 -5.028 1.00 0.00 ? ? ? ? ? 137 GLU A CA 6 ATOM 13589 C C . GLU A 1 137 ? -0.824 20.995 -5.662 1.00 0.00 ? ? ? ? ? 137 GLU A C 6 ATOM 13590 O O . GLU A 1 137 ? 0.091 20.348 -6.170 1.00 0.00 ? ? ? ? ? 137 GLU A O 6 ATOM 13591 C CB . GLU A 1 137 ? -2.054 20.508 -3.516 1.00 0.00 ? ? ? ? ? 137 GLU A CB 6 ATOM 13592 C CG . GLU A 1 137 ? -3.103 21.557 -3.141 1.00 0.00 ? ? ? ? ? 137 GLU A CG 6 ATOM 13593 C CD . GLU A 1 137 ? -3.619 21.333 -1.718 1.00 0.00 ? ? ? ? ? 137 GLU A CD 6 ATOM 13594 O OE1 . GLU A 1 137 ? -2.766 21.102 -0.835 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 6 ATOM 13595 O OE2 . GLU A 1 137 ? -4.856 21.398 -1.547 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 6 ATOM 13596 H H . GLU A 1 137 ? -1.080 18.500 -5.557 1.00 0.00 ? ? ? ? ? 137 GLU A H 6 ATOM 13597 H HA . GLU A 1 137 ? -2.947 20.654 -5.466 1.00 0.00 ? ? ? ? ? 137 GLU A HA 6 ATOM 13598 H HB2 . GLU A 1 137 ? -2.277 19.569 -3.009 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 6 ATOM 13599 H HB3 . GLU A 1 137 ? -1.072 20.832 -3.170 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 6 ATOM 13600 H HG2 . GLU A 1 137 ? -2.670 22.555 -3.222 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 6 ATOM 13601 H HG3 . GLU A 1 137 ? -3.934 21.513 -3.845 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 6 ATOM 13602 N N . SER A 1 138 ? -0.870 22.318 -5.613 1.00 0.00 ? ? ? ? ? 138 SER A N 6 ATOM 13603 C CA . SER A 1 138 ? 0.199 23.126 -6.176 1.00 0.00 ? ? ? ? ? 138 SER A CA 6 ATOM 13604 C C . SER A 1 138 ? 0.169 24.530 -5.570 1.00 0.00 ? ? ? ? ? 138 SER A C 6 ATOM 13605 O O . SER A 1 138 ? -0.816 25.253 -5.717 1.00 0.00 ? ? ? ? ? 138 SER A O 6 ATOM 13606 C CB . SER A 1 138 ? 0.086 23.203 -7.700 1.00 0.00 ? ? ? ? ? 138 SER A CB 6 ATOM 13607 O OG . SER A 1 138 ? 0.043 21.911 -8.298 1.00 0.00 ? ? ? ? ? 138 SER A OG 6 ATOM 13608 H H . SER A 1 138 ? -1.618 22.837 -5.198 1.00 0.00 ? ? ? ? ? 138 SER A H 6 ATOM 13609 H HA . SER A 1 138 ? 1.122 22.612 -5.906 1.00 0.00 ? ? ? ? ? 138 SER A HA 6 ATOM 13610 H HB2 . SER A 1 138 ? -0.813 23.758 -7.969 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 6 ATOM 13611 H HB3 . SER A 1 138 ? 0.935 23.759 -8.098 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 6 ATOM 13612 H HG . SER A 1 138 ? 0.958 21.644 -8.603 1.00 0.00 ? ? ? ? ? 138 SER A HG 6 ATOM 13613 N N . SER A 1 139 ? 1.260 24.875 -4.901 1.00 0.00 ? ? ? ? ? 139 SER A N 6 ATOM 13614 C CA . SER A 1 139 ? 1.370 26.180 -4.272 1.00 0.00 ? ? ? ? ? 139 SER A CA 6 ATOM 13615 C C . SER A 1 139 ? 0.307 26.327 -3.182 1.00 0.00 ? ? ? ? ? 139 SER A C 6 ATOM 13616 O O . SER A 1 139 ? -0.734 25.674 -3.233 1.00 0.00 ? ? ? ? ? 139 SER A O 6 ATOM 13617 C CB . SER A 1 139 ? 1.233 27.302 -5.303 1.00 0.00 ? ? ? ? ? 139 SER A CB 6 ATOM 13618 O OG . SER A 1 139 ? 2.312 27.307 -6.233 1.00 0.00 ? ? ? ? ? 139 SER A OG 6 ATOM 13619 H H . SER A 1 139 ? 2.056 24.281 -4.786 1.00 0.00 ? ? ? ? ? 139 SER A H 6 ATOM 13620 H HA . SER A 1 139 ? 2.370 26.207 -3.837 1.00 0.00 ? ? ? ? ? 139 SER A HA 6 ATOM 13621 H HB2 . SER A 1 139 ? 0.291 27.187 -5.840 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 6 ATOM 13622 H HB3 . SER A 1 139 ? 1.192 28.263 -4.790 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 6 ATOM 13623 H HG . SER A 1 139 ? 1.957 27.284 -7.168 1.00 0.00 ? ? ? ? ? 139 SER A HG 6 ATOM 13624 N N . LYS A 1 140 ? 0.606 27.189 -2.221 1.00 0.00 ? ? ? ? ? 140 LYS A N 6 ATOM 13625 C CA . LYS A 1 140 ? -0.312 27.431 -1.120 1.00 0.00 ? ? ? ? ? 140 LYS A CA 6 ATOM 13626 C C . LYS A 1 140 ? 0.000 28.790 -0.491 1.00 0.00 ? ? ? ? ? 140 LYS A C 6 ATOM 13627 O O . LYS A 1 140 ? 0.992 29.427 -0.841 1.00 0.00 ? ? ? ? ? 140 LYS A O 6 ATOM 13628 C CB . LYS A 1 140 ? -0.273 26.269 -0.125 1.00 0.00 ? ? ? ? ? 140 LYS A CB 6 ATOM 13629 C CG . LYS A 1 140 ? -1.593 25.495 -0.134 1.00 0.00 ? ? ? ? ? 140 LYS A CG 6 ATOM 13630 C CD . LYS A 1 140 ? -1.596 24.403 0.938 1.00 0.00 ? ? ? ? ? 140 LYS A CD 6 ATOM 13631 C CE . LYS A 1 140 ? -3.010 23.869 1.172 1.00 0.00 ? ? ? ? ? 140 LYS A CE 6 ATOM 13632 N NZ . LYS A 1 140 ? -3.539 24.354 2.467 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 6 ATOM 13633 H H . LYS A 1 140 ? 1.455 27.716 -2.186 1.00 0.00 ? ? ? ? ? 140 LYS A H 6 ATOM 13634 H HA . LYS A 1 140 ? -1.319 27.465 -1.536 1.00 0.00 ? ? ? ? ? 140 LYS A HA 6 ATOM 13635 H HB2 . LYS A 1 140 ? 0.548 25.597 -0.376 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 6 ATOM 13636 H HB3 . LYS A 1 140 ? -0.077 26.650 0.877 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 6 ATOM 13637 H HG2 . LYS A 1 140 ? -2.422 26.181 0.038 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 6 ATOM 13638 H HG3 . LYS A 1 140 ? -1.748 25.046 -1.116 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 6 ATOM 13639 H HD2 . LYS A 1 140 ? -0.941 23.587 0.633 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 6 ATOM 13640 H HD3 . LYS A 1 140 ? -1.195 24.803 1.869 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 6 ATOM 13641 H HE2 . LYS A 1 140 ? -3.665 24.189 0.362 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 6 ATOM 13642 H HE3 . LYS A 1 140 ? -3.000 22.779 1.162 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 6 ATOM 13643 H HZ1 . LYS A 1 140 ? -2.955 24.025 3.209 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 6 ATOM 13644 H HZ2 . LYS A 1 140 ? -3.550 25.354 2.469 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 6 ATOM 13645 H HZ3 . LYS A 1 140 ? -4.469 24.010 2.597 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 6 ATOM 13646 N N . PRO A 1 141 ? -0.888 29.204 0.452 1.00 0.00 ? ? ? ? ? 141 PRO A N 6 ATOM 13647 C CA . PRO A 1 141 ? -0.718 30.476 1.133 1.00 0.00 ? ? ? ? ? 141 PRO A CA 6 ATOM 13648 C C . PRO A 1 141 ? 0.401 30.395 2.174 1.00 0.00 ? ? ? ? ? 141 PRO A C 6 ATOM 13649 O O . PRO A 1 141 ? 0.135 30.242 3.365 1.00 0.00 ? ? ? ? ? 141 PRO A O 6 ATOM 13650 C CB . PRO A 1 141 ? -2.076 30.781 1.744 1.00 0.00 ? ? ? ? ? 141 PRO A CB 6 ATOM 13651 C CG . PRO A 1 141 ? -2.824 29.458 1.778 1.00 0.00 ? ? ? ? ? 141 PRO A CG 6 ATOM 13652 C CD . PRO A 1 141 ? -2.075 28.476 0.892 1.00 0.00 ? ? ? ? ? 141 PRO A CD 6 ATOM 13653 H HA . PRO A 1 141 ? -0.436 31.183 0.484 1.00 0.00 ? ? ? ? ? 141 PRO A HA 6 ATOM 13654 H HB2 . PRO A 1 141 ? -1.970 31.195 2.746 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 6 ATOM 13655 H HB3 . PRO A 1 141 ? -2.615 31.519 1.149 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 6 ATOM 13656 H HG2 . PRO A 1 141 ? -2.885 29.080 2.799 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 6 ATOM 13657 H HG3 . PRO A 1 141 ? -3.846 29.588 1.424 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 6 ATOM 13658 H HD2 . PRO A 1 141 ? -1.804 27.574 1.441 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 6 ATOM 13659 H HD3 . PRO A 1 141 ? -2.684 28.163 0.044 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 6 ATOM 13660 N N . ASN A 1 142 ? 1.628 30.501 1.686 1.00 0.00 ? ? ? ? ? 142 ASN A N 6 ATOM 13661 C CA . ASN A 1 142 ? 2.788 30.441 2.559 1.00 0.00 ? ? ? ? ? 142 ASN A CA 6 ATOM 13662 C C . ASN A 1 142 ? 2.606 29.302 3.565 1.00 0.00 ? ? ? ? ? 142 ASN A C 6 ATOM 13663 O O . ASN A 1 142 ? 2.081 29.512 4.657 1.00 0.00 ? ? ? ? ? 142 ASN A O 6 ATOM 13664 C CB . ASN A 1 142 ? 2.953 31.743 3.345 1.00 0.00 ? ? ? ? ? 142 ASN A CB 6 ATOM 13665 C CG . ASN A 1 142 ? 3.652 32.810 2.499 1.00 0.00 ? ? ? ? ? 142 ASN A CG 6 ATOM 13666 O OD1 . ASN A 1 142 ? 3.423 32.941 1.308 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 6 ATOM 13667 N ND2 . ASN A 1 142 ? 4.513 33.561 3.178 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 6 ATOM 13668 H H . ASN A 1 142 ? 1.835 30.625 0.716 1.00 0.00 ? ? ? ? ? 142 ASN A H 6 ATOM 13669 H HA . ASN A 1 142 ? 3.638 30.280 1.896 1.00 0.00 ? ? ? ? ? 142 ASN A HA 6 ATOM 13670 H HB2 . ASN A 1 142 ? 1.976 32.108 3.662 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 6 ATOM 13671 H HB3 . ASN A 1 142 ? 3.532 31.556 4.250 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 6 ATOM 13672 H HD21 . ASN A 1 142 ? 4.654 33.401 4.155 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 6 ATOM 13673 H HD22 . ASN A 1 142 ? 5.020 34.287 2.712 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 6 ATOM 13674 N N . SER A 1 143 ? 3.051 28.122 3.160 1.00 0.00 ? ? ? ? ? 143 SER A N 6 ATOM 13675 C CA . SER A 1 143 ? 2.944 26.949 4.012 1.00 0.00 ? ? ? ? ? 143 SER A CA 6 ATOM 13676 C C . SER A 1 143 ? 3.654 25.762 3.359 1.00 0.00 ? ? ? ? ? 143 SER A C 6 ATOM 13677 O O . SER A 1 143 ? 3.012 24.788 2.968 1.00 0.00 ? ? ? ? ? 143 SER A O 6 ATOM 13678 C CB . SER A 1 143 ? 1.480 26.604 4.292 1.00 0.00 ? ? ? ? ? 143 SER A CB 6 ATOM 13679 O OG . SER A 1 143 ? 1.319 25.246 4.693 1.00 0.00 ? ? ? ? ? 143 SER A OG 6 ATOM 13680 H H . SER A 1 143 ? 3.477 27.960 2.270 1.00 0.00 ? ? ? ? ? 143 SER A H 6 ATOM 13681 H HA . SER A 1 143 ? 3.437 27.224 4.944 1.00 0.00 ? ? ? ? ? 143 SER A HA 6 ATOM 13682 H HB2 . SER A 1 143 ? 1.095 27.260 5.072 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 6 ATOM 13683 H HB3 . SER A 1 143 ? 0.886 26.790 3.397 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 6 ATOM 13684 H HG . SER A 1 143 ? 0.426 24.906 4.399 1.00 0.00 ? ? ? ? ? 143 SER A HG 6 ATOM 13685 N N . LEU A 1 144 ? 4.970 25.881 3.261 1.00 0.00 ? ? ? ? ? 144 LEU A N 6 ATOM 13686 C CA . LEU A 1 144 ? 5.775 24.830 2.662 1.00 0.00 ? ? ? ? ? 144 LEU A CA 6 ATOM 13687 C C . LEU A 1 144 ? 7.232 24.998 3.098 1.00 0.00 ? ? ? ? ? 144 LEU A C 6 ATOM 13688 O O . LEU A 1 144 ? 7.890 24.026 3.465 1.00 0.00 ? ? ? ? ? 144 LEU A O 6 ATOM 13689 C CB . LEU A 1 144 ? 5.585 24.808 1.144 1.00 0.00 ? ? ? ? ? 144 LEU A CB 6 ATOM 13690 C CG . LEU A 1 144 ? 6.651 25.537 0.325 1.00 0.00 ? ? ? ? ? 144 LEU A CG 6 ATOM 13691 C CD1 . LEU A 1 144 ? 6.670 25.035 -1.121 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 6 ATOM 13692 C CD2 . LEU A 1 144 ? 6.461 27.054 0.402 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 6 ATOM 13693 H H . LEU A 1 144 ? 5.485 26.677 3.581 1.00 0.00 ? ? ? ? ? 144 LEU A H 6 ATOM 13694 H HA . LEU A 1 144 ? 5.407 23.878 3.047 1.00 0.00 ? ? ? ? ? 144 LEU A HA 6 ATOM 13695 H HB2 . LEU A 1 144 ? 5.551 23.769 0.817 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 6 ATOM 13696 H HB3 . LEU A 1 144 ? 4.614 25.247 0.913 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 6 ATOM 13697 H HG . LEU A 1 144 ? 7.627 25.313 0.756 1.00 0.00 ? ? ? ? ? 144 LEU A HG 6 ATOM 13698 H HD11 . LEU A 1 144 ? 7.673 25.150 -1.532 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 6 ATOM 13699 H HD12 . LEU A 1 144 ? 6.386 23.983 -1.144 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 6 ATOM 13700 H HD13 . LEU A 1 144 ? 5.965 25.615 -1.716 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 6 ATOM 13701 H HD21 . LEU A 1 144 ? 7.430 27.536 0.527 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 6 ATOM 13702 H HD22 . LEU A 1 144 ? 5.994 27.409 -0.517 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 6 ATOM 13703 H HD23 . LEU A 1 144 ? 5.822 27.296 1.252 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 6 ATOM 13704 N N . MET A 1 145 ? 7.693 26.239 3.042 1.00 0.00 ? ? ? ? ? 145 MET A N 6 ATOM 13705 C CA . MET A 1 145 ? 9.060 26.547 3.426 1.00 0.00 ? ? ? ? ? 145 MET A CA 6 ATOM 13706 C C . MET A 1 145 ? 10.059 25.899 2.464 1.00 0.00 ? ? ? ? ? 145 MET A C 6 ATOM 13707 O O . MET A 1 145 ? 9.888 24.747 2.070 1.00 0.00 ? ? ? ? ? 145 MET A O 6 ATOM 13708 C CB . MET A 1 145 ? 9.318 26.041 4.847 1.00 0.00 ? ? ? ? ? 145 MET A CB 6 ATOM 13709 C CG . MET A 1 145 ? 9.440 27.206 5.830 1.00 0.00 ? ? ? ? ? 145 MET A CG 6 ATOM 13710 S SD . MET A 1 145 ? 11.134 27.379 6.365 1.00 0.00 ? ? ? ? ? 145 MET A SD 6 ATOM 13711 C CE . MET A 1 145 ? 10.900 28.392 7.816 1.00 0.00 ? ? ? ? ? 145 MET A CE 6 ATOM 13712 H H . MET A 1 145 ? 7.151 27.024 2.742 1.00 0.00 ? ? ? ? ? 145 MET A H 6 ATOM 13713 H HA . MET A 1 145 ? 9.142 27.632 3.370 1.00 0.00 ? ? ? ? ? 145 MET A HA 6 ATOM 13714 H HB2 . MET A 1 145 ? 8.505 25.383 5.156 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 6 ATOM 13715 H HB3 . MET A 1 145 ? 10.232 25.447 4.865 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 6 ATOM 13716 H HG2 . MET A 1 145 ? 9.104 28.129 5.357 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 6 ATOM 13717 H HG3 . MET A 1 145 ? 8.794 27.036 6.691 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 6 ATOM 13718 H HE1 . MET A 1 145 ? 9.967 28.115 8.305 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 6 ATOM 13719 H HE2 . MET A 1 145 ? 11.731 28.239 8.504 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 6 ATOM 13720 H HE3 . MET A 1 145 ? 10.859 29.441 7.523 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 6 ATOM 13721 N N . LEU A 1 146 ? 11.079 26.669 2.114 1.00 0.00 ? ? ? ? ? 146 LEU A N 6 ATOM 13722 C CA . LEU A 1 146 ? 12.105 26.185 1.206 1.00 0.00 ? ? ? ? ? 146 LEU A CA 6 ATOM 13723 C C . LEU A 1 146 ? 12.565 24.797 1.657 1.00 0.00 ? ? ? ? ? 146 LEU A C 6 ATOM 13724 O O . LEU A 1 146 ? 13.399 24.676 2.553 1.00 0.00 ? ? ? ? ? 146 LEU A O 6 ATOM 13725 C CB . LEU A 1 146 ? 13.241 27.203 1.091 1.00 0.00 ? ? ? ? ? 146 LEU A CB 6 ATOM 13726 C CG . LEU A 1 146 ? 12.971 28.412 0.194 1.00 0.00 ? ? ? ? ? 146 LEU A CG 6 ATOM 13727 C CD1 . LEU A 1 146 ? 14.133 29.405 0.247 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 6 ATOM 13728 C CD2 . LEU A 1 146 ? 12.656 27.974 -1.238 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 6 ATOM 13729 H H . LEU A 1 146 ? 11.210 27.606 2.440 1.00 0.00 ? ? ? ? ? 146 LEU A H 6 ATOM 13730 H HA . LEU A 1 146 ? 11.651 26.095 0.219 1.00 0.00 ? ? ? ? ? 146 LEU A HA 6 ATOM 13731 H HB2 . LEU A 1 146 ? 13.482 27.563 2.091 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 6 ATOM 13732 H HB3 . LEU A 1 146 ? 14.126 26.688 0.716 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 6 ATOM 13733 H HG . LEU A 1 146 ? 12.089 28.928 0.574 1.00 0.00 ? ? ? ? ? 146 LEU A HG 6 ATOM 13734 H HD11 . LEU A 1 146 ? 15.031 28.936 -0.156 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 6 ATOM 13735 H HD12 . LEU A 1 146 ? 13.886 30.286 -0.345 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 6 ATOM 13736 H HD13 . LEU A 1 146 ? 14.311 29.702 1.281 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 6 ATOM 13737 H HD21 . LEU A 1 146 ? 11.643 28.280 -1.497 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 6 ATOM 13738 H HD22 . LEU A 1 146 ? 13.363 28.440 -1.924 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 6 ATOM 13739 H HD23 . LEU A 1 146 ? 12.739 26.889 -1.312 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 6 ATOM 13740 N N . SER A 1 147 ? 12.001 23.785 1.014 1.00 0.00 ? ? ? ? ? 147 SER A N 6 ATOM 13741 C CA . SER A 1 147 ? 12.343 22.410 1.338 1.00 0.00 ? ? ? ? ? 147 SER A CA 6 ATOM 13742 C C . SER A 1 147 ? 11.572 21.451 0.429 1.00 0.00 ? ? ? ? ? 147 SER A C 6 ATOM 13743 O O . SER A 1 147 ? 10.367 21.606 0.236 1.00 0.00 ? ? ? ? ? 147 SER A O 6 ATOM 13744 C CB . SER A 1 147 ? 12.049 22.100 2.807 1.00 0.00 ? ? ? ? ? 147 SER A CB 6 ATOM 13745 O OG . SER A 1 147 ? 13.209 22.236 3.624 1.00 0.00 ? ? ? ? ? 147 SER A OG 6 ATOM 13746 H H . SER A 1 147 ? 11.324 23.892 0.287 1.00 0.00 ? ? ? ? ? 147 SER A H 6 ATOM 13747 H HA . SER A 1 147 ? 13.415 22.329 1.158 1.00 0.00 ? ? ? ? ? 147 SER A HA 6 ATOM 13748 H HB2 . SER A 1 147 ? 11.270 22.770 3.170 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 6 ATOM 13749 H HB3 . SER A 1 147 ? 11.662 21.085 2.893 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 6 ATOM 13750 H HG . SER A 1 147 ? 13.236 21.505 4.305 1.00 0.00 ? ? ? ? ? 147 SER A HG 6 ATOM 13751 N N . GLY A 1 148 ? 12.299 20.481 -0.107 1.00 0.00 ? ? ? ? ? 148 GLY A N 6 ATOM 13752 C CA . GLY A 1 148 ? 11.698 19.497 -0.991 1.00 0.00 ? ? ? ? ? 148 GLY A CA 6 ATOM 13753 C C . GLY A 1 148 ? 12.248 19.630 -2.413 1.00 0.00 ? ? ? ? ? 148 GLY A C 6 ATOM 13754 O O . GLY A 1 148 ? 11.869 20.542 -3.146 1.00 0.00 ? ? ? ? ? 148 GLY A O 6 ATOM 13755 H H . GLY A 1 148 ? 13.278 20.362 0.055 1.00 0.00 ? ? ? ? ? 148 GLY A H 6 ATOM 13756 H HA2 . GLY A 1 148 ? 11.896 18.494 -0.613 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 6 ATOM 13757 H HA3 . GLY A 1 148 ? 10.616 19.626 -1.002 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 6 ATOM 13758 N N . PRO A 1 149 ? 13.155 18.681 -2.769 1.00 0.00 ? ? ? ? ? 149 PRO A N 6 ATOM 13759 C CA . PRO A 1 149 ? 13.760 18.683 -4.090 1.00 0.00 ? ? ? ? ? 149 PRO A CA 6 ATOM 13760 C C . PRO A 1 149 ? 12.772 18.185 -5.147 1.00 0.00 ? ? ? ? ? 149 PRO A C 6 ATOM 13761 O O . PRO A 1 149 ? 11.712 17.659 -4.812 1.00 0.00 ? ? ? ? ? 149 PRO A O 6 ATOM 13762 C CB . PRO A 1 149 ? 14.989 17.798 -3.961 1.00 0.00 ? ? ? ? ? 149 PRO A CB 6 ATOM 13763 C CG . PRO A 1 149 ? 14.771 16.963 -2.710 1.00 0.00 ? ? ? ? ? 149 PRO A CG 6 ATOM 13764 C CD . PRO A 1 149 ? 13.626 17.585 -1.928 1.00 0.00 ? ? ? ? ? 149 PRO A CD 6 ATOM 13765 H HA . PRO A 1 149 ? 14.001 19.616 -4.360 1.00 0.00 ? ? ? ? ? 149 PRO A HA 6 ATOM 13766 H HB2 . PRO A 1 149 ? 15.105 17.162 -4.839 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 6 ATOM 13767 H HB3 . PRO A 1 149 ? 15.895 18.397 -3.879 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 6 ATOM 13768 H HG2 . PRO A 1 149 ? 14.538 15.932 -2.974 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 6 ATOM 13769 H HG3 . PRO A 1 149 ? 15.678 16.940 -2.105 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 6 ATOM 13770 H HD2 . PRO A 1 149 ? 12.834 16.860 -1.741 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 6 ATOM 13771 H HD3 . PRO A 1 149 ? 13.961 17.948 -0.956 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 6 ATOM 13772 N N . SER A 1 150 ? 13.155 18.369 -6.402 1.00 0.00 ? ? ? ? ? 150 SER A N 6 ATOM 13773 C CA . SER A 1 150 ? 12.316 17.945 -7.510 1.00 0.00 ? ? ? ? ? 150 SER A CA 6 ATOM 13774 C C . SER A 1 150 ? 12.173 16.421 -7.505 1.00 0.00 ? ? ? ? ? 150 SER A C 6 ATOM 13775 O O . SER A 1 150 ? 13.071 15.712 -7.054 1.00 0.00 ? ? ? ? ? 150 SER A O 6 ATOM 13776 C CB . SER A 1 150 ? 12.888 18.419 -8.847 1.00 0.00 ? ? ? ? ? 150 SER A CB 6 ATOM 13777 O OG . SER A 1 150 ? 11.925 19.136 -9.615 1.00 0.00 ? ? ? ? ? 150 SER A OG 6 ATOM 13778 H H . SER A 1 150 ? 14.019 18.797 -6.666 1.00 0.00 ? ? ? ? ? 150 SER A H 6 ATOM 13779 H HA . SER A 1 150 ? 11.350 18.420 -7.339 1.00 0.00 ? ? ? ? ? 150 SER A HA 6 ATOM 13780 H HB2 . SER A 1 150 ? 13.754 19.056 -8.665 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 6 ATOM 13781 H HB3 . SER A 1 150 ? 13.239 17.559 -9.417 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 6 ATOM 13782 H HG . SER A 1 150 ? 11.067 18.625 -9.651 1.00 0.00 ? ? ? ? ? 150 SER A HG 6 ATOM 13783 N N . SER A 1 151 ? 11.037 15.964 -8.011 1.00 0.00 ? ? ? ? ? 151 SER A N 6 ATOM 13784 C CA . SER A 1 151 ? 10.765 14.538 -8.071 1.00 0.00 ? ? ? ? ? 151 SER A CA 6 ATOM 13785 C C . SER A 1 151 ? 9.756 14.243 -9.182 1.00 0.00 ? ? ? ? ? 151 SER A C 6 ATOM 13786 O O . SER A 1 151 ? 9.118 15.157 -9.704 1.00 0.00 ? ? ? ? ? 151 SER A O 6 ATOM 13787 C CB . SER A 1 151 ? 10.243 14.020 -6.729 1.00 0.00 ? ? ? ? ? 151 SER A CB 6 ATOM 13788 O OG . SER A 1 151 ? 10.996 12.907 -6.256 1.00 0.00 ? ? ? ? ? 151 SER A OG 6 ATOM 13789 H H . SER A 1 151 ? 10.312 16.548 -8.376 1.00 0.00 ? ? ? ? ? 151 SER A H 6 ATOM 13790 H HA . SER A 1 151 ? 11.724 14.070 -8.291 1.00 0.00 ? ? ? ? ? 151 SER A HA 6 ATOM 13791 H HB2 . SER A 1 151 ? 10.280 14.822 -5.992 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 6 ATOM 13792 H HB3 . SER A 1 151 ? 9.197 13.732 -6.834 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 6 ATOM 13793 H HG . SER A 1 151 ? 11.499 12.488 -7.012 1.00 0.00 ? ? ? ? ? 151 SER A HG 6 ATOM 13794 N N . GLY A 1 152 ? 9.643 12.965 -9.512 1.00 0.00 ? ? ? ? ? 152 GLY A N 6 ATOM 13795 C CA . GLY A 1 152 ? 8.722 12.539 -10.552 1.00 0.00 ? ? ? ? ? 152 GLY A CA 6 ATOM 13796 C C . GLY A 1 152 ? 8.766 13.493 -11.747 1.00 0.00 ? ? ? ? ? 152 GLY A C 6 ATOM 13797 O O . GLY A 1 152 ? 8.219 13.191 -12.807 1.00 0.00 ? ? ? ? ? 152 GLY A O 6 ATOM 13798 H H . GLY A 1 152 ? 10.165 12.229 -9.082 1.00 0.00 ? ? ? ? ? 152 GLY A H 6 ATOM 13799 H HA2 . GLY A 1 152 ? 8.976 11.530 -10.877 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 6 ATOM 13800 H HA3 . GLY A 1 152 ? 7.709 12.499 -10.151 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 6 ATOM 13801 N N . GLY A 1 1 ? -8.268 21.950 -28.199 1.00 0.00 ? ? ? ? ? 1 GLY A N 7 ATOM 13802 C CA . GLY A 1 1 ? -8.195 21.250 -26.928 1.00 0.00 ? ? ? ? ? 1 GLY A CA 7 ATOM 13803 C C . GLY A 1 1 ? -8.702 19.813 -27.063 1.00 0.00 ? ? ? ? ? 1 GLY A C 7 ATOM 13804 O O . GLY A 1 1 ? -9.072 19.381 -28.153 1.00 0.00 ? ? ? ? ? 1 GLY A O 7 ATOM 13805 H 1H . GLY A 1 1 ? -9.123 21.825 -28.702 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 7 ATOM 13806 H HA2 . GLY A 1 1 ? -7.166 21.244 -26.570 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 7 ATOM 13807 H HA3 . GLY A 1 1 ? -8.788 21.780 -26.183 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 7 ATOM 13808 N N . SER A 1 2 ? -8.703 19.112 -25.939 1.00 0.00 ? ? ? ? ? 2 SER A N 7 ATOM 13809 C CA . SER A 1 2 ? -9.159 17.732 -25.918 1.00 0.00 ? ? ? ? ? 2 SER A CA 7 ATOM 13810 C C . SER A 1 2 ? -8.541 16.959 -27.085 1.00 0.00 ? ? ? ? ? 2 SER A C 7 ATOM 13811 O O . SER A 1 2 ? -9.160 16.820 -28.139 1.00 0.00 ? ? ? ? ? 2 SER A O 7 ATOM 13812 C CB . SER A 1 2 ? -10.685 17.655 -25.979 1.00 0.00 ? ? ? ? ? 2 SER A CB 7 ATOM 13813 O OG . SER A 1 2 ? -11.276 17.729 -24.684 1.00 0.00 ? ? ? ? ? 2 SER A OG 7 ATOM 13814 H H . SER A 1 2 ? -8.401 19.470 -25.055 1.00 0.00 ? ? ? ? ? 2 SER A H 7 ATOM 13815 H HA . SER A 1 2 ? -8.813 17.328 -24.966 1.00 0.00 ? ? ? ? ? 2 SER A HA 7 ATOM 13816 H HB2 . SER A 1 2 ? -11.065 18.468 -26.598 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 7 ATOM 13817 H HB3 . SER A 1 2 ? -10.982 16.723 -26.460 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 7 ATOM 13818 H HG . SER A 1 2 ? -11.538 16.815 -24.375 1.00 0.00 ? ? ? ? ? 2 SER A HG 7 ATOM 13819 N N . SER A 1 3 ? -7.328 16.477 -26.858 1.00 0.00 ? ? ? ? ? 3 SER A N 7 ATOM 13820 C CA . SER A 1 3 ? -6.620 15.722 -27.878 1.00 0.00 ? ? ? ? ? 3 SER A CA 7 ATOM 13821 C C . SER A 1 3 ? -5.610 14.778 -27.223 1.00 0.00 ? ? ? ? ? 3 SER A C 7 ATOM 13822 O O . SER A 1 3 ? -5.089 15.069 -26.147 1.00 0.00 ? ? ? ? ? 3 SER A O 7 ATOM 13823 C CB . SER A 1 3 ? -5.913 16.655 -28.862 1.00 0.00 ? ? ? ? ? 3 SER A CB 7 ATOM 13824 O OG . SER A 1 3 ? -6.826 17.530 -29.519 1.00 0.00 ? ? ? ? ? 3 SER A OG 7 ATOM 13825 H H . SER A 1 3 ? -6.831 16.595 -25.998 1.00 0.00 ? ? ? ? ? 3 SER A H 7 ATOM 13826 H HA . SER A 1 3 ? -7.388 15.156 -28.403 1.00 0.00 ? ? ? ? ? 3 SER A HA 7 ATOM 13827 H HB2 . SER A 1 3 ? -5.165 17.245 -28.330 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 7 ATOM 13828 H HB3 . SER A 1 3 ? -5.380 16.062 -29.606 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 7 ATOM 13829 H HG . SER A 1 3 ? -7.690 17.056 -29.691 1.00 0.00 ? ? ? ? ? 3 SER A HG 7 ATOM 13830 N N . GLY A 1 4 ? -5.364 13.665 -27.899 1.00 0.00 ? ? ? ? ? 4 GLY A N 7 ATOM 13831 C CA . GLY A 1 4 ? -4.425 12.676 -27.396 1.00 0.00 ? ? ? ? ? 4 GLY A CA 7 ATOM 13832 C C . GLY A 1 4 ? -4.866 11.260 -27.775 1.00 0.00 ? ? ? ? ? 4 GLY A C 7 ATOM 13833 O O . GLY A 1 4 ? -6.056 11.001 -27.942 1.00 0.00 ? ? ? ? ? 4 GLY A O 7 ATOM 13834 H H . GLY A 1 4 ? -5.791 13.436 -28.773 1.00 0.00 ? ? ? ? ? 4 GLY A H 7 ATOM 13835 H HA2 . GLY A 1 4 ? -3.433 12.872 -27.801 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 7 ATOM 13836 H HA3 . GLY A 1 4 ? -4.350 12.759 -26.312 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 7 ATOM 13837 N N . SER A 1 5 ? -3.881 10.382 -27.899 1.00 0.00 ? ? ? ? ? 5 SER A N 7 ATOM 13838 C CA . SER A 1 5 ? -4.152 9.000 -28.254 1.00 0.00 ? ? ? ? ? 5 SER A CA 7 ATOM 13839 C C . SER A 1 5 ? -4.312 8.155 -26.988 1.00 0.00 ? ? ? ? ? 5 SER A C 7 ATOM 13840 O O . SER A 1 5 ? -3.767 8.494 -25.939 1.00 0.00 ? ? ? ? ? 5 SER A O 7 ATOM 13841 C CB . SER A 1 5 ? -3.040 8.430 -29.136 1.00 0.00 ? ? ? ? ? 5 SER A CB 7 ATOM 13842 O OG . SER A 1 5 ? -3.120 8.912 -30.475 1.00 0.00 ? ? ? ? ? 5 SER A OG 7 ATOM 13843 H H . SER A 1 5 ? -2.916 10.602 -27.761 1.00 0.00 ? ? ? ? ? 5 SER A H 7 ATOM 13844 H HA . SER A 1 5 ? -5.085 9.024 -28.818 1.00 0.00 ? ? ? ? ? 5 SER A HA 7 ATOM 13845 H HB2 . SER A 1 5 ? -2.070 8.694 -28.713 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 7 ATOM 13846 H HB3 . SER A 1 5 ? -3.100 7.341 -29.138 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 7 ATOM 13847 H HG . SER A 1 5 ? -3.724 8.326 -31.014 1.00 0.00 ? ? ? ? ? 5 SER A HG 7 ATOM 13848 N N . SER A 1 6 ? -5.061 7.072 -27.129 1.00 0.00 ? ? ? ? ? 6 SER A N 7 ATOM 13849 C CA . SER A 1 6 ? -5.298 6.176 -26.009 1.00 0.00 ? ? ? ? ? 6 SER A CA 7 ATOM 13850 C C . SER A 1 6 ? -6.038 6.917 -24.894 1.00 0.00 ? ? ? ? ? 6 SER A C 7 ATOM 13851 O O . SER A 1 6 ? -6.172 8.139 -24.939 1.00 0.00 ? ? ? ? ? 6 SER A O 7 ATOM 13852 C CB . SER A 1 6 ? -3.986 5.595 -25.481 1.00 0.00 ? ? ? ? ? 6 SER A CB 7 ATOM 13853 O OG . SER A 1 6 ? -4.162 4.292 -24.931 1.00 0.00 ? ? ? ? ? 6 SER A OG 7 ATOM 13854 H H . SER A 1 6 ? -5.501 6.803 -27.986 1.00 0.00 ? ? ? ? ? 6 SER A H 7 ATOM 13855 H HA . SER A 1 6 ? -5.916 5.372 -26.409 1.00 0.00 ? ? ? ? ? 6 SER A HA 7 ATOM 13856 H HB2 . SER A 1 6 ? -3.257 5.551 -26.290 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 7 ATOM 13857 H HB3 . SER A 1 6 ? -3.577 6.257 -24.718 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 7 ATOM 13858 H HG . SER A 1 6 ? -4.838 3.784 -25.465 1.00 0.00 ? ? ? ? ? 6 SER A HG 7 ATOM 13859 N N . GLY A 1 7 ? -6.498 6.147 -23.919 1.00 0.00 ? ? ? ? ? 7 GLY A N 7 ATOM 13860 C CA . GLY A 1 7 ? -7.220 6.716 -22.794 1.00 0.00 ? ? ? ? ? 7 GLY A CA 7 ATOM 13861 C C . GLY A 1 7 ? -6.944 5.929 -21.511 1.00 0.00 ? ? ? ? ? 7 GLY A C 7 ATOM 13862 O O . GLY A 1 7 ? -5.794 5.801 -21.093 1.00 0.00 ? ? ? ? ? 7 GLY A O 7 ATOM 13863 H H . GLY A 1 7 ? -6.384 5.154 -23.890 1.00 0.00 ? ? ? ? ? 7 GLY A H 7 ATOM 13864 H HA2 . GLY A 1 7 ? -6.927 7.756 -22.657 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 7 ATOM 13865 H HA3 . GLY A 1 7 ? -8.290 6.711 -23.004 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 7 ATOM 13866 N N . LYS A 1 8 ? -8.018 5.423 -20.922 1.00 0.00 ? ? ? ? ? 8 LYS A N 7 ATOM 13867 C CA . LYS A 1 8 ? -7.905 4.653 -19.695 1.00 0.00 ? ? ? ? ? 8 LYS A CA 7 ATOM 13868 C C . LYS A 1 8 ? -7.508 5.584 -18.548 1.00 0.00 ? ? ? ? ? 8 LYS A C 7 ATOM 13869 O O . LYS A 1 8 ? -7.015 6.687 -18.781 1.00 0.00 ? ? ? ? ? 8 LYS A O 7 ATOM 13870 C CB . LYS A 1 8 ? -6.950 3.473 -19.889 1.00 0.00 ? ? ? ? ? 8 LYS A CB 7 ATOM 13871 C CG . LYS A 1 8 ? -7.721 2.187 -20.192 1.00 0.00 ? ? ? ? ? 8 LYS A CG 7 ATOM 13872 C CD . LYS A 1 8 ? -6.893 0.953 -19.831 1.00 0.00 ? ? ? ? ? 8 LYS A CD 7 ATOM 13873 C CE . LYS A 1 8 ? -7.791 -0.266 -19.615 1.00 0.00 ? ? ? ? ? 8 LYS A CE 7 ATOM 13874 N NZ . LYS A 1 8 ? -7.378 -1.008 -18.403 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 7 ATOM 13875 H H . LYS A 1 8 ? -8.949 5.532 -21.268 1.00 0.00 ? ? ? ? ? 8 LYS A H 7 ATOM 13876 H HA . LYS A 1 8 ? -8.889 4.238 -19.478 1.00 0.00 ? ? ? ? ? 8 LYS A HA 7 ATOM 13877 H HB2 . LYS A 1 8 ? -6.260 3.689 -20.705 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 7 ATOM 13878 H HB3 . LYS A 1 8 ? -6.348 3.337 -18.991 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 7 ATOM 13879 H HG2 . LYS A 1 8 ? -8.656 2.179 -19.632 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 7 ATOM 13880 H HG3 . LYS A 1 8 ? -7.983 2.157 -21.250 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 7 ATOM 13881 H HD2 . LYS A 1 8 ? -6.176 0.745 -20.626 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 7 ATOM 13882 H HD3 . LYS A 1 8 ? -6.317 1.149 -18.926 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 7 ATOM 13883 H HE2 . LYS A 1 8 ? -8.829 0.052 -19.518 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 7 ATOM 13884 H HE3 . LYS A 1 8 ? -7.740 -0.922 -20.485 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 7 ATOM 13885 H HZ1 . LYS A 1 8 ? -8.175 -1.452 -17.995 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 7 ATOM 13886 H HZ2 . LYS A 1 8 ? -6.701 -1.701 -18.651 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 7 ATOM 13887 H HZ3 . LYS A 1 8 ? -6.977 -0.371 -17.744 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 7 ATOM 13888 N N . LYS A 1 9 ? -7.737 5.106 -17.334 1.00 0.00 ? ? ? ? ? 9 LYS A N 7 ATOM 13889 C CA . LYS A 1 9 ? -7.409 5.881 -16.150 1.00 0.00 ? ? ? ? ? 9 LYS A CA 7 ATOM 13890 C C . LYS A 1 9 ? -6.082 5.385 -15.571 1.00 0.00 ? ? ? ? ? 9 LYS A C 7 ATOM 13891 O O . LYS A 1 9 ? -5.640 4.280 -15.882 1.00 0.00 ? ? ? ? ? 9 LYS A O 7 ATOM 13892 C CB . LYS A 1 9 ? -8.566 5.848 -15.150 1.00 0.00 ? ? ? ? ? 9 LYS A CB 7 ATOM 13893 C CG . LYS A 1 9 ? -9.484 7.059 -15.333 1.00 0.00 ? ? ? ? ? 9 LYS A CG 7 ATOM 13894 C CD . LYS A 1 9 ? -10.905 6.620 -15.692 1.00 0.00 ? ? ? ? ? 9 LYS A CD 7 ATOM 13895 C CE . LYS A 1 9 ? -11.132 6.680 -17.204 1.00 0.00 ? ? ? ? ? 9 LYS A CE 7 ATOM 13896 N NZ . LYS A 1 9 ? -12.577 6.778 -17.507 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 7 ATOM 13897 H H . LYS A 1 9 ? -8.138 4.208 -17.153 1.00 0.00 ? ? ? ? ? 9 LYS A H 7 ATOM 13898 H HA . LYS A 1 9 ? -7.283 6.918 -16.463 1.00 0.00 ? ? ? ? ? 9 LYS A HA 7 ATOM 13899 H HB2 . LYS A 1 9 ? -9.139 4.930 -15.281 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 7 ATOM 13900 H HB3 . LYS A 1 9 ? -8.173 5.836 -14.133 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 7 ATOM 13901 H HG2 . LYS A 1 9 ? -9.502 7.648 -14.416 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 7 ATOM 13902 H HG3 . LYS A 1 9 ? -9.089 7.703 -16.119 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 7 ATOM 13903 H HD2 . LYS A 1 9 ? -11.078 5.605 -15.334 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 7 ATOM 13904 H HD3 . LYS A 1 9 ? -11.626 7.263 -15.187 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 7 ATOM 13905 H HE2 . LYS A 1 9 ? -10.607 7.538 -17.623 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 7 ATOM 13906 H HE3 . LYS A 1 9 ? -10.716 5.789 -17.675 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 7 ATOM 13907 H HZ1 . LYS A 1 9 ? -12.969 5.860 -17.569 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 7 ATOM 13908 H HZ2 . LYS A 1 9 ? -13.037 7.288 -16.780 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 7 ATOM 13909 H HZ3 . LYS A 1 9 ? -12.703 7.254 -18.378 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 7 ATOM 13910 N N . PRO A 1 10 ? -5.468 6.248 -14.718 1.00 0.00 ? ? ? ? ? 10 PRO A N 7 ATOM 13911 C CA . PRO A 1 10 ? -4.201 5.909 -14.093 1.00 0.00 ? ? ? ? ? 10 PRO A CA 7 ATOM 13912 C C . PRO A 1 10 ? -4.399 4.887 -12.972 1.00 0.00 ? ? ? ? ? 10 PRO A C 7 ATOM 13913 O O . PRO A 1 10 ? -5.063 5.173 -11.977 1.00 0.00 ? ? ? ? ? 10 PRO A O 7 ATOM 13914 C CB . PRO A 1 10 ? -3.639 7.232 -13.599 1.00 0.00 ? ? ? ? ? 10 PRO A CB 7 ATOM 13915 C CG . PRO A 1 10 ? -4.816 8.192 -13.550 1.00 0.00 ? ? ? ? ? 10 PRO A CG 7 ATOM 13916 C CD . PRO A 1 10 ? -5.962 7.565 -14.327 1.00 0.00 ? ? ? ? ? 10 PRO A CD 7 ATOM 13917 H HA . PRO A 1 10 ? -3.593 5.472 -14.757 1.00 0.00 ? ? ? ? ? 10 PRO A HA 7 ATOM 13918 H HB2 . PRO A 1 10 ? -3.185 7.120 -12.615 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 7 ATOM 13919 H HB3 . PRO A 1 10 ? -2.862 7.601 -14.269 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 7 ATOM 13920 H HG2 . PRO A 1 10 ? -5.113 8.380 -12.518 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 7 ATOM 13921 H HG3 . PRO A 1 10 ? -4.542 9.154 -13.983 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 7 ATOM 13922 H HD2 . PRO A 1 10 ? -6.860 7.486 -13.714 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 7 ATOM 13923 H HD3 . PRO A 1 10 ? -6.224 8.165 -15.199 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 7 ATOM 13924 N N . LEU A 1 11 ? -3.811 3.716 -13.171 1.00 0.00 ? ? ? ? ? 11 LEU A N 7 ATOM 13925 C CA . LEU A 1 11 ? -3.915 2.651 -12.189 1.00 0.00 ? ? ? ? ? 11 LEU A CA 7 ATOM 13926 C C . LEU A 1 11 ? -2.896 1.558 -12.519 1.00 0.00 ? ? ? ? ? 11 LEU A C 7 ATOM 13927 O O . LEU A 1 11 ? -3.090 0.787 -13.458 1.00 0.00 ? ? ? ? ? 11 LEU A O 7 ATOM 13928 C CB . LEU A 1 11 ? -5.355 2.142 -12.099 1.00 0.00 ? ? ? ? ? 11 LEU A CB 7 ATOM 13929 C CG . LEU A 1 11 ? -6.089 2.434 -10.789 1.00 0.00 ? ? ? ? ? 11 LEU A CG 7 ATOM 13930 C CD1 . LEU A 1 11 ? -7.507 2.943 -11.056 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 7 ATOM 13931 C CD2 . LEU A 1 11 ? -6.083 1.208 -9.873 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 7 ATOM 13932 H H . LEU A 1 11 ? -3.273 3.492 -13.983 1.00 0.00 ? ? ? ? ? 11 LEU A H 7 ATOM 13933 H HA . LEU A 1 11 ? -3.662 3.076 -11.217 1.00 0.00 ? ? ? ? ? 11 LEU A HA 7 ATOM 13934 H HB2 . LEU A 1 11 ? -5.926 2.581 -12.918 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 7 ATOM 13935 H HB3 . LEU A 1 11 ? -5.349 1.064 -12.257 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 7 ATOM 13936 H HG . LEU A 1 11 ? -5.555 3.228 -10.267 1.00 0.00 ? ? ? ? ? 11 LEU A HG 7 ATOM 13937 H HD11 . LEU A 1 11 ? -8.195 2.099 -11.094 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 7 ATOM 13938 H HD12 . LEU A 1 11 ? -7.806 3.621 -10.257 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 7 ATOM 13939 H HD13 . LEU A 1 11 ? -7.529 3.473 -12.009 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 7 ATOM 13940 H HD21 . LEU A 1 11 ? -5.741 1.499 -8.880 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 7 ATOM 13941 H HD22 . LEU A 1 11 ? -7.092 0.801 -9.805 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 7 ATOM 13942 H HD23 . LEU A 1 11 ? -5.413 0.452 -10.282 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 7 ATOM 13943 N N . SER A 1 12 ? -1.832 1.526 -11.730 1.00 0.00 ? ? ? ? ? 12 SER A N 7 ATOM 13944 C CA . SER A 1 12 ? -0.783 0.541 -11.927 1.00 0.00 ? ? ? ? ? 12 SER A CA 7 ATOM 13945 C C . SER A 1 12 ? -0.365 -0.055 -10.581 1.00 0.00 ? ? ? ? ? 12 SER A C 7 ATOM 13946 O O . SER A 1 12 ? -0.464 0.605 -9.548 1.00 0.00 ? ? ? ? ? 12 SER A O 7 ATOM 13947 C CB . SER A 1 12 ? 0.426 1.157 -12.633 1.00 0.00 ? ? ? ? ? 12 SER A CB 7 ATOM 13948 O OG . SER A 1 12 ? 0.180 1.378 -14.019 1.00 0.00 ? ? ? ? ? 12 SER A OG 7 ATOM 13949 H H . SER A 1 12 ? -1.682 2.157 -10.969 1.00 0.00 ? ? ? ? ? 12 SER A H 7 ATOM 13950 H HA . SER A 1 12 ? -1.223 -0.226 -12.565 1.00 0.00 ? ? ? ? ? 12 SER A HA 7 ATOM 13951 H HB2 . SER A 1 12 ? 0.682 2.103 -12.155 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 7 ATOM 13952 H HB3 . SER A 1 12 ? 1.287 0.499 -12.518 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 7 ATOM 13953 H HG . SER A 1 12 ? -0.643 0.886 -14.303 1.00 0.00 ? ? ? ? ? 12 SER A HG 7 ATOM 13954 N N . VAL A 1 13 ? 0.093 -1.297 -10.637 1.00 0.00 ? ? ? ? ? 13 VAL A N 7 ATOM 13955 C CA . VAL A 1 13 ? 0.526 -1.989 -9.435 1.00 0.00 ? ? ? ? ? 13 VAL A CA 7 ATOM 13956 C C . VAL A 1 13 ? 1.939 -2.535 -9.648 1.00 0.00 ? ? ? ? ? 13 VAL A C 7 ATOM 13957 O O . VAL A 1 13 ? 2.281 -2.973 -10.745 1.00 0.00 ? ? ? ? ? 13 VAL A O 7 ATOM 13958 C CB . VAL A 1 13 ? -0.485 -3.076 -9.064 1.00 0.00 ? ? ? ? ? 13 VAL A CB 7 ATOM 13959 C CG1 . VAL A 1 13 ? -1.863 -2.767 -9.653 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 7 ATOM 13960 C CG2 . VAL A 1 13 ? 0.005 -4.456 -9.508 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 7 ATOM 13961 H H . VAL A 1 13 ? 0.170 -1.828 -11.481 1.00 0.00 ? ? ? ? ? 13 VAL A H 7 ATOM 13962 H HA . VAL A 1 13 ? 0.550 -1.260 -8.626 1.00 0.00 ? ? ? ? ? 13 VAL A HA 7 ATOM 13963 H HB . VAL A 1 13 ? -0.580 -3.089 -7.978 1.00 0.00 ? ? ? ? ? 13 VAL A HB 7 ATOM 13964 H HG11 . VAL A 1 13 ? -2.062 -1.699 -9.571 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 7 ATOM 13965 H HG12 . VAL A 1 13 ? -1.884 -3.061 -10.702 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 7 ATOM 13966 H HG13 . VAL A 1 13 ? -2.625 -3.322 -9.105 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 7 ATOM 13967 H HG21 . VAL A 1 13 ? 0.586 -4.357 -10.425 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 7 ATOM 13968 H HG22 . VAL A 1 13 ? 0.629 -4.889 -8.727 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 7 ATOM 13969 H HG23 . VAL A 1 13 ? -0.852 -5.104 -9.690 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 7 ATOM 13970 N N . PHE A 1 14 ? 2.723 -2.491 -8.580 1.00 0.00 ? ? ? ? ? 14 PHE A N 7 ATOM 13971 C CA . PHE A 1 14 ? 4.092 -2.976 -8.636 1.00 0.00 ? ? ? ? ? 14 PHE A CA 7 ATOM 13972 C C . PHE A 1 14 ? 4.131 -4.505 -8.666 1.00 0.00 ? ? ? ? ? 14 PHE A C 7 ATOM 13973 O O . PHE A 1 14 ? 4.064 -5.153 -7.622 1.00 0.00 ? ? ? ? ? 14 PHE A O 7 ATOM 13974 C CB . PHE A 1 14 ? 4.792 -2.485 -7.368 1.00 0.00 ? ? ? ? ? 14 PHE A CB 7 ATOM 13975 C CG . PHE A 1 14 ? 6.114 -3.196 -7.072 1.00 0.00 ? ? ? ? ? 14 PHE A CG 7 ATOM 13976 C CD1 . PHE A 1 14 ? 6.211 -4.035 -6.006 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 7 ATOM 13977 C CD2 . PHE A 1 14 ? 7.192 -2.989 -7.875 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 7 ATOM 13978 C CE1 . PHE A 1 14 ? 7.438 -4.696 -5.731 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 7 ATOM 13979 C CE2 . PHE A 1 14 ? 8.419 -3.650 -7.600 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 7 ATOM 13980 C CZ . PHE A 1 14 ? 8.516 -4.489 -6.534 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 7 ATOM 13981 H H . PHE A 1 14 ? 2.437 -2.134 -7.691 1.00 0.00 ? ? ? ? ? 14 PHE A H 7 ATOM 13982 H HA . PHE A 1 14 ? 4.536 -2.585 -9.551 1.00 0.00 ? ? ? ? ? 14 PHE A HA 7 ATOM 13983 H HB2 . PHE A 1 14 ? 4.980 -1.415 -7.460 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 7 ATOM 13984 H HB3 . PHE A 1 14 ? 4.122 -2.619 -6.519 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 7 ATOM 13985 H HD1 . PHE A 1 14 ? 5.347 -4.201 -5.363 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 7 ATOM 13986 H HD2 . PHE A 1 14 ? 7.115 -2.317 -8.729 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 7 ATOM 13987 H HE1 . PHE A 1 14 ? 7.516 -5.368 -4.877 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 7 ATOM 13988 H HE2 . PHE A 1 14 ? 9.283 -3.484 -8.244 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 7 ATOM 13989 H HZ . PHE A 1 14 ? 9.458 -4.995 -6.323 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 7 ATOM 13990 N N . LYS A 1 15 ? 4.239 -5.039 -9.874 1.00 0.00 ? ? ? ? ? 15 LYS A N 7 ATOM 13991 C CA . LYS A 1 15 ? 4.288 -6.480 -10.054 1.00 0.00 ? ? ? ? ? 15 LYS A CA 7 ATOM 13992 C C . LYS A 1 15 ? 5.451 -7.052 -9.241 1.00 0.00 ? ? ? ? ? 15 LYS A C 7 ATOM 13993 O O . LYS A 1 15 ? 6.611 -6.913 -9.627 1.00 0.00 ? ? ? ? ? 15 LYS A O 7 ATOM 13994 C CB . LYS A 1 15 ? 4.346 -6.833 -11.542 1.00 0.00 ? ? ? ? ? 15 LYS A CB 7 ATOM 13995 C CG . LYS A 1 15 ? 2.950 -7.138 -12.088 1.00 0.00 ? ? ? ? ? 15 LYS A CG 7 ATOM 13996 C CD . LYS A 1 15 ? 2.080 -5.879 -12.105 1.00 0.00 ? ? ? ? ? 15 LYS A CD 7 ATOM 13997 C CE . LYS A 1 15 ? 0.604 -6.229 -11.905 1.00 0.00 ? ? ? ? ? 15 LYS A CE 7 ATOM 13998 N NZ . LYS A 1 15 ? 0.214 -7.352 -12.786 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 7 ATOM 13999 H H . LYS A 1 15 ? 4.293 -4.506 -10.718 1.00 0.00 ? ? ? ? ? 15 LYS A H 7 ATOM 14000 H HA . LYS A 1 15 ? 3.357 -6.890 -9.662 1.00 0.00 ? ? ? ? ? 15 LYS A HA 7 ATOM 14001 H HB2 . LYS A 1 15 ? 4.785 -6.005 -12.099 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 7 ATOM 14002 H HB3 . LYS A 1 15 ? 4.995 -7.696 -11.690 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 7 ATOM 14003 H HG2 . LYS A 1 15 ? 3.030 -7.542 -13.097 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 7 ATOM 14004 H HG3 . LYS A 1 15 ? 2.475 -7.904 -11.475 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 7 ATOM 14005 H HD2 . LYS A 1 15 ? 2.406 -5.197 -11.319 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 7 ATOM 14006 H HD3 . LYS A 1 15 ? 2.209 -5.357 -13.053 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 7 ATOM 14007 H HE2 . LYS A 1 15 ? 0.426 -6.497 -10.864 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 7 ATOM 14008 H HE3 . LYS A 1 15 ? -0.015 -5.358 -12.121 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 7 ATOM 14009 H HZ1 . LYS A 1 15 ? -0.137 -8.106 -12.230 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 7 ATOM 14010 H HZ2 . LYS A 1 15 ? -0.496 -7.047 -13.421 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 7 ATOM 14011 H HZ3 . LYS A 1 15 ? 1.012 -7.663 -13.303 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 7 ATOM 14012 N N . GLY A 1 16 ? 5.100 -7.683 -8.130 1.00 0.00 ? ? ? ? ? 16 GLY A N 7 ATOM 14013 C CA . GLY A 1 16 ? 6.100 -8.277 -7.259 1.00 0.00 ? ? ? ? ? 16 GLY A CA 7 ATOM 14014 C C . GLY A 1 16 ? 6.310 -9.755 -7.593 1.00 0.00 ? ? ? ? ? 16 GLY A C 7 ATOM 14015 O O . GLY A 1 16 ? 5.421 -10.404 -8.142 1.00 0.00 ? ? ? ? ? 16 GLY A O 7 ATOM 14016 H H . GLY A 1 16 ? 4.155 -7.792 -7.823 1.00 0.00 ? ? ? ? ? 16 GLY A H 7 ATOM 14017 H HA2 . GLY A 1 16 ? 7.043 -7.740 -7.363 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 7 ATOM 14018 H HA3 . GLY A 1 16 ? 5.789 -8.176 -6.220 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 7 ATOM 14019 N N . PRO A 1 17 ? 7.523 -10.258 -7.238 1.00 0.00 ? ? ? ? ? 17 PRO A N 7 ATOM 14020 C CA . PRO A 1 17 ? 7.860 -11.648 -7.494 1.00 0.00 ? ? ? ? ? 17 PRO A CA 7 ATOM 14021 C C . PRO A 1 17 ? 7.148 -12.576 -6.507 1.00 0.00 ? ? ? ? ? 17 PRO A C 7 ATOM 14022 O O . PRO A 1 17 ? 7.013 -13.772 -6.762 1.00 0.00 ? ? ? ? ? 17 PRO A O 7 ATOM 14023 C CB . PRO A 1 17 ? 9.375 -11.712 -7.381 1.00 0.00 ? ? ? ? ? 17 PRO A CB 7 ATOM 14024 C CG . PRO A 1 17 ? 9.789 -10.467 -6.614 1.00 0.00 ? ? ? ? ? 17 PRO A CG 7 ATOM 14025 C CD . PRO A 1 17 ? 8.600 -9.520 -6.586 1.00 0.00 ? ? ? ? ? 17 PRO A CD 7 ATOM 14026 H HA . PRO A 1 17 ? 7.544 -11.921 -8.402 1.00 0.00 ? ? ? ? ? 17 PRO A HA 7 ATOM 14027 H HB2 . PRO A 1 17 ? 9.690 -12.616 -6.859 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 7 ATOM 14028 H HB3 . PRO A 1 17 ? 9.839 -11.735 -8.367 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 7 ATOM 14029 H HG2 . PRO A 1 17 ? 10.093 -10.727 -5.600 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 7 ATOM 14030 H HG3 . PRO A 1 17 ? 10.645 -9.991 -7.091 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 7 ATOM 14031 H HD2 . PRO A 1 17 ? 8.333 -9.250 -5.564 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 7 ATOM 14032 H HD3 . PRO A 1 17 ? 8.821 -8.592 -7.114 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 7 ATOM 14033 N N . LEU A 1 18 ? 6.711 -11.990 -5.402 1.00 0.00 ? ? ? ? ? 18 LEU A N 7 ATOM 14034 C CA . LEU A 1 18 ? 6.016 -12.749 -4.377 1.00 0.00 ? ? ? ? ? 18 LEU A CA 7 ATOM 14035 C C . LEU A 1 18 ? 4.621 -12.156 -4.167 1.00 0.00 ? ? ? ? ? 18 LEU A C 7 ATOM 14036 O O . LEU A 1 18 ? 3.628 -12.721 -4.624 1.00 0.00 ? ? ? ? ? 18 LEU A O 7 ATOM 14037 C CB . LEU A 1 18 ? 6.855 -12.815 -3.099 1.00 0.00 ? ? ? ? ? 18 LEU A CB 7 ATOM 14038 C CG . LEU A 1 18 ? 8.370 -12.897 -3.294 1.00 0.00 ? ? ? ? ? 18 LEU A CG 7 ATOM 14039 C CD1 . LEU A 1 18 ? 9.105 -12.692 -1.968 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 7 ATOM 14040 C CD2 . LEU A 1 18 ? 8.766 -14.210 -3.972 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 7 ATOM 14041 H H . LEU A 1 18 ? 6.826 -11.016 -5.203 1.00 0.00 ? ? ? ? ? 18 LEU A H 7 ATOM 14042 H HA . LEU A 1 18 ? 5.907 -13.769 -4.744 1.00 0.00 ? ? ? ? ? 18 LEU A HA 7 ATOM 14043 H HB2 . LEU A 1 18 ? 6.633 -11.935 -2.496 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 7 ATOM 14044 H HB3 . LEU A 1 18 ? 6.535 -13.684 -2.523 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 7 ATOM 14045 H HG . LEU A 1 18 ? 8.673 -12.087 -3.958 1.00 0.00 ? ? ? ? ? 18 LEU A HG 7 ATOM 14046 H HD11 . LEU A 1 18 ? 10.156 -12.477 -2.165 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 7 ATOM 14047 H HD12 . LEU A 1 18 ? 8.658 -11.857 -1.430 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 7 ATOM 14048 H HD13 . LEU A 1 18 ? 9.027 -13.597 -1.366 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 7 ATOM 14049 H HD21 . LEU A 1 18 ? 9.737 -14.093 -4.453 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 7 ATOM 14050 H HD22 . LEU A 1 18 ? 8.823 -15.002 -3.225 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 7 ATOM 14051 H HD23 . LEU A 1 18 ? 8.019 -14.471 -4.722 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 7 ATOM 14052 N N . LEU A 1 19 ? 4.591 -11.027 -3.476 1.00 0.00 ? ? ? ? ? 19 LEU A N 7 ATOM 14053 C CA . LEU A 1 19 ? 3.334 -10.352 -3.200 1.00 0.00 ? ? ? ? ? 19 LEU A CA 7 ATOM 14054 C C . LEU A 1 19 ? 3.266 -9.058 -4.014 1.00 0.00 ? ? ? ? ? 19 LEU A C 7 ATOM 14055 O O . LEU A 1 19 ? 4.237 -8.306 -4.075 1.00 0.00 ? ? ? ? ? 19 LEU A O 7 ATOM 14056 C CB . LEU A 1 19 ? 3.158 -10.141 -1.695 1.00 0.00 ? ? ? ? ? 19 LEU A CB 7 ATOM 14057 C CG . LEU A 1 19 ? 1.724 -10.229 -1.169 1.00 0.00 ? ? ? ? ? 19 LEU A CG 7 ATOM 14058 C CD1 . LEU A 1 19 ? 0.722 -9.759 -2.225 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 7 ATOM 14059 C CD2 . LEU A 1 19 ? 1.410 -11.640 -0.668 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 7 ATOM 14060 H H . LEU A 1 19 ? 5.403 -10.574 -3.108 1.00 0.00 ? ? ? ? ? 19 LEU A H 7 ATOM 14061 H HA . LEU A 1 19 ? 2.531 -11.010 -3.529 1.00 0.00 ? ? ? ? ? 19 LEU A HA 7 ATOM 14062 H HB2 . LEU A 1 19 ? 3.763 -10.882 -1.171 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 7 ATOM 14063 H HB3 . LEU A 1 19 ? 3.560 -9.161 -1.436 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 7 ATOM 14064 H HG . LEU A 1 19 ? 1.632 -9.557 -0.315 1.00 0.00 ? ? ? ? ? 19 LEU A HG 7 ATOM 14065 H HD11 . LEU A 1 19 ? 1.025 -8.782 -2.603 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 7 ATOM 14066 H HD12 . LEU A 1 19 ? 0.697 -10.475 -3.046 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 7 ATOM 14067 H HD13 . LEU A 1 19 ? -0.269 -9.684 -1.778 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 7 ATOM 14068 H HD21 . LEU A 1 19 ? 2.142 -12.340 -1.071 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 7 ATOM 14069 H HD22 . LEU A 1 19 ? 1.451 -11.658 0.421 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 7 ATOM 14070 H HD23 . LEU A 1 19 ? 0.412 -11.929 -0.999 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 7 ATOM 14071 N N . HIS A 1 20 ? 2.108 -8.839 -4.621 1.00 0.00 ? ? ? ? ? 20 HIS A N 7 ATOM 14072 C CA . HIS A 1 20 ? 1.900 -7.649 -5.429 1.00 0.00 ? ? ? ? ? 20 HIS A CA 7 ATOM 14073 C C . HIS A 1 20 ? 1.607 -6.455 -4.518 1.00 0.00 ? ? ? ? ? 20 HIS A C 7 ATOM 14074 O O . HIS A 1 20 ? 1.151 -6.628 -3.389 1.00 0.00 ? ? ? ? ? 20 HIS A O 7 ATOM 14075 C CB . HIS A 1 20 ? 0.804 -7.884 -6.470 1.00 0.00 ? ? ? ? ? 20 HIS A CB 7 ATOM 14076 C CG . HIS A 1 20 ? 1.295 -8.527 -7.745 1.00 0.00 ? ? ? ? ? 20 HIS A CG 7 ATOM 14077 N ND1 . HIS A 1 20 ? 0.610 -8.433 -8.944 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 7 ATOM 14078 C CD2 . HIS A 1 20 ? 2.410 -9.273 -7.995 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 7 ATOM 14079 C CE1 . HIS A 1 20 ? 1.291 -9.097 -9.867 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 7 ATOM 14080 N NE2 . HIS A 1 20 ? 2.405 -9.616 -9.277 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 7 ATOM 14081 H H . HIS A 1 20 ? 1.323 -9.456 -4.567 1.00 0.00 ? ? ? ? ? 20 HIS A H 7 ATOM 14082 H HA . HIS A 1 20 ? 2.833 -7.467 -5.963 1.00 0.00 ? ? ? ? ? 20 HIS A HA 7 ATOM 14083 H HB2 . HIS A 1 20 ? 0.030 -8.515 -6.032 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 7 ATOM 14084 H HB3 . HIS A 1 20 ? 0.337 -6.930 -6.713 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 7 ATOM 14085 H HD1 . HIS A 1 20 ? -0.251 -7.947 -9.089 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 7 ATOM 14086 H HD2 . HIS A 1 20 ? 3.174 -9.540 -7.266 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 7 ATOM 14087 H HE1 . HIS A 1 20 ? 1.010 -9.207 -10.914 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 7 ATOM 14088 N N . ILE A 1 21 ? 1.881 -5.270 -5.043 1.00 0.00 ? ? ? ? ? 21 ILE A N 7 ATOM 14089 C CA . ILE A 1 21 ? 1.653 -4.048 -4.292 1.00 0.00 ? ? ? ? ? 21 ILE A CA 7 ATOM 14090 C C . ILE A 1 21 ? 0.822 -3.082 -5.139 1.00 0.00 ? ? ? ? ? 21 ILE A C 7 ATOM 14091 O O . ILE A 1 21 ? 1.144 -2.834 -6.300 1.00 0.00 ? ? ? ? ? 21 ILE A O 7 ATOM 14092 C CB . ILE A 1 21 ? 2.980 -3.458 -3.811 1.00 0.00 ? ? ? ? ? 21 ILE A CB 7 ATOM 14093 C CG1 . ILE A 1 21 ? 3.915 -4.556 -3.299 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 7 ATOM 14094 C CG2 . ILE A 1 21 ? 2.749 -2.368 -2.763 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 7 ATOM 14095 C CD1 . ILE A 1 21 ? 3.671 -4.835 -1.814 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 7 ATOM 14096 H H . ILE A 1 21 ? 2.253 -5.138 -5.963 1.00 0.00 ? ? ? ? ? 21 ILE A H 7 ATOM 14097 H HA . ILE A 1 21 ? 1.078 -4.312 -3.405 1.00 0.00 ? ? ? ? ? 21 ILE A HA 7 ATOM 14098 H HB . ILE A 1 21 ? 3.473 -2.987 -4.662 1.00 0.00 ? ? ? ? ? 21 ILE A HB 7 ATOM 14099 H HG12 . ILE A 1 21 ? 3.758 -5.469 -3.874 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 7 ATOM 14100 H HG13 . ILE A 1 21 ? 4.951 -4.257 -3.451 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 7 ATOM 14101 H HG21 . ILE A 1 21 ? 1.816 -2.564 -2.235 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 7 ATOM 14102 H HG22 . ILE A 1 21 ? 3.575 -2.365 -2.052 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 7 ATOM 14103 H HG23 . ILE A 1 21 ? 2.690 -1.397 -3.256 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 7 ATOM 14104 H HD11 . ILE A 1 21 ? 3.668 -5.911 -1.642 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 7 ATOM 14105 H HD12 . ILE A 1 21 ? 4.463 -4.375 -1.224 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 7 ATOM 14106 H HD13 . ILE A 1 21 ? 2.708 -4.417 -1.519 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 7 ATOM 14107 N N . SER A 1 22 ? -0.231 -2.562 -4.525 1.00 0.00 ? ? ? ? ? 22 SER A N 7 ATOM 14108 C CA . SER A 1 22 ? -1.110 -1.628 -5.207 1.00 0.00 ? ? ? ? ? 22 SER A CA 7 ATOM 14109 C C . SER A 1 22 ? -1.632 -0.583 -4.220 1.00 0.00 ? ? ? ? ? 22 SER A C 7 ATOM 14110 O O . SER A 1 22 ? -2.085 -0.925 -3.129 1.00 0.00 ? ? ? ? ? 22 SER A O 7 ATOM 14111 C CB . SER A 1 22 ? -2.278 -2.358 -5.873 1.00 0.00 ? ? ? ? ? 22 SER A CB 7 ATOM 14112 O OG . SER A 1 22 ? -2.638 -1.766 -7.118 1.00 0.00 ? ? ? ? ? 22 SER A OG 7 ATOM 14113 H H . SER A 1 22 ? -0.485 -2.768 -3.580 1.00 0.00 ? ? ? ? ? 22 SER A H 7 ATOM 14114 H HA . SER A 1 22 ? -0.493 -1.157 -5.973 1.00 0.00 ? ? ? ? ? 22 SER A HA 7 ATOM 14115 H HB2 . SER A 1 22 ? -2.009 -3.403 -6.033 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 7 ATOM 14116 H HB3 . SER A 1 22 ? -3.139 -2.350 -5.205 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 7 ATOM 14117 H HG . SER A 1 22 ? -1.817 -1.473 -7.608 1.00 0.00 ? ? ? ? ? 22 SER A HG 7 ATOM 14118 N N . PRO A 1 23 ? -1.548 0.705 -4.649 1.00 0.00 ? ? ? ? ? 23 PRO A N 7 ATOM 14119 C CA . PRO A 1 23 ? -0.998 1.025 -5.955 1.00 0.00 ? ? ? ? ? 23 PRO A CA 7 ATOM 14120 C C . PRO A 1 23 ? 0.526 0.889 -5.957 1.00 0.00 ? ? ? ? ? 23 PRO A C 7 ATOM 14121 O O . PRO A 1 23 ? 1.142 0.760 -4.900 1.00 0.00 ? ? ? ? ? 23 PRO A O 7 ATOM 14122 C CB . PRO A 1 23 ? -1.469 2.441 -6.245 1.00 0.00 ? ? ? ? ? 23 PRO A CB 7 ATOM 14123 C CG . PRO A 1 23 ? -1.870 3.029 -4.902 1.00 0.00 ? ? ? ? ? 23 PRO A CG 7 ATOM 14124 C CD . PRO A 1 23 ? -1.974 1.887 -3.904 1.00 0.00 ? ? ? ? ? 23 PRO A CD 7 ATOM 14125 H HA . PRO A 1 23 ? -1.331 0.376 -6.640 1.00 0.00 ? ? ? ? ? 23 PRO A HA 7 ATOM 14126 H HB2 . PRO A 1 23 ? -0.677 3.029 -6.708 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 7 ATOM 14127 H HB3 . PRO A 1 23 ? -2.311 2.439 -6.937 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 7 ATOM 14128 H HG2 . PRO A 1 23 ? -1.133 3.760 -4.570 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 7 ATOM 14129 H HG3 . PRO A 1 23 ? -2.823 3.552 -4.983 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 7 ATOM 14130 H HD2 . PRO A 1 23 ? -1.336 2.059 -3.037 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 7 ATOM 14131 H HD3 . PRO A 1 23 ? -2.993 1.776 -3.534 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 7 ATOM 14132 N N . ALA A 1 24 ? 1.090 0.924 -7.155 1.00 0.00 ? ? ? ? ? 24 ALA A N 7 ATOM 14133 C CA . ALA A 1 24 ? 2.530 0.806 -7.308 1.00 0.00 ? ? ? ? ? 24 ALA A CA 7 ATOM 14134 C C . ALA A 1 24 ? 3.222 1.737 -6.310 1.00 0.00 ? ? ? ? ? 24 ALA A C 7 ATOM 14135 O O . ALA A 1 24 ? 3.413 1.375 -5.150 1.00 0.00 ? ? ? ? ? 24 ALA A O 7 ATOM 14136 C CB . ALA A 1 24 ? 2.916 1.114 -8.756 1.00 0.00 ? ? ? ? ? 24 ALA A CB 7 ATOM 14137 H H . ALA A 1 24 ? 0.581 1.029 -8.010 1.00 0.00 ? ? ? ? ? 24 ALA A H 7 ATOM 14138 H HA . ALA A 1 24 ? 2.805 -0.224 -7.083 1.00 0.00 ? ? ? ? ? 24 ALA A HA 7 ATOM 14139 H HB1 . ALA A 1 24 ? 2.186 1.797 -9.190 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 7 ATOM 14140 H HB2 . ALA A 1 24 ? 3.903 1.576 -8.778 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 7 ATOM 14141 H HB3 . ALA A 1 24 ? 2.935 0.189 -9.332 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 7 ATOM 14142 N N . GLU A 1 25 ? 3.578 2.916 -6.797 1.00 0.00 ? ? ? ? ? 25 GLU A N 7 ATOM 14143 C CA . GLU A 1 25 ? 4.244 3.901 -5.962 1.00 0.00 ? ? ? ? ? 25 GLU A CA 7 ATOM 14144 C C . GLU A 1 25 ? 3.557 5.261 -6.094 1.00 0.00 ? ? ? ? ? 25 GLU A C 7 ATOM 14145 O O . GLU A 1 25 ? 4.170 6.229 -6.544 1.00 0.00 ? ? ? ? ? 25 GLU A O 7 ATOM 14146 C CB . GLU A 1 25 ? 5.730 4.000 -6.311 1.00 0.00 ? ? ? ? ? 25 GLU A CB 7 ATOM 14147 C CG . GLU A 1 25 ? 6.509 2.813 -5.740 1.00 0.00 ? ? ? ? ? 25 GLU A CG 7 ATOM 14148 C CD . GLU A 1 25 ? 8.015 3.001 -5.933 1.00 0.00 ? ? ? ? ? 25 GLU A CD 7 ATOM 14149 O OE1 . GLU A 1 25 ? 8.490 2.677 -7.043 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 7 ATOM 14150 O OE2 . GLU A 1 25 ? 8.657 3.465 -4.966 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 7 ATOM 14151 H H . GLU A 1 25 ? 3.418 3.202 -7.742 1.00 0.00 ? ? ? ? ? 25 GLU A H 7 ATOM 14152 H HA . GLU A 1 25 ? 4.141 3.532 -4.941 1.00 0.00 ? ? ? ? ? 25 GLU A HA 7 ATOM 14153 H HB2 . GLU A 1 25 ? 5.852 4.032 -7.394 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 7 ATOM 14154 H HB3 . GLU A 1 25 ? 6.139 4.931 -5.917 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 7 ATOM 14155 H HG2 . GLU A 1 25 ? 6.285 2.704 -4.679 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 7 ATOM 14156 H HG3 . GLU A 1 25 ? 6.188 1.894 -6.230 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 7 ATOM 14157 N N . GLU A 1 26 ? 2.295 5.293 -5.694 1.00 0.00 ? ? ? ? ? 26 GLU A N 7 ATOM 14158 C CA . GLU A 1 26 ? 1.518 6.519 -5.763 1.00 0.00 ? ? ? ? ? 26 GLU A CA 7 ATOM 14159 C C . GLU A 1 26 ? 0.261 6.400 -4.898 1.00 0.00 ? ? ? ? ? 26 GLU A C 7 ATOM 14160 O O . GLU A 1 26 ? -0.707 5.751 -5.291 1.00 0.00 ? ? ? ? ? 26 GLU A O 7 ATOM 14161 C CB . GLU A 1 26 ? 1.158 6.860 -7.210 1.00 0.00 ? ? ? ? ? 26 GLU A CB 7 ATOM 14162 C CG . GLU A 1 26 ? 0.216 5.810 -7.803 1.00 0.00 ? ? ? ? ? 26 GLU A CG 7 ATOM 14163 C CD . GLU A 1 26 ? -1.206 6.359 -7.930 1.00 0.00 ? ? ? ? ? 26 GLU A CD 7 ATOM 14164 O OE1 . GLU A 1 26 ? -1.342 7.450 -8.525 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 7 ATOM 14165 O OE2 . GLU A 1 26 ? -2.126 5.675 -7.430 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 7 ATOM 14166 H H . GLU A 1 26 ? 1.804 4.501 -5.330 1.00 0.00 ? ? ? ? ? 26 GLU A H 7 ATOM 14167 H HA . GLU A 1 26 ? 2.169 7.297 -5.364 1.00 0.00 ? ? ? ? ? 26 GLU A HA 7 ATOM 14168 H HB2 . GLU A 1 26 ? 0.685 7.841 -7.250 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 7 ATOM 14169 H HB3 . GLU A 1 26 ? 2.066 6.919 -7.810 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 7 ATOM 14170 H HG2 . GLU A 1 26 ? 0.580 5.501 -8.783 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 7 ATOM 14171 H HG3 . GLU A 1 26 ? 0.212 4.922 -7.171 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 7 ATOM 14172 N N . LEU A 1 27 ? 0.317 7.037 -3.738 1.00 0.00 ? ? ? ? ? 27 LEU A N 7 ATOM 14173 C CA . LEU A 1 27 ? -0.805 7.011 -2.815 1.00 0.00 ? ? ? ? ? 27 LEU A CA 7 ATOM 14174 C C . LEU A 1 27 ? -1.721 8.203 -3.098 1.00 0.00 ? ? ? ? ? 27 LEU A C 7 ATOM 14175 O O . LEU A 1 27 ? -1.248 9.286 -3.439 1.00 0.00 ? ? ? ? ? 27 LEU A O 7 ATOM 14176 C CB . LEU A 1 27 ? -0.308 6.947 -1.369 1.00 0.00 ? ? ? ? ? 27 LEU A CB 7 ATOM 14177 C CG . LEU A 1 27 ? -0.596 5.646 -0.618 1.00 0.00 ? ? ? ? ? 27 LEU A CG 7 ATOM 14178 C CD1 . LEU A 1 27 ? -1.929 5.041 -1.060 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 7 ATOM 14179 C CD2 . LEU A 1 27 ? 0.561 4.657 -0.770 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 7 ATOM 14180 H H . LEU A 1 27 ? 1.109 7.562 -3.426 1.00 0.00 ? ? ? ? ? 27 LEU A H 7 ATOM 14181 H HA . LEU A 1 27 ? -1.362 6.094 -3.005 1.00 0.00 ? ? ? ? ? 27 LEU A HA 7 ATOM 14182 H HB2 . LEU A 1 27 ? 0.770 7.113 -1.369 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 7 ATOM 14183 H HB3 . LEU A 1 27 ? -0.757 7.771 -0.815 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 7 ATOM 14184 H HG . LEU A 1 27 ? -0.684 5.877 0.444 1.00 0.00 ? ? ? ? ? 27 LEU A HG 7 ATOM 14185 H HD11 . LEU A 1 27 ? -2.646 5.840 -1.248 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 7 ATOM 14186 H HD12 . LEU A 1 27 ? -1.781 4.464 -1.973 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 7 ATOM 14187 H HD13 . LEU A 1 27 ? -2.311 4.388 -0.275 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 7 ATOM 14188 H HD21 . LEU A 1 27 ? 1.484 5.204 -0.965 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 7 ATOM 14189 H HD22 . LEU A 1 27 ? 0.668 4.078 0.147 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 7 ATOM 14190 H HD23 . LEU A 1 27 ? 0.356 3.983 -1.603 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 7 ATOM 14191 N N . TYR A 1 28 ? -3.015 7.963 -2.947 1.00 0.00 ? ? ? ? ? 28 TYR A N 7 ATOM 14192 C CA . TYR A 1 28 ? -4.001 9.004 -3.183 1.00 0.00 ? ? ? ? ? 28 TYR A CA 7 ATOM 14193 C C . TYR A 1 28 ? -5.013 9.069 -2.037 1.00 0.00 ? ? ? ? ? 28 TYR A C 7 ATOM 14194 O O . TYR A 1 28 ? -5.985 8.315 -2.018 1.00 0.00 ? ? ? ? ? 28 TYR A O 7 ATOM 14195 C CB . TYR A 1 28 ? -4.730 8.611 -4.469 1.00 0.00 ? ? ? ? ? 28 TYR A CB 7 ATOM 14196 C CG . TYR A 1 28 ? -4.216 9.327 -5.719 1.00 0.00 ? ? ? ? ? 28 TYR A CG 7 ATOM 14197 C CD1 . TYR A 1 28 ? -3.911 8.602 -6.854 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 7 ATOM 14198 C CD2 . TYR A 1 28 ? -4.055 10.698 -5.713 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 7 ATOM 14199 C CE1 . TYR A 1 28 ? -3.427 9.276 -8.031 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 7 ATOM 14200 C CE2 . TYR A 1 28 ? -3.571 11.372 -6.890 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 7 ATOM 14201 C CZ . TYR A 1 28 ? -3.281 10.628 -7.990 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 7 ATOM 14202 O OH . TYR A 1 28 ? -2.824 11.264 -9.102 1.00 0.00 ? ? ? ? ? 28 TYR A OH 7 ATOM 14203 H H . TYR A 1 28 ? -3.391 7.079 -2.670 1.00 0.00 ? ? ? ? ? 28 TYR A H 7 ATOM 14204 H HA . TYR A 1 28 ? -3.476 9.957 -3.248 1.00 0.00 ? ? ? ? ? 28 TYR A HA 7 ATOM 14205 H HB2 . TYR A 1 28 ? -4.635 7.535 -4.614 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 7 ATOM 14206 H HB3 . TYR A 1 28 ? -5.792 8.824 -4.352 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 7 ATOM 14207 H HD1 . TYR A 1 28 ? -4.038 7.519 -6.859 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 7 ATOM 14208 H HD2 . TYR A 1 28 ? -4.295 11.270 -4.817 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 7 ATOM 14209 H HE1 . TYR A 1 28 ? -3.183 8.716 -8.933 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 7 ATOM 14210 H HE2 . TYR A 1 28 ? -3.440 12.454 -6.898 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 7 ATOM 14211 H HH . TYR A 1 28 ? -1.829 11.177 -9.161 1.00 0.00 ? ? ? ? ? 28 TYR A HH 7 ATOM 14212 N N . PHE A 1 29 ? -4.751 9.978 -1.109 1.00 0.00 ? ? ? ? ? 29 PHE A N 7 ATOM 14213 C CA . PHE A 1 29 ? -5.626 10.152 0.037 1.00 0.00 ? ? ? ? ? 29 PHE A CA 7 ATOM 14214 C C . PHE A 1 29 ? -6.723 11.176 -0.261 1.00 0.00 ? ? ? ? ? 29 PHE A C 7 ATOM 14215 O O . PHE A 1 29 ? -6.505 12.380 -0.131 1.00 0.00 ? ? ? ? ? 29 PHE A O 7 ATOM 14216 C CB . PHE A 1 29 ? -4.760 10.670 1.187 1.00 0.00 ? ? ? ? ? 29 PHE A CB 7 ATOM 14217 C CG . PHE A 1 29 ? -3.753 9.647 1.717 1.00 0.00 ? ? ? ? ? 29 PHE A CG 7 ATOM 14218 C CD1 . PHE A 1 29 ? -4.052 8.906 2.818 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 7 ATOM 14219 C CD2 . PHE A 1 29 ? -2.559 9.480 1.088 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 7 ATOM 14220 C CE1 . PHE A 1 29 ? -3.117 7.957 3.310 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 7 ATOM 14221 C CE2 . PHE A 1 29 ? -1.625 8.531 1.580 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 7 ATOM 14222 C CZ . PHE A 1 29 ? -1.923 7.790 2.681 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 7 ATOM 14223 H H . PHE A 1 29 ? -3.958 10.588 -1.132 1.00 0.00 ? ? ? ? ? 29 PHE A H 7 ATOM 14224 H HA . PHE A 1 29 ? -6.082 9.184 0.245 1.00 0.00 ? ? ? ? ? 29 PHE A HA 7 ATOM 14225 H HB2 . PHE A 1 29 ? -4.221 11.556 0.852 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 7 ATOM 14226 H HB3 . PHE A 1 29 ? -5.409 10.983 2.005 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 7 ATOM 14227 H HD1 . PHE A 1 29 ? -5.009 9.041 3.322 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 7 ATOM 14228 H HD2 . PHE A 1 29 ? -2.320 10.074 0.206 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 7 ATOM 14229 H HE1 . PHE A 1 29 ? -3.357 7.363 4.192 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 7 ATOM 14230 H HE2 . PHE A 1 29 ? -0.667 8.396 1.076 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 7 ATOM 14231 H HZ . PHE A 1 29 ? -1.206 7.061 3.058 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 7 ATOM 14232 N N . GLY A 1 30 ? -7.878 10.661 -0.656 1.00 0.00 ? ? ? ? ? 30 GLY A N 7 ATOM 14233 C CA . GLY A 1 30 ? -9.009 11.516 -0.973 1.00 0.00 ? ? ? ? ? 30 GLY A CA 7 ATOM 14234 C C . GLY A 1 30 ? -10.326 10.741 -0.878 1.00 0.00 ? ? ? ? ? 30 GLY A C 7 ATOM 14235 O O . GLY A 1 30 ? -11.158 10.811 -1.781 1.00 0.00 ? ? ? ? ? 30 GLY A O 7 ATOM 14236 H H . GLY A 1 30 ? -8.047 9.681 -0.759 1.00 0.00 ? ? ? ? ? 30 GLY A H 7 ATOM 14237 H HA2 . GLY A 1 30 ? -9.032 12.364 -0.290 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 7 ATOM 14238 H HA3 . GLY A 1 30 ? -8.893 11.920 -1.979 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 7 ATOM 14239 N N . SER A 1 31 ? -10.472 10.021 0.225 1.00 0.00 ? ? ? ? ? 31 SER A N 7 ATOM 14240 C CA . SER A 1 31 ? -11.673 9.234 0.450 1.00 0.00 ? ? ? ? ? 31 SER A CA 7 ATOM 14241 C C . SER A 1 31 ? -12.641 10.004 1.351 1.00 0.00 ? ? ? ? ? 31 SER A C 7 ATOM 14242 O O . SER A 1 31 ? -12.221 10.843 2.146 1.00 0.00 ? ? ? ? ? 31 SER A O 7 ATOM 14243 C CB . SER A 1 31 ? -11.334 7.878 1.071 1.00 0.00 ? ? ? ? ? 31 SER A CB 7 ATOM 14244 O OG . SER A 1 31 ? -12.344 6.906 0.814 1.00 0.00 ? ? ? ? ? 31 SER A OG 7 ATOM 14245 H H . SER A 1 31 ? -9.791 9.970 0.954 1.00 0.00 ? ? ? ? ? 31 SER A H 7 ATOM 14246 H HA . SER A 1 31 ? -12.109 9.083 -0.537 1.00 0.00 ? ? ? ? ? 31 SER A HA 7 ATOM 14247 H HB2 . SER A 1 31 ? -10.382 7.525 0.675 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 7 ATOM 14248 H HB3 . SER A 1 31 ? -11.208 7.993 2.148 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 7 ATOM 14249 H HG . SER A 1 31 ? -12.344 6.661 -0.155 1.00 0.00 ? ? ? ? ? 31 SER A HG 7 ATOM 14250 N N . ILE A 1 32 ? -13.919 9.691 1.196 1.00 0.00 ? ? ? ? ? 32 ILE A N 7 ATOM 14251 C CA . ILE A 1 32 ? -14.950 10.342 1.986 1.00 0.00 ? ? ? ? ? 32 ILE A CA 7 ATOM 14252 C C . ILE A 1 32 ? -15.956 9.295 2.467 1.00 0.00 ? ? ? ? ? 32 ILE A C 7 ATOM 14253 O O . ILE A 1 32 ? -16.091 8.233 1.861 1.00 0.00 ? ? ? ? ? 32 ILE A O 7 ATOM 14254 C CB . ILE A 1 32 ? -15.586 11.488 1.196 1.00 0.00 ? ? ? ? ? 32 ILE A CB 7 ATOM 14255 C CG1 . ILE A 1 32 ? -14.516 12.414 0.615 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 7 ATOM 14256 C CG2 . ILE A 1 32 ? -16.599 12.250 2.054 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 7 ATOM 14257 C CD1 . ILE A 1 32 ? -14.370 12.205 -0.893 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 7 ATOM 14258 H H . ILE A 1 32 ? -14.253 9.007 0.547 1.00 0.00 ? ? ? ? ? 32 ILE A H 7 ATOM 14259 H HA . ILE A 1 32 ? -14.466 10.782 2.858 1.00 0.00 ? ? ? ? ? 32 ILE A HA 7 ATOM 14260 H HB . ILE A 1 32 ? -16.134 11.061 0.356 1.00 0.00 ? ? ? ? ? 32 ILE A HB 7 ATOM 14261 H HG12 . ILE A 1 32 ? -14.779 13.452 0.818 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 7 ATOM 14262 H HG13 . ILE A 1 32 ? -13.561 12.225 1.106 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 7 ATOM 14263 H HG21 . ILE A 1 32 ? -17.436 11.595 2.295 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 7 ATOM 14264 H HG22 . ILE A 1 32 ? -16.119 12.580 2.976 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 7 ATOM 14265 H HG23 . ILE A 1 32 ? -16.963 13.117 1.503 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 7 ATOM 14266 H HD11 . ILE A 1 32 ? -14.096 13.148 -1.366 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 7 ATOM 14267 H HD12 . ILE A 1 32 ? -13.594 11.463 -1.084 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 7 ATOM 14268 H HD13 . ILE A 1 32 ? -15.316 11.853 -1.305 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 7 ATOM 14269 N N . GLU A 1 33 ? -16.637 9.630 3.554 1.00 0.00 ? ? ? ? ? 33 GLU A N 7 ATOM 14270 C CA . GLU A 1 33 ? -17.627 8.731 4.123 1.00 0.00 ? ? ? ? ? 33 GLU A CA 7 ATOM 14271 C C . GLU A 1 33 ? -16.945 7.492 4.707 1.00 0.00 ? ? ? ? ? 33 GLU A C 7 ATOM 14272 O O . GLU A 1 33 ? -17.035 7.237 5.907 1.00 0.00 ? ? ? ? ? 33 GLU A O 7 ATOM 14273 C CB . GLU A 1 33 ? -18.676 8.340 3.081 1.00 0.00 ? ? ? ? ? 33 GLU A CB 7 ATOM 14274 C CG . GLU A 1 33 ? -19.431 9.570 2.575 1.00 0.00 ? ? ? ? ? 33 GLU A CG 7 ATOM 14275 C CD . GLU A 1 33 ? -19.462 9.603 1.045 1.00 0.00 ? ? ? ? ? 33 GLU A CD 7 ATOM 14276 O OE1 . GLU A 1 33 ? -18.758 10.469 0.482 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 7 ATOM 14277 O OE2 . GLU A 1 33 ? -20.188 8.762 0.474 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 7 ATOM 14278 H H . GLU A 1 33 ? -16.522 10.495 4.041 1.00 0.00 ? ? ? ? ? 33 GLU A H 7 ATOM 14279 H HA . GLU A 1 33 ? -18.108 9.298 4.920 1.00 0.00 ? ? ? ? ? 33 GLU A HA 7 ATOM 14280 H HB2 . GLU A 1 33 ? -18.193 7.835 2.245 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 7 ATOM 14281 H HB3 . GLU A 1 33 ? -19.380 7.631 3.517 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 7 ATOM 14282 H HG2 . GLU A 1 33 ? -20.450 9.561 2.962 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 7 ATOM 14283 H HG3 . GLU A 1 33 ? -18.955 10.475 2.952 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 7 ATOM 14284 N N . SER A 1 34 ? -16.278 6.755 3.831 1.00 0.00 ? ? ? ? ? 34 SER A N 7 ATOM 14285 C CA . SER A 1 34 ? -15.581 5.549 4.244 1.00 0.00 ? ? ? ? ? 34 SER A CA 7 ATOM 14286 C C . SER A 1 34 ? -14.143 5.886 4.644 1.00 0.00 ? ? ? ? ? 34 SER A C 7 ATOM 14287 O O . SER A 1 34 ? -13.240 5.068 4.475 1.00 0.00 ? ? ? ? ? 34 SER A O 7 ATOM 14288 C CB . SER A 1 34 ? -15.590 4.498 3.132 1.00 0.00 ? ? ? ? ? 34 SER A CB 7 ATOM 14289 O OG . SER A 1 34 ? -16.414 3.382 3.458 1.00 0.00 ? ? ? ? ? 34 SER A OG 7 ATOM 14290 H H . SER A 1 34 ? -16.210 6.969 2.857 1.00 0.00 ? ? ? ? ? 34 SER A H 7 ATOM 14291 H HA . SER A 1 34 ? -16.139 5.173 5.102 1.00 0.00 ? ? ? ? ? 34 SER A HA 7 ATOM 14292 H HB2 . SER A 1 34 ? -15.945 4.953 2.207 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 7 ATOM 14293 H HB3 . SER A 1 34 ? -14.572 4.156 2.948 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 7 ATOM 14294 H HG . SER A 1 34 ? -17.211 3.358 2.855 1.00 0.00 ? ? ? ? ? 34 SER A HG 7 ATOM 14295 N N . GLY A 1 35 ? -13.976 7.092 5.167 1.00 0.00 ? ? ? ? ? 35 GLY A N 7 ATOM 14296 C CA . GLY A 1 35 ? -12.663 7.547 5.593 1.00 0.00 ? ? ? ? ? 35 GLY A CA 7 ATOM 14297 C C . GLY A 1 35 ? -12.348 8.928 5.015 1.00 0.00 ? ? ? ? ? 35 GLY A C 7 ATOM 14298 O O . GLY A 1 35 ? -12.522 9.159 3.819 1.00 0.00 ? ? ? ? ? 35 GLY A O 7 ATOM 14299 H H . GLY A 1 35 ? -14.716 7.751 5.302 1.00 0.00 ? ? ? ? ? 35 GLY A H 7 ATOM 14300 H HA2 . GLY A 1 35 ? -12.623 7.587 6.681 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 7 ATOM 14301 H HA3 . GLY A 1 35 ? -11.905 6.833 5.271 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 7 ATOM 14302 N N . GLU A 1 36 ? -11.890 9.811 5.891 1.00 0.00 ? ? ? ? ? 36 GLU A N 7 ATOM 14303 C CA . GLU A 1 36 ? -11.550 11.163 5.482 1.00 0.00 ? ? ? ? ? 36 GLU A CA 7 ATOM 14304 C C . GLU A 1 36 ? -10.081 11.235 5.059 1.00 0.00 ? ? ? ? ? 36 GLU A C 7 ATOM 14305 O O . GLU A 1 36 ? -9.195 11.378 5.900 1.00 0.00 ? ? ? ? ? 36 GLU A O 7 ATOM 14306 C CB . GLU A 1 36 ? -11.848 12.165 6.600 1.00 0.00 ? ? ? ? ? 36 GLU A CB 7 ATOM 14307 C CG . GLU A 1 36 ? -13.333 12.532 6.624 1.00 0.00 ? ? ? ? ? 36 GLU A CG 7 ATOM 14308 C CD . GLU A 1 36 ? -13.732 13.287 5.354 1.00 0.00 ? ? ? ? ? 36 GLU A CD 7 ATOM 14309 O OE1 . GLU A 1 36 ? -13.083 14.320 5.081 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 7 ATOM 14310 O OE2 . GLU A 1 36 ? -14.677 12.815 4.686 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 7 ATOM 14311 H H . GLU A 1 36 ? -11.752 9.615 6.862 1.00 0.00 ? ? ? ? ? 36 GLU A H 7 ATOM 14312 H HA . GLU A 1 36 ? -12.192 11.378 4.629 1.00 0.00 ? ? ? ? ? 36 GLU A HA 7 ATOM 14313 H HB2 . GLU A 1 36 ? -11.559 11.739 7.561 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 7 ATOM 14314 H HB3 . GLU A 1 36 ? -11.249 13.064 6.456 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 7 ATOM 14315 H HG2 . GLU A 1 36 ? -13.934 11.628 6.717 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 7 ATOM 14316 H HG3 . GLU A 1 36 ? -13.545 13.147 7.499 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 7 ATOM 14317 N N . LYS A 1 37 ? -9.869 11.133 3.755 1.00 0.00 ? ? ? ? ? 37 LYS A N 7 ATOM 14318 C CA . LYS A 1 37 ? -8.523 11.185 3.210 1.00 0.00 ? ? ? ? ? 37 LYS A CA 7 ATOM 14319 C C . LYS A 1 37 ? -7.756 9.932 3.635 1.00 0.00 ? ? ? ? ? 37 LYS A C 7 ATOM 14320 O O . LYS A 1 37 ? -6.718 10.026 4.289 1.00 0.00 ? ? ? ? ? 37 LYS A O 7 ATOM 14321 C CB . LYS A 1 37 ? -7.834 12.492 3.608 1.00 0.00 ? ? ? ? ? 37 LYS A CB 7 ATOM 14322 C CG . LYS A 1 37 ? -8.604 13.702 3.077 1.00 0.00 ? ? ? ? ? 37 LYS A CG 7 ATOM 14323 C CD . LYS A 1 37 ? -7.658 14.866 2.774 1.00 0.00 ? ? ? ? ? 37 LYS A CD 7 ATOM 14324 C CE . LYS A 1 37 ? -8.066 15.584 1.487 1.00 0.00 ? ? ? ? ? 37 LYS A CE 7 ATOM 14325 N NZ . LYS A 1 37 ? -7.082 16.636 1.146 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 7 ATOM 14326 H H . LYS A 1 37 ? -10.595 11.017 3.078 1.00 0.00 ? ? ? ? ? 37 LYS A H 7 ATOM 14327 H HA . LYS A 1 37 ? -8.610 11.185 2.123 1.00 0.00 ? ? ? ? ? 37 LYS A HA 7 ATOM 14328 H HB2 . LYS A 1 37 ? -7.759 12.552 4.694 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 7 ATOM 14329 H HB3 . LYS A 1 37 ? -6.816 12.505 3.218 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 7 ATOM 14330 H HG2 . LYS A 1 37 ? -9.146 13.425 2.172 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 7 ATOM 14331 H HG3 . LYS A 1 37 ? -9.348 14.015 3.810 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 7 ATOM 14332 H HD2 . LYS A 1 37 ? -7.664 15.570 3.606 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 7 ATOM 14333 H HD3 . LYS A 1 37 ? -6.638 14.494 2.680 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 7 ATOM 14334 H HE2 . LYS A 1 37 ? -8.138 14.866 0.670 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 7 ATOM 14335 H HE3 . LYS A 1 37 ? -9.054 16.028 1.609 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 7 ATOM 14336 H HZ1 . LYS A 1 37 ? -6.253 16.211 0.781 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 7 ATOM 14337 H HZ2 . LYS A 1 37 ? -7.473 17.248 0.458 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 7 ATOM 14338 H HZ3 . LYS A 1 37 ? -6.854 17.158 1.967 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 7 ATOM 14339 N N . LYS A 1 38 ? -8.297 8.786 3.247 1.00 0.00 ? ? ? ? ? 38 LYS A N 7 ATOM 14340 C CA . LYS A 1 38 ? -7.676 7.515 3.580 1.00 0.00 ? ? ? ? ? 38 LYS A CA 7 ATOM 14341 C C . LYS A 1 38 ? -7.497 6.690 2.303 1.00 0.00 ? ? ? ? ? 38 LYS A C 7 ATOM 14342 O O . LYS A 1 38 ? -8.352 6.714 1.419 1.00 0.00 ? ? ? ? ? 38 LYS A O 7 ATOM 14343 C CB . LYS A 1 38 ? -8.477 6.797 4.668 1.00 0.00 ? ? ? ? ? 38 LYS A CB 7 ATOM 14344 C CG . LYS A 1 38 ? -8.080 5.322 4.758 1.00 0.00 ? ? ? ? ? 38 LYS A CG 7 ATOM 14345 C CD . LYS A 1 38 ? -9.253 4.414 4.381 1.00 0.00 ? ? ? ? ? 38 LYS A CD 7 ATOM 14346 C CE . LYS A 1 38 ? -9.068 3.834 2.977 1.00 0.00 ? ? ? ? ? 38 LYS A CE 7 ATOM 14347 N NZ . LYS A 1 38 ? -10.275 4.072 2.155 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 7 ATOM 14348 H H . LYS A 1 38 ? -9.141 8.718 2.716 1.00 0.00 ? ? ? ? ? 38 LYS A H 7 ATOM 14349 H HA . LYS A 1 38 ? -6.691 7.730 3.993 1.00 0.00 ? ? ? ? ? 38 LYS A HA 7 ATOM 14350 H HB2 . LYS A 1 38 ? -8.307 7.282 5.629 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 7 ATOM 14351 H HB3 . LYS A 1 38 ? -9.543 6.878 4.454 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 7 ATOM 14352 H HG2 . LYS A 1 38 ? -7.237 5.127 4.094 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 7 ATOM 14353 H HG3 . LYS A 1 38 ? -7.748 5.092 5.770 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 7 ATOM 14354 H HD2 . LYS A 1 38 ? -9.338 3.604 5.105 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 7 ATOM 14355 H HD3 . LYS A 1 38 ? -10.184 4.980 4.425 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 7 ATOM 14356 H HE2 . LYS A 1 38 ? -8.200 4.289 2.500 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 7 ATOM 14357 H HE3 . LYS A 1 38 ? -8.871 2.764 3.043 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 7 ATOM 14358 H HZ1 . LYS A 1 38 ? -10.139 3.686 1.243 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 7 ATOM 14359 H HZ2 . LYS A 1 38 ? -11.065 3.636 2.587 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 7 ATOM 14360 H HZ3 . LYS A 1 38 ? -10.438 5.056 2.080 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 7 ATOM 14361 N N . THR A 1 39 ? -6.380 5.980 2.248 1.00 0.00 ? ? ? ? ? 39 THR A N 7 ATOM 14362 C CA . THR A 1 39 ? -6.077 5.150 1.095 1.00 0.00 ? ? ? ? ? 39 THR A CA 7 ATOM 14363 C C . THR A 1 39 ? -6.143 3.669 1.472 1.00 0.00 ? ? ? ? ? 39 THR A C 7 ATOM 14364 O O . THR A 1 39 ? -6.026 3.317 2.645 1.00 0.00 ? ? ? ? ? 39 THR A O 7 ATOM 14365 C CB . THR A 1 39 ? -4.713 5.578 0.549 1.00 0.00 ? ? ? ? ? 39 THR A CB 7 ATOM 14366 O OG1 . THR A 1 39 ? -4.475 4.681 -0.533 1.00 0.00 ? ? ? ? ? 39 THR A OG1 7 ATOM 14367 C CG2 . THR A 1 39 ? -3.574 5.290 1.529 1.00 0.00 ? ? ? ? ? 39 THR A CG2 7 ATOM 14368 H H . THR A 1 39 ? -5.690 5.966 2.972 1.00 0.00 ? ? ? ? ? 39 THR A H 7 ATOM 14369 H HA . THR A 1 39 ? -6.842 5.321 0.338 1.00 0.00 ? ? ? ? ? 39 THR A HA 7 ATOM 14370 H HB . THR A 1 39 ? -4.722 6.628 0.259 1.00 0.00 ? ? ? ? ? 39 THR A HB 7 ATOM 14371 H HG1 . THR A 1 39 ? -4.308 3.759 -0.182 1.00 0.00 ? ? ? ? ? 39 THR A HG1 7 ATOM 14372 H HG21 . THR A 1 39 ? -2.653 5.737 1.156 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 7 ATOM 14373 H HG22 . THR A 1 39 ? -3.816 5.715 2.503 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 7 ATOM 14374 H HG23 . THR A 1 39 ? -3.441 4.213 1.626 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 7 ATOM 14375 N N . LEU A 1 40 ? -6.331 2.840 0.456 1.00 0.00 ? ? ? ? ? 40 LEU A N 7 ATOM 14376 C CA . LEU A 1 40 ? -6.414 1.404 0.666 1.00 0.00 ? ? ? ? ? 40 LEU A CA 7 ATOM 14377 C C . LEU A 1 40 ? -5.446 0.697 -0.285 1.00 0.00 ? ? ? ? ? 40 LEU A C 7 ATOM 14378 O O . LEU A 1 40 ? -5.580 0.802 -1.504 1.00 0.00 ? ? ? ? ? 40 LEU A O 7 ATOM 14379 C CB . LEU A 1 40 ? -7.861 0.927 0.537 1.00 0.00 ? ? ? ? ? 40 LEU A CB 7 ATOM 14380 C CG . LEU A 1 40 ? -8.110 -0.552 0.843 1.00 0.00 ? ? ? ? ? 40 LEU A CG 7 ATOM 14381 C CD1 . LEU A 1 40 ? -7.037 -1.105 1.782 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 7 ATOM 14382 C CD2 . LEU A 1 40 ? -9.521 -0.769 1.393 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 7 ATOM 14383 H H . LEU A 1 40 ? -6.425 3.134 -0.495 1.00 0.00 ? ? ? ? ? 40 LEU A H 7 ATOM 14384 H HA . LEU A 1 40 ? -6.098 1.205 1.690 1.00 0.00 ? ? ? ? ? 40 LEU A HA 7 ATOM 14385 H HB2 . LEU A 1 40 ? -8.481 1.524 1.206 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 7 ATOM 14386 H HB3 . LEU A 1 40 ? -8.201 1.130 -0.478 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 7 ATOM 14387 H HG . LEU A 1 40 ? -8.039 -1.110 -0.091 1.00 0.00 ? ? ? ? ? 40 LEU A HG 7 ATOM 14388 H HD11 . LEU A 1 40 ? -6.109 -1.250 1.228 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 7 ATOM 14389 H HD12 . LEU A 1 40 ? -6.868 -0.401 2.596 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 7 ATOM 14390 H HD13 . LEU A 1 40 ? -7.369 -2.060 2.190 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 7 ATOM 14391 H HD21 . LEU A 1 40 ? -9.639 -0.209 2.321 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 7 ATOM 14392 H HD22 . LEU A 1 40 ? -10.253 -0.422 0.664 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 7 ATOM 14393 H HD23 . LEU A 1 40 ? -9.676 -1.830 1.587 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 7 ATOM 14394 N N . ILE A 1 41 ? -4.493 -0.007 0.307 1.00 0.00 ? ? ? ? ? 41 ILE A N 7 ATOM 14395 C CA . ILE A 1 41 ? -3.503 -0.731 -0.472 1.00 0.00 ? ? ? ? ? 41 ILE A CA 7 ATOM 14396 C C . ILE A 1 41 ? -4.006 -2.153 -0.732 1.00 0.00 ? ? ? ? ? 41 ILE A C 7 ATOM 14397 O O . ILE A 1 41 ? -4.776 -2.697 0.058 1.00 0.00 ? ? ? ? ? 41 ILE A O 7 ATOM 14398 C CB . ILE A 1 41 ? -2.137 -0.679 0.215 1.00 0.00 ? ? ? ? ? 41 ILE A CB 7 ATOM 14399 C CG1 . ILE A 1 41 ? -1.573 0.744 0.204 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 7 ATOM 14400 C CG2 . ILE A 1 41 ? -1.169 -1.684 -0.412 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 7 ATOM 14401 C CD1 . ILE A 1 41 ? -0.501 0.916 1.282 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 7 ATOM 14402 H H . ILE A 1 41 ? -4.391 -0.087 1.299 1.00 0.00 ? ? ? ? ? 41 ILE A H 7 ATOM 14403 H HA . ILE A 1 41 ? -3.403 -0.220 -1.429 1.00 0.00 ? ? ? ? ? 41 ILE A HA 7 ATOM 14404 H HB . ILE A 1 41 ? -2.268 -0.965 1.258 1.00 0.00 ? ? ? ? ? 41 ILE A HB 7 ATOM 14405 H HG12 . ILE A 1 41 ? -1.147 0.963 -0.775 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 7 ATOM 14406 H HG13 . ILE A 1 41 ? -2.378 1.459 0.369 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 7 ATOM 14407 H HG21 . ILE A 1 41 ? -1.674 -2.641 -0.544 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 7 ATOM 14408 H HG22 . ILE A 1 41 ? -0.837 -1.312 -1.382 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 7 ATOM 14409 H HG23 . ILE A 1 41 ? -0.307 -1.815 0.242 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 7 ATOM 14410 H HD11 . ILE A 1 41 ? 0.178 0.064 1.259 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 7 ATOM 14411 H HD12 . ILE A 1 41 ? 0.059 1.832 1.095 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 7 ATOM 14412 H HD13 . ILE A 1 41 ? -0.977 0.975 2.261 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 7 ATOM 14413 N N . VAL A 1 42 ? -3.551 -2.713 -1.843 1.00 0.00 ? ? ? ? ? 42 VAL A N 7 ATOM 14414 C CA . VAL A 1 42 ? -3.945 -4.061 -2.218 1.00 0.00 ? ? ? ? ? 42 VAL A CA 7 ATOM 14415 C C . VAL A 1 42 ? -2.692 -4.905 -2.459 1.00 0.00 ? ? ? ? ? 42 VAL A C 7 ATOM 14416 O O . VAL A 1 42 ? -1.736 -4.440 -3.077 1.00 0.00 ? ? ? ? ? 42 VAL A O 7 ATOM 14417 C CB . VAL A 1 42 ? -4.879 -4.016 -3.429 1.00 0.00 ? ? ? ? ? 42 VAL A CB 7 ATOM 14418 C CG1 . VAL A 1 42 ? -5.723 -5.288 -3.518 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 7 ATOM 14419 C CG2 . VAL A 1 42 ? -5.766 -2.770 -3.391 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 7 ATOM 14420 H H . VAL A 1 42 ? -2.926 -2.263 -2.481 1.00 0.00 ? ? ? ? ? 42 VAL A H 7 ATOM 14421 H HA . VAL A 1 42 ? -4.499 -4.486 -1.381 1.00 0.00 ? ? ? ? ? 42 VAL A HA 7 ATOM 14422 H HB . VAL A 1 42 ? -4.261 -3.960 -4.326 1.00 0.00 ? ? ? ? ? 42 VAL A HB 7 ATOM 14423 H HG11 . VAL A 1 42 ? -5.071 -6.147 -3.678 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 7 ATOM 14424 H HG12 . VAL A 1 42 ? -6.279 -5.421 -2.589 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 7 ATOM 14425 H HG13 . VAL A 1 42 ? -6.422 -5.203 -4.350 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 7 ATOM 14426 H HG21 . VAL A 1 42 ? -6.574 -2.877 -4.115 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 7 ATOM 14427 H HG22 . VAL A 1 42 ? -6.186 -2.653 -2.392 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 7 ATOM 14428 H HG23 . VAL A 1 42 ? -5.170 -1.892 -3.640 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 7 ATOM 14429 N N . LEU A 1 43 ? -2.738 -6.131 -1.959 1.00 0.00 ? ? ? ? ? 43 LEU A N 7 ATOM 14430 C CA . LEU A 1 43 ? -1.619 -7.045 -2.113 1.00 0.00 ? ? ? ? ? 43 LEU A CA 7 ATOM 14431 C C . LEU A 1 43 ? -2.106 -8.333 -2.779 1.00 0.00 ? ? ? ? ? 43 LEU A C 7 ATOM 14432 O O . LEU A 1 43 ? -2.838 -9.113 -2.171 1.00 0.00 ? ? ? ? ? 43 LEU A O 7 ATOM 14433 C CB . LEU A 1 43 ? -0.924 -7.272 -0.769 1.00 0.00 ? ? ? ? ? 43 LEU A CB 7 ATOM 14434 C CG . LEU A 1 43 ? -0.515 -6.012 -0.004 1.00 0.00 ? ? ? ? ? 43 LEU A CG 7 ATOM 14435 C CD1 . LEU A 1 43 ? -0.232 -6.330 1.465 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 7 ATOM 14436 C CD2 . LEU A 1 43 ? 0.671 -5.321 -0.680 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 7 ATOM 14437 H H . LEU A 1 43 ? -3.520 -6.502 -1.458 1.00 0.00 ? ? ? ? ? 43 LEU A H 7 ATOM 14438 H HA . LEU A 1 43 ? -0.896 -6.567 -2.773 1.00 0.00 ? ? ? ? ? 43 LEU A HA 7 ATOM 14439 H HB2 . LEU A 1 43 ? -1.588 -7.859 -0.134 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 7 ATOM 14440 H HB3 . LEU A 1 43 ? -0.032 -7.874 -0.941 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 7 ATOM 14441 H HG . LEU A 1 43 ? -1.350 -5.312 -0.027 1.00 0.00 ? ? ? ? ? 43 LEU A HG 7 ATOM 14442 H HD11 . LEU A 1 43 ? 0.325 -7.264 1.534 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 7 ATOM 14443 H HD12 . LEU A 1 43 ? 0.356 -5.524 1.905 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 7 ATOM 14444 H HD13 . LEU A 1 43 ? -1.174 -6.428 2.004 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 7 ATOM 14445 H HD21 . LEU A 1 43 ? 0.376 -4.979 -1.672 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 7 ATOM 14446 H HD22 . LEU A 1 43 ? 0.985 -4.467 -0.080 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 7 ATOM 14447 H HD23 . LEU A 1 43 ? 1.499 -6.025 -0.770 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 7 ATOM 14448 N N . THR A 1 44 ? -1.680 -8.518 -4.020 1.00 0.00 ? ? ? ? ? 44 THR A N 7 ATOM 14449 C CA . THR A 1 44 ? -2.063 -9.698 -4.775 1.00 0.00 ? ? ? ? ? 44 THR A CA 7 ATOM 14450 C C . THR A 1 44 ? -0.955 -10.752 -4.716 1.00 0.00 ? ? ? ? ? 44 THR A C 7 ATOM 14451 O O . THR A 1 44 ? 0.114 -10.567 -5.294 1.00 0.00 ? ? ? ? ? 44 THR A O 7 ATOM 14452 C CB . THR A 1 44 ? -2.407 -9.258 -6.200 1.00 0.00 ? ? ? ? ? 44 THR A CB 7 ATOM 14453 O OG1 . THR A 1 44 ? -3.830 -9.184 -6.207 1.00 0.00 ? ? ? ? ? 44 THR A OG1 7 ATOM 14454 C CG2 . THR A 1 44 ? -2.084 -10.333 -7.239 1.00 0.00 ? ? ? ? ? 44 THR A CG2 7 ATOM 14455 H H . THR A 1 44 ? -1.085 -7.879 -4.508 1.00 0.00 ? ? ? ? ? 44 THR A H 7 ATOM 14456 H HA . THR A 1 44 ? -2.945 -10.135 -4.307 1.00 0.00 ? ? ? ? ? 44 THR A HA 7 ATOM 14457 H HB . THR A 1 44 ? -1.913 -8.317 -6.446 1.00 0.00 ? ? ? ? ? 44 THR A HB 7 ATOM 14458 H HG1 . THR A 1 44 ? -4.219 -10.059 -5.918 1.00 0.00 ? ? ? ? ? 44 THR A HG1 7 ATOM 14459 H HG21 . THR A 1 44 ? -1.011 -10.344 -7.429 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 7 ATOM 14460 H HG22 . THR A 1 44 ? -2.397 -11.307 -6.864 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 7 ATOM 14461 H HG23 . THR A 1 44 ? -2.614 -10.113 -8.166 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 7 ATOM 14462 N N . ASN A 1 45 ? -1.250 -11.835 -4.012 1.00 0.00 ? ? ? ? ? 45 ASN A N 7 ATOM 14463 C CA . ASN A 1 45 ? -0.293 -12.919 -3.869 1.00 0.00 ? ? ? ? ? 45 ASN A CA 7 ATOM 14464 C C . ASN A 1 45 ? -0.300 -13.770 -5.140 1.00 0.00 ? ? ? ? ? 45 ASN A C 7 ATOM 14465 O O . ASN A 1 45 ? -1.242 -14.524 -5.382 1.00 0.00 ? ? ? ? ? 45 ASN A O 7 ATOM 14466 C CB . ASN A 1 45 ? -0.657 -13.824 -2.691 1.00 0.00 ? ? ? ? ? 45 ASN A CB 7 ATOM 14467 C CG . ASN A 1 45 ? 0.589 -14.492 -2.107 1.00 0.00 ? ? ? ? ? 45 ASN A CG 7 ATOM 14468 O OD1 . ASN A 1 45 ? 1.702 -14.302 -2.571 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 7 ATOM 14469 N ND2 . ASN A 1 45 ? 0.342 -15.282 -1.066 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 7 ATOM 14470 H H . ASN A 1 45 ? -2.123 -11.978 -3.545 1.00 0.00 ? ? ? ? ? 45 ASN A H 7 ATOM 14471 H HA . ASN A 1 45 ? 0.667 -12.432 -3.699 1.00 0.00 ? ? ? ? ? 45 ASN A HA 7 ATOM 14472 H HB2 . ASN A 1 45 ? -1.157 -13.239 -1.919 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 7 ATOM 14473 H HB3 . ASN A 1 45 ? -1.363 -14.587 -3.019 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 7 ATOM 14474 H HD21 . ASN A 1 45 ? -0.595 -15.394 -0.735 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 7 ATOM 14475 H HD22 . ASN A 1 45 ? 1.093 -15.763 -0.614 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 7 ATOM 14476 N N . VAL A 1 46 ? 0.761 -13.623 -5.920 1.00 0.00 ? ? ? ? ? 46 VAL A N 7 ATOM 14477 C CA . VAL A 1 46 ? 0.889 -14.369 -7.160 1.00 0.00 ? ? ? ? ? 46 VAL A CA 7 ATOM 14478 C C . VAL A 1 46 ? 1.438 -15.764 -6.856 1.00 0.00 ? ? ? ? ? 46 VAL A C 7 ATOM 14479 O O . VAL A 1 46 ? 1.012 -16.748 -7.460 1.00 0.00 ? ? ? ? ? 46 VAL A O 7 ATOM 14480 C CB . VAL A 1 46 ? 1.753 -13.589 -8.153 1.00 0.00 ? ? ? ? ? 46 VAL A CB 7 ATOM 14481 C CG1 . VAL A 1 46 ? 1.006 -12.365 -8.687 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 7 ATOM 14482 C CG2 . VAL A 1 46 ? 3.086 -13.185 -7.520 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 7 ATOM 14483 H H . VAL A 1 46 ? 1.523 -13.008 -5.716 1.00 0.00 ? ? ? ? ? 46 VAL A H 7 ATOM 14484 H HA . VAL A 1 46 ? -0.109 -14.470 -7.587 1.00 0.00 ? ? ? ? ? 46 VAL A HA 7 ATOM 14485 H HB . VAL A 1 46 ? 1.968 -14.245 -8.997 1.00 0.00 ? ? ? ? ? 46 VAL A HB 7 ATOM 14486 H HG11 . VAL A 1 46 ? 0.104 -12.689 -9.206 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 7 ATOM 14487 H HG12 . VAL A 1 46 ? 0.734 -11.715 -7.856 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 7 ATOM 14488 H HG13 . VAL A 1 46 ? 1.649 -11.821 -9.379 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 7 ATOM 14489 H HG21 . VAL A 1 46 ? 2.932 -12.330 -6.862 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 7 ATOM 14490 H HG22 . VAL A 1 46 ? 3.482 -14.021 -6.943 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 7 ATOM 14491 H HG23 . VAL A 1 46 ? 3.794 -12.917 -8.305 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 7 ATOM 14492 N N . THR A 1 47 ? 2.375 -15.806 -5.920 1.00 0.00 ? ? ? ? ? 47 THR A N 7 ATOM 14493 C CA . THR A 1 47 ? 2.986 -17.064 -5.529 1.00 0.00 ? ? ? ? ? 47 THR A CA 7 ATOM 14494 C C . THR A 1 47 ? 1.910 -18.100 -5.196 1.00 0.00 ? ? ? ? ? 47 THR A C 7 ATOM 14495 O O . THR A 1 47 ? 0.807 -17.743 -4.786 1.00 0.00 ? ? ? ? ? 47 THR A O 7 ATOM 14496 C CB . THR A 1 47 ? 3.941 -16.785 -4.366 1.00 0.00 ? ? ? ? ? 47 THR A CB 7 ATOM 14497 O OG1 . THR A 1 47 ? 3.275 -15.782 -3.604 1.00 0.00 ? ? ? ? ? 47 THR A OG1 7 ATOM 14498 C CG2 . THR A 1 47 ? 5.236 -16.109 -4.821 1.00 0.00 ? ? ? ? ? 47 THR A CG2 7 ATOM 14499 H H . THR A 1 47 ? 2.715 -15.001 -5.434 1.00 0.00 ? ? ? ? ? 47 THR A H 7 ATOM 14500 H HA . THR A 1 47 ? 3.551 -17.451 -6.378 1.00 0.00 ? ? ? ? ? 47 THR A HA 7 ATOM 14501 H HB . THR A 1 47 ? 4.152 -17.697 -3.809 1.00 0.00 ? ? ? ? ? 47 THR A HB 7 ATOM 14502 H HG1 . THR A 1 47 ? 3.930 -15.310 -3.014 1.00 0.00 ? ? ? ? ? 47 THR A HG1 7 ATOM 14503 H HG21 . THR A 1 47 ? 5.898 -16.853 -5.264 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 7 ATOM 14504 H HG22 . THR A 1 47 ? 5.005 -15.342 -5.560 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 7 ATOM 14505 H HG23 . THR A 1 47 ? 5.727 -15.651 -3.963 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 7 ATOM 14506 N N . LYS A 1 48 ? 2.269 -19.361 -5.386 1.00 0.00 ? ? ? ? ? 48 LYS A N 7 ATOM 14507 C CA . LYS A 1 48 ? 1.348 -20.450 -5.112 1.00 0.00 ? ? ? ? ? 48 LYS A CA 7 ATOM 14508 C C . LYS A 1 48 ? 1.560 -20.943 -3.679 1.00 0.00 ? ? ? ? ? 48 LYS A C 7 ATOM 14509 O O . LYS A 1 48 ? 1.339 -22.117 -3.383 1.00 0.00 ? ? ? ? ? 48 LYS A O 7 ATOM 14510 C CB . LYS A 1 48 ? 1.488 -21.549 -6.167 1.00 0.00 ? ? ? ? ? 48 LYS A CB 7 ATOM 14511 C CG . LYS A 1 48 ? 0.456 -21.373 -7.283 1.00 0.00 ? ? ? ? ? 48 LYS A CG 7 ATOM 14512 C CD . LYS A 1 48 ? 1.025 -20.535 -8.429 1.00 0.00 ? ? ? ? ? 48 LYS A CD 7 ATOM 14513 C CE . LYS A 1 48 ? 0.419 -20.956 -9.770 1.00 0.00 ? ? ? ? ? 48 LYS A CE 7 ATOM 14514 N NZ . LYS A 1 48 ? -0.965 -20.446 -9.895 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 7 ATOM 14515 H H . LYS A 1 48 ? 3.169 -19.642 -5.721 1.00 0.00 ? ? ? ? ? 48 LYS A H 7 ATOM 14516 H HA . LYS A 1 48 ? 0.337 -20.052 -5.194 1.00 0.00 ? ? ? ? ? 48 LYS A HA 7 ATOM 14517 H HB2 . LYS A 1 48 ? 2.492 -21.528 -6.590 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 7 ATOM 14518 H HB3 . LYS A 1 48 ? 1.360 -22.526 -5.700 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 7 ATOM 14519 H HG2 . LYS A 1 48 ? 0.150 -22.350 -7.658 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 7 ATOM 14520 H HG3 . LYS A 1 48 ? -0.437 -20.891 -6.884 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 7 ATOM 14521 H HD2 . LYS A 1 48 ? 0.822 -19.480 -8.250 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 7 ATOM 14522 H HD3 . LYS A 1 48 ? 2.109 -20.649 -8.465 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 7 ATOM 14523 H HE2 . LYS A 1 48 ? 1.029 -20.574 -10.588 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 7 ATOM 14524 H HE3 . LYS A 1 48 ? 0.420 -22.043 -9.851 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 7 ATOM 14525 H HZ1 . LYS A 1 48 ? -1.438 -20.544 -9.019 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 7 ATOM 14526 H HZ2 . LYS A 1 48 ? -0.942 -19.481 -10.155 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 7 ATOM 14527 H HZ3 . LYS A 1 48 ? -1.450 -20.968 -10.597 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 7 ATOM 14528 N N . ASN A 1 49 ? 1.987 -20.022 -2.828 1.00 0.00 ? ? ? ? ? 49 ASN A N 7 ATOM 14529 C CA . ASN A 1 49 ? 2.232 -20.349 -1.433 1.00 0.00 ? ? ? ? ? 49 ASN A CA 7 ATOM 14530 C C . ASN A 1 49 ? 2.003 -19.103 -0.574 1.00 0.00 ? ? ? ? ? 49 ASN A C 7 ATOM 14531 O O . ASN A 1 49 ? 2.432 -18.008 -0.936 1.00 0.00 ? ? ? ? ? 49 ASN A O 7 ATOM 14532 C CB . ASN A 1 49 ? 3.674 -20.811 -1.220 1.00 0.00 ? ? ? ? ? 49 ASN A CB 7 ATOM 14533 C CG . ASN A 1 49 ? 4.102 -21.792 -2.313 1.00 0.00 ? ? ? ? ? 49 ASN A CG 7 ATOM 14534 O OD1 . ASN A 1 49 ? 3.525 -22.852 -2.492 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 7 ATOM 14535 N ND2 . ASN A 1 49 ? 5.144 -21.382 -3.031 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 7 ATOM 14536 H H . ASN A 1 49 ? 2.164 -19.070 -3.076 1.00 0.00 ? ? ? ? ? 49 ASN A H 7 ATOM 14537 H HA . ASN A 1 49 ? 1.531 -21.150 -1.199 1.00 0.00 ? ? ? ? ? 49 ASN A HA 7 ATOM 14538 H HB2 . ASN A 1 49 ? 4.340 -19.948 -1.220 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 7 ATOM 14539 H HB3 . ASN A 1 49 ? 3.768 -21.285 -0.243 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 7 ATOM 14540 H HD21 . ASN A 1 49 ? 5.572 -20.500 -2.833 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 7 ATOM 14541 H HD22 . ASN A 1 49 ? 5.498 -21.955 -3.770 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 7 ATOM 14542 N N . ILE A 1 50 ? 1.327 -19.311 0.546 1.00 0.00 ? ? ? ? ? 50 ILE A N 7 ATOM 14543 C CA . ILE A 1 50 ? 1.037 -18.219 1.459 1.00 0.00 ? ? ? ? ? 50 ILE A CA 7 ATOM 14544 C C . ILE A 1 50 ? 2.249 -17.289 1.538 1.00 0.00 ? ? ? ? ? 50 ILE A C 7 ATOM 14545 O O . ILE A 1 50 ? 3.390 -17.743 1.460 1.00 0.00 ? ? ? ? ? 50 ILE A O 7 ATOM 14546 C CB . ILE A 1 50 ? 0.587 -18.760 2.817 1.00 0.00 ? ? ? ? ? 50 ILE A CB 7 ATOM 14547 C CG1 . ILE A 1 50 ? -0.831 -19.328 2.739 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 7 ATOM 14548 C CG2 . ILE A 1 50 ? 0.719 -17.692 3.904 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 7 ATOM 14549 C CD1 . ILE A 1 50 ? -1.308 -19.803 4.114 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 7 ATOM 14550 H H . ILE A 1 50 ? 0.982 -20.205 0.833 1.00 0.00 ? ? ? ? ? 50 ILE A H 7 ATOM 14551 H HA . ILE A 1 50 ? 0.199 -17.659 1.042 1.00 0.00 ? ? ? ? ? 50 ILE A HA 7 ATOM 14552 H HB . ILE A 1 50 ? 1.249 -19.582 3.093 1.00 0.00 ? ? ? ? ? 50 ILE A HB 7 ATOM 14553 H HG12 . ILE A 1 50 ? -1.511 -18.566 2.358 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 7 ATOM 14554 H HG13 . ILE A 1 50 ? -0.856 -20.159 2.035 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 7 ATOM 14555 H HG21 . ILE A 1 50 ? 0.354 -18.090 4.851 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 7 ATOM 14556 H HG22 . ILE A 1 50 ? 1.765 -17.407 4.010 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 7 ATOM 14557 H HG23 . ILE A 1 50 ? 0.130 -16.817 3.627 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 7 ATOM 14558 H HD11 . ILE A 1 50 ? -1.544 -18.939 4.735 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 7 ATOM 14559 H HD12 . ILE A 1 50 ? -2.199 -20.420 3.996 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 7 ATOM 14560 H HD13 . ILE A 1 50 ? -0.521 -20.388 4.589 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 7 ATOM 14561 N N . VAL A 1 51 ? 1.962 -16.005 1.691 1.00 0.00 ? ? ? ? ? 51 VAL A N 7 ATOM 14562 C CA . VAL A 1 51 ? 3.015 -15.008 1.781 1.00 0.00 ? ? ? ? ? 51 VAL A CA 7 ATOM 14563 C C . VAL A 1 51 ? 2.667 -14.004 2.882 1.00 0.00 ? ? ? ? ? 51 VAL A C 7 ATOM 14564 O O . VAL A 1 51 ? 1.605 -13.384 2.849 1.00 0.00 ? ? ? ? ? 51 VAL A O 7 ATOM 14565 C CB . VAL A 1 51 ? 3.230 -14.349 0.417 1.00 0.00 ? ? ? ? ? 51 VAL A CB 7 ATOM 14566 C CG1 . VAL A 1 51 ? 4.195 -13.167 0.526 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 7 ATOM 14567 C CG2 . VAL A 1 51 ? 3.724 -15.368 -0.612 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 7 ATOM 14568 H H . VAL A 1 51 ? 1.031 -15.644 1.753 1.00 0.00 ? ? ? ? ? 51 VAL A H 7 ATOM 14569 H HA . VAL A 1 51 ? 3.935 -15.525 2.055 1.00 0.00 ? ? ? ? ? 51 VAL A HA 7 ATOM 14570 H HB . VAL A 1 51 ? 2.269 -13.966 0.075 1.00 0.00 ? ? ? ? ? 51 VAL A HB 7 ATOM 14571 H HG11 . VAL A 1 51 ? 4.730 -13.221 1.474 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 7 ATOM 14572 H HG12 . VAL A 1 51 ? 4.909 -13.204 -0.297 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 7 ATOM 14573 H HG13 . VAL A 1 51 ? 3.634 -12.234 0.478 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 7 ATOM 14574 H HG21 . VAL A 1 51 ? 2.920 -15.597 -1.311 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 7 ATOM 14575 H HG22 . VAL A 1 51 ? 4.571 -14.952 -1.157 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 7 ATOM 14576 H HG23 . VAL A 1 51 ? 4.032 -16.280 -0.101 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 7 ATOM 14577 N N . ALA A 1 52 ? 3.583 -13.874 3.831 1.00 0.00 ? ? ? ? ? 52 ALA A N 7 ATOM 14578 C CA . ALA A 1 52 ? 3.387 -12.956 4.940 1.00 0.00 ? ? ? ? ? 52 ALA A CA 7 ATOM 14579 C C . ALA A 1 52 ? 3.761 -11.540 4.496 1.00 0.00 ? ? ? ? ? 52 ALA A C 7 ATOM 14580 O O . ALA A 1 52 ? 4.893 -11.294 4.083 1.00 0.00 ? ? ? ? ? 52 ALA A O 7 ATOM 14581 C CB . ALA A 1 52 ? 4.206 -13.426 6.143 1.00 0.00 ? ? ? ? ? 52 ALA A CB 7 ATOM 14582 H H . ALA A 1 52 ? 4.444 -14.382 3.850 1.00 0.00 ? ? ? ? ? 52 ALA A H 7 ATOM 14583 H HA . ALA A 1 52 ? 2.330 -12.977 5.205 1.00 0.00 ? ? ? ? ? 52 ALA A HA 7 ATOM 14584 H HB1 . ALA A 1 52 ? 3.584 -13.402 7.038 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 7 ATOM 14585 H HB2 . ALA A 1 52 ? 4.555 -14.443 5.970 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 7 ATOM 14586 H HB3 . ALA A 1 52 ? 5.063 -12.766 6.279 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 7 ATOM 14587 N N . PHE A 1 53 ? 2.788 -10.646 4.597 1.00 0.00 ? ? ? ? ? 53 PHE A N 7 ATOM 14588 C CA . PHE A 1 53 ? 3.001 -9.262 4.211 1.00 0.00 ? ? ? ? ? 53 PHE A CA 7 ATOM 14589 C C . PHE A 1 53 ? 3.006 -8.346 5.437 1.00 0.00 ? ? ? ? ? 53 PHE A C 7 ATOM 14590 O O . PHE A 1 53 ? 2.546 -8.735 6.509 1.00 0.00 ? ? ? ? ? 53 PHE A O 7 ATOM 14591 C CB . PHE A 1 53 ? 1.838 -8.867 3.299 1.00 0.00 ? ? ? ? ? 53 PHE A CB 7 ATOM 14592 C CG . PHE A 1 53 ? 0.501 -8.715 4.027 1.00 0.00 ? ? ? ? ? 53 PHE A CG 7 ATOM 14593 C CD1 . PHE A 1 53 ? 0.213 -7.561 4.687 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 7 ATOM 14594 C CD2 . PHE A 1 53 ? -0.400 -9.733 4.014 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 7 ATOM 14595 C CE1 . PHE A 1 53 ? -1.028 -7.419 5.362 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 7 ATOM 14596 C CE2 . PHE A 1 53 ? -1.641 -9.592 4.690 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 7 ATOM 14597 C CZ . PHE A 1 53 ? -1.929 -8.438 5.349 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 7 ATOM 14598 H H . PHE A 1 53 ? 1.870 -10.854 4.934 1.00 0.00 ? ? ? ? ? 53 PHE A H 7 ATOM 14599 H HA . PHE A 1 53 ? 3.971 -9.209 3.717 1.00 0.00 ? ? ? ? ? 53 PHE A HA 7 ATOM 14600 H HB2 . PHE A 1 53 ? 2.080 -7.926 2.805 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 7 ATOM 14601 H HB3 . PHE A 1 53 ? 1.731 -9.619 2.518 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 7 ATOM 14602 H HD1 . PHE A 1 53 ? 0.936 -6.744 4.697 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 7 ATOM 14603 H HD2 . PHE A 1 53 ? -0.170 -10.658 3.486 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 7 ATOM 14604 H HE1 . PHE A 1 53 ? -1.258 -6.494 5.891 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 7 ATOM 14605 H HE2 . PHE A 1 53 ? -2.363 -10.408 4.680 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 7 ATOM 14606 H HZ . PHE A 1 53 ? -2.881 -8.329 5.868 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 7 ATOM 14607 N N . LYS A 1 54 ? 3.532 -7.146 5.237 1.00 0.00 ? ? ? ? ? 54 LYS A N 7 ATOM 14608 C CA . LYS A 1 54 ? 3.603 -6.171 6.313 1.00 0.00 ? ? ? ? ? 54 LYS A CA 7 ATOM 14609 C C . LYS A 1 54 ? 3.718 -4.767 5.716 1.00 0.00 ? ? ? ? ? 54 LYS A C 7 ATOM 14610 O O . LYS A 1 54 ? 4.201 -4.602 4.597 1.00 0.00 ? ? ? ? ? 54 LYS A O 7 ATOM 14611 C CB . LYS A 1 54 ? 4.734 -6.523 7.281 1.00 0.00 ? ? ? ? ? 54 LYS A CB 7 ATOM 14612 C CG . LYS A 1 54 ? 4.322 -7.661 8.216 1.00 0.00 ? ? ? ? ? 54 LYS A CG 7 ATOM 14613 C CD . LYS A 1 54 ? 5.117 -7.612 9.523 1.00 0.00 ? ? ? ? ? 54 LYS A CD 7 ATOM 14614 C CE . LYS A 1 54 ? 4.568 -8.619 10.536 1.00 0.00 ? ? ? ? ? 54 LYS A CE 7 ATOM 14615 N NZ . LYS A 1 54 ? 3.893 -7.917 11.650 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 7 ATOM 14616 H H . LYS A 1 54 ? 3.904 -6.837 4.362 1.00 0.00 ? ? ? ? ? 54 LYS A H 7 ATOM 14617 H HA . LYS A 1 54 ? 2.669 -6.234 6.872 1.00 0.00 ? ? ? ? ? 54 LYS A HA 7 ATOM 14618 H HB2 . LYS A 1 54 ? 5.622 -6.813 6.719 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 7 ATOM 14619 H HB3 . LYS A 1 54 ? 5.002 -5.644 7.867 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 7 ATOM 14620 H HG2 . LYS A 1 54 ? 3.256 -7.591 8.432 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 7 ATOM 14621 H HG3 . LYS A 1 54 ? 4.484 -8.619 7.723 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 7 ATOM 14622 H HD2 . LYS A 1 54 ? 6.166 -7.828 9.322 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 7 ATOM 14623 H HD3 . LYS A 1 54 ? 5.072 -6.607 9.942 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 7 ATOM 14624 H HE2 . LYS A 1 54 ? 3.867 -9.293 10.045 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 7 ATOM 14625 H HE3 . LYS A 1 54 ? 5.381 -9.232 10.924 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 7 ATOM 14626 H HZ1 . LYS A 1 54 ? 3.161 -8.494 12.013 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 7 ATOM 14627 H HZ2 . LYS A 1 54 ? 4.556 -7.726 12.374 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 7 ATOM 14628 H HZ3 . LYS A 1 54 ? 3.506 -7.057 11.317 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 7 ATOM 14629 N N . VAL A 1 55 ? 3.265 -3.791 6.490 1.00 0.00 ? ? ? ? ? 55 VAL A N 7 ATOM 14630 C CA . VAL A 1 55 ? 3.312 -2.407 6.052 1.00 0.00 ? ? ? ? ? 55 VAL A CA 7 ATOM 14631 C C . VAL A 1 55 ? 3.847 -1.534 7.189 1.00 0.00 ? ? ? ? ? 55 VAL A C 7 ATOM 14632 O O . VAL A 1 55 ? 3.307 -1.548 8.294 1.00 0.00 ? ? ? ? ? 55 VAL A O 7 ATOM 14633 C CB . VAL A 1 55 ? 1.931 -1.967 5.560 1.00 0.00 ? ? ? ? ? 55 VAL A CB 7 ATOM 14634 C CG1 . VAL A 1 55 ? 1.995 -0.583 4.912 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 7 ATOM 14635 C CG2 . VAL A 1 55 ? 1.339 -2.997 4.596 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 7 ATOM 14636 H H . VAL A 1 55 ? 2.874 -3.934 7.399 1.00 0.00 ? ? ? ? ? 55 VAL A H 7 ATOM 14637 H HA . VAL A 1 55 ? 4.003 -2.351 5.211 1.00 0.00 ? ? ? ? ? 55 VAL A HA 7 ATOM 14638 H HB . VAL A 1 55 ? 1.272 -1.901 6.426 1.00 0.00 ? ? ? ? ? 55 VAL A HB 7 ATOM 14639 H HG11 . VAL A 1 55 ? 1.176 -0.476 4.201 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 7 ATOM 14640 H HG12 . VAL A 1 55 ? 1.910 0.184 5.682 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 7 ATOM 14641 H HG13 . VAL A 1 55 ? 2.945 -0.469 4.390 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 7 ATOM 14642 H HG21 . VAL A 1 55 ? 0.566 -3.571 5.107 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 7 ATOM 14643 H HG22 . VAL A 1 55 ? 0.903 -2.484 3.739 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 7 ATOM 14644 H HG23 . VAL A 1 55 ? 2.126 -3.670 4.255 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 7 ATOM 14645 N N . ARG A 1 56 ? 4.903 -0.796 6.879 1.00 0.00 ? ? ? ? ? 56 ARG A N 7 ATOM 14646 C CA . ARG A 1 56 ? 5.517 0.081 7.861 1.00 0.00 ? ? ? ? ? 56 ARG A CA 7 ATOM 14647 C C . ARG A 1 56 ? 5.721 1.478 7.271 1.00 0.00 ? ? ? ? ? 56 ARG A C 7 ATOM 14648 O O . ARG A 1 56 ? 5.620 1.665 6.059 1.00 0.00 ? ? ? ? ? 56 ARG A O 7 ATOM 14649 C CB . ARG A 1 56 ? 6.866 -0.471 8.325 1.00 0.00 ? ? ? ? ? 56 ARG A CB 7 ATOM 14650 C CG . ARG A 1 56 ? 7.900 -0.412 7.198 1.00 0.00 ? ? ? ? ? 56 ARG A CG 7 ATOM 14651 C CD . ARG A 1 56 ? 8.804 0.812 7.348 1.00 0.00 ? ? ? ? ? 56 ARG A CD 7 ATOM 14652 N NE . ARG A 1 56 ? 10.219 0.388 7.446 1.00 0.00 ? ? ? ? ? 56 ARG A NE 7 ATOM 14653 C CZ . ARG A 1 56 ? 11.260 1.231 7.415 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 7 ATOM 14654 N NH1 . ARG A 1 56 ? 11.051 2.549 7.288 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 7 ATOM 14655 N NH2 . ARG A 1 56 ? 12.509 0.757 7.512 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 7 ATOM 14656 H H . ARG A 1 56 ? 5.336 -0.791 5.978 1.00 0.00 ? ? ? ? ? 56 ARG A H 7 ATOM 14657 H HA . ARG A 1 56 ? 4.812 0.106 8.692 1.00 0.00 ? ? ? ? ? 56 ARG A HA 7 ATOM 14658 H HB2 . ARG A 1 56 ? 7.223 0.102 9.181 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 7 ATOM 14659 H HB3 . ARG A 1 56 ? 6.746 -1.502 8.659 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 7 ATOM 14660 H HG2 . ARG A 1 56 ? 8.505 -1.319 7.207 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 7 ATOM 14661 H HG3 . ARG A 1 56 ? 7.391 -0.378 6.235 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 7 ATOM 14662 H HD2 . ARG A 1 56 ? 8.674 1.477 6.493 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 7 ATOM 14663 H HD3 . ARG A 1 56 ? 8.522 1.377 8.236 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 7 ATOM 14664 H HE . ARG A 1 56 ? 10.409 -0.589 7.542 1.00 0.00 ? ? ? ? ? 56 ARG A HE 7 ATOM 14665 H HH11 . ARG A 1 56 ? 10.119 2.903 7.216 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 7 ATOM 14666 H HH12 . ARG A 1 56 ? 11.828 3.178 7.265 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 7 ATOM 14667 H HH21 . ARG A 1 56 ? 12.665 -0.226 7.607 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 7 ATOM 14668 H HH22 . ARG A 1 56 ? 13.286 1.386 7.489 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 7 ATOM 14669 N N . THR A 1 57 ? 6.006 2.423 8.155 1.00 0.00 ? ? ? ? ? 57 THR A N 7 ATOM 14670 C CA . THR A 1 57 ? 6.226 3.797 7.737 1.00 0.00 ? ? ? ? ? 57 THR A CA 7 ATOM 14671 C C . THR A 1 57 ? 7.173 4.505 8.708 1.00 0.00 ? ? ? ? ? 57 THR A C 7 ATOM 14672 O O . THR A 1 57 ? 7.574 3.931 9.718 1.00 0.00 ? ? ? ? ? 57 THR A O 7 ATOM 14673 C CB . THR A 1 57 ? 4.861 4.478 7.614 1.00 0.00 ? ? ? ? ? 57 THR A CB 7 ATOM 14674 O OG1 . THR A 1 57 ? 5.175 5.857 7.444 1.00 0.00 ? ? ? ? ? 57 THR A OG1 7 ATOM 14675 C CG2 . THR A 1 57 ? 4.066 4.435 8.920 1.00 0.00 ? ? ? ? ? 57 THR A CG2 7 ATOM 14676 H H . THR A 1 57 ? 6.087 2.263 9.138 1.00 0.00 ? ? ? ? ? 57 THR A H 7 ATOM 14677 H HA . THR A 1 57 ? 6.715 3.786 6.763 1.00 0.00 ? ? ? ? ? 57 THR A HA 7 ATOM 14678 H HB . THR A 1 57 ? 4.285 4.050 6.793 1.00 0.00 ? ? ? ? ? 57 THR A HB 7 ATOM 14679 H HG1 . THR A 1 57 ? 5.426 6.262 8.323 1.00 0.00 ? ? ? ? ? 57 THR A HG1 7 ATOM 14680 H HG21 . THR A 1 57 ? 3.608 3.453 9.035 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 7 ATOM 14681 H HG22 . THR A 1 57 ? 4.735 4.624 9.760 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 7 ATOM 14682 H HG23 . THR A 1 57 ? 3.288 5.198 8.897 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 7 ATOM 14683 N N . THR A 1 58 ? 7.502 5.742 8.366 1.00 0.00 ? ? ? ? ? 58 THR A N 7 ATOM 14684 C CA . THR A 1 58 ? 8.394 6.535 9.195 1.00 0.00 ? ? ? ? ? 58 THR A CA 7 ATOM 14685 C C . THR A 1 58 ? 7.599 7.299 10.255 1.00 0.00 ? ? ? ? ? 58 THR A C 7 ATOM 14686 O O . THR A 1 58 ? 8.070 8.305 10.785 1.00 0.00 ? ? ? ? ? 58 THR A O 7 ATOM 14687 C CB . THR A 1 58 ? 9.211 7.444 8.275 1.00 0.00 ? ? ? ? ? 58 THR A CB 7 ATOM 14688 O OG1 . THR A 1 58 ? 8.316 8.505 7.952 1.00 0.00 ? ? ? ? ? 58 THR A OG1 7 ATOM 14689 C CG2 . THR A 1 58 ? 9.517 6.790 6.926 1.00 0.00 ? ? ? ? ? 58 THR A CG2 7 ATOM 14690 H H . THR A 1 58 ? 7.170 6.202 7.543 1.00 0.00 ? ? ? ? ? 58 THR A H 7 ATOM 14691 H HA . THR A 1 58 ? 9.064 5.857 9.725 1.00 0.00 ? ? ? ? ? 58 THR A HA 7 ATOM 14692 H HB . THR A 1 58 ? 10.127 7.772 8.766 1.00 0.00 ? ? ? ? ? 58 THR A HB 7 ATOM 14693 H HG1 . THR A 1 58 ? 7.493 8.138 7.518 1.00 0.00 ? ? ? ? ? 58 THR A HG1 7 ATOM 14694 H HG21 . THR A 1 58 ? 9.606 5.712 7.058 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 7 ATOM 14695 H HG22 . THR A 1 58 ? 8.709 7.005 6.227 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 7 ATOM 14696 H HG23 . THR A 1 58 ? 10.453 7.188 6.534 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 7 ATOM 14697 N N . ALA A 1 59 ? 6.406 6.794 10.533 1.00 0.00 ? ? ? ? ? 59 ALA A N 7 ATOM 14698 C CA . ALA A 1 59 ? 5.541 7.416 11.521 1.00 0.00 ? ? ? ? ? 59 ALA A CA 7 ATOM 14699 C C . ALA A 1 59 ? 4.426 6.441 11.903 1.00 0.00 ? ? ? ? ? 59 ALA A C 7 ATOM 14700 O O . ALA A 1 59 ? 3.279 6.610 11.492 1.00 0.00 ? ? ? ? ? 59 ALA A O 7 ATOM 14701 C CB . ALA A 1 59 ? 4.997 8.734 10.965 1.00 0.00 ? ? ? ? ? 59 ALA A CB 7 ATOM 14702 H H . ALA A 1 59 ? 6.030 5.976 10.098 1.00 0.00 ? ? ? ? ? 59 ALA A H 7 ATOM 14703 H HA . ALA A 1 59 ? 6.144 7.630 12.403 1.00 0.00 ? ? ? ? ? 59 ALA A HA 7 ATOM 14704 H HB1 . ALA A 1 59 ? 4.841 8.638 9.890 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 7 ATOM 14705 H HB2 . ALA A 1 59 ? 4.049 8.969 11.450 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 7 ATOM 14706 H HB3 . ALA A 1 59 ? 5.712 9.533 11.158 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 7 ATOM 14707 N N . PRO A 1 60 ? 4.812 5.413 12.707 1.00 0.00 ? ? ? ? ? 60 PRO A N 7 ATOM 14708 C CA . PRO A 1 60 ? 3.859 4.410 13.150 1.00 0.00 ? ? ? ? ? 60 PRO A CA 7 ATOM 14709 C C . PRO A 1 60 ? 2.945 4.968 14.243 1.00 0.00 ? ? ? ? ? 60 PRO A C 7 ATOM 14710 O O . PRO A 1 60 ? 2.161 4.229 14.838 1.00 0.00 ? ? ? ? ? 60 PRO A O 7 ATOM 14711 C CB . PRO A 1 60 ? 4.708 3.243 13.624 1.00 0.00 ? ? ? ? ? 60 PRO A CB 7 ATOM 14712 C CG . PRO A 1 60 ? 6.098 3.808 13.864 1.00 0.00 ? ? ? ? ? 60 PRO A CG 7 ATOM 14713 C CD . PRO A 1 60 ? 6.161 5.181 13.213 1.00 0.00 ? ? ? ? ? 60 PRO A CD 7 ATOM 14714 H HA . PRO A 1 60 ? 3.255 4.149 12.396 1.00 0.00 ? ? ? ? ? 60 PRO A HA 7 ATOM 14715 H HB2 . PRO A 1 60 ? 4.300 2.808 14.536 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 7 ATOM 14716 H HB3 . PRO A 1 60 ? 4.733 2.449 12.877 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 7 ATOM 14717 H HG2 . PRO A 1 60 ? 6.301 3.882 14.932 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 7 ATOM 14718 H HG3 . PRO A 1 60 ? 6.856 3.150 13.441 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 7 ATOM 14719 H HD2 . PRO A 1 60 ? 6.452 5.947 13.932 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 7 ATOM 14720 H HD3 . PRO A 1 60 ? 6.896 5.204 12.408 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 7 ATOM 14721 N N . GLU A 1 61 ? 3.075 6.266 14.474 1.00 0.00 ? ? ? ? ? 61 GLU A N 7 ATOM 14722 C CA . GLU A 1 61 ? 2.270 6.931 15.485 1.00 0.00 ? ? ? ? ? 61 GLU A CA 7 ATOM 14723 C C . GLU A 1 61 ? 1.527 8.120 14.874 1.00 0.00 ? ? ? ? ? 61 GLU A C 7 ATOM 14724 O O . GLU A 1 61 ? 1.108 9.028 15.589 1.00 0.00 ? ? ? ? ? 61 GLU A O 7 ATOM 14725 C CB . GLU A 1 61 ? 3.133 7.373 16.668 1.00 0.00 ? ? ? ? ? 61 GLU A CB 7 ATOM 14726 C CG . GLU A 1 61 ? 3.887 8.664 16.345 1.00 0.00 ? ? ? ? ? 61 GLU A CG 7 ATOM 14727 C CD . GLU A 1 61 ? 4.940 8.966 17.413 1.00 0.00 ? ? ? ? ? 61 GLU A CD 7 ATOM 14728 O OE1 . GLU A 1 61 ? 5.584 7.995 17.866 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 7 ATOM 14729 O OE2 . GLU A 1 61 ? 5.078 10.161 17.752 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 7 ATOM 14730 H H . GLU A 1 61 ? 3.714 6.859 13.985 1.00 0.00 ? ? ? ? ? 61 GLU A H 7 ATOM 14731 H HA . GLU A 1 61 ? 1.555 6.182 15.824 1.00 0.00 ? ? ? ? ? 61 GLU A HA 7 ATOM 14732 H HB2 . GLU A 1 61 ? 2.504 7.525 17.545 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 7 ATOM 14733 H HB3 . GLU A 1 61 ? 3.844 6.585 16.919 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 7 ATOM 14734 H HG2 . GLU A 1 61 ? 4.367 8.575 15.371 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 7 ATOM 14735 H HG3 . GLU A 1 61 ? 3.183 9.494 16.279 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 7 ATOM 14736 N N . LYS A 1 62 ? 1.386 8.076 13.557 1.00 0.00 ? ? ? ? ? 62 LYS A N 7 ATOM 14737 C CA . LYS A 1 62 ? 0.700 9.139 12.842 1.00 0.00 ? ? ? ? ? 62 LYS A CA 7 ATOM 14738 C C . LYS A 1 62 ? -0.271 8.524 11.832 1.00 0.00 ? ? ? ? ? 62 LYS A C 7 ATOM 14739 O O . LYS A 1 62 ? -1.430 8.928 11.753 1.00 0.00 ? ? ? ? ? 62 LYS A O 7 ATOM 14740 C CB . LYS A 1 62 ? 1.710 10.102 12.216 1.00 0.00 ? ? ? ? ? 62 LYS A CB 7 ATOM 14741 C CG . LYS A 1 62 ? 2.772 10.521 13.235 1.00 0.00 ? ? ? ? ? 62 LYS A CG 7 ATOM 14742 C CD . LYS A 1 62 ? 4.018 11.068 12.536 1.00 0.00 ? ? ? ? ? 62 LYS A CD 7 ATOM 14743 C CE . LYS A 1 62 ? 4.329 12.491 13.004 1.00 0.00 ? ? ? ? ? 62 LYS A CE 7 ATOM 14744 N NZ . LYS A 1 62 ? 3.250 13.418 12.599 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 7 ATOM 14745 H H . LYS A 1 62 ? 1.729 7.333 12.983 1.00 0.00 ? ? ? ? ? 62 LYS A H 7 ATOM 14746 H HA . LYS A 1 62 ? 0.124 9.706 13.573 1.00 0.00 ? ? ? ? ? 62 LYS A HA 7 ATOM 14747 H HB2 . LYS A 1 62 ? 2.190 9.627 11.360 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 7 ATOM 14748 H HB3 . LYS A 1 62 ? 1.192 10.985 11.841 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 7 ATOM 14749 H HG2 . LYS A 1 62 ? 2.362 11.280 13.902 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 7 ATOM 14750 H HG3 . LYS A 1 62 ? 3.044 9.667 13.855 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 7 ATOM 14751 H HD2 . LYS A 1 62 ? 4.869 10.419 12.741 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 7 ATOM 14752 H HD3 . LYS A 1 62 ? 3.865 11.062 11.456 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 7 ATOM 14753 H HE2 . LYS A 1 62 ? 4.443 12.506 14.088 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 7 ATOM 14754 H HE3 . LYS A 1 62 ? 5.278 12.820 12.580 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 7 ATOM 14755 H HZ1 . LYS A 1 62 ? 2.396 12.909 12.489 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 7 ATOM 14756 H HZ2 . LYS A 1 62 ? 3.131 14.119 13.303 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 7 ATOM 14757 H HZ3 . LYS A 1 62 ? 3.492 13.854 11.732 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 7 ATOM 14758 N N . TYR A 1 63 ? 0.238 7.556 11.084 1.00 0.00 ? ? ? ? ? 63 TYR A N 7 ATOM 14759 C CA . TYR A 1 63 ? -0.569 6.881 10.082 1.00 0.00 ? ? ? ? ? 63 TYR A CA 7 ATOM 14760 C C . TYR A 1 63 ? -0.934 5.466 10.534 1.00 0.00 ? ? ? ? ? 63 TYR A C 7 ATOM 14761 O O . TYR A 1 63 ? -0.055 4.633 10.749 1.00 0.00 ? ? ? ? ? 63 TYR A O 7 ATOM 14762 C CB . TYR A 1 63 ? 0.302 6.794 8.827 1.00 0.00 ? ? ? ? ? 63 TYR A CB 7 ATOM 14763 C CG . TYR A 1 63 ? 1.060 8.083 8.504 1.00 0.00 ? ? ? ? ? 63 TYR A CG 7 ATOM 14764 C CD1 . TYR A 1 63 ? 2.414 8.040 8.240 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 7 ATOM 14765 C CD2 . TYR A 1 63 ? 0.389 9.289 8.478 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 7 ATOM 14766 C CE1 . TYR A 1 63 ? 3.127 9.254 7.936 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 7 ATOM 14767 C CE2 . TYR A 1 63 ? 1.102 10.503 8.174 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 7 ATOM 14768 C CZ . TYR A 1 63 ? 2.436 10.425 7.918 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 7 ATOM 14769 O OH . TYR A 1 63 ? 3.109 11.572 7.632 1.00 0.00 ? ? ? ? ? 63 TYR A OH 7 ATOM 14770 H H . TYR A 1 63 ? 1.182 7.233 11.154 1.00 0.00 ? ? ? ? ? 63 TYR A H 7 ATOM 14771 H HA . TYR A 1 63 ? -1.483 7.457 9.942 1.00 0.00 ? ? ? ? ? 63 TYR A HA 7 ATOM 14772 H HB2 . TYR A 1 63 ? 1.021 5.984 8.952 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 7 ATOM 14773 H HB3 . TYR A 1 63 ? -0.328 6.532 7.977 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 7 ATOM 14774 H HD1 . TYR A 1 63 ? 2.943 7.088 8.261 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 7 ATOM 14775 H HD2 . TYR A 1 63 ? -0.680 9.323 8.687 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 7 ATOM 14776 H HE1 . TYR A 1 63 ? 4.196 9.235 7.726 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 7 ATOM 14777 H HE2 . TYR A 1 63 ? 0.585 11.462 8.150 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 7 ATOM 14778 H HH . TYR A 1 63 ? 3.582 11.904 8.448 1.00 0.00 ? ? ? ? ? 63 TYR A HH 7 ATOM 14779 N N . ARG A 1 64 ? -2.233 5.238 10.665 1.00 0.00 ? ? ? ? ? 64 ARG A N 7 ATOM 14780 C CA . ARG A 1 64 ? -2.725 3.938 11.087 1.00 0.00 ? ? ? ? ? 64 ARG A CA 7 ATOM 14781 C C . ARG A 1 64 ? -2.850 3.000 9.884 1.00 0.00 ? ? ? ? ? 64 ARG A C 7 ATOM 14782 O O . ARG A 1 64 ? -3.590 3.286 8.944 1.00 0.00 ? ? ? ? ? 64 ARG A O 7 ATOM 14783 C CB . ARG A 1 64 ? -4.088 4.061 11.772 1.00 0.00 ? ? ? ? ? 64 ARG A CB 7 ATOM 14784 C CG . ARG A 1 64 ? -4.337 2.880 12.713 1.00 0.00 ? ? ? ? ? 64 ARG A CG 7 ATOM 14785 C CD . ARG A 1 64 ? -5.714 2.262 12.464 1.00 0.00 ? ? ? ? ? 64 ARG A CD 7 ATOM 14786 N NE . ARG A 1 64 ? -6.450 2.133 13.742 1.00 0.00 ? ? ? ? ? 64 ARG A NE 7 ATOM 14787 C CZ . ARG A 1 64 ? -7.657 1.563 13.860 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 7 ATOM 14788 N NH1 . ARG A 1 64 ? -8.272 1.066 12.778 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 7 ATOM 14789 N NH2 . ARG A 1 64 ? -8.249 1.489 15.059 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 7 ATOM 14790 H H . ARG A 1 64 ? -2.941 5.921 10.488 1.00 0.00 ? ? ? ? ? 64 ARG A H 7 ATOM 14791 H HA . ARG A 1 64 ? -1.979 3.573 11.793 1.00 0.00 ? ? ? ? ? 64 ARG A HA 7 ATOM 14792 H HB2 . ARG A 1 64 ? -4.133 4.994 12.334 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 7 ATOM 14793 H HB3 . ARG A 1 64 ? -4.875 4.103 11.020 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 7 ATOM 14794 H HG2 . ARG A 1 64 ? -3.564 2.126 12.568 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 7 ATOM 14795 H HG3 . ARG A 1 64 ? -4.267 3.215 13.748 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 7 ATOM 14796 H HD2 . ARG A 1 64 ? -6.281 2.883 11.770 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 7 ATOM 14797 H HD3 . ARG A 1 64 ? -5.604 1.283 11.998 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 7 ATOM 14798 H HE . ARG A 1 64 ? -6.019 2.493 14.569 1.00 0.00 ? ? ? ? ? 64 ARG A HE 7 ATOM 14799 H HH11 . ARG A 1 64 ? -7.830 1.121 11.882 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 7 ATOM 14800 H HH12 . ARG A 1 64 ? -9.173 0.641 12.865 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 7 ATOM 14801 H HH21 . ARG A 1 64 ? -7.790 1.859 15.867 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 7 ATOM 14802 H HH22 . ARG A 1 64 ? -9.150 1.064 15.147 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 7 ATOM 14803 N N . VAL A 1 65 ? -2.115 1.900 9.953 1.00 0.00 ? ? ? ? ? 65 VAL A N 7 ATOM 14804 C CA . VAL A 1 65 ? -2.134 0.919 8.882 1.00 0.00 ? ? ? ? ? 65 VAL A CA 7 ATOM 14805 C C . VAL A 1 65 ? -2.717 -0.394 9.408 1.00 0.00 ? ? ? ? ? 65 VAL A C 7 ATOM 14806 O O . VAL A 1 65 ? -2.319 -0.873 10.469 1.00 0.00 ? ? ? ? ? 65 VAL A O 7 ATOM 14807 C CB . VAL A 1 65 ? -0.730 0.757 8.295 1.00 0.00 ? ? ? ? ? 65 VAL A CB 7 ATOM 14808 C CG1 . VAL A 1 65 ? -0.791 0.197 6.873 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 7 ATOM 14809 C CG2 . VAL A 1 65 ? 0.034 2.082 8.330 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 7 ATOM 14810 H H . VAL A 1 65 ? -1.516 1.675 10.722 1.00 0.00 ? ? ? ? ? 65 VAL A H 7 ATOM 14811 H HA . VAL A 1 65 ? -2.786 1.302 8.096 1.00 0.00 ? ? ? ? ? 65 VAL A HA 7 ATOM 14812 H HB . VAL A 1 65 ? -0.189 0.042 8.914 1.00 0.00 ? ? ? ? ? 65 VAL A HB 7 ATOM 14813 H HG11 . VAL A 1 65 ? -0.179 0.812 6.213 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 7 ATOM 14814 H HG12 . VAL A 1 65 ? -0.415 -0.826 6.869 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 7 ATOM 14815 H HG13 . VAL A 1 65 ? -1.824 0.206 6.523 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 7 ATOM 14816 H HG21 . VAL A 1 65 ? -0.456 2.802 7.675 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 7 ATOM 14817 H HG22 . VAL A 1 65 ? 0.047 2.468 9.350 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 7 ATOM 14818 H HG23 . VAL A 1 65 ? 1.058 1.920 7.991 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 7 ATOM 14819 N N . LYS A 1 66 ? -3.650 -0.940 8.642 1.00 0.00 ? ? ? ? ? 66 LYS A N 7 ATOM 14820 C CA . LYS A 1 66 ? -4.292 -2.188 9.018 1.00 0.00 ? ? ? ? ? 66 LYS A CA 7 ATOM 14821 C C . LYS A 1 66 ? -4.963 -2.802 7.789 1.00 0.00 ? ? ? ? ? 66 LYS A C 7 ATOM 14822 O O . LYS A 1 66 ? -5.642 -2.106 7.035 1.00 0.00 ? ? ? ? ? 66 LYS A O 7 ATOM 14823 C CB . LYS A 1 66 ? -5.246 -1.967 10.194 1.00 0.00 ? ? ? ? ? 66 LYS A CB 7 ATOM 14824 C CG . LYS A 1 66 ? -6.040 -3.238 10.501 1.00 0.00 ? ? ? ? ? 66 LYS A CG 7 ATOM 14825 C CD . LYS A 1 66 ? -7.490 -2.905 10.859 1.00 0.00 ? ? ? ? ? 66 LYS A CD 7 ATOM 14826 C CE . LYS A 1 66 ? -8.435 -3.268 9.712 1.00 0.00 ? ? ? ? ? 66 LYS A CE 7 ATOM 14827 N NZ . LYS A 1 66 ? -9.806 -3.494 10.221 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 7 ATOM 14828 H H . LYS A 1 66 ? -3.968 -0.544 7.781 1.00 0.00 ? ? ? ? ? 66 LYS A H 7 ATOM 14829 H HA . LYS A 1 66 ? -3.510 -2.866 9.360 1.00 0.00 ? ? ? ? ? 66 LYS A HA 7 ATOM 14830 H HB2 . LYS A 1 66 ? -4.680 -1.666 11.075 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 7 ATOM 14831 H HB3 . LYS A 1 66 ? -5.931 -1.152 9.962 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 7 ATOM 14832 H HG2 . LYS A 1 66 ? -6.018 -3.903 9.638 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 7 ATOM 14833 H HG3 . LYS A 1 66 ? -5.572 -3.773 11.327 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 7 ATOM 14834 H HD2 . LYS A 1 66 ? -7.780 -3.448 11.759 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 7 ATOM 14835 H HD3 . LYS A 1 66 ? -7.578 -1.843 11.085 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 7 ATOM 14836 H HE2 . LYS A 1 66 ? -8.443 -2.467 8.973 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 7 ATOM 14837 H HE3 . LYS A 1 66 ? -8.076 -4.164 9.206 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 7 ATOM 14838 H HZ1 . LYS A 1 66 ? -10.321 -2.638 10.185 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 7 ATOM 14839 H HZ2 . LYS A 1 66 ? -10.262 -4.182 9.656 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 7 ATOM 14840 H HZ3 . LYS A 1 66 ? -9.761 -3.817 11.167 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 7 ATOM 14841 N N . PRO A 1 67 ? -4.744 -4.133 7.619 1.00 0.00 ? ? ? ? ? 67 PRO A N 7 ATOM 14842 C CA . PRO A 1 67 ? -3.927 -4.883 8.558 1.00 0.00 ? ? ? ? ? 67 PRO A CA 7 ATOM 14843 C C . PRO A 1 67 ? -2.442 -4.578 8.357 1.00 0.00 ? ? ? ? ? 67 PRO A C 7 ATOM 14844 O O . PRO A 1 67 ? -1.951 -4.579 7.229 1.00 0.00 ? ? ? ? ? 67 PRO A O 7 ATOM 14845 C CB . PRO A 1 67 ? -4.274 -6.341 8.304 1.00 0.00 ? ? ? ? ? 67 PRO A CB 7 ATOM 14846 C CG . PRO A 1 67 ? -4.918 -6.383 6.928 1.00 0.00 ? ? ? ? ? 67 PRO A CG 7 ATOM 14847 C CD . PRO A 1 67 ? -5.267 -4.957 6.533 1.00 0.00 ? ? ? ? ? 67 PRO A CD 7 ATOM 14848 H HA . PRO A 1 67 ? -4.138 -4.610 9.496 1.00 0.00 ? ? ? ? ? 67 PRO A HA 7 ATOM 14849 H HB2 . PRO A 1 67 ? -3.382 -6.966 8.337 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 7 ATOM 14850 H HB3 . PRO A 1 67 ? -4.956 -6.719 9.066 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 7 ATOM 14851 H HG2 . PRO A 1 67 ? -4.236 -6.825 6.201 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 7 ATOM 14852 H HG3 . PRO A 1 67 ? -5.813 -7.005 6.944 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 7 ATOM 14853 H HD2 . PRO A 1 67 ? -4.814 -4.688 5.578 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 7 ATOM 14854 H HD3 . PRO A 1 67 ? -6.344 -4.830 6.422 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 7 ATOM 14855 N N . SER A 1 68 ? -1.767 -4.325 9.468 1.00 0.00 ? ? ? ? ? 68 SER A N 7 ATOM 14856 C CA . SER A 1 68 ? -0.347 -4.019 9.429 1.00 0.00 ? ? ? ? ? 68 SER A CA 7 ATOM 14857 C C . SER A 1 68 ? 0.449 -5.142 10.096 1.00 0.00 ? ? ? ? ? 68 SER A C 7 ATOM 14858 O O . SER A 1 68 ? 1.384 -4.880 10.853 1.00 0.00 ? ? ? ? ? 68 SER A O 7 ATOM 14859 C CB . SER A 1 68 ? -0.052 -2.681 10.111 1.00 0.00 ? ? ? ? ? 68 SER A CB 7 ATOM 14860 O OG . SER A 1 68 ? -0.406 -2.696 11.491 1.00 0.00 ? ? ? ? ? 68 SER A OG 7 ATOM 14861 H H . SER A 1 68 ? -2.173 -4.326 10.382 1.00 0.00 ? ? ? ? ? 68 SER A H 7 ATOM 14862 H HA . SER A 1 68 ? -0.096 -3.949 8.370 1.00 0.00 ? ? ? ? ? 68 SER A HA 7 ATOM 14863 H HB2 . SER A 1 68 ? 1.008 -2.449 10.011 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 7 ATOM 14864 H HB3 . SER A 1 68 ? -0.601 -1.887 9.604 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 7 ATOM 14865 H HG . SER A 1 68 ? -0.205 -3.593 11.886 1.00 0.00 ? ? ? ? ? 68 SER A HG 7 ATOM 14866 N N . ASN A 1 69 ? 0.051 -6.368 9.793 1.00 0.00 ? ? ? ? ? 69 ASN A N 7 ATOM 14867 C CA . ASN A 1 69 ? 0.715 -7.532 10.354 1.00 0.00 ? ? ? ? ? 69 ASN A CA 7 ATOM 14868 C C . ASN A 1 69 ? -0.137 -8.776 10.094 1.00 0.00 ? ? ? ? ? 69 ASN A C 7 ATOM 14869 O O . ASN A 1 69 ? -0.920 -9.186 10.949 1.00 0.00 ? ? ? ? ? 69 ASN A O 7 ATOM 14870 C CB . ASN A 1 69 ? 0.893 -7.388 11.867 1.00 0.00 ? ? ? ? ? 69 ASN A CB 7 ATOM 14871 C CG . ASN A 1 69 ? -0.397 -6.895 12.526 1.00 0.00 ? ? ? ? ? 69 ASN A CG 7 ATOM 14872 O OD1 . ASN A 1 69 ? -1.334 -6.466 11.873 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 7 ATOM 14873 N ND2 . ASN A 1 69 ? -0.393 -6.980 13.853 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 7 ATOM 14874 H H . ASN A 1 69 ? -0.710 -6.572 9.177 1.00 0.00 ? ? ? ? ? 69 ASN A H 7 ATOM 14875 H HA . ASN A 1 69 ? 1.683 -7.577 9.855 1.00 0.00 ? ? ? ? ? 69 ASN A HA 7 ATOM 14876 H HB2 . ASN A 1 69 ? 1.180 -8.348 12.296 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 7 ATOM 14877 H HB3 . ASN A 1 69 ? 1.703 -6.690 12.077 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 7 ATOM 14878 H HD21 . ASN A 1 69 ? 0.409 -7.342 14.329 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 7 ATOM 14879 H HD22 . ASN A 1 69 ? -1.192 -6.682 14.376 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 7 ATOM 14880 N N . SER A 1 70 ? 0.044 -9.341 8.909 1.00 0.00 ? ? ? ? ? 70 SER A N 7 ATOM 14881 C CA . SER A 1 70 ? -0.698 -10.529 8.526 1.00 0.00 ? ? ? ? ? 70 SER A CA 7 ATOM 14882 C C . SER A 1 70 ? -0.111 -11.122 7.244 1.00 0.00 ? ? ? ? ? 70 SER A C 7 ATOM 14883 O O . SER A 1 70 ? 0.963 -10.715 6.802 1.00 0.00 ? ? ? ? ? 70 SER A O 7 ATOM 14884 C CB . SER A 1 70 ? -2.183 -10.213 8.332 1.00 0.00 ? ? ? ? ? 70 SER A CB 7 ATOM 14885 O OG . SER A 1 70 ? -3.021 -11.177 8.963 1.00 0.00 ? ? ? ? ? 70 SER A OG 7 ATOM 14886 H H . SER A 1 70 ? 0.683 -9.001 8.219 1.00 0.00 ? ? ? ? ? 70 SER A H 7 ATOM 14887 H HA . SER A 1 70 ? -0.581 -11.224 9.357 1.00 0.00 ? ? ? ? ? 70 SER A HA 7 ATOM 14888 H HB2 . SER A 1 70 ? -2.398 -9.224 8.738 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 7 ATOM 14889 H HB3 . SER A 1 70 ? -2.410 -10.177 7.267 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 7 ATOM 14890 H HG . SER A 1 70 ? -2.463 -11.896 9.377 1.00 0.00 ? ? ? ? ? 70 SER A HG 7 ATOM 14891 N N . SER A 1 71 ? -0.840 -12.075 6.682 1.00 0.00 ? ? ? ? ? 71 SER A N 7 ATOM 14892 C CA . SER A 1 71 ? -0.404 -12.729 5.459 1.00 0.00 ? ? ? ? ? 71 SER A CA 7 ATOM 14893 C C . SER A 1 71 ? -1.557 -12.780 4.454 1.00 0.00 ? ? ? ? ? 71 SER A C 7 ATOM 14894 O O . SER A 1 71 ? -2.722 -12.683 4.835 1.00 0.00 ? ? ? ? ? 71 SER A O 7 ATOM 14895 C CB . SER A 1 71 ? 0.115 -14.139 5.744 1.00 0.00 ? ? ? ? ? 71 SER A CB 7 ATOM 14896 O OG . SER A 1 71 ? -0.921 -15.011 6.187 1.00 0.00 ? ? ? ? ? 71 SER A OG 7 ATOM 14897 H H . SER A 1 71 ? -1.712 -12.401 7.047 1.00 0.00 ? ? ? ? ? 71 SER A H 7 ATOM 14898 H HA . SER A 1 71 ? 0.410 -12.113 5.077 1.00 0.00 ? ? ? ? ? 71 SER A HA 7 ATOM 14899 H HB2 . SER A 1 71 ? 0.570 -14.547 4.841 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 7 ATOM 14900 H HB3 . SER A 1 71 ? 0.898 -14.092 6.501 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 7 ATOM 14901 H HG . SER A 1 71 ? -0.947 -15.031 7.187 1.00 0.00 ? ? ? ? ? 71 SER A HG 7 ATOM 14902 N N . CYS A 1 72 ? -1.191 -12.932 3.190 1.00 0.00 ? ? ? ? ? 72 CYS A N 7 ATOM 14903 C CA . CYS A 1 72 ? -2.179 -12.997 2.127 1.00 0.00 ? ? ? ? ? 72 CYS A CA 7 ATOM 14904 C C . CYS A 1 72 ? -2.046 -14.352 1.430 1.00 0.00 ? ? ? ? ? 72 CYS A C 7 ATOM 14905 O O . CYS A 1 72 ? -0.965 -14.714 0.969 1.00 0.00 ? ? ? ? ? 72 CYS A O 7 ATOM 14906 C CB . CYS A 1 72 ? -2.032 -11.833 1.145 1.00 0.00 ? ? ? ? ? 72 CYS A CB 7 ATOM 14907 S SG . CYS A 1 72 ? -3.328 -11.934 -0.144 1.00 0.00 ? ? ? ? ? 72 CYS A SG 7 ATOM 14908 H H . CYS A 1 72 ? -0.240 -13.009 2.888 1.00 0.00 ? ? ? ? ? 72 CYS A H 7 ATOM 14909 H HA . CYS A 1 72 ? -3.156 -12.900 2.602 1.00 0.00 ? ? ? ? ? 72 CYS A HA 7 ATOM 14910 H HB2 . CYS A 1 72 ? -2.110 -10.885 1.677 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 7 ATOM 14911 H HB3 . CYS A 1 72 ? -1.045 -11.859 0.683 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 7 ATOM 14912 H HG . CYS A 1 72 ? -2.494 -11.919 -1.180 1.00 0.00 ? ? ? ? ? 72 CYS A HG 7 ATOM 14913 N N . ASP A 1 73 ? -3.162 -15.066 1.374 1.00 0.00 ? ? ? ? ? 73 ASP A N 7 ATOM 14914 C CA . ASP A 1 73 ? -3.183 -16.373 0.741 1.00 0.00 ? ? ? ? ? 73 ASP A CA 7 ATOM 14915 C C . ASP A 1 73 ? -2.788 -16.229 -0.730 1.00 0.00 ? ? ? ? ? 73 ASP A C 7 ATOM 14916 O O . ASP A 1 73 ? -2.823 -15.130 -1.281 1.00 0.00 ? ? ? ? ? 73 ASP A O 7 ATOM 14917 C CB . ASP A 1 73 ? -4.583 -16.989 0.796 1.00 0.00 ? ? ? ? ? 73 ASP A CB 7 ATOM 14918 C CG . ASP A 1 73 ? -4.922 -17.707 2.104 1.00 0.00 ? ? ? ? ? 73 ASP A CG 7 ATOM 14919 O OD1 . ASP A 1 73 ? -4.649 -17.110 3.167 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 7 ATOM 14920 O OD2 . ASP A 1 73 ? -5.446 -18.838 2.011 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 7 ATOM 14921 H H . ASP A 1 73 ? -4.037 -14.764 1.752 1.00 0.00 ? ? ? ? ? 73 ASP A H 7 ATOM 14922 H HA . ASP A 1 73 ? -2.474 -16.977 1.307 1.00 0.00 ? ? ? ? ? 73 ASP A HA 7 ATOM 14923 H HB2 . ASP A 1 73 ? -5.317 -16.200 0.632 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 7 ATOM 14924 H HB3 . ASP A 1 73 ? -4.685 -17.696 -0.027 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 7 ATOM 14925 N N . PRO A 1 74 ? -2.412 -17.385 -1.340 1.00 0.00 ? ? ? ? ? 74 PRO A N 7 ATOM 14926 C CA . PRO A 1 74 ? -2.010 -17.398 -2.736 1.00 0.00 ? ? ? ? ? 74 PRO A CA 7 ATOM 14927 C C . PRO A 1 74 ? -3.225 -17.267 -3.657 1.00 0.00 ? ? ? ? ? 74 PRO A C 7 ATOM 14928 O O . PRO A 1 74 ? -4.267 -17.871 -3.406 1.00 0.00 ? ? ? ? ? 74 PRO A O 7 ATOM 14929 C CB . PRO A 1 74 ? -1.265 -18.710 -2.919 1.00 0.00 ? ? ? ? ? 74 PRO A CB 7 ATOM 14930 C CG . PRO A 1 74 ? -1.676 -19.590 -1.749 1.00 0.00 ? ? ? ? ? 74 PRO A CG 7 ATOM 14931 C CD . PRO A 1 74 ? -2.359 -18.705 -0.718 1.00 0.00 ? ? ? ? ? 74 PRO A CD 7 ATOM 14932 H HA . PRO A 1 74 ? -1.429 -16.610 -2.938 1.00 0.00 ? ? ? ? ? 74 PRO A HA 7 ATOM 14933 H HB2 . PRO A 1 74 ? -1.524 -19.178 -3.869 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 7 ATOM 14934 H HB3 . PRO A 1 74 ? -0.187 -18.549 -2.927 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 7 ATOM 14935 H HG2 . PRO A 1 74 ? -2.351 -20.378 -2.083 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 7 ATOM 14936 H HG3 . PRO A 1 74 ? -0.804 -20.079 -1.315 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 7 ATOM 14937 H HD2 . PRO A 1 74 ? -3.357 -19.071 -0.481 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 7 ATOM 14938 H HD3 . PRO A 1 74 ? -1.798 -18.681 0.216 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 7 ATOM 14939 N N . GLY A 1 75 ? -3.051 -16.475 -4.704 1.00 0.00 ? ? ? ? ? 75 GLY A N 7 ATOM 14940 C CA . GLY A 1 75 ? -4.120 -16.257 -5.664 1.00 0.00 ? ? ? ? ? 75 GLY A CA 7 ATOM 14941 C C . GLY A 1 75 ? -5.273 -15.475 -5.032 1.00 0.00 ? ? ? ? ? 75 GLY A C 7 ATOM 14942 O O . GLY A 1 75 ? -6.438 -15.715 -5.348 1.00 0.00 ? ? ? ? ? 75 GLY A O 7 ATOM 14943 H H . GLY A 1 75 ? -2.200 -15.987 -4.901 1.00 0.00 ? ? ? ? ? 75 GLY A H 7 ATOM 14944 H HA2 . GLY A 1 75 ? -3.735 -15.711 -6.525 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 7 ATOM 14945 H HA3 . GLY A 1 75 ? -4.485 -17.216 -6.032 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 7 ATOM 14946 N N . ALA A 1 76 ? -4.910 -14.555 -4.150 1.00 0.00 ? ? ? ? ? 76 ALA A N 7 ATOM 14947 C CA . ALA A 1 76 ? -5.899 -13.737 -3.471 1.00 0.00 ? ? ? ? ? 76 ALA A CA 7 ATOM 14948 C C . ALA A 1 76 ? -5.392 -12.296 -3.387 1.00 0.00 ? ? ? ? ? 76 ALA A C 7 ATOM 14949 O O . ALA A 1 76 ? -4.309 -11.986 -3.880 1.00 0.00 ? ? ? ? ? 76 ALA A O 7 ATOM 14950 C CB . ALA A 1 76 ? -6.196 -14.332 -2.093 1.00 0.00 ? ? ? ? ? 76 ALA A CB 7 ATOM 14951 H H . ALA A 1 76 ? -3.960 -14.367 -3.899 1.00 0.00 ? ? ? ? ? 76 ALA A H 7 ATOM 14952 H HA . ALA A 1 76 ? -6.812 -13.758 -4.066 1.00 0.00 ? ? ? ? ? 76 ALA A HA 7 ATOM 14953 H HB1 . ALA A 1 76 ? -7.098 -13.875 -1.686 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 7 ATOM 14954 H HB2 . ALA A 1 76 ? -6.344 -15.408 -2.186 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 7 ATOM 14955 H HB3 . ALA A 1 76 ? -5.357 -14.138 -1.425 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 7 ATOM 14956 N N . SER A 1 77 ? -6.199 -11.454 -2.758 1.00 0.00 ? ? ? ? ? 77 SER A N 7 ATOM 14957 C CA . SER A 1 77 ? -5.846 -10.053 -2.603 1.00 0.00 ? ? ? ? ? 77 SER A CA 7 ATOM 14958 C C . SER A 1 77 ? -6.300 -9.548 -1.232 1.00 0.00 ? ? ? ? ? 77 SER A C 7 ATOM 14959 O O . SER A 1 77 ? -7.423 -9.816 -0.808 1.00 0.00 ? ? ? ? ? 77 SER A O 7 ATOM 14960 C CB . SER A 1 77 ? -6.465 -9.203 -3.714 1.00 0.00 ? ? ? ? ? 77 SER A CB 7 ATOM 14961 O OG . SER A 1 77 ? -7.761 -9.666 -4.082 1.00 0.00 ? ? ? ? ? 77 SER A OG 7 ATOM 14962 H H . SER A 1 77 ? -7.079 -11.715 -2.360 1.00 0.00 ? ? ? ? ? 77 SER A H 7 ATOM 14963 H HA . SER A 1 77 ? -4.759 -10.019 -2.683 1.00 0.00 ? ? ? ? ? 77 SER A HA 7 ATOM 14964 H HB2 . SER A 1 77 ? -6.531 -8.166 -3.382 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 7 ATOM 14965 H HB3 . SER A 1 77 ? -5.813 -9.217 -4.587 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 7 ATOM 14966 H HG . SER A 1 77 ? -8.412 -9.481 -3.347 1.00 0.00 ? ? ? ? ? 77 SER A HG 7 ATOM 14967 N N . ILE A 1 78 ? -5.403 -8.825 -0.577 1.00 0.00 ? ? ? ? ? 78 ILE A N 7 ATOM 14968 C CA . ILE A 1 78 ? -5.698 -8.280 0.738 1.00 0.00 ? ? ? ? ? 78 ILE A CA 7 ATOM 14969 C C . ILE A 1 78 ? -5.960 -6.778 0.615 1.00 0.00 ? ? ? ? ? 78 ILE A C 7 ATOM 14970 O O . ILE A 1 78 ? -5.714 -6.184 -0.435 1.00 0.00 ? ? ? ? ? 78 ILE A O 7 ATOM 14971 C CB . ILE A 1 78 ? -4.583 -8.630 1.725 1.00 0.00 ? ? ? ? ? 78 ILE A CB 7 ATOM 14972 C CG1 . ILE A 1 78 ? -5.100 -8.614 3.165 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 7 ATOM 14973 C CG2 . ILE A 1 78 ? -3.376 -7.708 1.540 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 7 ATOM 14974 C CD1 . ILE A 1 78 ? -4.606 -9.838 3.939 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 7 ATOM 14975 H H . ILE A 1 78 ? -4.492 -8.611 -0.928 1.00 0.00 ? ? ? ? ? 78 ILE A H 7 ATOM 14976 H HA . ILE A 1 78 ? -6.608 -8.762 1.095 1.00 0.00 ? ? ? ? ? 78 ILE A HA 7 ATOM 14977 H HB . ILE A 1 78 ? -4.247 -9.646 1.515 1.00 0.00 ? ? ? ? ? 78 ILE A HB 7 ATOM 14978 H HG12 . ILE A 1 78 ? -4.768 -7.705 3.665 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 7 ATOM 14979 H HG13 . ILE A 1 78 ? -6.190 -8.597 3.163 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 7 ATOM 14980 H HG21 . ILE A 1 78 ? -3.382 -7.300 0.529 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 7 ATOM 14981 H HG22 . ILE A 1 78 ? -3.428 -6.892 2.261 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 7 ATOM 14982 H HG23 . ILE A 1 78 ? -2.458 -8.274 1.697 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 7 ATOM 14983 H HD11 . ILE A 1 78 ? -3.872 -10.375 3.338 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 7 ATOM 14984 H HD12 . ILE A 1 78 ? -4.145 -9.516 4.873 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 7 ATOM 14985 H HD13 . ILE A 1 78 ? -5.448 -10.495 4.157 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 7 ATOM 14986 N N . ASP A 1 79 ? -6.457 -6.205 1.701 1.00 0.00 ? ? ? ? ? 79 ASP A N 7 ATOM 14987 C CA . ASP A 1 79 ? -6.756 -4.783 1.728 1.00 0.00 ? ? ? ? ? 79 ASP A CA 7 ATOM 14988 C C . ASP A 1 79 ? -6.087 -4.149 2.949 1.00 0.00 ? ? ? ? ? 79 ASP A C 7 ATOM 14989 O O . ASP A 1 79 ? -6.372 -4.528 4.084 1.00 0.00 ? ? ? ? ? 79 ASP A O 7 ATOM 14990 C CB . ASP A 1 79 ? -8.263 -4.539 1.834 1.00 0.00 ? ? ? ? ? 79 ASP A CB 7 ATOM 14991 C CG . ASP A 1 79 ? -8.970 -4.271 0.504 1.00 0.00 ? ? ? ? ? 79 ASP A CG 7 ATOM 14992 O OD1 . ASP A 1 79 ? -9.932 -5.015 0.213 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 7 ATOM 14993 O OD2 . ASP A 1 79 ? -8.533 -3.329 -0.191 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 7 ATOM 14994 H H . ASP A 1 79 ? -6.655 -6.695 2.550 1.00 0.00 ? ? ? ? ? 79 ASP A H 7 ATOM 14995 H HA . ASP A 1 79 ? -6.367 -4.391 0.788 1.00 0.00 ? ? ? ? ? 79 ASP A HA 7 ATOM 14996 H HB2 . ASP A 1 79 ? -8.724 -5.407 2.306 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 7 ATOM 14997 H HB3 . ASP A 1 79 ? -8.432 -3.690 2.496 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 7 ATOM 14998 N N . ILE A 1 80 ? -5.210 -3.194 2.674 1.00 0.00 ? ? ? ? ? 80 ILE A N 7 ATOM 14999 C CA . ILE A 1 80 ? -4.498 -2.504 3.736 1.00 0.00 ? ? ? ? ? 80 ILE A CA 7 ATOM 15000 C C . ILE A 1 80 ? -4.893 -1.026 3.731 1.00 0.00 ? ? ? ? ? 80 ILE A C 7 ATOM 15001 O O . ILE A 1 80 ? -4.448 -0.263 2.875 1.00 0.00 ? ? ? ? ? 80 ILE A O 7 ATOM 15002 C CB . ILE A 1 80 ? -2.992 -2.738 3.611 1.00 0.00 ? ? ? ? ? 80 ILE A CB 7 ATOM 15003 C CG1 . ILE A 1 80 ? -2.697 -4.137 3.065 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 7 ATOM 15004 C CG2 . ILE A 1 80 ? -2.285 -2.482 4.944 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 7 ATOM 15005 C CD1 . ILE A 1 80 ? -2.996 -5.209 4.116 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 7 ATOM 15006 H H . ILE A 1 80 ? -4.985 -2.892 1.748 1.00 0.00 ? ? ? ? ? 80 ILE A H 7 ATOM 15007 H HA . ILE A 1 80 ? -4.816 -2.943 4.681 1.00 0.00 ? ? ? ? ? 80 ILE A HA 7 ATOM 15008 H HB . ILE A 1 80 ? -2.593 -2.022 2.893 1.00 0.00 ? ? ? ? ? 80 ILE A HB 7 ATOM 15009 H HG12 . ILE A 1 80 ? -3.299 -4.318 2.175 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 7 ATOM 15010 H HG13 . ILE A 1 80 ? -1.652 -4.200 2.762 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 7 ATOM 15011 H HG21 . ILE A 1 80 ? -2.008 -1.430 5.012 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 7 ATOM 15012 H HG22 . ILE A 1 80 ? -2.955 -2.736 5.765 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 7 ATOM 15013 H HG23 . ILE A 1 80 ? -1.387 -3.098 5.003 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 7 ATOM 15014 H HD11 . ILE A 1 80 ? -2.879 -4.784 5.112 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 7 ATOM 15015 H HD12 . ILE A 1 80 ? -4.018 -5.566 3.990 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 7 ATOM 15016 H HD13 . ILE A 1 80 ? -2.302 -6.041 3.992 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 7 ATOM 15017 N N . ILE A 1 81 ? -5.725 -0.666 4.698 1.00 0.00 ? ? ? ? ? 81 ILE A N 7 ATOM 15018 C CA . ILE A 1 81 ? -6.185 0.708 4.816 1.00 0.00 ? ? ? ? ? 81 ILE A CA 7 ATOM 15019 C C . ILE A 1 81 ? -5.082 1.557 5.451 1.00 0.00 ? ? ? ? ? 81 ILE A C 7 ATOM 15020 O O . ILE A 1 81 ? -4.329 1.074 6.294 1.00 0.00 ? ? ? ? ? 81 ILE A O 7 ATOM 15021 C CB . ILE A 1 81 ? -7.516 0.764 5.570 1.00 0.00 ? ? ? ? ? 81 ILE A CB 7 ATOM 15022 C CG1 . ILE A 1 81 ? -8.676 0.346 4.664 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 7 ATOM 15023 C CG2 . ILE A 1 81 ? -7.738 2.146 6.187 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 7 ATOM 15024 C CD1 . ILE A 1 81 ? -8.794 -1.177 4.591 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 7 ATOM 15025 H H . ILE A 1 81 ? -6.082 -1.292 5.391 1.00 0.00 ? ? ? ? ? 81 ILE A H 7 ATOM 15026 H HA . ILE A 1 81 ? -6.370 1.078 3.808 1.00 0.00 ? ? ? ? ? 81 ILE A HA 7 ATOM 15027 H HB . ILE A 1 81 ? -7.474 0.048 6.390 1.00 0.00 ? ? ? ? ? 81 ILE A HB 7 ATOM 15028 H HG12 . ILE A 1 81 ? -9.607 0.769 5.043 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 7 ATOM 15029 H HG13 . ILE A 1 81 ? -8.526 0.752 3.664 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 7 ATOM 15030 H HG21 . ILE A 1 81 ? -8.780 2.244 6.494 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 7 ATOM 15031 H HG22 . ILE A 1 81 ? -7.091 2.265 7.055 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 7 ATOM 15032 H HG23 . ILE A 1 81 ? -7.503 2.915 5.450 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 7 ATOM 15033 H HD11 . ILE A 1 81 ? -7.990 -1.632 5.170 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 7 ATOM 15034 H HD12 . ILE A 1 81 ? -9.756 -1.488 4.999 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 7 ATOM 15035 H HD13 . ILE A 1 81 ? -8.719 -1.498 3.552 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 7 ATOM 15036 N N . VAL A 1 82 ? -5.023 2.810 5.022 1.00 0.00 ? ? ? ? ? 82 VAL A N 7 ATOM 15037 C CA . VAL A 1 82 ? -4.025 3.731 5.538 1.00 0.00 ? ? ? ? ? 82 VAL A CA 7 ATOM 15038 C C . VAL A 1 82 ? -4.682 5.086 5.811 1.00 0.00 ? ? ? ? ? 82 VAL A C 7 ATOM 15039 O O . VAL A 1 82 ? -4.859 5.890 4.897 1.00 0.00 ? ? ? ? ? 82 VAL A O 7 ATOM 15040 C CB . VAL A 1 82 ? -2.847 3.823 4.567 1.00 0.00 ? ? ? ? ? 82 VAL A CB 7 ATOM 15041 C CG1 . VAL A 1 82 ? -1.818 4.849 5.048 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 7 ATOM 15042 C CG2 . VAL A 1 82 ? -2.198 2.453 4.360 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 7 ATOM 15043 H H . VAL A 1 82 ? -5.640 3.195 4.336 1.00 0.00 ? ? ? ? ? 82 VAL A H 7 ATOM 15044 H HA . VAL A 1 82 ? -3.656 3.323 6.479 1.00 0.00 ? ? ? ? ? 82 VAL A HA 7 ATOM 15045 H HB . VAL A 1 82 ? -3.231 4.161 3.604 1.00 0.00 ? ? ? ? ? 82 VAL A HB 7 ATOM 15046 H HG11 . VAL A 1 82 ? -1.349 5.325 4.187 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 7 ATOM 15047 H HG12 . VAL A 1 82 ? -2.317 5.605 5.655 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 7 ATOM 15048 H HG13 . VAL A 1 82 ? -1.057 4.348 5.646 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 7 ATOM 15049 H HG21 . VAL A 1 82 ? -2.970 1.717 4.134 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 7 ATOM 15050 H HG22 . VAL A 1 82 ? -1.493 2.506 3.530 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 7 ATOM 15051 H HG23 . VAL A 1 82 ? -1.670 2.160 5.267 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 7 ATOM 15052 N N . SER A 1 83 ? -5.025 5.297 7.074 1.00 0.00 ? ? ? ? ? 83 SER A N 7 ATOM 15053 C CA . SER A 1 83 ? -5.657 6.541 7.479 1.00 0.00 ? ? ? ? ? 83 SER A CA 7 ATOM 15054 C C . SER A 1 83 ? -4.759 7.287 8.467 1.00 0.00 ? ? ? ? ? 83 SER A C 7 ATOM 15055 O O . SER A 1 83 ? -4.376 6.740 9.500 1.00 0.00 ? ? ? ? ? 83 SER A O 7 ATOM 15056 C CB . SER A 1 83 ? -7.031 6.282 8.102 1.00 0.00 ? ? ? ? ? 83 SER A CB 7 ATOM 15057 O OG . SER A 1 83 ? -7.282 4.891 8.281 1.00 0.00 ? ? ? ? ? 83 SER A OG 7 ATOM 15058 H H . SER A 1 83 ? -4.877 4.638 7.811 1.00 0.00 ? ? ? ? ? 83 SER A H 7 ATOM 15059 H HA . SER A 1 83 ? -5.778 7.116 6.561 1.00 0.00 ? ? ? ? ? 83 SER A HA 7 ATOM 15060 H HB2 . SER A 1 83 ? -7.093 6.789 9.065 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 7 ATOM 15061 H HB3 . SER A 1 83 ? -7.804 6.711 7.465 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 7 ATOM 15062 H HG . SER A 1 83 ? -8.116 4.629 7.796 1.00 0.00 ? ? ? ? ? 83 SER A HG 7 ATOM 15063 N N . PRO A 1 84 ? -4.439 8.559 8.106 1.00 0.00 ? ? ? ? ? 84 PRO A N 7 ATOM 15064 C CA . PRO A 1 84 ? -3.593 9.386 8.948 1.00 0.00 ? ? ? ? ? 84 PRO A CA 7 ATOM 15065 C C . PRO A 1 84 ? -4.362 9.890 10.171 1.00 0.00 ? ? ? ? ? 84 PRO A C 7 ATOM 15066 O O . PRO A 1 84 ? -5.561 9.647 10.298 1.00 0.00 ? ? ? ? ? 84 PRO A O 7 ATOM 15067 C CB . PRO A 1 84 ? -3.114 10.509 8.043 1.00 0.00 ? ? ? ? ? 84 PRO A CB 7 ATOM 15068 C CG . PRO A 1 84 ? -4.073 10.532 6.864 1.00 0.00 ? ? ? ? ? 84 PRO A CG 7 ATOM 15069 C CD . PRO A 1 84 ? -4.874 9.240 6.889 1.00 0.00 ? ? ? ? ? 84 PRO A CD 7 ATOM 15070 H HA . PRO A 1 84 ? -2.830 8.849 9.308 1.00 0.00 ? ? ? ? ? 84 PRO A HA 7 ATOM 15071 H HB2 . PRO A 1 84 ? -3.120 11.464 8.569 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 7 ATOM 15072 H HB3 . PRO A 1 84 ? -2.091 10.334 7.711 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 7 ATOM 15073 H HG2 . PRO A 1 84 ? -4.738 11.394 6.928 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 7 ATOM 15074 H HG3 . PRO A 1 84 ? -3.524 10.622 5.927 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 7 ATOM 15075 H HD2 . PRO A 1 84 ? -5.945 9.438 6.908 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 7 ATOM 15076 H HD3 . PRO A 1 84 ? -4.677 8.635 6.005 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 7 ATOM 15077 N N . HIS A 1 85 ? -3.640 10.583 11.040 1.00 0.00 ? ? ? ? ? 85 HIS A N 7 ATOM 15078 C CA . HIS A 1 85 ? -4.240 11.123 12.248 1.00 0.00 ? ? ? ? ? 85 HIS A CA 7 ATOM 15079 C C . HIS A 1 85 ? -5.311 12.150 11.875 1.00 0.00 ? ? ? ? ? 85 HIS A C 7 ATOM 15080 O O . HIS A 1 85 ? -4.995 13.227 11.371 1.00 0.00 ? ? ? ? ? 85 HIS A O 7 ATOM 15081 C CB . HIS A 1 85 ? -3.167 11.696 13.177 1.00 0.00 ? ? ? ? ? 85 HIS A CB 7 ATOM 15082 C CG . HIS A 1 85 ? -2.763 10.766 14.295 1.00 0.00 ? ? ? ? ? 85 HIS A CG 7 ATOM 15083 N ND1 . HIS A 1 85 ? -3.641 9.871 14.881 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 7 ATOM 15084 C CD2 . HIS A 1 85 ? -1.565 10.600 14.928 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 7 ATOM 15085 C CE1 . HIS A 1 85 ? -2.992 9.203 15.823 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 7 ATOM 15086 N NE2 . HIS A 1 85 ? -1.706 9.656 15.851 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 7 ATOM 15087 H H . HIS A 1 85 ? -2.665 10.776 10.929 1.00 0.00 ? ? ? ? ? 85 HIS A H 7 ATOM 15088 H HA . HIS A 1 85 ? -4.713 10.288 12.763 1.00 0.00 ? ? ? ? ? 85 HIS A HA 7 ATOM 15089 H HB2 . HIS A 1 85 ? -2.285 11.944 12.587 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 7 ATOM 15090 H HB3 . HIS A 1 85 ? -3.534 12.628 13.608 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 7 ATOM 15091 H HD1 . HIS A 1 85 ? -4.603 9.750 14.636 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 7 ATOM 15092 H HD2 . HIS A 1 85 ? -0.649 11.149 14.711 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 7 ATOM 15093 H HE1 . HIS A 1 85 ? -3.412 8.427 16.464 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 7 ATOM 15094 N N . GLY A 1 86 ? -6.556 11.780 12.136 1.00 0.00 ? ? ? ? ? 86 GLY A N 7 ATOM 15095 C CA . GLY A 1 86 ? -7.675 12.656 11.834 1.00 0.00 ? ? ? ? ? 86 GLY A CA 7 ATOM 15096 C C . GLY A 1 86 ? -7.366 14.100 12.234 1.00 0.00 ? ? ? ? ? 86 GLY A C 7 ATOM 15097 O O . GLY A 1 86 ? -7.592 14.493 13.378 1.00 0.00 ? ? ? ? ? 86 GLY A O 7 ATOM 15098 H H . GLY A 1 86 ? -6.804 10.903 12.546 1.00 0.00 ? ? ? ? ? 86 GLY A H 7 ATOM 15099 H HA2 . GLY A 1 86 ? -7.900 12.610 10.769 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 7 ATOM 15100 H HA3 . GLY A 1 86 ? -8.564 12.311 12.362 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 7 ATOM 15101 N N . GLY A 1 87 ? -6.854 14.851 11.270 1.00 0.00 ? ? ? ? ? 87 GLY A N 7 ATOM 15102 C CA . GLY A 1 87 ? -6.511 16.243 11.508 1.00 0.00 ? ? ? ? ? 87 GLY A CA 7 ATOM 15103 C C . GLY A 1 87 ? -5.287 16.653 10.688 1.00 0.00 ? ? ? ? ? 87 GLY A C 7 ATOM 15104 O O . GLY A 1 87 ? -5.404 17.416 9.730 1.00 0.00 ? ? ? ? ? 87 GLY A O 7 ATOM 15105 H H . GLY A 1 87 ? -6.673 14.523 10.343 1.00 0.00 ? ? ? ? ? 87 GLY A H 7 ATOM 15106 H HA2 . GLY A 1 87 ? -7.357 16.879 11.248 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 7 ATOM 15107 H HA3 . GLY A 1 87 ? -6.312 16.396 12.568 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 7 ATOM 15108 N N . LEU A 1 88 ? -4.139 16.129 11.094 1.00 0.00 ? ? ? ? ? 88 LEU A N 7 ATOM 15109 C CA . LEU A 1 88 ? -2.894 16.432 10.410 1.00 0.00 ? ? ? ? ? 88 LEU A CA 7 ATOM 15110 C C . LEU A 1 88 ? -2.989 15.961 8.957 1.00 0.00 ? ? ? ? ? 88 LEU A C 7 ATOM 15111 O O . LEU A 1 88 ? -4.062 15.579 8.493 1.00 0.00 ? ? ? ? ? 88 LEU A O 7 ATOM 15112 C CB . LEU A 1 88 ? -1.706 15.841 11.172 1.00 0.00 ? ? ? ? ? 88 LEU A CB 7 ATOM 15113 C CG . LEU A 1 88 ? -1.768 14.338 11.449 1.00 0.00 ? ? ? ? ? 88 LEU A CG 7 ATOM 15114 C CD1 . LEU A 1 88 ? -1.237 13.538 10.258 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 7 ATOM 15115 C CD2 . LEU A 1 88 ? -1.034 13.990 12.746 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 7 ATOM 15116 H H . LEU A 1 88 ? -4.053 15.510 11.875 1.00 0.00 ? ? ? ? ? 88 LEU A H 7 ATOM 15117 H HA . LEU A 1 88 ? -2.774 17.515 10.414 1.00 0.00 ? ? ? ? ? 88 LEU A HA 7 ATOM 15118 H HB2 . LEU A 1 88 ? -0.798 16.050 10.607 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 7 ATOM 15119 H HB3 . LEU A 1 88 ? -1.616 16.364 12.124 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 7 ATOM 15120 H HG . LEU A 1 88 ? -2.813 14.059 11.585 1.00 0.00 ? ? ? ? ? 88 LEU A HG 7 ATOM 15121 H HD11 . LEU A 1 88 ? -1.983 13.533 9.463 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 7 ATOM 15122 H HD12 . LEU A 1 88 ? -0.319 13.998 9.892 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 7 ATOM 15123 H HD13 . LEU A 1 88 ? -1.032 12.514 10.571 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 7 ATOM 15124 H HD21 . LEU A 1 88 ? -1.756 13.896 13.558 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 7 ATOM 15125 H HD22 . LEU A 1 88 ? -0.504 13.046 12.621 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 7 ATOM 15126 H HD23 . LEU A 1 88 ? -0.321 14.779 12.984 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 7 ATOM 15127 N N . THR A 1 89 ? -1.851 16.003 8.280 1.00 0.00 ? ? ? ? ? 89 THR A N 7 ATOM 15128 C CA . THR A 1 89 ? -1.791 15.585 6.889 1.00 0.00 ? ? ? ? ? 89 THR A CA 7 ATOM 15129 C C . THR A 1 89 ? -0.687 14.545 6.692 1.00 0.00 ? ? ? ? ? 89 THR A C 7 ATOM 15130 O O . THR A 1 89 ? 0.030 14.210 7.633 1.00 0.00 ? ? ? ? ? 89 THR A O 7 ATOM 15131 C CB . THR A 1 89 ? -1.609 16.836 6.027 1.00 0.00 ? ? ? ? ? 89 THR A CB 7 ATOM 15132 O OG1 . THR A 1 89 ? -1.291 16.324 4.736 1.00 0.00 ? ? ? ? ? 89 THR A OG1 7 ATOM 15133 C CG2 . THR A 1 89 ? -0.372 17.645 6.422 1.00 0.00 ? ? ? ? ? 89 THR A CG2 7 ATOM 15134 H H . THR A 1 89 ? -0.982 16.315 8.664 1.00 0.00 ? ? ? ? ? 89 THR A H 7 ATOM 15135 H HA . THR A 1 89 ? -2.735 15.103 6.635 1.00 0.00 ? ? ? ? ? 89 THR A HA 7 ATOM 15136 H HB . THR A 1 89 ? -2.504 17.458 6.049 1.00 0.00 ? ? ? ? ? 89 THR A HB 7 ATOM 15137 H HG1 . THR A 1 89 ? -2.078 16.420 4.126 1.00 0.00 ? ? ? ? ? 89 THR A HG1 7 ATOM 15138 H HG21 . THR A 1 89 ? 0.345 17.636 5.601 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 7 ATOM 15139 H HG22 . THR A 1 89 ? -0.663 18.672 6.640 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 7 ATOM 15140 H HG23 . THR A 1 89 ? 0.084 17.201 7.308 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 7 ATOM 15141 N N . VAL A 1 90 ? -0.586 14.063 5.462 1.00 0.00 ? ? ? ? ? 90 VAL A N 7 ATOM 15142 C CA . VAL A 1 90 ? 0.419 13.068 5.128 1.00 0.00 ? ? ? ? ? 90 VAL A CA 7 ATOM 15143 C C . VAL A 1 90 ? 1.594 13.750 4.426 1.00 0.00 ? ? ? ? ? 90 VAL A C 7 ATOM 15144 O O . VAL A 1 90 ? 2.518 13.083 3.964 1.00 0.00 ? ? ? ? ? 90 VAL A O 7 ATOM 15145 C CB . VAL A 1 90 ? -0.209 11.950 4.293 1.00 0.00 ? ? ? ? ? 90 VAL A CB 7 ATOM 15146 C CG1 . VAL A 1 90 ? -1.544 11.501 4.892 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 7 ATOM 15147 C CG2 . VAL A 1 90 ? -0.380 12.384 2.836 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 7 ATOM 15148 H H . VAL A 1 90 ? -1.173 14.341 4.702 1.00 0.00 ? ? ? ? ? 90 VAL A H 7 ATOM 15149 H HA . VAL A 1 90 ? 0.773 12.633 6.063 1.00 0.00 ? ? ? ? ? 90 VAL A HA 7 ATOM 15150 H HB . VAL A 1 90 ? 0.469 11.097 4.311 1.00 0.00 ? ? ? ? ? 90 VAL A HB 7 ATOM 15151 H HG11 . VAL A 1 90 ? -1.368 11.030 5.859 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 7 ATOM 15152 H HG12 . VAL A 1 90 ? -2.192 12.367 5.024 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 7 ATOM 15153 H HG13 . VAL A 1 90 ? -2.022 10.788 4.221 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 7 ATOM 15154 H HG21 . VAL A 1 90 ? -0.628 13.445 2.800 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 7 ATOM 15155 H HG22 . VAL A 1 90 ? 0.549 12.209 2.293 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 7 ATOM 15156 H HG23 . VAL A 1 90 ? -1.184 11.808 2.377 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 7 ATOM 15157 N N . SER A 1 91 ? 1.520 15.072 4.368 1.00 0.00 ? ? ? ? ? 91 SER A N 7 ATOM 15158 C CA . SER A 1 91 ? 2.567 15.853 3.730 1.00 0.00 ? ? ? ? ? 91 SER A CA 7 ATOM 15159 C C . SER A 1 91 ? 3.044 15.147 2.459 1.00 0.00 ? ? ? ? ? 91 SER A C 7 ATOM 15160 O O . SER A 1 91 ? 2.315 14.344 1.879 1.00 0.00 ? ? ? ? ? 91 SER A O 7 ATOM 15161 C CB . SER A 1 91 ? 3.742 16.082 4.683 1.00 0.00 ? ? ? ? ? 91 SER A CB 7 ATOM 15162 O OG . SER A 1 91 ? 3.308 16.285 6.025 1.00 0.00 ? ? ? ? ? 91 SER A OG 7 ATOM 15163 H H . SER A 1 91 ? 0.765 15.607 4.746 1.00 0.00 ? ? ? ? ? 91 SER A H 7 ATOM 15164 H HA . SER A 1 91 ? 2.105 16.809 3.486 1.00 0.00 ? ? ? ? ? 91 SER A HA 7 ATOM 15165 H HB2 . SER A 1 91 ? 4.413 15.224 4.644 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 7 ATOM 15166 H HB3 . SER A 1 91 ? 4.313 16.949 4.351 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 7 ATOM 15167 H HG . SER A 1 91 ? 2.386 15.920 6.146 1.00 0.00 ? ? ? ? ? 91 SER A HG 7 ATOM 15168 N N . ALA A 1 92 ? 4.266 15.474 2.062 1.00 0.00 ? ? ? ? ? 92 ALA A N 7 ATOM 15169 C CA . ALA A 1 92 ? 4.849 14.882 0.871 1.00 0.00 ? ? ? ? ? 92 ALA A CA 7 ATOM 15170 C C . ALA A 1 92 ? 6.229 14.314 1.211 1.00 0.00 ? ? ? ? ? 92 ALA A C 7 ATOM 15171 O O . ALA A 1 92 ? 7.040 14.069 0.320 1.00 0.00 ? ? ? ? ? 92 ALA A O 7 ATOM 15172 C CB . ALA A 1 92 ? 4.908 15.929 -0.243 1.00 0.00 ? ? ? ? ? 92 ALA A CB 7 ATOM 15173 H H . ALA A 1 92 ? 4.852 16.128 2.539 1.00 0.00 ? ? ? ? ? 92 ALA A H 7 ATOM 15174 H HA . ALA A 1 92 ? 4.199 14.067 0.553 1.00 0.00 ? ? ? ? ? 92 ALA A HA 7 ATOM 15175 H HB1 . ALA A 1 92 ? 3.968 15.926 -0.794 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 7 ATOM 15176 H HB2 . ALA A 1 92 ? 5.071 16.914 0.193 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 7 ATOM 15177 H HB3 . ALA A 1 92 ? 5.727 15.691 -0.922 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 7 ATOM 15178 N N . GLN A 1 93 ? 6.452 14.122 2.503 1.00 0.00 ? ? ? ? ? 93 GLN A N 7 ATOM 15179 C CA . GLN A 1 93 ? 7.719 13.589 2.972 1.00 0.00 ? ? ? ? ? 93 GLN A CA 7 ATOM 15180 C C . GLN A 1 93 ? 7.522 12.187 3.553 1.00 0.00 ? ? ? ? ? 93 GLN A C 7 ATOM 15181 O O . GLN A 1 93 ? 8.459 11.391 3.593 1.00 0.00 ? ? ? ? ? 93 GLN A O 7 ATOM 15182 C CB . GLN A 1 93 ? 8.360 14.523 4.001 1.00 0.00 ? ? ? ? ? 93 GLN A CB 7 ATOM 15183 C CG . GLN A 1 93 ? 8.644 15.897 3.391 1.00 0.00 ? ? ? ? ? 93 GLN A CG 7 ATOM 15184 C CD . GLN A 1 93 ? 9.954 15.886 2.600 1.00 0.00 ? ? ? ? ? 93 GLN A CD 7 ATOM 15185 O OE1 . GLN A 1 93 ? 11.042 15.917 3.151 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 7 ATOM 15186 N NE2 . GLN A 1 93 ? 9.789 15.839 1.281 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 7 ATOM 15187 H H . GLN A 1 93 ? 5.786 14.325 3.222 1.00 0.00 ? ? ? ? ? 93 GLN A H 7 ATOM 15188 H HA . GLN A 1 93 ? 8.357 13.538 2.090 1.00 0.00 ? ? ? ? ? 93 GLN A HA 7 ATOM 15189 H HB2 . GLN A 1 93 ? 7.699 14.632 4.860 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 7 ATOM 15190 H HB3 . GLN A 1 93 ? 9.289 14.084 4.367 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 7 ATOM 15191 H HG2 . GLN A 1 93 ? 7.822 16.185 2.736 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 7 ATOM 15192 H HG3 . GLN A 1 93 ? 8.700 16.645 4.182 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 7 ATOM 15193 H HE21 . GLN A 1 93 ? 8.867 15.815 0.893 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 7 ATOM 15194 H HE22 . GLN A 1 93 ? 10.586 15.828 0.677 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 7 ATOM 15195 N N . ASP A 1 94 ? 6.298 11.927 3.987 1.00 0.00 ? ? ? ? ? 94 ASP A N 7 ATOM 15196 C CA . ASP A 1 94 ? 5.966 10.635 4.564 1.00 0.00 ? ? ? ? ? 94 ASP A CA 7 ATOM 15197 C C . ASP A 1 94 ? 6.232 9.538 3.531 1.00 0.00 ? ? ? ? ? 94 ASP A C 7 ATOM 15198 O O . ASP A 1 94 ? 5.934 9.707 2.350 1.00 0.00 ? ? ? ? ? 94 ASP A O 7 ATOM 15199 C CB . ASP A 1 94 ? 4.489 10.569 4.954 1.00 0.00 ? ? ? ? ? 94 ASP A CB 7 ATOM 15200 C CG . ASP A 1 94 ? 3.916 9.156 5.080 1.00 0.00 ? ? ? ? ? 94 ASP A CG 7 ATOM 15201 O OD1 . ASP A 1 94 ? 4.592 8.325 5.723 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 7 ATOM 15202 O OD2 . ASP A 1 94 ? 2.814 8.939 4.531 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 7 ATOM 15203 H H . ASP A 1 94 ? 5.541 12.580 3.951 1.00 0.00 ? ? ? ? ? 94 ASP A H 7 ATOM 15204 H HA . ASP A 1 94 ? 6.602 10.543 5.444 1.00 0.00 ? ? ? ? ? 94 ASP A HA 7 ATOM 15205 H HB2 . ASP A 1 94 ? 4.356 11.085 5.905 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 7 ATOM 15206 H HB3 . ASP A 1 94 ? 3.907 11.116 4.211 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 7 ATOM 15207 N N . ARG A 1 95 ? 6.790 8.438 4.014 1.00 0.00 ? ? ? ? ? 95 ARG A N 7 ATOM 15208 C CA . ARG A 1 95 ? 7.100 7.313 3.148 1.00 0.00 ? ? ? ? ? 95 ARG A CA 7 ATOM 15209 C C . ARG A 1 95 ? 6.481 6.029 3.704 1.00 0.00 ? ? ? ? ? 95 ARG A C 7 ATOM 15210 O O . ARG A 1 95 ? 6.450 5.825 4.917 1.00 0.00 ? ? ? ? ? 95 ARG A O 7 ATOM 15211 C CB . ARG A 1 95 ? 8.612 7.124 3.010 1.00 0.00 ? ? ? ? ? 95 ARG A CB 7 ATOM 15212 C CG . ARG A 1 95 ? 8.938 6.067 1.953 1.00 0.00 ? ? ? ? ? 95 ARG A CG 7 ATOM 15213 C CD . ARG A 1 95 ? 8.960 6.682 0.552 1.00 0.00 ? ? ? ? ? 95 ARG A CD 7 ATOM 15214 N NE . ARG A 1 95 ? 10.246 6.376 -0.115 1.00 0.00 ? ? ? ? ? 95 ARG A NE 7 ATOM 15215 C CZ . ARG A 1 95 ? 11.378 7.066 0.084 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 7 ATOM 15216 N NH1 . ARG A 1 95 ? 11.389 8.104 0.931 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 7 ATOM 15217 N NH2 . ARG A 1 95 ? 12.497 6.717 -0.564 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 7 ATOM 15218 H H . ARG A 1 95 ? 7.030 8.308 4.977 1.00 0.00 ? ? ? ? ? 95 ARG A H 7 ATOM 15219 H HA . ARG A 1 95 ? 6.662 7.574 2.185 1.00 0.00 ? ? ? ? ? 95 ARG A HA 7 ATOM 15220 H HB2 . ARG A 1 95 ? 9.077 8.071 2.737 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 7 ATOM 15221 H HB3 . ARG A 1 95 ? 9.034 6.826 3.969 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 7 ATOM 15222 H HG2 . ARG A 1 95 ? 9.905 5.615 2.171 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 7 ATOM 15223 H HG3 . ARG A 1 95 ? 8.197 5.268 1.991 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 7 ATOM 15224 H HD2 . ARG A 1 95 ? 8.133 6.290 -0.040 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 7 ATOM 15225 H HD3 . ARG A 1 95 ? 8.822 7.761 0.617 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 7 ATOM 15226 H HE . ARG A 1 95 ? 10.272 5.607 -0.753 1.00 0.00 ? ? ? ? ? 95 ARG A HE 7 ATOM 15227 H HH11 . ARG A 1 95 ? 10.553 8.365 1.414 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 7 ATOM 15228 H HH12 . ARG A 1 95 ? 12.234 8.619 1.079 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 7 ATOM 15229 H HH21 . ARG A 1 95 ? 12.489 5.942 -1.195 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 7 ATOM 15230 H HH22 . ARG A 1 95 ? 13.342 7.232 -0.415 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 7 ATOM 15231 N N . PHE A 1 96 ? 6.003 5.196 2.791 1.00 0.00 ? ? ? ? ? 96 PHE A N 7 ATOM 15232 C CA . PHE A 1 96 ? 5.387 3.938 3.175 1.00 0.00 ? ? ? ? ? 96 PHE A CA 7 ATOM 15233 C C . PHE A 1 96 ? 6.182 2.749 2.630 1.00 0.00 ? ? ? ? ? 96 PHE A C 7 ATOM 15234 O O . PHE A 1 96 ? 6.709 2.807 1.520 1.00 0.00 ? ? ? ? ? 96 PHE A O 7 ATOM 15235 C CB . PHE A 1 96 ? 3.985 3.921 2.564 1.00 0.00 ? ? ? ? ? 96 PHE A CB 7 ATOM 15236 C CG . PHE A 1 96 ? 2.956 4.743 3.344 1.00 0.00 ? ? ? ? ? 96 PHE A CG 7 ATOM 15237 C CD1 . PHE A 1 96 ? 2.529 4.317 4.563 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 7 ATOM 15238 C CD2 . PHE A 1 96 ? 2.469 5.899 2.818 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 7 ATOM 15239 C CE1 . PHE A 1 96 ? 1.575 5.079 5.286 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 7 ATOM 15240 C CE2 . PHE A 1 96 ? 1.515 6.661 3.542 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 7 ATOM 15241 C CZ . PHE A 1 96 ? 1.088 6.235 4.761 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 7 ATOM 15242 H H . PHE A 1 96 ? 6.032 5.370 1.807 1.00 0.00 ? ? ? ? ? 96 PHE A H 7 ATOM 15243 H HA . PHE A 1 96 ? 5.381 3.899 4.264 1.00 0.00 ? ? ? ? ? 96 PHE A HA 7 ATOM 15244 H HB2 . PHE A 1 96 ? 4.040 4.301 1.543 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 7 ATOM 15245 H HB3 . PHE A 1 96 ? 3.639 2.890 2.501 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 7 ATOM 15246 H HD1 . PHE A 1 96 ? 2.919 3.391 4.984 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 7 ATOM 15247 H HD2 . PHE A 1 96 ? 2.812 6.240 1.841 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 7 ATOM 15248 H HE1 . PHE A 1 96 ? 1.232 4.738 6.263 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 7 ATOM 15249 H HE2 . PHE A 1 96 ? 1.124 7.587 3.121 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 7 ATOM 15250 H HZ . PHE A 1 96 ? 0.355 6.821 5.316 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 7 ATOM 15251 N N . LEU A 1 97 ? 6.244 1.700 3.436 1.00 0.00 ? ? ? ? ? 97 LEU A N 7 ATOM 15252 C CA . LEU A 1 97 ? 6.965 0.500 3.049 1.00 0.00 ? ? ? ? ? 97 LEU A CA 7 ATOM 15253 C C . LEU A 1 97 ? 6.056 -0.717 3.228 1.00 0.00 ? ? ? ? ? 97 LEU A C 7 ATOM 15254 O O . LEU A 1 97 ? 5.217 -0.743 4.126 1.00 0.00 ? ? ? ? ? 97 LEU A O 7 ATOM 15255 C CB . LEU A 1 97 ? 8.286 0.398 3.814 1.00 0.00 ? ? ? ? ? 97 LEU A CB 7 ATOM 15256 C CG . LEU A 1 97 ? 9.065 -0.907 3.638 1.00 0.00 ? ? ? ? ? 97 LEU A CG 7 ATOM 15257 C CD1 . LEU A 1 97 ? 8.324 -2.079 4.284 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 7 ATOM 15258 C CD2 . LEU A 1 97 ? 9.373 -1.167 2.162 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 7 ATOM 15259 H H . LEU A 1 97 ? 5.812 1.661 4.338 1.00 0.00 ? ? ? ? ? 97 LEU A H 7 ATOM 15260 H HA . LEU A 1 97 ? 7.212 0.594 1.991 1.00 0.00 ? ? ? ? ? 97 LEU A HA 7 ATOM 15261 H HB2 . LEU A 1 97 ? 8.927 1.225 3.506 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 7 ATOM 15262 H HB3 . LEU A 1 97 ? 8.079 0.534 4.876 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 7 ATOM 15263 H HG . LEU A 1 97 ? 10.020 -0.807 4.153 1.00 0.00 ? ? ? ? ? 97 LEU A HG 7 ATOM 15264 H HD11 . LEU A 1 97 ? 8.998 -2.608 4.958 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 7 ATOM 15265 H HD12 . LEU A 1 97 ? 7.469 -1.703 4.845 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 7 ATOM 15266 H HD13 . LEU A 1 97 ? 7.977 -2.762 3.507 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 7 ATOM 15267 H HD21 . LEU A 1 97 ? 8.767 -0.505 1.543 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 7 ATOM 15268 H HD22 . LEU A 1 97 ? 10.429 -0.975 1.972 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 7 ATOM 15269 H HD23 . LEU A 1 97 ? 9.142 -2.204 1.920 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 7 ATOM 15270 N N . ILE A 1 98 ? 6.253 -1.697 2.357 1.00 0.00 ? ? ? ? ? 98 ILE A N 7 ATOM 15271 C CA . ILE A 1 98 ? 5.461 -2.914 2.408 1.00 0.00 ? ? ? ? ? 98 ILE A CA 7 ATOM 15272 C C . ILE A 1 98 ? 6.382 -4.124 2.239 1.00 0.00 ? ? ? ? ? 98 ILE A C 7 ATOM 15273 O O . ILE A 1 98 ? 7.208 -4.157 1.328 1.00 0.00 ? ? ? ? ? 98 ILE A O 7 ATOM 15274 C CB . ILE A 1 98 ? 4.326 -2.857 1.383 1.00 0.00 ? ? ? ? ? 98 ILE A CB 7 ATOM 15275 C CG1 . ILE A 1 98 ? 3.276 -1.820 1.785 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 7 ATOM 15276 C CG2 . ILE A 1 98 ? 3.711 -4.242 1.169 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 7 ATOM 15277 C CD1 . ILE A 1 98 ? 3.027 -0.823 0.651 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 7 ATOM 15278 H H . ILE A 1 98 ? 6.938 -1.668 1.629 1.00 0.00 ? ? ? ? ? 98 ILE A H 7 ATOM 15279 H HA . ILE A 1 98 ? 5.002 -2.964 3.395 1.00 0.00 ? ? ? ? ? 98 ILE A HA 7 ATOM 15280 H HB . ILE A 1 98 ? 4.744 -2.539 0.428 1.00 0.00 ? ? ? ? ? 98 ILE A HB 7 ATOM 15281 H HG12 . ILE A 1 98 ? 2.343 -2.322 2.043 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 7 ATOM 15282 H HG13 . ILE A 1 98 ? 3.608 -1.287 2.676 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 7 ATOM 15283 H HG21 . ILE A 1 98 ? 3.308 -4.610 2.112 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 7 ATOM 15284 H HG22 . ILE A 1 98 ? 2.910 -4.174 0.432 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 7 ATOM 15285 H HG23 . ILE A 1 98 ? 4.478 -4.928 0.809 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 7 ATOM 15286 H HD11 . ILE A 1 98 ? 2.231 -0.137 0.938 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 7 ATOM 15287 H HD12 . ILE A 1 98 ? 3.940 -0.259 0.456 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 7 ATOM 15288 H HD13 . ILE A 1 98 ? 2.734 -1.363 -0.249 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 7 ATOM 15289 N N . MET A 1 99 ? 6.209 -5.088 3.131 1.00 0.00 ? ? ? ? ? 99 MET A N 7 ATOM 15290 C CA . MET A 1 99 ? 7.014 -6.297 3.092 1.00 0.00 ? ? ? ? ? 99 MET A CA 7 ATOM 15291 C C . MET A 1 99 ? 6.186 -7.492 2.615 1.00 0.00 ? ? ? ? ? 99 MET A C 7 ATOM 15292 O O . MET A 1 99 ? 4.965 -7.506 2.765 1.00 0.00 ? ? ? ? ? 99 MET A O 7 ATOM 15293 C CB . MET A 1 99 ? 7.569 -6.585 4.488 1.00 0.00 ? ? ? ? ? 99 MET A CB 7 ATOM 15294 C CG . MET A 1 99 ? 8.155 -5.320 5.117 1.00 0.00 ? ? ? ? ? 99 MET A CG 7 ATOM 15295 S SD . MET A 1 99 ? 7.702 -5.229 6.841 1.00 0.00 ? ? ? ? ? 99 MET A SD 7 ATOM 15296 C CE . MET A 1 99 ? 8.128 -6.882 7.362 1.00 0.00 ? ? ? ? ? 99 MET A CE 7 ATOM 15297 H H . MET A 1 99 ? 5.534 -5.053 3.868 1.00 0.00 ? ? ? ? ? 99 MET A H 7 ATOM 15298 H HA . MET A 1 99 ? 7.814 -6.093 2.381 1.00 0.00 ? ? ? ? ? 99 MET A HA 7 ATOM 15299 H HB2 . MET A 1 99 ? 6.777 -6.979 5.125 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 7 ATOM 15300 H HB3 . MET A 1 99 ? 8.339 -7.355 4.426 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 7 ATOM 15301 H HG2 . MET A 1 99 ? 9.241 -5.324 5.018 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 7 ATOM 15302 H HG3 . MET A 1 99 ? 7.790 -4.439 4.590 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 7 ATOM 15303 H HE1 . MET A 1 99 ? 7.227 -7.405 7.685 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 7 ATOM 15304 H HE2 . MET A 1 99 ? 8.581 -7.420 6.529 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 7 ATOM 15305 H HE3 . MET A 1 99 ? 8.835 -6.831 8.190 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 7 ATOM 15306 N N . ALA A 1 100 ? 6.884 -8.466 2.049 1.00 0.00 ? ? ? ? ? 100 ALA A N 7 ATOM 15307 C CA . ALA A 1 100 ? 6.229 -9.663 1.549 1.00 0.00 ? ? ? ? ? 100 ALA A CA 7 ATOM 15308 C C . ALA A 1 100 ? 7.265 -10.776 1.386 1.00 0.00 ? ? ? ? ? 100 ALA A C 7 ATOM 15309 O O . ALA A 1 100 ? 8.201 -10.647 0.598 1.00 0.00 ? ? ? ? ? 100 ALA A O 7 ATOM 15310 C CB . ALA A 1 100 ? 5.508 -9.340 0.238 1.00 0.00 ? ? ? ? ? 100 ALA A CB 7 ATOM 15311 H H . ALA A 1 100 ? 7.877 -8.447 1.931 1.00 0.00 ? ? ? ? ? 100 ALA A H 7 ATOM 15312 H HA . ALA A 1 100 ? 5.490 -9.971 2.289 1.00 0.00 ? ? ? ? ? 100 ALA A HA 7 ATOM 15313 H HB1 . ALA A 1 100 ? 5.902 -9.972 -0.558 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 7 ATOM 15314 H HB2 . ALA A 1 100 ? 4.440 -9.526 0.356 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 7 ATOM 15315 H HB3 . ALA A 1 100 ? 5.668 -8.293 -0.016 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 7 ATOM 15316 N N . ALA A 1 101 ? 7.064 -11.844 2.143 1.00 0.00 ? ? ? ? ? 101 ALA A N 7 ATOM 15317 C CA . ALA A 1 101 ? 7.969 -12.979 2.092 1.00 0.00 ? ? ? ? ? 101 ALA A CA 7 ATOM 15318 C C . ALA A 1 101 ? 7.162 -14.261 1.881 1.00 0.00 ? ? ? ? ? 101 ALA A C 7 ATOM 15319 O O . ALA A 1 101 ? 6.157 -14.484 2.555 1.00 0.00 ? ? ? ? ? 101 ALA A O 7 ATOM 15320 C CB . ALA A 1 101 ? 8.807 -13.022 3.372 1.00 0.00 ? ? ? ? ? 101 ALA A CB 7 ATOM 15321 H H . ALA A 1 101 ? 6.300 -11.941 2.782 1.00 0.00 ? ? ? ? ? 101 ALA A H 7 ATOM 15322 H HA . ALA A 1 101 ? 8.635 -12.835 1.242 1.00 0.00 ? ? ? ? ? 101 ALA A HA 7 ATOM 15323 H HB1 . ALA A 1 101 ? 8.350 -12.383 4.127 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 7 ATOM 15324 H HB2 . ALA A 1 101 ? 8.854 -14.046 3.742 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 7 ATOM 15325 H HB3 . ALA A 1 101 ? 9.815 -12.667 3.158 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 7 ATOM 15326 N N . GLU A 1 102 ? 7.631 -15.071 0.943 1.00 0.00 ? ? ? ? ? 102 GLU A N 7 ATOM 15327 C CA . GLU A 1 102 ? 6.965 -16.325 0.635 1.00 0.00 ? ? ? ? ? 102 GLU A CA 7 ATOM 15328 C C . GLU A 1 102 ? 7.139 -17.316 1.788 1.00 0.00 ? ? ? ? ? 102 GLU A C 7 ATOM 15329 O O . GLU A 1 102 ? 8.263 -17.652 2.158 1.00 0.00 ? ? ? ? ? 102 GLU A O 7 ATOM 15330 C CB . GLU A 1 102 ? 7.486 -16.914 -0.677 1.00 0.00 ? ? ? ? ? 102 GLU A CB 7 ATOM 15331 C CG . GLU A 1 102 ? 6.333 -17.410 -1.552 1.00 0.00 ? ? ? ? ? 102 GLU A CG 7 ATOM 15332 C CD . GLU A 1 102 ? 6.809 -18.486 -2.529 1.00 0.00 ? ? ? ? ? 102 GLU A CD 7 ATOM 15333 O OE1 . GLU A 1 102 ? 7.287 -19.530 -2.035 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 7 ATOM 15334 O OE2 . GLU A 1 102 ? 6.685 -18.241 -3.749 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 7 ATOM 15335 H H . GLU A 1 102 ? 8.449 -14.882 0.400 1.00 0.00 ? ? ? ? ? 102 GLU A H 7 ATOM 15336 H HA . GLU A 1 102 ? 5.911 -16.073 0.520 1.00 0.00 ? ? ? ? ? 102 GLU A HA 7 ATOM 15337 H HB2 . GLU A 1 102 ? 8.059 -16.160 -1.217 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 7 ATOM 15338 H HB3 . GLU A 1 102 ? 8.167 -17.739 -0.465 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 7 ATOM 15339 H HG2 . GLU A 1 102 ? 5.540 -17.811 -0.921 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 7 ATOM 15340 H HG3 . GLU A 1 102 ? 5.907 -16.573 -2.106 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 7 ATOM 15341 N N . MET A 1 103 ? 6.010 -17.755 2.324 1.00 0.00 ? ? ? ? ? 103 MET A N 7 ATOM 15342 C CA . MET A 1 103 ? 6.023 -18.700 3.427 1.00 0.00 ? ? ? ? ? 103 MET A CA 7 ATOM 15343 C C . MET A 1 103 ? 6.125 -20.139 2.916 1.00 0.00 ? ? ? ? ? 103 MET A C 7 ATOM 15344 O O . MET A 1 103 ? 6.025 -20.383 1.714 1.00 0.00 ? ? ? ? ? 103 MET A O 7 ATOM 15345 C CB . MET A 1 103 ? 4.744 -18.541 4.252 1.00 0.00 ? ? ? ? ? 103 MET A CB 7 ATOM 15346 C CG . MET A 1 103 ? 4.879 -17.394 5.256 1.00 0.00 ? ? ? ? ? 103 MET A CG 7 ATOM 15347 S SD . MET A 1 103 ? 3.313 -17.101 6.062 1.00 0.00 ? ? ? ? ? 103 MET A SD 7 ATOM 15348 C CE . MET A 1 103 ? 3.735 -17.558 7.735 1.00 0.00 ? ? ? ? ? 103 MET A CE 7 ATOM 15349 H H . MET A 1 103 ? 5.100 -17.476 2.017 1.00 0.00 ? ? ? ? ? 103 MET A H 7 ATOM 15350 H HA . MET A 1 103 ? 6.907 -18.452 4.014 1.00 0.00 ? ? ? ? ? 103 MET A HA 7 ATOM 15351 H HB2 . MET A 1 103 ? 3.901 -18.350 3.588 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 7 ATOM 15352 H HB3 . MET A 1 103 ? 4.530 -19.469 4.781 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 7 ATOM 15353 H HG2 . MET A 1 103 ? 5.639 -17.637 5.998 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 7 ATOM 15354 H HG3 . MET A 1 103 ? 5.209 -16.489 4.745 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 7 ATOM 15355 H HE1 . MET A 1 103 ? 4.358 -16.781 8.178 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 7 ATOM 15356 H HE2 . MET A 1 103 ? 2.824 -17.672 8.322 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 7 ATOM 15357 H HE3 . MET A 1 103 ? 4.282 -18.501 7.727 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 7 ATOM 15358 N N . GLU A 1 104 ? 6.321 -21.054 3.854 1.00 0.00 ? ? ? ? ? 104 GLU A N 7 ATOM 15359 C CA . GLU A 1 104 ? 6.438 -22.461 3.513 1.00 0.00 ? ? ? ? ? 104 GLU A CA 7 ATOM 15360 C C . GLU A 1 104 ? 5.051 -23.077 3.318 1.00 0.00 ? ? ? ? ? 104 GLU A C 7 ATOM 15361 O O . GLU A 1 104 ? 4.050 -22.362 3.278 1.00 0.00 ? ? ? ? ? 104 GLU A O 7 ATOM 15362 C CB . GLU A 1 104 ? 7.229 -23.220 4.580 1.00 0.00 ? ? ? ? ? 104 GLU A CB 7 ATOM 15363 C CG . GLU A 1 104 ? 8.725 -23.223 4.255 1.00 0.00 ? ? ? ? ? 104 GLU A CG 7 ATOM 15364 C CD . GLU A 1 104 ? 9.151 -24.561 3.647 1.00 0.00 ? ? ? ? ? 104 GLU A CD 7 ATOM 15365 O OE1 . GLU A 1 104 ? 9.114 -25.562 4.395 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 7 ATOM 15366 O OE2 . GLU A 1 104 ? 9.505 -24.552 2.448 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 7 ATOM 15367 H H . GLU A 1 104 ? 6.401 -20.847 4.829 1.00 0.00 ? ? ? ? ? 104 GLU A H 7 ATOM 15368 H HA . GLU A 1 104 ? 6.989 -22.487 2.573 1.00 0.00 ? ? ? ? ? 104 GLU A HA 7 ATOM 15369 H HB2 . GLU A 1 104 ? 7.066 -22.760 5.554 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 7 ATOM 15370 H HB3 . GLU A 1 104 ? 6.866 -24.246 4.646 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 7 ATOM 15371 H HG2 . GLU A 1 104 ? 8.951 -22.415 3.559 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 7 ATOM 15372 H HG3 . GLU A 1 104 ? 9.298 -23.032 5.162 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 7 ATOM 15373 N N . GLN A 1 105 ? 5.035 -24.397 3.202 1.00 0.00 ? ? ? ? ? 105 GLN A N 7 ATOM 15374 C CA . GLN A 1 105 ? 3.787 -25.116 3.013 1.00 0.00 ? ? ? ? ? 105 GLN A CA 7 ATOM 15375 C C . GLN A 1 105 ? 2.753 -24.669 4.049 1.00 0.00 ? ? ? ? ? 105 GLN A C 7 ATOM 15376 O O . GLN A 1 105 ? 1.926 -23.803 3.772 1.00 0.00 ? ? ? ? ? 105 GLN A O 7 ATOM 15377 C CB . GLN A 1 105 ? 4.010 -26.628 3.079 1.00 0.00 ? ? ? ? ? 105 GLN A CB 7 ATOM 15378 C CG . GLN A 1 105 ? 4.516 -27.167 1.739 1.00 0.00 ? ? ? ? ? 105 GLN A CG 7 ATOM 15379 C CD . GLN A 1 105 ? 3.535 -28.183 1.151 1.00 0.00 ? ? ? ? ? 105 GLN A CD 7 ATOM 15380 O OE1 . GLN A 1 105 ? 2.541 -27.839 0.532 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 7 ATOM 15381 N NE2 . GLN A 1 105 ? 3.868 -29.450 1.378 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 7 ATOM 15382 H H . GLN A 1 105 ? 5.853 -24.971 3.236 1.00 0.00 ? ? ? ? ? 105 GLN A H 7 ATOM 15383 H HA . GLN A 1 105 ? 3.447 -24.848 2.012 1.00 0.00 ? ? ? ? ? 105 GLN A HA 7 ATOM 15384 H HB2 . GLN A 1 105 ? 4.731 -26.859 3.863 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 7 ATOM 15385 H HB3 . GLN A 1 105 ? 3.078 -27.126 3.346 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 7 ATOM 15386 H HG2 . GLN A 1 105 ? 4.653 -26.342 1.040 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 7 ATOM 15387 H HG3 . GLN A 1 105 ? 5.491 -27.634 1.875 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 7 ATOM 15388 H HE21 . GLN A 1 105 ? 4.698 -29.664 1.893 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 7 ATOM 15389 H HE22 . GLN A 1 105 ? 3.289 -30.189 1.033 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 7 ATOM 15390 N N . SER A 1 106 ? 2.836 -25.280 5.222 1.00 0.00 ? ? ? ? ? 106 SER A N 7 ATOM 15391 C CA . SER A 1 106 ? 1.918 -24.956 6.301 1.00 0.00 ? ? ? ? ? 106 SER A CA 7 ATOM 15392 C C . SER A 1 106 ? 2.340 -23.647 6.971 1.00 0.00 ? ? ? ? ? 106 SER A C 7 ATOM 15393 O O . SER A 1 106 ? 3.461 -23.532 7.465 1.00 0.00 ? ? ? ? ? 106 SER A O 7 ATOM 15394 C CB . SER A 1 106 ? 1.859 -26.085 7.332 1.00 0.00 ? ? ? ? ? 106 SER A CB 7 ATOM 15395 O OG . SER A 1 106 ? 0.746 -26.948 7.115 1.00 0.00 ? ? ? ? ? 106 SER A OG 7 ATOM 15396 H H . SER A 1 106 ? 3.512 -25.984 5.439 1.00 0.00 ? ? ? ? ? 106 SER A H 7 ATOM 15397 H HA . SER A 1 106 ? 0.943 -24.846 5.827 1.00 0.00 ? ? ? ? ? 106 SER A HA 7 ATOM 15398 H HB2 . SER A 1 106 ? 2.781 -26.665 7.288 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 7 ATOM 15399 H HB3 . SER A 1 106 ? 1.798 -25.659 8.333 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 7 ATOM 15400 H HG . SER A 1 106 ? 0.451 -26.892 6.161 1.00 0.00 ? ? ? ? ? 106 SER A HG 7 ATOM 15401 N N . SER A 1 107 ? 1.421 -22.693 6.966 1.00 0.00 ? ? ? ? ? 107 SER A N 7 ATOM 15402 C CA . SER A 1 107 ? 1.684 -21.397 7.567 1.00 0.00 ? ? ? ? ? 107 SER A CA 7 ATOM 15403 C C . SER A 1 107 ? 0.610 -21.076 8.609 1.00 0.00 ? ? ? ? ? 107 SER A C 7 ATOM 15404 O O . SER A 1 107 ? -0.514 -20.719 8.257 1.00 0.00 ? ? ? ? ? 107 SER A O 7 ATOM 15405 C CB . SER A 1 107 ? 1.738 -20.298 6.505 1.00 0.00 ? ? ? ? ? 107 SER A CB 7 ATOM 15406 O OG . SER A 1 107 ? 2.595 -20.645 5.421 1.00 0.00 ? ? ? ? ? 107 SER A OG 7 ATOM 15407 H H . SER A 1 107 ? 0.512 -22.795 6.562 1.00 0.00 ? ? ? ? ? 107 SER A H 7 ATOM 15408 H HA . SER A 1 107 ? 2.660 -21.492 8.042 1.00 0.00 ? ? ? ? ? 107 SER A HA 7 ATOM 15409 H HB2 . SER A 1 107 ? 0.733 -20.109 6.126 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 7 ATOM 15410 H HB3 . SER A 1 107 ? 2.087 -19.371 6.960 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 7 ATOM 15411 H HG . SER A 1 107 ? 3.497 -20.904 5.767 1.00 0.00 ? ? ? ? ? 107 SER A HG 7 ATOM 15412 N N . GLY A 1 108 ? 0.993 -21.214 9.869 1.00 0.00 ? ? ? ? ? 108 GLY A N 7 ATOM 15413 C CA . GLY A 1 108 ? 0.077 -20.943 10.964 1.00 0.00 ? ? ? ? ? 108 GLY A CA 7 ATOM 15414 C C . GLY A 1 108 ? -0.561 -19.561 10.815 1.00 0.00 ? ? ? ? ? 108 GLY A C 7 ATOM 15415 O O . GLY A 1 108 ? -1.605 -19.288 11.406 1.00 0.00 ? ? ? ? ? 108 GLY A O 7 ATOM 15416 H H . GLY A 1 108 ? 1.909 -21.505 10.147 1.00 0.00 ? ? ? ? ? 108 GLY A H 7 ATOM 15417 H HA2 . GLY A 1 108 ? -0.701 -21.706 10.989 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 7 ATOM 15418 H HA3 . GLY A 1 108 ? 0.611 -21.001 11.913 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 7 ATOM 15419 N N . THR A 1 109 ? 0.093 -18.725 10.023 1.00 0.00 ? ? ? ? ? 109 THR A N 7 ATOM 15420 C CA . THR A 1 109 ? -0.398 -17.377 9.789 1.00 0.00 ? ? ? ? ? 109 THR A CA 7 ATOM 15421 C C . THR A 1 109 ? -0.991 -16.795 11.074 1.00 0.00 ? ? ? ? ? 109 THR A C 7 ATOM 15422 O O . THR A 1 109 ? -2.117 -16.300 11.074 1.00 0.00 ? ? ? ? ? 109 THR A O 7 ATOM 15423 C CB . THR A 1 109 ? -1.395 -17.431 8.630 1.00 0.00 ? ? ? ? ? 109 THR A CB 7 ATOM 15424 O OG1 . THR A 1 109 ? -2.362 -18.391 9.048 1.00 0.00 ? ? ? ? ? 109 THR A OG1 7 ATOM 15425 C CG2 . THR A 1 109 ? -0.789 -18.040 7.364 1.00 0.00 ? ? ? ? ? 109 THR A CG2 7 ATOM 15426 H H . THR A 1 109 ? 0.941 -18.954 9.546 1.00 0.00 ? ? ? ? ? 109 THR A H 7 ATOM 15427 H HA . THR A 1 109 ? 0.447 -16.747 9.512 1.00 0.00 ? ? ? ? ? 109 THR A HA 7 ATOM 15428 H HB . THR A 1 109 ? -1.811 -16.444 8.427 1.00 0.00 ? ? ? ? ? 109 THR A HB 7 ATOM 15429 H HG1 . THR A 1 109 ? -1.998 -19.316 8.932 1.00 0.00 ? ? ? ? ? 109 THR A HG1 7 ATOM 15430 H HG21 . THR A 1 109 ? -0.803 -17.301 6.563 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 7 ATOM 15431 H HG22 . THR A 1 109 ? 0.239 -18.342 7.562 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 7 ATOM 15432 H HG23 . THR A 1 109 ? -1.372 -18.911 7.065 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 7 ATOM 15433 N N . GLY A 1 110 ? -0.205 -16.872 12.138 1.00 0.00 ? ? ? ? ? 110 GLY A N 7 ATOM 15434 C CA . GLY A 1 110 ? -0.638 -16.359 13.427 1.00 0.00 ? ? ? ? ? 110 GLY A CA 7 ATOM 15435 C C . GLY A 1 110 ? 0.313 -15.271 13.931 1.00 0.00 ? ? ? ? ? 110 GLY A C 7 ATOM 15436 O O . GLY A 1 110 ? 1.166 -14.793 13.185 1.00 0.00 ? ? ? ? ? 110 GLY A O 7 ATOM 15437 H H . GLY A 1 110 ? 0.710 -17.276 12.129 1.00 0.00 ? ? ? ? ? 110 GLY A H 7 ATOM 15438 H HA2 . GLY A 1 110 ? -1.646 -15.954 13.341 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 7 ATOM 15439 H HA3 . GLY A 1 110 ? -0.681 -17.173 14.150 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 7 ATOM 15440 N N . PRO A 1 111 ? 0.129 -14.904 15.227 1.00 0.00 ? ? ? ? ? 111 PRO A N 7 ATOM 15441 C CA . PRO A 1 111 ? 0.961 -13.882 15.840 1.00 0.00 ? ? ? ? ? 111 PRO A CA 7 ATOM 15442 C C . PRO A 1 111 ? 2.355 -14.426 16.156 1.00 0.00 ? ? ? ? ? 111 PRO A C 7 ATOM 15443 O O . PRO A 1 111 ? 3.328 -13.673 16.181 1.00 0.00 ? ? ? ? ? 111 PRO A O 7 ATOM 15444 C CB . PRO A 1 111 ? 0.198 -13.446 17.081 1.00 0.00 ? ? ? ? ? 111 PRO A CB 7 ATOM 15445 C CG . PRO A 1 111 ? -0.798 -14.558 17.370 1.00 0.00 ? ? ? ? ? 111 PRO A CG 7 ATOM 15446 C CD . PRO A 1 111 ? -0.870 -15.449 16.141 1.00 0.00 ? ? ? ? ? 111 PRO A CD 7 ATOM 15447 H HA . PRO A 1 111 ? 1.101 -13.122 15.205 1.00 0.00 ? ? ? ? ? 111 PRO A HA 7 ATOM 15448 H HB2 . PRO A 1 111 ? 0.874 -13.299 17.923 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 7 ATOM 15449 H HB3 . PRO A 1 111 ? -0.313 -12.498 16.913 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 7 ATOM 15450 H HG2 . PRO A 1 111 ? -0.485 -15.134 18.241 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 7 ATOM 15451 H HG3 . PRO A 1 111 ? -1.779 -14.142 17.598 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 7 ATOM 15452 H HD2 . PRO A 1 111 ? -0.653 -16.488 16.391 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 7 ATOM 15453 H HD3 . PRO A 1 111 ? -1.865 -15.430 15.696 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 7 ATOM 15454 N N . ALA A 1 112 ? 2.409 -15.729 16.389 1.00 0.00 ? ? ? ? ? 112 ALA A N 7 ATOM 15455 C CA . ALA A 1 112 ? 3.668 -16.382 16.702 1.00 0.00 ? ? ? ? ? 112 ALA A CA 7 ATOM 15456 C C . ALA A 1 112 ? 4.360 -16.796 15.401 1.00 0.00 ? ? ? ? ? 112 ALA A C 7 ATOM 15457 O O . ALA A 1 112 ? 5.405 -16.250 15.050 1.00 0.00 ? ? ? ? ? 112 ALA A O 7 ATOM 15458 C CB . ALA A 1 112 ? 3.410 -17.572 17.628 1.00 0.00 ? ? ? ? ? 112 ALA A CB 7 ATOM 15459 H H . ALA A 1 112 ? 1.613 -16.334 16.366 1.00 0.00 ? ? ? ? ? 112 ALA A H 7 ATOM 15460 H HA . ALA A 1 112 ? 4.296 -15.661 17.224 1.00 0.00 ? ? ? ? ? 112 ALA A HA 7 ATOM 15461 H HB1 . ALA A 1 112 ? 4.342 -17.867 18.110 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 7 ATOM 15462 H HB2 . ALA A 1 112 ? 2.681 -17.290 18.388 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 7 ATOM 15463 H HB3 . ALA A 1 112 ? 3.021 -18.408 17.046 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 7 ATOM 15464 N N . GLU A 1 113 ? 3.749 -17.755 14.722 1.00 0.00 ? ? ? ? ? 113 GLU A N 7 ATOM 15465 C CA . GLU A 1 113 ? 4.294 -18.248 13.468 1.00 0.00 ? ? ? ? ? 113 GLU A CA 7 ATOM 15466 C C . GLU A 1 113 ? 4.885 -17.094 12.657 1.00 0.00 ? ? ? ? ? 113 GLU A C 7 ATOM 15467 O O . GLU A 1 113 ? 6.000 -17.195 12.148 1.00 0.00 ? ? ? ? ? 113 GLU A O 7 ATOM 15468 C CB . GLU A 1 113 ? 3.228 -18.995 12.664 1.00 0.00 ? ? ? ? ? 113 GLU A CB 7 ATOM 15469 C CG . GLU A 1 113 ? 3.065 -20.430 13.169 1.00 0.00 ? ? ? ? ? 113 GLU A CG 7 ATOM 15470 C CD . GLU A 1 113 ? 3.578 -21.436 12.137 1.00 0.00 ? ? ? ? ? 113 GLU A CD 7 ATOM 15471 O OE1 . GLU A 1 113 ? 4.096 -22.486 12.577 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 7 ATOM 15472 O OE2 . GLU A 1 113 ? 3.441 -21.134 10.933 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 7 ATOM 15473 H H . GLU A 1 113 ? 2.899 -18.194 15.015 1.00 0.00 ? ? ? ? ? 113 GLU A H 7 ATOM 15474 H HA . GLU A 1 113 ? 5.083 -18.945 13.749 1.00 0.00 ? ? ? ? ? 113 GLU A HA 7 ATOM 15475 H HB2 . GLU A 1 113 ? 2.276 -18.469 12.738 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 7 ATOM 15476 H HB3 . GLU A 1 113 ? 3.505 -19.006 11.609 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 7 ATOM 15477 H HG2 . GLU A 1 113 ? 3.610 -20.553 14.105 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 7 ATOM 15478 H HG3 . GLU A 1 113 ? 2.015 -20.626 13.383 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 7 ATOM 15479 N N . LEU A 1 114 ? 4.110 -16.023 12.560 1.00 0.00 ? ? ? ? ? 114 LEU A N 7 ATOM 15480 C CA . LEU A 1 114 ? 4.543 -14.851 11.818 1.00 0.00 ? ? ? ? ? 114 LEU A CA 7 ATOM 15481 C C . LEU A 1 114 ? 5.831 -14.306 12.440 1.00 0.00 ? ? ? ? ? 114 LEU A C 7 ATOM 15482 O O . LEU A 1 114 ? 6.888 -14.337 11.812 1.00 0.00 ? ? ? ? ? 114 LEU A O 7 ATOM 15483 C CB . LEU A 1 114 ? 3.415 -13.820 11.739 1.00 0.00 ? ? ? ? ? 114 LEU A CB 7 ATOM 15484 C CG . LEU A 1 114 ? 2.217 -14.203 10.868 1.00 0.00 ? ? ? ? ? 114 LEU A CG 7 ATOM 15485 C CD1 . LEU A 1 114 ? 1.036 -13.261 11.115 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 7 ATOM 15486 C CD2 . LEU A 1 114 ? 2.608 -14.256 9.390 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 7 ATOM 15487 H H . LEU A 1 114 ? 3.204 -15.949 12.976 1.00 0.00 ? ? ? ? ? 114 LEU A H 7 ATOM 15488 H HA . LEU A 1 114 ? 4.760 -15.170 10.799 1.00 0.00 ? ? ? ? ? 114 LEU A HA 7 ATOM 15489 H HB2 . LEU A 1 114 ? 3.056 -13.625 12.750 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 7 ATOM 15490 H HB3 . LEU A 1 114 ? 3.830 -12.885 11.362 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 7 ATOM 15491 H HG . LEU A 1 114 ? 1.894 -15.205 11.151 1.00 0.00 ? ? ? ? ? 114 LEU A HG 7 ATOM 15492 H HD11 . LEU A 1 114 ? 1.014 -12.495 10.339 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 7 ATOM 15493 H HD12 . LEU A 1 114 ? 0.107 -13.830 11.090 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 7 ATOM 15494 H HD13 . LEU A 1 114 ? 1.147 -12.788 12.090 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 7 ATOM 15495 H HD21 . LEU A 1 114 ? 2.449 -13.277 8.936 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 7 ATOM 15496 H HD22 . LEU A 1 114 ? 3.660 -14.529 9.302 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 7 ATOM 15497 H HD23 . LEU A 1 114 ? 1.996 -14.998 8.878 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 7 ATOM 15498 N N . SER A 1 115 ? 5.699 -13.821 13.666 1.00 0.00 ? ? ? ? ? 115 SER A N 7 ATOM 15499 C CA . SER A 1 115 ? 6.839 -13.271 14.379 1.00 0.00 ? ? ? ? ? 115 SER A CA 7 ATOM 15500 C C . SER A 1 115 ? 8.044 -14.203 14.239 1.00 0.00 ? ? ? ? ? 115 SER A C 7 ATOM 15501 O O . SER A 1 115 ? 9.185 -13.746 14.187 1.00 0.00 ? ? ? ? ? 115 SER A O 7 ATOM 15502 C CB . SER A 1 115 ? 6.509 -13.047 15.856 1.00 0.00 ? ? ? ? ? 115 SER A CB 7 ATOM 15503 O OG . SER A 1 115 ? 7.184 -11.910 16.388 1.00 0.00 ? ? ? ? ? 115 SER A OG 7 ATOM 15504 H H . SER A 1 115 ? 4.835 -13.800 14.169 1.00 0.00 ? ? ? ? ? 115 SER A H 7 ATOM 15505 H HA . SER A 1 115 ? 7.041 -12.311 13.903 1.00 0.00 ? ? ? ? ? 115 SER A HA 7 ATOM 15506 H HB2 . SER A 1 115 ? 5.433 -12.917 15.971 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 7 ATOM 15507 H HB3 . SER A 1 115 ? 6.786 -13.933 16.427 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 7 ATOM 15508 H HG . SER A 1 115 ? 8.000 -11.712 15.845 1.00 0.00 ? ? ? ? ? 115 SER A HG 7 ATOM 15509 N N . GLN A 1 116 ? 7.749 -15.494 14.183 1.00 0.00 ? ? ? ? ? 116 GLN A N 7 ATOM 15510 C CA . GLN A 1 116 ? 8.794 -16.495 14.051 1.00 0.00 ? ? ? ? ? 116 GLN A CA 7 ATOM 15511 C C . GLN A 1 116 ? 9.247 -16.599 12.593 1.00 0.00 ? ? ? ? ? 116 GLN A C 7 ATOM 15512 O O . GLN A 1 116 ? 10.413 -16.884 12.320 1.00 0.00 ? ? ? ? ? 116 GLN A O 7 ATOM 15513 C CB . GLN A 1 116 ? 8.323 -17.852 14.577 1.00 0.00 ? ? ? ? ? 116 GLN A CB 7 ATOM 15514 C CG . GLN A 1 116 ? 7.782 -17.730 16.002 1.00 0.00 ? ? ? ? ? 116 GLN A CG 7 ATOM 15515 C CD . GLN A 1 116 ? 8.519 -18.677 16.952 1.00 0.00 ? ? ? ? ? 116 GLN A CD 7 ATOM 15516 O OE1 . GLN A 1 116 ? 9.046 -19.704 16.559 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 7 ATOM 15517 N NE2 . GLN A 1 116 ? 8.526 -18.274 18.219 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 7 ATOM 15518 H H . GLN A 1 116 ? 6.819 -15.857 14.226 1.00 0.00 ? ? ? ? ? 116 GLN A H 7 ATOM 15519 H HA . GLN A 1 116 ? 9.617 -16.138 14.670 1.00 0.00 ? ? ? ? ? 116 GLN A HA 7 ATOM 15520 H HB2 . GLN A 1 116 ? 7.547 -18.251 13.922 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 7 ATOM 15521 H HB3 . GLN A 1 116 ? 9.151 -18.561 14.557 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 7 ATOM 15522 H HG2 . GLN A 1 116 ? 7.892 -16.703 16.350 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 7 ATOM 15523 H HG3 . GLN A 1 116 ? 6.716 -17.957 16.012 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 7 ATOM 15524 H HE21 . GLN A 1 116 ? 8.074 -17.420 18.475 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 7 ATOM 15525 H HE22 . GLN A 1 116 ? 8.984 -18.826 18.917 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 7 ATOM 15526 N N . PHE A 1 117 ? 8.303 -16.364 11.694 1.00 0.00 ? ? ? ? ? 117 PHE A N 7 ATOM 15527 C CA . PHE A 1 117 ? 8.591 -16.427 10.272 1.00 0.00 ? ? ? ? ? 117 PHE A CA 7 ATOM 15528 C C . PHE A 1 117 ? 9.174 -15.105 9.770 1.00 0.00 ? ? ? ? ? 117 PHE A C 7 ATOM 15529 O O . PHE A 1 117 ? 9.791 -15.058 8.707 1.00 0.00 ? ? ? ? ? 117 PHE A O 7 ATOM 15530 C CB . PHE A 1 117 ? 7.263 -16.688 9.558 1.00 0.00 ? ? ? ? ? 117 PHE A CB 7 ATOM 15531 C CG . PHE A 1 117 ? 7.343 -16.578 8.034 1.00 0.00 ? ? ? ? ? 117 PHE A CG 7 ATOM 15532 C CD1 . PHE A 1 117 ? 6.859 -15.474 7.405 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 7 ATOM 15533 C CD2 . PHE A 1 117 ? 7.899 -17.585 7.308 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 7 ATOM 15534 C CE1 . PHE A 1 117 ? 6.934 -15.372 5.991 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 7 ATOM 15535 C CE2 . PHE A 1 117 ? 7.973 -17.483 5.894 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 7 ATOM 15536 C CZ . PHE A 1 117 ? 7.489 -16.378 5.265 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 7 ATOM 15537 H H . PHE A 1 117 ? 7.357 -16.133 11.924 1.00 0.00 ? ? ? ? ? 117 PHE A H 7 ATOM 15538 H HA . PHE A 1 117 ? 9.320 -17.223 10.125 1.00 0.00 ? ? ? ? ? 117 PHE A HA 7 ATOM 15539 H HB2 . PHE A 1 117 ? 6.910 -17.685 9.822 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 7 ATOM 15540 H HB3 . PHE A 1 117 ? 6.520 -15.980 9.924 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 7 ATOM 15541 H HD1 . PHE A 1 117 ? 6.414 -14.667 7.987 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 7 ATOM 15542 H HD2 . PHE A 1 117 ? 8.287 -18.470 7.812 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 7 ATOM 15543 H HE1 . PHE A 1 117 ? 6.546 -14.486 5.487 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 7 ATOM 15544 H HE2 . PHE A 1 117 ? 8.419 -18.290 5.312 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 7 ATOM 15545 H HZ . PHE A 1 117 ? 7.547 -16.300 4.179 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 7 ATOM 15546 N N . TRP A 1 118 ? 8.959 -14.063 10.560 1.00 0.00 ? ? ? ? ? 118 TRP A N 7 ATOM 15547 C CA . TRP A 1 118 ? 9.456 -12.743 10.210 1.00 0.00 ? ? ? ? ? 118 TRP A CA 7 ATOM 15548 C C . TRP A 1 118 ? 10.834 -12.571 10.853 1.00 0.00 ? ? ? ? ? 118 TRP A C 7 ATOM 15549 O O . TRP A 1 118 ? 11.662 -11.808 10.359 1.00 0.00 ? ? ? ? ? 118 TRP A O 7 ATOM 15550 C CB . TRP A 1 118 ? 8.463 -11.656 10.623 1.00 0.00 ? ? ? ? ? 118 TRP A CB 7 ATOM 15551 C CG . TRP A 1 118 ? 7.355 -11.403 9.599 1.00 0.00 ? ? ? ? ? 118 TRP A CG 7 ATOM 15552 C CD1 . TRP A 1 118 ? 6.053 -11.704 9.701 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 7 ATOM 15553 C CD2 . TRP A 1 118 ? 7.505 -10.780 8.306 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 7 ATOM 15554 N NE1 . TRP A 1 118 ? 5.356 -11.323 8.572 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 7 ATOM 15555 C CE2 . TRP A 1 118 ? 6.267 -10.743 7.697 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 7 ATOM 15556 C CE3 . TRP A 1 118 ? 8.649 -10.265 7.672 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 7 ATOM 15557 C CZ2 . TRP A 1 118 ? 6.055 -10.200 6.424 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 7 ATOM 15558 C CZ3 . TRP A 1 118 ? 8.420 -9.726 6.400 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 7 ATOM 15559 C CH2 . TRP A 1 118 ? 7.180 -9.682 5.773 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 7 ATOM 15560 H H . TRP A 1 118 ? 8.457 -14.110 11.423 1.00 0.00 ? ? ? ? ? 118 TRP A H 7 ATOM 15561 H HA . TRP A 1 118 ? 9.543 -12.697 9.124 1.00 0.00 ? ? ? ? ? 118 TRP A HA 7 ATOM 15562 H HB2 . TRP A 1 118 ? 8.008 -11.936 11.574 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 7 ATOM 15563 H HB3 . TRP A 1 118 ? 9.007 -10.726 10.792 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 7 ATOM 15564 H HD1 . TRP A 1 118 ? 5.601 -12.189 10.566 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 7 ATOM 15565 H HE1 . TRP A 1 118 ? 4.288 -11.453 8.399 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 7 ATOM 15566 H HE3 . TRP A 1 118 ? 9.637 -10.282 8.131 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 7 ATOM 15567 H HZ2 . TRP A 1 118 ? 5.067 -10.183 5.965 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 7 ATOM 15568 H HZ3 . TRP A 1 118 ? 9.274 -9.313 5.863 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 7 ATOM 15569 H HH2 . TRP A 1 118 ? 7.085 -9.244 4.779 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 7 ATOM 15570 N N . LYS A 1 119 ? 11.036 -13.292 11.946 1.00 0.00 ? ? ? ? ? 119 LYS A N 7 ATOM 15571 C CA . LYS A 1 119 ? 12.299 -13.228 12.662 1.00 0.00 ? ? ? ? ? 119 LYS A CA 7 ATOM 15572 C C . LYS A 1 119 ? 13.303 -14.174 12.001 1.00 0.00 ? ? ? ? ? 119 LYS A C 7 ATOM 15573 O O . LYS A 1 119 ? 14.512 -13.992 12.131 1.00 0.00 ? ? ? ? ? 119 LYS A O 7 ATOM 15574 C CB . LYS A 1 119 ? 12.084 -13.503 14.152 1.00 0.00 ? ? ? ? ? 119 LYS A CB 7 ATOM 15575 C CG . LYS A 1 119 ? 11.591 -14.933 14.380 1.00 0.00 ? ? ? ? ? 119 LYS A CG 7 ATOM 15576 C CD . LYS A 1 119 ? 12.766 -15.905 14.505 1.00 0.00 ? ? ? ? ? 119 LYS A CD 7 ATOM 15577 C CE . LYS A 1 119 ? 13.330 -15.904 15.927 1.00 0.00 ? ? ? ? ? 119 LYS A CE 7 ATOM 15578 N NZ . LYS A 1 119 ? 12.789 -17.043 16.701 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 7 ATOM 15579 H H . LYS A 1 119 ? 10.357 -13.910 12.341 1.00 0.00 ? ? ? ? ? 119 LYS A H 7 ATOM 15580 H HA . LYS A 1 119 ? 12.674 -12.209 12.572 1.00 0.00 ? ? ? ? ? 119 LYS A HA 7 ATOM 15581 H HB2 . LYS A 1 119 ? 13.017 -13.345 14.693 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 7 ATOM 15582 H HB3 . LYS A 1 119 ? 11.360 -12.795 14.555 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 7 ATOM 15583 H HG2 . LYS A 1 119 ? 10.985 -14.972 15.286 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 7 ATOM 15584 H HG3 . LYS A 1 119 ? 10.949 -15.237 13.554 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 7 ATOM 15585 H HD2 . LYS A 1 119 ? 12.440 -16.911 14.240 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 7 ATOM 15586 H HD3 . LYS A 1 119 ? 13.549 -15.627 13.799 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 7 ATOM 15587 H HE2 . LYS A 1 119 ? 14.418 -15.964 15.893 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 7 ATOM 15588 H HE3 . LYS A 1 119 ? 13.079 -14.967 16.424 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 7 ATOM 15589 H HZ1 . LYS A 1 119 ? 13.387 -17.232 17.479 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 7 ATOM 15590 H HZ2 . LYS A 1 119 ? 11.873 -16.816 17.031 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 7 ATOM 15591 H HZ3 . LYS A 1 119 ? 12.740 -17.851 16.114 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 7 ATOM 15592 N N . GLU A 1 120 ? 12.765 -15.165 11.305 1.00 0.00 ? ? ? ? ? 120 GLU A N 7 ATOM 15593 C CA . GLU A 1 120 ? 13.599 -16.140 10.623 1.00 0.00 ? ? ? ? ? 120 GLU A CA 7 ATOM 15594 C C . GLU A 1 120 ? 13.862 -15.698 9.182 1.00 0.00 ? ? ? ? ? 120 GLU A C 7 ATOM 15595 O O . GLU A 1 120 ? 14.980 -15.824 8.685 1.00 0.00 ? ? ? ? ? 120 GLU A O 7 ATOM 15596 C CB . GLU A 1 120 ? 12.961 -17.530 10.662 1.00 0.00 ? ? ? ? ? 120 GLU A CB 7 ATOM 15597 C CG . GLU A 1 120 ? 13.154 -18.183 12.032 1.00 0.00 ? ? ? ? ? 120 GLU A CG 7 ATOM 15598 C CD . GLU A 1 120 ? 13.572 -19.648 11.888 1.00 0.00 ? ? ? ? ? 120 GLU A CD 7 ATOM 15599 O OE1 . GLU A 1 120 ? 14.777 -19.916 12.080 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 7 ATOM 15600 O OE2 . GLU A 1 120 ? 12.676 -20.467 11.587 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 7 ATOM 15601 H H . GLU A 1 120 ? 11.780 -15.307 11.203 1.00 0.00 ? ? ? ? ? 120 GLU A H 7 ATOM 15602 H HA . GLU A 1 120 ? 14.535 -16.161 11.181 1.00 0.00 ? ? ? ? ? 120 GLU A HA 7 ATOM 15603 H HB2 . GLU A 1 120 ? 11.897 -17.453 10.439 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 7 ATOM 15604 H HB3 . GLU A 1 120 ? 13.404 -18.160 9.890 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 7 ATOM 15605 H HG2 . GLU A 1 120 ? 13.913 -17.639 12.595 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 7 ATOM 15606 H HG3 . GLU A 1 120 ? 12.227 -18.121 12.603 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 7 ATOM 15607 N N . VAL A 1 121 ? 12.814 -15.190 8.552 1.00 0.00 ? ? ? ? ? 121 VAL A N 7 ATOM 15608 C CA . VAL A 1 121 ? 12.917 -14.728 7.178 1.00 0.00 ? ? ? ? ? 121 VAL A CA 7 ATOM 15609 C C . VAL A 1 121 ? 13.780 -13.466 7.132 1.00 0.00 ? ? ? ? ? 121 VAL A C 7 ATOM 15610 O O . VAL A 1 121 ? 13.442 -12.456 7.748 1.00 0.00 ? ? ? ? ? 121 VAL A O 7 ATOM 15611 C CB . VAL A 1 121 ? 11.521 -14.520 6.589 1.00 0.00 ? ? ? ? ? 121 VAL A CB 7 ATOM 15612 C CG1 . VAL A 1 121 ? 10.846 -13.290 7.199 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 7 ATOM 15613 C CG2 . VAL A 1 121 ? 11.579 -14.414 5.064 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 7 ATOM 15614 H H . VAL A 1 121 ? 11.908 -15.091 8.963 1.00 0.00 ? ? ? ? ? 121 VAL A H 7 ATOM 15615 H HA . VAL A 1 121 ? 13.412 -15.512 6.604 1.00 0.00 ? ? ? ? ? 121 VAL A HA 7 ATOM 15616 H HB . VAL A 1 121 ? 10.917 -15.393 6.840 1.00 0.00 ? ? ? ? ? 121 VAL A HB 7 ATOM 15617 H HG11 . VAL A 1 121 ? 11.221 -13.134 8.210 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 7 ATOM 15618 H HG12 . VAL A 1 121 ? 11.069 -12.414 6.590 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 7 ATOM 15619 H HG13 . VAL A 1 121 ? 9.768 -13.445 7.231 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 7 ATOM 15620 H HG21 . VAL A 1 121 ? 12.600 -14.592 4.726 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 7 ATOM 15621 H HG22 . VAL A 1 121 ? 10.916 -15.157 4.622 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 7 ATOM 15622 H HG23 . VAL A 1 121 ? 11.264 -13.417 4.756 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 7 ATOM 15623 N N . PRO A 1 122 ? 14.906 -13.566 6.377 1.00 0.00 ? ? ? ? ? 122 PRO A N 7 ATOM 15624 C CA . PRO A 1 122 ? 15.820 -12.444 6.243 1.00 0.00 ? ? ? ? ? 122 PRO A CA 7 ATOM 15625 C C . PRO A 1 122 ? 15.246 -11.378 5.307 1.00 0.00 ? ? ? ? ? 122 PRO A C 7 ATOM 15626 O O . PRO A 1 122 ? 14.239 -11.610 4.640 1.00 0.00 ? ? ? ? ? 122 PRO A O 7 ATOM 15627 C CB . PRO A 1 122 ? 17.115 -13.050 5.728 1.00 0.00 ? ? ? ? ? 122 PRO A CB 7 ATOM 15628 C CG . PRO A 1 122 ? 16.741 -14.407 5.154 1.00 0.00 ? ? ? ? ? 122 PRO A CG 7 ATOM 15629 C CD . PRO A 1 122 ? 15.339 -14.746 5.633 1.00 0.00 ? ? ? ? ? 122 PRO A CD 7 ATOM 15630 H HA . PRO A 1 122 ? 15.947 -11.992 7.126 1.00 0.00 ? ? ? ? ? 122 PRO A HA 7 ATOM 15631 H HB2 . PRO A 1 122 ? 17.569 -12.415 4.967 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 7 ATOM 15632 H HB3 . PRO A 1 122 ? 17.844 -13.154 6.532 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 7 ATOM 15633 H HG2 . PRO A 1 122 ? 16.777 -14.383 4.065 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 7 ATOM 15634 H HG3 . PRO A 1 122 ? 17.450 -15.168 5.479 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 7 ATOM 15635 H HD2 . PRO A 1 122 ? 14.673 -14.952 4.796 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 7 ATOM 15636 H HD3 . PRO A 1 122 ? 15.340 -15.634 6.265 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 7 ATOM 15637 N N . ARG A 1 123 ? 15.911 -10.233 5.287 1.00 0.00 ? ? ? ? ? 123 ARG A N 7 ATOM 15638 C CA . ARG A 1 123 ? 15.480 -9.131 4.445 1.00 0.00 ? ? ? ? ? 123 ARG A CA 7 ATOM 15639 C C . ARG A 1 123 ? 15.889 -9.382 2.992 1.00 0.00 ? ? ? ? ? 123 ARG A C 7 ATOM 15640 O O . ARG A 1 123 ? 15.627 -8.557 2.118 1.00 0.00 ? ? ? ? ? 123 ARG A O 7 ATOM 15641 C CB . ARG A 1 123 ? 16.085 -7.807 4.916 1.00 0.00 ? ? ? ? ? 123 ARG A CB 7 ATOM 15642 C CG . ARG A 1 123 ? 17.569 -7.971 5.252 1.00 0.00 ? ? ? ? ? 123 ARG A CG 7 ATOM 15643 C CD . ARG A 1 123 ? 17.777 -8.114 6.761 1.00 0.00 ? ? ? ? ? 123 ARG A CD 7 ATOM 15644 N NE . ARG A 1 123 ? 18.385 -6.880 7.307 1.00 0.00 ? ? ? ? ? 123 ARG A NE 7 ATOM 15645 C CZ . ARG A 1 123 ? 18.869 -6.769 8.551 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 7 ATOM 15646 N NH1 . ARG A 1 123 ? 18.820 -7.816 9.385 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 7 ATOM 15647 N NH2 . ARG A 1 123 ? 19.403 -5.610 8.961 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 7 ATOM 15648 H H . ARG A 1 123 ? 16.730 -10.052 5.833 1.00 0.00 ? ? ? ? ? 123 ARG A H 7 ATOM 15649 H HA . ARG A 1 123 ? 14.395 -9.109 4.548 1.00 0.00 ? ? ? ? ? 123 ARG A HA 7 ATOM 15650 H HB2 . ARG A 1 123 ? 15.965 -7.051 4.140 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 7 ATOM 15651 H HB3 . ARG A 1 123 ? 15.547 -7.450 5.794 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 7 ATOM 15652 H HG2 . ARG A 1 123 ? 17.966 -8.848 4.741 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 7 ATOM 15653 H HG3 . ARG A 1 123 ? 18.126 -7.109 4.884 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 7 ATOM 15654 H HD2 . ARG A 1 123 ? 16.823 -8.308 7.251 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 7 ATOM 15655 H HD3 . ARG A 1 123 ? 18.421 -8.969 6.968 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 7 ATOM 15656 H HE . ARG A 1 123 ? 18.436 -6.079 6.710 1.00 0.00 ? ? ? ? ? 123 ARG A HE 7 ATOM 15657 H HH11 . ARG A 1 123 ? 18.422 -8.681 9.080 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 7 ATOM 15658 H HH12 . ARG A 1 123 ? 19.182 -7.733 10.314 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 7 ATOM 15659 H HH21 . ARG A 1 123 ? 19.439 -4.828 8.339 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 7 ATOM 15660 H HH22 . ARG A 1 123 ? 19.764 -5.527 9.890 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 7 ATOM 15661 N N . ASN A 1 124 ? 16.525 -10.524 2.779 1.00 0.00 ? ? ? ? ? 124 ASN A N 7 ATOM 15662 C CA . ASN A 1 124 ? 16.973 -10.895 1.447 1.00 0.00 ? ? ? ? ? 124 ASN A CA 7 ATOM 15663 C C . ASN A 1 124 ? 15.987 -11.894 0.841 1.00 0.00 ? ? ? ? ? 124 ASN A C 7 ATOM 15664 O O . ASN A 1 124 ? 16.018 -12.152 -0.361 1.00 0.00 ? ? ? ? ? 124 ASN A O 7 ATOM 15665 C CB . ASN A 1 124 ? 18.351 -11.559 1.494 1.00 0.00 ? ? ? ? ? 124 ASN A CB 7 ATOM 15666 C CG . ASN A 1 124 ? 19.336 -10.847 0.565 1.00 0.00 ? ? ? ? ? 124 ASN A CG 7 ATOM 15667 O OD1 . ASN A 1 124 ? 18.965 -10.230 -0.420 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 7 ATOM 15668 N ND2 . ASN A 1 124 ? 20.608 -10.965 0.933 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 7 ATOM 15669 H H . ASN A 1 124 ? 16.735 -11.190 3.495 1.00 0.00 ? ? ? ? ? 124 ASN A H 7 ATOM 15670 H HA . ASN A 1 124 ? 17.016 -9.959 0.889 1.00 0.00 ? ? ? ? ? 124 ASN A HA 7 ATOM 15671 H HB2 . ASN A 1 124 ? 18.732 -11.543 2.515 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 7 ATOM 15672 H HB3 . ASN A 1 124 ? 18.263 -12.606 1.203 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 7 ATOM 15673 H HD21 . ASN A 1 124 ? 20.845 -11.486 1.753 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 7 ATOM 15674 H HD22 . ASN A 1 124 ? 21.328 -10.534 0.389 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 7 ATOM 15675 N N . LYS A 1 125 ? 15.133 -12.430 1.701 1.00 0.00 ? ? ? ? ? 125 LYS A N 7 ATOM 15676 C CA . LYS A 1 125 ? 14.139 -13.396 1.266 1.00 0.00 ? ? ? ? ? 125 LYS A CA 7 ATOM 15677 C C . LYS A 1 125 ? 12.769 -12.717 1.200 1.00 0.00 ? ? ? ? ? 125 LYS A C 7 ATOM 15678 O O . LYS A 1 125 ? 11.903 -13.132 0.432 1.00 0.00 ? ? ? ? ? 125 LYS A O 7 ATOM 15679 C CB . LYS A 1 125 ? 14.169 -14.636 2.161 1.00 0.00 ? ? ? ? ? 125 LYS A CB 7 ATOM 15680 C CG . LYS A 1 125 ? 15.576 -15.232 2.226 1.00 0.00 ? ? ? ? ? 125 LYS A CG 7 ATOM 15681 C CD . LYS A 1 125 ? 15.798 -16.241 1.098 1.00 0.00 ? ? ? ? ? 125 LYS A CD 7 ATOM 15682 C CE . LYS A 1 125 ? 16.823 -17.301 1.504 1.00 0.00 ? ? ? ? ? 125 LYS A CE 7 ATOM 15683 N NZ . LYS A 1 125 ? 17.174 -18.154 0.346 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 7 ATOM 15684 H H . LYS A 1 125 ? 15.114 -12.215 2.678 1.00 0.00 ? ? ? ? ? 125 LYS A H 7 ATOM 15685 H HA . LYS A 1 125 ? 14.414 -13.717 0.261 1.00 0.00 ? ? ? ? ? 125 LYS A HA 7 ATOM 15686 H HB2 . LYS A 1 125 ? 13.834 -14.374 3.164 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 7 ATOM 15687 H HB3 . LYS A 1 125 ? 13.472 -15.382 1.778 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 7 ATOM 15688 H HG2 . LYS A 1 125 ? 16.316 -14.434 2.156 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 7 ATOM 15689 H HG3 . LYS A 1 125 ? 15.724 -15.720 3.190 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 7 ATOM 15690 H HD2 . LYS A 1 125 ? 14.853 -16.722 0.844 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 7 ATOM 15691 H HD3 . LYS A 1 125 ? 16.141 -15.722 0.203 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 7 ATOM 15692 H HE2 . LYS A 1 125 ? 17.720 -16.819 1.892 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 7 ATOM 15693 H HE3 . LYS A 1 125 ? 16.420 -17.917 2.308 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 7 ATOM 15694 H HZ1 . LYS A 1 125 ? 18.072 -18.567 0.496 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 7 ATOM 15695 H HZ2 . LYS A 1 125 ? 16.488 -18.875 0.244 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 7 ATOM 15696 H HZ3 . LYS A 1 125 ? 17.197 -17.596 -0.484 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 7 ATOM 15697 N N . VAL A 1 126 ? 12.616 -11.686 2.017 1.00 0.00 ? ? ? ? ? 126 VAL A N 7 ATOM 15698 C CA . VAL A 1 126 ? 11.367 -10.945 2.062 1.00 0.00 ? ? ? ? ? 126 VAL A CA 7 ATOM 15699 C C . VAL A 1 126 ? 11.473 -9.718 1.154 1.00 0.00 ? ? ? ? ? 126 VAL A C 7 ATOM 15700 O O . VAL A 1 126 ? 12.513 -9.064 1.108 1.00 0.00 ? ? ? ? ? 126 VAL A O 7 ATOM 15701 C CB . VAL A 1 126 ? 11.021 -10.590 3.509 1.00 0.00 ? ? ? ? ? 126 VAL A CB 7 ATOM 15702 C CG1 . VAL A 1 126 ? 12.073 -9.656 4.111 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 7 ATOM 15703 C CG2 . VAL A 1 126 ? 9.623 -9.974 3.603 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 7 ATOM 15704 H H . VAL A 1 126 ? 13.326 -11.355 2.639 1.00 0.00 ? ? ? ? ? 126 VAL A H 7 ATOM 15705 H HA . VAL A 1 126 ? 10.583 -11.599 1.678 1.00 0.00 ? ? ? ? ? 126 VAL A HA 7 ATOM 15706 H HB . VAL A 1 126 ? 11.020 -11.512 4.090 1.00 0.00 ? ? ? ? ? 126 VAL A HB 7 ATOM 15707 H HG11 . VAL A 1 126 ? 12.602 -10.173 4.912 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 7 ATOM 15708 H HG12 . VAL A 1 126 ? 12.782 -9.362 3.337 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 7 ATOM 15709 H HG13 . VAL A 1 126 ? 11.584 -8.769 4.513 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 7 ATOM 15710 H HG21 . VAL A 1 126 ? 9.144 -10.009 2.625 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 7 ATOM 15711 H HG22 . VAL A 1 126 ? 9.026 -10.538 4.320 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 7 ATOM 15712 H HG23 . VAL A 1 126 ? 9.704 -8.938 3.933 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 7 ATOM 15713 N N . MET A 1 127 ? 10.382 -9.444 0.453 1.00 0.00 ? ? ? ? ? 127 MET A N 7 ATOM 15714 C CA . MET A 1 127 ? 10.340 -8.307 -0.451 1.00 0.00 ? ? ? ? ? 127 MET A CA 7 ATOM 15715 C C . MET A 1 127 ? 10.054 -7.011 0.311 1.00 0.00 ? ? ? ? ? 127 MET A C 7 ATOM 15716 O O . MET A 1 127 ? 9.477 -7.040 1.397 1.00 0.00 ? ? ? ? ? 127 MET A O 7 ATOM 15717 C CB . MET A 1 127 ? 9.251 -8.532 -1.502 1.00 0.00 ? ? ? ? ? 127 MET A CB 7 ATOM 15718 C CG . MET A 1 127 ? 9.136 -7.326 -2.437 1.00 0.00 ? ? ? ? ? 127 MET A CG 7 ATOM 15719 S SD . MET A 1 127 ? 7.855 -7.613 -3.648 1.00 0.00 ? ? ? ? ? 127 MET A SD 7 ATOM 15720 C CE . MET A 1 127 ? 6.412 -7.515 -2.602 1.00 0.00 ? ? ? ? ? 127 MET A CE 7 ATOM 15721 H H . MET A 1 127 ? 9.540 -9.982 0.496 1.00 0.00 ? ? ? ? ? 127 MET A H 7 ATOM 15722 H HA . MET A 1 127 ? 11.329 -8.259 -0.907 1.00 0.00 ? ? ? ? ? 127 MET A HA 7 ATOM 15723 H HB2 . MET A 1 127 ? 9.480 -9.426 -2.083 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 7 ATOM 15724 H HB3 . MET A 1 127 ? 8.295 -8.708 -1.010 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 7 ATOM 15725 H HG2 . MET A 1 127 ? 8.909 -6.429 -1.861 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 7 ATOM 15726 H HG3 . MET A 1 127 ? 10.088 -7.151 -2.938 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 7 ATOM 15727 H HE1 . MET A 1 127 ? 6.691 -7.093 -1.636 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 7 ATOM 15728 H HE2 . MET A 1 127 ? 5.664 -6.878 -3.074 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 7 ATOM 15729 H HE3 . MET A 1 127 ? 6.000 -8.514 -2.456 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 7 ATOM 15730 N N . GLU A 1 128 ? 10.472 -5.906 -0.289 1.00 0.00 ? ? ? ? ? 128 GLU A N 7 ATOM 15731 C CA . GLU A 1 128 ? 10.269 -4.602 0.319 1.00 0.00 ? ? ? ? ? 128 GLU A CA 7 ATOM 15732 C C . GLU A 1 128 ? 9.938 -3.562 -0.753 1.00 0.00 ? ? ? ? ? 128 GLU A C 7 ATOM 15733 O O . GLU A 1 128 ? 10.777 -3.245 -1.595 1.00 0.00 ? ? ? ? ? 128 GLU A O 7 ATOM 15734 C CB . GLU A 1 128 ? 11.493 -4.180 1.134 1.00 0.00 ? ? ? ? ? 128 GLU A CB 7 ATOM 15735 C CG . GLU A 1 128 ? 11.750 -5.157 2.283 1.00 0.00 ? ? ? ? ? 128 GLU A CG 7 ATOM 15736 C CD . GLU A 1 128 ? 13.032 -4.792 3.036 1.00 0.00 ? ? ? ? ? 128 GLU A CD 7 ATOM 15737 O OE1 . GLU A 1 128 ? 12.941 -3.908 3.915 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 7 ATOM 15738 O OE2 . GLU A 1 128 ? 14.072 -5.406 2.715 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 7 ATOM 15739 H H . GLU A 1 128 ? 10.941 -5.892 -1.172 1.00 0.00 ? ? ? ? ? 128 GLU A H 7 ATOM 15740 H HA . GLU A 1 128 ? 9.418 -4.725 0.990 1.00 0.00 ? ? ? ? ? 128 GLU A HA 7 ATOM 15741 H HB2 . GLU A 1 128 ? 12.368 -4.137 0.486 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 7 ATOM 15742 H HB3 . GLU A 1 128 ? 11.341 -3.177 1.532 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 7 ATOM 15743 H HG2 . GLU A 1 128 ? 10.905 -5.146 2.971 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 7 ATOM 15744 H HG3 . GLU A 1 128 ? 11.830 -6.171 1.892 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 7 ATOM 15745 N N . HIS A 1 129 ? 8.714 -3.060 -0.688 1.00 0.00 ? ? ? ? ? 129 HIS A N 7 ATOM 15746 C CA . HIS A 1 129 ? 8.262 -2.062 -1.642 1.00 0.00 ? ? ? ? ? 129 HIS A CA 7 ATOM 15747 C C . HIS A 1 129 ? 7.872 -0.782 -0.901 1.00 0.00 ? ? ? ? ? 129 HIS A C 7 ATOM 15748 O O . HIS A 1 129 ? 7.065 -0.819 0.027 1.00 0.00 ? ? ? ? ? 129 HIS A O 7 ATOM 15749 C CB . HIS A 1 129 ? 7.130 -2.614 -2.510 1.00 0.00 ? ? ? ? ? 129 HIS A CB 7 ATOM 15750 C CG . HIS A 1 129 ? 6.610 -1.636 -3.537 1.00 0.00 ? ? ? ? ? 129 HIS A CG 7 ATOM 15751 N ND1 . HIS A 1 129 ? 7.289 -1.348 -4.708 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 7 ATOM 15752 C CD2 . HIS A 1 129 ? 5.472 -0.885 -3.556 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 7 ATOM 15753 C CE1 . HIS A 1 129 ? 6.582 -0.461 -5.393 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 7 ATOM 15754 N NE2 . HIS A 1 129 ? 5.457 -0.175 -4.678 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 7 ATOM 15755 H H . HIS A 1 129 ? 8.038 -3.323 0.000 1.00 0.00 ? ? ? ? ? 129 HIS A H 7 ATOM 15756 H HA . HIS A 1 129 ? 9.108 -1.849 -2.296 1.00 0.00 ? ? ? ? ? 129 HIS A HA 7 ATOM 15757 H HB2 . HIS A 1 129 ? 7.481 -3.510 -3.022 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 7 ATOM 15758 H HB3 . HIS A 1 129 ? 6.306 -2.918 -1.864 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 7 ATOM 15759 H HD1 . HIS A 1 129 ? 8.164 -1.742 -4.989 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 7 ATOM 15760 H HD2 . HIS A 1 129 ? 4.705 -0.870 -2.782 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 7 ATOM 15761 H HE1 . HIS A 1 129 ? 6.853 -0.035 -6.360 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 7 ATOM 15762 N N . ARG A 1 130 ? 8.462 0.321 -1.338 1.00 0.00 ? ? ? ? ? 130 ARG A N 7 ATOM 15763 C CA . ARG A 1 130 ? 8.186 1.610 -0.728 1.00 0.00 ? ? ? ? ? 130 ARG A CA 7 ATOM 15764 C C . ARG A 1 130 ? 7.152 2.378 -1.555 1.00 0.00 ? ? ? ? ? 130 ARG A C 7 ATOM 15765 O O . ARG A 1 130 ? 7.339 2.583 -2.753 1.00 0.00 ? ? ? ? ? 130 ARG A O 7 ATOM 15766 C CB . ARG A 1 130 ? 9.460 2.448 -0.611 1.00 0.00 ? ? ? ? ? 130 ARG A CB 7 ATOM 15767 C CG . ARG A 1 130 ? 10.015 2.406 0.814 1.00 0.00 ? ? ? ? ? 130 ARG A CG 7 ATOM 15768 C CD . ARG A 1 130 ? 11.383 1.721 0.850 1.00 0.00 ? ? ? ? ? 130 ARG A CD 7 ATOM 15769 N NE . ARG A 1 130 ? 12.434 2.709 1.181 1.00 0.00 ? ? ? ? ? 130 ARG A NE 7 ATOM 15770 C CZ . ARG A 1 130 ? 13.748 2.475 1.062 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 7 ATOM 15771 N NH1 . ARG A 1 130 ? 14.180 1.286 0.619 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 7 ATOM 15772 N NH2 . ARG A 1 130 ? 14.631 3.430 1.386 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 7 ATOM 15773 H H . ARG A 1 130 ? 9.116 0.342 -2.094 1.00 0.00 ? ? ? ? ? 130 ARG A H 7 ATOM 15774 H HA . ARG A 1 130 ? 7.797 1.372 0.262 1.00 0.00 ? ? ? ? ? 130 ARG A HA 7 ATOM 15775 H HB2 . ARG A 1 130 ? 10.210 2.075 -1.308 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 7 ATOM 15776 H HB3 . ARG A 1 130 ? 9.248 3.480 -0.892 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 7 ATOM 15777 H HG2 . ARG A 1 130 ? 10.101 3.420 1.205 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 7 ATOM 15778 H HG3 . ARG A 1 130 ? 9.320 1.873 1.463 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 7 ATOM 15779 H HD2 . ARG A 1 130 ? 11.378 0.921 1.590 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 7 ATOM 15780 H HD3 . ARG A 1 130 ? 11.594 1.262 -0.115 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 7 ATOM 15781 H HE . ARG A 1 130 ? 12.146 3.606 1.515 1.00 0.00 ? ? ? ? ? 130 ARG A HE 7 ATOM 15782 H HH11 . ARG A 1 130 ? 13.521 0.573 0.378 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 7 ATOM 15783 H HH12 . ARG A 1 130 ? 15.161 1.112 0.530 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 7 ATOM 15784 H HH21 . ARG A 1 130 ? 14.309 4.317 1.716 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 7 ATOM 15785 H HH22 . ARG A 1 130 ? 15.611 3.256 1.297 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 7 ATOM 15786 N N . LEU A 1 131 ? 6.085 2.782 -0.881 1.00 0.00 ? ? ? ? ? 131 LEU A N 7 ATOM 15787 C CA . LEU A 1 131 ? 5.022 3.523 -1.539 1.00 0.00 ? ? ? ? ? 131 LEU A CA 7 ATOM 15788 C C . LEU A 1 131 ? 5.191 5.016 -1.248 1.00 0.00 ? ? ? ? ? 131 LEU A C 7 ATOM 15789 O O . LEU A 1 131 ? 5.610 5.395 -0.155 1.00 0.00 ? ? ? ? ? 131 LEU A O 7 ATOM 15790 C CB . LEU A 1 131 ? 3.654 2.970 -1.135 1.00 0.00 ? ? ? ? ? 131 LEU A CB 7 ATOM 15791 C CG . LEU A 1 131 ? 2.911 2.169 -2.206 1.00 0.00 ? ? ? ? ? 131 LEU A CG 7 ATOM 15792 C CD1 . LEU A 1 131 ? 2.087 1.044 -1.577 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 7 ATOM 15793 C CD2 . LEU A 1 131 ? 2.055 3.087 -3.081 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 7 ATOM 15794 H H . LEU A 1 131 ? 5.941 2.611 0.093 1.00 0.00 ? ? ? ? ? 131 LEU A H 7 ATOM 15795 H HA . LEU A 1 131 ? 5.129 3.366 -2.612 1.00 0.00 ? ? ? ? ? 131 LEU A HA 7 ATOM 15796 H HB2 . LEU A 1 131 ? 3.786 2.333 -0.260 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 7 ATOM 15797 H HB3 . LEU A 1 131 ? 3.022 3.804 -0.829 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 7 ATOM 15798 H HG . LEU A 1 131 ? 3.650 1.702 -2.857 1.00 0.00 ? ? ? ? ? 131 LEU A HG 7 ATOM 15799 H HD11 . LEU A 1 131 ? 1.860 1.295 -0.541 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 7 ATOM 15800 H HD12 . LEU A 1 131 ? 1.157 0.920 -2.133 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 7 ATOM 15801 H HD13 . LEU A 1 131 ? 2.656 0.115 -1.610 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 7 ATOM 15802 H HD21 . LEU A 1 131 ? 1.014 2.764 -3.037 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 7 ATOM 15803 H HD22 . LEU A 1 131 ? 2.133 4.112 -2.718 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 7 ATOM 15804 H HD23 . LEU A 1 131 ? 2.406 3.039 -4.112 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 7 ATOM 15805 N N . ARG A 1 132 ? 4.858 5.822 -2.245 1.00 0.00 ? ? ? ? ? 132 ARG A N 7 ATOM 15806 C CA . ARG A 1 132 ? 4.969 7.264 -2.111 1.00 0.00 ? ? ? ? ? 132 ARG A CA 7 ATOM 15807 C C . ARG A 1 132 ? 3.584 7.912 -2.185 1.00 0.00 ? ? ? ? ? 132 ARG A C 7 ATOM 15808 O O . ARG A 1 132 ? 2.663 7.349 -2.776 1.00 0.00 ? ? ? ? ? 132 ARG A O 7 ATOM 15809 C CB . ARG A 1 132 ? 5.859 7.853 -3.206 1.00 0.00 ? ? ? ? ? 132 ARG A CB 7 ATOM 15810 C CG . ARG A 1 132 ? 5.347 7.469 -4.596 1.00 0.00 ? ? ? ? ? 132 ARG A CG 7 ATOM 15811 C CD . ARG A 1 132 ? 6.158 8.163 -5.691 1.00 0.00 ? ? ? ? ? 132 ARG A CD 7 ATOM 15812 N NE . ARG A 1 132 ? 7.361 7.364 -6.013 1.00 0.00 ? ? ? ? ? 132 ARG A NE 7 ATOM 15813 C CZ . ARG A 1 132 ? 8.108 7.539 -7.112 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 7 ATOM 15814 N NH1 . ARG A 1 132 ? 7.780 8.487 -8.000 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 7 ATOM 15815 N NH2 . ARG A 1 132 ? 9.183 6.767 -7.322 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 7 ATOM 15816 H H . ARG A 1 132 ? 4.519 5.505 -3.131 1.00 0.00 ? ? ? ? ? 132 ARG A H 7 ATOM 15817 H HA . ARG A 1 132 ? 5.422 7.419 -1.131 1.00 0.00 ? ? ? ? ? 132 ARG A HA 7 ATOM 15818 H HB2 . ARG A 1 132 ? 5.887 8.939 -3.113 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 7 ATOM 15819 H HB3 . ARG A 1 132 ? 6.881 7.496 -3.080 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 7 ATOM 15820 H HG2 . ARG A 1 132 ? 5.407 6.388 -4.723 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 7 ATOM 15821 H HG3 . ARG A 1 132 ? 4.296 7.743 -4.688 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 7 ATOM 15822 H HD2 . ARG A 1 132 ? 5.546 8.290 -6.584 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 7 ATOM 15823 H HD3 . ARG A 1 132 ? 6.451 9.160 -5.362 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 7 ATOM 15824 H HE . ARG A 1 132 ? 7.634 6.648 -5.370 1.00 0.00 ? ? ? ? ? 132 ARG A HE 7 ATOM 15825 H HH11 . ARG A 1 132 ? 6.978 9.063 -7.844 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 7 ATOM 15826 H HH12 . ARG A 1 132 ? 8.338 8.618 -8.820 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 7 ATOM 15827 H HH21 . ARG A 1 132 ? 9.428 6.060 -6.658 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 7 ATOM 15828 H HH22 . ARG A 1 132 ? 9.741 6.898 -8.141 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 7 ATOM 15829 N N . CYS A 1 133 ? 3.481 9.085 -1.578 1.00 0.00 ? ? ? ? ? 133 CYS A N 7 ATOM 15830 C CA . CYS A 1 133 ? 2.225 9.815 -1.568 1.00 0.00 ? ? ? ? ? 133 CYS A CA 7 ATOM 15831 C C . CYS A 1 133 ? 2.210 10.761 -2.770 1.00 0.00 ? ? ? ? ? 133 CYS A C 7 ATOM 15832 O O . CYS A 1 133 ? 3.246 11.306 -3.149 1.00 0.00 ? ? ? ? ? 133 CYS A O 7 ATOM 15833 C CB . CYS A 1 133 ? 2.015 10.562 -0.250 1.00 0.00 ? ? ? ? ? 133 CYS A CB 7 ATOM 15834 S SG . CYS A 1 133 ? 0.227 10.711 0.107 1.00 0.00 ? ? ? ? ? 133 CYS A SG 7 ATOM 15835 H H . CYS A 1 133 ? 4.235 9.535 -1.100 1.00 0.00 ? ? ? ? ? 133 CYS A H 7 ATOM 15836 H HA . CYS A 1 133 ? 1.431 9.072 -1.651 1.00 0.00 ? ? ? ? ? 133 CYS A HA 7 ATOM 15837 H HB2 . CYS A 1 133 ? 2.514 10.032 0.561 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 7 ATOM 15838 H HB3 . CYS A 1 133 ? 2.467 11.553 -0.309 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 7 ATOM 15839 H HG . CYS A 1 133 ? -0.187 10.372 -1.110 1.00 0.00 ? ? ? ? ? 133 CYS A HG 7 ATOM 15840 N N . HIS A 1 134 ? 1.024 10.928 -3.337 1.00 0.00 ? ? ? ? ? 134 HIS A N 7 ATOM 15841 C CA . HIS A 1 134 ? 0.861 11.800 -4.488 1.00 0.00 ? ? ? ? ? 134 HIS A CA 7 ATOM 15842 C C . HIS A 1 134 ? -0.070 12.959 -4.126 1.00 0.00 ? ? ? ? ? 134 HIS A C 7 ATOM 15843 O O . HIS A 1 134 ? -1.211 13.010 -4.584 1.00 0.00 ? ? ? ? ? 134 HIS A O 7 ATOM 15844 C CB . HIS A 1 134 ? 0.376 11.008 -5.704 1.00 0.00 ? ? ? ? ? 134 HIS A CB 7 ATOM 15845 C CG . HIS A 1 134 ? 1.422 10.832 -6.779 1.00 0.00 ? ? ? ? ? 134 HIS A CG 7 ATOM 15846 N ND1 . HIS A 1 134 ? 2.755 10.589 -6.495 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 7 ATOM 15847 C CD2 . HIS A 1 134 ? 1.318 10.865 -8.139 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 7 ATOM 15848 C CE1 . HIS A 1 134 ? 3.413 10.483 -7.640 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 7 ATOM 15849 N NE2 . HIS A 1 134 ? 2.521 10.655 -8.657 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 7 ATOM 15850 H H . HIS A 1 134 ? 0.186 10.481 -3.023 1.00 0.00 ? ? ? ? ? 134 HIS A H 7 ATOM 15851 H HA . HIS A 1 134 ? 1.848 12.197 -4.722 1.00 0.00 ? ? ? ? ? 134 HIS A HA 7 ATOM 15852 H HB2 . HIS A 1 134 ? 0.039 10.025 -5.375 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 7 ATOM 15853 H HB3 . HIS A 1 134 ? -0.489 11.514 -6.133 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 7 ATOM 15854 H HD1 . HIS A 1 134 ? 3.153 10.507 -5.582 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 7 ATOM 15855 H HD2 . HIS A 1 134 ? 0.401 11.035 -8.703 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 7 ATOM 15856 H HE1 . HIS A 1 134 ? 4.481 10.292 -7.750 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 7 ATOM 15857 N N . THR A 1 135 ? 0.452 13.861 -3.308 1.00 0.00 ? ? ? ? ? 135 THR A N 7 ATOM 15858 C CA . THR A 1 135 ? -0.318 15.016 -2.879 1.00 0.00 ? ? ? ? ? 135 THR A CA 7 ATOM 15859 C C . THR A 1 135 ? 0.141 16.270 -3.626 1.00 0.00 ? ? ? ? ? 135 THR A C 7 ATOM 15860 O O . THR A 1 135 ? 0.707 16.176 -4.714 1.00 0.00 ? ? ? ? ? 135 THR A O 7 ATOM 15861 C CB . THR A 1 135 ? -0.189 15.133 -1.359 1.00 0.00 ? ? ? ? ? 135 THR A CB 7 ATOM 15862 O OG1 . THR A 1 135 ? 1.077 15.760 -1.166 1.00 0.00 ? ? ? ? ? 135 THR A OG1 7 ATOM 15863 C CG2 . THR A 1 135 ? -0.038 13.772 -0.678 1.00 0.00 ? ? ? ? ? 135 THR A CG2 7 ATOM 15864 H H . THR A 1 135 ? 1.380 13.812 -2.940 1.00 0.00 ? ? ? ? ? 135 THR A H 7 ATOM 15865 H HA . THR A 1 135 ? -1.362 14.851 -3.144 1.00 0.00 ? ? ? ? ? 135 THR A HA 7 ATOM 15866 H HB . THR A 1 135 ? -1.027 15.689 -0.939 1.00 0.00 ? ? ? ? ? 135 THR A HB 7 ATOM 15867 H HG1 . THR A 1 135 ? 0.948 16.721 -0.922 1.00 0.00 ? ? ? ? ? 135 THR A HG1 7 ATOM 15868 H HG21 . THR A 1 135 ? -0.606 13.766 0.252 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 7 ATOM 15869 H HG22 . THR A 1 135 ? -0.415 12.991 -1.339 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 7 ATOM 15870 H HG23 . THR A 1 135 ? 1.014 13.588 -0.462 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 7 ATOM 15871 N N . VAL A 1 136 ? -0.119 17.415 -3.012 1.00 0.00 ? ? ? ? ? 136 VAL A N 7 ATOM 15872 C CA . VAL A 1 136 ? 0.260 18.686 -3.606 1.00 0.00 ? ? ? ? ? 136 VAL A CA 7 ATOM 15873 C C . VAL A 1 136 ? 0.362 19.746 -2.507 1.00 0.00 ? ? ? ? ? 136 VAL A C 7 ATOM 15874 O O . VAL A 1 136 ? -0.610 20.011 -1.803 1.00 0.00 ? ? ? ? ? 136 VAL A O 7 ATOM 15875 C CB . VAL A 1 136 ? -0.729 19.063 -4.711 1.00 0.00 ? ? ? ? ? 136 VAL A CB 7 ATOM 15876 C CG1 . VAL A 1 136 ? -2.156 18.667 -4.328 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 7 ATOM 15877 C CG2 . VAL A 1 136 ? -0.643 20.556 -5.037 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 7 ATOM 15878 H H . VAL A 1 136 ? -0.580 17.482 -2.127 1.00 0.00 ? ? ? ? ? 136 VAL A H 7 ATOM 15879 H HA . VAL A 1 136 ? 1.242 18.556 -4.061 1.00 0.00 ? ? ? ? ? 136 VAL A HA 7 ATOM 15880 H HB . VAL A 1 136 ? -0.456 18.508 -5.608 1.00 0.00 ? ? ? ? ? 136 VAL A HB 7 ATOM 15881 H HG11 . VAL A 1 136 ? -2.423 17.738 -4.833 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 7 ATOM 15882 H HG12 . VAL A 1 136 ? -2.217 18.524 -3.249 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 7 ATOM 15883 H HG13 . VAL A 1 136 ? -2.845 19.455 -4.630 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 7 ATOM 15884 H HG21 . VAL A 1 136 ? -1.269 21.116 -4.342 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 7 ATOM 15885 H HG22 . VAL A 1 136 ? 0.391 20.889 -4.944 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 7 ATOM 15886 H HG23 . VAL A 1 136 ? -0.989 20.725 -6.056 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 7 ATOM 15887 N N . GLU A 1 137 ? 1.550 20.324 -2.396 1.00 0.00 ? ? ? ? ? 137 GLU A N 7 ATOM 15888 C CA . GLU A 1 137 ? 1.792 21.349 -1.395 1.00 0.00 ? ? ? ? ? 137 GLU A CA 7 ATOM 15889 C C . GLU A 1 137 ? 3.226 21.871 -1.507 1.00 0.00 ? ? ? ? ? 137 GLU A C 7 ATOM 15890 O O . GLU A 1 137 ? 4.102 21.183 -2.028 1.00 0.00 ? ? ? ? ? 137 GLU A O 7 ATOM 15891 C CB . GLU A 1 137 ? 1.509 20.820 0.012 1.00 0.00 ? ? ? ? ? 137 GLU A CB 7 ATOM 15892 C CG . GLU A 1 137 ? 2.437 19.652 0.355 1.00 0.00 ? ? ? ? ? 137 GLU A CG 7 ATOM 15893 C CD . GLU A 1 137 ? 3.337 19.998 1.543 1.00 0.00 ? ? ? ? ? 137 GLU A CD 7 ATOM 15894 O OE1 . GLU A 1 137 ? 3.436 19.142 2.449 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 7 ATOM 15895 O OE2 . GLU A 1 137 ? 3.906 21.111 1.519 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 7 ATOM 15896 H H . GLU A 1 137 ? 2.336 20.102 -2.973 1.00 0.00 ? ? ? ? ? 137 GLU A H 7 ATOM 15897 H HA . GLU A 1 137 ? 1.088 22.149 -1.624 1.00 0.00 ? ? ? ? ? 137 GLU A HA 7 ATOM 15898 H HB2 . GLU A 1 137 ? 1.642 21.621 0.739 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 7 ATOM 15899 H HB3 . GLU A 1 137 ? 0.471 20.496 0.081 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 7 ATOM 15900 H HG2 . GLU A 1 137 ? 1.844 18.769 0.590 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 7 ATOM 15901 H HG3 . GLU A 1 137 ? 3.051 19.404 -0.510 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 7 ATOM 15902 N N . SER A 1 138 ? 3.420 23.084 -1.009 1.00 0.00 ? ? ? ? ? 138 SER A N 7 ATOM 15903 C CA . SER A 1 138 ? 4.733 23.706 -1.046 1.00 0.00 ? ? ? ? ? 138 SER A CA 7 ATOM 15904 C C . SER A 1 138 ? 4.764 24.918 -0.113 1.00 0.00 ? ? ? ? ? 138 SER A C 7 ATOM 15905 O O . SER A 1 138 ? 3.717 25.432 0.279 1.00 0.00 ? ? ? ? ? 138 SER A O 7 ATOM 15906 C CB . SER A 1 138 ? 5.104 24.124 -2.471 1.00 0.00 ? ? ? ? ? 138 SER A CB 7 ATOM 15907 O OG . SER A 1 138 ? 4.551 25.391 -2.817 1.00 0.00 ? ? ? ? ? 138 SER A OG 7 ATOM 15908 H H . SER A 1 138 ? 2.702 23.637 -0.587 1.00 0.00 ? ? ? ? ? 138 SER A H 7 ATOM 15909 H HA . SER A 1 138 ? 5.426 22.939 -0.701 1.00 0.00 ? ? ? ? ? 138 SER A HA 7 ATOM 15910 H HB2 . SER A 1 138 ? 6.189 24.164 -2.565 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 7 ATOM 15911 H HB3 . SER A 1 138 ? 4.750 23.370 -3.173 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 7 ATOM 15912 H HG . SER A 1 138 ? 5.062 26.122 -2.365 1.00 0.00 ? ? ? ? ? 138 SER A HG 7 ATOM 15913 N N . SER A 1 139 ? 5.976 25.339 0.218 1.00 0.00 ? ? ? ? ? 139 SER A N 7 ATOM 15914 C CA . SER A 1 139 ? 6.157 26.481 1.098 1.00 0.00 ? ? ? ? ? 139 SER A CA 7 ATOM 15915 C C . SER A 1 139 ? 7.645 26.683 1.393 1.00 0.00 ? ? ? ? ? 139 SER A C 7 ATOM 15916 O O . SER A 1 139 ? 8.251 27.642 0.916 1.00 0.00 ? ? ? ? ? 139 SER A O 7 ATOM 15917 C CB . SER A 1 139 ? 5.378 26.300 2.402 1.00 0.00 ? ? ? ? ? 139 SER A CB 7 ATOM 15918 O OG . SER A 1 139 ? 4.674 27.483 2.772 1.00 0.00 ? ? ? ? ? 139 SER A OG 7 ATOM 15919 H H . SER A 1 139 ? 6.822 24.916 -0.105 1.00 0.00 ? ? ? ? ? 139 SER A H 7 ATOM 15920 H HA . SER A 1 139 ? 5.756 27.334 0.551 1.00 0.00 ? ? ? ? ? 139 SER A HA 7 ATOM 15921 H HB2 . SER A 1 139 ? 4.671 25.477 2.291 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 7 ATOM 15922 H HB3 . SER A 1 139 ? 6.066 26.022 3.200 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 7 ATOM 15923 H HG . SER A 1 139 ? 4.984 27.798 3.669 1.00 0.00 ? ? ? ? ? 139 SER A HG 7 ATOM 15924 N N . LYS A 1 140 ? 8.191 25.765 2.176 1.00 0.00 ? ? ? ? ? 140 LYS A N 7 ATOM 15925 C CA . LYS A 1 140 ? 9.596 25.831 2.540 1.00 0.00 ? ? ? ? ? 140 LYS A CA 7 ATOM 15926 C C . LYS A 1 140 ? 9.853 27.112 3.336 1.00 0.00 ? ? ? ? ? 140 LYS A C 7 ATOM 15927 O O . LYS A 1 140 ? 9.481 28.202 2.902 1.00 0.00 ? ? ? ? ? 140 LYS A O 7 ATOM 15928 C CB . LYS A 1 140 ? 10.478 25.691 1.298 1.00 0.00 ? ? ? ? ? 140 LYS A CB 7 ATOM 15929 C CG . LYS A 1 140 ? 10.452 24.257 0.765 1.00 0.00 ? ? ? ? ? 140 LYS A CG 7 ATOM 15930 C CD . LYS A 1 140 ? 11.720 23.501 1.165 1.00 0.00 ? ? ? ? ? 140 LYS A CD 7 ATOM 15931 C CE . LYS A 1 140 ? 11.387 22.087 1.646 1.00 0.00 ? ? ? ? ? 140 LYS A CE 7 ATOM 15932 N NZ . LYS A 1 140 ? 12.150 21.083 0.872 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 7 ATOM 15933 H H . LYS A 1 140 ? 7.691 24.988 2.560 1.00 0.00 ? ? ? ? ? 140 LYS A H 7 ATOM 15934 H HA . LYS A 1 140 ? 9.807 24.977 3.183 1.00 0.00 ? ? ? ? ? 140 LYS A HA 7 ATOM 15935 H HB2 . LYS A 1 140 ? 10.134 26.377 0.523 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 7 ATOM 15936 H HB3 . LYS A 1 140 ? 11.502 25.974 1.541 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 7 ATOM 15937 H HG2 . LYS A 1 140 ? 9.576 23.737 1.154 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 7 ATOM 15938 H HG3 . LYS A 1 140 ? 10.359 24.271 -0.321 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 7 ATOM 15939 H HD2 . LYS A 1 140 ? 12.400 23.449 0.314 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 7 ATOM 15940 H HD3 . LYS A 1 140 ? 12.239 24.045 1.954 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 7 ATOM 15941 H HE2 . LYS A 1 140 ? 11.622 21.993 2.706 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 7 ATOM 15942 H HE3 . LYS A 1 140 ? 10.318 21.903 1.538 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 7 ATOM 15943 H HZ1 . LYS A 1 140 ? 12.877 20.702 1.444 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 7 ATOM 15944 H HZ2 . LYS A 1 140 ? 11.536 20.349 0.581 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 7 ATOM 15945 H HZ3 . LYS A 1 140 ? 12.554 21.519 0.067 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 7 ATOM 15946 N N . PRO A 1 141 ? 10.503 26.935 4.517 1.00 0.00 ? ? ? ? ? 141 PRO A N 7 ATOM 15947 C CA . PRO A 1 141 ? 10.814 28.064 5.377 1.00 0.00 ? ? ? ? ? 141 PRO A CA 7 ATOM 15948 C C . PRO A 1 141 ? 11.983 28.875 4.815 1.00 0.00 ? ? ? ? ? 141 PRO A C 7 ATOM 15949 O O . PRO A 1 141 ? 12.438 28.625 3.700 1.00 0.00 ? ? ? ? ? 141 PRO A O 7 ATOM 15950 C CB . PRO A 1 141 ? 11.115 27.452 6.736 1.00 0.00 ? ? ? ? ? 141 PRO A CB 7 ATOM 15951 C CG . PRO A 1 141 ? 11.416 25.985 6.475 1.00 0.00 ? ? ? ? ? 141 PRO A CG 7 ATOM 15952 C CD . PRO A 1 141 ? 10.959 25.659 5.062 1.00 0.00 ? ? ? ? ? 141 PRO A CD 7 ATOM 15953 H HA . PRO A 1 141 ? 10.039 28.693 5.417 1.00 0.00 ? ? ? ? ? 141 PRO A HA 7 ATOM 15954 H HB2 . PRO A 1 141 ? 11.963 27.947 7.208 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 7 ATOM 15955 H HB3 . PRO A 1 141 ? 10.266 27.563 7.410 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 7 ATOM 15956 H HG2 . PRO A 1 141 ? 12.482 25.788 6.586 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 7 ATOM 15957 H HG3 . PRO A 1 141 ? 10.898 25.355 7.198 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 7 ATOM 15958 H HD2 . PRO A 1 141 ? 11.773 25.243 4.469 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 7 ATOM 15959 H HD3 . PRO A 1 141 ? 10.157 24.921 5.066 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 7 ATOM 15960 N N . ASN A 1 142 ? 12.436 29.831 5.613 1.00 0.00 ? ? ? ? ? 142 ASN A N 7 ATOM 15961 C CA . ASN A 1 142 ? 13.543 30.681 5.210 1.00 0.00 ? ? ? ? ? 142 ASN A CA 7 ATOM 15962 C C . ASN A 1 142 ? 14.863 29.962 5.494 1.00 0.00 ? ? ? ? ? 142 ASN A C 7 ATOM 15963 O O . ASN A 1 142 ? 14.912 29.051 6.319 1.00 0.00 ? ? ? ? ? 142 ASN A O 7 ATOM 15964 C CB . ASN A 1 142 ? 13.543 31.995 5.994 1.00 0.00 ? ? ? ? ? 142 ASN A CB 7 ATOM 15965 C CG . ASN A 1 142 ? 13.397 33.194 5.055 1.00 0.00 ? ? ? ? ? 142 ASN A CG 7 ATOM 15966 O OD1 . ASN A 1 142 ? 12.308 33.667 4.774 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 7 ATOM 15967 N ND2 . ASN A 1 142 ? 14.552 33.658 4.587 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 7 ATOM 15968 H H . ASN A 1 142 ? 12.060 30.028 6.519 1.00 0.00 ? ? ? ? ? 142 ASN A H 7 ATOM 15969 H HA . ASN A 1 142 ? 13.389 30.867 4.147 1.00 0.00 ? ? ? ? ? 142 ASN A HA 7 ATOM 15970 H HB2 . ASN A 1 142 ? 12.726 31.992 6.716 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 7 ATOM 15971 H HB3 . ASN A 1 142 ? 14.469 32.084 6.562 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 7 ATOM 15972 H HD21 . ASN A 1 142 ? 15.412 33.224 4.857 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 7 ATOM 15973 H HD22 . ASN A 1 142 ? 14.561 34.441 3.964 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 7 ATOM 15974 N N . SER A 1 143 ? 15.900 30.397 4.794 1.00 0.00 ? ? ? ? ? 143 SER A N 7 ATOM 15975 C CA . SER A 1 143 ? 17.217 29.806 4.960 1.00 0.00 ? ? ? ? ? 143 SER A CA 7 ATOM 15976 C C . SER A 1 143 ? 18.231 30.529 4.073 1.00 0.00 ? ? ? ? ? 143 SER A C 7 ATOM 15977 O O . SER A 1 143 ? 17.894 30.983 2.980 1.00 0.00 ? ? ? ? ? 143 SER A O 7 ATOM 15978 C CB . SER A 1 143 ? 17.195 28.312 4.633 1.00 0.00 ? ? ? ? ? 143 SER A CB 7 ATOM 15979 O OG . SER A 1 143 ? 18.204 27.595 5.339 1.00 0.00 ? ? ? ? ? 143 SER A OG 7 ATOM 15980 H H . SER A 1 143 ? 15.851 31.139 4.125 1.00 0.00 ? ? ? ? ? 143 SER A H 7 ATOM 15981 H HA . SER A 1 143 ? 17.464 29.943 6.013 1.00 0.00 ? ? ? ? ? 143 SER A HA 7 ATOM 15982 H HB2 . SER A 1 143 ? 16.217 27.900 4.882 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 7 ATOM 15983 H HB3 . SER A 1 143 ? 17.335 28.173 3.561 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 7 ATOM 15984 H HG . SER A 1 143 ? 18.741 27.043 4.702 1.00 0.00 ? ? ? ? ? 143 SER A HG 7 ATOM 15985 N N . LEU A 1 144 ? 19.455 30.614 4.575 1.00 0.00 ? ? ? ? ? 144 LEU A N 7 ATOM 15986 C CA . LEU A 1 144 ? 20.521 31.275 3.841 1.00 0.00 ? ? ? ? ? 144 LEU A CA 7 ATOM 15987 C C . LEU A 1 144 ? 21.788 30.421 3.913 1.00 0.00 ? ? ? ? ? 144 LEU A C 7 ATOM 15988 O O . LEU A 1 144 ? 22.689 30.707 4.700 1.00 0.00 ? ? ? ? ? 144 LEU A O 7 ATOM 15989 C CB . LEU A 1 144 ? 20.713 32.706 4.347 1.00 0.00 ? ? ? ? ? 144 LEU A CB 7 ATOM 15990 C CG . LEU A 1 144 ? 21.113 33.742 3.294 1.00 0.00 ? ? ? ? ? 144 LEU A CG 7 ATOM 15991 C CD1 . LEU A 1 144 ? 22.489 33.424 2.708 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 7 ATOM 15992 C CD2 . LEU A 1 144 ? 20.041 33.862 2.209 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 7 ATOM 15993 H H . LEU A 1 144 ? 19.721 30.243 5.464 1.00 0.00 ? ? ? ? ? 144 LEU A H 7 ATOM 15994 H HA . LEU A 1 144 ? 20.207 31.341 2.799 1.00 0.00 ? ? ? ? ? 144 LEU A HA 7 ATOM 15995 H HB2 . LEU A 1 144 ? 19.785 33.032 4.816 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 7 ATOM 15996 H HB3 . LEU A 1 144 ? 21.476 32.695 5.125 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 7 ATOM 15997 H HG . LEU A 1 144 ? 21.187 34.714 3.783 1.00 0.00 ? ? ? ? ? 144 LEU A HG 7 ATOM 15998 H HD11 . LEU A 1 144 ? 22.865 34.295 2.170 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 7 ATOM 15999 H HD12 . LEU A 1 144 ? 23.178 33.170 3.513 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 7 ATOM 16000 H HD13 . LEU A 1 144 ? 22.406 32.582 2.021 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 7 ATOM 16001 H HD21 . LEU A 1 144 ? 20.354 33.306 1.326 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 7 ATOM 16002 H HD22 . LEU A 1 144 ? 19.101 33.454 2.580 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 7 ATOM 16003 H HD23 . LEU A 1 144 ? 19.904 34.912 1.948 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 7 ATOM 16004 N N . MET A 1 145 ? 21.817 29.391 3.080 1.00 0.00 ? ? ? ? ? 145 MET A N 7 ATOM 16005 C CA . MET A 1 145 ? 22.960 28.494 3.040 1.00 0.00 ? ? ? ? ? 145 MET A CA 7 ATOM 16006 C C . MET A 1 145 ? 22.888 27.570 1.822 1.00 0.00 ? ? ? ? ? 145 MET A C 7 ATOM 16007 O O . MET A 1 145 ? 21.821 27.059 1.488 1.00 0.00 ? ? ? ? ? 145 MET A O 7 ATOM 16008 C CB . MET A 1 145 ? 22.994 27.652 4.317 1.00 0.00 ? ? ? ? ? 145 MET A CB 7 ATOM 16009 C CG . MET A 1 145 ? 24.251 27.951 5.136 1.00 0.00 ? ? ? ? ? 145 MET A CG 7 ATOM 16010 S SD . MET A 1 145 ? 24.424 26.754 6.449 1.00 0.00 ? ? ? ? ? 145 MET A SD 7 ATOM 16011 C CE . MET A 1 145 ? 26.077 26.168 6.119 1.00 0.00 ? ? ? ? ? 145 MET A CE 7 ATOM 16012 H H . MET A 1 145 ? 21.080 29.165 2.443 1.00 0.00 ? ? ? ? ? 145 MET A H 7 ATOM 16013 H HA . MET A 1 145 ? 23.835 29.138 2.965 1.00 0.00 ? ? ? ? ? 145 MET A HA 7 ATOM 16014 H HB2 . MET A 1 145 ? 22.107 27.859 4.917 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 7 ATOM 16015 H HB3 . MET A 1 145 ? 22.966 26.593 4.061 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 7 ATOM 16016 H HG2 . MET A 1 145 ? 25.130 27.926 4.492 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 7 ATOM 16017 H HG3 . MET A 1 145 ? 24.192 28.956 5.555 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 7 ATOM 16018 H HE1 . MET A 1 145 ? 26.071 25.081 6.046 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 7 ATOM 16019 H HE2 . MET A 1 145 ? 26.433 26.593 5.180 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 7 ATOM 16020 H HE3 . MET A 1 145 ? 26.739 26.474 6.930 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 7 ATOM 16021 N N . LEU A 1 146 ? 24.039 27.385 1.192 1.00 0.00 ? ? ? ? ? 146 LEU A N 7 ATOM 16022 C CA . LEU A 1 146 ? 24.121 26.532 0.018 1.00 0.00 ? ? ? ? ? 146 LEU A CA 7 ATOM 16023 C C . LEU A 1 146 ? 24.283 25.076 0.461 1.00 0.00 ? ? ? ? ? 146 LEU A C 7 ATOM 16024 O O . LEU A 1 146 ? 25.185 24.756 1.234 1.00 0.00 ? ? ? ? ? 146 LEU A O 7 ATOM 16025 C CB . LEU A 1 146 ? 25.228 27.016 -0.920 1.00 0.00 ? ? ? ? ? 146 LEU A CB 7 ATOM 16026 C CG . LEU A 1 146 ? 24.982 28.359 -1.611 1.00 0.00 ? ? ? ? ? 146 LEU A CG 7 ATOM 16027 C CD1 . LEU A 1 146 ? 25.815 29.468 -0.966 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 7 ATOM 16028 C CD2 . LEU A 1 146 ? 25.234 28.255 -3.117 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 7 ATOM 16029 H H . LEU A 1 146 ? 24.903 27.804 1.470 1.00 0.00 ? ? ? ? ? 146 LEU A H 7 ATOM 16030 H HA . LEU A 1 146 ? 23.178 26.626 -0.520 1.00 0.00 ? ? ? ? ? 146 LEU A HA 7 ATOM 16031 H HB2 . LEU A 1 146 ? 26.155 27.088 -0.350 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 7 ATOM 16032 H HB3 . LEU A 1 146 ? 25.384 26.258 -1.688 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 7 ATOM 16033 H HG . LEU A 1 146 ? 23.933 28.625 -1.478 1.00 0.00 ? ? ? ? ? 146 LEU A HG 7 ATOM 16034 H HD11 . LEU A 1 146 ? 25.370 29.748 -0.011 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 7 ATOM 16035 H HD12 . LEU A 1 146 ? 26.832 29.111 -0.802 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 7 ATOM 16036 H HD13 . LEU A 1 146 ? 25.837 30.336 -1.625 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 7 ATOM 16037 H HD21 . LEU A 1 146 ? 24.496 28.854 -3.650 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 7 ATOM 16038 H HD22 . LEU A 1 146 ? 26.234 28.623 -3.344 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 7 ATOM 16039 H HD23 . LEU A 1 146 ? 25.150 27.214 -3.428 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 7 ATOM 16040 N N . SER A 1 147 ? 23.396 24.234 -0.048 1.00 0.00 ? ? ? ? ? 147 SER A N 7 ATOM 16041 C CA . SER A 1 147 ? 23.430 22.820 0.286 1.00 0.00 ? ? ? ? ? 147 SER A CA 7 ATOM 16042 C C . SER A 1 147 ? 22.274 22.092 -0.404 1.00 0.00 ? ? ? ? ? 147 SER A C 7 ATOM 16043 O O . SER A 1 147 ? 21.109 22.406 -0.168 1.00 0.00 ? ? ? ? ? 147 SER A O 7 ATOM 16044 C CB . SER A 1 147 ? 23.361 22.610 1.799 1.00 0.00 ? ? ? ? ? 147 SER A CB 7 ATOM 16045 O OG . SER A 1 147 ? 24.394 21.745 2.265 1.00 0.00 ? ? ? ? ? 147 SER A OG 7 ATOM 16046 H H . SER A 1 147 ? 22.666 24.503 -0.676 1.00 0.00 ? ? ? ? ? 147 SER A H 7 ATOM 16047 H HA . SER A 1 147 ? 24.388 22.458 -0.088 1.00 0.00 ? ? ? ? ? 147 SER A HA 7 ATOM 16048 H HB2 . SER A 1 147 ? 23.440 23.573 2.303 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 7 ATOM 16049 H HB3 . SER A 1 147 ? 22.391 22.190 2.064 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 7 ATOM 16050 H HG . SER A 1 147 ? 24.072 21.224 3.056 1.00 0.00 ? ? ? ? ? 147 SER A HG 7 ATOM 16051 N N . GLY A 1 148 ? 22.638 21.133 -1.243 1.00 0.00 ? ? ? ? ? 148 GLY A N 7 ATOM 16052 C CA . GLY A 1 148 ? 21.646 20.358 -1.969 1.00 0.00 ? ? ? ? ? 148 GLY A CA 7 ATOM 16053 C C . GLY A 1 148 ? 21.992 20.283 -3.458 1.00 0.00 ? ? ? ? ? 148 GLY A C 7 ATOM 16054 O O . GLY A 1 148 ? 21.872 21.273 -4.178 1.00 0.00 ? ? ? ? ? 148 GLY A O 7 ATOM 16055 H H . GLY A 1 148 ? 23.589 20.884 -1.430 1.00 0.00 ? ? ? ? ? 148 GLY A H 7 ATOM 16056 H HA2 . GLY A 1 148 ? 21.591 19.352 -1.554 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 7 ATOM 16057 H HA3 . GLY A 1 148 ? 20.663 20.810 -1.843 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 7 ATOM 16058 N N . PRO A 1 149 ? 22.424 19.066 -3.886 1.00 0.00 ? ? ? ? ? 149 PRO A N 7 ATOM 16059 C CA . PRO A 1 149 ? 22.788 18.849 -5.276 1.00 0.00 ? ? ? ? ? 149 PRO A CA 7 ATOM 16060 C C . PRO A 1 149 ? 21.543 18.756 -6.161 1.00 0.00 ? ? ? ? ? 149 PRO A C 7 ATOM 16061 O O . PRO A 1 149 ? 20.845 17.743 -6.153 1.00 0.00 ? ? ? ? ? 149 PRO A O 7 ATOM 16062 C CB . PRO A 1 149 ? 23.610 17.570 -5.272 1.00 0.00 ? ? ? ? ? 149 PRO A CB 7 ATOM 16063 C CG . PRO A 1 149 ? 23.287 16.871 -3.961 1.00 0.00 ? ? ? ? ? 149 PRO A CG 7 ATOM 16064 C CD . PRO A 1 149 ? 22.578 17.871 -3.062 1.00 0.00 ? ? ? ? ? 149 PRO A CD 7 ATOM 16065 H HA . PRO A 1 149 ? 23.312 19.626 -5.624 1.00 0.00 ? ? ? ? ? 149 PRO A HA 7 ATOM 16066 H HB2 . PRO A 1 149 ? 23.355 16.939 -6.124 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 7 ATOM 16067 H HB3 . PRO A 1 149 ? 24.675 17.790 -5.346 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 7 ATOM 16068 H HG2 . PRO A 1 149 ? 22.655 16.001 -4.138 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 7 ATOM 16069 H HG3 . PRO A 1 149 ? 24.200 16.511 -3.486 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 7 ATOM 16070 H HD2 . PRO A 1 149 ? 21.612 17.491 -2.732 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 7 ATOM 16071 H HD3 . PRO A 1 149 ? 23.161 18.081 -2.166 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 7 ATOM 16072 N N . SER A 1 150 ? 21.301 19.827 -6.902 1.00 0.00 ? ? ? ? ? 150 SER A N 7 ATOM 16073 C CA . SER A 1 150 ? 20.152 19.880 -7.790 1.00 0.00 ? ? ? ? ? 150 SER A CA 7 ATOM 16074 C C . SER A 1 150 ? 20.269 18.794 -8.861 1.00 0.00 ? ? ? ? ? 150 SER A C 7 ATOM 16075 O O . SER A 1 150 ? 21.341 18.223 -9.057 1.00 0.00 ? ? ? ? ? 150 SER A O 7 ATOM 16076 C CB . SER A 1 150 ? 20.023 21.257 -8.442 1.00 0.00 ? ? ? ? ? 150 SER A CB 7 ATOM 16077 O OG . SER A 1 150 ? 18.764 21.864 -8.165 1.00 0.00 ? ? ? ? ? 150 SER A OG 7 ATOM 16078 H H . SER A 1 150 ? 21.873 20.648 -6.902 1.00 0.00 ? ? ? ? ? 150 SER A H 7 ATOM 16079 H HA . SER A 1 150 ? 19.287 19.697 -7.153 1.00 0.00 ? ? ? ? ? 150 SER A HA 7 ATOM 16080 H HB2 . SER A 1 150 ? 20.824 21.905 -8.085 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 7 ATOM 16081 H HB3 . SER A 1 150 ? 20.149 21.161 -9.521 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 7 ATOM 16082 H HG . SER A 1 150 ? 18.891 22.666 -7.581 1.00 0.00 ? ? ? ? ? 150 SER A HG 7 ATOM 16083 N N . SER A 1 151 ? 19.151 18.541 -9.526 1.00 0.00 ? ? ? ? ? 151 SER A N 7 ATOM 16084 C CA . SER A 1 151 ? 19.115 17.533 -10.573 1.00 0.00 ? ? ? ? ? 151 SER A CA 7 ATOM 16085 C C . SER A 1 151 ? 19.449 16.159 -9.988 1.00 0.00 ? ? ? ? ? 151 SER A C 7 ATOM 16086 O O . SER A 1 151 ? 20.316 16.043 -9.124 1.00 0.00 ? ? ? ? ? 151 SER A O 7 ATOM 16087 C CB . SER A 1 151 ? 20.086 17.879 -11.704 1.00 0.00 ? ? ? ? ? 151 SER A CB 7 ATOM 16088 O OG . SER A 1 151 ? 19.503 17.676 -12.988 1.00 0.00 ? ? ? ? ? 151 SER A OG 7 ATOM 16089 H H . SER A 1 151 ? 18.284 19.010 -9.361 1.00 0.00 ? ? ? ? ? 151 SER A H 7 ATOM 16090 H HA . SER A 1 151 ? 18.094 17.549 -10.953 1.00 0.00 ? ? ? ? ? 151 SER A HA 7 ATOM 16091 H HB2 . SER A 1 151 ? 20.398 18.919 -11.608 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 7 ATOM 16092 H HB3 . SER A 1 151 ? 20.982 17.266 -11.612 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 7 ATOM 16093 H HG . SER A 1 151 ? 18.677 18.232 -13.081 1.00 0.00 ? ? ? ? ? 151 SER A HG 7 ATOM 16094 N N . GLY A 1 152 ? 18.743 15.154 -10.483 1.00 0.00 ? ? ? ? ? 152 GLY A N 7 ATOM 16095 C CA . GLY A 1 152 ? 18.953 13.792 -10.021 1.00 0.00 ? ? ? ? ? 152 GLY A CA 7 ATOM 16096 C C . GLY A 1 152 ? 17.665 13.205 -9.441 1.00 0.00 ? ? ? ? ? 152 GLY A C 7 ATOM 16097 O O . GLY A 1 152 ? 16.838 12.667 -10.175 1.00 0.00 ? ? ? ? ? 152 GLY A O 7 ATOM 16098 H H . GLY A 1 152 ? 18.039 15.257 -11.186 1.00 0.00 ? ? ? ? ? 152 GLY A H 7 ATOM 16099 H HA2 . GLY A 1 152 ? 19.299 13.173 -10.848 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 7 ATOM 16100 H HA3 . GLY A 1 152 ? 19.737 13.779 -9.263 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 7 ATOM 16101 N N . GLY A 1 1 ? -8.975 10.076 -37.316 1.00 0.00 ? ? ? ? ? 1 GLY A N 8 ATOM 16102 C CA . GLY A 1 1 ? -7.862 9.225 -36.932 1.00 0.00 ? ? ? ? ? 1 GLY A CA 8 ATOM 16103 C C . GLY A 1 1 ? -8.108 7.775 -37.357 1.00 0.00 ? ? ? ? ? 1 GLY A C 8 ATOM 16104 O O . GLY A 1 1 ? -8.636 7.523 -38.439 1.00 0.00 ? ? ? ? ? 1 GLY A O 8 ATOM 16105 H 1H . GLY A 1 1 ? -9.801 9.966 -36.764 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 8 ATOM 16106 H HA2 . GLY A 1 1 ? -6.944 9.591 -37.391 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 8 ATOM 16107 H HA3 . GLY A 1 1 ? -7.719 9.271 -35.852 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 8 ATOM 16108 N N . SER A 1 2 ? -7.714 6.861 -36.482 1.00 0.00 ? ? ? ? ? 2 SER A N 8 ATOM 16109 C CA . SER A 1 2 ? -7.885 5.444 -36.753 1.00 0.00 ? ? ? ? ? 2 SER A CA 8 ATOM 16110 C C . SER A 1 2 ? -7.553 4.628 -35.502 1.00 0.00 ? ? ? ? ? 2 SER A C 8 ATOM 16111 O O . SER A 1 2 ? -6.427 4.160 -35.343 1.00 0.00 ? ? ? ? ? 2 SER A O 8 ATOM 16112 C CB . SER A 1 2 ? -7.010 4.998 -37.926 1.00 0.00 ? ? ? ? ? 2 SER A CB 8 ATOM 16113 O OG . SER A 1 2 ? -7.701 5.079 -39.170 1.00 0.00 ? ? ? ? ? 2 SER A OG 8 ATOM 16114 H H . SER A 1 2 ? -7.286 7.075 -35.604 1.00 0.00 ? ? ? ? ? 2 SER A H 8 ATOM 16115 H HA . SER A 1 2 ? -8.936 5.326 -37.019 1.00 0.00 ? ? ? ? ? 2 SER A HA 8 ATOM 16116 H HB2 . SER A 1 2 ? -6.115 5.619 -37.967 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 8 ATOM 16117 H HB3 . SER A 1 2 ? -6.679 3.972 -37.762 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 8 ATOM 16118 H HG . SER A 1 2 ? -8.461 5.725 -39.097 1.00 0.00 ? ? ? ? ? 2 SER A HG 8 ATOM 16119 N N . SER A 1 3 ? -8.554 4.483 -34.646 1.00 0.00 ? ? ? ? ? 3 SER A N 8 ATOM 16120 C CA . SER A 1 3 ? -8.382 3.732 -33.414 1.00 0.00 ? ? ? ? ? 3 SER A CA 8 ATOM 16121 C C . SER A 1 3 ? -7.342 4.416 -32.525 1.00 0.00 ? ? ? ? ? 3 SER A C 8 ATOM 16122 O O . SER A 1 3 ? -6.380 4.998 -33.024 1.00 0.00 ? ? ? ? ? 3 SER A O 8 ATOM 16123 C CB . SER A 1 3 ? -7.966 2.288 -33.703 1.00 0.00 ? ? ? ? ? 3 SER A CB 8 ATOM 16124 O OG . SER A 1 3 ? -9.089 1.453 -33.971 1.00 0.00 ? ? ? ? ? 3 SER A OG 8 ATOM 16125 H H . SER A 1 3 ? -9.467 4.867 -34.783 1.00 0.00 ? ? ? ? ? 3 SER A H 8 ATOM 16126 H HA . SER A 1 3 ? -9.360 3.739 -32.933 1.00 0.00 ? ? ? ? ? 3 SER A HA 8 ATOM 16127 H HB2 . SER A 1 3 ? -7.289 2.270 -34.557 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 8 ATOM 16128 H HB3 . SER A 1 3 ? -7.415 1.892 -32.850 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 8 ATOM 16129 H HG . SER A 1 3 ? -9.198 1.332 -34.958 1.00 0.00 ? ? ? ? ? 3 SER A HG 8 ATOM 16130 N N . GLY A 1 4 ? -7.570 4.323 -31.223 1.00 0.00 ? ? ? ? ? 4 GLY A N 8 ATOM 16131 C CA . GLY A 1 4 ? -6.664 4.926 -30.260 1.00 0.00 ? ? ? ? ? 4 GLY A CA 8 ATOM 16132 C C . GLY A 1 4 ? -7.437 5.536 -29.089 1.00 0.00 ? ? ? ? ? 4 GLY A C 8 ATOM 16133 O O . GLY A 1 4 ? -8.627 5.824 -29.208 1.00 0.00 ? ? ? ? ? 4 GLY A O 8 ATOM 16134 H H . GLY A 1 4 ? -8.354 3.847 -30.826 1.00 0.00 ? ? ? ? ? 4 GLY A H 8 ATOM 16135 H HA2 . GLY A 1 4 ? -5.969 4.173 -29.889 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 8 ATOM 16136 H HA3 . GLY A 1 4 ? -6.068 5.696 -30.749 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 8 ATOM 16137 N N . SER A 1 5 ? -6.728 5.715 -27.983 1.00 0.00 ? ? ? ? ? 5 SER A N 8 ATOM 16138 C CA . SER A 1 5 ? -7.332 6.286 -26.792 1.00 0.00 ? ? ? ? ? 5 SER A CA 8 ATOM 16139 C C . SER A 1 5 ? -6.248 6.866 -25.882 1.00 0.00 ? ? ? ? ? 5 SER A C 8 ATOM 16140 O O . SER A 1 5 ? -5.663 6.148 -25.072 1.00 0.00 ? ? ? ? ? 5 SER A O 8 ATOM 16141 C CB . SER A 1 5 ? -8.155 5.240 -26.036 1.00 0.00 ? ? ? ? ? 5 SER A CB 8 ATOM 16142 O OG . SER A 1 5 ? -9.535 5.289 -26.391 1.00 0.00 ? ? ? ? ? 5 SER A OG 8 ATOM 16143 H H . SER A 1 5 ? -5.761 5.478 -27.895 1.00 0.00 ? ? ? ? ? 5 SER A H 8 ATOM 16144 H HA . SER A 1 5 ? -7.992 7.075 -27.152 1.00 0.00 ? ? ? ? ? 5 SER A HA 8 ATOM 16145 H HB2 . SER A 1 5 ? -7.761 4.246 -26.248 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 8 ATOM 16146 H HB3 . SER A 1 5 ? -8.051 5.402 -24.964 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 8 ATOM 16147 H HG . SER A 1 5 ? -9.666 5.900 -27.171 1.00 0.00 ? ? ? ? ? 5 SER A HG 8 ATOM 16148 N N . SER A 1 6 ? -6.012 8.159 -26.045 1.00 0.00 ? ? ? ? ? 6 SER A N 8 ATOM 16149 C CA . SER A 1 6 ? -5.008 8.844 -25.249 1.00 0.00 ? ? ? ? ? 6 SER A CA 8 ATOM 16150 C C . SER A 1 6 ? -5.664 9.500 -24.032 1.00 0.00 ? ? ? ? ? 6 SER A C 8 ATOM 16151 O O . SER A 1 6 ? -6.786 9.997 -24.120 1.00 0.00 ? ? ? ? ? 6 SER A O 8 ATOM 16152 C CB . SER A 1 6 ? -4.265 9.891 -26.081 1.00 0.00 ? ? ? ? ? 6 SER A CB 8 ATOM 16153 O OG . SER A 1 6 ? -3.070 10.331 -25.441 1.00 0.00 ? ? ? ? ? 6 SER A OG 8 ATOM 16154 H H . SER A 1 6 ? -6.492 8.736 -26.706 1.00 0.00 ? ? ? ? ? 6 SER A H 8 ATOM 16155 H HA . SER A 1 6 ? -4.310 8.068 -24.935 1.00 0.00 ? ? ? ? ? 6 SER A HA 8 ATOM 16156 H HB2 . SER A 1 6 ? -4.020 9.471 -27.057 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 8 ATOM 16157 H HB3 . SER A 1 6 ? -4.918 10.745 -26.256 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 8 ATOM 16158 H HG . SER A 1 6 ? -2.441 9.563 -25.324 1.00 0.00 ? ? ? ? ? 6 SER A HG 8 ATOM 16159 N N . GLY A 1 7 ? -4.936 9.481 -22.925 1.00 0.00 ? ? ? ? ? 7 GLY A N 8 ATOM 16160 C CA . GLY A 1 7 ? -5.433 10.068 -21.693 1.00 0.00 ? ? ? ? ? 7 GLY A CA 8 ATOM 16161 C C . GLY A 1 7 ? -5.547 9.014 -20.590 1.00 0.00 ? ? ? ? ? 7 GLY A C 8 ATOM 16162 O O . GLY A 1 7 ? -4.820 9.065 -19.599 1.00 0.00 ? ? ? ? ? 7 GLY A O 8 ATOM 16163 H H . GLY A 1 7 ? -4.024 9.075 -22.863 1.00 0.00 ? ? ? ? ? 7 GLY A H 8 ATOM 16164 H HA2 . GLY A 1 7 ? -4.763 10.866 -21.370 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 8 ATOM 16165 H HA3 . GLY A 1 7 ? -6.408 10.522 -21.869 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 8 ATOM 16166 N N . LYS A 1 8 ? -6.465 8.082 -20.799 1.00 0.00 ? ? ? ? ? 8 LYS A N 8 ATOM 16167 C CA . LYS A 1 8 ? -6.684 7.017 -19.835 1.00 0.00 ? ? ? ? ? 8 LYS A CA 8 ATOM 16168 C C . LYS A 1 8 ? -5.501 6.048 -19.875 1.00 0.00 ? ? ? ? ? 8 LYS A C 8 ATOM 16169 O O . LYS A 1 8 ? -4.965 5.760 -20.945 1.00 0.00 ? ? ? ? ? 8 LYS A O 8 ATOM 16170 C CB . LYS A 1 8 ? -8.038 6.345 -20.077 1.00 0.00 ? ? ? ? ? 8 LYS A CB 8 ATOM 16171 C CG . LYS A 1 8 ? -8.079 5.674 -21.451 1.00 0.00 ? ? ? ? ? 8 LYS A CG 8 ATOM 16172 C CD . LYS A 1 8 ? -8.741 4.297 -21.369 1.00 0.00 ? ? ? ? ? 8 LYS A CD 8 ATOM 16173 C CE . LYS A 1 8 ? -10.234 4.386 -21.693 1.00 0.00 ? ? ? ? ? 8 LYS A CE 8 ATOM 16174 N NZ . LYS A 1 8 ? -11.011 3.494 -20.804 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 8 ATOM 16175 H H . LYS A 1 8 ? -7.053 8.048 -21.608 1.00 0.00 ? ? ? ? ? 8 LYS A H 8 ATOM 16176 H HA . LYS A 1 8 ? -6.723 7.474 -18.847 1.00 0.00 ? ? ? ? ? 8 LYS A HA 8 ATOM 16177 H HB2 . LYS A 1 8 ? -8.224 5.604 -19.300 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 8 ATOM 16178 H HB3 . LYS A 1 8 ? -8.833 7.087 -20.007 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 8 ATOM 16179 H HG2 . LYS A 1 8 ? -8.627 6.304 -22.152 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 8 ATOM 16180 H HG3 . LYS A 1 8 ? -7.066 5.571 -21.840 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 8 ATOM 16181 H HD2 . LYS A 1 8 ? -8.255 3.613 -22.065 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 8 ATOM 16182 H HD3 . LYS A 1 8 ? -8.606 3.884 -20.369 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 8 ATOM 16183 H HE2 . LYS A 1 8 ? -10.576 5.415 -21.576 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 8 ATOM 16184 H HE3 . LYS A 1 8 ? -10.403 4.110 -22.733 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 8 ATOM 16185 H HZ1 . LYS A 1 8 ? -11.738 4.018 -20.359 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 8 ATOM 16186 H HZ2 . LYS A 1 8 ? -11.415 2.756 -21.344 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 8 ATOM 16187 H HZ3 . LYS A 1 8 ? -10.406 3.107 -20.108 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 8 ATOM 16188 N N . LYS A 1 9 ? -5.128 5.571 -18.697 1.00 0.00 ? ? ? ? ? 9 LYS A N 8 ATOM 16189 C CA . LYS A 1 9 ? -4.018 4.640 -18.584 1.00 0.00 ? ? ? ? ? 9 LYS A CA 8 ATOM 16190 C C . LYS A 1 9 ? -4.356 3.575 -17.538 1.00 0.00 ? ? ? ? ? 9 LYS A C 8 ATOM 16191 O O . LYS A 1 9 ? -5.272 3.755 -16.738 1.00 0.00 ? ? ? ? ? 9 LYS A O 8 ATOM 16192 C CB . LYS A 1 9 ? -2.716 5.391 -18.298 1.00 0.00 ? ? ? ? ? 9 LYS A CB 8 ATOM 16193 C CG . LYS A 1 9 ? -2.012 5.783 -19.599 1.00 0.00 ? ? ? ? ? 9 LYS A CG 8 ATOM 16194 C CD . LYS A 1 9 ? -2.208 7.270 -19.902 1.00 0.00 ? ? ? ? ? 9 LYS A CD 8 ATOM 16195 C CE . LYS A 1 9 ? -2.096 7.543 -21.403 1.00 0.00 ? ? ? ? ? 9 LYS A CE 8 ATOM 16196 N NZ . LYS A 1 9 ? -0.729 7.240 -21.885 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 8 ATOM 16197 H H . LYS A 1 9 ? -5.569 5.810 -17.832 1.00 0.00 ? ? ? ? ? 9 LYS A H 8 ATOM 16198 H HA . LYS A 1 9 ? -3.902 4.150 -19.551 1.00 0.00 ? ? ? ? ? 9 LYS A HA 8 ATOM 16199 H HB2 . LYS A 1 9 ? -2.928 6.285 -17.712 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 8 ATOM 16200 H HB3 . LYS A 1 9 ? -2.055 4.766 -17.698 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 8 ATOM 16201 H HG2 . LYS A 1 9 ? -0.948 5.560 -19.523 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 8 ATOM 16202 H HG3 . LYS A 1 9 ? -2.404 5.186 -20.423 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 8 ATOM 16203 H HD2 . LYS A 1 9 ? -3.185 7.593 -19.542 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 8 ATOM 16204 H HD3 . LYS A 1 9 ? -1.461 7.855 -19.365 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 8 ATOM 16205 H HE2 . LYS A 1 9 ? -2.821 6.936 -21.945 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 8 ATOM 16206 H HE3 . LYS A 1 9 ? -2.336 8.586 -21.608 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 8 ATOM 16207 H HZ1 . LYS A 1 9 ? -0.739 6.381 -22.397 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 8 ATOM 16208 H HZ2 . LYS A 1 9 ? -0.414 7.979 -22.479 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 8 ATOM 16209 H HZ3 . LYS A 1 9 ? -0.112 7.154 -21.103 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 8 ATOM 16210 N N . PRO A 1 10 ? -3.576 2.461 -17.580 1.00 0.00 ? ? ? ? ? 10 PRO A N 8 ATOM 16211 C CA . PRO A 1 10 ? -3.784 1.368 -16.646 1.00 0.00 ? ? ? ? ? 10 PRO A CA 8 ATOM 16212 C C . PRO A 1 10 ? -3.256 1.727 -15.256 1.00 0.00 ? ? ? ? ? 10 PRO A C 8 ATOM 16213 O O . PRO A 1 10 ? -2.360 2.560 -15.124 1.00 0.00 ? ? ? ? ? 10 PRO A O 8 ATOM 16214 C CB . PRO A 1 10 ? -3.066 0.180 -17.266 1.00 0.00 ? ? ? ? ? 10 PRO A CB 8 ATOM 16215 C CG . PRO A 1 10 ? -2.097 0.762 -18.282 1.00 0.00 ? ? ? ? ? 10 PRO A CG 8 ATOM 16216 C CD . PRO A 1 10 ? -2.482 2.214 -18.514 1.00 0.00 ? ? ? ? ? 10 PRO A CD 8 ATOM 16217 H HA . PRO A 1 10 ? -4.761 1.191 -16.530 1.00 0.00 ? ? ? ? ? 10 PRO A HA 8 ATOM 16218 H HB2 . PRO A 1 10 ? -2.536 -0.396 -16.507 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 8 ATOM 16219 H HB3 . PRO A 1 10 ? -3.773 -0.498 -17.744 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 8 ATOM 16220 H HG2 . PRO A 1 10 ? -1.072 0.693 -17.917 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 8 ATOM 16221 H HG3 . PRO A 1 10 ? -2.141 0.202 -19.216 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 8 ATOM 16222 H HD2 . PRO A 1 10 ? -1.642 2.882 -18.325 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 8 ATOM 16223 H HD3 . PRO A 1 10 ? -2.795 2.381 -19.545 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 8 ATOM 16224 N N . LEU A 1 11 ? -3.833 1.080 -14.254 1.00 0.00 ? ? ? ? ? 11 LEU A N 8 ATOM 16225 C CA . LEU A 1 11 ? -3.431 1.320 -12.878 1.00 0.00 ? ? ? ? ? 11 LEU A CA 8 ATOM 16226 C C . LEU A 1 11 ? -2.088 0.636 -12.616 1.00 0.00 ? ? ? ? ? 11 LEU A C 8 ATOM 16227 O O . LEU A 1 11 ? -1.991 -0.589 -12.664 1.00 0.00 ? ? ? ? ? 11 LEU A O 8 ATOM 16228 C CB . LEU A 1 11 ? -4.539 0.890 -11.914 1.00 0.00 ? ? ? ? ? 11 LEU A CB 8 ATOM 16229 C CG . LEU A 1 11 ? -4.805 1.829 -10.736 1.00 0.00 ? ? ? ? ? 11 LEU A CG 8 ATOM 16230 C CD1 . LEU A 1 11 ? -3.671 1.758 -9.711 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 8 ATOM 16231 C CD2 . LEU A 1 11 ? -5.051 3.260 -11.220 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 8 ATOM 16232 H H . LEU A 1 11 ? -4.560 0.403 -14.369 1.00 0.00 ? ? ? ? ? 11 LEU A H 8 ATOM 16233 H HA . LEU A 1 11 ? -3.301 2.396 -12.759 1.00 0.00 ? ? ? ? ? 11 LEU A HA 8 ATOM 16234 H HB2 . LEU A 1 11 ? -5.463 0.779 -12.480 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 8 ATOM 16235 H HB3 . LEU A 1 11 ? -4.287 -0.094 -11.519 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 8 ATOM 16236 H HG . LEU A 1 11 ? -5.714 1.498 -10.233 1.00 0.00 ? ? ? ? ? 11 LEU A HG 8 ATOM 16237 H HD11 . LEU A 1 11 ? -3.233 0.760 -9.722 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 8 ATOM 16238 H HD12 . LEU A 1 11 ? -2.906 2.493 -9.964 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 8 ATOM 16239 H HD13 . LEU A 1 11 ? -4.065 1.971 -8.717 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 8 ATOM 16240 H HD21 . LEU A 1 11 ? -4.169 3.868 -11.018 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 8 ATOM 16241 H HD22 . LEU A 1 11 ? -5.250 3.251 -12.291 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 8 ATOM 16242 H HD23 . LEU A 1 11 ? -5.909 3.678 -10.694 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 8 ATOM 16243 N N . SER A 1 12 ? -1.085 1.458 -12.344 1.00 0.00 ? ? ? ? ? 12 SER A N 8 ATOM 16244 C CA . SER A 1 12 ? 0.249 0.948 -12.075 1.00 0.00 ? ? ? ? ? 12 SER A CA 8 ATOM 16245 C C . SER A 1 12 ? 0.212 -0.005 -10.878 1.00 0.00 ? ? ? ? ? 12 SER A C 8 ATOM 16246 O O . SER A 1 12 ? -0.383 0.309 -9.848 1.00 0.00 ? ? ? ? ? 12 SER A O 8 ATOM 16247 C CB . SER A 1 12 ? 1.233 2.090 -11.814 1.00 0.00 ? ? ? ? ? 12 SER A CB 8 ATOM 16248 O OG . SER A 1 12 ? 1.048 3.172 -12.723 1.00 0.00 ? ? ? ? ? 12 SER A OG 8 ATOM 16249 H H . SER A 1 12 ? -1.172 2.454 -12.307 1.00 0.00 ? ? ? ? ? 12 SER A H 8 ATOM 16250 H HA . SER A 1 12 ? 0.542 0.415 -12.979 1.00 0.00 ? ? ? ? ? 12 SER A HA 8 ATOM 16251 H HB2 . SER A 1 12 ? 1.110 2.449 -10.793 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 8 ATOM 16252 H HB3 . SER A 1 12 ? 2.253 1.716 -11.900 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 8 ATOM 16253 H HG . SER A 1 12 ? 1.615 3.949 -12.449 1.00 0.00 ? ? ? ? ? 12 SER A HG 8 ATOM 16254 N N . VAL A 1 13 ? 0.856 -1.149 -11.054 1.00 0.00 ? ? ? ? ? 13 VAL A N 8 ATOM 16255 C CA . VAL A 1 13 ? 0.905 -2.150 -10.001 1.00 0.00 ? ? ? ? ? 13 VAL A CA 8 ATOM 16256 C C . VAL A 1 13 ? 2.323 -2.718 -9.910 1.00 0.00 ? ? ? ? ? 13 VAL A C 8 ATOM 16257 O O . VAL A 1 13 ? 2.922 -3.067 -10.926 1.00 0.00 ? ? ? ? ? 13 VAL A O 8 ATOM 16258 C CB . VAL A 1 13 ? -0.155 -3.224 -10.251 1.00 0.00 ? ? ? ? ? 13 VAL A CB 8 ATOM 16259 C CG1 . VAL A 1 13 ? 0.013 -4.396 -9.282 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 8 ATOM 16260 C CG2 . VAL A 1 13 ? -1.564 -2.635 -10.160 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 8 ATOM 16261 H H . VAL A 1 13 ? 1.338 -1.396 -11.895 1.00 0.00 ? ? ? ? ? 13 VAL A H 8 ATOM 16262 H HA . VAL A 1 13 ? 0.666 -1.651 -9.062 1.00 0.00 ? ? ? ? ? 13 VAL A HA 8 ATOM 16263 H HB . VAL A 1 13 ? -0.016 -3.603 -11.263 1.00 0.00 ? ? ? ? ? 13 VAL A HB 8 ATOM 16264 H HG11 . VAL A 1 13 ? -0.955 -4.867 -9.110 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 8 ATOM 16265 H HG12 . VAL A 1 13 ? 0.701 -5.125 -9.710 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 8 ATOM 16266 H HG13 . VAL A 1 13 ? 0.413 -4.031 -8.336 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 8 ATOM 16267 H HG21 . VAL A 1 13 ? -2.067 -2.746 -11.120 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 8 ATOM 16268 H HG22 . VAL A 1 13 ? -2.129 -3.162 -9.391 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 8 ATOM 16269 H HG23 . VAL A 1 13 ? -1.500 -1.577 -9.903 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 8 ATOM 16270 N N . PHE A 1 14 ? 2.817 -2.795 -8.683 1.00 0.00 ? ? ? ? ? 14 PHE A N 8 ATOM 16271 C CA . PHE A 1 14 ? 4.153 -3.316 -8.446 1.00 0.00 ? ? ? ? ? 14 PHE A CA 8 ATOM 16272 C C . PHE A 1 14 ? 4.178 -4.840 -8.576 1.00 0.00 ? ? ? ? ? 14 PHE A C 8 ATOM 16273 O O . PHE A 1 14 ? 3.882 -5.553 -7.618 1.00 0.00 ? ? ? ? ? 14 PHE A O 8 ATOM 16274 C CB . PHE A 1 14 ? 4.535 -2.931 -7.015 1.00 0.00 ? ? ? ? ? 14 PHE A CB 8 ATOM 16275 C CG . PHE A 1 14 ? 5.841 -3.564 -6.529 1.00 0.00 ? ? ? ? ? 14 PHE A CG 8 ATOM 16276 C CD1 . PHE A 1 14 ? 5.821 -4.467 -5.512 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 8 ATOM 16277 C CD2 . PHE A 1 14 ? 7.021 -3.223 -7.113 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 8 ATOM 16278 C CE1 . PHE A 1 14 ? 7.033 -5.054 -5.060 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 8 ATOM 16279 C CE2 . PHE A 1 14 ? 8.232 -3.810 -6.661 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 8 ATOM 16280 C CZ . PHE A 1 14 ? 8.213 -4.713 -5.645 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 8 ATOM 16281 H H . PHE A 1 14 ? 2.323 -2.510 -7.862 1.00 0.00 ? ? ? ? ? 14 PHE A H 8 ATOM 16282 H HA . PHE A 1 14 ? 4.809 -2.878 -9.198 1.00 0.00 ? ? ? ? ? 14 PHE A HA 8 ATOM 16283 H HB2 . PHE A 1 14 ? 4.624 -1.847 -6.953 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 8 ATOM 16284 H HB3 . PHE A 1 14 ? 3.729 -3.225 -6.343 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 8 ATOM 16285 H HD1 . PHE A 1 14 ? 4.876 -4.740 -5.044 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 8 ATOM 16286 H HD2 . PHE A 1 14 ? 7.036 -2.499 -7.928 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 8 ATOM 16287 H HE1 . PHE A 1 14 ? 7.017 -5.777 -4.245 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 8 ATOM 16288 H HE2 . PHE A 1 14 ? 9.178 -3.537 -7.130 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 8 ATOM 16289 H HZ . PHE A 1 14 ? 9.143 -5.163 -5.298 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 8 ATOM 16290 N N . LYS A 1 15 ? 4.534 -5.295 -9.768 1.00 0.00 ? ? ? ? ? 15 LYS A N 8 ATOM 16291 C CA . LYS A 1 15 ? 4.602 -6.721 -10.036 1.00 0.00 ? ? ? ? ? 15 LYS A CA 8 ATOM 16292 C C . LYS A 1 15 ? 5.686 -7.349 -9.158 1.00 0.00 ? ? ? ? ? 15 LYS A C 8 ATOM 16293 O O . LYS A 1 15 ? 6.823 -7.517 -9.595 1.00 0.00 ? ? ? ? ? 15 LYS A O 8 ATOM 16294 C CB . LYS A 1 15 ? 4.796 -6.977 -11.531 1.00 0.00 ? ? ? ? ? 15 LYS A CB 8 ATOM 16295 C CG . LYS A 1 15 ? 3.463 -7.293 -12.212 1.00 0.00 ? ? ? ? ? 15 LYS A CG 8 ATOM 16296 C CD . LYS A 1 15 ? 2.900 -6.057 -12.916 1.00 0.00 ? ? ? ? ? 15 LYS A CD 8 ATOM 16297 C CE . LYS A 1 15 ? 1.449 -5.804 -12.503 1.00 0.00 ? ? ? ? ? 15 LYS A CE 8 ATOM 16298 N NZ . LYS A 1 15 ? 0.529 -6.652 -13.295 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 8 ATOM 16299 H H . LYS A 1 15 ? 4.773 -4.708 -10.542 1.00 0.00 ? ? ? ? ? 15 LYS A H 8 ATOM 16300 H HA . LYS A 1 15 ? 3.640 -7.152 -9.758 1.00 0.00 ? ? ? ? ? 15 LYS A HA 8 ATOM 16301 H HB2 . LYS A 1 15 ? 5.248 -6.103 -11.999 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 8 ATOM 16302 H HB3 . LYS A 1 15 ? 5.488 -7.808 -11.675 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 8 ATOM 16303 H HG2 . LYS A 1 15 ? 3.601 -8.097 -12.935 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 8 ATOM 16304 H HG3 . LYS A 1 15 ? 2.748 -7.651 -11.471 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 8 ATOM 16305 H HD2 . LYS A 1 15 ? 3.509 -5.187 -12.672 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 8 ATOM 16306 H HD3 . LYS A 1 15 ? 2.956 -6.193 -13.996 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 8 ATOM 16307 H HE2 . LYS A 1 15 ? 1.324 -6.016 -11.441 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 8 ATOM 16308 H HE3 . LYS A 1 15 ? 1.201 -4.753 -12.650 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 8 ATOM 16309 H HZ1 . LYS A 1 15 ? -0.257 -6.107 -13.587 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 8 ATOM 16310 H HZ2 . LYS A 1 15 ? 1.009 -7.003 -14.099 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 8 ATOM 16311 H HZ3 . LYS A 1 15 ? 0.215 -7.417 -12.734 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 8 ATOM 16312 N N . GLY A 1 16 ? 5.296 -7.679 -7.936 1.00 0.00 ? ? ? ? ? 16 GLY A N 8 ATOM 16313 C CA . GLY A 1 16 ? 6.220 -8.285 -6.993 1.00 0.00 ? ? ? ? ? 16 GLY A CA 8 ATOM 16314 C C . GLY A 1 16 ? 6.475 -9.753 -7.341 1.00 0.00 ? ? ? ? ? 16 GLY A C 8 ATOM 16315 O O . GLY A 1 16 ? 5.639 -10.400 -7.970 1.00 0.00 ? ? ? ? ? 16 GLY A O 8 ATOM 16316 H H . GLY A 1 16 ? 4.369 -7.539 -7.588 1.00 0.00 ? ? ? ? ? 16 GLY A H 8 ATOM 16317 H HA2 . GLY A 1 16 ? 7.163 -7.738 -6.999 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 8 ATOM 16318 H HA3 . GLY A 1 16 ? 5.816 -8.212 -5.983 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 8 ATOM 16319 N N . PRO A 1 17 ? 7.664 -10.249 -6.906 1.00 0.00 ? ? ? ? ? 17 PRO A N 8 ATOM 16320 C CA . PRO A 1 17 ? 8.040 -11.629 -7.165 1.00 0.00 ? ? ? ? ? 17 PRO A CA 8 ATOM 16321 C C . PRO A 1 17 ? 7.268 -12.587 -6.255 1.00 0.00 ? ? ? ? ? 17 PRO A C 8 ATOM 16322 O O . PRO A 1 17 ? 7.182 -13.781 -6.536 1.00 0.00 ? ? ? ? ? 17 PRO A O 8 ATOM 16323 C CB . PRO A 1 17 ? 9.542 -11.677 -6.939 1.00 0.00 ? ? ? ? ? 17 PRO A CB 8 ATOM 16324 C CG . PRO A 1 17 ? 9.880 -10.444 -6.116 1.00 0.00 ? ? ? ? ? 17 PRO A CG 8 ATOM 16325 C CD . PRO A 1 17 ? 8.679 -9.513 -6.158 1.00 0.00 ? ? ? ? ? 17 PRO A CD 8 ATOM 16326 H HA . PRO A 1 17 ? 7.797 -11.885 -8.100 1.00 0.00 ? ? ? ? ? 17 PRO A HA 8 ATOM 16327 H HB2 . PRO A 1 17 ? 9.829 -12.588 -6.414 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 8 ATOM 16328 H HB3 . PRO A 1 17 ? 10.080 -11.672 -7.887 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 8 ATOM 16329 H HG2 . PRO A 1 17 ? 10.110 -10.723 -5.088 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 8 ATOM 16330 H HG3 . PRO A 1 17 ? 10.763 -9.947 -6.517 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 8 ATOM 16331 H HD2 . PRO A 1 17 ? 8.332 -9.268 -5.154 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 8 ATOM 16332 H HD3 . PRO A 1 17 ? 8.926 -8.571 -6.648 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 8 ATOM 16333 N N . LEU A 1 18 ? 6.726 -12.027 -5.184 1.00 0.00 ? ? ? ? ? 18 LEU A N 8 ATOM 16334 C CA . LEU A 1 18 ? 5.964 -12.817 -4.231 1.00 0.00 ? ? ? ? ? 18 LEU A CA 8 ATOM 16335 C C . LEU A 1 18 ? 4.576 -12.198 -4.056 1.00 0.00 ? ? ? ? ? 18 LEU A C 8 ATOM 16336 O O . LEU A 1 18 ? 3.576 -12.775 -4.481 1.00 0.00 ? ? ? ? ? 18 LEU A O 8 ATOM 16337 C CB . LEU A 1 18 ? 6.739 -12.971 -2.921 1.00 0.00 ? ? ? ? ? 18 LEU A CB 8 ATOM 16338 C CG . LEU A 1 18 ? 8.258 -12.820 -3.018 1.00 0.00 ? ? ? ? ? 18 LEU A CG 8 ATOM 16339 C CD1 . LEU A 1 18 ? 8.866 -12.499 -1.652 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 8 ATOM 16340 C CD2 . LEU A 1 18 ? 8.893 -14.060 -3.652 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 8 ATOM 16341 H H . LEU A 1 18 ? 6.801 -11.055 -4.962 1.00 0.00 ? ? ? ? ? 18 LEU A H 8 ATOM 16342 H HA . LEU A 1 18 ? 5.846 -13.815 -4.654 1.00 0.00 ? ? ? ? ? 18 LEU A HA 8 ATOM 16343 H HB2 . LEU A 1 18 ? 6.365 -12.231 -2.212 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 8 ATOM 16344 H HB3 . LEU A 1 18 ? 6.517 -13.953 -2.503 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 8 ATOM 16345 H HG . LEU A 1 18 ? 8.477 -11.976 -3.674 1.00 0.00 ? ? ? ? ? 18 LEU A HG 8 ATOM 16346 H HD11 . LEU A 1 18 ? 9.895 -12.162 -1.782 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 8 ATOM 16347 H HD12 . LEU A 1 18 ? 8.284 -11.713 -1.170 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 8 ATOM 16348 H HD13 . LEU A 1 18 ? 8.853 -13.394 -1.029 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 8 ATOM 16349 H HD21 . LEU A 1 18 ? 9.325 -14.685 -2.871 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 8 ATOM 16350 H HD22 . LEU A 1 18 ? 8.130 -14.624 -4.188 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 8 ATOM 16351 H HD23 . LEU A 1 18 ? 9.675 -13.753 -4.347 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 8 ATOM 16352 N N . LEU A 1 19 ? 4.559 -11.030 -3.430 1.00 0.00 ? ? ? ? ? 19 LEU A N 8 ATOM 16353 C CA . LEU A 1 19 ? 3.310 -10.326 -3.193 1.00 0.00 ? ? ? ? ? 19 LEU A CA 8 ATOM 16354 C C . LEU A 1 19 ? 3.255 -9.083 -4.083 1.00 0.00 ? ? ? ? ? 19 LEU A C 8 ATOM 16355 O O . LEU A 1 19 ? 4.190 -8.285 -4.099 1.00 0.00 ? ? ? ? ? 19 LEU A O 8 ATOM 16356 C CB . LEU A 1 19 ? 3.139 -10.025 -1.703 1.00 0.00 ? ? ? ? ? 19 LEU A CB 8 ATOM 16357 C CG . LEU A 1 19 ? 1.737 -10.245 -1.131 1.00 0.00 ? ? ? ? ? 19 LEU A CG 8 ATOM 16358 C CD1 . LEU A 1 19 ? 0.662 -9.868 -2.152 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 8 ATOM 16359 C CD2 . LEU A 1 19 ? 1.570 -11.680 -0.627 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 8 ATOM 16360 H H . LEU A 1 19 ? 5.376 -10.568 -3.087 1.00 0.00 ? ? ? ? ? 19 LEU A H 8 ATOM 16361 H HA . LEU A 1 19 ? 2.499 -10.994 -3.482 1.00 0.00 ? ? ? ? ? 19 LEU A HA 8 ATOM 16362 H HB2 . LEU A 1 19 ? 3.839 -10.645 -1.144 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 8 ATOM 16363 H HB3 . LEU A 1 19 ? 3.422 -8.987 -1.528 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 8 ATOM 16364 H HG . LEU A 1 19 ? 1.611 -9.586 -0.272 1.00 0.00 ? ? ? ? ? 19 LEU A HG 8 ATOM 16365 H HD11 . LEU A 1 19 ? 0.898 -8.896 -2.586 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 8 ATOM 16366 H HD12 . LEU A 1 19 ? 0.631 -10.620 -2.941 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 8 ATOM 16367 H HD13 . LEU A 1 19 ? -0.308 -9.819 -1.658 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 8 ATOM 16368 H HD21 . LEU A 1 19 ? 2.385 -12.296 -1.007 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 8 ATOM 16369 H HD22 . LEU A 1 19 ? 1.588 -11.687 0.463 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 8 ATOM 16370 H HD23 . LEU A 1 19 ? 0.618 -12.080 -0.977 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 8 ATOM 16371 N N . HIS A 1 20 ? 2.148 -8.957 -4.801 1.00 0.00 ? ? ? ? ? 20 HIS A N 8 ATOM 16372 C CA . HIS A 1 20 ? 1.959 -7.824 -5.690 1.00 0.00 ? ? ? ? ? 20 HIS A CA 8 ATOM 16373 C C . HIS A 1 20 ? 1.443 -6.625 -4.892 1.00 0.00 ? ? ? ? ? 20 HIS A C 8 ATOM 16374 O O . HIS A 1 20 ? 0.381 -6.696 -4.274 1.00 0.00 ? ? ? ? ? 20 HIS A O 8 ATOM 16375 C CB . HIS A 1 20 ? 1.043 -8.197 -6.858 1.00 0.00 ? ? ? ? ? 20 HIS A CB 8 ATOM 16376 C CG . HIS A 1 20 ? 1.765 -8.808 -8.034 1.00 0.00 ? ? ? ? ? 20 HIS A CG 8 ATOM 16377 N ND1 . HIS A 1 20 ? 1.301 -8.707 -9.334 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 8 ATOM 16378 C CD2 . HIS A 1 20 ? 2.923 -9.527 -8.093 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 8 ATOM 16379 C CE1 . HIS A 1 20 ? 2.149 -9.341 -10.131 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 8 ATOM 16380 N NE2 . HIS A 1 20 ? 3.153 -9.850 -9.360 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 8 ATOM 16381 H H . HIS A 1 20 ? 1.392 -9.610 -4.782 1.00 0.00 ? ? ? ? ? 20 HIS A H 8 ATOM 16382 H HA . HIS A 1 20 ? 2.938 -7.581 -6.101 1.00 0.00 ? ? ? ? ? 20 HIS A HA 8 ATOM 16383 H HB2 . HIS A 1 20 ? 0.288 -8.899 -6.504 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 8 ATOM 16384 H HB3 . HIS A 1 20 ? 0.516 -7.304 -7.193 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 8 ATOM 16385 H HD1 . HIS A 1 20 ? 0.468 -8.236 -9.623 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 8 ATOM 16386 H HD2 . HIS A 1 20 ? 3.552 -9.793 -7.244 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 8 ATOM 16387 H HE1 . HIS A 1 20 ? 2.059 -9.440 -11.213 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 8 ATOM 16388 N N . ILE A 1 21 ? 2.218 -5.551 -4.930 1.00 0.00 ? ? ? ? ? 21 ILE A N 8 ATOM 16389 C CA . ILE A 1 21 ? 1.853 -4.339 -4.218 1.00 0.00 ? ? ? ? ? 21 ILE A CA 8 ATOM 16390 C C . ILE A 1 21 ? 1.105 -3.400 -5.167 1.00 0.00 ? ? ? ? ? 21 ILE A C 8 ATOM 16391 O O . ILE A 1 21 ? 1.507 -3.226 -6.317 1.00 0.00 ? ? ? ? ? 21 ILE A O 8 ATOM 16392 C CB . ILE A 1 21 ? 3.086 -3.705 -3.571 1.00 0.00 ? ? ? ? ? 21 ILE A CB 8 ATOM 16393 C CG1 . ILE A 1 21 ? 3.925 -4.757 -2.843 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 8 ATOM 16394 C CG2 . ILE A 1 21 ? 2.690 -2.550 -2.649 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 8 ATOM 16395 C CD1 . ILE A 1 21 ? 3.561 -4.818 -1.358 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 8 ATOM 16396 H H . ILE A 1 21 ? 3.080 -5.501 -5.435 1.00 0.00 ? ? ? ? ? 21 ILE A H 8 ATOM 16397 H HA . ILE A 1 21 ? 1.177 -4.624 -3.411 1.00 0.00 ? ? ? ? ? 21 ILE A HA 8 ATOM 16398 H HB . ILE A 1 21 ? 3.709 -3.287 -4.361 1.00 0.00 ? ? ? ? ? 21 ILE A HB 8 ATOM 16399 H HG12 . ILE A 1 21 ? 3.766 -5.734 -3.300 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 8 ATOM 16400 H HG13 . ILE A 1 21 ? 4.984 -4.522 -2.952 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 8 ATOM 16401 H HG21 . ILE A 1 21 ? 2.697 -1.617 -3.212 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 8 ATOM 16402 H HG22 . ILE A 1 21 ? 1.689 -2.727 -2.254 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 8 ATOM 16403 H HG23 . ILE A 1 21 ? 3.400 -2.483 -1.825 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 8 ATOM 16404 H HD11 . ILE A 1 21 ? 3.739 -5.825 -0.981 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 8 ATOM 16405 H HD12 . ILE A 1 21 ? 4.176 -4.109 -0.804 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 8 ATOM 16406 H HD13 . ILE A 1 21 ? 2.509 -4.563 -1.232 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 8 ATOM 16407 N N . SER A 1 22 ? 0.032 -2.820 -4.651 1.00 0.00 ? ? ? ? ? 22 SER A N 8 ATOM 16408 C CA . SER A 1 22 ? -0.775 -1.903 -5.438 1.00 0.00 ? ? ? ? ? 22 SER A CA 8 ATOM 16409 C C . SER A 1 22 ? -1.323 -0.789 -4.545 1.00 0.00 ? ? ? ? ? 22 SER A C 8 ATOM 16410 O O . SER A 1 22 ? -1.904 -1.058 -3.495 1.00 0.00 ? ? ? ? ? 22 SER A O 8 ATOM 16411 C CB . SER A 1 22 ? -1.923 -2.638 -6.134 1.00 0.00 ? ? ? ? ? 22 SER A CB 8 ATOM 16412 O OG . SER A 1 22 ? -2.185 -2.111 -7.432 1.00 0.00 ? ? ? ? ? 22 SER A OG 8 ATOM 16413 H H . SER A 1 22 ? -0.288 -2.967 -3.715 1.00 0.00 ? ? ? ? ? 22 SER A H 8 ATOM 16414 H HA . SER A 1 22 ? -0.098 -1.495 -6.189 1.00 0.00 ? ? ? ? ? 22 SER A HA 8 ATOM 16415 H HB2 . SER A 1 22 ? -1.679 -3.697 -6.215 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 8 ATOM 16416 H HB3 . SER A 1 22 ? -2.823 -2.565 -5.524 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 8 ATOM 16417 H HG . SER A 1 22 ? -1.325 -1.888 -7.890 1.00 0.00 ? ? ? ? ? 22 SER A HG 8 ATOM 16418 N N . PRO A 1 23 ? -1.112 0.473 -5.006 1.00 0.00 ? ? ? ? ? 23 PRO A N 8 ATOM 16419 C CA . PRO A 1 23 ? -0.414 0.705 -6.260 1.00 0.00 ? ? ? ? ? 23 PRO A CA 8 ATOM 16420 C C . PRO A 1 23 ? 1.090 0.475 -6.100 1.00 0.00 ? ? ? ? ? 23 PRO A C 8 ATOM 16421 O O . PRO A 1 23 ? 1.526 -0.170 -5.148 1.00 0.00 ? ? ? ? ? 23 PRO A O 8 ATOM 16422 C CB . PRO A 1 23 ? -0.759 2.135 -6.643 1.00 0.00 ? ? ? ? ? 23 PRO A CB 8 ATOM 16423 C CG . PRO A 1 23 ? -1.253 2.801 -5.369 1.00 0.00 ? ? ? ? ? 23 PRO A CG 8 ATOM 16424 C CD . PRO A 1 23 ? -1.531 1.708 -4.350 1.00 0.00 ? ? ? ? ? 23 PRO A CD 8 ATOM 16425 H HA . PRO A 1 23 ? -0.719 0.052 -6.953 1.00 0.00 ? ? ? ? ? 23 PRO A HA 8 ATOM 16426 H HB2 . PRO A 1 23 ? 0.113 2.653 -7.042 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 8 ATOM 16427 H HB3 . PRO A 1 23 ? -1.525 2.158 -7.418 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 8 ATOM 16428 H HG2 . PRO A 1 23 ? -0.506 3.497 -4.988 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 8 ATOM 16429 H HG3 . PRO A 1 23 ? -2.156 3.379 -5.566 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 8 ATOM 16430 H HD2 . PRO A 1 23 ? -0.973 1.875 -3.428 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 8 ATOM 16431 H HD3 . PRO A 1 23 ? -2.587 1.676 -4.082 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 8 ATOM 16432 N N . ALA A 1 24 ? 1.843 1.015 -7.048 1.00 0.00 ? ? ? ? ? 24 ALA A N 8 ATOM 16433 C CA . ALA A 1 24 ? 3.289 0.877 -7.024 1.00 0.00 ? ? ? ? ? 24 ALA A CA 8 ATOM 16434 C C . ALA A 1 24 ? 3.888 1.981 -6.150 1.00 0.00 ? ? ? ? ? 24 ALA A C 8 ATOM 16435 O O . ALA A 1 24 ? 3.774 1.939 -4.926 1.00 0.00 ? ? ? ? ? 24 ALA A O 8 ATOM 16436 C CB . ALA A 1 24 ? 3.828 0.909 -8.456 1.00 0.00 ? ? ? ? ? 24 ALA A CB 8 ATOM 16437 H H . ALA A 1 24 ? 1.481 1.539 -7.819 1.00 0.00 ? ? ? ? ? 24 ALA A H 8 ATOM 16438 H HA . ALA A 1 24 ? 3.523 -0.092 -6.583 1.00 0.00 ? ? ? ? ? 24 ALA A HA 8 ATOM 16439 H HB1 . ALA A 1 24 ? 4.889 1.159 -8.439 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 8 ATOM 16440 H HB2 . ALA A 1 24 ? 3.692 -0.069 -8.917 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 8 ATOM 16441 H HB3 . ALA A 1 24 ? 3.287 1.661 -9.031 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 8 ATOM 16442 N N . GLU A 1 25 ? 4.515 2.942 -6.813 1.00 0.00 ? ? ? ? ? 25 GLU A N 8 ATOM 16443 C CA . GLU A 1 25 ? 5.132 4.054 -6.112 1.00 0.00 ? ? ? ? ? 25 GLU A CA 8 ATOM 16444 C C . GLU A 1 25 ? 4.231 5.289 -6.177 1.00 0.00 ? ? ? ? ? 25 GLU A C 8 ATOM 16445 O O . GLU A 1 25 ? 4.594 6.297 -6.782 1.00 0.00 ? ? ? ? ? 25 GLU A O 8 ATOM 16446 C CB . GLU A 1 25 ? 6.520 4.359 -6.681 1.00 0.00 ? ? ? ? ? 25 GLU A CB 8 ATOM 16447 C CG . GLU A 1 25 ? 6.419 4.916 -8.103 1.00 0.00 ? ? ? ? ? 25 GLU A CG 8 ATOM 16448 C CD . GLU A 1 25 ? 7.377 4.187 -9.047 1.00 0.00 ? ? ? ? ? 25 GLU A CD 8 ATOM 16449 O OE1 . GLU A 1 25 ? 6.866 3.429 -9.899 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 8 ATOM 16450 O OE2 . GLU A 1 25 ? 8.599 4.403 -8.894 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 8 ATOM 16451 H H . GLU A 1 25 ? 4.603 2.968 -7.809 1.00 0.00 ? ? ? ? ? 25 GLU A H 8 ATOM 16452 H HA . GLU A 1 25 ? 5.235 3.725 -5.079 1.00 0.00 ? ? ? ? ? 25 GLU A HA 8 ATOM 16453 H HB2 . GLU A 1 25 ? 7.030 5.077 -6.040 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 8 ATOM 16454 H HB3 . GLU A 1 25 ? 7.122 3.450 -6.685 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 8 ATOM 16455 H HG2 . GLU A 1 25 ? 5.397 4.814 -8.466 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 8 ATOM 16456 H HG3 . GLU A 1 25 ? 6.650 5.981 -8.096 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 8 ATOM 16457 N N . GLU A 1 26 ? 3.072 5.169 -5.546 1.00 0.00 ? ? ? ? ? 26 GLU A N 8 ATOM 16458 C CA . GLU A 1 26 ? 2.115 6.263 -5.524 1.00 0.00 ? ? ? ? ? 26 GLU A CA 8 ATOM 16459 C C . GLU A 1 26 ? 1.070 6.032 -4.431 1.00 0.00 ? ? ? ? ? 26 GLU A C 8 ATOM 16460 O O . GLU A 1 26 ? 0.708 4.892 -4.145 1.00 0.00 ? ? ? ? ? 26 GLU A O 8 ATOM 16461 C CB . GLU A 1 26 ? 1.451 6.438 -6.891 1.00 0.00 ? ? ? ? ? 26 GLU A CB 8 ATOM 16462 C CG . GLU A 1 26 ? 0.234 5.520 -7.030 1.00 0.00 ? ? ? ? ? 26 GLU A CG 8 ATOM 16463 C CD . GLU A 1 26 ? -1.058 6.271 -6.704 1.00 0.00 ? ? ? ? ? 26 GLU A CD 8 ATOM 16464 O OE1 . GLU A 1 26 ? -1.264 6.553 -5.503 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 8 ATOM 16465 O OE2 . GLU A 1 26 ? -1.812 6.547 -7.662 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 8 ATOM 16466 H H . GLU A 1 26 ? 2.784 4.346 -5.056 1.00 0.00 ? ? ? ? ? 26 GLU A H 8 ATOM 16467 H HA . GLU A 1 26 ? 2.700 7.154 -5.294 1.00 0.00 ? ? ? ? ? 26 GLU A HA 8 ATOM 16468 H HB2 . GLU A 1 26 ? 1.145 7.476 -7.020 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 8 ATOM 16469 H HB3 . GLU A 1 26 ? 2.170 6.216 -7.680 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 8 ATOM 16470 H HG2 . GLU A 1 26 ? 0.185 5.128 -8.046 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 8 ATOM 16471 H HG3 . GLU A 1 26 ? 0.341 4.665 -6.363 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 8 ATOM 16472 N N . LEU A 1 27 ? 0.614 7.132 -3.851 1.00 0.00 ? ? ? ? ? 27 LEU A N 8 ATOM 16473 C CA . LEU A 1 27 ? -0.383 7.063 -2.796 1.00 0.00 ? ? ? ? ? 27 LEU A CA 8 ATOM 16474 C C . LEU A 1 27 ? -1.280 8.301 -2.866 1.00 0.00 ? ? ? ? ? 27 LEU A C 8 ATOM 16475 O O . LEU A 1 27 ? -0.794 9.429 -2.799 1.00 0.00 ? ? ? ? ? 27 LEU A O 8 ATOM 16476 C CB . LEU A 1 27 ? 0.289 6.867 -1.435 1.00 0.00 ? ? ? ? ? 27 LEU A CB 8 ATOM 16477 C CG . LEU A 1 27 ? -0.294 5.762 -0.553 1.00 0.00 ? ? ? ? ? 27 LEU A CG 8 ATOM 16478 C CD1 . LEU A 1 27 ? -0.838 4.611 -1.402 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 8 ATOM 16479 C CD2 . LEU A 1 27 ? 0.734 5.280 0.473 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 8 ATOM 16480 H H . LEU A 1 27 ? 0.913 8.056 -4.089 1.00 0.00 ? ? ? ? ? 27 LEU A H 8 ATOM 16481 H HA . LEU A 1 27 ? -0.996 6.182 -2.983 1.00 0.00 ? ? ? ? ? 27 LEU A HA 8 ATOM 16482 H HB2 . LEU A 1 27 ? 1.345 6.654 -1.601 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 8 ATOM 16483 H HB3 . LEU A 1 27 ? 0.236 7.808 -0.887 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 8 ATOM 16484 H HG . LEU A 1 27 ? -1.134 6.176 0.004 1.00 0.00 ? ? ? ? ? 27 LEU A HG 8 ATOM 16485 H HD11 . LEU A 1 27 ? -0.901 3.709 -0.794 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 8 ATOM 16486 H HD12 . LEU A 1 27 ? -1.831 4.870 -1.772 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 8 ATOM 16487 H HD13 . LEU A 1 27 ? -0.171 4.436 -2.246 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 8 ATOM 16488 H HD21 . LEU A 1 27 ? 1.586 5.960 0.480 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 8 ATOM 16489 H HD22 . LEU A 1 27 ? 0.278 5.260 1.463 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 8 ATOM 16490 H HD23 . LEU A 1 27 ? 1.070 4.278 0.207 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 8 ATOM 16491 N N . TYR A 1 28 ? -2.574 8.049 -3.000 1.00 0.00 ? ? ? ? ? 28 TYR A N 8 ATOM 16492 C CA . TYR A 1 28 ? -3.543 9.128 -3.080 1.00 0.00 ? ? ? ? ? 28 TYR A CA 8 ATOM 16493 C C . TYR A 1 28 ? -4.578 9.021 -1.959 1.00 0.00 ? ? ? ? ? 28 TYR A C 8 ATOM 16494 O O . TYR A 1 28 ? -5.493 8.203 -2.031 1.00 0.00 ? ? ? ? ? 28 TYR A O 8 ATOM 16495 C CB . TYR A 1 28 ? -4.249 8.962 -4.428 1.00 0.00 ? ? ? ? ? 28 TYR A CB 8 ATOM 16496 C CG . TYR A 1 28 ? -3.630 9.785 -5.560 1.00 0.00 ? ? ? ? ? 28 TYR A CG 8 ATOM 16497 C CD1 . TYR A 1 28 ? -3.261 9.168 -6.738 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 8 ATOM 16498 C CD2 . TYR A 1 28 ? -3.442 11.143 -5.403 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 8 ATOM 16499 C CE1 . TYR A 1 28 ? -2.679 9.942 -7.804 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 8 ATOM 16500 C CE2 . TYR A 1 28 ? -2.860 11.917 -6.469 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 8 ATOM 16501 C CZ . TYR A 1 28 ? -2.507 11.278 -7.617 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 8 ATOM 16502 O OH . TYR A 1 28 ? -1.957 12.009 -8.623 1.00 0.00 ? ? ? ? ? 28 TYR A OH 8 ATOM 16503 H H . TYR A 1 28 ? -2.961 7.128 -3.054 1.00 0.00 ? ? ? ? ? 28 TYR A H 8 ATOM 16504 H HA . TYR A 1 28 ? -3.005 10.071 -2.979 1.00 0.00 ? ? ? ? ? 28 TYR A HA 8 ATOM 16505 H HB2 . TYR A 1 28 ? -4.233 7.909 -4.707 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 8 ATOM 16506 H HB3 . TYR A 1 28 ? -5.295 9.247 -4.315 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 8 ATOM 16507 H HD1 . TYR A 1 28 ? -3.409 8.095 -6.862 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 8 ATOM 16508 H HD2 . TYR A 1 28 ? -3.734 11.630 -4.472 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 8 ATOM 16509 H HE1 . TYR A 1 28 ? -2.382 9.468 -8.739 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 8 ATOM 16510 H HE2 . TYR A 1 28 ? -2.706 12.990 -6.358 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 8 ATOM 16511 H HH . TYR A 1 28 ? -1.213 11.496 -9.052 1.00 0.00 ? ? ? ? ? 28 TYR A HH 8 ATOM 16512 N N . PHE A 1 29 ? -4.397 9.858 -0.948 1.00 0.00 ? ? ? ? ? 29 PHE A N 8 ATOM 16513 C CA . PHE A 1 29 ? -5.304 9.867 0.187 1.00 0.00 ? ? ? ? ? 29 PHE A CA 8 ATOM 16514 C C . PHE A 1 29 ? -6.508 10.774 -0.080 1.00 0.00 ? ? ? ? ? 29 PHE A C 8 ATOM 16515 O O . PHE A 1 29 ? -6.453 11.976 0.175 1.00 0.00 ? ? ? ? ? 29 PHE A O 8 ATOM 16516 C CB . PHE A 1 29 ? -4.521 10.418 1.380 1.00 0.00 ? ? ? ? ? 29 PHE A CB 8 ATOM 16517 C CG . PHE A 1 29 ? -3.472 9.453 1.936 1.00 0.00 ? ? ? ? ? 29 PHE A CG 8 ATOM 16518 C CD1 . PHE A 1 29 ? -2.443 9.041 1.148 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 8 ATOM 16519 C CD2 . PHE A 1 29 ? -3.570 9.005 3.216 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 8 ATOM 16520 C CE1 . PHE A 1 29 ? -1.469 8.145 1.663 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 8 ATOM 16521 C CE2 . PHE A 1 29 ? -2.596 8.109 3.731 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 8 ATOM 16522 C CZ . PHE A 1 29 ? -1.567 7.698 2.944 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 8 ATOM 16523 H H . PHE A 1 29 ? -3.650 10.521 -0.897 1.00 0.00 ? ? ? ? ? 29 PHE A H 8 ATOM 16524 H HA . PHE A 1 29 ? -5.648 8.844 0.335 1.00 0.00 ? ? ? ? ? 29 PHE A HA 8 ATOM 16525 H HB2 . PHE A 1 29 ? -4.027 11.343 1.083 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 8 ATOM 16526 H HB3 . PHE A 1 29 ? -5.222 10.673 2.175 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 8 ATOM 16527 H HD1 . PHE A 1 29 ? -2.365 9.399 0.122 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 8 ATOM 16528 H HD2 . PHE A 1 29 ? -4.395 9.335 3.847 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 8 ATOM 16529 H HE1 . PHE A 1 29 ? -0.644 7.815 1.032 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 8 ATOM 16530 H HE2 . PHE A 1 29 ? -2.675 7.751 4.758 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 8 ATOM 16531 H HZ . PHE A 1 29 ? -0.820 7.010 3.340 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 8 ATOM 16532 N N . GLY A 1 30 ? -7.567 10.162 -0.590 1.00 0.00 ? ? ? ? ? 30 GLY A N 8 ATOM 16533 C CA . GLY A 1 30 ? -8.782 10.898 -0.894 1.00 0.00 ? ? ? ? ? 30 GLY A CA 8 ATOM 16534 C C . GLY A 1 30 ? -10.003 10.228 -0.260 1.00 0.00 ? ? ? ? ? 30 GLY A C 8 ATOM 16535 O O . GLY A 1 30 ? -9.885 9.167 0.350 1.00 0.00 ? ? ? ? ? 30 GLY A O 8 ATOM 16536 H H . GLY A 1 30 ? -7.603 9.184 -0.794 1.00 0.00 ? ? ? ? ? 30 GLY A H 8 ATOM 16537 H HA2 . GLY A 1 30 ? -8.693 11.921 -0.528 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 8 ATOM 16538 H HA3 . GLY A 1 30 ? -8.915 10.957 -1.975 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 8 ATOM 16539 N N . SER A 1 31 ? -11.146 10.876 -0.426 1.00 0.00 ? ? ? ? ? 31 SER A N 8 ATOM 16540 C CA . SER A 1 31 ? -12.387 10.357 0.122 1.00 0.00 ? ? ? ? ? 31 SER A CA 8 ATOM 16541 C C . SER A 1 31 ? -13.194 9.660 -0.976 1.00 0.00 ? ? ? ? ? 31 SER A C 8 ATOM 16542 O O . SER A 1 31 ? -13.491 10.260 -2.008 1.00 0.00 ? ? ? ? ? 31 SER A O 8 ATOM 16543 C CB . SER A 1 31 ? -13.216 11.472 0.763 1.00 0.00 ? ? ? ? ? 31 SER A CB 8 ATOM 16544 O OG . SER A 1 31 ? -12.398 12.423 1.439 1.00 0.00 ? ? ? ? ? 31 SER A OG 8 ATOM 16545 H H . SER A 1 31 ? -11.233 11.739 -0.924 1.00 0.00 ? ? ? ? ? 31 SER A H 8 ATOM 16546 H HA . SER A 1 31 ? -12.087 9.642 0.888 1.00 0.00 ? ? ? ? ? 31 SER A HA 8 ATOM 16547 H HB2 . SER A 1 31 ? -13.800 11.977 -0.006 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 8 ATOM 16548 H HB3 . SER A 1 31 ? -13.925 11.037 1.468 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 8 ATOM 16549 H HG . SER A 1 31 ? -12.963 13.169 1.792 1.00 0.00 ? ? ? ? ? 31 SER A HG 8 ATOM 16550 N N . ILE A 1 32 ? -13.525 8.404 -0.716 1.00 0.00 ? ? ? ? ? 32 ILE A N 8 ATOM 16551 C CA . ILE A 1 32 ? -14.291 7.619 -1.670 1.00 0.00 ? ? ? ? ? 32 ILE A CA 8 ATOM 16552 C C . ILE A 1 32 ? -15.670 8.255 -1.856 1.00 0.00 ? ? ? ? ? 32 ILE A C 8 ATOM 16553 O O . ILE A 1 32 ? -15.988 8.751 -2.936 1.00 0.00 ? ? ? ? ? 32 ILE A O 8 ATOM 16554 C CB . ILE A 1 32 ? -14.343 6.153 -1.237 1.00 0.00 ? ? ? ? ? 32 ILE A CB 8 ATOM 16555 C CG1 . ILE A 1 32 ? -12.946 5.530 -1.238 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 8 ATOM 16556 C CG2 . ILE A 1 32 ? -15.324 5.360 -2.104 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 8 ATOM 16557 C CD1 . ILE A 1 32 ? -12.877 4.335 -0.285 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 8 ATOM 16558 H H . ILE A 1 32 ? -13.279 7.923 0.125 1.00 0.00 ? ? ? ? ? 32 ILE A H 8 ATOM 16559 H HA . ILE A 1 32 ? -13.762 7.656 -2.622 1.00 0.00 ? ? ? ? ? 32 ILE A HA 8 ATOM 16560 H HB . ILE A 1 32 ? -14.714 6.112 -0.213 1.00 0.00 ? ? ? ? ? 32 ILE A HB 8 ATOM 16561 H HG12 . ILE A 1 32 ? -12.687 5.210 -2.247 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 8 ATOM 16562 H HG13 . ILE A 1 32 ? -12.210 6.279 -0.942 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 8 ATOM 16563 H HG21 . ILE A 1 32 ? -15.757 6.019 -2.857 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 8 ATOM 16564 H HG22 . ILE A 1 32 ? -14.796 4.543 -2.596 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 8 ATOM 16565 H HG23 . ILE A 1 32 ? -16.118 4.955 -1.477 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 8 ATOM 16566 H HD11 . ILE A 1 32 ? -12.131 4.528 0.486 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 8 ATOM 16567 H HD12 . ILE A 1 32 ? -13.851 4.187 0.182 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 8 ATOM 16568 H HD13 . ILE A 1 32 ? -12.601 3.441 -0.843 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 8 ATOM 16569 N N . GLU A 1 33 ? -16.451 8.221 -0.786 1.00 0.00 ? ? ? ? ? 33 GLU A N 8 ATOM 16570 C CA . GLU A 1 33 ? -17.788 8.788 -0.818 1.00 0.00 ? ? ? ? ? 33 GLU A CA 8 ATOM 16571 C C . GLU A 1 33 ? -18.070 9.557 0.474 1.00 0.00 ? ? ? ? ? 33 GLU A C 8 ATOM 16572 O O . GLU A 1 33 ? -18.261 10.772 0.449 1.00 0.00 ? ? ? ? ? 33 GLU A O 8 ATOM 16573 C CB . GLU A 1 33 ? -18.840 7.701 -1.049 1.00 0.00 ? ? ? ? ? 33 GLU A CB 8 ATOM 16574 C CG . GLU A 1 33 ? -19.323 7.706 -2.501 1.00 0.00 ? ? ? ? ? 33 GLU A CG 8 ATOM 16575 C CD . GLU A 1 33 ? -20.181 6.474 -2.797 1.00 0.00 ? ? ? ? ? 33 GLU A CD 8 ATOM 16576 O OE1 . GLU A 1 33 ? -19.630 5.531 -3.405 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 8 ATOM 16577 O OE2 . GLU A 1 33 ? -21.369 6.503 -2.409 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 8 ATOM 16578 H H . GLU A 1 33 ? -16.184 7.816 0.088 1.00 0.00 ? ? ? ? ? 33 GLU A H 8 ATOM 16579 H HA . GLU A 1 33 ? -17.792 9.474 -1.665 1.00 0.00 ? ? ? ? ? 33 GLU A HA 8 ATOM 16580 H HB2 . GLU A 1 33 ? -18.419 6.726 -0.805 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 8 ATOM 16581 H HB3 . GLU A 1 33 ? -19.685 7.860 -0.380 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 8 ATOM 16582 H HG2 . GLU A 1 33 ? -19.900 8.610 -2.693 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 8 ATOM 16583 H HG3 . GLU A 1 33 ? -18.465 7.726 -3.173 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 8 ATOM 16584 N N . SER A 1 34 ? -18.087 8.818 1.573 1.00 0.00 ? ? ? ? ? 34 SER A N 8 ATOM 16585 C CA . SER A 1 34 ? -18.342 9.414 2.873 1.00 0.00 ? ? ? ? ? 34 SER A CA 8 ATOM 16586 C C . SER A 1 34 ? -17.143 9.189 3.797 1.00 0.00 ? ? ? ? ? 34 SER A C 8 ATOM 16587 O O . SER A 1 34 ? -17.260 9.320 5.014 1.00 0.00 ? ? ? ? ? 34 SER A O 8 ATOM 16588 C CB . SER A 1 34 ? -19.612 8.840 3.504 1.00 0.00 ? ? ? ? ? 34 SER A CB 8 ATOM 16589 O OG . SER A 1 34 ? -19.860 9.385 4.797 1.00 0.00 ? ? ? ? ? 34 SER A OG 8 ATOM 16590 H H . SER A 1 34 ? -17.931 7.830 1.585 1.00 0.00 ? ? ? ? ? 34 SER A H 8 ATOM 16591 H HA . SER A 1 34 ? -18.482 10.478 2.680 1.00 0.00 ? ? ? ? ? 34 SER A HA 8 ATOM 16592 H HB2 . SER A 1 34 ? -20.464 9.046 2.855 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 8 ATOM 16593 H HB3 . SER A 1 34 ? -19.522 7.756 3.578 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 8 ATOM 16594 H HG . SER A 1 34 ? -19.693 8.691 5.498 1.00 0.00 ? ? ? ? ? 34 SER A HG 8 ATOM 16595 N N . GLY A 1 35 ? -16.018 8.856 3.182 1.00 0.00 ? ? ? ? ? 35 GLY A N 8 ATOM 16596 C CA . GLY A 1 35 ? -14.798 8.611 3.934 1.00 0.00 ? ? ? ? ? 35 GLY A CA 8 ATOM 16597 C C . GLY A 1 35 ? -13.949 9.880 4.028 1.00 0.00 ? ? ? ? ? 35 GLY A C 8 ATOM 16598 O O . GLY A 1 35 ? -14.482 10.978 4.185 1.00 0.00 ? ? ? ? ? 35 GLY A O 8 ATOM 16599 H H . GLY A 1 35 ? -15.931 8.752 2.191 1.00 0.00 ? ? ? ? ? 35 GLY A H 8 ATOM 16600 H HA2 . GLY A 1 35 ? -15.048 8.261 4.935 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 8 ATOM 16601 H HA3 . GLY A 1 35 ? -14.224 7.819 3.454 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 8 ATOM 16602 N N . GLU A 1 36 ? -12.642 9.688 3.929 1.00 0.00 ? ? ? ? ? 36 GLU A N 8 ATOM 16603 C CA . GLU A 1 36 ? -11.713 10.803 4.001 1.00 0.00 ? ? ? ? ? 36 GLU A CA 8 ATOM 16604 C C . GLU A 1 36 ? -10.397 10.444 3.308 1.00 0.00 ? ? ? ? ? 36 GLU A C 8 ATOM 16605 O O . GLU A 1 36 ? -10.226 9.320 2.838 1.00 0.00 ? ? ? ? ? 36 GLU A O 8 ATOM 16606 C CB . GLU A 1 36 ? -11.473 11.223 5.453 1.00 0.00 ? ? ? ? ? 36 GLU A CB 8 ATOM 16607 C CG . GLU A 1 36 ? -12.416 12.356 5.859 1.00 0.00 ? ? ? ? ? 36 GLU A CG 8 ATOM 16608 C CD . GLU A 1 36 ? -11.630 13.570 6.362 1.00 0.00 ? ? ? ? ? 36 GLU A CD 8 ATOM 16609 O OE1 . GLU A 1 36 ? -11.290 14.418 5.509 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 8 ATOM 16610 O OE2 . GLU A 1 36 ? -11.387 13.621 7.587 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 8 ATOM 16611 H H . GLU A 1 36 ? -12.217 8.791 3.801 1.00 0.00 ? ? ? ? ? 36 GLU A H 8 ATOM 16612 H HA . GLU A 1 36 ? -12.201 11.620 3.469 1.00 0.00 ? ? ? ? ? 36 GLU A HA 8 ATOM 16613 H HB2 . GLU A 1 36 ? -11.621 10.367 6.112 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 8 ATOM 16614 H HB3 . GLU A 1 36 ? -10.438 11.544 5.575 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 8 ATOM 16615 H HG2 . GLU A 1 36 ? -13.032 12.645 5.008 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 8 ATOM 16616 H HG3 . GLU A 1 36 ? -13.093 12.009 6.640 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 8 ATOM 16617 N N . LYS A 1 37 ? -9.502 11.420 3.267 1.00 0.00 ? ? ? ? ? 37 LYS A N 8 ATOM 16618 C CA . LYS A 1 37 ? -8.206 11.221 2.640 1.00 0.00 ? ? ? ? ? 37 LYS A CA 8 ATOM 16619 C C . LYS A 1 37 ? -7.568 9.944 3.192 1.00 0.00 ? ? ? ? ? 37 LYS A C 8 ATOM 16620 O O . LYS A 1 37 ? -6.888 9.978 4.216 1.00 0.00 ? ? ? ? ? 37 LYS A O 8 ATOM 16621 C CB . LYS A 1 37 ? -7.334 12.466 2.806 1.00 0.00 ? ? ? ? ? 37 LYS A CB 8 ATOM 16622 C CG . LYS A 1 37 ? -8.000 13.691 2.176 1.00 0.00 ? ? ? ? ? 37 LYS A CG 8 ATOM 16623 C CD . LYS A 1 37 ? -7.488 14.983 2.815 1.00 0.00 ? ? ? ? ? 37 LYS A CD 8 ATOM 16624 C CE . LYS A 1 37 ? -8.645 15.933 3.134 1.00 0.00 ? ? ? ? ? 37 LYS A CE 8 ATOM 16625 N NZ . LYS A 1 37 ? -9.218 16.487 1.887 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 8 ATOM 16626 H H . LYS A 1 37 ? -9.649 12.331 3.652 1.00 0.00 ? ? ? ? ? 37 LYS A H 8 ATOM 16627 H HA . LYS A 1 37 ? -8.378 11.087 1.572 1.00 0.00 ? ? ? ? ? 37 LYS A HA 8 ATOM 16628 H HB2 . LYS A 1 37 ? -7.154 12.650 3.866 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 8 ATOM 16629 H HB3 . LYS A 1 37 ? -6.361 12.297 2.343 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 8 ATOM 16630 H HG2 . LYS A 1 37 ? -7.799 13.707 1.105 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 8 ATOM 16631 H HG3 . LYS A 1 37 ? -9.081 13.624 2.297 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 8 ATOM 16632 H HD2 . LYS A 1 37 ? -6.942 14.750 3.730 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 8 ATOM 16633 H HD3 . LYS A 1 37 ? -6.785 15.473 2.141 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 8 ATOM 16634 H HE2 . LYS A 1 37 ? -9.416 15.401 3.691 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 8 ATOM 16635 H HE3 . LYS A 1 37 ? -8.292 16.743 3.771 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 8 ATOM 16636 H HZ1 . LYS A 1 37 ? -8.831 17.393 1.717 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 8 ATOM 16637 H HZ2 . LYS A 1 37 ? -9.000 15.882 1.122 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 8 ATOM 16638 H HZ3 . LYS A 1 37 ? -10.211 16.561 1.981 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 8 ATOM 16639 N N . LYS A 1 38 ? -7.810 8.848 2.488 1.00 0.00 ? ? ? ? ? 38 LYS A N 8 ATOM 16640 C CA . LYS A 1 38 ? -7.268 7.563 2.894 1.00 0.00 ? ? ? ? ? 38 LYS A CA 8 ATOM 16641 C C . LYS A 1 38 ? -7.039 6.696 1.655 1.00 0.00 ? ? ? ? ? 38 LYS A C 8 ATOM 16642 O O . LYS A 1 38 ? -7.834 6.725 0.717 1.00 0.00 ? ? ? ? ? 38 LYS A O 8 ATOM 16643 C CB . LYS A 1 38 ? -8.168 6.909 3.944 1.00 0.00 ? ? ? ? ? 38 LYS A CB 8 ATOM 16644 C CG . LYS A 1 38 ? -7.910 5.403 4.027 1.00 0.00 ? ? ? ? ? 38 LYS A CG 8 ATOM 16645 C CD . LYS A 1 38 ? -9.204 4.639 4.314 1.00 0.00 ? ? ? ? ? 38 LYS A CD 8 ATOM 16646 C CE . LYS A 1 38 ? -9.647 3.832 3.092 1.00 0.00 ? ? ? ? ? 38 LYS A CE 8 ATOM 16647 N NZ . LYS A 1 38 ? -8.486 3.160 2.466 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 8 ATOM 16648 H H . LYS A 1 38 ? -8.365 8.829 1.656 1.00 0.00 ? ? ? ? ? 38 LYS A H 8 ATOM 16649 H HA . LYS A 1 38 ? -6.304 7.750 3.368 1.00 0.00 ? ? ? ? ? 38 LYS A HA 8 ATOM 16650 H HB2 . LYS A 1 38 ? -7.990 7.366 4.918 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 8 ATOM 16651 H HB3 . LYS A 1 38 ? -9.214 7.089 3.695 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 8 ATOM 16652 H HG2 . LYS A 1 38 ? -7.477 5.053 3.090 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 8 ATOM 16653 H HG3 . LYS A 1 38 ? -7.181 5.198 4.811 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 8 ATOM 16654 H HD2 . LYS A 1 38 ? -9.056 3.971 5.162 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 8 ATOM 16655 H HD3 . LYS A 1 38 ? -9.990 5.341 4.595 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 8 ATOM 16656 H HE2 . LYS A 1 38 ? -10.388 3.090 3.388 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 8 ATOM 16657 H HE3 . LYS A 1 38 ? -10.127 4.491 2.368 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 8 ATOM 16658 H HZ1 . LYS A 1 38 ? -8.088 3.760 1.772 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 8 ATOM 16659 H HZ2 . LYS A 1 38 ? -7.800 2.960 3.166 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 8 ATOM 16660 H HZ3 . LYS A 1 38 ? -8.785 2.308 2.038 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 8 ATOM 16661 N N . THR A 1 39 ? -5.948 5.944 1.691 1.00 0.00 ? ? ? ? ? 39 THR A N 8 ATOM 16662 C CA . THR A 1 39 ? -5.604 5.071 0.582 1.00 0.00 ? ? ? ? ? 39 THR A CA 8 ATOM 16663 C C . THR A 1 39 ? -5.776 3.605 0.985 1.00 0.00 ? ? ? ? ? 39 THR A C 8 ATOM 16664 O O . THR A 1 39 ? -5.864 3.289 2.171 1.00 0.00 ? ? ? ? ? 39 THR A O 8 ATOM 16665 C CB . THR A 1 39 ? -4.183 5.415 0.132 1.00 0.00 ? ? ? ? ? 39 THR A CB 8 ATOM 16666 O OG1 . THR A 1 39 ? -4.016 4.684 -1.080 1.00 0.00 ? ? ? ? ? 39 THR A OG1 8 ATOM 16667 C CG2 . THR A 1 39 ? -3.117 4.836 1.065 1.00 0.00 ? ? ? ? ? 39 THR A CG2 8 ATOM 16668 H H . THR A 1 39 ? -5.306 5.926 2.458 1.00 0.00 ? ? ? ? ? 39 THR A H 8 ATOM 16669 H HA . THR A 1 39 ? -6.301 5.261 -0.235 1.00 0.00 ? ? ? ? ? 39 THR A HA 8 ATOM 16670 H HB . THR A 1 39 ? -4.060 6.492 0.020 1.00 0.00 ? ? ? ? ? 39 THR A HB 8 ATOM 16671 H HG1 . THR A 1 39 ? -4.256 5.259 -1.862 1.00 0.00 ? ? ? ? ? 39 THR A HG1 8 ATOM 16672 H HG21 . THR A 1 39 ? -2.189 4.693 0.512 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 8 ATOM 16673 H HG22 . THR A 1 39 ? -2.945 5.526 1.891 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 8 ATOM 16674 H HG23 . THR A 1 39 ? -3.458 3.878 1.457 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 8 ATOM 16675 N N . LEU A 1 40 ? -5.817 2.748 -0.025 1.00 0.00 ? ? ? ? ? 40 LEU A N 8 ATOM 16676 C CA . LEU A 1 40 ? -5.977 1.322 0.210 1.00 0.00 ? ? ? ? ? 40 LEU A CA 8 ATOM 16677 C C . LEU A 1 40 ? -4.949 0.555 -0.625 1.00 0.00 ? ? ? ? ? 40 LEU A C 8 ATOM 16678 O O . LEU A 1 40 ? -4.970 0.618 -1.853 1.00 0.00 ? ? ? ? ? 40 LEU A O 8 ATOM 16679 C CB . LEU A 1 40 ? -7.423 0.895 -0.050 1.00 0.00 ? ? ? ? ? 40 LEU A CB 8 ATOM 16680 C CG . LEU A 1 40 ? -7.821 -0.482 0.484 1.00 0.00 ? ? ? ? ? 40 LEU A CG 8 ATOM 16681 C CD1 . LEU A 1 40 ? -6.840 -0.959 1.557 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 8 ATOM 16682 C CD2 . LEU A 1 40 ? -9.265 -0.477 0.990 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 8 ATOM 16683 H H . LEU A 1 40 ? -5.745 3.012 -0.986 1.00 0.00 ? ? ? ? ? 40 LEU A H 8 ATOM 16684 H HA . LEU A 1 40 ? -5.771 1.140 1.264 1.00 0.00 ? ? ? ? ? 40 LEU A HA 8 ATOM 16685 H HB2 . LEU A 1 40 ? -8.085 1.640 0.391 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 8 ATOM 16686 H HB3 . LEU A 1 40 ? -7.597 0.910 -1.126 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 8 ATOM 16687 H HG . LEU A 1 40 ? -7.771 -1.195 -0.338 1.00 0.00 ? ? ? ? ? 40 LEU A HG 8 ATOM 16688 H HD11 . LEU A 1 40 ? -7.197 -1.896 1.984 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 8 ATOM 16689 H HD12 . LEU A 1 40 ? -5.859 -1.115 1.108 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 8 ATOM 16690 H HD13 . LEU A 1 40 ? -6.765 -0.207 2.341 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 8 ATOM 16691 H HD21 . LEU A 1 40 ? -9.554 -1.489 1.273 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 8 ATOM 16692 H HD22 . LEU A 1 40 ? -9.345 0.179 1.856 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 8 ATOM 16693 H HD23 . LEU A 1 40 ? -9.926 -0.118 0.200 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 8 ATOM 16694 N N . ILE A 1 41 ? -4.075 -0.152 0.076 1.00 0.00 ? ? ? ? ? 41 ILE A N 8 ATOM 16695 C CA . ILE A 1 41 ? -3.042 -0.931 -0.585 1.00 0.00 ? ? ? ? ? 41 ILE A CA 8 ATOM 16696 C C . ILE A 1 41 ? -3.546 -2.359 -0.802 1.00 0.00 ? ? ? ? ? 41 ILE A C 8 ATOM 16697 O O . ILE A 1 41 ? -4.060 -2.987 0.122 1.00 0.00 ? ? ? ? ? 41 ILE A O 8 ATOM 16698 C CB . ILE A 1 41 ? -1.730 -0.855 0.199 1.00 0.00 ? ? ? ? ? 41 ILE A CB 8 ATOM 16699 C CG1 . ILE A 1 41 ? -1.389 0.592 0.559 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 8 ATOM 16700 C CG2 . ILE A 1 41 ? -0.594 -1.538 -0.566 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 8 ATOM 16701 C CD1 . ILE A 1 41 ? -0.066 0.671 1.323 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 8 ATOM 16702 H H . ILE A 1 41 ? -4.065 -0.198 1.075 1.00 0.00 ? ? ? ? ? 41 ILE A H 8 ATOM 16703 H HA . ILE A 1 41 ? -2.862 -0.476 -1.559 1.00 0.00 ? ? ? ? ? 41 ILE A HA 8 ATOM 16704 H HB . ILE A 1 41 ? -1.859 -1.398 1.135 1.00 0.00 ? ? ? ? ? 41 ILE A HB 8 ATOM 16705 H HG12 . ILE A 1 41 ? -1.324 1.191 -0.350 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 8 ATOM 16706 H HG13 . ILE A 1 41 ? -2.189 1.018 1.164 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 8 ATOM 16707 H HG21 . ILE A 1 41 ? -1.011 -2.154 -1.362 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 8 ATOM 16708 H HG22 . ILE A 1 41 ? 0.060 -0.780 -0.998 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 8 ATOM 16709 H HG23 . ILE A 1 41 ? -0.022 -2.165 0.118 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 8 ATOM 16710 H HD11 . ILE A 1 41 ? 0.643 1.278 0.761 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 8 ATOM 16711 H HD12 . ILE A 1 41 ? -0.237 1.123 2.300 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 8 ATOM 16712 H HD13 . ILE A 1 41 ? 0.338 -0.333 1.453 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 8 ATOM 16713 N N . VAL A 1 42 ? -3.382 -2.830 -2.030 1.00 0.00 ? ? ? ? ? 42 VAL A N 8 ATOM 16714 C CA . VAL A 1 42 ? -3.814 -4.173 -2.380 1.00 0.00 ? ? ? ? ? 42 VAL A CA 8 ATOM 16715 C C . VAL A 1 42 ? -2.589 -5.078 -2.520 1.00 0.00 ? ? ? ? ? 42 VAL A C 8 ATOM 16716 O O . VAL A 1 42 ? -1.609 -4.708 -3.166 1.00 0.00 ? ? ? ? ? 42 VAL A O 8 ATOM 16717 C CB . VAL A 1 42 ? -4.675 -4.132 -3.644 1.00 0.00 ? ? ? ? ? 42 VAL A CB 8 ATOM 16718 C CG1 . VAL A 1 42 ? -5.525 -5.398 -3.769 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 8 ATOM 16719 C CG2 . VAL A 1 42 ? -5.550 -2.878 -3.671 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 8 ATOM 16720 H H . VAL A 1 42 ? -2.963 -2.313 -2.776 1.00 0.00 ? ? ? ? ? 42 VAL A H 8 ATOM 16721 H HA . VAL A 1 42 ? -4.432 -4.543 -1.562 1.00 0.00 ? ? ? ? ? 42 VAL A HA 8 ATOM 16722 H HB . VAL A 1 42 ? -4.006 -4.092 -4.504 1.00 0.00 ? ? ? ? ? 42 VAL A HB 8 ATOM 16723 H HG11 . VAL A 1 42 ? -6.346 -5.216 -4.463 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 8 ATOM 16724 H HG12 . VAL A 1 42 ? -4.908 -6.215 -4.143 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 8 ATOM 16725 H HG13 . VAL A 1 42 ? -5.928 -5.663 -2.792 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 8 ATOM 16726 H HG21 . VAL A 1 42 ? -6.394 -3.038 -4.343 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 8 ATOM 16727 H HG22 . VAL A 1 42 ? -5.920 -2.671 -2.667 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 8 ATOM 16728 H HG23 . VAL A 1 42 ? -4.961 -2.031 -4.023 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 8 ATOM 16729 N N . LEU A 1 43 ? -2.683 -6.247 -1.904 1.00 0.00 ? ? ? ? ? 43 LEU A N 8 ATOM 16730 C CA . LEU A 1 43 ? -1.594 -7.209 -1.952 1.00 0.00 ? ? ? ? ? 43 LEU A CA 8 ATOM 16731 C C . LEU A 1 43 ? -2.063 -8.468 -2.684 1.00 0.00 ? ? ? ? ? 43 LEU A C 8 ATOM 16732 O O . LEU A 1 43 ? -2.759 -9.303 -2.107 1.00 0.00 ? ? ? ? ? 43 LEU A O 8 ATOM 16733 C CB . LEU A 1 43 ? -1.056 -7.479 -0.545 1.00 0.00 ? ? ? ? ? 43 LEU A CB 8 ATOM 16734 C CG . LEU A 1 43 ? -0.684 -6.246 0.279 1.00 0.00 ? ? ? ? ? 43 LEU A CG 8 ATOM 16735 C CD1 . LEU A 1 43 ? -0.424 -6.620 1.740 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 8 ATOM 16736 C CD2 . LEU A 1 43 ? 0.503 -5.508 -0.343 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 8 ATOM 16737 H H . LEU A 1 43 ? -3.483 -6.541 -1.381 1.00 0.00 ? ? ? ? ? 43 LEU A H 8 ATOM 16738 H HA . LEU A 1 43 ? -0.785 -6.757 -2.525 1.00 0.00 ? ? ? ? ? 43 LEU A HA 8 ATOM 16739 H HB2 . LEU A 1 43 ? -1.806 -8.047 0.006 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 8 ATOM 16740 H HB3 . LEU A 1 43 ? -0.175 -8.114 -0.631 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 8 ATOM 16741 H HG . LEU A 1 43 ? -1.530 -5.559 0.269 1.00 0.00 ? ? ? ? ? 43 LEU A HG 8 ATOM 16742 H HD11 . LEU A 1 43 ? 0.123 -7.562 1.781 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 8 ATOM 16743 H HD12 . LEU A 1 43 ? 0.165 -5.837 2.217 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 8 ATOM 16744 H HD13 . LEU A 1 43 ? -1.375 -6.729 2.262 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 8 ATOM 16745 H HD21 . LEU A 1 43 ? 0.350 -5.416 -1.418 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 8 ATOM 16746 H HD22 . LEU A 1 43 ? 0.587 -4.515 0.099 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 8 ATOM 16747 H HD23 . LEU A 1 43 ? 1.419 -6.068 -0.153 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 8 ATOM 16748 N N . THR A 1 44 ? -1.664 -8.565 -3.944 1.00 0.00 ? ? ? ? ? 44 THR A N 8 ATOM 16749 C CA . THR A 1 44 ? -2.034 -9.708 -4.760 1.00 0.00 ? ? ? ? ? 44 THR A CA 8 ATOM 16750 C C . THR A 1 44 ? -0.972 -10.804 -4.656 1.00 0.00 ? ? ? ? ? 44 THR A C 8 ATOM 16751 O O . THR A 1 44 ? 0.129 -10.659 -5.184 1.00 0.00 ? ? ? ? ? 44 THR A O 8 ATOM 16752 C CB . THR A 1 44 ? -2.259 -9.214 -6.191 1.00 0.00 ? ? ? ? ? 44 THR A CB 8 ATOM 16753 O OG1 . THR A 1 44 ? -3.666 -9.003 -6.268 1.00 0.00 ? ? ? ? ? 44 THR A OG1 8 ATOM 16754 C CG2 . THR A 1 44 ? -1.987 -10.299 -7.235 1.00 0.00 ? ? ? ? ? 44 THR A CG2 8 ATOM 16755 H H . THR A 1 44 ? -1.098 -7.881 -4.405 1.00 0.00 ? ? ? ? ? 44 THR A H 8 ATOM 16756 H HA . THR A 1 44 ? -2.963 -10.123 -4.369 1.00 0.00 ? ? ? ? ? 44 THR A HA 8 ATOM 16757 H HB . THR A 1 44 ? -1.665 -8.322 -6.392 1.00 0.00 ? ? ? ? ? 44 THR A HB 8 ATOM 16758 H HG1 . THR A 1 44 ? -4.150 -9.862 -6.104 1.00 0.00 ? ? ? ? ? 44 THR A HG1 8 ATOM 16759 H HG21 . THR A 1 44 ? -2.224 -11.276 -6.813 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 8 ATOM 16760 H HG22 . THR A 1 44 ? -2.607 -10.121 -8.113 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 8 ATOM 16761 H HG23 . THR A 1 44 ? -0.935 -10.272 -7.521 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 8 ATOM 16762 N N . ASN A 1 45 ? -1.341 -11.877 -3.971 1.00 0.00 ? ? ? ? ? 45 ASN A N 8 ATOM 16763 C CA . ASN A 1 45 ? -0.434 -12.998 -3.790 1.00 0.00 ? ? ? ? ? 45 ASN A CA 8 ATOM 16764 C C . ASN A 1 45 ? -0.410 -13.840 -5.067 1.00 0.00 ? ? ? ? ? 45 ASN A C 8 ATOM 16765 O O . ASN A 1 45 ? -1.361 -14.564 -5.355 1.00 0.00 ? ? ? ? ? 45 ASN A O 8 ATOM 16766 C CB . ASN A 1 45 ? -0.891 -13.896 -2.640 1.00 0.00 ? ? ? ? ? 45 ASN A CB 8 ATOM 16767 C CG . ASN A 1 45 ? 0.141 -14.989 -2.354 1.00 0.00 ? ? ? ? ? 45 ASN A CG 8 ATOM 16768 O OD1 . ASN A 1 45 ? 0.885 -15.418 -3.220 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 8 ATOM 16769 N ND2 . ASN A 1 45 ? 0.144 -15.414 -1.094 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 8 ATOM 16770 H H . ASN A 1 45 ? -2.239 -11.987 -3.544 1.00 0.00 ? ? ? ? ? 45 ASN A H 8 ATOM 16771 H HA . ASN A 1 45 ? 0.535 -12.549 -3.568 1.00 0.00 ? ? ? ? ? 45 ASN A HA 8 ATOM 16772 H HB2 . ASN A 1 45 ? -1.047 -13.296 -1.744 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 8 ATOM 16773 H HB3 . ASN A 1 45 ? -1.849 -14.353 -2.889 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 8 ATOM 16774 H HD21 . ASN A 1 45 ? -0.494 -15.020 -0.432 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 8 ATOM 16775 H HD22 . ASN A 1 45 ? 0.784 -16.128 -0.809 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 8 ATOM 16776 N N . VAL A 1 46 ? 0.688 -13.716 -5.799 1.00 0.00 ? ? ? ? ? 46 VAL A N 8 ATOM 16777 C CA . VAL A 1 46 ? 0.848 -14.456 -7.039 1.00 0.00 ? ? ? ? ? 46 VAL A CA 8 ATOM 16778 C C . VAL A 1 46 ? 1.415 -15.844 -6.730 1.00 0.00 ? ? ? ? ? 46 VAL A C 8 ATOM 16779 O O . VAL A 1 46 ? 1.012 -16.833 -7.340 1.00 0.00 ? ? ? ? ? 46 VAL A O 8 ATOM 16780 C CB . VAL A 1 46 ? 1.716 -13.660 -8.016 1.00 0.00 ? ? ? ? ? 46 VAL A CB 8 ATOM 16781 C CG1 . VAL A 1 46 ? 1.052 -12.331 -8.380 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 8 ATOM 16782 C CG2 . VAL A 1 46 ? 3.118 -13.436 -7.446 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 8 ATOM 16783 H H . VAL A 1 46 ? 1.457 -13.124 -5.558 1.00 0.00 ? ? ? ? ? 46 VAL A H 8 ATOM 16784 H HA . VAL A 1 46 ? -0.141 -14.572 -7.483 1.00 0.00 ? ? ? ? ? 46 VAL A HA 8 ATOM 16785 H HB . VAL A 1 46 ? 1.815 -14.246 -8.930 1.00 0.00 ? ? ? ? ? 46 VAL A HB 8 ATOM 16786 H HG11 . VAL A 1 46 ? 1.299 -12.072 -9.410 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 8 ATOM 16787 H HG12 . VAL A 1 46 ? -0.029 -12.424 -8.277 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 8 ATOM 16788 H HG13 . VAL A 1 46 ? 1.415 -11.549 -7.712 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 8 ATOM 16789 H HG21 . VAL A 1 46 ? 3.764 -13.025 -8.222 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 8 ATOM 16790 H HG22 . VAL A 1 46 ? 3.063 -12.737 -6.611 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 8 ATOM 16791 H HG23 . VAL A 1 46 ? 3.525 -14.386 -7.099 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 8 ATOM 16792 N N . THR A 1 47 ? 2.340 -15.872 -5.782 1.00 0.00 ? ? ? ? ? 47 THR A N 8 ATOM 16793 C CA . THR A 1 47 ? 2.966 -17.121 -5.385 1.00 0.00 ? ? ? ? ? 47 THR A CA 8 ATOM 16794 C C . THR A 1 47 ? 1.902 -18.171 -5.059 1.00 0.00 ? ? ? ? ? 47 THR A C 8 ATOM 16795 O O . THR A 1 47 ? 0.776 -17.828 -4.702 1.00 0.00 ? ? ? ? ? 47 THR A O 8 ATOM 16796 C CB . THR A 1 47 ? 3.908 -16.827 -4.215 1.00 0.00 ? ? ? ? ? 47 THR A CB 8 ATOM 16797 O OG1 . THR A 1 47 ? 3.222 -15.833 -3.459 1.00 0.00 ? ? ? ? ? 47 THR A OG1 8 ATOM 16798 C CG2 . THR A 1 47 ? 5.196 -16.133 -4.661 1.00 0.00 ? ? ? ? ? 47 THR A CG2 8 ATOM 16799 H H . THR A 1 47 ? 2.662 -15.063 -5.291 1.00 0.00 ? ? ? ? ? 47 THR A H 8 ATOM 16800 H HA . THR A 1 47 ? 3.542 -17.501 -6.229 1.00 0.00 ? ? ? ? ? 47 THR A HA 8 ATOM 16801 H HB . THR A 1 47 ? 4.129 -17.736 -3.655 1.00 0.00 ? ? ? ? ? 47 THR A HB 8 ATOM 16802 H HG1 . THR A 1 47 ? 2.404 -16.227 -3.039 1.00 0.00 ? ? ? ? ? 47 THR A HG1 8 ATOM 16803 H HG21 . THR A 1 47 ? 4.970 -15.422 -5.455 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 8 ATOM 16804 H HG22 . THR A 1 47 ? 5.636 -15.605 -3.815 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 8 ATOM 16805 H HG23 . THR A 1 47 ? 5.901 -16.878 -5.030 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 8 ATOM 16806 N N . LYS A 1 48 ? 2.296 -19.429 -5.193 1.00 0.00 ? ? ? ? ? 48 LYS A N 8 ATOM 16807 C CA . LYS A 1 48 ? 1.390 -20.531 -4.918 1.00 0.00 ? ? ? ? ? 48 LYS A CA 8 ATOM 16808 C C . LYS A 1 48 ? 1.578 -20.990 -3.470 1.00 0.00 ? ? ? ? ? 48 LYS A C 8 ATOM 16809 O O . LYS A 1 48 ? 1.376 -22.162 -3.156 1.00 0.00 ? ? ? ? ? 48 LYS A O 8 ATOM 16810 C CB . LYS A 1 48 ? 1.577 -21.648 -5.946 1.00 0.00 ? ? ? ? ? 48 LYS A CB 8 ATOM 16811 C CG . LYS A 1 48 ? 0.229 -22.109 -6.506 1.00 0.00 ? ? ? ? ? 48 LYS A CG 8 ATOM 16812 C CD . LYS A 1 48 ? -0.309 -21.110 -7.532 1.00 0.00 ? ? ? ? ? 48 LYS A CD 8 ATOM 16813 C CE . LYS A 1 48 ? -1.708 -21.510 -8.004 1.00 0.00 ? ? ? ? ? 48 LYS A CE 8 ATOM 16814 N NZ . LYS A 1 48 ? -1.678 -21.917 -9.427 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 8 ATOM 16815 H H . LYS A 1 48 ? 3.214 -19.699 -5.484 1.00 0.00 ? ? ? ? ? 48 LYS A H 8 ATOM 16816 H HA . LYS A 1 48 ? 0.374 -20.154 -5.032 1.00 0.00 ? ? ? ? ? 48 LYS A HA 8 ATOM 16817 H HB2 . LYS A 1 48 ? 2.211 -21.297 -6.760 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 8 ATOM 16818 H HB3 . LYS A 1 48 ? 2.090 -22.491 -5.484 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 8 ATOM 16819 H HG2 . LYS A 1 48 ? 0.341 -23.089 -6.970 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 8 ATOM 16820 H HG3 . LYS A 1 48 ? -0.487 -22.222 -5.692 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 8 ATOM 16821 H HD2 . LYS A 1 48 ? -0.341 -20.113 -7.092 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 8 ATOM 16822 H HD3 . LYS A 1 48 ? 0.367 -21.060 -8.385 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 8 ATOM 16823 H HE2 . LYS A 1 48 ? -2.084 -22.330 -7.393 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 8 ATOM 16824 H HE3 . LYS A 1 48 ? -2.395 -20.674 -7.874 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 8 ATOM 16825 H HZ1 . LYS A 1 48 ? -1.039 -21.332 -9.927 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 8 ATOM 16826 H HZ2 . LYS A 1 48 ? -1.382 -22.869 -9.495 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 8 ATOM 16827 H HZ3 . LYS A 1 48 ? -2.593 -21.823 -9.820 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 8 ATOM 16828 N N . ASN A 1 49 ? 1.963 -20.042 -2.628 1.00 0.00 ? ? ? ? ? 49 ASN A N 8 ATOM 16829 C CA . ASN A 1 49 ? 2.180 -20.335 -1.221 1.00 0.00 ? ? ? ? ? 49 ASN A CA 8 ATOM 16830 C C . ASN A 1 49 ? 1.926 -19.071 -0.397 1.00 0.00 ? ? ? ? ? 49 ASN A C 8 ATOM 16831 O O . ASN A 1 49 ? 2.350 -17.981 -0.778 1.00 0.00 ? ? ? ? ? 49 ASN A O 8 ATOM 16832 C CB . ASN A 1 49 ? 3.620 -20.783 -0.968 1.00 0.00 ? ? ? ? ? 49 ASN A CB 8 ATOM 16833 C CG . ASN A 1 49 ? 4.098 -21.738 -2.064 1.00 0.00 ? ? ? ? ? 49 ASN A CG 8 ATOM 16834 O OD1 . ASN A 1 49 ? 3.700 -22.889 -2.136 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 8 ATOM 16835 N ND2 . ASN A 1 49 ? 4.971 -21.199 -2.909 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 8 ATOM 16836 H H . ASN A 1 49 ? 2.125 -19.092 -2.892 1.00 0.00 ? ? ? ? ? 49 ASN A H 8 ATOM 16837 H HA . ASN A 1 49 ? 1.479 -21.135 -0.984 1.00 0.00 ? ? ? ? ? 49 ASN A HA 8 ATOM 16838 H HB2 . ASN A 1 49 ? 4.275 -19.912 -0.929 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 8 ATOM 16839 H HB3 . ASN A 1 49 ? 3.687 -21.275 0.003 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 8 ATOM 16840 H HD21 . ASN A 1 49 ? 5.257 -20.247 -2.793 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 8 ATOM 16841 H HD22 . ASN A 1 49 ? 5.342 -21.744 -3.661 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 8 ATOM 16842 N N . ILE A 1 50 ? 1.235 -19.259 0.718 1.00 0.00 ? ? ? ? ? 50 ILE A N 8 ATOM 16843 C CA . ILE A 1 50 ? 0.920 -18.148 1.599 1.00 0.00 ? ? ? ? ? 50 ILE A CA 8 ATOM 16844 C C . ILE A 1 50 ? 2.119 -17.199 1.666 1.00 0.00 ? ? ? ? ? 50 ILE A C 8 ATOM 16845 O O . ILE A 1 50 ? 3.265 -17.633 1.560 1.00 0.00 ? ? ? ? ? 50 ILE A O 8 ATOM 16846 C CB . ILE A 1 50 ? 0.465 -18.661 2.967 1.00 0.00 ? ? ? ? ? 50 ILE A CB 8 ATOM 16847 C CG1 . ILE A 1 50 ? -0.993 -19.124 2.921 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 8 ATOM 16848 C CG2 . ILE A 1 50 ? 0.698 -17.609 4.053 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 8 ATOM 16849 C CD1 . ILE A 1 50 ? -1.415 -19.739 4.257 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 8 ATOM 16850 H H . ILE A 1 50 ? 0.894 -20.149 1.021 1.00 0.00 ? ? ? ? ? 50 ILE A H 8 ATOM 16851 H HA . ILE A 1 50 ? 0.079 -17.611 1.160 1.00 0.00 ? ? ? ? ? 50 ILE A HA 8 ATOM 16852 H HB . ILE A 1 50 ? 1.071 -19.529 3.225 1.00 0.00 ? ? ? ? ? 50 ILE A HB 8 ATOM 16853 H HG12 . ILE A 1 50 ? -1.639 -18.279 2.686 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 8 ATOM 16854 H HG13 . ILE A 1 50 ? -1.121 -19.855 2.123 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 8 ATOM 16855 H HG21 . ILE A 1 50 ? 0.127 -17.872 4.943 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 8 ATOM 16856 H HG22 . ILE A 1 50 ? 1.759 -17.571 4.300 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 8 ATOM 16857 H HG23 . ILE A 1 50 ? 0.375 -16.633 3.689 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 8 ATOM 16858 H HD11 . ILE A 1 50 ? -2.339 -20.300 4.123 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 8 ATOM 16859 H HD12 . ILE A 1 50 ? -0.632 -20.409 4.612 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 8 ATOM 16860 H HD13 . ILE A 1 50 ? -1.573 -18.946 4.988 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 8 ATOM 16861 N N . VAL A 1 51 ? 1.814 -15.922 1.842 1.00 0.00 ? ? ? ? ? 51 VAL A N 8 ATOM 16862 C CA . VAL A 1 51 ? 2.852 -14.909 1.925 1.00 0.00 ? ? ? ? ? 51 VAL A CA 8 ATOM 16863 C C . VAL A 1 51 ? 2.497 -13.910 3.028 1.00 0.00 ? ? ? ? ? 51 VAL A C 8 ATOM 16864 O O . VAL A 1 51 ? 1.429 -13.301 2.999 1.00 0.00 ? ? ? ? ? 51 VAL A O 8 ATOM 16865 C CB . VAL A 1 51 ? 3.046 -14.247 0.559 1.00 0.00 ? ? ? ? ? 51 VAL A CB 8 ATOM 16866 C CG1 . VAL A 1 51 ? 3.990 -13.046 0.661 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 8 ATOM 16867 C CG2 . VAL A 1 51 ? 3.553 -15.256 -0.472 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 8 ATOM 16868 H H . VAL A 1 51 ? 0.879 -15.577 1.928 1.00 0.00 ? ? ? ? ? 51 VAL A H 8 ATOM 16869 H HA . VAL A 1 51 ? 3.781 -15.412 2.192 1.00 0.00 ? ? ? ? ? 51 VAL A HA 8 ATOM 16870 H HB . VAL A 1 51 ? 2.076 -13.883 0.222 1.00 0.00 ? ? ? ? ? 51 VAL A HB 8 ATOM 16871 H HG11 . VAL A 1 51 ? 4.832 -13.300 1.305 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 8 ATOM 16872 H HG12 . VAL A 1 51 ? 4.357 -12.787 -0.332 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 8 ATOM 16873 H HG13 . VAL A 1 51 ? 3.452 -12.197 1.083 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 8 ATOM 16874 H HG21 . VAL A 1 51 ? 4.395 -14.828 -1.016 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 8 ATOM 16875 H HG22 . VAL A 1 51 ? 3.874 -16.166 0.036 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 8 ATOM 16876 H HG23 . VAL A 1 51 ? 2.752 -15.495 -1.172 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 8 ATOM 16877 N N . ALA A 1 52 ? 3.414 -13.774 3.975 1.00 0.00 ? ? ? ? ? 52 ALA A N 8 ATOM 16878 C CA . ALA A 1 52 ? 3.212 -12.859 5.086 1.00 0.00 ? ? ? ? ? 52 ALA A CA 8 ATOM 16879 C C . ALA A 1 52 ? 3.638 -11.451 4.667 1.00 0.00 ? ? ? ? ? 52 ALA A C 8 ATOM 16880 O O . ALA A 1 52 ? 4.718 -11.267 4.107 1.00 0.00 ? ? ? ? ? 52 ALA A O 8 ATOM 16881 C CB . ALA A 1 52 ? 3.982 -13.362 6.308 1.00 0.00 ? ? ? ? ? 52 ALA A CB 8 ATOM 16882 H H . ALA A 1 52 ? 4.280 -14.273 3.991 1.00 0.00 ? ? ? ? ? 52 ALA A H 8 ATOM 16883 H HA . ALA A 1 52 ? 2.147 -12.853 5.321 1.00 0.00 ? ? ? ? ? 52 ALA A HA 8 ATOM 16884 H HB1 . ALA A 1 52 ? 4.202 -14.423 6.189 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 8 ATOM 16885 H HB2 . ALA A 1 52 ? 4.916 -12.807 6.403 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 8 ATOM 16886 H HB3 . ALA A 1 52 ? 3.379 -13.215 7.204 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 8 ATOM 16887 N N . PHE A 1 53 ? 2.768 -10.494 4.953 1.00 0.00 ? ? ? ? ? 53 PHE A N 8 ATOM 16888 C CA . PHE A 1 53 ? 3.041 -9.108 4.612 1.00 0.00 ? ? ? ? ? 53 PHE A CA 8 ATOM 16889 C C . PHE A 1 53 ? 2.951 -8.211 5.849 1.00 0.00 ? ? ? ? ? 53 PHE A C 8 ATOM 16890 O O . PHE A 1 53 ? 2.123 -8.442 6.729 1.00 0.00 ? ? ? ? ? 53 PHE A O 8 ATOM 16891 C CB . PHE A 1 53 ? 1.974 -8.676 3.605 1.00 0.00 ? ? ? ? ? 53 PHE A CB 8 ATOM 16892 C CG . PHE A 1 53 ? 0.569 -8.560 4.199 1.00 0.00 ? ? ? ? ? 53 PHE A CG 8 ATOM 16893 C CD1 . PHE A 1 53 ? 0.154 -7.382 4.738 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 8 ATOM 16894 C CD2 . PHE A 1 53 ? -0.266 -9.634 4.188 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 8 ATOM 16895 C CE1 . PHE A 1 53 ? -1.150 -7.274 5.289 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 8 ATOM 16896 C CE2 . PHE A 1 53 ? -1.570 -9.525 4.740 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 8 ATOM 16897 C CZ . PHE A 1 53 ? -1.985 -8.348 5.278 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 8 ATOM 16898 H H . PHE A 1 53 ? 1.892 -10.652 5.409 1.00 0.00 ? ? ? ? ? 53 PHE A H 8 ATOM 16899 H HA . PHE A 1 53 ? 4.053 -9.067 4.209 1.00 0.00 ? ? ? ? ? 53 PHE A HA 8 ATOM 16900 H HB2 . PHE A 1 53 ? 2.258 -7.714 3.179 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 8 ATOM 16901 H HB3 . PHE A 1 53 ? 1.952 -9.394 2.784 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 8 ATOM 16902 H HD1 . PHE A 1 53 ? 0.822 -6.521 4.746 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 8 ATOM 16903 H HD2 . PHE A 1 53 ? 0.067 -10.578 3.757 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 8 ATOM 16904 H HE1 . PHE A 1 53 ? -1.483 -6.330 5.721 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 8 ATOM 16905 H HE2 . PHE A 1 53 ? -2.238 -10.386 4.731 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 8 ATOM 16906 H HZ . PHE A 1 53 ? -2.986 -8.265 5.701 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 8 ATOM 16907 N N . LYS A 1 54 ? 3.814 -7.207 5.876 1.00 0.00 ? ? ? ? ? 54 LYS A N 8 ATOM 16908 C CA . LYS A 1 54 ? 3.843 -6.274 6.990 1.00 0.00 ? ? ? ? ? 54 LYS A CA 8 ATOM 16909 C C . LYS A 1 54 ? 4.003 -4.850 6.454 1.00 0.00 ? ? ? ? ? 54 LYS A C 8 ATOM 16910 O O . LYS A 1 54 ? 4.949 -4.562 5.722 1.00 0.00 ? ? ? ? ? 54 LYS A O 8 ATOM 16911 C CB . LYS A 1 54 ? 4.920 -6.677 7.999 1.00 0.00 ? ? ? ? ? 54 LYS A CB 8 ATOM 16912 C CG . LYS A 1 54 ? 4.601 -8.034 8.630 1.00 0.00 ? ? ? ? ? 54 LYS A CG 8 ATOM 16913 C CD . LYS A 1 54 ? 5.598 -8.370 9.741 1.00 0.00 ? ? ? ? ? 54 LYS A CD 8 ATOM 16914 C CE . LYS A 1 54 ? 4.894 -9.031 10.927 1.00 0.00 ? ? ? ? ? 54 LYS A CE 8 ATOM 16915 N NZ . LYS A 1 54 ? 5.083 -8.227 12.155 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 8 ATOM 16916 H H . LYS A 1 54 ? 4.485 -7.026 5.156 1.00 0.00 ? ? ? ? ? 54 LYS A H 8 ATOM 16917 H HA . LYS A 1 54 ? 2.882 -6.345 7.500 1.00 0.00 ? ? ? ? ? 54 LYS A HA 8 ATOM 16918 H HB2 . LYS A 1 54 ? 5.890 -6.721 7.503 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 8 ATOM 16919 H HB3 . LYS A 1 54 ? 4.996 -5.918 8.778 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 8 ATOM 16920 H HG2 . LYS A 1 54 ? 3.590 -8.021 9.035 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 8 ATOM 16921 H HG3 . LYS A 1 54 ? 4.629 -8.810 7.865 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 8 ATOM 16922 H HD2 . LYS A 1 54 ? 6.369 -9.036 9.353 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 8 ATOM 16923 H HD3 . LYS A 1 54 ? 6.100 -7.460 10.071 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 8 ATOM 16924 H HE2 . LYS A 1 54 ? 3.831 -9.136 10.714 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 8 ATOM 16925 H HE3 . LYS A 1 54 ? 5.290 -10.035 11.079 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 8 ATOM 16926 H HZ1 . LYS A 1 54 ? 4.350 -8.433 12.804 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 8 ATOM 16927 H HZ2 . LYS A 1 54 ? 5.966 -8.450 12.568 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 8 ATOM 16928 H HZ3 . LYS A 1 54 ? 5.060 -7.254 11.924 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 8 ATOM 16929 N N . VAL A 1 55 ? 3.065 -3.998 6.838 1.00 0.00 ? ? ? ? ? 55 VAL A N 8 ATOM 16930 C CA . VAL A 1 55 ? 3.091 -2.611 6.405 1.00 0.00 ? ? ? ? ? 55 VAL A CA 8 ATOM 16931 C C . VAL A 1 55 ? 3.778 -1.760 7.475 1.00 0.00 ? ? ? ? ? 55 VAL A C 8 ATOM 16932 O O . VAL A 1 55 ? 3.343 -1.732 8.625 1.00 0.00 ? ? ? ? ? 55 VAL A O 8 ATOM 16933 C CB . VAL A 1 55 ? 1.672 -2.137 6.084 1.00 0.00 ? ? ? ? ? 55 VAL A CB 8 ATOM 16934 C CG1 . VAL A 1 55 ? 1.685 -0.719 5.509 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 8 ATOM 16935 C CG2 . VAL A 1 55 ? 0.971 -3.108 5.132 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 8 ATOM 16936 H H . VAL A 1 55 ? 2.299 -4.241 7.433 1.00 0.00 ? ? ? ? ? 55 VAL A H 8 ATOM 16937 H HA . VAL A 1 55 ? 3.678 -2.564 5.488 1.00 0.00 ? ? ? ? ? 55 VAL A HA 8 ATOM 16938 H HB . VAL A 1 55 ? 1.107 -2.115 7.016 1.00 0.00 ? ? ? ? ? 55 VAL A HB 8 ATOM 16939 H HG11 . VAL A 1 55 ? 0.911 -0.629 4.747 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 8 ATOM 16940 H HG12 . VAL A 1 55 ? 1.493 -0.001 6.307 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 8 ATOM 16941 H HG13 . VAL A 1 55 ? 2.659 -0.516 5.064 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 8 ATOM 16942 H HG21 . VAL A 1 55 ? 1.691 -3.839 4.764 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 8 ATOM 16943 H HG22 . VAL A 1 55 ? 0.170 -3.623 5.663 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 8 ATOM 16944 H HG23 . VAL A 1 55 ? 0.552 -2.555 4.292 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 8 ATOM 16945 N N . ARG A 1 56 ? 4.841 -1.087 7.057 1.00 0.00 ? ? ? ? ? 56 ARG A N 8 ATOM 16946 C CA . ARG A 1 56 ? 5.592 -0.238 7.965 1.00 0.00 ? ? ? ? ? 56 ARG A CA 8 ATOM 16947 C C . ARG A 1 56 ? 5.730 1.171 7.383 1.00 0.00 ? ? ? ? ? 56 ARG A C 8 ATOM 16948 O O . ARG A 1 56 ? 5.916 1.333 6.178 1.00 0.00 ? ? ? ? ? 56 ARG A O 8 ATOM 16949 C CB . ARG A 1 56 ? 6.986 -0.811 8.229 1.00 0.00 ? ? ? ? ? 56 ARG A CB 8 ATOM 16950 C CG . ARG A 1 56 ? 7.755 0.055 9.229 1.00 0.00 ? ? ? ? ? 56 ARG A CG 8 ATOM 16951 C CD . ARG A 1 56 ? 8.907 0.792 8.543 1.00 0.00 ? ? ? ? ? 56 ARG A CD 8 ATOM 16952 N NE . ARG A 1 56 ? 10.131 0.700 9.371 1.00 0.00 ? ? ? ? ? 56 ARG A NE 8 ATOM 16953 C CZ . ARG A 1 56 ? 11.337 1.131 8.978 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 8 ATOM 16954 N NH1 . ARG A 1 56 ? 11.489 1.686 7.768 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 8 ATOM 16955 N NH2 . ARG A 1 56 ? 12.392 1.006 9.796 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 8 ATOM 16956 H H . ARG A 1 56 ? 5.188 -1.116 6.120 1.00 0.00 ? ? ? ? ? 56 ARG A H 8 ATOM 16957 H HA . ARG A 1 56 ? 5.008 -0.227 8.885 1.00 0.00 ? ? ? ? ? 56 ARG A HA 8 ATOM 16958 H HB2 . ARG A 1 56 ? 6.898 -1.827 8.615 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 8 ATOM 16959 H HB3 . ARG A 1 56 ? 7.541 -0.873 7.293 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 8 ATOM 16960 H HG2 . ARG A 1 56 ? 7.078 0.777 9.686 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 8 ATOM 16961 H HG3 . ARG A 1 56 ? 8.145 -0.570 10.032 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 8 ATOM 16962 H HD2 . ARG A 1 56 ? 9.091 0.361 7.559 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 8 ATOM 16963 H HD3 . ARG A 1 56 ? 8.641 1.838 8.389 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 8 ATOM 16964 H HE . ARG A 1 56 ? 10.052 0.290 10.279 1.00 0.00 ? ? ? ? ? 56 ARG A HE 8 ATOM 16965 H HH11 . ARG A 1 56 ? 10.703 1.779 7.158 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 8 ATOM 16966 H HH12 . ARG A 1 56 ? 12.390 2.008 7.475 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 8 ATOM 16967 H HH21 . ARG A 1 56 ? 12.278 0.592 10.698 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 8 ATOM 16968 H HH22 . ARG A 1 56 ? 13.292 1.328 9.503 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 8 ATOM 16969 N N . THR A 1 57 ? 5.633 2.153 8.266 1.00 0.00 ? ? ? ? ? 57 THR A N 8 ATOM 16970 C CA . THR A 1 57 ? 5.744 3.543 7.855 1.00 0.00 ? ? ? ? ? 57 THR A CA 8 ATOM 16971 C C . THR A 1 57 ? 6.644 4.314 8.822 1.00 0.00 ? ? ? ? ? 57 THR A C 8 ATOM 16972 O O . THR A 1 57 ? 7.022 3.797 9.872 1.00 0.00 ? ? ? ? ? 57 THR A O 8 ATOM 16973 C CB . THR A 1 57 ? 4.330 4.119 7.750 1.00 0.00 ? ? ? ? ? 57 THR A CB 8 ATOM 16974 O OG1 . THR A 1 57 ? 4.538 5.494 7.438 1.00 0.00 ? ? ? ? ? 57 THR A OG1 8 ATOM 16975 C CG2 . THR A 1 57 ? 3.608 4.148 9.098 1.00 0.00 ? ? ? ? ? 57 THR A CG2 8 ATOM 16976 H H . THR A 1 57 ? 5.481 2.013 9.245 1.00 0.00 ? ? ? ? ? 57 THR A H 8 ATOM 16977 H HA . THR A 1 57 ? 6.224 3.574 6.877 1.00 0.00 ? ? ? ? ? 57 THR A HA 8 ATOM 16978 H HB . THR A 1 57 ? 3.745 3.580 7.005 1.00 0.00 ? ? ? ? ? 57 THR A HB 8 ATOM 16979 H HG1 . THR A 1 57 ? 4.828 5.990 8.257 1.00 0.00 ? ? ? ? ? 57 THR A HG1 8 ATOM 16980 H HG21 . THR A 1 57 ? 3.015 3.240 9.212 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 8 ATOM 16981 H HG22 . THR A 1 57 ? 4.341 4.206 9.902 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 8 ATOM 16982 H HG23 . THR A 1 57 ? 2.952 5.017 9.140 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 8 ATOM 16983 N N . THR A 1 58 ? 6.962 5.540 8.433 1.00 0.00 ? ? ? ? ? 58 THR A N 8 ATOM 16984 C CA . THR A 1 58 ? 7.811 6.389 9.252 1.00 0.00 ? ? ? ? ? 58 THR A CA 8 ATOM 16985 C C . THR A 1 58 ? 6.967 7.182 10.252 1.00 0.00 ? ? ? ? ? 58 THR A C 8 ATOM 16986 O O . THR A 1 58 ? 7.404 8.215 10.757 1.00 0.00 ? ? ? ? ? 58 THR A O 8 ATOM 16987 C CB . THR A 1 58 ? 8.637 7.274 8.317 1.00 0.00 ? ? ? ? ? 58 THR A CB 8 ATOM 16988 O OG1 . THR A 1 58 ? 7.693 8.208 7.799 1.00 0.00 ? ? ? ? ? 58 THR A OG1 8 ATOM 16989 C CG2 . THR A 1 58 ? 9.131 6.520 7.081 1.00 0.00 ? ? ? ? ? 58 THR A CG2 8 ATOM 16990 H H . THR A 1 58 ? 6.651 5.954 7.577 1.00 0.00 ? ? ? ? ? 58 THR A H 8 ATOM 16991 H HA . THR A 1 58 ? 8.478 5.751 9.832 1.00 0.00 ? ? ? ? ? 58 THR A HA 8 ATOM 16992 H HB . THR A 1 58 ? 9.469 7.735 8.851 1.00 0.00 ? ? ? ? ? 58 THR A HB 8 ATOM 16993 H HG1 . THR A 1 58 ? 8.164 9.036 7.495 1.00 0.00 ? ? ? ? ? 58 THR A HG1 8 ATOM 16994 H HG21 . THR A 1 58 ? 8.653 6.928 6.191 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 8 ATOM 16995 H HG22 . THR A 1 58 ? 10.213 6.631 6.996 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 8 ATOM 16996 H HG23 . THR A 1 58 ? 8.881 5.463 7.176 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 8 ATOM 16997 N N . ALA A 1 59 ? 5.772 6.669 10.507 1.00 0.00 ? ? ? ? ? 59 ALA A N 8 ATOM 16998 C CA . ALA A 1 59 ? 4.863 7.316 11.437 1.00 0.00 ? ? ? ? ? 59 ALA A CA 8 ATOM 16999 C C . ALA A 1 59 ? 3.754 6.336 11.825 1.00 0.00 ? ? ? ? ? 59 ALA A C 8 ATOM 17000 O O . ALA A 1 59 ? 2.623 6.455 11.356 1.00 0.00 ? ? ? ? ? 59 ALA A O 8 ATOM 17001 C CB . ALA A 1 59 ? 4.314 8.598 10.806 1.00 0.00 ? ? ? ? ? 59 ALA A CB 8 ATOM 17002 H H . ALA A 1 59 ? 5.424 5.829 10.091 1.00 0.00 ? ? ? ? ? 59 ALA A H 8 ATOM 17003 H HA . ALA A 1 59 ? 5.432 7.580 12.328 1.00 0.00 ? ? ? ? ? 59 ALA A HA 8 ATOM 17004 H HB1 . ALA A 1 59 ? 5.029 8.979 10.077 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 8 ATOM 17005 H HB2 . ALA A 1 59 ? 3.368 8.381 10.308 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 8 ATOM 17006 H HB3 . ALA A 1 59 ? 4.153 9.345 11.583 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 8 ATOM 17007 N N . PRO A 1 60 ? 4.127 5.365 12.701 1.00 0.00 ? ? ? ? ? 60 PRO A N 8 ATOM 17008 C CA . PRO A 1 60 ? 3.177 4.364 13.157 1.00 0.00 ? ? ? ? ? 60 PRO A CA 8 ATOM 17009 C C . PRO A 1 60 ? 2.203 4.958 14.177 1.00 0.00 ? ? ? ? ? 60 PRO A C 8 ATOM 17010 O O . PRO A 1 60 ? 1.308 4.267 14.662 1.00 0.00 ? ? ? ? ? 60 PRO A O 8 ATOM 17011 C CB . PRO A 1 60 ? 4.030 3.245 13.732 1.00 0.00 ? ? ? ? ? 60 PRO A CB 8 ATOM 17012 C CG . PRO A 1 60 ? 5.395 3.857 14.000 1.00 0.00 ? ? ? ? ? 60 PRO A CG 8 ATOM 17013 C CD . PRO A 1 60 ? 5.457 5.193 13.277 1.00 0.00 ? ? ? ? ? 60 PRO A CD 8 ATOM 17014 H HA . PRO A 1 60 ? 2.613 4.047 12.394 1.00 0.00 ? ? ? ? ? 60 PRO A HA 8 ATOM 17015 H HB2 . PRO A 1 60 ? 3.591 2.852 14.649 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 8 ATOM 17016 H HB3 . PRO A 1 60 ? 4.105 2.413 13.033 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 8 ATOM 17017 H HG2 . PRO A 1 60 ? 5.549 3.995 15.070 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 8 ATOM 17018 H HG3 . PRO A 1 60 ? 6.186 3.195 13.647 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 8 ATOM 17019 H HD2 . PRO A 1 60 ? 5.699 6.004 13.963 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 8 ATOM 17020 H HD3 . PRO A 1 60 ? 6.226 5.190 12.504 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 8 ATOM 17021 N N . GLU A 1 61 ? 2.410 6.233 14.473 1.00 0.00 ? ? ? ? ? 61 GLU A N 8 ATOM 17022 C CA . GLU A 1 61 ? 1.562 6.928 15.426 1.00 0.00 ? ? ? ? ? 61 GLU A CA 8 ATOM 17023 C C . GLU A 1 61 ? 0.852 8.101 14.748 1.00 0.00 ? ? ? ? ? 61 GLU A C 8 ATOM 17024 O O . GLU A 1 61 ? 0.266 8.949 15.420 1.00 0.00 ? ? ? ? ? 61 GLU A O 8 ATOM 17025 C CB . GLU A 1 61 ? 2.370 7.401 16.636 1.00 0.00 ? ? ? ? ? 61 GLU A CB 8 ATOM 17026 C CG . GLU A 1 61 ? 3.473 8.373 16.213 1.00 0.00 ? ? ? ? ? 61 GLU A CG 8 ATOM 17027 C CD . GLU A 1 61 ? 4.343 8.770 17.408 1.00 0.00 ? ? ? ? ? 61 GLU A CD 8 ATOM 17028 O OE1 . GLU A 1 61 ? 5.486 8.267 17.470 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 8 ATOM 17029 O OE2 . GLU A 1 61 ? 3.845 9.566 18.232 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 8 ATOM 17030 H H . GLU A 1 61 ? 3.141 6.788 14.074 1.00 0.00 ? ? ? ? ? 61 GLU A H 8 ATOM 17031 H HA . GLU A 1 61 ? 0.829 6.190 15.753 1.00 0.00 ? ? ? ? ? 61 GLU A HA 8 ATOM 17032 H HB2 . GLU A 1 61 ? 1.708 7.886 17.353 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 8 ATOM 17033 H HB3 . GLU A 1 61 ? 2.812 6.542 17.141 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 8 ATOM 17034 H HG2 . GLU A 1 61 ? 4.094 7.912 15.444 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 8 ATOM 17035 H HG3 . GLU A 1 61 ? 3.027 9.264 15.771 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 8 ATOM 17036 N N . LYS A 1 62 ? 0.929 8.114 13.426 1.00 0.00 ? ? ? ? ? 62 LYS A N 8 ATOM 17037 C CA . LYS A 1 62 ? 0.301 9.169 12.650 1.00 0.00 ? ? ? ? ? 62 LYS A CA 8 ATOM 17038 C C . LYS A 1 62 ? -0.644 8.547 11.620 1.00 0.00 ? ? ? ? ? 62 LYS A C 8 ATOM 17039 O O . LYS A 1 62 ? -1.804 8.944 11.516 1.00 0.00 ? ? ? ? ? 62 LYS A O 8 ATOM 17040 C CB . LYS A 1 62 ? 1.361 10.086 12.036 1.00 0.00 ? ? ? ? ? 62 LYS A CB 8 ATOM 17041 C CG . LYS A 1 62 ? 2.009 10.968 13.105 1.00 0.00 ? ? ? ? ? 62 LYS A CG 8 ATOM 17042 C CD . LYS A 1 62 ? 3.075 11.878 12.492 1.00 0.00 ? ? ? ? ? 62 LYS A CD 8 ATOM 17043 C CE . LYS A 1 62 ? 4.255 12.062 13.449 1.00 0.00 ? ? ? ? ? 62 LYS A CE 8 ATOM 17044 N NZ . LYS A 1 62 ? 4.728 13.464 13.426 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 8 ATOM 17045 H H . LYS A 1 62 ? 1.408 7.421 12.887 1.00 0.00 ? ? ? ? ? 62 LYS A H 8 ATOM 17046 H HA . LYS A 1 62 ? -0.289 9.775 13.338 1.00 0.00 ? ? ? ? ? 62 LYS A HA 8 ATOM 17047 H HB2 . LYS A 1 62 ? 2.125 9.486 11.542 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 8 ATOM 17048 H HB3 . LYS A 1 62 ? 0.905 10.713 11.269 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 8 ATOM 17049 H HG2 . LYS A 1 62 ? 1.246 11.574 13.593 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 8 ATOM 17050 H HG3 . LYS A 1 62 ? 2.459 10.341 13.875 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 8 ATOM 17051 H HD2 . LYS A 1 62 ? 3.427 11.451 11.553 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 8 ATOM 17052 H HD3 . LYS A 1 62 ? 2.639 12.849 12.257 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 8 ATOM 17053 H HE2 . LYS A 1 62 ? 3.956 11.789 14.461 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 8 ATOM 17054 H HE3 . LYS A 1 62 ? 5.068 11.393 13.166 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 8 ATOM 17055 H HZ1 . LYS A 1 62 ? 3.943 14.081 13.485 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 8 ATOM 17056 H HZ2 . LYS A 1 62 ? 5.336 13.624 14.204 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 8 ATOM 17057 H HZ3 . LYS A 1 62 ? 5.223 13.635 12.575 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 8 ATOM 17058 N N . TYR A 1 63 ? -0.114 7.580 10.886 1.00 0.00 ? ? ? ? ? 63 TYR A N 8 ATOM 17059 C CA . TYR A 1 63 ? -0.896 6.898 9.868 1.00 0.00 ? ? ? ? ? 63 TYR A CA 8 ATOM 17060 C C . TYR A 1 63 ? -1.352 5.523 10.358 1.00 0.00 ? ? ? ? ? 63 TYR A C 8 ATOM 17061 O O . TYR A 1 63 ? -0.529 4.641 10.598 1.00 0.00 ? ? ? ? ? 63 TYR A O 8 ATOM 17062 C CB . TYR A 1 63 ? 0.038 6.716 8.670 1.00 0.00 ? ? ? ? ? 63 TYR A CB 8 ATOM 17063 C CG . TYR A 1 63 ? 0.758 7.997 8.242 1.00 0.00 ? ? ? ? ? 63 TYR A CG 8 ATOM 17064 C CD1 . TYR A 1 63 ? 2.137 8.052 8.257 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 8 ATOM 17065 C CD2 . TYR A 1 63 ? 0.028 9.097 7.840 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 8 ATOM 17066 C CE1 . TYR A 1 63 ? 2.814 9.257 7.853 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 8 ATOM 17067 C CE2 . TYR A 1 63 ? 0.705 10.302 7.437 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 8 ATOM 17068 C CZ . TYR A 1 63 ? 2.064 10.323 7.463 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 8 ATOM 17069 O OH . TYR A 1 63 ? 2.703 11.461 7.082 1.00 0.00 ? ? ? ? ? 63 TYR A OH 8 ATOM 17070 H H . TYR A 1 63 ? 0.830 7.263 10.977 1.00 0.00 ? ? ? ? ? 63 TYR A H 8 ATOM 17071 H HA . TYR A 1 63 ? -1.773 7.509 9.653 1.00 0.00 ? ? ? ? ? 63 TYR A HA 8 ATOM 17072 H HB2 . TYR A 1 63 ? 0.783 5.958 8.915 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 8 ATOM 17073 H HB3 . TYR A 1 63 ? -0.538 6.336 7.827 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 8 ATOM 17074 H HD1 . TYR A 1 63 ? 2.713 7.183 8.574 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 8 ATOM 17075 H HD2 . TYR A 1 63 ? -1.061 9.053 7.828 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 8 ATOM 17076 H HE1 . TYR A 1 63 ? 3.902 9.314 7.860 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 8 ATOM 17077 H HE2 . TYR A 1 63 ? 0.140 11.178 7.117 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 8 ATOM 17078 H HH . TYR A 1 63 ? 3.610 11.501 7.502 1.00 0.00 ? ? ? ? ? 63 TYR A HH 8 ATOM 17079 N N . ARG A 1 64 ? -2.663 5.382 10.491 1.00 0.00 ? ? ? ? ? 64 ARG A N 8 ATOM 17080 C CA . ARG A 1 64 ? -3.238 4.128 10.947 1.00 0.00 ? ? ? ? ? 64 ARG A CA 8 ATOM 17081 C C . ARG A 1 64 ? -3.337 3.136 9.787 1.00 0.00 ? ? ? ? ? 64 ARG A C 8 ATOM 17082 O O . ARG A 1 64 ? -4.184 3.286 8.907 1.00 0.00 ? ? ? ? ? 64 ARG A O 8 ATOM 17083 C CB . ARG A 1 64 ? -4.631 4.346 11.543 1.00 0.00 ? ? ? ? ? 64 ARG A CB 8 ATOM 17084 C CG . ARG A 1 64 ? -5.044 3.162 12.419 1.00 0.00 ? ? ? ? ? 64 ARG A CG 8 ATOM 17085 C CD . ARG A 1 64 ? -5.556 3.638 13.779 1.00 0.00 ? ? ? ? ? 64 ARG A CD 8 ATOM 17086 N NE . ARG A 1 64 ? -7.016 3.419 13.875 1.00 0.00 ? ? ? ? ? 64 ARG A NE 8 ATOM 17087 C CZ . ARG A 1 64 ? -7.936 4.251 13.369 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 8 ATOM 17088 N NH1 . ARG A 1 64 ? -7.552 5.364 12.728 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 8 ATOM 17089 N NH2 . ARG A 1 64 ? -9.240 3.972 13.504 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 8 ATOM 17090 H H . ARG A 1 64 ? -3.325 6.104 10.293 1.00 0.00 ? ? ? ? ? 64 ARG A H 8 ATOM 17091 H HA . ARG A 1 64 ? -2.551 3.769 11.713 1.00 0.00 ? ? ? ? ? 64 ARG A HA 8 ATOM 17092 H HB2 . ARG A 1 64 ? -4.637 5.261 12.136 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 8 ATOM 17093 H HB3 . ARG A 1 64 ? -5.356 4.481 10.741 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 8 ATOM 17094 H HG2 . ARG A 1 64 ? -5.820 2.586 11.915 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 8 ATOM 17095 H HG3 . ARG A 1 64 ? -4.193 2.495 12.559 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 8 ATOM 17096 H HD2 . ARG A 1 64 ? -5.046 3.100 14.578 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 8 ATOM 17097 H HD3 . ARG A 1 64 ? -5.329 4.696 13.912 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 8 ATOM 17098 H HE . ARG A 1 64 ? -7.337 2.598 14.348 1.00 0.00 ? ? ? ? ? 64 ARG A HE 8 ATOM 17099 H HH11 . ARG A 1 64 ? -6.579 5.572 12.628 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 8 ATOM 17100 H HH12 . ARG A 1 64 ? -8.239 5.985 12.350 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 8 ATOM 17101 H HH21 . ARG A 1 64 ? -9.526 3.142 13.982 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 8 ATOM 17102 H HH22 . ARG A 1 64 ? -9.926 4.593 13.126 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 8 ATOM 17103 N N . VAL A 1 65 ? -2.460 2.144 9.822 1.00 0.00 ? ? ? ? ? 65 VAL A N 8 ATOM 17104 C CA . VAL A 1 65 ? -2.438 1.127 8.784 1.00 0.00 ? ? ? ? ? 65 VAL A CA 8 ATOM 17105 C C . VAL A 1 65 ? -3.057 -0.163 9.327 1.00 0.00 ? ? ? ? ? 65 VAL A C 8 ATOM 17106 O O . VAL A 1 65 ? -2.717 -0.605 10.423 1.00 0.00 ? ? ? ? ? 65 VAL A O 8 ATOM 17107 C CB . VAL A 1 65 ? -1.010 0.935 8.270 1.00 0.00 ? ? ? ? ? 65 VAL A CB 8 ATOM 17108 C CG1 . VAL A 1 65 ? -1.010 0.358 6.853 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 8 ATOM 17109 C CG2 . VAL A 1 65 ? -0.225 2.247 8.328 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 8 ATOM 17110 H H . VAL A 1 65 ? -1.774 2.029 10.541 1.00 0.00 ? ? ? ? ? 65 VAL A H 8 ATOM 17111 H HA . VAL A 1 65 ? -3.049 1.488 7.957 1.00 0.00 ? ? ? ? ? 65 VAL A HA 8 ATOM 17112 H HB . VAL A 1 65 ? -0.512 0.218 8.924 1.00 0.00 ? ? ? ? ? 65 VAL A HB 8 ATOM 17113 H HG11 . VAL A 1 65 ? -0.403 0.988 6.204 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 8 ATOM 17114 H HG12 . VAL A 1 65 ? -0.596 -0.650 6.871 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 8 ATOM 17115 H HG13 . VAL A 1 65 ? -2.032 0.324 6.475 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 8 ATOM 17116 H HG21 . VAL A 1 65 ? -0.280 2.659 9.335 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 8 ATOM 17117 H HG22 . VAL A 1 65 ? 0.817 2.059 8.069 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 8 ATOM 17118 H HG23 . VAL A 1 65 ? -0.652 2.957 7.620 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 8 ATOM 17119 N N . LYS A 1 66 ? -3.954 -0.730 8.534 1.00 0.00 ? ? ? ? ? 66 LYS A N 8 ATOM 17120 C CA . LYS A 1 66 ? -4.624 -1.960 8.921 1.00 0.00 ? ? ? ? ? 66 LYS A CA 8 ATOM 17121 C C . LYS A 1 66 ? -5.260 -2.600 7.685 1.00 0.00 ? ? ? ? ? 66 LYS A C 8 ATOM 17122 O O . LYS A 1 66 ? -5.901 -1.916 6.888 1.00 0.00 ? ? ? ? ? 66 LYS A O 8 ATOM 17123 C CB . LYS A 1 66 ? -5.615 -1.696 10.056 1.00 0.00 ? ? ? ? ? 66 LYS A CB 8 ATOM 17124 C CG . LYS A 1 66 ? -6.727 -2.747 10.068 1.00 0.00 ? ? ? ? ? 66 LYS A CG 8 ATOM 17125 C CD . LYS A 1 66 ? -7.968 -2.241 9.330 1.00 0.00 ? ? ? ? ? 66 LYS A CD 8 ATOM 17126 C CE . LYS A 1 66 ? -8.738 -1.229 10.182 1.00 0.00 ? ? ? ? ? 66 LYS A CE 8 ATOM 17127 N NZ . LYS A 1 66 ? -10.033 -1.797 10.616 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 8 ATOM 17128 H H . LYS A 1 66 ? -4.225 -0.363 7.643 1.00 0.00 ? ? ? ? ? 66 LYS A H 8 ATOM 17129 H HA . LYS A 1 66 ? -3.863 -2.638 9.308 1.00 0.00 ? ? ? ? ? 66 LYS A HA 8 ATOM 17130 H HB2 . LYS A 1 66 ? -5.090 -1.706 11.011 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 8 ATOM 17131 H HB3 . LYS A 1 66 ? -6.049 -0.703 9.941 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 8 ATOM 17132 H HG2 . LYS A 1 66 ? -6.370 -3.665 9.600 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 8 ATOM 17133 H HG3 . LYS A 1 66 ? -6.987 -2.995 11.097 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 8 ATOM 17134 H HD2 . LYS A 1 66 ? -7.672 -1.778 8.389 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 8 ATOM 17135 H HD3 . LYS A 1 66 ? -8.616 -3.081 9.082 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 8 ATOM 17136 H HE2 . LYS A 1 66 ? -8.144 -0.953 11.053 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 8 ATOM 17137 H HE3 . LYS A 1 66 ? -8.907 -0.317 9.609 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 8 ATOM 17138 H HZ1 . LYS A 1 66 ? -10.179 -2.679 10.167 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 8 ATOM 17139 H HZ2 . LYS A 1 66 ? -10.025 -1.927 11.608 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 8 ATOM 17140 H HZ3 . LYS A 1 66 ? -10.772 -1.171 10.368 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 8 ATOM 17141 N N . PRO A 1 67 ? -5.055 -3.938 7.561 1.00 0.00 ? ? ? ? ? 67 PRO A N 8 ATOM 17142 C CA . PRO A 1 67 ? -4.283 -4.672 8.549 1.00 0.00 ? ? ? ? ? 67 PRO A CA 8 ATOM 17143 C C . PRO A 1 67 ? -2.787 -4.394 8.394 1.00 0.00 ? ? ? ? ? 67 PRO A C 8 ATOM 17144 O O . PRO A 1 67 ? -2.259 -4.423 7.283 1.00 0.00 ? ? ? ? ? 67 PRO A O 8 ATOM 17145 C CB . PRO A 1 67 ? -4.642 -6.132 8.324 1.00 0.00 ? ? ? ? ? 67 PRO A CB 8 ATOM 17146 C CG . PRO A 1 67 ? -5.237 -6.204 6.927 1.00 0.00 ? ? ? ? ? 67 PRO A CG 8 ATOM 17147 C CD . PRO A 1 67 ? -5.551 -4.786 6.480 1.00 0.00 ? ? ? ? ? 67 PRO A CD 8 ATOM 17148 H HA . PRO A 1 67 ? -4.523 -4.369 9.472 1.00 0.00 ? ? ? ? ? 67 PRO A HA 8 ATOM 17149 H HB2 . PRO A 1 67 ? -3.761 -6.768 8.407 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 8 ATOM 17150 H HB3 . PRO A 1 67 ? -5.357 -6.478 9.071 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 8 ATOM 17151 H HG2 . PRO A 1 67 ? -4.537 -6.676 6.238 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 8 ATOM 17152 H HG3 . PRO A 1 67 ? -6.142 -6.813 6.929 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 8 ATOM 17153 H HD2 . PRO A 1 67 ? -5.060 -4.551 5.536 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 8 ATOM 17154 H HD3 . PRO A 1 67 ? -6.621 -4.646 6.327 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 8 ATOM 17155 N N . SER A 1 68 ? -2.146 -4.130 9.523 1.00 0.00 ? ? ? ? ? 68 SER A N 8 ATOM 17156 C CA . SER A 1 68 ? -0.721 -3.846 9.526 1.00 0.00 ? ? ? ? ? 68 SER A CA 8 ATOM 17157 C C . SER A 1 68 ? 0.039 -4.992 10.196 1.00 0.00 ? ? ? ? ? 68 SER A C 8 ATOM 17158 O O . SER A 1 68 ? 0.921 -4.758 11.022 1.00 0.00 ? ? ? ? ? 68 SER A O 8 ATOM 17159 C CB . SER A 1 68 ? -0.424 -2.525 10.237 1.00 0.00 ? ? ? ? ? 68 SER A CB 8 ATOM 17160 O OG . SER A 1 68 ? -0.738 -2.584 11.626 1.00 0.00 ? ? ? ? ? 68 SER A OG 8 ATOM 17161 H H . SER A 1 68 ? -2.583 -4.108 10.422 1.00 0.00 ? ? ? ? ? 68 SER A H 8 ATOM 17162 H HA . SER A 1 68 ? -0.441 -3.764 8.476 1.00 0.00 ? ? ? ? ? 68 SER A HA 8 ATOM 17163 H HB2 . SER A 1 68 ? 0.630 -2.276 10.114 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 8 ATOM 17164 H HB3 . SER A 1 68 ? -0.997 -1.724 9.769 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 8 ATOM 17165 H HG . SER A 1 68 ? -1.412 -3.302 11.794 1.00 0.00 ? ? ? ? ? 68 SER A HG 8 ATOM 17166 N N . ASN A 1 69 ? -0.330 -6.207 9.817 1.00 0.00 ? ? ? ? ? 69 ASN A N 8 ATOM 17167 C CA . ASN A 1 69 ? 0.306 -7.390 10.371 1.00 0.00 ? ? ? ? ? 69 ASN A CA 8 ATOM 17168 C C . ASN A 1 69 ? -0.559 -8.616 10.071 1.00 0.00 ? ? ? ? ? 69 ASN A C 8 ATOM 17169 O O . ASN A 1 69 ? -1.415 -8.987 10.873 1.00 0.00 ? ? ? ? ? 69 ASN A O 8 ATOM 17170 C CB . ASN A 1 69 ? 0.454 -7.275 11.889 1.00 0.00 ? ? ? ? ? 69 ASN A CB 8 ATOM 17171 C CG . ASN A 1 69 ? 1.924 -7.366 12.305 1.00 0.00 ? ? ? ? ? 69 ASN A CG 8 ATOM 17172 O OD1 . ASN A 1 69 ? 2.522 -8.429 12.341 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 8 ATOM 17173 N ND2 . ASN A 1 69 ? 2.471 -6.194 12.616 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 8 ATOM 17174 H H . ASN A 1 69 ? -1.048 -6.388 9.145 1.00 0.00 ? ? ? ? ? 69 ASN A H 8 ATOM 17175 H HA . ASN A 1 69 ? 1.283 -7.441 9.890 1.00 0.00 ? ? ? ? ? 69 ASN A HA 8 ATOM 17176 H HB2 . ASN A 1 69 ? 0.034 -6.329 12.229 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 8 ATOM 17177 H HB3 . ASN A 1 69 ? -0.114 -8.069 12.374 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 8 ATOM 17178 H HD21 . ASN A 1 69 ? 1.924 -5.358 12.566 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 8 ATOM 17179 H HD22 . ASN A 1 69 ? 3.429 -6.149 12.901 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 8 ATOM 17180 N N . SER A 1 70 ? -0.305 -9.212 8.915 1.00 0.00 ? ? ? ? ? 70 SER A N 8 ATOM 17181 C CA . SER A 1 70 ? -1.049 -10.388 8.500 1.00 0.00 ? ? ? ? ? 70 SER A CA 8 ATOM 17182 C C . SER A 1 70 ? -0.446 -10.963 7.217 1.00 0.00 ? ? ? ? ? 70 SER A C 8 ATOM 17183 O O . SER A 1 70 ? 0.560 -10.459 6.719 1.00 0.00 ? ? ? ? ? 70 SER A O 8 ATOM 17184 C CB . SER A 1 70 ? -2.528 -10.058 8.289 1.00 0.00 ? ? ? ? ? 70 SER A CB 8 ATOM 17185 O OG . SER A 1 70 ? -3.353 -11.215 8.395 1.00 0.00 ? ? ? ? ? 70 SER A OG 8 ATOM 17186 H H . SER A 1 70 ? 0.394 -8.903 8.269 1.00 0.00 ? ? ? ? ? 70 SER A H 8 ATOM 17187 H HA . SER A 1 70 ? -0.949 -11.098 9.321 1.00 0.00 ? ? ? ? ? 70 SER A HA 8 ATOM 17188 H HB2 . SER A 1 70 ? -2.843 -9.320 9.026 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 8 ATOM 17189 H HB3 . SER A 1 70 ? -2.662 -9.605 7.307 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 8 ATOM 17190 H HG . SER A 1 70 ? -3.114 -11.732 9.217 1.00 0.00 ? ? ? ? ? 70 SER A HG 8 ATOM 17191 N N . SER A 1 71 ? -1.085 -12.011 6.718 1.00 0.00 ? ? ? ? ? 71 SER A N 8 ATOM 17192 C CA . SER A 1 71 ? -0.624 -12.661 5.503 1.00 0.00 ? ? ? ? ? 71 SER A CA 8 ATOM 17193 C C . SER A 1 71 ? -1.753 -12.705 4.472 1.00 0.00 ? ? ? ? ? 71 SER A C 8 ATOM 17194 O O . SER A 1 71 ? -2.927 -12.610 4.828 1.00 0.00 ? ? ? ? ? 71 SER A O 8 ATOM 17195 C CB . SER A 1 71 ? -0.114 -14.074 5.793 1.00 0.00 ? ? ? ? ? 71 SER A CB 8 ATOM 17196 O OG . SER A 1 71 ? -1.180 -14.982 6.057 1.00 0.00 ? ? ? ? ? 71 SER A OG 8 ATOM 17197 H H . SER A 1 71 ? -1.902 -12.416 7.129 1.00 0.00 ? ? ? ? ? 71 SER A H 8 ATOM 17198 H HA . SER A 1 71 ? 0.200 -12.045 5.142 1.00 0.00 ? ? ? ? ? 71 SER A HA 8 ATOM 17199 H HB2 . SER A 1 71 ? 0.465 -14.432 4.941 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 8 ATOM 17200 H HB3 . SER A 1 71 ? 0.560 -14.048 6.648 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 8 ATOM 17201 H HG . SER A 1 71 ? -1.447 -14.926 7.019 1.00 0.00 ? ? ? ? ? 71 SER A HG 8 ATOM 17202 N N . CYS A 1 72 ? -1.360 -12.848 3.215 1.00 0.00 ? ? ? ? ? 72 CYS A N 8 ATOM 17203 C CA . CYS A 1 72 ? -2.325 -12.906 2.131 1.00 0.00 ? ? ? ? ? 72 CYS A CA 8 ATOM 17204 C C . CYS A 1 72 ? -2.196 -14.268 1.445 1.00 0.00 ? ? ? ? ? 72 CYS A C 8 ATOM 17205 O O . CYS A 1 72 ? -1.154 -14.581 0.871 1.00 0.00 ? ? ? ? ? 72 CYS A O 8 ATOM 17206 C CB . CYS A 1 72 ? -2.138 -11.751 1.145 1.00 0.00 ? ? ? ? ? 72 CYS A CB 8 ATOM 17207 S SG . CYS A 1 72 ? -3.307 -11.924 -0.252 1.00 0.00 ? ? ? ? ? 72 CYS A SG 8 ATOM 17208 H H . CYS A 1 72 ? -0.403 -12.924 2.934 1.00 0.00 ? ? ? ? ? 72 CYS A H 8 ATOM 17209 H HA . CYS A 1 72 ? -3.310 -12.792 2.582 1.00 0.00 ? ? ? ? ? 72 CYS A HA 8 ATOM 17210 H HB2 . CYS A 1 72 ? -2.302 -10.800 1.652 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 8 ATOM 17211 H HB3 . CYS A 1 72 ? -1.113 -11.741 0.773 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 8 ATOM 17212 H HG . CYS A 1 72 ? -2.757 -13.024 -0.758 1.00 0.00 ? ? ? ? ? 72 CYS A HG 8 ATOM 17213 N N . ASP A 1 73 ? -3.269 -15.040 1.527 1.00 0.00 ? ? ? ? ? 73 ASP A N 8 ATOM 17214 C CA . ASP A 1 73 ? -3.289 -16.361 0.921 1.00 0.00 ? ? ? ? ? 73 ASP A CA 8 ATOM 17215 C C . ASP A 1 73 ? -2.885 -16.248 -0.550 1.00 0.00 ? ? ? ? ? 73 ASP A C 8 ATOM 17216 O O . ASP A 1 73 ? -2.928 -15.163 -1.128 1.00 0.00 ? ? ? ? ? 73 ASP A O 8 ATOM 17217 C CB . ASP A 1 73 ? -4.689 -16.973 0.982 1.00 0.00 ? ? ? ? ? 73 ASP A CB 8 ATOM 17218 C CG . ASP A 1 73 ? -5.071 -17.582 2.333 1.00 0.00 ? ? ? ? ? 73 ASP A CG 8 ATOM 17219 O OD1 . ASP A 1 73 ? -4.364 -18.524 2.751 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 8 ATOM 17220 O OD2 . ASP A 1 73 ? -6.061 -17.091 2.917 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 8 ATOM 17221 H H . ASP A 1 73 ? -4.112 -14.777 1.996 1.00 0.00 ? ? ? ? ? 73 ASP A H 8 ATOM 17222 H HA . ASP A 1 73 ? -2.583 -16.953 1.503 1.00 0.00 ? ? ? ? ? 73 ASP A HA 8 ATOM 17223 H HB2 . ASP A 1 73 ? -5.418 -16.203 0.729 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 8 ATOM 17224 H HB3 . ASP A 1 73 ? -4.765 -17.747 0.218 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 8 ATOM 17225 N N . PRO A 1 74 ? -2.493 -17.414 -1.129 1.00 0.00 ? ? ? ? ? 74 PRO A N 8 ATOM 17226 C CA . PRO A 1 74 ? -2.082 -17.457 -2.522 1.00 0.00 ? ? ? ? ? 74 PRO A CA 8 ATOM 17227 C C . PRO A 1 74 ? -3.292 -17.362 -3.454 1.00 0.00 ? ? ? ? ? 74 PRO A C 8 ATOM 17228 O O . PRO A 1 74 ? -4.328 -17.975 -3.197 1.00 0.00 ? ? ? ? ? 74 PRO A O 8 ATOM 17229 C CB . PRO A 1 74 ? -1.322 -18.765 -2.668 1.00 0.00 ? ? ? ? ? 74 PRO A CB 8 ATOM 17230 C CG . PRO A 1 74 ? -1.732 -19.620 -1.480 1.00 0.00 ? ? ? ? ? 74 PRO A CG 8 ATOM 17231 C CD . PRO A 1 74 ? -2.430 -18.718 -0.475 1.00 0.00 ? ? ? ? ? 74 PRO A CD 8 ATOM 17232 H HA . PRO A 1 74 ? -1.508 -16.668 -2.739 1.00 0.00 ? ? ? ? ? 74 PRO A HA 8 ATOM 17233 H HB2 . PRO A 1 74 ? -1.570 -19.259 -3.608 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 8 ATOM 17234 H HB3 . PRO A 1 74 ? -0.246 -18.593 -2.673 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 8 ATOM 17235 H HG2 . PRO A 1 74 ? -2.396 -20.424 -1.798 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 8 ATOM 17236 H HG3 . PRO A 1 74 ? -0.858 -20.090 -1.028 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 8 ATOM 17237 H HD2 . PRO A 1 74 ? -3.427 -19.090 -0.236 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 8 ATOM 17238 H HD3 . PRO A 1 74 ? -1.876 -18.665 0.462 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 8 ATOM 17239 N N . GLY A 1 75 ? -3.122 -16.588 -4.516 1.00 0.00 ? ? ? ? ? 75 GLY A N 8 ATOM 17240 C CA . GLY A 1 75 ? -4.187 -16.405 -5.487 1.00 0.00 ? ? ? ? ? 75 GLY A CA 8 ATOM 17241 C C . GLY A 1 75 ? -5.334 -15.585 -4.894 1.00 0.00 ? ? ? ? ? 75 GLY A C 8 ATOM 17242 O O . GLY A 1 75 ? -6.496 -15.797 -5.237 1.00 0.00 ? ? ? ? ? 75 GLY A O 8 ATOM 17243 H H . GLY A 1 75 ? -2.277 -16.093 -4.717 1.00 0.00 ? ? ? ? ? 75 GLY A H 8 ATOM 17244 H HA2 . GLY A 1 75 ? -3.795 -15.902 -6.371 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 8 ATOM 17245 H HA3 . GLY A 1 75 ? -4.560 -17.376 -5.811 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 8 ATOM 17246 N N . ALA A 1 76 ? -4.968 -14.665 -4.013 1.00 0.00 ? ? ? ? ? 76 ALA A N 8 ATOM 17247 C CA . ALA A 1 76 ? -5.952 -13.812 -3.369 1.00 0.00 ? ? ? ? ? 76 ALA A CA 8 ATOM 17248 C C . ALA A 1 76 ? -5.414 -12.381 -3.301 1.00 0.00 ? ? ? ? ? 76 ALA A C 8 ATOM 17249 O O . ALA A 1 76 ? -4.310 -12.107 -3.768 1.00 0.00 ? ? ? ? ? 76 ALA A O 8 ATOM 17250 C CB . ALA A 1 76 ? -6.289 -14.374 -1.986 1.00 0.00 ? ? ? ? ? 76 ALA A CB 8 ATOM 17251 H H . ALA A 1 76 ? -4.021 -14.499 -3.739 1.00 0.00 ? ? ? ? ? 76 ALA A H 8 ATOM 17252 H HA . ALA A 1 76 ? -6.854 -13.824 -3.982 1.00 0.00 ? ? ? ? ? 76 ALA A HA 8 ATOM 17253 H HB1 . ALA A 1 76 ? -6.451 -15.450 -2.061 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 8 ATOM 17254 H HB2 . ALA A 1 76 ? -5.462 -14.179 -1.303 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 8 ATOM 17255 H HB3 . ALA A 1 76 ? -7.193 -13.896 -1.609 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 8 ATOM 17256 N N . SER A 1 77 ? -6.220 -11.507 -2.715 1.00 0.00 ? ? ? ? ? 77 SER A N 8 ATOM 17257 C CA . SER A 1 77 ? -5.839 -10.112 -2.580 1.00 0.00 ? ? ? ? ? 77 SER A CA 8 ATOM 17258 C C . SER A 1 77 ? -6.342 -9.559 -1.245 1.00 0.00 ? ? ? ? ? 77 SER A C 8 ATOM 17259 O O . SER A 1 77 ? -7.490 -9.786 -0.868 1.00 0.00 ? ? ? ? ? 77 SER A O 8 ATOM 17260 C CB . SER A 1 77 ? -6.384 -9.277 -3.740 1.00 0.00 ? ? ? ? ? 77 SER A CB 8 ATOM 17261 O OG . SER A 1 77 ? -7.685 -9.703 -4.139 1.00 0.00 ? ? ? ? ? 77 SER A OG 8 ATOM 17262 H H . SER A 1 77 ? -7.116 -11.739 -2.337 1.00 0.00 ? ? ? ? ? 77 SER A H 8 ATOM 17263 H HA . SER A 1 77 ? -4.749 -10.106 -2.610 1.00 0.00 ? ? ? ? ? 77 SER A HA 8 ATOM 17264 H HB2 . SER A 1 77 ? -6.421 -8.228 -3.446 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 8 ATOM 17265 H HB3 . SER A 1 77 ? -5.704 -9.347 -4.588 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 8 ATOM 17266 H HG . SER A 1 77 ? -8.313 -8.925 -4.144 1.00 0.00 ? ? ? ? ? 77 SER A HG 8 ATOM 17267 N N . ILE A 1 78 ? -5.457 -8.844 -0.566 1.00 0.00 ? ? ? ? ? 78 ILE A N 8 ATOM 17268 C CA . ILE A 1 78 ? -5.797 -8.256 0.719 1.00 0.00 ? ? ? ? ? 78 ILE A CA 8 ATOM 17269 C C . ILE A 1 78 ? -6.016 -6.752 0.545 1.00 0.00 ? ? ? ? ? 78 ILE A C 8 ATOM 17270 O O . ILE A 1 78 ? -5.719 -6.196 -0.511 1.00 0.00 ? ? ? ? ? 78 ILE A O 8 ATOM 17271 C CB . ILE A 1 78 ? -4.737 -8.607 1.765 1.00 0.00 ? ? ? ? ? 78 ILE A CB 8 ATOM 17272 C CG1 . ILE A 1 78 ? -5.338 -8.613 3.173 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 8 ATOM 17273 C CG2 . ILE A 1 78 ? -3.532 -7.671 1.660 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 8 ATOM 17274 C CD1 . ILE A 1 78 ? -4.828 -9.808 3.981 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 8 ATOM 17275 H H . ILE A 1 78 ? -4.524 -8.664 -0.879 1.00 0.00 ? ? ? ? ? 78 ILE A H 8 ATOM 17276 H HA . ILE A 1 78 ? -6.734 -8.706 1.046 1.00 0.00 ? ? ? ? ? 78 ILE A HA 8 ATOM 17277 H HB . ILE A 1 78 ? -4.379 -9.616 1.564 1.00 0.00 ? ? ? ? ? 78 ILE A HB 8 ATOM 17278 H HG12 . ILE A 1 78 ? -5.080 -7.686 3.686 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 8 ATOM 17279 H HG13 . ILE A 1 78 ? -6.425 -8.650 3.108 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 8 ATOM 17280 H HG21 . ILE A 1 78 ? -3.489 -7.245 0.658 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 8 ATOM 17281 H HG22 . ILE A 1 78 ? -3.630 -6.868 2.392 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 8 ATOM 17282 H HG23 . ILE A 1 78 ? -2.618 -8.231 1.857 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 8 ATOM 17283 H HD11 . ILE A 1 78 ? -4.425 -9.458 4.931 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 8 ATOM 17284 H HD12 . ILE A 1 78 ? -5.651 -10.498 4.168 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 8 ATOM 17285 H HD13 . ILE A 1 78 ? -4.046 -10.319 3.420 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 8 ATOM 17286 N N . ASP A 1 79 ? -6.533 -6.136 1.598 1.00 0.00 ? ? ? ? ? 79 ASP A N 8 ATOM 17287 C CA . ASP A 1 79 ? -6.794 -4.707 1.576 1.00 0.00 ? ? ? ? ? 79 ASP A CA 8 ATOM 17288 C C . ASP A 1 79 ? -6.163 -4.058 2.809 1.00 0.00 ? ? ? ? ? 79 ASP A C 8 ATOM 17289 O O . ASP A 1 79 ? -6.527 -4.379 3.939 1.00 0.00 ? ? ? ? ? 79 ASP A O 8 ATOM 17290 C CB . ASP A 1 79 ? -8.297 -4.422 1.608 1.00 0.00 ? ? ? ? ? 79 ASP A CB 8 ATOM 17291 C CG . ASP A 1 79 ? -9.021 -4.911 2.864 1.00 0.00 ? ? ? ? ? 79 ASP A CG 8 ATOM 17292 O OD1 . ASP A 1 79 ? -9.570 -6.032 2.802 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 8 ATOM 17293 O OD2 . ASP A 1 79 ? -9.009 -4.153 3.858 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 8 ATOM 17294 H H . ASP A 1 79 ? -6.771 -6.596 2.454 1.00 0.00 ? ? ? ? ? 79 ASP A H 8 ATOM 17295 H HA . ASP A 1 79 ? -6.354 -4.350 0.645 1.00 0.00 ? ? ? ? ? 79 ASP A HA 8 ATOM 17296 H HB2 . ASP A 1 79 ? -8.450 -3.347 1.514 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 8 ATOM 17297 H HB3 . ASP A 1 79 ? -8.759 -4.886 0.737 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 8 ATOM 17298 N N . ILE A 1 80 ? -5.228 -3.155 2.550 1.00 0.00 ? ? ? ? ? 80 ILE A N 8 ATOM 17299 C CA . ILE A 1 80 ? -4.543 -2.458 3.625 1.00 0.00 ? ? ? ? ? 80 ILE A CA 8 ATOM 17300 C C . ILE A 1 80 ? -4.897 -0.971 3.569 1.00 0.00 ? ? ? ? ? 80 ILE A C 8 ATOM 17301 O O . ILE A 1 80 ? -4.498 -0.268 2.641 1.00 0.00 ? ? ? ? ? 80 ILE A O 8 ATOM 17302 C CB . ILE A 1 80 ? -3.039 -2.735 3.570 1.00 0.00 ? ? ? ? ? 80 ILE A CB 8 ATOM 17303 C CG1 . ILE A 1 80 ? -2.761 -4.155 3.073 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 8 ATOM 17304 C CG2 . ILE A 1 80 ? -2.382 -2.461 4.924 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 8 ATOM 17305 C CD1 . ILE A 1 80 ? -3.242 -5.194 4.087 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 8 ATOM 17306 H H . ILE A 1 80 ? -4.938 -2.900 1.627 1.00 0.00 ? ? ? ? ? 80 ILE A H 8 ATOM 17307 H HA . ILE A 1 80 ? -4.911 -2.866 4.566 1.00 0.00 ? ? ? ? ? 80 ILE A HA 8 ATOM 17308 H HB . ILE A 1 80 ? -2.592 -2.049 2.850 1.00 0.00 ? ? ? ? ? 80 ILE A HB 8 ATOM 17309 H HG12 . ILE A 1 80 ? -3.261 -4.315 2.118 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 8 ATOM 17310 H HG13 . ILE A 1 80 ? -1.692 -4.280 2.898 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 8 ATOM 17311 H HG21 . ILE A 1 80 ? -3.153 -2.328 5.682 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 8 ATOM 17312 H HG22 . ILE A 1 80 ? -1.746 -3.304 5.196 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 8 ATOM 17313 H HG23 . ILE A 1 80 ? -1.777 -1.557 4.858 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 8 ATOM 17314 H HD11 . ILE A 1 80 ? -2.664 -6.111 3.970 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 8 ATOM 17315 H HD12 . ILE A 1 80 ? -3.106 -4.807 5.097 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 8 ATOM 17316 H HD13 . ILE A 1 80 ? -4.297 -5.406 3.918 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 8 ATOM 17317 N N . ILE A 1 81 ? -5.643 -0.535 4.574 1.00 0.00 ? ? ? ? ? 81 ILE A N 8 ATOM 17318 C CA . ILE A 1 81 ? -6.055 0.857 4.651 1.00 0.00 ? ? ? ? ? 81 ILE A CA 8 ATOM 17319 C C . ILE A 1 81 ? -4.921 1.688 5.253 1.00 0.00 ? ? ? ? ? 81 ILE A C 8 ATOM 17320 O O . ILE A 1 81 ? -4.171 1.201 6.098 1.00 0.00 ? ? ? ? ? 81 ILE A O 8 ATOM 17321 C CB . ILE A 1 81 ? -7.379 0.982 5.408 1.00 0.00 ? ? ? ? ? 81 ILE A CB 8 ATOM 17322 C CG1 . ILE A 1 81 ? -8.563 0.632 4.504 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 8 ATOM 17323 C CG2 . ILE A 1 81 ? -7.524 2.371 6.031 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 8 ATOM 17324 C CD1 . ILE A 1 81 ? -8.637 -0.876 4.257 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 8 ATOM 17325 H H . ILE A 1 81 ? -5.963 -1.113 5.324 1.00 0.00 ? ? ? ? ? 81 ILE A H 8 ATOM 17326 H HA . ILE A 1 81 ? -6.233 1.202 3.632 1.00 0.00 ? ? ? ? ? 81 ILE A HA 8 ATOM 17327 H HB . ILE A 1 81 ? -7.374 0.261 6.225 1.00 0.00 ? ? ? ? ? 81 ILE A HB 8 ATOM 17328 H HG12 . ILE A 1 81 ? -9.489 0.975 4.964 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 8 ATOM 17329 H HG13 . ILE A 1 81 ? -8.466 1.156 3.553 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 8 ATOM 17330 H HG21 . ILE A 1 81 ? -6.846 2.462 6.880 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 8 ATOM 17331 H HG22 . ILE A 1 81 ? -7.280 3.131 5.288 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 8 ATOM 17332 H HG23 . ILE A 1 81 ? -8.551 2.512 6.370 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 8 ATOM 17333 H HD11 . ILE A 1 81 ? -7.811 -1.369 4.768 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 8 ATOM 17334 H HD12 . ILE A 1 81 ? -9.583 -1.261 4.640 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 8 ATOM 17335 H HD13 . ILE A 1 81 ? -8.572 -1.073 3.187 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 8 ATOM 17336 N N . VAL A 1 82 ? -4.831 2.928 4.796 1.00 0.00 ? ? ? ? ? 82 VAL A N 8 ATOM 17337 C CA . VAL A 1 82 ? -3.801 3.831 5.279 1.00 0.00 ? ? ? ? ? 82 VAL A CA 8 ATOM 17338 C C . VAL A 1 82 ? -4.391 5.234 5.437 1.00 0.00 ? ? ? ? ? 82 VAL A C 8 ATOM 17339 O O . VAL A 1 82 ? -4.505 5.977 4.464 1.00 0.00 ? ? ? ? ? 82 VAL A O 8 ATOM 17340 C CB . VAL A 1 82 ? -2.591 3.794 4.344 1.00 0.00 ? ? ? ? ? 82 VAL A CB 8 ATOM 17341 C CG1 . VAL A 1 82 ? -1.584 4.887 4.706 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 8 ATOM 17342 C CG2 . VAL A 1 82 ? -1.930 2.414 4.356 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 8 ATOM 17343 H H . VAL A 1 82 ? -5.445 3.316 4.109 1.00 0.00 ? ? ? ? ? 82 VAL A H 8 ATOM 17344 H HA . VAL A 1 82 ? -3.482 3.472 6.258 1.00 0.00 ? ? ? ? ? 82 VAL A HA 8 ATOM 17345 H HB . VAL A 1 82 ? -2.944 3.987 3.331 1.00 0.00 ? ? ? ? ? 82 VAL A HB 8 ATOM 17346 H HG11 . VAL A 1 82 ? -0.850 4.985 3.905 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 8 ATOM 17347 H HG12 . VAL A 1 82 ? -2.107 5.834 4.837 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 8 ATOM 17348 H HG13 . VAL A 1 82 ? -1.076 4.621 5.633 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 8 ATOM 17349 H HG21 . VAL A 1 82 ? -2.421 1.769 3.627 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 8 ATOM 17350 H HG22 . VAL A 1 82 ? -0.875 2.514 4.100 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 8 ATOM 17351 H HG23 . VAL A 1 82 ? -2.023 1.976 5.350 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 8 ATOM 17352 N N . SER A 1 83 ? -4.752 5.553 6.672 1.00 0.00 ? ? ? ? ? 83 SER A N 8 ATOM 17353 C CA . SER A 1 83 ? -5.328 6.854 6.970 1.00 0.00 ? ? ? ? ? 83 SER A CA 8 ATOM 17354 C C . SER A 1 83 ? -4.525 7.541 8.076 1.00 0.00 ? ? ? ? ? 83 SER A C 8 ATOM 17355 O O . SER A 1 83 ? -4.046 6.884 8.999 1.00 0.00 ? ? ? ? ? 83 SER A O 8 ATOM 17356 C CB . SER A 1 83 ? -6.796 6.724 7.381 1.00 0.00 ? ? ? ? ? 83 SER A CB 8 ATOM 17357 O OG . SER A 1 83 ? -7.333 7.962 7.839 1.00 0.00 ? ? ? ? ? 83 SER A OG 8 ATOM 17358 H H . SER A 1 83 ? -4.656 4.943 7.458 1.00 0.00 ? ? ? ? ? 83 SER A H 8 ATOM 17359 H HA . SER A 1 83 ? -5.260 7.419 6.040 1.00 0.00 ? ? ? ? ? 83 SER A HA 8 ATOM 17360 H HB2 . SER A 1 83 ? -7.380 6.368 6.533 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 8 ATOM 17361 H HB3 . SER A 1 83 ? -6.887 5.976 8.168 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 8 ATOM 17362 H HG . SER A 1 83 ? -7.052 8.128 8.785 1.00 0.00 ? ? ? ? ? 83 SER A HG 8 ATOM 17363 N N . PRO A 1 84 ? -4.400 8.888 7.943 1.00 0.00 ? ? ? ? ? 84 PRO A N 8 ATOM 17364 C CA . PRO A 1 84 ? -3.663 9.671 8.920 1.00 0.00 ? ? ? ? ? 84 PRO A CA 8 ATOM 17365 C C . PRO A 1 84 ? -4.470 9.839 10.209 1.00 0.00 ? ? ? ? ? 84 PRO A C 8 ATOM 17366 O O . PRO A 1 84 ? -5.645 9.480 10.261 1.00 0.00 ? ? ? ? ? 84 PRO A O 8 ATOM 17367 C CB . PRO A 1 84 ? -3.370 10.992 8.227 1.00 0.00 ? ? ? ? ? 84 PRO A CB 8 ATOM 17368 C CG . PRO A 1 84 ? -4.348 11.078 7.066 1.00 0.00 ? ? ? ? ? 84 PRO A CG 8 ATOM 17369 C CD . PRO A 1 84 ? -4.953 9.699 6.862 1.00 0.00 ? ? ? ? ? 84 PRO A CD 8 ATOM 17370 H HA . PRO A 1 84 ? -2.823 9.197 9.184 1.00 0.00 ? ? ? ? ? 84 PRO A HA 8 ATOM 17371 H HB2 . PRO A 1 84 ? -3.502 11.830 8.911 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 8 ATOM 17372 H HB3 . PRO A 1 84 ? -2.340 11.027 7.873 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 8 ATOM 17373 H HG2 . PRO A 1 84 ? -5.127 11.810 7.277 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 8 ATOM 17374 H HG3 . PRO A 1 84 ? -3.838 11.408 6.161 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 8 ATOM 17375 H HD2 . PRO A 1 84 ? -6.042 9.733 6.911 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 8 ATOM 17376 H HD3 . PRO A 1 84 ? -4.691 9.291 5.886 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 8 ATOM 17377 N N . HIS A 1 85 ? -3.807 10.386 11.218 1.00 0.00 ? ? ? ? ? 85 HIS A N 8 ATOM 17378 C CA . HIS A 1 85 ? -4.448 10.605 12.503 1.00 0.00 ? ? ? ? ? 85 HIS A CA 8 ATOM 17379 C C . HIS A 1 85 ? -5.786 11.317 12.294 1.00 0.00 ? ? ? ? ? 85 HIS A C 8 ATOM 17380 O O . HIS A 1 85 ? -6.675 11.235 13.140 1.00 0.00 ? ? ? ? ? 85 HIS A O 8 ATOM 17381 C CB . HIS A 1 85 ? -3.516 11.361 13.453 1.00 0.00 ? ? ? ? ? 85 HIS A CB 8 ATOM 17382 C CG . HIS A 1 85 ? -3.188 10.608 14.720 1.00 0.00 ? ? ? ? ? 85 HIS A CG 8 ATOM 17383 N ND1 . HIS A 1 85 ? -4.152 9.981 15.490 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 8 ATOM 17384 C CD2 . HIS A 1 85 ? -1.994 10.388 15.342 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 8 ATOM 17385 C CE1 . HIS A 1 85 ? -3.554 9.412 16.527 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 8 ATOM 17386 N NE2 . HIS A 1 85 ? -2.217 9.666 16.433 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 8 ATOM 17387 H H . HIS A 1 85 ? -2.851 10.675 11.167 1.00 0.00 ? ? ? ? ? 85 HIS A H 8 ATOM 17388 H HA . HIS A 1 85 ? -4.633 9.621 12.933 1.00 0.00 ? ? ? ? ? 85 HIS A HA 8 ATOM 17389 H HB2 . HIS A 1 85 ? -2.589 11.591 12.928 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 8 ATOM 17390 H HB3 . HIS A 1 85 ? -3.978 12.313 13.717 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 8 ATOM 17391 H HD1 . HIS A 1 85 ? -5.133 9.960 15.297 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 8 ATOM 17392 H HD2 . HIS A 1 85 ? -1.023 10.744 15.000 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 8 ATOM 17393 H HE1 . HIS A 1 85 ? -4.044 8.842 17.316 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 8 ATOM 17394 N N . GLY A 1 86 ? -5.887 11.999 11.163 1.00 0.00 ? ? ? ? ? 86 GLY A N 8 ATOM 17395 C CA . GLY A 1 86 ? -7.102 12.725 10.832 1.00 0.00 ? ? ? ? ? 86 GLY A CA 8 ATOM 17396 C C . GLY A 1 86 ? -6.799 14.195 10.538 1.00 0.00 ? ? ? ? ? 86 GLY A C 8 ATOM 17397 O O . GLY A 1 86 ? -6.619 14.577 9.383 1.00 0.00 ? ? ? ? ? 86 GLY A O 8 ATOM 17398 H H . GLY A 1 86 ? -5.159 12.060 10.480 1.00 0.00 ? ? ? ? ? 86 GLY A H 8 ATOM 17399 H HA2 . GLY A 1 86 ? -7.578 12.267 9.965 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 8 ATOM 17400 H HA3 . GLY A 1 86 ? -7.809 12.653 11.658 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 8 ATOM 17401 N N . GLY A 1 87 ? -6.751 14.981 11.604 1.00 0.00 ? ? ? ? ? 87 GLY A N 8 ATOM 17402 C CA . GLY A 1 87 ? -6.474 16.401 11.475 1.00 0.00 ? ? ? ? ? 87 GLY A CA 8 ATOM 17403 C C . GLY A 1 87 ? -5.306 16.647 10.518 1.00 0.00 ? ? ? ? ? 87 GLY A C 8 ATOM 17404 O O . GLY A 1 87 ? -5.495 17.177 9.425 1.00 0.00 ? ? ? ? ? 87 GLY A O 8 ATOM 17405 H H . GLY A 1 87 ? -6.899 14.662 12.541 1.00 0.00 ? ? ? ? ? 87 GLY A H 8 ATOM 17406 H HA2 . GLY A 1 87 ? -7.362 16.918 11.111 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 8 ATOM 17407 H HA3 . GLY A 1 87 ? -6.241 16.820 12.454 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 8 ATOM 17408 N N . LEU A 1 88 ? -4.123 16.250 10.965 1.00 0.00 ? ? ? ? ? 88 LEU A N 8 ATOM 17409 C CA . LEU A 1 88 ? -2.924 16.420 10.162 1.00 0.00 ? ? ? ? ? 88 LEU A CA 8 ATOM 17410 C C . LEU A 1 88 ? -3.135 15.769 8.793 1.00 0.00 ? ? ? ? ? 88 LEU A C 8 ATOM 17411 O O . LEU A 1 88 ? -4.243 15.343 8.469 1.00 0.00 ? ? ? ? ? 88 LEU A O 8 ATOM 17412 C CB . LEU A 1 88 ? -1.698 15.893 10.910 1.00 0.00 ? ? ? ? ? 88 LEU A CB 8 ATOM 17413 C CG . LEU A 1 88 ? -1.810 14.471 11.464 1.00 0.00 ? ? ? ? ? 88 LEU A CG 8 ATOM 17414 C CD1 . LEU A 1 88 ? -2.683 13.598 10.560 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 8 ATOM 17415 C CD2 . LEU A 1 88 ? -0.426 13.860 11.690 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 8 ATOM 17416 H H . LEU A 1 88 ? -3.977 15.819 11.855 1.00 0.00 ? ? ? ? ? 88 LEU A H 8 ATOM 17417 H HA . LEU A 1 88 ? -2.778 17.490 10.016 1.00 0.00 ? ? ? ? ? 88 LEU A HA 8 ATOM 17418 H HB2 . LEU A 1 88 ? -0.841 15.933 10.238 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 8 ATOM 17419 H HB3 . LEU A 1 88 ? -1.485 16.568 11.739 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 8 ATOM 17420 H HG . LEU A 1 88 ? -2.302 14.521 12.436 1.00 0.00 ? ? ? ? ? 88 LEU A HG 8 ATOM 17421 H HD11 . LEU A 1 88 ? -3.659 14.065 10.436 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 8 ATOM 17422 H HD12 . LEU A 1 88 ? -2.204 13.491 9.586 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 8 ATOM 17423 H HD13 . LEU A 1 88 ? -2.806 12.614 11.014 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 8 ATOM 17424 H HD21 . LEU A 1 88 ? -0.434 12.817 11.373 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 8 ATOM 17425 H HD22 . LEU A 1 88 ? 0.313 14.411 11.108 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 8 ATOM 17426 H HD23 . LEU A 1 88 ? -0.172 13.916 12.748 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 8 ATOM 17427 N N . THR A 1 89 ? -2.056 15.712 8.027 1.00 0.00 ? ? ? ? ? 89 THR A N 8 ATOM 17428 C CA . THR A 1 89 ? -2.109 15.120 6.701 1.00 0.00 ? ? ? ? ? 89 THR A CA 8 ATOM 17429 C C . THR A 1 89 ? -0.744 14.544 6.319 1.00 0.00 ? ? ? ? ? 89 THR A C 8 ATOM 17430 O O . THR A 1 89 ? 0.226 14.692 7.061 1.00 0.00 ? ? ? ? ? 89 THR A O 8 ATOM 17431 C CB . THR A 1 89 ? -2.612 16.188 5.727 1.00 0.00 ? ? ? ? ? 89 THR A CB 8 ATOM 17432 O OG1 . THR A 1 89 ? -2.341 15.639 4.441 1.00 0.00 ? ? ? ? ? 89 THR A OG1 8 ATOM 17433 C CG2 . THR A 1 89 ? -1.771 17.465 5.772 1.00 0.00 ? ? ? ? ? 89 THR A CG2 8 ATOM 17434 H H . THR A 1 89 ? -1.159 16.061 8.299 1.00 0.00 ? ? ? ? ? 89 THR A H 8 ATOM 17435 H HA . THR A 1 89 ? -2.813 14.288 6.725 1.00 0.00 ? ? ? ? ? 89 THR A HA 8 ATOM 17436 H HB . THR A 1 89 ? -3.665 16.409 5.902 1.00 0.00 ? ? ? ? ? 89 THR A HB 8 ATOM 17437 H HG1 . THR A 1 89 ? -3.198 15.424 3.973 1.00 0.00 ? ? ? ? ? 89 THR A HG1 8 ATOM 17438 H HG21 . THR A 1 89 ? -2.283 18.257 5.226 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 8 ATOM 17439 H HG22 . THR A 1 89 ? -1.630 17.771 6.809 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 8 ATOM 17440 H HG23 . THR A 1 89 ? -0.800 17.277 5.313 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 8 ATOM 17441 N N . VAL A 1 90 ? -0.713 13.899 5.163 1.00 0.00 ? ? ? ? ? 90 VAL A N 8 ATOM 17442 C CA . VAL A 1 90 ? 0.517 13.299 4.673 1.00 0.00 ? ? ? ? ? 90 VAL A CA 8 ATOM 17443 C C . VAL A 1 90 ? 1.334 14.358 3.930 1.00 0.00 ? ? ? ? ? 90 VAL A C 8 ATOM 17444 O O . VAL A 1 90 ? 0.792 15.115 3.126 1.00 0.00 ? ? ? ? ? 90 VAL A O 8 ATOM 17445 C CB . VAL A 1 90 ? 0.196 12.077 3.811 1.00 0.00 ? ? ? ? ? 90 VAL A CB 8 ATOM 17446 C CG1 . VAL A 1 90 ? -1.003 11.309 4.372 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 8 ATOM 17447 C CG2 . VAL A 1 90 ? -0.044 12.481 2.355 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 8 ATOM 17448 H H . VAL A 1 90 ? -1.507 13.783 4.565 1.00 0.00 ? ? ? ? ? 90 VAL A H 8 ATOM 17449 H HA . VAL A 1 90 ? 1.085 12.961 5.540 1.00 0.00 ? ? ? ? ? 90 VAL A HA 8 ATOM 17450 H HB . VAL A 1 90 ? 1.060 11.413 3.836 1.00 0.00 ? ? ? ? ? 90 VAL A HB 8 ATOM 17451 H HG11 . VAL A 1 90 ? -1.908 11.617 3.848 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 8 ATOM 17452 H HG12 . VAL A 1 90 ? -0.847 10.240 4.232 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 8 ATOM 17453 H HG13 . VAL A 1 90 ? -1.107 11.525 5.435 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 8 ATOM 17454 H HG21 . VAL A 1 90 ? 0.896 12.801 1.907 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 8 ATOM 17455 H HG22 . VAL A 1 90 ? -0.438 11.628 1.801 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 8 ATOM 17456 H HG23 . VAL A 1 90 ? -0.762 13.301 2.319 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 8 ATOM 17457 N N . SER A 1 91 ? 2.626 14.376 4.224 1.00 0.00 ? ? ? ? ? 91 SER A N 8 ATOM 17458 C CA . SER A 1 91 ? 3.523 15.329 3.593 1.00 0.00 ? ? ? ? ? 91 SER A CA 8 ATOM 17459 C C . SER A 1 91 ? 4.331 14.638 2.493 1.00 0.00 ? ? ? ? ? 91 SER A C 8 ATOM 17460 O O . SER A 1 91 ? 4.033 13.505 2.117 1.00 0.00 ? ? ? ? ? 91 SER A O 8 ATOM 17461 C CB . SER A 1 91 ? 4.462 15.965 4.621 1.00 0.00 ? ? ? ? ? 91 SER A CB 8 ATOM 17462 O OG . SER A 1 91 ? 4.100 17.312 4.913 1.00 0.00 ? ? ? ? ? 91 SER A OG 8 ATOM 17463 H H . SER A 1 91 ? 3.059 13.757 4.878 1.00 0.00 ? ? ? ? ? 91 SER A H 8 ATOM 17464 H HA . SER A 1 91 ? 2.877 16.097 3.168 1.00 0.00 ? ? ? ? ? 91 SER A HA 8 ATOM 17465 H HB2 . SER A 1 91 ? 4.446 15.377 5.539 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 8 ATOM 17466 H HB3 . SER A 1 91 ? 5.484 15.938 4.243 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 8 ATOM 17467 H HG . SER A 1 91 ? 3.684 17.736 4.109 1.00 0.00 ? ? ? ? ? 91 SER A HG 8 ATOM 17468 N N . ALA A 1 92 ? 5.338 15.349 2.007 1.00 0.00 ? ? ? ? ? 92 ALA A N 8 ATOM 17469 C CA . ALA A 1 92 ? 6.191 14.818 0.957 1.00 0.00 ? ? ? ? ? 92 ALA A CA 8 ATOM 17470 C C . ALA A 1 92 ? 7.306 13.980 1.587 1.00 0.00 ? ? ? ? ? 92 ALA A C 8 ATOM 17471 O O . ALA A 1 92 ? 8.041 13.290 0.883 1.00 0.00 ? ? ? ? ? 92 ALA A O 8 ATOM 17472 C CB . ALA A 1 92 ? 6.735 15.970 0.110 1.00 0.00 ? ? ? ? ? 92 ALA A CB 8 ATOM 17473 H H . ALA A 1 92 ? 5.574 16.269 2.318 1.00 0.00 ? ? ? ? ? 92 ALA A H 8 ATOM 17474 H HA . ALA A 1 92 ? 5.578 14.176 0.325 1.00 0.00 ? ? ? ? ? 92 ALA A HA 8 ATOM 17475 H HB1 . ALA A 1 92 ? 7.721 15.706 -0.272 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 8 ATOM 17476 H HB2 . ALA A 1 92 ? 6.060 16.156 -0.726 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 8 ATOM 17477 H HB3 . ALA A 1 92 ? 6.811 16.868 0.723 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 8 ATOM 17478 N N . GLN A 1 93 ? 7.396 14.069 2.905 1.00 0.00 ? ? ? ? ? 93 GLN A N 8 ATOM 17479 C CA . GLN A 1 93 ? 8.409 13.327 3.638 1.00 0.00 ? ? ? ? ? 93 GLN A CA 8 ATOM 17480 C C . GLN A 1 93 ? 7.851 11.978 4.097 1.00 0.00 ? ? ? ? ? 93 GLN A C 8 ATOM 17481 O O . GLN A 1 93 ? 8.605 11.027 4.298 1.00 0.00 ? ? ? ? ? 93 GLN A O 8 ATOM 17482 C CB . GLN A 1 93 ? 8.930 14.138 4.826 1.00 0.00 ? ? ? ? ? 93 GLN A CB 8 ATOM 17483 C CG . GLN A 1 93 ? 7.778 14.793 5.590 1.00 0.00 ? ? ? ? ? 93 GLN A CG 8 ATOM 17484 C CD . GLN A 1 93 ? 8.203 15.160 7.014 1.00 0.00 ? ? ? ? ? 93 GLN A CD 8 ATOM 17485 O OE1 . GLN A 1 93 ? 9.339 15.521 7.276 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 8 ATOM 17486 N NE2 . GLN A 1 93 ? 7.231 15.048 7.914 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 8 ATOM 17487 H H . GLN A 1 93 ? 6.794 14.632 3.471 1.00 0.00 ? ? ? ? ? 93 GLN A H 8 ATOM 17488 H HA . GLN A 1 93 ? 9.222 13.170 2.929 1.00 0.00 ? ? ? ? ? 93 GLN A HA 8 ATOM 17489 H HB2 . GLN A 1 93 ? 9.493 13.488 5.495 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 8 ATOM 17490 H HB3 . GLN A 1 93 ? 9.620 14.905 4.473 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 8 ATOM 17491 H HG2 . GLN A 1 93 ? 7.450 15.689 5.063 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 8 ATOM 17492 H HG3 . GLN A 1 93 ? 6.927 14.113 5.625 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 8 ATOM 17493 H HE21 . GLN A 1 93 ? 6.321 14.746 7.632 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 8 ATOM 17494 H HE22 . GLN A 1 93 ? 7.411 15.266 8.874 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 8 ATOM 17495 N N . ASP A 1 94 ? 6.536 11.939 4.249 1.00 0.00 ? ? ? ? ? 94 ASP A N 8 ATOM 17496 C CA . ASP A 1 94 ? 5.869 10.722 4.680 1.00 0.00 ? ? ? ? ? 94 ASP A CA 8 ATOM 17497 C C . ASP A 1 94 ? 6.144 9.609 3.668 1.00 0.00 ? ? ? ? ? 94 ASP A C 8 ATOM 17498 O O . ASP A 1 94 ? 5.939 9.790 2.469 1.00 0.00 ? ? ? ? ? 94 ASP A O 8 ATOM 17499 C CB . ASP A 1 94 ? 4.354 10.924 4.762 1.00 0.00 ? ? ? ? ? 94 ASP A CB 8 ATOM 17500 C CG . ASP A 1 94 ? 3.559 9.687 5.184 1.00 0.00 ? ? ? ? ? 94 ASP A CG 8 ATOM 17501 O OD1 . ASP A 1 94 ? 2.333 9.690 4.940 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 8 ATOM 17502 O OD2 . ASP A 1 94 ? 4.195 8.766 5.741 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 8 ATOM 17503 H H . ASP A 1 94 ? 5.930 12.717 4.083 1.00 0.00 ? ? ? ? ? 94 ASP A H 8 ATOM 17504 H HA . ASP A 1 94 ? 6.282 10.503 5.665 1.00 0.00 ? ? ? ? ? 94 ASP A HA 8 ATOM 17505 H HB2 . ASP A 1 94 ? 4.147 11.729 5.468 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 8 ATOM 17506 H HB3 . ASP A 1 94 ? 3.994 11.254 3.788 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 8 ATOM 17507 N N . ARG A 1 95 ? 6.604 8.480 4.189 1.00 0.00 ? ? ? ? ? 95 ARG A N 8 ATOM 17508 C CA . ARG A 1 95 ? 6.909 7.337 3.346 1.00 0.00 ? ? ? ? ? 95 ARG A CA 8 ATOM 17509 C C . ARG A 1 95 ? 6.313 6.061 3.945 1.00 0.00 ? ? ? ? ? 95 ARG A C 8 ATOM 17510 O O . ARG A 1 95 ? 6.302 5.890 5.163 1.00 0.00 ? ? ? ? ? 95 ARG A O 8 ATOM 17511 C CB . ARG A 1 95 ? 8.420 7.159 3.184 1.00 0.00 ? ? ? ? ? 95 ARG A CB 8 ATOM 17512 C CG . ARG A 1 95 ? 8.737 6.055 2.174 1.00 0.00 ? ? ? ? ? 95 ARG A CG 8 ATOM 17513 C CD . ARG A 1 95 ? 9.181 6.648 0.835 1.00 0.00 ? ? ? ? ? 95 ARG A CD 8 ATOM 17514 N NE . ARG A 1 95 ? 10.532 7.238 0.965 1.00 0.00 ? ? ? ? ? 95 ARG A NE 8 ATOM 17515 C CZ . ARG A 1 95 ? 11.190 7.837 -0.037 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 8 ATOM 17516 N NH1 . ARG A 1 95 ? 10.626 7.928 -1.248 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 8 ATOM 17517 N NH2 . ARG A 1 95 ? 12.412 8.344 0.173 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 8 ATOM 17518 H H . ARG A 1 95 ? 6.768 8.341 5.165 1.00 0.00 ? ? ? ? ? 95 ARG A H 8 ATOM 17519 H HA . ARG A 1 95 ? 6.451 7.569 2.384 1.00 0.00 ? ? ? ? ? 95 ARG A HA 8 ATOM 17520 H HB2 . ARG A 1 95 ? 8.867 8.097 2.855 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 8 ATOM 17521 H HB3 . ARG A 1 95 ? 8.866 6.914 4.148 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 8 ATOM 17522 H HG2 . ARG A 1 95 ? 9.523 5.411 2.569 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 8 ATOM 17523 H HG3 . ARG A 1 95 ? 7.857 5.429 2.025 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 8 ATOM 17524 H HD2 . ARG A 1 95 ? 9.186 5.872 0.069 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 8 ATOM 17525 H HD3 . ARG A 1 95 ? 8.472 7.410 0.513 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 8 ATOM 17526 H HE . ARG A 1 95 ? 10.982 7.186 1.857 1.00 0.00 ? ? ? ? ? 95 ARG A HE 8 ATOM 17527 H HH11 . ARG A 1 95 ? 9.713 7.550 -1.405 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 8 ATOM 17528 H HH12 . ARG A 1 95 ? 11.117 8.375 -1.996 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 8 ATOM 17529 H HH21 . ARG A 1 95 ? 12.834 8.275 1.078 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 8 ATOM 17530 H HH22 . ARG A 1 95 ? 12.903 8.791 -0.574 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 8 ATOM 17531 N N . PHE A 1 96 ? 5.833 5.198 3.061 1.00 0.00 ? ? ? ? ? 96 PHE A N 8 ATOM 17532 C CA . PHE A 1 96 ? 5.238 3.944 3.488 1.00 0.00 ? ? ? ? ? 96 PHE A CA 8 ATOM 17533 C C . PHE A 1 96 ? 6.059 2.751 2.994 1.00 0.00 ? ? ? ? ? 96 PHE A C 8 ATOM 17534 O O . PHE A 1 96 ? 6.760 2.850 1.988 1.00 0.00 ? ? ? ? ? 96 PHE A O 8 ATOM 17535 C CB . PHE A 1 96 ? 3.841 3.878 2.868 1.00 0.00 ? ? ? ? ? 96 PHE A CB 8 ATOM 17536 C CG . PHE A 1 96 ? 2.784 4.684 3.626 1.00 0.00 ? ? ? ? ? 96 PHE A CG 8 ATOM 17537 C CD1 . PHE A 1 96 ? 2.215 4.170 4.750 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 8 ATOM 17538 C CD2 . PHE A 1 96 ? 2.415 5.913 3.178 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 8 ATOM 17539 C CE1 . PHE A 1 96 ? 1.234 4.918 5.454 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 8 ATOM 17540 C CE2 . PHE A 1 96 ? 1.434 6.661 3.882 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 8 ATOM 17541 C CZ . PHE A 1 96 ? 0.865 6.147 5.005 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 8 ATOM 17542 H H . PHE A 1 96 ? 5.847 5.345 2.072 1.00 0.00 ? ? ? ? ? 96 PHE A H 8 ATOM 17543 H HA . PHE A 1 96 ? 5.224 3.946 4.578 1.00 0.00 ? ? ? ? ? 96 PHE A HA 8 ATOM 17544 H HB2 . PHE A 1 96 ? 3.892 4.242 1.841 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 8 ATOM 17545 H HB3 . PHE A 1 96 ? 3.524 2.836 2.821 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 8 ATOM 17546 H HD1 . PHE A 1 96 ? 2.511 3.184 5.109 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 8 ATOM 17547 H HD2 . PHE A 1 96 ? 2.871 6.325 2.278 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 8 ATOM 17548 H HE1 . PHE A 1 96 ? 0.777 4.506 6.354 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 8 ATOM 17549 H HE2 . PHE A 1 96 ? 1.138 7.646 3.522 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 8 ATOM 17550 H HZ . PHE A 1 96 ? 0.112 6.721 5.546 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 8 ATOM 17551 N N . LEU A 1 97 ? 5.945 1.652 3.724 1.00 0.00 ? ? ? ? ? 97 LEU A N 8 ATOM 17552 C CA . LEU A 1 97 ? 6.668 0.441 3.373 1.00 0.00 ? ? ? ? ? 97 LEU A CA 8 ATOM 17553 C C . LEU A 1 97 ? 5.745 -0.767 3.545 1.00 0.00 ? ? ? ? ? 97 LEU A C 8 ATOM 17554 O O . LEU A 1 97 ? 4.893 -0.781 4.432 1.00 0.00 ? ? ? ? ? 97 LEU A O 8 ATOM 17555 C CB . LEU A 1 97 ? 7.967 0.342 4.175 1.00 0.00 ? ? ? ? ? 97 LEU A CB 8 ATOM 17556 C CG . LEU A 1 97 ? 8.697 -1.001 4.105 1.00 0.00 ? ? ? ? ? 97 LEU A CG 8 ATOM 17557 C CD1 . LEU A 1 97 ? 8.997 -1.387 2.655 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 8 ATOM 17558 C CD2 . LEU A 1 97 ? 9.962 -0.983 4.966 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 8 ATOM 17559 H H . LEU A 1 97 ? 5.373 1.580 4.541 1.00 0.00 ? ? ? ? ? 97 LEU A H 8 ATOM 17560 H HA . LEU A 1 97 ? 6.944 0.519 2.321 1.00 0.00 ? ? ? ? ? 97 LEU A HA 8 ATOM 17561 H HB2 . LEU A 1 97 ? 8.646 1.120 3.827 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 8 ATOM 17562 H HB3 . LEU A 1 97 ? 7.744 0.557 5.220 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 8 ATOM 17563 H HG . LEU A 1 97 ? 8.041 -1.769 4.514 1.00 0.00 ? ? ? ? ? 97 LEU A HG 8 ATOM 17564 H HD11 . LEU A 1 97 ? 10.070 -1.321 2.475 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 8 ATOM 17565 H HD12 . LEU A 1 97 ? 8.661 -2.409 2.474 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 8 ATOM 17566 H HD13 . LEU A 1 97 ? 8.472 -0.708 1.982 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 8 ATOM 17567 H HD21 . LEU A 1 97 ? 10.659 -1.739 4.604 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 8 ATOM 17568 H HD22 . LEU A 1 97 ? 10.429 0.000 4.905 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 8 ATOM 17569 H HD23 . LEU A 1 97 ? 9.699 -1.198 6.002 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 8 ATOM 17570 N N . ILE A 1 98 ? 5.946 -1.752 2.682 1.00 0.00 ? ? ? ? ? 98 ILE A N 8 ATOM 17571 C CA . ILE A 1 98 ? 5.143 -2.962 2.726 1.00 0.00 ? ? ? ? ? 98 ILE A CA 8 ATOM 17572 C C . ILE A 1 98 ? 6.052 -4.179 2.544 1.00 0.00 ? ? ? ? ? 98 ILE A C 8 ATOM 17573 O O . ILE A 1 98 ? 6.736 -4.301 1.529 1.00 0.00 ? ? ? ? ? 98 ILE A O 8 ATOM 17574 C CB . ILE A 1 98 ? 4.004 -2.887 1.708 1.00 0.00 ? ? ? ? ? 98 ILE A CB 8 ATOM 17575 C CG1 . ILE A 1 98 ? 2.938 -1.881 2.150 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 8 ATOM 17576 C CG2 . ILE A 1 98 ? 3.411 -4.272 1.445 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 8 ATOM 17577 C CD1 . ILE A 1 98 ? 2.636 -0.877 1.035 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 8 ATOM 17578 H H . ILE A 1 98 ? 6.641 -1.733 1.963 1.00 0.00 ? ? ? ? ? 98 ILE A H 8 ATOM 17579 H HA . ILE A 1 98 ? 4.688 -3.015 3.715 1.00 0.00 ? ? ? ? ? 98 ILE A HA 8 ATOM 17580 H HB . ILE A 1 98 ? 4.413 -2.528 0.763 1.00 0.00 ? ? ? ? ? 98 ILE A HB 8 ATOM 17581 H HG12 . ILE A 1 98 ? 2.026 -2.411 2.425 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 8 ATOM 17582 H HG13 . ILE A 1 98 ? 3.280 -1.351 3.039 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 8 ATOM 17583 H HG21 . ILE A 1 98 ? 2.590 -4.187 0.733 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 8 ATOM 17584 H HG22 . ILE A 1 98 ? 4.181 -4.926 1.036 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 8 ATOM 17585 H HG23 . ILE A 1 98 ? 3.038 -4.691 2.380 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 8 ATOM 17586 H HD11 . ILE A 1 98 ? 1.851 -1.274 0.392 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 8 ATOM 17587 H HD12 . ILE A 1 98 ? 2.306 0.064 1.474 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 8 ATOM 17588 H HD13 . ILE A 1 98 ? 3.537 -0.707 0.446 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 8 ATOM 17589 N N . MET A 1 99 ? 6.029 -5.049 3.543 1.00 0.00 ? ? ? ? ? 99 MET A N 8 ATOM 17590 C CA . MET A 1 99 ? 6.842 -6.253 3.506 1.00 0.00 ? ? ? ? ? 99 MET A CA 8 ATOM 17591 C C . MET A 1 99 ? 6.049 -7.433 2.943 1.00 0.00 ? ? ? ? ? 99 MET A C 8 ATOM 17592 O O . MET A 1 99 ? 4.820 -7.443 2.998 1.00 0.00 ? ? ? ? ? 99 MET A O 8 ATOM 17593 C CB . MET A 1 99 ? 7.323 -6.588 4.919 1.00 0.00 ? ? ? ? ? 99 MET A CB 8 ATOM 17594 C CG . MET A 1 99 ? 8.459 -5.657 5.348 1.00 0.00 ? ? ? ? ? 99 MET A CG 8 ATOM 17595 S SD . MET A 1 99 ? 9.609 -6.536 6.392 1.00 0.00 ? ? ? ? ? 99 MET A SD 8 ATOM 17596 C CE . MET A 1 99 ? 8.466 -7.333 7.509 1.00 0.00 ? ? ? ? ? 99 MET A CE 8 ATOM 17597 H H . MET A 1 99 ? 5.470 -4.942 4.365 1.00 0.00 ? ? ? ? ? 99 MET A H 8 ATOM 17598 H HA . MET A 1 99 ? 7.679 -6.020 2.847 1.00 0.00 ? ? ? ? ? 99 MET A HA 8 ATOM 17599 H HB2 . MET A 1 99 ? 6.493 -6.501 5.620 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 8 ATOM 17600 H HB3 . MET A 1 99 ? 7.663 -7.623 4.955 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 8 ATOM 17601 H HG2 . MET A 1 99 ? 8.975 -5.271 4.469 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 8 ATOM 17602 H HG3 . MET A 1 99 ? 8.054 -4.797 5.882 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 8 ATOM 17603 H HE1 . MET A 1 99 ? 7.654 -7.783 6.938 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 8 ATOM 17604 H HE2 . MET A 1 99 ? 8.988 -8.107 8.071 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 8 ATOM 17605 H HE3 . MET A 1 99 ? 8.058 -6.595 8.199 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 8 ATOM 17606 N N . ALA A 1 100 ? 6.784 -8.400 2.414 1.00 0.00 ? ? ? ? ? 100 ALA A N 8 ATOM 17607 C CA . ALA A 1 100 ? 6.164 -9.583 1.841 1.00 0.00 ? ? ? ? ? 100 ALA A CA 8 ATOM 17608 C C . ALA A 1 100 ? 7.205 -10.700 1.738 1.00 0.00 ? ? ? ? ? 100 ALA A C 8 ATOM 17609 O O . ALA A 1 100 ? 8.231 -10.538 1.079 1.00 0.00 ? ? ? ? ? 100 ALA A O 8 ATOM 17610 C CB . ALA A 1 100 ? 5.550 -9.232 0.484 1.00 0.00 ? ? ? ? ? 100 ALA A CB 8 ATOM 17611 H H . ALA A 1 100 ? 7.783 -8.385 2.373 1.00 0.00 ? ? ? ? ? 100 ALA A H 8 ATOM 17612 H HA . ALA A 1 100 ? 5.368 -9.901 2.515 1.00 0.00 ? ? ? ? ? 100 ALA A HA 8 ATOM 17613 H HB1 . ALA A 1 100 ? 5.998 -9.855 -0.290 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 8 ATOM 17614 H HB2 . ALA A 1 100 ? 4.475 -9.408 0.516 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 8 ATOM 17615 H HB3 . ALA A 1 100 ? 5.740 -8.182 0.261 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 8 ATOM 17616 N N . ALA A 1 101 ? 6.905 -11.808 2.400 1.00 0.00 ? ? ? ? ? 101 ALA A N 8 ATOM 17617 C CA . ALA A 1 101 ? 7.802 -12.951 2.391 1.00 0.00 ? ? ? ? ? 101 ALA A CA 8 ATOM 17618 C C . ALA A 1 101 ? 6.996 -14.224 2.120 1.00 0.00 ? ? ? ? ? 101 ALA A C 8 ATOM 17619 O O . ALA A 1 101 ? 5.978 -14.467 2.765 1.00 0.00 ? ? ? ? ? 101 ALA A O 8 ATOM 17620 C CB . ALA A 1 101 ? 8.562 -13.014 3.717 1.00 0.00 ? ? ? ? ? 101 ALA A CB 8 ATOM 17621 H H . ALA A 1 101 ? 6.068 -11.931 2.933 1.00 0.00 ? ? ? ? ? 101 ALA A H 8 ATOM 17622 H HA . ALA A 1 101 ? 8.518 -12.805 1.582 1.00 0.00 ? ? ? ? ? 101 ALA A HA 8 ATOM 17623 H HB1 . ALA A 1 101 ? 9.596 -12.707 3.557 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 8 ATOM 17624 H HB2 . ALA A 1 101 ? 8.092 -12.345 4.437 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 8 ATOM 17625 H HB3 . ALA A 1 101 ? 8.541 -14.034 4.100 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 8 ATOM 17626 N N . GLU A 1 102 ? 7.483 -15.002 1.164 1.00 0.00 ? ? ? ? ? 102 GLU A N 8 ATOM 17627 C CA . GLU A 1 102 ? 6.822 -16.243 0.800 1.00 0.00 ? ? ? ? ? 102 GLU A CA 8 ATOM 17628 C C . GLU A 1 102 ? 6.981 -17.277 1.917 1.00 0.00 ? ? ? ? ? 102 GLU A C 8 ATOM 17629 O O . GLU A 1 102 ? 8.100 -17.643 2.274 1.00 0.00 ? ? ? ? ? 102 GLU A O 8 ATOM 17630 C CB . GLU A 1 102 ? 7.359 -16.782 -0.527 1.00 0.00 ? ? ? ? ? 102 GLU A CB 8 ATOM 17631 C CG . GLU A 1 102 ? 6.218 -17.257 -1.429 1.00 0.00 ? ? ? ? ? 102 GLU A CG 8 ATOM 17632 C CD . GLU A 1 102 ? 6.683 -18.384 -2.354 1.00 0.00 ? ? ? ? ? 102 GLU A CD 8 ATOM 17633 O OE1 . GLU A 1 102 ? 7.104 -18.053 -3.483 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 8 ATOM 17634 O OE2 . GLU A 1 102 ? 6.606 -19.550 -1.911 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 8 ATOM 17635 H H . GLU A 1 102 ? 8.312 -14.796 0.644 1.00 0.00 ? ? ? ? ? 102 GLU A H 8 ATOM 17636 H HA . GLU A 1 102 ? 5.769 -15.986 0.681 1.00 0.00 ? ? ? ? ? 102 GLU A HA 8 ATOM 17637 H HB2 . GLU A 1 102 ? 7.930 -16.005 -1.035 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 8 ATOM 17638 H HB3 . GLU A 1 102 ? 8.045 -17.608 -0.337 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 8 ATOM 17639 H HG2 . GLU A 1 102 ? 5.386 -17.605 -0.816 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 8 ATOM 17640 H HG3 . GLU A 1 102 ? 5.849 -16.422 -2.024 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 8 ATOM 17641 N N . MET A 1 103 ? 5.845 -17.719 2.437 1.00 0.00 ? ? ? ? ? 103 MET A N 8 ATOM 17642 C CA . MET A 1 103 ? 5.845 -18.703 3.506 1.00 0.00 ? ? ? ? ? 103 MET A CA 8 ATOM 17643 C C . MET A 1 103 ? 5.921 -20.123 2.943 1.00 0.00 ? ? ? ? ? 103 MET A C 8 ATOM 17644 O O . MET A 1 103 ? 5.819 -20.322 1.733 1.00 0.00 ? ? ? ? ? 103 MET A O 8 ATOM 17645 C CB . MET A 1 103 ? 4.570 -18.551 4.339 1.00 0.00 ? ? ? ? ? 103 MET A CB 8 ATOM 17646 C CG . MET A 1 103 ? 4.666 -17.343 5.273 1.00 0.00 ? ? ? ? ? 103 MET A CG 8 ATOM 17647 S SD . MET A 1 103 ? 3.278 -17.327 6.394 1.00 0.00 ? ? ? ? ? 103 MET A SD 8 ATOM 17648 C CE . MET A 1 103 ? 4.130 -17.561 7.945 1.00 0.00 ? ? ? ? ? 103 MET A CE 8 ATOM 17649 H H . MET A 1 103 ? 4.939 -17.416 2.141 1.00 0.00 ? ? ? ? ? 103 MET A H 8 ATOM 17650 H HA . MET A 1 103 ? 6.734 -18.491 4.099 1.00 0.00 ? ? ? ? ? 103 MET A HA 8 ATOM 17651 H HB2 . MET A 1 103 ? 3.711 -18.437 3.678 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 8 ATOM 17652 H HB3 . MET A 1 103 ? 4.404 -19.456 4.924 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 8 ATOM 17653 H HG2 . MET A 1 103 ? 5.599 -17.381 5.836 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 8 ATOM 17654 H HG3 . MET A 1 103 ? 4.684 -16.423 4.689 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 8 ATOM 17655 H HE1 . MET A 1 103 ? 4.704 -16.666 8.183 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 8 ATOM 17656 H HE2 . MET A 1 103 ? 3.402 -17.746 8.735 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 8 ATOM 17657 H HE3 . MET A 1 103 ? 4.803 -18.414 7.865 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 8 ATOM 17658 N N . GLU A 1 104 ? 6.099 -21.075 3.847 1.00 0.00 ? ? ? ? ? 104 GLU A N 8 ATOM 17659 C CA . GLU A 1 104 ? 6.190 -22.472 3.456 1.00 0.00 ? ? ? ? ? 104 GLU A CA 8 ATOM 17660 C C . GLU A 1 104 ? 4.793 -23.047 3.211 1.00 0.00 ? ? ? ? ? 104 GLU A C 8 ATOM 17661 O O . GLU A 1 104 ? 3.812 -22.306 3.170 1.00 0.00 ? ? ? ? ? 104 GLU A O 8 ATOM 17662 C CB . GLU A 1 104 ? 6.943 -23.288 4.508 1.00 0.00 ? ? ? ? ? 104 GLU A CB 8 ATOM 17663 C CG . GLU A 1 104 ? 8.445 -23.301 4.221 1.00 0.00 ? ? ? ? ? 104 GLU A CG 8 ATOM 17664 C CD . GLU A 1 104 ? 8.866 -24.614 3.558 1.00 0.00 ? ? ? ? ? 104 GLU A CD 8 ATOM 17665 O OE1 . GLU A 1 104 ? 9.447 -24.532 2.454 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 8 ATOM 17666 O OE2 . GLU A 1 104 ? 8.597 -25.670 4.170 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 8 ATOM 17667 H H . GLU A 1 104 ? 6.181 -20.905 4.829 1.00 0.00 ? ? ? ? ? 104 GLU A H 8 ATOM 17668 H HA . GLU A 1 104 ? 6.760 -22.476 2.526 1.00 0.00 ? ? ? ? ? 104 GLU A HA 8 ATOM 17669 H HB2 . GLU A 1 104 ? 6.761 -22.868 5.498 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 8 ATOM 17670 H HB3 . GLU A 1 104 ? 6.563 -24.310 4.521 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 8 ATOM 17671 H HG2 . GLU A 1 104 ? 8.702 -22.463 3.573 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 8 ATOM 17672 H HG3 . GLU A 1 104 ? 8.998 -23.165 5.151 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 8 ATOM 17673 N N . GLN A 1 105 ? 4.748 -24.362 3.056 1.00 0.00 ? ? ? ? ? 105 GLN A N 8 ATOM 17674 C CA . GLN A 1 105 ? 3.488 -25.044 2.816 1.00 0.00 ? ? ? ? ? 105 GLN A CA 8 ATOM 17675 C C . GLN A 1 105 ? 2.462 -24.652 3.881 1.00 0.00 ? ? ? ? ? 105 GLN A C 8 ATOM 17676 O O . GLN A 1 105 ? 1.653 -23.750 3.666 1.00 0.00 ? ? ? ? ? 105 GLN A O 8 ATOM 17677 C CB . GLN A 1 105 ? 3.685 -26.561 2.778 1.00 0.00 ? ? ? ? ? 105 GLN A CB 8 ATOM 17678 C CG . GLN A 1 105 ? 4.493 -26.978 1.547 1.00 0.00 ? ? ? ? ? 105 GLN A CG 8 ATOM 17679 C CD . GLN A 1 105 ? 3.571 -27.300 0.369 1.00 0.00 ? ? ? ? ? 105 GLN A CD 8 ATOM 17680 O OE1 . GLN A 1 105 ? 2.587 -26.627 0.116 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 8 ATOM 17681 N NE2 . GLN A 1 105 ? 3.945 -28.366 -0.334 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 8 ATOM 17682 H H . GLN A 1 105 ? 5.551 -24.957 3.091 1.00 0.00 ? ? ? ? ? 105 GLN A H 8 ATOM 17683 H HA . GLN A 1 105 ? 3.155 -24.702 1.837 1.00 0.00 ? ? ? ? ? 105 GLN A HA 8 ATOM 17684 H HB2 . GLN A 1 105 ? 4.198 -26.888 3.682 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 8 ATOM 17685 H HB3 . GLN A 1 105 ? 2.714 -27.057 2.765 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 8 ATOM 17686 H HG2 . GLN A 1 105 ? 5.178 -26.176 1.269 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 8 ATOM 17687 H HG3 . GLN A 1 105 ? 5.103 -27.849 1.786 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 8 ATOM 17688 H HE21 . GLN A 1 105 ? 4.765 -28.875 -0.072 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 8 ATOM 17689 H HE22 . GLN A 1 105 ? 3.406 -28.658 -1.124 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 8 ATOM 17690 N N . SER A 1 106 ? 2.527 -25.348 5.006 1.00 0.00 ? ? ? ? ? 106 SER A N 8 ATOM 17691 C CA . SER A 1 106 ? 1.613 -25.084 6.104 1.00 0.00 ? ? ? ? ? 106 SER A CA 8 ATOM 17692 C C . SER A 1 106 ? 2.020 -23.797 6.825 1.00 0.00 ? ? ? ? ? 106 SER A C 8 ATOM 17693 O O . SER A 1 106 ? 3.141 -23.684 7.317 1.00 0.00 ? ? ? ? ? 106 SER A O 8 ATOM 17694 C CB . SER A 1 106 ? 1.581 -26.255 7.088 1.00 0.00 ? ? ? ? ? 106 SER A CB 8 ATOM 17695 O OG . SER A 1 106 ? 0.386 -27.022 6.966 1.00 0.00 ? ? ? ? ? 106 SER A OG 8 ATOM 17696 H H . SER A 1 106 ? 3.187 -26.081 5.173 1.00 0.00 ? ? ? ? ? 106 SER A H 8 ATOM 17697 H HA . SER A 1 106 ? 0.632 -24.971 5.643 1.00 0.00 ? ? ? ? ? 106 SER A HA 8 ATOM 17698 H HB2 . SER A 1 106 ? 2.444 -26.899 6.914 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 8 ATOM 17699 H HB3 . SER A 1 106 ? 1.666 -25.876 8.106 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 8 ATOM 17700 H HG . SER A 1 106 ? 0.208 -27.515 7.818 1.00 0.00 ? ? ? ? ? 106 SER A HG 8 ATOM 17701 N N . SER A 1 107 ? 1.085 -22.858 6.863 1.00 0.00 ? ? ? ? ? 107 SER A N 8 ATOM 17702 C CA . SER A 1 107 ? 1.332 -21.583 7.515 1.00 0.00 ? ? ? ? ? 107 SER A CA 8 ATOM 17703 C C . SER A 1 107 ? 0.288 -21.343 8.608 1.00 0.00 ? ? ? ? ? 107 SER A C 8 ATOM 17704 O O . SER A 1 107 ? -0.910 -21.478 8.366 1.00 0.00 ? ? ? ? ? 107 SER A O 8 ATOM 17705 C CB . SER A 1 107 ? 1.316 -20.435 6.504 1.00 0.00 ? ? ? ? ? 107 SER A CB 8 ATOM 17706 O OG . SER A 1 107 ? 1.854 -20.826 5.244 1.00 0.00 ? ? ? ? ? 107 SER A OG 8 ATOM 17707 H H . SER A 1 107 ? 0.176 -22.957 6.460 1.00 0.00 ? ? ? ? ? 107 SER A H 8 ATOM 17708 H HA . SER A 1 107 ? 2.328 -21.669 7.950 1.00 0.00 ? ? ? ? ? 107 SER A HA 8 ATOM 17709 H HB2 . SER A 1 107 ? 0.292 -20.086 6.368 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 8 ATOM 17710 H HB3 . SER A 1 107 ? 1.888 -19.596 6.899 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 8 ATOM 17711 H HG . SER A 1 107 ? 2.850 -20.736 5.256 1.00 0.00 ? ? ? ? ? 107 SER A HG 8 ATOM 17712 N N . GLY A 1 108 ? 0.782 -20.992 9.786 1.00 0.00 ? ? ? ? ? 108 GLY A N 8 ATOM 17713 C CA . GLY A 1 108 ? -0.094 -20.732 10.917 1.00 0.00 ? ? ? ? ? 108 GLY A CA 8 ATOM 17714 C C . GLY A 1 108 ? -0.700 -19.330 10.829 1.00 0.00 ? ? ? ? ? 108 GLY A C 8 ATOM 17715 O O . GLY A 1 108 ? -1.809 -19.099 11.310 1.00 0.00 ? ? ? ? ? 108 GLY A O 8 ATOM 17716 H H . GLY A 1 108 ? 1.758 -20.884 9.974 1.00 0.00 ? ? ? ? ? 108 GLY A H 8 ATOM 17717 H HA2 . GLY A 1 108 ? -0.890 -21.476 10.943 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 8 ATOM 17718 H HA3 . GLY A 1 108 ? 0.467 -20.833 11.846 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 8 ATOM 17719 N N . THR A 1 109 ? 0.053 -18.432 10.213 1.00 0.00 ? ? ? ? ? 109 THR A N 8 ATOM 17720 C CA . THR A 1 109 ? -0.397 -17.059 10.056 1.00 0.00 ? ? ? ? ? 109 THR A CA 8 ATOM 17721 C C . THR A 1 109 ? -0.945 -16.523 11.380 1.00 0.00 ? ? ? ? ? 109 THR A C 8 ATOM 17722 O O . THR A 1 109 ? -2.151 -16.323 11.521 1.00 0.00 ? ? ? ? ? 109 THR A O 8 ATOM 17723 C CB . THR A 1 109 ? -1.416 -17.022 8.917 1.00 0.00 ? ? ? ? ? 109 THR A CB 8 ATOM 17724 O OG1 . THR A 1 109 ? -2.482 -17.849 9.377 1.00 0.00 ? ? ? ? ? 109 THR A OG1 8 ATOM 17725 C CG2 . THR A 1 109 ? -0.913 -17.730 7.657 1.00 0.00 ? ? ? ? ? 109 THR A CG2 8 ATOM 17726 H H . THR A 1 109 ? 0.953 -18.628 9.825 1.00 0.00 ? ? ? ? ? 109 THR A H 8 ATOM 17727 H HA . THR A 1 109 ? 0.464 -16.443 9.795 1.00 0.00 ? ? ? ? ? 109 THR A HA 8 ATOM 17728 H HB . THR A 1 109 ? -1.715 -15.998 8.694 1.00 0.00 ? ? ? ? ? 109 THR A HB 8 ATOM 17729 H HG1 . THR A 1 109 ? -2.973 -17.393 10.119 1.00 0.00 ? ? ? ? ? 109 THR A HG1 8 ATOM 17730 H HG21 . THR A 1 109 ? 0.147 -17.516 7.519 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 8 ATOM 17731 H HG22 . THR A 1 109 ? -1.055 -18.805 7.763 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 8 ATOM 17732 H HG23 . THR A 1 109 ? -1.471 -17.373 6.792 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 8 ATOM 17733 N N . GLY A 1 110 ? -0.034 -16.307 12.318 1.00 0.00 ? ? ? ? ? 110 GLY A N 8 ATOM 17734 C CA . GLY A 1 110 ? -0.412 -15.798 13.625 1.00 0.00 ? ? ? ? ? 110 GLY A CA 8 ATOM 17735 C C . GLY A 1 110 ? 0.610 -14.779 14.134 1.00 0.00 ? ? ? ? ? 110 GLY A C 8 ATOM 17736 O O . GLY A 1 110 ? 1.357 -14.199 13.348 1.00 0.00 ? ? ? ? ? 110 GLY A O 8 ATOM 17737 H H . GLY A 1 110 ? 0.944 -16.472 12.195 1.00 0.00 ? ? ? ? ? 110 GLY A H 8 ATOM 17738 H HA2 . GLY A 1 110 ? -1.396 -15.334 13.568 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 8 ATOM 17739 H HA3 . GLY A 1 110 ? -0.490 -16.624 14.332 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 8 ATOM 17740 N N . PRO A 1 111 ? 0.609 -14.588 15.480 1.00 0.00 ? ? ? ? ? 111 PRO A N 8 ATOM 17741 C CA . PRO A 1 111 ? 1.527 -13.649 16.103 1.00 0.00 ? ? ? ? ? 111 PRO A CA 8 ATOM 17742 C C . PRO A 1 111 ? 2.946 -14.219 16.149 1.00 0.00 ? ? ? ? ? 111 PRO A C 8 ATOM 17743 O O . PRO A 1 111 ? 3.899 -13.557 15.740 1.00 0.00 ? ? ? ? ? 111 PRO A O 8 ATOM 17744 C CB . PRO A 1 111 ? 0.947 -13.387 17.483 1.00 0.00 ? ? ? ? ? 111 PRO A CB 8 ATOM 17745 C CG . PRO A 1 111 ? -0.012 -14.535 17.756 1.00 0.00 ? ? ? ? ? 111 PRO A CG 8 ATOM 17746 C CD . PRO A 1 111 ? -0.261 -15.257 16.442 1.00 0.00 ? ? ? ? ? 111 PRO A CD 8 ATOM 17747 H HA . PRO A 1 111 ? 1.587 -12.811 15.561 1.00 0.00 ? ? ? ? ? 111 PRO A HA 8 ATOM 17748 H HB2 . PRO A 1 111 ? 1.733 -13.347 18.236 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 8 ATOM 17749 H HB3 . PRO A 1 111 ? 0.427 -12.430 17.513 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 8 ATOM 17750 H HG2 . PRO A 1 111 ? 0.411 -15.219 18.493 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 8 ATOM 17751 H HG3 . PRO A 1 111 ? -0.948 -14.161 18.170 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 8 ATOM 17752 H HD2 . PRO A 1 111 ? -0.023 -16.318 16.521 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 8 ATOM 17753 H HD3 . PRO A 1 111 ? -1.308 -15.187 16.144 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 8 ATOM 17754 N N . ALA A 1 112 ? 3.043 -15.441 16.652 1.00 0.00 ? ? ? ? ? 112 ALA A N 8 ATOM 17755 C CA . ALA A 1 112 ? 4.330 -16.108 16.758 1.00 0.00 ? ? ? ? ? 112 ALA A CA 8 ATOM 17756 C C . ALA A 1 112 ? 4.788 -16.545 15.365 1.00 0.00 ? ? ? ? ? 112 ALA A C 8 ATOM 17757 O O . ALA A 1 112 ? 5.804 -16.066 14.864 1.00 0.00 ? ? ? ? ? 112 ALA A O 8 ATOM 17758 C CB . ALA A 1 112 ? 4.217 -17.283 17.730 1.00 0.00 ? ? ? ? ? 112 ALA A CB 8 ATOM 17759 H H . ALA A 1 112 ? 2.263 -15.973 16.983 1.00 0.00 ? ? ? ? ? 112 ALA A H 8 ATOM 17760 H HA . ALA A 1 112 ? 5.044 -15.388 17.157 1.00 0.00 ? ? ? ? ? 112 ALA A HA 8 ATOM 17761 H HB1 . ALA A 1 112 ? 5.208 -17.537 18.109 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 8 ATOM 17762 H HB2 . ALA A 1 112 ? 3.570 -17.006 18.562 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 8 ATOM 17763 H HB3 . ALA A 1 112 ? 3.795 -18.144 17.212 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 8 ATOM 17764 N N . GLU A 1 113 ? 4.017 -17.449 14.780 1.00 0.00 ? ? ? ? ? 113 GLU A N 8 ATOM 17765 C CA . GLU A 1 113 ? 4.332 -17.956 13.455 1.00 0.00 ? ? ? ? ? 113 GLU A CA 8 ATOM 17766 C C . GLU A 1 113 ? 4.962 -16.854 12.600 1.00 0.00 ? ? ? ? ? 113 GLU A C 8 ATOM 17767 O O . GLU A 1 113 ? 6.050 -17.032 12.056 1.00 0.00 ? ? ? ? ? 113 GLU A O 8 ATOM 17768 C CB . GLU A 1 113 ? 3.086 -18.531 12.777 1.00 0.00 ? ? ? ? ? 113 GLU A CB 8 ATOM 17769 C CG . GLU A 1 113 ? 2.926 -20.019 13.095 1.00 0.00 ? ? ? ? ? 113 GLU A CG 8 ATOM 17770 C CD . GLU A 1 113 ? 1.633 -20.279 13.870 1.00 0.00 ? ? ? ? ? 113 GLU A CD 8 ATOM 17771 O OE1 . GLU A 1 113 ? 1.176 -21.441 13.838 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 8 ATOM 17772 O OE2 . GLU A 1 113 ? 1.131 -19.308 14.478 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 8 ATOM 17773 H H . GLU A 1 113 ? 3.193 -17.834 15.194 1.00 0.00 ? ? ? ? ? 113 GLU A H 8 ATOM 17774 H HA . GLU A 1 113 ? 5.053 -18.758 13.615 1.00 0.00 ? ? ? ? ? 113 GLU A HA 8 ATOM 17775 H HB2 . GLU A 1 113 ? 2.203 -17.987 13.112 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 8 ATOM 17776 H HB3 . GLU A 1 113 ? 3.157 -18.391 11.699 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 8 ATOM 17777 H HG2 . GLU A 1 113 ? 2.921 -20.593 12.168 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 8 ATOM 17778 H HG3 . GLU A 1 113 ? 3.780 -20.364 13.678 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 8 ATOM 17779 N N . LEU A 1 114 ? 4.250 -15.741 12.510 1.00 0.00 ? ? ? ? ? 114 LEU A N 8 ATOM 17780 C CA . LEU A 1 114 ? 4.726 -14.610 11.731 1.00 0.00 ? ? ? ? ? 114 LEU A CA 8 ATOM 17781 C C . LEU A 1 114 ? 6.105 -14.189 12.242 1.00 0.00 ? ? ? ? ? 114 LEU A C 8 ATOM 17782 O O . LEU A 1 114 ? 7.096 -14.290 11.519 1.00 0.00 ? ? ? ? ? 114 LEU A O 8 ATOM 17783 C CB . LEU A 1 114 ? 3.695 -13.480 11.742 1.00 0.00 ? ? ? ? ? 114 LEU A CB 8 ATOM 17784 C CG . LEU A 1 114 ? 2.425 -13.722 10.924 1.00 0.00 ? ? ? ? ? 114 LEU A CG 8 ATOM 17785 C CD1 . LEU A 1 114 ? 1.434 -12.569 11.094 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 8 ATOM 17786 C CD2 . LEU A 1 114 ? 2.761 -13.976 9.453 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 8 ATOM 17787 H H . LEU A 1 114 ? 3.366 -15.604 12.956 1.00 0.00 ? ? ? ? ? 114 LEU A H 8 ATOM 17788 H HA . LEU A 1 114 ? 4.827 -14.944 10.698 1.00 0.00 ? ? ? ? ? 114 LEU A HA 8 ATOM 17789 H HB2 . LEU A 1 114 ? 3.406 -13.288 12.776 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 8 ATOM 17790 H HB3 . LEU A 1 114 ? 4.174 -12.573 11.372 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 8 ATOM 17791 H HG . LEU A 1 114 ? 1.940 -14.622 11.303 1.00 0.00 ? ? ? ? ? 114 LEU A HG 8 ATOM 17792 H HD11 . LEU A 1 114 ? 1.335 -12.329 12.153 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 8 ATOM 17793 H HD12 . LEU A 1 114 ? 1.798 -11.694 10.556 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 8 ATOM 17794 H HD13 . LEU A 1 114 ? 0.463 -12.863 10.696 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 8 ATOM 17795 H HD21 . LEU A 1 114 ? 3.784 -13.657 9.254 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 8 ATOM 17796 H HD22 . LEU A 1 114 ? 2.663 -15.040 9.236 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 8 ATOM 17797 H HD23 . LEU A 1 114 ? 2.075 -13.412 8.821 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 8 ATOM 17798 N N . SER A 1 115 ? 6.126 -13.725 13.483 1.00 0.00 ? ? ? ? ? 115 SER A N 8 ATOM 17799 C CA . SER A 1 115 ? 7.367 -13.288 14.098 1.00 0.00 ? ? ? ? ? 115 SER A CA 8 ATOM 17800 C C . SER A 1 115 ? 8.459 -14.336 13.875 1.00 0.00 ? ? ? ? ? 115 SER A C 8 ATOM 17801 O O . SER A 1 115 ? 9.636 -13.998 13.767 1.00 0.00 ? ? ? ? ? 115 SER A O 8 ATOM 17802 C CB . SER A 1 115 ? 7.178 -13.028 15.594 1.00 0.00 ? ? ? ? ? 115 SER A CB 8 ATOM 17803 O OG . SER A 1 115 ? 7.632 -11.730 15.971 1.00 0.00 ? ? ? ? ? 115 SER A OG 8 ATOM 17804 H H . SER A 1 115 ? 5.315 -13.646 14.063 1.00 0.00 ? ? ? ? ? 115 SER A H 8 ATOM 17805 H HA . SER A 1 115 ? 7.625 -12.355 13.597 1.00 0.00 ? ? ? ? ? 115 SER A HA 8 ATOM 17806 H HB2 . SER A 1 115 ? 6.124 -13.132 15.850 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 8 ATOM 17807 H HB3 . SER A 1 115 ? 7.721 -13.781 16.164 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 8 ATOM 17808 H HG . SER A 1 115 ? 7.226 -11.467 16.846 1.00 0.00 ? ? ? ? ? 115 SER A HG 8 ATOM 17809 N N . GLN A 1 116 ? 8.029 -15.588 13.814 1.00 0.00 ? ? ? ? ? 116 GLN A N 8 ATOM 17810 C CA . GLN A 1 116 ? 8.955 -16.688 13.606 1.00 0.00 ? ? ? ? ? 116 GLN A CA 8 ATOM 17811 C C . GLN A 1 116 ? 9.331 -16.794 12.127 1.00 0.00 ? ? ? ? ? 116 GLN A C 8 ATOM 17812 O O . GLN A 1 116 ? 10.441 -17.205 11.792 1.00 0.00 ? ? ? ? ? 116 GLN A O 8 ATOM 17813 C CB . GLN A 1 116 ? 8.367 -18.005 14.118 1.00 0.00 ? ? ? ? ? 116 GLN A CB 8 ATOM 17814 C CG . GLN A 1 116 ? 7.894 -17.868 15.566 1.00 0.00 ? ? ? ? ? 116 GLN A CG 8 ATOM 17815 C CD . GLN A 1 116 ? 8.556 -18.918 16.461 1.00 0.00 ? ? ? ? ? 116 GLN A CD 8 ATOM 17816 O OE1 . GLN A 1 116 ? 8.231 -20.094 16.426 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 8 ATOM 17817 N NE2 . GLN A 1 116 ? 9.500 -18.431 17.261 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 8 ATOM 17818 H H . GLN A 1 116 ? 7.069 -15.855 13.903 1.00 0.00 ? ? ? ? ? 116 GLN A H 8 ATOM 17819 H HA . GLN A 1 116 ? 9.838 -16.439 14.195 1.00 0.00 ? ? ? ? ? 116 GLN A HA 8 ATOM 17820 H HB2 . GLN A 1 116 ? 7.531 -18.303 13.486 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 8 ATOM 17821 H HB3 . GLN A 1 116 ? 9.116 -18.793 14.049 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 8 ATOM 17822 H HG2 . GLN A 1 116 ? 8.129 -16.870 15.937 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 8 ATOM 17823 H HG3 . GLN A 1 116 ? 6.811 -17.977 15.611 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 8 ATOM 17824 H HE21 . GLN A 1 116 ? 9.718 -17.455 17.240 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 8 ATOM 17825 H HE22 . GLN A 1 116 ? 9.991 -19.040 17.884 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 8 ATOM 17826 N N . PHE A 1 117 ? 8.384 -16.415 11.280 1.00 0.00 ? ? ? ? ? 117 PHE A N 8 ATOM 17827 C CA . PHE A 1 117 ? 8.602 -16.462 9.845 1.00 0.00 ? ? ? ? ? 117 PHE A CA 8 ATOM 17828 C C . PHE A 1 117 ? 9.294 -15.189 9.353 1.00 0.00 ? ? ? ? ? 117 PHE A C 8 ATOM 17829 O O . PHE A 1 117 ? 9.914 -15.186 8.291 1.00 0.00 ? ? ? ? ? 117 PHE A O 8 ATOM 17830 C CB . PHE A 1 117 ? 7.225 -16.566 9.187 1.00 0.00 ? ? ? ? ? 117 PHE A CB 8 ATOM 17831 C CG . PHE A 1 117 ? 7.243 -16.366 7.670 1.00 0.00 ? ? ? ? ? 117 PHE A CG 8 ATOM 17832 C CD1 . PHE A 1 117 ? 6.556 -15.333 7.112 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 8 ATOM 17833 C CD2 . PHE A 1 117 ? 7.946 -17.220 6.879 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 8 ATOM 17834 C CE1 . PHE A 1 117 ? 6.573 -15.147 5.704 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 8 ATOM 17835 C CE2 . PHE A 1 117 ? 7.963 -17.034 5.472 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 8 ATOM 17836 C CZ . PHE A 1 117 ? 7.276 -16.002 4.914 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 8 ATOM 17837 H H . PHE A 1 117 ? 7.484 -16.082 11.561 1.00 0.00 ? ? ? ? ? 117 PHE A H 8 ATOM 17838 H HA . PHE A 1 117 ? 9.241 -17.322 9.642 1.00 0.00 ? ? ? ? ? 117 PHE A HA 8 ATOM 17839 H HB2 . PHE A 1 117 ? 6.800 -17.545 9.408 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 8 ATOM 17840 H HB3 . PHE A 1 117 ? 6.563 -15.823 9.633 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 8 ATOM 17841 H HD1 . PHE A 1 117 ? 5.992 -14.648 7.746 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 8 ATOM 17842 H HD2 . PHE A 1 117 ? 8.497 -18.048 7.326 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 8 ATOM 17843 H HE1 . PHE A 1 117 ? 6.022 -14.319 5.257 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 8 ATOM 17844 H HE2 . PHE A 1 117 ? 8.527 -17.719 4.838 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 8 ATOM 17845 H HZ . PHE A 1 117 ? 7.289 -15.859 3.833 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 8 ATOM 17846 N N . TRP A 1 118 ? 9.164 -14.138 10.149 1.00 0.00 ? ? ? ? ? 118 TRP A N 8 ATOM 17847 C CA . TRP A 1 118 ? 9.770 -12.862 9.809 1.00 0.00 ? ? ? ? ? 118 TRP A CA 8 ATOM 17848 C C . TRP A 1 118 ? 11.184 -12.839 10.391 1.00 0.00 ? ? ? ? ? 118 TRP A C 8 ATOM 17849 O O . TRP A 1 118 ? 12.045 -12.102 9.912 1.00 0.00 ? ? ? ? ? 118 TRP A O 8 ATOM 17850 C CB . TRP A 1 118 ? 8.904 -11.697 10.295 1.00 0.00 ? ? ? ? ? 118 TRP A CB 8 ATOM 17851 C CG . TRP A 1 118 ? 7.721 -11.376 9.379 1.00 0.00 ? ? ? ? ? 118 TRP A CG 8 ATOM 17852 C CD1 . TRP A 1 118 ? 6.414 -11.505 9.644 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 8 ATOM 17853 C CD2 . TRP A 1 118 ? 7.792 -10.865 8.031 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 8 ATOM 17854 N NE1 . TRP A 1 118 ? 5.640 -11.115 8.570 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 8 ATOM 17855 C CE2 . TRP A 1 118 ? 6.504 -10.714 7.558 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 8 ATOM 17856 C CE3 . TRP A 1 118 ? 8.906 -10.541 7.238 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 8 ATOM 17857 C CZ2 . TRP A 1 118 ? 6.210 -10.235 6.276 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 8 ATOM 17858 C CZ3 . TRP A 1 118 ? 8.595 -10.064 5.959 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 8 ATOM 17859 C CH2 . TRP A 1 118 ? 7.305 -9.906 5.468 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 8 ATOM 17860 H H . TRP A 1 118 ? 8.658 -14.149 11.012 1.00 0.00 ? ? ? ? ? 118 TRP A H 8 ATOM 17861 H HA . TRP A 1 118 ? 9.813 -12.793 8.722 1.00 0.00 ? ? ? ? ? 118 TRP A HA 8 ATOM 17862 H HB2 . TRP A 1 118 ? 8.527 -11.930 11.291 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 8 ATOM 17863 H HB3 . TRP A 1 118 ? 9.528 -10.809 10.390 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 8 ATOM 17864 H HD1 . TRP A 1 118 ? 6.013 -11.871 10.589 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 8 ATOM 17865 H HE1 . TRP A 1 118 ? 4.551 -11.121 8.524 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 8 ATOM 17866 H HE3 . TRP A 1 118 ? 9.933 -10.651 7.588 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 8 ATOM 17867 H HZ2 . TRP A 1 118 ? 5.184 -10.124 5.926 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 8 ATOM 17868 H HZ3 . TRP A 1 118 ? 9.424 -9.797 5.302 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 8 ATOM 17869 H HH2 . TRP A 1 118 ? 7.146 -9.527 4.458 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 8 ATOM 17870 N N . LYS A 1 119 ? 11.381 -13.655 11.416 1.00 0.00 ? ? ? ? ? 119 LYS A N 8 ATOM 17871 C CA . LYS A 1 119 ? 12.677 -13.737 12.069 1.00 0.00 ? ? ? ? ? 119 LYS A CA 8 ATOM 17872 C C . LYS A 1 119 ? 13.547 -14.762 11.338 1.00 0.00 ? ? ? ? ? 119 LYS A C 8 ATOM 17873 O O . LYS A 1 119 ? 14.772 -14.658 11.345 1.00 0.00 ? ? ? ? ? 119 LYS A O 8 ATOM 17874 C CB . LYS A 1 119 ? 12.507 -14.027 13.562 1.00 0.00 ? ? ? ? ? 119 LYS A CB 8 ATOM 17875 C CG . LYS A 1 119 ? 11.912 -15.419 13.786 1.00 0.00 ? ? ? ? ? 119 LYS A CG 8 ATOM 17876 C CD . LYS A 1 119 ? 13.005 -16.490 13.774 1.00 0.00 ? ? ? ? ? 119 LYS A CD 8 ATOM 17877 C CE . LYS A 1 119 ? 13.432 -16.853 15.198 1.00 0.00 ? ? ? ? ? 119 LYS A CE 8 ATOM 17878 N NZ . LYS A 1 119 ? 12.663 -18.018 15.689 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 8 ATOM 17879 H H . LYS A 1 119 ? 10.676 -14.251 11.800 1.00 0.00 ? ? ? ? ? 119 LYS A H 8 ATOM 17880 H HA . LYS A 1 119 ? 13.149 -12.759 11.982 1.00 0.00 ? ? ? ? ? 119 LYS A HA 8 ATOM 17881 H HB2 . LYS A 1 119 ? 13.473 -13.955 14.062 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 8 ATOM 17882 H HB3 . LYS A 1 119 ? 11.859 -13.274 14.011 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 8 ATOM 17883 H HG2 . LYS A 1 119 ? 11.384 -15.443 14.739 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 8 ATOM 17884 H HG3 . LYS A 1 119 ? 11.179 -15.634 13.009 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 8 ATOM 17885 H HD2 . LYS A 1 119 ? 12.640 -17.381 13.262 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 8 ATOM 17886 H HD3 . LYS A 1 119 ? 13.867 -16.130 13.213 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 8 ATOM 17887 H HE2 . LYS A 1 119 ? 14.498 -17.078 15.218 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 8 ATOM 17888 H HE3 . LYS A 1 119 ? 13.275 -16.001 15.859 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 8 ATOM 17889 H HZ1 . LYS A 1 119 ? 13.095 -18.861 15.369 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 8 ATOM 17890 H HZ2 . LYS A 1 119 ? 12.648 -18.010 16.689 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 8 ATOM 17891 H HZ3 . LYS A 1 119 ? 11.727 -17.970 15.341 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 8 ATOM 17892 N N . GLU A 1 120 ? 12.878 -15.729 10.726 1.00 0.00 ? ? ? ? ? 120 GLU A N 8 ATOM 17893 C CA . GLU A 1 120 ? 13.575 -16.771 9.993 1.00 0.00 ? ? ? ? ? 120 GLU A CA 8 ATOM 17894 C C . GLU A 1 120 ? 13.854 -16.316 8.559 1.00 0.00 ? ? ? ? ? 120 GLU A C 8 ATOM 17895 O O . GLU A 1 120 ? 14.925 -16.584 8.016 1.00 0.00 ? ? ? ? ? 120 GLU A O 8 ATOM 17896 C CB . GLU A 1 120 ? 12.779 -18.078 10.008 1.00 0.00 ? ? ? ? ? 120 GLU A CB 8 ATOM 17897 C CG . GLU A 1 120 ? 12.946 -18.806 11.343 1.00 0.00 ? ? ? ? ? 120 GLU A CG 8 ATOM 17898 C CD . GLU A 1 120 ? 13.258 -20.288 11.125 1.00 0.00 ? ? ? ? ? 120 GLU A CD 8 ATOM 17899 O OE1 . GLU A 1 120 ? 12.298 -21.086 11.194 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 8 ATOM 17900 O OE2 . GLU A 1 120 ? 14.448 -20.589 10.893 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 8 ATOM 17901 H H . GLU A 1 120 ? 11.881 -15.806 10.726 1.00 0.00 ? ? ? ? ? 120 GLU A H 8 ATOM 17902 H HA . GLU A 1 120 ? 14.516 -16.920 10.523 1.00 0.00 ? ? ? ? ? 120 GLU A HA 8 ATOM 17903 H HB2 . GLU A 1 120 ? 11.724 -17.867 9.834 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 8 ATOM 17904 H HB3 . GLU A 1 120 ? 13.114 -18.722 9.194 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 8 ATOM 17905 H HG2 . GLU A 1 120 ? 13.749 -18.343 11.916 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 8 ATOM 17906 H HG3 . GLU A 1 120 ? 12.035 -18.705 11.933 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 8 ATOM 17907 N N . VAL A 1 121 ? 12.872 -15.636 7.986 1.00 0.00 ? ? ? ? ? 121 VAL A N 8 ATOM 17908 C CA . VAL A 1 121 ? 12.998 -15.141 6.626 1.00 0.00 ? ? ? ? ? 121 VAL A CA 8 ATOM 17909 C C . VAL A 1 121 ? 14.040 -14.021 6.590 1.00 0.00 ? ? ? ? ? 121 VAL A C 8 ATOM 17910 O O . VAL A 1 121 ? 13.956 -13.065 7.359 1.00 0.00 ? ? ? ? ? 121 VAL A O 8 ATOM 17911 C CB . VAL A 1 121 ? 11.630 -14.701 6.100 1.00 0.00 ? ? ? ? ? 121 VAL A CB 8 ATOM 17912 C CG1 . VAL A 1 121 ? 11.144 -13.442 6.821 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 8 ATOM 17913 C CG2 . VAL A 1 121 ? 11.668 -14.486 4.586 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 8 ATOM 17914 H H . VAL A 1 121 ? 12.004 -15.422 8.435 1.00 0.00 ? ? ? ? ? 121 VAL A H 8 ATOM 17915 H HA . VAL A 1 121 ? 13.348 -15.966 6.007 1.00 0.00 ? ? ? ? ? 121 VAL A HA 8 ATOM 17916 H HB . VAL A 1 121 ? 10.919 -15.501 6.307 1.00 0.00 ? ? ? ? ? 121 VAL A HB 8 ATOM 17917 H HG11 . VAL A 1 121 ? 11.507 -12.559 6.295 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 8 ATOM 17918 H HG12 . VAL A 1 121 ? 10.054 -13.432 6.839 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 8 ATOM 17919 H HG13 . VAL A 1 121 ? 11.524 -13.439 7.843 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 8 ATOM 17920 H HG21 . VAL A 1 121 ? 10.663 -14.270 4.224 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 8 ATOM 17921 H HG22 . VAL A 1 121 ? 12.325 -13.647 4.355 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 8 ATOM 17922 H HG23 . VAL A 1 121 ? 12.044 -15.386 4.100 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 8 ATOM 17923 N N . PRO A 1 122 ? 15.024 -14.181 5.665 1.00 0.00 ? ? ? ? ? 122 PRO A N 8 ATOM 17924 C CA . PRO A 1 122 ? 16.081 -13.195 5.519 1.00 0.00 ? ? ? ? ? 122 PRO A CA 8 ATOM 17925 C C . PRO A 1 122 ? 15.568 -11.942 4.806 1.00 0.00 ? ? ? ? ? 122 PRO A C 8 ATOM 17926 O O . PRO A 1 122 ? 14.437 -11.918 4.322 1.00 0.00 ? ? ? ? ? 122 PRO A O 8 ATOM 17927 C CB . PRO A 1 122 ? 17.180 -13.908 4.748 1.00 0.00 ? ? ? ? ? 122 PRO A CB 8 ATOM 17928 C CG . PRO A 1 122 ? 16.517 -15.107 4.090 1.00 0.00 ? ? ? ? ? 122 PRO A CG 8 ATOM 17929 C CD . PRO A 1 122 ? 15.156 -15.301 4.737 1.00 0.00 ? ? ? ? ? 122 PRO A CD 8 ATOM 17930 H HA . PRO A 1 122 ? 16.397 -12.889 6.417 1.00 0.00 ? ? ? ? ? 122 PRO A HA 8 ATOM 17931 H HB2 . PRO A 1 122 ? 17.625 -13.249 4.002 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 8 ATOM 17932 H HB3 . PRO A 1 122 ? 17.983 -14.223 5.414 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 8 ATOM 17933 H HG2 . PRO A 1 122 ? 16.410 -14.943 3.018 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 8 ATOM 17934 H HG3 . PRO A 1 122 ? 17.130 -15.999 4.216 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 8 ATOM 17935 H HD2 . PRO A 1 122 ? 14.359 -15.294 3.994 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 8 ATOM 17936 H HD3 . PRO A 1 122 ? 15.097 -16.256 5.259 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 8 ATOM 17937 N N . ARG A 1 123 ? 16.423 -10.931 4.766 1.00 0.00 ? ? ? ? ? 123 ARG A N 8 ATOM 17938 C CA . ARG A 1 123 ? 16.070 -9.678 4.121 1.00 0.00 ? ? ? ? ? 123 ARG A CA 8 ATOM 17939 C C . ARG A 1 123 ? 16.081 -9.842 2.600 1.00 0.00 ? ? ? ? ? 123 ARG A C 8 ATOM 17940 O O . ARG A 1 123 ? 15.464 -9.056 1.882 1.00 0.00 ? ? ? ? ? 123 ARG A O 8 ATOM 17941 C CB . ARG A 1 123 ? 17.042 -8.563 4.514 1.00 0.00 ? ? ? ? ? 123 ARG A CB 8 ATOM 17942 C CG . ARG A 1 123 ? 18.483 -9.077 4.540 1.00 0.00 ? ? ? ? ? 123 ARG A CG 8 ATOM 17943 C CD . ARG A 1 123 ? 18.945 -9.337 5.975 1.00 0.00 ? ? ? ? ? 123 ARG A CD 8 ATOM 17944 N NE . ARG A 1 123 ? 20.212 -10.104 5.968 1.00 0.00 ? ? ? ? ? 123 ARG A NE 8 ATOM 17945 C CZ . ARG A 1 123 ? 20.942 -10.359 7.062 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 8 ATOM 17946 N NH1 . ARG A 1 123 ? 20.537 -9.910 8.257 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 8 ATOM 17947 N NH2 . ARG A 1 123 ? 22.078 -11.062 6.960 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 8 ATOM 17948 H H . ARG A 1 123 ? 17.340 -10.958 5.163 1.00 0.00 ? ? ? ? ? 123 ARG A H 8 ATOM 17949 H HA . ARG A 1 123 ? 15.068 -9.450 4.483 1.00 0.00 ? ? ? ? ? 123 ARG A HA 8 ATOM 17950 H HB2 . ARG A 1 123 ? 16.959 -7.738 3.806 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 8 ATOM 17951 H HB3 . ARG A 1 123 ? 16.774 -8.171 5.494 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 8 ATOM 17952 H HG2 . ARG A 1 123 ? 18.557 -9.995 3.958 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 8 ATOM 17953 H HG3 . ARG A 1 123 ? 19.142 -8.347 4.069 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 8 ATOM 17954 H HD2 . ARG A 1 123 ? 19.086 -8.392 6.498 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 8 ATOM 17955 H HD3 . ARG A 1 123 ? 18.179 -9.891 6.518 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 8 ATOM 17956 H HE . ARG A 1 123 ? 20.543 -10.453 5.091 1.00 0.00 ? ? ? ? ? 123 ARG A HE 8 ATOM 17957 H HH11 . ARG A 1 123 ? 19.689 -9.385 8.333 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 8 ATOM 17958 H HH12 . ARG A 1 123 ? 21.082 -10.100 9.074 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 8 ATOM 17959 H HH21 . ARG A 1 123 ? 22.380 -11.397 6.067 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 8 ATOM 17960 H HH22 . ARG A 1 123 ? 22.623 -11.252 7.776 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 8 ATOM 17961 N N . ASN A 1 124 ? 16.789 -10.869 2.152 1.00 0.00 ? ? ? ? ? 124 ASN A N 8 ATOM 17962 C CA . ASN A 1 124 ? 16.888 -11.146 0.730 1.00 0.00 ? ? ? ? ? 124 ASN A CA 8 ATOM 17963 C C . ASN A 1 124 ? 15.587 -11.789 0.248 1.00 0.00 ? ? ? ? ? 124 ASN A C 8 ATOM 17964 O O . ASN A 1 124 ? 15.288 -11.776 -0.946 1.00 0.00 ? ? ? ? ? 124 ASN A O 8 ATOM 17965 C CB . ASN A 1 124 ? 18.033 -12.118 0.437 1.00 0.00 ? ? ? ? ? 124 ASN A CB 8 ATOM 17966 C CG . ASN A 1 124 ? 18.802 -11.699 -0.818 1.00 0.00 ? ? ? ? ? 124 ASN A CG 8 ATOM 17967 O OD1 . ASN A 1 124 ? 18.241 -11.218 -1.789 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 8 ATOM 17968 N ND2 . ASN A 1 124 ? 20.113 -11.907 -0.743 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 8 ATOM 17969 H H . ASN A 1 124 ? 17.288 -11.503 2.743 1.00 0.00 ? ? ? ? ? 124 ASN A H 8 ATOM 17970 H HA . ASN A 1 124 ? 17.075 -10.179 0.262 1.00 0.00 ? ? ? ? ? 124 ASN A HA 8 ATOM 17971 H HB2 . ASN A 1 124 ? 18.712 -12.154 1.289 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 8 ATOM 17972 H HB3 . ASN A 1 124 ? 17.635 -13.125 0.304 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 8 ATOM 17973 H HD21 . ASN A 1 124 ? 20.510 -12.305 0.084 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 8 ATOM 17974 H HD22 . ASN A 1 124 ? 20.702 -11.665 -1.514 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 8 ATOM 17975 N N . LYS A 1 125 ? 14.846 -12.336 1.200 1.00 0.00 ? ? ? ? ? 125 LYS A N 8 ATOM 17976 C CA . LYS A 1 125 ? 13.583 -12.983 0.888 1.00 0.00 ? ? ? ? ? 125 LYS A CA 8 ATOM 17977 C C . LYS A 1 125 ? 12.430 -12.064 1.296 1.00 0.00 ? ? ? ? ? 125 LYS A C 8 ATOM 17978 O O . LYS A 1 125 ? 11.295 -12.257 0.863 1.00 0.00 ? ? ? ? ? 125 LYS A O 8 ATOM 17979 C CB . LYS A 1 125 ? 13.519 -14.371 1.528 1.00 0.00 ? ? ? ? ? 125 LYS A CB 8 ATOM 17980 C CG . LYS A 1 125 ? 14.811 -15.151 1.276 1.00 0.00 ? ? ? ? ? 125 LYS A CG 8 ATOM 17981 C CD . LYS A 1 125 ? 14.742 -15.914 -0.049 1.00 0.00 ? ? ? ? ? 125 LYS A CD 8 ATOM 17982 C CE . LYS A 1 125 ? 15.455 -17.263 0.058 1.00 0.00 ? ? ? ? ? 125 LYS A CE 8 ATOM 17983 N NZ . LYS A 1 125 ? 15.404 -17.980 -1.236 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 8 ATOM 17984 H H . LYS A 1 125 ? 15.096 -12.343 2.168 1.00 0.00 ? ? ? ? ? 125 LYS A H 8 ATOM 17985 H HA . LYS A 1 125 ? 13.547 -13.124 -0.192 1.00 0.00 ? ? ? ? ? 125 LYS A HA 8 ATOM 17986 H HB2 . LYS A 1 125 ? 13.352 -14.275 2.600 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 8 ATOM 17987 H HB3 . LYS A 1 125 ? 12.672 -14.924 1.122 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 8 ATOM 17988 H HG2 . LYS A 1 125 ? 15.658 -14.464 1.260 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 8 ATOM 17989 H HG3 . LYS A 1 125 ? 14.984 -15.850 2.094 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 8 ATOM 17990 H HD2 . LYS A 1 125 ? 13.700 -16.071 -0.328 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 8 ATOM 17991 H HD3 . LYS A 1 125 ? 15.199 -15.319 -0.840 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 8 ATOM 17992 H HE2 . LYS A 1 125 ? 16.493 -17.111 0.355 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 8 ATOM 17993 H HE3 . LYS A 1 125 ? 14.987 -17.868 0.835 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 8 ATOM 17994 H HZ1 . LYS A 1 125 ? 15.094 -17.355 -1.952 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 8 ATOM 17995 H HZ2 . LYS A 1 125 ? 16.316 -18.322 -1.464 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 8 ATOM 17996 H HZ3 . LYS A 1 125 ? 14.768 -18.749 -1.166 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 8 ATOM 17997 N N . VAL A 1 126 ? 12.761 -11.085 2.124 1.00 0.00 ? ? ? ? ? 126 VAL A N 8 ATOM 17998 C CA . VAL A 1 126 ? 11.767 -10.135 2.596 1.00 0.00 ? ? ? ? ? 126 VAL A CA 8 ATOM 17999 C C . VAL A 1 126 ? 11.496 -9.101 1.502 1.00 0.00 ? ? ? ? ? 126 VAL A C 8 ATOM 18000 O O . VAL A 1 126 ? 12.312 -8.209 1.270 1.00 0.00 ? ? ? ? ? 126 VAL A O 8 ATOM 18001 C CB . VAL A 1 126 ? 12.227 -9.506 3.913 1.00 0.00 ? ? ? ? ? 126 VAL A CB 8 ATOM 18002 C CG1 . VAL A 1 126 ? 11.374 -8.286 4.265 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 8 ATOM 18003 C CG2 . VAL A 1 126 ? 12.209 -10.534 5.046 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 8 ATOM 18004 H H . VAL A 1 126 ? 13.686 -10.935 2.472 1.00 0.00 ? ? ? ? ? 126 VAL A H 8 ATOM 18005 H HA . VAL A 1 126 ? 10.848 -10.690 2.789 1.00 0.00 ? ? ? ? ? 126 VAL A HA 8 ATOM 18006 H HB . VAL A 1 126 ? 13.255 -9.170 3.782 1.00 0.00 ? ? ? ? ? 126 VAL A HB 8 ATOM 18007 H HG11 . VAL A 1 126 ? 11.283 -8.207 5.348 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 8 ATOM 18008 H HG12 . VAL A 1 126 ? 11.847 -7.386 3.873 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 8 ATOM 18009 H HG13 . VAL A 1 126 ? 10.383 -8.397 3.825 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 8 ATOM 18010 H HG21 . VAL A 1 126 ? 13.188 -10.561 5.527 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 8 ATOM 18011 H HG22 . VAL A 1 126 ? 11.453 -10.253 5.779 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 8 ATOM 18012 H HG23 . VAL A 1 126 ? 11.976 -11.518 4.641 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 8 ATOM 18013 N N . MET A 1 127 ? 10.349 -9.254 0.857 1.00 0.00 ? ? ? ? ? 127 MET A N 8 ATOM 18014 C CA . MET A 1 127 ? 9.961 -8.344 -0.207 1.00 0.00 ? ? ? ? ? 127 MET A CA 8 ATOM 18015 C C . MET A 1 127 ? 9.367 -7.054 0.363 1.00 0.00 ? ? ? ? ? 127 MET A C 8 ATOM 18016 O O . MET A 1 127 ? 8.198 -7.020 0.744 1.00 0.00 ? ? ? ? ? 127 MET A O 8 ATOM 18017 C CB . MET A 1 127 ? 8.931 -9.025 -1.110 1.00 0.00 ? ? ? ? ? 127 MET A CB 8 ATOM 18018 C CG . MET A 1 127 ? 8.671 -8.194 -2.369 1.00 0.00 ? ? ? ? ? 127 MET A CG 8 ATOM 18019 S SD . MET A 1 127 ? 7.111 -8.662 -3.099 1.00 0.00 ? ? ? ? ? 127 MET A SD 8 ATOM 18020 C CE . MET A 1 127 ? 6.020 -7.535 -2.248 1.00 0.00 ? ? ? ? ? 127 MET A CE 8 ATOM 18021 H H . MET A 1 127 ? 9.691 -9.982 1.052 1.00 0.00 ? ? ? ? ? 127 MET A H 8 ATOM 18022 H HA . MET A 1 127 ? 10.879 -8.121 -0.750 1.00 0.00 ? ? ? ? ? 127 MET A HA 8 ATOM 18023 H HB2 . MET A 1 127 ? 9.287 -10.016 -1.392 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 8 ATOM 18024 H HB3 . MET A 1 127 ? 7.998 -9.164 -0.564 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 8 ATOM 18025 H HG2 . MET A 1 127 ? 8.661 -7.133 -2.118 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 8 ATOM 18026 H HG3 . MET A 1 127 ? 9.478 -8.344 -3.087 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 8 ATOM 18027 H HE1 . MET A 1 127 ? 5.281 -8.103 -1.682 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 8 ATOM 18028 H HE2 . MET A 1 127 ? 6.600 -6.913 -1.566 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 8 ATOM 18029 H HE3 . MET A 1 127 ? 5.512 -6.902 -2.975 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 8 ATOM 18030 N N . GLU A 1 128 ? 10.200 -6.025 0.404 1.00 0.00 ? ? ? ? ? 128 GLU A N 8 ATOM 18031 C CA . GLU A 1 128 ? 9.772 -4.736 0.921 1.00 0.00 ? ? ? ? ? 128 GLU A CA 8 ATOM 18032 C C . GLU A 1 128 ? 9.384 -3.805 -0.229 1.00 0.00 ? ? ? ? ? 128 GLU A C 8 ATOM 18033 O O . GLU A 1 128 ? 10.090 -3.726 -1.233 1.00 0.00 ? ? ? ? ? 128 GLU A O 8 ATOM 18034 C CB . GLU A 1 128 ? 10.860 -4.107 1.793 1.00 0.00 ? ? ? ? ? 128 GLU A CB 8 ATOM 18035 C CG . GLU A 1 128 ? 11.441 -5.131 2.770 1.00 0.00 ? ? ? ? ? 128 GLU A CG 8 ATOM 18036 C CD . GLU A 1 128 ? 12.506 -4.493 3.665 1.00 0.00 ? ? ? ? ? 128 GLU A CD 8 ATOM 18037 O OE1 . GLU A 1 128 ? 12.254 -4.426 4.887 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 8 ATOM 18038 O OE2 . GLU A 1 128 ? 13.547 -4.087 3.106 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 8 ATOM 18039 H H . GLU A 1 128 ? 11.149 -6.061 0.092 1.00 0.00 ? ? ? ? ? 128 GLU A H 8 ATOM 18040 H HA . GLU A 1 128 ? 8.898 -4.947 1.538 1.00 0.00 ? ? ? ? ? 128 GLU A HA 8 ATOM 18041 H HB2 . GLU A 1 128 ? 11.655 -3.711 1.161 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 8 ATOM 18042 H HB3 . GLU A 1 128 ? 10.446 -3.265 2.347 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 8 ATOM 18043 H HG2 . GLU A 1 128 ? 10.643 -5.544 3.387 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 8 ATOM 18044 H HG3 . GLU A 1 128 ? 11.877 -5.962 2.216 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 8 ATOM 18045 N N . HIS A 1 129 ? 8.263 -3.123 -0.043 1.00 0.00 ? ? ? ? ? 129 HIS A N 8 ATOM 18046 C CA . HIS A 1 129 ? 7.773 -2.200 -1.053 1.00 0.00 ? ? ? ? ? 129 HIS A CA 8 ATOM 18047 C C . HIS A 1 129 ? 7.484 -0.842 -0.410 1.00 0.00 ? ? ? ? ? 129 HIS A C 8 ATOM 18048 O O . HIS A 1 129 ? 6.595 -0.727 0.432 1.00 0.00 ? ? ? ? ? 129 HIS A O 8 ATOM 18049 C CB . HIS A 1 129 ? 6.558 -2.783 -1.778 1.00 0.00 ? ? ? ? ? 129 HIS A CB 8 ATOM 18050 C CG . HIS A 1 129 ? 6.032 -1.912 -2.893 1.00 0.00 ? ? ? ? ? 129 HIS A CG 8 ATOM 18051 N ND1 . HIS A 1 129 ? 6.563 -1.927 -4.171 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 8 ATOM 18052 C CD2 . HIS A 1 129 ? 5.017 -1.000 -2.909 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 8 ATOM 18053 C CE1 . HIS A 1 129 ? 5.891 -1.060 -4.914 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 8 ATOM 18054 N NE2 . HIS A 1 129 ? 4.934 -0.486 -4.129 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 8 ATOM 18055 H H . HIS A 1 129 ? 7.695 -3.193 0.777 1.00 0.00 ? ? ? ? ? 129 HIS A H 8 ATOM 18056 H HA . HIS A 1 129 ? 8.572 -2.084 -1.785 1.00 0.00 ? ? ? ? ? 129 HIS A HA 8 ATOM 18057 H HB2 . HIS A 1 129 ? 6.825 -3.758 -2.187 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 8 ATOM 18058 H HB3 . HIS A 1 129 ? 5.761 -2.950 -1.053 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 8 ATOM 18059 H HD1 . HIS A 1 129 ? 7.325 -2.496 -4.481 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 8 ATOM 18060 H HD2 . HIS A 1 129 ? 4.382 -0.739 -2.062 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 8 ATOM 18061 H HE1 . HIS A 1 129 ? 6.072 -0.843 -5.966 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 8 ATOM 18062 N N . ARG A 1 130 ? 8.252 0.152 -0.832 1.00 0.00 ? ? ? ? ? 130 ARG A N 8 ATOM 18063 C CA . ARG A 1 130 ? 8.090 1.497 -0.308 1.00 0.00 ? ? ? ? ? 130 ARG A CA 8 ATOM 18064 C C . ARG A 1 130 ? 7.086 2.280 -1.157 1.00 0.00 ? ? ? ? ? 130 ARG A C 8 ATOM 18065 O O . ARG A 1 130 ? 7.279 2.441 -2.361 1.00 0.00 ? ? ? ? ? 130 ARG A O 8 ATOM 18066 C CB . ARG A 1 130 ? 9.425 2.245 -0.289 1.00 0.00 ? ? ? ? ? 130 ARG A CB 8 ATOM 18067 C CG . ARG A 1 130 ? 10.145 2.047 1.047 1.00 0.00 ? ? ? ? ? 130 ARG A CG 8 ATOM 18068 C CD . ARG A 1 130 ? 11.660 1.971 0.846 1.00 0.00 ? ? ? ? ? 130 ARG A CD 8 ATOM 18069 N NE . ARG A 1 130 ? 12.297 3.218 1.326 1.00 0.00 ? ? ? ? ? 130 ARG A NE 8 ATOM 18070 C CZ . ARG A 1 130 ? 12.295 3.618 2.605 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 8 ATOM 18071 N NH1 . ARG A 1 130 ? 11.691 2.872 3.540 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 8 ATOM 18072 N NH2 . ARG A 1 130 ? 12.899 4.764 2.949 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 8 ATOM 18073 H H . ARG A 1 130 ? 8.973 0.049 -1.517 1.00 0.00 ? ? ? ? ? 130 ARG A H 8 ATOM 18074 H HA . ARG A 1 130 ? 7.720 1.358 0.708 1.00 0.00 ? ? ? ? ? 130 ARG A HA 8 ATOM 18075 H HB2 . ARG A 1 130 ? 10.056 1.890 -1.103 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 8 ATOM 18076 H HB3 . ARG A 1 130 ? 9.252 3.308 -0.459 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 8 ATOM 18077 H HG2 . ARG A 1 130 ? 9.904 2.870 1.719 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 8 ATOM 18078 H HG3 . ARG A 1 130 ? 9.792 1.132 1.522 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 8 ATOM 18079 H HD2 . ARG A 1 130 ? 12.064 1.115 1.386 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 8 ATOM 18080 H HD3 . ARG A 1 130 ? 11.888 1.820 -0.209 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 8 ATOM 18081 H HE . ARG A 1 130 ? 12.757 3.798 0.654 1.00 0.00 ? ? ? ? ? 130 ARG A HE 8 ATOM 18082 H HH11 . ARG A 1 130 ? 11.240 2.017 3.283 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 8 ATOM 18083 H HH12 . ARG A 1 130 ? 11.690 3.170 4.494 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 8 ATOM 18084 H HH21 . ARG A 1 130 ? 13.350 5.320 2.252 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 8 ATOM 18085 H HH22 . ARG A 1 130 ? 12.898 5.062 3.904 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 8 ATOM 18086 N N . LEU A 1 131 ? 6.037 2.746 -0.495 1.00 0.00 ? ? ? ? ? 131 LEU A N 8 ATOM 18087 C CA . LEU A 1 131 ? 5.003 3.509 -1.174 1.00 0.00 ? ? ? ? ? 131 LEU A CA 8 ATOM 18088 C C . LEU A 1 131 ? 5.313 5.002 -1.052 1.00 0.00 ? ? ? ? ? 131 LEU A C 8 ATOM 18089 O O . LEU A 1 131 ? 5.908 5.437 -0.067 1.00 0.00 ? ? ? ? ? 131 LEU A O 8 ATOM 18090 C CB . LEU A 1 131 ? 3.620 3.122 -0.647 1.00 0.00 ? ? ? ? ? 131 LEU A CB 8 ATOM 18091 C CG . LEU A 1 131 ? 2.630 2.593 -1.687 1.00 0.00 ? ? ? ? ? 131 LEU A CG 8 ATOM 18092 C CD1 . LEU A 1 131 ? 2.540 3.537 -2.888 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 8 ATOM 18093 C CD2 . LEU A 1 131 ? 2.985 1.165 -2.105 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 8 ATOM 18094 H H . LEU A 1 131 ? 5.888 2.611 0.484 1.00 0.00 ? ? ? ? ? 131 LEU A H 8 ATOM 18095 H HA . LEU A 1 131 ? 5.034 3.235 -2.229 1.00 0.00 ? ? ? ? ? 131 LEU A HA 8 ATOM 18096 H HB2 . LEU A 1 131 ? 3.746 2.363 0.125 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 8 ATOM 18097 H HB3 . LEU A 1 131 ? 3.179 3.996 -0.166 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 8 ATOM 18098 H HG . LEU A 1 131 ? 1.641 2.559 -1.230 1.00 0.00 ? ? ? ? ? 131 LEU A HG 8 ATOM 18099 H HD11 . LEU A 1 131 ? 2.168 4.508 -2.560 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 8 ATOM 18100 H HD12 . LEU A 1 131 ? 3.528 3.657 -3.331 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 8 ATOM 18101 H HD13 . LEU A 1 131 ? 1.858 3.118 -3.629 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 8 ATOM 18102 H HD21 . LEU A 1 131 ? 3.146 0.556 -1.216 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 8 ATOM 18103 H HD22 . LEU A 1 131 ? 2.167 0.744 -2.691 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 8 ATOM 18104 H HD23 . LEU A 1 131 ? 3.894 1.178 -2.707 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 8 ATOM 18105 N N . ARG A 1 132 ? 4.895 5.745 -2.066 1.00 0.00 ? ? ? ? ? 132 ARG A N 8 ATOM 18106 C CA . ARG A 1 132 ? 5.121 7.181 -2.084 1.00 0.00 ? ? ? ? ? 132 ARG A CA 8 ATOM 18107 C C . ARG A 1 132 ? 3.814 7.919 -2.380 1.00 0.00 ? ? ? ? ? 132 ARG A C 8 ATOM 18108 O O . ARG A 1 132 ? 2.951 7.402 -3.088 1.00 0.00 ? ? ? ? ? 132 ARG A O 8 ATOM 18109 C CB . ARG A 1 132 ? 6.164 7.561 -3.137 1.00 0.00 ? ? ? ? ? 132 ARG A CB 8 ATOM 18110 C CG . ARG A 1 132 ? 5.651 7.268 -4.548 1.00 0.00 ? ? ? ? ? 132 ARG A CG 8 ATOM 18111 C CD . ARG A 1 132 ? 6.163 8.309 -5.545 1.00 0.00 ? ? ? ? ? 132 ARG A CD 8 ATOM 18112 N NE . ARG A 1 132 ? 5.859 9.672 -5.056 1.00 0.00 ? ? ? ? ? 132 ARG A NE 8 ATOM 18113 C CZ . ARG A 1 132 ? 6.449 10.784 -5.515 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 8 ATOM 18114 N NH1 . ARG A 1 132 ? 7.378 10.702 -6.477 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 8 ATOM 18115 N NH2 . ARG A 1 132 ? 6.110 11.979 -5.011 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 8 ATOM 18116 H H . ARG A 1 132 ? 4.412 5.383 -2.863 1.00 0.00 ? ? ? ? ? 132 ARG A H 8 ATOM 18117 H HA . ARG A 1 132 ? 5.488 7.418 -1.086 1.00 0.00 ? ? ? ? ? 132 ARG A HA 8 ATOM 18118 H HB2 . ARG A 1 132 ? 6.407 8.620 -3.047 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 8 ATOM 18119 H HB3 . ARG A 1 132 ? 7.085 7.006 -2.958 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 8 ATOM 18120 H HG2 . ARG A 1 132 ? 5.973 6.273 -4.857 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 8 ATOM 18121 H HG3 . ARG A 1 132 ? 4.560 7.264 -4.549 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 8 ATOM 18122 H HD2 . ARG A 1 132 ? 7.239 8.194 -5.683 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 8 ATOM 18123 H HD3 . ARG A 1 132 ? 5.699 8.151 -6.519 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 8 ATOM 18124 H HE . ARG A 1 132 ? 5.171 9.769 -4.337 1.00 0.00 ? ? ? ? ? 132 ARG A HE 8 ATOM 18125 H HH11 . ARG A 1 132 ? 7.631 9.810 -6.853 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 8 ATOM 18126 H HH12 . ARG A 1 132 ? 7.818 11.532 -6.819 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 8 ATOM 18127 H HH21 . ARG A 1 132 ? 5.417 12.040 -4.293 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 8 ATOM 18128 H HH22 . ARG A 1 132 ? 6.551 12.809 -5.354 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 8 ATOM 18129 N N . CYS A 1 133 ? 3.709 9.117 -1.824 1.00 0.00 ? ? ? ? ? 133 CYS A N 8 ATOM 18130 C CA . CYS A 1 133 ? 2.523 9.932 -2.020 1.00 0.00 ? ? ? ? ? 133 CYS A CA 8 ATOM 18131 C C . CYS A 1 133 ? 2.716 10.766 -3.288 1.00 0.00 ? ? ? ? ? 133 CYS A C 8 ATOM 18132 O O . CYS A 1 133 ? 3.846 11.018 -3.703 1.00 0.00 ? ? ? ? ? 133 CYS A O 8 ATOM 18133 C CB . CYS A 1 133 ? 2.230 10.808 -0.800 1.00 0.00 ? ? ? ? ? 133 CYS A CB 8 ATOM 18134 S SG . CYS A 1 133 ? 0.531 11.479 -0.904 1.00 0.00 ? ? ? ? ? 133 CYS A SG 8 ATOM 18135 H H . CYS A 1 133 ? 4.416 9.531 -1.249 1.00 0.00 ? ? ? ? ? 133 CYS A H 8 ATOM 18136 H HA . CYS A 1 133 ? 1.685 9.244 -2.133 1.00 0.00 ? ? ? ? ? 133 CYS A HA 8 ATOM 18137 H HB2 . CYS A 1 133 ? 2.345 10.224 0.113 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 8 ATOM 18138 H HB3 . CYS A 1 133 ? 2.950 11.625 -0.748 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 8 ATOM 18139 H HG . CYS A 1 133 ? 0.810 12.429 -1.792 1.00 0.00 ? ? ? ? ? 133 CYS A HG 8 ATOM 18140 N N . HIS A 1 134 ? 1.596 11.171 -3.868 1.00 0.00 ? ? ? ? ? 134 HIS A N 8 ATOM 18141 C CA . HIS A 1 134 ? 1.628 11.971 -5.080 1.00 0.00 ? ? ? ? ? 134 HIS A CA 8 ATOM 18142 C C . HIS A 1 134 ? 1.412 13.445 -4.729 1.00 0.00 ? ? ? ? ? 134 HIS A C 8 ATOM 18143 O O . HIS A 1 134 ? 0.380 14.022 -5.066 1.00 0.00 ? ? ? ? ? 134 HIS A O 8 ATOM 18144 C CB . HIS A 1 134 ? 0.615 11.451 -6.102 1.00 0.00 ? ? ? ? ? 134 HIS A CB 8 ATOM 18145 C CG . HIS A 1 134 ? 1.067 11.582 -7.537 1.00 0.00 ? ? ? ? ? 134 HIS A CG 8 ATOM 18146 N ND1 . HIS A 1 134 ? 1.452 12.789 -8.094 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 8 ATOM 18147 C CD2 . HIS A 1 134 ? 1.191 10.647 -8.521 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 8 ATOM 18148 C CE1 . HIS A 1 134 ? 1.790 12.577 -9.357 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 8 ATOM 18149 N NE2 . HIS A 1 134 ? 1.627 11.249 -9.620 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 8 ATOM 18150 H H . HIS A 1 134 ? 0.681 10.962 -3.524 1.00 0.00 ? ? ? ? ? 134 HIS A H 8 ATOM 18151 H HA . HIS A 1 134 ? 2.623 11.851 -5.508 1.00 0.00 ? ? ? ? ? 134 HIS A HA 8 ATOM 18152 H HB2 . HIS A 1 134 ? 0.408 10.402 -5.891 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 8 ATOM 18153 H HB3 . HIS A 1 134 ? -0.323 11.992 -5.976 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 8 ATOM 18154 H HD1 . HIS A 1 134 ? 1.472 13.671 -7.623 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 8 ATOM 18155 H HD2 . HIS A 1 134 ? 0.969 9.584 -8.422 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 8 ATOM 18156 H HE1 . HIS A 1 134 ? 2.138 13.332 -10.063 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 8 ATOM 18157 N N . THR A 1 135 ? 2.403 14.011 -4.055 1.00 0.00 ? ? ? ? ? 135 THR A N 8 ATOM 18158 C CA . THR A 1 135 ? 2.335 15.406 -3.654 1.00 0.00 ? ? ? ? ? 135 THR A CA 8 ATOM 18159 C C . THR A 1 135 ? 2.086 16.299 -4.872 1.00 0.00 ? ? ? ? ? 135 THR A C 8 ATOM 18160 O O . THR A 1 135 ? 1.888 15.803 -5.980 1.00 0.00 ? ? ? ? ? 135 THR A O 8 ATOM 18161 C CB . THR A 1 135 ? 3.624 15.746 -2.904 1.00 0.00 ? ? ? ? ? 135 THR A CB 8 ATOM 18162 O OG1 . THR A 1 135 ? 4.641 15.068 -3.637 1.00 0.00 ? ? ? ? ? 135 THR A OG1 8 ATOM 18163 C CG2 . THR A 1 135 ? 3.678 15.108 -1.514 1.00 0.00 ? ? ? ? ? 135 THR A CG2 8 ATOM 18164 H H . THR A 1 135 ? 3.239 13.534 -3.785 1.00 0.00 ? ? ? ? ? 135 THR A H 8 ATOM 18165 H HA . THR A 1 135 ? 1.482 15.530 -2.987 1.00 0.00 ? ? ? ? ? 135 THR A HA 8 ATOM 18166 H HB . THR A 1 135 ? 3.766 16.825 -2.844 1.00 0.00 ? ? ? ? ? 135 THR A HB 8 ATOM 18167 H HG1 . THR A 1 135 ? 4.676 15.414 -4.574 1.00 0.00 ? ? ? ? ? 135 THR A HG1 8 ATOM 18168 H HG21 . THR A 1 135 ? 2.885 14.366 -1.424 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 8 ATOM 18169 H HG22 . THR A 1 135 ? 4.645 14.625 -1.374 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 8 ATOM 18170 H HG23 . THR A 1 135 ? 3.543 15.879 -0.756 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 8 ATOM 18171 N N . VAL A 1 136 ? 2.105 17.600 -4.624 1.00 0.00 ? ? ? ? ? 136 VAL A N 8 ATOM 18172 C CA . VAL A 1 136 ? 1.885 18.567 -5.686 1.00 0.00 ? ? ? ? ? 136 VAL A CA 8 ATOM 18173 C C . VAL A 1 136 ? 0.739 18.086 -6.578 1.00 0.00 ? ? ? ? ? 136 VAL A C 8 ATOM 18174 O O . VAL A 1 136 ? 0.885 18.016 -7.798 1.00 0.00 ? ? ? ? ? 136 VAL A O 8 ATOM 18175 C CB . VAL A 1 136 ? 3.185 18.803 -6.457 1.00 0.00 ? ? ? ? ? 136 VAL A CB 8 ATOM 18176 C CG1 . VAL A 1 136 ? 3.688 17.505 -7.093 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 8 ATOM 18177 C CG2 . VAL A 1 136 ? 3.006 19.897 -7.512 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 8 ATOM 18178 H H . VAL A 1 136 ? 2.268 17.995 -3.720 1.00 0.00 ? ? ? ? ? 136 VAL A H 8 ATOM 18179 H HA . VAL A 1 136 ? 1.594 19.508 -5.219 1.00 0.00 ? ? ? ? ? 136 VAL A HA 8 ATOM 18180 H HB . VAL A 1 136 ? 3.939 19.143 -5.747 1.00 0.00 ? ? ? ? ? 136 VAL A HB 8 ATOM 18181 H HG11 . VAL A 1 136 ? 4.032 16.828 -6.312 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 8 ATOM 18182 H HG12 . VAL A 1 136 ? 2.878 17.036 -7.651 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 8 ATOM 18183 H HG13 . VAL A 1 136 ? 4.514 17.729 -7.769 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 8 ATOM 18184 H HG21 . VAL A 1 136 ? 3.876 20.554 -7.505 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 8 ATOM 18185 H HG22 . VAL A 1 136 ? 2.904 19.440 -8.496 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 8 ATOM 18186 H HG23 . VAL A 1 136 ? 2.111 20.477 -7.286 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 8 ATOM 18187 N N . GLU A 1 137 ? -0.375 17.766 -5.936 1.00 0.00 ? ? ? ? ? 137 GLU A N 8 ATOM 18188 C CA . GLU A 1 137 ? -1.544 17.293 -6.656 1.00 0.00 ? ? ? ? ? 137 GLU A CA 8 ATOM 18189 C C . GLU A 1 137 ? -2.731 17.142 -5.702 1.00 0.00 ? ? ? ? ? 137 GLU A C 8 ATOM 18190 O O . GLU A 1 137 ? -3.066 16.031 -5.294 1.00 0.00 ? ? ? ? ? 137 GLU A O 8 ATOM 18191 C CB . GLU A 1 137 ? -1.249 15.975 -7.377 1.00 0.00 ? ? ? ? ? 137 GLU A CB 8 ATOM 18192 C CG . GLU A 1 137 ? -1.917 15.941 -8.753 1.00 0.00 ? ? ? ? ? 137 GLU A CG 8 ATOM 18193 C CD . GLU A 1 137 ? -3.440 16.011 -8.625 1.00 0.00 ? ? ? ? ? 137 GLU A CD 8 ATOM 18194 O OE1 . GLU A 1 137 ? -3.953 17.149 -8.560 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 8 ATOM 18195 O OE2 . GLU A 1 137 ? -4.058 14.924 -8.595 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 8 ATOM 18196 H H . GLU A 1 137 ? -0.485 17.825 -4.944 1.00 0.00 ? ? ? ? ? 137 GLU A H 8 ATOM 18197 H HA . GLU A 1 137 ? -1.760 18.063 -7.396 1.00 0.00 ? ? ? ? ? 137 GLU A HA 8 ATOM 18198 H HB2 . GLU A 1 137 ? -0.172 15.851 -7.488 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 8 ATOM 18199 H HB3 . GLU A 1 137 ? -1.606 15.140 -6.774 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 8 ATOM 18200 H HG2 . GLU A 1 137 ? -1.561 16.777 -9.355 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 8 ATOM 18201 H HG3 . GLU A 1 137 ? -1.634 15.028 -9.276 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 8 ATOM 18202 N N . SER A 1 138 ? -3.332 18.275 -5.373 1.00 0.00 ? ? ? ? ? 138 SER A N 8 ATOM 18203 C CA . SER A 1 138 ? -4.474 18.283 -4.474 1.00 0.00 ? ? ? ? ? 138 SER A CA 8 ATOM 18204 C C . SER A 1 138 ? -4.049 17.804 -3.085 1.00 0.00 ? ? ? ? ? 138 SER A C 8 ATOM 18205 O O . SER A 1 138 ? -3.062 17.083 -2.948 1.00 0.00 ? ? ? ? ? 138 SER A O 8 ATOM 18206 C CB . SER A 1 138 ? -5.606 17.408 -5.014 1.00 0.00 ? ? ? ? ? 138 SER A CB 8 ATOM 18207 O OG . SER A 1 138 ? -6.780 18.166 -5.295 1.00 0.00 ? ? ? ? ? 138 SER A OG 8 ATOM 18208 H H . SER A 1 138 ? -3.053 19.175 -5.709 1.00 0.00 ? ? ? ? ? 138 SER A H 8 ATOM 18209 H HA . SER A 1 138 ? -4.805 19.321 -4.437 1.00 0.00 ? ? ? ? ? 138 SER A HA 8 ATOM 18210 H HB2 . SER A 1 138 ? -5.274 16.904 -5.922 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 8 ATOM 18211 H HB3 . SER A 1 138 ? -5.842 16.631 -4.287 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 8 ATOM 18212 H HG . SER A 1 138 ? -7.555 17.552 -5.448 1.00 0.00 ? ? ? ? ? 138 SER A HG 8 ATOM 18213 N N . SER A 1 139 ? -4.815 18.225 -2.089 1.00 0.00 ? ? ? ? ? 139 SER A N 8 ATOM 18214 C CA . SER A 1 139 ? -4.531 17.848 -0.715 1.00 0.00 ? ? ? ? ? 139 SER A CA 8 ATOM 18215 C C . SER A 1 139 ? -3.354 18.666 -0.181 1.00 0.00 ? ? ? ? ? 139 SER A C 8 ATOM 18216 O O . SER A 1 139 ? -3.486 19.373 0.817 1.00 0.00 ? ? ? ? ? 139 SER A O 8 ATOM 18217 C CB . SER A 1 139 ? -4.230 16.352 -0.605 1.00 0.00 ? ? ? ? ? 139 SER A CB 8 ATOM 18218 O OG . SER A 1 139 ? -4.434 15.861 0.717 1.00 0.00 ? ? ? ? ? 139 SER A OG 8 ATOM 18219 H H . SER A 1 139 ? -5.616 18.811 -2.209 1.00 0.00 ? ? ? ? ? 139 SER A H 8 ATOM 18220 H HA . SER A 1 139 ? -5.440 18.076 -0.158 1.00 0.00 ? ? ? ? ? 139 SER A HA 8 ATOM 18221 H HB2 . SER A 1 139 ? -4.867 15.802 -1.298 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 8 ATOM 18222 H HB3 . SER A 1 139 ? -3.199 16.166 -0.906 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 8 ATOM 18223 H HG . SER A 1 139 ? -5.020 15.052 0.695 1.00 0.00 ? ? ? ? ? 139 SER A HG 8 ATOM 18224 N N . LYS A 1 140 ? -2.228 18.544 -0.869 1.00 0.00 ? ? ? ? ? 140 LYS A N 8 ATOM 18225 C CA . LYS A 1 140 ? -1.029 19.264 -0.477 1.00 0.00 ? ? ? ? ? 140 LYS A CA 8 ATOM 18226 C C . LYS A 1 140 ? -1.378 20.732 -0.229 1.00 0.00 ? ? ? ? ? 140 LYS A C 8 ATOM 18227 O O . LYS A 1 140 ? -2.026 21.368 -1.059 1.00 0.00 ? ? ? ? ? 140 LYS A O 8 ATOM 18228 C CB . LYS A 1 140 ? 0.080 19.061 -1.511 1.00 0.00 ? ? ? ? ? 140 LYS A CB 8 ATOM 18229 C CG . LYS A 1 140 ? 1.296 19.933 -1.189 1.00 0.00 ? ? ? ? ? 140 LYS A CG 8 ATOM 18230 C CD . LYS A 1 140 ? 2.313 19.165 -0.343 1.00 0.00 ? ? ? ? ? 140 LYS A CD 8 ATOM 18231 C CE . LYS A 1 140 ? 3.497 20.057 0.036 1.00 0.00 ? ? ? ? ? 140 LYS A CE 8 ATOM 18232 N NZ . LYS A 1 140 ? 4.776 19.362 -0.230 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 8 ATOM 18233 H H . LYS A 1 140 ? -2.129 17.967 -1.680 1.00 0.00 ? ? ? ? ? 140 LYS A H 8 ATOM 18234 H HA . LYS A 1 140 ? -0.679 18.829 0.460 1.00 0.00 ? ? ? ? ? 140 LYS A HA 8 ATOM 18235 H HB2 . LYS A 1 140 ? 0.376 18.012 -1.533 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 8 ATOM 18236 H HB3 . LYS A 1 140 ? -0.295 19.306 -2.504 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 8 ATOM 18237 H HG2 . LYS A 1 140 ? 1.765 20.265 -2.115 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 8 ATOM 18238 H HG3 . LYS A 1 140 ? 0.975 20.828 -0.656 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 8 ATOM 18239 H HD2 . LYS A 1 140 ? 1.831 18.791 0.561 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 8 ATOM 18240 H HD3 . LYS A 1 140 ? 2.670 18.296 -0.896 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 8 ATOM 18241 H HE2 . LYS A 1 140 ? 3.456 20.986 -0.533 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 8 ATOM 18242 H HE3 . LYS A 1 140 ? 3.434 20.326 1.090 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 8 ATOM 18243 H HZ1 . LYS A 1 140 ? 4.593 18.485 -0.675 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 8 ATOM 18244 H HZ2 . LYS A 1 140 ? 5.344 19.927 -0.828 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 8 ATOM 18245 H HZ3 . LYS A 1 140 ? 5.255 19.203 0.634 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 8 ATOM 18246 N N . PRO A 1 141 ? -0.922 21.242 0.946 1.00 0.00 ? ? ? ? ? 141 PRO A N 8 ATOM 18247 C CA . PRO A 1 141 ? -1.180 22.624 1.313 1.00 0.00 ? ? ? ? ? 141 PRO A CA 8 ATOM 18248 C C . PRO A 1 141 ? -0.290 23.578 0.515 1.00 0.00 ? ? ? ? ? 141 PRO A C 8 ATOM 18249 O O . PRO A 1 141 ? 0.702 23.158 -0.077 1.00 0.00 ? ? ? ? ? 141 PRO A O 8 ATOM 18250 C CB . PRO A 1 141 ? -0.926 22.687 2.811 1.00 0.00 ? ? ? ? ? 141 PRO A CB 8 ATOM 18251 C CG . PRO A 1 141 ? -0.091 21.462 3.144 1.00 0.00 ? ? ? ? ? 141 PRO A CG 8 ATOM 18252 C CD . PRO A 1 141 ? -0.152 20.518 1.954 1.00 0.00 ? ? ? ? ? 141 PRO A CD 8 ATOM 18253 H HA . PRO A 1 141 ? -2.122 22.873 1.086 1.00 0.00 ? ? ? ? ? 141 PRO A HA 8 ATOM 18254 H HB2 . PRO A 1 141 ? -0.400 23.603 3.079 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 8 ATOM 18255 H HB3 . PRO A 1 141 ? -1.864 22.684 3.366 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 8 ATOM 18256 H HG2 . PRO A 1 141 ? 0.940 21.747 3.352 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 8 ATOM 18257 H HG3 . PRO A 1 141 ? -0.473 20.972 4.040 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 8 ATOM 18258 H HD2 . PRO A 1 141 ? 0.846 20.275 1.590 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 8 ATOM 18259 H HD3 . PRO A 1 141 ? -0.633 19.577 2.219 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 8 ATOM 18260 N N . ASN A 1 142 ? -0.678 24.845 0.524 1.00 0.00 ? ? ? ? ? 142 ASN A N 8 ATOM 18261 C CA . ASN A 1 142 ? 0.072 25.863 -0.191 1.00 0.00 ? ? ? ? ? 142 ASN A CA 8 ATOM 18262 C C . ASN A 1 142 ? 1.229 26.348 0.684 1.00 0.00 ? ? ? ? ? 142 ASN A C 8 ATOM 18263 O O . ASN A 1 142 ? 1.008 26.975 1.720 1.00 0.00 ? ? ? ? ? 142 ASN A O 8 ATOM 18264 C CB . ASN A 1 142 ? -0.810 27.069 -0.520 1.00 0.00 ? ? ? ? ? 142 ASN A CB 8 ATOM 18265 C CG . ASN A 1 142 ? -1.552 26.861 -1.842 1.00 0.00 ? ? ? ? ? 142 ASN A CG 8 ATOM 18266 O OD1 . ASN A 1 142 ? -1.033 26.301 -2.794 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 8 ATOM 18267 N ND2 . ASN A 1 142 ? -2.792 27.342 -1.848 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 8 ATOM 18268 H H . ASN A 1 142 ? -1.487 25.179 1.009 1.00 0.00 ? ? ? ? ? 142 ASN A H 8 ATOM 18269 H HA . ASN A 1 142 ? 0.416 25.376 -1.104 1.00 0.00 ? ? ? ? ? 142 ASN A HA 8 ATOM 18270 H HB2 . ASN A 1 142 ? -1.529 27.228 0.283 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 8 ATOM 18271 H HB3 . ASN A 1 142 ? -0.196 27.967 -0.581 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 8 ATOM 18272 H HD21 . ASN A 1 142 ? -3.158 27.791 -1.033 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 8 ATOM 18273 H HD22 . ASN A 1 142 ? -3.359 27.254 -2.667 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 8 ATOM 18274 N N . SER A 1 143 ? 2.438 26.041 0.237 1.00 0.00 ? ? ? ? ? 143 SER A N 8 ATOM 18275 C CA . SER A 1 143 ? 3.629 26.438 0.967 1.00 0.00 ? ? ? ? ? 143 SER A CA 8 ATOM 18276 C C . SER A 1 143 ? 4.879 26.111 0.147 1.00 0.00 ? ? ? ? ? 143 SER A C 8 ATOM 18277 O O . SER A 1 143 ? 5.687 26.994 -0.137 1.00 0.00 ? ? ? ? ? 143 SER A O 8 ATOM 18278 C CB . SER A 1 143 ? 3.695 25.748 2.332 1.00 0.00 ? ? ? ? ? 143 SER A CB 8 ATOM 18279 O OG . SER A 1 143 ? 4.944 25.967 2.981 1.00 0.00 ? ? ? ? ? 143 SER A OG 8 ATOM 18280 H H . SER A 1 143 ? 2.609 25.531 -0.606 1.00 0.00 ? ? ? ? ? 143 SER A H 8 ATOM 18281 H HA . SER A 1 143 ? 3.535 27.514 1.109 1.00 0.00 ? ? ? ? ? 143 SER A HA 8 ATOM 18282 H HB2 . SER A 1 143 ? 2.888 26.118 2.964 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 8 ATOM 18283 H HB3 . SER A 1 143 ? 3.535 24.678 2.205 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 8 ATOM 18284 H HG . SER A 1 143 ? 4.839 26.651 3.703 1.00 0.00 ? ? ? ? ? 143 SER A HG 8 ATOM 18285 N N . LEU A 1 144 ? 4.998 24.841 -0.210 1.00 0.00 ? ? ? ? ? 144 LEU A N 8 ATOM 18286 C CA . LEU A 1 144 ? 6.135 24.387 -0.992 1.00 0.00 ? ? ? ? ? 144 LEU A CA 8 ATOM 18287 C C . LEU A 1 144 ? 5.643 23.478 -2.120 1.00 0.00 ? ? ? ? ? 144 LEU A C 8 ATOM 18288 O O . LEU A 1 144 ? 4.965 22.483 -1.869 1.00 0.00 ? ? ? ? ? 144 LEU A O 8 ATOM 18289 C CB . LEU A 1 144 ? 7.181 23.732 -0.087 1.00 0.00 ? ? ? ? ? 144 LEU A CB 8 ATOM 18290 C CG . LEU A 1 144 ? 8.464 23.263 -0.775 1.00 0.00 ? ? ? ? ? 144 LEU A CG 8 ATOM 18291 C CD1 . LEU A 1 144 ? 9.367 24.449 -1.119 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 8 ATOM 18292 C CD2 . LEU A 1 144 ? 9.190 22.217 0.073 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 8 ATOM 18293 H H . LEU A 1 144 ? 4.336 24.129 0.025 1.00 0.00 ? ? ? ? ? 144 LEU A H 8 ATOM 18294 H HA . LEU A 1 144 ? 6.599 25.268 -1.436 1.00 0.00 ? ? ? ? ? 144 LEU A HA 8 ATOM 18295 H HB2 . LEU A 1 144 ? 7.450 24.442 0.696 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 8 ATOM 18296 H HB3 . LEU A 1 144 ? 6.721 22.875 0.404 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 8 ATOM 18297 H HG . LEU A 1 144 ? 8.192 22.782 -1.715 1.00 0.00 ? ? ? ? ? 144 LEU A HG 8 ATOM 18298 H HD11 . LEU A 1 144 ? 8.764 25.354 -1.196 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 8 ATOM 18299 H HD12 . LEU A 1 144 ? 10.115 24.576 -0.337 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 8 ATOM 18300 H HD13 . LEU A 1 144 ? 9.865 24.263 -2.071 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 8 ATOM 18301 H HD21 . LEU A 1 144 ? 10.264 22.286 -0.106 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 8 ATOM 18302 H HD22 . LEU A 1 144 ? 8.986 22.400 1.128 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 8 ATOM 18303 H HD23 . LEU A 1 144 ? 8.839 21.222 -0.198 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 8 ATOM 18304 N N . MET A 1 145 ? 6.003 23.853 -3.339 1.00 0.00 ? ? ? ? ? 145 MET A N 8 ATOM 18305 C CA . MET A 1 145 ? 5.607 23.084 -4.506 1.00 0.00 ? ? ? ? ? 145 MET A CA 8 ATOM 18306 C C . MET A 1 145 ? 6.790 22.875 -5.453 1.00 0.00 ? ? ? ? ? 145 MET A C 8 ATOM 18307 O O . MET A 1 145 ? 7.734 23.664 -5.456 1.00 0.00 ? ? ? ? ? 145 MET A O 8 ATOM 18308 C CB . MET A 1 145 ? 4.485 23.818 -5.244 1.00 0.00 ? ? ? ? ? 145 MET A CB 8 ATOM 18309 C CG . MET A 1 145 ? 4.980 25.151 -5.807 1.00 0.00 ? ? ? ? ? 145 MET A CG 8 ATOM 18310 S SD . MET A 1 145 ? 4.260 25.441 -7.415 1.00 0.00 ? ? ? ? ? 145 MET A SD 8 ATOM 18311 C CE . MET A 1 145 ? 4.105 27.218 -7.369 1.00 0.00 ? ? ? ? ? 145 MET A CE 8 ATOM 18312 H H . MET A 1 145 ? 6.555 24.664 -3.534 1.00 0.00 ? ? ? ? ? 145 MET A H 8 ATOM 18313 H HA . MET A 1 145 ? 5.266 22.122 -4.122 1.00 0.00 ? ? ? ? ? 145 MET A HA 8 ATOM 18314 H HB2 . MET A 1 145 ? 4.110 23.194 -6.055 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 8 ATOM 18315 H HB3 . MET A 1 145 ? 3.652 23.993 -4.564 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 8 ATOM 18316 H HG2 . MET A 1 145 ? 4.715 25.963 -5.129 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 8 ATOM 18317 H HG3 . MET A 1 145 ? 6.068 25.142 -5.883 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 8 ATOM 18318 H HE1 . MET A 1 145 ? 5.098 27.670 -7.377 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 8 ATOM 18319 H HE2 . MET A 1 145 ? 3.546 27.557 -8.241 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 8 ATOM 18320 H HE3 . MET A 1 145 ? 3.579 27.515 -6.462 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 8 ATOM 18321 N N . LEU A 1 146 ? 6.701 21.809 -6.235 1.00 0.00 ? ? ? ? ? 146 LEU A N 8 ATOM 18322 C CA . LEU A 1 146 ? 7.752 21.487 -7.185 1.00 0.00 ? ? ? ? ? 146 LEU A CA 8 ATOM 18323 C C . LEU A 1 146 ? 7.152 20.716 -8.362 1.00 0.00 ? ? ? ? ? 146 LEU A C 8 ATOM 18324 O O . LEU A 1 146 ? 7.477 19.549 -8.575 1.00 0.00 ? ? ? ? ? 146 LEU A O 8 ATOM 18325 C CB . LEU A 1 146 ? 8.897 20.750 -6.487 1.00 0.00 ? ? ? ? ? 146 LEU A CB 8 ATOM 18326 C CG . LEU A 1 146 ? 8.572 19.352 -5.959 1.00 0.00 ? ? ? ? ? 146 LEU A CG 8 ATOM 18327 C CD1 . LEU A 1 146 ? 9.247 18.274 -6.809 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 8 ATOM 18328 C CD2 . LEU A 1 146 ? 8.936 19.226 -4.478 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 8 ATOM 18329 H H . LEU A 1 146 ? 5.929 21.173 -6.227 1.00 0.00 ? ? ? ? ? 146 LEU A H 8 ATOM 18330 H HA . LEU A 1 146 ? 8.155 22.429 -7.558 1.00 0.00 ? ? ? ? ? 146 LEU A HA 8 ATOM 18331 H HB2 . LEU A 1 146 ? 9.730 20.669 -7.185 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 8 ATOM 18332 H HB3 . LEU A 1 146 ? 9.240 21.361 -5.652 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 8 ATOM 18333 H HG . LEU A 1 146 ? 7.496 19.198 -6.040 1.00 0.00 ? ? ? ? ? 146 LEU A HG 8 ATOM 18334 H HD11 . LEU A 1 146 ? 9.441 18.667 -7.807 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 8 ATOM 18335 H HD12 . LEU A 1 146 ? 10.189 17.982 -6.345 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 8 ATOM 18336 H HD13 . LEU A 1 146 ? 8.593 17.405 -6.881 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 8 ATOM 18337 H HD21 . LEU A 1 146 ? 9.928 18.784 -4.385 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 8 ATOM 18338 H HD22 . LEU A 1 146 ? 8.933 20.214 -4.018 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 8 ATOM 18339 H HD23 . LEU A 1 146 ? 8.207 18.589 -3.978 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 8 ATOM 18340 N N . SER A 1 147 ? 6.285 21.399 -9.095 1.00 0.00 ? ? ? ? ? 147 SER A N 8 ATOM 18341 C CA . SER A 1 147 ? 5.636 20.792 -10.245 1.00 0.00 ? ? ? ? ? 147 SER A CA 8 ATOM 18342 C C . SER A 1 147 ? 6.654 19.987 -11.056 1.00 0.00 ? ? ? ? ? 147 SER A C 8 ATOM 18343 O O . SER A 1 147 ? 7.826 20.353 -11.127 1.00 0.00 ? ? ? ? ? 147 SER A O 8 ATOM 18344 C CB . SER A 1 147 ? 4.975 21.853 -11.127 1.00 0.00 ? ? ? ? ? 147 SER A CB 8 ATOM 18345 O OG . SER A 1 147 ? 3.689 22.226 -10.641 1.00 0.00 ? ? ? ? ? 147 SER A OG 8 ATOM 18346 H H . SER A 1 147 ? 6.026 22.348 -8.915 1.00 0.00 ? ? ? ? ? 147 SER A H 8 ATOM 18347 H HA . SER A 1 147 ? 4.871 20.136 -9.832 1.00 0.00 ? ? ? ? ? 147 SER A HA 8 ATOM 18348 H HB2 . SER A 1 147 ? 5.615 22.735 -11.175 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 8 ATOM 18349 H HB3 . SER A 1 147 ? 4.882 21.472 -12.144 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 8 ATOM 18350 H HG . SER A 1 147 ? 3.721 23.152 -10.264 1.00 0.00 ? ? ? ? ? 147 SER A HG 8 ATOM 18351 N N . GLY A 1 148 ? 6.168 18.905 -11.646 1.00 0.00 ? ? ? ? ? 148 GLY A N 8 ATOM 18352 C CA . GLY A 1 148 ? 7.021 18.044 -12.448 1.00 0.00 ? ? ? ? ? 148 GLY A CA 8 ATOM 18353 C C . GLY A 1 148 ? 6.205 17.291 -13.501 1.00 0.00 ? ? ? ? ? 148 GLY A C 8 ATOM 18354 O O . GLY A 1 148 ? 5.132 17.743 -13.900 1.00 0.00 ? ? ? ? ? 148 GLY A O 8 ATOM 18355 H H . GLY A 1 148 ? 5.214 18.613 -11.583 1.00 0.00 ? ? ? ? ? 148 GLY A H 8 ATOM 18356 H HA2 . GLY A 1 148 ? 7.789 18.642 -12.938 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 8 ATOM 18357 H HA3 . GLY A 1 148 ? 7.535 17.331 -11.803 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 8 ATOM 18358 N N . PRO A 1 149 ? 6.758 16.126 -13.932 1.00 0.00 ? ? ? ? ? 149 PRO A N 8 ATOM 18359 C CA . PRO A 1 149 ? 6.093 15.307 -14.931 1.00 0.00 ? ? ? ? ? 149 PRO A CA 8 ATOM 18360 C C . PRO A 1 149 ? 4.905 14.558 -14.323 1.00 0.00 ? ? ? ? ? 149 PRO A C 8 ATOM 18361 O O . PRO A 1 149 ? 4.819 14.407 -13.106 1.00 0.00 ? ? ? ? ? 149 PRO A O 8 ATOM 18362 C CB . PRO A 1 149 ? 7.173 14.377 -15.460 1.00 0.00 ? ? ? ? ? 149 PRO A CB 8 ATOM 18363 C CG . PRO A 1 149 ? 8.281 14.390 -14.419 1.00 0.00 ? ? ? ? ? 149 PRO A CG 8 ATOM 18364 C CD . PRO A 1 149 ? 8.026 15.560 -13.482 1.00 0.00 ? ? ? ? ? 149 PRO A CD 8 ATOM 18365 H HA . PRO A 1 149 ? 5.712 15.882 -15.655 1.00 0.00 ? ? ? ? ? 149 PRO A HA 8 ATOM 18366 H HB2 . PRO A 1 149 ? 6.785 13.369 -15.604 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 8 ATOM 18367 H HB3 . PRO A 1 149 ? 7.542 14.718 -16.427 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 8 ATOM 18368 H HG2 . PRO A 1 149 ? 8.294 13.453 -13.863 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 8 ATOM 18369 H HG3 . PRO A 1 149 ? 9.254 14.490 -14.899 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 8 ATOM 18370 H HD2 . PRO A 1 149 ? 7.967 15.232 -12.445 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 8 ATOM 18371 H HD3 . PRO A 1 149 ? 8.830 16.295 -13.539 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 8 ATOM 18372 N N . SER A 1 150 ? 4.019 14.108 -15.200 1.00 0.00 ? ? ? ? ? 150 SER A N 8 ATOM 18373 C CA . SER A 1 150 ? 2.840 13.379 -14.765 1.00 0.00 ? ? ? ? ? 150 SER A CA 8 ATOM 18374 C C . SER A 1 150 ? 1.961 14.277 -13.892 1.00 0.00 ? ? ? ? ? 150 SER A C 8 ATOM 18375 O O . SER A 1 150 ? 2.355 14.655 -12.789 1.00 0.00 ? ? ? ? ? 150 SER A O 8 ATOM 18376 C CB . SER A 1 150 ? 3.227 12.111 -14.001 1.00 0.00 ? ? ? ? ? 150 SER A CB 8 ATOM 18377 O OG . SER A 1 150 ? 3.881 11.162 -14.838 1.00 0.00 ? ? ? ? ? 150 SER A OG 8 ATOM 18378 H H . SER A 1 150 ? 4.096 14.235 -16.189 1.00 0.00 ? ? ? ? ? 150 SER A H 8 ATOM 18379 H HA . SER A 1 150 ? 2.316 13.105 -15.680 1.00 0.00 ? ? ? ? ? 150 SER A HA 8 ATOM 18380 H HB2 . SER A 1 150 ? 3.883 12.374 -13.170 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 8 ATOM 18381 H HB3 . SER A 1 150 ? 2.333 11.660 -13.570 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 8 ATOM 18382 H HG . SER A 1 150 ? 3.206 10.668 -15.387 1.00 0.00 ? ? ? ? ? 150 SER A HG 8 ATOM 18383 N N . SER A 1 151 ? 0.787 14.594 -14.418 1.00 0.00 ? ? ? ? ? 151 SER A N 8 ATOM 18384 C CA . SER A 1 151 ? -0.151 15.441 -13.701 1.00 0.00 ? ? ? ? ? 151 SER A CA 8 ATOM 18385 C C . SER A 1 151 ? 0.515 16.770 -13.340 1.00 0.00 ? ? ? ? ? 151 SER A C 8 ATOM 18386 O O . SER A 1 151 ? 1.723 16.930 -13.510 1.00 0.00 ? ? ? ? ? 151 SER A O 8 ATOM 18387 C CB . SER A 1 151 ? -0.666 14.746 -12.439 1.00 0.00 ? ? ? ? ? 151 SER A CB 8 ATOM 18388 O OG . SER A 1 151 ? 0.210 14.935 -11.330 1.00 0.00 ? ? ? ? ? 151 SER A OG 8 ATOM 18389 H H . SER A 1 151 ? 0.474 14.283 -15.315 1.00 0.00 ? ? ? ? ? 151 SER A H 8 ATOM 18390 H HA . SER A 1 151 ? -0.979 15.602 -14.390 1.00 0.00 ? ? ? ? ? 151 SER A HA 8 ATOM 18391 H HB2 . SER A 1 151 ? -1.654 15.133 -12.190 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 8 ATOM 18392 H HB3 . SER A 1 151 ? -0.781 13.680 -12.633 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 8 ATOM 18393 H HG . SER A 1 151 ? 1.152 15.030 -11.651 1.00 0.00 ? ? ? ? ? 151 SER A HG 8 ATOM 18394 N N . GLY A 1 152 ? -0.302 17.691 -12.850 1.00 0.00 ? ? ? ? ? 152 GLY A N 8 ATOM 18395 C CA . GLY A 1 152 ? 0.193 19.002 -12.464 1.00 0.00 ? ? ? ? ? 152 GLY A CA 8 ATOM 18396 C C . GLY A 1 152 ? -0.735 19.658 -11.440 1.00 0.00 ? ? ? ? ? 152 GLY A C 8 ATOM 18397 O O . GLY A 1 152 ? -1.846 19.184 -11.210 1.00 0.00 ? ? ? ? ? 152 GLY A O 8 ATOM 18398 H H . GLY A 1 152 ? -1.283 17.553 -12.715 1.00 0.00 ? ? ? ? ? 152 GLY A H 8 ATOM 18399 H HA2 . GLY A 1 152 ? 1.195 18.907 -12.045 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 8 ATOM 18400 H HA3 . GLY A 1 152 ? 0.275 19.637 -13.346 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 8 ATOM 18401 N N . GLY A 1 1 ? -14.899 26.652 -11.396 1.00 0.00 ? ? ? ? ? 1 GLY A N 9 ATOM 18402 C CA . GLY A 1 1 ? -14.248 25.617 -10.610 1.00 0.00 ? ? ? ? ? 1 GLY A CA 9 ATOM 18403 C C . GLY A 1 1 ? -14.233 24.286 -11.363 1.00 0.00 ? ? ? ? ? 1 GLY A C 9 ATOM 18404 O O . GLY A 1 1 ? -15.029 24.076 -12.277 1.00 0.00 ? ? ? ? ? 1 GLY A O 9 ATOM 18405 H 1H . GLY A 1 1 ? -15.290 26.342 -12.262 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 9 ATOM 18406 H HA2 . GLY A 1 1 ? -13.227 25.920 -10.379 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 9 ATOM 18407 H HA3 . GLY A 1 1 ? -14.768 25.496 -9.660 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 9 ATOM 18408 N N . SER A 1 2 ? -13.318 23.420 -10.951 1.00 0.00 ? ? ? ? ? 2 SER A N 9 ATOM 18409 C CA . SER A 1 2 ? -13.189 22.114 -11.575 1.00 0.00 ? ? ? ? ? 2 SER A CA 9 ATOM 18410 C C . SER A 1 2 ? -12.462 21.153 -10.632 1.00 0.00 ? ? ? ? ? 2 SER A C 9 ATOM 18411 O O . SER A 1 2 ? -11.252 20.963 -10.747 1.00 0.00 ? ? ? ? ? 2 SER A O 9 ATOM 18412 C CB . SER A 1 2 ? -12.447 22.212 -12.909 1.00 0.00 ? ? ? ? ? 2 SER A CB 9 ATOM 18413 O OG . SER A 1 2 ? -13.229 21.720 -13.993 1.00 0.00 ? ? ? ? ? 2 SER A OG 9 ATOM 18414 H H . SER A 1 2 ? -12.674 23.598 -10.207 1.00 0.00 ? ? ? ? ? 2 SER A H 9 ATOM 18415 H HA . SER A 1 2 ? -14.210 21.776 -11.752 1.00 0.00 ? ? ? ? ? 2 SER A HA 9 ATOM 18416 H HB2 . SER A 1 2 ? -12.178 23.251 -13.099 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 9 ATOM 18417 H HB3 . SER A 1 2 ? -11.516 21.648 -12.848 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 9 ATOM 18418 H HG . SER A 1 2 ? -13.920 21.081 -13.654 1.00 0.00 ? ? ? ? ? 2 SER A HG 9 ATOM 18419 N N . SER A 1 3 ? -13.230 20.573 -9.722 1.00 0.00 ? ? ? ? ? 3 SER A N 9 ATOM 18420 C CA . SER A 1 3 ? -12.674 19.637 -8.760 1.00 0.00 ? ? ? ? ? 3 SER A CA 9 ATOM 18421 C C . SER A 1 3 ? -12.915 18.201 -9.228 1.00 0.00 ? ? ? ? ? 3 SER A C 9 ATOM 18422 O O . SER A 1 3 ? -14.036 17.699 -9.153 1.00 0.00 ? ? ? ? ? 3 SER A O 9 ATOM 18423 C CB . SER A 1 3 ? -13.278 19.851 -7.370 1.00 0.00 ? ? ? ? ? 3 SER A CB 9 ATOM 18424 O OG . SER A 1 3 ? -14.583 19.289 -7.264 1.00 0.00 ? ? ? ? ? 3 SER A OG 9 ATOM 18425 H H . SER A 1 3 ? -14.213 20.734 -9.635 1.00 0.00 ? ? ? ? ? 3 SER A H 9 ATOM 18426 H HA . SER A 1 3 ? -11.607 19.855 -8.728 1.00 0.00 ? ? ? ? ? 3 SER A HA 9 ATOM 18427 H HB2 . SER A 1 3 ? -12.628 19.402 -6.619 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 9 ATOM 18428 H HB3 . SER A 1 3 ? -13.324 20.918 -7.155 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 9 ATOM 18429 H HG . SER A 1 3 ? -14.968 19.486 -6.362 1.00 0.00 ? ? ? ? ? 3 SER A HG 9 ATOM 18430 N N . GLY A 1 4 ? -11.845 17.579 -9.701 1.00 0.00 ? ? ? ? ? 4 GLY A N 9 ATOM 18431 C CA . GLY A 1 4 ? -11.926 16.210 -10.182 1.00 0.00 ? ? ? ? ? 4 GLY A CA 9 ATOM 18432 C C . GLY A 1 4 ? -11.595 16.132 -11.673 1.00 0.00 ? ? ? ? ? 4 GLY A C 9 ATOM 18433 O O . GLY A 1 4 ? -11.109 17.100 -12.257 1.00 0.00 ? ? ? ? ? 4 GLY A O 9 ATOM 18434 H H . GLY A 1 4 ? -10.937 17.994 -9.759 1.00 0.00 ? ? ? ? ? 4 GLY A H 9 ATOM 18435 H HA2 . GLY A 1 4 ? -11.236 15.582 -9.619 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 9 ATOM 18436 H HA3 . GLY A 1 4 ? -12.929 15.819 -10.007 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 9 ATOM 18437 N N . SER A 1 5 ? -11.871 14.970 -12.248 1.00 0.00 ? ? ? ? ? 5 SER A N 9 ATOM 18438 C CA . SER A 1 5 ? -11.608 14.753 -13.661 1.00 0.00 ? ? ? ? ? 5 SER A CA 9 ATOM 18439 C C . SER A 1 5 ? -12.144 13.386 -14.089 1.00 0.00 ? ? ? ? ? 5 SER A C 9 ATOM 18440 O O . SER A 1 5 ? -11.971 12.397 -13.378 1.00 0.00 ? ? ? ? ? 5 SER A O 9 ATOM 18441 C CB . SER A 1 5 ? -10.112 14.856 -13.965 1.00 0.00 ? ? ? ? ? 5 SER A CB 9 ATOM 18442 O OG . SER A 1 5 ? -9.369 13.806 -13.350 1.00 0.00 ? ? ? ? ? 5 SER A OG 9 ATOM 18443 H H . SER A 1 5 ? -12.265 14.188 -11.767 1.00 0.00 ? ? ? ? ? 5 SER A H 9 ATOM 18444 H HA . SER A 1 5 ? -12.139 15.552 -14.179 1.00 0.00 ? ? ? ? ? 5 SER A HA 9 ATOM 18445 H HB2 . SER A 1 5 ? -9.958 14.824 -15.043 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 9 ATOM 18446 H HB3 . SER A 1 5 ? -9.736 15.818 -13.617 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 9 ATOM 18447 H HG . SER A 1 5 ? -9.601 12.930 -13.772 1.00 0.00 ? ? ? ? ? 5 SER A HG 9 ATOM 18448 N N . SER A 1 6 ? -12.784 13.374 -15.248 1.00 0.00 ? ? ? ? ? 6 SER A N 9 ATOM 18449 C CA . SER A 1 6 ? -13.347 12.144 -15.779 1.00 0.00 ? ? ? ? ? 6 SER A CA 9 ATOM 18450 C C . SER A 1 6 ? -12.236 11.120 -16.018 1.00 0.00 ? ? ? ? ? 6 SER A C 9 ATOM 18451 O O . SER A 1 6 ? -11.076 11.488 -16.202 1.00 0.00 ? ? ? ? ? 6 SER A O 9 ATOM 18452 C CB . SER A 1 6 ? -14.115 12.404 -17.077 1.00 0.00 ? ? ? ? ? 6 SER A CB 9 ATOM 18453 O OG . SER A 1 6 ? -15.488 12.035 -16.968 1.00 0.00 ? ? ? ? ? 6 SER A OG 9 ATOM 18454 H H . SER A 1 6 ? -12.921 14.182 -15.820 1.00 0.00 ? ? ? ? ? 6 SER A H 9 ATOM 18455 H HA . SER A 1 6 ? -14.037 11.788 -15.014 1.00 0.00 ? ? ? ? ? 6 SER A HA 9 ATOM 18456 H HB2 . SER A 1 6 ? -14.044 13.461 -17.334 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 9 ATOM 18457 H HB3 . SER A 1 6 ? -13.653 11.846 -17.890 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 9 ATOM 18458 H HG . SER A 1 6 ? -15.672 11.233 -17.535 1.00 0.00 ? ? ? ? ? 6 SER A HG 9 ATOM 18459 N N . GLY A 1 7 ? -12.628 9.854 -16.006 1.00 0.00 ? ? ? ? ? 7 GLY A N 9 ATOM 18460 C CA . GLY A 1 7 ? -11.679 8.774 -16.219 1.00 0.00 ? ? ? ? ? 7 GLY A CA 9 ATOM 18461 C C . GLY A 1 7 ? -10.656 8.712 -15.083 1.00 0.00 ? ? ? ? ? 7 GLY A C 9 ATOM 18462 O O . GLY A 1 7 ? -9.503 9.103 -15.260 1.00 0.00 ? ? ? ? ? 7 GLY A O 9 ATOM 18463 H H . GLY A 1 7 ? -13.573 9.563 -15.856 1.00 0.00 ? ? ? ? ? 7 GLY A H 9 ATOM 18464 H HA2 . GLY A 1 7 ? -12.212 7.826 -16.286 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 9 ATOM 18465 H HA3 . GLY A 1 7 ? -11.165 8.919 -17.169 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 9 ATOM 18466 N N . LYS A 1 8 ? -11.115 8.218 -13.943 1.00 0.00 ? ? ? ? ? 8 LYS A N 9 ATOM 18467 C CA . LYS A 1 8 ? -10.254 8.100 -12.778 1.00 0.00 ? ? ? ? ? 8 LYS A CA 9 ATOM 18468 C C . LYS A 1 8 ? -8.905 7.517 -13.204 1.00 0.00 ? ? ? ? ? 8 LYS A C 9 ATOM 18469 O O . LYS A 1 8 ? -8.833 6.735 -14.151 1.00 0.00 ? ? ? ? ? 8 LYS A O 9 ATOM 18470 C CB . LYS A 1 8 ? -10.950 7.298 -11.677 1.00 0.00 ? ? ? ? ? 8 LYS A CB 9 ATOM 18471 C CG . LYS A 1 8 ? -10.315 7.575 -10.312 1.00 0.00 ? ? ? ? ? 8 LYS A CG 9 ATOM 18472 C CD . LYS A 1 8 ? -11.205 8.492 -9.470 1.00 0.00 ? ? ? ? ? 8 LYS A CD 9 ATOM 18473 C CE . LYS A 1 8 ? -10.520 9.836 -9.215 1.00 0.00 ? ? ? ? ? 8 LYS A CE 9 ATOM 18474 N NZ . LYS A 1 8 ? -9.642 9.754 -8.027 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 9 ATOM 18475 H H . LYS A 1 8 ? -12.054 7.903 -13.807 1.00 0.00 ? ? ? ? ? 8 LYS A H 9 ATOM 18476 H HA . LYS A 1 8 ? -10.089 9.105 -12.390 1.00 0.00 ? ? ? ? ? 8 LYS A HA 9 ATOM 18477 H HB2 . LYS A 1 8 ? -12.009 7.554 -11.648 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 9 ATOM 18478 H HB3 . LYS A 1 8 ? -10.886 6.233 -11.902 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 9 ATOM 18479 H HG2 . LYS A 1 8 ? -10.153 6.635 -9.785 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 9 ATOM 18480 H HG3 . LYS A 1 8 ? -9.337 8.037 -10.449 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 9 ATOM 18481 H HD2 . LYS A 1 8 ? -12.154 8.654 -9.982 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 9 ATOM 18482 H HD3 . LYS A 1 8 ? -11.433 8.010 -8.520 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 9 ATOM 18483 H HE2 . LYS A 1 8 ? -9.935 10.125 -10.088 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 9 ATOM 18484 H HE3 . LYS A 1 8 ? -11.272 10.611 -9.065 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 9 ATOM 18485 H HZ1 . LYS A 1 8 ? -9.756 8.861 -7.590 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 9 ATOM 18486 H HZ2 . LYS A 1 8 ? -8.689 9.868 -8.308 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 9 ATOM 18487 H HZ3 . LYS A 1 8 ? -9.887 10.476 -7.380 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 9 ATOM 18488 N N . LYS A 1 9 ? -7.868 7.921 -12.484 1.00 0.00 ? ? ? ? ? 9 LYS A N 9 ATOM 18489 C CA . LYS A 1 9 ? -6.525 7.448 -12.775 1.00 0.00 ? ? ? ? ? 9 LYS A CA 9 ATOM 18490 C C . LYS A 1 9 ? -6.558 5.935 -12.995 1.00 0.00 ? ? ? ? ? 9 LYS A C 9 ATOM 18491 O O . LYS A 1 9 ? -7.471 5.256 -12.528 1.00 0.00 ? ? ? ? ? 9 LYS A O 9 ATOM 18492 C CB . LYS A 1 9 ? -5.553 7.890 -11.680 1.00 0.00 ? ? ? ? ? 9 LYS A CB 9 ATOM 18493 C CG . LYS A 1 9 ? -5.289 9.395 -11.755 1.00 0.00 ? ? ? ? ? 9 LYS A CG 9 ATOM 18494 C CD . LYS A 1 9 ? -5.250 10.016 -10.357 1.00 0.00 ? ? ? ? ? 9 LYS A CD 9 ATOM 18495 C CE . LYS A 1 9 ? -5.799 11.444 -10.376 1.00 0.00 ? ? ? ? ? 9 LYS A CE 9 ATOM 18496 N NZ . LYS A 1 9 ? -4.889 12.339 -11.124 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 9 ATOM 18497 H H . LYS A 1 9 ? -7.935 8.557 -11.715 1.00 0.00 ? ? ? ? ? 9 LYS A H 9 ATOM 18498 H HA . LYS A 1 9 ? -6.205 7.925 -13.702 1.00 0.00 ? ? ? ? ? 9 LYS A HA 9 ATOM 18499 H HB2 . LYS A 1 9 ? -5.961 7.637 -10.702 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 9 ATOM 18500 H HB3 . LYS A 1 9 ? -4.613 7.347 -11.782 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 9 ATOM 18501 H HG2 . LYS A 1 9 ? -4.342 9.577 -12.264 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 9 ATOM 18502 H HG3 . LYS A 1 9 ? -6.067 9.875 -12.348 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 9 ATOM 18503 H HD2 . LYS A 1 9 ? -5.835 9.406 -9.669 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 9 ATOM 18504 H HD3 . LYS A 1 9 ? -4.225 10.021 -9.986 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 9 ATOM 18505 H HE2 . LYS A 1 9 ? -6.788 11.453 -10.835 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 9 ATOM 18506 H HE3 . LYS A 1 9 ? -5.918 11.807 -9.355 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 9 ATOM 18507 H HZ1 . LYS A 1 9 ? -4.781 13.198 -10.623 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 9 ATOM 18508 H HZ2 . LYS A 1 9 ? -3.998 11.899 -11.227 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 9 ATOM 18509 H HZ3 . LYS A 1 9 ? -5.275 12.527 -12.028 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 9 ATOM 18510 N N . PRO A 1 10 ? -5.524 5.437 -13.725 1.00 0.00 ? ? ? ? ? 10 PRO A N 9 ATOM 18511 C CA . PRO A 1 10 ? -5.426 4.016 -14.012 1.00 0.00 ? ? ? ? ? 10 PRO A CA 9 ATOM 18512 C C . PRO A 1 10 ? -4.973 3.237 -12.776 1.00 0.00 ? ? ? ? ? 10 PRO A C 9 ATOM 18513 O O . PRO A 1 10 ? -4.510 3.827 -11.801 1.00 0.00 ? ? ? ? ? 10 PRO A O 9 ATOM 18514 C CB . PRO A 1 10 ? -4.446 3.916 -15.170 1.00 0.00 ? ? ? ? ? 10 PRO A CB 9 ATOM 18515 C CG . PRO A 1 10 ? -3.680 5.229 -15.183 1.00 0.00 ? ? ? ? ? 10 PRO A CG 9 ATOM 18516 C CD . PRO A 1 10 ? -4.425 6.211 -14.294 1.00 0.00 ? ? ? ? ? 10 PRO A CD 9 ATOM 18517 H HA . PRO A 1 10 ? -6.324 3.648 -14.253 1.00 0.00 ? ? ? ? ? 10 PRO A HA 9 ATOM 18518 H HB2 . PRO A 1 10 ? -3.770 3.071 -15.037 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 9 ATOM 18519 H HB3 . PRO A 1 10 ? -4.970 3.759 -16.112 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 9 ATOM 18520 H HG2 . PRO A 1 10 ? -2.663 5.081 -14.820 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 9 ATOM 18521 H HG3 . PRO A 1 10 ? -3.603 5.615 -16.199 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 9 ATOM 18522 H HD2 . PRO A 1 10 ? -3.776 6.611 -13.515 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 9 ATOM 18523 H HD3 . PRO A 1 10 ? -4.795 7.062 -14.867 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 9 ATOM 18524 N N . LEU A 1 11 ? -5.123 1.923 -12.856 1.00 0.00 ? ? ? ? ? 11 LEU A N 9 ATOM 18525 C CA . LEU A 1 11 ? -4.735 1.057 -11.756 1.00 0.00 ? ? ? ? ? 11 LEU A CA 9 ATOM 18526 C C . LEU A 1 11 ? -3.374 0.428 -12.063 1.00 0.00 ? ? ? ? ? 11 LEU A C 9 ATOM 18527 O O . LEU A 1 11 ? -3.268 -0.435 -12.933 1.00 0.00 ? ? ? ? ? 11 LEU A O 9 ATOM 18528 C CB . LEU A 1 11 ? -5.834 0.033 -11.467 1.00 0.00 ? ? ? ? ? 11 LEU A CB 9 ATOM 18529 C CG . LEU A 1 11 ? -6.772 0.366 -10.304 1.00 0.00 ? ? ? ? ? 11 LEU A CG 9 ATOM 18530 C CD1 . LEU A 1 11 ? -7.861 1.348 -10.742 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 9 ATOM 18531 C CD2 . LEU A 1 11 ? -7.360 -0.906 -9.692 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 9 ATOM 18532 H H . LEU A 1 11 ? -5.500 1.451 -13.653 1.00 0.00 ? ? ? ? ? 11 LEU A H 9 ATOM 18533 H HA . LEU A 1 11 ? -4.634 1.681 -10.868 1.00 0.00 ? ? ? ? ? 11 LEU A HA 9 ATOM 18534 H HB2 . LEU A 1 11 ? -6.435 -0.090 -12.368 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 9 ATOM 18535 H HB3 . LEU A 1 11 ? -5.364 -0.929 -11.264 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 9 ATOM 18536 H HG . LEU A 1 11 ? -6.189 0.859 -9.526 1.00 0.00 ? ? ? ? ? 11 LEU A HG 9 ATOM 18537 H HD11 . LEU A 1 11 ? -8.604 1.443 -9.951 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 9 ATOM 18538 H HD12 . LEU A 1 11 ? -7.414 2.322 -10.939 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 9 ATOM 18539 H HD13 . LEU A 1 11 ? -8.340 0.978 -11.649 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 9 ATOM 18540 H HD21 . LEU A 1 11 ? -7.519 -1.647 -10.476 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 9 ATOM 18541 H HD22 . LEU A 1 11 ? -6.668 -1.306 -8.950 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 9 ATOM 18542 H HD23 . LEU A 1 11 ? -8.311 -0.673 -9.213 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 9 ATOM 18543 N N . SER A 1 12 ? -2.368 0.884 -11.331 1.00 0.00 ? ? ? ? ? 12 SER A N 9 ATOM 18544 C CA . SER A 1 12 ? -1.019 0.376 -11.514 1.00 0.00 ? ? ? ? ? 12 SER A CA 9 ATOM 18545 C C . SER A 1 12 ? -0.570 -0.381 -10.263 1.00 0.00 ? ? ? ? ? 12 SER A C 9 ATOM 18546 O O . SER A 1 12 ? -0.669 0.137 -9.151 1.00 0.00 ? ? ? ? ? 12 SER A O 9 ATOM 18547 C CB . SER A 1 12 ? -0.042 1.511 -11.828 1.00 0.00 ? ? ? ? ? 12 SER A CB 9 ATOM 18548 O OG . SER A 1 12 ? -0.645 2.531 -12.619 1.00 0.00 ? ? ? ? ? 12 SER A OG 9 ATOM 18549 H H . SER A 1 12 ? -2.464 1.586 -10.625 1.00 0.00 ? ? ? ? ? 12 SER A H 9 ATOM 18550 H HA . SER A 1 12 ? -1.078 -0.298 -12.369 1.00 0.00 ? ? ? ? ? 12 SER A HA 9 ATOM 18551 H HB2 . SER A 1 12 ? 0.323 1.943 -10.896 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 9 ATOM 18552 H HB3 . SER A 1 12 ? 0.824 1.109 -12.353 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 9 ATOM 18553 H HG . SER A 1 12 ? -0.301 3.428 -12.340 1.00 0.00 ? ? ? ? ? 12 SER A HG 9 ATOM 18554 N N . VAL A 1 13 ? -0.087 -1.594 -10.485 1.00 0.00 ? ? ? ? ? 13 VAL A N 9 ATOM 18555 C CA . VAL A 1 13 ? 0.377 -2.427 -9.389 1.00 0.00 ? ? ? ? ? 13 VAL A CA 9 ATOM 18556 C C . VAL A 1 13 ? 1.821 -2.857 -9.657 1.00 0.00 ? ? ? ? ? 13 VAL A C 9 ATOM 18557 O O . VAL A 1 13 ? 2.171 -3.200 -10.785 1.00 0.00 ? ? ? ? ? 13 VAL A O 9 ATOM 18558 C CB . VAL A 1 13 ? -0.572 -3.611 -9.193 1.00 0.00 ? ? ? ? ? 13 VAL A CB 9 ATOM 18559 C CG1 . VAL A 1 13 ? -1.950 -3.313 -9.788 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 9 ATOM 18560 C CG2 . VAL A 1 13 ? 0.017 -4.891 -9.788 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 9 ATOM 18561 H H . VAL A 1 13 ? -0.010 -2.008 -11.392 1.00 0.00 ? ? ? ? ? 13 VAL A H 9 ATOM 18562 H HA . VAL A 1 13 ? 0.354 -1.822 -8.483 1.00 0.00 ? ? ? ? ? 13 VAL A HA 9 ATOM 18563 H HB . VAL A 1 13 ? -0.697 -3.766 -8.121 1.00 0.00 ? ? ? ? ? 13 VAL A HB 9 ATOM 18564 H HG11 . VAL A 1 13 ? -1.897 -3.376 -10.875 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 9 ATOM 18565 H HG12 . VAL A 1 13 ? -2.671 -4.040 -9.416 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 9 ATOM 18566 H HG13 . VAL A 1 13 ? -2.262 -2.310 -9.497 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 9 ATOM 18567 H HG21 . VAL A 1 13 ? 0.553 -4.651 -10.707 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 9 ATOM 18568 H HG22 . VAL A 1 13 ? 0.706 -5.341 -9.073 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 9 ATOM 18569 H HG23 . VAL A 1 13 ? -0.787 -5.593 -10.009 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 9 ATOM 18570 N N . PHE A 1 14 ? 2.620 -2.824 -8.601 1.00 0.00 ? ? ? ? ? 14 PHE A N 9 ATOM 18571 C CA . PHE A 1 14 ? 4.018 -3.206 -8.708 1.00 0.00 ? ? ? ? ? 14 PHE A CA 9 ATOM 18572 C C . PHE A 1 14 ? 4.165 -4.725 -8.811 1.00 0.00 ? ? ? ? ? 14 PHE A C 9 ATOM 18573 O O . PHE A 1 14 ? 4.176 -5.422 -7.797 1.00 0.00 ? ? ? ? ? 14 PHE A O 9 ATOM 18574 C CB . PHE A 1 14 ? 4.712 -2.724 -7.432 1.00 0.00 ? ? ? ? ? 14 PHE A CB 9 ATOM 18575 C CG . PHE A 1 14 ? 6.043 -3.423 -7.146 1.00 0.00 ? ? ? ? ? 14 PHE A CG 9 ATOM 18576 C CD1 . PHE A 1 14 ? 6.302 -3.908 -5.902 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 9 ATOM 18577 C CD2 . PHE A 1 14 ? 6.966 -3.559 -8.135 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 9 ATOM 18578 C CE1 . PHE A 1 14 ? 7.537 -4.556 -5.636 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 9 ATOM 18579 C CE2 . PHE A 1 14 ? 8.201 -4.208 -7.869 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 9 ATOM 18580 C CZ . PHE A 1 14 ? 8.460 -4.693 -6.625 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 9 ATOM 18581 H H . PHE A 1 14 ? 2.328 -2.544 -7.687 1.00 0.00 ? ? ? ? ? 14 PHE A H 9 ATOM 18582 H HA . PHE A 1 14 ? 4.412 -2.742 -9.612 1.00 0.00 ? ? ? ? ? 14 PHE A HA 9 ATOM 18583 H HB2 . PHE A 1 14 ? 4.887 -1.650 -7.509 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 9 ATOM 18584 H HB3 . PHE A 1 14 ? 4.043 -2.878 -6.586 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 9 ATOM 18585 H HD1 . PHE A 1 14 ? 5.562 -3.798 -5.109 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 9 ATOM 18586 H HD2 . PHE A 1 14 ? 6.758 -3.171 -9.132 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 9 ATOM 18587 H HE1 . PHE A 1 14 ? 7.745 -4.945 -4.639 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 9 ATOM 18588 H HE2 . PHE A 1 14 ? 8.941 -4.318 -8.662 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 9 ATOM 18589 H HZ . PHE A 1 14 ? 9.408 -5.191 -6.421 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 9 ATOM 18590 N N . LYS A 1 15 ? 4.274 -5.195 -10.045 1.00 0.00 ? ? ? ? ? 15 LYS A N 9 ATOM 18591 C CA . LYS A 1 15 ? 4.420 -6.619 -10.294 1.00 0.00 ? ? ? ? ? 15 LYS A CA 9 ATOM 18592 C C . LYS A 1 15 ? 5.574 -7.164 -9.450 1.00 0.00 ? ? ? ? ? 15 LYS A C 9 ATOM 18593 O O . LYS A 1 15 ? 6.737 -7.047 -9.833 1.00 0.00 ? ? ? ? ? 15 LYS A O 9 ATOM 18594 C CB . LYS A 1 15 ? 4.574 -6.888 -11.792 1.00 0.00 ? ? ? ? ? 15 LYS A CB 9 ATOM 18595 C CG . LYS A 1 15 ? 3.233 -7.272 -12.421 1.00 0.00 ? ? ? ? ? 15 LYS A CG 9 ATOM 18596 C CD . LYS A 1 15 ? 2.258 -6.093 -12.396 1.00 0.00 ? ? ? ? ? 15 LYS A CD 9 ATOM 18597 C CE . LYS A 1 15 ? 0.815 -6.578 -12.242 1.00 0.00 ? ? ? ? ? 15 LYS A CE 9 ATOM 18598 N NZ . LYS A 1 15 ? 0.499 -7.599 -13.266 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 9 ATOM 18599 H H . LYS A 1 15 ? 4.265 -4.621 -10.864 1.00 0.00 ? ? ? ? ? 15 LYS A H 9 ATOM 18600 H HA . LYS A 1 15 ? 3.498 -7.103 -9.973 1.00 0.00 ? ? ? ? ? 15 LYS A HA 9 ATOM 18601 H HB2 . LYS A 1 15 ? 4.970 -6.001 -12.287 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 9 ATOM 18602 H HB3 . LYS A 1 15 ? 5.296 -7.689 -11.950 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 9 ATOM 18603 H HG2 . LYS A 1 15 ? 3.389 -7.597 -13.449 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 9 ATOM 18604 H HG3 . LYS A 1 15 ? 2.803 -8.116 -11.881 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 9 ATOM 18605 H HD2 . LYS A 1 15 ? 2.510 -5.425 -11.572 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 9 ATOM 18606 H HD3 . LYS A 1 15 ? 2.355 -5.516 -13.315 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 9 ATOM 18607 H HE2 . LYS A 1 15 ? 0.670 -6.997 -11.246 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 9 ATOM 18608 H HE3 . LYS A 1 15 ? 0.130 -5.736 -12.336 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 9 ATOM 18609 H HZ1 . LYS A 1 15 ? 1.175 -7.553 -14.002 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 9 ATOM 18610 H HZ2 . LYS A 1 15 ? 0.522 -8.508 -12.849 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 9 ATOM 18611 H HZ3 . LYS A 1 15 ? -0.413 -7.426 -13.639 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 9 ATOM 18612 N N . GLY A 1 16 ? 5.212 -7.748 -8.317 1.00 0.00 ? ? ? ? ? 16 GLY A N 9 ATOM 18613 C CA . GLY A 1 16 ? 6.202 -8.312 -7.416 1.00 0.00 ? ? ? ? ? 16 GLY A CA 9 ATOM 18614 C C . GLY A 1 16 ? 6.511 -9.766 -7.781 1.00 0.00 ? ? ? ? ? 16 GLY A C 9 ATOM 18615 O O . GLY A 1 16 ? 5.703 -10.433 -8.425 1.00 0.00 ? ? ? ? ? 16 GLY A O 9 ATOM 18616 H H . GLY A 1 16 ? 4.263 -7.840 -8.014 1.00 0.00 ? ? ? ? ? 16 GLY A H 9 ATOM 18617 H HA2 . GLY A 1 16 ? 7.116 -7.720 -7.459 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 9 ATOM 18618 H HA3 . GLY A 1 16 ? 5.837 -8.261 -6.390 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 9 ATOM 18619 N N . PRO A 1 17 ? 7.714 -10.225 -7.342 1.00 0.00 ? ? ? ? ? 17 PRO A N 9 ATOM 18620 C CA . PRO A 1 17 ? 8.139 -11.587 -7.615 1.00 0.00 ? ? ? ? ? 17 PRO A CA 9 ATOM 18621 C C . PRO A 1 17 ? 7.395 -12.584 -6.725 1.00 0.00 ? ? ? ? ? 17 PRO A C 9 ATOM 18622 O O . PRO A 1 17 ? 7.368 -13.779 -7.012 1.00 0.00 ? ? ? ? ? 17 PRO A O 9 ATOM 18623 C CB . PRO A 1 17 ? 9.641 -11.585 -7.378 1.00 0.00 ? ? ? ? ? 17 PRO A CB 9 ATOM 18624 C CG . PRO A 1 17 ? 9.928 -10.352 -6.536 1.00 0.00 ? ? ? ? ? 17 PRO A CG 9 ATOM 18625 C CD . PRO A 1 17 ? 8.696 -9.463 -6.577 1.00 0.00 ? ? ? ? ? 17 PRO A CD 9 ATOM 18626 H HA . PRO A 1 17 ? 7.913 -11.839 -8.556 1.00 0.00 ? ? ? ? ? 17 PRO A HA 9 ATOM 18627 H HB2 . PRO A 1 17 ? 9.956 -12.492 -6.862 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 9 ATOM 18628 H HB3 . PRO A 1 17 ? 10.185 -11.549 -8.322 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 9 ATOM 18629 H HG2 . PRO A 1 17 ? 10.160 -10.636 -5.510 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 9 ATOM 18630 H HG3 . PRO A 1 17 ? 10.796 -9.819 -6.924 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 9 ATOM 18631 H HD2 . PRO A 1 17 ? 8.333 -9.244 -5.573 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 9 ATOM 18632 H HD3 . PRO A 1 17 ? 8.913 -8.507 -7.052 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 9 ATOM 18633 N N . LEU A 1 18 ? 6.808 -12.054 -5.661 1.00 0.00 ? ? ? ? ? 18 LEU A N 9 ATOM 18634 C CA . LEU A 1 18 ? 6.065 -12.882 -4.727 1.00 0.00 ? ? ? ? ? 18 LEU A CA 9 ATOM 18635 C C . LEU A 1 18 ? 4.672 -12.284 -4.518 1.00 0.00 ? ? ? ? ? 18 LEU A C 9 ATOM 18636 O O . LEU A 1 18 ? 3.689 -12.785 -5.062 1.00 0.00 ? ? ? ? ? 18 LEU A O 9 ATOM 18637 C CB . LEU A 1 18 ? 6.855 -13.069 -3.430 1.00 0.00 ? ? ? ? ? 18 LEU A CB 9 ATOM 18638 C CG . LEU A 1 18 ? 8.372 -12.905 -3.540 1.00 0.00 ? ? ? ? ? 18 LEU A CG 9 ATOM 18639 C CD1 . LEU A 1 18 ? 8.989 -12.578 -2.179 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 9 ATOM 18640 C CD2 . LEU A 1 18 ? 9.012 -14.141 -4.177 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 9 ATOM 18641 H H . LEU A 1 18 ? 6.834 -11.081 -5.435 1.00 0.00 ? ? ? ? ? 18 LEU A H 9 ATOM 18642 H HA . LEU A 1 18 ? 5.953 -13.867 -5.180 1.00 0.00 ? ? ? ? ? 18 LEU A HA 9 ATOM 18643 H HB2 . LEU A 1 18 ? 6.485 -12.353 -2.696 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 9 ATOM 18644 H HB3 . LEU A 1 18 ? 6.644 -14.064 -3.039 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 9 ATOM 18645 H HG . LEU A 1 18 ? 8.578 -12.061 -4.198 1.00 0.00 ? ? ? ? ? 18 LEU A HG 9 ATOM 18646 H HD11 . LEU A 1 18 ? 8.625 -11.609 -1.838 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 9 ATOM 18647 H HD12 . LEU A 1 18 ? 8.706 -13.346 -1.458 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 9 ATOM 18648 H HD13 . LEU A 1 18 ? 10.075 -12.547 -2.269 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 9 ATOM 18649 H HD21 . LEU A 1 18 ? 9.006 -14.963 -3.461 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 9 ATOM 18650 H HD22 . LEU A 1 18 ? 8.446 -14.427 -5.064 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 9 ATOM 18651 H HD23 . LEU A 1 18 ? 10.040 -13.913 -4.460 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 9 ATOM 18652 N N . LEU A 1 19 ? 4.632 -11.221 -3.728 1.00 0.00 ? ? ? ? ? 19 LEU A N 9 ATOM 18653 C CA . LEU A 1 19 ? 3.377 -10.549 -3.440 1.00 0.00 ? ? ? ? ? 19 LEU A CA 9 ATOM 18654 C C . LEU A 1 19 ? 3.284 -9.271 -4.276 1.00 0.00 ? ? ? ? ? 19 LEU A C 9 ATOM 18655 O O . LEU A 1 19 ? 4.196 -8.447 -4.259 1.00 0.00 ? ? ? ? ? 19 LEU A O 9 ATOM 18656 C CB . LEU A 1 19 ? 3.228 -10.312 -1.935 1.00 0.00 ? ? ? ? ? 19 LEU A CB 9 ATOM 18657 C CG . LEU A 1 19 ? 1.811 -10.442 -1.373 1.00 0.00 ? ? ? ? ? 19 LEU A CG 9 ATOM 18658 C CD1 . LEU A 1 19 ? 0.779 -9.882 -2.353 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 9 ATOM 18659 C CD2 . LEU A 1 19 ? 1.506 -11.890 -0.984 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 9 ATOM 18660 H H . LEU A 1 19 ? 5.437 -10.820 -3.289 1.00 0.00 ? ? ? ? ? 19 LEU A H 9 ATOM 18661 H HA . LEU A 1 19 ? 2.571 -11.219 -3.741 1.00 0.00 ? ? ? ? ? 19 LEU A HA 9 ATOM 18662 H HB2 . LEU A 1 19 ? 3.872 -11.018 -1.411 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 9 ATOM 18663 H HB3 . LEU A 1 19 ? 3.599 -9.313 -1.707 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 9 ATOM 18664 H HG . LEU A 1 19 ? 1.749 -9.844 -0.463 1.00 0.00 ? ? ? ? ? 19 LEU A HG 9 ATOM 18665 H HD11 . LEU A 1 19 ? -0.215 -9.950 -1.911 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 9 ATOM 18666 H HD12 . LEU A 1 19 ? 1.010 -8.838 -2.567 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 9 ATOM 18667 H HD13 . LEU A 1 19 ? 0.806 -10.458 -3.278 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 9 ATOM 18668 H HD21 . LEU A 1 19 ? 0.513 -12.160 -1.341 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 9 ATOM 18669 H HD22 . LEU A 1 19 ? 2.247 -12.551 -1.434 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 9 ATOM 18670 H HD23 . LEU A 1 19 ? 1.542 -11.990 0.101 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 9 ATOM 18671 N N . HIS A 1 20 ? 2.173 -9.147 -4.987 1.00 0.00 ? ? ? ? ? 20 HIS A N 9 ATOM 18672 C CA . HIS A 1 20 ? 1.949 -7.983 -5.828 1.00 0.00 ? ? ? ? ? 20 HIS A CA 9 ATOM 18673 C C . HIS A 1 20 ? 1.478 -6.810 -4.966 1.00 0.00 ? ? ? ? ? 20 HIS A C 9 ATOM 18674 O O . HIS A 1 20 ? 0.509 -6.934 -4.219 1.00 0.00 ? ? ? ? ? 20 HIS A O 9 ATOM 18675 C CB . HIS A 1 20 ? 0.977 -8.312 -6.963 1.00 0.00 ? ? ? ? ? 20 HIS A CB 9 ATOM 18676 C CG . HIS A 1 20 ? 1.634 -8.926 -8.175 1.00 0.00 ? ? ? ? ? 20 HIS A CG 9 ATOM 18677 N ND1 . HIS A 1 20 ? 1.063 -8.893 -9.436 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 9 ATOM 18678 C CD2 . HIS A 1 20 ? 2.820 -9.588 -8.308 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 9 ATOM 18679 C CE1 . HIS A 1 20 ? 1.876 -9.511 -10.280 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 9 ATOM 18680 N NE2 . HIS A 1 20 ? 2.964 -9.942 -9.579 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 9 ATOM 18681 H H . HIS A 1 20 ? 1.435 -9.822 -4.995 1.00 0.00 ? ? ? ? ? 20 HIS A H 9 ATOM 18682 H HA . HIS A 1 20 ? 2.910 -7.732 -6.276 1.00 0.00 ? ? ? ? ? 20 HIS A HA 9 ATOM 18683 H HB2 . HIS A 1 20 ? 0.216 -8.997 -6.589 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 9 ATOM 18684 H HB3 . HIS A 1 20 ? 0.464 -7.399 -7.264 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 9 ATOM 18685 H HD1 . HIS A 1 20 ? 0.185 -8.474 -9.669 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 9 ATOM 18686 H HD2 . HIS A 1 20 ? 3.528 -9.793 -7.505 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 9 ATOM 18687 H HE1 . HIS A 1 20 ? 1.705 -9.650 -11.347 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 9 ATOM 18688 N N . ILE A 1 21 ? 2.187 -5.699 -5.098 1.00 0.00 ? ? ? ? ? 21 ILE A N 9 ATOM 18689 C CA . ILE A 1 21 ? 1.854 -4.504 -4.341 1.00 0.00 ? ? ? ? ? 21 ILE A CA 9 ATOM 18690 C C . ILE A 1 21 ? 0.974 -3.592 -5.197 1.00 0.00 ? ? ? ? ? 21 ILE A C 9 ATOM 18691 O O . ILE A 1 21 ? 1.233 -3.410 -6.385 1.00 0.00 ? ? ? ? ? 21 ILE A O 9 ATOM 18692 C CB . ILE A 1 21 ? 3.125 -3.826 -3.825 1.00 0.00 ? ? ? ? ? 21 ILE A CB 9 ATOM 18693 C CG1 . ILE A 1 21 ? 4.051 -4.838 -3.148 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 9 ATOM 18694 C CG2 . ILE A 1 21 ? 2.784 -2.654 -2.902 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 9 ATOM 18695 C CD1 . ILE A 1 21 ? 3.845 -4.842 -1.632 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 9 ATOM 18696 H H . ILE A 1 21 ? 2.974 -5.607 -5.708 1.00 0.00 ? ? ? ? ? 21 ILE A H 9 ATOM 18697 H HA . ILE A 1 21 ? 1.281 -4.819 -3.469 1.00 0.00 ? ? ? ? ? 21 ILE A HA 9 ATOM 18698 H HB . ILE A 1 21 ? 3.664 -3.416 -4.679 1.00 0.00 ? ? ? ? ? 21 ILE A HB 9 ATOM 18699 H HG12 . ILE A 1 21 ? 3.860 -5.834 -3.547 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 9 ATOM 18700 H HG13 . ILE A 1 21 ? 5.089 -4.596 -3.377 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 9 ATOM 18701 H HG21 . ILE A 1 21 ? 3.594 -2.508 -2.186 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 9 ATOM 18702 H HG22 . ILE A 1 21 ? 2.657 -1.749 -3.496 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 9 ATOM 18703 H HG23 . ILE A 1 21 ? 1.860 -2.870 -2.366 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 9 ATOM 18704 H HD11 . ILE A 1 21 ? 2.785 -4.720 -1.409 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 9 ATOM 18705 H HD12 . ILE A 1 21 ? 4.196 -5.788 -1.220 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 9 ATOM 18706 H HD13 . ILE A 1 21 ? 4.407 -4.021 -1.187 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 9 ATOM 18707 N N . SER A 1 22 ? -0.049 -3.042 -4.559 1.00 0.00 ? ? ? ? ? 22 SER A N 9 ATOM 18708 C CA . SER A 1 22 ? -0.969 -2.152 -5.247 1.00 0.00 ? ? ? ? ? 22 SER A CA 9 ATOM 18709 C C . SER A 1 22 ? -1.477 -1.077 -4.284 1.00 0.00 ? ? ? ? ? 22 SER A C 9 ATOM 18710 O O . SER A 1 22 ? -1.916 -1.387 -3.178 1.00 0.00 ? ? ? ? ? 22 SER A O 9 ATOM 18711 C CB . SER A 1 22 ? -2.145 -2.930 -5.842 1.00 0.00 ? ? ? ? ? 22 SER A CB 9 ATOM 18712 O OG . SER A 1 22 ? -2.546 -2.406 -7.105 1.00 0.00 ? ? ? ? ? 22 SER A OG 9 ATOM 18713 H H . SER A 1 22 ? -0.253 -3.195 -3.592 1.00 0.00 ? ? ? ? ? 22 SER A H 9 ATOM 18714 H HA . SER A 1 22 ? -0.388 -1.702 -6.051 1.00 0.00 ? ? ? ? ? 22 SER A HA 9 ATOM 18715 H HB2 . SER A 1 22 ? -1.867 -3.977 -5.956 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 9 ATOM 18716 H HB3 . SER A 1 22 ? -2.988 -2.897 -5.152 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 9 ATOM 18717 H HG . SER A 1 22 ? -1.768 -1.972 -7.559 1.00 0.00 ? ? ? ? ? 22 SER A HG 9 ATOM 18718 N N . PRO A 1 23 ? -1.398 0.197 -4.752 1.00 0.00 ? ? ? ? ? 23 PRO A N 9 ATOM 18719 C CA . PRO A 1 23 ? -0.864 0.477 -6.074 1.00 0.00 ? ? ? ? ? 23 PRO A CA 9 ATOM 18720 C C . PRO A 1 23 ? 0.659 0.340 -6.091 1.00 0.00 ? ? ? ? ? 23 PRO A C 9 ATOM 18721 O O . PRO A 1 23 ? 1.244 -0.239 -5.176 1.00 0.00 ? ? ? ? ? 23 PRO A O 9 ATOM 18722 C CB . PRO A 1 23 ? -1.337 1.885 -6.399 1.00 0.00 ? ? ? ? ? 23 PRO A CB 9 ATOM 18723 C CG . PRO A 1 23 ? -1.720 2.513 -5.069 1.00 0.00 ? ? ? ? ? 23 PRO A CG 9 ATOM 18724 C CD . PRO A 1 23 ? -1.812 1.401 -4.037 1.00 0.00 ? ? ? ? ? 23 PRO A CD 9 ATOM 18725 H HA . PRO A 1 23 ? -1.207 -0.190 -6.735 1.00 0.00 ? ? ? ? ? 23 PRO A HA 9 ATOM 18726 H HB2 . PRO A 1 23 ? -0.550 2.458 -6.889 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 9 ATOM 18727 H HB3 . PRO A 1 23 ? -2.188 1.864 -7.080 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 9 ATOM 18728 H HG2 . PRO A 1 23 ? -0.978 3.253 -4.768 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 9 ATOM 18729 H HG3 . PRO A 1 23 ? -2.673 3.035 -5.154 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 9 ATOM 18730 H HD2 . PRO A 1 23 ? -1.163 1.598 -3.183 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 9 ATOM 18731 H HD3 . PRO A 1 23 ? -2.826 1.302 -3.650 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 9 ATOM 18732 N N . ALA A 1 24 ? 1.259 0.881 -7.142 1.00 0.00 ? ? ? ? ? 24 ALA A N 9 ATOM 18733 C CA . ALA A 1 24 ? 2.703 0.825 -7.290 1.00 0.00 ? ? ? ? ? 24 ALA A CA 9 ATOM 18734 C C . ALA A 1 24 ? 3.345 1.880 -6.386 1.00 0.00 ? ? ? ? ? 24 ALA A C 9 ATOM 18735 O O . ALA A 1 24 ? 3.384 1.718 -5.167 1.00 0.00 ? ? ? ? ? 24 ALA A O 9 ATOM 18736 C CB . ALA A 1 24 ? 3.073 1.016 -8.762 1.00 0.00 ? ? ? ? ? 24 ALA A CB 9 ATOM 18737 H H . ALA A 1 24 ? 0.776 1.349 -7.881 1.00 0.00 ? ? ? ? ? 24 ALA A H 9 ATOM 18738 H HA . ALA A 1 24 ? 3.032 -0.163 -6.970 1.00 0.00 ? ? ? ? ? 24 ALA A HA 9 ATOM 18739 H HB1 . ALA A 1 24 ? 2.895 0.088 -9.305 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 9 ATOM 18740 H HB2 . ALA A 1 24 ? 2.461 1.810 -9.190 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 9 ATOM 18741 H HB3 . ALA A 1 24 ? 4.126 1.286 -8.840 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 9 ATOM 18742 N N . GLU A 1 25 ? 3.832 2.938 -7.018 1.00 0.00 ? ? ? ? ? 25 GLU A N 9 ATOM 18743 C CA . GLU A 1 25 ? 4.470 4.019 -6.287 1.00 0.00 ? ? ? ? ? 25 GLU A CA 9 ATOM 18744 C C . GLU A 1 25 ? 3.594 5.272 -6.320 1.00 0.00 ? ? ? ? ? 25 GLU A C 9 ATOM 18745 O O . GLU A 1 25 ? 3.977 6.286 -6.901 1.00 0.00 ? ? ? ? ? 25 GLU A O 9 ATOM 18746 C CB . GLU A 1 25 ? 5.865 4.310 -6.844 1.00 0.00 ? ? ? ? ? 25 GLU A CB 9 ATOM 18747 C CG . GLU A 1 25 ? 6.933 3.507 -6.097 1.00 0.00 ? ? ? ? ? 25 GLU A CG 9 ATOM 18748 C CD . GLU A 1 25 ? 8.256 4.274 -6.041 1.00 0.00 ? ? ? ? ? 25 GLU A CD 9 ATOM 18749 O OE1 . GLU A 1 25 ? 8.623 4.691 -4.922 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 9 ATOM 18750 O OE2 . GLU A 1 25 ? 8.869 4.426 -7.120 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 9 ATOM 18751 H H . GLU A 1 25 ? 3.797 3.062 -8.010 1.00 0.00 ? ? ? ? ? 25 GLU A H 9 ATOM 18752 H HA . GLU A 1 25 ? 4.563 3.659 -5.262 1.00 0.00 ? ? ? ? ? 25 GLU A HA 9 ATOM 18753 H HB2 . GLU A 1 25 ? 5.896 4.062 -7.905 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 9 ATOM 18754 H HB3 . GLU A 1 25 ? 6.080 5.375 -6.759 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 9 ATOM 18755 H HG2 . GLU A 1 25 ? 6.590 3.293 -5.085 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 9 ATOM 18756 H HG3 . GLU A 1 25 ? 7.085 2.548 -6.592 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 9 ATOM 18757 N N . GLU A 1 26 ? 2.434 5.162 -5.690 1.00 0.00 ? ? ? ? ? 26 GLU A N 9 ATOM 18758 C CA . GLU A 1 26 ? 1.500 6.274 -5.640 1.00 0.00 ? ? ? ? ? 26 GLU A CA 9 ATOM 18759 C C . GLU A 1 26 ? 0.466 6.050 -4.535 1.00 0.00 ? ? ? ? ? 26 GLU A C 9 ATOM 18760 O O . GLU A 1 26 ? 0.092 4.913 -4.251 1.00 0.00 ? ? ? ? ? 26 GLU A O 9 ATOM 18761 C CB . GLU A 1 26 ? 0.819 6.478 -6.995 1.00 0.00 ? ? ? ? ? 26 GLU A CB 9 ATOM 18762 C CG . GLU A 1 26 ? -0.291 5.448 -7.211 1.00 0.00 ? ? ? ? ? 26 GLU A CG 9 ATOM 18763 C CD . GLU A 1 26 ? -1.017 5.694 -8.535 1.00 0.00 ? ? ? ? ? 26 GLU A CD 9 ATOM 18764 O OE1 . GLU A 1 26 ? -0.842 4.853 -9.443 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 9 ATOM 18765 O OE2 . GLU A 1 26 ? -1.731 6.718 -8.610 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 9 ATOM 18766 H H . GLU A 1 26 ? 2.130 4.333 -5.219 1.00 0.00 ? ? ? ? ? 26 GLU A H 9 ATOM 18767 H HA . GLU A 1 26 ? 2.105 7.150 -5.409 1.00 0.00 ? ? ? ? ? 26 GLU A HA 9 ATOM 18768 H HB2 . GLU A 1 26 ? 0.402 7.484 -7.048 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 9 ATOM 18769 H HB3 . GLU A 1 26 ? 1.557 6.396 -7.793 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 9 ATOM 18770 H HG2 . GLU A 1 26 ? 0.134 4.444 -7.206 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 9 ATOM 18771 H HG3 . GLU A 1 26 ? -1.003 5.496 -6.387 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 9 ATOM 18772 N N . LEU A 1 27 ? 0.034 7.152 -3.941 1.00 0.00 ? ? ? ? ? 27 LEU A N 9 ATOM 18773 C CA . LEU A 1 27 ? -0.949 7.091 -2.873 1.00 0.00 ? ? ? ? ? 27 LEU A CA 9 ATOM 18774 C C . LEU A 1 27 ? -1.805 8.359 -2.899 1.00 0.00 ? ? ? ? ? 27 LEU A C 9 ATOM 18775 O O . LEU A 1 27 ? -1.278 9.465 -3.011 1.00 0.00 ? ? ? ? ? 27 LEU A O 9 ATOM 18776 C CB . LEU A 1 27 ? -0.264 6.839 -1.528 1.00 0.00 ? ? ? ? ? 27 LEU A CB 9 ATOM 18777 C CG . LEU A 1 27 ? -0.009 5.373 -1.169 1.00 0.00 ? ? ? ? ? 27 LEU A CG 9 ATOM 18778 C CD1 . LEU A 1 27 ? 0.707 5.255 0.178 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 9 ATOM 18779 C CD2 . LEU A 1 27 ? -1.309 4.567 -1.200 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 9 ATOM 18780 H H . LEU A 1 27 ? 0.344 8.073 -4.177 1.00 0.00 ? ? ? ? ? 27 LEU A H 9 ATOM 18781 H HA . LEU A 1 27 ? -1.594 6.235 -3.071 1.00 0.00 ? ? ? ? ? 27 LEU A HA 9 ATOM 18782 H HB2 . LEU A 1 27 ? 0.691 7.364 -1.524 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 9 ATOM 18783 H HB3 . LEU A 1 27 ? -0.875 7.283 -0.742 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 9 ATOM 18784 H HG . LEU A 1 27 ? 0.652 4.947 -1.924 1.00 0.00 ? ? ? ? ? 27 LEU A HG 9 ATOM 18785 H HD11 . LEU A 1 27 ? 1.664 5.774 0.127 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 9 ATOM 18786 H HD12 . LEU A 1 27 ? 0.091 5.704 0.957 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 9 ATOM 18787 H HD13 . LEU A 1 27 ? 0.875 4.203 0.409 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 9 ATOM 18788 H HD21 . LEU A 1 27 ? -2.159 5.244 -1.118 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 9 ATOM 18789 H HD22 . LEU A 1 27 ? -1.373 4.016 -2.139 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 9 ATOM 18790 H HD23 . LEU A 1 27 ? -1.321 3.865 -0.366 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 9 ATOM 18791 N N . TYR A 1 28 ? -3.110 8.156 -2.793 1.00 0.00 ? ? ? ? ? 28 TYR A N 9 ATOM 18792 C CA . TYR A 1 28 ? -4.043 9.270 -2.803 1.00 0.00 ? ? ? ? ? 28 TYR A CA 9 ATOM 18793 C C . TYR A 1 28 ? -5.041 9.159 -1.649 1.00 0.00 ? ? ? ? ? 28 TYR A C 9 ATOM 18794 O O . TYR A 1 28 ? -5.994 8.385 -1.720 1.00 0.00 ? ? ? ? ? 28 TYR A O 9 ATOM 18795 C CB . TYR A 1 28 ? -4.801 9.172 -4.129 1.00 0.00 ? ? ? ? ? 28 TYR A CB 9 ATOM 18796 C CG . TYR A 1 28 ? -4.190 10.003 -5.258 1.00 0.00 ? ? ? ? ? 28 TYR A CG 9 ATOM 18797 C CD1 . TYR A 1 28 ? -3.796 9.391 -6.430 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 9 ATOM 18798 C CD2 . TYR A 1 28 ? -4.033 11.366 -5.105 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 9 ATOM 18799 C CE1 . TYR A 1 28 ? -3.221 10.173 -7.494 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 9 ATOM 18800 C CE2 . TYR A 1 28 ? -3.458 12.148 -6.168 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 9 ATOM 18801 C CZ . TYR A 1 28 ? -3.080 11.513 -7.310 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 9 ATOM 18802 O OH . TYR A 1 28 ? -2.537 12.252 -8.314 1.00 0.00 ? ? ? ? ? 28 TYR A OH 9 ATOM 18803 H H . TYR A 1 28 ? -3.530 7.253 -2.702 1.00 0.00 ? ? ? ? ? 28 TYR A H 9 ATOM 18804 H HA . TYR A 1 28 ? -3.470 10.190 -2.692 1.00 0.00 ? ? ? ? ? 28 TYR A HA 9 ATOM 18805 H HB2 . TYR A 1 28 ? -4.838 8.127 -4.439 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 9 ATOM 18806 H HB3 . TYR A 1 28 ? -5.831 9.493 -3.971 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 9 ATOM 18807 H HD1 . TYR A 1 28 ? -3.920 8.314 -6.551 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 9 ATOM 18808 H HD2 . TYR A 1 28 ? -4.344 11.850 -4.179 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 9 ATOM 18809 H HE1 . TYR A 1 28 ? -2.905 9.702 -8.424 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 9 ATOM 18810 H HE2 . TYR A 1 28 ? -3.328 13.225 -6.060 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 9 ATOM 18811 H HH . TYR A 1 28 ? -2.009 13.012 -7.933 1.00 0.00 ? ? ? ? ? 28 TYR A HH 9 ATOM 18812 N N . PHE A 1 29 ? -4.788 9.945 -0.613 1.00 0.00 ? ? ? ? ? 29 PHE A N 9 ATOM 18813 C CA . PHE A 1 29 ? -5.652 9.945 0.555 1.00 0.00 ? ? ? ? ? 29 PHE A CA 9 ATOM 18814 C C . PHE A 1 29 ? -6.875 10.837 0.332 1.00 0.00 ? ? ? ? ? 29 PHE A C 9 ATOM 18815 O O . PHE A 1 29 ? -6.830 12.037 0.599 1.00 0.00 ? ? ? ? ? 29 PHE A O 9 ATOM 18816 C CB . PHE A 1 29 ? -4.832 10.506 1.719 1.00 0.00 ? ? ? ? ? 29 PHE A CB 9 ATOM 18817 C CG . PHE A 1 29 ? -3.742 9.560 2.225 1.00 0.00 ? ? ? ? ? 29 PHE A CG 9 ATOM 18818 C CD1 . PHE A 1 29 ? -2.675 9.266 1.433 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 9 ATOM 18819 C CD2 . PHE A 1 29 ? -3.838 9.013 3.466 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 9 ATOM 18820 C CE1 . PHE A 1 29 ? -1.663 8.388 1.903 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 9 ATOM 18821 C CE2 . PHE A 1 29 ? -2.826 8.135 3.936 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 9 ATOM 18822 C CZ . PHE A 1 29 ? -1.760 7.841 3.144 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 9 ATOM 18823 H H . PHE A 1 29 ? -4.010 10.572 -0.563 1.00 0.00 ? ? ? ? ? 29 PHE A H 9 ATOM 18824 H HA . PHE A 1 29 ? -5.978 8.917 0.716 1.00 0.00 ? ? ? ? ? 29 PHE A HA 9 ATOM 18825 H HB2 . PHE A 1 29 ? -4.370 11.443 1.405 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 9 ATOM 18826 H HB3 . PHE A 1 29 ? -5.505 10.743 2.543 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 9 ATOM 18827 H HD1 . PHE A 1 29 ? -2.598 9.704 0.438 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 9 ATOM 18828 H HD2 . PHE A 1 29 ? -4.693 9.249 4.100 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 9 ATOM 18829 H HE1 . PHE A 1 29 ? -0.809 8.152 1.269 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 9 ATOM 18830 H HE2 . PHE A 1 29 ? -2.904 7.697 4.931 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 9 ATOM 18831 H HZ . PHE A 1 29 ? -0.983 7.167 3.505 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 9 ATOM 18832 N N . GLY A 1 30 ? -7.939 10.216 -0.155 1.00 0.00 ? ? ? ? ? 30 GLY A N 9 ATOM 18833 C CA . GLY A 1 30 ? -9.173 10.938 -0.417 1.00 0.00 ? ? ? ? ? 30 GLY A CA 9 ATOM 18834 C C . GLY A 1 30 ? -9.981 10.259 -1.525 1.00 0.00 ? ? ? ? ? 30 GLY A C 9 ATOM 18835 O O . GLY A 1 30 ? -10.319 10.889 -2.526 1.00 0.00 ? ? ? ? ? 30 GLY A O 9 ATOM 18836 H H . GLY A 1 30 ? -7.968 9.239 -0.370 1.00 0.00 ? ? ? ? ? 30 GLY A H 9 ATOM 18837 H HA2 . GLY A 1 30 ? -9.769 10.989 0.494 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 9 ATOM 18838 H HA3 . GLY A 1 30 ? -8.943 11.964 -0.706 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 9 ATOM 18839 N N . SER A 1 31 ? -10.267 8.984 -1.309 1.00 0.00 ? ? ? ? ? 31 SER A N 9 ATOM 18840 C CA . SER A 1 31 ? -11.029 8.213 -2.276 1.00 0.00 ? ? ? ? ? 31 SER A CA 9 ATOM 18841 C C . SER A 1 31 ? -12.472 8.718 -2.328 1.00 0.00 ? ? ? ? ? 31 SER A C 9 ATOM 18842 O O . SER A 1 31 ? -13.027 9.128 -1.309 1.00 0.00 ? ? ? ? ? 31 SER A O 9 ATOM 18843 C CB . SER A 1 31 ? -11.000 6.721 -1.938 1.00 0.00 ? ? ? ? ? 31 SER A CB 9 ATOM 18844 O OG . SER A 1 31 ? -9.673 6.201 -1.932 1.00 0.00 ? ? ? ? ? 31 SER A OG 9 ATOM 18845 H H . SER A 1 31 ? -9.988 8.479 -0.491 1.00 0.00 ? ? ? ? ? 31 SER A H 9 ATOM 18846 H HA . SER A 1 31 ? -10.532 8.378 -3.232 1.00 0.00 ? ? ? ? ? 31 SER A HA 9 ATOM 18847 H HB2 . SER A 1 31 ? -11.456 6.562 -0.960 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 9 ATOM 18848 H HB3 . SER A 1 31 ? -11.601 6.173 -2.663 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 9 ATOM 18849 H HG . SER A 1 31 ? -9.142 6.609 -2.674 1.00 0.00 ? ? ? ? ? 31 SER A HG 9 ATOM 18850 N N . ILE A 1 32 ? -13.040 8.671 -3.524 1.00 0.00 ? ? ? ? ? 32 ILE A N 9 ATOM 18851 C CA . ILE A 1 32 ? -14.408 9.118 -3.721 1.00 0.00 ? ? ? ? ? 32 ILE A CA 9 ATOM 18852 C C . ILE A 1 32 ? -14.491 10.622 -3.457 1.00 0.00 ? ? ? ? ? 32 ILE A C 9 ATOM 18853 O O . ILE A 1 32 ? -14.568 11.418 -4.392 1.00 0.00 ? ? ? ? ? 32 ILE A O 9 ATOM 18854 C CB . ILE A 1 32 ? -15.371 8.289 -2.869 1.00 0.00 ? ? ? ? ? 32 ILE A CB 9 ATOM 18855 C CG1 . ILE A 1 32 ? -15.213 6.795 -3.158 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 9 ATOM 18856 C CG2 . ILE A 1 32 ? -16.814 8.760 -3.057 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 9 ATOM 18857 C CD1 . ILE A 1 32 ? -15.569 5.958 -1.928 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 9 ATOM 18858 H H . ILE A 1 32 ? -12.582 8.335 -4.347 1.00 0.00 ? ? ? ? ? 32 ILE A H 9 ATOM 18859 H HA . ILE A 1 32 ? -14.664 8.936 -4.765 1.00 0.00 ? ? ? ? ? 32 ILE A HA 9 ATOM 18860 H HB . ILE A 1 32 ? -15.117 8.443 -1.820 1.00 0.00 ? ? ? ? ? 32 ILE A HB 9 ATOM 18861 H HG12 . ILE A 1 32 ? -15.854 6.513 -3.993 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 9 ATOM 18862 H HG13 . ILE A 1 32 ? -14.186 6.586 -3.459 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 9 ATOM 18863 H HG21 . ILE A 1 32 ? -17.027 9.569 -2.358 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 9 ATOM 18864 H HG22 . ILE A 1 32 ? -16.950 9.117 -4.078 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 9 ATOM 18865 H HG23 . ILE A 1 32 ? -17.495 7.930 -2.870 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 9 ATOM 18866 H HD11 . ILE A 1 32 ? -16.646 5.997 -1.762 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 9 ATOM 18867 H HD12 . ILE A 1 32 ? -15.264 4.924 -2.091 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 9 ATOM 18868 H HD13 . ILE A 1 32 ? -15.052 6.356 -1.055 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 9 ATOM 18869 N N . GLU A 1 33 ? -14.473 10.968 -2.178 1.00 0.00 ? ? ? ? ? 33 GLU A N 9 ATOM 18870 C CA . GLU A 1 33 ? -14.545 12.363 -1.778 1.00 0.00 ? ? ? ? ? 33 GLU A CA 9 ATOM 18871 C C . GLU A 1 33 ? -13.296 12.754 -0.985 1.00 0.00 ? ? ? ? ? 33 GLU A C 9 ATOM 18872 O O . GLU A 1 33 ? -12.398 11.936 -0.793 1.00 0.00 ? ? ? ? ? 33 GLU A O 9 ATOM 18873 C CB . GLU A 1 33 ? -15.815 12.637 -0.971 1.00 0.00 ? ? ? ? ? 33 GLU A CB 9 ATOM 18874 C CG . GLU A 1 33 ? -16.992 12.961 -1.893 1.00 0.00 ? ? ? ? ? 33 GLU A CG 9 ATOM 18875 C CD . GLU A 1 33 ? -17.203 14.473 -2.002 1.00 0.00 ? ? ? ? ? 33 GLU A CD 9 ATOM 18876 O OE1 . GLU A 1 33 ? -16.184 15.177 -2.173 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 9 ATOM 18877 O OE2 . GLU A 1 33 ? -18.378 14.890 -1.912 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 9 ATOM 18878 H H . GLU A 1 33 ? -14.410 10.315 -1.423 1.00 0.00 ? ? ? ? ? 33 GLU A H 9 ATOM 18879 H HA . GLU A 1 33 ? -14.585 12.929 -2.709 1.00 0.00 ? ? ? ? ? 33 GLU A HA 9 ATOM 18880 H HB2 . GLU A 1 33 ? -16.057 11.767 -0.360 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 9 ATOM 18881 H HB3 . GLU A 1 33 ? -15.644 13.469 -0.287 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 9 ATOM 18882 H HG2 . GLU A 1 33 ? -16.809 12.544 -2.883 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 9 ATOM 18883 H HG3 . GLU A 1 33 ? -17.898 12.491 -1.511 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 9 ATOM 18884 N N . SER A 1 34 ? -13.280 14.004 -0.546 1.00 0.00 ? ? ? ? ? 34 SER A N 9 ATOM 18885 C CA . SER A 1 34 ? -12.156 14.513 0.222 1.00 0.00 ? ? ? ? ? 34 SER A CA 9 ATOM 18886 C C . SER A 1 34 ? -12.480 14.466 1.716 1.00 0.00 ? ? ? ? ? 34 SER A C 9 ATOM 18887 O O . SER A 1 34 ? -11.961 15.267 2.493 1.00 0.00 ? ? ? ? ? 34 SER A O 9 ATOM 18888 C CB . SER A 1 34 ? -11.802 15.940 -0.201 1.00 0.00 ? ? ? ? ? 34 SER A CB 9 ATOM 18889 O OG . SER A 1 34 ? -10.860 15.962 -1.269 1.00 0.00 ? ? ? ? ? 34 SER A OG 9 ATOM 18890 H H . SER A 1 34 ? -14.015 14.662 -0.707 1.00 0.00 ? ? ? ? ? 34 SER A H 9 ATOM 18891 H HA . SER A 1 34 ? -11.324 13.848 -0.010 1.00 0.00 ? ? ? ? ? 34 SER A HA 9 ATOM 18892 H HB2 . SER A 1 34 ? -12.708 16.463 -0.505 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 9 ATOM 18893 H HB3 . SER A 1 34 ? -11.394 16.480 0.654 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 9 ATOM 18894 H HG . SER A 1 34 ? -10.309 15.128 -1.257 1.00 0.00 ? ? ? ? ? 34 SER A HG 9 ATOM 18895 N N . GLY A 1 35 ? -13.336 13.520 2.075 1.00 0.00 ? ? ? ? ? 35 GLY A N 9 ATOM 18896 C CA . GLY A 1 35 ? -13.735 13.359 3.463 1.00 0.00 ? ? ? ? ? 35 GLY A CA 9 ATOM 18897 C C . GLY A 1 35 ? -12.835 12.349 4.178 1.00 0.00 ? ? ? ? ? 35 GLY A C 9 ATOM 18898 O O . GLY A 1 35 ? -12.197 12.678 5.176 1.00 0.00 ? ? ? ? ? 35 GLY A O 9 ATOM 18899 H H . GLY A 1 35 ? -13.753 12.873 1.437 1.00 0.00 ? ? ? ? ? 35 GLY A H 9 ATOM 18900 H HA2 . GLY A 1 35 ? -13.685 14.321 3.973 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 9 ATOM 18901 H HA3 . GLY A 1 35 ? -14.771 13.026 3.511 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 9 ATOM 18902 N N . GLU A 1 36 ? -12.814 11.139 3.639 1.00 0.00 ? ? ? ? ? 36 GLU A N 9 ATOM 18903 C CA . GLU A 1 36 ? -12.004 10.078 4.213 1.00 0.00 ? ? ? ? ? 36 GLU A CA 9 ATOM 18904 C C . GLU A 1 36 ? -10.654 9.994 3.497 1.00 0.00 ? ? ? ? ? 36 GLU A C 9 ATOM 18905 O O . GLU A 1 36 ? -10.483 9.191 2.581 1.00 0.00 ? ? ? ? ? 36 GLU A O 9 ATOM 18906 C CB . GLU A 1 36 ? -12.737 8.737 4.159 1.00 0.00 ? ? ? ? ? 36 GLU A CB 9 ATOM 18907 C CG . GLU A 1 36 ? -13.891 8.702 5.164 1.00 0.00 ? ? ? ? ? 36 GLU A CG 9 ATOM 18908 C CD . GLU A 1 36 ? -15.018 7.790 4.673 1.00 0.00 ? ? ? ? ? 36 GLU A CD 9 ATOM 18909 O OE1 . GLU A 1 36 ? -14.856 6.560 4.819 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 9 ATOM 18910 O OE2 . GLU A 1 36 ? -16.015 8.345 4.163 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 9 ATOM 18911 H H . GLU A 1 36 ? -13.336 10.879 2.827 1.00 0.00 ? ? ? ? ? 36 GLU A H 9 ATOM 18912 H HA . GLU A 1 36 ? -11.852 10.361 5.255 1.00 0.00 ? ? ? ? ? 36 GLU A HA 9 ATOM 18913 H HB2 . GLU A 1 36 ? -13.121 8.568 3.153 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 9 ATOM 18914 H HB3 . GLU A 1 36 ? -12.040 7.927 4.374 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 9 ATOM 18915 H HG2 . GLU A 1 36 ? -13.528 8.349 6.129 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 9 ATOM 18916 H HG3 . GLU A 1 36 ? -14.275 9.711 5.317 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 9 ATOM 18917 N N . LYS A 1 37 ? -9.731 10.834 3.942 1.00 0.00 ? ? ? ? ? 37 LYS A N 9 ATOM 18918 C CA . LYS A 1 37 ? -8.402 10.865 3.355 1.00 0.00 ? ? ? ? ? 37 LYS A CA 9 ATOM 18919 C C . LYS A 1 37 ? -7.615 9.638 3.820 1.00 0.00 ? ? ? ? ? 37 LYS A C 9 ATOM 18920 O O . LYS A 1 37 ? -6.740 9.746 4.678 1.00 0.00 ? ? ? ? ? 37 LYS A O 9 ATOM 18921 C CB . LYS A 1 37 ? -7.710 12.193 3.665 1.00 0.00 ? ? ? ? ? 37 LYS A CB 9 ATOM 18922 C CG . LYS A 1 37 ? -8.440 13.361 2.997 1.00 0.00 ? ? ? ? ? 37 LYS A CG 9 ATOM 18923 C CD . LYS A 1 37 ? -7.506 14.560 2.816 1.00 0.00 ? ? ? ? ? 37 LYS A CD 9 ATOM 18924 C CE . LYS A 1 37 ? -8.297 15.822 2.466 1.00 0.00 ? ? ? ? ? 37 LYS A CE 9 ATOM 18925 N NZ . LYS A 1 37 ? -7.849 16.961 3.299 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 9 ATOM 18926 H H . LYS A 1 37 ? -9.879 11.484 4.688 1.00 0.00 ? ? ? ? ? 37 LYS A H 9 ATOM 18927 H HA . LYS A 1 37 ? -8.522 10.808 2.273 1.00 0.00 ? ? ? ? ? 37 LYS A HA 9 ATOM 18928 H HB2 . LYS A 1 37 ? -7.679 12.349 4.743 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 9 ATOM 18929 H HB3 . LYS A 1 37 ? -6.677 12.159 3.318 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 9 ATOM 18930 H HG2 . LYS A 1 37 ? -8.826 13.046 2.027 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 9 ATOM 18931 H HG3 . LYS A 1 37 ? -9.298 13.652 3.602 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 9 ATOM 18932 H HD2 . LYS A 1 37 ? -6.938 14.724 3.731 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 9 ATOM 18933 H HD3 . LYS A 1 37 ? -6.785 14.347 2.027 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 9 ATOM 18934 H HE2 . LYS A 1 37 ? -8.164 16.061 1.411 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 9 ATOM 18935 H HE3 . LYS A 1 37 ? -9.361 15.646 2.622 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 9 ATOM 18936 H HZ1 . LYS A 1 37 ? -7.130 16.655 3.922 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 9 ATOM 18937 H HZ2 . LYS A 1 37 ? -7.493 17.685 2.709 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 9 ATOM 18938 H HZ3 . LYS A 1 37 ? -8.622 17.311 3.828 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 9 ATOM 18939 N N . LYS A 1 38 ? -7.955 8.499 3.234 1.00 0.00 ? ? ? ? ? 38 LYS A N 9 ATOM 18940 C CA . LYS A 1 38 ? -7.291 7.254 3.578 1.00 0.00 ? ? ? ? ? 38 LYS A CA 9 ATOM 18941 C C . LYS A 1 38 ? -7.128 6.402 2.317 1.00 0.00 ? ? ? ? ? 38 LYS A C 9 ATOM 18942 O O . LYS A 1 38 ? -8.016 6.371 1.466 1.00 0.00 ? ? ? ? ? 38 LYS A O 9 ATOM 18943 C CB . LYS A 1 38 ? -8.038 6.542 4.708 1.00 0.00 ? ? ? ? ? 38 LYS A CB 9 ATOM 18944 C CG . LYS A 1 38 ? -7.658 5.062 4.769 1.00 0.00 ? ? ? ? ? 38 LYS A CG 9 ATOM 18945 C CD . LYS A 1 38 ? -8.835 4.176 4.355 1.00 0.00 ? ? ? ? ? 38 LYS A CD 9 ATOM 18946 C CE . LYS A 1 38 ? -8.532 3.438 3.049 1.00 0.00 ? ? ? ? ? 38 LYS A CE 9 ATOM 18947 N NZ . LYS A 1 38 ? -9.784 2.951 2.427 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 9 ATOM 18948 H H . LYS A 1 38 ? -8.667 8.420 2.537 1.00 0.00 ? ? ? ? ? 38 LYS A H 9 ATOM 18949 H HA . LYS A 1 38 ? -6.299 7.505 3.955 1.00 0.00 ? ? ? ? ? 38 LYS A HA 9 ATOM 18950 H HB2 . LYS A 1 38 ? -7.806 7.021 5.660 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 9 ATOM 18951 H HB3 . LYS A 1 38 ? -9.112 6.640 4.556 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 9 ATOM 18952 H HG2 . LYS A 1 38 ? -6.808 4.873 4.114 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 9 ATOM 18953 H HG3 . LYS A 1 38 ? -7.343 4.805 5.781 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 9 ATOM 18954 H HD2 . LYS A 1 38 ? -9.047 3.455 5.144 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 9 ATOM 18955 H HD3 . LYS A 1 38 ? -9.729 4.787 4.233 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 9 ATOM 18956 H HE2 . LYS A 1 38 ? -8.011 4.103 2.361 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 9 ATOM 18957 H HE3 . LYS A 1 38 ? -7.866 2.598 3.246 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 9 ATOM 18958 H HZ1 . LYS A 1 38 ? -9.941 2.001 2.695 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 9 ATOM 18959 H HZ2 . LYS A 1 38 ? -10.550 3.516 2.734 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 9 ATOM 18960 H HZ3 . LYS A 1 38 ? -9.706 3.009 1.432 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 9 ATOM 18961 N N . THR A 1 39 ? -5.988 5.732 2.237 1.00 0.00 ? ? ? ? ? 39 THR A N 9 ATOM 18962 C CA . THR A 1 39 ? -5.698 4.883 1.094 1.00 0.00 ? ? ? ? ? 39 THR A CA 9 ATOM 18963 C C . THR A 1 39 ? -5.823 3.408 1.480 1.00 0.00 ? ? ? ? ? 39 THR A C 9 ATOM 18964 O O . THR A 1 39 ? -5.812 3.069 2.663 1.00 0.00 ? ? ? ? ? 39 THR A O 9 ATOM 18965 C CB . THR A 1 39 ? -4.311 5.257 0.566 1.00 0.00 ? ? ? ? ? 39 THR A CB 9 ATOM 18966 O OG1 . THR A 1 39 ? -4.105 4.370 -0.529 1.00 0.00 ? ? ? ? ? 39 THR A OG1 9 ATOM 18967 C CG2 . THR A 1 39 ? -3.195 4.900 1.550 1.00 0.00 ? ? ? ? ? 39 THR A CG2 9 ATOM 18968 H H . THR A 1 39 ? -5.271 5.763 2.933 1.00 0.00 ? ? ? ? ? 39 THR A H 9 ATOM 18969 H HA . THR A 1 39 ? -6.445 5.076 0.324 1.00 0.00 ? ? ? ? ? 39 THR A HA 9 ATOM 18970 H HB . THR A 1 39 ? -4.270 6.312 0.296 1.00 0.00 ? ? ? ? ? 39 THR A HB 9 ATOM 18971 H HG1 . THR A 1 39 ? -4.011 3.432 -0.196 1.00 0.00 ? ? ? ? ? 39 THR A HG1 9 ATOM 18972 H HG21 . THR A 1 39 ? -2.233 5.200 1.132 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 9 ATOM 18973 H HG22 . THR A 1 39 ? -3.360 5.422 2.492 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 9 ATOM 18974 H HG23 . THR A 1 39 ? -3.195 3.825 1.725 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 9 ATOM 18975 N N . LEU A 1 40 ? -5.940 2.570 0.461 1.00 0.00 ? ? ? ? ? 40 LEU A N 9 ATOM 18976 C CA . LEU A 1 40 ? -6.067 1.139 0.679 1.00 0.00 ? ? ? ? ? 40 LEU A CA 9 ATOM 18977 C C . LEU A 1 40 ? -5.090 0.399 -0.237 1.00 0.00 ? ? ? ? ? 40 LEU A C 9 ATOM 18978 O O . LEU A 1 40 ? -5.201 0.474 -1.459 1.00 0.00 ? ? ? ? ? 40 LEU A O 9 ATOM 18979 C CB . LEU A 1 40 ? -7.522 0.699 0.509 1.00 0.00 ? ? ? ? ? 40 LEU A CB 9 ATOM 18980 C CG . LEU A 1 40 ? -7.845 -0.732 0.945 1.00 0.00 ? ? ? ? ? 40 LEU A CG 9 ATOM 18981 C CD1 . LEU A 1 40 ? -6.838 -1.229 1.984 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 9 ATOM 18982 C CD2 . LEU A 1 40 ? -9.287 -0.840 1.446 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 9 ATOM 18983 H H . LEU A 1 40 ? -5.948 2.854 -0.498 1.00 0.00 ? ? ? ? ? 40 LEU A H 9 ATOM 18984 H HA . LEU A 1 40 ? -5.789 0.940 1.714 1.00 0.00 ? ? ? ? ? 40 LEU A HA 9 ATOM 18985 H HB2 . LEU A 1 40 ? -8.156 1.381 1.075 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 9 ATOM 18986 H HB3 . LEU A 1 40 ? -7.794 0.807 -0.541 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 9 ATOM 18987 H HG . LEU A 1 40 ? -7.757 -1.383 0.075 1.00 0.00 ? ? ? ? ? 40 LEU A HG 9 ATOM 18988 H HD11 . LEU A 1 40 ? -5.843 -1.259 1.541 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 9 ATOM 18989 H HD12 . LEU A 1 40 ? -6.835 -0.553 2.839 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 9 ATOM 18990 H HD13 . LEU A 1 40 ? -7.119 -2.229 2.314 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 9 ATOM 18991 H HD21 . LEU A 1 40 ? -9.969 -0.506 0.665 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 9 ATOM 18992 H HD22 . LEU A 1 40 ? -9.506 -1.877 1.701 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 9 ATOM 18993 H HD23 . LEU A 1 40 ? -9.412 -0.214 2.330 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 9 ATOM 18994 N N . ILE A 1 41 ? -4.153 -0.298 0.390 1.00 0.00 ? ? ? ? ? 41 ILE A N 9 ATOM 18995 C CA . ILE A 1 41 ? -3.157 -1.051 -0.353 1.00 0.00 ? ? ? ? ? 41 ILE A CA 9 ATOM 18996 C C . ILE A 1 41 ? -3.668 -2.474 -0.584 1.00 0.00 ? ? ? ? ? 41 ILE A C 9 ATOM 18997 O O . ILE A 1 41 ? -4.264 -3.077 0.308 1.00 0.00 ? ? ? ? ? 41 ILE A O 9 ATOM 18998 C CB . ILE A 1 41 ? -1.802 -0.992 0.356 1.00 0.00 ? ? ? ? ? 41 ILE A CB 9 ATOM 18999 C CG1 . ILE A 1 41 ? -1.466 0.441 0.776 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 9 ATOM 19000 C CG2 . ILE A 1 41 ? -0.703 -1.608 -0.511 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 9 ATOM 19001 C CD1 . ILE A 1 41 ? -0.167 0.484 1.583 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 9 ATOM 19002 H H . ILE A 1 41 ? -4.070 -0.354 1.385 1.00 0.00 ? ? ? ? ? 41 ILE A H 9 ATOM 19003 H HA . ILE A 1 41 ? -3.036 -0.566 -1.321 1.00 0.00 ? ? ? ? ? 41 ILE A HA 9 ATOM 19004 H HB . ILE A 1 41 ? -1.867 -1.587 1.266 1.00 0.00 ? ? ? ? ? 41 ILE A HB 9 ATOM 19005 H HG12 . ILE A 1 41 ? -1.369 1.070 -0.109 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 9 ATOM 19006 H HG13 . ILE A 1 41 ? -2.282 0.851 1.370 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 9 ATOM 19007 H HG21 . ILE A 1 41 ? 0.093 -1.990 0.128 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 9 ATOM 19008 H HG22 . ILE A 1 41 ? -1.120 -2.426 -1.099 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 9 ATOM 19009 H HG23 . ILE A 1 41 ? -0.299 -0.849 -1.180 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 9 ATOM 19010 H HD11 . ILE A 1 41 ? 0.114 -0.528 1.874 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 9 ATOM 19011 H HD12 . ILE A 1 41 ? 0.625 0.921 0.974 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 9 ATOM 19012 H HD13 . ILE A 1 41 ? -0.315 1.091 2.476 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 9 ATOM 19013 N N . VAL A 1 42 ? -3.416 -2.971 -1.787 1.00 0.00 ? ? ? ? ? 42 VAL A N 9 ATOM 19014 C CA . VAL A 1 42 ? -3.843 -4.313 -2.147 1.00 0.00 ? ? ? ? ? 42 VAL A CA 9 ATOM 19015 C C . VAL A 1 42 ? -2.612 -5.190 -2.380 1.00 0.00 ? ? ? ? ? 42 VAL A C 9 ATOM 19016 O O . VAL A 1 42 ? -1.672 -4.779 -3.058 1.00 0.00 ? ? ? ? ? 42 VAL A O 9 ATOM 19017 C CB . VAL A 1 42 ? -4.776 -4.257 -3.358 1.00 0.00 ? ? ? ? ? 42 VAL A CB 9 ATOM 19018 C CG1 . VAL A 1 42 ? -5.685 -5.487 -3.407 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 9 ATOM 19019 C CG2 . VAL A 1 42 ? -5.598 -2.967 -3.359 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 9 ATOM 19020 H H . VAL A 1 42 ? -2.931 -2.475 -2.506 1.00 0.00 ? ? ? ? ? 42 VAL A H 9 ATOM 19021 H HA . VAL A 1 42 ? -4.407 -4.715 -1.305 1.00 0.00 ? ? ? ? ? 42 VAL A HA 9 ATOM 19022 H HB . VAL A 1 42 ? -4.159 -4.261 -4.257 1.00 0.00 ? ? ? ? ? 42 VAL A HB 9 ATOM 19023 H HG11 . VAL A 1 42 ? -5.108 -6.353 -3.732 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 9 ATOM 19024 H HG12 . VAL A 1 42 ? -6.095 -5.676 -2.415 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 9 ATOM 19025 H HG13 . VAL A 1 42 ? -6.500 -5.309 -4.109 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 9 ATOM 19026 H HG21 . VAL A 1 42 ? -5.972 -2.774 -2.353 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 9 ATOM 19027 H HG22 . VAL A 1 42 ? -4.970 -2.136 -3.679 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 9 ATOM 19028 H HG23 . VAL A 1 42 ? -6.439 -3.072 -4.044 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 9 ATOM 19029 N N . LEU A 1 43 ? -2.657 -6.382 -1.804 1.00 0.00 ? ? ? ? ? 43 LEU A N 9 ATOM 19030 C CA . LEU A 1 43 ? -1.556 -7.321 -1.941 1.00 0.00 ? ? ? ? ? 43 LEU A CA 9 ATOM 19031 C C . LEU A 1 43 ? -2.055 -8.587 -2.640 1.00 0.00 ? ? ? ? ? 43 LEU A C 9 ATOM 19032 O O . LEU A 1 43 ? -2.738 -9.409 -2.031 1.00 0.00 ? ? ? ? ? 43 LEU A O 9 ATOM 19033 C CB . LEU A 1 43 ? -0.905 -7.585 -0.581 1.00 0.00 ? ? ? ? ? 43 LEU A CB 9 ATOM 19034 C CG . LEU A 1 43 ? -0.384 -6.355 0.163 1.00 0.00 ? ? ? ? ? 43 LEU A CG 9 ATOM 19035 C CD1 . LEU A 1 43 ? 0.040 -6.715 1.589 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 9 ATOM 19036 C CD2 . LEU A 1 43 ? 0.746 -5.680 -0.617 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 9 ATOM 19037 H H . LEU A 1 43 ? -3.425 -6.709 -1.254 1.00 0.00 ? ? ? ? ? 43 LEU A H 9 ATOM 19038 H HA . LEU A 1 43 ? -0.802 -6.851 -2.573 1.00 0.00 ? ? ? ? ? 43 LEU A HA 9 ATOM 19039 H HB2 . LEU A 1 43 ? -1.632 -8.089 0.056 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 9 ATOM 19040 H HB3 . LEU A 1 43 ? -0.075 -8.277 -0.726 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 9 ATOM 19041 H HG . LEU A 1 43 ? -1.197 -5.633 0.242 1.00 0.00 ? ? ? ? ? 43 LEU A HG 9 ATOM 19042 H HD11 . LEU A 1 43 ? 0.629 -7.633 1.572 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 9 ATOM 19043 H HD12 . LEU A 1 43 ? 0.641 -5.906 2.004 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 9 ATOM 19044 H HD13 . LEU A 1 43 ? -0.846 -6.863 2.205 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 9 ATOM 19045 H HD21 . LEU A 1 43 ? 0.450 -5.567 -1.660 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 9 ATOM 19046 H HD22 . LEU A 1 43 ? 0.948 -4.698 -0.189 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 9 ATOM 19047 H HD23 . LEU A 1 43 ? 1.645 -6.294 -0.559 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 9 ATOM 19048 N N . THR A 1 44 ? -1.694 -8.705 -3.909 1.00 0.00 ? ? ? ? ? 44 THR A N 9 ATOM 19049 C CA . THR A 1 44 ? -2.097 -9.857 -4.698 1.00 0.00 ? ? ? ? ? 44 THR A CA 9 ATOM 19050 C C . THR A 1 44 ? -1.002 -10.926 -4.678 1.00 0.00 ? ? ? ? ? 44 THR A C 9 ATOM 19051 O O . THR A 1 44 ? 0.018 -10.787 -5.350 1.00 0.00 ? ? ? ? ? 44 THR A O 9 ATOM 19052 C CB . THR A 1 44 ? -2.443 -9.368 -6.106 1.00 0.00 ? ? ? ? ? 44 THR A CB 9 ATOM 19053 O OG1 . THR A 1 44 ? -3.808 -8.971 -6.010 1.00 0.00 ? ? ? ? ? 44 THR A OG1 9 ATOM 19054 C CG2 . THR A 1 44 ? -2.456 -10.502 -7.133 1.00 0.00 ? ? ? ? ? 44 THR A CG2 9 ATOM 19055 H H . THR A 1 44 ? -1.138 -8.032 -4.397 1.00 0.00 ? ? ? ? ? 44 THR A H 9 ATOM 19056 H HA . THR A 1 44 ? -2.982 -10.296 -4.238 1.00 0.00 ? ? ? ? ? 44 THR A HA 9 ATOM 19057 H HB . THR A 1 44 ? -1.770 -8.569 -6.417 1.00 0.00 ? ? ? ? ? 44 THR A HB 9 ATOM 19058 H HG1 . THR A 1 44 ? -4.078 -8.473 -6.834 1.00 0.00 ? ? ? ? ? 44 THR A HG1 9 ATOM 19059 H HG21 . THR A 1 44 ? -1.666 -10.337 -7.866 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 9 ATOM 19060 H HG22 . THR A 1 44 ? -2.288 -11.453 -6.626 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 9 ATOM 19061 H HG23 . THR A 1 44 ? -3.422 -10.525 -7.637 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 9 ATOM 19062 N N . ASN A 1 45 ? -1.252 -11.968 -3.899 1.00 0.00 ? ? ? ? ? 45 ASN A N 9 ATOM 19063 C CA . ASN A 1 45 ? -0.301 -13.060 -3.783 1.00 0.00 ? ? ? ? ? 45 ASN A CA 9 ATOM 19064 C C . ASN A 1 45 ? -0.373 -13.930 -5.040 1.00 0.00 ? ? ? ? ? 45 ASN A C 9 ATOM 19065 O O . ASN A 1 45 ? -1.333 -14.674 -5.230 1.00 0.00 ? ? ? ? ? 45 ASN A O 9 ATOM 19066 C CB . ASN A 1 45 ? -0.624 -13.945 -2.577 1.00 0.00 ? ? ? ? ? 45 ASN A CB 9 ATOM 19067 C CG . ASN A 1 45 ? 0.633 -14.650 -2.062 1.00 0.00 ? ? ? ? ? 45 ASN A CG 9 ATOM 19068 O OD1 . ASN A 1 45 ? 1.743 -14.393 -2.499 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 9 ATOM 19069 N ND2 . ASN A 1 45 ? 0.398 -15.549 -1.111 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 9 ATOM 19070 H H . ASN A 1 45 ? -2.085 -12.073 -3.356 1.00 0.00 ? ? ? ? ? 45 ASN A H 9 ATOM 19071 H HA . ASN A 1 45 ? 0.671 -12.582 -3.661 1.00 0.00 ? ? ? ? ? 45 ASN A HA 9 ATOM 19072 H HB2 . ASN A 1 45 ? -1.057 -13.339 -1.781 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 9 ATOM 19073 H HB3 . ASN A 1 45 ? -1.372 -14.687 -2.855 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 9 ATOM 19074 H HD21 . ASN A 1 45 ? -0.538 -15.712 -0.797 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 9 ATOM 19075 H HD22 . ASN A 1 45 ? 1.156 -16.064 -0.711 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 9 ATOM 19076 N N . VAL A 1 46 ? 0.656 -13.806 -5.865 1.00 0.00 ? ? ? ? ? 46 VAL A N 9 ATOM 19077 C CA . VAL A 1 46 ? 0.722 -14.572 -7.098 1.00 0.00 ? ? ? ? ? 46 VAL A CA 9 ATOM 19078 C C . VAL A 1 46 ? 1.320 -15.949 -6.807 1.00 0.00 ? ? ? ? ? 46 VAL A C 9 ATOM 19079 O O . VAL A 1 46 ? 0.888 -16.951 -7.376 1.00 0.00 ? ? ? ? ? 46 VAL A O 9 ATOM 19080 C CB . VAL A 1 46 ? 1.505 -13.792 -8.157 1.00 0.00 ? ? ? ? ? 46 VAL A CB 9 ATOM 19081 C CG1 . VAL A 1 46 ? 0.698 -12.595 -8.665 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 9 ATOM 19082 C CG2 . VAL A 1 46 ? 2.865 -13.346 -7.615 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 9 ATOM 19083 H H . VAL A 1 46 ? 1.434 -13.198 -5.703 1.00 0.00 ? ? ? ? ? 46 VAL A H 9 ATOM 19084 H HA . VAL A 1 46 ? -0.298 -14.701 -7.460 1.00 0.00 ? ? ? ? ? 46 VAL A HA 9 ATOM 19085 H HB . VAL A 1 46 ? 1.683 -14.458 -9.001 1.00 0.00 ? ? ? ? ? 46 VAL A HB 9 ATOM 19086 H HG11 . VAL A 1 46 ? 1.377 -11.787 -8.935 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 9 ATOM 19087 H HG12 . VAL A 1 46 ? 0.120 -12.892 -9.541 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 9 ATOM 19088 H HG13 . VAL A 1 46 ? 0.021 -12.255 -7.882 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 9 ATOM 19089 H HG21 . VAL A 1 46 ? 2.736 -12.454 -7.002 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 9 ATOM 19090 H HG22 . VAL A 1 46 ? 3.294 -14.144 -7.010 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 9 ATOM 19091 H HG23 . VAL A 1 46 ? 3.532 -13.121 -8.448 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 9 ATOM 19092 N N . THR A 1 47 ? 2.306 -15.957 -5.922 1.00 0.00 ? ? ? ? ? 47 THR A N 9 ATOM 19093 C CA . THR A 1 47 ? 2.967 -17.195 -5.548 1.00 0.00 ? ? ? ? ? 47 THR A CA 9 ATOM 19094 C C . THR A 1 47 ? 1.934 -18.264 -5.187 1.00 0.00 ? ? ? ? ? 47 THR A C 9 ATOM 19095 O O . THR A 1 47 ? 0.814 -17.941 -4.793 1.00 0.00 ? ? ? ? ? 47 THR A O 9 ATOM 19096 C CB . THR A 1 47 ? 3.944 -16.885 -4.412 1.00 0.00 ? ? ? ? ? 47 THR A CB 9 ATOM 19097 O OG1 . THR A 1 47 ? 3.265 -15.908 -3.627 1.00 0.00 ? ? ? ? ? 47 THR A OG1 9 ATOM 19098 C CG2 . THR A 1 47 ? 5.201 -16.163 -4.901 1.00 0.00 ? ? ? ? ? 47 THR A CG2 9 ATOM 19099 H H . THR A 1 47 ? 2.652 -15.138 -5.464 1.00 0.00 ? ? ? ? ? 47 THR A H 9 ATOM 19100 H HA . THR A 1 47 ? 3.520 -17.564 -6.412 1.00 0.00 ? ? ? ? ? 47 THR A HA 9 ATOM 19101 H HB . THR A 1 47 ? 4.203 -17.791 -3.864 1.00 0.00 ? ? ? ? ? 47 THR A HB 9 ATOM 19102 H HG1 . THR A 1 47 ? 3.631 -14.998 -3.823 1.00 0.00 ? ? ? ? ? 47 THR A HG1 9 ATOM 19103 H HG21 . THR A 1 47 ? 4.942 -15.504 -5.729 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 9 ATOM 19104 H HG22 . THR A 1 47 ? 5.622 -15.575 -4.086 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 9 ATOM 19105 H HG23 . THR A 1 47 ? 5.934 -16.897 -5.236 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 9 ATOM 19106 N N . LYS A 1 48 ? 2.347 -19.514 -5.333 1.00 0.00 ? ? ? ? ? 48 LYS A N 9 ATOM 19107 C CA . LYS A 1 48 ? 1.471 -20.632 -5.027 1.00 0.00 ? ? ? ? ? 48 LYS A CA 9 ATOM 19108 C C . LYS A 1 48 ? 1.756 -21.123 -3.606 1.00 0.00 ? ? ? ? ? 48 LYS A C 9 ATOM 19109 O O . LYS A 1 48 ? 1.567 -22.300 -3.303 1.00 0.00 ? ? ? ? ? 48 LYS A O 9 ATOM 19110 C CB . LYS A 1 48 ? 1.602 -21.723 -6.092 1.00 0.00 ? ? ? ? ? 48 LYS A CB 9 ATOM 19111 C CG . LYS A 1 48 ? 0.512 -21.582 -7.157 1.00 0.00 ? ? ? ? ? 48 LYS A CG 9 ATOM 19112 C CD . LYS A 1 48 ? 1.062 -20.915 -8.419 1.00 0.00 ? ? ? ? ? 48 LYS A CD 9 ATOM 19113 C CE . LYS A 1 48 ? 1.655 -21.954 -9.374 1.00 0.00 ? ? ? ? ? 48 LYS A CE 9 ATOM 19114 N NZ . LYS A 1 48 ? 3.075 -21.647 -9.657 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 9 ATOM 19115 H H . LYS A 1 48 ? 3.260 -19.768 -5.653 1.00 0.00 ? ? ? ? ? 48 LYS A H 9 ATOM 19116 H HA . LYS A 1 48 ? 0.446 -20.264 -5.066 1.00 0.00 ? ? ? ? ? 48 LYS A HA 9 ATOM 19117 H HB2 . LYS A 1 48 ? 2.584 -21.663 -6.561 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 9 ATOM 19118 H HB3 . LYS A 1 48 ? 1.533 -22.704 -5.623 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 9 ATOM 19119 H HG2 . LYS A 1 48 ? 0.113 -22.565 -7.405 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 9 ATOM 19120 H HG3 . LYS A 1 48 ? -0.315 -20.993 -6.761 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 9 ATOM 19121 H HD2 . LYS A 1 48 ? 0.266 -20.367 -8.922 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 9 ATOM 19122 H HD3 . LYS A 1 48 ? 1.827 -20.188 -8.147 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 9 ATOM 19123 H HE2 . LYS A 1 48 ? 1.572 -22.949 -8.936 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 9 ATOM 19124 H HE3 . LYS A 1 48 ? 1.088 -21.967 -10.305 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 9 ATOM 19125 H HZ1 . LYS A 1 48 ? 3.321 -22.007 -10.557 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 9 ATOM 19126 H HZ2 . LYS A 1 48 ? 3.211 -20.656 -9.646 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 9 ATOM 19127 H HZ3 . LYS A 1 48 ? 3.653 -22.071 -8.959 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 9 ATOM 19128 N N . ASN A 1 49 ? 2.204 -20.196 -2.772 1.00 0.00 ? ? ? ? ? 49 ASN A N 9 ATOM 19129 C CA . ASN A 1 49 ? 2.517 -20.520 -1.391 1.00 0.00 ? ? ? ? ? 49 ASN A CA 9 ATOM 19130 C C . ASN A 1 49 ? 2.277 -19.288 -0.516 1.00 0.00 ? ? ? ? ? 49 ASN A C 9 ATOM 19131 O O . ASN A 1 49 ? 2.600 -18.169 -0.911 1.00 0.00 ? ? ? ? ? 49 ASN A O 9 ATOM 19132 C CB . ASN A 1 49 ? 3.983 -20.929 -1.239 1.00 0.00 ? ? ? ? ? 49 ASN A CB 9 ATOM 19133 C CG . ASN A 1 49 ? 4.424 -21.831 -2.394 1.00 0.00 ? ? ? ? ? 49 ASN A CG 9 ATOM 19134 O OD1 . ASN A 1 49 ? 4.099 -23.005 -2.457 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 9 ATOM 19135 N ND2 . ASN A 1 49 ? 5.178 -21.218 -3.301 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 9 ATOM 19136 H H . ASN A 1 49 ? 2.355 -19.241 -3.027 1.00 0.00 ? ? ? ? ? 49 ASN A H 9 ATOM 19137 H HA . ASN A 1 49 ? 1.857 -21.349 -1.135 1.00 0.00 ? ? ? ? ? 49 ASN A HA 9 ATOM 19138 H HB2 . ASN A 1 49 ? 4.612 -20.039 -1.208 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 9 ATOM 19139 H HB3 . ASN A 1 49 ? 4.123 -21.451 -0.292 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 9 ATOM 19140 H HD21 . ASN A 1 49 ? 5.408 -20.251 -3.190 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 9 ATOM 19141 H HD22 . ASN A 1 49 ? 5.516 -21.723 -4.095 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 9 ATOM 19142 N N . ILE A 1 50 ? 1.712 -19.536 0.657 1.00 0.00 ? ? ? ? ? 50 ILE A N 9 ATOM 19143 C CA . ILE A 1 50 ? 1.425 -18.460 1.591 1.00 0.00 ? ? ? ? ? 50 ILE A CA 9 ATOM 19144 C C . ILE A 1 50 ? 2.575 -17.451 1.569 1.00 0.00 ? ? ? ? ? 50 ILE A C 9 ATOM 19145 O O . ILE A 1 50 ? 3.741 -17.835 1.493 1.00 0.00 ? ? ? ? ? 50 ILE A O 9 ATOM 19146 C CB . ILE A 1 50 ? 1.127 -19.024 2.982 1.00 0.00 ? ? ? ? ? 50 ILE A CB 9 ATOM 19147 C CG1 . ILE A 1 50 ? -0.228 -19.735 3.007 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 9 ATOM 19148 C CG2 . ILE A 1 50 ? 1.220 -17.931 4.048 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 9 ATOM 19149 C CD1 . ILE A 1 50 ? -0.639 -20.081 4.439 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 9 ATOM 19150 H H . ILE A 1 50 ? 1.452 -20.449 0.971 1.00 0.00 ? ? ? ? ? 50 ILE A H 9 ATOM 19151 H HA . ILE A 1 50 ? 0.520 -17.960 1.245 1.00 0.00 ? ? ? ? ? 50 ILE A HA 9 ATOM 19152 H HB . ILE A 1 50 ? 1.886 -19.770 3.218 1.00 0.00 ? ? ? ? ? 50 ILE A HB 9 ATOM 19153 H HG12 . ILE A 1 50 ? -0.985 -19.098 2.551 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 9 ATOM 19154 H HG13 . ILE A 1 50 ? -0.176 -20.645 2.410 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 9 ATOM 19155 H HG21 . ILE A 1 50 ? 1.010 -18.360 5.028 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 9 ATOM 19156 H HG22 . ILE A 1 50 ? 2.224 -17.506 4.045 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 9 ATOM 19157 H HG23 . ILE A 1 50 ? 0.493 -17.148 3.831 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 9 ATOM 19158 H HD11 . ILE A 1 50 ? -0.810 -19.162 5.000 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 9 ATOM 19159 H HD12 . ILE A 1 50 ? -1.556 -20.671 4.421 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 9 ATOM 19160 H HD13 . ILE A 1 50 ? 0.154 -20.656 4.916 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 9 ATOM 19161 N N . VAL A 1 51 ? 2.206 -16.181 1.639 1.00 0.00 ? ? ? ? ? 51 VAL A N 9 ATOM 19162 C CA . VAL A 1 51 ? 3.192 -15.114 1.629 1.00 0.00 ? ? ? ? ? 51 VAL A CA 9 ATOM 19163 C C . VAL A 1 51 ? 2.848 -14.097 2.719 1.00 0.00 ? ? ? ? ? 51 VAL A C 9 ATOM 19164 O O . VAL A 1 51 ? 1.791 -13.470 2.676 1.00 0.00 ? ? ? ? ? 51 VAL A O 9 ATOM 19165 C CB . VAL A 1 51 ? 3.274 -14.490 0.234 1.00 0.00 ? ? ? ? ? 51 VAL A CB 9 ATOM 19166 C CG1 . VAL A 1 51 ? 4.134 -13.225 0.248 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 9 ATOM 19167 C CG2 . VAL A 1 51 ? 3.801 -15.500 -0.788 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 9 ATOM 19168 H H . VAL A 1 51 ? 1.255 -15.877 1.701 1.00 0.00 ? ? ? ? ? 51 VAL A H 9 ATOM 19169 H HA . VAL A 1 51 ? 4.161 -15.559 1.857 1.00 0.00 ? ? ? ? ? 51 VAL A HA 9 ATOM 19170 H HB . VAL A 1 51 ? 2.265 -14.206 -0.066 1.00 0.00 ? ? ? ? ? 51 VAL A HB 9 ATOM 19171 H HG11 . VAL A 1 51 ? 4.317 -12.898 -0.775 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 9 ATOM 19172 H HG12 . VAL A 1 51 ? 3.613 -12.438 0.793 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 9 ATOM 19173 H HG13 . VAL A 1 51 ? 5.085 -13.438 0.737 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 9 ATOM 19174 H HG21 . VAL A 1 51 ? 4.216 -16.362 -0.266 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 9 ATOM 19175 H HG22 . VAL A 1 51 ? 2.983 -15.825 -1.432 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 9 ATOM 19176 H HG23 . VAL A 1 51 ? 4.577 -15.033 -1.394 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 9 ATOM 19177 N N . ALA A 1 52 ? 3.762 -13.965 3.670 1.00 0.00 ? ? ? ? ? 52 ALA A N 9 ATOM 19178 C CA . ALA A 1 52 ? 3.568 -13.035 4.769 1.00 0.00 ? ? ? ? ? 52 ALA A CA 9 ATOM 19179 C C . ALA A 1 52 ? 3.922 -11.621 4.304 1.00 0.00 ? ? ? ? ? 52 ALA A C 9 ATOM 19180 O O . ALA A 1 52 ? 4.957 -11.413 3.672 1.00 0.00 ? ? ? ? ? 52 ALA A O 9 ATOM 19181 C CB . ALA A 1 52 ? 4.407 -13.481 5.969 1.00 0.00 ? ? ? ? ? 52 ALA A CB 9 ATOM 19182 H H . ALA A 1 52 ? 4.619 -14.479 3.697 1.00 0.00 ? ? ? ? ? 52 ALA A H 9 ATOM 19183 H HA . ALA A 1 52 ? 2.515 -13.064 5.047 1.00 0.00 ? ? ? ? ? 52 ALA A HA 9 ATOM 19184 H HB1 . ALA A 1 52 ? 5.060 -12.665 6.279 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 9 ATOM 19185 H HB2 . ALA A 1 52 ? 3.747 -13.752 6.793 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 9 ATOM 19186 H HB3 . ALA A 1 52 ? 5.011 -14.344 5.689 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 9 ATOM 19187 N N . PHE A 1 53 ? 3.044 -10.686 4.635 1.00 0.00 ? ? ? ? ? 53 PHE A N 9 ATOM 19188 C CA . PHE A 1 53 ? 3.251 -9.298 4.258 1.00 0.00 ? ? ? ? ? 53 PHE A CA 9 ATOM 19189 C C . PHE A 1 53 ? 3.226 -8.387 5.488 1.00 0.00 ? ? ? ? ? 53 PHE A C 9 ATOM 19190 O O . PHE A 1 53 ? 2.726 -8.776 6.542 1.00 0.00 ? ? ? ? ? 53 PHE A O 9 ATOM 19191 C CB . PHE A 1 53 ? 2.100 -8.911 3.328 1.00 0.00 ? ? ? ? ? 53 PHE A CB 9 ATOM 19192 C CG . PHE A 1 53 ? 0.751 -8.761 4.035 1.00 0.00 ? ? ? ? ? 53 PHE A CG 9 ATOM 19193 C CD1 . PHE A 1 53 ? 0.420 -7.581 4.626 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 9 ATOM 19194 C CD2 . PHE A 1 53 ? -0.116 -9.808 4.074 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 9 ATOM 19195 C CE1 . PHE A 1 53 ? -0.831 -7.442 5.282 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 9 ATOM 19196 C CE2 . PHE A 1 53 ? -1.368 -9.669 4.731 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 9 ATOM 19197 C CZ . PHE A 1 53 ? -1.699 -8.489 5.321 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 9 ATOM 19198 H H . PHE A 1 53 ? 2.205 -10.864 5.149 1.00 0.00 ? ? ? ? ? 53 PHE A H 9 ATOM 19199 H HA . PHE A 1 53 ? 4.229 -9.235 3.781 1.00 0.00 ? ? ? ? ? 53 PHE A HA 9 ATOM 19200 H HB2 . PHE A 1 53 ? 2.346 -7.970 2.835 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 9 ATOM 19201 H HB3 . PHE A 1 53 ? 2.007 -9.666 2.547 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 9 ATOM 19202 H HD1 . PHE A 1 53 ? 1.115 -6.742 4.595 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 9 ATOM 19203 H HD2 . PHE A 1 53 ? 0.149 -10.753 3.601 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 9 ATOM 19204 H HE1 . PHE A 1 53 ? -1.097 -6.497 5.755 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 9 ATOM 19205 H HE2 . PHE A 1 53 ? -2.063 -10.508 4.761 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 9 ATOM 19206 H HZ . PHE A 1 53 ? -2.659 -8.382 5.825 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 9 ATOM 19207 N N . LYS A 1 54 ? 3.772 -7.193 5.311 1.00 0.00 ? ? ? ? ? 54 LYS A N 9 ATOM 19208 C CA . LYS A 1 54 ? 3.819 -6.224 6.392 1.00 0.00 ? ? ? ? ? 54 LYS A CA 9 ATOM 19209 C C . LYS A 1 54 ? 3.875 -4.813 5.805 1.00 0.00 ? ? ? ? ? 54 LYS A C 9 ATOM 19210 O O . LYS A 1 54 ? 4.435 -4.606 4.729 1.00 0.00 ? ? ? ? ? 54 LYS A O 9 ATOM 19211 C CB . LYS A 1 54 ? 4.974 -6.540 7.345 1.00 0.00 ? ? ? ? ? 54 LYS A CB 9 ATOM 19212 C CG . LYS A 1 54 ? 4.643 -7.747 8.226 1.00 0.00 ? ? ? ? ? 54 LYS A CG 9 ATOM 19213 C CD . LYS A 1 54 ? 5.622 -7.856 9.397 1.00 0.00 ? ? ? ? ? 54 LYS A CD 9 ATOM 19214 C CE . LYS A 1 54 ? 4.893 -7.727 10.735 1.00 0.00 ? ? ? ? ? 54 LYS A CE 9 ATOM 19215 N NZ . LYS A 1 54 ? 5.139 -6.396 11.334 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 9 ATOM 19216 H H . LYS A 1 54 ? 4.176 -6.885 4.450 1.00 0.00 ? ? ? ? ? 54 LYS A H 9 ATOM 19217 H HA . LYS A 1 54 ? 2.895 -6.325 6.961 1.00 0.00 ? ? ? ? ? 54 LYS A HA 9 ATOM 19218 H HB2 . LYS A 1 54 ? 5.879 -6.741 6.772 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 9 ATOM 19219 H HB3 . LYS A 1 54 ? 5.180 -5.673 7.973 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 9 ATOM 19220 H HG2 . LYS A 1 54 ? 3.625 -7.656 8.606 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 9 ATOM 19221 H HG3 . LYS A 1 54 ? 4.681 -8.658 7.629 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 9 ATOM 19222 H HD2 . LYS A 1 54 ? 6.143 -8.812 9.352 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 9 ATOM 19223 H HD3 . LYS A 1 54 ? 6.380 -7.077 9.315 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 9 ATOM 19224 H HE2 . LYS A 1 54 ? 3.823 -7.874 10.589 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 9 ATOM 19225 H HE3 . LYS A 1 54 ? 5.231 -8.507 11.417 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 9 ATOM 19226 H HZ1 . LYS A 1 54 ? 4.906 -6.420 12.306 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 9 ATOM 19227 H HZ2 . LYS A 1 54 ? 6.104 -6.156 11.228 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 9 ATOM 19228 H HZ3 . LYS A 1 54 ? 4.573 -5.713 10.873 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 9 ATOM 19229 N N . VAL A 1 55 ? 3.288 -3.877 6.537 1.00 0.00 ? ? ? ? ? 55 VAL A N 9 ATOM 19230 C CA . VAL A 1 55 ? 3.264 -2.491 6.101 1.00 0.00 ? ? ? ? ? 55 VAL A CA 9 ATOM 19231 C C . VAL A 1 55 ? 3.921 -1.614 7.170 1.00 0.00 ? ? ? ? ? 55 VAL A C 9 ATOM 19232 O O . VAL A 1 55 ? 3.404 -1.490 8.279 1.00 0.00 ? ? ? ? ? 55 VAL A O 9 ATOM 19233 C CB . VAL A 1 55 ? 1.830 -2.068 5.780 1.00 0.00 ? ? ? ? ? 55 VAL A CB 9 ATOM 19234 C CG1 . VAL A 1 55 ? 1.759 -0.576 5.448 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 9 ATOM 19235 C CG2 . VAL A 1 55 ? 1.252 -2.911 4.641 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 9 ATOM 19236 H H . VAL A 1 55 ? 2.835 -4.054 7.410 1.00 0.00 ? ? ? ? ? 55 VAL A H 9 ATOM 19237 H HA . VAL A 1 55 ? 3.850 -2.425 5.184 1.00 0.00 ? ? ? ? ? 55 VAL A HA 9 ATOM 19238 H HB . VAL A 1 55 ? 1.222 -2.243 6.667 1.00 0.00 ? ? ? ? ? 55 VAL A HB 9 ATOM 19239 H HG11 . VAL A 1 55 ? 2.286 -0.386 4.513 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 9 ATOM 19240 H HG12 . VAL A 1 55 ? 0.717 -0.275 5.346 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 9 ATOM 19241 H HG13 . VAL A 1 55 ? 2.226 -0.004 6.250 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 9 ATOM 19242 H HG21 . VAL A 1 55 ? 2.041 -3.523 4.205 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 9 ATOM 19243 H HG22 . VAL A 1 55 ? 0.464 -3.556 5.029 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 9 ATOM 19244 H HG23 . VAL A 1 55 ? 0.839 -2.253 3.875 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 9 ATOM 19245 N N . ARG A 1 56 ? 5.050 -1.029 6.797 1.00 0.00 ? ? ? ? ? 56 ARG A N 9 ATOM 19246 C CA . ARG A 1 56 ? 5.782 -0.168 7.710 1.00 0.00 ? ? ? ? ? 56 ARG A CA 9 ATOM 19247 C C . ARG A 1 56 ? 5.929 1.234 7.114 1.00 0.00 ? ? ? ? ? 56 ARG A C 9 ATOM 19248 O O . ARG A 1 56 ? 6.079 1.385 5.903 1.00 0.00 ? ? ? ? ? 56 ARG A O 9 ATOM 19249 C CB . ARG A 1 56 ? 7.172 -0.736 8.008 1.00 0.00 ? ? ? ? ? 56 ARG A CB 9 ATOM 19250 C CG . ARG A 1 56 ? 7.975 0.218 8.895 1.00 0.00 ? ? ? ? ? 56 ARG A CG 9 ATOM 19251 C CD . ARG A 1 56 ? 9.060 0.934 8.088 1.00 0.00 ? ? ? ? ? 56 ARG A CD 9 ATOM 19252 N NE . ARG A 1 56 ? 10.271 1.116 8.919 1.00 0.00 ? ? ? ? ? 56 ARG A NE 9 ATOM 19253 C CZ . ARG A 1 56 ? 11.308 1.892 8.576 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 9 ATOM 19254 N NH1 . ARG A 1 56 ? 11.288 2.562 7.416 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 9 ATOM 19255 N NH2 . ARG A 1 56 ? 12.366 1.997 9.392 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 9 ATOM 19256 H H . ARG A 1 56 ? 5.463 -1.136 5.893 1.00 0.00 ? ? ? ? ? 56 ARG A H 9 ATOM 19257 H HA . ARG A 1 56 ? 5.180 -0.147 8.618 1.00 0.00 ? ? ? ? ? 56 ARG A HA 9 ATOM 19258 H HB2 . ARG A 1 56 ? 7.075 -1.703 8.501 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 9 ATOM 19259 H HB3 . ARG A 1 56 ? 7.707 -0.907 7.074 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 9 ATOM 19260 H HG2 . ARG A 1 56 ? 7.306 0.952 9.344 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 9 ATOM 19261 H HG3 . ARG A 1 56 ? 8.432 -0.339 9.713 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 9 ATOM 19262 H HD2 . ARG A 1 56 ? 9.304 0.356 7.197 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 9 ATOM 19263 H HD3 . ARG A 1 56 ? 8.693 1.902 7.749 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 9 ATOM 19264 H HE . ARG A 1 56 ? 10.319 0.629 9.792 1.00 0.00 ? ? ? ? ? 56 ARG A HE 9 ATOM 19265 H HH11 . ARG A 1 56 ? 10.499 2.484 6.807 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 9 ATOM 19266 H HH12 . ARG A 1 56 ? 12.062 3.141 7.160 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 9 ATOM 19267 H HH21 . ARG A 1 56 ? 12.381 1.496 10.258 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 9 ATOM 19268 H HH22 . ARG A 1 56 ? 13.140 2.576 9.136 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 9 ATOM 19269 N N . THR A 1 57 ? 5.880 2.224 7.993 1.00 0.00 ? ? ? ? ? 57 THR A N 9 ATOM 19270 C CA . THR A 1 57 ? 6.005 3.608 7.569 1.00 0.00 ? ? ? ? ? 57 THR A CA 9 ATOM 19271 C C . THR A 1 57 ? 6.916 4.379 8.527 1.00 0.00 ? ? ? ? ? 57 THR A C 9 ATOM 19272 O O . THR A 1 57 ? 7.252 3.885 9.602 1.00 0.00 ? ? ? ? ? 57 THR A O 9 ATOM 19273 C CB . THR A 1 57 ? 4.598 4.199 7.462 1.00 0.00 ? ? ? ? ? 57 THR A CB 9 ATOM 19274 O OG1 . THR A 1 57 ? 4.820 5.595 7.286 1.00 0.00 ? ? ? ? ? 57 THR A OG1 9 ATOM 19275 C CG2 . THR A 1 57 ? 3.822 4.108 8.778 1.00 0.00 ? ? ? ? ? 57 THR A CG2 9 ATOM 19276 H H . THR A 1 57 ? 5.757 2.092 8.977 1.00 0.00 ? ? ? ? ? 57 THR A H 9 ATOM 19277 H HA . THR A 1 57 ? 6.483 3.625 6.590 1.00 0.00 ? ? ? ? ? 57 THR A HA 9 ATOM 19278 H HB . THR A 1 57 ? 4.041 3.732 6.649 1.00 0.00 ? ? ? ? ? 57 THR A HB 9 ATOM 19279 H HG1 . THR A 1 57 ? 4.797 5.825 6.313 1.00 0.00 ? ? ? ? ? 57 THR A HG1 9 ATOM 19280 H HG21 . THR A 1 57 ? 4.509 4.241 9.614 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 9 ATOM 19281 H HG22 . THR A 1 57 ? 3.061 4.887 8.805 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 9 ATOM 19282 H HG23 . THR A 1 57 ? 3.345 3.131 8.851 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 9 ATOM 19283 N N . THR A 1 58 ? 7.290 5.576 8.102 1.00 0.00 ? ? ? ? ? 58 THR A N 9 ATOM 19284 C CA . THR A 1 58 ? 8.155 6.420 8.908 1.00 0.00 ? ? ? ? ? 58 THR A CA 9 ATOM 19285 C C . THR A 1 58 ? 7.349 7.116 10.007 1.00 0.00 ? ? ? ? ? 58 THR A C 9 ATOM 19286 O O . THR A 1 58 ? 7.889 7.922 10.763 1.00 0.00 ? ? ? ? ? 58 THR A O 9 ATOM 19287 C CB . THR A 1 58 ? 8.872 7.394 7.971 1.00 0.00 ? ? ? ? ? 58 THR A CB 9 ATOM 19288 O OG1 . THR A 1 58 ? 7.863 8.331 7.606 1.00 0.00 ? ? ? ? ? 58 THR A OG1 9 ATOM 19289 C CG2 . THR A 1 58 ? 9.274 6.743 6.647 1.00 0.00 ? ? ? ? ? 58 THR A CG2 9 ATOM 19290 H H . THR A 1 58 ? 7.012 5.971 7.226 1.00 0.00 ? ? ? ? ? 58 THR A H 9 ATOM 19291 H HA . THR A 1 58 ? 8.889 5.785 9.404 1.00 0.00 ? ? ? ? ? 58 THR A HA 9 ATOM 19292 H HB . THR A 1 58 ? 9.736 7.843 8.463 1.00 0.00 ? ? ? ? ? 58 THR A HB 9 ATOM 19293 H HG1 . THR A 1 58 ? 7.209 7.903 6.982 1.00 0.00 ? ? ? ? ? 58 THR A HG1 9 ATOM 19294 H HG21 . THR A 1 58 ? 9.101 5.669 6.702 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 9 ATOM 19295 H HG22 . THR A 1 58 ? 8.678 7.166 5.838 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 9 ATOM 19296 H HG23 . THR A 1 58 ? 10.331 6.931 6.455 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 9 ATOM 19297 N N . ALA A 1 59 ? 6.068 6.779 10.060 1.00 0.00 ? ? ? ? ? 59 ALA A N 9 ATOM 19298 C CA . ALA A 1 59 ? 5.182 7.362 11.053 1.00 0.00 ? ? ? ? ? 59 ALA A CA 9 ATOM 19299 C C . ALA A 1 59 ? 4.070 6.365 11.385 1.00 0.00 ? ? ? ? ? 59 ALA A C 9 ATOM 19300 O O . ALA A 1 59 ? 2.938 6.516 10.926 1.00 0.00 ? ? ? ? ? 59 ALA A O 9 ATOM 19301 C CB . ALA A 1 59 ? 4.636 8.693 10.532 1.00 0.00 ? ? ? ? ? 59 ALA A CB 9 ATOM 19302 H H . ALA A 1 59 ? 5.637 6.123 9.441 1.00 0.00 ? ? ? ? ? 59 ALA A H 9 ATOM 19303 H HA . ALA A 1 59 ? 5.769 7.551 11.952 1.00 0.00 ? ? ? ? ? 59 ALA A HA 9 ATOM 19304 H HB1 . ALA A 1 59 ? 4.580 9.408 11.352 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 9 ATOM 19305 H HB2 . ALA A 1 59 ? 5.298 9.079 9.757 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 9 ATOM 19306 H HB3 . ALA A 1 59 ? 3.640 8.539 10.116 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 9 ATOM 19307 N N . PRO A 1 60 ? 4.440 5.341 12.200 1.00 0.00 ? ? ? ? ? 60 PRO A N 9 ATOM 19308 C CA . PRO A 1 60 ? 3.486 4.320 12.599 1.00 0.00 ? ? ? ? ? 60 PRO A CA 9 ATOM 19309 C C . PRO A 1 60 ? 2.517 4.856 13.654 1.00 0.00 ? ? ? ? ? 60 PRO A C 9 ATOM 19310 O O . PRO A 1 60 ? 1.381 4.396 13.750 1.00 0.00 ? ? ? ? ? 60 PRO A O 9 ATOM 19311 C CB . PRO A 1 60 ? 4.336 3.165 13.104 1.00 0.00 ? ? ? ? ? 60 PRO A CB 9 ATOM 19312 C CG . PRO A 1 60 ? 5.704 3.754 13.405 1.00 0.00 ? ? ? ? ? 60 PRO A CG 9 ATOM 19313 C CD . PRO A 1 60 ? 5.771 5.130 12.762 1.00 0.00 ? ? ? ? ? 60 PRO A CD 9 ATOM 19314 H HA . PRO A 1 60 ? 2.920 4.050 11.820 1.00 0.00 ? ? ? ? ? 60 PRO A HA 9 ATOM 19315 H HB2 . PRO A 1 60 ? 3.898 2.720 13.997 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 9 ATOM 19316 H HB3 . PRO A 1 60 ? 4.406 2.375 12.356 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 9 ATOM 19317 H HG2 . PRO A 1 60 ? 5.860 3.828 14.481 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 9 ATOM 19318 H HG3 . PRO A 1 60 ? 6.492 3.111 13.012 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 9 ATOM 19319 H HD2 . PRO A 1 60 ? 6.017 5.898 13.495 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 9 ATOM 19320 H HD3 . PRO A 1 60 ? 6.538 5.170 11.989 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 9 ATOM 19321 N N . GLU A 1 61 ? 3.003 5.822 14.420 1.00 0.00 ? ? ? ? ? 61 GLU A N 9 ATOM 19322 C CA . GLU A 1 61 ? 2.194 6.426 15.466 1.00 0.00 ? ? ? ? ? 61 GLU A CA 9 ATOM 19323 C C . GLU A 1 61 ? 1.404 7.611 14.907 1.00 0.00 ? ? ? ? ? 61 GLU A C 9 ATOM 19324 O O . GLU A 1 61 ? 0.784 8.360 15.662 1.00 0.00 ? ? ? ? ? 61 GLU A O 9 ATOM 19325 C CB . GLU A 1 61 ? 3.060 6.855 16.651 1.00 0.00 ? ? ? ? ? 61 GLU A CB 9 ATOM 19326 C CG . GLU A 1 61 ? 3.910 8.077 16.296 1.00 0.00 ? ? ? ? ? 61 GLU A CG 9 ATOM 19327 C CD . GLU A 1 61 ? 4.794 8.491 17.474 1.00 0.00 ? ? ? ? ? 61 GLU A CD 9 ATOM 19328 O OE1 . GLU A 1 61 ? 4.266 8.490 18.608 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 9 ATOM 19329 O OE2 . GLU A 1 61 ? 5.977 8.798 17.215 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 9 ATOM 19330 H H . GLU A 1 61 ? 3.928 6.191 14.336 1.00 0.00 ? ? ? ? ? 61 GLU A H 9 ATOM 19331 H HA . GLU A 1 61 ? 1.507 5.643 15.789 1.00 0.00 ? ? ? ? ? 61 GLU A HA 9 ATOM 19332 H HB2 . GLU A 1 61 ? 2.425 7.085 17.506 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 9 ATOM 19333 H HB3 . GLU A 1 61 ? 3.709 6.030 16.949 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 9 ATOM 19334 H HG2 . GLU A 1 61 ? 4.533 7.852 15.431 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 9 ATOM 19335 H HG3 . GLU A 1 61 ? 3.260 8.906 16.015 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 9 ATOM 19336 N N . LYS A 1 62 ? 1.451 7.745 13.590 1.00 0.00 ? ? ? ? ? 62 LYS A N 9 ATOM 19337 C CA . LYS A 1 62 ? 0.748 8.827 12.921 1.00 0.00 ? ? ? ? ? 62 LYS A CA 9 ATOM 19338 C C . LYS A 1 62 ? -0.278 8.239 11.950 1.00 0.00 ? ? ? ? ? 62 LYS A C 9 ATOM 19339 O O . LYS A 1 62 ? -1.426 8.678 11.913 1.00 0.00 ? ? ? ? ? 62 LYS A O 9 ATOM 19340 C CB . LYS A 1 62 ? 1.741 9.785 12.262 1.00 0.00 ? ? ? ? ? 62 LYS A CB 9 ATOM 19341 C CG . LYS A 1 62 ? 2.466 10.631 13.310 1.00 0.00 ? ? ? ? ? 62 LYS A CG 9 ATOM 19342 C CD . LYS A 1 62 ? 3.388 11.656 12.646 1.00 0.00 ? ? ? ? ? 62 LYS A CD 9 ATOM 19343 C CE . LYS A 1 62 ? 4.627 11.916 13.504 1.00 0.00 ? ? ? ? ? 62 LYS A CE 9 ATOM 19344 N NZ . LYS A 1 62 ? 4.699 13.342 13.894 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 9 ATOM 19345 H H . LYS A 1 62 ? 1.957 7.132 12.983 1.00 0.00 ? ? ? ? ? 62 LYS A H 9 ATOM 19346 H HA . LYS A 1 62 ? 0.215 9.391 13.686 1.00 0.00 ? ? ? ? ? 62 LYS A HA 9 ATOM 19347 H HB2 . LYS A 1 62 ? 2.469 9.218 11.681 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 9 ATOM 19348 H HB3 . LYS A 1 62 ? 1.215 10.436 11.564 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 9 ATOM 19349 H HG2 . LYS A 1 62 ? 1.736 11.145 13.936 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 9 ATOM 19350 H HG3 . LYS A 1 62 ? 3.048 9.984 13.966 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 9 ATOM 19351 H HD2 . LYS A 1 62 ? 3.691 11.295 11.663 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 9 ATOM 19352 H HD3 . LYS A 1 62 ? 2.847 12.589 12.490 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 9 ATOM 19353 H HE2 . LYS A 1 62 ? 4.597 11.290 14.396 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 9 ATOM 19354 H HE3 . LYS A 1 62 ? 5.525 11.638 12.951 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 9 ATOM 19355 H HZ1 . LYS A 1 62 ? 4.085 13.507 14.666 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 9 ATOM 19356 H HZ2 . LYS A 1 62 ? 5.636 13.569 14.158 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 9 ATOM 19357 H HZ3 . LYS A 1 62 ? 4.422 13.913 13.120 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 9 ATOM 19358 N N . TYR A 1 63 ? 0.174 7.254 11.187 1.00 0.00 ? ? ? ? ? 63 TYR A N 9 ATOM 19359 C CA . TYR A 1 63 ? -0.690 6.602 10.218 1.00 0.00 ? ? ? ? ? 63 TYR A CA 9 ATOM 19360 C C . TYR A 1 63 ? -1.118 5.218 10.709 1.00 0.00 ? ? ? ? ? 63 TYR A C 9 ATOM 19361 O O . TYR A 1 63 ? -0.282 4.336 10.900 1.00 0.00 ? ? ? ? ? 63 TYR A O 9 ATOM 19362 C CB . TYR A 1 63 ? 0.147 6.442 8.947 1.00 0.00 ? ? ? ? ? 63 TYR A CB 9 ATOM 19363 C CG . TYR A 1 63 ? 0.783 7.743 8.453 1.00 0.00 ? ? ? ? ? 63 TYR A CG 9 ATOM 19364 C CD1 . TYR A 1 63 ? 2.157 7.864 8.403 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 9 ATOM 19365 C CD2 . TYR A 1 63 ? -0.017 8.795 8.057 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 9 ATOM 19366 C CE1 . TYR A 1 63 ? 2.755 9.089 7.938 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 9 ATOM 19367 C CE2 . TYR A 1 63 ? 0.581 10.020 7.592 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 9 ATOM 19368 C CZ . TYR A 1 63 ? 1.938 10.106 7.555 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 9 ATOM 19369 O OH . TYR A 1 63 ? 2.503 11.262 7.116 1.00 0.00 ? ? ? ? ? 63 TYR A OH 9 ATOM 19370 H H . TYR A 1 63 ? 1.110 6.903 11.223 1.00 0.00 ? ? ? ? ? 63 TYR A H 9 ATOM 19371 H HA . TYR A 1 63 ? -1.576 7.223 10.085 1.00 0.00 ? ? ? ? ? 63 TYR A HA 9 ATOM 19372 H HB2 . TYR A 1 63 ? 0.935 5.712 9.133 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 9 ATOM 19373 H HB3 . TYR A 1 63 ? -0.484 6.035 8.157 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 9 ATOM 19374 H HD1 . TYR A 1 63 ? 2.789 7.033 8.716 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 9 ATOM 19375 H HD2 . TYR A 1 63 ? -1.103 8.699 8.096 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 9 ATOM 19376 H HE1 . TYR A 1 63 ? 3.839 9.198 7.894 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 9 ATOM 19377 H HE2 . TYR A 1 63 ? -0.039 10.858 7.276 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 9 ATOM 19378 H HH . TYR A 1 63 ? 2.369 11.355 6.129 1.00 0.00 ? ? ? ? ? 63 TYR A HH 9 ATOM 19379 N N . ARG A 1 64 ? -2.421 5.070 10.901 1.00 0.00 ? ? ? ? ? 64 ARG A N 9 ATOM 19380 C CA . ARG A 1 64 ? -2.971 3.809 11.367 1.00 0.00 ? ? ? ? ? 64 ARG A CA 9 ATOM 19381 C C . ARG A 1 64 ? -3.086 2.819 10.206 1.00 0.00 ? ? ? ? ? 64 ARG A C 9 ATOM 19382 O O . ARG A 1 64 ? -3.961 2.958 9.352 1.00 0.00 ? ? ? ? ? 64 ARG A O 9 ATOM 19383 C CB . ARG A 1 64 ? -4.350 4.008 11.997 1.00 0.00 ? ? ? ? ? 64 ARG A CB 9 ATOM 19384 C CG . ARG A 1 64 ? -4.580 3.017 13.140 1.00 0.00 ? ? ? ? ? 64 ARG A CG 9 ATOM 19385 C CD . ARG A 1 64 ? -5.463 1.853 12.687 1.00 0.00 ? ? ? ? ? 64 ARG A CD 9 ATOM 19386 N NE . ARG A 1 64 ? -6.882 2.149 12.983 1.00 0.00 ? ? ? ? ? 64 ARG A NE 9 ATOM 19387 C CZ . ARG A 1 64 ? -7.396 2.205 14.219 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 9 ATOM 19388 N NH1 . ARG A 1 64 ? -6.610 1.986 15.282 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 9 ATOM 19389 N NH2 . ARG A 1 64 ? -8.696 2.481 14.392 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 9 ATOM 19390 H H . ARG A 1 64 ? -3.095 5.793 10.744 1.00 0.00 ? ? ? ? ? 64 ARG A H 9 ATOM 19391 H HA . ARG A 1 64 ? -2.261 3.455 12.115 1.00 0.00 ? ? ? ? ? 64 ARG A HA 9 ATOM 19392 H HB2 . ARG A 1 64 ? -4.439 5.028 12.372 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 9 ATOM 19393 H HB3 . ARG A 1 64 ? -5.123 3.879 11.239 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 9 ATOM 19394 H HG2 . ARG A 1 64 ? -3.622 2.636 13.493 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 9 ATOM 19395 H HG3 . ARG A 1 64 ? -5.049 3.528 13.981 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 9 ATOM 19396 H HD2 . ARG A 1 64 ? -5.333 1.682 11.618 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 9 ATOM 19397 H HD3 . ARG A 1 64 ? -5.160 0.937 13.195 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 9 ATOM 19398 H HE . ARG A 1 64 ? -7.497 2.317 12.212 1.00 0.00 ? ? ? ? ? 64 ARG A HE 9 ATOM 19399 H HH11 . ARG A 1 64 ? -5.640 1.781 15.153 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 9 ATOM 19400 H HH12 . ARG A 1 64 ? -6.994 2.028 16.205 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 9 ATOM 19401 H HH21 . ARG A 1 64 ? -9.283 2.644 13.599 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 9 ATOM 19402 H HH22 . ARG A 1 64 ? -9.080 2.523 15.315 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 9 ATOM 19403 N N . VAL A 1 65 ? -2.191 1.842 10.212 1.00 0.00 ? ? ? ? ? 65 VAL A N 9 ATOM 19404 C CA . VAL A 1 65 ? -2.181 0.830 9.170 1.00 0.00 ? ? ? ? ? 65 VAL A CA 9 ATOM 19405 C C . VAL A 1 65 ? -2.765 -0.472 9.724 1.00 0.00 ? ? ? ? ? 65 VAL A C 9 ATOM 19406 O O . VAL A 1 65 ? -2.373 -0.924 10.798 1.00 0.00 ? ? ? ? ? 65 VAL A O 9 ATOM 19407 C CB . VAL A 1 65 ? -0.765 0.662 8.616 1.00 0.00 ? ? ? ? ? 65 VAL A CB 9 ATOM 19408 C CG1 . VAL A 1 65 ? -0.779 -0.128 7.306 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 9 ATOM 19409 C CG2 . VAL A 1 65 ? -0.084 2.020 8.431 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 9 ATOM 19410 H H . VAL A 1 65 ? -1.483 1.737 10.910 1.00 0.00 ? ? ? ? ? 65 VAL A H 9 ATOM 19411 H HA . VAL A 1 65 ? -2.820 1.184 8.361 1.00 0.00 ? ? ? ? ? 65 VAL A HA 9 ATOM 19412 H HB . VAL A 1 65 ? -0.186 0.094 9.344 1.00 0.00 ? ? ? ? ? 65 VAL A HB 9 ATOM 19413 H HG11 . VAL A 1 65 ? -0.725 0.563 6.464 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 9 ATOM 19414 H HG12 . VAL A 1 65 ? 0.078 -0.801 7.278 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 9 ATOM 19415 H HG13 . VAL A 1 65 ? -1.699 -0.708 7.241 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 9 ATOM 19416 H HG21 . VAL A 1 65 ? -0.227 2.623 9.327 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 9 ATOM 19417 H HG22 . VAL A 1 65 ? 0.982 1.871 8.259 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 9 ATOM 19418 H HG23 . VAL A 1 65 ? -0.523 2.532 7.574 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 9 ATOM 19419 N N . LYS A 1 66 ? -3.692 -1.037 8.965 1.00 0.00 ? ? ? ? ? 66 LYS A N 9 ATOM 19420 C CA . LYS A 1 66 ? -4.334 -2.277 9.367 1.00 0.00 ? ? ? ? ? 66 LYS A CA 9 ATOM 19421 C C . LYS A 1 66 ? -5.019 -2.908 8.153 1.00 0.00 ? ? ? ? ? 66 LYS A C 9 ATOM 19422 O O . LYS A 1 66 ? -5.780 -2.245 7.450 1.00 0.00 ? ? ? ? ? 66 LYS A O 9 ATOM 19423 C CB . LYS A 1 66 ? -5.275 -2.036 10.548 1.00 0.00 ? ? ? ? ? 66 LYS A CB 9 ATOM 19424 C CG . LYS A 1 66 ? -5.540 -3.334 11.312 1.00 0.00 ? ? ? ? ? 66 LYS A CG 9 ATOM 19425 C CD . LYS A 1 66 ? -6.554 -4.209 10.572 1.00 0.00 ? ? ? ? ? 66 LYS A CD 9 ATOM 19426 C CE . LYS A 1 66 ? -7.804 -3.407 10.203 1.00 0.00 ? ? ? ? ? 66 LYS A CE 9 ATOM 19427 N NZ . LYS A 1 66 ? -8.963 -4.309 10.021 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 9 ATOM 19428 H H . LYS A 1 66 ? -4.006 -0.663 8.092 1.00 0.00 ? ? ? ? ? 66 LYS A H 9 ATOM 19429 H HA . LYS A 1 66 ? -3.551 -2.953 9.711 1.00 0.00 ? ? ? ? ? 66 LYS A HA 9 ATOM 19430 H HB2 . LYS A 1 66 ? -4.840 -1.296 11.220 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 9 ATOM 19431 H HB3 . LYS A 1 66 ? -6.218 -1.622 10.188 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 9 ATOM 19432 H HG2 . LYS A 1 66 ? -4.607 -3.882 11.440 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 9 ATOM 19433 H HG3 . LYS A 1 66 ? -5.914 -3.103 12.310 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 9 ATOM 19434 H HD2 . LYS A 1 66 ? -6.098 -4.616 9.669 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 9 ATOM 19435 H HD3 . LYS A 1 66 ? -6.833 -5.057 11.198 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 9 ATOM 19436 H HE2 . LYS A 1 66 ? -8.021 -2.680 10.985 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 9 ATOM 19437 H HE3 . LYS A 1 66 ? -7.625 -2.846 9.286 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 9 ATOM 19438 H HZ1 . LYS A 1 66 ? -8.724 -5.033 9.374 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 9 ATOM 19439 H HZ2 . LYS A 1 66 ? -9.210 -4.716 10.900 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 9 ATOM 19440 H HZ3 . LYS A 1 66 ? -9.739 -3.787 9.665 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 9 ATOM 19441 N N . PRO A 1 67 ? -4.717 -4.217 7.938 1.00 0.00 ? ? ? ? ? 67 PRO A N 9 ATOM 19442 C CA . PRO A 1 67 ? -3.807 -4.929 8.818 1.00 0.00 ? ? ? ? ? 67 PRO A CA 9 ATOM 19443 C C . PRO A 1 67 ? -2.357 -4.516 8.557 1.00 0.00 ? ? ? ? ? 67 PRO A C 9 ATOM 19444 O O . PRO A 1 67 ? -1.964 -4.307 7.411 1.00 0.00 ? ? ? ? ? 67 PRO A O 9 ATOM 19445 C CB . PRO A 1 67 ? -4.064 -6.402 8.542 1.00 0.00 ? ? ? ? ? 67 PRO A CB 9 ATOM 19446 C CG . PRO A 1 67 ? -4.768 -6.456 7.196 1.00 0.00 ? ? ? ? ? 67 PRO A CG 9 ATOM 19447 C CD . PRO A 1 67 ? -5.233 -5.050 6.856 1.00 0.00 ? ? ? ? ? 67 PRO A CD 9 ATOM 19448 H HA . PRO A 1 67 ? -3.991 -4.693 9.772 1.00 0.00 ? ? ? ? ? 67 PRO A HA 9 ATOM 19449 H HB2 . PRO A 1 67 ? -3.130 -6.963 8.517 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 9 ATOM 19450 H HB3 . PRO A 1 67 ? -4.681 -6.844 9.324 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 9 ATOM 19451 H HG2 . PRO A 1 67 ? -4.093 -6.832 6.427 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 9 ATOM 19452 H HG3 . PRO A 1 67 ? -5.616 -7.140 7.237 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 9 ATOM 19453 H HD2 . PRO A 1 67 ? -4.846 -4.728 5.889 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 9 ATOM 19454 H HD3 . PRO A 1 67 ? -6.320 -4.996 6.798 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 9 ATOM 19455 N N . SER A 1 68 ? -1.601 -4.411 9.641 1.00 0.00 ? ? ? ? ? 68 SER A N 9 ATOM 19456 C CA . SER A 1 68 ? -0.203 -4.027 9.544 1.00 0.00 ? ? ? ? ? 68 SER A CA 9 ATOM 19457 C C . SER A 1 68 ? 0.691 -5.194 9.966 1.00 0.00 ? ? ? ? ? 68 SER A C 9 ATOM 19458 O O . SER A 1 68 ? 1.826 -4.988 10.392 1.00 0.00 ? ? ? ? ? 68 SER A O 9 ATOM 19459 C CB . SER A 1 68 ? 0.091 -2.795 10.403 1.00 0.00 ? ? ? ? ? 68 SER A CB 9 ATOM 19460 O OG . SER A 1 68 ? -0.026 -3.076 11.795 1.00 0.00 ? ? ? ? ? 68 SER A OG 9 ATOM 19461 H H . SER A 1 68 ? -1.928 -4.583 10.570 1.00 0.00 ? ? ? ? ? 68 SER A H 9 ATOM 19462 H HA . SER A 1 68 ? -0.043 -3.782 8.493 1.00 0.00 ? ? ? ? ? 68 SER A HA 9 ATOM 19463 H HB2 . SER A 1 68 ? 1.097 -2.436 10.189 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 9 ATOM 19464 H HB3 . SER A 1 68 ? -0.598 -1.994 10.135 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 9 ATOM 19465 H HG . SER A 1 68 ? 0.641 -3.772 12.061 1.00 0.00 ? ? ? ? ? 68 SER A HG 9 ATOM 19466 N N . ASN A 1 69 ? 0.146 -6.394 9.832 1.00 0.00 ? ? ? ? ? 69 ASN A N 9 ATOM 19467 C CA . ASN A 1 69 ? 0.880 -7.594 10.194 1.00 0.00 ? ? ? ? ? 69 ASN A CA 9 ATOM 19468 C C . ASN A 1 69 ? 0.002 -8.821 9.938 1.00 0.00 ? ? ? ? ? 69 ASN A C 9 ATOM 19469 O O . ASN A 1 69 ? -0.975 -9.049 10.651 1.00 0.00 ? ? ? ? ? 69 ASN A O 9 ATOM 19470 C CB . ASN A 1 69 ? 1.256 -7.583 11.677 1.00 0.00 ? ? ? ? ? 69 ASN A CB 9 ATOM 19471 C CG . ASN A 1 69 ? 2.061 -8.831 12.048 1.00 0.00 ? ? ? ? ? 69 ASN A CG 9 ATOM 19472 O OD1 . ASN A 1 69 ? 2.195 -9.767 11.277 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 9 ATOM 19473 N ND2 . ASN A 1 69 ? 2.589 -8.791 13.268 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 9 ATOM 19474 H H . ASN A 1 69 ? -0.779 -6.553 9.484 1.00 0.00 ? ? ? ? ? 69 ASN A H 9 ATOM 19475 H HA . ASN A 1 69 ? 1.773 -7.583 9.570 1.00 0.00 ? ? ? ? ? 69 ASN A HA 9 ATOM 19476 H HB2 . ASN A 1 69 ? 1.839 -6.690 11.901 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 9 ATOM 19477 H HB3 . ASN A 1 69 ? 0.353 -7.536 12.285 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 9 ATOM 19478 H HD21 . ASN A 1 69 ? 2.441 -7.992 13.851 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 9 ATOM 19479 H HD22 . ASN A 1 69 ? 3.133 -9.560 13.602 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 9 ATOM 19480 N N . SER A 1 70 ? 0.380 -9.578 8.920 1.00 0.00 ? ? ? ? ? 70 SER A N 9 ATOM 19481 C CA . SER A 1 70 ? -0.360 -10.776 8.561 1.00 0.00 ? ? ? ? ? 70 SER A CA 9 ATOM 19482 C C . SER A 1 70 ? 0.184 -11.356 7.254 1.00 0.00 ? ? ? ? ? 70 SER A C 9 ATOM 19483 O O . SER A 1 70 ? 1.283 -11.008 6.827 1.00 0.00 ? ? ? ? ? 70 SER A O 9 ATOM 19484 C CB . SER A 1 70 ? -1.856 -10.479 8.428 1.00 0.00 ? ? ? ? ? 70 SER A CB 9 ATOM 19485 O OG . SER A 1 70 ? -2.652 -11.425 9.135 1.00 0.00 ? ? ? ? ? 70 SER A OG 9 ATOM 19486 H H . SER A 1 70 ? 1.176 -9.386 8.345 1.00 0.00 ? ? ? ? ? 70 SER A H 9 ATOM 19487 H HA . SER A 1 70 ? -0.201 -11.471 9.385 1.00 0.00 ? ? ? ? ? 70 SER A HA 9 ATOM 19488 H HB2 . SER A 1 70 ? -2.061 -9.477 8.805 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 9 ATOM 19489 H HB3 . SER A 1 70 ? -2.134 -10.486 7.374 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 9 ATOM 19490 H HG . SER A 1 70 ? -3.616 -11.310 8.892 1.00 0.00 ? ? ? ? ? 70 SER A HG 9 ATOM 19491 N N . SER A 1 71 ? -0.611 -12.232 6.657 1.00 0.00 ? ? ? ? ? 71 SER A N 9 ATOM 19492 C CA . SER A 1 71 ? -0.223 -12.864 5.407 1.00 0.00 ? ? ? ? ? 71 SER A CA 9 ATOM 19493 C C . SER A 1 71 ? -1.413 -12.899 4.446 1.00 0.00 ? ? ? ? ? 71 SER A C 9 ATOM 19494 O O . SER A 1 71 ? -2.546 -12.638 4.846 1.00 0.00 ? ? ? ? ? 71 SER A O 9 ATOM 19495 C CB . SER A 1 71 ? 0.307 -14.279 5.647 1.00 0.00 ? ? ? ? ? 71 SER A CB 9 ATOM 19496 O OG . SER A 1 71 ? 1.137 -14.727 4.579 1.00 0.00 ? ? ? ? ? 71 SER A OG 9 ATOM 19497 H H . SER A 1 71 ? -1.504 -12.510 7.011 1.00 0.00 ? ? ? ? ? 71 SER A H 9 ATOM 19498 H HA . SER A 1 71 ? 0.576 -12.241 5.005 1.00 0.00 ? ? ? ? ? 71 SER A HA 9 ATOM 19499 H HB2 . SER A 1 71 ? 0.873 -14.301 6.579 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 9 ATOM 19500 H HB3 . SER A 1 71 ? -0.531 -14.965 5.767 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 9 ATOM 19501 H HG . SER A 1 71 ? 0.572 -15.049 3.819 1.00 0.00 ? ? ? ? ? 71 SER A HG 9 ATOM 19502 N N . CYS A 1 72 ? -1.114 -13.223 3.197 1.00 0.00 ? ? ? ? ? 72 CYS A N 9 ATOM 19503 C CA . CYS A 1 72 ? -2.145 -13.295 2.175 1.00 0.00 ? ? ? ? ? 72 CYS A CA 9 ATOM 19504 C C . CYS A 1 72 ? -2.014 -14.638 1.454 1.00 0.00 ? ? ? ? ? 72 CYS A C 9 ATOM 19505 O O . CYS A 1 72 ? -0.957 -14.953 0.908 1.00 0.00 ? ? ? ? ? 72 CYS A O 9 ATOM 19506 C CB . CYS A 1 72 ? -2.063 -12.115 1.205 1.00 0.00 ? ? ? ? ? 72 CYS A CB 9 ATOM 19507 S SG . CYS A 1 72 ? -3.410 -12.226 -0.030 1.00 0.00 ? ? ? ? ? 72 CYS A SG 9 ATOM 19508 H H . CYS A 1 72 ? -0.189 -13.434 2.879 1.00 0.00 ? ? ? ? ? 72 CYS A H 9 ATOM 19509 H HA . CYS A 1 72 ? -3.102 -13.225 2.692 1.00 0.00 ? ? ? ? ? 72 CYS A HA 9 ATOM 19510 H HB2 . CYS A 1 72 ? -2.138 -11.176 1.753 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 9 ATOM 19511 H HB3 . CYS A 1 72 ? -1.096 -12.114 0.701 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 9 ATOM 19512 H HG . CYS A 1 72 ? -3.316 -13.539 -0.220 1.00 0.00 ? ? ? ? ? 72 CYS A HG 9 ATOM 19513 N N . ASP A 1 73 ? -3.102 -15.394 1.475 1.00 0.00 ? ? ? ? ? 73 ASP A N 9 ATOM 19514 C CA . ASP A 1 73 ? -3.121 -16.695 0.830 1.00 0.00 ? ? ? ? ? 73 ASP A CA 9 ATOM 19515 C C . ASP A 1 73 ? -2.726 -16.537 -0.640 1.00 0.00 ? ? ? ? ? 73 ASP A C 9 ATOM 19516 O O . ASP A 1 73 ? -2.786 -15.438 -1.188 1.00 0.00 ? ? ? ? ? 73 ASP A O 9 ATOM 19517 C CB . ASP A 1 73 ? -4.520 -17.314 0.879 1.00 0.00 ? ? ? ? ? 73 ASP A CB 9 ATOM 19518 C CG . ASP A 1 73 ? -4.905 -17.934 2.224 1.00 0.00 ? ? ? ? ? 73 ASP A CG 9 ATOM 19519 O OD1 . ASP A 1 73 ? -5.621 -17.245 2.982 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 9 ATOM 19520 O OD2 . ASP A 1 73 ? -4.476 -19.083 2.462 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 9 ATOM 19521 H H . ASP A 1 73 ? -3.957 -15.130 1.921 1.00 0.00 ? ? ? ? ? 73 ASP A H 9 ATOM 19522 H HA . ASP A 1 73 ? -2.411 -17.303 1.390 1.00 0.00 ? ? ? ? ? 73 ASP A HA 9 ATOM 19523 H HB2 . ASP A 1 73 ? -5.250 -16.544 0.628 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 9 ATOM 19524 H HB3 . ASP A 1 73 ? -4.589 -18.082 0.109 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 9 ATOM 19525 N N . PRO A 1 74 ? -2.319 -17.682 -1.252 1.00 0.00 ? ? ? ? ? 74 PRO A N 9 ATOM 19526 C CA . PRO A 1 74 ? -1.914 -17.681 -2.647 1.00 0.00 ? ? ? ? ? 74 PRO A CA 9 ATOM 19527 C C . PRO A 1 74 ? -3.129 -17.578 -3.571 1.00 0.00 ? ? ? ? ? 74 PRO A C 9 ATOM 19528 O O . PRO A 1 74 ? -4.127 -18.268 -3.369 1.00 0.00 ? ? ? ? ? 74 PRO A O 9 ATOM 19529 C CB . PRO A 1 74 ? -1.136 -18.973 -2.831 1.00 0.00 ? ? ? ? ? 74 PRO A CB 9 ATOM 19530 C CG . PRO A 1 74 ? -1.528 -19.866 -1.665 1.00 0.00 ? ? ? ? ? 74 PRO A CG 9 ATOM 19531 C CD . PRO A 1 74 ? -2.235 -19.002 -0.634 1.00 0.00 ? ? ? ? ? 74 PRO A CD 9 ATOM 19532 H HA . PRO A 1 74 ? -1.351 -16.878 -2.845 1.00 0.00 ? ? ? ? ? 74 PRO A HA 9 ATOM 19533 H HB2 . PRO A 1 74 ? -1.380 -19.444 -3.783 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 9 ATOM 19534 H HB3 . PRO A 1 74 ? -0.062 -18.786 -2.836 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 9 ATOM 19535 H HG2 . PRO A 1 74 ? -2.182 -20.670 -2.003 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 9 ATOM 19536 H HG3 . PRO A 1 74 ? -0.645 -20.335 -1.230 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 9 ATOM 19537 H HD2 . PRO A 1 74 ? -3.224 -19.394 -0.400 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 9 ATOM 19538 H HD3 . PRO A 1 74 ? -1.677 -18.966 0.302 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 9 ATOM 19539 N N . GLY A 1 75 ? -3.005 -16.710 -4.565 1.00 0.00 ? ? ? ? ? 75 GLY A N 9 ATOM 19540 C CA . GLY A 1 75 ? -4.081 -16.508 -5.520 1.00 0.00 ? ? ? ? ? 75 GLY A CA 9 ATOM 19541 C C . GLY A 1 75 ? -5.231 -15.719 -4.892 1.00 0.00 ? ? ? ? ? 75 GLY A C 9 ATOM 19542 O O . GLY A 1 75 ? -6.399 -15.998 -5.159 1.00 0.00 ? ? ? ? ? 75 GLY A O 9 ATOM 19543 H H . GLY A 1 75 ? -2.190 -16.153 -4.722 1.00 0.00 ? ? ? ? ? 75 GLY A H 9 ATOM 19544 H HA2 . GLY A 1 75 ? -3.702 -15.974 -6.391 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 9 ATOM 19545 H HA3 . GLY A 1 75 ? -4.446 -17.473 -5.872 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 9 ATOM 19546 N N . ALA A 1 76 ? -4.861 -14.749 -4.068 1.00 0.00 ? ? ? ? ? 76 ALA A N 9 ATOM 19547 C CA . ALA A 1 76 ? -5.847 -13.918 -3.399 1.00 0.00 ? ? ? ? ? 76 ALA A CA 9 ATOM 19548 C C . ALA A 1 76 ? -5.318 -12.486 -3.300 1.00 0.00 ? ? ? ? ? 76 ALA A C 9 ATOM 19549 O O . ALA A 1 76 ? -4.211 -12.197 -3.751 1.00 0.00 ? ? ? ? ? 76 ALA A O 9 ATOM 19550 C CB . ALA A 1 76 ? -6.174 -14.516 -2.029 1.00 0.00 ? ? ? ? ? 76 ALA A CB 9 ATOM 19551 H H . ALA A 1 76 ? -3.909 -14.529 -3.856 1.00 0.00 ? ? ? ? ? 76 ALA A H 9 ATOM 19552 H HA . ALA A 1 76 ? -6.751 -13.921 -4.008 1.00 0.00 ? ? ? ? ? 76 ALA A HA 9 ATOM 19553 H HB1 . ALA A 1 76 ? -6.439 -15.567 -2.145 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 9 ATOM 19554 H HB2 . ALA A 1 76 ? -5.304 -14.430 -1.378 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 9 ATOM 19555 H HB3 . ALA A 1 76 ? -7.012 -13.976 -1.588 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 9 ATOM 19556 N N . SER A 1 77 ? -6.134 -11.628 -2.706 1.00 0.00 ? ? ? ? ? 77 SER A N 9 ATOM 19557 C CA . SER A 1 77 ? -5.762 -10.233 -2.541 1.00 0.00 ? ? ? ? ? 77 SER A CA 9 ATOM 19558 C C . SER A 1 77 ? -6.222 -9.726 -1.173 1.00 0.00 ? ? ? ? ? 77 SER A C 9 ATOM 19559 O O . SER A 1 77 ? -7.351 -9.985 -0.759 1.00 0.00 ? ? ? ? ? 77 SER A O 9 ATOM 19560 C CB . SER A 1 77 ? -6.357 -9.369 -3.655 1.00 0.00 ? ? ? ? ? 77 SER A CB 9 ATOM 19561 O OG . SER A 1 77 ? -7.659 -9.808 -4.033 1.00 0.00 ? ? ? ? ? 77 SER A OG 9 ATOM 19562 H H . SER A 1 77 ? -7.033 -11.871 -2.341 1.00 0.00 ? ? ? ? ? 77 SER A H 9 ATOM 19563 H HA . SER A 1 77 ? -4.674 -10.214 -2.610 1.00 0.00 ? ? ? ? ? 77 SER A HA 9 ATOM 19564 H HB2 . SER A 1 77 ? -6.406 -8.332 -3.322 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 9 ATOM 19565 H HB3 . SER A 1 77 ? -5.700 -9.394 -4.524 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 9 ATOM 19566 H HG . SER A 1 77 ? -8.042 -9.191 -4.720 1.00 0.00 ? ? ? ? ? 77 SER A HG 9 ATOM 19567 N N . ILE A 1 78 ? -5.324 -9.013 -0.509 1.00 0.00 ? ? ? ? ? 78 ILE A N 9 ATOM 19568 C CA . ILE A 1 78 ? -5.624 -8.467 0.804 1.00 0.00 ? ? ? ? ? 78 ILE A CA 9 ATOM 19569 C C . ILE A 1 78 ? -5.866 -6.962 0.683 1.00 0.00 ? ? ? ? ? 78 ILE A C 9 ATOM 19570 O O . ILE A 1 78 ? -5.654 -6.379 -0.379 1.00 0.00 ? ? ? ? ? 78 ILE A O 9 ATOM 19571 C CB . ILE A 1 78 ? -4.524 -8.836 1.801 1.00 0.00 ? ? ? ? ? 78 ILE A CB 9 ATOM 19572 C CG1 . ILE A 1 78 ? -5.082 -8.931 3.223 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 9 ATOM 19573 C CG2 . ILE A 1 78 ? -3.351 -7.858 1.710 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 9 ATOM 19574 C CD1 . ILE A 1 78 ? -4.480 -10.123 3.970 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 9 ATOM 19575 H H . ILE A 1 78 ? -4.408 -8.806 -0.853 1.00 0.00 ? ? ? ? ? 78 ILE A H 9 ATOM 19576 H HA . ILE A 1 78 ? -6.544 -8.938 1.151 1.00 0.00 ? ? ? ? ? 78 ILE A HA 9 ATOM 19577 H HB . ILE A 1 78 ? -4.142 -9.822 1.539 1.00 0.00 ? ? ? ? ? 78 ILE A HB 9 ATOM 19578 H HG12 . ILE A 1 78 ? -4.864 -8.010 3.765 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 9 ATOM 19579 H HG13 . ILE A 1 78 ? -6.166 -9.030 3.186 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 9 ATOM 19580 H HG21 . ILE A 1 78 ? -2.415 -8.398 1.850 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 9 ATOM 19581 H HG22 . ILE A 1 78 ? -3.351 -7.381 0.730 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 9 ATOM 19582 H HG23 . ILE A 1 78 ? -3.451 -7.097 2.484 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 9 ATOM 19583 H HD11 . ILE A 1 78 ? -4.012 -9.775 4.891 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 9 ATOM 19584 H HD12 . ILE A 1 78 ? -5.267 -10.837 4.209 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 9 ATOM 19585 H HD13 . ILE A 1 78 ? -3.731 -10.605 3.341 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 9 ATOM 19586 N N . ASP A 1 79 ? -6.306 -6.375 1.786 1.00 0.00 ? ? ? ? ? 79 ASP A N 9 ATOM 19587 C CA . ASP A 1 79 ? -6.578 -4.948 1.817 1.00 0.00 ? ? ? ? ? 79 ASP A CA 9 ATOM 19588 C C . ASP A 1 79 ? -5.921 -4.334 3.055 1.00 0.00 ? ? ? ? ? 79 ASP A C 9 ATOM 19589 O O . ASP A 1 79 ? -6.159 -4.782 4.175 1.00 0.00 ? ? ? ? ? 79 ASP A O 9 ATOM 19590 C CB . ASP A 1 79 ? -8.082 -4.676 1.897 1.00 0.00 ? ? ? ? ? 79 ASP A CB 9 ATOM 19591 C CG . ASP A 1 79 ? -8.747 -4.325 0.565 1.00 0.00 ? ? ? ? ? 79 ASP A CG 9 ATOM 19592 O OD1 . ASP A 1 79 ? -8.011 -4.291 -0.445 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 9 ATOM 19593 O OD2 . ASP A 1 79 ? -9.977 -4.100 0.586 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 9 ATOM 19594 H H . ASP A 1 79 ? -6.476 -6.856 2.646 1.00 0.00 ? ? ? ? ? 79 ASP A H 9 ATOM 19595 H HA . ASP A 1 79 ? -6.165 -4.557 0.888 1.00 0.00 ? ? ? ? ? 79 ASP A HA 9 ATOM 19596 H HB2 . ASP A 1 79 ? -8.574 -5.556 2.311 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 9 ATOM 19597 H HB3 . ASP A 1 79 ? -8.251 -3.857 2.597 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 9 ATOM 19598 N N . ILE A 1 80 ? -5.106 -3.318 2.810 1.00 0.00 ? ? ? ? ? 80 ILE A N 9 ATOM 19599 C CA . ILE A 1 80 ? -4.412 -2.638 3.891 1.00 0.00 ? ? ? ? ? 80 ILE A CA 9 ATOM 19600 C C . ILE A 1 80 ? -4.807 -1.160 3.894 1.00 0.00 ? ? ? ? ? 80 ILE A C 9 ATOM 19601 O O . ILE A 1 80 ? -4.393 -0.401 3.019 1.00 0.00 ? ? ? ? ? 80 ILE A O 9 ATOM 19602 C CB . ILE A 1 80 ? -2.904 -2.872 3.790 1.00 0.00 ? ? ? ? ? 80 ILE A CB 9 ATOM 19603 C CG1 . ILE A 1 80 ? -2.600 -4.277 3.267 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 9 ATOM 19604 C CG2 . ILE A 1 80 ? -2.215 -2.597 5.128 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 9 ATOM 19605 C CD1 . ILE A 1 80 ? -2.984 -5.340 4.299 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 9 ATOM 19606 H H . ILE A 1 80 ? -4.918 -2.960 1.896 1.00 0.00 ? ? ? ? ? 80 ILE A H 9 ATOM 19607 H HA . ILE A 1 80 ? -4.746 -3.087 4.827 1.00 0.00 ? ? ? ? ? 80 ILE A HA 9 ATOM 19608 H HB . ILE A 1 80 ? -2.497 -2.165 3.067 1.00 0.00 ? ? ? ? ? 80 ILE A HB 9 ATOM 19609 H HG12 . ILE A 1 80 ? -3.148 -4.451 2.341 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 9 ATOM 19610 H HG13 . ILE A 1 80 ? -1.539 -4.361 3.031 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 9 ATOM 19611 H HG21 . ILE A 1 80 ? -1.704 -1.635 5.082 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 9 ATOM 19612 H HG22 . ILE A 1 80 ? -2.961 -2.574 5.922 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 9 ATOM 19613 H HG23 . ILE A 1 80 ? -1.490 -3.385 5.332 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 9 ATOM 19614 H HD11 . ILE A 1 80 ? -2.716 -4.992 5.296 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 9 ATOM 19615 H HD12 . ILE A 1 80 ? -4.058 -5.520 4.253 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 9 ATOM 19616 H HD13 . ILE A 1 80 ? -2.451 -6.266 4.082 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 9 ATOM 19617 N N . ILE A 1 81 ? -5.603 -0.795 4.889 1.00 0.00 ? ? ? ? ? 81 ILE A N 9 ATOM 19618 C CA . ILE A 1 81 ? -6.058 0.579 5.017 1.00 0.00 ? ? ? ? ? 81 ILE A CA 9 ATOM 19619 C C . ILE A 1 81 ? -4.945 1.424 5.641 1.00 0.00 ? ? ? ? ? 81 ILE A C 9 ATOM 19620 O O . ILE A 1 81 ? -4.211 0.949 6.506 1.00 0.00 ? ? ? ? ? 81 ILE A O 9 ATOM 19621 C CB . ILE A 1 81 ? -7.378 0.636 5.788 1.00 0.00 ? ? ? ? ? 81 ILE A CB 9 ATOM 19622 C CG1 . ILE A 1 81 ? -8.557 0.272 4.884 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 9 ATOM 19623 C CG2 . ILE A 1 81 ? -7.566 2.001 6.454 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 9 ATOM 19624 C CD1 . ILE A 1 81 ? -8.650 -1.243 4.687 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 9 ATOM 19625 H H . ILE A 1 81 ? -5.935 -1.419 5.597 1.00 0.00 ? ? ? ? ? 81 ILE A H 9 ATOM 19626 H HA . ILE A 1 81 ? -6.255 0.953 4.013 1.00 0.00 ? ? ? ? ? 81 ILE A HA 9 ATOM 19627 H HB . ILE A 1 81 ? -7.341 -0.108 6.585 1.00 0.00 ? ? ? ? ? 81 ILE A HB 9 ATOM 19628 H HG12 . ILE A 1 81 ? -9.484 0.642 5.322 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 9 ATOM 19629 H HG13 . ILE A 1 81 ? -8.444 0.762 3.917 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 9 ATOM 19630 H HG21 . ILE A 1 81 ? -7.263 2.787 5.762 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 9 ATOM 19631 H HG22 . ILE A 1 81 ? -8.615 2.135 6.719 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 9 ATOM 19632 H HG23 . ILE A 1 81 ? -6.955 2.054 7.354 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 9 ATOM 19633 H HD11 . ILE A 1 81 ? -8.550 -1.478 3.627 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 9 ATOM 19634 H HD12 . ILE A 1 81 ? -7.850 -1.731 5.244 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 9 ATOM 19635 H HD13 . ILE A 1 81 ? -9.614 -1.598 5.049 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 9 ATOM 19636 N N . VAL A 1 82 ? -4.855 2.662 5.176 1.00 0.00 ? ? ? ? ? 82 VAL A N 9 ATOM 19637 C CA . VAL A 1 82 ? -3.844 3.577 5.677 1.00 0.00 ? ? ? ? ? 82 VAL A CA 9 ATOM 19638 C C . VAL A 1 82 ? -4.487 4.937 5.958 1.00 0.00 ? ? ? ? ? 82 VAL A C 9 ATOM 19639 O O . VAL A 1 82 ? -4.663 5.744 5.047 1.00 0.00 ? ? ? ? ? 82 VAL A O 9 ATOM 19640 C CB . VAL A 1 82 ? -2.678 3.660 4.690 1.00 0.00 ? ? ? ? ? 82 VAL A CB 9 ATOM 19641 C CG1 . VAL A 1 82 ? -1.718 4.790 5.069 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 9 ATOM 19642 C CG2 . VAL A 1 82 ? -1.941 2.322 4.599 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 9 ATOM 19643 H H . VAL A 1 82 ? -5.456 3.040 4.472 1.00 0.00 ? ? ? ? ? 82 VAL A H 9 ATOM 19644 H HA . VAL A 1 82 ? -3.465 3.168 6.614 1.00 0.00 ? ? ? ? ? 82 VAL A HA 9 ATOM 19645 H HB . VAL A 1 82 ? -3.088 3.885 3.705 1.00 0.00 ? ? ? ? ? 82 VAL A HB 9 ATOM 19646 H HG11 . VAL A 1 82 ? -1.047 4.991 4.234 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 9 ATOM 19647 H HG12 . VAL A 1 82 ? -2.289 5.688 5.302 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 9 ATOM 19648 H HG13 . VAL A 1 82 ? -1.135 4.494 5.941 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 9 ATOM 19649 H HG21 . VAL A 1 82 ? -2.665 1.517 4.473 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 9 ATOM 19650 H HG22 . VAL A 1 82 ? -1.264 2.338 3.745 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 9 ATOM 19651 H HG23 . VAL A 1 82 ? -1.370 2.158 5.512 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 9 ATOM 19652 N N . SER A 1 83 ? -4.821 5.148 7.223 1.00 0.00 ? ? ? ? ? 83 SER A N 9 ATOM 19653 C CA . SER A 1 83 ? -5.441 6.396 7.635 1.00 0.00 ? ? ? ? ? 83 SER A CA 9 ATOM 19654 C C . SER A 1 83 ? -4.558 7.104 8.664 1.00 0.00 ? ? ? ? ? 83 SER A C 9 ATOM 19655 O O . SER A 1 83 ? -4.043 6.472 9.585 1.00 0.00 ? ? ? ? ? 83 SER A O 9 ATOM 19656 C CB . SER A 1 83 ? -6.838 6.153 8.210 1.00 0.00 ? ? ? ? ? 83 SER A CB 9 ATOM 19657 O OG . SER A 1 83 ? -7.229 7.183 9.114 1.00 0.00 ? ? ? ? ? 83 SER A OG 9 ATOM 19658 H H . SER A 1 83 ? -4.675 4.486 7.958 1.00 0.00 ? ? ? ? ? 83 SER A H 9 ATOM 19659 H HA . SER A 1 83 ? -5.522 6.992 6.726 1.00 0.00 ? ? ? ? ? 83 SER A HA 9 ATOM 19660 H HB2 . SER A 1 83 ? -7.560 6.091 7.396 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 9 ATOM 19661 H HB3 . SER A 1 83 ? -6.855 5.193 8.726 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 9 ATOM 19662 H HG . SER A 1 83 ? -6.783 8.043 8.866 1.00 0.00 ? ? ? ? ? 83 SER A HG 9 ATOM 19663 N N . PRO A 1 84 ? -4.406 8.441 8.468 1.00 0.00 ? ? ? ? ? 84 PRO A N 9 ATOM 19664 C CA . PRO A 1 84 ? -3.594 9.242 9.368 1.00 0.00 ? ? ? ? ? 84 PRO A CA 9 ATOM 19665 C C . PRO A 1 84 ? -4.321 9.484 10.693 1.00 0.00 ? ? ? ? ? 84 PRO A C 9 ATOM 19666 O O . PRO A 1 84 ? -5.417 8.968 10.907 1.00 0.00 ? ? ? ? ? 84 PRO A O 9 ATOM 19667 C CB . PRO A 1 84 ? -3.309 10.525 8.605 1.00 0.00 ? ? ? ? ? 84 PRO A CB 9 ATOM 19668 C CG . PRO A 1 84 ? -4.349 10.592 7.499 1.00 0.00 ? ? ? ? ? 84 PRO A CG 9 ATOM 19669 C CD . PRO A 1 84 ? -5.001 9.223 7.388 1.00 0.00 ? ? ? ? ? 84 PRO A CD 9 ATOM 19670 H HA . PRO A 1 84 ? -2.753 8.755 9.603 1.00 0.00 ? ? ? ? ? 84 PRO A HA 9 ATOM 19671 H HB2 . PRO A 1 84 ? -3.379 11.393 9.260 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 9 ATOM 19672 H HB3 . PRO A 1 84 ? -2.300 10.517 8.192 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 9 ATOM 19673 H HG2 . PRO A 1 84 ? -5.097 11.353 7.723 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 9 ATOM 19674 H HG3 . PRO A 1 84 ? -3.884 10.871 6.553 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 9 ATOM 19675 H HD2 . PRO A 1 84 ? -6.083 9.289 7.497 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 9 ATOM 19676 H HD3 . PRO A 1 84 ? -4.805 8.769 6.416 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 9 ATOM 19677 N N . HIS A 1 85 ? -3.681 10.268 11.548 1.00 0.00 ? ? ? ? ? 85 HIS A N 9 ATOM 19678 C CA . HIS A 1 85 ? -4.252 10.584 12.846 1.00 0.00 ? ? ? ? ? 85 HIS A CA 9 ATOM 19679 C C . HIS A 1 85 ? -5.699 11.050 12.670 1.00 0.00 ? ? ? ? ? 85 HIS A C 9 ATOM 19680 O O . HIS A 1 85 ? -6.189 11.154 11.546 1.00 0.00 ? ? ? ? ? 85 HIS A O 9 ATOM 19681 C CB . HIS A 1 85 ? -3.387 11.606 13.586 1.00 0.00 ? ? ? ? ? 85 HIS A CB 9 ATOM 19682 C CG . HIS A 1 85 ? -3.223 11.318 15.060 1.00 0.00 ? ? ? ? ? 85 HIS A CG 9 ATOM 19683 N ND1 . HIS A 1 85 ? -3.912 12.011 16.040 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 9 ATOM 19684 C CD2 . HIS A 1 85 ? -2.443 10.407 15.709 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 9 ATOM 19685 C CE1 . HIS A 1 85 ? -3.554 11.531 17.221 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 9 ATOM 19686 N NE2 . HIS A 1 85 ? -2.643 10.537 17.014 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 9 ATOM 19687 H H . HIS A 1 85 ? -2.789 10.683 11.366 1.00 0.00 ? ? ? ? ? 85 HIS A H 9 ATOM 19688 H HA . HIS A 1 85 ? -4.244 9.660 13.424 1.00 0.00 ? ? ? ? ? 85 HIS A HA 9 ATOM 19689 H HB2 . HIS A 1 85 ? -2.401 11.637 13.121 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 9 ATOM 19690 H HB3 . HIS A 1 85 ? -3.827 12.595 13.466 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 9 ATOM 19691 H HD1 . HIS A 1 85 ? -4.568 12.749 15.882 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 9 ATOM 19692 H HD2 . HIS A 1 85 ? -1.769 9.693 15.235 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 9 ATOM 19693 H HE1 . HIS A 1 85 ? -3.923 11.870 18.189 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 9 ATOM 19694 N N . GLY A 1 86 ? -6.342 11.317 13.797 1.00 0.00 ? ? ? ? ? 86 GLY A N 9 ATOM 19695 C CA . GLY A 1 86 ? -7.723 11.769 13.781 1.00 0.00 ? ? ? ? ? 86 GLY A CA 9 ATOM 19696 C C . GLY A 1 86 ? -7.963 12.759 12.640 1.00 0.00 ? ? ? ? ? 86 GLY A C 9 ATOM 19697 O O . GLY A 1 86 ? -8.984 12.689 11.958 1.00 0.00 ? ? ? ? ? 86 GLY A O 9 ATOM 19698 H H . GLY A 1 86 ? -5.936 11.229 14.707 1.00 0.00 ? ? ? ? ? 86 GLY A H 9 ATOM 19699 H HA2 . GLY A 1 86 ? -8.388 10.913 13.671 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 9 ATOM 19700 H HA3 . GLY A 1 86 ? -7.965 12.241 14.734 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 9 ATOM 19701 N N . GLY A 1 87 ? -7.005 13.658 12.467 1.00 0.00 ? ? ? ? ? 87 GLY A N 9 ATOM 19702 C CA . GLY A 1 87 ? -7.100 14.661 11.420 1.00 0.00 ? ? ? ? ? 87 GLY A CA 9 ATOM 19703 C C . GLY A 1 87 ? -5.713 15.167 11.019 1.00 0.00 ? ? ? ? ? 87 GLY A C 9 ATOM 19704 O O . GLY A 1 87 ? -5.524 16.363 10.802 1.00 0.00 ? ? ? ? ? 87 GLY A O 9 ATOM 19705 H H . GLY A 1 87 ? -6.178 13.708 13.027 1.00 0.00 ? ? ? ? ? 87 GLY A H 9 ATOM 19706 H HA2 . GLY A 1 87 ? -7.601 14.237 10.550 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 9 ATOM 19707 H HA3 . GLY A 1 87 ? -7.710 15.495 11.765 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 9 ATOM 19708 N N . LEU A 1 88 ? -4.778 14.232 10.934 1.00 0.00 ? ? ? ? ? 88 LEU A N 9 ATOM 19709 C CA . LEU A 1 88 ? -3.414 14.569 10.563 1.00 0.00 ? ? ? ? ? 88 LEU A CA 9 ATOM 19710 C C . LEU A 1 88 ? -3.366 14.917 9.074 1.00 0.00 ? ? ? ? ? 88 LEU A C 9 ATOM 19711 O O . LEU A 1 88 ? -4.392 15.234 8.474 1.00 0.00 ? ? ? ? ? 88 LEU A O 9 ATOM 19712 C CB . LEU A 1 88 ? -2.457 13.444 10.963 1.00 0.00 ? ? ? ? ? 88 LEU A CB 9 ATOM 19713 C CG . LEU A 1 88 ? -1.378 13.813 11.984 1.00 0.00 ? ? ? ? ? 88 LEU A CG 9 ATOM 19714 C CD1 . LEU A 1 88 ? -0.281 12.747 12.031 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 9 ATOM 19715 C CD2 . LEU A 1 88 ? -0.811 15.206 11.704 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 9 ATOM 19716 H H . LEU A 1 88 ? -4.940 13.262 11.113 1.00 0.00 ? ? ? ? ? 88 LEU A H 9 ATOM 19717 H HA . LEU A 1 88 ? -3.129 15.453 11.134 1.00 0.00 ? ? ? ? ? 88 LEU A HA 9 ATOM 19718 H HB2 . LEU A 1 88 ? -3.045 12.620 11.367 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 9 ATOM 19719 H HB3 . LEU A 1 88 ? -1.966 13.075 10.063 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 9 ATOM 19720 H HG . LEU A 1 88 ? -1.839 13.845 12.971 1.00 0.00 ? ? ? ? ? 88 LEU A HG 9 ATOM 19721 H HD11 . LEU A 1 88 ? 0.459 12.952 11.258 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 9 ATOM 19722 H HD12 . LEU A 1 88 ? 0.200 12.764 13.009 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 9 ATOM 19723 H HD13 . LEU A 1 88 ? -0.722 11.764 11.861 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 9 ATOM 19724 H HD21 . LEU A 1 88 ? 0.277 15.171 11.748 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 9 ATOM 19725 H HD22 . LEU A 1 88 ? -1.124 15.533 10.712 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 9 ATOM 19726 H HD23 . LEU A 1 88 ? -1.183 15.906 12.451 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 9 ATOM 19727 N N . THR A 1 89 ? -2.164 14.846 8.521 1.00 0.00 ? ? ? ? ? 89 THR A N 9 ATOM 19728 C CA . THR A 1 89 ? -1.969 15.149 7.114 1.00 0.00 ? ? ? ? ? 89 THR A CA 9 ATOM 19729 C C . THR A 1 89 ? -1.053 14.109 6.466 1.00 0.00 ? ? ? ? ? 89 THR A C 9 ATOM 19730 O O . THR A 1 89 ? -0.435 13.303 7.159 1.00 0.00 ? ? ? ? ? 89 THR A O 9 ATOM 19731 C CB . THR A 1 89 ? -1.435 16.579 7.008 1.00 0.00 ? ? ? ? ? 89 THR A CB 9 ATOM 19732 O OG1 . THR A 1 89 ? -0.718 16.592 5.776 1.00 0.00 ? ? ? ? ? 89 THR A OG1 9 ATOM 19733 C CG2 . THR A 1 89 ? -0.369 16.885 8.062 1.00 0.00 ? ? ? ? ? 89 THR A CG2 9 ATOM 19734 H H . THR A 1 89 ? -1.335 14.587 9.016 1.00 0.00 ? ? ? ? ? 89 THR A H 9 ATOM 19735 H HA . THR A 1 89 ? -2.934 15.084 6.611 1.00 0.00 ? ? ? ? ? 89 THR A HA 9 ATOM 19736 H HB . THR A 1 89 ? -2.248 17.303 7.055 1.00 0.00 ? ? ? ? ? 89 THR A HB 9 ATOM 19737 H HG1 . THR A 1 89 ? -1.119 17.265 5.155 1.00 0.00 ? ? ? ? ? 89 THR A HG1 9 ATOM 19738 H HG21 . THR A 1 89 ? 0.553 16.360 7.810 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 9 ATOM 19739 H HG22 . THR A 1 89 ? -0.180 17.958 8.088 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 9 ATOM 19740 H HG23 . THR A 1 89 ? -0.719 16.554 9.040 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 9 ATOM 19741 N N . VAL A 1 90 ? -0.996 14.161 5.143 1.00 0.00 ? ? ? ? ? 90 VAL A N 9 ATOM 19742 C CA . VAL A 1 90 ? -0.166 13.233 4.393 1.00 0.00 ? ? ? ? ? 90 VAL A CA 9 ATOM 19743 C C . VAL A 1 90 ? 0.518 13.979 3.246 1.00 0.00 ? ? ? ? ? 90 VAL A C 9 ATOM 19744 O O . VAL A 1 90 ? 0.027 13.976 2.119 1.00 0.00 ? ? ? ? ? 90 VAL A O 9 ATOM 19745 C CB . VAL A 1 90 ? -1.007 12.046 3.917 1.00 0.00 ? ? ? ? ? 90 VAL A CB 9 ATOM 19746 C CG1 . VAL A 1 90 ? -2.303 12.522 3.258 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 9 ATOM 19747 C CG2 . VAL A 1 90 ? -0.205 11.152 2.969 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 9 ATOM 19748 H H . VAL A 1 90 ? -1.502 14.819 4.586 1.00 0.00 ? ? ? ? ? 90 VAL A H 9 ATOM 19749 H HA . VAL A 1 90 ? 0.599 12.854 5.071 1.00 0.00 ? ? ? ? ? 90 VAL A HA 9 ATOM 19750 H HB . VAL A 1 90 ? -1.274 11.453 4.791 1.00 0.00 ? ? ? ? ? 90 VAL A HB 9 ATOM 19751 H HG11 . VAL A 1 90 ? -3.106 12.522 3.994 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 9 ATOM 19752 H HG12 . VAL A 1 90 ? -2.164 13.532 2.871 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 9 ATOM 19753 H HG13 . VAL A 1 90 ? -2.561 11.851 2.438 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 9 ATOM 19754 H HG21 . VAL A 1 90 ? -0.890 10.593 2.331 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 9 ATOM 19755 H HG22 . VAL A 1 90 ? 0.446 11.770 2.350 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 9 ATOM 19756 H HG23 . VAL A 1 90 ? 0.399 10.456 3.550 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 9 ATOM 19757 N N . SER A 1 91 ? 1.642 14.601 3.574 1.00 0.00 ? ? ? ? ? 91 SER A N 9 ATOM 19758 C CA . SER A 1 91 ? 2.398 15.350 2.586 1.00 0.00 ? ? ? ? ? 91 SER A CA 9 ATOM 19759 C C . SER A 1 91 ? 3.296 14.403 1.787 1.00 0.00 ? ? ? ? ? 91 SER A C 9 ATOM 19760 O O . SER A 1 91 ? 3.085 13.191 1.790 1.00 0.00 ? ? ? ? ? 91 SER A O 9 ATOM 19761 C CB . SER A 1 91 ? 3.237 16.444 3.248 1.00 0.00 ? ? ? ? ? 91 SER A CB 9 ATOM 19762 O OG . SER A 1 91 ? 3.220 17.657 2.499 1.00 0.00 ? ? ? ? ? 91 SER A OG 9 ATOM 19763 H H . SER A 1 91 ? 2.034 14.598 4.494 1.00 0.00 ? ? ? ? ? 91 SER A H 9 ATOM 19764 H HA . SER A 1 91 ? 1.652 15.807 1.937 1.00 0.00 ? ? ? ? ? 91 SER A HA 9 ATOM 19765 H HB2 . SER A 1 91 ? 2.859 16.634 4.252 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 9 ATOM 19766 H HB3 . SER A 1 91 ? 4.265 16.099 3.354 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 9 ATOM 19767 H HG . SER A 1 91 ? 4.150 17.902 2.223 1.00 0.00 ? ? ? ? ? 91 SER A HG 9 ATOM 19768 N N . ALA A 1 92 ? 4.279 14.992 1.121 1.00 0.00 ? ? ? ? ? 92 ALA A N 9 ATOM 19769 C CA . ALA A 1 92 ? 5.210 14.216 0.319 1.00 0.00 ? ? ? ? ? 92 ALA A CA 9 ATOM 19770 C C . ALA A 1 92 ? 6.495 13.986 1.117 1.00 0.00 ? ? ? ? ? 92 ALA A C 9 ATOM 19771 O O . ALA A 1 92 ? 7.567 13.817 0.539 1.00 0.00 ? ? ? ? ? 92 ALA A O 9 ATOM 19772 C CB . ALA A 1 92 ? 5.467 14.937 -1.005 1.00 0.00 ? ? ? ? ? 92 ALA A CB 9 ATOM 19773 H H . ALA A 1 92 ? 4.444 15.978 1.124 1.00 0.00 ? ? ? ? ? 92 ALA A H 9 ATOM 19774 H HA . ALA A 1 92 ? 4.745 13.253 0.110 1.00 0.00 ? ? ? ? ? 92 ALA A HA 9 ATOM 19775 H HB1 . ALA A 1 92 ? 4.768 14.575 -1.758 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 9 ATOM 19776 H HB2 . ALA A 1 92 ? 5.330 16.010 -0.867 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 9 ATOM 19777 H HB3 . ALA A 1 92 ? 6.488 14.741 -1.333 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 9 ATOM 19778 N N . GLN A 1 93 ? 6.344 13.987 2.434 1.00 0.00 ? ? ? ? ? 93 GLN A N 9 ATOM 19779 C CA . GLN A 1 93 ? 7.479 13.780 3.317 1.00 0.00 ? ? ? ? ? 93 GLN A CA 9 ATOM 19780 C C . GLN A 1 93 ? 7.392 12.404 3.980 1.00 0.00 ? ? ? ? ? 93 GLN A C 9 ATOM 19781 O O . GLN A 1 93 ? 8.411 11.825 4.353 1.00 0.00 ? ? ? ? ? 93 GLN A O 9 ATOM 19782 C CB . GLN A 1 93 ? 7.567 14.890 4.366 1.00 0.00 ? ? ? ? ? 93 GLN A CB 9 ATOM 19783 C CG . GLN A 1 93 ? 8.024 16.207 3.735 1.00 0.00 ? ? ? ? ? 93 GLN A CG 9 ATOM 19784 C CD . GLN A 1 93 ? 8.984 16.955 4.662 1.00 0.00 ? ? ? ? ? 93 GLN A CD 9 ATOM 19785 O OE1 . GLN A 1 93 ? 10.173 17.063 4.410 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 9 ATOM 19786 N NE2 . GLN A 1 93 ? 8.405 17.464 5.745 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 9 ATOM 19787 H H . GLN A 1 93 ? 5.469 14.125 2.896 1.00 0.00 ? ? ? ? ? 93 GLN A H 9 ATOM 19788 H HA . GLN A 1 93 ? 8.359 13.826 2.674 1.00 0.00 ? ? ? ? ? 93 GLN A HA 9 ATOM 19789 H HB2 . GLN A 1 93 ? 6.594 15.028 4.838 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 9 ATOM 19790 H HB3 . GLN A 1 93 ? 8.263 14.599 5.152 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 9 ATOM 19791 H HG2 . GLN A 1 93 ? 8.514 16.007 2.782 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 9 ATOM 19792 H HG3 . GLN A 1 93 ? 7.157 16.833 3.522 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 9 ATOM 19793 H HE21 . GLN A 1 93 ? 7.423 17.339 5.892 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 9 ATOM 19794 H HE22 . GLN A 1 93 ? 8.950 17.971 6.412 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 9 ATOM 19795 N N . ASP A 1 94 ? 6.165 11.921 4.108 1.00 0.00 ? ? ? ? ? 94 ASP A N 9 ATOM 19796 C CA . ASP A 1 94 ? 5.932 10.624 4.720 1.00 0.00 ? ? ? ? ? 94 ASP A CA 9 ATOM 19797 C C . ASP A 1 94 ? 6.073 9.531 3.658 1.00 0.00 ? ? ? ? ? 94 ASP A C 9 ATOM 19798 O O . ASP A 1 94 ? 5.453 9.607 2.598 1.00 0.00 ? ? ? ? ? 94 ASP A O 9 ATOM 19799 C CB . ASP A 1 94 ? 4.520 10.537 5.304 1.00 0.00 ? ? ? ? ? 94 ASP A CB 9 ATOM 19800 C CG . ASP A 1 94 ? 3.972 9.117 5.461 1.00 0.00 ? ? ? ? ? 94 ASP A CG 9 ATOM 19801 O OD1 . ASP A 1 94 ? 4.765 8.245 5.878 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 9 ATOM 19802 O OD2 . ASP A 1 94 ? 2.773 8.935 5.161 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 9 ATOM 19803 H H . ASP A 1 94 ? 5.341 12.399 3.802 1.00 0.00 ? ? ? ? ? 94 ASP A H 9 ATOM 19804 H HA . ASP A 1 94 ? 6.681 10.540 5.507 1.00 0.00 ? ? ? ? ? 94 ASP A HA 9 ATOM 19805 H HB2 . ASP A 1 94 ? 4.517 11.021 6.280 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 9 ATOM 19806 H HB3 . ASP A 1 94 ? 3.843 11.103 4.665 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 9 ATOM 19807 N N . ARG A 1 95 ? 6.891 8.540 3.980 1.00 0.00 ? ? ? ? ? 95 ARG A N 9 ATOM 19808 C CA . ARG A 1 95 ? 7.121 7.433 3.067 1.00 0.00 ? ? ? ? ? 95 ARG A CA 9 ATOM 19809 C C . ARG A 1 95 ? 6.561 6.136 3.654 1.00 0.00 ? ? ? ? ? 95 ARG A C 9 ATOM 19810 O O . ARG A 1 95 ? 6.651 5.906 4.859 1.00 0.00 ? ? ? ? ? 95 ARG A O 9 ATOM 19811 C CB . ARG A 1 95 ? 8.614 7.254 2.784 1.00 0.00 ? ? ? ? ? 95 ARG A CB 9 ATOM 19812 C CG . ARG A 1 95 ? 8.842 6.219 1.681 1.00 0.00 ? ? ? ? ? 95 ARG A CG 9 ATOM 19813 C CD . ARG A 1 95 ? 9.058 6.900 0.327 1.00 0.00 ? ? ? ? ? 95 ARG A CD 9 ATOM 19814 N NE . ARG A 1 95 ? 10.396 6.556 -0.204 1.00 0.00 ? ? ? ? ? 95 ARG A NE 9 ATOM 19815 C CZ . ARG A 1 95 ? 10.957 7.149 -1.267 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 9 ATOM 19816 N NH1 . ARG A 1 95 ? 10.299 8.117 -1.918 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 9 ATOM 19817 N NH2 . ARG A 1 95 ? 12.176 6.773 -1.678 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 9 ATOM 19818 H H . ARG A 1 95 ? 7.391 8.486 4.845 1.00 0.00 ? ? ? ? ? 95 ARG A H 9 ATOM 19819 H HA . ARG A 1 95 ? 6.594 7.711 2.155 1.00 0.00 ? ? ? ? ? 95 ARG A HA 9 ATOM 19820 H HB2 . ARG A 1 95 ? 9.049 8.209 2.488 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 9 ATOM 19821 H HB3 . ARG A 1 95 ? 9.125 6.939 3.694 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 9 ATOM 19822 H HG2 . ARG A 1 95 ? 9.709 5.606 1.926 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 9 ATOM 19823 H HG3 . ARG A 1 95 ? 7.984 5.549 1.622 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 9 ATOM 19824 H HD2 . ARG A 1 95 ? 8.287 6.584 -0.375 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 9 ATOM 19825 H HD3 . ARG A 1 95 ? 8.967 7.980 0.436 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 9 ATOM 19826 H HE . ARG A 1 95 ? 10.914 5.837 0.259 1.00 0.00 ? ? ? ? ? 95 ARG A HE 9 ATOM 19827 H HH11 . ARG A 1 95 ? 9.390 8.398 -1.612 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 9 ATOM 19828 H HH12 . ARG A 1 95 ? 10.718 8.560 -2.712 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 9 ATOM 19829 H HH21 . ARG A 1 95 ? 12.667 6.050 -1.192 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 9 ATOM 19830 H HH22 . ARG A 1 95 ? 12.594 7.215 -2.471 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 9 ATOM 19831 N N . PHE A 1 96 ? 5.994 5.322 2.775 1.00 0.00 ? ? ? ? ? 96 PHE A N 9 ATOM 19832 C CA . PHE A 1 96 ? 5.420 4.054 3.191 1.00 0.00 ? ? ? ? ? 96 PHE A CA 9 ATOM 19833 C C . PHE A 1 96 ? 6.281 2.881 2.720 1.00 0.00 ? ? ? ? ? 96 PHE A C 9 ATOM 19834 O O . PHE A 1 96 ? 7.008 2.997 1.734 1.00 0.00 ? ? ? ? ? 96 PHE A O 9 ATOM 19835 C CB . PHE A 1 96 ? 4.040 3.953 2.538 1.00 0.00 ? ? ? ? ? 96 PHE A CB 9 ATOM 19836 C CG . PHE A 1 96 ? 2.948 4.739 3.267 1.00 0.00 ? ? ? ? ? 96 PHE A CG 9 ATOM 19837 C CD1 . PHE A 1 96 ? 2.557 5.955 2.799 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 9 ATOM 19838 C CD2 . PHE A 1 96 ? 2.367 4.222 4.383 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 9 ATOM 19839 C CE1 . PHE A 1 96 ? 1.543 6.684 3.475 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 9 ATOM 19840 C CE2 . PHE A 1 96 ? 1.354 4.951 5.059 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 9 ATOM 19841 C CZ . PHE A 1 96 ? 0.963 6.167 4.591 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 9 ATOM 19842 H H . PHE A 1 96 ? 5.925 5.517 1.797 1.00 0.00 ? ? ? ? ? 96 PHE A H 9 ATOM 19843 H HA . PHE A 1 96 ? 5.380 4.059 4.280 1.00 0.00 ? ? ? ? ? 96 PHE A HA 9 ATOM 19844 H HB2 . PHE A 1 96 ? 4.108 4.312 1.511 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 9 ATOM 19845 H HB3 . PHE A 1 96 ? 3.748 2.904 2.490 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 9 ATOM 19846 H HD1 . PHE A 1 96 ? 3.022 6.369 1.904 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 9 ATOM 19847 H HD2 . PHE A 1 96 ? 2.680 3.247 4.758 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 9 ATOM 19848 H HE1 . PHE A 1 96 ? 1.230 7.658 3.100 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 9 ATOM 19849 H HE2 . PHE A 1 96 ? 0.889 4.536 5.954 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 9 ATOM 19850 H HZ . PHE A 1 96 ? 0.185 6.726 5.110 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 9 ATOM 19851 N N . LEU A 1 97 ? 6.170 1.778 3.445 1.00 0.00 ? ? ? ? ? 97 LEU A N 9 ATOM 19852 C CA . LEU A 1 97 ? 6.930 0.585 3.114 1.00 0.00 ? ? ? ? ? 97 LEU A CA 9 ATOM 19853 C C . LEU A 1 97 ? 6.032 -0.645 3.266 1.00 0.00 ? ? ? ? ? 97 LEU A C 9 ATOM 19854 O O . LEU A 1 97 ? 5.177 -0.688 4.150 1.00 0.00 ? ? ? ? ? 97 LEU A O 9 ATOM 19855 C CB . LEU A 1 97 ? 8.212 0.517 3.946 1.00 0.00 ? ? ? ? ? 97 LEU A CB 9 ATOM 19856 C CG . LEU A 1 97 ? 9.091 -0.715 3.724 1.00 0.00 ? ? ? ? ? 97 LEU A CG 9 ATOM 19857 C CD1 . LEU A 1 97 ? 8.457 -1.961 4.346 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 9 ATOM 19858 C CD2 . LEU A 1 97 ? 9.398 -0.910 2.238 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 9 ATOM 19859 H H . LEU A 1 97 ? 5.576 1.692 4.245 1.00 0.00 ? ? ? ? ? 97 LEU A H 9 ATOM 19860 H HA . LEU A 1 97 ? 7.228 0.667 2.069 1.00 0.00 ? ? ? ? ? 97 LEU A HA 9 ATOM 19861 H HB2 . LEU A 1 97 ? 8.806 1.406 3.735 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 9 ATOM 19862 H HB3 . LEU A 1 97 ? 7.939 0.559 5.001 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 9 ATOM 19863 H HG . LEU A 1 97 ? 10.042 -0.552 4.230 1.00 0.00 ? ? ? ? ? 97 LEU A HG 9 ATOM 19864 H HD11 . LEU A 1 97 ? 7.982 -2.555 3.565 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 9 ATOM 19865 H HD12 . LEU A 1 97 ? 9.228 -2.555 4.837 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 9 ATOM 19866 H HD13 . LEU A 1 97 ? 7.709 -1.660 5.079 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 9 ATOM 19867 H HD21 . LEU A 1 97 ? 10.474 -1.018 2.100 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 9 ATOM 19868 H HD22 . LEU A 1 97 ? 8.893 -1.806 1.877 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 9 ATOM 19869 H HD23 . LEU A 1 97 ? 9.045 -0.044 1.678 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 9 ATOM 19870 N N . ILE A 1 98 ? 6.257 -1.614 2.392 1.00 0.00 ? ? ? ? ? 98 ILE A N 9 ATOM 19871 C CA . ILE A 1 98 ? 5.479 -2.841 2.418 1.00 0.00 ? ? ? ? ? 98 ILE A CA 9 ATOM 19872 C C . ILE A 1 98 ? 6.413 -4.037 2.224 1.00 0.00 ? ? ? ? ? 98 ILE A C 9 ATOM 19873 O O . ILE A 1 98 ? 7.246 -4.038 1.318 1.00 0.00 ? ? ? ? ? 98 ILE A O 9 ATOM 19874 C CB . ILE A 1 98 ? 4.342 -2.777 1.396 1.00 0.00 ? ? ? ? ? 98 ILE A CB 9 ATOM 19875 C CG1 . ILE A 1 98 ? 3.261 -1.790 1.840 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 9 ATOM 19876 C CG2 . ILE A 1 98 ? 3.770 -4.170 1.123 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 9 ATOM 19877 C CD1 . ILE A 1 98 ? 2.841 -0.880 0.684 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 9 ATOM 19878 H H . ILE A 1 98 ? 6.954 -1.571 1.676 1.00 0.00 ? ? ? ? ? 98 ILE A H 9 ATOM 19879 H HA . ILE A 1 98 ? 5.021 -2.917 3.404 1.00 0.00 ? ? ? ? ? 98 ILE A HA 9 ATOM 19880 H HB . ILE A 1 98 ? 4.749 -2.407 0.455 1.00 0.00 ? ? ? ? ? 98 ILE A HB 9 ATOM 19881 H HG12 . ILE A 1 98 ? 2.394 -2.337 2.209 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 9 ATOM 19882 H HG13 . ILE A 1 98 ? 3.632 -1.186 2.667 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 9 ATOM 19883 H HG21 . ILE A 1 98 ? 4.531 -4.788 0.647 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 9 ATOM 19884 H HG22 . ILE A 1 98 ? 3.466 -4.628 2.064 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 9 ATOM 19885 H HG23 . ILE A 1 98 ? 2.906 -4.085 0.465 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 9 ATOM 19886 H HD11 . ILE A 1 98 ? 3.664 -0.791 -0.025 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 9 ATOM 19887 H HD12 . ILE A 1 98 ? 1.973 -1.307 0.182 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 9 ATOM 19888 H HD13 . ILE A 1 98 ? 2.588 0.107 1.072 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 9 ATOM 19889 N N . MET A 1 99 ? 6.244 -5.026 3.089 1.00 0.00 ? ? ? ? ? 99 MET A N 9 ATOM 19890 C CA . MET A 1 99 ? 7.063 -6.225 3.024 1.00 0.00 ? ? ? ? ? 99 MET A CA 9 ATOM 19891 C C . MET A 1 99 ? 6.237 -7.427 2.562 1.00 0.00 ? ? ? ? ? 99 MET A C 9 ATOM 19892 O O . MET A 1 99 ? 5.028 -7.475 2.779 1.00 0.00 ? ? ? ? ? 99 MET A O 9 ATOM 19893 C CB . MET A 1 99 ? 7.656 -6.514 4.405 1.00 0.00 ? ? ? ? ? 99 MET A CB 9 ATOM 19894 C CG . MET A 1 99 ? 8.296 -5.258 5.000 1.00 0.00 ? ? ? ? ? 99 MET A CG 9 ATOM 19895 S SD . MET A 1 99 ? 7.947 -5.164 6.748 1.00 0.00 ? ? ? ? ? 99 MET A SD 9 ATOM 19896 C CE . MET A 1 99 ? 8.379 -6.824 7.240 1.00 0.00 ? ? ? ? ? 99 MET A CE 9 ATOM 19897 H H . MET A 1 99 ? 5.565 -5.017 3.823 1.00 0.00 ? ? ? ? ? 99 MET A H 9 ATOM 19898 H HA . MET A 1 99 ? 7.843 -6.008 2.295 1.00 0.00 ? ? ? ? ? 99 MET A HA 9 ATOM 19899 H HB2 . MET A 1 99 ? 6.875 -6.879 5.071 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 9 ATOM 19900 H HB3 . MET A 1 99 ? 8.402 -7.304 4.326 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 9 ATOM 19901 H HG2 . MET A 1 99 ? 9.374 -5.277 4.837 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 9 ATOM 19902 H HG3 . MET A 1 99 ? 7.913 -4.371 4.496 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 9 ATOM 19903 H HE1 . MET A 1 99 ? 9.198 -6.789 7.959 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 9 ATOM 19904 H HE2 . MET A 1 99 ? 7.514 -7.305 7.698 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 9 ATOM 19905 H HE3 . MET A 1 99 ? 8.689 -7.394 6.364 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 9 ATOM 19906 N N . ALA A 1 100 ? 6.925 -8.369 1.932 1.00 0.00 ? ? ? ? ? 100 ALA A N 9 ATOM 19907 C CA . ALA A 1 100 ? 6.270 -9.568 1.437 1.00 0.00 ? ? ? ? ? 100 ALA A CA 9 ATOM 19908 C C . ALA A 1 100 ? 7.315 -10.668 1.234 1.00 0.00 ? ? ? ? ? 100 ALA A C 9 ATOM 19909 O O . ALA A 1 100 ? 8.223 -10.524 0.416 1.00 0.00 ? ? ? ? ? 100 ALA A O 9 ATOM 19910 C CB . ALA A 1 100 ? 5.512 -9.241 0.149 1.00 0.00 ? ? ? ? ? 100 ALA A CB 9 ATOM 19911 H H . ALA A 1 100 ? 7.909 -8.322 1.759 1.00 0.00 ? ? ? ? ? 100 ALA A H 9 ATOM 19912 H HA . ALA A 1 100 ? 5.555 -9.893 2.193 1.00 0.00 ? ? ? ? ? 100 ALA A HA 9 ATOM 19913 H HB1 . ALA A 1 100 ? 6.152 -9.439 -0.711 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 9 ATOM 19914 H HB2 . ALA A 1 100 ? 4.618 -9.862 0.087 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 9 ATOM 19915 H HB3 . ALA A 1 100 ? 5.225 -8.190 0.154 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 9 ATOM 19916 N N . ALA A 1 101 ? 7.153 -11.741 1.994 1.00 0.00 ? ? ? ? ? 101 ALA A N 9 ATOM 19917 C CA . ALA A 1 101 ? 8.071 -12.864 1.908 1.00 0.00 ? ? ? ? ? 101 ALA A CA 9 ATOM 19918 C C . ALA A 1 101 ? 7.275 -14.152 1.686 1.00 0.00 ? ? ? ? ? 101 ALA A C 9 ATOM 19919 O O . ALA A 1 101 ? 6.253 -14.373 2.333 1.00 0.00 ? ? ? ? ? 101 ALA A O 9 ATOM 19920 C CB . ALA A 1 101 ? 8.929 -12.920 3.174 1.00 0.00 ? ? ? ? ? 101 ALA A CB 9 ATOM 19921 H H . ALA A 1 101 ? 6.412 -11.850 2.657 1.00 0.00 ? ? ? ? ? 101 ALA A H 9 ATOM 19922 H HA . ALA A 1 101 ? 8.721 -12.696 1.050 1.00 0.00 ? ? ? ? ? 101 ALA A HA 9 ATOM 19923 H HB1 . ALA A 1 101 ? 8.694 -13.826 3.732 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 9 ATOM 19924 H HB2 . ALA A 1 101 ? 9.983 -12.927 2.898 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 9 ATOM 19925 H HB3 . ALA A 1 101 ? 8.721 -12.047 3.793 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 9 ATOM 19926 N N . GLU A 1 102 ? 7.774 -14.967 0.769 1.00 0.00 ? ? ? ? ? 102 GLU A N 9 ATOM 19927 C CA . GLU A 1 102 ? 7.122 -16.227 0.453 1.00 0.00 ? ? ? ? ? 102 GLU A CA 9 ATOM 19928 C C . GLU A 1 102 ? 7.258 -17.203 1.624 1.00 0.00 ? ? ? ? ? 102 GLU A C 9 ATOM 19929 O O . GLU A 1 102 ? 8.367 -17.592 1.987 1.00 0.00 ? ? ? ? ? 102 GLU A O 9 ATOM 19930 C CB . GLU A 1 102 ? 7.690 -16.831 -0.833 1.00 0.00 ? ? ? ? ? 102 GLU A CB 9 ATOM 19931 C CG . GLU A 1 102 ? 6.570 -17.355 -1.733 1.00 0.00 ? ? ? ? ? 102 GLU A CG 9 ATOM 19932 C CD . GLU A 1 102 ? 7.076 -18.477 -2.642 1.00 0.00 ? ? ? ? ? 102 GLU A CD 9 ATOM 19933 O OE1 . GLU A 1 102 ? 7.183 -19.614 -2.134 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 9 ATOM 19934 O OE2 . GLU A 1 102 ? 7.345 -18.173 -3.824 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 9 ATOM 19935 H H . GLU A 1 102 ? 8.606 -14.780 0.247 1.00 0.00 ? ? ? ? ? 102 GLU A H 9 ATOM 19936 H HA . GLU A 1 102 ? 6.072 -15.979 0.298 1.00 0.00 ? ? ? ? ? 102 GLU A HA 9 ATOM 19937 H HB2 . GLU A 1 102 ? 8.269 -16.078 -1.367 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 9 ATOM 19938 H HB3 . GLU A 1 102 ? 8.374 -17.644 -0.586 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 9 ATOM 19939 H HG2 . GLU A 1 102 ? 5.747 -17.723 -1.120 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 9 ATOM 19940 H HG3 . GLU A 1 102 ? 6.175 -16.541 -2.341 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 9 ATOM 19941 N N . MET A 1 103 ? 6.114 -17.570 2.182 1.00 0.00 ? ? ? ? ? 103 MET A N 9 ATOM 19942 C CA . MET A 1 103 ? 6.092 -18.493 3.305 1.00 0.00 ? ? ? ? ? 103 MET A CA 9 ATOM 19943 C C . MET A 1 103 ? 5.802 -19.920 2.835 1.00 0.00 ? ? ? ? ? 103 MET A C 9 ATOM 19944 O O . MET A 1 103 ? 5.485 -20.141 1.667 1.00 0.00 ? ? ? ? ? 103 MET A O 9 ATOM 19945 C CB . MET A 1 103 ? 5.018 -18.056 4.304 1.00 0.00 ? ? ? ? ? 103 MET A CB 9 ATOM 19946 C CG . MET A 1 103 ? 5.644 -17.667 5.645 1.00 0.00 ? ? ? ? ? 103 MET A CG 9 ATOM 19947 S SD . MET A 1 103 ? 5.070 -18.767 6.928 1.00 0.00 ? ? ? ? ? 103 MET A SD 9 ATOM 19948 C CE . MET A 1 103 ? 3.707 -17.810 7.570 1.00 0.00 ? ? ? ? ? 103 MET A CE 9 ATOM 19949 H H . MET A 1 103 ? 5.216 -17.249 1.881 1.00 0.00 ? ? ? ? ? 103 MET A H 9 ATOM 19950 H HA . MET A 1 103 ? 7.088 -18.443 3.745 1.00 0.00 ? ? ? ? ? 103 MET A HA 9 ATOM 19951 H HB2 . MET A 1 103 ? 4.462 -17.211 3.899 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 9 ATOM 19952 H HB3 . MET A 1 103 ? 4.304 -18.866 4.453 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 9 ATOM 19953 H HG2 . MET A 1 103 ? 6.730 -17.711 5.575 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 9 ATOM 19954 H HG3 . MET A 1 103 ? 5.382 -16.638 5.892 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 9 ATOM 19955 H HE1 . MET A 1 103 ? 2.813 -18.007 6.977 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 9 ATOM 19956 H HE2 . MET A 1 103 ? 3.523 -18.089 8.607 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 9 ATOM 19957 H HE3 . MET A 1 103 ? 3.951 -16.749 7.517 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 9 ATOM 19958 N N . GLU A 1 104 ? 5.920 -20.852 3.770 1.00 0.00 ? ? ? ? ? 104 GLU A N 9 ATOM 19959 C CA . GLU A 1 104 ? 5.675 -22.252 3.466 1.00 0.00 ? ? ? ? ? 104 GLU A CA 9 ATOM 19960 C C . GLU A 1 104 ? 4.209 -22.462 3.083 1.00 0.00 ? ? ? ? ? 104 GLU A C 9 ATOM 19961 O O . GLU A 1 104 ? 3.616 -21.629 2.399 1.00 0.00 ? ? ? ? ? 104 GLU A O 9 ATOM 19962 C CB . GLU A 1 104 ? 6.068 -23.145 4.644 1.00 0.00 ? ? ? ? ? 104 GLU A CB 9 ATOM 19963 C CG . GLU A 1 104 ? 7.436 -22.747 5.202 1.00 0.00 ? ? ? ? ? 104 GLU A CG 9 ATOM 19964 C CD . GLU A 1 104 ? 8.363 -23.960 5.299 1.00 0.00 ? ? ? ? ? 104 GLU A CD 9 ATOM 19965 O OE1 . GLU A 1 104 ? 8.758 -24.282 6.441 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 9 ATOM 19966 O OE2 . GLU A 1 104 ? 8.655 -24.538 4.230 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 9 ATOM 19967 H H . GLU A 1 104 ? 6.178 -20.664 4.717 1.00 0.00 ? ? ? ? ? 104 GLU A H 9 ATOM 19968 H HA . GLU A 1 104 ? 6.316 -22.480 2.615 1.00 0.00 ? ? ? ? ? 104 GLU A HA 9 ATOM 19969 H HB2 . GLU A 1 104 ? 5.315 -23.070 5.429 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 9 ATOM 19970 H HB3 . GLU A 1 104 ? 6.091 -24.187 4.323 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 9 ATOM 19971 H HG2 . GLU A 1 104 ? 7.887 -21.990 4.561 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 9 ATOM 19972 H HG3 . GLU A 1 104 ? 7.313 -22.298 6.188 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 9 ATOM 19973 N N . GLN A 1 105 ? 3.666 -23.581 3.540 1.00 0.00 ? ? ? ? ? 105 GLN A N 9 ATOM 19974 C CA . GLN A 1 105 ? 2.280 -23.912 3.254 1.00 0.00 ? ? ? ? ? 105 GLN A CA 9 ATOM 19975 C C . GLN A 1 105 ? 1.443 -23.843 4.533 1.00 0.00 ? ? ? ? ? 105 GLN A C 9 ATOM 19976 O O . GLN A 1 105 ? 0.340 -23.300 4.528 1.00 0.00 ? ? ? ? ? 105 GLN A O 9 ATOM 19977 C CB . GLN A 1 105 ? 2.170 -25.291 2.600 1.00 0.00 ? ? ? ? ? 105 GLN A CB 9 ATOM 19978 C CG . GLN A 1 105 ? 2.787 -26.371 3.490 1.00 0.00 ? ? ? ? ? 105 GLN A CG 9 ATOM 19979 C CD . GLN A 1 105 ? 2.666 -27.752 2.842 1.00 0.00 ? ? ? ? ? 105 GLN A CD 9 ATOM 19980 O OE1 . GLN A 1 105 ? 1.593 -28.321 2.730 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 9 ATOM 19981 N NE2 . GLN A 1 105 ? 3.823 -28.255 2.421 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 9 ATOM 19982 H H . GLN A 1 105 ? 4.155 -24.254 4.095 1.00 0.00 ? ? ? ? ? 105 GLN A H 9 ATOM 19983 H HA . GLN A 1 105 ? 1.941 -23.154 2.548 1.00 0.00 ? ? ? ? ? 105 GLN A HA 9 ATOM 19984 H HB2 . GLN A 1 105 ? 1.122 -25.525 2.412 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 9 ATOM 19985 H HB3 . GLN A 1 105 ? 2.673 -25.280 1.633 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 9 ATOM 19986 H HG2 . GLN A 1 105 ? 3.838 -26.142 3.671 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 9 ATOM 19987 H HG3 . GLN A 1 105 ? 2.290 -26.376 4.460 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 9 ATOM 19988 H HE21 . GLN A 1 105 ? 4.668 -27.736 2.543 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 9 ATOM 19989 H HE22 . GLN A 1 105 ? 3.847 -29.154 1.983 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 9 ATOM 19990 N N . SER A 1 106 ? 2.000 -24.402 5.597 1.00 0.00 ? ? ? ? ? 106 SER A N 9 ATOM 19991 C CA . SER A 1 106 ? 1.318 -24.410 6.881 1.00 0.00 ? ? ? ? ? 106 SER A CA 9 ATOM 19992 C C . SER A 1 106 ? 1.701 -23.166 7.685 1.00 0.00 ? ? ? ? ? 106 SER A C 9 ATOM 19993 O O . SER A 1 106 ? 2.876 -22.949 7.977 1.00 0.00 ? ? ? ? ? 106 SER A O 9 ATOM 19994 C CB . SER A 1 106 ? 1.650 -25.677 7.672 1.00 0.00 ? ? ? ? ? 106 SER A CB 9 ATOM 19995 O OG . SER A 1 106 ? 0.526 -26.546 7.785 1.00 0.00 ? ? ? ? ? 106 SER A OG 9 ATOM 19996 H H . SER A 1 106 ? 2.898 -24.842 5.593 1.00 0.00 ? ? ? ? ? 106 SER A H 9 ATOM 19997 H HA . SER A 1 106 ? 0.255 -24.400 6.642 1.00 0.00 ? ? ? ? ? 106 SER A HA 9 ATOM 19998 H HB2 . SER A 1 106 ? 2.469 -26.205 7.184 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 9 ATOM 19999 H HB3 . SER A 1 106 ? 1.997 -25.402 8.668 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 9 ATOM 20000 H HG . SER A 1 106 ? 0.827 -27.461 8.054 1.00 0.00 ? ? ? ? ? 106 SER A HG 9 ATOM 20001 N N . SER A 1 107 ? 0.687 -22.382 8.020 1.00 0.00 ? ? ? ? ? 107 SER A N 9 ATOM 20002 C CA . SER A 1 107 ? 0.903 -21.166 8.785 1.00 0.00 ? ? ? ? ? 107 SER A CA 9 ATOM 20003 C C . SER A 1 107 ? -0.441 -20.564 9.201 1.00 0.00 ? ? ? ? ? 107 SER A C 9 ATOM 20004 O O . SER A 1 107 ? -1.374 -20.508 8.401 1.00 0.00 ? ? ? ? ? 107 SER A O 9 ATOM 20005 C CB . SER A 1 107 ? 1.715 -20.148 7.982 1.00 0.00 ? ? ? ? ? 107 SER A CB 9 ATOM 20006 O OG . SER A 1 107 ? 0.960 -18.975 7.690 1.00 0.00 ? ? ? ? ? 107 SER A OG 9 ATOM 20007 H H . SER A 1 107 ? -0.266 -22.566 7.779 1.00 0.00 ? ? ? ? ? 107 SER A H 9 ATOM 20008 H HA . SER A 1 107 ? 1.472 -21.474 9.662 1.00 0.00 ? ? ? ? ? 107 SER A HA 9 ATOM 20009 H HB2 . SER A 1 107 ? 2.608 -19.873 8.544 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 9 ATOM 20010 H HB3 . SER A 1 107 ? 2.051 -20.604 7.052 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 9 ATOM 20011 H HG . SER A 1 107 ? 1.269 -18.217 8.265 1.00 0.00 ? ? ? ? ? 107 SER A HG 9 ATOM 20012 N N . GLY A 1 108 ? -0.497 -20.129 10.451 1.00 0.00 ? ? ? ? ? 108 GLY A N 9 ATOM 20013 C CA . GLY A 1 108 ? -1.711 -19.533 10.982 1.00 0.00 ? ? ? ? ? 108 GLY A CA 9 ATOM 20014 C C . GLY A 1 108 ? -1.763 -18.034 10.682 1.00 0.00 ? ? ? ? ? 108 GLY A C 9 ATOM 20015 O O . GLY A 1 108 ? -2.763 -17.375 10.962 1.00 0.00 ? ? ? ? ? 108 GLY A O 9 ATOM 20016 H H . GLY A 1 108 ? 0.267 -20.178 11.095 1.00 0.00 ? ? ? ? ? 108 GLY A H 9 ATOM 20017 H HA2 . GLY A 1 108 ? -2.582 -20.025 10.549 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 9 ATOM 20018 H HA3 . GLY A 1 108 ? -1.758 -19.694 12.060 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 9 ATOM 20019 N N . THR A 1 109 ? -0.673 -17.538 10.116 1.00 0.00 ? ? ? ? ? 109 THR A N 9 ATOM 20020 C CA . THR A 1 109 ? -0.581 -16.128 9.775 1.00 0.00 ? ? ? ? ? 109 THR A CA 9 ATOM 20021 C C . THR A 1 109 ? -1.068 -15.265 10.940 1.00 0.00 ? ? ? ? ? 109 THR A C 9 ATOM 20022 O O . THR A 1 109 ? -1.602 -14.177 10.730 1.00 0.00 ? ? ? ? ? 109 THR A O 9 ATOM 20023 C CB . THR A 1 109 ? -1.368 -15.903 8.482 1.00 0.00 ? ? ? ? ? 109 THR A CB 9 ATOM 20024 O OG1 . THR A 1 109 ? -2.652 -16.456 8.756 1.00 0.00 ? ? ? ? ? 109 THR A OG1 9 ATOM 20025 C CG2 . THR A 1 109 ? -0.839 -16.748 7.320 1.00 0.00 ? ? ? ? ? 109 THR A CG2 9 ATOM 20026 H H . THR A 1 109 ? 0.137 -18.080 9.891 1.00 0.00 ? ? ? ? ? 109 THR A H 9 ATOM 20027 H HA . THR A 1 109 ? 0.468 -15.882 9.610 1.00 0.00 ? ? ? ? ? 109 THR A HA 9 ATOM 20028 H HB . THR A 1 109 ? -1.387 -14.846 8.217 1.00 0.00 ? ? ? ? ? 109 THR A HB 9 ATOM 20029 H HG1 . THR A 1 109 ? -3.208 -16.459 7.924 1.00 0.00 ? ? ? ? ? 109 THR A HG1 9 ATOM 20030 H HG21 . THR A 1 109 ? -0.873 -17.802 7.593 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 9 ATOM 20031 H HG22 . THR A 1 109 ? -1.457 -16.580 6.438 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 9 ATOM 20032 H HG23 . THR A 1 109 ? 0.190 -16.462 7.102 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 9 ATOM 20033 N N . GLY A 1 110 ? -0.867 -15.783 12.143 1.00 0.00 ? ? ? ? ? 110 GLY A N 9 ATOM 20034 C CA . GLY A 1 110 ? -1.278 -15.073 13.342 1.00 0.00 ? ? ? ? ? 110 GLY A CA 9 ATOM 20035 C C . GLY A 1 110 ? -0.229 -14.038 13.754 1.00 0.00 ? ? ? ? ? 110 GLY A C 9 ATOM 20036 O O . GLY A 1 110 ? 0.677 -13.727 12.983 1.00 0.00 ? ? ? ? ? 110 GLY A O 9 ATOM 20037 H H . GLY A 1 110 ? -0.432 -16.668 12.305 1.00 0.00 ? ? ? ? ? 110 GLY A H 9 ATOM 20038 H HA2 . GLY A 1 110 ? -2.233 -14.577 13.165 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 9 ATOM 20039 H HA3 . GLY A 1 110 ? -1.433 -15.782 14.154 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 9 ATOM 20040 N N . PRO A 1 111 ? -0.391 -13.521 15.001 1.00 0.00 ? ? ? ? ? 111 PRO A N 9 ATOM 20041 C CA . PRO A 1 111 ? 0.531 -12.528 15.525 1.00 0.00 ? ? ? ? ? 111 PRO A CA 9 ATOM 20042 C C . PRO A 1 111 ? 1.860 -13.172 15.927 1.00 0.00 ? ? ? ? ? 111 PRO A C 9 ATOM 20043 O O . PRO A 1 111 ? 2.876 -12.488 16.040 1.00 0.00 ? ? ? ? ? 111 PRO A O 9 ATOM 20044 C CB . PRO A 1 111 ? -0.199 -11.892 16.697 1.00 0.00 ? ? ? ? ? 111 PRO A CB 9 ATOM 20045 C CG . PRO A 1 111 ? -1.306 -12.863 17.075 1.00 0.00 ? ? ? ? ? 111 PRO A CG 9 ATOM 20046 C CD . PRO A 1 111 ? -1.453 -13.866 15.942 1.00 0.00 ? ? ? ? ? 111 PRO A CD 9 ATOM 20047 H HA . PRO A 1 111 ? 0.756 -11.856 14.819 1.00 0.00 ? ? ? ? ? 111 PRO A HA 9 ATOM 20048 H HB2 . PRO A 1 111 ? 0.478 -11.725 17.535 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 9 ATOM 20049 H HB3 . PRO A 1 111 ? -0.609 -10.920 16.420 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 9 ATOM 20050 H HG2 . PRO A 1 111 ? -1.064 -13.372 18.007 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 9 ATOM 20051 H HG3 . PRO A 1 111 ? -2.243 -12.329 17.236 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 9 ATOM 20052 H HD2 . PRO A 1 111 ? -1.345 -14.889 16.303 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 9 ATOM 20053 H HD3 . PRO A 1 111 ? -2.435 -13.794 15.475 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 9 ATOM 20054 N N . ALA A 1 112 ? 1.808 -14.480 16.133 1.00 0.00 ? ? ? ? ? 112 ALA A N 9 ATOM 20055 C CA . ALA A 1 112 ? 2.995 -15.223 16.520 1.00 0.00 ? ? ? ? ? 112 ALA A CA 9 ATOM 20056 C C . ALA A 1 112 ? 3.670 -15.787 15.268 1.00 0.00 ? ? ? ? ? 112 ALA A C 9 ATOM 20057 O O . ALA A 1 112 ? 4.794 -15.410 14.942 1.00 0.00 ? ? ? ? ? 112 ALA A O 9 ATOM 20058 C CB . ALA A 1 112 ? 2.609 -16.318 17.517 1.00 0.00 ? ? ? ? ? 112 ALA A CB 9 ATOM 20059 H H . ALA A 1 112 ? 0.977 -15.028 16.039 1.00 0.00 ? ? ? ? ? 112 ALA A H 9 ATOM 20060 H HA . ALA A 1 112 ? 3.677 -14.528 17.009 1.00 0.00 ? ? ? ? ? 112 ALA A HA 9 ATOM 20061 H HB1 . ALA A 1 112 ? 1.919 -15.910 18.256 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 9 ATOM 20062 H HB2 . ALA A 1 112 ? 2.128 -17.140 16.986 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 9 ATOM 20063 H HB3 . ALA A 1 112 ? 3.504 -16.685 18.019 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 9 ATOM 20064 N N . GLU A 1 113 ? 2.954 -16.679 14.600 1.00 0.00 ? ? ? ? ? 113 GLU A N 9 ATOM 20065 C CA . GLU A 1 113 ? 3.470 -17.298 13.390 1.00 0.00 ? ? ? ? ? 113 GLU A CA 9 ATOM 20066 C C . GLU A 1 113 ? 4.247 -16.275 12.560 1.00 0.00 ? ? ? ? ? 113 GLU A C 9 ATOM 20067 O O . GLU A 1 113 ? 5.373 -16.537 12.141 1.00 0.00 ? ? ? ? ? 113 GLU A O 9 ATOM 20068 C CB . GLU A 1 113 ? 2.340 -17.925 12.571 1.00 0.00 ? ? ? ? ? 113 GLU A CB 9 ATOM 20069 C CG . GLU A 1 113 ? 1.965 -19.303 13.118 1.00 0.00 ? ? ? ? ? 113 GLU A CG 9 ATOM 20070 C CD . GLU A 1 113 ? 2.566 -20.417 12.259 1.00 0.00 ? ? ? ? ? 113 GLU A CD 9 ATOM 20071 O OE1 . GLU A 1 113 ? 3.755 -20.276 11.898 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 9 ATOM 20072 O OE2 . GLU A 1 113 ? 1.824 -21.384 11.982 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 9 ATOM 20073 H H . GLU A 1 113 ? 2.040 -16.980 14.871 1.00 0.00 ? ? ? ? ? 113 GLU A H 9 ATOM 20074 H HA . GLU A 1 113 ? 4.142 -18.085 13.732 1.00 0.00 ? ? ? ? ? 113 GLU A HA 9 ATOM 20075 H HB2 . GLU A 1 113 ? 1.467 -17.272 12.589 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 9 ATOM 20076 H HB3 . GLU A 1 113 ? 2.649 -18.015 11.529 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 9 ATOM 20077 H HG2 . GLU A 1 113 ? 2.319 -19.399 14.145 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 9 ATOM 20078 H HG3 . GLU A 1 113 ? 0.880 -19.405 13.144 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 9 ATOM 20079 N N . LEU A 1 114 ? 3.615 -15.130 12.348 1.00 0.00 ? ? ? ? ? 114 LEU A N 9 ATOM 20080 C CA . LEU A 1 114 ? 4.233 -14.066 11.575 1.00 0.00 ? ? ? ? ? 114 LEU A CA 9 ATOM 20081 C C . LEU A 1 114 ? 5.609 -13.748 12.163 1.00 0.00 ? ? ? ? ? 114 LEU A C 9 ATOM 20082 O O . LEU A 1 114 ? 6.633 -14.047 11.551 1.00 0.00 ? ? ? ? ? 114 LEU A O 9 ATOM 20083 C CB . LEU A 1 114 ? 3.304 -12.853 11.495 1.00 0.00 ? ? ? ? ? 114 LEU A CB 9 ATOM 20084 C CG . LEU A 1 114 ? 2.366 -12.805 10.287 1.00 0.00 ? ? ? ? ? 114 LEU A CG 9 ATOM 20085 C CD1 . LEU A 1 114 ? 3.138 -13.027 8.984 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 9 ATOM 20086 C CD2 . LEU A 1 114 ? 1.214 -13.799 10.447 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 9 ATOM 20087 H H . LEU A 1 114 ? 2.699 -14.925 12.692 1.00 0.00 ? ? ? ? ? 114 LEU A H 9 ATOM 20088 H HA . LEU A 1 114 ? 4.368 -14.436 10.559 1.00 0.00 ? ? ? ? ? 114 LEU A HA 9 ATOM 20089 H HB2 . LEU A 1 114 ? 2.698 -12.823 12.401 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 9 ATOM 20090 H HB3 . LEU A 1 114 ? 3.916 -11.951 11.490 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 9 ATOM 20091 H HG . LEU A 1 114 ? 1.927 -11.809 10.234 1.00 0.00 ? ? ? ? ? 114 LEU A HG 9 ATOM 20092 H HD11 . LEU A 1 114 ? 2.865 -13.994 8.561 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 9 ATOM 20093 H HD12 . LEU A 1 114 ? 2.889 -12.237 8.275 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 9 ATOM 20094 H HD13 . LEU A 1 114 ? 4.208 -13.008 9.189 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 9 ATOM 20095 H HD21 . LEU A 1 114 ? 0.876 -14.125 9.463 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 9 ATOM 20096 H HD22 . LEU A 1 114 ? 1.556 -14.663 11.018 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 9 ATOM 20097 H HD23 . LEU A 1 114 ? 0.390 -13.318 10.974 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 9 ATOM 20098 N N . SER A 1 115 ? 5.589 -13.146 13.343 1.00 0.00 ? ? ? ? ? 115 SER A N 9 ATOM 20099 C CA . SER A 1 115 ? 6.823 -12.785 14.020 1.00 0.00 ? ? ? ? ? 115 SER A CA 9 ATOM 20100 C C . SER A 1 115 ? 7.869 -13.883 13.822 1.00 0.00 ? ? ? ? ? 115 SER A C 9 ATOM 20101 O O . SER A 1 115 ? 9.033 -13.595 13.547 1.00 0.00 ? ? ? ? ? 115 SER A O 9 ATOM 20102 C CB . SER A 1 115 ? 6.582 -12.543 15.511 1.00 0.00 ? ? ? ? ? 115 SER A CB 9 ATOM 20103 O OG . SER A 1 115 ? 7.341 -11.442 16.003 1.00 0.00 ? ? ? ? ? 115 SER A OG 9 ATOM 20104 H H . SER A 1 115 ? 4.751 -12.906 13.834 1.00 0.00 ? ? ? ? ? 115 SER A H 9 ATOM 20105 H HA . SER A 1 115 ? 7.149 -11.857 13.550 1.00 0.00 ? ? ? ? ? 115 SER A HA 9 ATOM 20106 H HB2 . SER A 1 115 ? 5.522 -12.358 15.682 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 9 ATOM 20107 H HB3 . SER A 1 115 ? 6.842 -13.442 16.071 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 9 ATOM 20108 H HG . SER A 1 115 ? 7.116 -10.615 15.488 1.00 0.00 ? ? ? ? ? 115 SER A HG 9 ATOM 20109 N N . GLN A 1 116 ? 7.418 -15.120 13.970 1.00 0.00 ? ? ? ? ? 116 GLN A N 9 ATOM 20110 C CA . GLN A 1 116 ? 8.301 -16.263 13.812 1.00 0.00 ? ? ? ? ? 116 GLN A CA 9 ATOM 20111 C C . GLN A 1 116 ? 8.956 -16.240 12.429 1.00 0.00 ? ? ? ? ? 116 GLN A C 9 ATOM 20112 O O . GLN A 1 116 ? 10.177 -16.141 12.318 1.00 0.00 ? ? ? ? ? 116 GLN A O 9 ATOM 20113 C CB . GLN A 1 116 ? 7.546 -17.574 14.039 1.00 0.00 ? ? ? ? ? 116 GLN A CB 9 ATOM 20114 C CG . GLN A 1 116 ? 6.819 -17.562 15.385 1.00 0.00 ? ? ? ? ? 116 GLN A CG 9 ATOM 20115 C CD . GLN A 1 116 ? 7.503 -18.495 16.386 1.00 0.00 ? ? ? ? ? 116 GLN A CD 9 ATOM 20116 O OE1 . GLN A 1 116 ? 8.555 -19.057 16.131 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 9 ATOM 20117 N NE2 . GLN A 1 116 ? 6.848 -18.627 17.536 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 9 ATOM 20118 H H . GLN A 1 116 ? 6.470 -15.346 14.194 1.00 0.00 ? ? ? ? ? 116 GLN A H 9 ATOM 20119 H HA . GLN A 1 116 ? 9.062 -16.150 14.583 1.00 0.00 ? ? ? ? ? 116 GLN A HA 9 ATOM 20120 H HB2 . GLN A 1 116 ? 6.827 -17.729 13.234 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 9 ATOM 20121 H HB3 . GLN A 1 116 ? 8.245 -18.410 14.007 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 9 ATOM 20122 H HG2 . GLN A 1 116 ? 6.799 -16.548 15.782 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 9 ATOM 20123 H HG3 . GLN A 1 116 ? 5.782 -17.870 15.245 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 9 ATOM 20124 H HE21 . GLN A 1 116 ? 5.988 -18.138 17.682 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 9 ATOM 20125 H HE22 . GLN A 1 116 ? 7.216 -19.217 18.256 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 9 ATOM 20126 N N . PHE A 1 117 ? 8.114 -16.332 11.409 1.00 0.00 ? ? ? ? ? 117 PHE A N 9 ATOM 20127 C CA . PHE A 1 117 ? 8.596 -16.323 10.039 1.00 0.00 ? ? ? ? ? 117 PHE A CA 9 ATOM 20128 C C . PHE A 1 117 ? 9.420 -15.065 9.755 1.00 0.00 ? ? ? ? ? 117 PHE A C 9 ATOM 20129 O O . PHE A 1 117 ? 10.416 -15.120 9.035 1.00 0.00 ? ? ? ? ? 117 PHE A O 9 ATOM 20130 C CB . PHE A 1 117 ? 7.364 -16.327 9.131 1.00 0.00 ? ? ? ? ? 117 PHE A CB 9 ATOM 20131 C CG . PHE A 1 117 ? 7.688 -16.202 7.641 1.00 0.00 ? ? ? ? ? 117 PHE A CG 9 ATOM 20132 C CD1 . PHE A 1 117 ? 8.618 -17.019 7.077 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 9 ATOM 20133 C CD2 . PHE A 1 117 ? 7.047 -15.274 6.881 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 9 ATOM 20134 C CE1 . PHE A 1 117 ? 8.918 -16.903 5.694 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 9 ATOM 20135 C CE2 . PHE A 1 117 ? 7.348 -15.158 5.499 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 9 ATOM 20136 C CZ . PHE A 1 117 ? 8.277 -15.975 4.934 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 9 ATOM 20137 H H . PHE A 1 117 ? 7.123 -16.412 11.508 1.00 0.00 ? ? ? ? ? 117 PHE A H 9 ATOM 20138 H HA . PHE A 1 117 ? 9.226 -17.204 9.911 1.00 0.00 ? ? ? ? ? 117 PHE A HA 9 ATOM 20139 H HB2 . PHE A 1 117 ? 6.808 -17.249 9.295 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 9 ATOM 20140 H HB3 . PHE A 1 117 ? 6.710 -15.504 9.421 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 9 ATOM 20141 H HD1 . PHE A 1 117 ? 9.131 -17.763 7.686 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 9 ATOM 20142 H HD2 . PHE A 1 117 ? 6.303 -14.619 7.334 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 9 ATOM 20143 H HE1 . PHE A 1 117 ? 9.663 -17.557 5.241 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 9 ATOM 20144 H HE2 . PHE A 1 117 ? 6.834 -14.414 4.890 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 9 ATOM 20145 H HZ . PHE A 1 117 ? 8.508 -15.886 3.872 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 9 ATOM 20146 N N . TRP A 1 118 ? 8.973 -13.961 10.336 1.00 0.00 ? ? ? ? ? 118 TRP A N 9 ATOM 20147 C CA . TRP A 1 118 ? 9.656 -12.692 10.155 1.00 0.00 ? ? ? ? ? 118 TRP A CA 9 ATOM 20148 C C . TRP A 1 118 ? 10.968 -12.744 10.941 1.00 0.00 ? ? ? ? ? 118 TRP A C 9 ATOM 20149 O O . TRP A 1 118 ? 11.833 -11.886 10.770 1.00 0.00 ? ? ? ? ? 118 TRP A O 9 ATOM 20150 C CB . TRP A 1 118 ? 8.760 -11.523 10.567 1.00 0.00 ? ? ? ? ? 118 TRP A CB 9 ATOM 20151 C CG . TRP A 1 118 ? 7.635 -11.221 9.574 1.00 0.00 ? ? ? ? ? 118 TRP A CG 9 ATOM 20152 C CD1 . TRP A 1 118 ? 6.320 -11.424 9.731 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 9 ATOM 20153 C CD2 . TRP A 1 118 ? 7.782 -10.650 8.257 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 9 ATOM 20154 N NE1 . TRP A 1 118 ? 5.611 -11.027 8.615 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 9 ATOM 20155 C CE2 . TRP A 1 118 ? 6.528 -10.541 7.691 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 9 ATOM 20156 C CE3 . TRP A 1 118 ? 8.935 -10.239 7.567 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 9 ATOM 20157 C CZ2 . TRP A 1 118 ? 6.308 -10.023 6.409 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 9 ATOM 20158 C CZ3 . TRP A 1 118 ? 8.699 -9.723 6.287 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 9 ATOM 20159 C CH2 . TRP A 1 118 ? 7.443 -9.607 5.702 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 9 ATOM 20160 H H . TRP A 1 118 ? 8.162 -13.925 10.920 1.00 0.00 ? ? ? ? ? 118 TRP A H 9 ATOM 20161 H HA . TRP A 1 118 ? 9.863 -12.573 9.091 1.00 0.00 ? ? ? ? ? 118 TRP A HA 9 ATOM 20162 H HB2 . TRP A 1 118 ? 8.321 -11.740 11.541 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 9 ATOM 20163 H HB3 . TRP A 1 118 ? 9.374 -10.631 10.686 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 9 ATOM 20164 H HD1 . TRP A 1 118 ? 5.867 -11.848 10.627 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 9 ATOM 20165 H HE1 . TRP A 1 118 ? 4.530 -11.083 8.484 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 9 ATOM 20166 H HE3 . TRP A 1 118 ? 9.936 -10.314 7.992 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 9 ATOM 20167 H HZ2 . TRP A 1 118 ? 5.307 -9.948 5.984 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 9 ATOM 20168 H HZ3 . TRP A 1 118 ? 9.560 -9.390 5.708 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 9 ATOM 20169 H HH2 . TRP A 1 118 ? 7.342 -9.194 4.699 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 9 ATOM 20170 N N . LYS A 1 119 ? 11.075 -13.760 11.784 1.00 0.00 ? ? ? ? ? 119 LYS A N 9 ATOM 20171 C CA . LYS A 1 119 ? 12.267 -13.936 12.597 1.00 0.00 ? ? ? ? ? 119 LYS A CA 9 ATOM 20172 C C . LYS A 1 119 ? 13.220 -14.905 11.894 1.00 0.00 ? ? ? ? ? 119 LYS A C 9 ATOM 20173 O O . LYS A 1 119 ? 14.425 -14.883 12.138 1.00 0.00 ? ? ? ? ? 119 LYS A O 9 ATOM 20174 C CB . LYS A 1 119 ? 11.890 -14.366 14.016 1.00 0.00 ? ? ? ? ? 119 LYS A CB 9 ATOM 20175 C CG . LYS A 1 119 ? 12.889 -15.386 14.564 1.00 0.00 ? ? ? ? ? 119 LYS A CG 9 ATOM 20176 C CD . LYS A 1 119 ? 12.575 -16.793 14.049 1.00 0.00 ? ? ? ? ? 119 LYS A CD 9 ATOM 20177 C CE . LYS A 1 119 ? 13.045 -17.858 15.042 1.00 0.00 ? ? ? ? ? 119 LYS A CE 9 ATOM 20178 N NZ . LYS A 1 119 ? 14.524 -17.895 15.101 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 9 ATOM 20179 H H . LYS A 1 119 ? 10.367 -14.454 11.917 1.00 0.00 ? ? ? ? ? 119 LYS A H 9 ATOM 20180 H HA . LYS A 1 119 ? 12.756 -12.965 12.674 1.00 0.00 ? ? ? ? ? 119 LYS A HA 9 ATOM 20181 H HB2 . LYS A 1 119 ? 11.860 -13.494 14.669 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 9 ATOM 20182 H HB3 . LYS A 1 119 ? 10.888 -14.797 14.015 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 9 ATOM 20183 H HG2 . LYS A 1 119 ? 13.900 -15.105 14.269 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 9 ATOM 20184 H HG3 . LYS A 1 119 ? 12.862 -15.379 15.653 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 9 ATOM 20185 H HD2 . LYS A 1 119 ? 11.503 -16.892 13.884 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 9 ATOM 20186 H HD3 . LYS A 1 119 ? 13.062 -16.949 13.086 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 9 ATOM 20187 H HE2 . LYS A 1 119 ? 12.641 -17.644 16.032 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 9 ATOM 20188 H HE3 . LYS A 1 119 ? 12.662 -18.834 14.746 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 9 ATOM 20189 H HZ1 . LYS A 1 119 ? 14.857 -17.103 15.613 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 9 ATOM 20190 H HZ2 . LYS A 1 119 ? 14.818 -18.735 15.557 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 9 ATOM 20191 H HZ3 . LYS A 1 119 ? 14.895 -17.873 14.172 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 9 ATOM 20192 N N . GLU A 1 120 ? 12.644 -15.732 11.034 1.00 0.00 ? ? ? ? ? 120 GLU A N 9 ATOM 20193 C CA . GLU A 1 120 ? 13.427 -16.707 10.294 1.00 0.00 ? ? ? ? ? 120 GLU A CA 9 ATOM 20194 C C . GLU A 1 120 ? 13.729 -16.187 8.887 1.00 0.00 ? ? ? ? ? 120 GLU A C 9 ATOM 20195 O O . GLU A 1 120 ? 14.850 -16.322 8.399 1.00 0.00 ? ? ? ? ? 120 GLU A O 9 ATOM 20196 C CB . GLU A 1 120 ? 12.709 -18.057 10.237 1.00 0.00 ? ? ? ? ? 120 GLU A CB 9 ATOM 20197 C CG . GLU A 1 120 ? 12.953 -18.862 11.515 1.00 0.00 ? ? ? ? ? 120 GLU A CG 9 ATOM 20198 C CD . GLU A 1 120 ? 13.166 -20.343 11.198 1.00 0.00 ? ? ? ? ? 120 GLU A CD 9 ATOM 20199 O OE1 . GLU A 1 120 ? 14.348 -20.743 11.124 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 9 ATOM 20200 O OE2 . GLU A 1 120 ? 12.143 -21.042 11.037 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 9 ATOM 20201 H H . GLU A 1 120 ? 11.662 -15.743 10.841 1.00 0.00 ? ? ? ? ? 120 GLU A H 9 ATOM 20202 H HA . GLU A 1 120 ? 14.355 -16.819 10.854 1.00 0.00 ? ? ? ? ? 120 GLU A HA 9 ATOM 20203 H HB2 . GLU A 1 120 ? 11.639 -17.899 10.100 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 9 ATOM 20204 H HB3 . GLU A 1 120 ? 13.060 -18.623 9.374 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 9 ATOM 20205 H HG2 . GLU A 1 120 ? 13.825 -18.468 12.036 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 9 ATOM 20206 H HG3 . GLU A 1 120 ? 12.102 -18.749 12.187 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 9 ATOM 20207 N N . VAL A 1 121 ? 12.709 -15.602 8.275 1.00 0.00 ? ? ? ? ? 121 VAL A N 9 ATOM 20208 C CA . VAL A 1 121 ? 12.852 -15.061 6.934 1.00 0.00 ? ? ? ? ? 121 VAL A CA 9 ATOM 20209 C C . VAL A 1 121 ? 13.759 -13.830 6.979 1.00 0.00 ? ? ? ? ? 121 VAL A C 9 ATOM 20210 O O . VAL A 1 121 ? 13.491 -12.884 7.718 1.00 0.00 ? ? ? ? ? 121 VAL A O 9 ATOM 20211 C CB . VAL A 1 121 ? 11.474 -14.767 6.339 1.00 0.00 ? ? ? ? ? 121 VAL A CB 9 ATOM 20212 C CG1 . VAL A 1 121 ? 10.829 -13.558 7.021 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 9 ATOM 20213 C CG2 . VAL A 1 121 ? 11.562 -14.560 4.826 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 9 ATOM 20214 H H . VAL A 1 121 ? 11.801 -15.496 8.679 1.00 0.00 ? ? ? ? ? 121 VAL A H 9 ATOM 20215 H HA . VAL A 1 121 ? 13.328 -15.826 6.320 1.00 0.00 ? ? ? ? ? 121 VAL A HA 9 ATOM 20216 H HB . VAL A 1 121 ? 10.838 -15.633 6.522 1.00 0.00 ? ? ? ? ? 121 VAL A HB 9 ATOM 20217 H HG11 . VAL A 1 121 ? 9.769 -13.754 7.181 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 9 ATOM 20218 H HG12 . VAL A 1 121 ? 11.315 -13.381 7.980 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 9 ATOM 20219 H HG13 . VAL A 1 121 ? 10.944 -12.679 6.387 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 9 ATOM 20220 H HG21 . VAL A 1 121 ? 12.493 -14.989 4.454 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 9 ATOM 20221 H HG22 . VAL A 1 121 ? 10.718 -15.052 4.342 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 9 ATOM 20222 H HG23 . VAL A 1 121 ? 11.538 -13.494 4.602 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 9 ATOM 20223 N N . PRO A 1 122 ? 14.842 -13.884 6.159 1.00 0.00 ? ? ? ? ? 122 PRO A N 9 ATOM 20224 C CA . PRO A 1 122 ? 15.791 -12.784 6.098 1.00 0.00 ? ? ? ? ? 122 PRO A CA 9 ATOM 20225 C C . PRO A 1 122 ? 15.213 -11.604 5.315 1.00 0.00 ? ? ? ? ? 122 PRO A C 9 ATOM 20226 O O . PRO A 1 122 ? 14.200 -11.745 4.630 1.00 0.00 ? ? ? ? ? 122 PRO A O 9 ATOM 20227 C CB . PRO A 1 122 ? 17.035 -13.373 5.454 1.00 0.00 ? ? ? ? ? 122 PRO A CB 9 ATOM 20228 C CG . PRO A 1 122 ? 16.581 -14.645 4.757 1.00 0.00 ? ? ? ? ? 122 PRO A CG 9 ATOM 20229 C CD . PRO A 1 122 ? 15.192 -14.988 5.270 1.00 0.00 ? ? ? ? ? 122 PRO A CD 9 ATOM 20230 H HA . PRO A 1 122 ? 15.978 -12.437 7.017 1.00 0.00 ? ? ? ? ? 122 PRO A HA 9 ATOM 20231 H HB2 . PRO A 1 122 ? 17.474 -12.674 4.743 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 9 ATOM 20232 H HB3 . PRO A 1 122 ? 17.798 -13.588 6.202 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 9 ATOM 20233 H HG2 . PRO A 1 122 ? 16.564 -14.503 3.676 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 9 ATOM 20234 H HG3 . PRO A 1 122 ? 17.275 -15.461 4.960 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 9 ATOM 20235 H HD2 . PRO A 1 122 ? 14.478 -15.079 4.452 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 9 ATOM 20236 H HD3 . PRO A 1 122 ? 15.190 -15.940 5.802 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 9 ATOM 20237 N N . ARG A 1 123 ? 15.881 -10.467 5.441 1.00 0.00 ? ? ? ? ? 123 ARG A N 9 ATOM 20238 C CA . ARG A 1 123 ? 15.446 -9.263 4.753 1.00 0.00 ? ? ? ? ? 123 ARG A CA 9 ATOM 20239 C C . ARG A 1 123 ? 15.880 -9.304 3.286 1.00 0.00 ? ? ? ? ? 123 ARG A C 9 ATOM 20240 O O . ARG A 1 123 ? 15.588 -8.384 2.524 1.00 0.00 ? ? ? ? ? 123 ARG A O 9 ATOM 20241 C CB . ARG A 1 123 ? 16.026 -8.011 5.415 1.00 0.00 ? ? ? ? ? 123 ARG A CB 9 ATOM 20242 C CG . ARG A 1 123 ? 17.490 -8.224 5.803 1.00 0.00 ? ? ? ? ? 123 ARG A CG 9 ATOM 20243 C CD . ARG A 1 123 ? 18.262 -8.912 4.674 1.00 0.00 ? ? ? ? ? 123 ARG A CD 9 ATOM 20244 N NE . ARG A 1 123 ? 19.717 -8.823 4.929 1.00 0.00 ? ? ? ? ? 123 ARG A NE 9 ATOM 20245 C CZ . ARG A 1 123 ? 20.379 -9.608 5.790 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 9 ATOM 20246 N NH1 . ARG A 1 123 ? 19.719 -10.545 6.485 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 9 ATOM 20247 N NH2 . ARG A 1 123 ? 21.700 -9.456 5.957 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 9 ATOM 20248 H H . ARG A 1 123 ? 16.703 -10.361 6.000 1.00 0.00 ? ? ? ? ? 123 ARG A H 9 ATOM 20249 H HA . ARG A 1 123 ? 14.360 -9.269 4.842 1.00 0.00 ? ? ? ? ? 123 ARG A HA 9 ATOM 20250 H HB2 . ARG A 1 123 ? 15.946 -7.165 4.732 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 9 ATOM 20251 H HB3 . ARG A 1 123 ? 15.444 -7.762 6.302 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 9 ATOM 20252 H HG2 . ARG A 1 123 ? 17.953 -7.264 6.031 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 9 ATOM 20253 H HG3 . ARG A 1 123 ? 17.546 -8.829 6.708 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 9 ATOM 20254 H HD2 . ARG A 1 123 ? 17.960 -9.957 4.601 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 9 ATOM 20255 H HD3 . ARG A 1 123 ? 18.022 -8.444 3.720 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 9 ATOM 20256 H HE . ARG A 1 123 ? 20.240 -8.134 4.426 1.00 0.00 ? ? ? ? ? 123 ARG A HE 9 ATOM 20257 H HH11 . ARG A 1 123 ? 18.734 -10.659 6.361 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 9 ATOM 20258 H HH12 . ARG A 1 123 ? 20.213 -11.131 7.128 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 9 ATOM 20259 H HH21 . ARG A 1 123 ? 22.192 -8.757 5.438 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 9 ATOM 20260 H HH22 . ARG A 1 123 ? 22.193 -10.041 6.600 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 9 ATOM 20261 N N . ASN A 1 124 ? 16.569 -10.380 2.936 1.00 0.00 ? ? ? ? ? 124 ASN A N 9 ATOM 20262 C CA . ASN A 1 124 ? 17.046 -10.553 1.575 1.00 0.00 ? ? ? ? ? 124 ASN A CA 9 ATOM 20263 C C . ASN A 1 124 ? 16.144 -11.551 0.846 1.00 0.00 ? ? ? ? ? 124 ASN A C 9 ATOM 20264 O O . ASN A 1 124 ? 16.325 -11.803 -0.345 1.00 0.00 ? ? ? ? ? 124 ASN A O 9 ATOM 20265 C CB . ASN A 1 124 ? 18.473 -11.104 1.556 1.00 0.00 ? ? ? ? ? 124 ASN A CB 9 ATOM 20266 C CG . ASN A 1 124 ? 18.719 -12.029 2.750 1.00 0.00 ? ? ? ? ? 124 ASN A CG 9 ATOM 20267 O OD1 . ASN A 1 124 ? 19.108 -11.606 3.826 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 9 ATOM 20268 N ND2 . ASN A 1 124 ? 18.470 -13.311 2.500 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 9 ATOM 20269 H H . ASN A 1 124 ? 16.802 -11.124 3.563 1.00 0.00 ? ? ? ? ? 124 ASN A H 9 ATOM 20270 H HA . ASN A 1 124 ? 17.011 -9.558 1.130 1.00 0.00 ? ? ? ? ? 124 ASN A HA 9 ATOM 20271 H HB2 . ASN A 1 124 ? 18.644 -11.649 0.628 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 9 ATOM 20272 H HB3 . ASN A 1 124 ? 19.185 -10.279 1.578 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 9 ATOM 20273 H HD21 . ASN A 1 124 ? 18.153 -13.592 1.595 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 9 ATOM 20274 H HD22 . ASN A 1 124 ? 18.602 -13.995 3.219 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 9 ATOM 20275 N N . LYS A 1 125 ? 15.192 -12.094 1.591 1.00 0.00 ? ? ? ? ? 125 LYS A N 9 ATOM 20276 C CA . LYS A 1 125 ? 14.262 -13.059 1.031 1.00 0.00 ? ? ? ? ? 125 LYS A CA 9 ATOM 20277 C C . LYS A 1 125 ? 12.877 -12.419 0.917 1.00 0.00 ? ? ? ? ? 125 LYS A C 9 ATOM 20278 O O . LYS A 1 125 ? 12.086 -12.793 0.053 1.00 0.00 ? ? ? ? ? 125 LYS A O 9 ATOM 20279 C CB . LYS A 1 125 ? 14.276 -14.353 1.847 1.00 0.00 ? ? ? ? ? 125 LYS A CB 9 ATOM 20280 C CG . LYS A 1 125 ? 15.603 -15.095 1.676 1.00 0.00 ? ? ? ? ? 125 LYS A CG 9 ATOM 20281 C CD . LYS A 1 125 ? 15.629 -15.876 0.360 1.00 0.00 ? ? ? ? ? 125 LYS A CD 9 ATOM 20282 C CE . LYS A 1 125 ? 16.513 -17.119 0.478 1.00 0.00 ? ? ? ? ? 125 LYS A CE 9 ATOM 20283 N NZ . LYS A 1 125 ? 16.759 -17.708 -0.857 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 9 ATOM 20284 H H . LYS A 1 125 ? 15.052 -11.884 2.559 1.00 0.00 ? ? ? ? ? 125 LYS A H 9 ATOM 20285 H HA . LYS A 1 125 ? 14.612 -13.306 0.029 1.00 0.00 ? ? ? ? ? 125 LYS A HA 9 ATOM 20286 H HB2 . LYS A 1 125 ? 14.117 -14.125 2.901 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 9 ATOM 20287 H HB3 . LYS A 1 125 ? 13.453 -14.995 1.533 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 9 ATOM 20288 H HG2 . LYS A 1 125 ? 16.428 -14.382 1.696 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 9 ATOM 20289 H HG3 . LYS A 1 125 ? 15.753 -15.778 2.512 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 9 ATOM 20290 H HD2 . LYS A 1 125 ? 14.615 -16.170 0.088 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 9 ATOM 20291 H HD3 . LYS A 1 125 ? 16.001 -15.235 -0.440 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 9 ATOM 20292 H HE2 . LYS A 1 125 ? 17.461 -16.856 0.947 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 9 ATOM 20293 H HE3 . LYS A 1 125 ? 16.032 -17.854 1.123 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 9 ATOM 20294 H HZ1 . LYS A 1 125 ? 16.695 -18.704 -0.799 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 9 ATOM 20295 H HZ2 . LYS A 1 125 ? 16.076 -17.367 -1.503 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 9 ATOM 20296 H HZ3 . LYS A 1 125 ? 17.673 -17.451 -1.171 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 9 ATOM 20297 N N . VAL A 1 126 ? 12.626 -11.465 1.802 1.00 0.00 ? ? ? ? ? 126 VAL A N 9 ATOM 20298 C CA . VAL A 1 126 ? 11.350 -10.770 1.811 1.00 0.00 ? ? ? ? ? 126 VAL A CA 9 ATOM 20299 C C . VAL A 1 126 ? 11.441 -9.534 0.914 1.00 0.00 ? ? ? ? ? 126 VAL A C 9 ATOM 20300 O O . VAL A 1 126 ? 12.459 -8.843 0.905 1.00 0.00 ? ? ? ? ? 126 VAL A O 9 ATOM 20301 C CB . VAL A 1 126 ? 10.946 -10.437 3.249 1.00 0.00 ? ? ? ? ? 126 VAL A CB 9 ATOM 20302 C CG1 . VAL A 1 126 ? 12.061 -9.676 3.969 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 9 ATOM 20303 C CG2 . VAL A 1 126 ? 9.635 -9.649 3.282 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 9 ATOM 20304 H H . VAL A 1 126 ? 13.275 -11.167 2.501 1.00 0.00 ? ? ? ? ? 126 VAL A H 9 ATOM 20305 H HA . VAL A 1 126 ? 10.603 -11.448 1.399 1.00 0.00 ? ? ? ? ? 126 VAL A HA 9 ATOM 20306 H HB . VAL A 1 126 ? 10.786 -11.376 3.778 1.00 0.00 ? ? ? ? ? 126 VAL A HB 9 ATOM 20307 H HG11 . VAL A 1 126 ? 11.653 -8.767 4.412 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 9 ATOM 20308 H HG12 . VAL A 1 126 ? 12.483 -10.305 4.753 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 9 ATOM 20309 H HG13 . VAL A 1 126 ? 12.842 -9.413 3.255 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 9 ATOM 20310 H HG21 . VAL A 1 126 ? 8.949 -10.115 3.989 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 9 ATOM 20311 H HG22 . VAL A 1 126 ? 9.835 -8.624 3.591 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 9 ATOM 20312 H HG23 . VAL A 1 126 ? 9.187 -9.648 2.288 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 9 ATOM 20313 N N . MET A 1 127 ? 10.364 -9.293 0.181 1.00 0.00 ? ? ? ? ? 127 MET A N 9 ATOM 20314 C CA . MET A 1 127 ? 10.309 -8.152 -0.717 1.00 0.00 ? ? ? ? ? 127 MET A CA 9 ATOM 20315 C C . MET A 1 127 ? 9.996 -6.866 0.049 1.00 0.00 ? ? ? ? ? 127 MET A C 9 ATOM 20316 O O . MET A 1 127 ? 9.401 -6.909 1.125 1.00 0.00 ? ? ? ? ? 127 MET A O 9 ATOM 20317 C CB . MET A 1 127 ? 9.234 -8.389 -1.779 1.00 0.00 ? ? ? ? ? 127 MET A CB 9 ATOM 20318 C CG . MET A 1 127 ? 9.080 -7.167 -2.685 1.00 0.00 ? ? ? ? ? 127 MET A CG 9 ATOM 20319 S SD . MET A 1 127 ? 7.762 -7.438 -3.858 1.00 0.00 ? ? ? ? ? 127 MET A SD 9 ATOM 20320 C CE . MET A 1 127 ? 6.358 -7.431 -2.754 1.00 0.00 ? ? ? ? ? 127 MET A CE 9 ATOM 20321 H H . MET A 1 127 ? 9.540 -9.860 0.195 1.00 0.00 ? ? ? ? ? 127 MET A H 9 ATOM 20322 H HA . MET A 1 127 ? 11.301 -8.085 -1.165 1.00 0.00 ? ? ? ? ? 127 MET A HA 9 ATOM 20323 H HB2 . MET A 1 127 ? 9.496 -9.261 -2.379 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 9 ATOM 20324 H HB3 . MET A 1 127 ? 8.282 -8.610 -1.295 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 9 ATOM 20325 H HG2 . MET A 1 127 ? 8.866 -6.283 -2.084 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 9 ATOM 20326 H HG3 . MET A 1 127 ? 10.014 -6.975 -3.214 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 9 ATOM 20327 H HE1 . MET A 1 127 ? 6.614 -6.885 -1.846 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 9 ATOM 20328 H HE2 . MET A 1 127 ? 5.514 -6.945 -3.244 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 9 ATOM 20329 H HE3 . MET A 1 127 ? 6.091 -8.456 -2.500 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 9 ATOM 20330 N N . GLU A 1 128 ? 10.410 -5.751 -0.535 1.00 0.00 ? ? ? ? ? 128 GLU A N 9 ATOM 20331 C CA . GLU A 1 128 ? 10.181 -4.454 0.079 1.00 0.00 ? ? ? ? ? 128 GLU A CA 9 ATOM 20332 C C . GLU A 1 128 ? 9.681 -3.454 -0.965 1.00 0.00 ? ? ? ? ? 128 GLU A C 9 ATOM 20333 O O . GLU A 1 128 ? 10.357 -3.200 -1.960 1.00 0.00 ? ? ? ? ? 128 GLU A O 9 ATOM 20334 C CB . GLU A 1 128 ? 11.448 -3.942 0.767 1.00 0.00 ? ? ? ? ? 128 GLU A CB 9 ATOM 20335 C CG . GLU A 1 128 ? 11.748 -4.746 2.033 1.00 0.00 ? ? ? ? ? 128 GLU A CG 9 ATOM 20336 C CD . GLU A 1 128 ? 12.920 -4.136 2.805 1.00 0.00 ? ? ? ? ? 128 GLU A CD 9 ATOM 20337 O OE1 . GLU A 1 128 ? 12.967 -2.889 2.874 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 9 ATOM 20338 O OE2 . GLU A 1 128 ? 13.743 -4.931 3.310 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 9 ATOM 20339 H H . GLU A 1 128 ? 10.893 -5.725 -1.410 1.00 0.00 ? ? ? ? ? 128 GLU A H 9 ATOM 20340 H HA . GLU A 1 128 ? 9.410 -4.622 0.831 1.00 0.00 ? ? ? ? ? 128 GLU A HA 9 ATOM 20341 H HB2 . GLU A 1 128 ? 12.292 -4.010 0.080 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 9 ATOM 20342 H HB3 . GLU A 1 128 ? 11.328 -2.888 1.020 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 9 ATOM 20343 H HG2 . GLU A 1 128 ? 10.864 -4.772 2.669 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 9 ATOM 20344 H HG3 . GLU A 1 128 ? 11.981 -5.777 1.767 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 9 ATOM 20345 N N . HIS A 1 129 ? 8.501 -2.913 -0.701 1.00 0.00 ? ? ? ? ? 129 HIS A N 9 ATOM 20346 C CA . HIS A 1 129 ? 7.902 -1.946 -1.605 1.00 0.00 ? ? ? ? ? 129 HIS A CA 9 ATOM 20347 C C . HIS A 1 129 ? 7.617 -0.645 -0.850 1.00 0.00 ? ? ? ? ? 129 HIS A C 9 ATOM 20348 O O . HIS A 1 129 ? 6.929 -0.653 0.169 1.00 0.00 ? ? ? ? ? 129 HIS A O 9 ATOM 20349 C CB . HIS A 1 129 ? 6.655 -2.527 -2.275 1.00 0.00 ? ? ? ? ? 129 HIS A CB 9 ATOM 20350 C CG . HIS A 1 129 ? 6.017 -1.607 -3.288 1.00 0.00 ? ? ? ? ? 129 HIS A CG 9 ATOM 20351 N ND1 . HIS A 1 129 ? 6.461 -1.508 -4.595 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 9 ATOM 20352 C CD2 . HIS A 1 129 ? 4.964 -0.748 -3.173 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 9 ATOM 20353 C CE1 . HIS A 1 129 ? 5.703 -0.625 -5.229 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 9 ATOM 20354 N NE2 . HIS A 1 129 ? 4.776 -0.155 -4.345 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 9 ATOM 20355 H H . HIS A 1 129 ? 7.957 -3.125 0.112 1.00 0.00 ? ? ? ? ? 129 HIS A H 9 ATOM 20356 H HA . HIS A 1 129 ? 8.637 -1.749 -2.385 1.00 0.00 ? ? ? ? ? 129 HIS A HA 9 ATOM 20357 H HB2 . HIS A 1 129 ? 6.923 -3.463 -2.766 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 9 ATOM 20358 H HB3 . HIS A 1 129 ? 5.922 -2.770 -1.506 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 9 ATOM 20359 H HD1 . HIS A 1 129 ? 7.225 -2.016 -4.994 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 9 ATOM 20360 H HD2 . HIS A 1 129 ? 4.377 -0.578 -2.270 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 9 ATOM 20361 H HE1 . HIS A 1 129 ? 5.802 -0.327 -6.272 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 9 ATOM 20362 N N . ARG A 1 130 ? 8.161 0.440 -1.380 1.00 0.00 ? ? ? ? ? 130 ARG A N 9 ATOM 20363 C CA . ARG A 1 130 ? 7.974 1.745 -0.769 1.00 0.00 ? ? ? ? ? 130 ARG A CA 9 ATOM 20364 C C . ARG A 1 130 ? 6.909 2.539 -1.529 1.00 0.00 ? ? ? ? ? 130 ARG A C 9 ATOM 20365 O O . ARG A 1 130 ? 7.048 2.782 -2.727 1.00 0.00 ? ? ? ? ? 130 ARG A O 9 ATOM 20366 C CB . ARG A 1 130 ? 9.281 2.540 -0.757 1.00 0.00 ? ? ? ? ? 130 ARG A CB 9 ATOM 20367 C CG . ARG A 1 130 ? 9.857 2.627 0.658 1.00 0.00 ? ? ? ? ? 130 ARG A CG 9 ATOM 20368 C CD . ARG A 1 130 ? 11.167 1.844 0.766 1.00 0.00 ? ? ? ? ? 130 ARG A CD 9 ATOM 20369 N NE . ARG A 1 130 ? 12.310 2.780 0.849 1.00 0.00 ? ? ? ? ? 130 ARG A NE 9 ATOM 20370 C CZ . ARG A 1 130 ? 13.556 2.417 1.185 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 9 ATOM 20371 N NH1 . ARG A 1 130 ? 13.826 1.137 1.473 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 9 ATOM 20372 N NH2 . ARG A 1 130 ? 14.531 3.335 1.234 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 9 ATOM 20373 H H . ARG A 1 130 ? 8.719 0.438 -2.209 1.00 0.00 ? ? ? ? ? 130 ARG A H 9 ATOM 20374 H HA . ARG A 1 130 ? 7.651 1.532 0.250 1.00 0.00 ? ? ? ? ? 130 ARG A HA 9 ATOM 20375 H HB2 . ARG A 1 130 ? 10.005 2.066 -1.419 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 9 ATOM 20376 H HB3 . ARG A 1 130 ? 9.105 3.544 -1.143 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 9 ATOM 20377 H HG2 . ARG A 1 130 ? 10.029 3.670 0.921 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 9 ATOM 20378 H HG3 . ARG A 1 130 ? 9.134 2.233 1.373 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 9 ATOM 20379 H HD2 . ARG A 1 130 ? 11.146 1.204 1.648 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 9 ATOM 20380 H HD3 . ARG A 1 130 ? 11.282 1.191 -0.099 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 9 ATOM 20381 H HE . ARG A 1 130 ? 12.143 3.744 0.640 1.00 0.00 ? ? ? ? ? 130 ARG A HE 9 ATOM 20382 H HH11 . ARG A 1 130 ? 13.098 0.452 1.437 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 9 ATOM 20383 H HH12 . ARG A 1 130 ? 14.755 0.866 1.724 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 9 ATOM 20384 H HH21 . ARG A 1 130 ? 14.329 4.291 1.019 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 9 ATOM 20385 H HH22 . ARG A 1 130 ? 15.460 3.064 1.485 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 9 ATOM 20386 N N . LEU A 1 131 ? 5.871 2.923 -0.801 1.00 0.00 ? ? ? ? ? 131 LEU A N 9 ATOM 20387 C CA . LEU A 1 131 ? 4.783 3.684 -1.392 1.00 0.00 ? ? ? ? ? 131 LEU A CA 9 ATOM 20388 C C . LEU A 1 131 ? 5.059 5.179 -1.215 1.00 0.00 ? ? ? ? ? 131 LEU A C 9 ATOM 20389 O O . LEU A 1 131 ? 5.622 5.595 -0.204 1.00 0.00 ? ? ? ? ? 131 LEU A O 9 ATOM 20390 C CB . LEU A 1 131 ? 3.439 3.235 -0.816 1.00 0.00 ? ? ? ? ? 131 LEU A CB 9 ATOM 20391 C CG . LEU A 1 131 ? 2.445 2.642 -1.816 1.00 0.00 ? ? ? ? ? 131 LEU A CG 9 ATOM 20392 C CD1 . LEU A 1 131 ? 2.372 3.492 -3.086 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 9 ATOM 20393 C CD2 . LEU A 1 131 ? 2.782 1.181 -2.123 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 9 ATOM 20394 H H . LEU A 1 131 ? 5.766 2.722 0.173 1.00 0.00 ? ? ? ? ? 131 LEU A H 9 ATOM 20395 H HA . LEU A 1 131 ? 4.769 3.460 -2.458 1.00 0.00 ? ? ? ? ? 131 LEU A HA 9 ATOM 20396 H HB2 . LEU A 1 131 ? 3.629 2.493 -0.039 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 9 ATOM 20397 H HB3 . LEU A 1 131 ? 2.970 4.090 -0.331 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 9 ATOM 20398 H HG . LEU A 1 131 ? 1.455 2.655 -1.362 1.00 0.00 ? ? ? ? ? 131 LEU A HG 9 ATOM 20399 H HD11 . LEU A 1 131 ? 3.243 3.290 -3.709 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 9 ATOM 20400 H HD12 . LEU A 1 131 ? 1.465 3.244 -3.637 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 9 ATOM 20401 H HD13 . LEU A 1 131 ? 2.356 4.548 -2.815 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 9 ATOM 20402 H HD21 . LEU A 1 131 ? 3.277 0.733 -1.262 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 9 ATOM 20403 H HD22 . LEU A 1 131 ? 1.864 0.634 -2.340 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 9 ATOM 20404 H HD23 . LEU A 1 131 ? 3.445 1.135 -2.987 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 9 ATOM 20405 N N . ARG A 1 132 ? 4.649 5.946 -2.215 1.00 0.00 ? ? ? ? ? 132 ARG A N 9 ATOM 20406 C CA . ARG A 1 132 ? 4.845 7.385 -2.183 1.00 0.00 ? ? ? ? ? 132 ARG A CA 9 ATOM 20407 C C . ARG A 1 132 ? 3.494 8.105 -2.184 1.00 0.00 ? ? ? ? ? 132 ARG A C 9 ATOM 20408 O O . ARG A 1 132 ? 2.517 7.597 -2.731 1.00 0.00 ? ? ? ? ? 132 ARG A O 9 ATOM 20409 C CB . ARG A 1 132 ? 5.667 7.857 -3.384 1.00 0.00 ? ? ? ? ? 132 ARG A CB 9 ATOM 20410 C CG . ARG A 1 132 ? 4.938 7.560 -4.697 1.00 0.00 ? ? ? ? ? 132 ARG A CG 9 ATOM 20411 C CD . ARG A 1 132 ? 5.308 8.584 -5.772 1.00 0.00 ? ? ? ? ? 132 ARG A CD 9 ATOM 20412 N NE . ARG A 1 132 ? 5.056 9.954 -5.274 1.00 0.00 ? ? ? ? ? 132 ARG A NE 9 ATOM 20413 C CZ . ARG A 1 132 ? 5.469 11.067 -5.896 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 9 ATOM 20414 N NH1 . ARG A 1 132 ? 6.155 10.978 -7.043 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 9 ATOM 20415 N NH2 . ARG A 1 132 ? 5.195 12.269 -5.370 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 9 ATOM 20416 H H . ARG A 1 132 ? 4.192 5.600 -3.034 1.00 0.00 ? ? ? ? ? 132 ARG A H 9 ATOM 20417 H HA . ARG A 1 132 ? 5.388 7.572 -1.257 1.00 0.00 ? ? ? ? ? 132 ARG A HA 9 ATOM 20418 H HB2 . ARG A 1 132 ? 5.855 8.927 -3.303 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 9 ATOM 20419 H HB3 . ARG A 1 132 ? 6.637 7.361 -3.383 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 9 ATOM 20420 H HG2 . ARG A 1 132 ? 5.195 6.558 -5.041 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 9 ATOM 20421 H HG3 . ARG A 1 132 ? 3.861 7.574 -4.531 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 9 ATOM 20422 H HD2 . ARG A 1 132 ? 6.357 8.474 -6.045 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 9 ATOM 20423 H HD3 . ARG A 1 132 ? 4.723 8.403 -6.674 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 9 ATOM 20424 H HE . ARG A 1 132 ? 4.546 10.056 -4.420 1.00 0.00 ? ? ? ? ? 132 ARG A HE 9 ATOM 20425 H HH11 . ARG A 1 132 ? 6.360 10.082 -7.435 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 9 ATOM 20426 H HH12 . ARG A 1 132 ? 6.463 11.809 -7.507 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 9 ATOM 20427 H HH21 . ARG A 1 132 ? 4.682 12.335 -4.514 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 9 ATOM 20428 H HH22 . ARG A 1 132 ? 5.503 13.100 -5.834 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 9 ATOM 20429 N N . CYS A 1 133 ? 3.483 9.276 -1.564 1.00 0.00 ? ? ? ? ? 133 CYS A N 9 ATOM 20430 C CA . CYS A 1 133 ? 2.269 10.070 -1.486 1.00 0.00 ? ? ? ? ? 133 CYS A CA 9 ATOM 20431 C C . CYS A 1 133 ? 2.201 10.965 -2.725 1.00 0.00 ? ? ? ? ? 133 CYS A C 9 ATOM 20432 O O . CYS A 1 133 ? 3.183 11.615 -3.080 1.00 0.00 ? ? ? ? ? 133 CYS A O 9 ATOM 20433 C CB . CYS A 1 133 ? 2.206 10.881 -0.191 1.00 0.00 ? ? ? ? ? 133 CYS A CB 9 ATOM 20434 S SG . CYS A 1 133 ? 2.836 9.881 1.206 1.00 0.00 ? ? ? ? ? 133 CYS A SG 9 ATOM 20435 H H . CYS A 1 133 ? 4.283 9.681 -1.121 1.00 0.00 ? ? ? ? ? 133 CYS A H 9 ATOM 20436 H HA . CYS A 1 133 ? 1.436 9.367 -1.470 1.00 0.00 ? ? ? ? ? 133 CYS A HA 9 ATOM 20437 H HB2 . CYS A 1 133 ? 2.796 11.792 -0.293 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 9 ATOM 20438 H HB3 . CYS A 1 133 ? 1.178 11.188 0.006 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 9 ATOM 20439 H HG . CYS A 1 133 ? 2.017 10.389 2.122 1.00 0.00 ? ? ? ? ? 133 CYS A HG 9 ATOM 20440 N N . HIS A 1 134 ? 1.031 10.972 -3.347 1.00 0.00 ? ? ? ? ? 134 HIS A N 9 ATOM 20441 C CA . HIS A 1 134 ? 0.822 11.777 -4.539 1.00 0.00 ? ? ? ? ? 134 HIS A CA 9 ATOM 20442 C C . HIS A 1 134 ? 0.173 13.107 -4.151 1.00 0.00 ? ? ? ? ? 134 HIS A C 9 ATOM 20443 O O . HIS A 1 134 ? -1.046 13.254 -4.234 1.00 0.00 ? ? ? ? ? 134 HIS A O 9 ATOM 20444 C CB . HIS A 1 134 ? 0.013 11.004 -5.582 1.00 0.00 ? ? ? ? ? 134 HIS A CB 9 ATOM 20445 C CG . HIS A 1 134 ? 0.713 10.851 -6.912 1.00 0.00 ? ? ? ? ? 134 HIS A CG 9 ATOM 20446 N ND1 . HIS A 1 134 ? 1.665 9.876 -7.150 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 9 ATOM 20447 C CD2 . HIS A 1 134 ? 0.587 11.559 -8.071 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 9 ATOM 20448 C CE1 . HIS A 1 134 ? 2.088 10.001 -8.400 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 9 ATOM 20449 N NE2 . HIS A 1 134 ? 1.419 11.045 -8.968 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 9 ATOM 20450 H H . HIS A 1 134 ? 0.237 10.440 -3.052 1.00 0.00 ? ? ? ? ? 134 HIS A H 9 ATOM 20451 H HA . HIS A 1 134 ? 1.808 11.973 -4.961 1.00 0.00 ? ? ? ? ? 134 HIS A HA 9 ATOM 20452 H HB2 . HIS A 1 134 ? -0.216 10.013 -5.188 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 9 ATOM 20453 H HB3 . HIS A 1 134 ? -0.938 11.512 -5.740 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 9 ATOM 20454 H HD1 . HIS A 1 134 ? 1.981 9.193 -6.492 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 9 ATOM 20455 H HD2 . HIS A 1 134 ? -0.083 12.403 -8.233 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 9 ATOM 20456 H HE1 . HIS A 1 134 ? 2.839 9.379 -8.887 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 9 ATOM 20457 N N . THR A 1 135 ? 1.015 14.042 -3.738 1.00 0.00 ? ? ? ? ? 135 THR A N 9 ATOM 20458 C CA . THR A 1 135 ? 0.538 15.355 -3.337 1.00 0.00 ? ? ? ? ? 135 THR A CA 9 ATOM 20459 C C . THR A 1 135 ? 1.071 16.428 -4.289 1.00 0.00 ? ? ? ? ? 135 THR A C 9 ATOM 20460 O O . THR A 1 135 ? 1.614 16.112 -5.346 1.00 0.00 ? ? ? ? ? 135 THR A O 9 ATOM 20461 C CB . THR A 1 135 ? 0.943 15.580 -1.879 1.00 0.00 ? ? ? ? ? 135 THR A CB 9 ATOM 20462 O OG1 . THR A 1 135 ? 2.365 15.496 -1.896 1.00 0.00 ? ? ? ? ? 135 THR A OG1 9 ATOM 20463 C CG2 . THR A 1 135 ? 0.512 14.430 -0.967 1.00 0.00 ? ? ? ? ? 135 THR A CG2 9 ATOM 20464 H H . THR A 1 135 ? 2.005 13.914 -3.674 1.00 0.00 ? ? ? ? ? 135 THR A H 9 ATOM 20465 H HA . THR A 1 135 ? -0.548 15.365 -3.419 1.00 0.00 ? ? ? ? ? 135 THR A HA 9 ATOM 20466 H HB . THR A 1 135 ? 0.560 16.532 -1.512 1.00 0.00 ? ? ? ? ? 135 THR A HB 9 ATOM 20467 H HG1 . THR A 1 135 ? 2.651 14.538 -1.909 1.00 0.00 ? ? ? ? ? 135 THR A HG1 9 ATOM 20468 H HG21 . THR A 1 135 ? 1.158 14.400 -0.090 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 9 ATOM 20469 H HG22 . THR A 1 135 ? -0.521 14.582 -0.654 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 9 ATOM 20470 H HG23 . THR A 1 135 ? 0.592 13.487 -1.509 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 9 ATOM 20471 N N . VAL A 1 136 ? 0.896 17.676 -3.879 1.00 0.00 ? ? ? ? ? 136 VAL A N 9 ATOM 20472 C CA . VAL A 1 136 ? 1.352 18.798 -4.681 1.00 0.00 ? ? ? ? ? 136 VAL A CA 9 ATOM 20473 C C . VAL A 1 136 ? 2.542 19.465 -3.988 1.00 0.00 ? ? ? ? ? 136 VAL A C 9 ATOM 20474 O O . VAL A 1 136 ? 2.825 19.183 -2.825 1.00 0.00 ? ? ? ? ? 136 VAL A O 9 ATOM 20475 C CB . VAL A 1 136 ? 0.193 19.763 -4.939 1.00 0.00 ? ? ? ? ? 136 VAL A CB 9 ATOM 20476 C CG1 . VAL A 1 136 ? -0.244 20.453 -3.645 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 9 ATOM 20477 C CG2 . VAL A 1 136 ? 0.563 20.790 -6.011 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 9 ATOM 20478 H H . VAL A 1 136 ? 0.453 17.925 -3.017 1.00 0.00 ? ? ? ? ? 136 VAL A H 9 ATOM 20479 H HA . VAL A 1 136 ? 1.683 18.403 -5.642 1.00 0.00 ? ? ? ? ? 136 VAL A HA 9 ATOM 20480 H HB . VAL A 1 136 ? -0.651 19.181 -5.310 1.00 0.00 ? ? ? ? ? 136 VAL A HB 9 ATOM 20481 H HG11 . VAL A 1 136 ? -0.944 21.255 -3.880 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 9 ATOM 20482 H HG12 . VAL A 1 136 ? -0.729 19.727 -2.993 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 9 ATOM 20483 H HG13 . VAL A 1 136 ? 0.629 20.868 -3.142 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 9 ATOM 20484 H HG21 . VAL A 1 136 ? -0.343 21.269 -6.383 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 9 ATOM 20485 H HG22 . VAL A 1 136 ? 1.221 21.544 -5.579 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 9 ATOM 20486 H HG23 . VAL A 1 136 ? 1.073 20.290 -6.833 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 9 ATOM 20487 N N . GLU A 1 137 ? 3.206 20.338 -4.732 1.00 0.00 ? ? ? ? ? 137 GLU A N 9 ATOM 20488 C CA . GLU A 1 137 ? 4.359 21.047 -4.203 1.00 0.00 ? ? ? ? ? 137 GLU A CA 9 ATOM 20489 C C . GLU A 1 137 ? 3.933 22.402 -3.635 1.00 0.00 ? ? ? ? ? 137 GLU A C 9 ATOM 20490 O O . GLU A 1 137 ? 2.784 22.813 -3.793 1.00 0.00 ? ? ? ? ? 137 GLU A O 9 ATOM 20491 C CB . GLU A 1 137 ? 5.438 21.216 -5.275 1.00 0.00 ? ? ? ? ? 137 GLU A CB 9 ATOM 20492 C CG . GLU A 1 137 ? 6.418 20.041 -5.256 1.00 0.00 ? ? ? ? ? 137 GLU A CG 9 ATOM 20493 C CD . GLU A 1 137 ? 5.891 18.874 -6.094 1.00 0.00 ? ? ? ? ? 137 GLU A CD 9 ATOM 20494 O OE1 . GLU A 1 137 ? 5.420 19.150 -7.218 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 9 ATOM 20495 O OE2 . GLU A 1 137 ? 5.970 17.733 -5.590 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 9 ATOM 20496 H H . GLU A 1 137 ? 2.969 20.561 -5.677 1.00 0.00 ? ? ? ? ? 137 GLU A H 9 ATOM 20497 H HA . GLU A 1 137 ? 4.746 20.416 -3.403 1.00 0.00 ? ? ? ? ? 137 GLU A HA 9 ATOM 20498 H HB2 . GLU A 1 137 ? 4.971 21.290 -6.257 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 9 ATOM 20499 H HB3 . GLU A 1 137 ? 5.978 22.148 -5.108 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 9 ATOM 20500 H HG2 . GLU A 1 137 ? 7.385 20.364 -5.643 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 9 ATOM 20501 H HG3 . GLU A 1 137 ? 6.578 19.713 -4.229 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 9 ATOM 20502 N N . SER A 1 138 ? 4.882 23.060 -2.985 1.00 0.00 ? ? ? ? ? 138 SER A N 9 ATOM 20503 C CA . SER A 1 138 ? 4.620 24.361 -2.393 1.00 0.00 ? ? ? ? ? 138 SER A CA 9 ATOM 20504 C C . SER A 1 138 ? 5.891 25.212 -2.416 1.00 0.00 ? ? ? ? ? 138 SER A C 9 ATOM 20505 O O . SER A 1 138 ? 6.949 24.744 -2.834 1.00 0.00 ? ? ? ? ? 138 SER A O 9 ATOM 20506 C CB . SER A 1 138 ? 4.102 24.219 -0.960 1.00 0.00 ? ? ? ? ? 138 SER A CB 9 ATOM 20507 O OG . SER A 1 138 ? 3.176 25.249 -0.623 1.00 0.00 ? ? ? ? ? 138 SER A OG 9 ATOM 20508 H H . SER A 1 138 ? 5.814 22.720 -2.861 1.00 0.00 ? ? ? ? ? 138 SER A H 9 ATOM 20509 H HA . SER A 1 138 ? 3.847 24.811 -3.015 1.00 0.00 ? ? ? ? ? 138 SER A HA 9 ATOM 20510 H HB2 . SER A 1 138 ? 3.622 23.247 -0.843 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 9 ATOM 20511 H HB3 . SER A 1 138 ? 4.942 24.246 -0.267 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 9 ATOM 20512 H HG . SER A 1 138 ? 2.482 24.893 0.003 1.00 0.00 ? ? ? ? ? 138 SER A HG 9 ATOM 20513 N N . SER A 1 139 ? 5.745 26.448 -1.961 1.00 0.00 ? ? ? ? ? 139 SER A N 9 ATOM 20514 C CA . SER A 1 139 ? 6.868 27.369 -1.925 1.00 0.00 ? ? ? ? ? 139 SER A CA 9 ATOM 20515 C C . SER A 1 139 ? 6.886 28.120 -0.592 1.00 0.00 ? ? ? ? ? 139 SER A C 9 ATOM 20516 O O . SER A 1 139 ? 5.963 27.989 0.211 1.00 0.00 ? ? ? ? ? 139 SER A O 9 ATOM 20517 C CB . SER A 1 139 ? 6.808 28.358 -3.090 1.00 0.00 ? ? ? ? ? 139 SER A CB 9 ATOM 20518 O OG . SER A 1 139 ? 6.750 27.695 -4.350 1.00 0.00 ? ? ? ? ? 139 SER A OG 9 ATOM 20519 H H . SER A 1 139 ? 4.881 26.821 -1.623 1.00 0.00 ? ? ? ? ? 139 SER A H 9 ATOM 20520 H HA . SER A 1 139 ? 7.756 26.745 -2.024 1.00 0.00 ? ? ? ? ? 139 SER A HA 9 ATOM 20521 H HB2 . SER A 1 139 ? 5.933 28.999 -2.977 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 9 ATOM 20522 H HB3 . SER A 1 139 ? 7.684 29.006 -3.062 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 9 ATOM 20523 H HG . SER A 1 139 ? 5.861 27.855 -4.780 1.00 0.00 ? ? ? ? ? 139 SER A HG 9 ATOM 20524 N N . LYS A 1 140 ? 7.946 28.891 -0.397 1.00 0.00 ? ? ? ? ? 140 LYS A N 9 ATOM 20525 C CA . LYS A 1 140 ? 8.096 29.663 0.825 1.00 0.00 ? ? ? ? ? 140 LYS A CA 9 ATOM 20526 C C . LYS A 1 140 ? 8.565 31.077 0.476 1.00 0.00 ? ? ? ? ? 140 LYS A C 9 ATOM 20527 O O . LYS A 1 140 ? 9.241 31.279 -0.532 1.00 0.00 ? ? ? ? ? 140 LYS A O 9 ATOM 20528 C CB . LYS A 1 140 ? 9.014 28.936 1.809 1.00 0.00 ? ? ? ? ? 140 LYS A CB 9 ATOM 20529 C CG . LYS A 1 140 ? 10.469 28.981 1.337 1.00 0.00 ? ? ? ? ? 140 LYS A CG 9 ATOM 20530 C CD . LYS A 1 140 ? 11.054 27.571 1.227 1.00 0.00 ? ? ? ? ? 140 LYS A CD 9 ATOM 20531 C CE . LYS A 1 140 ? 12.056 27.482 0.075 1.00 0.00 ? ? ? ? ? 140 LYS A CE 9 ATOM 20532 N NZ . LYS A 1 140 ? 12.786 26.196 0.121 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 9 ATOM 20533 H H . LYS A 1 140 ? 8.692 28.992 -1.055 1.00 0.00 ? ? ? ? ? 140 LYS A H 9 ATOM 20534 H HA . LYS A 1 140 ? 7.113 29.730 1.291 1.00 0.00 ? ? ? ? ? 140 LYS A HA 9 ATOM 20535 H HB2 . LYS A 1 140 ? 8.933 29.394 2.795 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 9 ATOM 20536 H HB3 . LYS A 1 140 ? 8.694 27.899 1.913 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 9 ATOM 20537 H HG2 . LYS A 1 140 ? 10.525 29.479 0.369 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 9 ATOM 20538 H HG3 . LYS A 1 140 ? 11.063 29.572 2.034 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 9 ATOM 20539 H HD2 . LYS A 1 140 ? 11.545 27.304 2.162 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 9 ATOM 20540 H HD3 . LYS A 1 140 ? 10.250 26.852 1.071 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 9 ATOM 20541 H HE2 . LYS A 1 140 ? 11.534 27.577 -0.878 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 9 ATOM 20542 H HE3 . LYS A 1 140 ? 12.762 28.311 0.134 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 9 ATOM 20543 H HZ1 . LYS A 1 140 ? 13.768 26.372 0.194 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 9 ATOM 20544 H HZ2 . LYS A 1 140 ? 12.482 25.669 0.914 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 9 ATOM 20545 H HZ3 . LYS A 1 140 ? 12.602 25.678 -0.714 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 9 ATOM 20546 N N . PRO A 1 141 ? 8.177 32.043 1.350 1.00 0.00 ? ? ? ? ? 141 PRO A N 9 ATOM 20547 C CA . PRO A 1 141 ? 8.551 33.432 1.144 1.00 0.00 ? ? ? ? ? 141 PRO A CA 9 ATOM 20548 C C . PRO A 1 141 ? 10.023 33.661 1.490 1.00 0.00 ? ? ? ? ? 141 PRO A C 9 ATOM 20549 O O . PRO A 1 141 ? 10.501 33.197 2.524 1.00 0.00 ? ? ? ? ? 141 PRO A O 9 ATOM 20550 C CB . PRO A 1 141 ? 7.603 34.230 2.025 1.00 0.00 ? ? ? ? ? 141 PRO A CB 9 ATOM 20551 C CG . PRO A 1 141 ? 7.047 33.243 3.039 1.00 0.00 ? ? ? ? ? 141 PRO A CG 9 ATOM 20552 C CD . PRO A 1 141 ? 7.376 31.841 2.554 1.00 0.00 ? ? ? ? ? 141 PRO A CD 9 ATOM 20553 H HA . PRO A 1 141 ? 8.455 33.678 0.179 1.00 0.00 ? ? ? ? ? 141 PRO A HA 9 ATOM 20554 H HB2 . PRO A 1 141 ? 8.125 35.047 2.521 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 9 ATOM 20555 H HB3 . PRO A 1 141 ? 6.802 34.675 1.434 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 9 ATOM 20556 H HG2 . PRO A 1 141 ? 7.484 33.419 4.022 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 9 ATOM 20557 H HG3 . PRO A 1 141 ? 5.969 33.368 3.142 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 9 ATOM 20558 H HD2 . PRO A 1 141 ? 7.929 31.280 3.307 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 9 ATOM 20559 H HD3 . PRO A 1 141 ? 6.470 31.274 2.336 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 9 ATOM 20560 N N . ASN A 1 142 ? 10.702 34.377 0.605 1.00 0.00 ? ? ? ? ? 142 ASN A N 9 ATOM 20561 C CA . ASN A 1 142 ? 12.110 34.673 0.805 1.00 0.00 ? ? ? ? ? 142 ASN A CA 9 ATOM 20562 C C . ASN A 1 142 ? 12.880 33.365 0.996 1.00 0.00 ? ? ? ? ? 142 ASN A C 9 ATOM 20563 O O . ASN A 1 142 ? 12.278 32.306 1.167 1.00 0.00 ? ? ? ? ? 142 ASN A O 9 ATOM 20564 C CB . ASN A 1 142 ? 12.322 35.533 2.053 1.00 0.00 ? ? ? ? ? 142 ASN A CB 9 ATOM 20565 C CG . ASN A 1 142 ? 13.753 36.069 2.113 1.00 0.00 ? ? ? ? ? 142 ASN A CG 9 ATOM 20566 O OD1 . ASN A 1 142 ? 14.145 36.952 1.368 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 9 ATOM 20567 N ND2 . ASN A 1 142 ? 14.510 35.488 3.039 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 9 ATOM 20568 H H . ASN A 1 142 ? 10.306 34.751 -0.233 1.00 0.00 ? ? ? ? ? 142 ASN A H 9 ATOM 20569 H HA . ASN A 1 142 ? 12.419 35.211 -0.091 1.00 0.00 ? ? ? ? ? 142 ASN A HA 9 ATOM 20570 H HB2 . ASN A 1 142 ? 11.617 36.365 2.049 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 9 ATOM 20571 H HB3 . ASN A 1 142 ? 12.113 34.942 2.945 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 9 ATOM 20572 H HD21 . ASN A 1 142 ? 14.127 34.768 3.619 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 9 ATOM 20573 H HD22 . ASN A 1 142 ? 15.462 35.770 3.156 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 9 ATOM 20574 N N . SER A 1 143 ? 14.199 33.481 0.960 1.00 0.00 ? ? ? ? ? 143 SER A N 9 ATOM 20575 C CA . SER A 1 143 ? 15.058 32.320 1.128 1.00 0.00 ? ? ? ? ? 143 SER A CA 9 ATOM 20576 C C . SER A 1 143 ? 16.406 32.746 1.713 1.00 0.00 ? ? ? ? ? 143 SER A C 9 ATOM 20577 O O . SER A 1 143 ? 16.919 33.814 1.384 1.00 0.00 ? ? ? ? ? 143 SER A O 9 ATOM 20578 C CB . SER A 1 143 ? 15.263 31.591 -0.201 1.00 0.00 ? ? ? ? ? 143 SER A CB 9 ATOM 20579 O OG . SER A 1 143 ? 15.102 30.181 -0.067 1.00 0.00 ? ? ? ? ? 143 SER A OG 9 ATOM 20580 H H . SER A 1 143 ? 14.681 34.346 0.821 1.00 0.00 ? ? ? ? ? 143 SER A H 9 ATOM 20581 H HA . SER A 1 143 ? 14.528 31.668 1.822 1.00 0.00 ? ? ? ? ? 143 SER A HA 9 ATOM 20582 H HB2 . SER A 1 143 ? 14.551 31.968 -0.936 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 9 ATOM 20583 H HB3 . SER A 1 143 ? 16.260 31.807 -0.584 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 9 ATOM 20584 H HG . SER A 1 143 ? 15.701 29.706 -0.711 1.00 0.00 ? ? ? ? ? 143 SER A HG 9 ATOM 20585 N N . LEU A 1 144 ? 16.940 31.889 2.570 1.00 0.00 ? ? ? ? ? 144 LEU A N 9 ATOM 20586 C CA . LEU A 1 144 ? 18.218 32.163 3.204 1.00 0.00 ? ? ? ? ? 144 LEU A CA 9 ATOM 20587 C C . LEU A 1 144 ? 19.247 32.529 2.131 1.00 0.00 ? ? ? ? ? 144 LEU A C 9 ATOM 20588 O O . LEU A 1 144 ? 20.039 33.451 2.315 1.00 0.00 ? ? ? ? ? 144 LEU A O 9 ATOM 20589 C CB . LEU A 1 144 ? 18.642 30.987 4.086 1.00 0.00 ? ? ? ? ? 144 LEU A CB 9 ATOM 20590 C CG . LEU A 1 144 ? 18.735 29.627 3.392 1.00 0.00 ? ? ? ? ? 144 LEU A CG 9 ATOM 20591 C CD1 . LEU A 1 144 ? 20.182 29.298 3.022 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 9 ATOM 20592 C CD2 . LEU A 1 144 ? 18.099 28.530 4.249 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 9 ATOM 20593 H H . LEU A 1 144 ? 16.516 31.022 2.832 1.00 0.00 ? ? ? ? ? 144 LEU A H 9 ATOM 20594 H HA . LEU A 1 144 ? 18.081 33.024 3.858 1.00 0.00 ? ? ? ? ? 144 LEU A HA 9 ATOM 20595 H HB2 . LEU A 1 144 ? 19.614 31.218 4.522 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 9 ATOM 20596 H HB3 . LEU A 1 144 ? 17.934 30.905 4.911 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 9 ATOM 20597 H HG . LEU A 1 144 ? 18.168 29.679 2.463 1.00 0.00 ? ? ? ? ? 144 LEU A HG 9 ATOM 20598 H HD11 . LEU A 1 144 ? 20.194 28.623 2.166 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 9 ATOM 20599 H HD12 . LEU A 1 144 ? 20.710 30.217 2.767 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 9 ATOM 20600 H HD13 . LEU A 1 144 ? 20.674 28.820 3.869 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 9 ATOM 20601 H HD21 . LEU A 1 144 ? 17.959 28.898 5.265 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 9 ATOM 20602 H HD22 . LEU A 1 144 ? 17.132 28.254 3.827 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 9 ATOM 20603 H HD23 . LEU A 1 144 ? 18.751 27.657 4.264 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 9 ATOM 20604 N N . MET A 1 145 ? 19.200 31.786 1.035 1.00 0.00 ? ? ? ? ? 145 MET A N 9 ATOM 20605 C CA . MET A 1 145 ? 20.118 32.021 -0.067 1.00 0.00 ? ? ? ? ? 145 MET A CA 9 ATOM 20606 C C . MET A 1 145 ? 19.376 32.555 -1.294 1.00 0.00 ? ? ? ? ? 145 MET A C 9 ATOM 20607 O O . MET A 1 145 ? 18.256 32.134 -1.579 1.00 0.00 ? ? ? ? ? 145 MET A O 9 ATOM 20608 C CB . MET A 1 145 ? 20.826 30.714 -0.428 1.00 0.00 ? ? ? ? ? 145 MET A CB 9 ATOM 20609 C CG . MET A 1 145 ? 19.819 29.640 -0.844 1.00 0.00 ? ? ? ? ? 145 MET A CG 9 ATOM 20610 S SD . MET A 1 145 ? 20.352 28.856 -2.356 1.00 0.00 ? ? ? ? ? 145 MET A SD 9 ATOM 20611 C CE . MET A 1 145 ? 21.068 27.361 -1.694 1.00 0.00 ? ? ? ? ? 145 MET A CE 9 ATOM 20612 H H . MET A 1 145 ? 18.552 31.038 0.893 1.00 0.00 ? ? ? ? ? 145 MET A H 9 ATOM 20613 H HA . MET A 1 145 ? 20.824 32.769 0.294 1.00 0.00 ? ? ? ? ? 145 MET A HA 9 ATOM 20614 H HB2 . MET A 1 145 ? 21.531 30.891 -1.241 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 9 ATOM 20615 H HB3 . MET A 1 145 ? 21.406 30.362 0.426 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 9 ATOM 20616 H HG2 . MET A 1 145 ? 19.720 28.896 -0.054 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 9 ATOM 20617 H HG3 . MET A 1 145 ? 18.835 30.088 -0.984 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 9 ATOM 20618 H HE1 . MET A 1 145 ? 21.427 27.547 -0.682 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 9 ATOM 20619 H HE2 . MET A 1 145 ? 20.313 26.575 -1.672 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 9 ATOM 20620 H HE3 . MET A 1 145 ? 21.901 27.047 -2.323 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 9 ATOM 20621 N N . LEU A 1 146 ? 20.030 33.476 -1.987 1.00 0.00 ? ? ? ? ? 146 LEU A N 9 ATOM 20622 C CA . LEU A 1 146 ? 19.447 34.072 -3.176 1.00 0.00 ? ? ? ? ? 146 LEU A CA 9 ATOM 20623 C C . LEU A 1 146 ? 19.036 32.964 -4.148 1.00 0.00 ? ? ? ? ? 146 LEU A C 9 ATOM 20624 O O . LEU A 1 146 ? 19.876 32.416 -4.860 1.00 0.00 ? ? ? ? ? 146 LEU A O 9 ATOM 20625 C CB . LEU A 1 146 ? 20.403 35.100 -3.784 1.00 0.00 ? ? ? ? ? 146 LEU A CB 9 ATOM 20626 C CG . LEU A 1 146 ? 20.747 36.301 -2.901 1.00 0.00 ? ? ? ? ? 146 LEU A CG 9 ATOM 20627 C CD1 . LEU A 1 146 ? 21.999 37.017 -3.412 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 9 ATOM 20628 C CD2 . LEU A 1 146 ? 19.554 37.251 -2.777 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 9 ATOM 20629 H H . LEU A 1 146 ? 20.941 33.813 -1.748 1.00 0.00 ? ? ? ? ? 146 LEU A H 9 ATOM 20630 H HA . LEU A 1 146 ? 18.551 34.610 -2.866 1.00 0.00 ? ? ? ? ? 146 LEU A HA 9 ATOM 20631 H HB2 . LEU A 1 146 ? 21.331 34.592 -4.049 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 9 ATOM 20632 H HB3 . LEU A 1 146 ? 19.966 35.470 -4.712 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 9 ATOM 20633 H HG . LEU A 1 146 ? 20.973 35.935 -1.899 1.00 0.00 ? ? ? ? ? 146 LEU A HG 9 ATOM 20634 H HD11 . LEU A 1 146 ? 22.396 36.483 -4.275 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 9 ATOM 20635 H HD12 . LEU A 1 146 ? 21.742 38.036 -3.702 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 9 ATOM 20636 H HD13 . LEU A 1 146 ? 22.751 37.043 -2.623 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 9 ATOM 20637 H HD21 . LEU A 1 146 ? 19.531 37.676 -1.774 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 9 ATOM 20638 H HD22 . LEU A 1 146 ? 19.650 38.052 -3.510 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 9 ATOM 20639 H HD23 . LEU A 1 146 ? 18.631 36.700 -2.960 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 9 ATOM 20640 N N . SER A 1 147 ? 17.745 32.669 -4.146 1.00 0.00 ? ? ? ? ? 147 SER A N 9 ATOM 20641 C CA . SER A 1 147 ? 17.212 31.636 -5.019 1.00 0.00 ? ? ? ? ? 147 SER A CA 9 ATOM 20642 C C . SER A 1 147 ? 15.693 31.550 -4.861 1.00 0.00 ? ? ? ? ? 147 SER A C 9 ATOM 20643 O O . SER A 1 147 ? 15.140 32.029 -3.872 1.00 0.00 ? ? ? ? ? 147 SER A O 9 ATOM 20644 C CB . SER A 1 147 ? 17.854 30.279 -4.722 1.00 0.00 ? ? ? ? ? 147 SER A CB 9 ATOM 20645 O OG . SER A 1 147 ? 17.679 29.891 -3.362 1.00 0.00 ? ? ? ? ? 147 SER A OG 9 ATOM 20646 H H . SER A 1 147 ? 17.068 33.120 -3.564 1.00 0.00 ? ? ? ? ? 147 SER A H 9 ATOM 20647 H HA . SER A 1 147 ? 17.475 31.948 -6.030 1.00 0.00 ? ? ? ? ? 147 SER A HA 9 ATOM 20648 H HB2 . SER A 1 147 ? 17.419 29.522 -5.374 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 9 ATOM 20649 H HB3 . SER A 1 147 ? 18.919 30.324 -4.953 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 9 ATOM 20650 H HG . SER A 1 147 ? 17.839 30.674 -2.761 1.00 0.00 ? ? ? ? ? 147 SER A HG 9 ATOM 20651 N N . GLY A 1 148 ? 15.061 30.936 -5.851 1.00 0.00 ? ? ? ? ? 148 GLY A N 9 ATOM 20652 C CA . GLY A 1 148 ? 13.617 30.781 -5.834 1.00 0.00 ? ? ? ? ? 148 GLY A CA 9 ATOM 20653 C C . GLY A 1 148 ? 12.938 31.881 -6.652 1.00 0.00 ? ? ? ? ? 148 GLY A C 9 ATOM 20654 O O . GLY A 1 148 ? 13.102 33.065 -6.363 1.00 0.00 ? ? ? ? ? 148 GLY A O 9 ATOM 20655 H H . GLY A 1 148 ? 15.519 30.549 -6.652 1.00 0.00 ? ? ? ? ? 148 GLY A H 9 ATOM 20656 H HA2 . GLY A 1 148 ? 13.347 29.804 -6.238 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 9 ATOM 20657 H HA3 . GLY A 1 148 ? 13.256 30.811 -4.806 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 9 ATOM 20658 N N . PRO A 1 149 ? 12.170 31.439 -7.684 1.00 0.00 ? ? ? ? ? 149 PRO A N 9 ATOM 20659 C CA . PRO A 1 149 ? 11.465 32.374 -8.546 1.00 0.00 ? ? ? ? ? 149 PRO A CA 9 ATOM 20660 C C . PRO A 1 149 ? 10.240 32.956 -7.838 1.00 0.00 ? ? ? ? ? 149 PRO A C 9 ATOM 20661 O O . PRO A 1 149 ? 9.851 32.482 -6.771 1.00 0.00 ? ? ? ? ? 149 PRO A O 9 ATOM 20662 C CB . PRO A 1 149 ? 11.109 31.571 -9.787 1.00 0.00 ? ? ? ? ? 149 PRO A CB 9 ATOM 20663 C CG . PRO A 1 149 ? 11.213 30.110 -9.383 1.00 0.00 ? ? ? ? ? 149 PRO A CG 9 ATOM 20664 C CD . PRO A 1 149 ? 11.953 30.045 -8.056 1.00 0.00 ? ? ? ? ? 149 PRO A CD 9 ATOM 20665 H HA . PRO A 1 149 ? 12.051 33.154 -8.764 1.00 0.00 ? ? ? ? ? 149 PRO A HA 9 ATOM 20666 H HB2 . PRO A 1 149 ? 10.102 31.811 -10.131 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 9 ATOM 20667 H HB3 . PRO A 1 149 ? 11.788 31.800 -10.608 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 9 ATOM 20668 H HG2 . PRO A 1 149 ? 10.221 29.668 -9.289 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 9 ATOM 20669 H HG3 . PRO A 1 149 ? 11.745 29.540 -10.145 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 9 ATOM 20670 H HD2 . PRO A 1 149 ? 11.366 29.520 -7.302 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 9 ATOM 20671 H HD3 . PRO A 1 149 ? 12.897 29.510 -8.155 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 9 ATOM 20672 N N . SER A 1 150 ? 9.666 33.975 -8.460 1.00 0.00 ? ? ? ? ? 150 SER A N 9 ATOM 20673 C CA . SER A 1 150 ? 8.493 34.627 -7.902 1.00 0.00 ? ? ? ? ? 150 SER A CA 9 ATOM 20674 C C . SER A 1 150 ? 7.293 34.429 -8.832 1.00 0.00 ? ? ? ? ? 150 SER A C 9 ATOM 20675 O O . SER A 1 150 ? 7.460 34.086 -10.001 1.00 0.00 ? ? ? ? ? 150 SER A O 9 ATOM 20676 C CB . SER A 1 150 ? 8.748 36.118 -7.674 1.00 0.00 ? ? ? ? ? 150 SER A CB 9 ATOM 20677 O OG . SER A 1 150 ? 8.686 36.862 -8.888 1.00 0.00 ? ? ? ? ? 150 SER A OG 9 ATOM 20678 H H . SER A 1 150 ? 9.988 34.354 -9.327 1.00 0.00 ? ? ? ? ? 150 SER A H 9 ATOM 20679 H HA . SER A 1 150 ? 8.319 34.137 -6.944 1.00 0.00 ? ? ? ? ? 150 SER A HA 9 ATOM 20680 H HB2 . SER A 1 150 ? 8.011 36.508 -6.972 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 9 ATOM 20681 H HB3 . SER A 1 150 ? 9.727 36.252 -7.215 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 9 ATOM 20682 H HG . SER A 1 150 ? 8.045 37.623 -8.791 1.00 0.00 ? ? ? ? ? 150 SER A HG 9 ATOM 20683 N N . SER A 1 151 ? 6.112 34.655 -8.277 1.00 0.00 ? ? ? ? ? 151 SER A N 9 ATOM 20684 C CA . SER A 1 151 ? 4.885 34.506 -9.041 1.00 0.00 ? ? ? ? ? 151 SER A CA 9 ATOM 20685 C C . SER A 1 151 ? 3.708 35.093 -8.260 1.00 0.00 ? ? ? ? ? 151 SER A C 9 ATOM 20686 O O . SER A 1 151 ? 3.833 35.394 -7.074 1.00 0.00 ? ? ? ? ? 151 SER A O 9 ATOM 20687 C CB . SER A 1 151 ? 4.620 33.037 -9.377 1.00 0.00 ? ? ? ? ? 151 SER A CB 9 ATOM 20688 O OG . SER A 1 151 ? 4.738 32.198 -8.231 1.00 0.00 ? ? ? ? ? 151 SER A OG 9 ATOM 20689 H H . SER A 1 151 ? 5.985 34.934 -7.325 1.00 0.00 ? ? ? ? ? 151 SER A H 9 ATOM 20690 H HA . SER A 1 151 ? 5.050 35.065 -9.962 1.00 0.00 ? ? ? ? ? 151 SER A HA 9 ATOM 20691 H HB2 . SER A 1 151 ? 3.620 32.936 -9.798 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 9 ATOM 20692 H HB3 . SER A 1 151 ? 5.323 32.708 -10.142 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 9 ATOM 20693 H HG . SER A 1 151 ? 5.486 32.518 -7.649 1.00 0.00 ? ? ? ? ? 151 SER A HG 9 ATOM 20694 N N . GLY A 1 152 ? 2.590 35.238 -8.957 1.00 0.00 ? ? ? ? ? 152 GLY A N 9 ATOM 20695 C CA . GLY A 1 152 ? 1.391 35.783 -8.344 1.00 0.00 ? ? ? ? ? 152 GLY A CA 9 ATOM 20696 C C . GLY A 1 152 ? 0.716 36.799 -9.268 1.00 0.00 ? ? ? ? ? 152 GLY A C 9 ATOM 20697 O O . GLY A 1 152 ? 1.392 37.541 -9.980 1.00 0.00 ? ? ? ? ? 152 GLY A O 9 ATOM 20698 H H . GLY A 1 152 ? 2.496 34.990 -9.921 1.00 0.00 ? ? ? ? ? 152 GLY A H 9 ATOM 20699 H HA2 . GLY A 1 152 ? 0.695 34.976 -8.116 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 9 ATOM 20700 H HA3 . GLY A 1 152 ? 1.647 36.260 -7.398 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 9 ATOM 20701 N N . GLY A 1 1 ? -22.140 16.959 -6.351 1.00 0.00 ? ? ? ? ? 1 GLY A N 10 ATOM 20702 C CA . GLY A 1 1 ? -21.126 16.003 -6.765 1.00 0.00 ? ? ? ? ? 1 GLY A CA 10 ATOM 20703 C C . GLY A 1 1 ? -21.560 15.255 -8.027 1.00 0.00 ? ? ? ? ? 1 GLY A C 10 ATOM 20704 O O . GLY A 1 1 ? -22.606 15.554 -8.601 1.00 0.00 ? ? ? ? ? 1 GLY A O 10 ATOM 20705 H 1H . GLY A 1 1 ? -22.855 16.586 -5.760 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 10 ATOM 20706 H HA2 . GLY A 1 1 ? -20.186 16.523 -6.952 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 10 ATOM 20707 H HA3 . GLY A 1 1 ? -20.942 15.291 -5.961 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 10 ATOM 20708 N N . SER A 1 2 ? -20.735 14.296 -8.421 1.00 0.00 ? ? ? ? ? 2 SER A N 10 ATOM 20709 C CA . SER A 1 2 ? -21.021 13.503 -9.605 1.00 0.00 ? ? ? ? ? 2 SER A CA 10 ATOM 20710 C C . SER A 1 2 ? -19.947 12.428 -9.786 1.00 0.00 ? ? ? ? ? 2 SER A C 10 ATOM 20711 O O . SER A 1 2 ? -18.776 12.744 -9.990 1.00 0.00 ? ? ? ? ? 2 SER A O 10 ATOM 20712 C CB . SER A 1 2 ? -21.105 14.385 -10.852 1.00 0.00 ? ? ? ? ? 2 SER A CB 10 ATOM 20713 O OG . SER A 1 2 ? -21.353 13.622 -12.030 1.00 0.00 ? ? ? ? ? 2 SER A OG 10 ATOM 20714 H H . SER A 1 2 ? -19.887 14.059 -7.948 1.00 0.00 ? ? ? ? ? 2 SER A H 10 ATOM 20715 H HA . SER A 1 2 ? -21.993 13.046 -9.418 1.00 0.00 ? ? ? ? ? 2 SER A HA 10 ATOM 20716 H HB2 . SER A 1 2 ? -21.898 15.121 -10.723 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 10 ATOM 20717 H HB3 . SER A 1 2 ? -20.173 14.938 -10.968 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 10 ATOM 20718 H HG . SER A 1 2 ? -20.488 13.362 -12.458 1.00 0.00 ? ? ? ? ? 2 SER A HG 10 ATOM 20719 N N . SER A 1 3 ? -20.385 11.180 -9.705 1.00 0.00 ? ? ? ? ? 3 SER A N 10 ATOM 20720 C CA . SER A 1 3 ? -19.476 10.057 -9.857 1.00 0.00 ? ? ? ? ? 3 SER A CA 10 ATOM 20721 C C . SER A 1 3 ? -18.592 10.263 -11.088 1.00 0.00 ? ? ? ? ? 3 SER A C 10 ATOM 20722 O O . SER A 1 3 ? -17.367 10.302 -10.978 1.00 0.00 ? ? ? ? ? 3 SER A O 10 ATOM 20723 C CB . SER A 1 3 ? -20.244 8.738 -9.970 1.00 0.00 ? ? ? ? ? 3 SER A CB 10 ATOM 20724 O OG . SER A 1 3 ? -21.037 8.682 -11.153 1.00 0.00 ? ? ? ? ? 3 SER A OG 10 ATOM 20725 H H . SER A 1 3 ? -21.340 10.932 -9.539 1.00 0.00 ? ? ? ? ? 3 SER A H 10 ATOM 20726 H HA . SER A 1 3 ? -18.873 10.049 -8.949 1.00 0.00 ? ? ? ? ? 3 SER A HA 10 ATOM 20727 H HB2 . SER A 1 3 ? -19.539 7.907 -9.966 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 10 ATOM 20728 H HB3 . SER A 1 3 ? -20.886 8.617 -9.097 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 10 ATOM 20729 H HG . SER A 1 3 ? -21.656 9.467 -11.188 1.00 0.00 ? ? ? ? ? 3 SER A HG 10 ATOM 20730 N N . GLY A 1 4 ? -19.246 10.389 -12.233 1.00 0.00 ? ? ? ? ? 4 GLY A N 10 ATOM 20731 C CA . GLY A 1 4 ? -18.534 10.590 -13.484 1.00 0.00 ? ? ? ? ? 4 GLY A CA 10 ATOM 20732 C C . GLY A 1 4 ? -18.252 9.255 -14.175 1.00 0.00 ? ? ? ? ? 4 GLY A C 10 ATOM 20733 O O . GLY A 1 4 ? -18.177 8.216 -13.520 1.00 0.00 ? ? ? ? ? 4 GLY A O 10 ATOM 20734 H H . GLY A 1 4 ? -20.242 10.357 -12.314 1.00 0.00 ? ? ? ? ? 4 GLY A H 10 ATOM 20735 H HA2 . GLY A 1 4 ? -19.123 11.228 -14.143 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 10 ATOM 20736 H HA3 . GLY A 1 4 ? -17.596 11.111 -13.293 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 10 ATOM 20737 N N . SER A 1 5 ? -18.102 9.325 -15.489 1.00 0.00 ? ? ? ? ? 5 SER A N 10 ATOM 20738 C CA . SER A 1 5 ? -17.830 8.134 -16.276 1.00 0.00 ? ? ? ? ? 5 SER A CA 10 ATOM 20739 C C . SER A 1 5 ? -16.357 7.742 -16.139 1.00 0.00 ? ? ? ? ? 5 SER A C 10 ATOM 20740 O O . SER A 1 5 ? -15.515 8.580 -15.820 1.00 0.00 ? ? ? ? ? 5 SER A O 10 ATOM 20741 C CB . SER A 1 5 ? -18.185 8.354 -17.748 1.00 0.00 ? ? ? ? ? 5 SER A CB 10 ATOM 20742 O OG . SER A 1 5 ? -18.521 7.134 -18.404 1.00 0.00 ? ? ? ? ? 5 SER A OG 10 ATOM 20743 H H . SER A 1 5 ? -18.164 10.174 -16.015 1.00 0.00 ? ? ? ? ? 5 SER A H 10 ATOM 20744 H HA . SER A 1 5 ? -18.473 7.359 -15.859 1.00 0.00 ? ? ? ? ? 5 SER A HA 10 ATOM 20745 H HB2 . SER A 1 5 ? -19.024 9.046 -17.819 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 10 ATOM 20746 H HB3 . SER A 1 5 ? -17.343 8.820 -18.259 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 10 ATOM 20747 H HG . SER A 1 5 ? -17.878 6.415 -18.140 1.00 0.00 ? ? ? ? ? 5 SER A HG 10 ATOM 20748 N N . SER A 1 6 ? -16.092 6.468 -16.386 1.00 0.00 ? ? ? ? ? 6 SER A N 10 ATOM 20749 C CA . SER A 1 6 ? -14.736 5.954 -16.293 1.00 0.00 ? ? ? ? ? 6 SER A CA 10 ATOM 20750 C C . SER A 1 6 ? -13.768 6.901 -17.006 1.00 0.00 ? ? ? ? ? 6 SER A C 10 ATOM 20751 O O . SER A 1 6 ? -13.784 7.003 -18.232 1.00 0.00 ? ? ? ? ? 6 SER A O 10 ATOM 20752 C CB . SER A 1 6 ? -14.638 4.548 -16.888 1.00 0.00 ? ? ? ? ? 6 SER A CB 10 ATOM 20753 O OG . SER A 1 6 ? -14.871 3.537 -15.911 1.00 0.00 ? ? ? ? ? 6 SER A OG 10 ATOM 20754 H H . SER A 1 6 ? -16.783 5.793 -16.644 1.00 0.00 ? ? ? ? ? 6 SER A H 10 ATOM 20755 H HA . SER A 1 6 ? -14.515 5.913 -15.227 1.00 0.00 ? ? ? ? ? 6 SER A HA 10 ATOM 20756 H HB2 . SER A 1 6 ? -15.362 4.445 -17.697 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 10 ATOM 20757 H HB3 . SER A 1 6 ? -13.650 4.408 -17.326 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 10 ATOM 20758 H HG . SER A 1 6 ? -14.157 3.566 -15.212 1.00 0.00 ? ? ? ? ? 6 SER A HG 10 ATOM 20759 N N . GLY A 1 7 ? -12.949 7.569 -16.208 1.00 0.00 ? ? ? ? ? 7 GLY A N 10 ATOM 20760 C CA . GLY A 1 7 ? -11.976 8.504 -16.748 1.00 0.00 ? ? ? ? ? 7 GLY A CA 10 ATOM 20761 C C . GLY A 1 7 ? -11.148 9.140 -15.629 1.00 0.00 ? ? ? ? ? 7 GLY A C 10 ATOM 20762 O O . GLY A 1 7 ? -11.637 10.010 -14.908 1.00 0.00 ? ? ? ? ? 7 GLY A O 10 ATOM 20763 H H . GLY A 1 7 ? -12.942 7.480 -15.212 1.00 0.00 ? ? ? ? ? 7 GLY A H 10 ATOM 20764 H HA2 . GLY A 1 7 ? -11.316 7.986 -17.443 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 10 ATOM 20765 H HA3 . GLY A 1 7 ? -12.488 9.282 -17.313 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 10 ATOM 20766 N N . LYS A 1 8 ? -9.910 8.683 -15.519 1.00 0.00 ? ? ? ? ? 8 LYS A N 10 ATOM 20767 C CA . LYS A 1 8 ? -9.010 9.197 -14.500 1.00 0.00 ? ? ? ? ? 8 LYS A CA 10 ATOM 20768 C C . LYS A 1 8 ? -7.564 8.939 -14.927 1.00 0.00 ? ? ? ? ? 8 LYS A C 10 ATOM 20769 O O . LYS A 1 8 ? -7.292 8.703 -16.103 1.00 0.00 ? ? ? ? ? 8 LYS A O 10 ATOM 20770 C CB . LYS A 1 8 ? -9.361 8.611 -13.131 1.00 0.00 ? ? ? ? ? 8 LYS A CB 10 ATOM 20771 C CG . LYS A 1 8 ? -9.452 9.711 -12.071 1.00 0.00 ? ? ? ? ? 8 LYS A CG 10 ATOM 20772 C CD . LYS A 1 8 ? -9.276 9.134 -10.665 1.00 0.00 ? ? ? ? ? 8 LYS A CD 10 ATOM 20773 C CE . LYS A 1 8 ? -10.608 9.108 -9.912 1.00 0.00 ? ? ? ? ? 8 LYS A CE 10 ATOM 20774 N NZ . LYS A 1 8 ? -10.720 7.876 -9.100 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 10 ATOM 20775 H H . LYS A 1 8 ? -9.521 7.976 -16.109 1.00 0.00 ? ? ? ? ? 8 LYS A H 10 ATOM 20776 H HA . LYS A 1 8 ? -9.166 10.274 -14.440 1.00 0.00 ? ? ? ? ? 8 LYS A HA 10 ATOM 20777 H HB2 . LYS A 1 8 ? -10.310 8.079 -13.190 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 10 ATOM 20778 H HB3 . LYS A 1 8 ? -8.605 7.882 -12.839 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 10 ATOM 20779 H HG2 . LYS A 1 8 ? -8.687 10.465 -12.257 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 10 ATOM 20780 H HG3 . LYS A 1 8 ? -10.417 10.212 -12.144 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 10 ATOM 20781 H HD2 . LYS A 1 8 ? -8.871 8.124 -10.731 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 10 ATOM 20782 H HD3 . LYS A 1 8 ? -8.552 9.732 -10.111 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 10 ATOM 20783 H HE2 . LYS A 1 8 ? -10.685 9.984 -9.268 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 10 ATOM 20784 H HE3 . LYS A 1 8 ? -11.434 9.160 -10.621 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 10 ATOM 20785 H HZ1 . LYS A 1 8 ? -9.849 7.697 -8.643 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 10 ATOM 20786 H HZ2 . LYS A 1 8 ? -11.439 7.993 -8.415 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 10 ATOM 20787 H HZ3 . LYS A 1 8 ? -10.948 7.105 -9.695 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 10 ATOM 20788 N N . LYS A 1 9 ? -6.673 8.994 -13.948 1.00 0.00 ? ? ? ? ? 9 LYS A N 10 ATOM 20789 C CA . LYS A 1 9 ? -5.261 8.770 -14.207 1.00 0.00 ? ? ? ? ? 9 LYS A CA 10 ATOM 20790 C C . LYS A 1 9 ? -5.006 7.269 -14.359 1.00 0.00 ? ? ? ? ? 9 LYS A C 10 ATOM 20791 O O . LYS A 1 9 ? -5.773 6.452 -13.851 1.00 0.00 ? ? ? ? ? 9 LYS A O 10 ATOM 20792 C CB . LYS A 1 9 ? -4.405 9.432 -13.125 1.00 0.00 ? ? ? ? ? 9 LYS A CB 10 ATOM 20793 C CG . LYS A 1 9 ? -4.461 10.957 -13.239 1.00 0.00 ? ? ? ? ? 9 LYS A CG 10 ATOM 20794 C CD . LYS A 1 9 ? -4.019 11.420 -14.629 1.00 0.00 ? ? ? ? ? 9 LYS A CD 10 ATOM 20795 C CE . LYS A 1 9 ? -5.228 11.741 -15.510 1.00 0.00 ? ? ? ? ? 9 LYS A CE 10 ATOM 20796 N NZ . LYS A 1 9 ? -5.163 13.140 -15.988 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 10 ATOM 20797 H H . LYS A 1 9 ? -6.901 9.187 -12.994 1.00 0.00 ? ? ? ? ? 9 LYS A H 10 ATOM 20798 H HA . LYS A 1 9 ? -5.021 9.258 -15.152 1.00 0.00 ? ? ? ? ? 9 LYS A HA 10 ATOM 20799 H HB2 . LYS A 1 9 ? -4.755 9.125 -12.140 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 10 ATOM 20800 H HB3 . LYS A 1 9 ? -3.373 9.095 -13.215 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 10 ATOM 20801 H HG2 . LYS A 1 9 ? -5.476 11.303 -13.042 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 10 ATOM 20802 H HG3 . LYS A 1 9 ? -3.819 11.406 -12.481 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 10 ATOM 20803 H HD2 . LYS A 1 9 ? -3.386 12.302 -14.538 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 10 ATOM 20804 H HD3 . LYS A 1 9 ? -3.417 10.643 -15.100 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 10 ATOM 20805 H HE2 . LYS A 1 9 ? -5.257 11.061 -16.361 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 10 ATOM 20806 H HE3 . LYS A 1 9 ? -6.148 11.586 -14.946 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 10 ATOM 20807 H HZ1 . LYS A 1 9 ? -6.071 13.433 -16.288 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 10 ATOM 20808 H HZ2 . LYS A 1 9 ? -4.851 13.733 -15.245 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 10 ATOM 20809 H HZ3 . LYS A 1 9 ? -4.524 13.201 -16.754 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 10 ATOM 20810 N N . PRO A 1 10 ? -3.899 6.943 -15.078 1.00 0.00 ? ? ? ? ? 10 PRO A N 10 ATOM 20811 C CA . PRO A 1 10 ? -3.534 5.555 -15.303 1.00 0.00 ? ? ? ? ? 10 PRO A CA 10 ATOM 20812 C C . PRO A 1 10 ? -2.938 4.933 -14.039 1.00 0.00 ? ? ? ? ? 10 PRO A C 10 ATOM 20813 O O . PRO A 1 10 ? -1.764 5.140 -13.735 1.00 0.00 ? ? ? ? ? 10 PRO A O 10 ATOM 20814 C CB . PRO A 1 10 ? -2.556 5.589 -16.467 1.00 0.00 ? ? ? ? ? 10 PRO A CB 10 ATOM 20815 C CG . PRO A 1 10 ? -2.054 7.021 -16.547 1.00 0.00 ? ? ? ? ? 10 PRO A CG 10 ATOM 20816 C CD . PRO A 1 10 ? -2.969 7.885 -15.694 1.00 0.00 ? ? ? ? ? 10 PRO A CD 10 ATOM 20817 H HA . PRO A 1 10 ? -4.347 5.013 -15.518 1.00 0.00 ? ? ? ? ? 10 PRO A HA 10 ATOM 20818 H HB2 . PRO A 1 10 ? -1.732 4.894 -16.304 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 10 ATOM 20819 H HB3 . PRO A 1 10 ? -3.044 5.293 -17.395 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 10 ATOM 20820 H HG2 . PRO A 1 10 ? -1.026 7.085 -16.190 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 10 ATOM 20821 H HG3 . PRO A 1 10 ? -2.054 7.368 -17.580 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 10 ATOM 20822 H HD2 . PRO A 1 10 ? -2.405 8.435 -14.941 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 10 ATOM 20823 H HD3 . PRO A 1 10 ? -3.495 8.623 -16.300 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 10 ATOM 20824 N N . LEU A 1 11 ? -3.774 4.184 -13.336 1.00 0.00 ? ? ? ? ? 11 LEU A N 10 ATOM 20825 C CA . LEU A 1 11 ? -3.345 3.530 -12.111 1.00 0.00 ? ? ? ? ? 11 LEU A CA 10 ATOM 20826 C C . LEU A 1 11 ? -2.130 2.648 -12.408 1.00 0.00 ? ? ? ? ? 11 LEU A C 10 ATOM 20827 O O . LEU A 1 11 ? -1.902 2.266 -13.554 1.00 0.00 ? ? ? ? ? 11 LEU A O 10 ATOM 20828 C CB . LEU A 1 11 ? -4.511 2.775 -11.469 1.00 0.00 ? ? ? ? ? 11 LEU A CB 10 ATOM 20829 C CG . LEU A 1 11 ? -4.881 3.199 -10.046 1.00 0.00 ? ? ? ? ? 11 LEU A CG 10 ATOM 20830 C CD1 . LEU A 1 11 ? -3.752 2.875 -9.066 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 10 ATOM 20831 C CD2 . LEU A 1 11 ? -5.276 4.676 -9.999 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 10 ATOM 20832 H H . LEU A 1 11 ? -4.728 4.021 -13.590 1.00 0.00 ? ? ? ? ? 11 LEU A H 10 ATOM 20833 H HA . LEU A 1 11 ? -3.043 4.311 -11.413 1.00 0.00 ? ? ? ? ? 11 LEU A HA 10 ATOM 20834 H HB2 . LEU A 1 11 ? -5.389 2.896 -12.103 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 10 ATOM 20835 H HB3 . LEU A 1 11 ? -4.268 1.713 -11.460 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 10 ATOM 20836 H HG . LEU A 1 11 ? -5.753 2.623 -9.735 1.00 0.00 ? ? ? ? ? 11 LEU A HG 10 ATOM 20837 H HD11 . LEU A 1 11 ? -3.380 1.869 -9.260 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 10 ATOM 20838 H HD12 . LEU A 1 11 ? -2.942 3.593 -9.196 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 10 ATOM 20839 H HD13 . LEU A 1 11 ? -4.129 2.933 -8.045 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 10 ATOM 20840 H HD21 . LEU A 1 11 ? -6.337 4.776 -10.229 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 10 ATOM 20841 H HD22 . LEU A 1 11 ? -5.081 5.072 -9.002 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 10 ATOM 20842 H HD23 . LEU A 1 11 ? -4.691 5.232 -10.732 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 10 ATOM 20843 N N . SER A 1 12 ? -1.383 2.351 -11.355 1.00 0.00 ? ? ? ? ? 12 SER A N 10 ATOM 20844 C CA . SER A 1 12 ? -0.198 1.521 -11.488 1.00 0.00 ? ? ? ? ? 12 SER A CA 10 ATOM 20845 C C . SER A 1 12 ? -0.140 0.504 -10.347 1.00 0.00 ? ? ? ? ? 12 SER A C 10 ATOM 20846 O O . SER A 1 12 ? -0.501 0.816 -9.213 1.00 0.00 ? ? ? ? ? 12 SER A O 10 ATOM 20847 C CB . SER A 1 12 ? 1.072 2.374 -11.503 1.00 0.00 ? ? ? ? ? 12 SER A CB 10 ATOM 20848 O OG . SER A 1 12 ? 0.986 3.444 -12.440 1.00 0.00 ? ? ? ? ? 12 SER A OG 10 ATOM 20849 H H . SER A 1 12 ? -1.576 2.666 -10.425 1.00 0.00 ? ? ? ? ? 12 SER A H 10 ATOM 20850 H HA . SER A 1 12 ? -0.307 1.015 -12.447 1.00 0.00 ? ? ? ? ? 12 SER A HA 10 ATOM 20851 H HB2 . SER A 1 12 ? 1.249 2.778 -10.507 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 10 ATOM 20852 H HB3 . SER A 1 12 ? 1.928 1.745 -11.749 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 10 ATOM 20853 H HG . SER A 1 12 ? 0.111 3.405 -12.924 1.00 0.00 ? ? ? ? ? 12 SER A HG 10 ATOM 20854 N N . VAL A 1 13 ? 0.316 -0.693 -10.686 1.00 0.00 ? ? ? ? ? 13 VAL A N 10 ATOM 20855 C CA . VAL A 1 13 ? 0.425 -1.758 -9.704 1.00 0.00 ? ? ? ? ? 13 VAL A CA 10 ATOM 20856 C C . VAL A 1 13 ? 1.844 -2.331 -9.735 1.00 0.00 ? ? ? ? ? 13 VAL A C 10 ATOM 20857 O O . VAL A 1 13 ? 2.328 -2.741 -10.789 1.00 0.00 ? ? ? ? ? 13 VAL A O 10 ATOM 20858 C CB . VAL A 1 13 ? -0.652 -2.815 -9.956 1.00 0.00 ? ? ? ? ? 13 VAL A CB 10 ATOM 20859 C CG1 . VAL A 1 13 ? -0.417 -4.055 -9.091 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 10 ATOM 20860 C CG2 . VAL A 1 13 ? -2.050 -2.240 -9.722 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 10 ATOM 20861 H H . VAL A 1 13 ? 0.607 -0.939 -11.611 1.00 0.00 ? ? ? ? ? 13 VAL A H 10 ATOM 20862 H HA . VAL A 1 13 ? 0.245 -1.320 -8.722 1.00 0.00 ? ? ? ? ? 13 VAL A HA 10 ATOM 20863 H HB . VAL A 1 13 ? -0.585 -3.118 -11.001 1.00 0.00 ? ? ? ? ? 13 VAL A HB 10 ATOM 20864 H HG11 . VAL A 1 13 ? -1.268 -4.199 -8.425 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 10 ATOM 20865 H HG12 . VAL A 1 13 ? -0.304 -4.929 -9.731 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 10 ATOM 20866 H HG13 . VAL A 1 13 ? 0.489 -3.918 -8.499 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 10 ATOM 20867 H HG21 . VAL A 1 13 ? -1.974 -1.335 -9.119 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 10 ATOM 20868 H HG22 . VAL A 1 13 ? -2.510 -2.000 -10.681 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 10 ATOM 20869 H HG23 . VAL A 1 13 ? -2.662 -2.974 -9.199 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 10 ATOM 20870 N N . PHE A 1 14 ? 2.469 -2.341 -8.567 1.00 0.00 ? ? ? ? ? 14 PHE A N 10 ATOM 20871 C CA . PHE A 1 14 ? 3.823 -2.856 -8.448 1.00 0.00 ? ? ? ? ? 14 PHE A CA 10 ATOM 20872 C C . PHE A 1 14 ? 3.837 -4.383 -8.539 1.00 0.00 ? ? ? ? ? 14 PHE A C 10 ATOM 20873 O O . PHE A 1 14 ? 3.632 -5.071 -7.540 1.00 0.00 ? ? ? ? ? 14 PHE A O 10 ATOM 20874 C CB . PHE A 1 14 ? 4.342 -2.435 -7.072 1.00 0.00 ? ? ? ? ? 14 PHE A CB 10 ATOM 20875 C CG . PHE A 1 14 ? 5.651 -3.115 -6.665 1.00 0.00 ? ? ? ? ? 14 PHE A CG 10 ATOM 20876 C CD1 . PHE A 1 14 ? 6.839 -2.619 -7.104 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 10 ATOM 20877 C CD2 . PHE A 1 14 ? 5.626 -4.214 -5.866 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 10 ATOM 20878 C CE1 . PHE A 1 14 ? 8.054 -3.251 -6.727 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 10 ATOM 20879 C CE2 . PHE A 1 14 ? 6.841 -4.846 -5.488 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 10 ATOM 20880 C CZ . PHE A 1 14 ? 8.029 -4.350 -5.927 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 10 ATOM 20881 H H . PHE A 1 14 ? 2.068 -2.005 -7.715 1.00 0.00 ? ? ? ? ? 14 PHE A H 10 ATOM 20882 H HA . PHE A 1 14 ? 4.402 -2.439 -9.271 1.00 0.00 ? ? ? ? ? 14 PHE A HA 10 ATOM 20883 H HB2 . PHE A 1 14 ? 4.488 -1.354 -7.065 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 10 ATOM 20884 H HB3 . PHE A 1 14 ? 3.581 -2.657 -6.323 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 10 ATOM 20885 H HD1 . PHE A 1 14 ? 6.859 -1.738 -7.745 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 10 ATOM 20886 H HD2 . PHE A 1 14 ? 4.674 -4.611 -5.514 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 10 ATOM 20887 H HE1 . PHE A 1 14 ? 9.006 -2.854 -7.078 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 10 ATOM 20888 H HE2 . PHE A 1 14 ? 6.821 -5.727 -4.847 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 10 ATOM 20889 H HZ . PHE A 1 14 ? 8.962 -4.835 -5.638 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 10 ATOM 20890 N N . LYS A 1 15 ? 4.083 -4.870 -9.747 1.00 0.00 ? ? ? ? ? 15 LYS A N 10 ATOM 20891 C CA . LYS A 1 15 ? 4.127 -6.303 -9.982 1.00 0.00 ? ? ? ? ? 15 LYS A CA 10 ATOM 20892 C C . LYS A 1 15 ? 5.310 -6.904 -9.220 1.00 0.00 ? ? ? ? ? 15 LYS A C 10 ATOM 20893 O O . LYS A 1 15 ? 6.359 -7.169 -9.804 1.00 0.00 ? ? ? ? ? 15 LYS A O 10 ATOM 20894 C CB . LYS A 1 15 ? 4.148 -6.599 -11.483 1.00 0.00 ? ? ? ? ? 15 LYS A CB 10 ATOM 20895 C CG . LYS A 1 15 ? 2.727 -6.688 -12.044 1.00 0.00 ? ? ? ? ? 15 LYS A CG 10 ATOM 20896 C CD . LYS A 1 15 ? 2.340 -5.395 -12.764 1.00 0.00 ? ? ? ? ? 15 LYS A CD 10 ATOM 20897 C CE . LYS A 1 15 ? 0.877 -5.036 -12.498 1.00 0.00 ? ? ? ? ? 15 LYS A CE 10 ATOM 20898 N NZ . LYS A 1 15 ? -0.009 -5.722 -13.465 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 10 ATOM 20899 H H . LYS A 1 15 ? 4.249 -4.304 -10.554 1.00 0.00 ? ? ? ? ? 15 LYS A H 10 ATOM 20900 H HA . LYS A 1 15 ? 3.207 -6.728 -9.582 1.00 0.00 ? ? ? ? ? 15 LYS A HA 10 ATOM 20901 H HB2 . LYS A 1 15 ? 4.701 -5.818 -12.004 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 10 ATOM 20902 H HB3 . LYS A 1 15 ? 4.674 -7.537 -11.665 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 10 ATOM 20903 H HG2 . LYS A 1 15 ? 2.657 -7.528 -12.735 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 10 ATOM 20904 H HG3 . LYS A 1 15 ? 2.024 -6.882 -11.234 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 10 ATOM 20905 H HD2 . LYS A 1 15 ? 2.984 -4.581 -12.429 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 10 ATOM 20906 H HD3 . LYS A 1 15 ? 2.502 -5.509 -13.836 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 10 ATOM 20907 H HE2 . LYS A 1 15 ? 0.605 -5.321 -11.481 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 10 ATOM 20908 H HE3 . LYS A 1 15 ? 0.741 -3.957 -12.574 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 10 ATOM 20909 H HZ1 . LYS A 1 15 ? 0.521 -5.992 -14.269 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 10 ATOM 20910 H HZ2 . LYS A 1 15 ? -0.402 -6.536 -13.037 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 10 ATOM 20911 H HZ3 . LYS A 1 15 ? -0.743 -5.103 -13.742 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 10 ATOM 20912 N N . GLY A 1 16 ? 5.101 -7.101 -7.926 1.00 0.00 ? ? ? ? ? 16 GLY A N 10 ATOM 20913 C CA . GLY A 1 16 ? 6.137 -7.665 -7.078 1.00 0.00 ? ? ? ? ? 16 GLY A CA 10 ATOM 20914 C C . GLY A 1 16 ? 6.516 -9.074 -7.540 1.00 0.00 ? ? ? ? ? 16 GLY A C 10 ATOM 20915 O O . GLY A 1 16 ? 5.762 -9.716 -8.269 1.00 0.00 ? ? ? ? ? 16 GLY A O 10 ATOM 20916 H H . GLY A 1 16 ? 4.245 -6.882 -7.459 1.00 0.00 ? ? ? ? ? 16 GLY A H 10 ATOM 20917 H HA2 . GLY A 1 16 ? 7.018 -7.023 -7.098 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 10 ATOM 20918 H HA3 . GLY A 1 16 ? 5.789 -7.698 -6.046 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 10 ATOM 20919 N N . PRO A 1 17 ? 7.715 -9.525 -7.083 1.00 0.00 ? ? ? ? ? 17 PRO A N 10 ATOM 20920 C CA . PRO A 1 17 ? 8.203 -10.846 -7.441 1.00 0.00 ? ? ? ? ? 17 PRO A CA 10 ATOM 20921 C C . PRO A 1 17 ? 7.459 -11.935 -6.665 1.00 0.00 ? ? ? ? ? 17 PRO A C 10 ATOM 20922 O O . PRO A 1 17 ? 7.479 -13.102 -7.052 1.00 0.00 ? ? ? ? ? 17 PRO A O 10 ATOM 20923 C CB . PRO A 1 17 ? 9.692 -10.812 -7.136 1.00 0.00 ? ? ? ? ? 17 PRO A CB 10 ATOM 20924 C CG . PRO A 1 17 ? 9.896 -9.640 -6.190 1.00 0.00 ? ? ? ? ? 17 PRO A CG 10 ATOM 20925 C CD . PRO A 1 17 ? 8.634 -8.793 -6.218 1.00 0.00 ? ? ? ? ? 17 PRO A CD 10 ATOM 20926 H HA . PRO A 1 17 ? 8.027 -11.031 -8.408 1.00 0.00 ? ? ? ? ? 17 PRO A HA 10 ATOM 20927 H HB2 . PRO A 1 17 ? 10.018 -11.745 -6.678 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 10 ATOM 20928 H HB3 . PRO A 1 17 ? 10.274 -10.683 -8.049 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 10 ATOM 20929 H HG2 . PRO A 1 17 ? 10.095 -9.996 -5.179 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 10 ATOM 20930 H HG3 . PRO A 1 17 ? 10.760 -9.049 -6.495 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 10 ATOM 20931 H HD2 . PRO A 1 17 ? 8.220 -8.666 -5.217 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 10 ATOM 20932 H HD3 . PRO A 1 17 ? 8.836 -7.795 -6.608 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 10 ATOM 20933 N N . LEU A 1 18 ? 6.819 -11.514 -5.584 1.00 0.00 ? ? ? ? ? 18 LEU A N 10 ATOM 20934 C CA . LEU A 1 18 ? 6.070 -12.438 -4.750 1.00 0.00 ? ? ? ? ? 18 LEU A CA 10 ATOM 20935 C C . LEU A 1 18 ? 4.655 -11.895 -4.538 1.00 0.00 ? ? ? ? ? 18 LEU A C 10 ATOM 20936 O O . LEU A 1 18 ? 3.687 -12.457 -5.047 1.00 0.00 ? ? ? ? ? 18 LEU A O 10 ATOM 20937 C CB . LEU A 1 18 ? 6.824 -12.717 -3.449 1.00 0.00 ? ? ? ? ? 18 LEU A CB 10 ATOM 20938 C CG . LEU A 1 18 ? 8.350 -12.756 -3.552 1.00 0.00 ? ? ? ? ? 18 LEU A CG 10 ATOM 20939 C CD1 . LEU A 1 18 ? 8.997 -12.576 -2.178 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 10 ATOM 20940 C CD2 . LEU A 1 18 ? 8.819 -14.038 -4.244 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 10 ATOM 20941 H H . LEU A 1 18 ? 6.807 -10.562 -5.277 1.00 0.00 ? ? ? ? ? 18 LEU A H 10 ATOM 20942 H HA . LEU A 1 18 ? 5.999 -13.382 -5.291 1.00 0.00 ? ? ? ? ? 18 LEU A HA 10 ATOM 20943 H HB2 . LEU A 1 18 ? 6.548 -11.953 -2.722 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 10 ATOM 20944 H HB3 . LEU A 1 18 ? 6.481 -13.673 -3.051 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 10 ATOM 20945 H HG . LEU A 1 18 ? 8.672 -11.919 -4.172 1.00 0.00 ? ? ? ? ? 18 LEU A HG 10 ATOM 20946 H HD11 . LEU A 1 18 ? 8.704 -11.613 -1.761 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 10 ATOM 20947 H HD12 . LEU A 1 18 ? 8.668 -13.375 -1.514 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 10 ATOM 20948 H HD13 . LEU A 1 18 ? 10.082 -12.613 -2.280 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 10 ATOM 20949 H HD21 . LEU A 1 18 ? 9.876 -13.949 -4.494 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 10 ATOM 20950 H HD22 . LEU A 1 18 ? 8.673 -14.886 -3.576 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 10 ATOM 20951 H HD23 . LEU A 1 18 ? 8.242 -14.190 -5.156 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 10 ATOM 20952 N N . LEU A 1 19 ? 4.581 -10.807 -3.784 1.00 0.00 ? ? ? ? ? 19 LEU A N 10 ATOM 20953 C CA . LEU A 1 19 ? 3.301 -10.182 -3.498 1.00 0.00 ? ? ? ? ? 19 LEU A CA 10 ATOM 20954 C C . LEU A 1 19 ? 3.190 -8.874 -4.284 1.00 0.00 ? ? ? ? ? 19 LEU A C 10 ATOM 20955 O O . LEU A 1 19 ? 4.058 -8.009 -4.183 1.00 0.00 ? ? ? ? ? 19 LEU A O 10 ATOM 20956 C CB . LEU A 1 19 ? 3.114 -10.010 -1.989 1.00 0.00 ? ? ? ? ? 19 LEU A CB 10 ATOM 20957 C CG . LEU A 1 19 ? 1.677 -10.113 -1.475 1.00 0.00 ? ? ? ? ? 19 LEU A CG 10 ATOM 20958 C CD1 . LEU A 1 19 ? 0.674 -9.761 -2.575 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 10 ATOM 20959 C CD2 . LEU A 1 19 ? 1.408 -11.495 -0.875 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 10 ATOM 20960 H H . LEU A 1 19 ? 5.373 -10.356 -3.373 1.00 0.00 ? ? ? ? ? 19 LEU A H 10 ATOM 20961 H HA . LEU A 1 19 ? 2.521 -10.860 -3.844 1.00 0.00 ? ? ? ? ? 19 LEU A HA 10 ATOM 20962 H HB2 . LEU A 1 19 ? 3.716 -10.762 -1.480 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 10 ATOM 20963 H HB3 . LEU A 1 19 ? 3.512 -9.036 -1.703 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 10 ATOM 20964 H HG . LEU A 1 19 ? 1.547 -9.384 -0.675 1.00 0.00 ? ? ? ? ? 19 LEU A HG 10 ATOM 20965 H HD11 . LEU A 1 19 ? -0.320 -9.654 -2.140 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 10 ATOM 20966 H HD12 . LEU A 1 19 ? 0.967 -8.823 -3.047 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 10 ATOM 20967 H HD13 . LEU A 1 19 ? 0.660 -10.554 -3.322 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 10 ATOM 20968 H HD21 . LEU A 1 19 ? 2.019 -12.239 -1.387 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 10 ATOM 20969 H HD22 . LEU A 1 19 ? 1.659 -11.486 0.185 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 10 ATOM 20970 H HD23 . LEU A 1 19 ? 0.354 -11.745 -0.997 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 10 ATOM 20971 N N . HIS A 1 20 ? 2.114 -8.771 -5.051 1.00 0.00 ? ? ? ? ? 20 HIS A N 10 ATOM 20972 C CA . HIS A 1 20 ? 1.878 -7.584 -5.854 1.00 0.00 ? ? ? ? ? 20 HIS A CA 10 ATOM 20973 C C . HIS A 1 20 ? 1.163 -6.527 -5.010 1.00 0.00 ? ? ? ? ? 20 HIS A C 10 ATOM 20974 O O . HIS A 1 20 ? 0.096 -6.788 -4.456 1.00 0.00 ? ? ? ? ? 20 HIS A O 10 ATOM 20975 C CB . HIS A 1 20 ? 1.118 -7.936 -7.134 1.00 0.00 ? ? ? ? ? 20 HIS A CB 10 ATOM 20976 C CG . HIS A 1 20 ? 1.997 -8.448 -8.250 1.00 0.00 ? ? ? ? ? 20 HIS A CG 10 ATOM 20977 N ND1 . HIS A 1 20 ? 1.618 -8.409 -9.580 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 10 ATOM 20978 C CD2 . HIS A 1 20 ? 3.239 -9.009 -8.219 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 10 ATOM 20979 C CE1 . HIS A 1 20 ? 2.596 -8.927 -10.309 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 10 ATOM 20980 N NE2 . HIS A 1 20 ? 3.600 -9.299 -9.464 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 10 ATOM 20981 H H . HIS A 1 20 ? 1.412 -9.480 -5.128 1.00 0.00 ? ? ? ? ? 20 HIS A H 10 ATOM 20982 H HA . HIS A 1 20 ? 2.858 -7.202 -6.144 1.00 0.00 ? ? ? ? ? 20 HIS A HA 10 ATOM 20983 H HB2 . HIS A 1 20 ? 0.366 -8.690 -6.902 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 10 ATOM 20984 H HB3 . HIS A 1 20 ? 0.584 -7.051 -7.482 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 10 ATOM 20985 H HD1 . HIS A 1 20 ? 0.753 -8.051 -9.932 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 10 ATOM 20986 H HD2 . HIS A 1 20 ? 3.836 -9.189 -7.325 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 10 ATOM 20987 H HE1 . HIS A 1 20 ? 2.598 -9.037 -11.393 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 10 ATOM 20988 N N . ILE A 1 21 ? 1.778 -5.356 -4.940 1.00 0.00 ? ? ? ? ? 21 ILE A N 10 ATOM 20989 C CA . ILE A 1 21 ? 1.213 -4.258 -4.173 1.00 0.00 ? ? ? ? ? 21 ILE A CA 10 ATOM 20990 C C . ILE A 1 21 ? 0.416 -3.346 -5.108 1.00 0.00 ? ? ? ? ? 21 ILE A C 10 ATOM 20991 O O . ILE A 1 21 ? 0.611 -3.372 -6.322 1.00 0.00 ? ? ? ? ? 21 ILE A O 10 ATOM 20992 C CB . ILE A 1 21 ? 2.308 -3.532 -3.391 1.00 0.00 ? ? ? ? ? 21 ILE A CB 10 ATOM 20993 C CG1 . ILE A 1 21 ? 3.195 -4.525 -2.637 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 10 ATOM 20994 C CG2 . ILE A 1 21 ? 1.708 -2.477 -2.458 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 10 ATOM 20995 C CD1 . ILE A 1 21 ? 4.430 -3.830 -2.061 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 10 ATOM 20996 H H . ILE A 1 21 ? 2.645 -5.151 -5.394 1.00 0.00 ? ? ? ? ? 21 ILE A H 10 ATOM 20997 H HA . ILE A 1 21 ? 0.527 -4.689 -3.444 1.00 0.00 ? ? ? ? ? 21 ILE A HA 10 ATOM 20998 H HB . ILE A 1 21 ? 2.945 -3.007 -4.102 1.00 0.00 ? ? ? ? ? 21 ILE A HB 10 ATOM 20999 H HG12 . ILE A 1 21 ? 2.625 -4.988 -1.832 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 10 ATOM 21000 H HG13 . ILE A 1 21 ? 3.503 -5.325 -3.310 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 10 ATOM 21001 H HG21 . ILE A 1 21 ? 0.725 -2.807 -2.121 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 10 ATOM 21002 H HG22 . ILE A 1 21 ? 2.361 -2.341 -1.596 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 10 ATOM 21003 H HG23 . ILE A 1 21 ? 1.610 -1.533 -2.993 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 10 ATOM 21004 H HD11 . ILE A 1 21 ? 4.902 -3.227 -2.837 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 10 ATOM 21005 H HD12 . ILE A 1 21 ? 4.133 -3.188 -1.233 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 10 ATOM 21006 H HD13 . ILE A 1 21 ? 5.136 -4.581 -1.705 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 10 ATOM 21007 N N . SER A 1 22 ? -0.465 -2.560 -4.507 1.00 0.00 ? ? ? ? ? 22 SER A N 10 ATOM 21008 C CA . SER A 1 22 ? -1.292 -1.641 -5.270 1.00 0.00 ? ? ? ? ? 22 SER A CA 10 ATOM 21009 C C . SER A 1 22 ? -1.785 -0.508 -4.368 1.00 0.00 ? ? ? ? ? 22 SER A C 10 ATOM 21010 O O . SER A 1 22 ? -2.332 -0.758 -3.295 1.00 0.00 ? ? ? ? ? 22 SER A O 10 ATOM 21011 C CB . SER A 1 22 ? -2.478 -2.367 -5.908 1.00 0.00 ? ? ? ? ? 22 SER A CB 10 ATOM 21012 O OG . SER A 1 22 ? -2.822 -1.816 -7.176 1.00 0.00 ? ? ? ? ? 22 SER A OG 10 ATOM 21013 H H . SER A 1 22 ? -0.618 -2.544 -3.519 1.00 0.00 ? ? ? ? ? 22 SER A H 10 ATOM 21014 H HA . SER A 1 22 ? -0.642 -1.251 -6.054 1.00 0.00 ? ? ? ? ? 22 SER A HA 10 ATOM 21015 H HB2 . SER A 1 22 ? -2.236 -3.423 -6.024 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 10 ATOM 21016 H HB3 . SER A 1 22 ? -3.339 -2.309 -5.242 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 10 ATOM 21017 H HG . SER A 1 22 ? -3.727 -2.137 -7.454 1.00 0.00 ? ? ? ? ? 22 SER A HG 10 ATOM 21018 N N . PRO A 1 23 ? -1.569 0.746 -4.849 1.00 0.00 ? ? ? ? ? 23 PRO A N 10 ATOM 21019 C CA . PRO A 1 23 ? -0.914 0.953 -6.129 1.00 0.00 ? ? ? ? ? 23 PRO A CA 10 ATOM 21020 C C . PRO A 1 23 ? 0.591 0.697 -6.024 1.00 0.00 ? ? ? ? ? 23 PRO A C 10 ATOM 21021 O O . PRO A 1 23 ? 1.054 0.090 -5.059 1.00 0.00 ? ? ? ? ? 23 PRO A O 10 ATOM 21022 C CB . PRO A 1 23 ? -1.246 2.386 -6.514 1.00 0.00 ? ? ? ? ? 23 PRO A CB 10 ATOM 21023 C CG . PRO A 1 23 ? -1.680 3.072 -5.229 1.00 0.00 ? ? ? ? ? 23 PRO A CG 10 ATOM 21024 C CD . PRO A 1 23 ? -1.940 1.994 -4.189 1.00 0.00 ? ? ? ? ? 23 PRO A CD 10 ATOM 21025 H HA . PRO A 1 23 ? -1.256 0.299 -6.804 1.00 0.00 ? ? ? ? ? 23 PRO A HA 10 ATOM 21026 H HB2 . PRO A 1 23 ? -0.381 2.884 -6.950 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 10 ATOM 21027 H HB3 . PRO A 1 23 ? -2.041 2.416 -7.260 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 10 ATOM 21028 H HG2 . PRO A 1 23 ? -0.907 3.758 -4.882 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 10 ATOM 21029 H HG3 . PRO A 1 23 ? -2.579 3.665 -5.397 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 10 ATOM 21030 H HD2 . PRO A 1 23 ? -1.346 2.159 -3.290 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 10 ATOM 21031 H HD3 . PRO A 1 23 ? -2.986 1.983 -3.882 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 10 ATOM 21032 N N . ALA A 1 24 ? 1.312 1.171 -7.029 1.00 0.00 ? ? ? ? ? 24 ALA A N 10 ATOM 21033 C CA . ALA A 1 24 ? 2.754 1.000 -7.061 1.00 0.00 ? ? ? ? ? 24 ALA A CA 10 ATOM 21034 C C . ALA A 1 24 ? 3.392 1.880 -5.984 1.00 0.00 ? ? ? ? ? 24 ALA A C 10 ATOM 21035 O O . ALA A 1 24 ? 3.551 1.452 -4.842 1.00 0.00 ? ? ? ? ? 24 ALA A O 10 ATOM 21036 C CB . ALA A 1 24 ? 3.276 1.325 -8.463 1.00 0.00 ? ? ? ? ? 24 ALA A CB 10 ATOM 21037 H H . ALA A 1 24 ? 0.927 1.663 -7.810 1.00 0.00 ? ? ? ? ? 24 ALA A H 10 ATOM 21038 H HA . ALA A 1 24 ? 2.970 -0.045 -6.840 1.00 0.00 ? ? ? ? ? 24 ALA A HA 10 ATOM 21039 H HB1 . ALA A 1 24 ? 2.515 1.877 -9.014 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 10 ATOM 21040 H HB2 . ALA A 1 24 ? 4.179 1.930 -8.383 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 10 ATOM 21041 H HB3 . ALA A 1 24 ? 3.504 0.398 -8.989 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 10 ATOM 21042 N N . GLU A 1 25 ? 3.739 3.094 -6.386 1.00 0.00 ? ? ? ? ? 25 GLU A N 10 ATOM 21043 C CA . GLU A 1 25 ? 4.355 4.038 -5.469 1.00 0.00 ? ? ? ? ? 25 GLU A CA 10 ATOM 21044 C C . GLU A 1 25 ? 3.677 5.405 -5.578 1.00 0.00 ? ? ? ? ? 25 GLU A C 10 ATOM 21045 O O . GLU A 1 25 ? 4.311 6.388 -5.956 1.00 0.00 ? ? ? ? ? 25 GLU A O 10 ATOM 21046 C CB . GLU A 1 25 ? 5.859 4.150 -5.727 1.00 0.00 ? ? ? ? ? 25 GLU A CB 10 ATOM 21047 C CG . GLU A 1 25 ? 6.589 2.882 -5.280 1.00 0.00 ? ? ? ? ? 25 GLU A CG 10 ATOM 21048 C CD . GLU A 1 25 ? 8.085 3.145 -5.099 1.00 0.00 ? ? ? ? ? 25 GLU A CD 10 ATOM 21049 O OE1 . GLU A 1 25 ? 8.873 2.356 -5.665 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 10 ATOM 21050 O OE2 . GLU A 1 25 ? 8.408 4.129 -4.399 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 10 ATOM 21051 H H . GLU A 1 25 ? 3.606 3.435 -7.316 1.00 0.00 ? ? ? ? ? 25 GLU A H 10 ATOM 21052 H HA . GLU A 1 25 ? 4.194 3.623 -4.474 1.00 0.00 ? ? ? ? ? 25 GLU A HA 10 ATOM 21053 H HB2 . GLU A 1 25 ? 6.038 4.322 -6.789 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 10 ATOM 21054 H HB3 . GLU A 1 25 ? 6.260 5.012 -5.193 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 10 ATOM 21055 H HG2 . GLU A 1 25 ? 6.163 2.525 -4.342 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 10 ATOM 21056 H HG3 . GLU A 1 25 ? 6.441 2.094 -6.018 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 10 ATOM 21057 N N . GLU A 1 26 ? 2.395 5.422 -5.241 1.00 0.00 ? ? ? ? ? 26 GLU A N 10 ATOM 21058 C CA . GLU A 1 26 ? 1.624 6.652 -5.296 1.00 0.00 ? ? ? ? ? 26 GLU A CA 10 ATOM 21059 C C . GLU A 1 26 ? 0.348 6.517 -4.462 1.00 0.00 ? ? ? ? ? 26 GLU A C 10 ATOM 21060 O O . GLU A 1 26 ? -0.616 5.887 -4.893 1.00 0.00 ? ? ? ? ? 26 GLU A O 10 ATOM 21061 C CB . GLU A 1 26 ? 1.295 7.029 -6.742 1.00 0.00 ? ? ? ? ? 26 GLU A CB 10 ATOM 21062 C CG . GLU A 1 26 ? 0.492 5.921 -7.428 1.00 0.00 ? ? ? ? ? 26 GLU A CG 10 ATOM 21063 C CD . GLU A 1 26 ? -0.880 6.433 -7.871 1.00 0.00 ? ? ? ? ? 26 GLU A CD 10 ATOM 21064 O OE1 . GLU A 1 26 ? -0.897 7.340 -8.731 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 10 ATOM 21065 O OE2 . GLU A 1 26 ? -1.881 5.906 -7.340 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 10 ATOM 21066 H H . GLU A 1 26 ? 1.887 4.618 -4.935 1.00 0.00 ? ? ? ? ? 26 GLU A H 10 ATOM 21067 H HA . GLU A 1 26 ? 2.268 7.418 -4.865 1.00 0.00 ? ? ? ? ? 26 GLU A HA 10 ATOM 21068 H HB2 . GLU A 1 26 ? 0.727 7.959 -6.760 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 10 ATOM 21069 H HB3 . GLU A 1 26 ? 2.218 7.208 -7.294 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 10 ATOM 21070 H HG2 . GLU A 1 26 ? 1.043 5.551 -8.293 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 10 ATOM 21071 H HG3 . GLU A 1 26 ? 0.368 5.081 -6.745 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 10 ATOM 21072 N N . LEU A 1 27 ? 0.385 7.118 -3.282 1.00 0.00 ? ? ? ? ? 27 LEU A N 10 ATOM 21073 C CA . LEU A 1 27 ? -0.756 7.072 -2.383 1.00 0.00 ? ? ? ? ? 27 LEU A CA 10 ATOM 21074 C C . LEU A 1 27 ? -1.547 8.377 -2.503 1.00 0.00 ? ? ? ? ? 27 LEU A C 10 ATOM 21075 O O . LEU A 1 27 ? -1.016 9.455 -2.240 1.00 0.00 ? ? ? ? ? 27 LEU A O 10 ATOM 21076 C CB . LEU A 1 27 ? -0.302 6.757 -0.956 1.00 0.00 ? ? ? ? ? 27 LEU A CB 10 ATOM 21077 C CG . LEU A 1 27 ? -0.980 5.561 -0.285 1.00 0.00 ? ? ? ? ? 27 LEU A CG 10 ATOM 21078 C CD1 . LEU A 1 27 ? -0.825 4.297 -1.133 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 10 ATOM 21079 C CD2 . LEU A 1 27 ? -0.458 5.363 1.139 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 10 ATOM 21080 H H . LEU A 1 27 ? 1.173 7.628 -2.938 1.00 0.00 ? ? ? ? ? 27 LEU A H 10 ATOM 21081 H HA . LEU A 1 27 ? -1.394 6.250 -2.707 1.00 0.00 ? ? ? ? ? 27 LEU A HA 10 ATOM 21082 H HB2 . LEU A 1 27 ? 0.774 6.580 -0.969 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 10 ATOM 21083 H HB3 . LEU A 1 27 ? -0.472 7.639 -0.339 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 10 ATOM 21084 H HG . LEU A 1 27 ? -2.047 5.770 -0.211 1.00 0.00 ? ? ? ? ? 27 LEU A HG 10 ATOM 21085 H HD11 . LEU A 1 27 ? -0.485 4.569 -2.132 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 10 ATOM 21086 H HD12 . LEU A 1 27 ? -0.094 3.635 -0.668 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 10 ATOM 21087 H HD13 . LEU A 1 27 ? -1.785 3.786 -1.203 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 10 ATOM 21088 H HD21 . LEU A 1 27 ? -1.157 4.741 1.699 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 10 ATOM 21089 H HD22 . LEU A 1 27 ? 0.516 4.875 1.105 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 10 ATOM 21090 H HD23 . LEU A 1 27 ? -0.362 6.332 1.629 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 10 ATOM 21091 N N . TYR A 1 28 ? -2.803 8.236 -2.900 1.00 0.00 ? ? ? ? ? 28 TYR A N 10 ATOM 21092 C CA . TYR A 1 28 ? -3.672 9.389 -3.058 1.00 0.00 ? ? ? ? ? 28 TYR A CA 10 ATOM 21093 C C . TYR A 1 28 ? -4.741 9.424 -1.964 1.00 0.00 ? ? ? ? ? 28 TYR A C 10 ATOM 21094 O O . TYR A 1 28 ? -5.756 8.737 -2.061 1.00 0.00 ? ? ? ? ? 28 TYR A O 10 ATOM 21095 C CB . TYR A 1 28 ? -4.355 9.220 -4.417 1.00 0.00 ? ? ? ? ? 28 TYR A CB 10 ATOM 21096 C CG . TYR A 1 28 ? -3.647 9.944 -5.563 1.00 0.00 ? ? ? ? ? 28 TYR A CG 10 ATOM 21097 C CD1 . TYR A 1 28 ? -3.399 9.282 -6.749 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 10 ATOM 21098 C CD2 . TYR A 1 28 ? -3.258 11.260 -5.413 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 10 ATOM 21099 C CE1 . TYR A 1 28 ? -2.733 9.964 -7.828 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 10 ATOM 21100 C CE2 . TYR A 1 28 ? -2.592 11.941 -6.492 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 10 ATOM 21101 C CZ . TYR A 1 28 ? -2.362 11.260 -7.647 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 10 ATOM 21102 O OH . TYR A 1 28 ? -1.733 11.904 -8.667 1.00 0.00 ? ? ? ? ? 28 TYR A OH 10 ATOM 21103 H H . TYR A 1 28 ? -3.226 7.355 -3.112 1.00 0.00 ? ? ? ? ? 28 TYR A H 10 ATOM 21104 H HA . TYR A 1 28 ? -3.057 10.286 -2.984 1.00 0.00 ? ? ? ? ? 28 TYR A HA 10 ATOM 21105 H HB2 . TYR A 1 28 ? -4.413 8.157 -4.653 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 10 ATOM 21106 H HB3 . TYR A 1 28 ? -5.379 9.587 -4.345 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 10 ATOM 21107 H HD1 . TYR A 1 28 ? -3.707 8.243 -6.868 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 10 ATOM 21108 H HD2 . TYR A 1 28 ? -3.454 11.782 -4.477 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 10 ATOM 21109 H HE1 . TYR A 1 28 ? -2.531 9.453 -8.770 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 10 ATOM 21110 H HE2 . TYR A 1 28 ? -2.279 12.980 -6.387 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 10 ATOM 21111 H HH . TYR A 1 28 ? -2.395 12.151 -9.374 1.00 0.00 ? ? ? ? ? 28 TYR A HH 10 ATOM 21112 N N . PHE A 1 29 ? -4.475 10.232 -0.948 1.00 0.00 ? ? ? ? ? 29 PHE A N 10 ATOM 21113 C CA . PHE A 1 29 ? -5.402 10.366 0.164 1.00 0.00 ? ? ? ? ? 29 PHE A CA 10 ATOM 21114 C C . PHE A 1 29 ? -6.486 11.400 -0.148 1.00 0.00 ? ? ? ? ? 29 PHE A C 10 ATOM 21115 O O . PHE A 1 29 ? -6.308 12.589 0.112 1.00 0.00 ? ? ? ? ? 29 PHE A O 10 ATOM 21116 C CB . PHE A 1 29 ? -4.589 10.844 1.368 1.00 0.00 ? ? ? ? ? 29 PHE A CB 10 ATOM 21117 C CG . PHE A 1 29 ? -3.605 9.803 1.908 1.00 0.00 ? ? ? ? ? 29 PHE A CG 10 ATOM 21118 C CD1 . PHE A 1 29 ? -2.365 9.692 1.361 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 10 ATOM 21119 C CD2 . PHE A 1 29 ? -3.971 8.990 2.934 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 10 ATOM 21120 C CE1 . PHE A 1 29 ? -1.452 8.726 1.861 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 10 ATOM 21121 C CE2 . PHE A 1 29 ? -3.058 8.024 3.435 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 10 ATOM 21122 C CZ . PHE A 1 29 ? -1.818 7.913 2.888 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 10 ATOM 21123 H H . PHE A 1 29 ? -3.647 10.788 -0.876 1.00 0.00 ? ? ? ? ? 29 PHE A H 10 ATOM 21124 H HA . PHE A 1 29 ? -5.865 9.391 0.318 1.00 0.00 ? ? ? ? ? 29 PHE A HA 10 ATOM 21125 H HB2 . PHE A 1 29 ? -4.036 11.740 1.088 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 10 ATOM 21126 H HB3 . PHE A 1 29 ? -5.275 11.129 2.167 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 10 ATOM 21127 H HD1 . PHE A 1 29 ? -2.072 10.344 0.538 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 10 ATOM 21128 H HD2 . PHE A 1 29 ? -4.965 9.079 3.373 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 10 ATOM 21129 H HE1 . PHE A 1 29 ? -0.458 8.637 1.423 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 10 ATOM 21130 H HE2 . PHE A 1 29 ? -3.351 7.372 4.258 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 10 ATOM 21131 H HZ . PHE A 1 29 ? -1.117 7.171 3.272 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 10 ATOM 21132 N N . GLY A 1 30 ? -7.586 10.909 -0.700 1.00 0.00 ? ? ? ? ? 30 GLY A N 10 ATOM 21133 C CA . GLY A 1 30 ? -8.699 11.775 -1.049 1.00 0.00 ? ? ? ? ? 30 GLY A CA 10 ATOM 21134 C C . GLY A 1 30 ? -9.816 10.984 -1.731 1.00 0.00 ? ? ? ? ? 30 GLY A C 10 ATOM 21135 O O . GLY A 1 30 ? -9.649 10.506 -2.852 1.00 0.00 ? ? ? ? ? 30 GLY A O 10 ATOM 21136 H H . GLY A 1 30 ? -7.723 9.940 -0.908 1.00 0.00 ? ? ? ? ? 30 GLY A H 10 ATOM 21137 H HA2 . GLY A 1 30 ? -9.085 12.257 -0.151 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 10 ATOM 21138 H HA3 . GLY A 1 30 ? -8.353 12.568 -1.712 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 10 ATOM 21139 N N . SER A 1 31 ? -10.932 10.869 -1.026 1.00 0.00 ? ? ? ? ? 31 SER A N 10 ATOM 21140 C CA . SER A 1 31 ? -12.077 10.144 -1.549 1.00 0.00 ? ? ? ? ? 31 SER A CA 10 ATOM 21141 C C . SER A 1 31 ? -13.193 11.124 -1.918 1.00 0.00 ? ? ? ? ? 31 SER A C 10 ATOM 21142 O O . SER A 1 31 ? -13.230 12.246 -1.416 1.00 0.00 ? ? ? ? ? 31 SER A O 10 ATOM 21143 C CB . SER A 1 31 ? -12.588 9.116 -0.537 1.00 0.00 ? ? ? ? ? 31 SER A CB 10 ATOM 21144 O OG . SER A 1 31 ? -11.609 8.123 -0.245 1.00 0.00 ? ? ? ? ? 31 SER A OG 10 ATOM 21145 H H . SER A 1 31 ? -11.060 11.261 -0.114 1.00 0.00 ? ? ? ? ? 31 SER A H 10 ATOM 21146 H HA . SER A 1 31 ? -11.711 9.628 -2.436 1.00 0.00 ? ? ? ? ? 31 SER A HA 10 ATOM 21147 H HB2 . SER A 1 31 ? -12.873 9.625 0.384 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 10 ATOM 21148 H HB3 . SER A 1 31 ? -13.485 8.637 -0.927 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 10 ATOM 21149 H HG . SER A 1 31 ? -10.694 8.525 -0.272 1.00 0.00 ? ? ? ? ? 31 SER A HG 10 ATOM 21150 N N . ILE A 1 32 ? -14.075 10.664 -2.794 1.00 0.00 ? ? ? ? ? 32 ILE A N 10 ATOM 21151 C CA . ILE A 1 32 ? -15.188 11.486 -3.236 1.00 0.00 ? ? ? ? ? 32 ILE A CA 10 ATOM 21152 C C . ILE A 1 32 ? -16.105 11.778 -2.047 1.00 0.00 ? ? ? ? ? 32 ILE A C 10 ATOM 21153 O O . ILE A 1 32 ? -16.794 12.797 -2.025 1.00 0.00 ? ? ? ? ? 32 ILE A O 10 ATOM 21154 C CB . ILE A 1 32 ? -15.904 10.827 -4.417 1.00 0.00 ? ? ? ? ? 32 ILE A CB 10 ATOM 21155 C CG1 . ILE A 1 32 ? -16.496 11.880 -5.356 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 10 ATOM 21156 C CG2 . ILE A 1 32 ? -16.961 9.832 -3.932 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 10 ATOM 21157 C CD1 . ILE A 1 32 ? -16.874 11.262 -6.704 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 10 ATOM 21158 H H . ILE A 1 32 ? -14.038 9.750 -3.197 1.00 0.00 ? ? ? ? ? 32 ILE A H 10 ATOM 21159 H HA . ILE A 1 32 ? -14.776 12.429 -3.595 1.00 0.00 ? ? ? ? ? 32 ILE A HA 10 ATOM 21160 H HB . ILE A 1 32 ? -15.169 10.262 -4.990 1.00 0.00 ? ? ? ? ? 32 ILE A HB 10 ATOM 21161 H HG12 . ILE A 1 32 ? -17.378 12.327 -4.897 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 10 ATOM 21162 H HG13 . ILE A 1 32 ? -15.775 12.683 -5.509 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 10 ATOM 21163 H HG21 . ILE A 1 32 ? -17.932 10.326 -3.890 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 10 ATOM 21164 H HG22 . ILE A 1 32 ? -17.011 8.990 -4.623 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 10 ATOM 21165 H HG23 . ILE A 1 32 ? -16.692 9.472 -2.939 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 10 ATOM 21166 H HD11 . ILE A 1 32 ? -16.954 10.181 -6.598 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 10 ATOM 21167 H HD12 . ILE A 1 32 ? -17.830 11.668 -7.034 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 10 ATOM 21168 H HD13 . ILE A 1 32 ? -16.105 11.499 -7.440 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 10 ATOM 21169 N N . GLU A 1 33 ? -16.085 10.865 -1.086 1.00 0.00 ? ? ? ? ? 33 GLU A N 10 ATOM 21170 C CA . GLU A 1 33 ? -16.906 11.012 0.103 1.00 0.00 ? ? ? ? ? 33 GLU A CA 10 ATOM 21171 C C . GLU A 1 33 ? -16.380 12.156 0.973 1.00 0.00 ? ? ? ? ? 33 GLU A C 10 ATOM 21172 O O . GLU A 1 33 ? -15.204 12.508 0.897 1.00 0.00 ? ? ? ? ? 33 GLU A O 10 ATOM 21173 C CB . GLU A 1 33 ? -16.965 9.704 0.894 1.00 0.00 ? ? ? ? ? 33 GLU A CB 10 ATOM 21174 C CG . GLU A 1 33 ? -18.235 8.918 0.560 1.00 0.00 ? ? ? ? ? 33 GLU A CG 10 ATOM 21175 C CD . GLU A 1 33 ? -18.320 7.636 1.391 1.00 0.00 ? ? ? ? ? 33 GLU A CD 10 ATOM 21176 O OE1 . GLU A 1 33 ? -18.986 7.688 2.447 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 10 ATOM 21177 O OE2 . GLU A 1 33 ? -17.718 6.633 0.950 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 10 ATOM 21178 H H . GLU A 1 33 ? -15.522 10.039 -1.112 1.00 0.00 ? ? ? ? ? 33 GLU A H 10 ATOM 21179 H HA . GLU A 1 33 ? -17.904 11.255 -0.262 1.00 0.00 ? ? ? ? ? 33 GLU A HA 10 ATOM 21180 H HB2 . GLU A 1 33 ? -16.088 9.098 0.667 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 10 ATOM 21181 H HB3 . GLU A 1 33 ? -16.936 9.919 1.962 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 10 ATOM 21182 H HG2 . GLU A 1 33 ? -19.111 9.538 0.750 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 10 ATOM 21183 H HG3 . GLU A 1 33 ? -18.244 8.670 -0.501 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 10 ATOM 21184 N N . SER A 1 34 ? -17.276 12.704 1.780 1.00 0.00 ? ? ? ? ? 34 SER A N 10 ATOM 21185 C CA . SER A 1 34 ? -16.917 13.800 2.664 1.00 0.00 ? ? ? ? ? 34 SER A CA 10 ATOM 21186 C C . SER A 1 34 ? -16.574 13.261 4.054 1.00 0.00 ? ? ? ? ? 34 SER A C 10 ATOM 21187 O O . SER A 1 34 ? -16.716 13.967 5.050 1.00 0.00 ? ? ? ? ? 34 SER A O 10 ATOM 21188 C CB . SER A 1 34 ? -18.049 14.826 2.757 1.00 0.00 ? ? ? ? ? 34 SER A CB 10 ATOM 21189 O OG . SER A 1 34 ? -17.562 16.164 2.704 1.00 0.00 ? ? ? ? ? 34 SER A OG 10 ATOM 21190 H H . SER A 1 34 ? -18.231 12.411 1.836 1.00 0.00 ? ? ? ? ? 34 SER A H 10 ATOM 21191 H HA . SER A 1 34 ? -16.043 14.264 2.207 1.00 0.00 ? ? ? ? ? 34 SER A HA 10 ATOM 21192 H HB2 . SER A 1 34 ? -18.753 14.664 1.941 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 10 ATOM 21193 H HB3 . SER A 1 34 ? -18.598 14.676 3.687 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 10 ATOM 21194 H HG . SER A 1 34 ? -16.634 16.176 2.332 1.00 0.00 ? ? ? ? ? 34 SER A HG 10 ATOM 21195 N N . GLY A 1 35 ? -16.128 12.013 4.076 1.00 0.00 ? ? ? ? ? 35 GLY A N 10 ATOM 21196 C CA . GLY A 1 35 ? -15.763 11.371 5.327 1.00 0.00 ? ? ? ? ? 35 GLY A CA 10 ATOM 21197 C C . GLY A 1 35 ? -14.318 11.699 5.711 1.00 0.00 ? ? ? ? ? 35 GLY A C 10 ATOM 21198 O O . GLY A 1 35 ? -14.068 12.663 6.433 1.00 0.00 ? ? ? ? ? 35 GLY A O 10 ATOM 21199 H H . GLY A 1 35 ? -16.015 11.445 3.261 1.00 0.00 ? ? ? ? ? 35 GLY A H 10 ATOM 21200 H HA2 . GLY A 1 35 ? -16.436 11.699 6.119 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 10 ATOM 21201 H HA3 . GLY A 1 35 ? -15.882 10.292 5.235 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 10 ATOM 21202 N N . GLU A 1 36 ? -13.406 10.879 5.210 1.00 0.00 ? ? ? ? ? 36 GLU A N 10 ATOM 21203 C CA . GLU A 1 36 ? -11.993 11.069 5.492 1.00 0.00 ? ? ? ? ? 36 GLU A CA 10 ATOM 21204 C C . GLU A 1 36 ? -11.149 10.628 4.294 1.00 0.00 ? ? ? ? ? 36 GLU A C 10 ATOM 21205 O O . GLU A 1 36 ? -11.495 9.668 3.607 1.00 0.00 ? ? ? ? ? 36 GLU A O 10 ATOM 21206 C CB . GLU A 1 36 ? -11.580 10.319 6.759 1.00 0.00 ? ? ? ? ? 36 GLU A CB 10 ATOM 21207 C CG . GLU A 1 36 ? -12.029 11.073 8.013 1.00 0.00 ? ? ? ? ? 36 GLU A CG 10 ATOM 21208 C CD . GLU A 1 36 ? -11.716 10.269 9.277 1.00 0.00 ? ? ? ? ? 36 GLU A CD 10 ATOM 21209 O OE1 . GLU A 1 36 ? -12.381 9.228 9.466 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 10 ATOM 21210 O OE2 . GLU A 1 36 ? -10.819 10.715 10.025 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 10 ATOM 21211 H H . GLU A 1 36 ? -13.618 10.097 4.624 1.00 0.00 ? ? ? ? ? 36 GLU A H 10 ATOM 21212 H HA . GLU A 1 36 ? -11.872 12.140 5.655 1.00 0.00 ? ? ? ? ? 36 GLU A HA 10 ATOM 21213 H HB2 . GLU A 1 36 ? -12.019 9.321 6.755 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 10 ATOM 21214 H HB3 . GLU A 1 36 ? -10.498 10.192 6.775 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 10 ATOM 21215 H HG2 . GLU A 1 36 ? -11.528 12.040 8.059 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 10 ATOM 21216 H HG3 . GLU A 1 36 ? -13.099 11.271 7.959 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 10 ATOM 21217 N N . LYS A 1 37 ? -10.059 11.351 4.081 1.00 0.00 ? ? ? ? ? 37 LYS A N 10 ATOM 21218 C CA . LYS A 1 37 ? -9.163 11.046 2.978 1.00 0.00 ? ? ? ? ? 37 LYS A CA 10 ATOM 21219 C C . LYS A 1 37 ? -8.237 9.897 3.382 1.00 0.00 ? ? ? ? ? 37 LYS A C 10 ATOM 21220 O O . LYS A 1 37 ? -7.141 10.128 3.890 1.00 0.00 ? ? ? ? ? 37 LYS A O 10 ATOM 21221 C CB . LYS A 1 37 ? -8.421 12.305 2.527 1.00 0.00 ? ? ? ? ? 37 LYS A CB 10 ATOM 21222 C CG . LYS A 1 37 ? -9.352 13.520 2.526 1.00 0.00 ? ? ? ? ? 37 LYS A CG 10 ATOM 21223 C CD . LYS A 1 37 ? -8.655 14.744 1.929 1.00 0.00 ? ? ? ? ? 37 LYS A CD 10 ATOM 21224 C CE . LYS A 1 37 ? -9.032 16.016 2.692 1.00 0.00 ? ? ? ? ? 37 LYS A CE 10 ATOM 21225 N NZ . LYS A 1 37 ? -8.965 17.194 1.800 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 10 ATOM 21226 H H . LYS A 1 37 ? -9.786 12.130 4.645 1.00 0.00 ? ? ? ? ? 37 LYS A H 10 ATOM 21227 H HA . LYS A 1 37 ? -9.777 10.716 2.140 1.00 0.00 ? ? ? ? ? 37 LYS A HA 10 ATOM 21228 H HB2 . LYS A 1 37 ? -7.576 12.491 3.190 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 10 ATOM 21229 H HB3 . LYS A 1 37 ? -8.014 12.153 1.528 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 10 ATOM 21230 H HG2 . LYS A 1 37 ? -10.250 13.293 1.952 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 10 ATOM 21231 H HG3 . LYS A 1 37 ? -9.671 13.739 3.545 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 10 ATOM 21232 H HD2 . LYS A 1 37 ? -7.574 14.604 1.962 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 10 ATOM 21233 H HD3 . LYS A 1 37 ? -8.931 14.849 0.880 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 10 ATOM 21234 H HE2 . LYS A 1 37 ? -10.038 15.917 3.099 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 10 ATOM 21235 H HE3 . LYS A 1 37 ? -8.358 16.153 3.537 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 10 ATOM 21236 H HZ1 . LYS A 1 37 ? -9.826 17.283 1.298 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 10 ATOM 21237 H HZ2 . LYS A 1 37 ? -8.811 18.018 2.346 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 10 ATOM 21238 H HZ3 . LYS A 1 37 ? -8.212 17.079 1.151 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 10 ATOM 21239 N N . LYS A 1 38 ? -8.711 8.684 3.141 1.00 0.00 ? ? ? ? ? 38 LYS A N 10 ATOM 21240 C CA . LYS A 1 38 ? -7.939 7.499 3.474 1.00 0.00 ? ? ? ? ? 38 LYS A CA 10 ATOM 21241 C C . LYS A 1 38 ? -7.765 6.641 2.219 1.00 0.00 ? ? ? ? ? 38 LYS A C 10 ATOM 21242 O O . LYS A 1 38 ? -8.611 6.660 1.327 1.00 0.00 ? ? ? ? ? 38 LYS A O 10 ATOM 21243 C CB . LYS A 1 38 ? -8.581 6.752 4.645 1.00 0.00 ? ? ? ? ? 38 LYS A CB 10 ATOM 21244 C CG . LYS A 1 38 ? -8.232 5.263 4.603 1.00 0.00 ? ? ? ? ? 38 LYS A CG 10 ATOM 21245 C CD . LYS A 1 38 ? -9.120 4.519 3.604 1.00 0.00 ? ? ? ? ? 38 LYS A CD 10 ATOM 21246 C CE . LYS A 1 38 ? -10.219 3.736 4.324 1.00 0.00 ? ? ? ? ? 38 LYS A CE 10 ATOM 21247 N NZ . LYS A 1 38 ? -11.551 4.100 3.789 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 10 ATOM 21248 H H . LYS A 1 38 ? -9.604 8.504 2.728 1.00 0.00 ? ? ? ? ? 38 LYS A H 10 ATOM 21249 H HA . LYS A 1 38 ? -6.955 7.832 3.804 1.00 0.00 ? ? ? ? ? 38 LYS A HA 10 ATOM 21250 H HB2 . LYS A 1 38 ? -8.241 7.183 5.586 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 10 ATOM 21251 H HB3 . LYS A 1 38 ? -9.663 6.877 4.611 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 10 ATOM 21252 H HG2 . LYS A 1 38 ? -7.185 5.139 4.327 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 10 ATOM 21253 H HG3 . LYS A 1 38 ? -8.353 4.829 5.596 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 10 ATOM 21254 H HD2 . LYS A 1 38 ? -9.570 5.231 2.912 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 10 ATOM 21255 H HD3 . LYS A 1 38 ? -8.513 3.837 3.009 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 10 ATOM 21256 H HE2 . LYS A 1 38 ? -10.052 2.666 4.202 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 10 ATOM 21257 H HE3 . LYS A 1 38 ? -10.181 3.944 5.393 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 10 ATOM 21258 H HZ1 . LYS A 1 38 ? -11.614 3.817 2.832 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 10 ATOM 21259 H HZ2 . LYS A 1 38 ? -12.261 3.638 4.321 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 10 ATOM 21260 H HZ3 . LYS A 1 38 ? -11.677 5.090 3.853 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 10 ATOM 21261 N N . THR A 1 39 ? -6.661 5.908 2.191 1.00 0.00 ? ? ? ? ? 39 THR A N 10 ATOM 21262 C CA . THR A 1 39 ? -6.365 5.044 1.060 1.00 0.00 ? ? ? ? ? 39 THR A CA 10 ATOM 21263 C C . THR A 1 39 ? -6.340 3.579 1.500 1.00 0.00 ? ? ? ? ? 39 THR A C 10 ATOM 21264 O O . THR A 1 39 ? -6.186 3.285 2.685 1.00 0.00 ? ? ? ? ? 39 THR A O 10 ATOM 21265 C CB . THR A 1 39 ? -5.048 5.514 0.439 1.00 0.00 ? ? ? ? ? 39 THR A CB 10 ATOM 21266 O OG1 . THR A 1 39 ? -5.094 5.012 -0.894 1.00 0.00 ? ? ? ? ? 39 THR A OG1 10 ATOM 21267 C CG2 . THR A 1 39 ? -3.830 4.823 1.055 1.00 0.00 ? ? ? ? ? 39 THR A CG2 10 ATOM 21268 H H . THR A 1 39 ? -5.978 5.898 2.921 1.00 0.00 ? ? ? ? ? 39 THR A H 10 ATOM 21269 H HA . THR A 1 39 ? -7.168 5.146 0.331 1.00 0.00 ? ? ? ? ? 39 THR A HA 10 ATOM 21270 H HB . THR A 1 39 ? -4.953 6.598 0.501 1.00 0.00 ? ? ? ? ? 39 THR A HB 10 ATOM 21271 H HG1 . THR A 1 39 ? -5.054 4.013 -0.884 1.00 0.00 ? ? ? ? ? 39 THR A HG1 10 ATOM 21272 H HG21 . THR A 1 39 ? -3.321 4.234 0.292 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 10 ATOM 21273 H HG22 . THR A 1 39 ? -3.147 5.575 1.450 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 10 ATOM 21274 H HG23 . THR A 1 39 ? -4.155 4.168 1.864 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 10 ATOM 21275 N N . LEU A 1 40 ? -6.495 2.699 0.523 1.00 0.00 ? ? ? ? ? 40 LEU A N 10 ATOM 21276 C CA . LEU A 1 40 ? -6.493 1.271 0.794 1.00 0.00 ? ? ? ? ? 40 LEU A CA 10 ATOM 21277 C C . LEU A 1 40 ? -5.583 0.566 -0.214 1.00 0.00 ? ? ? ? ? 40 LEU A C 10 ATOM 21278 O O . LEU A 1 40 ? -5.834 0.607 -1.417 1.00 0.00 ? ? ? ? ? 40 LEU A O 10 ATOM 21279 C CB . LEU A 1 40 ? -7.923 0.728 0.816 1.00 0.00 ? ? ? ? ? 40 LEU A CB 10 ATOM 21280 C CG . LEU A 1 40 ? -8.061 -0.794 0.890 1.00 0.00 ? ? ? ? ? 40 LEU A CG 10 ATOM 21281 C CD1 . LEU A 1 40 ? -6.979 -1.400 1.787 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 10 ATOM 21282 C CD2 . LEU A 1 40 ? -9.468 -1.196 1.337 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 10 ATOM 21283 H H . LEU A 1 40 ? -6.620 2.946 -0.438 1.00 0.00 ? ? ? ? ? 40 LEU A H 10 ATOM 21284 H HA . LEU A 1 40 ? -6.078 1.129 1.792 1.00 0.00 ? ? ? ? ? 40 LEU A HA 10 ATOM 21285 H HB2 . LEU A 1 40 ? -8.442 1.161 1.671 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 10 ATOM 21286 H HB3 . LEU A 1 40 ? -8.437 1.076 -0.080 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 10 ATOM 21287 H HG . LEU A 1 40 ? -7.913 -1.200 -0.111 1.00 0.00 ? ? ? ? ? 40 LEU A HG 10 ATOM 21288 H HD11 . LEU A 1 40 ? -6.078 -0.789 1.733 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 10 ATOM 21289 H HD12 . LEU A 1 40 ? -7.336 -1.431 2.816 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 10 ATOM 21290 H HD13 . LEU A 1 40 ? -6.753 -2.412 1.450 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 10 ATOM 21291 H HD21 . LEU A 1 40 ? -9.607 -0.927 2.384 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 10 ATOM 21292 H HD22 . LEU A 1 40 ? -10.205 -0.676 0.727 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 10 ATOM 21293 H HD23 . LEU A 1 40 ? -9.593 -2.273 1.219 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 10 ATOM 21294 N N . ILE A 1 41 ? -4.544 -0.064 0.315 1.00 0.00 ? ? ? ? ? 41 ILE A N 10 ATOM 21295 C CA . ILE A 1 41 ? -3.595 -0.776 -0.523 1.00 0.00 ? ? ? ? ? 41 ILE A CA 10 ATOM 21296 C C . ILE A 1 41 ? -4.060 -2.224 -0.697 1.00 0.00 ? ? ? ? ? 41 ILE A C 10 ATOM 21297 O O . ILE A 1 41 ? -4.612 -2.817 0.229 1.00 0.00 ? ? ? ? ? 41 ILE A O 10 ATOM 21298 C CB . ILE A 1 41 ? -2.179 -0.650 0.043 1.00 0.00 ? ? ? ? ? 41 ILE A CB 10 ATOM 21299 C CG1 . ILE A 1 41 ? -1.846 0.809 0.365 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 10 ATOM 21300 C CG2 . ILE A 1 41 ? -1.152 -1.276 -0.903 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 10 ATOM 21301 C CD1 . ILE A 1 41 ? -0.530 0.912 1.138 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 10 ATOM 21302 H H . ILE A 1 41 ? -4.346 -0.092 1.295 1.00 0.00 ? ? ? ? ? 41 ILE A H 10 ATOM 21303 H HA . ILE A 1 41 ? -3.596 -0.294 -1.501 1.00 0.00 ? ? ? ? ? 41 ILE A HA 10 ATOM 21304 H HB . ILE A 1 41 ? -2.135 -1.205 0.979 1.00 0.00 ? ? ? ? ? 41 ILE A HB 10 ATOM 21305 H HG12 . ILE A 1 41 ? -1.776 1.382 -0.559 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 10 ATOM 21306 H HG13 . ILE A 1 41 ? -2.653 1.248 0.952 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 10 ATOM 21307 H HG21 . ILE A 1 41 ? -1.652 -1.984 -1.564 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 10 ATOM 21308 H HG22 . ILE A 1 41 ? -0.682 -0.494 -1.498 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 10 ATOM 21309 H HG23 . ILE A 1 41 ? -0.392 -1.797 -0.321 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 10 ATOM 21310 H HD11 . ILE A 1 41 ? 0.203 0.235 0.700 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 10 ATOM 21311 H HD12 . ILE A 1 41 ? -0.157 1.935 1.085 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 10 ATOM 21312 H HD13 . ILE A 1 41 ? -0.698 0.641 2.181 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 10 ATOM 21313 N N . VAL A 1 42 ? -3.821 -2.750 -1.888 1.00 0.00 ? ? ? ? ? 42 VAL A N 10 ATOM 21314 C CA . VAL A 1 42 ? -4.209 -4.117 -2.195 1.00 0.00 ? ? ? ? ? 42 VAL A CA 10 ATOM 21315 C C . VAL A 1 42 ? -2.952 -4.963 -2.411 1.00 0.00 ? ? ? ? ? 42 VAL A C 10 ATOM 21316 O O . VAL A 1 42 ? -1.988 -4.504 -3.020 1.00 0.00 ? ? ? ? ? 42 VAL A O 10 ATOM 21317 C CB . VAL A 1 42 ? -5.155 -4.135 -3.396 1.00 0.00 ? ? ? ? ? 42 VAL A CB 10 ATOM 21318 C CG1 . VAL A 1 42 ? -5.985 -5.420 -3.421 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 10 ATOM 21319 C CG2 . VAL A 1 42 ? -6.058 -2.900 -3.402 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 10 ATOM 21320 H H . VAL A 1 42 ? -3.371 -2.261 -2.636 1.00 0.00 ? ? ? ? ? 42 VAL A H 10 ATOM 21321 H HA . VAL A 1 42 ? -4.750 -4.506 -1.333 1.00 0.00 ? ? ? ? ? 42 VAL A HA 10 ATOM 21322 H HB . VAL A 1 42 ? -4.549 -4.110 -4.302 1.00 0.00 ? ? ? ? ? 42 VAL A HB 10 ATOM 21323 H HG11 . VAL A 1 42 ? -5.535 -6.129 -4.117 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 10 ATOM 21324 H HG12 . VAL A 1 42 ? -6.009 -5.857 -2.423 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 10 ATOM 21325 H HG13 . VAL A 1 42 ? -7.001 -5.191 -3.742 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 10 ATOM 21326 H HG21 . VAL A 1 42 ? -6.896 -3.065 -4.079 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 10 ATOM 21327 H HG22 . VAL A 1 42 ? -6.435 -2.720 -2.395 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 10 ATOM 21328 H HG23 . VAL A 1 42 ? -5.487 -2.033 -3.736 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 10 ATOM 21329 N N . LEU A 1 43 ? -3.004 -6.183 -1.898 1.00 0.00 ? ? ? ? ? 43 LEU A N 10 ATOM 21330 C CA . LEU A 1 43 ? -1.883 -7.098 -2.028 1.00 0.00 ? ? ? ? ? 43 LEU A CA 10 ATOM 21331 C C . LEU A 1 43 ? -2.363 -8.400 -2.671 1.00 0.00 ? ? ? ? ? 43 LEU A C 10 ATOM 21332 O O . LEU A 1 43 ? -3.021 -9.212 -2.022 1.00 0.00 ? ? ? ? ? 43 LEU A O 10 ATOM 21333 C CB . LEU A 1 43 ? -1.196 -7.297 -0.675 1.00 0.00 ? ? ? ? ? 43 LEU A CB 10 ATOM 21334 C CG . LEU A 1 43 ? -0.777 -6.022 0.060 1.00 0.00 ? ? ? ? ? 43 LEU A CG 10 ATOM 21335 C CD1 . LEU A 1 43 ? -0.288 -6.340 1.474 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 10 ATOM 21336 C CD2 . LEU A 1 43 ? 0.264 -5.243 -0.745 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 10 ATOM 21337 H H . LEU A 1 43 ? -3.793 -6.549 -1.404 1.00 0.00 ? ? ? ? ? 43 LEU A H 10 ATOM 21338 H HA . LEU A 1 43 ? -1.156 -6.631 -2.692 1.00 0.00 ? ? ? ? ? 43 LEU A HA 10 ATOM 21339 H HB2 . LEU A 1 43 ? -1.868 -7.862 -0.028 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 10 ATOM 21340 H HB3 . LEU A 1 43 ? -0.309 -7.913 -0.828 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 10 ATOM 21341 H HG . LEU A 1 43 ? -1.653 -5.381 0.158 1.00 0.00 ? ? ? ? ? 43 LEU A HG 10 ATOM 21342 H HD11 . LEU A 1 43 ? 0.242 -5.477 1.877 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 10 ATOM 21343 H HD12 . LEU A 1 43 ? -1.143 -6.570 2.111 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 10 ATOM 21344 H HD13 . LEU A 1 43 ? 0.383 -7.198 1.443 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 10 ATOM 21345 H HD21 . LEU A 1 43 ? -0.212 -4.790 -1.615 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 10 ATOM 21346 H HD22 . LEU A 1 43 ? 0.696 -4.461 -0.120 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 10 ATOM 21347 H HD23 . LEU A 1 43 ? 1.052 -5.921 -1.074 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 10 ATOM 21348 N N . THR A 1 44 ? -2.016 -8.558 -3.940 1.00 0.00 ? ? ? ? ? 44 THR A N 10 ATOM 21349 C CA . THR A 1 44 ? -2.403 -9.748 -4.679 1.00 0.00 ? ? ? ? ? 44 THR A CA 10 ATOM 21350 C C . THR A 1 44 ? -1.331 -10.831 -4.547 1.00 0.00 ? ? ? ? ? 44 THR A C 10 ATOM 21351 O O . THR A 1 44 ? -0.323 -10.801 -5.252 1.00 0.00 ? ? ? ? ? 44 THR A O 10 ATOM 21352 C CB . THR A 1 44 ? -2.677 -9.337 -6.127 1.00 0.00 ? ? ? ? ? 44 THR A CB 10 ATOM 21353 O OG1 . THR A 1 44 ? -3.992 -8.789 -6.090 1.00 0.00 ? ? ? ? ? 44 THR A OG1 10 ATOM 21354 C CG2 . THR A 1 44 ? -2.800 -10.540 -7.064 1.00 0.00 ? ? ? ? ? 44 THR A CG2 10 ATOM 21355 H H . THR A 1 44 ? -1.481 -7.893 -4.461 1.00 0.00 ? ? ? ? ? 44 THR A H 10 ATOM 21356 H HA . THR A 1 44 ? -3.316 -10.146 -4.235 1.00 0.00 ? ? ? ? ? 44 THR A HA 10 ATOM 21357 H HB . THR A 1 44 ? -1.917 -8.641 -6.484 1.00 0.00 ? ? ? ? ? 44 THR A HB 10 ATOM 21358 H HG1 . THR A 1 44 ? -4.647 -9.492 -5.813 1.00 0.00 ? ? ? ? ? 44 THR A HG1 10 ATOM 21359 H HG21 . THR A 1 44 ? -3.823 -10.609 -7.435 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 10 ATOM 21360 H HG22 . THR A 1 44 ? -2.117 -10.418 -7.905 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 10 ATOM 21361 H HG23 . THR A 1 44 ? -2.548 -11.451 -6.521 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 10 ATOM 21362 N N . ASN A 1 45 ? -1.584 -11.762 -3.639 1.00 0.00 ? ? ? ? ? 45 ASN A N 10 ATOM 21363 C CA . ASN A 1 45 ? -0.652 -12.852 -3.406 1.00 0.00 ? ? ? ? ? 45 ASN A CA 10 ATOM 21364 C C . ASN A 1 45 ? -0.198 -13.425 -4.749 1.00 0.00 ? ? ? ? ? 45 ASN A C 10 ATOM 21365 O O . ASN A 1 45 ? -0.925 -14.190 -5.380 1.00 0.00 ? ? ? ? ? 45 ASN A O 10 ATOM 21366 C CB . ASN A 1 45 ? -1.313 -13.980 -2.610 1.00 0.00 ? ? ? ? ? 45 ASN A CB 10 ATOM 21367 C CG . ASN A 1 45 ? -0.292 -15.057 -2.235 1.00 0.00 ? ? ? ? ? 45 ASN A CG 10 ATOM 21368 O OD1 . ASN A 1 45 ? 0.316 -15.693 -3.080 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 10 ATOM 21369 N ND2 . ASN A 1 45 ? -0.140 -15.225 -0.925 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 10 ATOM 21370 H H . ASN A 1 45 ? -2.406 -11.779 -3.070 1.00 0.00 ? ? ? ? ? 45 ASN A H 10 ATOM 21371 H HA . ASN A 1 45 ? 0.169 -12.411 -2.841 1.00 0.00 ? ? ? ? ? 45 ASN A HA 10 ATOM 21372 H HB2 . ASN A 1 45 ? -1.768 -13.574 -1.706 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 10 ATOM 21373 H HB3 . ASN A 1 45 ? -2.115 -14.424 -3.199 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 10 ATOM 21374 H HD21 . ASN A 1 45 ? -0.671 -14.669 -0.284 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 10 ATOM 21375 H HD22 . ASN A 1 45 ? 0.505 -15.906 -0.579 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 10 ATOM 21376 N N . VAL A 1 46 ? 1.004 -13.033 -5.148 1.00 0.00 ? ? ? ? ? 46 VAL A N 10 ATOM 21377 C CA . VAL A 1 46 ? 1.564 -13.498 -6.405 1.00 0.00 ? ? ? ? ? 46 VAL A CA 10 ATOM 21378 C C . VAL A 1 46 ? 2.614 -14.574 -6.123 1.00 0.00 ? ? ? ? ? 46 VAL A C 10 ATOM 21379 O O . VAL A 1 46 ? 3.803 -14.364 -6.358 1.00 0.00 ? ? ? ? ? 46 VAL A O 10 ATOM 21380 C CB . VAL A 1 46 ? 2.120 -12.314 -7.200 1.00 0.00 ? ? ? ? ? 46 VAL A CB 10 ATOM 21381 C CG1 . VAL A 1 46 ? 3.361 -12.723 -7.996 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 10 ATOM 21382 C CG2 . VAL A 1 46 ? 1.050 -11.721 -8.118 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 10 ATOM 21383 H H . VAL A 1 46 ? 1.589 -12.410 -4.629 1.00 0.00 ? ? ? ? ? 46 VAL A H 10 ATOM 21384 H HA . VAL A 1 46 ? 0.753 -13.941 -6.983 1.00 0.00 ? ? ? ? ? 46 VAL A HA 10 ATOM 21385 H HB . VAL A 1 46 ? 2.417 -11.543 -6.489 1.00 0.00 ? ? ? ? ? 46 VAL A HB 10 ATOM 21386 H HG11 . VAL A 1 46 ? 4.249 -12.588 -7.378 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 10 ATOM 21387 H HG12 . VAL A 1 46 ? 3.277 -13.770 -8.287 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 10 ATOM 21388 H HG13 . VAL A 1 46 ? 3.441 -12.102 -8.888 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 10 ATOM 21389 H HG21 . VAL A 1 46 ? 1.429 -10.805 -8.572 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 10 ATOM 21390 H HG22 . VAL A 1 46 ? 0.804 -12.439 -8.901 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 10 ATOM 21391 H HG23 . VAL A 1 46 ? 0.156 -11.496 -7.537 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 10 ATOM 21392 N N . THR A 1 47 ? 2.137 -15.705 -5.624 1.00 0.00 ? ? ? ? ? 47 THR A N 10 ATOM 21393 C CA . THR A 1 47 ? 3.020 -16.815 -5.307 1.00 0.00 ? ? ? ? ? 47 THR A CA 10 ATOM 21394 C C . THR A 1 47 ? 2.237 -18.129 -5.284 1.00 0.00 ? ? ? ? ? 47 THR A C 10 ATOM 21395 O O . THR A 1 47 ? 1.014 -18.130 -5.419 1.00 0.00 ? ? ? ? ? 47 THR A O 10 ATOM 21396 C CB . THR A 1 47 ? 3.719 -16.501 -3.983 1.00 0.00 ? ? ? ? ? 47 THR A CB 10 ATOM 21397 O OG1 . THR A 1 47 ? 2.655 -16.140 -3.106 1.00 0.00 ? ? ? ? ? 47 THR A OG1 10 ATOM 21398 C CG2 . THR A 1 47 ? 4.581 -15.239 -4.062 1.00 0.00 ? ? ? ? ? 47 THR A CG2 10 ATOM 21399 H H . THR A 1 47 ? 1.169 -15.869 -5.436 1.00 0.00 ? ? ? ? ? 47 THR A H 10 ATOM 21400 H HA . THR A 1 47 ? 3.763 -16.900 -6.100 1.00 0.00 ? ? ? ? ? 47 THR A HA 10 ATOM 21401 H HB . THR A 1 47 ? 4.306 -17.353 -3.641 1.00 0.00 ? ? ? ? ? 47 THR A HB 10 ATOM 21402 H HG1 . THR A 1 47 ? 2.221 -15.297 -3.423 1.00 0.00 ? ? ? ? ? 47 THR A HG1 10 ATOM 21403 H HG21 . THR A 1 47 ? 5.238 -15.301 -4.930 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 10 ATOM 21404 H HG22 . THR A 1 47 ? 3.938 -14.364 -4.154 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 10 ATOM 21405 H HG23 . THR A 1 47 ? 5.183 -15.153 -3.157 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 10 ATOM 21406 N N . LYS A 1 48 ? 2.974 -19.217 -5.111 1.00 0.00 ? ? ? ? ? 48 LYS A N 10 ATOM 21407 C CA . LYS A 1 48 ? 2.363 -20.535 -5.069 1.00 0.00 ? ? ? ? ? 48 LYS A CA 10 ATOM 21408 C C . LYS A 1 48 ? 2.333 -21.031 -3.622 1.00 0.00 ? ? ? ? ? 48 LYS A C 10 ATOM 21409 O O . LYS A 1 48 ? 2.223 -22.231 -3.375 1.00 0.00 ? ? ? ? ? 48 LYS A O 10 ATOM 21410 C CB . LYS A 1 48 ? 3.077 -21.487 -6.030 1.00 0.00 ? ? ? ? ? 48 LYS A CB 10 ATOM 21411 C CG . LYS A 1 48 ? 2.113 -22.014 -7.096 1.00 0.00 ? ? ? ? ? 48 LYS A CG 10 ATOM 21412 C CD . LYS A 1 48 ? 1.321 -23.214 -6.573 1.00 0.00 ? ? ? ? ? 48 LYS A CD 10 ATOM 21413 C CE . LYS A 1 48 ? 0.108 -23.498 -7.460 1.00 0.00 ? ? ? ? ? 48 LYS A CE 10 ATOM 21414 N NZ . LYS A 1 48 ? -1.132 -23.517 -6.652 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 10 ATOM 21415 H H . LYS A 1 48 ? 3.968 -19.207 -5.002 1.00 0.00 ? ? ? ? ? 48 LYS A H 10 ATOM 21416 H HA . LYS A 1 48 ? 1.337 -20.431 -5.420 1.00 0.00 ? ? ? ? ? 48 LYS A HA 10 ATOM 21417 H HB2 . LYS A 1 48 ? 3.908 -20.970 -6.510 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 10 ATOM 21418 H HB3 . LYS A 1 48 ? 3.501 -22.322 -5.473 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 10 ATOM 21419 H HG2 . LYS A 1 48 ? 1.427 -21.222 -7.394 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 10 ATOM 21420 H HG3 . LYS A 1 48 ? 2.672 -22.303 -7.986 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 10 ATOM 21421 H HD2 . LYS A 1 48 ? 1.965 -24.093 -6.538 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 10 ATOM 21422 H HD3 . LYS A 1 48 ? 0.992 -23.020 -5.552 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 10 ATOM 21423 H HE2 . LYS A 1 48 ? 0.031 -22.738 -8.237 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 10 ATOM 21424 H HE3 . LYS A 1 48 ? 0.235 -24.457 -7.964 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 10 ATOM 21425 H HZ1 . LYS A 1 48 ? -1.179 -22.689 -6.094 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 10 ATOM 21426 H HZ2 . LYS A 1 48 ? -1.926 -23.554 -7.260 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 10 ATOM 21427 H HZ3 . LYS A 1 48 ? -1.130 -24.320 -6.057 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 10 ATOM 21428 N N . ASN A 1 49 ? 2.433 -20.083 -2.702 1.00 0.00 ? ? ? ? ? 49 ASN A N 10 ATOM 21429 C CA . ASN A 1 49 ? 2.418 -20.408 -1.286 1.00 0.00 ? ? ? ? ? 49 ASN A CA 10 ATOM 21430 C C . ASN A 1 49 ? 2.134 -19.140 -0.478 1.00 0.00 ? ? ? ? ? 49 ASN A C 10 ATOM 21431 O O . ASN A 1 49 ? 2.397 -18.032 -0.943 1.00 0.00 ? ? ? ? ? 49 ASN A O 10 ATOM 21432 C CB . ASN A 1 49 ? 3.770 -20.963 -0.834 1.00 0.00 ? ? ? ? ? 49 ASN A CB 10 ATOM 21433 C CG . ASN A 1 49 ? 4.290 -22.011 -1.821 1.00 0.00 ? ? ? ? ? 49 ASN A CG 10 ATOM 21434 O OD1 . ASN A 1 49 ? 3.970 -23.185 -1.746 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 10 ATOM 21435 N ND2 . ASN A 1 49 ? 5.109 -21.521 -2.748 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 10 ATOM 21436 H H . ASN A 1 49 ? 2.522 -19.109 -2.911 1.00 0.00 ? ? ? ? ? 49 ASN A H 10 ATOM 21437 H HA . ASN A 1 49 ? 1.636 -21.159 -1.173 1.00 0.00 ? ? ? ? ? 49 ASN A HA 10 ATOM 21438 H HB2 . ASN A 1 49 ? 4.491 -20.150 -0.748 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 10 ATOM 21439 H HB3 . ASN A 1 49 ? 3.672 -21.409 0.156 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 10 ATOM 21440 H HD21 . ASN A 1 49 ? 5.332 -20.546 -2.754 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 10 ATOM 21441 H HD22 . ASN A 1 49 ? 5.502 -22.127 -3.439 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 10 ATOM 21442 N N . ILE A 1 50 ? 1.599 -19.346 0.717 1.00 0.00 ? ? ? ? ? 50 ILE A N 10 ATOM 21443 C CA . ILE A 1 50 ? 1.276 -18.233 1.593 1.00 0.00 ? ? ? ? ? 50 ILE A CA 10 ATOM 21444 C C . ILE A 1 50 ? 2.422 -17.219 1.566 1.00 0.00 ? ? ? ? ? 50 ILE A C 10 ATOM 21445 O O . ILE A 1 50 ? 3.584 -17.593 1.414 1.00 0.00 ? ? ? ? ? 50 ILE A O 10 ATOM 21446 C CB . ILE A 1 50 ? 0.936 -18.738 2.997 1.00 0.00 ? ? ? ? ? 50 ILE A CB 10 ATOM 21447 C CG1 . ILE A 1 50 ? -0.269 -19.680 2.963 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 10 ATOM 21448 C CG2 . ILE A 1 50 ? 0.725 -17.571 3.963 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 10 ATOM 21449 C CD1 . ILE A 1 50 ? -0.763 -19.990 4.378 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 10 ATOM 21450 H H . ILE A 1 50 ? 1.388 -20.250 1.087 1.00 0.00 ? ? ? ? ? 50 ILE A H 10 ATOM 21451 H HA . ILE A 1 50 ? 0.381 -17.754 1.197 1.00 0.00 ? ? ? ? ? 50 ILE A HA 10 ATOM 21452 H HB . ILE A 1 50 ? 1.784 -19.313 3.368 1.00 0.00 ? ? ? ? ? 50 ILE A HB 10 ATOM 21453 H HG12 . ILE A 1 50 ? -1.074 -19.225 2.385 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 10 ATOM 21454 H HG13 . ILE A 1 50 ? 0.002 -20.606 2.458 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 10 ATOM 21455 H HG21 . ILE A 1 50 ? -0.142 -16.990 3.647 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 10 ATOM 21456 H HG22 . ILE A 1 50 ? 0.556 -17.957 4.968 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 10 ATOM 21457 H HG23 . ILE A 1 50 ? 1.609 -16.934 3.962 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 10 ATOM 21458 H HD11 . ILE A 1 50 ? 0.074 -20.330 4.988 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 10 ATOM 21459 H HD12 . ILE A 1 50 ? -1.191 -19.090 4.819 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 10 ATOM 21460 H HD13 . ILE A 1 50 ? -1.522 -20.770 4.335 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 10 ATOM 21461 N N . VAL A 1 51 ? 2.054 -15.955 1.715 1.00 0.00 ? ? ? ? ? 51 VAL A N 10 ATOM 21462 C CA . VAL A 1 51 ? 3.036 -14.884 1.709 1.00 0.00 ? ? ? ? ? 51 VAL A CA 10 ATOM 21463 C C . VAL A 1 51 ? 2.747 -13.926 2.866 1.00 0.00 ? ? ? ? ? 51 VAL A C 10 ATOM 21464 O O . VAL A 1 51 ? 1.665 -13.346 2.941 1.00 0.00 ? ? ? ? ? 51 VAL A O 10 ATOM 21465 C CB . VAL A 1 51 ? 3.044 -14.189 0.346 1.00 0.00 ? ? ? ? ? 51 VAL A CB 10 ATOM 21466 C CG1 . VAL A 1 51 ? 4.061 -13.046 0.319 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 10 ATOM 21467 C CG2 . VAL A 1 51 ? 3.314 -15.190 -0.779 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 10 ATOM 21468 H H . VAL A 1 51 ? 1.107 -15.659 1.838 1.00 0.00 ? ? ? ? ? 51 VAL A H 10 ATOM 21469 H HA . VAL A 1 51 ? 4.016 -15.335 1.863 1.00 0.00 ? ? ? ? ? 51 VAL A HA 10 ATOM 21470 H HB . VAL A 1 51 ? 2.055 -13.760 0.182 1.00 0.00 ? ? ? ? ? 51 VAL A HB 10 ATOM 21471 H HG11 . VAL A 1 51 ? 3.538 -12.096 0.213 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 10 ATOM 21472 H HG12 . VAL A 1 51 ? 4.631 -13.045 1.248 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 10 ATOM 21473 H HG13 . VAL A 1 51 ? 4.739 -13.183 -0.523 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 10 ATOM 21474 H HG21 . VAL A 1 51 ? 2.406 -15.754 -0.989 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 10 ATOM 21475 H HG22 . VAL A 1 51 ? 3.625 -14.654 -1.676 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 10 ATOM 21476 H HG23 . VAL A 1 51 ? 4.105 -15.875 -0.473 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 10 ATOM 21477 N N . ALA A 1 52 ? 3.733 -13.791 3.741 1.00 0.00 ? ? ? ? ? 52 ALA A N 10 ATOM 21478 C CA . ALA A 1 52 ? 3.598 -12.914 4.891 1.00 0.00 ? ? ? ? ? 52 ALA A CA 10 ATOM 21479 C C . ALA A 1 52 ? 4.047 -11.502 4.506 1.00 0.00 ? ? ? ? ? 52 ALA A C 10 ATOM 21480 O O . ALA A 1 52 ? 5.177 -11.306 4.062 1.00 0.00 ? ? ? ? ? 52 ALA A O 10 ATOM 21481 C CB . ALA A 1 52 ? 4.401 -13.481 6.063 1.00 0.00 ? ? ? ? ? 52 ALA A CB 10 ATOM 21482 H H . ALA A 1 52 ? 4.610 -14.267 3.673 1.00 0.00 ? ? ? ? ? 52 ALA A H 10 ATOM 21483 H HA . ALA A 1 52 ? 2.544 -12.888 5.167 1.00 0.00 ? ? ? ? ? 52 ALA A HA 10 ATOM 21484 H HB1 . ALA A 1 52 ? 4.453 -12.740 6.861 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 10 ATOM 21485 H HB2 . ALA A 1 52 ? 3.913 -14.382 6.436 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 10 ATOM 21486 H HB3 . ALA A 1 52 ? 5.409 -13.727 5.728 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 10 ATOM 21487 N N . PHE A 1 53 ? 3.139 -10.556 4.692 1.00 0.00 ? ? ? ? ? 53 PHE A N 10 ATOM 21488 C CA . PHE A 1 53 ? 3.427 -9.169 4.370 1.00 0.00 ? ? ? ? ? 53 PHE A CA 10 ATOM 21489 C C . PHE A 1 53 ? 3.374 -8.292 5.623 1.00 0.00 ? ? ? ? ? 53 PHE A C 10 ATOM 21490 O O . PHE A 1 53 ? 2.844 -8.707 6.653 1.00 0.00 ? ? ? ? ? 53 PHE A O 10 ATOM 21491 C CB . PHE A 1 53 ? 2.348 -8.703 3.390 1.00 0.00 ? ? ? ? ? 53 PHE A CB 10 ATOM 21492 C CG . PHE A 1 53 ? 0.954 -8.588 4.009 1.00 0.00 ? ? ? ? ? 53 PHE A CG 10 ATOM 21493 C CD1 . PHE A 1 53 ? 0.534 -7.402 4.524 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 10 ATOM 21494 C CD2 . PHE A 1 53 ? 0.134 -9.673 4.044 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 10 ATOM 21495 C CE1 . PHE A 1 53 ? -0.760 -7.295 5.098 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 10 ATOM 21496 C CE2 . PHE A 1 53 ? -1.160 -9.567 4.618 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 10 ATOM 21497 C CZ . PHE A 1 53 ? -1.580 -8.380 5.133 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 10 ATOM 21498 H H . PHE A 1 53 ? 2.222 -10.724 5.054 1.00 0.00 ? ? ? ? ? 53 PHE A H 10 ATOM 21499 H HA . PHE A 1 53 ? 4.432 -9.136 3.949 1.00 0.00 ? ? ? ? ? 53 PHE A HA 10 ATOM 21500 H HB2 . PHE A 1 53 ? 2.635 -7.734 2.983 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 10 ATOM 21501 H HB3 . PHE A 1 53 ? 2.307 -9.400 2.553 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 10 ATOM 21502 H HD1 . PHE A 1 53 ? 1.191 -6.532 4.495 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 10 ATOM 21503 H HD2 . PHE A 1 53 ? 0.471 -10.624 3.631 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 10 ATOM 21504 H HE1 . PHE A 1 53 ? -1.097 -6.344 5.510 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 10 ATOM 21505 H HE2 . PHE A 1 53 ? -1.817 -10.436 4.647 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 10 ATOM 21506 H HZ . PHE A 1 53 ? -2.574 -8.298 5.574 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 10 ATOM 21507 N N . LYS A 1 54 ? 3.930 -7.096 5.494 1.00 0.00 ? ? ? ? ? 54 LYS A N 10 ATOM 21508 C CA . LYS A 1 54 ? 3.952 -6.158 6.603 1.00 0.00 ? ? ? ? ? 54 LYS A CA 10 ATOM 21509 C C . LYS A 1 54 ? 3.977 -4.729 6.056 1.00 0.00 ? ? ? ? ? 54 LYS A C 10 ATOM 21510 O O . LYS A 1 54 ? 4.553 -4.475 5.000 1.00 0.00 ? ? ? ? ? 54 LYS A O 10 ATOM 21511 C CB . LYS A 1 54 ? 5.112 -6.474 7.549 1.00 0.00 ? ? ? ? ? 54 LYS A CB 10 ATOM 21512 C CG . LYS A 1 54 ? 4.839 -7.753 8.344 1.00 0.00 ? ? ? ? ? 54 LYS A CG 10 ATOM 21513 C CD . LYS A 1 54 ? 5.898 -7.962 9.428 1.00 0.00 ? ? ? ? ? 54 LYS A CD 10 ATOM 21514 C CE . LYS A 1 54 ? 5.260 -8.451 10.730 1.00 0.00 ? ? ? ? ? 54 LYS A CE 10 ATOM 21515 N NZ . LYS A 1 54 ? 6.114 -8.103 11.888 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 10 ATOM 21516 H H . LYS A 1 54 ? 4.359 -6.767 4.653 1.00 0.00 ? ? ? ? ? 54 LYS A H 10 ATOM 21517 H HA . LYS A 1 54 ? 3.030 -6.297 7.167 1.00 0.00 ? ? ? ? ? 54 LYS A HA 10 ATOM 21518 H HB2 . LYS A 1 54 ? 6.033 -6.588 6.977 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 10 ATOM 21519 H HB3 . LYS A 1 54 ? 5.264 -5.641 8.235 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 10 ATOM 21520 H HG2 . LYS A 1 54 ? 3.851 -7.697 8.801 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 10 ATOM 21521 H HG3 . LYS A 1 54 ? 4.829 -8.609 7.670 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 10 ATOM 21522 H HD2 . LYS A 1 54 ? 6.636 -8.687 9.086 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 10 ATOM 21523 H HD3 . LYS A 1 54 ? 6.428 -7.027 9.608 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 10 ATOM 21524 H HE2 . LYS A 1 54 ? 4.274 -8.002 10.850 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 10 ATOM 21525 H HE3 . LYS A 1 54 ? 5.116 -9.530 10.689 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 10 ATOM 21526 H HZ1 . LYS A 1 54 ? 7.065 -8.029 11.590 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 10 ATOM 21527 H HZ2 . LYS A 1 54 ? 5.815 -7.228 12.271 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 10 ATOM 21528 H HZ3 . LYS A 1 54 ? 6.036 -8.816 12.585 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 10 ATOM 21529 N N . VAL A 1 55 ? 3.343 -3.834 6.800 1.00 0.00 ? ? ? ? ? 55 VAL A N 10 ATOM 21530 C CA . VAL A 1 55 ? 3.285 -2.438 6.403 1.00 0.00 ? ? ? ? ? 55 VAL A CA 10 ATOM 21531 C C . VAL A 1 55 ? 4.057 -1.591 7.417 1.00 0.00 ? ? ? ? ? 55 VAL A C 10 ATOM 21532 O O . VAL A 1 55 ? 3.745 -1.604 8.607 1.00 0.00 ? ? ? ? ? 55 VAL A O 10 ATOM 21533 C CB . VAL A 1 55 ? 1.828 -1.999 6.244 1.00 0.00 ? ? ? ? ? 55 VAL A CB 10 ATOM 21534 C CG1 . VAL A 1 55 ? 1.736 -0.502 5.942 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 10 ATOM 21535 C CG2 . VAL A 1 55 ? 1.123 -2.821 5.163 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 10 ATOM 21536 H H . VAL A 1 55 ? 2.876 -4.049 7.658 1.00 0.00 ? ? ? ? ? 55 VAL A H 10 ATOM 21537 H HA . VAL A 1 55 ? 3.771 -2.352 5.431 1.00 0.00 ? ? ? ? ? 55 VAL A HA 10 ATOM 21538 H HB . VAL A 1 55 ? 1.318 -2.183 7.189 1.00 0.00 ? ? ? ? ? 55 VAL A HB 10 ATOM 21539 H HG11 . VAL A 1 55 ? 2.239 0.059 6.730 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 10 ATOM 21540 H HG12 . VAL A 1 55 ? 2.215 -0.294 4.985 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 10 ATOM 21541 H HG13 . VAL A 1 55 ? 0.688 -0.204 5.897 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 10 ATOM 21542 H HG21 . VAL A 1 55 ? 0.449 -3.537 5.632 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 10 ATOM 21543 H HG22 . VAL A 1 55 ? 0.552 -2.155 4.515 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 10 ATOM 21544 H HG23 . VAL A 1 55 ? 1.866 -3.355 4.570 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 10 ATOM 21545 N N . ARG A 1 56 ? 5.049 -0.875 6.909 1.00 0.00 ? ? ? ? ? 56 ARG A N 10 ATOM 21546 C CA . ARG A 1 56 ? 5.867 -0.024 7.756 1.00 0.00 ? ? ? ? ? 56 ARG A CA 10 ATOM 21547 C C . ARG A 1 56 ? 5.827 1.421 7.253 1.00 0.00 ? ? ? ? ? 56 ARG A C 10 ATOM 21548 O O . ARG A 1 56 ? 5.259 1.699 6.198 1.00 0.00 ? ? ? ? ? 56 ARG A O 10 ATOM 21549 C CB . ARG A 1 56 ? 7.319 -0.507 7.783 1.00 0.00 ? ? ? ? ? 56 ARG A CB 10 ATOM 21550 C CG . ARG A 1 56 ? 7.544 -1.500 8.926 1.00 0.00 ? ? ? ? ? 56 ARG A CG 10 ATOM 21551 C CD . ARG A 1 56 ? 8.421 -2.668 8.471 1.00 0.00 ? ? ? ? ? 56 ARG A CD 10 ATOM 21552 N NE . ARG A 1 56 ? 9.748 -2.589 9.123 1.00 0.00 ? ? ? ? ? 56 ARG A NE 10 ATOM 21553 C CZ . ARG A 1 56 ? 9.967 -2.859 10.417 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 10 ATOM 21554 N NH1 . ARG A 1 56 ? 8.948 -3.228 11.206 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 10 ATOM 21555 N NH2 . ARG A 1 56 ? 11.204 -2.761 10.922 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 10 ATOM 21556 H H . ARG A 1 56 ? 5.295 -0.869 5.940 1.00 0.00 ? ? ? ? ? 56 ARG A H 10 ATOM 21557 H HA . ARG A 1 56 ? 5.422 -0.106 8.747 1.00 0.00 ? ? ? ? ? 56 ARG A HA 10 ATOM 21558 H HB2 . ARG A 1 56 ? 7.567 -0.978 6.833 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 10 ATOM 21559 H HB3 . ARG A 1 56 ? 7.987 0.346 7.901 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 10 ATOM 21560 H HG2 . ARG A 1 56 ? 8.017 -0.991 9.766 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 10 ATOM 21561 H HG3 . ARG A 1 56 ? 6.585 -1.877 9.279 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 10 ATOM 21562 H HD2 . ARG A 1 56 ? 7.940 -3.613 8.721 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 10 ATOM 21563 H HD3 . ARG A 1 56 ? 8.537 -2.646 7.387 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 10 ATOM 21564 H HE . ARG A 1 56 ? 10.530 -2.316 8.562 1.00 0.00 ? ? ? ? ? 56 ARG A HE 10 ATOM 21565 H HH11 . ARG A 1 56 ? 8.025 -3.302 10.828 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 10 ATOM 21566 H HH12 . ARG A 1 56 ? 9.111 -3.430 12.171 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 10 ATOM 21567 H HH21 . ARG A 1 56 ? 11.964 -2.485 10.333 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 10 ATOM 21568 H HH22 . ARG A 1 56 ? 11.367 -2.962 11.888 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 10 ATOM 21569 N N . THR A 1 57 ? 6.438 2.302 8.032 1.00 0.00 ? ? ? ? ? 57 THR A N 10 ATOM 21570 C CA . THR A 1 57 ? 6.479 3.711 7.679 1.00 0.00 ? ? ? ? ? 57 THR A CA 10 ATOM 21571 C C . THR A 1 57 ? 7.397 4.474 8.636 1.00 0.00 ? ? ? ? ? 57 THR A C 10 ATOM 21572 O O . THR A 1 57 ? 7.704 3.990 9.725 1.00 0.00 ? ? ? ? ? 57 THR A O 10 ATOM 21573 C CB . THR A 1 57 ? 5.043 4.237 7.665 1.00 0.00 ? ? ? ? ? 57 THR A CB 10 ATOM 21574 O OG1 . THR A 1 57 ? 5.186 5.643 7.851 1.00 0.00 ? ? ? ? ? 57 THR A OG1 10 ATOM 21575 C CG2 . THR A 1 57 ? 4.240 3.780 8.885 1.00 0.00 ? ? ? ? ? 57 THR A CG2 10 ATOM 21576 H H . THR A 1 57 ? 6.898 2.067 8.888 1.00 0.00 ? ? ? ? ? 57 THR A H 10 ATOM 21577 H HA . THR A 1 57 ? 6.910 3.803 6.682 1.00 0.00 ? ? ? ? ? 57 THR A HA 10 ATOM 21578 H HB . THR A 1 57 ? 4.537 3.962 6.740 1.00 0.00 ? ? ? ? ? 57 THR A HB 10 ATOM 21579 H HG1 . THR A 1 57 ? 5.189 6.106 6.965 1.00 0.00 ? ? ? ? ? 57 THR A HG1 10 ATOM 21580 H HG21 . THR A 1 57 ? 4.703 4.169 9.791 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 10 ATOM 21581 H HG22 . THR A 1 57 ? 3.219 4.154 8.809 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 10 ATOM 21582 H HG23 . THR A 1 57 ? 4.226 2.691 8.923 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 10 ATOM 21583 N N . THR A 1 58 ? 7.809 5.653 8.196 1.00 0.00 ? ? ? ? ? 58 THR A N 10 ATOM 21584 C CA . THR A 1 58 ? 8.686 6.488 9.000 1.00 0.00 ? ? ? ? ? 58 THR A CA 10 ATOM 21585 C C . THR A 1 58 ? 7.889 7.196 10.098 1.00 0.00 ? ? ? ? ? 58 THR A C 10 ATOM 21586 O O . THR A 1 58 ? 8.445 7.975 10.869 1.00 0.00 ? ? ? ? ? 58 THR A O 10 ATOM 21587 C CB . THR A 1 58 ? 9.415 7.451 8.061 1.00 0.00 ? ? ? ? ? 58 THR A CB 10 ATOM 21588 O OG1 . THR A 1 58 ? 8.405 8.371 7.656 1.00 0.00 ? ? ? ? ? 58 THR A OG1 10 ATOM 21589 C CG2 . THR A 1 58 ? 9.851 6.779 6.757 1.00 0.00 ? ? ? ? ? 58 THR A CG2 10 ATOM 21590 H H . THR A 1 58 ? 7.555 6.039 7.309 1.00 0.00 ? ? ? ? ? 58 THR A H 10 ATOM 21591 H HA . THR A 1 58 ? 9.412 5.844 9.497 1.00 0.00 ? ? ? ? ? 58 THR A HA 10 ATOM 21592 H HB . THR A 1 58 ? 10.263 7.916 8.563 1.00 0.00 ? ? ? ? ? 58 THR A HB 10 ATOM 21593 H HG1 . THR A 1 58 ? 8.331 9.112 8.323 1.00 0.00 ? ? ? ? ? 58 THR A HG1 10 ATOM 21594 H HG21 . THR A 1 58 ? 10.895 7.019 6.557 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 10 ATOM 21595 H HG22 . THR A 1 58 ? 9.738 5.699 6.849 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 10 ATOM 21596 H HG23 . THR A 1 58 ? 9.231 7.141 5.937 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 10 ATOM 21597 N N . ALA A 1 59 ? 6.598 6.899 10.132 1.00 0.00 ? ? ? ? ? 59 ALA A N 10 ATOM 21598 C CA . ALA A 1 59 ? 5.719 7.498 11.122 1.00 0.00 ? ? ? ? ? 59 ALA A CA 10 ATOM 21599 C C . ALA A 1 59 ? 4.524 6.572 11.362 1.00 0.00 ? ? ? ? ? 59 ALA A C 10 ATOM 21600 O O . ALA A 1 59 ? 3.417 6.849 10.902 1.00 0.00 ? ? ? ? ? 59 ALA A O 10 ATOM 21601 C CB . ALA A 1 59 ? 5.293 8.890 10.651 1.00 0.00 ? ? ? ? ? 59 ALA A CB 10 ATOM 21602 H H . ALA A 1 59 ? 6.153 6.264 9.501 1.00 0.00 ? ? ? ? ? 59 ALA A H 10 ATOM 21603 H HA . ALA A 1 59 ? 6.282 7.597 12.049 1.00 0.00 ? ? ? ? ? 59 ALA A HA 10 ATOM 21604 H HB1 . ALA A 1 59 ? 5.851 9.646 11.203 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 10 ATOM 21605 H HB2 . ALA A 1 59 ? 5.498 8.992 9.586 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 10 ATOM 21606 H HB3 . ALA A 1 59 ? 4.226 9.023 10.830 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 10 ATOM 21607 N N . PRO A 1 60 ? 4.795 5.464 12.102 1.00 0.00 ? ? ? ? ? 60 PRO A N 10 ATOM 21608 C CA . PRO A 1 60 ? 3.755 4.496 12.409 1.00 0.00 ? ? ? ? ? 60 PRO A CA 10 ATOM 21609 C C . PRO A 1 60 ? 2.812 5.029 13.490 1.00 0.00 ? ? ? ? ? 60 PRO A C 10 ATOM 21610 O O . PRO A 1 60 ? 1.824 4.381 13.831 1.00 0.00 ? ? ? ? ? 60 PRO A O 10 ATOM 21611 C CB . PRO A 1 60 ? 4.499 3.242 12.836 1.00 0.00 ? ? ? ? ? 60 PRO A CB 10 ATOM 21612 C CG . PRO A 1 60 ? 5.905 3.693 13.198 1.00 0.00 ? ? ? ? ? 60 PRO A CG 10 ATOM 21613 C CD . PRO A 1 60 ? 6.093 5.103 12.663 1.00 0.00 ? ? ? ? ? 60 PRO A CD 10 ATOM 21614 H HA . PRO A 1 60 ? 3.184 4.333 11.604 1.00 0.00 ? ? ? ? ? 60 PRO A HA 10 ATOM 21615 H HB2 . PRO A 1 60 ? 4.010 2.768 13.687 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 10 ATOM 21616 H HB3 . PRO A 1 60 ? 4.520 2.507 12.031 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 10 ATOM 21617 H HG2 . PRO A 1 60 ? 6.045 3.672 14.279 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 10 ATOM 21618 H HG3 . PRO A 1 60 ? 6.645 3.019 12.767 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 10 ATOM 21619 H HD2 . PRO A 1 60 ? 6.387 5.792 13.456 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 10 ATOM 21620 H HD3 . PRO A 1 60 ? 6.876 5.138 11.906 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 10 ATOM 21621 N N . GLU A 1 61 ? 3.151 6.205 13.998 1.00 0.00 ? ? ? ? ? 61 GLU A N 10 ATOM 21622 C CA . GLU A 1 61 ? 2.346 6.832 15.033 1.00 0.00 ? ? ? ? ? 61 GLU A CA 10 ATOM 21623 C C . GLU A 1 61 ? 1.540 7.993 14.447 1.00 0.00 ? ? ? ? ? 61 GLU A C 10 ATOM 21624 O O . GLU A 1 61 ? 1.082 8.868 15.181 1.00 0.00 ? ? ? ? ? 61 GLU A O 10 ATOM 21625 C CB . GLU A 1 61 ? 3.221 7.304 16.196 1.00 0.00 ? ? ? ? ? 61 GLU A CB 10 ATOM 21626 C CG . GLU A 1 61 ? 4.227 8.360 15.733 1.00 0.00 ? ? ? ? ? 61 GLU A CG 10 ATOM 21627 C CD . GLU A 1 61 ? 5.075 8.860 16.904 1.00 0.00 ? ? ? ? ? 61 GLU A CD 10 ATOM 21628 O OE1 . GLU A 1 61 ? 4.847 10.018 17.316 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 10 ATOM 21629 O OE2 . GLU A 1 61 ? 5.932 8.074 17.360 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 10 ATOM 21630 H H . GLU A 1 61 ? 3.956 6.726 13.714 1.00 0.00 ? ? ? ? ? 61 GLU A H 10 ATOM 21631 H HA . GLU A 1 61 ? 1.671 6.054 15.387 1.00 0.00 ? ? ? ? ? 61 GLU A HA 10 ATOM 21632 H HB2 . GLU A 1 61 ? 2.592 7.717 16.984 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 10 ATOM 21633 H HB3 . GLU A 1 61 ? 3.752 6.454 16.624 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 10 ATOM 21634 H HG2 . GLU A 1 61 ? 4.874 7.938 14.964 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 10 ATOM 21635 H HG3 . GLU A 1 61 ? 3.697 9.198 15.279 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 10 ATOM 21636 N N . LYS A 1 62 ? 1.389 7.963 13.131 1.00 0.00 ? ? ? ? ? 62 LYS A N 10 ATOM 21637 C CA . LYS A 1 62 ? 0.645 9.002 12.439 1.00 0.00 ? ? ? ? ? 62 LYS A CA 10 ATOM 21638 C C . LYS A 1 62 ? -0.349 8.354 11.473 1.00 0.00 ? ? ? ? ? 62 LYS A C 10 ATOM 21639 O O . LYS A 1 62 ? -1.510 8.756 11.409 1.00 0.00 ? ? ? ? ? 62 LYS A O 10 ATOM 21640 C CB . LYS A 1 62 ? 1.602 9.988 11.767 1.00 0.00 ? ? ? ? ? 62 LYS A CB 10 ATOM 21641 C CG . LYS A 1 62 ? 2.359 10.815 12.808 1.00 0.00 ? ? ? ? ? 62 LYS A CG 10 ATOM 21642 C CD . LYS A 1 62 ? 3.593 11.477 12.192 1.00 0.00 ? ? ? ? ? 62 LYS A CD 10 ATOM 21643 C CE . LYS A 1 62 ? 3.207 12.345 10.992 1.00 0.00 ? ? ? ? ? 62 LYS A CE 10 ATOM 21644 N NZ . LYS A 1 62 ? 3.861 11.847 9.761 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 10 ATOM 21645 H H . LYS A 1 62 ? 1.764 7.248 12.542 1.00 0.00 ? ? ? ? ? 62 LYS A H 10 ATOM 21646 H HA . LYS A 1 62 ? 0.085 9.558 13.190 1.00 0.00 ? ? ? ? ? 62 LYS A HA 10 ATOM 21647 H HB2 . LYS A 1 62 ? 2.312 9.445 11.142 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 10 ATOM 21648 H HB3 . LYS A 1 62 ? 1.042 10.652 11.107 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 10 ATOM 21649 H HG2 . LYS A 1 62 ? 1.700 11.578 13.220 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 10 ATOM 21650 H HG3 . LYS A 1 62 ? 2.661 10.174 13.636 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 10 ATOM 21651 H HD2 . LYS A 1 62 ? 4.095 12.088 12.941 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 10 ATOM 21652 H HD3 . LYS A 1 62 ? 4.302 10.711 11.878 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 10 ATOM 21653 H HE2 . LYS A 1 62 ? 2.125 12.338 10.864 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 10 ATOM 21654 H HE3 . LYS A 1 62 ? 3.501 13.378 11.174 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 10 ATOM 21655 H HZ1 . LYS A 1 62 ? 3.199 11.841 9.011 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 10 ATOM 21656 H HZ2 . LYS A 1 62 ? 4.627 12.446 9.525 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 10 ATOM 21657 H HZ3 . LYS A 1 62 ? 4.200 10.919 9.915 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 10 ATOM 21658 N N . TYR A 1 63 ? 0.143 7.362 10.746 1.00 0.00 ? ? ? ? ? 63 TYR A N 10 ATOM 21659 C CA . TYR A 1 63 ? -0.688 6.654 9.786 1.00 0.00 ? ? ? ? ? 63 TYR A CA 10 ATOM 21660 C C . TYR A 1 63 ? -1.153 5.310 10.350 1.00 0.00 ? ? ? ? ? 63 TYR A C 10 ATOM 21661 O O . TYR A 1 63 ? -0.336 4.492 10.770 1.00 0.00 ? ? ? ? ? 63 TYR A O 10 ATOM 21662 C CB . TYR A 1 63 ? 0.199 6.402 8.566 1.00 0.00 ? ? ? ? ? 63 TYR A CB 10 ATOM 21663 C CG . TYR A 1 63 ? 0.821 7.669 7.976 1.00 0.00 ? ? ? ? ? 63 TYR A CG 10 ATOM 21664 C CD1 . TYR A 1 63 ? 2.167 7.923 8.149 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 10 ATOM 21665 C CD2 . TYR A 1 63 ? 0.036 8.559 7.270 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 10 ATOM 21666 C CE1 . TYR A 1 63 ? 2.752 9.116 7.593 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 10 ATOM 21667 C CE2 . TYR A 1 63 ? 0.621 9.752 6.715 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 10 ATOM 21668 C CZ . TYR A 1 63 ? 1.950 9.971 6.904 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 10 ATOM 21669 O OH . TYR A 1 63 ? 2.503 11.098 6.380 1.00 0.00 ? ? ? ? ? 63 TYR A OH 10 ATOM 21670 H H . TYR A 1 63 ? 1.088 7.041 10.804 1.00 0.00 ? ? ? ? ? 63 TYR A H 10 ATOM 21671 H HA . TYR A 1 63 ? -1.560 7.273 9.576 1.00 0.00 ? ? ? ? ? 63 TYR A HA 10 ATOM 21672 H HB2 . TYR A 1 63 ? 0.998 5.714 8.845 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 10 ATOM 21673 H HB3 . TYR A 1 63 ? -0.392 5.907 7.795 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 10 ATOM 21674 H HD1 . TYR A 1 63 ? 2.786 7.220 8.706 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 10 ATOM 21675 H HD2 . TYR A 1 63 ? -1.027 8.359 7.134 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 10 ATOM 21676 H HE1 . TYR A 1 63 ? 3.813 9.328 7.723 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 10 ATOM 21677 H HE2 . TYR A 1 63 ? 0.013 10.463 6.156 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 10 ATOM 21678 H HH . TYR A 1 63 ? 2.662 11.769 7.103 1.00 0.00 ? ? ? ? ? 63 TYR A HH 10 ATOM 21679 N N . ARG A 1 64 ? -2.465 5.123 10.341 1.00 0.00 ? ? ? ? ? 64 ARG A N 10 ATOM 21680 C CA . ARG A 1 64 ? -3.049 3.892 10.846 1.00 0.00 ? ? ? ? ? 64 ARG A CA 10 ATOM 21681 C C . ARG A 1 64 ? -3.120 2.843 9.735 1.00 0.00 ? ? ? ? ? 64 ARG A C 10 ATOM 21682 O O . ARG A 1 64 ? -4.058 2.839 8.939 1.00 0.00 ? ? ? ? ? 64 ARG A O 10 ATOM 21683 C CB . ARG A 1 64 ? -4.454 4.135 11.399 1.00 0.00 ? ? ? ? ? 64 ARG A CB 10 ATOM 21684 C CG . ARG A 1 64 ? -4.976 2.899 12.134 1.00 0.00 ? ? ? ? ? 64 ARG A CG 10 ATOM 21685 C CD . ARG A 1 64 ? -4.719 3.006 13.638 1.00 0.00 ? ? ? ? ? 64 ARG A CD 10 ATOM 21686 N NE . ARG A 1 64 ? -5.221 1.794 14.325 1.00 0.00 ? ? ? ? ? 64 ARG A NE 10 ATOM 21687 C CZ . ARG A 1 64 ? -5.183 1.613 15.652 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 10 ATOM 21688 N NH1 . ARG A 1 64 ? -4.666 2.563 16.443 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 10 ATOM 21689 N NH2 . ARG A 1 64 ? -5.661 0.481 16.187 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 10 ATOM 21690 H H . ARG A 1 64 ? -3.123 5.793 9.998 1.00 0.00 ? ? ? ? ? 64 ARG A H 10 ATOM 21691 H HA . ARG A 1 64 ? -2.379 3.573 11.644 1.00 0.00 ? ? ? ? ? 64 ARG A HA 10 ATOM 21692 H HB2 . ARG A 1 64 ? -4.439 4.987 12.079 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 10 ATOM 21693 H HB3 . ARG A 1 64 ? -5.131 4.391 10.583 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 10 ATOM 21694 H HG2 . ARG A 1 64 ? -6.045 2.787 11.951 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 10 ATOM 21695 H HG3 . ARG A 1 64 ? -4.491 2.006 11.741 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 10 ATOM 21696 H HD2 . ARG A 1 64 ? -3.652 3.125 13.826 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 10 ATOM 21697 H HD3 . ARG A 1 64 ? -5.214 3.891 14.038 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 10 ATOM 21698 H HE . ARG A 1 64 ? -5.613 1.066 13.763 1.00 0.00 ? ? ? ? ? 64 ARG A HE 10 ATOM 21699 H HH11 . ARG A 1 64 ? -4.309 3.407 16.044 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 10 ATOM 21700 H HH12 . ARG A 1 64 ? -4.638 2.427 17.434 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 10 ATOM 21701 H HH21 . ARG A 1 64 ? -6.046 -0.227 15.597 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 10 ATOM 21702 H HH22 . ARG A 1 64 ? -5.632 0.346 17.178 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 10 ATOM 21703 N N . VAL A 1 65 ? -2.116 1.979 9.715 1.00 0.00 ? ? ? ? ? 65 VAL A N 10 ATOM 21704 C CA . VAL A 1 65 ? -2.053 0.927 8.714 1.00 0.00 ? ? ? ? ? 65 VAL A CA 10 ATOM 21705 C C . VAL A 1 65 ? -2.618 -0.367 9.304 1.00 0.00 ? ? ? ? ? 65 VAL A C 10 ATOM 21706 O O . VAL A 1 65 ? -2.068 -0.909 10.261 1.00 0.00 ? ? ? ? ? 65 VAL A O 10 ATOM 21707 C CB . VAL A 1 65 ? -0.618 0.775 8.205 1.00 0.00 ? ? ? ? ? 65 VAL A CB 10 ATOM 21708 C CG1 . VAL A 1 65 ? 0.174 2.069 8.402 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 10 ATOM 21709 C CG2 . VAL A 1 65 ? 0.082 -0.405 8.882 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 10 ATOM 21710 H H . VAL A 1 65 ? -1.357 1.989 10.366 1.00 0.00 ? ? ? ? ? 65 VAL A H 10 ATOM 21711 H HA . VAL A 1 65 ? -2.678 1.233 7.876 1.00 0.00 ? ? ? ? ? 65 VAL A HA 10 ATOM 21712 H HB . VAL A 1 65 ? -0.663 0.569 7.136 1.00 0.00 ? ? ? ? ? 65 VAL A HB 10 ATOM 21713 H HG11 . VAL A 1 65 ? 1.132 1.991 7.888 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 10 ATOM 21714 H HG12 . VAL A 1 65 ? -0.391 2.907 7.993 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 10 ATOM 21715 H HG13 . VAL A 1 65 ? 0.345 2.232 9.466 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 10 ATOM 21716 H HG21 . VAL A 1 65 ? 1.107 -0.476 8.519 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 10 ATOM 21717 H HG22 . VAL A 1 65 ? 0.088 -0.253 9.961 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 10 ATOM 21718 H HG23 . VAL A 1 65 ? -0.452 -1.327 8.649 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 10 ATOM 21719 N N . LYS A 1 66 ? -3.710 -0.823 8.708 1.00 0.00 ? ? ? ? ? 66 LYS A N 10 ATOM 21720 C CA . LYS A 1 66 ? -4.356 -2.043 9.162 1.00 0.00 ? ? ? ? ? 66 LYS A CA 10 ATOM 21721 C C . LYS A 1 66 ? -5.004 -2.747 7.968 1.00 0.00 ? ? ? ? ? 66 LYS A C 10 ATOM 21722 O O . LYS A 1 66 ? -5.801 -2.148 7.247 1.00 0.00 ? ? ? ? ? 66 LYS A O 10 ATOM 21723 C CB . LYS A 1 66 ? -5.333 -1.740 10.301 1.00 0.00 ? ? ? ? ? 66 LYS A CB 10 ATOM 21724 C CG . LYS A 1 66 ? -6.182 -2.968 10.636 1.00 0.00 ? ? ? ? ? 66 LYS A CG 10 ATOM 21725 C CD . LYS A 1 66 ? -7.545 -2.897 9.946 1.00 0.00 ? ? ? ? ? 66 LYS A CD 10 ATOM 21726 C CE . LYS A 1 66 ? -8.436 -1.838 10.600 1.00 0.00 ? ? ? ? ? 66 LYS A CE 10 ATOM 21727 N NZ . LYS A 1 66 ? -9.747 -2.419 10.966 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 10 ATOM 21728 H H . LYS A 1 66 ? -4.152 -0.375 7.930 1.00 0.00 ? ? ? ? ? 66 LYS A H 10 ATOM 21729 H HA . LYS A 1 66 ? -3.580 -2.692 9.567 1.00 0.00 ? ? ? ? ? 66 LYS A HA 10 ATOM 21730 H HB2 . LYS A 1 66 ? -4.780 -1.423 11.185 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 10 ATOM 21731 H HB3 . LYS A 1 66 ? -5.981 -0.911 10.017 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 10 ATOM 21732 H HG2 . LYS A 1 66 ? -5.659 -3.872 10.324 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 10 ATOM 21733 H HG3 . LYS A 1 66 ? -6.319 -3.036 11.715 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 10 ATOM 21734 H HD2 . LYS A 1 66 ? -7.411 -2.662 8.890 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 10 ATOM 21735 H HD3 . LYS A 1 66 ? -8.034 -3.870 9.997 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 10 ATOM 21736 H HE2 . LYS A 1 66 ? -7.946 -1.442 11.490 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 10 ATOM 21737 H HE3 . LYS A 1 66 ? -8.580 -1.002 9.916 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 10 ATOM 21738 H HZ1 . LYS A 1 66 ? -9.606 -3.276 11.461 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 10 ATOM 21739 H HZ2 . LYS A 1 66 ? -10.246 -1.776 11.547 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 10 ATOM 21740 H HZ3 . LYS A 1 66 ? -10.276 -2.596 10.136 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 10 ATOM 21741 N N . PRO A 1 67 ? -4.627 -4.042 7.791 1.00 0.00 ? ? ? ? ? 67 PRO A N 10 ATOM 21742 C CA . PRO A 1 67 ? -3.678 -4.675 8.690 1.00 0.00 ? ? ? ? ? 67 PRO A CA 10 ATOM 21743 C C . PRO A 1 67 ? -2.254 -4.187 8.416 1.00 0.00 ? ? ? ? ? 67 PRO A C 10 ATOM 21744 O O . PRO A 1 67 ? -1.964 -3.684 7.332 1.00 0.00 ? ? ? ? ? 67 PRO A O 10 ATOM 21745 C CB . PRO A 1 67 ? -3.850 -6.167 8.457 1.00 0.00 ? ? ? ? ? 67 PRO A CB 10 ATOM 21746 C CG . PRO A 1 67 ? -4.549 -6.301 7.114 1.00 0.00 ? ? ? ? ? 67 PRO A CG 10 ATOM 21747 C CD . PRO A 1 67 ? -5.094 -4.934 6.734 1.00 0.00 ? ? ? ? ? 67 PRO A CD 10 ATOM 21748 H HA . PRO A 1 67 ? -3.876 -4.422 9.638 1.00 0.00 ? ? ? ? ? 67 PRO A HA 10 ATOM 21749 H HB2 . PRO A 1 67 ? -2.886 -6.674 8.448 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 10 ATOM 21750 H HB3 . PRO A 1 67 ? -4.441 -6.621 9.253 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 10 ATOM 21751 H HG2 . PRO A 1 67 ? -3.853 -6.660 6.356 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 10 ATOM 21752 H HG3 . PRO A 1 67 ? -5.357 -7.030 7.176 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 10 ATOM 21753 H HD2 . PRO A 1 67 ? -4.725 -4.618 5.758 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 10 ATOM 21754 H HD3 . PRO A 1 67 ? -6.182 -4.943 6.675 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 10 ATOM 21755 N N . SER A 1 68 ? -1.403 -4.354 9.418 1.00 0.00 ? ? ? ? ? 68 SER A N 10 ATOM 21756 C CA . SER A 1 68 ? -0.016 -3.937 9.299 1.00 0.00 ? ? ? ? ? 68 SER A CA 10 ATOM 21757 C C . SER A 1 68 ? 0.903 -5.160 9.333 1.00 0.00 ? ? ? ? ? 68 SER A C 10 ATOM 21758 O O . SER A 1 68 ? 1.970 -5.156 8.721 1.00 0.00 ? ? ? ? ? 68 SER A O 10 ATOM 21759 C CB . SER A 1 68 ? 0.363 -2.957 10.411 1.00 0.00 ? ? ? ? ? 68 SER A CB 10 ATOM 21760 O OG . SER A 1 68 ? 0.438 -3.597 11.683 1.00 0.00 ? ? ? ? ? 68 SER A OG 10 ATOM 21761 H H . SER A 1 68 ? -1.646 -4.764 10.297 1.00 0.00 ? ? ? ? ? 68 SER A H 10 ATOM 21762 H HA . SER A 1 68 ? 0.052 -3.434 8.334 1.00 0.00 ? ? ? ? ? 68 SER A HA 10 ATOM 21763 H HB2 . SER A 1 68 ? 1.324 -2.498 10.179 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 10 ATOM 21764 H HB3 . SER A 1 68 ? -0.373 -2.154 10.453 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 10 ATOM 21765 H HG . SER A 1 68 ? 1.338 -3.443 12.090 1.00 0.00 ? ? ? ? ? 68 SER A HG 10 ATOM 21766 N N . ASN A 1 69 ? 0.455 -6.177 10.055 1.00 0.00 ? ? ? ? ? 69 ASN A N 10 ATOM 21767 C CA . ASN A 1 69 ? 1.224 -7.403 10.176 1.00 0.00 ? ? ? ? ? 69 ASN A CA 10 ATOM 21768 C C . ASN A 1 69 ? 0.301 -8.603 9.953 1.00 0.00 ? ? ? ? ? 69 ASN A C 10 ATOM 21769 O O . ASN A 1 69 ? -0.436 -9.000 10.855 1.00 0.00 ? ? ? ? ? 69 ASN A O 10 ATOM 21770 C CB . ASN A 1 69 ? 1.838 -7.533 11.572 1.00 0.00 ? ? ? ? ? 69 ASN A CB 10 ATOM 21771 C CG . ASN A 1 69 ? 2.655 -6.289 11.929 1.00 0.00 ? ? ? ? ? 69 ASN A CG 10 ATOM 21772 O OD1 . ASN A 1 69 ? 2.823 -5.377 11.137 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 10 ATOM 21773 N ND2 . ASN A 1 69 ? 3.152 -6.304 13.162 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 10 ATOM 21774 H H . ASN A 1 69 ? -0.414 -6.171 10.549 1.00 0.00 ? ? ? ? ? 69 ASN A H 10 ATOM 21775 H HA . ASN A 1 69 ? 2.003 -7.330 9.418 1.00 0.00 ? ? ? ? ? 69 ASN A HA 10 ATOM 21776 H HB2 . ASN A 1 69 ? 1.047 -7.677 12.309 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 10 ATOM 21777 H HB3 . ASN A 1 69 ? 2.476 -8.415 11.612 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 10 ATOM 21778 H HD21 . ASN A 1 69 ? 2.977 -7.085 13.762 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 10 ATOM 21779 H HD22 . ASN A 1 69 ? 3.701 -5.535 13.490 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 10 ATOM 21780 N N . SER A 1 70 ? 0.371 -9.146 8.747 1.00 0.00 ? ? ? ? ? 70 SER A N 10 ATOM 21781 C CA . SER A 1 70 ? -0.450 -10.293 8.394 1.00 0.00 ? ? ? ? ? 70 SER A CA 10 ATOM 21782 C C . SER A 1 70 ? 0.110 -10.971 7.142 1.00 0.00 ? ? ? ? ? 70 SER A C 10 ATOM 21783 O O . SER A 1 70 ? 1.135 -10.549 6.609 1.00 0.00 ? ? ? ? ? 70 SER A O 10 ATOM 21784 C CB . SER A 1 70 ? -1.905 -9.879 8.167 1.00 0.00 ? ? ? ? ? 70 SER A CB 10 ATOM 21785 O OG . SER A 1 70 ? -2.765 -10.367 9.194 1.00 0.00 ? ? ? ? ? 70 SER A OG 10 ATOM 21786 H H . SER A 1 70 ? 0.973 -8.817 8.019 1.00 0.00 ? ? ? ? ? 70 SER A H 10 ATOM 21787 H HA . SER A 1 70 ? -0.392 -10.964 9.251 1.00 0.00 ? ? ? ? ? 70 SER A HA 10 ATOM 21788 H HB2 . SER A 1 70 ? -1.971 -8.792 8.126 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 10 ATOM 21789 H HB3 . SER A 1 70 ? -2.243 -10.256 7.202 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 10 ATOM 21790 H HG . SER A 1 70 ? -2.391 -11.210 9.581 1.00 0.00 ? ? ? ? ? 70 SER A HG 10 ATOM 21791 N N . SER A 1 71 ? -0.587 -12.011 6.710 1.00 0.00 ? ? ? ? ? 71 SER A N 10 ATOM 21792 C CA . SER A 1 71 ? -0.172 -12.752 5.531 1.00 0.00 ? ? ? ? ? 71 SER A CA 10 ATOM 21793 C C . SER A 1 71 ? -1.388 -13.067 4.656 1.00 0.00 ? ? ? ? ? 71 SER A C 10 ATOM 21794 O O . SER A 1 71 ? -2.507 -13.169 5.156 1.00 0.00 ? ? ? ? ? 71 SER A O 10 ATOM 21795 C CB . SER A 1 71 ? 0.552 -14.043 5.918 1.00 0.00 ? ? ? ? ? 71 SER A CB 10 ATOM 21796 O OG . SER A 1 71 ? -0.339 -15.010 6.468 1.00 0.00 ? ? ? ? ? 71 SER A OG 10 ATOM 21797 H H . SER A 1 71 ? -1.420 -12.348 7.149 1.00 0.00 ? ? ? ? ? 71 SER A H 10 ATOM 21798 H HA . SER A 1 71 ? 0.518 -12.094 5.004 1.00 0.00 ? ? ? ? ? 71 SER A HA 10 ATOM 21799 H HB2 . SER A 1 71 ? 1.043 -14.461 5.039 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 10 ATOM 21800 H HB3 . SER A 1 71 ? 1.334 -13.817 6.642 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 10 ATOM 21801 H HG . SER A 1 71 ? -0.217 -15.889 6.006 1.00 0.00 ? ? ? ? ? 71 SER A HG 10 ATOM 21802 N N . CYS A 1 72 ? -1.126 -13.213 3.365 1.00 0.00 ? ? ? ? ? 72 CYS A N 10 ATOM 21803 C CA . CYS A 1 72 ? -2.185 -13.515 2.417 1.00 0.00 ? ? ? ? ? 72 CYS A CA 10 ATOM 21804 C C . CYS A 1 72 ? -1.875 -14.863 1.763 1.00 0.00 ? ? ? ? ? 72 CYS A C 10 ATOM 21805 O O . CYS A 1 72 ? -0.715 -15.178 1.502 1.00 0.00 ? ? ? ? ? 72 CYS A O 10 ATOM 21806 C CB . CYS A 1 72 ? -2.349 -12.402 1.380 1.00 0.00 ? ? ? ? ? 72 CYS A CB 10 ATOM 21807 S SG . CYS A 1 72 ? -3.602 -12.885 0.137 1.00 0.00 ? ? ? ? ? 72 CYS A SG 10 ATOM 21808 H H . CYS A 1 72 ? -0.213 -13.129 2.967 1.00 0.00 ? ? ? ? ? 72 CYS A H 10 ATOM 21809 H HA . CYS A 1 72 ? -3.112 -13.566 2.988 1.00 0.00 ? ? ? ? ? 72 CYS A HA 10 ATOM 21810 H HB2 . CYS A 1 72 ? -2.650 -11.477 1.871 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 10 ATOM 21811 H HB3 . CYS A 1 72 ? -1.395 -12.207 0.890 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 10 ATOM 21812 H HG . CYS A 1 72 ? -3.271 -11.960 -0.760 1.00 0.00 ? ? ? ? ? 72 CYS A HG 10 ATOM 21813 N N . ASP A 1 73 ? -2.932 -15.623 1.518 1.00 0.00 ? ? ? ? ? 73 ASP A N 10 ATOM 21814 C CA . ASP A 1 73 ? -2.787 -16.930 0.900 1.00 0.00 ? ? ? ? ? 73 ASP A CA 10 ATOM 21815 C C . ASP A 1 73 ? -2.544 -16.755 -0.601 1.00 0.00 ? ? ? ? ? 73 ASP A C 10 ATOM 21816 O O . ASP A 1 73 ? -2.696 -15.658 -1.134 1.00 0.00 ? ? ? ? ? 73 ASP A O 10 ATOM 21817 C CB . ASP A 1 73 ? -4.055 -17.767 1.079 1.00 0.00 ? ? ? ? ? 73 ASP A CB 10 ATOM 21818 C CG . ASP A 1 73 ? -3.991 -18.806 2.200 1.00 0.00 ? ? ? ? ? 73 ASP A CG 10 ATOM 21819 O OD1 . ASP A 1 73 ? -3.195 -19.758 2.048 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 10 ATOM 21820 O OD2 . ASP A 1 73 ? -4.739 -18.624 3.185 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 10 ATOM 21821 H H . ASP A 1 73 ? -3.872 -15.359 1.734 1.00 0.00 ? ? ? ? ? 73 ASP A H 10 ATOM 21822 H HA . ASP A 1 73 ? -1.943 -17.395 1.408 1.00 0.00 ? ? ? ? ? 73 ASP A HA 10 ATOM 21823 H HB2 . ASP A 1 73 ? -4.891 -17.096 1.273 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 10 ATOM 21824 H HB3 . ASP A 1 73 ? -4.269 -18.280 0.141 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 10 ATOM 21825 N N . PRO A 1 74 ? -2.159 -17.884 -1.255 1.00 0.00 ? ? ? ? ? 74 PRO A N 10 ATOM 21826 C CA . PRO A 1 74 ? -1.893 -17.866 -2.684 1.00 0.00 ? ? ? ? ? 74 PRO A CA 10 ATOM 21827 C C . PRO A 1 74 ? -3.196 -17.804 -3.483 1.00 0.00 ? ? ? ? ? 74 PRO A C 10 ATOM 21828 O O . PRO A 1 74 ? -4.075 -18.648 -3.312 1.00 0.00 ? ? ? ? ? 74 PRO A O 10 ATOM 21829 C CB . PRO A 1 74 ? -1.093 -19.130 -2.950 1.00 0.00 ? ? ? ? ? 74 PRO A CB 10 ATOM 21830 C CG . PRO A 1 74 ? -1.337 -20.038 -1.756 1.00 0.00 ? ? ? ? ? 74 PRO A CG 10 ATOM 21831 C CD . PRO A 1 74 ? -1.969 -19.201 -0.656 1.00 0.00 ? ? ? ? ? 74 PRO A CD 10 ATOM 21832 H HA . PRO A 1 74 ? -1.381 -17.044 -2.931 1.00 0.00 ? ? ? ? ? 74 PRO A HA 10 ATOM 21833 H HB2 . PRO A 1 74 ? -1.413 -19.608 -3.876 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 10 ATOM 21834 H HB3 . PRO A 1 74 ? -0.032 -18.905 -3.059 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 10 ATOM 21835 H HG2 . PRO A 1 74 ? -1.993 -20.864 -2.032 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 10 ATOM 21836 H HG3 . PRO A 1 74 ? -0.400 -20.477 -1.412 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 10 ATOM 21837 H HD2 . PRO A 1 74 ? -2.917 -19.628 -0.328 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 10 ATOM 21838 H HD3 . PRO A 1 74 ? -1.324 -19.147 0.221 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 10 ATOM 21839 N N . GLY A 1 75 ? -3.280 -16.797 -4.340 1.00 0.00 ? ? ? ? ? 75 GLY A N 10 ATOM 21840 C CA . GLY A 1 75 ? -4.461 -16.614 -5.167 1.00 0.00 ? ? ? ? ? 75 GLY A CA 10 ATOM 21841 C C . GLY A 1 75 ? -5.540 -15.831 -4.416 1.00 0.00 ? ? ? ? ? 75 GLY A C 10 ATOM 21842 O O . GLY A 1 75 ? -6.727 -16.125 -4.544 1.00 0.00 ? ? ? ? ? 75 GLY A O 10 ATOM 21843 H H . GLY A 1 75 ? -2.561 -16.115 -4.474 1.00 0.00 ? ? ? ? ? 75 GLY A H 10 ATOM 21844 H HA2 . GLY A 1 75 ? -4.191 -16.083 -6.080 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 10 ATOM 21845 H HA3 . GLY A 1 75 ? -4.853 -17.585 -5.467 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 10 ATOM 21846 N N . ALA A 1 76 ? -5.088 -14.851 -3.648 1.00 0.00 ? ? ? ? ? 76 ALA A N 10 ATOM 21847 C CA . ALA A 1 76 ? -6.001 -14.024 -2.876 1.00 0.00 ? ? ? ? ? 76 ALA A CA 10 ATOM 21848 C C . ALA A 1 76 ? -5.481 -12.585 -2.851 1.00 0.00 ? ? ? ? ? 76 ALA A C 10 ATOM 21849 O O . ALA A 1 76 ? -4.352 -12.322 -3.263 1.00 0.00 ? ? ? ? ? 76 ALA A O 10 ATOM 21850 C CB . ALA A 1 76 ? -6.158 -14.611 -1.472 1.00 0.00 ? ? ? ? ? 76 ALA A CB 10 ATOM 21851 H H . ALA A 1 76 ? -4.121 -14.618 -3.549 1.00 0.00 ? ? ? ? ? 76 ALA A H 10 ATOM 21852 H HA . ALA A 1 76 ? -6.969 -14.043 -3.375 1.00 0.00 ? ? ? ? ? 76 ALA A HA 10 ATOM 21853 H HB1 . ALA A 1 76 ? -7.154 -15.042 -1.368 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 10 ATOM 21854 H HB2 . ALA A 1 76 ? -5.408 -15.386 -1.316 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 10 ATOM 21855 H HB3 . ALA A 1 76 ? -6.025 -13.822 -0.731 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 10 ATOM 21856 N N . SER A 1 77 ? -6.330 -11.691 -2.365 1.00 0.00 ? ? ? ? ? 77 SER A N 10 ATOM 21857 C CA . SER A 1 77 ? -5.970 -10.286 -2.281 1.00 0.00 ? ? ? ? ? 77 SER A CA 10 ATOM 21858 C C . SER A 1 77 ? -6.378 -9.722 -0.918 1.00 0.00 ? ? ? ? ? 77 SER A C 10 ATOM 21859 O O . SER A 1 77 ? -7.486 -9.969 -0.446 1.00 0.00 ? ? ? ? ? 77 SER A O 10 ATOM 21860 C CB . SER A 1 77 ? -6.626 -9.482 -3.405 1.00 0.00 ? ? ? ? ? 77 SER A CB 10 ATOM 21861 O OG . SER A 1 77 ? -7.932 -9.961 -3.713 1.00 0.00 ? ? ? ? ? 77 SER A OG 10 ATOM 21862 H H . SER A 1 77 ? -7.246 -11.914 -2.032 1.00 0.00 ? ? ? ? ? 77 SER A H 10 ATOM 21863 H HA . SER A 1 77 ? -4.887 -10.258 -2.398 1.00 0.00 ? ? ? ? ? 77 SER A HA 10 ATOM 21864 H HB2 . SER A 1 77 ? -6.684 -8.433 -3.114 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 10 ATOM 21865 H HB3 . SER A 1 77 ? -6.001 -9.531 -4.297 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 10 ATOM 21866 H HG . SER A 1 77 ? -7.887 -10.613 -4.471 1.00 0.00 ? ? ? ? ? 77 SER A HG 10 ATOM 21867 N N . ILE A 1 78 ? -5.459 -8.975 -0.324 1.00 0.00 ? ? ? ? ? 78 ILE A N 10 ATOM 21868 C CA . ILE A 1 78 ? -5.708 -8.374 0.975 1.00 0.00 ? ? ? ? ? 78 ILE A CA 10 ATOM 21869 C C . ILE A 1 78 ? -5.957 -6.875 0.800 1.00 0.00 ? ? ? ? ? 78 ILE A C 10 ATOM 21870 O O . ILE A 1 78 ? -5.773 -6.335 -0.290 1.00 0.00 ? ? ? ? ? 78 ILE A O 10 ATOM 21871 C CB . ILE A 1 78 ? -4.569 -8.699 1.944 1.00 0.00 ? ? ? ? ? 78 ILE A CB 10 ATOM 21872 C CG1 . ILE A 1 78 ? -5.079 -8.777 3.384 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 10 ATOM 21873 C CG2 . ILE A 1 78 ? -3.421 -7.698 1.796 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 10 ATOM 21874 C CD1 . ILE A 1 78 ? -4.542 -10.024 4.090 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 10 ATOM 21875 H H . ILE A 1 78 ? -4.559 -8.779 -0.714 1.00 0.00 ? ? ? ? ? 78 ILE A H 10 ATOM 21876 H HA . ILE A 1 78 ? -6.613 -8.830 1.378 1.00 0.00 ? ? ? ? ? 78 ILE A HA 10 ATOM 21877 H HB . ILE A 1 78 ? -4.174 -9.682 1.689 1.00 0.00 ? ? ? ? ? 78 ILE A HB 10 ATOM 21878 H HG12 . ILE A 1 78 ? -4.773 -7.885 3.931 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 10 ATOM 21879 H HG13 . ILE A 1 78 ? -6.169 -8.794 3.387 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 10 ATOM 21880 H HG21 . ILE A 1 78 ? -3.516 -7.175 0.844 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 10 ATOM 21881 H HG22 . ILE A 1 78 ? -3.460 -6.978 2.612 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 10 ATOM 21882 H HG23 . ILE A 1 78 ? -2.470 -8.230 1.824 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 10 ATOM 21883 H HD11 . ILE A 1 78 ? -3.692 -9.750 4.714 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 10 ATOM 21884 H HD12 . ILE A 1 78 ? -5.326 -10.455 4.712 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 10 ATOM 21885 H HD13 . ILE A 1 78 ? -4.226 -10.754 3.345 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 10 ATOM 21886 N N . ASP A 1 79 ? -6.372 -6.245 1.889 1.00 0.00 ? ? ? ? ? 79 ASP A N 10 ATOM 21887 C CA . ASP A 1 79 ? -6.649 -4.818 1.869 1.00 0.00 ? ? ? ? ? 79 ASP A CA 10 ATOM 21888 C C . ASP A 1 79 ? -5.972 -4.155 3.070 1.00 0.00 ? ? ? ? ? 79 ASP A C 10 ATOM 21889 O O . ASP A 1 79 ? -6.236 -4.520 4.215 1.00 0.00 ? ? ? ? ? 79 ASP A O 10 ATOM 21890 C CB . ASP A 1 79 ? -8.151 -4.547 1.963 1.00 0.00 ? ? ? ? ? 79 ASP A CB 10 ATOM 21891 C CG . ASP A 1 79 ? -8.876 -5.302 3.078 1.00 0.00 ? ? ? ? ? 79 ASP A CG 10 ATOM 21892 O OD1 . ASP A 1 79 ? -9.216 -6.481 2.838 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 10 ATOM 21893 O OD2 . ASP A 1 79 ? -9.075 -4.684 4.146 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 10 ATOM 21894 H H . ASP A 1 79 ? -6.520 -6.691 2.771 1.00 0.00 ? ? ? ? ? 79 ASP A H 10 ATOM 21895 H HA . ASP A 1 79 ? -6.251 -4.463 0.918 1.00 0.00 ? ? ? ? ? 79 ASP A HA 10 ATOM 21896 H HB2 . ASP A 1 79 ? -8.304 -3.478 2.110 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 10 ATOM 21897 H HB3 . ASP A 1 79 ? -8.613 -4.806 1.010 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 10 ATOM 21898 N N . ILE A 1 80 ? -5.113 -3.193 2.768 1.00 0.00 ? ? ? ? ? 80 ILE A N 10 ATOM 21899 C CA . ILE A 1 80 ? -4.397 -2.476 3.809 1.00 0.00 ? ? ? ? ? 80 ILE A CA 10 ATOM 21900 C C . ILE A 1 80 ? -4.827 -1.008 3.800 1.00 0.00 ? ? ? ? ? 80 ILE A C 10 ATOM 21901 O O . ILE A 1 80 ? -4.309 -0.210 3.020 1.00 0.00 ? ? ? ? ? 80 ILE A O 10 ATOM 21902 C CB . ILE A 1 80 ? -2.887 -2.675 3.656 1.00 0.00 ? ? ? ? ? 80 ILE A CB 10 ATOM 21903 C CG1 . ILE A 1 80 ? -2.569 -4.084 3.153 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 10 ATOM 21904 C CG2 . ILE A 1 80 ? -2.156 -2.352 4.961 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 10 ATOM 21905 C CD1 . ILE A 1 80 ? -2.993 -5.140 4.176 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 10 ATOM 21906 H H . ILE A 1 80 ? -4.904 -2.902 1.834 1.00 0.00 ? ? ? ? ? 80 ILE A H 10 ATOM 21907 H HA . ILE A 1 80 ? -4.684 -2.914 4.765 1.00 0.00 ? ? ? ? ? 80 ILE A HA 10 ATOM 21908 H HB . ILE A 1 80 ? -2.525 -1.975 2.903 1.00 0.00 ? ? ? ? ? 80 ILE A HB 10 ATOM 21909 H HG12 . ILE A 1 80 ? -3.081 -4.262 2.208 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 10 ATOM 21910 H HG13 . ILE A 1 80 ? -1.500 -4.171 2.958 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 10 ATOM 21911 H HG21 . ILE A 1 80 ? -1.500 -3.182 5.224 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 10 ATOM 21912 H HG22 . ILE A 1 80 ? -1.564 -1.447 4.831 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 10 ATOM 21913 H HG23 . ILE A 1 80 ? -2.885 -2.199 5.757 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 10 ATOM 21914 H HD11 . ILE A 1 80 ? -2.828 -4.758 5.183 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 10 ATOM 21915 H HD12 . ILE A 1 80 ? -4.051 -5.370 4.043 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 10 ATOM 21916 H HD13 . ILE A 1 80 ? -2.404 -6.045 4.030 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 10 ATOM 21917 N N . ILE A 1 81 ? -5.771 -0.695 4.676 1.00 0.00 ? ? ? ? ? 81 ILE A N 10 ATOM 21918 C CA . ILE A 1 81 ? -6.277 0.663 4.778 1.00 0.00 ? ? ? ? ? 81 ILE A CA 10 ATOM 21919 C C . ILE A 1 81 ? -5.230 1.542 5.465 1.00 0.00 ? ? ? ? ? 81 ILE A C 10 ATOM 21920 O O . ILE A 1 81 ? -4.816 1.260 6.588 1.00 0.00 ? ? ? ? ? 81 ILE A O 10 ATOM 21921 C CB . ILE A 1 81 ? -7.641 0.676 5.472 1.00 0.00 ? ? ? ? ? 81 ILE A CB 10 ATOM 21922 C CG1 . ILE A 1 81 ? -8.718 0.064 4.574 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 10 ATOM 21923 C CG2 . ILE A 1 81 ? -8.010 2.088 5.929 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 10 ATOM 21924 C CD1 . ILE A 1 81 ? -8.893 -1.428 4.866 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 10 ATOM 21925 H H . ILE A 1 81 ? -6.187 -1.350 5.307 1.00 0.00 ? ? ? ? ? 81 ILE A H 10 ATOM 21926 H HA . ILE A 1 81 ? -6.428 1.033 3.764 1.00 0.00 ? ? ? ? ? 81 ILE A HA 10 ATOM 21927 H HB . ILE A 1 81 ? -7.575 0.055 6.366 1.00 0.00 ? ? ? ? ? 81 ILE A HB 10 ATOM 21928 H HG12 . ILE A 1 81 ? -9.664 0.582 4.731 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 10 ATOM 21929 H HG13 . ILE A 1 81 ? -8.448 0.204 3.528 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 10 ATOM 21930 H HG21 . ILE A 1 81 ? -7.463 2.330 6.841 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 10 ATOM 21931 H HG22 . ILE A 1 81 ? -7.749 2.803 5.149 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 10 ATOM 21932 H HG23 . ILE A 1 81 ? -9.081 2.138 6.125 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 10 ATOM 21933 H HD11 . ILE A 1 81 ? -8.902 -1.983 3.928 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 10 ATOM 21934 H HD12 . ILE A 1 81 ? -8.067 -1.776 5.487 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 10 ATOM 21935 H HD13 . ILE A 1 81 ? -9.834 -1.588 5.392 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 10 ATOM 21936 N N . VAL A 1 82 ? -4.832 2.592 4.760 1.00 0.00 ? ? ? ? ? 82 VAL A N 10 ATOM 21937 C CA . VAL A 1 82 ? -3.841 3.514 5.287 1.00 0.00 ? ? ? ? ? 82 VAL A CA 10 ATOM 21938 C C . VAL A 1 82 ? -4.497 4.874 5.535 1.00 0.00 ? ? ? ? ? 82 VAL A C 10 ATOM 21939 O O . VAL A 1 82 ? -4.680 5.658 4.605 1.00 0.00 ? ? ? ? ? 82 VAL A O 10 ATOM 21940 C CB . VAL A 1 82 ? -2.642 3.593 4.340 1.00 0.00 ? ? ? ? ? 82 VAL A CB 10 ATOM 21941 C CG1 . VAL A 1 82 ? -1.581 4.556 4.876 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 10 ATOM 21942 C CG2 . VAL A 1 82 ? -2.048 2.205 4.091 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 10 ATOM 21943 H H . VAL A 1 82 ? -5.173 2.815 3.847 1.00 0.00 ? ? ? ? ? 82 VAL A H 10 ATOM 21944 H HA . VAL A 1 82 ? -3.493 3.114 6.240 1.00 0.00 ? ? ? ? ? 82 VAL A HA 10 ATOM 21945 H HB . VAL A 1 82 ? -2.995 3.982 3.385 1.00 0.00 ? ? ? ? ? 82 VAL A HB 10 ATOM 21946 H HG11 . VAL A 1 82 ? -1.052 4.087 5.706 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 10 ATOM 21947 H HG12 . VAL A 1 82 ? -0.873 4.796 4.083 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 10 ATOM 21948 H HG13 . VAL A 1 82 ? -2.062 5.471 5.222 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 10 ATOM 21949 H HG21 . VAL A 1 82 ? -1.048 2.308 3.669 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 10 ATOM 21950 H HG22 . VAL A 1 82 ? -1.990 1.661 5.034 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 10 ATOM 21951 H HG23 . VAL A 1 82 ? -2.682 1.658 3.394 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 10 ATOM 21952 N N . SER A 1 83 ? -4.834 5.112 6.794 1.00 0.00 ? ? ? ? ? 83 SER A N 10 ATOM 21953 C CA . SER A 1 83 ? -5.466 6.364 7.176 1.00 0.00 ? ? ? ? ? 83 SER A CA 10 ATOM 21954 C C . SER A 1 83 ? -4.571 7.124 8.157 1.00 0.00 ? ? ? ? ? 83 SER A C 10 ATOM 21955 O O . SER A 1 83 ? -4.060 6.545 9.114 1.00 0.00 ? ? ? ? ? 83 SER A O 10 ATOM 21956 C CB . SER A 1 83 ? -6.844 6.118 7.795 1.00 0.00 ? ? ? ? ? 83 SER A CB 10 ATOM 21957 O OG . SER A 1 83 ? -6.850 4.976 8.648 1.00 0.00 ? ? ? ? ? 83 SER A OG 10 ATOM 21958 H H . SER A 1 83 ? -4.682 4.469 7.545 1.00 0.00 ? ? ? ? ? 83 SER A H 10 ATOM 21959 H HA . SER A 1 83 ? -5.580 6.924 6.249 1.00 0.00 ? ? ? ? ? 83 SER A HA 10 ATOM 21960 H HB2 . SER A 1 83 ? -7.147 6.997 8.364 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 10 ATOM 21961 H HB3 . SER A 1 83 ? -7.579 5.983 7.002 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 10 ATOM 21962 H HG . SER A 1 83 ? -7.111 5.243 9.575 1.00 0.00 ? ? ? ? ? 83 SER A HG 10 ATOM 21963 N N . PRO A 1 84 ? -4.405 8.445 7.878 1.00 0.00 ? ? ? ? ? 84 PRO A N 10 ATOM 21964 C CA . PRO A 1 84 ? -3.581 9.291 8.724 1.00 0.00 ? ? ? ? ? 84 PRO A CA 10 ATOM 21965 C C . PRO A 1 84 ? -4.299 9.622 10.034 1.00 0.00 ? ? ? ? ? 84 PRO A C 10 ATOM 21966 O O . PRO A 1 84 ? -5.453 9.241 10.227 1.00 0.00 ? ? ? ? ? 84 PRO A O 10 ATOM 21967 C CB . PRO A 1 84 ? -3.284 10.520 7.882 1.00 0.00 ? ? ? ? ? 84 PRO A CB 10 ATOM 21968 C CG . PRO A 1 84 ? -4.328 10.531 6.777 1.00 0.00 ? ? ? ? ? 84 PRO A CG 10 ATOM 21969 C CD . PRO A 1 84 ? -4.995 9.165 6.753 1.00 0.00 ? ? ? ? ? 84 PRO A CD 10 ATOM 21970 H HA . PRO A 1 84 ? -2.744 8.810 8.986 1.00 0.00 ? ? ? ? ? 84 PRO A HA 10 ATOM 21971 H HB2 . PRO A 1 84 ? -3.342 11.428 8.482 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 10 ATOM 21972 H HB3 . PRO A 1 84 ? -2.277 10.476 7.467 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 10 ATOM 21973 H HG2 . PRO A 1 84 ? -5.066 11.313 6.956 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 10 ATOM 21974 H HG3 . PRO A 1 84 ? -3.864 10.745 5.814 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 10 ATOM 21975 H HD2 . PRO A 1 84 ? -6.076 9.250 6.861 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 10 ATOM 21976 H HD3 . PRO A 1 84 ? -4.809 8.650 5.811 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 10 ATOM 21977 N N . HIS A 1 85 ? -3.587 10.329 10.899 1.00 0.00 ? ? ? ? ? 85 HIS A N 10 ATOM 21978 C CA . HIS A 1 85 ? -4.143 10.716 12.185 1.00 0.00 ? ? ? ? ? 85 HIS A CA 10 ATOM 21979 C C . HIS A 1 85 ? -5.449 11.483 11.970 1.00 0.00 ? ? ? ? ? 85 HIS A C 10 ATOM 21980 O O . HIS A 1 85 ? -5.749 11.904 10.854 1.00 0.00 ? ? ? ? ? 85 HIS A O 10 ATOM 21981 C CB . HIS A 1 85 ? -3.119 11.506 13.003 1.00 0.00 ? ? ? ? ? 85 HIS A CB 10 ATOM 21982 C CG . HIS A 1 85 ? -3.027 11.079 14.449 1.00 0.00 ? ? ? ? ? 85 HIS A CG 10 ATOM 21983 N ND1 . HIS A 1 85 ? -3.937 11.483 15.410 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 10 ATOM 21984 C CD2 . HIS A 1 85 ? -2.124 10.279 15.086 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 10 ATOM 21985 C CE1 . HIS A 1 85 ? -3.588 10.945 16.569 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 10 ATOM 21986 N NE2 . HIS A 1 85 ? -2.464 10.200 16.367 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 10 ATOM 21987 H H . HIS A 1 85 ? -2.650 10.635 10.735 1.00 0.00 ? ? ? ? ? 85 HIS A H 10 ATOM 21988 H HA . HIS A 1 85 ? -4.358 9.793 12.724 1.00 0.00 ? ? ? ? ? 85 HIS A HA 10 ATOM 21989 H HB2 . HIS A 1 85 ? -2.138 11.399 12.540 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 10 ATOM 21990 H HB3 . HIS A 1 85 ? -3.376 12.564 12.964 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 10 ATOM 21991 H HD1 . HIS A 1 85 ? -4.725 12.079 15.255 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 10 ATOM 21992 H HD2 . HIS A 1 85 ? -1.268 9.788 14.622 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 10 ATOM 21993 H HE1 . HIS A 1 85 ? -4.108 11.075 17.518 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 10 ATOM 21994 N N . GLY A 1 86 ? -6.191 11.641 13.056 1.00 0.00 ? ? ? ? ? 86 GLY A N 10 ATOM 21995 C CA . GLY A 1 86 ? -7.458 12.350 13.001 1.00 0.00 ? ? ? ? ? 86 GLY A CA 10 ATOM 21996 C C . GLY A 1 86 ? -7.289 13.809 13.431 1.00 0.00 ? ? ? ? ? 86 GLY A C 10 ATOM 21997 O O . GLY A 1 86 ? -8.133 14.352 14.141 1.00 0.00 ? ? ? ? ? 86 GLY A O 10 ATOM 21998 H H . GLY A 1 86 ? -5.939 11.295 13.960 1.00 0.00 ? ? ? ? ? 86 GLY A H 10 ATOM 21999 H HA2 . GLY A 1 86 ? -7.857 12.310 11.987 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 10 ATOM 22000 H HA3 . GLY A 1 86 ? -8.183 11.858 13.649 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 10 ATOM 22001 N N . GLY A 1 87 ? -6.193 14.402 12.981 1.00 0.00 ? ? ? ? ? 87 GLY A N 10 ATOM 22002 C CA . GLY A 1 87 ? -5.903 15.787 13.310 1.00 0.00 ? ? ? ? ? 87 GLY A CA 10 ATOM 22003 C C . GLY A 1 87 ? -4.893 16.384 12.328 1.00 0.00 ? ? ? ? ? 87 GLY A C 10 ATOM 22004 O O . GLY A 1 87 ? -5.056 17.517 11.876 1.00 0.00 ? ? ? ? ? 87 GLY A O 10 ATOM 22005 H H . GLY A 1 87 ? -5.511 13.953 12.403 1.00 0.00 ? ? ? ? ? 87 GLY A H 10 ATOM 22006 H HA2 . GLY A 1 87 ? -6.824 16.370 13.290 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 10 ATOM 22007 H HA3 . GLY A 1 87 ? -5.509 15.849 14.324 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 10 ATOM 22008 N N . LEU A 1 88 ? -3.872 15.595 12.025 1.00 0.00 ? ? ? ? ? 88 LEU A N 10 ATOM 22009 C CA . LEU A 1 88 ? -2.836 16.032 11.105 1.00 0.00 ? ? ? ? ? 88 LEU A CA 10 ATOM 22010 C C . LEU A 1 88 ? -3.220 15.624 9.681 1.00 0.00 ? ? ? ? ? 88 LEU A C 10 ATOM 22011 O O . LEU A 1 88 ? -4.333 15.156 9.444 1.00 0.00 ? ? ? ? ? 88 LEU A O 10 ATOM 22012 C CB . LEU A 1 88 ? -1.470 15.505 11.548 1.00 0.00 ? ? ? ? ? 88 LEU A CB 10 ATOM 22013 C CG . LEU A 1 88 ? -1.307 13.984 11.553 1.00 0.00 ? ? ? ? ? 88 LEU A CG 10 ATOM 22014 C CD1 . LEU A 1 88 ? -0.650 13.498 10.259 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 10 ATOM 22015 C CD2 . LEU A 1 88 ? -0.541 13.519 12.793 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 10 ATOM 22016 H H . LEU A 1 88 ? -3.747 14.676 12.397 1.00 0.00 ? ? ? ? ? 88 LEU A H 10 ATOM 22017 H HA . LEU A 1 88 ? -2.794 17.120 11.153 1.00 0.00 ? ? ? ? ? 88 LEU A HA 10 ATOM 22018 H HB2 . LEU A 1 88 ? -0.709 15.930 10.893 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 10 ATOM 22019 H HB3 . LEU A 1 88 ? -1.268 15.876 12.553 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 10 ATOM 22020 H HG . LEU A 1 88 ? -2.298 13.534 11.600 1.00 0.00 ? ? ? ? ? 88 LEU A HG 10 ATOM 22021 H HD11 . LEU A 1 88 ? -0.407 14.356 9.631 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 10 ATOM 22022 H HD12 . LEU A 1 88 ? 0.262 12.951 10.497 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 10 ATOM 22023 H HD13 . LEU A 1 88 ? -1.339 12.842 9.726 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 10 ATOM 22024 H HD21 . LEU A 1 88 ? -0.445 12.434 12.775 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 10 ATOM 22025 H HD22 . LEU A 1 88 ? 0.451 13.972 12.799 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 10 ATOM 22026 H HD23 . LEU A 1 88 ? -1.083 13.821 13.689 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 10 ATOM 22027 N N . THR A 1 89 ? -2.278 15.817 8.770 1.00 0.00 ? ? ? ? ? 89 THR A N 10 ATOM 22028 C CA . THR A 1 89 ? -2.504 15.476 7.376 1.00 0.00 ? ? ? ? ? 89 THR A CA 10 ATOM 22029 C C . THR A 1 89 ? -1.294 14.732 6.806 1.00 0.00 ? ? ? ? ? 89 THR A C 10 ATOM 22030 O O . THR A 1 89 ? -0.250 14.652 7.451 1.00 0.00 ? ? ? ? ? 89 THR A O 10 ATOM 22031 C CB . THR A 1 89 ? -2.836 16.765 6.621 1.00 0.00 ? ? ? ? ? 89 THR A CB 10 ATOM 22032 O OG1 . THR A 1 89 ? -2.666 16.417 5.249 1.00 0.00 ? ? ? ? ? 89 THR A OG1 10 ATOM 22033 C CG2 . THR A 1 89 ? -1.800 17.865 6.858 1.00 0.00 ? ? ? ? ? 89 THR A CG2 10 ATOM 22034 H H . THR A 1 89 ? -1.376 16.199 8.971 1.00 0.00 ? ? ? ? ? 89 THR A H 10 ATOM 22035 H HA . THR A 1 89 ? -3.353 14.794 7.322 1.00 0.00 ? ? ? ? ? 89 THR A HA 10 ATOM 22036 H HB . THR A 1 89 ? -3.838 17.114 6.869 1.00 0.00 ? ? ? ? ? 89 THR A HB 10 ATOM 22037 H HG1 . THR A 1 89 ? -3.547 16.447 4.777 1.00 0.00 ? ? ? ? ? 89 THR A HG1 10 ATOM 22038 H HG21 . THR A 1 89 ? -2.241 18.835 6.629 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 10 ATOM 22039 H HG22 . THR A 1 89 ? -1.482 17.847 7.900 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 10 ATOM 22040 H HG23 . THR A 1 89 ? -0.938 17.698 6.212 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 10 ATOM 22041 N N . VAL A 1 90 ? -1.475 14.207 5.603 1.00 0.00 ? ? ? ? ? 90 VAL A N 10 ATOM 22042 C CA . VAL A 1 90 ? -0.411 13.473 4.939 1.00 0.00 ? ? ? ? ? 90 VAL A CA 10 ATOM 22043 C C . VAL A 1 90 ? 0.409 14.437 4.080 1.00 0.00 ? ? ? ? ? 90 VAL A C 10 ATOM 22044 O O . VAL A 1 90 ? -0.151 15.233 3.327 1.00 0.00 ? ? ? ? ? 90 VAL A O 10 ATOM 22045 C CB . VAL A 1 90 ? -1.000 12.310 4.137 1.00 0.00 ? ? ? ? ? 90 VAL A CB 10 ATOM 22046 C CG1 . VAL A 1 90 ? -2.190 12.772 3.294 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 10 ATOM 22047 C CG2 . VAL A 1 90 ? 0.069 11.651 3.263 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 10 ATOM 22048 H H . VAL A 1 90 ? -2.328 14.277 5.085 1.00 0.00 ? ? ? ? ? 90 VAL A H 10 ATOM 22049 H HA . VAL A 1 90 ? 0.234 13.057 5.713 1.00 0.00 ? ? ? ? ? 90 VAL A HA 10 ATOM 22050 H HB . VAL A 1 90 ? -1.360 11.564 4.845 1.00 0.00 ? ? ? ? ? 90 VAL A HB 10 ATOM 22051 H HG11 . VAL A 1 90 ? -3.100 12.718 3.891 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 10 ATOM 22052 H HG12 . VAL A 1 90 ? -2.028 13.800 2.970 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 10 ATOM 22053 H HG13 . VAL A 1 90 ? -2.289 12.127 2.421 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 10 ATOM 22054 H HG21 . VAL A 1 90 ? -0.184 11.792 2.212 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 10 ATOM 22055 H HG22 . VAL A 1 90 ? 1.038 12.107 3.468 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 10 ATOM 22056 H HG23 . VAL A 1 90 ? 0.115 10.586 3.486 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 10 ATOM 22057 N N . SER A 1 91 ? 1.722 14.335 4.222 1.00 0.00 ? ? ? ? ? 91 SER A N 10 ATOM 22058 C CA . SER A 1 91 ? 2.625 15.188 3.468 1.00 0.00 ? ? ? ? ? 91 SER A CA 10 ATOM 22059 C C . SER A 1 91 ? 3.683 14.337 2.764 1.00 0.00 ? ? ? ? ? 91 SER A C 10 ATOM 22060 O O . SER A 1 91 ? 3.733 13.123 2.950 1.00 0.00 ? ? ? ? ? 91 SER A O 10 ATOM 22061 C CB . SER A 1 91 ? 3.293 16.222 4.376 1.00 0.00 ? ? ? ? ? 91 SER A CB 10 ATOM 22062 O OG . SER A 1 91 ? 3.630 17.414 3.671 1.00 0.00 ? ? ? ? ? 91 SER A OG 10 ATOM 22063 H H . SER A 1 91 ? 2.169 13.686 4.837 1.00 0.00 ? ? ? ? ? 91 SER A H 10 ATOM 22064 H HA . SER A 1 91 ? 1.997 15.699 2.738 1.00 0.00 ? ? ? ? ? 91 SER A HA 10 ATOM 22065 H HB2 . SER A 1 91 ? 2.624 16.466 5.201 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 10 ATOM 22066 H HB3 . SER A 1 91 ? 4.194 15.792 4.814 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 10 ATOM 22067 H HG . SER A 1 91 ? 3.197 17.413 2.770 1.00 0.00 ? ? ? ? ? 91 SER A HG 10 ATOM 22068 N N . ALA A 1 92 ? 4.504 15.009 1.970 1.00 0.00 ? ? ? ? ? 92 ALA A N 10 ATOM 22069 C CA . ALA A 1 92 ? 5.559 14.329 1.237 1.00 0.00 ? ? ? ? ? 92 ALA A CA 10 ATOM 22070 C C . ALA A 1 92 ? 6.834 14.315 2.083 1.00 0.00 ? ? ? ? ? 92 ALA A C 10 ATOM 22071 O O . ALA A 1 92 ? 7.933 14.486 1.558 1.00 0.00 ? ? ? ? ? 92 ALA A O 10 ATOM 22072 C CB . ALA A 1 92 ? 5.765 15.015 -0.116 1.00 0.00 ? ? ? ? ? 92 ALA A CB 10 ATOM 22073 H H . ALA A 1 92 ? 4.457 15.997 1.824 1.00 0.00 ? ? ? ? ? 92 ALA A H 10 ATOM 22074 H HA . ALA A 1 92 ? 5.236 13.303 1.065 1.00 0.00 ? ? ? ? ? 92 ALA A HA 10 ATOM 22075 H HB1 . ALA A 1 92 ? 6.503 15.810 -0.011 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 10 ATOM 22076 H HB2 . ALA A 1 92 ? 6.118 14.284 -0.843 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 10 ATOM 22077 H HB3 . ALA A 1 92 ? 4.820 15.438 -0.455 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 10 ATOM 22078 N N . GLN A 1 93 ? 6.645 14.108 3.378 1.00 0.00 ? ? ? ? ? 93 GLN A N 10 ATOM 22079 C CA . GLN A 1 93 ? 7.766 14.069 4.301 1.00 0.00 ? ? ? ? ? 93 GLN A CA 10 ATOM 22080 C C . GLN A 1 93 ? 7.940 12.658 4.866 1.00 0.00 ? ? ? ? ? 93 GLN A C 10 ATOM 22081 O O . GLN A 1 93 ? 9.043 12.268 5.244 1.00 0.00 ? ? ? ? ? 93 GLN A O 10 ATOM 22082 C CB . GLN A 1 93 ? 7.586 15.091 5.426 1.00 0.00 ? ? ? ? ? 93 GLN A CB 10 ATOM 22083 C CG . GLN A 1 93 ? 7.947 16.500 4.950 1.00 0.00 ? ? ? ? ? 93 GLN A CG 10 ATOM 22084 C CD . GLN A 1 93 ? 9.179 17.028 5.687 1.00 0.00 ? ? ? ? ? 93 GLN A CD 10 ATOM 22085 O OE1 . GLN A 1 93 ? 10.047 16.284 6.112 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 10 ATOM 22086 N NE2 . GLN A 1 93 ? 9.207 18.352 5.814 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 10 ATOM 22087 H H . GLN A 1 93 ? 5.747 13.970 3.796 1.00 0.00 ? ? ? ? ? 93 GLN A H 10 ATOM 22088 H HA . GLN A 1 93 ? 8.639 14.341 3.708 1.00 0.00 ? ? ? ? ? 93 GLN A HA 10 ATOM 22089 H HB2 . GLN A 1 93 ? 6.553 15.075 5.775 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 10 ATOM 22090 H HB3 . GLN A 1 93 ? 8.213 14.818 6.274 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 10 ATOM 22091 H HG2 . GLN A 1 93 ? 8.139 16.487 3.877 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 10 ATOM 22092 H HG3 . GLN A 1 93 ? 7.104 17.171 5.115 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 10 ATOM 22093 H HE21 . GLN A 1 93 ? 8.462 18.906 5.441 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 10 ATOM 22094 H HE22 . GLN A 1 93 ? 9.973 18.793 6.281 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 10 ATOM 22095 N N . ASP A 1 94 ? 6.833 11.930 4.904 1.00 0.00 ? ? ? ? ? 94 ASP A N 10 ATOM 22096 C CA . ASP A 1 94 ? 6.849 10.570 5.415 1.00 0.00 ? ? ? ? ? 94 ASP A CA 10 ATOM 22097 C C . ASP A 1 94 ? 6.952 9.590 4.245 1.00 0.00 ? ? ? ? ? 94 ASP A C 10 ATOM 22098 O O . ASP A 1 94 ? 6.869 9.992 3.085 1.00 0.00 ? ? ? ? ? 94 ASP A O 10 ATOM 22099 C CB . ASP A 1 94 ? 5.564 10.255 6.184 1.00 0.00 ? ? ? ? ? 94 ASP A CB 10 ATOM 22100 C CG . ASP A 1 94 ? 4.416 9.713 5.330 1.00 0.00 ? ? ? ? ? 94 ASP A CG 10 ATOM 22101 O OD1 . ASP A 1 94 ? 3.890 10.504 4.518 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 10 ATOM 22102 O OD2 . ASP A 1 94 ? 4.091 8.519 5.508 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 10 ATOM 22103 H H . ASP A 1 94 ? 5.939 12.254 4.593 1.00 0.00 ? ? ? ? ? 94 ASP A H 10 ATOM 22104 H HA . ASP A 1 94 ? 7.715 10.523 6.076 1.00 0.00 ? ? ? ? ? 94 ASP A HA 10 ATOM 22105 H HB2 . ASP A 1 94 ? 5.793 9.528 6.962 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 10 ATOM 22106 H HB3 . ASP A 1 94 ? 5.227 11.163 6.685 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 10 ATOM 22107 N N . ARG A 1 95 ? 7.132 8.323 4.589 1.00 0.00 ? ? ? ? ? 95 ARG A N 10 ATOM 22108 C CA . ARG A 1 95 ? 7.247 7.283 3.581 1.00 0.00 ? ? ? ? ? 95 ARG A CA 10 ATOM 22109 C C . ARG A 1 95 ? 6.711 5.957 4.123 1.00 0.00 ? ? ? ? ? 95 ARG A C 10 ATOM 22110 O O . ARG A 1 95 ? 6.885 5.648 5.301 1.00 0.00 ? ? ? ? ? 95 ARG A O 10 ATOM 22111 C CB . ARG A 1 95 ? 8.701 7.097 3.145 1.00 0.00 ? ? ? ? ? 95 ARG A CB 10 ATOM 22112 C CG . ARG A 1 95 ? 8.804 6.103 1.987 1.00 0.00 ? ? ? ? ? 95 ARG A CG 10 ATOM 22113 C CD . ARG A 1 95 ? 9.136 6.820 0.676 1.00 0.00 ? ? ? ? ? 95 ARG A CD 10 ATOM 22114 N NE . ARG A 1 95 ? 10.575 7.163 0.638 1.00 0.00 ? ? ? ? ? 95 ARG A NE 10 ATOM 22115 C CZ . ARG A 1 95 ? 11.158 7.846 -0.357 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 10 ATOM 22116 N NH1 . ARG A 1 95 ? 10.429 8.262 -1.401 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 10 ATOM 22117 N NH2 . ARG A 1 95 ? 12.471 8.112 -0.307 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 10 ATOM 22118 H H . ARG A 1 95 ? 7.198 8.005 5.534 1.00 0.00 ? ? ? ? ? 95 ARG A H 10 ATOM 22119 H HA . ARG A 1 95 ? 6.643 7.637 2.745 1.00 0.00 ? ? ? ? ? 95 ARG A HA 10 ATOM 22120 H HB2 . ARG A 1 95 ? 9.119 8.058 2.842 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 10 ATOM 22121 H HB3 . ARG A 1 95 ? 9.295 6.742 3.987 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 10 ATOM 22122 H HG2 . ARG A 1 95 ? 9.573 5.362 2.205 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 10 ATOM 22123 H HG3 . ARG A 1 95 ? 7.862 5.564 1.881 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 10 ATOM 22124 H HD2 . ARG A 1 95 ? 8.883 6.182 -0.171 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 10 ATOM 22125 H HD3 . ARG A 1 95 ? 8.535 7.725 0.584 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 10 ATOM 22126 H HE . ARG A 1 95 ? 11.148 6.867 1.402 1.00 0.00 ? ? ? ? ? 95 ARG A HE 10 ATOM 22127 H HH11 . ARG A 1 95 ? 9.450 8.064 -1.438 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 10 ATOM 22128 H HH12 . ARG A 1 95 ? 10.865 8.772 -2.143 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 10 ATOM 22129 H HH21 . ARG A 1 95 ? 13.015 7.801 0.473 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 10 ATOM 22130 H HH22 . ARG A 1 95 ? 12.906 8.622 -1.049 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 10 ATOM 22131 N N . PHE A 1 96 ? 6.069 5.208 3.238 1.00 0.00 ? ? ? ? ? 96 PHE A N 10 ATOM 22132 C CA . PHE A 1 96 ? 5.506 3.922 3.614 1.00 0.00 ? ? ? ? ? 96 PHE A CA 10 ATOM 22133 C C . PHE A 1 96 ? 6.351 2.772 3.062 1.00 0.00 ? ? ? ? ? 96 PHE A C 10 ATOM 22134 O O . PHE A 1 96 ? 7.044 2.932 2.058 1.00 0.00 ? ? ? ? ? 96 PHE A O 10 ATOM 22135 C CB . PHE A 1 96 ? 4.106 3.851 3.001 1.00 0.00 ? ? ? ? ? 96 PHE A CB 10 ATOM 22136 C CG . PHE A 1 96 ? 3.027 4.546 3.833 1.00 0.00 ? ? ? ? ? 96 PHE A CG 10 ATOM 22137 C CD1 . PHE A 1 96 ? 2.517 3.933 4.935 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 10 ATOM 22138 C CD2 . PHE A 1 96 ? 2.577 5.777 3.471 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 10 ATOM 22139 C CE1 . PHE A 1 96 ? 1.515 4.578 5.706 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 10 ATOM 22140 C CE2 . PHE A 1 96 ? 1.575 6.423 4.242 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 10 ATOM 22141 C CZ . PHE A 1 96 ? 1.065 5.809 5.344 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 10 ATOM 22142 H H . PHE A 1 96 ? 5.932 5.467 2.282 1.00 0.00 ? ? ? ? ? 96 PHE A H 10 ATOM 22143 H HA . PHE A 1 96 ? 5.501 3.877 4.703 1.00 0.00 ? ? ? ? ? 96 PHE A HA 10 ATOM 22144 H HB2 . PHE A 1 96 ? 4.132 4.300 2.008 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 10 ATOM 22145 H HB3 . PHE A 1 96 ? 3.831 2.804 2.870 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 10 ATOM 22146 H HD1 . PHE A 1 96 ? 2.877 2.946 5.225 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 10 ATOM 22147 H HD2 . PHE A 1 96 ? 2.986 6.269 2.588 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 10 ATOM 22148 H HE1 . PHE A 1 96 ? 1.106 4.087 6.589 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 10 ATOM 22149 H HE2 . PHE A 1 96 ? 1.215 7.409 3.952 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 10 ATOM 22150 H HZ . PHE A 1 96 ? 0.296 6.305 5.937 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 10 ATOM 22151 N N . LEU A 1 97 ? 6.266 1.638 3.742 1.00 0.00 ? ? ? ? ? 97 LEU A N 10 ATOM 22152 C CA . LEU A 1 97 ? 7.014 0.462 3.332 1.00 0.00 ? ? ? ? ? 97 LEU A CA 10 ATOM 22153 C C . LEU A 1 97 ? 6.119 -0.773 3.451 1.00 0.00 ? ? ? ? ? 97 LEU A C 10 ATOM 22154 O O . LEU A 1 97 ? 5.354 -0.901 4.406 1.00 0.00 ? ? ? ? ? 97 LEU A O 10 ATOM 22155 C CB . LEU A 1 97 ? 8.319 0.354 4.123 1.00 0.00 ? ? ? ? ? 97 LEU A CB 10 ATOM 22156 C CG . LEU A 1 97 ? 9.148 -0.909 3.881 1.00 0.00 ? ? ? ? ? 97 LEU A CG 10 ATOM 22157 C CD1 . LEU A 1 97 ? 8.429 -2.148 4.419 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 10 ATOM 22158 C CD2 . LEU A 1 97 ? 9.508 -1.053 2.401 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 10 ATOM 22159 H H . LEU A 1 97 ? 5.700 1.516 4.557 1.00 0.00 ? ? ? ? ? 97 LEU A H 10 ATOM 22160 H HA . LEU A 1 97 ? 7.283 0.594 2.284 1.00 0.00 ? ? ? ? ? 97 LEU A HA 10 ATOM 22161 H HB2 . LEU A 1 97 ? 8.936 1.221 3.888 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 10 ATOM 22162 H HB3 . LEU A 1 97 ? 8.082 0.411 5.186 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 10 ATOM 22163 H HG . LEU A 1 97 ? 10.083 -0.815 4.433 1.00 0.00 ? ? ? ? ? 97 LEU A HG 10 ATOM 22164 H HD11 . LEU A 1 97 ? 7.581 -1.840 5.031 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 10 ATOM 22165 H HD12 . LEU A 1 97 ? 8.073 -2.753 3.584 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 10 ATOM 22166 H HD13 . LEU A 1 97 ? 9.120 -2.735 5.024 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 10 ATOM 22167 H HD21 . LEU A 1 97 ? 10.346 -0.396 2.166 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 10 ATOM 22168 H HD22 . LEU A 1 97 ? 9.787 -2.086 2.194 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 10 ATOM 22169 H HD23 . LEU A 1 97 ? 8.649 -0.779 1.790 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 10 ATOM 22170 N N . ILE A 1 98 ? 6.243 -1.652 2.467 1.00 0.00 ? ? ? ? ? 98 ILE A N 10 ATOM 22171 C CA . ILE A 1 98 ? 5.455 -2.872 2.449 1.00 0.00 ? ? ? ? ? 98 ILE A CA 10 ATOM 22172 C C . ILE A 1 98 ? 6.385 -4.072 2.262 1.00 0.00 ? ? ? ? ? 98 ILE A C 10 ATOM 22173 O O . ILE A 1 98 ? 7.252 -4.061 1.390 1.00 0.00 ? ? ? ? ? 98 ILE A O 10 ATOM 22174 C CB . ILE A 1 98 ? 4.350 -2.781 1.394 1.00 0.00 ? ? ? ? ? 98 ILE A CB 10 ATOM 22175 C CG1 . ILE A 1 98 ? 3.194 -1.907 1.886 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 10 ATOM 22176 C CG2 . ILE A 1 98 ? 3.877 -4.174 0.974 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 10 ATOM 22177 C CD1 . ILE A 1 98 ? 2.862 -0.814 0.869 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 10 ATOM 22178 H H . ILE A 1 98 ? 6.867 -1.541 1.693 1.00 0.00 ? ? ? ? ? 98 ILE A H 10 ATOM 22179 H HA . ILE A 1 98 ? 4.967 -2.961 3.420 1.00 0.00 ? ? ? ? ? 98 ILE A HA 10 ATOM 22180 H HB . ILE A 1 98 ? 4.763 -2.300 0.508 1.00 0.00 ? ? ? ? ? 98 ILE A HB 10 ATOM 22181 H HG12 . ILE A 1 98 ? 2.314 -2.526 2.059 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 10 ATOM 22182 H HG13 . ILE A 1 98 ? 3.457 -1.453 2.841 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 10 ATOM 22183 H HG21 . ILE A 1 98 ? 2.880 -4.103 0.539 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 10 ATOM 22184 H HG22 . ILE A 1 98 ? 4.566 -4.584 0.236 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 10 ATOM 22185 H HG23 . ILE A 1 98 ? 3.848 -4.827 1.846 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 10 ATOM 22186 H HD11 . ILE A 1 98 ? 2.477 0.063 1.390 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 10 ATOM 22187 H HD12 . ILE A 1 98 ? 3.764 -0.542 0.320 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 10 ATOM 22188 H HD13 . ILE A 1 98 ? 2.110 -1.182 0.171 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 10 ATOM 22189 N N . MET A 1 99 ? 6.173 -5.080 3.096 1.00 0.00 ? ? ? ? ? 99 MET A N 10 ATOM 22190 C CA . MET A 1 99 ? 6.982 -6.286 3.034 1.00 0.00 ? ? ? ? ? 99 MET A CA 10 ATOM 22191 C C . MET A 1 99 ? 6.161 -7.471 2.523 1.00 0.00 ? ? ? ? ? 99 MET A C 10 ATOM 22192 O O . MET A 1 99 ? 4.937 -7.481 2.644 1.00 0.00 ? ? ? ? ? 99 MET A O 10 ATOM 22193 C CB . MET A 1 99 ? 7.529 -6.606 4.427 1.00 0.00 ? ? ? ? ? 99 MET A CB 10 ATOM 22194 C CG . MET A 1 99 ? 8.436 -5.481 4.931 1.00 0.00 ? ? ? ? ? 99 MET A CG 10 ATOM 22195 S SD . MET A 1 99 ? 8.211 -5.257 6.687 1.00 0.00 ? ? ? ? ? 99 MET A SD 10 ATOM 22196 C CE . MET A 1 99 ? 8.391 -6.944 7.241 1.00 0.00 ? ? ? ? ? 99 MET A CE 10 ATOM 22197 H H . MET A 1 99 ? 5.466 -5.082 3.803 1.00 0.00 ? ? ? ? ? 99 MET A H 10 ATOM 22198 H HA . MET A 1 99 ? 7.787 -6.063 2.333 1.00 0.00 ? ? ? ? ? 99 MET A HA 10 ATOM 22199 H HB2 . MET A 1 99 ? 6.702 -6.750 5.122 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 10 ATOM 22200 H HB3 . MET A 1 99 ? 8.087 -7.542 4.396 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 10 ATOM 22201 H HG2 . MET A 1 99 ? 9.478 -5.720 4.717 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 10 ATOM 22202 H HG3 . MET A 1 99 ? 8.207 -4.554 4.405 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 10 ATOM 22203 H HE1 . MET A 1 99 ? 7.904 -7.613 6.532 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 10 ATOM 22204 H HE2 . MET A 1 99 ? 9.450 -7.194 7.307 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 10 ATOM 22205 H HE3 . MET A 1 99 ? 7.929 -7.056 8.222 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 10 ATOM 22206 N N . ALA A 1 100 ? 6.868 -8.442 1.963 1.00 0.00 ? ? ? ? ? 100 ALA A N 10 ATOM 22207 C CA . ALA A 1 100 ? 6.220 -9.629 1.433 1.00 0.00 ? ? ? ? ? 100 ALA A CA 10 ATOM 22208 C C . ALA A 1 100 ? 7.261 -10.737 1.255 1.00 0.00 ? ? ? ? ? 100 ALA A C 10 ATOM 22209 O O . ALA A 1 100 ? 8.200 -10.591 0.474 1.00 0.00 ? ? ? ? ? 100 ALA A O 10 ATOM 22210 C CB . ALA A 1 100 ? 5.508 -9.282 0.124 1.00 0.00 ? ? ? ? ? 100 ALA A CB 10 ATOM 22211 H H . ALA A 1 100 ? 7.863 -8.426 1.869 1.00 0.00 ? ? ? ? ? 100 ALA A H 10 ATOM 22212 H HA . ALA A 1 100 ? 5.476 -9.955 2.161 1.00 0.00 ? ? ? ? ? 100 ALA A HA 10 ATOM 22213 H HB1 . ALA A 1 100 ? 4.431 -9.381 0.258 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 10 ATOM 22214 H HB2 . ALA A 1 100 ? 5.746 -8.256 -0.158 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 10 ATOM 22215 H HB3 . ALA A 1 100 ? 5.840 -9.961 -0.661 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 10 ATOM 22216 N N . ALA A 1 101 ? 7.059 -11.819 1.992 1.00 0.00 ? ? ? ? ? 101 ALA A N 10 ATOM 22217 C CA . ALA A 1 101 ? 7.968 -12.950 1.926 1.00 0.00 ? ? ? ? ? 101 ALA A CA 10 ATOM 22218 C C . ALA A 1 101 ? 7.163 -14.234 1.711 1.00 0.00 ? ? ? ? ? 101 ALA A C 10 ATOM 22219 O O . ALA A 1 101 ? 6.157 -14.460 2.382 1.00 0.00 ? ? ? ? ? 101 ALA A O 10 ATOM 22220 C CB . ALA A 1 101 ? 8.816 -13.000 3.198 1.00 0.00 ? ? ? ? ? 101 ALA A CB 10 ATOM 22221 H H . ALA A 1 101 ? 6.292 -11.929 2.625 1.00 0.00 ? ? ? ? ? 101 ALA A H 10 ATOM 22222 H HA . ALA A 1 101 ? 8.627 -12.797 1.071 1.00 0.00 ? ? ? ? ? 101 ALA A HA 10 ATOM 22223 H HB1 . ALA A 1 101 ? 8.342 -12.399 3.974 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 10 ATOM 22224 H HB2 . ALA A 1 101 ? 8.901 -14.032 3.538 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 10 ATOM 22225 H HB3 . ALA A 1 101 ? 9.809 -12.603 2.988 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 10 ATOM 22226 N N . GLU A 1 102 ? 7.636 -15.041 0.773 1.00 0.00 ? ? ? ? ? 102 GLU A N 10 ATOM 22227 C CA . GLU A 1 102 ? 6.974 -16.296 0.461 1.00 0.00 ? ? ? ? ? 102 GLU A CA 10 ATOM 22228 C C . GLU A 1 102 ? 7.157 -17.292 1.608 1.00 0.00 ? ? ? ? ? 102 GLU A C 10 ATOM 22229 O O . GLU A 1 102 ? 8.276 -17.522 2.063 1.00 0.00 ? ? ? ? ? 102 GLU A O 10 ATOM 22230 C CB . GLU A 1 102 ? 7.490 -16.876 -0.856 1.00 0.00 ? ? ? ? ? 102 GLU A CB 10 ATOM 22231 C CG . GLU A 1 102 ? 6.349 -17.493 -1.668 1.00 0.00 ? ? ? ? ? 102 GLU A CG 10 ATOM 22232 C CD . GLU A 1 102 ? 6.815 -18.753 -2.400 1.00 0.00 ? ? ? ? ? 102 GLU A CD 10 ATOM 22233 O OE1 . GLU A 1 102 ? 6.478 -18.872 -3.598 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 10 ATOM 22234 O OE2 . GLU A 1 102 ? 7.499 -19.569 -1.745 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 10 ATOM 22235 H H . GLU A 1 102 ? 8.455 -14.850 0.231 1.00 0.00 ? ? ? ? ? 102 GLU A H 10 ATOM 22236 H HA . GLU A 1 102 ? 5.918 -16.047 0.353 1.00 0.00 ? ? ? ? ? 102 GLU A HA 10 ATOM 22237 H HB2 . GLU A 1 102 ? 7.973 -16.092 -1.439 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 10 ATOM 22238 H HB3 . GLU A 1 102 ? 8.247 -17.634 -0.653 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 10 ATOM 22239 H HG2 . GLU A 1 102 ? 5.518 -17.738 -1.007 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 10 ATOM 22240 H HG3 . GLU A 1 102 ? 5.978 -16.766 -2.390 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 10 ATOM 22241 N N . MET A 1 103 ? 6.040 -17.856 2.043 1.00 0.00 ? ? ? ? ? 103 MET A N 10 ATOM 22242 C CA . MET A 1 103 ? 6.063 -18.822 3.129 1.00 0.00 ? ? ? ? ? 103 MET A CA 10 ATOM 22243 C C . MET A 1 103 ? 6.063 -20.254 2.589 1.00 0.00 ? ? ? ? ? 103 MET A C 10 ATOM 22244 O O . MET A 1 103 ? 5.894 -20.469 1.389 1.00 0.00 ? ? ? ? ? 103 MET A O 10 ATOM 22245 C CB . MET A 1 103 ? 4.840 -18.614 4.024 1.00 0.00 ? ? ? ? ? 103 MET A CB 10 ATOM 22246 C CG . MET A 1 103 ? 5.069 -17.463 5.006 1.00 0.00 ? ? ? ? ? 103 MET A CG 10 ATOM 22247 S SD . MET A 1 103 ? 3.520 -16.981 5.752 1.00 0.00 ? ? ? ? ? 103 MET A SD 10 ATOM 22248 C CE . MET A 1 103 ? 3.801 -17.526 7.428 1.00 0.00 ? ? ? ? ? 103 MET A CE 10 ATOM 22249 H H . MET A 1 103 ? 5.133 -17.664 1.668 1.00 0.00 ? ? ? ? ? 103 MET A H 10 ATOM 22250 H HA . MET A 1 103 ? 6.989 -18.631 3.671 1.00 0.00 ? ? ? ? ? 103 MET A HA 10 ATOM 22251 H HB2 . MET A 1 103 ? 3.966 -18.403 3.408 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 10 ATOM 22252 H HB3 . MET A 1 103 ? 4.628 -19.531 4.575 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 10 ATOM 22253 H HG2 . MET A 1 103 ? 5.774 -17.768 5.778 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 10 ATOM 22254 H HG3 . MET A 1 103 ? 5.512 -16.614 4.487 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 10 ATOM 22255 H HE1 . MET A 1 103 ? 2.843 -17.688 7.922 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 10 ATOM 22256 H HE2 . MET A 1 103 ? 4.367 -18.457 7.418 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 10 ATOM 22257 H HE3 . MET A 1 103 ? 4.364 -16.765 7.968 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 10 ATOM 22258 N N . GLU A 1 104 ? 6.255 -21.196 3.500 1.00 0.00 ? ? ? ? ? 104 GLU A N 10 ATOM 22259 C CA . GLU A 1 104 ? 6.279 -22.601 3.130 1.00 0.00 ? ? ? ? ? 104 GLU A CA 10 ATOM 22260 C C . GLU A 1 104 ? 4.861 -23.100 2.847 1.00 0.00 ? ? ? ? ? 104 GLU A C 10 ATOM 22261 O O . GLU A 1 104 ? 3.922 -22.308 2.782 1.00 0.00 ? ? ? ? ? 104 GLU A O 10 ATOM 22262 C CB . GLU A 1 104 ? 6.949 -23.443 4.218 1.00 0.00 ? ? ? ? ? 104 GLU A CB 10 ATOM 22263 C CG . GLU A 1 104 ? 8.467 -23.253 4.201 1.00 0.00 ? ? ? ? ? 104 GLU A CG 10 ATOM 22264 C CD . GLU A 1 104 ? 9.139 -24.291 3.299 1.00 0.00 ? ? ? ? ? 104 GLU A CD 10 ATOM 22265 O OE1 . GLU A 1 104 ? 10.115 -24.910 3.774 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 10 ATOM 22266 O OE2 . GLU A 1 104 ? 8.661 -24.442 2.154 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 10 ATOM 22267 H H . GLU A 1 104 ? 6.392 -21.013 4.474 1.00 0.00 ? ? ? ? ? 104 GLU A H 10 ATOM 22268 H HA . GLU A 1 104 ? 6.878 -22.651 2.221 1.00 0.00 ? ? ? ? ? 104 GLU A HA 10 ATOM 22269 H HB2 . GLU A 1 104 ? 6.556 -23.162 5.195 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 10 ATOM 22270 H HB3 . GLU A 1 104 ? 6.709 -24.495 4.069 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 10 ATOM 22271 H HG2 . GLU A 1 104 ? 8.708 -22.250 3.849 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 10 ATOM 22272 H HG3 . GLU A 1 104 ? 8.860 -23.339 5.214 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 10 ATOM 22273 N N . GLN A 1 105 ? 4.750 -24.410 2.686 1.00 0.00 ? ? ? ? ? 105 GLN A N 10 ATOM 22274 C CA . GLN A 1 105 ? 3.462 -25.024 2.411 1.00 0.00 ? ? ? ? ? 105 GLN A CA 10 ATOM 22275 C C . GLN A 1 105 ? 2.411 -24.518 3.401 1.00 0.00 ? ? ? ? ? 105 GLN A C 10 ATOM 22276 O O . GLN A 1 105 ? 1.814 -23.463 3.192 1.00 0.00 ? ? ? ? ? 105 GLN A O 10 ATOM 22277 C CB . GLN A 1 105 ? 3.562 -26.550 2.451 1.00 0.00 ? ? ? ? ? 105 GLN A CB 10 ATOM 22278 C CG . GLN A 1 105 ? 4.353 -27.079 1.253 1.00 0.00 ? ? ? ? ? 105 GLN A CG 10 ATOM 22279 C CD . GLN A 1 105 ? 4.077 -28.567 1.027 1.00 0.00 ? ? ? ? ? 105 GLN A CD 10 ATOM 22280 O OE1 . GLN A 1 105 ? 3.790 -29.318 1.945 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 10 ATOM 22281 N NE2 . GLN A 1 105 ? 4.179 -28.950 -0.243 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 10 ATOM 22282 H H . GLN A 1 105 ? 5.519 -25.048 2.741 1.00 0.00 ? ? ? ? ? 105 GLN A H 10 ATOM 22283 H HA . GLN A 1 105 ? 3.201 -24.710 1.401 1.00 0.00 ? ? ? ? ? 105 GLN A HA 10 ATOM 22284 H HB2 . GLN A 1 105 ? 4.046 -26.863 3.377 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 10 ATOM 22285 H HB3 . GLN A 1 105 ? 2.563 -26.984 2.451 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 10 ATOM 22286 H HG2 . GLN A 1 105 ? 4.085 -26.516 0.359 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 10 ATOM 22287 H HG3 . GLN A 1 105 ? 5.419 -26.925 1.419 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 10 ATOM 22288 H HE21 . GLN A 1 105 ? 4.418 -28.283 -0.948 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 10 ATOM 22289 H HE22 . GLN A 1 105 ? 4.017 -29.905 -0.492 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 10 ATOM 22290 N N . SER A 1 106 ? 2.216 -25.295 4.457 1.00 0.00 ? ? ? ? ? 106 SER A N 10 ATOM 22291 C CA . SER A 1 106 ? 1.247 -24.938 5.479 1.00 0.00 ? ? ? ? ? 106 SER A CA 10 ATOM 22292 C C . SER A 1 106 ? 1.928 -24.135 6.588 1.00 0.00 ? ? ? ? ? 106 SER A C 10 ATOM 22293 O O . SER A 1 106 ? 2.687 -24.687 7.383 1.00 0.00 ? ? ? ? ? 106 SER A O 10 ATOM 22294 C CB . SER A 1 106 ? 0.576 -26.184 6.061 1.00 0.00 ? ? ? ? ? 106 SER A CB 10 ATOM 22295 O OG . SER A 1 106 ? -0.671 -26.463 5.430 1.00 0.00 ? ? ? ? ? 106 SER A OG 10 ATOM 22296 H H . SER A 1 106 ? 2.705 -26.151 4.619 1.00 0.00 ? ? ? ? ? 106 SER A H 10 ATOM 22297 H HA . SER A 1 106 ? 0.500 -24.329 4.969 1.00 0.00 ? ? ? ? ? 106 SER A HA 10 ATOM 22298 H HB2 . SER A 1 106 ? 1.241 -27.040 5.946 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 10 ATOM 22299 H HB3 . SER A 1 106 ? 0.418 -26.045 7.130 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 10 ATOM 22300 H HG . SER A 1 106 ? -1.035 -25.632 5.010 1.00 0.00 ? ? ? ? ? 106 SER A HG 10 ATOM 22301 N N . SER A 1 107 ? 1.633 -22.843 6.608 1.00 0.00 ? ? ? ? ? 107 SER A N 10 ATOM 22302 C CA . SER A 1 107 ? 2.207 -21.959 7.606 1.00 0.00 ? ? ? ? ? 107 SER A CA 10 ATOM 22303 C C . SER A 1 107 ? 1.099 -21.168 8.305 1.00 0.00 ? ? ? ? ? 107 SER A C 10 ATOM 22304 O O . SER A 1 107 ? 0.292 -20.512 7.650 1.00 0.00 ? ? ? ? ? 107 SER A O 10 ATOM 22305 C CB . SER A 1 107 ? 3.224 -21.004 6.977 1.00 0.00 ? ? ? ? ? 107 SER A CB 10 ATOM 22306 O OG . SER A 1 107 ? 4.207 -21.698 6.214 1.00 0.00 ? ? ? ? ? 107 SER A OG 10 ATOM 22307 H H . SER A 1 107 ? 1.014 -22.402 5.957 1.00 0.00 ? ? ? ? ? 107 SER A H 10 ATOM 22308 H HA . SER A 1 107 ? 2.715 -22.614 8.314 1.00 0.00 ? ? ? ? ? 107 SER A HA 10 ATOM 22309 H HB2 . SER A 1 107 ? 2.704 -20.292 6.336 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 10 ATOM 22310 H HB3 . SER A 1 107 ? 3.714 -20.428 7.762 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 10 ATOM 22311 H HG . SER A 1 107 ? 3.794 -22.488 5.761 1.00 0.00 ? ? ? ? ? 107 SER A HG 10 ATOM 22312 N N . GLY A 1 108 ? 1.096 -21.258 9.627 1.00 0.00 ? ? ? ? ? 108 GLY A N 10 ATOM 22313 C CA . GLY A 1 108 ? 0.100 -20.559 10.422 1.00 0.00 ? ? ? ? ? 108 GLY A CA 10 ATOM 22314 C C . GLY A 1 108 ? 0.192 -19.047 10.211 1.00 0.00 ? ? ? ? ? 108 GLY A C 10 ATOM 22315 O O . GLY A 1 108 ? 1.273 -18.468 10.303 1.00 0.00 ? ? ? ? ? 108 GLY A O 10 ATOM 22316 H H . GLY A 1 108 ? 1.756 -21.794 10.153 1.00 0.00 ? ? ? ? ? 108 GLY A H 10 ATOM 22317 H HA2 . GLY A 1 108 ? -0.896 -20.908 10.152 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 10 ATOM 22318 H HA3 . GLY A 1 108 ? 0.244 -20.792 11.477 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 10 ATOM 22319 N N . THR A 1 109 ? -0.957 -18.450 9.931 1.00 0.00 ? ? ? ? ? 109 THR A N 10 ATOM 22320 C CA . THR A 1 109 ? -1.020 -17.016 9.706 1.00 0.00 ? ? ? ? ? 109 THR A CA 10 ATOM 22321 C C . THR A 1 109 ? -1.481 -16.296 10.975 1.00 0.00 ? ? ? ? ? 109 THR A C 10 ATOM 22322 O O . THR A 1 109 ? -2.464 -15.557 10.951 1.00 0.00 ? ? ? ? ? 109 THR A O 10 ATOM 22323 C CB . THR A 1 109 ? -1.930 -16.766 8.501 1.00 0.00 ? ? ? ? ? 109 THR A CB 10 ATOM 22324 O OG1 . THR A 1 109 ? -3.161 -17.386 8.861 1.00 0.00 ? ? ? ? ? 109 THR A OG1 10 ATOM 22325 C CG2 . THR A 1 109 ? -1.477 -17.532 7.256 1.00 0.00 ? ? ? ? ? 109 THR A CG2 10 ATOM 22326 H H . THR A 1 109 ? -1.832 -18.928 9.858 1.00 0.00 ? ? ? ? ? 109 THR A H 10 ATOM 22327 H HA . THR A 1 109 ? -0.015 -16.659 9.483 1.00 0.00 ? ? ? ? ? 109 THR A HA 10 ATOM 22328 H HB . THR A 1 109 ? -2.015 -15.700 8.292 1.00 0.00 ? ? ? ? ? 109 THR A HB 10 ATOM 22329 H HG1 . THR A 1 109 ? -3.920 -16.944 8.383 1.00 0.00 ? ? ? ? ? 109 THR A HG1 10 ATOM 22330 H HG21 . THR A 1 109 ? -1.889 -17.056 6.367 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 10 ATOM 22331 H HG22 . THR A 1 109 ? -0.388 -17.525 7.201 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 10 ATOM 22332 H HG23 . THR A 1 109 ? -1.831 -18.561 7.314 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 10 ATOM 22333 N N . GLY A 1 110 ? -0.749 -16.537 12.052 1.00 0.00 ? ? ? ? ? 110 GLY A N 10 ATOM 22334 C CA . GLY A 1 110 ? -1.070 -15.922 13.328 1.00 0.00 ? ? ? ? ? 110 GLY A CA 10 ATOM 22335 C C . GLY A 1 110 ? -0.018 -14.880 13.715 1.00 0.00 ? ? ? ? ? 110 GLY A C 10 ATOM 22336 O O . GLY A 1 110 ? 0.896 -14.599 12.941 1.00 0.00 ? ? ? ? ? 110 GLY A O 10 ATOM 22337 H H . GLY A 1 110 ? 0.049 -17.140 12.063 1.00 0.00 ? ? ? ? ? 110 GLY A H 10 ATOM 22338 H HA2 . GLY A 1 110 ? -2.051 -15.450 13.272 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 10 ATOM 22339 H HA3 . GLY A 1 110 ? -1.129 -16.688 14.101 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 10 ATOM 22340 N N . PRO A 1 111 ? -0.187 -14.321 14.943 1.00 0.00 ? ? ? ? ? 111 PRO A N 10 ATOM 22341 C CA . PRO A 1 111 ? 0.737 -13.316 15.441 1.00 0.00 ? ? ? ? ? 111 PRO A CA 10 ATOM 22342 C C . PRO A 1 111 ? 2.059 -13.954 15.875 1.00 0.00 ? ? ? ? ? 111 PRO A C 10 ATOM 22343 O O . PRO A 1 111 ? 3.059 -13.260 16.049 1.00 0.00 ? ? ? ? ? 111 PRO A O 10 ATOM 22344 C CB . PRO A 1 111 ? 0.001 -12.638 16.585 1.00 0.00 ? ? ? ? ? 111 PRO A CB 10 ATOM 22345 C CG . PRO A 1 111 ? -1.114 -13.590 16.986 1.00 0.00 ? ? ? ? ? 111 PRO A CG 10 ATOM 22346 C CD . PRO A 1 111 ? -1.258 -14.629 15.886 1.00 0.00 ? ? ? ? ? 111 PRO A CD 10 ATOM 22347 H HA . PRO A 1 111 ? 0.971 -12.669 14.716 1.00 0.00 ? ? ? ? ? 111 PRO A HA 10 ATOM 22348 H HB2 . PRO A 1 111 ? 0.672 -12.448 17.423 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 10 ATOM 22349 H HB3 . PRO A 1 111 ? -0.401 -11.674 16.274 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 10 ATOM 22350 H HG2 . PRO A 1 111 ? -0.883 -14.070 17.937 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 10 ATOM 22351 H HG3 . PRO A 1 111 ? -2.049 -13.047 17.123 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 10 ATOM 22352 H HD2 . PRO A 1 111 ? -1.159 -15.640 16.281 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 10 ATOM 22353 H HD3 . PRO A 1 111 ? -2.236 -14.568 15.409 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 10 ATOM 22354 N N . ALA A 1 112 ? 2.020 -15.268 16.037 1.00 0.00 ? ? ? ? ? 112 ALA A N 10 ATOM 22355 C CA . ALA A 1 112 ? 3.202 -16.007 16.447 1.00 0.00 ? ? ? ? ? 112 ALA A CA 10 ATOM 22356 C C . ALA A 1 112 ? 3.952 -16.491 15.204 1.00 0.00 ? ? ? ? ? 112 ALA A C 10 ATOM 22357 O O . ALA A 1 112 ? 5.034 -15.993 14.895 1.00 0.00 ? ? ? ? ? 112 ALA A O 10 ATOM 22358 C CB . ALA A 1 112 ? 2.790 -17.160 17.365 1.00 0.00 ? ? ? ? ? 112 ALA A CB 10 ATOM 22359 H H . ALA A 1 112 ? 1.202 -15.825 15.893 1.00 0.00 ? ? ? ? ? 112 ALA A H 10 ATOM 22360 H HA . ALA A 1 112 ? 3.842 -15.325 17.006 1.00 0.00 ? ? ? ? ? 112 ALA A HA 10 ATOM 22361 H HB1 . ALA A 1 112 ? 3.659 -17.509 17.922 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 10 ATOM 22362 H HB2 . ALA A 1 112 ? 2.026 -16.815 18.061 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 10 ATOM 22363 H HB3 . ALA A 1 112 ? 2.392 -17.978 16.764 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 10 ATOM 22364 N N . GLU A 1 113 ? 3.348 -17.454 14.525 1.00 0.00 ? ? ? ? ? 113 GLU A N 10 ATOM 22365 C CA . GLU A 1 113 ? 3.946 -18.010 13.323 1.00 0.00 ? ? ? ? ? 113 GLU A CA 10 ATOM 22366 C C . GLU A 1 113 ? 4.649 -16.912 12.523 1.00 0.00 ? ? ? ? ? 113 GLU A C 10 ATOM 22367 O O . GLU A 1 113 ? 5.785 -17.088 12.085 1.00 0.00 ? ? ? ? ? 113 GLU A O 10 ATOM 22368 C CB . GLU A 1 113 ? 2.897 -18.725 12.469 1.00 0.00 ? ? ? ? ? 113 GLU A CB 10 ATOM 22369 C CG . GLU A 1 113 ? 2.614 -20.129 13.008 1.00 0.00 ? ? ? ? ? 113 GLU A CG 10 ATOM 22370 C CD . GLU A 1 113 ? 3.211 -21.198 12.091 1.00 0.00 ? ? ? ? ? 113 GLU A CD 10 ATOM 22371 O OE1 . GLU A 1 113 ? 2.508 -22.207 11.862 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 10 ATOM 22372 O OE2 . GLU A 1 113 ? 4.357 -20.984 11.639 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 10 ATOM 22373 H H . GLU A 1 113 ? 2.468 -17.854 14.783 1.00 0.00 ? ? ? ? ? 113 GLU A H 10 ATOM 22374 H HA . GLU A 1 113 ? 4.677 -18.739 13.673 1.00 0.00 ? ? ? ? ? 113 GLU A HA 10 ATOM 22375 H HB2 . GLU A 1 113 ? 1.975 -18.144 12.457 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 10 ATOM 22376 H HB3 . GLU A 1 113 ? 3.245 -18.791 11.438 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 10 ATOM 22377 H HG2 . GLU A 1 113 ? 3.033 -20.229 14.009 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 10 ATOM 22378 H HG3 . GLU A 1 113 ? 1.538 -20.279 13.095 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 10 ATOM 22379 N N . LEU A 1 114 ? 3.943 -15.803 12.355 1.00 0.00 ? ? ? ? ? 114 LEU A N 10 ATOM 22380 C CA . LEU A 1 114 ? 4.485 -14.676 11.615 1.00 0.00 ? ? ? ? ? 114 LEU A CA 10 ATOM 22381 C C . LEU A 1 114 ? 5.737 -14.159 12.327 1.00 0.00 ? ? ? ? ? 114 LEU A C 10 ATOM 22382 O O . LEU A 1 114 ? 6.842 -14.250 11.793 1.00 0.00 ? ? ? ? ? 114 LEU A O 10 ATOM 22383 C CB . LEU A 1 114 ? 3.412 -13.606 11.405 1.00 0.00 ? ? ? ? ? 114 LEU A CB 10 ATOM 22384 C CG . LEU A 1 114 ? 2.233 -14.005 10.515 1.00 0.00 ? ? ? ? ? 114 LEU A CG 10 ATOM 22385 C CD1 . LEU A 1 114 ? 1.170 -12.906 10.488 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 10 ATOM 22386 C CD2 . LEU A 1 114 ? 2.708 -14.378 9.110 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 10 ATOM 22387 H H . LEU A 1 114 ? 3.020 -15.668 12.714 1.00 0.00 ? ? ? ? ? 114 LEU A H 10 ATOM 22388 H HA . LEU A 1 114 ? 4.774 -15.041 10.630 1.00 0.00 ? ? ? ? ? 114 LEU A HA 10 ATOM 22389 H HB2 . LEU A 1 114 ? 3.022 -13.314 12.380 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 10 ATOM 22390 H HB3 . LEU A 1 114 ? 3.885 -12.724 10.974 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 10 ATOM 22391 H HG . LEU A 1 114 ? 1.767 -14.893 10.943 1.00 0.00 ? ? ? ? ? 114 LEU A HG 10 ATOM 22392 H HD11 . LEU A 1 114 ? 0.403 -13.160 9.756 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 10 ATOM 22393 H HD12 . LEU A 1 114 ? 0.715 -12.815 11.474 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 10 ATOM 22394 H HD13 . LEU A 1 114 ? 1.634 -11.958 10.214 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 10 ATOM 22395 H HD21 . LEU A 1 114 ? 3.444 -15.180 9.176 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 10 ATOM 22396 H HD22 . LEU A 1 114 ? 1.858 -14.713 8.515 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 10 ATOM 22397 H HD23 . LEU A 1 114 ? 3.162 -13.507 8.637 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 10 ATOM 22398 N N . SER A 1 115 ? 5.523 -13.627 13.522 1.00 0.00 ? ? ? ? ? 115 SER A N 10 ATOM 22399 C CA . SER A 1 115 ? 6.620 -13.096 14.312 1.00 0.00 ? ? ? ? ? 115 SER A CA 10 ATOM 22400 C C . SER A 1 115 ? 7.858 -13.981 14.152 1.00 0.00 ? ? ? ? ? 115 SER A C 10 ATOM 22401 O O . SER A 1 115 ? 8.978 -13.480 14.074 1.00 0.00 ? ? ? ? ? 115 SER A O 10 ATOM 22402 C CB . SER A 1 115 ? 6.233 -12.986 15.788 1.00 0.00 ? ? ? ? ? 115 SER A CB 10 ATOM 22403 O OG . SER A 1 115 ? 7.017 -12.013 16.474 1.00 0.00 ? ? ? ? ? 115 SER A OG 10 ATOM 22404 H H . SER A 1 115 ? 4.622 -13.557 13.949 1.00 0.00 ? ? ? ? ? 115 SER A H 10 ATOM 22405 H HA . SER A 1 115 ? 6.809 -12.100 13.911 1.00 0.00 ? ? ? ? ? 115 SER A HA 10 ATOM 22406 H HB2 . SER A 1 115 ? 5.178 -12.724 15.868 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 10 ATOM 22407 H HB3 . SER A 1 115 ? 6.358 -13.956 16.269 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 10 ATOM 22408 H HG . SER A 1 115 ? 7.364 -11.335 15.827 1.00 0.00 ? ? ? ? ? 115 SER A HG 10 ATOM 22409 N N . GLN A 1 116 ? 7.613 -15.283 14.107 1.00 0.00 ? ? ? ? ? 116 GLN A N 10 ATOM 22410 C CA . GLN A 1 116 ? 8.693 -16.243 13.958 1.00 0.00 ? ? ? ? ? 116 GLN A CA 10 ATOM 22411 C C . GLN A 1 116 ? 9.213 -16.238 12.519 1.00 0.00 ? ? ? ? ? 116 GLN A C 10 ATOM 22412 O O . GLN A 1 116 ? 10.411 -16.083 12.289 1.00 0.00 ? ? ? ? ? 116 GLN A O 10 ATOM 22413 C CB . GLN A 1 116 ? 8.242 -17.645 14.373 1.00 0.00 ? ? ? ? ? 116 GLN A CB 10 ATOM 22414 C CG . GLN A 1 116 ? 7.825 -17.673 15.845 1.00 0.00 ? ? ? ? ? 116 GLN A CG 10 ATOM 22415 C CD . GLN A 1 116 ? 8.829 -18.466 16.684 1.00 0.00 ? ? ? ? ? 116 GLN A CD 10 ATOM 22416 O OE1 . GLN A 1 116 ? 9.970 -18.074 16.867 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 10 ATOM 22417 N NE2 . GLN A 1 116 ? 8.343 -19.599 17.182 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 10 ATOM 22418 H H . GLN A 1 116 ? 6.698 -15.682 14.171 1.00 0.00 ? ? ? ? ? 116 GLN A H 10 ATOM 22419 H HA . GLN A 1 116 ? 9.477 -15.904 14.636 1.00 0.00 ? ? ? ? ? 116 GLN A HA 10 ATOM 22420 H HB2 . GLN A 1 116 ? 7.407 -17.962 13.749 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 10 ATOM 22421 H HB3 . GLN A 1 116 ? 9.052 -18.355 14.207 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 10 ATOM 22422 H HG2 . GLN A 1 116 ? 7.751 -16.654 16.226 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 10 ATOM 22423 H HG3 . GLN A 1 116 ? 6.835 -18.120 15.938 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 10 ATOM 22424 H HE21 . GLN A 1 116 ? 7.397 -19.863 16.994 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 10 ATOM 22425 H HE22 . GLN A 1 116 ? 8.924 -20.187 17.745 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 10 ATOM 22426 N N . PHE A 1 117 ? 8.286 -16.409 11.588 1.00 0.00 ? ? ? ? ? 117 PHE A N 10 ATOM 22427 C CA . PHE A 1 117 ? 8.635 -16.426 10.178 1.00 0.00 ? ? ? ? ? 117 PHE A CA 10 ATOM 22428 C C . PHE A 1 117 ? 9.314 -15.118 9.766 1.00 0.00 ? ? ? ? ? 117 PHE A C 10 ATOM 22429 O O . PHE A 1 117 ? 10.108 -15.096 8.826 1.00 0.00 ? ? ? ? ? 117 PHE A O 10 ATOM 22430 C CB . PHE A 1 117 ? 7.329 -16.577 9.395 1.00 0.00 ? ? ? ? ? 117 PHE A CB 10 ATOM 22431 C CG . PHE A 1 117 ? 7.511 -16.575 7.876 1.00 0.00 ? ? ? ? ? 117 PHE A CG 10 ATOM 22432 C CD1 . PHE A 1 117 ? 7.189 -15.468 7.154 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 10 ATOM 22433 C CD2 . PHE A 1 117 ? 7.992 -17.681 7.247 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 10 ATOM 22434 C CE1 . PHE A 1 117 ? 7.358 -15.466 5.744 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 10 ATOM 22435 C CE2 . PHE A 1 117 ? 8.161 -17.679 5.837 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 10 ATOM 22436 C CZ . PHE A 1 117 ? 7.840 -16.572 5.116 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 10 ATOM 22437 H H . PHE A 1 117 ? 7.313 -16.534 11.784 1.00 0.00 ? ? ? ? ? 117 PHE A H 10 ATOM 22438 H HA . PHE A 1 117 ? 9.325 -17.255 10.026 1.00 0.00 ? ? ? ? ? 117 PHE A HA 10 ATOM 22439 H HB2 . PHE A 1 117 ? 6.845 -17.508 9.692 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 10 ATOM 22440 H HB3 . PHE A 1 117 ? 6.656 -15.766 9.672 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 10 ATOM 22441 H HD1 . PHE A 1 117 ? 6.803 -14.582 7.658 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 10 ATOM 22442 H HD2 . PHE A 1 117 ? 8.250 -18.568 7.826 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 10 ATOM 22443 H HE1 . PHE A 1 117 ? 7.100 -14.579 5.166 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 10 ATOM 22444 H HE2 . PHE A 1 117 ? 8.547 -18.565 5.334 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 10 ATOM 22445 H HZ . PHE A 1 117 ? 7.969 -16.570 4.033 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 10 ATOM 22446 N N . TRP A 1 118 ? 8.978 -14.060 10.489 1.00 0.00 ? ? ? ? ? 118 TRP A N 10 ATOM 22447 C CA . TRP A 1 118 ? 9.545 -12.752 10.210 1.00 0.00 ? ? ? ? ? 118 TRP A CA 10 ATOM 22448 C C . TRP A 1 118 ? 10.912 -12.674 10.893 1.00 0.00 ? ? ? ? ? 118 TRP A C 10 ATOM 22449 O O . TRP A 1 118 ? 11.708 -11.784 10.597 1.00 0.00 ? ? ? ? ? 118 TRP A O 10 ATOM 22450 C CB . TRP A 1 118 ? 8.594 -11.637 10.648 1.00 0.00 ? ? ? ? ? 118 TRP A CB 10 ATOM 22451 C CG . TRP A 1 118 ? 7.485 -11.333 9.640 1.00 0.00 ? ? ? ? ? 118 TRP A CG 10 ATOM 22452 C CD1 . TRP A 1 118 ? 6.166 -11.529 9.779 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 10 ATOM 22453 C CD2 . TRP A 1 118 ? 7.652 -10.768 8.322 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 10 ATOM 22454 N NE1 . TRP A 1 118 ? 5.474 -11.132 8.653 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 10 ATOM 22455 C CE2 . TRP A 1 118 ? 6.406 -10.655 7.739 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 10 ATOM 22456 C CE3 . TRP A 1 118 ? 8.817 -10.365 7.646 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 10 ATOM 22457 C CZ2 . TRP A 1 118 ? 6.206 -10.140 6.452 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 10 ATOM 22458 C CZ3 . TRP A 1 118 ? 8.600 -9.853 6.361 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 10 ATOM 22459 C CH2 . TRP A 1 118 ? 7.352 -9.732 5.760 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 10 ATOM 22460 H H . TRP A 1 118 ? 8.332 -14.087 11.251 1.00 0.00 ? ? ? ? ? 118 TRP A H 10 ATOM 22461 H HA . TRP A 1 118 ? 9.662 -12.663 9.130 1.00 0.00 ? ? ? ? ? 118 TRP A HA 10 ATOM 22462 H HB2 . TRP A 1 118 ? 8.140 -11.914 11.600 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 10 ATOM 22463 H HB3 . TRP A 1 118 ? 9.171 -10.729 10.823 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 10 ATOM 22464 H HD1 . TRP A 1 118 ? 5.699 -11.948 10.670 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 10 ATOM 22465 H HE1 . TRP A 1 118 ? 4.395 -11.184 8.507 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 10 ATOM 22466 H HE3 . TRP A 1 118 ? 9.811 -10.443 8.085 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 10 ATOM 22467 H HZ2 . TRP A 1 118 ? 5.211 -10.061 6.014 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 10 ATOM 22468 H HZ3 . TRP A 1 118 ? 9.470 -9.525 5.792 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 10 ATOM 22469 H HH2 . TRP A 1 118 ? 7.267 -9.323 4.753 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 10 ATOM 22470 N N . LYS A 1 119 ? 11.143 -13.619 11.793 1.00 0.00 ? ? ? ? ? 119 LYS A N 10 ATOM 22471 C CA . LYS A 1 119 ? 12.400 -13.668 12.520 1.00 0.00 ? ? ? ? ? 119 LYS A CA 10 ATOM 22472 C C . LYS A 1 119 ? 13.361 -14.621 11.805 1.00 0.00 ? ? ? ? ? 119 LYS A C 10 ATOM 22473 O O . LYS A 1 119 ? 14.573 -14.548 12.001 1.00 0.00 ? ? ? ? ? 119 LYS A O 10 ATOM 22474 C CB . LYS A 1 119 ? 12.157 -14.027 13.987 1.00 0.00 ? ? ? ? ? 119 LYS A CB 10 ATOM 22475 C CG . LYS A 1 119 ? 13.218 -15.005 14.496 1.00 0.00 ? ? ? ? ? 119 LYS A CG 10 ATOM 22476 C CD . LYS A 1 119 ? 12.926 -16.429 14.020 1.00 0.00 ? ? ? ? ? 119 LYS A CD 10 ATOM 22477 C CE . LYS A 1 119 ? 13.408 -17.459 15.043 1.00 0.00 ? ? ? ? ? 119 LYS A CE 10 ATOM 22478 N NZ . LYS A 1 119 ? 14.886 -17.539 15.041 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 10 ATOM 22479 H H . LYS A 1 119 ? 10.491 -14.339 12.027 1.00 0.00 ? ? ? ? ? 119 LYS A H 10 ATOM 22480 H HA . LYS A 1 119 ? 12.829 -12.666 12.500 1.00 0.00 ? ? ? ? ? 119 LYS A HA 10 ATOM 22481 H HB2 . LYS A 1 119 ? 12.170 -13.122 14.594 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 10 ATOM 22482 H HB3 . LYS A 1 119 ? 11.167 -14.470 14.098 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 10 ATOM 22483 H HG2 . LYS A 1 119 ? 14.202 -14.695 14.143 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 10 ATOM 22484 H HG3 . LYS A 1 119 ? 13.248 -14.980 15.585 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 10 ATOM 22485 H HD2 . LYS A 1 119 ? 11.855 -16.549 13.856 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 10 ATOM 22486 H HD3 . LYS A 1 119 ? 13.416 -16.604 13.063 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 10 ATOM 22487 H HE2 . LYS A 1 119 ? 13.055 -17.186 16.038 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 10 ATOM 22488 H HE3 . LYS A 1 119 ? 12.985 -18.436 14.812 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 10 ATOM 22489 H HZ1 . LYS A 1 119 ? 15.268 -16.668 15.350 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 10 ATOM 22490 H HZ2 . LYS A 1 119 ? 15.182 -18.270 15.656 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 10 ATOM 22491 H HZ3 . LYS A 1 119 ? 15.208 -17.733 14.114 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 10 ATOM 22492 N N . GLU A 1 120 ? 12.783 -15.493 10.991 1.00 0.00 ? ? ? ? ? 120 GLU A N 10 ATOM 22493 C CA . GLU A 1 120 ? 13.572 -16.458 10.246 1.00 0.00 ? ? ? ? ? 120 GLU A CA 10 ATOM 22494 C C . GLU A 1 120 ? 13.842 -15.944 8.831 1.00 0.00 ? ? ? ? ? 120 GLU A C 10 ATOM 22495 O O . GLU A 1 120 ? 14.961 -16.050 8.331 1.00 0.00 ? ? ? ? ? 120 GLU A O 10 ATOM 22496 C CB . GLU A 1 120 ? 12.880 -17.822 10.212 1.00 0.00 ? ? ? ? ? 120 GLU A CB 10 ATOM 22497 C CG . GLU A 1 120 ? 13.195 -18.629 11.473 1.00 0.00 ? ? ? ? ? 120 GLU A CG 10 ATOM 22498 C CD . GLU A 1 120 ? 13.511 -20.086 11.127 1.00 0.00 ? ? ? ? ? 120 GLU A CD 10 ATOM 22499 O OE1 . GLU A 1 120 ? 12.729 -20.665 10.343 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 10 ATOM 22500 O OE2 . GLU A 1 120 ? 14.528 -20.587 11.654 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 10 ATOM 22501 H H . GLU A 1 120 ? 11.796 -15.545 10.838 1.00 0.00 ? ? ? ? ? 120 GLU A H 10 ATOM 22502 H HA . GLU A 1 120 ? 14.511 -16.548 10.793 1.00 0.00 ? ? ? ? ? 120 GLU A HA 10 ATOM 22503 H HB2 . GLU A 1 120 ? 11.802 -17.685 10.123 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 10 ATOM 22504 H HB3 . GLU A 1 120 ? 13.204 -18.376 9.331 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 10 ATOM 22505 H HG2 . GLU A 1 120 ? 14.043 -18.183 11.992 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 10 ATOM 22506 H HG3 . GLU A 1 120 ? 12.346 -18.590 12.156 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 10 ATOM 22507 N N . VAL A 1 121 ? 12.798 -15.399 8.225 1.00 0.00 ? ? ? ? ? 121 VAL A N 10 ATOM 22508 C CA . VAL A 1 121 ? 12.908 -14.868 6.877 1.00 0.00 ? ? ? ? ? 121 VAL A CA 10 ATOM 22509 C C . VAL A 1 121 ? 13.760 -13.597 6.902 1.00 0.00 ? ? ? ? ? 121 VAL A C 10 ATOM 22510 O O . VAL A 1 121 ? 13.414 -12.627 7.574 1.00 0.00 ? ? ? ? ? 121 VAL A O 10 ATOM 22511 C CB . VAL A 1 121 ? 11.514 -14.642 6.287 1.00 0.00 ? ? ? ? ? 121 VAL A CB 10 ATOM 22512 C CG1 . VAL A 1 121 ? 10.817 -13.461 6.965 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 10 ATOM 22513 C CG2 . VAL A 1 121 ? 11.586 -14.441 4.772 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 10 ATOM 22514 H H . VAL A 1 121 ? 11.891 -15.317 8.638 1.00 0.00 ? ? ? ? ? 121 VAL A H 10 ATOM 22515 H HA . VAL A 1 121 ? 13.414 -15.617 6.268 1.00 0.00 ? ? ? ? ? 121 VAL A HA 10 ATOM 22516 H HB . VAL A 1 121 ? 10.921 -15.536 6.479 1.00 0.00 ? ? ? ? ? 121 VAL A HB 10 ATOM 22517 H HG11 . VAL A 1 121 ? 11.037 -12.545 6.416 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 10 ATOM 22518 H HG12 . VAL A 1 121 ? 9.741 -13.630 6.973 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 10 ATOM 22519 H HG13 . VAL A 1 121 ? 11.178 -13.365 7.989 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 10 ATOM 22520 H HG21 . VAL A 1 121 ? 11.380 -13.397 4.534 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 10 ATOM 22521 H HG22 . VAL A 1 121 ? 12.582 -14.705 4.417 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 10 ATOM 22522 H HG23 . VAL A 1 121 ? 10.846 -15.077 4.286 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 10 ATOM 22523 N N . PRO A 1 122 ? 14.886 -13.644 6.140 1.00 0.00 ? ? ? ? ? 122 PRO A N 10 ATOM 22524 C CA . PRO A 1 122 ? 15.789 -12.509 6.069 1.00 0.00 ? ? ? ? ? 122 PRO A CA 10 ATOM 22525 C C . PRO A 1 122 ? 15.204 -11.397 5.196 1.00 0.00 ? ? ? ? ? 122 PRO A C 10 ATOM 22526 O O . PRO A 1 122 ? 14.113 -11.543 4.647 1.00 0.00 ? ? ? ? ? 122 PRO A O 10 ATOM 22527 C CB . PRO A 1 122 ? 17.089 -13.074 5.519 1.00 0.00 ? ? ? ? ? 122 PRO A CB 10 ATOM 22528 C CG . PRO A 1 122 ? 16.725 -14.399 4.869 1.00 0.00 ? ? ? ? ? 122 PRO A CG 10 ATOM 22529 C CD . PRO A 1 122 ? 15.327 -14.776 5.330 1.00 0.00 ? ? ? ? ? 122 PRO A CD 10 ATOM 22530 H HA . PRO A 1 122 ? 15.914 -12.107 6.976 1.00 0.00 ? ? ? ? ? 122 PRO A HA 10 ATOM 22531 H HB2 . PRO A 1 122 ? 17.535 -12.393 4.795 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 10 ATOM 22532 H HB3 . PRO A 1 122 ? 17.820 -13.217 6.315 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 10 ATOM 22533 H HG2 . PRO A 1 122 ? 16.759 -14.313 3.783 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 10 ATOM 22534 H HG3 . PRO A 1 122 ? 17.441 -15.171 5.150 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 10 ATOM 22535 H HD2 . PRO A 1 122 ? 14.661 -14.940 4.483 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 10 ATOM 22536 H HD3 . PRO A 1 122 ? 15.337 -15.699 5.911 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 10 ATOM 22537 N N . ARG A 1 123 ? 15.956 -10.310 5.095 1.00 0.00 ? ? ? ? ? 123 ARG A N 10 ATOM 22538 C CA . ARG A 1 123 ? 15.526 -9.174 4.298 1.00 0.00 ? ? ? ? ? 123 ARG A CA 10 ATOM 22539 C C . ARG A 1 123 ? 15.914 -9.376 2.832 1.00 0.00 ? ? ? ? ? 123 ARG A C 10 ATOM 22540 O O . ARG A 1 123 ? 15.654 -8.515 1.993 1.00 0.00 ? ? ? ? ? 123 ARG A O 10 ATOM 22541 C CB . ARG A 1 123 ? 16.150 -7.874 4.810 1.00 0.00 ? ? ? ? ? 123 ARG A CB 10 ATOM 22542 C CG . ARG A 1 123 ? 17.630 -8.072 5.146 1.00 0.00 ? ? ? ? ? 123 ARG A CG 10 ATOM 22543 C CD . ARG A 1 123 ? 17.831 -8.248 6.653 1.00 0.00 ? ? ? ? ? 123 ARG A CD 10 ATOM 22544 N NE . ARG A 1 123 ? 19.218 -8.682 6.932 1.00 0.00 ? ? ? ? ? 123 ARG A NE 10 ATOM 22545 C CZ . ARG A 1 123 ? 19.626 -9.186 8.104 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 10 ATOM 22546 N NH1 . ARG A 1 123 ? 18.756 -9.322 9.114 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 10 ATOM 22547 N NH2 . ARG A 1 123 ? 20.905 -9.553 8.267 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 10 ATOM 22548 H H . ARG A 1 123 ? 16.842 -10.200 5.545 1.00 0.00 ? ? ? ? ? 123 ARG A H 10 ATOM 22549 H HA . ARG A 1 123 ? 14.442 -9.145 4.417 1.00 0.00 ? ? ? ? ? 123 ARG A HA 10 ATOM 22550 H HB2 . ARG A 1 123 ? 16.047 -7.095 4.055 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 10 ATOM 22551 H HB3 . ARG A 1 123 ? 15.615 -7.533 5.696 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 10 ATOM 22552 H HG2 . ARG A 1 123 ? 18.012 -8.947 4.621 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 10 ATOM 22553 H HG3 . ARG A 1 123 ? 18.204 -7.214 4.797 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 10 ATOM 22554 H HD2 . ARG A 1 123 ? 17.624 -7.310 7.167 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 10 ATOM 22555 H HD3 . ARG A 1 123 ? 17.126 -8.985 7.039 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 10 ATOM 22556 H HE . ARG A 1 123 ? 19.893 -8.593 6.199 1.00 0.00 ? ? ? ? ? 123 ARG A HE 10 ATOM 22557 H HH11 . ARG A 1 123 ? 17.803 -9.048 8.993 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 10 ATOM 22558 H HH12 . ARG A 1 123 ? 19.061 -9.698 9.989 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 10 ATOM 22559 H HH21 . ARG A 1 123 ? 21.554 -9.451 7.513 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 10 ATOM 22560 H HH22 . ARG A 1 123 ? 21.210 -9.929 9.142 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 10 ATOM 22561 N N . ASN A 1 124 ? 16.531 -10.519 2.569 1.00 0.00 ? ? ? ? ? 124 ASN A N 10 ATOM 22562 C CA . ASN A 1 124 ? 16.958 -10.845 1.219 1.00 0.00 ? ? ? ? ? 124 ASN A CA 10 ATOM 22563 C C . ASN A 1 124 ? 15.959 -11.821 0.595 1.00 0.00 ? ? ? ? ? 124 ASN A C 10 ATOM 22564 O O . ASN A 1 124 ? 15.959 -12.023 -0.619 1.00 0.00 ? ? ? ? ? 124 ASN A O 10 ATOM 22565 C CB . ASN A 1 124 ? 18.334 -11.514 1.223 1.00 0.00 ? ? ? ? ? 124 ASN A CB 10 ATOM 22566 C CG . ASN A 1 124 ? 19.269 -10.853 0.208 1.00 0.00 ? ? ? ? ? 124 ASN A CG 10 ATOM 22567 O OD1 . ASN A 1 124 ? 19.343 -9.641 0.092 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 10 ATOM 22568 N ND2 . ASN A 1 124 ? 19.975 -11.714 -0.518 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 10 ATOM 22569 H H . ASN A 1 124 ? 16.739 -11.213 3.257 1.00 0.00 ? ? ? ? ? 124 ASN A H 10 ATOM 22570 H HA . ASN A 1 124 ? 16.995 -9.891 0.692 1.00 0.00 ? ? ? ? ? 124 ASN A HA 10 ATOM 22571 H HB2 . ASN A 1 124 ? 18.770 -11.451 2.220 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 10 ATOM 22572 H HB3 . ASN A 1 124 ? 18.228 -12.573 0.989 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 10 ATOM 22573 H HD21 . ASN A 1 124 ? 19.867 -12.698 -0.372 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 10 ATOM 22574 H HD22 . ASN A 1 124 ? 20.615 -11.379 -1.209 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 10 ATOM 22575 N N . LYS A 1 125 ? 15.132 -12.400 1.452 1.00 0.00 ? ? ? ? ? 125 LYS A N 10 ATOM 22576 C CA . LYS A 1 125 ? 14.130 -13.350 0.999 1.00 0.00 ? ? ? ? ? 125 LYS A CA 10 ATOM 22577 C C . LYS A 1 125 ? 12.763 -12.665 0.963 1.00 0.00 ? ? ? ? ? 125 LYS A C 10 ATOM 22578 O O . LYS A 1 125 ? 11.894 -13.045 0.179 1.00 0.00 ? ? ? ? ? 125 LYS A O 10 ATOM 22579 C CB . LYS A 1 125 ? 14.161 -14.614 1.862 1.00 0.00 ? ? ? ? ? 125 LYS A CB 10 ATOM 22580 C CG . LYS A 1 125 ? 15.577 -15.189 1.940 1.00 0.00 ? ? ? ? ? 125 LYS A CG 10 ATOM 22581 C CD . LYS A 1 125 ? 15.827 -16.187 0.808 1.00 0.00 ? ? ? ? ? 125 LYS A CD 10 ATOM 22582 C CE . LYS A 1 125 ? 16.865 -17.233 1.218 1.00 0.00 ? ? ? ? ? 125 LYS A CE 10 ATOM 22583 N NZ . LYS A 1 125 ? 17.337 -17.987 0.035 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 10 ATOM 22584 H H . LYS A 1 125 ? 15.139 -12.230 2.437 1.00 0.00 ? ? ? ? ? 125 LYS A H 10 ATOM 22585 H HA . LYS A 1 125 ? 14.395 -13.646 -0.016 1.00 0.00 ? ? ? ? ? 125 LYS A HA 10 ATOM 22586 H HB2 . LYS A 1 125 ? 13.803 -14.383 2.865 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 10 ATOM 22587 H HB3 . LYS A 1 125 ? 13.484 -15.360 1.445 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 10 ATOM 22588 H HG2 . LYS A 1 125 ? 16.306 -14.380 1.884 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 10 ATOM 22589 H HG3 . LYS A 1 125 ? 15.721 -15.681 2.902 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 10 ATOM 22590 H HD2 . LYS A 1 125 ? 14.893 -16.682 0.542 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 10 ATOM 22591 H HD3 . LYS A 1 125 ? 16.170 -15.657 -0.080 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 10 ATOM 22592 H HE2 . LYS A 1 125 ? 17.709 -16.744 1.706 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 10 ATOM 22593 H HE3 . LYS A 1 125 ? 16.431 -17.920 1.945 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 10 ATOM 22594 H HZ1 . LYS A 1 125 ? 17.229 -18.967 0.200 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 10 ATOM 22595 H HZ2 . LYS A 1 125 ? 16.799 -17.722 -0.765 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 10 ATOM 22596 H HZ3 . LYS A 1 125 ? 18.302 -17.781 -0.129 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 10 ATOM 22597 N N . VAL A 1 126 ? 12.614 -11.666 1.820 1.00 0.00 ? ? ? ? ? 126 VAL A N 10 ATOM 22598 C CA . VAL A 1 126 ? 11.368 -10.923 1.896 1.00 0.00 ? ? ? ? ? 126 VAL A CA 10 ATOM 22599 C C . VAL A 1 126 ? 11.464 -9.681 1.009 1.00 0.00 ? ? ? ? ? 126 VAL A C 10 ATOM 22600 O O . VAL A 1 126 ? 12.489 -9.000 0.997 1.00 0.00 ? ? ? ? ? 126 VAL A O 10 ATOM 22601 C CB . VAL A 1 126 ? 11.043 -10.593 3.354 1.00 0.00 ? ? ? ? ? 126 VAL A CB 10 ATOM 22602 C CG1 . VAL A 1 126 ? 12.092 -9.652 3.950 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 10 ATOM 22603 C CG2 . VAL A 1 126 ? 9.639 -9.999 3.483 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 10 ATOM 22604 H H . VAL A 1 126 ? 13.326 -11.362 2.454 1.00 0.00 ? ? ? ? ? 126 VAL A H 10 ATOM 22605 H HA . VAL A 1 126 ? 10.577 -11.568 1.512 1.00 0.00 ? ? ? ? ? 126 VAL A HA 10 ATOM 22606 H HB . VAL A 1 126 ? 11.066 -11.523 3.922 1.00 0.00 ? ? ? ? ? 126 VAL A HB 10 ATOM 22607 H HG11 . VAL A 1 126 ? 12.499 -10.091 4.861 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 10 ATOM 22608 H HG12 . VAL A 1 126 ? 12.896 -9.501 3.229 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 10 ATOM 22609 H HG13 . VAL A 1 126 ? 11.630 -8.693 4.184 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 10 ATOM 22610 H HG21 . VAL A 1 126 ? 9.149 -10.010 2.509 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 10 ATOM 22611 H HG22 . VAL A 1 126 ? 9.057 -10.592 4.188 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 10 ATOM 22612 H HG23 . VAL A 1 126 ? 9.709 -8.973 3.842 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 10 ATOM 22613 N N . MET A 1 127 ? 10.384 -9.422 0.287 1.00 0.00 ? ? ? ? ? 127 MET A N 10 ATOM 22614 C CA . MET A 1 127 ? 10.334 -8.274 -0.601 1.00 0.00 ? ? ? ? ? 127 MET A CA 10 ATOM 22615 C C . MET A 1 127 ? 10.018 -6.994 0.175 1.00 0.00 ? ? ? ? ? 127 MET A C 10 ATOM 22616 O O . MET A 1 127 ? 9.356 -7.039 1.211 1.00 0.00 ? ? ? ? ? 127 MET A O 10 ATOM 22617 C CB . MET A 1 127 ? 9.262 -8.501 -1.670 1.00 0.00 ? ? ? ? ? 127 MET A CB 10 ATOM 22618 C CG . MET A 1 127 ? 9.228 -7.341 -2.667 1.00 0.00 ? ? ? ? ? 127 MET A CG 10 ATOM 22619 S SD . MET A 1 127 ? 8.177 -6.037 -2.051 1.00 0.00 ? ? ? ? ? 127 MET A SD 10 ATOM 22620 C CE . MET A 1 127 ? 6.583 -6.827 -2.200 1.00 0.00 ? ? ? ? ? 127 MET A CE 10 ATOM 22621 H H . MET A 1 127 ? 9.554 -9.981 0.302 1.00 0.00 ? ? ? ? ? 127 MET A H 10 ATOM 22622 H HA . MET A 1 127 ? 11.327 -8.203 -1.044 1.00 0.00 ? ? ? ? ? 127 MET A HA 10 ATOM 22623 H HB2 . MET A 1 127 ? 9.462 -9.433 -2.198 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 10 ATOM 22624 H HB3 . MET A 1 127 ? 8.287 -8.606 -1.195 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 10 ATOM 22625 H HG2 . MET A 1 127 ? 10.237 -6.960 -2.829 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 10 ATOM 22626 H HG3 . MET A 1 127 ? 8.861 -7.690 -3.632 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 10 ATOM 22627 H HE1 . MET A 1 127 ? 6.721 -7.901 -2.325 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 10 ATOM 22628 H HE2 . MET A 1 127 ? 5.998 -6.639 -1.300 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 10 ATOM 22629 H HE3 . MET A 1 127 ? 6.057 -6.425 -3.066 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 10 ATOM 22630 N N . GLU A 1 128 ? 10.506 -5.882 -0.356 1.00 0.00 ? ? ? ? ? 128 GLU A N 10 ATOM 22631 C CA . GLU A 1 128 ? 10.284 -4.592 0.274 1.00 0.00 ? ? ? ? ? 128 GLU A CA 10 ATOM 22632 C C . GLU A 1 128 ? 9.956 -3.535 -0.782 1.00 0.00 ? ? ? ? ? 128 GLU A C 10 ATOM 22633 O O . GLU A 1 128 ? 10.686 -3.383 -1.761 1.00 0.00 ? ? ? ? ? 128 GLU A O 10 ATOM 22634 C CB . GLU A 1 128 ? 11.496 -4.174 1.110 1.00 0.00 ? ? ? ? ? 128 GLU A CB 10 ATOM 22635 C CG . GLU A 1 128 ? 11.677 -5.101 2.314 1.00 0.00 ? ? ? ? ? 128 GLU A CG 10 ATOM 22636 C CD . GLU A 1 128 ? 12.843 -4.639 3.190 1.00 0.00 ? ? ? ? ? 128 GLU A CD 10 ATOM 22637 O OE1 . GLU A 1 128 ? 12.593 -4.408 4.393 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 10 ATOM 22638 O OE2 . GLU A 1 128 ? 13.959 -4.528 2.638 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 10 ATOM 22639 H H . GLU A 1 128 ? 11.043 -5.854 -1.199 1.00 0.00 ? ? ? ? ? 128 GLU A H 10 ATOM 22640 H HA . GLU A 1 128 ? 9.428 -4.735 0.933 1.00 0.00 ? ? ? ? ? 128 GLU A HA 10 ATOM 22641 H HB2 . GLU A 1 128 ? 12.393 -4.195 0.492 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 10 ATOM 22642 H HB3 . GLU A 1 128 ? 11.369 -3.147 1.453 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 10 ATOM 22643 H HG2 . GLU A 1 128 ? 10.760 -5.121 2.903 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 10 ATOM 22644 H HG3 . GLU A 1 128 ? 11.857 -6.119 1.970 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 10 ATOM 22645 N N . HIS A 1 129 ? 8.857 -2.832 -0.548 1.00 0.00 ? ? ? ? ? 129 HIS A N 10 ATOM 22646 C CA . HIS A 1 129 ? 8.424 -1.793 -1.467 1.00 0.00 ? ? ? ? ? 129 HIS A CA 10 ATOM 22647 C C . HIS A 1 129 ? 7.988 -0.558 -0.677 1.00 0.00 ? ? ? ? ? 129 HIS A C 10 ATOM 22648 O O . HIS A 1 129 ? 7.140 -0.650 0.208 1.00 0.00 ? ? ? ? ? 129 HIS A O 10 ATOM 22649 C CB . HIS A 1 129 ? 7.330 -2.316 -2.401 1.00 0.00 ? ? ? ? ? 129 HIS A CB 10 ATOM 22650 C CG . HIS A 1 129 ? 6.950 -1.354 -3.501 1.00 0.00 ? ? ? ? ? 129 HIS A CG 10 ATOM 22651 N ND1 . HIS A 1 129 ? 7.863 -0.867 -4.419 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 10 ATOM 22652 C CD2 . HIS A 1 129 ? 5.747 -0.796 -3.821 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 10 ATOM 22653 C CE1 . HIS A 1 129 ? 7.228 -0.052 -5.249 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 10 ATOM 22654 N NE2 . HIS A 1 129 ? 5.917 -0.009 -4.876 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 10 ATOM 22655 H H . HIS A 1 129 ? 8.270 -2.962 0.250 1.00 0.00 ? ? ? ? ? 129 HIS A H 10 ATOM 22656 H HA . HIS A 1 129 ? 9.288 -1.537 -2.080 1.00 0.00 ? ? ? ? ? 129 HIS A HA 10 ATOM 22657 H HB2 . HIS A 1 129 ? 7.665 -3.251 -2.849 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 10 ATOM 22658 H HB3 . HIS A 1 129 ? 6.443 -2.546 -1.811 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 10 ATOM 22659 H HD1 . HIS A 1 129 ? 8.837 -1.091 -4.451 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 10 ATOM 22660 H HD2 . HIS A 1 129 ? 4.806 -0.968 -3.298 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 10 ATOM 22661 H HE1 . HIS A 1 129 ? 7.675 0.489 -6.083 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 10 ATOM 22662 N N . ARG A 1 130 ? 8.589 0.570 -1.027 1.00 0.00 ? ? ? ? ? 130 ARG A N 10 ATOM 22663 C CA . ARG A 1 130 ? 8.274 1.823 -0.361 1.00 0.00 ? ? ? ? ? 130 ARG A CA 10 ATOM 22664 C C . ARG A 1 130 ? 7.256 2.618 -1.181 1.00 0.00 ? ? ? ? ? 130 ARG A C 10 ATOM 22665 O O . ARG A 1 130 ? 7.492 2.916 -2.351 1.00 0.00 ? ? ? ? ? 130 ARG A O 10 ATOM 22666 C CB . ARG A 1 130 ? 9.531 2.672 -0.161 1.00 0.00 ? ? ? ? ? 130 ARG A CB 10 ATOM 22667 C CG . ARG A 1 130 ? 10.056 2.546 1.271 1.00 0.00 ? ? ? ? ? 130 ARG A CG 10 ATOM 22668 C CD . ARG A 1 130 ? 11.427 1.866 1.294 1.00 0.00 ? ? ? ? ? 130 ARG A CD 10 ATOM 22669 N NE . ARG A 1 130 ? 12.497 2.888 1.334 1.00 0.00 ? ? ? ? ? 130 ARG A NE 10 ATOM 22670 C CZ . ARG A 1 130 ? 13.805 2.610 1.247 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 10 ATOM 22671 N NH1 . ARG A 1 130 ? 14.212 1.340 1.115 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 10 ATOM 22672 N NH2 . ARG A 1 130 ? 14.705 3.601 1.292 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 10 ATOM 22673 H H . ARG A 1 130 ? 9.278 0.637 -1.748 1.00 0.00 ? ? ? ? ? 130 ARG A H 10 ATOM 22674 H HA . ARG A 1 130 ? 7.859 1.530 0.603 1.00 0.00 ? ? ? ? ? 130 ARG A HA 10 ATOM 22675 H HB2 . ARG A 1 130 ? 10.303 2.357 -0.864 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 10 ATOM 22676 H HB3 . ARG A 1 130 ? 9.308 3.716 -0.380 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 10 ATOM 22677 H HG2 . ARG A 1 130 ? 10.128 3.534 1.724 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 10 ATOM 22678 H HG3 . ARG A 1 130 ? 9.351 1.970 1.871 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 10 ATOM 22679 H HD2 . ARG A 1 130 ? 11.504 1.214 2.164 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 10 ATOM 22680 H HD3 . ARG A 1 130 ? 11.546 1.237 0.412 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 10 ATOM 22681 H HE . ARG A 1 130 ? 12.227 3.846 1.431 1.00 0.00 ? ? ? ? ? 130 ARG A HE 10 ATOM 22682 H HH11 . ARG A 1 130 ? 13.540 0.600 1.082 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 10 ATOM 22683 H HH12 . ARG A 1 130 ? 15.189 1.132 1.051 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 10 ATOM 22684 H HH21 . ARG A 1 130 ? 14.402 4.548 1.390 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 10 ATOM 22685 H HH22 . ARG A 1 130 ? 15.682 3.393 1.227 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 10 ATOM 22686 N N . LEU A 1 131 ? 6.145 2.939 -0.534 1.00 0.00 ? ? ? ? ? 131 LEU A N 10 ATOM 22687 C CA . LEU A 1 131 ? 5.089 3.694 -1.188 1.00 0.00 ? ? ? ? ? 131 LEU A CA 10 ATOM 22688 C C . LEU A 1 131 ? 5.257 5.180 -0.867 1.00 0.00 ? ? ? ? ? 131 LEU A C 10 ATOM 22689 O O . LEU A 1 131 ? 5.765 5.536 0.195 1.00 0.00 ? ? ? ? ? 131 LEU A O 10 ATOM 22690 C CB . LEU A 1 131 ? 3.717 3.134 -0.810 1.00 0.00 ? ? ? ? ? 131 LEU A CB 10 ATOM 22691 C CG . LEU A 1 131 ? 2.955 2.416 -1.926 1.00 0.00 ? ? ? ? ? 131 LEU A CG 10 ATOM 22692 C CD1 . LEU A 1 131 ? 2.005 1.363 -1.352 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 10 ATOM 22693 C CD2 . LEU A 1 131 ? 2.226 3.417 -2.824 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 10 ATOM 22694 H H . LEU A 1 131 ? 5.961 2.693 0.418 1.00 0.00 ? ? ? ? ? 131 LEU A H 10 ATOM 22695 H HA . LEU A 1 131 ? 5.208 3.557 -2.263 1.00 0.00 ? ? ? ? ? 131 LEU A HA 10 ATOM 22696 H HB2 . LEU A 1 131 ? 3.846 2.439 0.020 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 10 ATOM 22697 H HB3 . LEU A 1 131 ? 3.099 3.955 -0.446 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 10 ATOM 22698 H HG . LEU A 1 131 ? 3.678 1.890 -2.550 1.00 0.00 ? ? ? ? ? 131 LEU A HG 10 ATOM 22699 H HD11 . LEU A 1 131 ? 1.067 1.379 -1.906 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 10 ATOM 22700 H HD12 . LEU A 1 131 ? 2.461 0.377 -1.437 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 10 ATOM 22701 H HD13 . LEU A 1 131 ? 1.810 1.583 -0.302 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 10 ATOM 22702 H HD21 . LEU A 1 131 ? 1.340 3.789 -2.309 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 10 ATOM 22703 H HD22 . LEU A 1 131 ? 2.890 4.250 -3.054 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 10 ATOM 22704 H HD23 . LEU A 1 131 ? 1.927 2.924 -3.749 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 10 ATOM 22705 N N . ARG A 1 132 ? 4.820 6.008 -1.804 1.00 0.00 ? ? ? ? ? 132 ARG A N 10 ATOM 22706 C CA . ARG A 1 132 ? 4.915 7.448 -1.634 1.00 0.00 ? ? ? ? ? 132 ARG A CA 10 ATOM 22707 C C . ARG A 1 132 ? 3.539 8.095 -1.802 1.00 0.00 ? ? ? ? ? 132 ARG A C 10 ATOM 22708 O O . ARG A 1 132 ? 2.718 7.622 -2.587 1.00 0.00 ? ? ? ? ? 132 ARG A O 10 ATOM 22709 C CB . ARG A 1 132 ? 5.885 8.060 -2.647 1.00 0.00 ? ? ? ? ? 132 ARG A CB 10 ATOM 22710 C CG . ARG A 1 132 ? 5.414 7.804 -4.081 1.00 0.00 ? ? ? ? ? 132 ARG A CG 10 ATOM 22711 C CD . ARG A 1 132 ? 5.596 9.051 -4.948 1.00 0.00 ? ? ? ? ? 132 ARG A CD 10 ATOM 22712 N NE . ARG A 1 132 ? 6.688 8.835 -5.923 1.00 0.00 ? ? ? ? ? 132 ARG A NE 10 ATOM 22713 C CZ . ARG A 1 132 ? 7.991 8.861 -5.609 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 10 ATOM 22714 N NH1 . ARG A 1 132 ? 8.371 9.094 -4.345 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 10 ATOM 22715 N NH2 . ARG A 1 132 ? 8.913 8.654 -6.559 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 10 ATOM 22716 H H . ARG A 1 132 ? 4.408 5.711 -2.666 1.00 0.00 ? ? ? ? ? 132 ARG A H 10 ATOM 22717 H HA . ARG A 1 132 ? 5.292 7.585 -0.621 1.00 0.00 ? ? ? ? ? 132 ARG A HA 10 ATOM 22718 H HB2 . ARG A 1 132 ? 5.968 9.133 -2.474 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 10 ATOM 22719 H HB3 . ARG A 1 132 ? 6.879 7.636 -2.506 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 10 ATOM 22720 H HG2 . ARG A 1 132 ? 5.976 6.974 -4.509 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 10 ATOM 22721 H HG3 . ARG A 1 132 ? 4.365 7.510 -4.075 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 10 ATOM 22722 H HD2 . ARG A 1 132 ? 4.668 9.276 -5.474 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 10 ATOM 22723 H HD3 . ARG A 1 132 ? 5.823 9.912 -4.320 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 10 ATOM 22724 H HE . ARG A 1 132 ? 6.439 8.658 -6.875 1.00 0.00 ? ? ? ? ? 132 ARG A HE 10 ATOM 22725 H HH11 . ARG A 1 132 ? 7.683 9.248 -3.637 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 10 ATOM 22726 H HH12 . ARG A 1 132 ? 9.343 9.113 -4.111 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 10 ATOM 22727 H HH21 . ARG A 1 132 ? 8.629 8.480 -7.502 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 10 ATOM 22728 H HH22 . ARG A 1 132 ? 9.885 8.673 -6.325 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 10 ATOM 22729 N N . CYS A 1 133 ? 3.328 9.166 -1.051 1.00 0.00 ? ? ? ? ? 133 CYS A N 10 ATOM 22730 C CA . CYS A 1 133 ? 2.065 9.882 -1.107 1.00 0.00 ? ? ? ? ? 133 CYS A CA 10 ATOM 22731 C C . CYS A 1 133 ? 2.142 10.905 -2.242 1.00 0.00 ? ? ? ? ? 133 CYS A C 10 ATOM 22732 O O . CYS A 1 133 ? 3.193 11.501 -2.475 1.00 0.00 ? ? ? ? ? 133 CYS A O 10 ATOM 22733 C CB . CYS A 1 133 ? 1.728 10.540 0.233 1.00 0.00 ? ? ? ? ? 133 CYS A CB 10 ATOM 22734 S SG . CYS A 1 133 ? 2.868 11.936 0.549 1.00 0.00 ? ? ? ? ? 133 CYS A SG 10 ATOM 22735 H H . CYS A 1 133 ? 4.000 9.544 -0.415 1.00 0.00 ? ? ? ? ? 133 CYS A H 10 ATOM 22736 H HA . CYS A 1 133 ? 1.292 9.139 -1.307 1.00 0.00 ? ? ? ? ? 133 CYS A HA 10 ATOM 22737 H HB2 . CYS A 1 133 ? 0.698 10.896 0.224 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 10 ATOM 22738 H HB3 . CYS A 1 133 ? 1.805 9.807 1.037 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 10 ATOM 22739 H HG . CYS A 1 133 ? 3.463 11.392 1.607 1.00 0.00 ? ? ? ? ? 133 CYS A HG 10 ATOM 22740 N N . HIS A 1 134 ? 1.016 11.078 -2.918 1.00 0.00 ? ? ? ? ? 134 HIS A N 10 ATOM 22741 C CA . HIS A 1 134 ? 0.943 12.019 -4.023 1.00 0.00 ? ? ? ? ? 134 HIS A CA 10 ATOM 22742 C C . HIS A 1 134 ? 0.098 13.226 -3.613 1.00 0.00 ? ? ? ? ? 134 HIS A C 10 ATOM 22743 O O . HIS A 1 134 ? -0.951 13.483 -4.202 1.00 0.00 ? ? ? ? ? 134 HIS A O 10 ATOM 22744 C CB . HIS A 1 134 ? 0.422 11.332 -5.287 1.00 0.00 ? ? ? ? ? 134 HIS A CB 10 ATOM 22745 C CG . HIS A 1 134 ? 1.477 11.113 -6.346 1.00 0.00 ? ? ? ? ? 134 HIS A CG 10 ATOM 22746 N ND1 . HIS A 1 134 ? 2.568 10.283 -6.157 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 10 ATOM 22747 C CD2 . HIS A 1 134 ? 1.595 11.624 -7.605 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 10 ATOM 22748 C CE1 . HIS A 1 134 ? 3.303 10.301 -7.258 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 10 ATOM 22749 N NE2 . HIS A 1 134 ? 2.699 11.133 -8.155 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 10 ATOM 22750 H H . HIS A 1 134 ? 0.165 10.589 -2.722 1.00 0.00 ? ? ? ? ? 134 HIS A H 10 ATOM 22751 H HA . HIS A 1 134 ? 1.963 12.349 -4.220 1.00 0.00 ? ? ? ? ? 134 HIS A HA 10 ATOM 22752 H HB2 . HIS A 1 134 ? -0.009 10.369 -5.014 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 10 ATOM 22753 H HB3 . HIS A 1 134 ? -0.382 11.934 -5.710 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 10 ATOM 22754 H HD1 . HIS A 1 134 ? 2.767 9.758 -5.329 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 10 ATOM 22755 H HD2 . HIS A 1 134 ? 0.901 12.318 -8.079 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 10 ATOM 22756 H HE1 . HIS A 1 134 ? 4.228 9.748 -7.420 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 10 ATOM 22757 N N . THR A 1 135 ? 0.587 13.936 -2.607 1.00 0.00 ? ? ? ? ? 135 THR A N 10 ATOM 22758 C CA . THR A 1 135 ? -0.110 15.111 -2.111 1.00 0.00 ? ? ? ? ? 135 THR A CA 10 ATOM 22759 C C . THR A 1 135 ? -0.721 15.898 -3.273 1.00 0.00 ? ? ? ? ? 135 THR A C 10 ATOM 22760 O O . THR A 1 135 ? -0.213 15.854 -4.392 1.00 0.00 ? ? ? ? ? 135 THR A O 10 ATOM 22761 C CB . THR A 1 135 ? 0.877 15.929 -1.276 1.00 0.00 ? ? ? ? ? 135 THR A CB 10 ATOM 22762 O OG1 . THR A 1 135 ? 1.893 16.300 -2.204 1.00 0.00 ? ? ? ? ? 135 THR A OG1 10 ATOM 22763 C CG2 . THR A 1 135 ? 1.613 15.078 -0.239 1.00 0.00 ? ? ? ? ? 135 THR A CG2 10 ATOM 22764 H H . THR A 1 135 ? 1.441 13.720 -2.133 1.00 0.00 ? ? ? ? ? 135 THR A H 10 ATOM 22765 H HA . THR A 1 135 ? -0.935 14.781 -1.480 1.00 0.00 ? ? ? ? ? 135 THR A HA 10 ATOM 22766 H HB . THR A 1 135 ? 0.379 16.775 -0.803 1.00 0.00 ? ? ? ? ? 135 THR A HB 10 ATOM 22767 H HG1 . THR A 1 135 ? 2.405 15.491 -2.493 1.00 0.00 ? ? ? ? ? 135 THR A HG1 10 ATOM 22768 H HG21 . THR A 1 135 ? 1.566 15.569 0.733 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 10 ATOM 22769 H HG22 . THR A 1 135 ? 1.142 14.097 -0.174 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 10 ATOM 22770 H HG23 . THR A 1 135 ? 2.655 14.962 -0.537 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 10 ATOM 22771 N N . VAL A 1 136 ? -1.803 16.598 -2.966 1.00 0.00 ? ? ? ? ? 136 VAL A N 10 ATOM 22772 C CA . VAL A 1 136 ? -2.489 17.393 -3.970 1.00 0.00 ? ? ? ? ? 136 VAL A CA 10 ATOM 22773 C C . VAL A 1 136 ? -1.508 18.400 -4.575 1.00 0.00 ? ? ? ? ? 136 VAL A C 10 ATOM 22774 O O . VAL A 1 136 ? -0.359 18.486 -4.146 1.00 0.00 ? ? ? ? ? 136 VAL A O 10 ATOM 22775 C CB . VAL A 1 136 ? -3.725 18.056 -3.359 1.00 0.00 ? ? ? ? ? 136 VAL A CB 10 ATOM 22776 C CG1 . VAL A 1 136 ? -4.753 17.008 -2.928 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 10 ATOM 22777 C CG2 . VAL A 1 136 ? -3.339 18.959 -2.186 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 10 ATOM 22778 H H . VAL A 1 136 ? -2.210 16.628 -2.053 1.00 0.00 ? ? ? ? ? 136 VAL A H 10 ATOM 22779 H HA . VAL A 1 136 ? -2.824 16.715 -4.755 1.00 0.00 ? ? ? ? ? 136 VAL A HA 10 ATOM 22780 H HB . VAL A 1 136 ? -4.184 18.681 -4.125 1.00 0.00 ? ? ? ? ? 136 VAL A HB 10 ATOM 22781 H HG11 . VAL A 1 136 ? -4.795 16.213 -3.674 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 10 ATOM 22782 H HG12 . VAL A 1 136 ? -4.462 16.588 -1.965 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 10 ATOM 22783 H HG13 . VAL A 1 136 ? -5.733 17.476 -2.840 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 10 ATOM 22784 H HG21 . VAL A 1 136 ? -2.259 18.923 -2.039 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 10 ATOM 22785 H HG22 . VAL A 1 136 ? -3.642 19.984 -2.401 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 10 ATOM 22786 H HG23 . VAL A 1 136 ? -3.839 18.614 -1.281 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 10 ATOM 22787 N N . GLU A 1 137 ? -1.998 19.136 -5.561 1.00 0.00 ? ? ? ? ? 137 GLU A N 10 ATOM 22788 C CA . GLU A 1 137 ? -1.179 20.134 -6.229 1.00 0.00 ? ? ? ? ? 137 GLU A CA 10 ATOM 22789 C C . GLU A 1 137 ? -1.765 21.531 -6.015 1.00 0.00 ? ? ? ? ? 137 GLU A C 10 ATOM 22790 O O . GLU A 1 137 ? -2.879 21.671 -5.513 1.00 0.00 ? ? ? ? ? 137 GLU A O 10 ATOM 22791 C CB . GLU A 1 137 ? -1.041 19.820 -7.720 1.00 0.00 ? ? ? ? ? 137 GLU A CB 10 ATOM 22792 C CG . GLU A 1 137 ? 0.371 19.328 -8.048 1.00 0.00 ? ? ? ? ? 137 GLU A CG 10 ATOM 22793 C CD . GLU A 1 137 ? 1.205 20.442 -8.686 1.00 0.00 ? ? ? ? ? 137 GLU A CD 10 ATOM 22794 O OE1 . GLU A 1 137 ? 1.393 20.373 -9.920 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 10 ATOM 22795 O OE2 . GLU A 1 137 ? 1.635 21.335 -7.925 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 10 ATOM 22796 H H . GLU A 1 137 ? -2.935 19.060 -5.904 1.00 0.00 ? ? ? ? ? 137 GLU A H 10 ATOM 22797 H HA . GLU A 1 137 ? -0.199 20.067 -5.757 1.00 0.00 ? ? ? ? ? 137 GLU A HA 10 ATOM 22798 H HB2 . GLU A 1 137 ? -1.769 19.061 -8.005 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 10 ATOM 22799 H HB3 . GLU A 1 137 ? -1.264 20.712 -8.306 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 10 ATOM 22800 H HG2 . GLU A 1 137 ? 0.859 18.979 -7.138 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 10 ATOM 22801 H HG3 . GLU A 1 137 ? 0.314 18.477 -8.726 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 10 ATOM 22802 N N . SER A 1 138 ? -0.987 22.530 -6.406 1.00 0.00 ? ? ? ? ? 138 SER A N 10 ATOM 22803 C CA . SER A 1 138 ? -1.414 23.911 -6.263 1.00 0.00 ? ? ? ? ? 138 SER A CA 10 ATOM 22804 C C . SER A 1 138 ? -2.864 24.061 -6.726 1.00 0.00 ? ? ? ? ? 138 SER A C 10 ATOM 22805 O O . SER A 1 138 ? -3.737 24.423 -5.938 1.00 0.00 ? ? ? ? ? 138 SER A O 10 ATOM 22806 C CB . SER A 1 138 ? -0.504 24.854 -7.053 1.00 0.00 ? ? ? ? ? 138 SER A CB 10 ATOM 22807 O OG . SER A 1 138 ? -1.095 26.138 -7.235 1.00 0.00 ? ? ? ? ? 138 SER A OG 10 ATOM 22808 H H . SER A 1 138 ? -0.082 22.407 -6.813 1.00 0.00 ? ? ? ? ? 138 SER A H 10 ATOM 22809 H HA . SER A 1 138 ? -1.328 24.131 -5.199 1.00 0.00 ? ? ? ? ? 138 SER A HA 10 ATOM 22810 H HB2 . SER A 1 138 ? 0.446 24.963 -6.531 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 10 ATOM 22811 H HB3 . SER A 1 138 ? -0.284 24.414 -8.026 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 10 ATOM 22812 H HG . SER A 1 138 ? -0.505 26.844 -6.845 1.00 0.00 ? ? ? ? ? 138 SER A HG 10 ATOM 22813 N N . SER A 1 139 ? -3.077 23.775 -8.002 1.00 0.00 ? ? ? ? ? 139 SER A N 10 ATOM 22814 C CA . SER A 1 139 ? -4.407 23.874 -8.580 1.00 0.00 ? ? ? ? ? 139 SER A CA 10 ATOM 22815 C C . SER A 1 139 ? -5.420 23.156 -7.686 1.00 0.00 ? ? ? ? ? 139 SER A C 10 ATOM 22816 O O . SER A 1 139 ? -5.265 21.971 -7.395 1.00 0.00 ? ? ? ? ? 139 SER A O 10 ATOM 22817 C CB . SER A 1 139 ? -4.438 23.289 -9.993 1.00 0.00 ? ? ? ? ? 139 SER A CB 10 ATOM 22818 O OG . SER A 1 139 ? -5.100 24.153 -10.914 1.00 0.00 ? ? ? ? ? 139 SER A OG 10 ATOM 22819 H H . SER A 1 139 ? -2.361 23.482 -8.636 1.00 0.00 ? ? ? ? ? 139 SER A H 10 ATOM 22820 H HA . SER A 1 139 ? -4.624 24.941 -8.624 1.00 0.00 ? ? ? ? ? 139 SER A HA 10 ATOM 22821 H HB2 . SER A 1 139 ? -3.418 23.110 -10.334 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 10 ATOM 22822 H HB3 . SER A 1 139 ? -4.942 22.323 -9.975 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 10 ATOM 22823 H HG . SER A 1 139 ? -5.867 24.609 -10.463 1.00 0.00 ? ? ? ? ? 139 SER A HG 10 ATOM 22824 N N . LYS A 1 140 ? -6.434 23.903 -7.276 1.00 0.00 ? ? ? ? ? 140 LYS A N 10 ATOM 22825 C CA . LYS A 1 140 ? -7.472 23.353 -6.422 1.00 0.00 ? ? ? ? ? 140 LYS A CA 10 ATOM 22826 C C . LYS A 1 140 ? -8.772 23.230 -7.220 1.00 0.00 ? ? ? ? ? 140 LYS A C 10 ATOM 22827 O O . LYS A 1 140 ? -8.981 23.959 -8.188 1.00 0.00 ? ? ? ? ? 140 LYS A O 10 ATOM 22828 C CB . LYS A 1 140 ? -7.612 24.184 -5.145 1.00 0.00 ? ? ? ? ? 140 LYS A CB 10 ATOM 22829 C CG . LYS A 1 140 ? -6.336 24.114 -4.303 1.00 0.00 ? ? ? ? ? 140 LYS A CG 10 ATOM 22830 C CD . LYS A 1 140 ? -6.666 24.059 -2.810 1.00 0.00 ? ? ? ? ? 140 LYS A CD 10 ATOM 22831 C CE . LYS A 1 140 ? -6.196 25.329 -2.098 1.00 0.00 ? ? ? ? ? 140 LYS A CE 10 ATOM 22832 N NZ . LYS A 1 140 ? -7.292 26.321 -2.029 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 10 ATOM 22833 H H . LYS A 1 140 ? -6.552 24.867 -7.518 1.00 0.00 ? ? ? ? ? 140 LYS A H 10 ATOM 22834 H HA . LYS A 1 140 ? -7.154 22.354 -6.123 1.00 0.00 ? ? ? ? ? 140 LYS A HA 10 ATOM 22835 H HB2 . LYS A 1 140 ? -7.825 25.221 -5.403 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 10 ATOM 22836 H HB3 . LYS A 1 140 ? -8.457 23.821 -4.561 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 10 ATOM 22837 H HG2 . LYS A 1 140 ? -5.758 23.233 -4.584 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 10 ATOM 22838 H HG3 . LYS A 1 140 ? -5.712 24.983 -4.509 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 10 ATOM 22839 H HD2 . LYS A 1 140 ? -7.741 23.940 -2.676 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 10 ATOM 22840 H HD3 . LYS A 1 140 ? -6.190 23.188 -2.361 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 10 ATOM 22841 H HE2 . LYS A 1 140 ? -5.856 25.083 -1.092 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 10 ATOM 22842 H HE3 . LYS A 1 140 ? -5.344 25.756 -2.627 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 10 ATOM 22843 H HZ1 . LYS A 1 140 ? -7.777 26.221 -1.160 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 10 ATOM 22844 H HZ2 . LYS A 1 140 ? -6.911 27.243 -2.094 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 10 ATOM 22845 H HZ3 . LYS A 1 140 ? -7.928 26.168 -2.785 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 10 ATOM 22846 N N . PRO A 1 141 ? -9.632 22.276 -6.774 1.00 0.00 ? ? ? ? ? 141 PRO A N 10 ATOM 22847 C CA . PRO A 1 141 ? -10.905 22.048 -7.436 1.00 0.00 ? ? ? ? ? 141 PRO A CA 10 ATOM 22848 C C . PRO A 1 141 ? -11.905 23.157 -7.099 1.00 0.00 ? ? ? ? ? 141 PRO A C 10 ATOM 22849 O O . PRO A 1 141 ? -11.636 24.003 -6.248 1.00 0.00 ? ? ? ? ? 141 PRO A O 10 ATOM 22850 C CB . PRO A 1 141 ? -11.357 20.677 -6.959 1.00 0.00 ? ? ? ? ? 141 PRO A CB 10 ATOM 22851 C CG . PRO A 1 141 ? -10.557 20.390 -5.698 1.00 0.00 ? ? ? ? ? 141 PRO A CG 10 ATOM 22852 C CD . PRO A 1 141 ? -9.417 21.394 -5.631 1.00 0.00 ? ? ? ? ? 141 PRO A CD 10 ATOM 22853 H HA . PRO A 1 141 ? -10.790 22.076 -8.428 1.00 0.00 ? ? ? ? ? 141 PRO A HA 10 ATOM 22854 H HB2 . PRO A 1 141 ? -12.427 20.668 -6.753 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 10 ATOM 22855 H HB3 . PRO A 1 141 ? -11.172 19.919 -7.719 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 10 ATOM 22856 H HG2 . PRO A 1 141 ? -11.192 20.474 -4.816 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 10 ATOM 22857 H HG3 . PRO A 1 141 ? -10.169 19.372 -5.715 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 10 ATOM 22858 H HD2 . PRO A 1 141 ? -9.433 21.949 -4.693 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 10 ATOM 22859 H HD3 . PRO A 1 141 ? -8.449 20.897 -5.691 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 10 ATOM 22860 N N . ASN A 1 142 ? -13.038 23.117 -7.786 1.00 0.00 ? ? ? ? ? 142 ASN A N 10 ATOM 22861 C CA . ASN A 1 142 ? -14.078 24.107 -7.570 1.00 0.00 ? ? ? ? ? 142 ASN A CA 10 ATOM 22862 C C . ASN A 1 142 ? -15.413 23.558 -8.079 1.00 0.00 ? ? ? ? ? 142 ASN A C 10 ATOM 22863 O O . ASN A 1 142 ? -15.571 23.311 -9.274 1.00 0.00 ? ? ? ? ? 142 ASN A O 10 ATOM 22864 C CB . ASN A 1 142 ? -13.777 25.398 -8.334 1.00 0.00 ? ? ? ? ? 142 ASN A CB 10 ATOM 22865 C CG . ASN A 1 142 ? -14.579 26.571 -7.768 1.00 0.00 ? ? ? ? ? 142 ASN A CG 10 ATOM 22866 O OD1 . ASN A 1 142 ? -15.660 26.412 -7.225 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 10 ATOM 22867 N ND2 . ASN A 1 142 ? -13.992 27.754 -7.924 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 10 ATOM 22868 H H . ASN A 1 142 ? -13.249 22.425 -8.476 1.00 0.00 ? ? ? ? ? 142 ASN A H 10 ATOM 22869 H HA . ASN A 1 142 ? -14.084 24.288 -6.496 1.00 0.00 ? ? ? ? ? 142 ASN A HA 10 ATOM 22870 H HB2 . ASN A 1 142 ? -12.711 25.619 -8.275 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 10 ATOM 22871 H HB3 . ASN A 1 142 ? -14.016 25.265 -9.390 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 10 ATOM 22872 H HD21 . ASN A 1 142 ? -13.103 27.815 -8.379 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 10 ATOM 22873 H HD22 . ASN A 1 142 ? -14.439 28.583 -7.587 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 10 ATOM 22874 N N . SER A 1 143 ? -16.338 23.382 -7.147 1.00 0.00 ? ? ? ? ? 143 SER A N 10 ATOM 22875 C CA . SER A 1 143 ? -17.653 22.866 -7.486 1.00 0.00 ? ? ? ? ? 143 SER A CA 10 ATOM 22876 C C . SER A 1 143 ? -18.669 23.283 -6.421 1.00 0.00 ? ? ? ? ? 143 SER A C 10 ATOM 22877 O O . SER A 1 143 ? -18.660 22.757 -5.309 1.00 0.00 ? ? ? ? ? 143 SER A O 10 ATOM 22878 C CB . SER A 1 143 ? -17.627 21.343 -7.628 1.00 0.00 ? ? ? ? ? 143 SER A CB 10 ATOM 22879 O OG . SER A 1 143 ? -18.881 20.826 -8.067 1.00 0.00 ? ? ? ? ? 143 SER A OG 10 ATOM 22880 H H . SER A 1 143 ? -16.200 23.585 -6.178 1.00 0.00 ? ? ? ? ? 143 SER A H 10 ATOM 22881 H HA . SER A 1 143 ? -17.900 23.316 -8.448 1.00 0.00 ? ? ? ? ? 143 SER A HA 10 ATOM 22882 H HB2 . SER A 1 143 ? -16.850 21.058 -8.337 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 10 ATOM 22883 H HB3 . SER A 1 143 ? -17.366 20.894 -6.670 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 10 ATOM 22884 H HG . SER A 1 143 ? -18.857 19.827 -8.070 1.00 0.00 ? ? ? ? ? 143 SER A HG 10 ATOM 22885 N N . LEU A 1 144 ? -19.522 24.224 -6.798 1.00 0.00 ? ? ? ? ? 144 LEU A N 10 ATOM 22886 C CA . LEU A 1 144 ? -20.542 24.718 -5.889 1.00 0.00 ? ? ? ? ? 144 LEU A CA 10 ATOM 22887 C C . LEU A 1 144 ? -21.899 24.135 -6.288 1.00 0.00 ? ? ? ? ? 144 LEU A C 10 ATOM 22888 O O . LEU A 1 144 ? -22.019 23.486 -7.326 1.00 0.00 ? ? ? ? ? 144 LEU A O 10 ATOM 22889 C CB . LEU A 1 144 ? -20.520 26.247 -5.839 1.00 0.00 ? ? ? ? ? 144 LEU A CB 10 ATOM 22890 C CG . LEU A 1 144 ? -20.614 26.873 -4.446 1.00 0.00 ? ? ? ? ? 144 LEU A CG 10 ATOM 22891 C CD1 . LEU A 1 144 ? -19.224 27.198 -3.896 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 10 ATOM 22892 C CD2 . LEU A 1 144 ? -21.527 28.101 -4.457 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 10 ATOM 22893 H H . LEU A 1 144 ? -19.522 24.647 -7.705 1.00 0.00 ? ? ? ? ? 144 LEU A H 10 ATOM 22894 H HA . LEU A 1 144 ? -20.292 24.359 -4.891 1.00 0.00 ? ? ? ? ? 144 LEU A HA 10 ATOM 22895 H HB2 . LEU A 1 144 ? -19.600 26.593 -6.310 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 10 ATOM 22896 H HB3 . LEU A 1 144 ? -21.348 26.622 -6.441 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 10 ATOM 22897 H HG . LEU A 1 144 ? -21.064 26.144 -3.773 1.00 0.00 ? ? ? ? ? 144 LEU A HG 10 ATOM 22898 H HD11 . LEU A 1 144 ? -18.588 26.315 -3.971 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 10 ATOM 22899 H HD12 . LEU A 1 144 ? -18.785 28.012 -4.473 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 10 ATOM 22900 H HD13 . LEU A 1 144 ? -19.307 27.497 -2.851 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 10 ATOM 22901 H HD21 . LEU A 1 144 ? -21.000 28.942 -4.908 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 10 ATOM 22902 H HD22 . LEU A 1 144 ? -22.424 27.882 -5.036 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 10 ATOM 22903 H HD23 . LEU A 1 144 ? -21.807 28.355 -3.435 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 10 ATOM 22904 N N . MET A 1 145 ? -22.888 24.388 -5.443 1.00 0.00 ? ? ? ? ? 145 MET A N 10 ATOM 22905 C CA . MET A 1 145 ? -24.232 23.897 -5.695 1.00 0.00 ? ? ? ? ? 145 MET A CA 10 ATOM 22906 C C . MET A 1 145 ? -25.271 24.739 -4.952 1.00 0.00 ? ? ? ? ? 145 MET A C 10 ATOM 22907 O O . MET A 1 145 ? -24.972 25.327 -3.914 1.00 0.00 ? ? ? ? ? 145 MET A O 10 ATOM 22908 C CB . MET A 1 145 ? -24.336 22.439 -5.241 1.00 0.00 ? ? ? ? ? 145 MET A CB 10 ATOM 22909 C CG . MET A 1 145 ? -25.377 21.681 -6.067 1.00 0.00 ? ? ? ? ? 145 MET A CG 10 ATOM 22910 S SD . MET A 1 145 ? -24.962 19.946 -6.127 1.00 0.00 ? ? ? ? ? 145 MET A SD 10 ATOM 22911 C CE . MET A 1 145 ? -26.099 19.314 -4.905 1.00 0.00 ? ? ? ? ? 145 MET A CE 10 ATOM 22912 H H . MET A 1 145 ? -22.782 24.917 -4.601 1.00 0.00 ? ? ? ? ? 145 MET A H 10 ATOM 22913 H HA . MET A 1 145 ? -24.381 23.990 -6.770 1.00 0.00 ? ? ? ? ? 145 MET A HA 10 ATOM 22914 H HB2 . MET A 1 145 ? -23.365 21.954 -5.339 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 10 ATOM 22915 H HB3 . MET A 1 145 ? -24.606 22.402 -4.186 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 10 ATOM 22916 H HG2 . MET A 1 145 ? -26.366 21.812 -5.629 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 10 ATOM 22917 H HG3 . MET A 1 145 ? -25.419 22.089 -7.077 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 10 ATOM 22918 H HE1 . MET A 1 145 ? -25.936 18.243 -4.776 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 10 ATOM 22919 H HE2 . MET A 1 145 ? -25.932 19.823 -3.956 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 10 ATOM 22920 H HE3 . MET A 1 145 ? -27.123 19.488 -5.236 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 10 ATOM 22921 N N . LEU A 1 146 ? -26.471 24.769 -5.512 1.00 0.00 ? ? ? ? ? 146 LEU A N 10 ATOM 22922 C CA . LEU A 1 146 ? -27.557 25.529 -4.915 1.00 0.00 ? ? ? ? ? 146 LEU A CA 10 ATOM 22923 C C . LEU A 1 146 ? -28.335 24.629 -3.954 1.00 0.00 ? ? ? ? ? 146 LEU A C 10 ATOM 22924 O O . LEU A 1 146 ? -28.527 23.444 -4.224 1.00 0.00 ? ? ? ? ? 146 LEU A O 10 ATOM 22925 C CB . LEU A 1 146 ? -28.426 26.165 -6.002 1.00 0.00 ? ? ? ? ? 146 LEU A CB 10 ATOM 22926 C CG . LEU A 1 146 ? -28.796 27.635 -5.790 1.00 0.00 ? ? ? ? ? 146 LEU A CG 10 ATOM 22927 C CD1 . LEU A 1 146 ? -29.411 28.233 -7.057 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 10 ATOM 22928 C CD2 . LEU A 1 146 ? -29.710 27.800 -4.575 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 10 ATOM 22929 H H . LEU A 1 146 ? -26.707 24.288 -6.356 1.00 0.00 ? ? ? ? ? 146 LEU A H 10 ATOM 22930 H HA . LEU A 1 146 ? -27.110 26.342 -4.343 1.00 0.00 ? ? ? ? ? 146 LEU A HA 10 ATOM 22931 H HB2 . LEU A 1 146 ? -27.904 26.076 -6.955 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 10 ATOM 22932 H HB3 . LEU A 1 146 ? -29.346 25.588 -6.087 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 10 ATOM 22933 H HG . LEU A 1 146 ? -27.881 28.191 -5.583 1.00 0.00 ? ? ? ? ? 146 LEU A HG 10 ATOM 22934 H HD11 . LEU A 1 146 ? -28.621 28.468 -7.769 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 10 ATOM 22935 H HD12 . LEU A 1 146 ? -30.099 27.513 -7.501 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 10 ATOM 22936 H HD13 . LEU A 1 146 ? -29.954 29.143 -6.802 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 10 ATOM 22937 H HD21 . LEU A 1 146 ? -30.570 28.412 -4.848 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 10 ATOM 22938 H HD22 . LEU A 1 146 ? -30.052 26.820 -4.241 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 10 ATOM 22939 H HD23 . LEU A 1 146 ? -29.159 28.286 -3.770 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 10 ATOM 22940 N N . SER A 1 147 ? -28.764 25.225 -2.851 1.00 0.00 ? ? ? ? ? 147 SER A N 10 ATOM 22941 C CA . SER A 1 147 ? -29.517 24.492 -1.848 1.00 0.00 ? ? ? ? ? 147 SER A CA 10 ATOM 22942 C C . SER A 1 147 ? -30.659 25.359 -1.315 1.00 0.00 ? ? ? ? ? 147 SER A C 10 ATOM 22943 O O . SER A 1 147 ? -30.543 26.583 -1.263 1.00 0.00 ? ? ? ? ? 147 SER A O 10 ATOM 22944 C CB . SER A 1 147 ? -28.612 24.041 -0.700 1.00 0.00 ? ? ? ? ? 147 SER A CB 10 ATOM 22945 O OG . SER A 1 147 ? -27.798 25.104 -0.213 1.00 0.00 ? ? ? ? ? 147 SER A OG 10 ATOM 22946 H H . SER A 1 147 ? -28.604 26.189 -2.639 1.00 0.00 ? ? ? ? ? 147 SER A H 10 ATOM 22947 H HA . SER A 1 147 ? -29.911 23.617 -2.365 1.00 0.00 ? ? ? ? ? 147 SER A HA 10 ATOM 22948 H HB2 . SER A 1 147 ? -29.225 23.652 0.113 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 10 ATOM 22949 H HB3 . SER A 1 147 ? -27.976 23.224 -1.039 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 10 ATOM 22950 H HG . SER A 1 147 ? -28.353 25.925 -0.075 1.00 0.00 ? ? ? ? ? 147 SER A HG 10 ATOM 22951 N N . GLY A 1 148 ? -31.737 24.691 -0.931 1.00 0.00 ? ? ? ? ? 148 GLY A N 10 ATOM 22952 C CA . GLY A 1 148 ? -32.899 25.386 -0.403 1.00 0.00 ? ? ? ? ? 148 GLY A CA 10 ATOM 22953 C C . GLY A 1 148 ? -32.654 25.852 1.033 1.00 0.00 ? ? ? ? ? 148 GLY A C 10 ATOM 22954 O O . GLY A 1 148 ? -31.541 25.740 1.545 1.00 0.00 ? ? ? ? ? 148 GLY A O 10 ATOM 22955 H H . GLY A 1 148 ? -31.824 23.696 -0.976 1.00 0.00 ? ? ? ? ? 148 GLY A H 10 ATOM 22956 H HA2 . GLY A 1 148 ? -33.132 26.244 -1.033 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 10 ATOM 22957 H HA3 . GLY A 1 148 ? -33.766 24.725 -0.431 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 10 ATOM 22958 N N . PRO A 1 149 ? -33.740 26.379 1.660 1.00 0.00 ? ? ? ? ? 149 PRO A N 10 ATOM 22959 C CA . PRO A 1 149 ? -33.653 26.864 3.027 1.00 0.00 ? ? ? ? ? 149 PRO A CA 10 ATOM 22960 C C . PRO A 1 149 ? -33.603 25.700 4.019 1.00 0.00 ? ? ? ? ? 149 PRO A C 10 ATOM 22961 O O . PRO A 1 149 ? -33.877 24.557 3.655 1.00 0.00 ? ? ? ? ? 149 PRO A O 10 ATOM 22962 C CB . PRO A 1 149 ? -34.876 27.747 3.210 1.00 0.00 ? ? ? ? ? 149 PRO A CB 10 ATOM 22963 C CG . PRO A 1 149 ? -35.841 27.358 2.102 1.00 0.00 ? ? ? ? ? 149 PRO A CG 10 ATOM 22964 C CD . PRO A 1 149 ? -35.074 26.528 1.085 1.00 0.00 ? ? ? ? ? 149 PRO A CD 10 ATOM 22965 H HA . PRO A 1 149 ? -32.804 27.374 3.161 1.00 0.00 ? ? ? ? ? 149 PRO A HA 10 ATOM 22966 H HB2 . PRO A 1 149 ? -35.326 27.594 4.191 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 10 ATOM 22967 H HB3 . PRO A 1 149 ? -34.609 28.802 3.142 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 10 ATOM 22968 H HG2 . PRO A 1 149 ? -36.677 26.787 2.507 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 10 ATOM 22969 H HG3 . PRO A 1 149 ? -36.261 28.246 1.631 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 10 ATOM 22970 H HD2 . PRO A 1 149 ? -35.547 25.559 0.926 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 10 ATOM 22971 H HD3 . PRO A 1 149 ? -35.034 27.026 0.117 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 10 ATOM 22972 N N . SER A 1 150 ? -33.251 26.030 5.253 1.00 0.00 ? ? ? ? ? 150 SER A N 10 ATOM 22973 C CA . SER A 1 150 ? -33.162 25.026 6.299 1.00 0.00 ? ? ? ? ? 150 SER A CA 10 ATOM 22974 C C . SER A 1 150 ? -33.894 25.510 7.553 1.00 0.00 ? ? ? ? ? 150 SER A C 10 ATOM 22975 O O . SER A 1 150 ? -33.879 26.700 7.864 1.00 0.00 ? ? ? ? ? 150 SER A O 10 ATOM 22976 C CB . SER A 1 150 ? -31.703 24.702 6.629 1.00 0.00 ? ? ? ? ? 150 SER A CB 10 ATOM 22977 O OG . SER A 1 150 ? -31.455 23.299 6.628 1.00 0.00 ? ? ? ? ? 150 SER A OG 10 ATOM 22978 H H . SER A 1 150 ? -33.030 26.962 5.541 1.00 0.00 ? ? ? ? ? 150 SER A H 10 ATOM 22979 H HA . SER A 1 150 ? -33.647 24.140 5.891 1.00 0.00 ? ? ? ? ? 150 SER A HA 10 ATOM 22980 H HB2 . SER A 1 150 ? -31.051 25.186 5.901 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 10 ATOM 22981 H HB3 . SER A 1 150 ? -31.452 25.114 7.606 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 10 ATOM 22982 H HG . SER A 1 150 ? -31.465 22.950 5.691 1.00 0.00 ? ? ? ? ? 150 SER A HG 10 ATOM 22983 N N . SER A 1 151 ? -34.517 24.563 8.238 1.00 0.00 ? ? ? ? ? 151 SER A N 10 ATOM 22984 C CA . SER A 1 151 ? -35.253 24.878 9.451 1.00 0.00 ? ? ? ? ? 151 SER A CA 10 ATOM 22985 C C . SER A 1 151 ? -34.281 25.100 10.611 1.00 0.00 ? ? ? ? ? 151 SER A C 10 ATOM 22986 O O . SER A 1 151 ? -33.836 24.144 11.244 1.00 0.00 ? ? ? ? ? 151 SER A O 10 ATOM 22987 C CB . SER A 1 151 ? -36.247 23.767 9.796 1.00 0.00 ? ? ? ? ? 151 SER A CB 10 ATOM 22988 O OG . SER A 1 151 ? -37.579 24.106 9.419 1.00 0.00 ? ? ? ? ? 151 SER A OG 10 ATOM 22989 H H . SER A 1 151 ? -34.524 23.598 7.978 1.00 0.00 ? ? ? ? ? 151 SER A H 10 ATOM 22990 H HA . SER A 1 151 ? -35.798 25.796 9.227 1.00 0.00 ? ? ? ? ? 151 SER A HA 10 ATOM 22991 H HB2 . SER A 1 151 ? -35.951 22.847 9.293 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 10 ATOM 22992 H HB3 . SER A 1 151 ? -36.213 23.570 10.867 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 10 ATOM 22993 H HG . SER A 1 151 ? -38.046 24.557 10.180 1.00 0.00 ? ? ? ? ? 151 SER A HG 10 ATOM 22994 N N . GLY A 1 152 ? -33.980 26.367 10.855 1.00 0.00 ? ? ? ? ? 152 GLY A N 10 ATOM 22995 C CA . GLY A 1 152 ? -33.069 26.727 11.927 1.00 0.00 ? ? ? ? ? 152 GLY A CA 10 ATOM 22996 C C . GLY A 1 152 ? -32.178 27.902 11.519 1.00 0.00 ? ? ? ? ? 152 GLY A C 10 ATOM 22997 O O . GLY A 1 152 ? -31.023 27.709 11.144 1.00 0.00 ? ? ? ? ? 152 GLY A O 10 ATOM 22998 H H . GLY A 1 152 ? -34.347 27.139 10.335 1.00 0.00 ? ? ? ? ? 152 GLY A H 10 ATOM 22999 H HA2 . GLY A 1 152 ? -33.637 26.989 12.820 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 10 ATOM 23000 H HA3 . GLY A 1 152 ? -32.448 25.869 12.186 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 10 ATOM 23001 N N . GLY A 1 1 ? -1.842 26.678 -16.917 1.00 0.00 ? ? ? ? ? 1 GLY A N 11 ATOM 23002 C CA . GLY A 1 1 ? -3.231 26.461 -17.288 1.00 0.00 ? ? ? ? ? 1 GLY A CA 11 ATOM 23003 C C . GLY A 1 1 ? -3.479 24.995 -17.648 1.00 0.00 ? ? ? ? ? 1 GLY A C 11 ATOM 23004 O O . GLY A 1 1 ? -2.588 24.317 -18.158 1.00 0.00 ? ? ? ? ? 1 GLY A O 11 ATOM 23005 H 1H . GLY A 1 1 ? -1.192 26.031 -17.317 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 11 ATOM 23006 H HA2 . GLY A 1 1 ? -3.880 26.752 -16.463 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 11 ATOM 23007 H HA3 . GLY A 1 1 ? -3.488 27.096 -18.135 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 11 ATOM 23008 N N . SER A 1 2 ? -4.695 24.548 -17.369 1.00 0.00 ? ? ? ? ? 2 SER A N 11 ATOM 23009 C CA . SER A 1 2 ? -5.072 23.175 -17.657 1.00 0.00 ? ? ? ? ? 2 SER A CA 11 ATOM 23010 C C . SER A 1 2 ? -6.596 23.053 -17.718 1.00 0.00 ? ? ? ? ? 2 SER A C 11 ATOM 23011 O O . SER A 1 2 ? -7.281 23.272 -16.720 1.00 0.00 ? ? ? ? ? 2 SER A O 11 ATOM 23012 C CB . SER A 1 2 ? -4.505 22.216 -16.608 1.00 0.00 ? ? ? ? ? 2 SER A CB 11 ATOM 23013 O OG . SER A 1 2 ? -5.112 22.401 -15.332 1.00 0.00 ? ? ? ? ? 2 SER A OG 11 ATOM 23014 H H . SER A 1 2 ? -5.414 25.106 -16.954 1.00 0.00 ? ? ? ? ? 2 SER A H 11 ATOM 23015 H HA . SER A 1 2 ? -4.631 22.952 -18.628 1.00 0.00 ? ? ? ? ? 2 SER A HA 11 ATOM 23016 H HB2 . SER A 1 2 ? -4.657 21.188 -16.936 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 11 ATOM 23017 H HB3 . SER A 1 2 ? -3.429 22.367 -16.522 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 11 ATOM 23018 H HG . SER A 1 2 ? -4.502 22.071 -14.612 1.00 0.00 ? ? ? ? ? 2 SER A HG 11 ATOM 23019 N N . SER A 1 3 ? -7.082 22.703 -18.900 1.00 0.00 ? ? ? ? ? 3 SER A N 11 ATOM 23020 C CA . SER A 1 3 ? -8.513 22.549 -19.105 1.00 0.00 ? ? ? ? ? 3 SER A CA 11 ATOM 23021 C C . SER A 1 3 ? -9.117 21.719 -17.972 1.00 0.00 ? ? ? ? ? 3 SER A C 11 ATOM 23022 O O . SER A 1 3 ? -9.969 22.204 -17.228 1.00 0.00 ? ? ? ? ? 3 SER A O 11 ATOM 23023 C CB . SER A 1 3 ? -8.808 21.897 -20.457 1.00 0.00 ? ? ? ? ? 3 SER A CB 11 ATOM 23024 O OG . SER A 1 3 ? -10.130 21.369 -20.517 1.00 0.00 ? ? ? ? ? 3 SER A OG 11 ATOM 23025 H H . SER A 1 3 ? -6.518 22.527 -19.707 1.00 0.00 ? ? ? ? ? 3 SER A H 11 ATOM 23026 H HA . SER A 1 3 ? -8.916 23.562 -19.095 1.00 0.00 ? ? ? ? ? 3 SER A HA 11 ATOM 23027 H HB2 . SER A 1 3 ? -8.675 22.631 -21.251 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 11 ATOM 23028 H HB3 . SER A 1 3 ? -8.090 21.097 -20.639 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 11 ATOM 23029 H HG . SER A 1 3 ? -10.719 21.844 -19.864 1.00 0.00 ? ? ? ? ? 3 SER A HG 11 ATOM 23030 N N . GLY A 1 4 ? -8.654 20.482 -17.875 1.00 0.00 ? ? ? ? ? 4 GLY A N 11 ATOM 23031 C CA . GLY A 1 4 ? -9.138 19.579 -16.844 1.00 0.00 ? ? ? ? ? 4 GLY A CA 11 ATOM 23032 C C . GLY A 1 4 ? -9.008 18.121 -17.287 1.00 0.00 ? ? ? ? ? 4 GLY A C 11 ATOM 23033 O O . GLY A 1 4 ? -9.948 17.548 -17.836 1.00 0.00 ? ? ? ? ? 4 GLY A O 11 ATOM 23034 H H . GLY A 1 4 ? -7.961 20.095 -18.483 1.00 0.00 ? ? ? ? ? 4 GLY A H 11 ATOM 23035 H HA2 . GLY A 1 4 ? -8.575 19.736 -15.924 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 11 ATOM 23036 H HA3 . GLY A 1 4 ? -10.181 19.803 -16.621 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 11 ATOM 23037 N N . SER A 1 5 ? -7.834 17.561 -17.031 1.00 0.00 ? ? ? ? ? 5 SER A N 11 ATOM 23038 C CA . SER A 1 5 ? -7.569 16.180 -17.397 1.00 0.00 ? ? ? ? ? 5 SER A CA 11 ATOM 23039 C C . SER A 1 5 ? -6.463 15.607 -16.508 1.00 0.00 ? ? ? ? ? 5 SER A C 11 ATOM 23040 O O . SER A 1 5 ? -5.337 16.100 -16.516 1.00 0.00 ? ? ? ? ? 5 SER A O 11 ATOM 23041 C CB . SER A 1 5 ? -7.177 16.066 -18.871 1.00 0.00 ? ? ? ? ? 5 SER A CB 11 ATOM 23042 O OG . SER A 1 5 ? -8.274 16.341 -19.738 1.00 0.00 ? ? ? ? ? 5 SER A OG 11 ATOM 23043 H H . SER A 1 5 ? -7.075 18.033 -16.585 1.00 0.00 ? ? ? ? ? 5 SER A H 11 ATOM 23044 H HA . SER A 1 5 ? -8.507 15.651 -17.229 1.00 0.00 ? ? ? ? ? 5 SER A HA 11 ATOM 23045 H HB2 . SER A 1 5 ? -6.363 16.759 -19.085 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 11 ATOM 23046 H HB3 . SER A 1 5 ? -6.800 15.062 -19.070 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 11 ATOM 23047 H HG . SER A 1 5 ? -8.370 17.328 -19.866 1.00 0.00 ? ? ? ? ? 5 SER A HG 11 ATOM 23048 N N . SER A 1 6 ? -6.824 14.573 -15.762 1.00 0.00 ? ? ? ? ? 6 SER A N 11 ATOM 23049 C CA . SER A 1 6 ? -5.877 13.928 -14.869 1.00 0.00 ? ? ? ? ? 6 SER A CA 11 ATOM 23050 C C . SER A 1 6 ? -5.542 12.527 -15.385 1.00 0.00 ? ? ? ? ? 6 SER A C 11 ATOM 23051 O O . SER A 1 6 ? -6.110 11.539 -14.921 1.00 0.00 ? ? ? ? ? 6 SER A O 11 ATOM 23052 C CB . SER A 1 6 ? -6.428 13.851 -13.443 1.00 0.00 ? ? ? ? ? 6 SER A CB 11 ATOM 23053 O OG . SER A 1 6 ? -6.546 15.139 -12.847 1.00 0.00 ? ? ? ? ? 6 SER A OG 11 ATOM 23054 H H . SER A 1 6 ? -7.743 14.178 -15.761 1.00 0.00 ? ? ? ? ? 6 SER A H 11 ATOM 23055 H HA . SER A 1 6 ? -4.990 14.562 -14.881 1.00 0.00 ? ? ? ? ? 6 SER A HA 11 ATOM 23056 H HB2 . SER A 1 6 ? -7.404 13.367 -13.458 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 11 ATOM 23057 H HB3 . SER A 1 6 ? -5.772 13.228 -12.835 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 11 ATOM 23058 H HG . SER A 1 6 ? -7.277 15.135 -12.164 1.00 0.00 ? ? ? ? ? 6 SER A HG 11 ATOM 23059 N N . GLY A 1 7 ? -4.622 12.486 -16.337 1.00 0.00 ? ? ? ? ? 7 GLY A N 11 ATOM 23060 C CA . GLY A 1 7 ? -4.206 11.222 -16.921 1.00 0.00 ? ? ? ? ? 7 GLY A CA 11 ATOM 23061 C C . GLY A 1 7 ? -5.391 10.494 -17.557 1.00 0.00 ? ? ? ? ? 7 GLY A C 11 ATOM 23062 O O . GLY A 1 7 ? -6.542 10.882 -17.358 1.00 0.00 ? ? ? ? ? 7 GLY A O 11 ATOM 23063 H H . GLY A 1 7 ? -4.165 13.294 -16.709 1.00 0.00 ? ? ? ? ? 7 GLY A H 11 ATOM 23064 H HA2 . GLY A 1 7 ? -3.438 11.401 -17.674 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 11 ATOM 23065 H HA3 . GLY A 1 7 ? -3.758 10.592 -16.152 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 11 ATOM 23066 N N . LYS A 1 8 ? -5.071 9.452 -18.310 1.00 0.00 ? ? ? ? ? 8 LYS A N 11 ATOM 23067 C CA . LYS A 1 8 ? -6.095 8.667 -18.977 1.00 0.00 ? ? ? ? ? 8 LYS A CA 11 ATOM 23068 C C . LYS A 1 8 ? -5.681 7.194 -18.982 1.00 0.00 ? ? ? ? ? 8 LYS A C 11 ATOM 23069 O O . LYS A 1 8 ? -5.830 6.507 -19.990 1.00 0.00 ? ? ? ? ? 8 LYS A O 11 ATOM 23070 C CB . LYS A 1 8 ? -6.379 9.230 -20.371 1.00 0.00 ? ? ? ? ? 8 LYS A CB 11 ATOM 23071 C CG . LYS A 1 8 ? -5.119 9.849 -20.980 1.00 0.00 ? ? ? ? ? 8 LYS A CG 11 ATOM 23072 C CD . LYS A 1 8 ? -5.427 10.505 -22.327 1.00 0.00 ? ? ? ? ? 8 LYS A CD 11 ATOM 23073 C CE . LYS A 1 8 ? -5.469 12.029 -22.198 1.00 0.00 ? ? ? ? ? 8 LYS A CE 11 ATOM 23074 N NZ . LYS A 1 8 ? -5.644 12.657 -23.527 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 11 ATOM 23075 H H . LYS A 1 8 ? -4.133 9.144 -18.467 1.00 0.00 ? ? ? ? ? 8 LYS A H 11 ATOM 23076 H HA . LYS A 1 8 ? -7.012 8.766 -18.397 1.00 0.00 ? ? ? ? ? 8 LYS A HA 11 ATOM 23077 H HB2 . LYS A 1 8 ? -6.748 8.436 -21.020 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 11 ATOM 23078 H HB3 . LYS A 1 8 ? -7.166 9.982 -20.310 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 11 ATOM 23079 H HG2 . LYS A 1 8 ? -4.708 10.591 -20.295 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 11 ATOM 23080 H HG3 . LYS A 1 8 ? -4.359 9.080 -21.111 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 11 ATOM 23081 H HD2 . LYS A 1 8 ? -4.668 10.219 -23.056 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 11 ATOM 23082 H HD3 . LYS A 1 8 ? -6.383 10.142 -22.703 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 11 ATOM 23083 H HE2 . LYS A 1 8 ? -6.288 12.322 -21.540 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 11 ATOM 23084 H HE3 . LYS A 1 8 ? -4.548 12.387 -21.739 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 11 ATOM 23085 H HZ1 . LYS A 1 8 ? -6.489 13.192 -23.534 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 11 ATOM 23086 H HZ2 . LYS A 1 8 ? -4.868 13.258 -23.717 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 11 ATOM 23087 H HZ3 . LYS A 1 8 ? -5.694 11.946 -24.228 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 11 ATOM 23088 N N . LYS A 1 9 ? -5.168 6.754 -17.842 1.00 0.00 ? ? ? ? ? 9 LYS A N 11 ATOM 23089 C CA . LYS A 1 9 ? -4.731 5.375 -17.702 1.00 0.00 ? ? ? ? ? 9 LYS A CA 11 ATOM 23090 C C . LYS A 1 9 ? -5.196 4.832 -16.349 1.00 0.00 ? ? ? ? ? 9 LYS A C 11 ATOM 23091 O O . LYS A 1 9 ? -5.535 5.601 -15.451 1.00 0.00 ? ? ? ? ? 9 LYS A O 11 ATOM 23092 C CB . LYS A 1 9 ? -3.221 5.267 -17.922 1.00 0.00 ? ? ? ? ? 9 LYS A CB 11 ATOM 23093 C CG . LYS A 1 9 ? -2.455 5.589 -16.637 1.00 0.00 ? ? ? ? ? 9 LYS A CG 11 ATOM 23094 C CD . LYS A 1 9 ? -1.300 6.553 -16.915 1.00 0.00 ? ? ? ? ? 9 LYS A CD 11 ATOM 23095 C CE . LYS A 1 9 ? -1.629 7.961 -16.414 1.00 0.00 ? ? ? ? ? 9 LYS A CE 11 ATOM 23096 N NZ . LYS A 1 9 ? -0.479 8.530 -15.675 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 11 ATOM 23097 H H . LYS A 1 9 ? -5.050 7.319 -17.026 1.00 0.00 ? ? ? ? ? 9 LYS A H 11 ATOM 23098 H HA . LYS A 1 9 ? -5.214 4.797 -18.490 1.00 0.00 ? ? ? ? ? 9 LYS A HA 11 ATOM 23099 H HB2 . LYS A 1 9 ? -2.969 4.260 -18.257 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 11 ATOM 23100 H HB3 . LYS A 1 9 ? -2.915 5.951 -18.714 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 11 ATOM 23101 H HG2 . LYS A 1 9 ? -3.133 6.029 -15.906 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 11 ATOM 23102 H HG3 . LYS A 1 9 ? -2.068 4.669 -16.200 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 11 ATOM 23103 H HD2 . LYS A 1 9 ? -0.394 6.192 -16.427 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 11 ATOM 23104 H HD3 . LYS A 1 9 ? -1.095 6.583 -17.985 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 11 ATOM 23105 H HE2 . LYS A 1 9 ? -1.881 8.604 -17.257 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 11 ATOM 23106 H HE3 . LYS A 1 9 ? -2.504 7.928 -15.766 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 11 ATOM 23107 H HZ1 . LYS A 1 9 ? -0.814 9.089 -14.916 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 11 ATOM 23108 H HZ2 . LYS A 1 9 ? 0.088 7.788 -15.318 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 11 ATOM 23109 H HZ3 . LYS A 1 9 ? 0.065 9.098 -16.292 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 11 ATOM 23110 N N . PRO A 1 10 ? -5.197 3.476 -16.243 1.00 0.00 ? ? ? ? ? 10 PRO A N 11 ATOM 23111 C CA . PRO A 1 10 ? -5.614 2.822 -15.015 1.00 0.00 ? ? ? ? ? 10 PRO A CA 11 ATOM 23112 C C . PRO A 1 10 ? -4.535 2.940 -13.937 1.00 0.00 ? ? ? ? ? 10 PRO A C 11 ATOM 23113 O O . PRO A 1 10 ? -3.407 3.339 -14.223 1.00 0.00 ? ? ? ? ? 10 PRO A O 11 ATOM 23114 C CB . PRO A 1 10 ? -5.900 1.383 -15.413 1.00 0.00 ? ? ? ? ? 10 PRO A CB 11 ATOM 23115 C CG . PRO A 1 10 ? -5.192 1.170 -16.741 1.00 0.00 ? ? ? ? ? 10 PRO A CG 11 ATOM 23116 C CD . PRO A 1 10 ? -4.802 2.534 -17.286 1.00 0.00 ? ? ? ? ? 10 PRO A CD 11 ATOM 23117 H HA . PRO A 1 10 ? -6.425 3.271 -14.640 1.00 0.00 ? ? ? ? ? 10 PRO A HA 11 ATOM 23118 H HB2 . PRO A 1 10 ? -5.533 0.688 -14.659 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 11 ATOM 23119 H HB3 . PRO A 1 10 ? -6.972 1.211 -15.510 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 11 ATOM 23120 H HG2 . PRO A 1 10 ? -4.309 0.545 -16.607 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 11 ATOM 23121 H HG3 . PRO A 1 10 ? -5.845 0.651 -17.443 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 11 ATOM 23122 H HD2 . PRO A 1 10 ? -3.731 2.589 -17.485 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 11 ATOM 23123 H HD3 . PRO A 1 10 ? -5.312 2.746 -18.225 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 11 ATOM 23124 N N . LEU A 1 11 ? -4.919 2.586 -12.719 1.00 0.00 ? ? ? ? ? 11 LEU A N 11 ATOM 23125 C CA . LEU A 1 11 ? -3.998 2.647 -11.597 1.00 0.00 ? ? ? ? ? 11 LEU A CA 11 ATOM 23126 C C . LEU A 1 11 ? -2.759 1.808 -11.913 1.00 0.00 ? ? ? ? ? 11 LEU A C 11 ATOM 23127 O O . LEU A 1 11 ? -2.703 1.140 -12.944 1.00 0.00 ? ? ? ? ? 11 LEU A O 11 ATOM 23128 C CB . LEU A 1 11 ? -4.704 2.238 -10.302 1.00 0.00 ? ? ? ? ? 11 LEU A CB 11 ATOM 23129 C CG . LEU A 1 11 ? -5.018 3.371 -9.322 1.00 0.00 ? ? ? ? ? 11 LEU A CG 11 ATOM 23130 C CD1 . LEU A 1 11 ? -6.368 4.014 -9.643 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 11 ATOM 23131 C CD2 . LEU A 1 11 ? -4.946 2.880 -7.875 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 11 ATOM 23132 H H . LEU A 1 11 ? -5.838 2.262 -12.495 1.00 0.00 ? ? ? ? ? 11 LEU A H 11 ATOM 23133 H HA . LEU A 1 11 ? -3.692 3.687 -11.482 1.00 0.00 ? ? ? ? ? 11 LEU A HA 11 ATOM 23134 H HB2 . LEU A 1 11 ? -5.638 1.740 -10.562 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 11 ATOM 23135 H HB3 . LEU A 1 11 ? -4.083 1.503 -9.790 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 11 ATOM 23136 H HG . LEU A 1 11 ? -4.258 4.143 -9.439 1.00 0.00 ? ? ? ? ? 11 LEU A HG 11 ATOM 23137 H HD11 . LEU A 1 11 ? -7.055 3.253 -10.013 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 11 ATOM 23138 H HD12 . LEU A 1 11 ? -6.779 4.466 -8.740 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 11 ATOM 23139 H HD13 . LEU A 1 11 ? -6.233 4.783 -10.404 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 11 ATOM 23140 H HD21 . LEU A 1 11 ? -5.139 3.713 -7.199 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 11 ATOM 23141 H HD22 . LEU A 1 11 ? -5.693 2.102 -7.718 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 11 ATOM 23142 H HD23 . LEU A 1 11 ? -3.953 2.475 -7.678 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 11 ATOM 23143 N N . SER A 1 12 ? -1.795 1.869 -11.006 1.00 0.00 ? ? ? ? ? 12 SER A N 11 ATOM 23144 C CA . SER A 1 12 ? -0.559 1.123 -11.175 1.00 0.00 ? ? ? ? ? 12 SER A CA 11 ATOM 23145 C C . SER A 1 12 ? -0.446 0.047 -10.094 1.00 0.00 ? ? ? ? ? 12 SER A C 11 ATOM 23146 O O . SER A 1 12 ? -0.994 0.197 -9.004 1.00 0.00 ? ? ? ? ? 12 SER A O 11 ATOM 23147 C CB . SER A 1 12 ? 0.656 2.052 -11.129 1.00 0.00 ? ? ? ? ? 12 SER A CB 11 ATOM 23148 O OG . SER A 1 12 ? 0.659 2.870 -9.963 1.00 0.00 ? ? ? ? ? 12 SER A OG 11 ATOM 23149 H H . SER A 1 12 ? -1.847 2.415 -10.170 1.00 0.00 ? ? ? ? ? 12 SER A H 11 ATOM 23150 H HA . SER A 1 12 ? -0.630 0.668 -12.163 1.00 0.00 ? ? ? ? ? 12 SER A HA 11 ATOM 23151 H HB2 . SER A 1 12 ? 1.569 1.457 -11.157 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 11 ATOM 23152 H HB3 . SER A 1 12 ? 0.662 2.685 -12.016 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 11 ATOM 23153 H HG . SER A 1 12 ? 1.180 3.706 -10.132 1.00 0.00 ? ? ? ? ? 12 SER A HG 11 ATOM 23154 N N . VAL A 1 13 ? 0.270 -1.015 -10.434 1.00 0.00 ? ? ? ? ? 13 VAL A N 11 ATOM 23155 C CA . VAL A 1 13 ? 0.462 -2.116 -9.506 1.00 0.00 ? ? ? ? ? 13 VAL A CA 11 ATOM 23156 C C . VAL A 1 13 ? 1.904 -2.620 -9.611 1.00 0.00 ? ? ? ? ? 13 VAL A C 11 ATOM 23157 O O . VAL A 1 13 ? 2.356 -2.999 -10.690 1.00 0.00 ? ? ? ? ? 13 VAL A O 11 ATOM 23158 C CB . VAL A 1 13 ? -0.574 -3.211 -9.771 1.00 0.00 ? ? ? ? ? 13 VAL A CB 11 ATOM 23159 C CG1 . VAL A 1 13 ? -0.266 -4.466 -8.952 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 11 ATOM 23160 C CG2 . VAL A 1 13 ? -1.990 -2.705 -9.489 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 11 ATOM 23161 H H . VAL A 1 13 ? 0.713 -1.129 -11.324 1.00 0.00 ? ? ? ? ? 13 VAL A H 11 ATOM 23162 H HA . VAL A 1 13 ? 0.297 -1.731 -8.500 1.00 0.00 ? ? ? ? ? 13 VAL A HA 11 ATOM 23163 H HB . VAL A 1 13 ? -0.517 -3.478 -10.826 1.00 0.00 ? ? ? ? ? 13 VAL A HB 11 ATOM 23164 H HG11 . VAL A 1 13 ? 0.467 -4.227 -8.182 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 11 ATOM 23165 H HG12 . VAL A 1 13 ? -1.182 -4.826 -8.482 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 11 ATOM 23166 H HG13 . VAL A 1 13 ? 0.134 -5.239 -9.607 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 11 ATOM 23167 H HG21 . VAL A 1 13 ? -2.621 -3.541 -9.187 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 11 ATOM 23168 H HG22 . VAL A 1 13 ? -1.959 -1.965 -8.689 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 11 ATOM 23169 H HG23 . VAL A 1 13 ? -2.399 -2.248 -10.390 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 11 ATOM 23170 N N . PHE A 1 14 ? 2.585 -2.607 -8.475 1.00 0.00 ? ? ? ? ? 14 PHE A N 11 ATOM 23171 C CA . PHE A 1 14 ? 3.965 -3.057 -8.425 1.00 0.00 ? ? ? ? ? 14 PHE A CA 11 ATOM 23172 C C . PHE A 1 14 ? 4.049 -4.581 -8.534 1.00 0.00 ? ? ? ? ? 14 PHE A C 11 ATOM 23173 O O . PHE A 1 14 ? 3.925 -5.287 -7.534 1.00 0.00 ? ? ? ? ? 14 PHE A O 11 ATOM 23174 C CB . PHE A 1 14 ? 4.529 -2.624 -7.070 1.00 0.00 ? ? ? ? ? 14 PHE A CB 11 ATOM 23175 C CG . PHE A 1 14 ? 5.900 -3.220 -6.747 1.00 0.00 ? ? ? ? ? 14 PHE A CG 11 ATOM 23176 C CD1 . PHE A 1 14 ? 6.919 -3.107 -7.641 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 11 ATOM 23177 C CD2 . PHE A 1 14 ? 6.101 -3.862 -5.565 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 11 ATOM 23178 C CE1 . PHE A 1 14 ? 8.191 -3.660 -7.341 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 11 ATOM 23179 C CE2 . PHE A 1 14 ? 7.374 -4.415 -5.265 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 11 ATOM 23180 C CZ . PHE A 1 14 ? 8.393 -4.303 -6.159 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 11 ATOM 23181 H H . PHE A 1 14 ? 2.210 -2.297 -7.601 1.00 0.00 ? ? ? ? ? 14 PHE A H 11 ATOM 23182 H HA . PHE A 1 14 ? 4.484 -2.605 -9.270 1.00 0.00 ? ? ? ? ? 14 PHE A HA 11 ATOM 23183 H HB2 . PHE A 1 14 ? 4.602 -1.536 -7.050 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 11 ATOM 23184 H HB3 . PHE A 1 14 ? 3.826 -2.910 -6.287 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 11 ATOM 23185 H HD1 . PHE A 1 14 ? 6.757 -2.593 -8.588 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 11 ATOM 23186 H HD2 . PHE A 1 14 ? 5.285 -3.952 -4.848 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 11 ATOM 23187 H HE1 . PHE A 1 14 ? 9.008 -3.570 -8.058 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 11 ATOM 23188 H HE2 . PHE A 1 14 ? 7.535 -4.930 -4.317 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 11 ATOM 23189 H HZ . PHE A 1 14 ? 9.370 -4.727 -5.929 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 11 ATOM 23190 N N . LYS A 1 15 ? 4.259 -5.044 -9.758 1.00 0.00 ? ? ? ? ? 15 LYS A N 11 ATOM 23191 C CA . LYS A 1 15 ? 4.361 -6.471 -10.011 1.00 0.00 ? ? ? ? ? 15 LYS A CA 11 ATOM 23192 C C . LYS A 1 15 ? 5.534 -7.044 -9.212 1.00 0.00 ? ? ? ? ? 15 LYS A C 11 ATOM 23193 O O . LYS A 1 15 ? 6.686 -6.931 -9.628 1.00 0.00 ? ? ? ? ? 15 LYS A O 11 ATOM 23194 C CB . LYS A 1 15 ? 4.448 -6.744 -11.514 1.00 0.00 ? ? ? ? ? 15 LYS A CB 11 ATOM 23195 C CG . LYS A 1 15 ? 3.269 -6.112 -12.255 1.00 0.00 ? ? ? ? ? 15 LYS A CG 11 ATOM 23196 C CD . LYS A 1 15 ? 1.964 -6.843 -11.932 1.00 0.00 ? ? ? ? ? 15 LYS A CD 11 ATOM 23197 C CE . LYS A 1 15 ? 0.754 -5.938 -12.175 1.00 0.00 ? ? ? ? ? 15 LYS A CE 11 ATOM 23198 N NZ . LYS A 1 15 ? 0.398 -5.923 -13.611 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 11 ATOM 23199 H H . LYS A 1 15 ? 4.359 -4.463 -10.566 1.00 0.00 ? ? ? ? ? 15 LYS A H 11 ATOM 23200 H HA . LYS A 1 15 ? 3.441 -6.933 -9.653 1.00 0.00 ? ? ? ? ? 15 LYS A HA 11 ATOM 23201 H HB2 . LYS A 1 15 ? 5.384 -6.346 -11.906 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 11 ATOM 23202 H HB3 . LYS A 1 15 ? 4.461 -7.819 -11.692 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 11 ATOM 23203 H HG2 . LYS A 1 15 ? 3.180 -5.062 -11.977 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 11 ATOM 23204 H HG3 . LYS A 1 15 ? 3.451 -6.144 -13.329 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 11 ATOM 23205 H HD2 . LYS A 1 15 ? 1.882 -7.738 -12.549 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 11 ATOM 23206 H HD3 . LYS A 1 15 ? 1.974 -7.172 -10.893 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 11 ATOM 23207 H HE2 . LYS A 1 15 ? -0.094 -6.290 -11.587 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 11 ATOM 23208 H HE3 . LYS A 1 15 ? 0.977 -4.926 -11.838 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 11 ATOM 23209 H HZ1 . LYS A 1 15 ? 1.105 -6.398 -14.135 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 11 ATOM 23210 H HZ2 . LYS A 1 15 ? -0.480 -6.383 -13.742 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 11 ATOM 23211 H HZ3 . LYS A 1 15 ? 0.328 -4.977 -13.927 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 11 ATOM 23212 N N . GLY A 1 16 ? 5.200 -7.646 -8.081 1.00 0.00 ? ? ? ? ? 16 GLY A N 11 ATOM 23213 C CA . GLY A 1 16 ? 6.211 -8.237 -7.220 1.00 0.00 ? ? ? ? ? 16 GLY A CA 11 ATOM 23214 C C . GLY A 1 16 ? 6.538 -9.666 -7.659 1.00 0.00 ? ? ? ? ? 16 GLY A C 11 ATOM 23215 O O . GLY A 1 16 ? 5.732 -10.314 -8.326 1.00 0.00 ? ? ? ? ? 16 GLY A O 11 ATOM 23216 H H . GLY A 1 16 ? 4.260 -7.734 -7.750 1.00 0.00 ? ? ? ? ? 16 GLY A H 11 ATOM 23217 H HA2 . GLY A 1 16 ? 7.115 -7.629 -7.246 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 11 ATOM 23218 H HA3 . GLY A 1 16 ? 5.859 -8.241 -6.189 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 11 ATOM 23219 N N . PRO A 1 17 ? 7.753 -10.127 -7.258 1.00 0.00 ? ? ? ? ? 17 PRO A N 11 ATOM 23220 C CA . PRO A 1 17 ? 8.196 -11.467 -7.602 1.00 0.00 ? ? ? ? ? 17 PRO A CA 11 ATOM 23221 C C . PRO A 1 17 ? 7.478 -12.517 -6.753 1.00 0.00 ? ? ? ? ? 17 PRO A C 11 ATOM 23222 O O . PRO A 1 17 ? 7.471 -13.699 -7.095 1.00 0.00 ? ? ? ? ? 17 PRO A O 11 ATOM 23223 C CB . PRO A 1 17 ? 9.700 -11.452 -7.383 1.00 0.00 ? ? ? ? ? 17 PRO A CB 11 ATOM 23224 C CG . PRO A 1 17 ? 9.979 -10.258 -6.486 1.00 0.00 ? ? ? ? ? 17 PRO A CG 11 ATOM 23225 C CD . PRO A 1 17 ? 8.733 -9.387 -6.468 1.00 0.00 ? ? ? ? ? 17 PRO A CD 11 ATOM 23226 H HA . PRO A 1 17 ? 7.962 -11.676 -8.552 1.00 0.00 ? ? ? ? ? 17 PRO A HA 11 ATOM 23227 H HB2 . PRO A 1 17 ? 10.035 -12.378 -6.916 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 11 ATOM 23228 H HB3 . PRO A 1 17 ? 10.232 -11.362 -8.330 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 11 ATOM 23229 H HG2 . PRO A 1 17 ? 10.228 -10.587 -5.477 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 11 ATOM 23230 H HG3 . PRO A 1 17 ? 10.834 -9.693 -6.857 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 11 ATOM 23231 H HD2 . PRO A 1 17 ? 8.379 -9.223 -5.450 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 11 ATOM 23232 H HD3 . PRO A 1 17 ? 8.929 -8.405 -6.899 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 11 ATOM 23233 N N . LEU A 1 18 ? 6.890 -12.049 -5.662 1.00 0.00 ? ? ? ? ? 18 LEU A N 11 ATOM 23234 C CA . LEU A 1 18 ? 6.171 -12.933 -4.761 1.00 0.00 ? ? ? ? ? 18 LEU A CA 11 ATOM 23235 C C . LEU A 1 18 ? 4.736 -12.428 -4.595 1.00 0.00 ? ? ? ? ? 18 LEU A C 11 ATOM 23236 O O . LEU A 1 18 ? 3.805 -12.992 -5.167 1.00 0.00 ? ? ? ? ? 18 LEU A O 11 ATOM 23237 C CB . LEU A 1 18 ? 6.927 -13.082 -3.439 1.00 0.00 ? ? ? ? ? 18 LEU A CB 11 ATOM 23238 C CG . LEU A 1 18 ? 8.452 -12.983 -3.524 1.00 0.00 ? ? ? ? ? 18 LEU A CG 11 ATOM 23239 C CD1 . LEU A 1 18 ? 9.055 -12.637 -2.161 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 11 ATOM 23240 C CD2 . LEU A 1 18 ? 9.052 -14.263 -4.109 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 11 ATOM 23241 H H . LEU A 1 18 ? 6.900 -11.086 -5.391 1.00 0.00 ? ? ? ? ? 18 LEU A H 11 ATOM 23242 H HA . LEU A 1 18 ? 6.139 -13.918 -5.226 1.00 0.00 ? ? ? ? ? 18 LEU A HA 11 ATOM 23243 H HB2 . LEU A 1 18 ? 6.571 -12.315 -2.751 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 11 ATOM 23244 H HB3 . LEU A 1 18 ? 6.669 -14.046 -3.002 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 11 ATOM 23245 H HG . LEU A 1 18 ? 8.704 -12.169 -4.204 1.00 0.00 ? ? ? ? ? 18 LEU A HG 11 ATOM 23246 H HD11 . LEU A 1 18 ? 8.479 -11.834 -1.702 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 11 ATOM 23247 H HD12 . LEU A 1 18 ? 9.029 -13.517 -1.518 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 11 ATOM 23248 H HD13 . LEU A 1 18 ? 10.088 -12.314 -2.293 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 11 ATOM 23249 H HD21 . LEU A 1 18 ? 10.036 -14.045 -4.525 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 11 ATOM 23250 H HD22 . LEU A 1 18 ? 9.148 -15.012 -3.322 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 11 ATOM 23251 H HD23 . LEU A 1 18 ? 8.401 -14.643 -4.896 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 11 ATOM 23252 N N . LEU A 1 19 ? 4.603 -11.369 -3.809 1.00 0.00 ? ? ? ? ? 19 LEU A N 11 ATOM 23253 C CA . LEU A 1 19 ? 3.297 -10.782 -3.560 1.00 0.00 ? ? ? ? ? 19 LEU A CA 11 ATOM 23254 C C . LEU A 1 19 ? 3.206 -9.433 -4.276 1.00 0.00 ? ? ? ? ? 19 LEU A C 11 ATOM 23255 O O . LEU A 1 19 ? 4.061 -8.568 -4.091 1.00 0.00 ? ? ? ? ? 19 LEU A O 11 ATOM 23256 C CB . LEU A 1 19 ? 3.024 -10.700 -2.057 1.00 0.00 ? ? ? ? ? 19 LEU A CB 11 ATOM 23257 C CG . LEU A 1 19 ? 1.963 -9.687 -1.622 1.00 0.00 ? ? ? ? ? 19 LEU A CG 11 ATOM 23258 C CD1 . LEU A 1 19 ? 2.552 -8.277 -1.542 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 11 ATOM 23259 C CD2 . LEU A 1 19 ? 0.740 -9.746 -2.539 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 11 ATOM 23260 H H . LEU A 1 19 ? 5.365 -10.916 -3.347 1.00 0.00 ? ? ? ? ? 19 LEU A H 11 ATOM 23261 H HA . LEU A 1 19 ? 2.551 -11.451 -3.987 1.00 0.00 ? ? ? ? ? 19 LEU A HA 11 ATOM 23262 H HB2 . LEU A 1 19 ? 2.719 -11.687 -1.709 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 11 ATOM 23263 H HB3 . LEU A 1 19 ? 3.958 -10.458 -1.550 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 11 ATOM 23264 H HG . LEU A 1 19 ? 1.627 -9.953 -0.620 1.00 0.00 ? ? ? ? ? 19 LEU A HG 11 ATOM 23265 H HD11 . LEU A 1 19 ? 2.667 -7.874 -2.548 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 11 ATOM 23266 H HD12 . LEU A 1 19 ? 1.883 -7.636 -0.968 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 11 ATOM 23267 H HD13 . LEU A 1 19 ? 3.525 -8.317 -1.053 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 11 ATOM 23268 H HD21 . LEU A 1 19 ? 0.965 -10.368 -3.406 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 11 ATOM 23269 H HD22 . LEU A 1 19 ? -0.102 -10.173 -1.994 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 11 ATOM 23270 H HD23 . LEU A 1 19 ? 0.485 -8.739 -2.870 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 11 ATOM 23271 N N . HIS A 1 20 ? 2.160 -9.294 -5.078 1.00 0.00 ? ? ? ? ? 20 HIS A N 11 ATOM 23272 C CA . HIS A 1 20 ? 1.946 -8.065 -5.822 1.00 0.00 ? ? ? ? ? 20 HIS A CA 11 ATOM 23273 C C . HIS A 1 20 ? 1.352 -7.001 -4.896 1.00 0.00 ? ? ? ? ? 20 HIS A C 11 ATOM 23274 O O . HIS A 1 20 ? 0.265 -7.185 -4.351 1.00 0.00 ? ? ? ? ? 20 HIS A O 11 ATOM 23275 C CB . HIS A 1 20 ? 1.083 -8.323 -7.059 1.00 0.00 ? ? ? ? ? 20 HIS A CB 11 ATOM 23276 C CG . HIS A 1 20 ? 1.841 -8.910 -8.226 1.00 0.00 ? ? ? ? ? 20 HIS A CG 11 ATOM 23277 N ND1 . HIS A 1 20 ? 1.383 -8.838 -9.530 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 11 ATOM 23278 C CD2 . HIS A 1 20 ? 3.029 -9.579 -8.270 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 11 ATOM 23279 C CE1 . HIS A 1 20 ? 2.264 -9.441 -10.316 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 11 ATOM 23280 N NE2 . HIS A 1 20 ? 3.282 -9.900 -9.533 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 11 ATOM 23281 H H . HIS A 1 20 ? 1.469 -10.002 -5.223 1.00 0.00 ? ? ? ? ? 20 HIS A H 11 ATOM 23282 H HA . HIS A 1 20 ? 2.925 -7.731 -6.164 1.00 0.00 ? ? ? ? ? 20 HIS A HA 11 ATOM 23283 H HB2 . HIS A 1 20 ? 0.271 -8.998 -6.789 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 11 ATOM 23284 H HB3 . HIS A 1 20 ? 0.625 -7.384 -7.372 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 11 ATOM 23285 H HD1 . HIS A 1 20 ? 0.533 -8.405 -9.828 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 11 ATOM 23286 H HD2 . HIS A 1 20 ? 3.662 -9.811 -7.414 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 11 ATOM 23287 H HE1 . HIS A 1 20 ? 2.188 -9.550 -11.397 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 11 ATOM 23288 N N . ILE A 1 21 ? 2.092 -5.913 -4.748 1.00 0.00 ? ? ? ? ? 21 ILE A N 11 ATOM 23289 C CA . ILE A 1 21 ? 1.653 -4.820 -3.897 1.00 0.00 ? ? ? ? ? 21 ILE A CA 11 ATOM 23290 C C . ILE A 1 21 ? 0.961 -3.758 -4.755 1.00 0.00 ? ? ? ? ? 21 ILE A C 11 ATOM 23291 O O . ILE A 1 21 ? 1.283 -3.599 -5.931 1.00 0.00 ? ? ? ? ? 21 ILE A O 11 ATOM 23292 C CB . ILE A 1 21 ? 2.823 -4.278 -3.074 1.00 0.00 ? ? ? ? ? 21 ILE A CB 11 ATOM 23293 C CG1 . ILE A 1 21 ? 3.407 -5.365 -2.168 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 11 ATOM 23294 C CG2 . ILE A 1 21 ? 2.409 -3.035 -2.283 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 11 ATOM 23295 C CD1 . ILE A 1 21 ? 4.500 -4.796 -1.262 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 11 ATOM 23296 H H . ILE A 1 21 ? 2.976 -5.772 -5.195 1.00 0.00 ? ? ? ? ? 21 ILE A H 11 ATOM 23297 H HA . ILE A 1 21 ? 0.925 -5.225 -3.194 1.00 0.00 ? ? ? ? ? 21 ILE A HA 11 ATOM 23298 H HB . ILE A 1 21 ? 3.613 -3.973 -3.761 1.00 0.00 ? ? ? ? ? 21 ILE A HB 11 ATOM 23299 H HG12 . ILE A 1 21 ? 2.614 -5.799 -1.559 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 11 ATOM 23300 H HG13 . ILE A 1 21 ? 3.817 -6.169 -2.778 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 11 ATOM 23301 H HG21 . ILE A 1 21 ? 1.812 -3.335 -1.422 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 11 ATOM 23302 H HG22 . ILE A 1 21 ? 3.299 -2.508 -1.942 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 11 ATOM 23303 H HG23 . ILE A 1 21 ? 1.820 -2.378 -2.923 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 11 ATOM 23304 H HD11 . ILE A 1 21 ? 4.148 -3.871 -0.804 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 11 ATOM 23305 H HD12 . ILE A 1 21 ? 4.739 -5.519 -0.483 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 11 ATOM 23306 H HD13 . ILE A 1 21 ? 5.392 -4.591 -1.854 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 11 ATOM 23307 N N . SER A 1 22 ? 0.024 -3.059 -4.132 1.00 0.00 ? ? ? ? ? 22 SER A N 11 ATOM 23308 C CA . SER A 1 22 ? -0.716 -2.017 -4.824 1.00 0.00 ? ? ? ? ? 22 SER A CA 11 ATOM 23309 C C . SER A 1 22 ? -1.092 -0.904 -3.844 1.00 0.00 ? ? ? ? ? 22 SER A C 11 ATOM 23310 O O . SER A 1 22 ? -1.431 -1.173 -2.693 1.00 0.00 ? ? ? ? ? 22 SER A O 11 ATOM 23311 C CB . SER A 1 22 ? -1.972 -2.584 -5.490 1.00 0.00 ? ? ? ? ? 22 SER A CB 11 ATOM 23312 O OG . SER A 1 22 ? -1.708 -3.063 -6.806 1.00 0.00 ? ? ? ? ? 22 SER A OG 11 ATOM 23313 H H . SER A 1 22 ? -0.232 -3.195 -3.175 1.00 0.00 ? ? ? ? ? 22 SER A H 11 ATOM 23314 H HA . SER A 1 22 ? -0.038 -1.641 -5.589 1.00 0.00 ? ? ? ? ? 22 SER A HA 11 ATOM 23315 H HB2 . SER A 1 22 ? -2.371 -3.396 -4.882 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 11 ATOM 23316 H HB3 . SER A 1 22 ? -2.740 -1.811 -5.533 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 11 ATOM 23317 H HG . SER A 1 22 ? -0.729 -3.003 -7.002 1.00 0.00 ? ? ? ? ? 22 SER A HG 11 ATOM 23318 N N . PRO A 1 23 ? -1.016 0.356 -4.350 1.00 0.00 ? ? ? ? ? 23 PRO A N 11 ATOM 23319 C CA . PRO A 1 23 ? -0.605 0.588 -5.724 1.00 0.00 ? ? ? ? ? 23 PRO A CA 11 ATOM 23320 C C . PRO A 1 23 ? 0.905 0.395 -5.885 1.00 0.00 ? ? ? ? ? 23 PRO A C 11 ATOM 23321 O O . PRO A 1 23 ? 1.549 -0.222 -5.038 1.00 0.00 ? ? ? ? ? 23 PRO A O 11 ATOM 23322 C CB . PRO A 1 23 ? -1.060 2.004 -6.038 1.00 0.00 ? ? ? ? ? 23 PRO A CB 11 ATOM 23323 C CG . PRO A 1 23 ? -1.290 2.675 -4.694 1.00 0.00 ? ? ? ? ? 23 PRO A CG 11 ATOM 23324 C CD . PRO A 1 23 ? -1.318 1.590 -3.630 1.00 0.00 ? ? ? ? ? 23 PRO A CD 11 ATOM 23325 H HA . PRO A 1 23 ? -1.032 -0.082 -6.332 1.00 0.00 ? ? ? ? ? 23 PRO A HA 11 ATOM 23326 H HB2 . PRO A 1 23 ? -0.305 2.537 -6.617 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 11 ATOM 23327 H HB3 . PRO A 1 23 ? -1.973 1.998 -6.633 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 11 ATOM 23328 H HG2 . PRO A 1 23 ? -0.498 3.394 -4.485 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 11 ATOM 23329 H HG3 . PRO A 1 23 ? -2.229 3.228 -4.700 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 11 ATOM 23330 H HD2 . PRO A 1 23 ? -0.583 1.782 -2.848 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 11 ATOM 23331 H HD3 . PRO A 1 23 ? -2.293 1.536 -3.145 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 11 ATOM 23332 N N . ALA A 1 24 ? 1.425 0.935 -6.978 1.00 0.00 ? ? ? ? ? 24 ALA A N 11 ATOM 23333 C CA . ALA A 1 24 ? 2.846 0.830 -7.260 1.00 0.00 ? ? ? ? ? 24 ALA A CA 11 ATOM 23334 C C . ALA A 1 24 ? 3.601 1.893 -6.458 1.00 0.00 ? ? ? ? ? 24 ALA A C 11 ATOM 23335 O O . ALA A 1 24 ? 4.022 1.641 -5.330 1.00 0.00 ? ? ? ? ? 24 ALA A O 11 ATOM 23336 C CB . ALA A 1 24 ? 3.079 0.962 -8.766 1.00 0.00 ? ? ? ? ? 24 ALA A CB 11 ATOM 23337 H H . ALA A 1 24 ? 0.894 1.435 -7.661 1.00 0.00 ? ? ? ? ? 24 ALA A H 11 ATOM 23338 H HA . ALA A 1 24 ? 3.177 -0.158 -6.939 1.00 0.00 ? ? ? ? ? 24 ALA A HA 11 ATOM 23339 H HB1 . ALA A 1 24 ? 2.185 1.373 -9.237 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 11 ATOM 23340 H HB2 . ALA A 1 24 ? 3.923 1.628 -8.947 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 11 ATOM 23341 H HB3 . ALA A 1 24 ? 3.294 -0.019 -9.188 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 11 ATOM 23342 N N . GLU A 1 25 ? 3.748 3.058 -7.072 1.00 0.00 ? ? ? ? ? 25 GLU A N 11 ATOM 23343 C CA . GLU A 1 25 ? 4.444 4.159 -6.429 1.00 0.00 ? ? ? ? ? 25 GLU A CA 11 ATOM 23344 C C . GLU A 1 25 ? 3.595 5.430 -6.488 1.00 0.00 ? ? ? ? ? 25 GLU A C 11 ATOM 23345 O O . GLU A 1 25 ? 4.047 6.461 -6.986 1.00 0.00 ? ? ? ? ? 25 GLU A O 11 ATOM 23346 C CB . GLU A 1 25 ? 5.817 4.386 -7.066 1.00 0.00 ? ? ? ? ? 25 GLU A CB 11 ATOM 23347 C CG . GLU A 1 25 ? 5.747 4.236 -8.587 1.00 0.00 ? ? ? ? ? 25 GLU A CG 11 ATOM 23348 C CD . GLU A 1 25 ? 7.148 4.140 -9.193 1.00 0.00 ? ? ? ? ? 25 GLU A CD 11 ATOM 23349 O OE1 . GLU A 1 25 ? 7.911 5.115 -9.019 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 11 ATOM 23350 O OE2 . GLU A 1 25 ? 7.426 3.093 -9.818 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 11 ATOM 23351 H H . GLU A 1 25 ? 3.402 3.254 -7.989 1.00 0.00 ? ? ? ? ? 25 GLU A H 11 ATOM 23352 H HA . GLU A 1 25 ? 4.578 3.852 -5.392 1.00 0.00 ? ? ? ? ? 25 GLU A HA 11 ATOM 23353 H HB2 . GLU A 1 25 ? 6.179 5.382 -6.812 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 11 ATOM 23354 H HB3 . GLU A 1 25 ? 6.533 3.673 -6.659 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 11 ATOM 23355 H HG2 . GLU A 1 25 ? 5.174 3.345 -8.842 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 11 ATOM 23356 H HG3 . GLU A 1 25 ? 5.219 5.088 -9.017 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 11 ATOM 23357 N N . GLU A 1 26 ? 2.379 5.316 -5.974 1.00 0.00 ? ? ? ? ? 26 GLU A N 11 ATOM 23358 C CA . GLU A 1 26 ? 1.463 6.444 -5.962 1.00 0.00 ? ? ? ? ? 26 GLU A CA 11 ATOM 23359 C C . GLU A 1 26 ? 0.321 6.189 -4.976 1.00 0.00 ? ? ? ? ? 26 GLU A C 11 ATOM 23360 O O . GLU A 1 26 ? -0.590 5.413 -5.262 1.00 0.00 ? ? ? ? ? 26 GLU A O 11 ATOM 23361 C CB . GLU A 1 26 ? 0.923 6.726 -7.365 1.00 0.00 ? ? ? ? ? 26 GLU A CB 11 ATOM 23362 C CG . GLU A 1 26 ? 0.030 5.582 -7.850 1.00 0.00 ? ? ? ? ? 26 GLU A CG 11 ATOM 23363 C CD . GLU A 1 26 ? -0.104 5.599 -9.374 1.00 0.00 ? ? ? ? ? 26 GLU A CD 11 ATOM 23364 O OE1 . GLU A 1 26 ? 0.898 5.250 -10.036 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 11 ATOM 23365 O OE2 . GLU A 1 26 ? -1.205 5.960 -9.843 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 11 ATOM 23366 H H . GLU A 1 26 ? 2.019 4.475 -5.571 1.00 0.00 ? ? ? ? ? 26 GLU A H 11 ATOM 23367 H HA . GLU A 1 26 ? 2.056 7.296 -5.629 1.00 0.00 ? ? ? ? ? 26 GLU A HA 11 ATOM 23368 H HB2 . GLU A 1 26 ? 0.355 7.657 -7.360 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 11 ATOM 23369 H HB3 . GLU A 1 26 ? 1.753 6.863 -8.058 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 11 ATOM 23370 H HG2 . GLU A 1 26 ? 0.450 4.628 -7.529 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 11 ATOM 23371 H HG3 . GLU A 1 26 ? -0.956 5.666 -7.393 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 11 ATOM 23372 N N . LEU A 1 27 ? 0.407 6.857 -3.835 1.00 0.00 ? ? ? ? ? 27 LEU A N 11 ATOM 23373 C CA . LEU A 1 27 ? -0.608 6.712 -2.805 1.00 0.00 ? ? ? ? ? 27 LEU A CA 11 ATOM 23374 C C . LEU A 1 27 ? -1.524 7.937 -2.823 1.00 0.00 ? ? ? ? ? 27 LEU A C 11 ATOM 23375 O O . LEU A 1 27 ? -1.051 9.072 -2.783 1.00 0.00 ? ? ? ? ? 27 LEU A O 11 ATOM 23376 C CB . LEU A 1 27 ? 0.043 6.451 -1.445 1.00 0.00 ? ? ? ? ? 27 LEU A CB 11 ATOM 23377 C CG . LEU A 1 27 ? 0.135 4.985 -1.016 1.00 0.00 ? ? ? ? ? 27 LEU A CG 11 ATOM 23378 C CD1 . LEU A 1 27 ? 0.828 4.853 0.341 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 11 ATOM 23379 C CD2 . LEU A 1 27 ? -1.245 4.324 -1.022 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 11 ATOM 23380 H H . LEU A 1 27 ? 1.151 7.486 -3.610 1.00 0.00 ? ? ? ? ? 27 LEU A H 11 ATOM 23381 H HA . LEU A 1 27 ? -1.202 5.833 -3.053 1.00 0.00 ? ? ? ? ? 27 LEU A HA 11 ATOM 23382 H HB2 . LEU A 1 27 ? 1.050 6.868 -1.459 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 11 ATOM 23383 H HB3 . LEU A 1 27 ? -0.518 6.996 -0.685 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 11 ATOM 23384 H HG . LEU A 1 27 ? 0.749 4.454 -1.744 1.00 0.00 ? ? ? ? ? 27 LEU A HG 11 ATOM 23385 H HD11 . LEU A 1 27 ? 1.746 5.439 0.339 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 11 ATOM 23386 H HD12 . LEU A 1 27 ? 0.165 5.220 1.125 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 11 ATOM 23387 H HD13 . LEU A 1 27 ? 1.065 3.805 0.528 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 11 ATOM 23388 H HD21 . LEU A 1 27 ? -1.225 3.445 -1.667 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 11 ATOM 23389 H HD22 . LEU A 1 27 ? -1.509 4.025 -0.008 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 11 ATOM 23390 H HD23 . LEU A 1 27 ? -1.985 5.032 -1.396 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 11 ATOM 23391 N N . TYR A 1 28 ? -2.820 7.667 -2.882 1.00 0.00 ? ? ? ? ? 28 TYR A N 11 ATOM 23392 C CA . TYR A 1 28 ? -3.807 8.733 -2.905 1.00 0.00 ? ? ? ? ? 28 TYR A CA 11 ATOM 23393 C C . TYR A 1 28 ? -4.833 8.554 -1.784 1.00 0.00 ? ? ? ? ? 28 TYR A C 11 ATOM 23394 O O . TYR A 1 28 ? -5.621 7.610 -1.803 1.00 0.00 ? ? ? ? ? 28 TYR A O 11 ATOM 23395 C CB . TYR A 1 28 ? -4.518 8.619 -4.255 1.00 0.00 ? ? ? ? ? 28 TYR A CB 11 ATOM 23396 C CG . TYR A 1 28 ? -4.078 9.665 -5.280 1.00 0.00 ? ? ? ? ? 28 TYR A CG 11 ATOM 23397 C CD1 . TYR A 1 28 ? -3.817 9.289 -6.582 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 11 ATOM 23398 C CD2 . TYR A 1 28 ? -3.943 10.986 -4.904 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 11 ATOM 23399 C CE1 . TYR A 1 28 ? -3.403 10.274 -7.548 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 11 ATOM 23400 C CE2 . TYR A 1 28 ? -3.528 11.971 -5.869 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 11 ATOM 23401 C CZ . TYR A 1 28 ? -3.279 11.566 -7.143 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 11 ATOM 23402 O OH . TYR A 1 28 ? -2.888 12.497 -8.055 1.00 0.00 ? ? ? ? ? 28 TYR A OH 11 ATOM 23403 H H . TYR A 1 28 ? -3.197 6.741 -2.913 1.00 0.00 ? ? ? ? ? 28 TYR A H 11 ATOM 23404 H HA . TYR A 1 28 ? -3.284 9.678 -2.762 1.00 0.00 ? ? ? ? ? 28 TYR A HA 11 ATOM 23405 H HB2 . TYR A 1 28 ? -4.340 7.625 -4.666 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 11 ATOM 23406 H HB3 . TYR A 1 28 ? -5.593 8.710 -4.096 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 11 ATOM 23407 H HD1 . TYR A 1 28 ? -3.924 8.245 -6.880 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 11 ATOM 23408 H HD2 . TYR A 1 28 ? -4.149 11.284 -3.876 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 11 ATOM 23409 H HE1 . TYR A 1 28 ? -3.194 9.990 -8.579 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 11 ATOM 23410 H HE2 . TYR A 1 28 ? -3.417 13.018 -5.585 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 11 ATOM 23411 H HH . TYR A 1 28 ? -2.262 12.085 -8.717 1.00 0.00 ? ? ? ? ? 28 TYR A HH 11 ATOM 23412 N N . PHE A 1 29 ? -4.791 9.477 -0.834 1.00 0.00 ? ? ? ? ? 29 PHE A N 11 ATOM 23413 C CA . PHE A 1 29 ? -5.707 9.434 0.292 1.00 0.00 ? ? ? ? ? 29 PHE A CA 11 ATOM 23414 C C . PHE A 1 29 ? -6.983 10.222 -0.008 1.00 0.00 ? ? ? ? ? 29 PHE A C 11 ATOM 23415 O O . PHE A 1 29 ? -7.061 11.416 0.279 1.00 0.00 ? ? ? ? ? 29 PHE A O 11 ATOM 23416 C CB . PHE A 1 29 ? -4.989 10.081 1.478 1.00 0.00 ? ? ? ? ? 29 PHE A CB 11 ATOM 23417 C CG . PHE A 1 29 ? -3.829 9.251 2.032 1.00 0.00 ? ? ? ? ? 29 PHE A CG 11 ATOM 23418 C CD1 . PHE A 1 29 ? -3.956 8.622 3.232 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 11 ATOM 23419 C CD2 . PHE A 1 29 ? -2.673 9.141 1.326 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 11 ATOM 23420 C CE1 . PHE A 1 29 ? -2.880 7.851 3.746 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 11 ATOM 23421 C CE2 . PHE A 1 29 ? -1.597 8.370 1.840 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 11 ATOM 23422 C CZ . PHE A 1 29 ? -1.723 7.742 3.040 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 11 ATOM 23423 H H . PHE A 1 29 ? -4.147 10.242 -0.826 1.00 0.00 ? ? ? ? ? 29 PHE A H 11 ATOM 23424 H HA . PHE A 1 29 ? -5.960 8.388 0.463 1.00 0.00 ? ? ? ? ? 29 PHE A HA 11 ATOM 23425 H HB2 . PHE A 1 29 ? -4.610 11.056 1.172 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 11 ATOM 23426 H HB3 . PHE A 1 29 ? -5.711 10.256 2.276 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 11 ATOM 23427 H HD1 . PHE A 1 29 ? -4.883 8.710 3.798 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 11 ATOM 23428 H HD2 . PHE A 1 29 ? -2.571 9.645 0.364 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 11 ATOM 23429 H HE1 . PHE A 1 29 ? -2.981 7.348 4.708 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 11 ATOM 23430 H HE2 . PHE A 1 29 ? -0.670 8.282 1.274 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 11 ATOM 23431 H HZ . PHE A 1 29 ? -0.897 7.150 3.435 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 11 ATOM 23432 N N . GLY A 1 30 ? -7.951 9.523 -0.582 1.00 0.00 ? ? ? ? ? 30 GLY A N 11 ATOM 23433 C CA . GLY A 1 30 ? -9.220 10.143 -0.925 1.00 0.00 ? ? ? ? ? 30 GLY A CA 11 ATOM 23434 C C . GLY A 1 30 ? -10.098 9.185 -1.731 1.00 0.00 ? ? ? ? ? 30 GLY A C 11 ATOM 23435 O O . GLY A 1 30 ? -9.670 8.659 -2.757 1.00 0.00 ? ? ? ? ? 30 GLY A O 11 ATOM 23436 H H . GLY A 1 30 ? -7.879 8.553 -0.812 1.00 0.00 ? ? ? ? ? 30 GLY A H 11 ATOM 23437 H HA2 . GLY A 1 30 ? -9.741 10.441 -0.015 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 11 ATOM 23438 H HA3 . GLY A 1 30 ? -9.041 11.051 -1.501 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 11 ATOM 23439 N N . SER A 1 31 ? -11.311 8.987 -1.237 1.00 0.00 ? ? ? ? ? 31 SER A N 11 ATOM 23440 C CA . SER A 1 31 ? -12.254 8.101 -1.898 1.00 0.00 ? ? ? ? ? 31 SER A CA 11 ATOM 23441 C C . SER A 1 31 ? -13.487 8.889 -2.345 1.00 0.00 ? ? ? ? ? 31 SER A C 11 ATOM 23442 O O . SER A 1 31 ? -13.718 10.003 -1.879 1.00 0.00 ? ? ? ? ? 31 SER A O 11 ATOM 23443 C CB . SER A 1 31 ? -12.664 6.948 -0.980 1.00 0.00 ? ? ? ? ? 31 SER A CB 11 ATOM 23444 O OG . SER A 1 31 ? -13.397 5.944 -1.678 1.00 0.00 ? ? ? ? ? 31 SER A OG 11 ATOM 23445 H H . SER A 1 31 ? -11.652 9.418 -0.401 1.00 0.00 ? ? ? ? ? 31 SER A H 11 ATOM 23446 H HA . SER A 1 31 ? -11.720 7.704 -2.762 1.00 0.00 ? ? ? ? ? 31 SER A HA 11 ATOM 23447 H HB2 . SER A 1 31 ? -11.773 6.504 -0.536 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 11 ATOM 23448 H HB3 . SER A 1 31 ? -13.270 7.335 -0.161 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 11 ATOM 23449 H HG . SER A 1 31 ? -14.351 5.948 -1.380 1.00 0.00 ? ? ? ? ? 31 SER A HG 11 ATOM 23450 N N . ILE A 1 32 ? -14.247 8.278 -3.242 1.00 0.00 ? ? ? ? ? 32 ILE A N 11 ATOM 23451 C CA . ILE A 1 32 ? -15.451 8.908 -3.757 1.00 0.00 ? ? ? ? ? 32 ILE A CA 11 ATOM 23452 C C . ILE A 1 32 ? -16.669 8.349 -3.020 1.00 0.00 ? ? ? ? ? 32 ILE A C 11 ATOM 23453 O O . ILE A 1 32 ? -16.688 7.177 -2.644 1.00 0.00 ? ? ? ? ? 32 ILE A O 11 ATOM 23454 C CB . ILE A 1 32 ? -15.528 8.754 -5.277 1.00 0.00 ? ? ? ? ? 32 ILE A CB 11 ATOM 23455 C CG1 . ILE A 1 32 ? -14.340 9.438 -5.958 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 11 ATOM 23456 C CG2 . ILE A 1 32 ? -16.867 9.265 -5.813 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 11 ATOM 23457 C CD1 . ILE A 1 32 ? -13.192 8.451 -6.178 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 11 ATOM 23458 H H . ILE A 1 32 ? -14.052 7.371 -3.616 1.00 0.00 ? ? ? ? ? 32 ILE A H 11 ATOM 23459 H HA . ILE A 1 32 ? -15.378 9.974 -3.544 1.00 0.00 ? ? ? ? ? 32 ILE A HA 11 ATOM 23460 H HB . ILE A 1 32 ? -15.469 7.693 -5.517 1.00 0.00 ? ? ? ? ? 32 ILE A HB 11 ATOM 23461 H HG12 . ILE A 1 32 ? -14.656 9.854 -6.915 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 11 ATOM 23462 H HG13 . ILE A 1 32 ? -13.996 10.271 -5.346 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 11 ATOM 23463 H HG21 . ILE A 1 32 ? -17.669 8.955 -5.142 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 11 ATOM 23464 H HG22 . ILE A 1 32 ? -16.844 10.353 -5.872 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 11 ATOM 23465 H HG23 . ILE A 1 32 ? -17.043 8.851 -6.805 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 11 ATOM 23466 H HD11 . ILE A 1 32 ? -13.349 7.914 -7.114 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 11 ATOM 23467 H HD12 . ILE A 1 32 ? -12.249 8.995 -6.226 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 11 ATOM 23468 H HD13 . ILE A 1 32 ? -13.161 7.740 -5.352 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 11 ATOM 23469 N N . GLU A 1 33 ? -17.657 9.212 -2.835 1.00 0.00 ? ? ? ? ? 33 GLU A N 11 ATOM 23470 C CA . GLU A 1 33 ? -18.876 8.818 -2.150 1.00 0.00 ? ? ? ? ? 33 GLU A CA 11 ATOM 23471 C C . GLU A 1 33 ? -18.598 8.584 -0.664 1.00 0.00 ? ? ? ? ? 33 GLU A C 11 ATOM 23472 O O . GLU A 1 33 ? -19.133 9.289 0.191 1.00 0.00 ? ? ? ? ? 33 GLU A O 11 ATOM 23473 C CB . GLU A 1 33 ? -19.491 7.575 -2.795 1.00 0.00 ? ? ? ? ? 33 GLU A CB 11 ATOM 23474 C CG . GLU A 1 33 ? -20.892 7.873 -3.335 1.00 0.00 ? ? ? ? ? 33 GLU A CG 11 ATOM 23475 C CD . GLU A 1 33 ? -21.836 6.694 -3.092 1.00 0.00 ? ? ? ? ? 33 GLU A CD 11 ATOM 23476 O OE1 . GLU A 1 33 ? -22.435 6.663 -1.995 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 11 ATOM 23477 O OE2 . GLU A 1 33 ? -21.937 5.850 -4.009 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 11 ATOM 23478 H H . GLU A 1 33 ? -17.634 10.163 -3.144 1.00 0.00 ? ? ? ? ? 33 GLU A H 11 ATOM 23479 H HA . GLU A 1 33 ? -19.560 9.659 -2.270 1.00 0.00 ? ? ? ? ? 33 GLU A HA 11 ATOM 23480 H HB2 . GLU A 1 33 ? -18.852 7.228 -3.606 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 11 ATOM 23481 H HB3 . GLU A 1 33 ? -19.544 6.769 -2.063 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 11 ATOM 23482 H HG2 . GLU A 1 33 ? -21.289 8.767 -2.853 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 11 ATOM 23483 H HG3 . GLU A 1 33 ? -20.836 8.085 -4.403 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 11 ATOM 23484 N N . SER A 1 34 ? -17.761 7.591 -0.401 1.00 0.00 ? ? ? ? ? 34 SER A N 11 ATOM 23485 C CA . SER A 1 34 ? -17.405 7.255 0.967 1.00 0.00 ? ? ? ? ? 34 SER A CA 11 ATOM 23486 C C . SER A 1 34 ? -16.532 8.359 1.567 1.00 0.00 ? ? ? ? ? 34 SER A C 11 ATOM 23487 O O . SER A 1 34 ? -16.524 8.559 2.781 1.00 0.00 ? ? ? ? ? 34 SER A O 11 ATOM 23488 C CB . SER A 1 34 ? -16.679 5.910 1.033 1.00 0.00 ? ? ? ? ? 34 SER A CB 11 ATOM 23489 O OG . SER A 1 34 ? -17.225 5.057 2.036 1.00 0.00 ? ? ? ? ? 34 SER A OG 11 ATOM 23490 H H . SER A 1 34 ? -17.330 7.023 -1.101 1.00 0.00 ? ? ? ? ? 34 SER A H 11 ATOM 23491 H HA . SER A 1 34 ? -18.351 7.183 1.503 1.00 0.00 ? ? ? ? ? 34 SER A HA 11 ATOM 23492 H HB2 . SER A 1 34 ? -16.743 5.416 0.064 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 11 ATOM 23493 H HB3 . SER A 1 34 ? -15.622 6.078 1.236 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 11 ATOM 23494 H HG . SER A 1 34 ? -18.186 5.284 2.191 1.00 0.00 ? ? ? ? ? 34 SER A HG 11 ATOM 23495 N N . GLY A 1 35 ? -15.817 9.047 0.689 1.00 0.00 ? ? ? ? ? 35 GLY A N 11 ATOM 23496 C CA . GLY A 1 35 ? -14.942 10.126 1.116 1.00 0.00 ? ? ? ? ? 35 GLY A CA 11 ATOM 23497 C C . GLY A 1 35 ? -13.779 9.589 1.954 1.00 0.00 ? ? ? ? ? 35 GLY A C 11 ATOM 23498 O O . GLY A 1 35 ? -13.326 8.465 1.744 1.00 0.00 ? ? ? ? ? 35 GLY A O 11 ATOM 23499 H H . GLY A 1 35 ? -15.829 8.878 -0.297 1.00 0.00 ? ? ? ? ? 35 GLY A H 11 ATOM 23500 H HA2 . GLY A 1 35 ? -14.555 10.652 0.244 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 11 ATOM 23501 H HA3 . GLY A 1 35 ? -15.511 10.850 1.699 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 11 ATOM 23502 N N . GLU A 1 36 ? -13.330 10.418 2.884 1.00 0.00 ? ? ? ? ? 36 GLU A N 11 ATOM 23503 C CA . GLU A 1 36 ? -12.229 10.042 3.754 1.00 0.00 ? ? ? ? ? 36 GLU A CA 11 ATOM 23504 C C . GLU A 1 36 ? -10.918 10.005 2.965 1.00 0.00 ? ? ? ? ? 36 GLU A C 11 ATOM 23505 O O . GLU A 1 36 ? -10.851 9.403 1.895 1.00 0.00 ? ? ? ? ? 36 GLU A O 11 ATOM 23506 C CB . GLU A 1 36 ? -12.500 8.696 4.430 1.00 0.00 ? ? ? ? ? 36 GLU A CB 11 ATOM 23507 C CG . GLU A 1 36 ? -12.183 8.760 5.926 1.00 0.00 ? ? ? ? ? 36 GLU A CG 11 ATOM 23508 C CD . GLU A 1 36 ? -12.188 7.362 6.548 1.00 0.00 ? ? ? ? ? 36 GLU A CD 11 ATOM 23509 O OE1 . GLU A 1 36 ? -11.377 7.151 7.475 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 11 ATOM 23510 O OE2 . GLU A 1 36 ? -13.004 6.537 6.082 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 11 ATOM 23511 H H . GLU A 1 36 ? -13.705 11.331 3.048 1.00 0.00 ? ? ? ? ? 36 GLU A H 11 ATOM 23512 H HA . GLU A 1 36 ? -12.181 10.821 4.515 1.00 0.00 ? ? ? ? ? 36 GLU A HA 11 ATOM 23513 H HB2 . GLU A 1 36 ? -13.544 8.418 4.288 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 11 ATOM 23514 H HB3 . GLU A 1 36 ? -11.896 7.920 3.960 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 11 ATOM 23515 H HG2 . GLU A 1 36 ? -11.208 9.225 6.074 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 11 ATOM 23516 H HG3 . GLU A 1 36 ? -12.916 9.390 6.430 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 11 ATOM 23517 N N . LYS A 1 37 ? -9.909 10.656 3.525 1.00 0.00 ? ? ? ? ? 37 LYS A N 11 ATOM 23518 C CA . LYS A 1 37 ? -8.605 10.705 2.887 1.00 0.00 ? ? ? ? ? 37 LYS A CA 11 ATOM 23519 C C . LYS A 1 37 ? -7.745 9.550 3.405 1.00 0.00 ? ? ? ? ? 37 LYS A C 11 ATOM 23520 O O . LYS A 1 37 ? -6.783 9.768 4.140 1.00 0.00 ? ? ? ? ? 37 LYS A O 11 ATOM 23521 C CB . LYS A 1 37 ? -7.966 12.082 3.080 1.00 0.00 ? ? ? ? ? 37 LYS A CB 11 ATOM 23522 C CG . LYS A 1 37 ? -8.885 13.190 2.563 1.00 0.00 ? ? ? ? ? 37 LYS A CG 11 ATOM 23523 C CD . LYS A 1 37 ? -8.088 14.251 1.800 1.00 0.00 ? ? ? ? ? 37 LYS A CD 11 ATOM 23524 C CE . LYS A 1 37 ? -8.982 15.000 0.809 1.00 0.00 ? ? ? ? ? 37 LYS A CE 11 ATOM 23525 N NZ . LYS A 1 37 ? -9.174 16.402 1.244 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 11 ATOM 23526 H H . LYS A 1 37 ? -9.973 11.143 4.396 1.00 0.00 ? ? ? ? ? 37 LYS A H 11 ATOM 23527 H HA . LYS A 1 37 ? -8.759 10.568 1.817 1.00 0.00 ? ? ? ? ? 37 LYS A HA 11 ATOM 23528 H HB2 . LYS A 1 37 ? -7.754 12.244 4.137 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 11 ATOM 23529 H HB3 . LYS A 1 37 ? -7.011 12.120 2.555 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 11 ATOM 23530 H HG2 . LYS A 1 37 ? -9.645 12.762 1.910 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 11 ATOM 23531 H HG3 . LYS A 1 37 ? -9.407 13.654 3.399 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 11 ATOM 23532 H HD2 . LYS A 1 37 ? -7.648 14.956 2.504 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 11 ATOM 23533 H HD3 . LYS A 1 37 ? -7.264 13.777 1.265 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 11 ATOM 23534 H HE2 . LYS A 1 37 ? -8.532 14.979 -0.183 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 11 ATOM 23535 H HE3 . LYS A 1 37 ? -9.948 14.501 0.732 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 11 ATOM 23536 H HZ1 . LYS A 1 37 ? -9.444 16.418 2.206 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 11 ATOM 23537 H HZ2 . LYS A 1 37 ? -8.319 16.907 1.128 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 11 ATOM 23538 H HZ3 . LYS A 1 37 ? -9.890 16.827 0.689 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 11 ATOM 23539 N N . LYS A 1 38 ? -8.123 8.346 3.001 1.00 0.00 ? ? ? ? ? 38 LYS A N 11 ATOM 23540 C CA . LYS A 1 38 ? -7.399 7.156 3.415 1.00 0.00 ? ? ? ? ? 38 LYS A CA 11 ATOM 23541 C C . LYS A 1 38 ? -7.090 6.299 2.186 1.00 0.00 ? ? ? ? ? 38 LYS A C 11 ATOM 23542 O O . LYS A 1 38 ? -7.881 6.248 1.246 1.00 0.00 ? ? ? ? ? 38 LYS A O 11 ATOM 23543 C CB . LYS A 1 38 ? -8.171 6.411 4.506 1.00 0.00 ? ? ? ? ? 38 LYS A CB 11 ATOM 23544 C CG . LYS A 1 38 ? -7.673 4.971 4.643 1.00 0.00 ? ? ? ? ? 38 LYS A CG 11 ATOM 23545 C CD . LYS A 1 38 ? -8.590 4.001 3.895 1.00 0.00 ? ? ? ? ? 38 LYS A CD 11 ATOM 23546 C CE . LYS A 1 38 ? -9.858 3.713 4.701 1.00 0.00 ? ? ? ? ? 38 LYS A CE 11 ATOM 23547 N NZ . LYS A 1 38 ? -11.063 3.950 3.874 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 11 ATOM 23548 H H . LYS A 1 38 ? -8.907 8.177 2.403 1.00 0.00 ? ? ? ? ? 38 LYS A H 11 ATOM 23549 H HA . LYS A 1 38 ? -6.456 7.484 3.854 1.00 0.00 ? ? ? ? ? 38 LYS A HA 11 ATOM 23550 H HB2 . LYS A 1 38 ? -8.057 6.931 5.457 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 11 ATOM 23551 H HB3 . LYS A 1 38 ? -9.234 6.412 4.268 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 11 ATOM 23552 H HG2 . LYS A 1 38 ? -6.659 4.894 4.252 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 11 ATOM 23553 H HG3 . LYS A 1 38 ? -7.630 4.696 5.697 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 11 ATOM 23554 H HD2 . LYS A 1 38 ? -8.858 4.422 2.926 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 11 ATOM 23555 H HD3 . LYS A 1 38 ? -8.058 3.069 3.701 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 11 ATOM 23556 H HE2 . LYS A 1 38 ? -9.847 2.680 5.051 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 11 ATOM 23557 H HE3 . LYS A 1 38 ? -9.886 4.349 5.586 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 11 ATOM 23558 H HZ1 . LYS A 1 38 ? -11.346 3.092 3.445 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 11 ATOM 23559 H HZ2 . LYS A 1 38 ? -11.802 4.293 4.453 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 11 ATOM 23560 H HZ3 . LYS A 1 38 ? -10.853 4.624 3.166 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 11 ATOM 23561 N N . THR A 1 39 ? -5.937 5.647 2.233 1.00 0.00 ? ? ? ? ? 39 THR A N 11 ATOM 23562 C CA . THR A 1 39 ? -5.514 4.795 1.135 1.00 0.00 ? ? ? ? ? 39 THR A CA 11 ATOM 23563 C C . THR A 1 39 ? -5.684 3.321 1.509 1.00 0.00 ? ? ? ? ? 39 THR A C 11 ATOM 23564 O O . THR A 1 39 ? -5.733 2.977 2.689 1.00 0.00 ? ? ? ? ? 39 THR A O 11 ATOM 23565 C CB . THR A 1 39 ? -4.075 5.168 0.774 1.00 0.00 ? ? ? ? ? 39 THR A CB 11 ATOM 23566 O OG1 . THR A 1 39 ? -3.760 4.315 -0.322 1.00 0.00 ? ? ? ? ? 39 THR A OG1 11 ATOM 23567 C CG2 . THR A 1 39 ? -3.075 4.765 1.860 1.00 0.00 ? ? ? ? ? 39 THR A CG2 11 ATOM 23568 H H . THR A 1 39 ? -5.300 5.694 3.002 1.00 0.00 ? ? ? ? ? 39 THR A H 11 ATOM 23569 H HA . THR A 1 39 ? -6.165 4.985 0.282 1.00 0.00 ? ? ? ? ? 39 THR A HA 11 ATOM 23570 H HB . THR A 1 39 ? -3.995 6.231 0.546 1.00 0.00 ? ? ? ? ? 39 THR A HB 11 ATOM 23571 H HG1 . THR A 1 39 ? -3.674 3.370 -0.007 1.00 0.00 ? ? ? ? ? 39 THR A HG1 11 ATOM 23572 H HG21 . THR A 1 39 ? -3.380 5.198 2.813 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 11 ATOM 23573 H HG22 . THR A 1 39 ? -3.050 3.679 1.945 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 11 ATOM 23574 H HG23 . THR A 1 39 ? -2.084 5.132 1.595 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 11 ATOM 23575 N N . LEU A 1 40 ? -5.769 2.489 0.481 1.00 0.00 ? ? ? ? ? 40 LEU A N 11 ATOM 23576 C CA . LEU A 1 40 ? -5.931 1.060 0.686 1.00 0.00 ? ? ? ? ? 40 LEU A CA 11 ATOM 23577 C C . LEU A 1 40 ? -4.937 0.305 -0.199 1.00 0.00 ? ? ? ? ? 40 LEU A C 11 ATOM 23578 O O . LEU A 1 40 ? -4.989 0.408 -1.424 1.00 0.00 ? ? ? ? ? 40 LEU A O 11 ATOM 23579 C CB . LEU A 1 40 ? -7.388 0.649 0.463 1.00 0.00 ? ? ? ? ? 40 LEU A CB 11 ATOM 23580 C CG . LEU A 1 40 ? -7.766 -0.761 0.923 1.00 0.00 ? ? ? ? ? 40 LEU A CG 11 ATOM 23581 C CD1 . LEU A 1 40 ? -6.795 -1.267 1.992 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 11 ATOM 23582 C CD2 . LEU A 1 40 ? -9.219 -0.812 1.398 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 11 ATOM 23583 H H . LEU A 1 40 ? -5.728 2.776 -0.476 1.00 0.00 ? ? ? ? ? 40 LEU A H 11 ATOM 23584 H HA . LEU A 1 40 ? -5.694 0.850 1.729 1.00 0.00 ? ? ? ? ? 40 LEU A HA 11 ATOM 23585 H HB2 . LEU A 1 40 ? -8.029 1.362 0.980 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 11 ATOM 23586 H HB3 . LEU A 1 40 ? -7.610 0.734 -0.601 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 11 ATOM 23587 H HG . LEU A 1 40 ? -7.683 -1.433 0.068 1.00 0.00 ? ? ? ? ? 40 LEU A HG 11 ATOM 23588 H HD11 . LEU A 1 40 ? -6.750 -0.549 2.810 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 11 ATOM 23589 H HD12 . LEU A 1 40 ? -7.141 -2.229 2.370 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 11 ATOM 23590 H HD13 . LEU A 1 40 ? -5.803 -1.384 1.555 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 11 ATOM 23591 H HD21 . LEU A 1 40 ? -9.486 -1.840 1.640 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 11 ATOM 23592 H HD22 . LEU A 1 40 ? -9.333 -0.188 2.285 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 11 ATOM 23593 H HD23 . LEU A 1 40 ? -9.873 -0.442 0.608 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 11 ATOM 23594 N N . ILE A 1 41 ? -4.055 -0.436 0.456 1.00 0.00 ? ? ? ? ? 41 ILE A N 11 ATOM 23595 C CA . ILE A 1 41 ? -3.051 -1.208 -0.256 1.00 0.00 ? ? ? ? ? 41 ILE A CA 11 ATOM 23596 C C . ILE A 1 41 ? -3.598 -2.607 -0.544 1.00 0.00 ? ? ? ? ? 41 ILE A C 11 ATOM 23597 O O . ILE A 1 41 ? -4.224 -3.222 0.318 1.00 0.00 ? ? ? ? ? 41 ILE A O 11 ATOM 23598 C CB . ILE A 1 41 ? -1.730 -1.210 0.516 1.00 0.00 ? ? ? ? ? 41 ILE A CB 11 ATOM 23599 C CG1 . ILE A 1 41 ? -1.351 0.205 0.957 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 11 ATOM 23600 C CG2 . ILE A 1 41 ? -0.619 -1.874 -0.300 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 11 ATOM 23601 C CD1 . ILE A 1 41 ? 0.004 0.212 1.669 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 11 ATOM 23602 H H . ILE A 1 41 ? -4.020 -0.514 1.452 1.00 0.00 ? ? ? ? ? 41 ILE A H 11 ATOM 23603 H HA . ILE A 1 41 ? -2.867 -0.707 -1.207 1.00 0.00 ? ? ? ? ? 41 ILE A HA 11 ATOM 23604 H HB . ILE A 1 41 ? -1.864 -1.804 1.420 1.00 0.00 ? ? ? ? ? 41 ILE A HB 11 ATOM 23605 H HG12 . ILE A 1 41 ? -1.312 0.862 0.089 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 11 ATOM 23606 H HG13 . ILE A 1 41 ? -2.118 0.600 1.623 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 11 ATOM 23607 H HG21 . ILE A 1 41 ? -0.080 -1.113 -0.866 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 11 ATOM 23608 H HG22 . ILE A 1 41 ? 0.071 -2.383 0.372 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 11 ATOM 23609 H HG23 . ILE A 1 41 ? -1.056 -2.597 -0.989 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 11 ATOM 23610 H HD11 . ILE A 1 41 ? 0.315 -0.813 1.869 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 11 ATOM 23611 H HD12 . ILE A 1 41 ? 0.745 0.700 1.036 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 11 ATOM 23612 H HD13 . ILE A 1 41 ? -0.084 0.755 2.610 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 11 ATOM 23613 N N . VAL A 1 42 ? -3.341 -3.071 -1.758 1.00 0.00 ? ? ? ? ? 42 VAL A N 11 ATOM 23614 C CA . VAL A 1 42 ? -3.800 -4.386 -2.170 1.00 0.00 ? ? ? ? ? 42 VAL A CA 11 ATOM 23615 C C . VAL A 1 42 ? -2.590 -5.291 -2.412 1.00 0.00 ? ? ? ? ? 42 VAL A C 11 ATOM 23616 O O . VAL A 1 42 ? -1.680 -4.929 -3.156 1.00 0.00 ? ? ? ? ? 42 VAL A O 11 ATOM 23617 C CB . VAL A 1 42 ? -4.710 -4.264 -3.394 1.00 0.00 ? ? ? ? ? 42 VAL A CB 11 ATOM 23618 C CG1 . VAL A 1 42 ? -5.506 -5.552 -3.616 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 11 ATOM 23619 C CG2 . VAL A 1 42 ? -5.643 -3.058 -3.266 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 11 ATOM 23620 H H . VAL A 1 42 ? -2.831 -2.564 -2.453 1.00 0.00 ? ? ? ? ? 42 VAL A H 11 ATOM 23621 H HA . VAL A 1 42 ? -4.389 -4.800 -1.351 1.00 0.00 ? ? ? ? ? 42 VAL A HA 11 ATOM 23622 H HB . VAL A 1 42 ? -4.077 -4.107 -4.267 1.00 0.00 ? ? ? ? ? 42 VAL A HB 11 ATOM 23623 H HG11 . VAL A 1 42 ? -6.050 -5.804 -2.706 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 11 ATOM 23624 H HG12 . VAL A 1 42 ? -6.213 -5.406 -4.433 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 11 ATOM 23625 H HG13 . VAL A 1 42 ? -4.822 -6.363 -3.868 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 11 ATOM 23626 H HG21 . VAL A 1 42 ? -5.053 -2.142 -3.260 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 11 ATOM 23627 H HG22 . VAL A 1 42 ? -6.333 -3.041 -4.109 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 11 ATOM 23628 H HG23 . VAL A 1 42 ? -6.207 -3.132 -2.336 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 11 ATOM 23629 N N . LEU A 1 43 ? -2.620 -6.450 -1.770 1.00 0.00 ? ? ? ? ? 43 LEU A N 11 ATOM 23630 C CA . LEU A 1 43 ? -1.537 -7.409 -1.907 1.00 0.00 ? ? ? ? ? 43 LEU A CA 11 ATOM 23631 C C . LEU A 1 43 ? -2.037 -8.630 -2.682 1.00 0.00 ? ? ? ? ? 43 LEU A C 11 ATOM 23632 O O . LEU A 1 43 ? -2.763 -9.460 -2.137 1.00 0.00 ? ? ? ? ? 43 LEU A O 11 ATOM 23633 C CB . LEU A 1 43 ? -0.947 -7.750 -0.537 1.00 0.00 ? ? ? ? ? 43 LEU A CB 11 ATOM 23634 C CG . LEU A 1 43 ? -0.542 -6.558 0.334 1.00 0.00 ? ? ? ? ? 43 LEU A CG 11 ATOM 23635 C CD1 . LEU A 1 43 ? -0.189 -7.011 1.752 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 11 ATOM 23636 C CD2 . LEU A 1 43 ? 0.596 -5.767 -0.315 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 11 ATOM 23637 H H . LEU A 1 43 ? -3.365 -6.736 -1.167 1.00 0.00 ? ? ? ? ? 43 LEU A H 11 ATOM 23638 H HA . LEU A 1 43 ? -0.748 -6.931 -2.488 1.00 0.00 ? ? ? ? ? 43 LEU A HA 11 ATOM 23639 H HB2 . LEU A 1 43 ? -1.676 -8.345 0.013 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 11 ATOM 23640 H HB3 . LEU A 1 43 ? -0.070 -8.379 -0.687 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 11 ATOM 23641 H HG . LEU A 1 43 ? -1.397 -5.887 0.413 1.00 0.00 ? ? ? ? ? 43 LEU A HG 11 ATOM 23642 H HD11 . LEU A 1 43 ? 0.273 -7.998 1.714 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 11 ATOM 23643 H HD12 . LEU A 1 43 ? 0.508 -6.301 2.197 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 11 ATOM 23644 H HD13 . LEU A 1 43 ? -1.096 -7.056 2.355 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 11 ATOM 23645 H HD21 . LEU A 1 43 ? 0.633 -5.992 -1.381 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 11 ATOM 23646 H HD22 . LEU A 1 43 ? 0.422 -4.700 -0.175 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 11 ATOM 23647 H HD23 . LEU A 1 43 ? 1.542 -6.045 0.148 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 11 ATOM 23648 N N . THR A 1 44 ? -1.629 -8.700 -3.940 1.00 0.00 ? ? ? ? ? 44 THR A N 11 ATOM 23649 C CA . THR A 1 44 ? -2.027 -9.805 -4.795 1.00 0.00 ? ? ? ? ? 44 THR A CA 11 ATOM 23650 C C . THR A 1 44 ? -0.974 -10.914 -4.758 1.00 0.00 ? ? ? ? ? 44 THR A C 11 ATOM 23651 O O . THR A 1 44 ? 0.098 -10.778 -5.346 1.00 0.00 ? ? ? ? ? 44 THR A O 11 ATOM 23652 C CB . THR A 1 44 ? -2.276 -9.251 -6.200 1.00 0.00 ? ? ? ? ? 44 THR A CB 11 ATOM 23653 O OG1 . THR A 1 44 ? -3.664 -8.928 -6.204 1.00 0.00 ? ? ? ? ? 44 THR A OG1 11 ATOM 23654 C CG2 . THR A 1 44 ? -2.138 -10.321 -7.284 1.00 0.00 ? ? ? ? ? 44 THR A CG2 11 ATOM 23655 H H . THR A 1 44 ? -1.039 -8.020 -4.375 1.00 0.00 ? ? ? ? ? 44 THR A H 11 ATOM 23656 H HA . THR A 1 44 ? -2.951 -10.229 -4.402 1.00 0.00 ? ? ? ? ? 44 THR A HA 11 ATOM 23657 H HB . THR A 1 44 ? -1.623 -8.402 -6.404 1.00 0.00 ? ? ? ? ? 44 THR A HB 11 ATOM 23658 H HG1 . THR A 1 44 ? -3.854 -8.223 -5.522 1.00 0.00 ? ? ? ? ? 44 THR A HG1 11 ATOM 23659 H HG21 . THR A 1 44 ? -2.157 -11.309 -6.825 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 11 ATOM 23660 H HG22 . THR A 1 44 ? -2.965 -10.232 -7.989 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 11 ATOM 23661 H HG23 . THR A 1 44 ? -1.194 -10.184 -7.812 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 11 ATOM 23662 N N . ASN A 1 45 ? -1.316 -11.988 -4.061 1.00 0.00 ? ? ? ? ? 45 ASN A N 11 ATOM 23663 C CA . ASN A 1 45 ? -0.413 -13.120 -3.939 1.00 0.00 ? ? ? ? ? 45 ASN A CA 11 ATOM 23664 C C . ASN A 1 45 ? -0.428 -13.921 -5.242 1.00 0.00 ? ? ? ? ? 45 ASN A C 11 ATOM 23665 O O . ASN A 1 45 ? -1.385 -14.642 -5.521 1.00 0.00 ? ? ? ? ? 45 ASN A O 11 ATOM 23666 C CB . ASN A 1 45 ? -0.848 -14.052 -2.806 1.00 0.00 ? ? ? ? ? 45 ASN A CB 11 ATOM 23667 C CG . ASN A 1 45 ? 0.225 -15.105 -2.520 1.00 0.00 ? ? ? ? ? 45 ASN A CG 11 ATOM 23668 O OD1 . ASN A 1 45 ? 1.040 -15.442 -3.362 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 11 ATOM 23669 N ND2 . ASN A 1 45 ? 0.178 -15.604 -1.288 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 11 ATOM 23670 H H . ASN A 1 45 ? -2.190 -12.091 -3.585 1.00 0.00 ? ? ? ? ? 45 ASN A H 11 ATOM 23671 H HA . ASN A 1 45 ? 0.564 -12.685 -3.727 1.00 0.00 ? ? ? ? ? 45 ASN A HA 11 ATOM 23672 H HB2 . ASN A 1 45 ? -1.040 -13.469 -1.905 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 11 ATOM 23673 H HB3 . ASN A 1 45 ? -1.783 -14.543 -3.073 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 11 ATOM 23674 H HD21 . ASN A 1 45 ? -0.517 -15.283 -0.645 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 11 ATOM 23675 H HD22 . ASN A 1 45 ? 0.838 -16.300 -1.005 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 11 ATOM 23676 N N . VAL A 1 46 ? 0.644 -13.768 -6.006 1.00 0.00 ? ? ? ? ? 46 VAL A N 11 ATOM 23677 C CA . VAL A 1 46 ? 0.766 -14.469 -7.273 1.00 0.00 ? ? ? ? ? 46 VAL A CA 11 ATOM 23678 C C . VAL A 1 46 ? 1.373 -15.852 -7.029 1.00 0.00 ? ? ? ? ? 46 VAL A C 11 ATOM 23679 O O . VAL A 1 46 ? 0.959 -16.833 -7.646 1.00 0.00 ? ? ? ? ? 46 VAL A O 11 ATOM 23680 C CB . VAL A 1 46 ? 1.576 -13.626 -8.261 1.00 0.00 ? ? ? ? ? 46 VAL A CB 11 ATOM 23681 C CG1 . VAL A 1 46 ? 0.776 -12.407 -8.725 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 11 ATOM 23682 C CG2 . VAL A 1 46 ? 2.915 -13.204 -7.652 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 11 ATOM 23683 H H . VAL A 1 46 ? 1.418 -13.180 -5.772 1.00 0.00 ? ? ? ? ? 46 VAL A H 11 ATOM 23684 H HA . VAL A 1 46 ? -0.238 -14.593 -7.678 1.00 0.00 ? ? ? ? ? 46 VAL A HA 11 ATOM 23685 H HB . VAL A 1 46 ? 1.784 -14.243 -9.135 1.00 0.00 ? ? ? ? ? 46 VAL A HB 11 ATOM 23686 H HG11 . VAL A 1 46 ? 1.287 -11.497 -8.412 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 11 ATOM 23687 H HG12 . VAL A 1 46 ? 0.691 -12.421 -9.812 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 11 ATOM 23688 H HG13 . VAL A 1 46 ? -0.220 -12.436 -8.283 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 11 ATOM 23689 H HG21 . VAL A 1 46 ? 3.346 -14.043 -7.107 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 11 ATOM 23690 H HG22 . VAL A 1 46 ? 3.595 -12.900 -8.448 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 11 ATOM 23691 H HG23 . VAL A 1 46 ? 2.757 -12.369 -6.970 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 11 ATOM 23692 N N . THR A 1 47 ? 2.345 -15.887 -6.130 1.00 0.00 ? ? ? ? ? 47 THR A N 11 ATOM 23693 C CA . THR A 1 47 ? 3.013 -17.134 -5.797 1.00 0.00 ? ? ? ? ? 47 THR A CA 11 ATOM 23694 C C . THR A 1 47 ? 1.985 -18.220 -5.474 1.00 0.00 ? ? ? ? ? 47 THR A C 11 ATOM 23695 O O . THR A 1 47 ? 0.822 -17.920 -5.210 1.00 0.00 ? ? ? ? ? 47 THR A O 11 ATOM 23696 C CB . THR A 1 47 ? 3.986 -16.857 -4.649 1.00 0.00 ? ? ? ? ? 47 THR A CB 11 ATOM 23697 O OG1 . THR A 1 47 ? 3.304 -15.904 -3.838 1.00 0.00 ? ? ? ? ? 47 THR A OG1 11 ATOM 23698 C CG2 . THR A 1 47 ? 5.244 -16.121 -5.113 1.00 0.00 ? ? ? ? ? 47 THR A CG2 11 ATOM 23699 H H . THR A 1 47 ? 2.676 -15.085 -5.633 1.00 0.00 ? ? ? ? ? 47 THR A H 11 ATOM 23700 H HA . THR A 1 47 ? 3.569 -17.470 -6.673 1.00 0.00 ? ? ? ? ? 47 THR A HA 11 ATOM 23701 H HB . THR A 1 47 ? 4.244 -17.779 -4.128 1.00 0.00 ? ? ? ? ? 47 THR A HB 11 ATOM 23702 H HG1 . THR A 1 47 ? 3.919 -15.556 -3.131 1.00 0.00 ? ? ? ? ? 47 THR A HG1 11 ATOM 23703 H HG21 . THR A 1 47 ? 4.979 -15.398 -5.885 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 11 ATOM 23704 H HG22 . THR A 1 47 ? 5.693 -15.600 -4.266 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 11 ATOM 23705 H HG23 . THR A 1 47 ? 5.957 -16.839 -5.517 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 11 ATOM 23706 N N . LYS A 1 48 ? 2.451 -19.460 -5.507 1.00 0.00 ? ? ? ? ? 48 LYS A N 11 ATOM 23707 C CA . LYS A 1 48 ? 1.587 -20.592 -5.221 1.00 0.00 ? ? ? ? ? 48 LYS A CA 11 ATOM 23708 C C . LYS A 1 48 ? 1.623 -20.890 -3.720 1.00 0.00 ? ? ? ? ? 48 LYS A C 11 ATOM 23709 O O . LYS A 1 48 ? 1.363 -22.017 -3.301 1.00 0.00 ? ? ? ? ? 48 LYS A O 11 ATOM 23710 C CB . LYS A 1 48 ? 1.966 -21.789 -6.095 1.00 0.00 ? ? ? ? ? 48 LYS A CB 11 ATOM 23711 C CG . LYS A 1 48 ? 0.922 -22.021 -7.189 1.00 0.00 ? ? ? ? ? 48 LYS A CG 11 ATOM 23712 C CD . LYS A 1 48 ? 1.220 -21.165 -8.422 1.00 0.00 ? ? ? ? ? 48 LYS A CD 11 ATOM 23713 C CE . LYS A 1 48 ? 0.204 -21.433 -9.534 1.00 0.00 ? ? ? ? ? 48 LYS A CE 11 ATOM 23714 N NZ . LYS A 1 48 ? -0.240 -20.161 -10.147 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 11 ATOM 23715 H H . LYS A 1 48 ? 3.399 -19.695 -5.723 1.00 0.00 ? ? ? ? ? 48 LYS A H 11 ATOM 23716 H HA . LYS A 1 48 ? 0.571 -20.304 -5.491 1.00 0.00 ? ? ? ? ? 48 LYS A HA 11 ATOM 23717 H HB2 . LYS A 1 48 ? 2.942 -21.619 -6.548 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 11 ATOM 23718 H HB3 . LYS A 1 48 ? 2.054 -22.682 -5.476 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 11 ATOM 23719 H HG2 . LYS A 1 48 ? 0.911 -23.075 -7.468 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 11 ATOM 23720 H HG3 . LYS A 1 48 ? -0.070 -21.782 -6.807 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 11 ATOM 23721 H HD2 . LYS A 1 48 ? 1.198 -20.110 -8.150 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 11 ATOM 23722 H HD3 . LYS A 1 48 ? 2.226 -21.380 -8.783 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 11 ATOM 23723 H HE2 . LYS A 1 48 ? 0.649 -22.074 -10.295 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 11 ATOM 23724 H HE3 . LYS A 1 48 ? -0.655 -21.968 -9.129 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 11 ATOM 23725 H HZ1 . LYS A 1 48 ? -0.804 -19.655 -9.494 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 11 ATOM 23726 H HZ2 . LYS A 1 48 ? 0.560 -19.612 -10.392 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 11 ATOM 23727 H HZ3 . LYS A 1 48 ? -0.775 -20.356 -10.969 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 11 ATOM 23728 N N . ASN A 1 49 ? 1.948 -19.860 -2.953 1.00 0.00 ? ? ? ? ? 49 ASN A N 11 ATOM 23729 C CA . ASN A 1 49 ? 2.021 -19.997 -1.508 1.00 0.00 ? ? ? ? ? 49 ASN A CA 11 ATOM 23730 C C . ASN A 1 49 ? 1.673 -18.658 -0.855 1.00 0.00 ? ? ? ? ? 49 ASN A C 11 ATOM 23731 O O . ASN A 1 49 ? 1.601 -17.633 -1.531 1.00 0.00 ? ? ? ? ? 49 ASN A O 11 ATOM 23732 C CB . ASN A 1 49 ? 3.432 -20.387 -1.063 1.00 0.00 ? ? ? ? ? 49 ASN A CB 11 ATOM 23733 C CG . ASN A 1 49 ? 3.936 -21.604 -1.842 1.00 0.00 ? ? ? ? ? 49 ASN A CG 11 ATOM 23734 O OD1 . ASN A 1 49 ? 3.504 -22.727 -1.638 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 11 ATOM 23735 N ND2 . ASN A 1 49 ? 4.871 -21.319 -2.745 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 11 ATOM 23736 H H . ASN A 1 49 ? 2.158 -18.946 -3.302 1.00 0.00 ? ? ? ? ? 49 ASN A H 11 ATOM 23737 H HA . ASN A 1 49 ? 1.307 -20.781 -1.258 1.00 0.00 ? ? ? ? ? 49 ASN A HA 11 ATOM 23738 H HB2 . ASN A 1 49 ? 4.110 -19.548 -1.214 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 11 ATOM 23739 H HB3 . ASN A 1 49 ? 3.432 -20.609 0.004 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 11 ATOM 23740 H HD21 . ASN A 1 49 ? 5.181 -20.376 -2.863 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 11 ATOM 23741 H HD22 . ASN A 1 49 ? 5.263 -22.048 -3.305 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 11 ATOM 23742 N N . ILE A 1 50 ? 1.465 -18.710 0.453 1.00 0.00 ? ? ? ? ? 50 ILE A N 11 ATOM 23743 C CA . ILE A 1 50 ? 1.126 -17.515 1.205 1.00 0.00 ? ? ? ? ? 50 ILE A CA 11 ATOM 23744 C C . ILE A 1 50 ? 2.313 -16.549 1.181 1.00 0.00 ? ? ? ? ? 50 ILE A C 11 ATOM 23745 O O . ILE A 1 50 ? 3.445 -16.957 0.930 1.00 0.00 ? ? ? ? ? 50 ILE A O 11 ATOM 23746 C CB . ILE A 1 50 ? 0.661 -17.883 2.616 1.00 0.00 ? ? ? ? ? 50 ILE A CB 11 ATOM 23747 C CG1 . ILE A 1 50 ? -0.459 -18.923 2.570 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 11 ATOM 23748 C CG2 . ILE A 1 50 ? 0.253 -16.635 3.402 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 11 ATOM 23749 C CD1 . ILE A 1 50 ? -0.734 -19.495 3.962 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 11 ATOM 23750 H H . ILE A 1 50 ? 1.525 -19.548 0.996 1.00 0.00 ? ? ? ? ? 50 ILE A H 11 ATOM 23751 H HA . ILE A 1 50 ? 0.284 -17.040 0.702 1.00 0.00 ? ? ? ? ? 50 ILE A HA 11 ATOM 23752 H HB . ILE A 1 50 ? 1.500 -18.336 3.144 1.00 0.00 ? ? ? ? ? 50 ILE A HB 11 ATOM 23753 H HG12 . ILE A 1 50 ? -1.367 -18.468 2.174 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 11 ATOM 23754 H HG13 . ILE A 1 50 ? -0.184 -19.729 1.889 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 11 ATOM 23755 H HG21 . ILE A 1 50 ? -0.201 -16.933 4.346 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 11 ATOM 23756 H HG22 . ILE A 1 50 ? 1.135 -16.025 3.599 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 11 ATOM 23757 H HG23 . ILE A 1 50 ? -0.465 -16.058 2.819 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 11 ATOM 23758 H HD11 . ILE A 1 50 ? 0.211 -19.670 4.476 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 11 ATOM 23759 H HD12 . ILE A 1 50 ? -1.333 -18.787 4.534 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 11 ATOM 23760 H HD13 . ILE A 1 50 ? -1.276 -20.436 3.868 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 11 ATOM 23761 N N . VAL A 1 51 ? 2.012 -15.286 1.445 1.00 0.00 ? ? ? ? ? 51 VAL A N 11 ATOM 23762 C CA . VAL A 1 51 ? 3.039 -14.258 1.457 1.00 0.00 ? ? ? ? ? 51 VAL A CA 11 ATOM 23763 C C . VAL A 1 51 ? 2.842 -13.360 2.680 1.00 0.00 ? ? ? ? ? 51 VAL A C 11 ATOM 23764 O O . VAL A 1 51 ? 1.932 -12.533 2.707 1.00 0.00 ? ? ? ? ? 51 VAL A O 11 ATOM 23765 C CB . VAL A 1 51 ? 3.021 -13.484 0.137 1.00 0.00 ? ? ? ? ? 51 VAL A CB 11 ATOM 23766 C CG1 . VAL A 1 51 ? 4.026 -12.332 0.164 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 11 ATOM 23767 C CG2 . VAL A 1 51 ? 3.284 -14.415 -1.048 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 11 ATOM 23768 H H . VAL A 1 51 ? 1.088 -14.962 1.648 1.00 0.00 ? ? ? ? ? 51 VAL A H 11 ATOM 23769 H HA . VAL A 1 51 ? 4.004 -14.759 1.541 1.00 0.00 ? ? ? ? ? 51 VAL A HA 11 ATOM 23770 H HB . VAL A 1 51 ? 2.025 -13.058 0.013 1.00 0.00 ? ? ? ? ? 51 VAL A HB 11 ATOM 23771 H HG11 . VAL A 1 51 ? 4.664 -12.385 -0.719 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 11 ATOM 23772 H HG12 . VAL A 1 51 ? 3.491 -11.382 0.168 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 11 ATOM 23773 H HG13 . VAL A 1 51 ? 4.641 -12.406 1.061 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 11 ATOM 23774 H HG21 . VAL A 1 51 ? 2.340 -14.829 -1.402 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 11 ATOM 23775 H HG22 . VAL A 1 51 ? 3.759 -13.854 -1.852 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 11 ATOM 23776 H HG23 . VAL A 1 51 ? 3.942 -15.226 -0.734 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 11 ATOM 23777 N N . ALA A 1 52 ? 3.710 -13.553 3.662 1.00 0.00 ? ? ? ? ? 52 ALA A N 11 ATOM 23778 C CA . ALA A 1 52 ? 3.643 -12.770 4.885 1.00 0.00 ? ? ? ? ? 52 ALA A CA 11 ATOM 23779 C C . ALA A 1 52 ? 3.984 -11.312 4.571 1.00 0.00 ? ? ? ? ? 52 ALA A C 11 ATOM 23780 O O . ALA A 1 52 ? 5.153 -10.969 4.396 1.00 0.00 ? ? ? ? ? 52 ALA A O 11 ATOM 23781 C CB . ALA A 1 52 ? 4.579 -13.377 5.932 1.00 0.00 ? ? ? ? ? 52 ALA A CB 11 ATOM 23782 H H . ALA A 1 52 ? 4.447 -14.227 3.633 1.00 0.00 ? ? ? ? ? 52 ALA A H 11 ATOM 23783 H HA . ALA A 1 52 ? 2.619 -12.823 5.257 1.00 0.00 ? ? ? ? ? 52 ALA A HA 11 ATOM 23784 H HB1 . ALA A 1 52 ? 5.268 -12.611 6.290 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 11 ATOM 23785 H HB2 . ALA A 1 52 ? 3.992 -13.757 6.767 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 11 ATOM 23786 H HB3 . ALA A 1 52 ? 5.145 -14.193 5.483 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 11 ATOM 23787 N N . PHE A 1 53 ? 2.944 -10.494 4.510 1.00 0.00 ? ? ? ? ? 53 PHE A N 11 ATOM 23788 C CA . PHE A 1 53 ? 3.120 -9.081 4.221 1.00 0.00 ? ? ? ? ? 53 PHE A CA 11 ATOM 23789 C C . PHE A 1 53 ? 3.153 -8.257 5.510 1.00 0.00 ? ? ? ? ? 53 PHE A C 11 ATOM 23790 O O . PHE A 1 53 ? 2.685 -8.711 6.553 1.00 0.00 ? ? ? ? ? 53 PHE A O 11 ATOM 23791 C CB . PHE A 1 53 ? 1.918 -8.643 3.382 1.00 0.00 ? ? ? ? ? 53 PHE A CB 11 ATOM 23792 C CG . PHE A 1 53 ? 0.588 -8.667 4.139 1.00 0.00 ? ? ? ? ? 53 PHE A CG 11 ATOM 23793 C CD1 . PHE A 1 53 ? 0.232 -7.613 4.921 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 11 ATOM 23794 C CD2 . PHE A 1 53 ? -0.237 -9.743 4.030 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 11 ATOM 23795 C CE1 . PHE A 1 53 ? -1.002 -7.636 5.623 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 11 ATOM 23796 C CE2 . PHE A 1 53 ? -1.471 -9.765 4.732 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 11 ATOM 23797 C CZ . PHE A 1 53 ? -1.827 -8.711 5.514 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 11 ATOM 23798 H H . PHE A 1 53 ? 1.997 -10.781 4.654 1.00 0.00 ? ? ? ? ? 53 PHE A H 11 ATOM 23799 H HA . PHE A 1 53 ? 4.070 -8.973 3.698 1.00 0.00 ? ? ? ? ? 53 PHE A HA 11 ATOM 23800 H HB2 . PHE A 1 53 ? 2.095 -7.634 3.011 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 11 ATOM 23801 H HB3 . PHE A 1 53 ? 1.840 -9.294 2.511 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 11 ATOM 23802 H HD1 . PHE A 1 53 ? 0.893 -6.751 5.008 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 11 ATOM 23803 H HD2 . PHE A 1 53 ? 0.049 -10.588 3.403 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 11 ATOM 23804 H HE1 . PHE A 1 53 ? -1.287 -6.791 6.250 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 11 ATOM 23805 H HE2 . PHE A 1 53 ? -2.132 -10.627 4.645 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 11 ATOM 23806 H HZ . PHE A 1 53 ? -2.774 -8.728 6.054 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 11 ATOM 23807 N N . LYS A 1 54 ? 3.713 -7.061 5.396 1.00 0.00 ? ? ? ? ? 54 LYS A N 11 ATOM 23808 C CA . LYS A 1 54 ? 3.814 -6.171 6.540 1.00 0.00 ? ? ? ? ? 54 LYS A CA 11 ATOM 23809 C C . LYS A 1 54 ? 3.989 -4.733 6.047 1.00 0.00 ? ? ? ? ? 54 LYS A C 11 ATOM 23810 O O . LYS A 1 54 ? 4.819 -4.467 5.179 1.00 0.00 ? ? ? ? ? 54 LYS A O 11 ATOM 23811 C CB . LYS A 1 54 ? 4.923 -6.636 7.485 1.00 0.00 ? ? ? ? ? 54 LYS A CB 11 ATOM 23812 C CG . LYS A 1 54 ? 4.476 -7.853 8.298 1.00 0.00 ? ? ? ? ? 54 LYS A CG 11 ATOM 23813 C CD . LYS A 1 54 ? 5.275 -7.967 9.598 1.00 0.00 ? ? ? ? ? 54 LYS A CD 11 ATOM 23814 C CE . LYS A 1 54 ? 4.485 -8.733 10.661 1.00 0.00 ? ? ? ? ? 54 LYS A CE 11 ATOM 23815 N NZ . LYS A 1 54 ? 4.264 -7.885 11.854 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 11 ATOM 23816 H H . LYS A 1 54 ? 4.092 -6.700 4.544 1.00 0.00 ? ? ? ? ? 54 LYS A H 11 ATOM 23817 H HA . LYS A 1 54 ? 2.874 -6.236 7.088 1.00 0.00 ? ? ? ? ? 54 LYS A HA 11 ATOM 23818 H HB2 . LYS A 1 54 ? 5.815 -6.886 6.911 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 11 ATOM 23819 H HB3 . LYS A 1 54 ? 5.195 -5.824 8.159 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 11 ATOM 23820 H HG2 . LYS A 1 54 ? 3.413 -7.772 8.526 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 11 ATOM 23821 H HG3 . LYS A 1 54 ? 4.606 -8.758 7.705 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 11 ATOM 23822 H HD2 . LYS A 1 54 ? 6.219 -8.476 9.405 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 11 ATOM 23823 H HD3 . LYS A 1 54 ? 5.519 -6.972 9.968 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 11 ATOM 23824 H HE2 . LYS A 1 54 ? 3.526 -9.052 10.251 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 11 ATOM 23825 H HE3 . LYS A 1 54 ? 5.026 -9.636 10.945 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 11 ATOM 23826 H HZ1 . LYS A 1 54 ? 3.884 -8.441 12.593 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 11 ATOM 23827 H HZ2 . LYS A 1 54 ? 5.135 -7.490 12.148 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 11 ATOM 23828 H HZ3 . LYS A 1 54 ? 3.625 -7.150 11.627 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 11 ATOM 23829 N N . VAL A 1 55 ? 3.193 -3.843 6.622 1.00 0.00 ? ? ? ? ? 55 VAL A N 11 ATOM 23830 C CA . VAL A 1 55 ? 3.250 -2.439 6.251 1.00 0.00 ? ? ? ? ? 55 VAL A CA 11 ATOM 23831 C C . VAL A 1 55 ? 4.054 -1.671 7.303 1.00 0.00 ? ? ? ? ? 55 VAL A C 11 ATOM 23832 O O . VAL A 1 55 ? 3.703 -1.674 8.482 1.00 0.00 ? ? ? ? ? 55 VAL A O 11 ATOM 23833 C CB . VAL A 1 55 ? 1.835 -1.890 6.062 1.00 0.00 ? ? ? ? ? 55 VAL A CB 11 ATOM 23834 C CG1 . VAL A 1 55 ? 1.869 -0.453 5.537 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 11 ATOM 23835 C CG2 . VAL A 1 55 ? 1.016 -2.792 5.137 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 11 ATOM 23836 H H . VAL A 1 55 ? 2.521 -4.067 7.327 1.00 0.00 ? ? ? ? ? 55 VAL A H 11 ATOM 23837 H HA . VAL A 1 55 ? 3.769 -2.372 5.295 1.00 0.00 ? ? ? ? ? 55 VAL A HA 11 ATOM 23838 H HB . VAL A 1 55 ? 1.347 -1.879 7.037 1.00 0.00 ? ? ? ? ? 55 VAL A HB 11 ATOM 23839 H HG11 . VAL A 1 55 ? 1.942 0.239 6.376 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 11 ATOM 23840 H HG12 . VAL A 1 55 ? 2.733 -0.326 4.885 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 11 ATOM 23841 H HG13 . VAL A 1 55 ? 0.957 -0.250 4.976 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 11 ATOM 23842 H HG21 . VAL A 1 55 ? 0.472 -3.526 5.733 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 11 ATOM 23843 H HG22 . VAL A 1 55 ? 0.307 -2.186 4.573 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 11 ATOM 23844 H HG23 . VAL A 1 55 ? 1.684 -3.308 4.447 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 11 ATOM 23845 N N . ARG A 1 56 ? 5.116 -1.031 6.838 1.00 0.00 ? ? ? ? ? 56 ARG A N 11 ATOM 23846 C CA . ARG A 1 56 ? 5.973 -0.260 7.723 1.00 0.00 ? ? ? ? ? 56 ARG A CA 11 ATOM 23847 C C . ARG A 1 56 ? 6.132 1.168 7.197 1.00 0.00 ? ? ? ? ? 56 ARG A C 11 ATOM 23848 O O . ARG A 1 56 ? 6.189 1.385 5.988 1.00 0.00 ? ? ? ? ? 56 ARG A O 11 ATOM 23849 C CB . ARG A 1 56 ? 7.354 -0.905 7.853 1.00 0.00 ? ? ? ? ? 56 ARG A CB 11 ATOM 23850 C CG . ARG A 1 56 ? 8.276 -0.054 8.728 1.00 0.00 ? ? ? ? ? 56 ARG A CG 11 ATOM 23851 C CD . ARG A 1 56 ? 9.281 0.721 7.874 1.00 0.00 ? ? ? ? ? 56 ARG A CD 11 ATOM 23852 N NE . ARG A 1 56 ? 10.581 0.807 8.575 1.00 0.00 ? ? ? ? ? 56 ARG A NE 11 ATOM 23853 C CZ . ARG A 1 56 ? 11.596 1.589 8.182 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 11 ATOM 23854 N NH1 . ARG A 1 56 ? 11.467 2.357 7.092 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 11 ATOM 23855 N NH2 . ARG A 1 56 ? 12.740 1.604 8.880 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 11 ATOM 23856 H H . ARG A 1 56 ? 5.394 -1.033 5.877 1.00 0.00 ? ? ? ? ? 56 ARG A H 11 ATOM 23857 H HA . ARG A 1 56 ? 5.459 -0.268 8.685 1.00 0.00 ? ? ? ? ? 56 ARG A HA 11 ATOM 23858 H HB2 . ARG A 1 56 ? 7.254 -1.901 8.285 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 11 ATOM 23859 H HB3 . ARG A 1 56 ? 7.796 -1.029 6.865 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 11 ATOM 23860 H HG2 . ARG A 1 56 ? 7.682 0.643 9.319 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 11 ATOM 23861 H HG3 . ARG A 1 56 ? 8.809 -0.694 9.432 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 11 ATOM 23862 H HD2 . ARG A 1 56 ? 9.410 0.226 6.911 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 11 ATOM 23863 H HD3 . ARG A 1 56 ? 8.902 1.722 7.669 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 11 ATOM 23864 H HE . ARG A 1 56 ? 10.711 0.247 9.393 1.00 0.00 ? ? ? ? ? 56 ARG A HE 11 ATOM 23865 H HH11 . ARG A 1 56 ? 10.614 2.346 6.571 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 11 ATOM 23866 H HH12 . ARG A 1 56 ? 12.225 2.941 6.799 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 11 ATOM 23867 H HH21 . ARG A 1 56 ? 12.836 1.030 9.694 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 11 ATOM 23868 H HH22 . ARG A 1 56 ? 13.497 2.187 8.587 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 11 ATOM 23869 N N . THR A 1 57 ? 6.199 2.105 8.132 1.00 0.00 ? ? ? ? ? 57 THR A N 11 ATOM 23870 C CA . THR A 1 57 ? 6.351 3.506 7.777 1.00 0.00 ? ? ? ? ? 57 THR A CA 11 ATOM 23871 C C . THR A 1 57 ? 7.398 4.172 8.672 1.00 0.00 ? ? ? ? ? 57 THR A C 11 ATOM 23872 O O . THR A 1 57 ? 7.684 3.687 9.765 1.00 0.00 ? ? ? ? ? 57 THR A O 11 ATOM 23873 C CB . THR A 1 57 ? 4.973 4.166 7.859 1.00 0.00 ? ? ? ? ? 57 THR A CB 11 ATOM 23874 O OG1 . THR A 1 57 ? 5.258 5.562 7.895 1.00 0.00 ? ? ? ? ? 57 THR A OG1 11 ATOM 23875 C CG2 . THR A 1 57 ? 4.272 3.895 9.192 1.00 0.00 ? ? ? ? ? 57 THR A CG2 11 ATOM 23876 H H . THR A 1 57 ? 6.151 1.920 9.113 1.00 0.00 ? ? ? ? ? 57 THR A H 11 ATOM 23877 H HA . THR A 1 57 ? 6.721 3.563 6.754 1.00 0.00 ? ? ? ? ? 57 THR A HA 11 ATOM 23878 H HB . THR A 1 57 ? 4.346 3.863 7.021 1.00 0.00 ? ? ? ? ? 57 THR A HB 11 ATOM 23879 H HG1 . THR A 1 57 ? 4.779 6.028 7.151 1.00 0.00 ? ? ? ? ? 57 THR A HG1 11 ATOM 23880 H HG21 . THR A 1 57 ? 4.210 2.819 9.358 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 11 ATOM 23881 H HG22 . THR A 1 57 ? 4.839 4.356 10.001 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 11 ATOM 23882 H HG23 . THR A 1 57 ? 3.267 4.317 9.166 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 11 ATOM 23883 N N . THR A 1 58 ? 7.940 5.274 8.174 1.00 0.00 ? ? ? ? ? 58 THR A N 11 ATOM 23884 C CA . THR A 1 58 ? 8.950 6.011 8.915 1.00 0.00 ? ? ? ? ? 58 THR A CA 11 ATOM 23885 C C . THR A 1 58 ? 8.308 6.772 10.077 1.00 0.00 ? ? ? ? ? 58 THR A C 11 ATOM 23886 O O . THR A 1 58 ? 9.009 7.338 10.915 1.00 0.00 ? ? ? ? ? 58 THR A O 11 ATOM 23887 C CB . THR A 1 58 ? 9.690 6.918 7.930 1.00 0.00 ? ? ? ? ? 58 THR A CB 11 ATOM 23888 O OG1 . THR A 1 58 ? 8.704 7.860 7.517 1.00 0.00 ? ? ? ? ? 58 THR A OG1 11 ATOM 23889 C CG2 . THR A 1 58 ? 10.075 6.191 6.640 1.00 0.00 ? ? ? ? ? 58 THR A CG2 11 ATOM 23890 H H . THR A 1 58 ? 7.702 5.661 7.284 1.00 0.00 ? ? ? ? ? 58 THR A H 11 ATOM 23891 H HA . THR A 1 58 ? 9.649 5.296 9.348 1.00 0.00 ? ? ? ? ? 58 THR A HA 11 ATOM 23892 H HB . THR A 1 58 ? 10.565 7.369 8.399 1.00 0.00 ? ? ? ? ? 58 THR A HB 11 ATOM 23893 H HG1 . THR A 1 58 ? 9.145 8.675 7.141 1.00 0.00 ? ? ? ? ? 58 THR A HG1 11 ATOM 23894 H HG21 . THR A 1 58 ? 11.159 6.192 6.532 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 11 ATOM 23895 H HG22 . THR A 1 58 ? 9.714 5.163 6.681 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 11 ATOM 23896 H HG23 . THR A 1 58 ? 9.625 6.700 5.788 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 11 ATOM 23897 N N . ALA A 1 59 ? 6.984 6.760 10.091 1.00 0.00 ? ? ? ? ? 59 ALA A N 11 ATOM 23898 C CA . ALA A 1 59 ? 6.240 7.442 11.137 1.00 0.00 ? ? ? ? ? 59 ALA A CA 11 ATOM 23899 C C . ALA A 1 59 ? 4.891 6.746 11.334 1.00 0.00 ? ? ? ? ? 59 ALA A C 11 ATOM 23900 O O . ALA A 1 59 ? 3.855 7.267 10.924 1.00 0.00 ? ? ? ? ? 59 ALA A O 11 ATOM 23901 C CB . ALA A 1 59 ? 6.086 8.920 10.773 1.00 0.00 ? ? ? ? ? 59 ALA A CB 11 ATOM 23902 H H . ALA A 1 59 ? 6.421 6.297 9.406 1.00 0.00 ? ? ? ? ? 59 ALA A H 11 ATOM 23903 H HA . ALA A 1 59 ? 6.817 7.365 12.058 1.00 0.00 ? ? ? ? ? 59 ALA A HA 11 ATOM 23904 H HB1 . ALA A 1 59 ? 7.029 9.297 10.376 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 11 ATOM 23905 H HB2 . ALA A 1 59 ? 5.305 9.030 10.021 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 11 ATOM 23906 H HB3 . ALA A 1 59 ? 5.815 9.487 11.664 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 11 ATOM 23907 N N . PRO A 1 60 ? 4.950 5.550 11.978 1.00 0.00 ? ? ? ? ? 60 PRO A N 11 ATOM 23908 C CA . PRO A 1 60 ? 3.746 4.779 12.235 1.00 0.00 ? ? ? ? ? 60 PRO A CA 11 ATOM 23909 C C . PRO A 1 60 ? 2.934 5.393 13.376 1.00 0.00 ? ? ? ? ? 60 PRO A C 11 ATOM 23910 O O . PRO A 1 60 ? 1.881 4.874 13.743 1.00 0.00 ? ? ? ? ? 60 PRO A O 11 ATOM 23911 C CB . PRO A 1 60 ? 4.238 3.374 12.545 1.00 0.00 ? ? ? ? ? 60 PRO A CB 11 ATOM 23912 C CG . PRO A 1 60 ? 5.707 3.517 12.906 1.00 0.00 ? ? ? ? ? 60 PRO A CG 11 ATOM 23913 C CD . PRO A 1 60 ? 6.160 4.904 12.478 1.00 0.00 ? ? ? ? ? 60 PRO A CD 11 ATOM 23914 H HA . PRO A 1 60 ? 3.147 4.793 11.434 1.00 0.00 ? ? ? ? ? 60 PRO A HA 11 ATOM 23915 H HB2 . PRO A 1 60 ? 3.674 2.935 13.368 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 11 ATOM 23916 H HB3 . PRO A 1 60 ? 4.110 2.717 11.685 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 11 ATOM 23917 H HG2 . PRO A 1 60 ? 5.852 3.383 13.978 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 11 ATOM 23918 H HG3 . PRO A 1 60 ? 6.300 2.751 12.406 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 11 ATOM 23919 H HD2 . PRO A 1 60 ? 6.588 5.456 13.315 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 11 ATOM 23920 H HD3 . PRO A 1 60 ? 6.928 4.849 11.706 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 11 ATOM 23921 N N . GLU A 1 61 ? 3.454 6.490 13.907 1.00 0.00 ? ? ? ? ? 61 GLU A N 11 ATOM 23922 C CA . GLU A 1 61 ? 2.790 7.180 14.999 1.00 0.00 ? ? ? ? ? 61 GLU A CA 11 ATOM 23923 C C . GLU A 1 61 ? 1.903 8.302 14.457 1.00 0.00 ? ? ? ? ? 61 GLU A C 11 ATOM 23924 O O . GLU A 1 61 ? 1.961 9.433 14.938 1.00 0.00 ? ? ? ? ? 61 GLU A O 11 ATOM 23925 C CB . GLU A 1 61 ? 3.809 7.724 16.004 1.00 0.00 ? ? ? ? ? 61 GLU A CB 11 ATOM 23926 C CG . GLU A 1 61 ? 4.928 8.487 15.292 1.00 0.00 ? ? ? ? ? 61 GLU A CG 11 ATOM 23927 C CD . GLU A 1 61 ? 5.723 9.343 16.280 1.00 0.00 ? ? ? ? ? 61 GLU A CD 11 ATOM 23928 O OE1 . GLU A 1 61 ? 5.067 9.996 17.120 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 11 ATOM 23929 O OE2 . GLU A 1 61 ? 6.968 9.324 16.173 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 11 ATOM 23930 H H . GLU A 1 61 ? 4.312 6.906 13.603 1.00 0.00 ? ? ? ? ? 61 GLU A H 11 ATOM 23931 H HA . GLU A 1 61 ? 2.175 6.425 15.488 1.00 0.00 ? ? ? ? ? 61 GLU A HA 11 ATOM 23932 H HB2 . GLU A 1 61 ? 3.309 8.383 16.713 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 11 ATOM 23933 H HB3 . GLU A 1 61 ? 4.233 6.901 16.578 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 11 ATOM 23934 H HG2 . GLU A 1 61 ? 5.595 7.782 14.797 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 11 ATOM 23935 H HG3 . GLU A 1 61 ? 4.502 9.122 14.515 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 11 ATOM 23936 N N . LYS A 1 62 ? 1.101 7.951 13.462 1.00 0.00 ? ? ? ? ? 62 LYS A N 11 ATOM 23937 C CA . LYS A 1 62 ? 0.203 8.914 12.849 1.00 0.00 ? ? ? ? ? 62 LYS A CA 11 ATOM 23938 C C . LYS A 1 62 ? -0.706 8.194 11.850 1.00 0.00 ? ? ? ? ? 62 LYS A C 11 ATOM 23939 O O . LYS A 1 62 ? -1.890 8.508 11.745 1.00 0.00 ? ? ? ? ? 62 LYS A O 11 ATOM 23940 C CB . LYS A 1 62 ? 0.994 10.071 12.236 1.00 0.00 ? ? ? ? ? 62 LYS A CB 11 ATOM 23941 C CG . LYS A 1 62 ? 2.310 9.576 11.632 1.00 0.00 ? ? ? ? ? 62 LYS A CG 11 ATOM 23942 C CD . LYS A 1 62 ? 3.181 10.749 11.178 1.00 0.00 ? ? ? ? ? 62 LYS A CD 11 ATOM 23943 C CE . LYS A 1 62 ? 2.583 11.431 9.945 1.00 0.00 ? ? ? ? ? 62 LYS A CE 11 ATOM 23944 N NZ . LYS A 1 62 ? 2.222 12.833 10.253 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 11 ATOM 23945 H H . LYS A 1 62 ? 1.060 7.029 13.076 1.00 0.00 ? ? ? ? ? 62 LYS A H 11 ATOM 23946 H HA . LYS A 1 62 ? -0.418 9.332 13.641 1.00 0.00 ? ? ? ? ? 62 LYS A HA 11 ATOM 23947 H HB2 . LYS A 1 62 ? 0.397 10.558 11.466 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 11 ATOM 23948 H HB3 . LYS A 1 62 ? 1.201 10.820 13.001 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 11 ATOM 23949 H HG2 . LYS A 1 62 ? 2.851 8.980 12.367 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 11 ATOM 23950 H HG3 . LYS A 1 62 ? 2.101 8.923 10.784 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 11 ATOM 23951 H HD2 . LYS A 1 62 ? 3.275 11.472 11.988 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 11 ATOM 23952 H HD3 . LYS A 1 62 ? 4.185 10.394 10.949 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 11 ATOM 23953 H HE2 . LYS A 1 62 ? 3.299 11.405 9.125 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 11 ATOM 23954 H HE3 . LYS A 1 62 ? 1.699 10.886 9.614 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 11 ATOM 23955 H HZ1 . LYS A 1 62 ? 2.163 12.952 11.244 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 11 ATOM 23956 H HZ2 . LYS A 1 62 ? 2.922 13.445 9.885 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 11 ATOM 23957 H HZ3 . LYS A 1 62 ? 1.338 13.049 9.838 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 11 ATOM 23958 N N . TYR A 1 63 ? -0.116 7.241 11.143 1.00 0.00 ? ? ? ? ? 63 TYR A N 11 ATOM 23959 C CA . TYR A 1 63 ? -0.857 6.474 10.156 1.00 0.00 ? ? ? ? ? 63 TYR A CA 11 ATOM 23960 C C . TYR A 1 63 ? -1.254 5.105 10.712 1.00 0.00 ? ? ? ? ? 63 TYR A C 11 ATOM 23961 O O . TYR A 1 63 ? -0.394 4.274 10.999 1.00 0.00 ? ? ? ? ? 63 TYR A O 11 ATOM 23962 C CB . TYR A 1 63 ? 0.094 6.275 8.975 1.00 0.00 ? ? ? ? ? 63 TYR A CB 11 ATOM 23963 C CG . TYR A 1 63 ? 0.679 7.576 8.421 1.00 0.00 ? ? ? ? ? 63 TYR A CG 11 ATOM 23964 C CD1 . TYR A 1 63 ? 2.034 7.820 8.520 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 11 ATOM 23965 C CD2 . TYR A 1 63 ? -0.148 8.505 7.823 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 11 ATOM 23966 C CE1 . TYR A 1 63 ? 2.585 9.044 7.999 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 11 ATOM 23967 C CE2 . TYR A 1 63 ? 0.403 9.729 7.302 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 11 ATOM 23968 C CZ . TYR A 1 63 ? 1.742 9.938 7.416 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 11 ATOM 23969 O OH . TYR A 1 63 ? 2.262 11.094 6.923 1.00 0.00 ? ? ? ? ? 63 TYR A OH 11 ATOM 23970 H H . TYR A 1 63 ? 0.848 6.992 11.235 1.00 0.00 ? ? ? ? ? 63 TYR A H 11 ATOM 23971 H HA . TYR A 1 63 ? -1.760 7.032 9.905 1.00 0.00 ? ? ? ? ? 63 TYR A HA 11 ATOM 23972 H HB2 . TYR A 1 63 ? 0.912 5.624 9.285 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 11 ATOM 23973 H HB3 . TYR A 1 63 ? -0.438 5.759 8.176 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 11 ATOM 23974 H HD1 . TYR A 1 63 ? 2.687 7.087 8.993 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 11 ATOM 23975 H HD2 . TYR A 1 63 ? -1.217 8.312 7.745 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 11 ATOM 23976 H HE1 . TYR A 1 63 ? 3.653 9.250 8.071 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 11 ATOM 23977 H HE2 . TYR A 1 63 ? -0.239 10.471 6.827 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 11 ATOM 23978 H HH . TYR A 1 63 ? 1.951 11.237 5.984 1.00 0.00 ? ? ? ? ? 63 TYR A HH 11 ATOM 23979 N N . ARG A 1 64 ? -2.558 4.912 10.848 1.00 0.00 ? ? ? ? ? 64 ARG A N 11 ATOM 23980 C CA . ARG A 1 64 ? -3.080 3.658 11.364 1.00 0.00 ? ? ? ? ? 64 ARG A CA 11 ATOM 23981 C C . ARG A 1 64 ? -3.199 2.629 10.238 1.00 0.00 ? ? ? ? ? 64 ARG A C 11 ATOM 23982 O O . ARG A 1 64 ? -4.204 2.591 9.531 1.00 0.00 ? ? ? ? ? 64 ARG A O 11 ATOM 23983 C CB . ARG A 1 64 ? -4.452 3.857 12.011 1.00 0.00 ? ? ? ? ? 64 ARG A CB 11 ATOM 23984 C CG . ARG A 1 64 ? -4.897 2.595 12.752 1.00 0.00 ? ? ? ? ? 64 ARG A CG 11 ATOM 23985 C CD . ARG A 1 64 ? -6.057 1.912 12.025 1.00 0.00 ? ? ? ? ? 64 ARG A CD 11 ATOM 23986 N NE . ARG A 1 64 ? -7.056 1.432 13.005 1.00 0.00 ? ? ? ? ? 64 ARG A NE 11 ATOM 23987 C CZ . ARG A 1 64 ? -8.215 0.847 12.671 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 11 ATOM 23988 N NH1 . ARG A 1 64 ? -8.527 0.666 11.380 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 11 ATOM 23989 N NH2 . ARG A 1 64 ? -9.061 0.442 13.628 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 11 ATOM 23990 H H . ARG A 1 64 ? -3.252 5.593 10.612 1.00 0.00 ? ? ? ? ? 64 ARG A H 11 ATOM 23991 H HA . ARG A 1 64 ? -2.352 3.340 12.111 1.00 0.00 ? ? ? ? ? 64 ARG A HA 11 ATOM 23992 H HB2 . ARG A 1 64 ? -4.412 4.696 12.706 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 11 ATOM 23993 H HB3 . ARG A 1 64 ? -5.185 4.112 11.246 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 11 ATOM 23994 H HG2 . ARG A 1 64 ? -4.058 1.904 12.836 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 11 ATOM 23995 H HG3 . ARG A 1 64 ? -5.201 2.853 13.767 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 11 ATOM 23996 H HD2 . ARG A 1 64 ? -6.523 2.611 11.330 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 11 ATOM 23997 H HD3 . ARG A 1 64 ? -5.684 1.076 11.433 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 11 ATOM 23998 H HE . ARG A 1 64 ? -6.855 1.551 13.977 1.00 0.00 ? ? ? ? ? 64 ARG A HE 11 ATOM 23999 H HH11 . ARG A 1 64 ? -7.895 0.968 10.666 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 11 ATOM 24000 H HH12 . ARG A 1 64 ? -9.391 0.230 11.131 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 11 ATOM 24001 H HH21 . ARG A 1 64 ? -8.828 0.577 14.591 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 11 ATOM 24002 H HH22 . ARG A 1 64 ? -9.926 0.006 13.379 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 11 ATOM 24003 N N . VAL A 1 65 ? -2.158 1.820 10.107 1.00 0.00 ? ? ? ? ? 65 VAL A N 11 ATOM 24004 C CA . VAL A 1 65 ? -2.134 0.793 9.079 1.00 0.00 ? ? ? ? ? 65 VAL A CA 11 ATOM 24005 C C . VAL A 1 65 ? -2.704 -0.507 9.649 1.00 0.00 ? ? ? ? ? 65 VAL A C 11 ATOM 24006 O O . VAL A 1 65 ? -2.322 -0.932 10.739 1.00 0.00 ? ? ? ? ? 65 VAL A O 11 ATOM 24007 C CB . VAL A 1 65 ? -0.713 0.633 8.533 1.00 0.00 ? ? ? ? ? 65 VAL A CB 11 ATOM 24008 C CG1 . VAL A 1 65 ? -0.732 0.040 7.123 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 11 ATOM 24009 C CG2 . VAL A 1 65 ? 0.036 1.967 8.557 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 11 ATOM 24010 H H . VAL A 1 65 ? -1.344 1.857 10.687 1.00 0.00 ? ? ? ? ? 65 VAL A H 11 ATOM 24011 H HA . VAL A 1 65 ? -2.774 1.129 8.263 1.00 0.00 ? ? ? ? ? 65 VAL A HA 11 ATOM 24012 H HB . VAL A 1 65 ? -0.181 -0.062 9.182 1.00 0.00 ? ? ? ? ? 65 VAL A HB 11 ATOM 24013 H HG11 . VAL A 1 65 ? -0.043 0.595 6.486 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 11 ATOM 24014 H HG12 . VAL A 1 65 ? -0.426 -1.005 7.164 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 11 ATOM 24015 H HG13 . VAL A 1 65 ? -1.740 0.108 6.713 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 11 ATOM 24016 H HG21 . VAL A 1 65 ? 0.267 2.236 9.588 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 11 ATOM 24017 H HG22 . VAL A 1 65 ? 0.963 1.873 7.990 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 11 ATOM 24018 H HG23 . VAL A 1 65 ? -0.586 2.742 8.110 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 11 ATOM 24019 N N . LYS A 1 66 ? -3.610 -1.103 8.887 1.00 0.00 ? ? ? ? ? 66 LYS A N 11 ATOM 24020 C CA . LYS A 1 66 ? -4.237 -2.346 9.303 1.00 0.00 ? ? ? ? ? 66 LYS A CA 11 ATOM 24021 C C . LYS A 1 66 ? -4.902 -3.006 8.094 1.00 0.00 ? ? ? ? ? 66 LYS A C 11 ATOM 24022 O O . LYS A 1 66 ? -5.609 -2.347 7.332 1.00 0.00 ? ? ? ? ? 66 LYS A O 11 ATOM 24023 C CB . LYS A 1 66 ? -5.194 -2.099 10.471 1.00 0.00 ? ? ? ? ? 66 LYS A CB 11 ATOM 24024 C CG . LYS A 1 66 ? -5.989 -3.363 10.806 1.00 0.00 ? ? ? ? ? 66 LYS A CG 11 ATOM 24025 C CD . LYS A 1 66 ? -7.446 -3.025 11.127 1.00 0.00 ? ? ? ? ? 66 LYS A CD 11 ATOM 24026 C CE . LYS A 1 66 ? -8.368 -3.424 9.973 1.00 0.00 ? ? ? ? ? 66 LYS A CE 11 ATOM 24027 N NZ . LYS A 1 66 ? -9.748 -3.639 10.463 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 11 ATOM 24028 H H . LYS A 1 66 ? -3.915 -0.750 8.003 1.00 0.00 ? ? ? ? ? 66 LYS A H 11 ATOM 24029 H HA . LYS A 1 66 ? -3.448 -3.004 9.666 1.00 0.00 ? ? ? ? ? 66 LYS A HA 11 ATOM 24030 H HB2 . LYS A 1 66 ? -4.630 -1.778 11.347 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 11 ATOM 24031 H HB3 . LYS A 1 66 ? -5.879 -1.289 10.220 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 11 ATOM 24032 H HG2 . LYS A 1 66 ? -5.949 -4.055 9.965 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 11 ATOM 24033 H HG3 . LYS A 1 66 ? -5.533 -3.869 11.657 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 11 ATOM 24034 H HD2 . LYS A 1 66 ? -7.751 -3.541 12.037 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 11 ATOM 24035 H HD3 . LYS A 1 66 ? -7.541 -1.956 11.320 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 11 ATOM 24036 H HE2 . LYS A 1 66 ? -8.364 -2.646 9.210 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 11 ATOM 24037 H HE3 . LYS A 1 66 ? -7.998 -4.335 9.502 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 11 ATOM 24038 H HZ1 . LYS A 1 66 ? -10.333 -3.917 9.701 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 11 ATOM 24039 H HZ2 . LYS A 1 66 ? -9.746 -4.355 11.161 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 11 ATOM 24040 H HZ3 . LYS A 1 66 ? -10.097 -2.789 10.859 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 11 ATOM 24041 N N . PRO A 1 67 ? -4.644 -4.334 7.950 1.00 0.00 ? ? ? ? ? 67 PRO A N 11 ATOM 24042 C CA . PRO A 1 67 ? -3.796 -5.038 8.896 1.00 0.00 ? ? ? ? ? 67 PRO A CA 11 ATOM 24043 C C . PRO A 1 67 ? -2.322 -4.693 8.674 1.00 0.00 ? ? ? ? ? 67 PRO A C 11 ATOM 24044 O O . PRO A 1 67 ? -1.884 -4.529 7.536 1.00 0.00 ? ? ? ? ? 67 PRO A O 11 ATOM 24045 C CB . PRO A 1 67 ? -4.101 -6.511 8.677 1.00 0.00 ? ? ? ? ? 67 PRO A CB 11 ATOM 24046 C CG . PRO A 1 67 ? -4.756 -6.602 7.309 1.00 0.00 ? ? ? ? ? 67 PRO A CG 11 ATOM 24047 C CD . PRO A 1 67 ? -5.152 -5.196 6.887 1.00 0.00 ? ? ? ? ? 67 PRO A CD 11 ATOM 24048 H HA . PRO A 1 67 ? -4.006 -4.751 9.831 1.00 0.00 ? ? ? ? ? 67 PRO A HA 11 ATOM 24049 H HB2 . PRO A 1 67 ? -3.190 -7.108 8.714 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 11 ATOM 24050 H HB3 . PRO A 1 67 ? -4.764 -6.893 9.454 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 11 ATOM 24051 H HG2 . PRO A 1 67 ? -4.069 -7.039 6.585 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 11 ATOM 24052 H HG3 . PRO A 1 67 ? -5.632 -7.250 7.347 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 11 ATOM 24053 H HD2 . PRO A 1 67 ? -4.716 -4.935 5.923 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 11 ATOM 24054 H HD3 . PRO A 1 67 ? -6.233 -5.104 6.784 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 11 ATOM 24055 N N . SER A 1 68 ? -1.597 -4.594 9.779 1.00 0.00 ? ? ? ? ? 68 SER A N 11 ATOM 24056 C CA . SER A 1 68 ? -0.182 -4.271 9.719 1.00 0.00 ? ? ? ? ? 68 SER A CA 11 ATOM 24057 C C . SER A 1 68 ? 0.648 -5.472 10.176 1.00 0.00 ? ? ? ? ? 68 SER A C 11 ATOM 24058 O O . SER A 1 68 ? 1.752 -5.307 10.694 1.00 0.00 ? ? ? ? ? 68 SER A O 11 ATOM 24059 C CB . SER A 1 68 ? 0.141 -3.045 10.576 1.00 0.00 ? ? ? ? ? 68 SER A CB 11 ATOM 24060 O OG . SER A 1 68 ? 0.348 -3.390 11.943 1.00 0.00 ? ? ? ? ? 68 SER A OG 11 ATOM 24061 H H . SER A 1 68 ? -1.961 -4.729 10.700 1.00 0.00 ? ? ? ? ? 68 SER A H 11 ATOM 24062 H HA . SER A 1 68 ? 0.018 -4.044 8.672 1.00 0.00 ? ? ? ? ? 68 SER A HA 11 ATOM 24063 H HB2 . SER A 1 68 ? 1.032 -2.555 10.186 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 11 ATOM 24064 H HB3 . SER A 1 68 ? -0.676 -2.327 10.503 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 11 ATOM 24065 H HG . SER A 1 68 ? -0.482 -3.797 12.323 1.00 0.00 ? ? ? ? ? 68 SER A HG 11 ATOM 24066 N N . ASN A 1 69 ? 0.085 -6.653 9.969 1.00 0.00 ? ? ? ? ? 69 ASN A N 11 ATOM 24067 C CA . ASN A 1 69 ? 0.760 -7.882 10.353 1.00 0.00 ? ? ? ? ? 69 ASN A CA 11 ATOM 24068 C C . ASN A 1 69 ? -0.122 -9.078 9.990 1.00 0.00 ? ? ? ? ? 69 ASN A C 11 ATOM 24069 O O . ASN A 1 69 ? -1.132 -9.331 10.645 1.00 0.00 ? ? ? ? ? 69 ASN A O 11 ATOM 24070 C CB . ASN A 1 69 ? 1.013 -7.922 11.862 1.00 0.00 ? ? ? ? ? 69 ASN A CB 11 ATOM 24071 C CG . ASN A 1 69 ? -0.301 -7.841 12.640 1.00 0.00 ? ? ? ? ? 69 ASN A CG 11 ATOM 24072 O OD1 . ASN A 1 69 ? -0.888 -8.839 13.024 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 11 ATOM 24073 N ND2 . ASN A 1 69 ? -0.729 -6.599 12.852 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 11 ATOM 24074 H H . ASN A 1 69 ? -0.813 -6.779 9.547 1.00 0.00 ? ? ? ? ? 69 ASN A H 11 ATOM 24075 H HA . ASN A 1 69 ? 1.701 -7.875 9.804 1.00 0.00 ? ? ? ? ? 69 ASN A HA 11 ATOM 24076 H HB2 . ASN A 1 69 ? 1.538 -8.841 12.122 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 11 ATOM 24077 H HB3 . ASN A 1 69 ? 1.661 -7.093 12.148 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 11 ATOM 24078 H HD21 . ASN A 1 69 ? -0.200 -5.823 12.510 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 11 ATOM 24079 H HD22 . ASN A 1 69 ? -1.580 -6.442 13.353 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 11 ATOM 24080 N N . SER A 1 70 ? 0.292 -9.782 8.947 1.00 0.00 ? ? ? ? ? 70 SER A N 11 ATOM 24081 C CA . SER A 1 70 ? -0.447 -10.946 8.488 1.00 0.00 ? ? ? ? ? 70 SER A CA 11 ATOM 24082 C C . SER A 1 70 ? 0.186 -11.497 7.209 1.00 0.00 ? ? ? ? ? 70 SER A C 11 ATOM 24083 O O . SER A 1 70 ? 1.273 -11.076 6.818 1.00 0.00 ? ? ? ? ? 70 SER A O 11 ATOM 24084 C CB . SER A 1 70 ? -1.919 -10.603 8.247 1.00 0.00 ? ? ? ? ? 70 SER A CB 11 ATOM 24085 O OG . SER A 1 70 ? -2.637 -11.699 7.687 1.00 0.00 ? ? ? ? ? 70 SER A OG 11 ATOM 24086 H H . SER A 1 70 ? 1.115 -9.569 8.419 1.00 0.00 ? ? ? ? ? 70 SER A H 11 ATOM 24087 H HA . SER A 1 70 ? -0.371 -11.673 9.297 1.00 0.00 ? ? ? ? ? 70 SER A HA 11 ATOM 24088 H HB2 . SER A 1 70 ? -2.382 -10.310 9.190 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 11 ATOM 24089 H HB3 . SER A 1 70 ? -1.987 -9.746 7.579 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 11 ATOM 24090 H HG . SER A 1 70 ? -3.512 -11.383 7.321 1.00 0.00 ? ? ? ? ? 70 SER A HG 11 ATOM 24091 N N . SER A 1 71 ? -0.522 -12.432 6.592 1.00 0.00 ? ? ? ? ? 71 SER A N 11 ATOM 24092 C CA . SER A 1 71 ? -0.043 -13.046 5.365 1.00 0.00 ? ? ? ? ? 71 SER A CA 11 ATOM 24093 C C . SER A 1 71 ? -1.200 -13.214 4.378 1.00 0.00 ? ? ? ? ? 71 SER A C 11 ATOM 24094 O O . SER A 1 71 ? -2.287 -13.647 4.758 1.00 0.00 ? ? ? ? ? 71 SER A O 11 ATOM 24095 C CB . SER A 1 71 ? 0.616 -14.398 5.646 1.00 0.00 ? ? ? ? ? 71 SER A CB 11 ATOM 24096 O OG . SER A 1 71 ? 0.926 -14.563 7.027 1.00 0.00 ? ? ? ? ? 71 SER A OG 11 ATOM 24097 H H . SER A 1 71 ? -1.406 -12.770 6.917 1.00 0.00 ? ? ? ? ? 71 SER A H 11 ATOM 24098 H HA . SER A 1 71 ? 0.701 -12.355 4.968 1.00 0.00 ? ? ? ? ? 71 SER A HA 11 ATOM 24099 H HB2 . SER A 1 71 ? -0.050 -15.199 5.326 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 11 ATOM 24100 H HB3 . SER A 1 71 ? 1.528 -14.486 5.056 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 11 ATOM 24101 H HG . SER A 1 71 ? 1.536 -15.347 7.149 1.00 0.00 ? ? ? ? ? 71 SER A HG 11 ATOM 24102 N N . CYS A 1 72 ? -0.927 -12.863 3.130 1.00 0.00 ? ? ? ? ? 72 CYS A N 11 ATOM 24103 C CA . CYS A 1 72 ? -1.932 -12.970 2.086 1.00 0.00 ? ? ? ? ? 72 CYS A CA 11 ATOM 24104 C C . CYS A 1 72 ? -1.807 -14.351 1.438 1.00 0.00 ? ? ? ? ? 72 CYS A C 11 ATOM 24105 O O . CYS A 1 72 ? -0.717 -14.754 1.034 1.00 0.00 ? ? ? ? ? 72 CYS A O 11 ATOM 24106 C CB . CYS A 1 72 ? -1.802 -11.844 1.058 1.00 0.00 ? ? ? ? ? 72 CYS A CB 11 ATOM 24107 S SG . CYS A 1 72 ? -3.129 -11.983 -0.193 1.00 0.00 ? ? ? ? ? 72 CYS A SG 11 ATOM 24108 H H . CYS A 1 72 ? -0.041 -12.512 2.829 1.00 0.00 ? ? ? ? ? 72 CYS A H 11 ATOM 24109 H HA . CYS A 1 72 ? -2.901 -12.857 2.571 1.00 0.00 ? ? ? ? ? 72 CYS A HA 11 ATOM 24110 H HB2 . CYS A 1 72 ? -1.861 -10.877 1.558 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 11 ATOM 24111 H HB3 . CYS A 1 72 ? -0.827 -11.894 0.574 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 11 ATOM 24112 H HG . CYS A 1 72 ? -3.281 -13.300 -0.090 1.00 0.00 ? ? ? ? ? 72 CYS A HG 11 ATOM 24113 N N . ASP A 1 73 ? -2.937 -15.037 1.360 1.00 0.00 ? ? ? ? ? 73 ASP A N 11 ATOM 24114 C CA . ASP A 1 73 ? -2.968 -16.364 0.768 1.00 0.00 ? ? ? ? ? 73 ASP A CA 11 ATOM 24115 C C . ASP A 1 73 ? -2.729 -16.251 -0.739 1.00 0.00 ? ? ? ? ? 73 ASP A C 11 ATOM 24116 O O . ASP A 1 73 ? -2.905 -15.182 -1.321 1.00 0.00 ? ? ? ? ? 73 ASP A O 11 ATOM 24117 C CB . ASP A 1 73 ? -4.327 -17.031 0.983 1.00 0.00 ? ? ? ? ? 73 ASP A CB 11 ATOM 24118 C CG . ASP A 1 73 ? -4.585 -17.531 2.406 1.00 0.00 ? ? ? ? ? 73 ASP A CG 11 ATOM 24119 O OD1 . ASP A 1 73 ? -5.057 -18.682 2.526 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 11 ATOM 24120 O OD2 . ASP A 1 73 ? -4.304 -16.751 3.341 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 11 ATOM 24121 H H . ASP A 1 73 ? -3.819 -14.702 1.691 1.00 0.00 ? ? ? ? ? 73 ASP A H 11 ATOM 24122 H HA . ASP A 1 73 ? -2.180 -16.921 1.275 1.00 0.00 ? ? ? ? ? 73 ASP A HA 11 ATOM 24123 H HB2 . ASP A 1 73 ? -5.110 -16.321 0.716 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 11 ATOM 24124 H HB3 . ASP A 1 73 ? -4.414 -17.874 0.297 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 11 ATOM 24125 N N . PRO A 1 74 ? -2.322 -17.399 -1.344 1.00 0.00 ? ? ? ? ? 74 PRO A N 11 ATOM 24126 C CA . PRO A 1 74 ? -2.057 -17.440 -2.772 1.00 0.00 ? ? ? ? ? 74 PRO A CA 11 ATOM 24127 C C . PRO A 1 74 ? -3.362 -17.440 -3.571 1.00 0.00 ? ? ? ? ? 74 PRO A C 11 ATOM 24128 O O . PRO A 1 74 ? -4.348 -18.048 -3.157 1.00 0.00 ? ? ? ? ? 74 PRO A O 11 ATOM 24129 C CB . PRO A 1 74 ? -1.231 -18.697 -2.984 1.00 0.00 ? ? ? ? ? 74 PRO A CB 11 ATOM 24130 C CG . PRO A 1 74 ? -1.455 -19.556 -1.750 1.00 0.00 ? ? ? ? ? 74 PRO A CG 11 ATOM 24131 C CD . PRO A 1 74 ? -2.103 -18.684 -0.687 1.00 0.00 ? ? ? ? ? 74 PRO A CD 11 ATOM 24132 H HA . PRO A 1 74 ? -1.563 -16.618 -3.057 1.00 0.00 ? ? ? ? ? 74 PRO A HA 11 ATOM 24133 H HB2 . PRO A 1 74 ? -1.542 -19.222 -3.887 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 11 ATOM 24134 H HB3 . PRO A 1 74 ? -0.175 -18.455 -3.104 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 11 ATOM 24135 H HG2 . PRO A 1 74 ? -2.094 -20.407 -1.988 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 11 ATOM 24136 H HG3 . PRO A 1 74 ? -0.509 -19.959 -1.388 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 11 ATOM 24137 H HD2 . PRO A 1 74 ? -3.042 -19.116 -0.339 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 11 ATOM 24138 H HD3 . PRO A 1 74 ? -1.459 -18.579 0.186 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 11 ATOM 24139 N N . GLY A 1 75 ? -3.326 -16.751 -4.703 1.00 0.00 ? ? ? ? ? 75 GLY A N 11 ATOM 24140 C CA . GLY A 1 75 ? -4.493 -16.664 -5.564 1.00 0.00 ? ? ? ? ? 75 GLY A CA 11 ATOM 24141 C C . GLY A 1 75 ? -5.587 -15.811 -4.920 1.00 0.00 ? ? ? ? ? 75 GLY A C 11 ATOM 24142 O O . GLY A 1 75 ? -6.768 -15.977 -5.223 1.00 0.00 ? ? ? ? ? 75 GLY A O 11 ATOM 24143 H H . GLY A 1 75 ? -2.520 -16.259 -5.032 1.00 0.00 ? ? ? ? ? 75 GLY A H 11 ATOM 24144 H HA2 . GLY A 1 75 ? -4.209 -16.234 -6.524 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 11 ATOM 24145 H HA3 . GLY A 1 75 ? -4.877 -17.665 -5.763 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 11 ATOM 24146 N N . ALA A 1 76 ? -5.156 -14.916 -4.043 1.00 0.00 ? ? ? ? ? 76 ALA A N 11 ATOM 24147 C CA . ALA A 1 76 ? -6.085 -14.037 -3.353 1.00 0.00 ? ? ? ? ? 76 ALA A CA 11 ATOM 24148 C C . ALA A 1 76 ? -5.454 -12.651 -3.206 1.00 0.00 ? ? ? ? ? 76 ALA A C 11 ATOM 24149 O O . ALA A 1 76 ? -4.319 -12.434 -3.626 1.00 0.00 ? ? ? ? ? 76 ALA A O 11 ATOM 24150 C CB . ALA A 1 76 ? -6.464 -14.651 -2.004 1.00 0.00 ? ? ? ? ? 76 ALA A CB 11 ATOM 24151 H H . ALA A 1 76 ? -4.194 -14.788 -3.802 1.00 0.00 ? ? ? ? ? 76 ALA A H 11 ATOM 24152 H HA . ALA A 1 76 ? -6.982 -13.955 -3.966 1.00 0.00 ? ? ? ? ? 76 ALA A HA 11 ATOM 24153 H HB1 . ALA A 1 76 ? -6.515 -15.736 -2.100 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 11 ATOM 24154 H HB2 . ALA A 1 76 ? -5.712 -14.387 -1.260 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 11 ATOM 24155 H HB3 . ALA A 1 76 ? -7.435 -14.268 -1.691 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 11 ATOM 24156 N N . SER A 1 77 ? -6.218 -11.749 -2.607 1.00 0.00 ? ? ? ? ? 77 SER A N 11 ATOM 24157 C CA . SER A 1 77 ? -5.747 -10.390 -2.399 1.00 0.00 ? ? ? ? ? 77 SER A CA 11 ATOM 24158 C C . SER A 1 77 ? -6.195 -9.886 -1.026 1.00 0.00 ? ? ? ? ? 77 SER A C 11 ATOM 24159 O O . SER A 1 77 ? -7.315 -10.156 -0.596 1.00 0.00 ? ? ? ? ? 77 SER A O 11 ATOM 24160 C CB . SER A 1 77 ? -6.257 -9.456 -3.499 1.00 0.00 ? ? ? ? ? 77 SER A CB 11 ATOM 24161 O OG . SER A 1 77 ? -7.612 -9.730 -3.846 1.00 0.00 ? ? ? ? ? 77 SER A OG 11 ATOM 24162 H H . SER A 1 77 ? -7.140 -11.933 -2.268 1.00 0.00 ? ? ? ? ? 77 SER A H 11 ATOM 24163 H HA . SER A 1 77 ? -4.660 -10.449 -2.450 1.00 0.00 ? ? ? ? ? 77 SER A HA 11 ATOM 24164 H HB2 . SER A 1 77 ? -6.170 -8.422 -3.166 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 11 ATOM 24165 H HB3 . SER A 1 77 ? -5.629 -9.560 -4.383 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 11 ATOM 24166 H HG . SER A 1 77 ? -7.707 -10.685 -4.125 1.00 0.00 ? ? ? ? ? 77 SER A HG 11 ATOM 24167 N N . ILE A 1 78 ? -5.295 -9.162 -0.375 1.00 0.00 ? ? ? ? ? 78 ILE A N 11 ATOM 24168 C CA . ILE A 1 78 ? -5.583 -8.618 0.941 1.00 0.00 ? ? ? ? ? 78 ILE A CA 11 ATOM 24169 C C . ILE A 1 78 ? -5.859 -7.118 0.819 1.00 0.00 ? ? ? ? ? 78 ILE A C 11 ATOM 24170 O O . ILE A 1 78 ? -5.675 -6.534 -0.248 1.00 0.00 ? ? ? ? ? 78 ILE A O 11 ATOM 24171 C CB . ILE A 1 78 ? -4.457 -8.958 1.920 1.00 0.00 ? ? ? ? ? 78 ILE A CB 11 ATOM 24172 C CG1 . ILE A 1 78 ? -4.978 -9.010 3.358 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 11 ATOM 24173 C CG2 . ILE A 1 78 ? -3.286 -7.985 1.768 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 11 ATOM 24174 C CD1 . ILE A 1 78 ? -4.443 -10.242 4.090 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 11 ATOM 24175 H H . ILE A 1 78 ? -4.386 -8.947 -0.732 1.00 0.00 ? ? ? ? ? 78 ILE A H 11 ATOM 24176 H HA . ILE A 1 78 ? -6.486 -9.107 1.307 1.00 0.00 ? ? ? ? ? 78 ILE A HA 11 ATOM 24177 H HB . ILE A 1 78 ? -4.083 -9.953 1.677 1.00 0.00 ? ? ? ? ? 78 ILE A HB 11 ATOM 24178 H HG12 . ILE A 1 78 ? -4.677 -8.107 3.890 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 11 ATOM 24179 H HG13 . ILE A 1 78 ? -6.067 -9.029 3.354 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 11 ATOM 24180 H HG21 . ILE A 1 78 ? -3.325 -7.521 0.783 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 11 ATOM 24181 H HG22 . ILE A 1 78 ? -3.353 -7.215 2.536 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 11 ATOM 24182 H HG23 . ILE A 1 78 ? -2.347 -8.528 1.878 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 11 ATOM 24183 H HD11 . ILE A 1 78 ? -3.965 -9.934 5.020 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 11 ATOM 24184 H HD12 . ILE A 1 78 ? -5.269 -10.919 4.313 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 11 ATOM 24185 H HD13 . ILE A 1 78 ? -3.716 -10.753 3.459 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 11 ATOM 24186 N N . ASP A 1 79 ? -6.296 -6.537 1.927 1.00 0.00 ? ? ? ? ? 79 ASP A N 11 ATOM 24187 C CA . ASP A 1 79 ? -6.599 -5.116 1.957 1.00 0.00 ? ? ? ? ? 79 ASP A CA 11 ATOM 24188 C C . ASP A 1 79 ? -5.944 -4.486 3.188 1.00 0.00 ? ? ? ? ? 79 ASP A C 11 ATOM 24189 O O . ASP A 1 79 ? -6.182 -4.920 4.313 1.00 0.00 ? ? ? ? ? 79 ASP A O 11 ATOM 24190 C CB . ASP A 1 79 ? -8.107 -4.877 2.049 1.00 0.00 ? ? ? ? ? 79 ASP A CB 11 ATOM 24191 C CG . ASP A 1 79 ? -8.802 -5.572 3.222 1.00 0.00 ? ? ? ? ? 79 ASP A CG 11 ATOM 24192 O OD1 . ASP A 1 79 ? -8.834 -4.957 4.309 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 11 ATOM 24193 O OD2 . ASP A 1 79 ? -9.286 -6.704 3.004 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 11 ATOM 24194 H H . ASP A 1 79 ? -6.443 -7.019 2.790 1.00 0.00 ? ? ? ? ? 79 ASP A H 11 ATOM 24195 H HA . ASP A 1 79 ? -6.202 -4.719 1.023 1.00 0.00 ? ? ? ? ? 79 ASP A HA 11 ATOM 24196 H HB2 . ASP A 1 79 ? -8.286 -3.804 2.126 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 11 ATOM 24197 H HB3 . ASP A 1 79 ? -8.571 -5.211 1.121 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 11 ATOM 24198 N N . ILE A 1 80 ? -5.132 -3.471 2.931 1.00 0.00 ? ? ? ? ? 80 ILE A N 11 ATOM 24199 C CA . ILE A 1 80 ? -4.441 -2.776 4.004 1.00 0.00 ? ? ? ? ? 80 ILE A CA 11 ATOM 24200 C C . ILE A 1 80 ? -4.824 -1.295 3.977 1.00 0.00 ? ? ? ? ? 80 ILE A C 11 ATOM 24201 O O . ILE A 1 80 ? -4.430 -0.564 3.070 1.00 0.00 ? ? ? ? ? 80 ILE A O 11 ATOM 24202 C CB . ILE A 1 80 ? -2.933 -3.022 3.918 1.00 0.00 ? ? ? ? ? 80 ILE A CB 11 ATOM 24203 C CG1 . ILE A 1 80 ? -2.636 -4.412 3.351 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 11 ATOM 24204 C CG2 . ILE A 1 80 ? -2.263 -2.802 5.276 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 11 ATOM 24205 C CD1 . ILE A 1 80 ? -2.967 -5.503 4.372 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 11 ATOM 24206 H H . ILE A 1 80 ? -4.944 -3.123 2.013 1.00 0.00 ? ? ? ? ? 80 ILE A H 11 ATOM 24207 H HA . ILE A 1 80 ? -4.784 -3.205 4.946 1.00 0.00 ? ? ? ? ? 80 ILE A HA 11 ATOM 24208 H HB . ILE A 1 80 ? -2.507 -2.295 3.227 1.00 0.00 ? ? ? ? ? 80 ILE A HB 11 ATOM 24209 H HG12 . ILE A 1 80 ? -3.218 -4.570 2.444 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 11 ATOM 24210 H HG13 . ILE A 1 80 ? -1.585 -4.478 3.072 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 11 ATOM 24211 H HG21 . ILE A 1 80 ? -1.804 -1.814 5.298 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 11 ATOM 24212 H HG22 . ILE A 1 80 ? -3.011 -2.873 6.066 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 11 ATOM 24213 H HG23 . ILE A 1 80 ? -1.498 -3.562 5.431 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 11 ATOM 24214 H HD11 . ILE A 1 80 ? -2.776 -5.129 5.378 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 11 ATOM 24215 H HD12 . ILE A 1 80 ? -4.017 -5.780 4.281 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 11 ATOM 24216 H HD13 . ILE A 1 80 ? -2.343 -6.377 4.185 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 11 ATOM 24217 N N . ILE A 1 81 ? -5.589 -0.896 4.983 1.00 0.00 ? ? ? ? ? 81 ILE A N 11 ATOM 24218 C CA . ILE A 1 81 ? -6.030 0.484 5.086 1.00 0.00 ? ? ? ? ? 81 ILE A CA 11 ATOM 24219 C C . ILE A 1 81 ? -4.933 1.318 5.750 1.00 0.00 ? ? ? ? ? 81 ILE A C 11 ATOM 24220 O O . ILE A 1 81 ? -4.205 0.822 6.609 1.00 0.00 ? ? ? ? ? 81 ILE A O 11 ATOM 24221 C CB . ILE A 1 81 ? -7.380 0.563 5.802 1.00 0.00 ? ? ? ? ? 81 ILE A CB 11 ATOM 24222 C CG1 . ILE A 1 81 ? -8.525 0.193 4.856 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 11 ATOM 24223 C CG2 . ILE A 1 81 ? -7.584 1.940 6.437 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 11 ATOM 24224 C CD1 . ILE A 1 81 ? -8.583 -1.319 4.632 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 11 ATOM 24225 H H . ILE A 1 81 ? -5.906 -1.497 5.717 1.00 0.00 ? ? ? ? ? 81 ILE A H 11 ATOM 24226 H HA . ILE A 1 81 ? -6.181 0.856 4.072 1.00 0.00 ? ? ? ? ? 81 ILE A HA 11 ATOM 24227 H HB . ILE A 1 81 ? -7.381 -0.168 6.610 1.00 0.00 ? ? ? ? ? 81 ILE A HB 11 ATOM 24228 H HG12 . ILE A 1 81 ? -9.471 0.539 5.272 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 11 ATOM 24229 H HG13 . ILE A 1 81 ? -8.391 0.701 3.901 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 11 ATOM 24230 H HG21 . ILE A 1 81 ? -6.899 2.058 7.276 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 11 ATOM 24231 H HG22 . ILE A 1 81 ? -7.388 2.715 5.696 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 11 ATOM 24232 H HG23 . ILE A 1 81 ? -8.611 2.028 6.792 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 11 ATOM 24233 H HD11 . ILE A 1 81 ? -8.584 -1.528 3.562 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 11 ATOM 24234 H HD12 . ILE A 1 81 ? -7.714 -1.789 5.093 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 11 ATOM 24235 H HD13 . ILE A 1 81 ? -9.492 -1.719 5.080 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 11 ATOM 24236 N N . VAL A 1 82 ? -4.847 2.570 5.326 1.00 0.00 ? ? ? ? ? 82 VAL A N 11 ATOM 24237 C CA . VAL A 1 82 ? -3.850 3.477 5.869 1.00 0.00 ? ? ? ? ? 82 VAL A CA 11 ATOM 24238 C C . VAL A 1 82 ? -4.475 4.861 6.057 1.00 0.00 ? ? ? ? ? 82 VAL A C 11 ATOM 24239 O O . VAL A 1 82 ? -4.562 5.641 5.110 1.00 0.00 ? ? ? ? ? 82 VAL A O 11 ATOM 24240 C CB . VAL A 1 82 ? -2.614 3.497 4.967 1.00 0.00 ? ? ? ? ? 82 VAL A CB 11 ATOM 24241 C CG1 . VAL A 1 82 ? -1.711 4.686 5.301 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 11 ATOM 24242 C CG2 . VAL A 1 82 ? -1.843 2.179 5.065 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 11 ATOM 24243 H H . VAL A 1 82 ? -5.442 2.966 4.627 1.00 0.00 ? ? ? ? ? 82 VAL A H 11 ATOM 24244 H HA . VAL A 1 82 ? -3.551 3.092 6.844 1.00 0.00 ? ? ? ? ? 82 VAL A HA 11 ATOM 24245 H HB . VAL A 1 82 ? -2.953 3.612 3.938 1.00 0.00 ? ? ? ? ? 82 VAL A HB 11 ATOM 24246 H HG11 . VAL A 1 82 ? -1.217 4.510 6.256 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 11 ATOM 24247 H HG12 . VAL A 1 82 ? -0.961 4.803 4.519 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 11 ATOM 24248 H HG13 . VAL A 1 82 ? -2.313 5.593 5.365 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 11 ATOM 24249 H HG21 . VAL A 1 82 ? -2.494 1.355 4.773 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 11 ATOM 24250 H HG22 . VAL A 1 82 ? -0.980 2.213 4.401 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 11 ATOM 24251 H HG23 . VAL A 1 82 ? -1.507 2.030 6.091 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 11 ATOM 24252 N N . SER A 1 83 ? -4.893 5.125 7.287 1.00 0.00 ? ? ? ? ? 83 SER A N 11 ATOM 24253 C CA . SER A 1 83 ? -5.507 6.401 7.611 1.00 0.00 ? ? ? ? ? 83 SER A CA 11 ATOM 24254 C C . SER A 1 83 ? -4.656 7.144 8.643 1.00 0.00 ? ? ? ? ? 83 SER A C 11 ATOM 24255 O O . SER A 1 83 ? -4.311 6.588 9.684 1.00 0.00 ? ? ? ? ? 83 SER A O 11 ATOM 24256 C CB . SER A 1 83 ? -6.931 6.209 8.137 1.00 0.00 ? ? ? ? ? 83 SER A CB 11 ATOM 24257 O OG . SER A 1 83 ? -7.217 7.075 9.232 1.00 0.00 ? ? ? ? ? 83 SER A OG 11 ATOM 24258 H H . SER A 1 83 ? -4.818 4.485 8.052 1.00 0.00 ? ? ? ? ? 83 SER A H 11 ATOM 24259 H HA . SER A 1 83 ? -5.538 6.953 6.672 1.00 0.00 ? ? ? ? ? 83 SER A HA 11 ATOM 24260 H HB2 . SER A 1 83 ? -7.643 6.395 7.332 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 11 ATOM 24261 H HB3 . SER A 1 83 ? -7.066 5.174 8.448 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 11 ATOM 24262 H HG . SER A 1 83 ? -7.266 8.022 8.915 1.00 0.00 ? ? ? ? ? 83 SER A HG 11 ATOM 24263 N N . PRO A 1 84 ? -4.333 8.422 8.308 1.00 0.00 ? ? ? ? ? 84 PRO A N 11 ATOM 24264 C CA . PRO A 1 84 ? -3.529 9.247 9.194 1.00 0.00 ? ? ? ? ? 84 PRO A CA 11 ATOM 24265 C C . PRO A 1 84 ? -4.351 9.731 10.390 1.00 0.00 ? ? ? ? ? 84 PRO A C 11 ATOM 24266 O O . PRO A 1 84 ? -5.574 9.597 10.402 1.00 0.00 ? ? ? ? ? 84 PRO A O 11 ATOM 24267 C CB . PRO A 1 84 ? -3.024 10.384 8.321 1.00 0.00 ? ? ? ? ? 84 PRO A CB 11 ATOM 24268 C CG . PRO A 1 84 ? -3.935 10.412 7.104 1.00 0.00 ? ? ? ? ? 84 PRO A CG 11 ATOM 24269 C CD . PRO A 1 84 ? -4.724 9.113 7.083 1.00 0.00 ? ? ? ? ? 84 PRO A CD 11 ATOM 24270 H HA . PRO A 1 84 ? -2.776 8.712 9.578 1.00 0.00 ? ? ? ? ? 84 PRO A HA 11 ATOM 24271 H HB2 . PRO A 1 84 ? -3.059 11.333 8.857 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 11 ATOM 24272 H HB3 . PRO A 1 84 ? -1.987 10.221 8.029 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 11 ATOM 24273 H HG2 . PRO A 1 84 ? -4.608 11.268 7.151 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 11 ATOM 24274 H HG3 . PRO A 1 84 ? -3.349 10.517 6.191 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 11 ATOM 24275 H HD2 . PRO A 1 84 ? -5.797 9.302 7.060 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 11 ATOM 24276 H HD3 . PRO A 1 84 ? -4.486 8.520 6.201 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 11 ATOM 24277 N N . HIS A 1 85 ? -3.647 10.282 11.367 1.00 0.00 ? ? ? ? ? 85 HIS A N 11 ATOM 24278 C CA . HIS A 1 85 ? -4.297 10.787 12.565 1.00 0.00 ? ? ? ? ? 85 HIS A CA 11 ATOM 24279 C C . HIS A 1 85 ? -5.364 11.812 12.177 1.00 0.00 ? ? ? ? ? 85 HIS A C 11 ATOM 24280 O O . HIS A 1 85 ? -5.197 12.551 11.208 1.00 0.00 ? ? ? ? ? 85 HIS A O 11 ATOM 24281 C CB . HIS A 1 85 ? -3.266 11.347 13.547 1.00 0.00 ? ? ? ? ? 85 HIS A CB 11 ATOM 24282 C CG . HIS A 1 85 ? -2.928 10.412 14.684 1.00 0.00 ? ? ? ? ? 85 HIS A CG 11 ATOM 24283 N ND1 . HIS A 1 85 ? -3.856 9.557 15.251 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 11 ATOM 24284 C CD2 . HIS A 1 85 ? -1.756 10.207 15.351 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 11 ATOM 24285 C CE1 . HIS A 1 85 ? -3.259 8.873 16.216 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 11 ATOM 24286 N NE2 . HIS A 1 85 ? -1.958 9.277 16.277 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 11 ATOM 24287 H H . HIS A 1 85 ? -2.653 10.387 11.350 1.00 0.00 ? ? ? ? ? 85 HIS A H 11 ATOM 24288 H HA . HIS A 1 85 ? -4.780 9.934 13.041 1.00 0.00 ? ? ? ? ? 85 HIS A HA 11 ATOM 24289 H HB2 . HIS A 1 85 ? -2.352 11.585 13.002 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 11 ATOM 24290 H HB3 . HIS A 1 85 ? -3.643 12.283 13.960 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 11 ATOM 24291 H HD1 . HIS A 1 85 ? -4.815 9.470 14.979 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 11 ATOM 24292 H HD2 . HIS A 1 85 ? -0.814 10.719 15.156 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 11 ATOM 24293 H HE1 . HIS A 1 85 ? -3.726 8.119 16.850 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 11 ATOM 24294 N N . GLY A 1 86 ? -6.438 11.823 12.954 1.00 0.00 ? ? ? ? ? 86 GLY A N 11 ATOM 24295 C CA . GLY A 1 86 ? -7.533 12.745 12.704 1.00 0.00 ? ? ? ? ? 86 GLY A CA 11 ATOM 24296 C C . GLY A 1 86 ? -7.086 14.194 12.906 1.00 0.00 ? ? ? ? ? 86 GLY A C 11 ATOM 24297 O O . GLY A 1 86 ? -6.973 14.660 14.039 1.00 0.00 ? ? ? ? ? 86 GLY A O 11 ATOM 24298 H H . GLY A 1 86 ? -6.566 11.218 13.740 1.00 0.00 ? ? ? ? ? 86 GLY A H 11 ATOM 24299 H HA2 . GLY A 1 86 ? -7.899 12.612 11.686 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 11 ATOM 24300 H HA3 . GLY A 1 86 ? -8.363 12.519 13.373 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 11 ATOM 24301 N N . GLY A 1 87 ? -6.845 14.867 11.790 1.00 0.00 ? ? ? ? ? 87 GLY A N 11 ATOM 24302 C CA . GLY A 1 87 ? -6.414 16.254 11.831 1.00 0.00 ? ? ? ? ? 87 GLY A CA 11 ATOM 24303 C C . GLY A 1 87 ? -5.222 16.485 10.900 1.00 0.00 ? ? ? ? ? 87 GLY A C 11 ATOM 24304 O O . GLY A 1 87 ? -5.373 17.066 9.826 1.00 0.00 ? ? ? ? ? 87 GLY A O 11 ATOM 24305 H H . GLY A 1 87 ? -6.940 14.481 10.873 1.00 0.00 ? ? ? ? ? 87 GLY A H 11 ATOM 24306 H HA2 . GLY A 1 87 ? -7.239 16.904 11.540 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 11 ATOM 24307 H HA3 . GLY A 1 87 ? -6.140 16.523 12.851 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 11 ATOM 24308 N N . LEU A 1 88 ? -4.065 16.018 11.345 1.00 0.00 ? ? ? ? ? 88 LEU A N 11 ATOM 24309 C CA . LEU A 1 88 ? -2.848 16.167 10.564 1.00 0.00 ? ? ? ? ? 88 LEU A CA 11 ATOM 24310 C C . LEU A 1 88 ? -3.114 15.724 9.124 1.00 0.00 ? ? ? ? ? 88 LEU A C 11 ATOM 24311 O O . LEU A 1 88 ? -4.198 15.235 8.812 1.00 0.00 ? ? ? ? ? 88 LEU A O 11 ATOM 24312 C CB . LEU A 1 88 ? -1.689 15.424 11.232 1.00 0.00 ? ? ? ? ? 88 LEU A CB 11 ATOM 24313 C CG . LEU A 1 88 ? -1.958 13.968 11.617 1.00 0.00 ? ? ? ? ? 88 LEU A CG 11 ATOM 24314 C CD1 . LEU A 1 88 ? -2.092 13.088 10.372 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 11 ATOM 24315 C CD2 . LEU A 1 88 ? -0.885 13.446 12.575 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 11 ATOM 24316 H H . LEU A 1 88 ? -3.951 15.547 12.219 1.00 0.00 ? ? ? ? ? 88 LEU A H 11 ATOM 24317 H HA . LEU A 1 88 ? -2.591 17.226 10.558 1.00 0.00 ? ? ? ? ? 88 LEU A HA 11 ATOM 24318 H HB2 . LEU A 1 88 ? -0.832 15.449 10.559 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 11 ATOM 24319 H HB3 . LEU A 1 88 ? -1.404 15.970 12.132 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 11 ATOM 24320 H HG . LEU A 1 88 ? -2.910 13.925 12.146 1.00 0.00 ? ? ? ? ? 88 LEU A HG 11 ATOM 24321 H HD11 . LEU A 1 88 ? -1.372 12.272 10.425 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 11 ATOM 24322 H HD12 . LEU A 1 88 ? -3.102 12.679 10.323 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 11 ATOM 24323 H HD13 . LEU A 1 88 ? -1.899 13.687 9.482 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 11 ATOM 24324 H HD21 . LEU A 1 88 ? -0.462 12.523 12.178 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 11 ATOM 24325 H HD22 . LEU A 1 88 ? -0.097 14.192 12.678 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 11 ATOM 24326 H HD23 . LEU A 1 88 ? -1.332 13.252 13.549 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 11 ATOM 24327 N N . THR A 1 89 ? -2.105 15.912 8.286 1.00 0.00 ? ? ? ? ? 89 THR A N 11 ATOM 24328 C CA . THR A 1 89 ? -2.216 15.538 6.886 1.00 0.00 ? ? ? ? ? 89 THR A CA 11 ATOM 24329 C C . THR A 1 89 ? -1.390 14.281 6.603 1.00 0.00 ? ? ? ? ? 89 THR A C 11 ATOM 24330 O O . THR A 1 89 ? -0.917 13.623 7.528 1.00 0.00 ? ? ? ? ? 89 THR A O 11 ATOM 24331 C CB . THR A 1 89 ? -1.800 16.743 6.040 1.00 0.00 ? ? ? ? ? 89 THR A CB 11 ATOM 24332 O OG1 . THR A 1 89 ? -0.403 16.877 6.290 1.00 0.00 ? ? ? ? ? 89 THR A OG1 11 ATOM 24333 C CG2 . THR A 1 89 ? -2.398 18.054 6.554 1.00 0.00 ? ? ? ? ? 89 THR A CG2 11 ATOM 24334 H H . THR A 1 89 ? -1.226 16.310 8.548 1.00 0.00 ? ? ? ? ? 89 THR A H 11 ATOM 24335 H HA . THR A 1 89 ? -3.257 15.289 6.678 1.00 0.00 ? ? ? ? ? 89 THR A HA 11 ATOM 24336 H HB . THR A 1 89 ? -2.049 16.586 4.991 1.00 0.00 ? ? ? ? ? 89 THR A HB 11 ATOM 24337 H HG1 . THR A 1 89 ? 0.029 17.389 5.549 1.00 0.00 ? ? ? ? ? 89 THR A HG1 11 ATOM 24338 H HG21 . THR A 1 89 ? -2.171 18.166 7.614 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 11 ATOM 24339 H HG22 . THR A 1 89 ? -1.971 18.890 6.001 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 11 ATOM 24340 H HG23 . THR A 1 89 ? -3.479 18.039 6.414 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 11 ATOM 24341 N N . VAL A 1 90 ? -1.241 13.987 5.319 1.00 0.00 ? ? ? ? ? 90 VAL A N 11 ATOM 24342 C CA . VAL A 1 90 ? -0.480 12.822 4.902 1.00 0.00 ? ? ? ? ? 90 VAL A CA 11 ATOM 24343 C C . VAL A 1 90 ? 0.943 13.250 4.542 1.00 0.00 ? ? ? ? ? 90 VAL A C 11 ATOM 24344 O O . VAL A 1 90 ? 1.733 12.443 4.053 1.00 0.00 ? ? ? ? ? 90 VAL A O 11 ATOM 24345 C CB . VAL A 1 90 ? -1.200 12.111 3.754 1.00 0.00 ? ? ? ? ? 90 VAL A CB 11 ATOM 24346 C CG1 . VAL A 1 90 ? -2.718 12.178 3.932 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 11 ATOM 24347 C CG2 . VAL A 1 90 ? -0.780 12.690 2.402 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 11 ATOM 24348 H H . VAL A 1 90 ? -1.629 14.528 4.573 1.00 0.00 ? ? ? ? ? 90 VAL A H 11 ATOM 24349 H HA . VAL A 1 90 ? -0.437 12.136 5.749 1.00 0.00 ? ? ? ? ? 90 VAL A HA 11 ATOM 24350 H HB . VAL A 1 90 ? -0.906 11.061 3.774 1.00 0.00 ? ? ? ? ? 90 VAL A HB 11 ATOM 24351 H HG11 . VAL A 1 90 ? -2.952 12.383 4.977 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 11 ATOM 24352 H HG12 . VAL A 1 90 ? -3.122 12.974 3.306 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 11 ATOM 24353 H HG13 . VAL A 1 90 ? -3.161 11.226 3.640 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 11 ATOM 24354 H HG21 . VAL A 1 90 ? -0.326 13.670 2.552 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 11 ATOM 24355 H HG22 . VAL A 1 90 ? -0.058 12.024 1.929 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 11 ATOM 24356 H HG23 . VAL A 1 90 ? -1.656 12.790 1.761 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 11 ATOM 24357 N N . SER A 1 91 ? 1.228 14.518 4.797 1.00 0.00 ? ? ? ? ? 91 SER A N 11 ATOM 24358 C CA . SER A 1 91 ? 2.543 15.063 4.506 1.00 0.00 ? ? ? ? ? 91 SER A CA 11 ATOM 24359 C C . SER A 1 91 ? 3.003 14.609 3.119 1.00 0.00 ? ? ? ? ? 91 SER A C 11 ATOM 24360 O O . SER A 1 91 ? 2.197 14.137 2.318 1.00 0.00 ? ? ? ? ? 91 SER A O 11 ATOM 24361 C CB . SER A 1 91 ? 3.562 14.641 5.567 1.00 0.00 ? ? ? ? ? 91 SER A CB 11 ATOM 24362 O OG . SER A 1 91 ? 3.067 14.834 6.889 1.00 0.00 ? ? ? ? ? 91 SER A OG 11 ATOM 24363 H H . SER A 1 91 ? 0.580 15.168 5.195 1.00 0.00 ? ? ? ? ? 91 SER A H 11 ATOM 24364 H HA . SER A 1 91 ? 2.420 16.146 4.533 1.00 0.00 ? ? ? ? ? 91 SER A HA 11 ATOM 24365 H HB2 . SER A 1 91 ? 3.818 13.591 5.426 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 11 ATOM 24366 H HB3 . SER A 1 91 ? 4.480 15.214 5.436 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 11 ATOM 24367 H HG . SER A 1 91 ? 2.220 14.317 7.017 1.00 0.00 ? ? ? ? ? 91 SER A HG 11 ATOM 24368 N N . ALA A 1 92 ? 4.296 14.768 2.878 1.00 0.00 ? ? ? ? ? 92 ALA A N 11 ATOM 24369 C CA . ALA A 1 92 ? 4.872 14.380 1.601 1.00 0.00 ? ? ? ? ? 92 ALA A CA 11 ATOM 24370 C C . ALA A 1 92 ? 6.077 13.471 1.846 1.00 0.00 ? ? ? ? ? 92 ALA A C 11 ATOM 24371 O O . ALA A 1 92 ? 6.228 12.443 1.186 1.00 0.00 ? ? ? ? ? 92 ALA A O 11 ATOM 24372 C CB . ALA A 1 92 ? 5.239 15.634 0.805 1.00 0.00 ? ? ? ? ? 92 ALA A CB 11 ATOM 24373 H H . ALA A 1 92 ? 4.944 15.153 3.534 1.00 0.00 ? ? ? ? ? 92 ALA A H 11 ATOM 24374 H HA . ALA A 1 92 ? 4.113 13.824 1.050 1.00 0.00 ? ? ? ? ? 92 ALA A HA 11 ATOM 24375 H HB1 . ALA A 1 92 ? 4.811 15.568 -0.195 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 11 ATOM 24376 H HB2 . ALA A 1 92 ? 4.845 16.515 1.312 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 11 ATOM 24377 H HB3 . ALA A 1 92 ? 6.324 15.712 0.731 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 11 ATOM 24378 N N . GLN A 1 93 ? 6.905 13.881 2.796 1.00 0.00 ? ? ? ? ? 93 GLN A N 11 ATOM 24379 C CA . GLN A 1 93 ? 8.092 13.116 3.136 1.00 0.00 ? ? ? ? ? 93 GLN A CA 11 ATOM 24380 C C . GLN A 1 93 ? 7.699 11.774 3.757 1.00 0.00 ? ? ? ? ? 93 GLN A C 11 ATOM 24381 O O . GLN A 1 93 ? 8.529 10.874 3.876 1.00 0.00 ? ? ? ? ? 93 GLN A O 11 ATOM 24382 C CB . GLN A 1 93 ? 9.005 13.908 4.073 1.00 0.00 ? ? ? ? ? 93 GLN A CB 11 ATOM 24383 C CG . GLN A 1 93 ? 8.255 14.338 5.336 1.00 0.00 ? ? ? ? ? 93 GLN A CG 11 ATOM 24384 C CD . GLN A 1 93 ? 9.228 14.630 6.479 1.00 0.00 ? ? ? ? ? 93 GLN A CD 11 ATOM 24385 O OE1 . GLN A 1 93 ? 9.883 15.658 6.525 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 11 ATOM 24386 N NE2 . GLN A 1 93 ? 9.287 13.670 7.398 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 11 ATOM 24387 H H . GLN A 1 93 ? 6.774 14.718 3.328 1.00 0.00 ? ? ? ? ? 93 GLN A H 11 ATOM 24388 H HA . GLN A 1 93 ? 8.609 12.948 2.191 1.00 0.00 ? ? ? ? ? 93 GLN A HA 11 ATOM 24389 H HB2 . GLN A 1 93 ? 9.867 13.299 4.348 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 11 ATOM 24390 H HB3 . GLN A 1 93 ? 9.388 14.788 3.556 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 11 ATOM 24391 H HG2 . GLN A 1 93 ? 7.659 15.226 5.124 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 11 ATOM 24392 H HG3 . GLN A 1 93 ? 7.561 13.553 5.635 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 11 ATOM 24393 H HE21 . GLN A 1 93 ? 8.723 12.850 7.301 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 11 ATOM 24394 H HE22 . GLN A 1 93 ? 9.895 13.768 8.186 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 11 ATOM 24395 N N . ASP A 1 94 ? 6.433 11.683 4.138 1.00 0.00 ? ? ? ? ? 94 ASP A N 11 ATOM 24396 C CA . ASP A 1 94 ? 5.920 10.466 4.745 1.00 0.00 ? ? ? ? ? 94 ASP A CA 11 ATOM 24397 C C . ASP A 1 94 ? 5.981 9.328 3.724 1.00 0.00 ? ? ? ? ? 94 ASP A C 11 ATOM 24398 O O . ASP A 1 94 ? 5.138 9.243 2.833 1.00 0.00 ? ? ? ? ? 94 ASP A O 11 ATOM 24399 C CB . ASP A 1 94 ? 4.462 10.638 5.175 1.00 0.00 ? ? ? ? ? 94 ASP A CB 11 ATOM 24400 C CG . ASP A 1 94 ? 3.658 9.339 5.268 1.00 0.00 ? ? ? ? ? 94 ASP A CG 11 ATOM 24401 O OD1 . ASP A 1 94 ? 2.538 9.324 4.712 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 11 ATOM 24402 O OD2 . ASP A 1 94 ? 4.181 8.391 5.892 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 11 ATOM 24403 H H . ASP A 1 94 ? 5.764 12.419 4.038 1.00 0.00 ? ? ? ? ? 94 ASP A H 11 ATOM 24404 H HA . ASP A 1 94 ? 6.559 10.286 5.609 1.00 0.00 ? ? ? ? ? 94 ASP A HA 11 ATOM 24405 H HB2 . ASP A 1 94 ? 4.441 11.131 6.147 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 11 ATOM 24406 H HB3 . ASP A 1 94 ? 3.967 11.305 4.469 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 11 ATOM 24407 N N . ARG A 1 95 ? 6.987 8.481 3.889 1.00 0.00 ? ? ? ? ? 95 ARG A N 11 ATOM 24408 C CA . ARG A 1 95 ? 7.168 7.352 2.993 1.00 0.00 ? ? ? ? ? 95 ARG A CA 11 ATOM 24409 C C . ARG A 1 95 ? 6.611 6.076 3.628 1.00 0.00 ? ? ? ? ? 95 ARG A C 11 ATOM 24410 O O . ARG A 1 95 ? 6.722 5.880 4.837 1.00 0.00 ? ? ? ? ? 95 ARG A O 11 ATOM 24411 C CB . ARG A 1 95 ? 8.648 7.143 2.662 1.00 0.00 ? ? ? ? ? 95 ARG A CB 11 ATOM 24412 C CG . ARG A 1 95 ? 8.814 6.442 1.313 1.00 0.00 ? ? ? ? ? 95 ARG A CG 11 ATOM 24413 C CD . ARG A 1 95 ? 9.173 7.446 0.214 1.00 0.00 ? ? ? ? ? 95 ARG A CD 11 ATOM 24414 N NE . ARG A 1 95 ? 10.598 7.829 0.325 1.00 0.00 ? ? ? ? ? 95 ARG A NE 11 ATOM 24415 C CZ . ARG A 1 95 ? 11.620 7.021 0.013 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 11 ATOM 24416 N NH1 . ARG A 1 95 ? 11.381 5.779 -0.432 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 11 ATOM 24417 N NH2 . ARG A 1 95 ? 12.881 7.453 0.144 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 11 ATOM 24418 H H . ARG A 1 95 ? 7.668 8.557 4.617 1.00 0.00 ? ? ? ? ? 95 ARG A H 11 ATOM 24419 H HA . ARG A 1 95 ? 6.614 7.617 2.093 1.00 0.00 ? ? ? ? ? 95 ARG A HA 11 ATOM 24420 H HB2 . ARG A 1 95 ? 9.158 8.106 2.642 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 11 ATOM 24421 H HB3 . ARG A 1 95 ? 9.119 6.550 3.445 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 11 ATOM 24422 H HG2 . ARG A 1 95 ? 9.594 5.684 1.386 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 11 ATOM 24423 H HG3 . ARG A 1 95 ? 7.891 5.926 1.051 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 11 ATOM 24424 H HD2 . ARG A 1 95 ? 8.980 7.009 -0.766 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 11 ATOM 24425 H HD3 . ARG A 1 95 ? 8.542 8.330 0.298 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 11 ATOM 24426 H HE . ARG A 1 95 ? 10.812 8.749 0.654 1.00 0.00 ? ? ? ? ? 95 ARG A HE 11 ATOM 24427 H HH11 . ARG A 1 95 ? 10.440 5.456 -0.530 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 11 ATOM 24428 H HH12 . ARG A 1 95 ? 12.144 5.176 -0.665 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 11 ATOM 24429 H HH21 . ARG A 1 95 ? 13.060 8.380 0.476 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 11 ATOM 24430 H HH22 . ARG A 1 95 ? 13.644 6.850 -0.089 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 11 ATOM 24431 N N . PHE A 1 96 ? 6.022 5.241 2.783 1.00 0.00 ? ? ? ? ? 96 PHE A N 11 ATOM 24432 C CA . PHE A 1 96 ? 5.447 3.990 3.246 1.00 0.00 ? ? ? ? ? 96 PHE A CA 11 ATOM 24433 C C . PHE A 1 96 ? 6.252 2.794 2.734 1.00 0.00 ? ? ? ? ? 96 PHE A C 11 ATOM 24434 O O . PHE A 1 96 ? 6.889 2.873 1.685 1.00 0.00 ? ? ? ? ? 96 PHE A O 11 ATOM 24435 C CB . PHE A 1 96 ? 4.027 3.914 2.681 1.00 0.00 ? ? ? ? ? 96 PHE A CB 11 ATOM 24436 C CG . PHE A 1 96 ? 2.978 4.630 3.535 1.00 0.00 ? ? ? ? ? 96 PHE A CG 11 ATOM 24437 C CD1 . PHE A 1 96 ? 2.553 5.874 3.188 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 11 ATOM 24438 C CD2 . PHE A 1 96 ? 2.471 4.021 4.640 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 11 ATOM 24439 C CE1 . PHE A 1 96 ? 1.579 6.538 3.981 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 11 ATOM 24440 C CE2 . PHE A 1 96 ? 1.498 4.685 5.433 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 11 ATOM 24441 C CZ . PHE A 1 96 ? 1.072 5.929 5.086 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 11 ATOM 24442 H H . PHE A 1 96 ? 5.936 5.408 1.801 1.00 0.00 ? ? ? ? ? 96 PHE A H 11 ATOM 24443 H HA . PHE A 1 96 ? 5.475 4.005 4.336 1.00 0.00 ? ? ? ? ? 96 PHE A HA 11 ATOM 24444 H HB2 . PHE A 1 96 ? 4.022 4.346 1.680 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 11 ATOM 24445 H HB3 . PHE A 1 96 ? 3.744 2.867 2.577 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 11 ATOM 24446 H HD1 . PHE A 1 96 ? 2.959 6.362 2.302 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 11 ATOM 24447 H HD2 . PHE A 1 96 ? 2.812 3.024 4.918 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 11 ATOM 24448 H HE1 . PHE A 1 96 ? 1.238 7.535 3.703 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 11 ATOM 24449 H HE2 . PHE A 1 96 ? 1.091 4.197 6.319 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 11 ATOM 24450 H HZ . PHE A 1 96 ? 0.325 6.439 5.695 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 11 ATOM 24451 N N . LEU A 1 97 ? 6.196 1.713 3.499 1.00 0.00 ? ? ? ? ? 97 LEU A N 11 ATOM 24452 C CA . LEU A 1 97 ? 6.912 0.502 3.136 1.00 0.00 ? ? ? ? ? 97 LEU A CA 11 ATOM 24453 C C . LEU A 1 97 ? 5.997 -0.707 3.339 1.00 0.00 ? ? ? ? ? 97 LEU A C 11 ATOM 24454 O O . LEU A 1 97 ? 5.198 -0.735 4.275 1.00 0.00 ? ? ? ? ? 97 LEU A O 11 ATOM 24455 C CB . LEU A 1 97 ? 8.233 0.410 3.903 1.00 0.00 ? ? ? ? ? 97 LEU A CB 11 ATOM 24456 C CG . LEU A 1 97 ? 9.032 -0.881 3.709 1.00 0.00 ? ? ? ? ? 97 LEU A CG 11 ATOM 24457 C CD1 . LEU A 1 97 ? 8.318 -2.070 4.356 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 11 ATOM 24458 C CD2 . LEU A 1 97 ? 9.327 -1.125 2.228 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 11 ATOM 24459 H H . LEU A 1 97 ? 5.676 1.657 4.351 1.00 0.00 ? ? ? ? ? 97 LEU A H 11 ATOM 24460 H HA . LEU A 1 97 ? 7.159 0.574 2.076 1.00 0.00 ? ? ? ? ? 97 LEU A HA 11 ATOM 24461 H HB2 . LEU A 1 97 ? 8.861 1.250 3.609 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 11 ATOM 24462 H HB3 . LEU A 1 97 ? 8.021 0.527 4.966 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 11 ATOM 24463 H HG . LEU A 1 97 ? 9.991 -0.767 4.215 1.00 0.00 ? ? ? ? ? 97 LEU A HG 11 ATOM 24464 H HD11 . LEU A 1 97 ? 7.522 -1.706 5.005 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 11 ATOM 24465 H HD12 . LEU A 1 97 ? 7.893 -2.704 3.578 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 11 ATOM 24466 H HD13 . LEU A 1 97 ? 9.033 -2.646 4.944 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 11 ATOM 24467 H HD21 . LEU A 1 97 ? 8.701 -1.939 1.862 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 11 ATOM 24468 H HD22 . LEU A 1 97 ? 9.115 -0.219 1.661 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 11 ATOM 24469 H HD23 . LEU A 1 97 ? 10.377 -1.393 2.107 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 11 ATOM 24470 N N . ILE A 1 98 ? 6.143 -1.676 2.448 1.00 0.00 ? ? ? ? ? 98 ILE A N 11 ATOM 24471 C CA . ILE A 1 98 ? 5.339 -2.885 2.518 1.00 0.00 ? ? ? ? ? 98 ILE A CA 11 ATOM 24472 C C . ILE A 1 98 ? 6.230 -4.101 2.256 1.00 0.00 ? ? ? ? ? 98 ILE A C 11 ATOM 24473 O O . ILE A 1 98 ? 6.886 -4.182 1.219 1.00 0.00 ? ? ? ? ? 98 ILE A O 11 ATOM 24474 C CB . ILE A 1 98 ? 4.140 -2.786 1.573 1.00 0.00 ? ? ? ? ? 98 ILE A CB 11 ATOM 24475 C CG1 . ILE A 1 98 ? 3.181 -1.680 2.018 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 11 ATOM 24476 C CG2 . ILE A 1 98 ? 3.434 -4.137 1.440 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 11 ATOM 24477 C CD1 . ILE A 1 98 ? 2.722 -0.839 0.824 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 11 ATOM 24478 H H . ILE A 1 98 ? 6.794 -1.646 1.690 1.00 0.00 ? ? ? ? ? 98 ILE A H 11 ATOM 24479 H HA . ILE A 1 98 ? 4.945 -2.957 3.532 1.00 0.00 ? ? ? ? ? 98 ILE A HA 11 ATOM 24480 H HB . ILE A 1 98 ? 4.506 -2.516 0.583 1.00 0.00 ? ? ? ? ? 98 ILE A HB 11 ATOM 24481 H HG12 . ILE A 1 98 ? 2.314 -2.121 2.511 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 11 ATOM 24482 H HG13 . ILE A 1 98 ? 3.673 -1.040 2.750 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 11 ATOM 24483 H HG21 . ILE A 1 98 ? 2.862 -4.339 2.346 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 11 ATOM 24484 H HG22 . ILE A 1 98 ? 2.760 -4.112 0.584 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 11 ATOM 24485 H HG23 . ILE A 1 98 ? 4.176 -4.922 1.296 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 11 ATOM 24486 H HD11 . ILE A 1 98 ? 1.750 -1.194 0.482 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 11 ATOM 24487 H HD12 . ILE A 1 98 ? 2.642 0.205 1.125 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 11 ATOM 24488 H HD13 . ILE A 1 98 ? 3.447 -0.930 0.016 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 11 ATOM 24489 N N . MET A 1 99 ? 6.224 -5.016 3.214 1.00 0.00 ? ? ? ? ? 99 MET A N 11 ATOM 24490 C CA . MET A 1 99 ? 7.023 -6.224 3.100 1.00 0.00 ? ? ? ? ? 99 MET A CA 11 ATOM 24491 C C . MET A 1 99 ? 6.182 -7.391 2.579 1.00 0.00 ? ? ? ? ? 99 MET A C 11 ATOM 24492 O O . MET A 1 99 ? 4.958 -7.380 2.699 1.00 0.00 ? ? ? ? ? 99 MET A O 11 ATOM 24493 C CB . MET A 1 99 ? 7.603 -6.584 4.470 1.00 0.00 ? ? ? ? ? 99 MET A CB 11 ATOM 24494 C CG . MET A 1 99 ? 8.247 -5.363 5.131 1.00 0.00 ? ? ? ? ? 99 MET A CG 11 ATOM 24495 S SD . MET A 1 99 ? 7.870 -5.343 6.875 1.00 0.00 ? ? ? ? ? 99 MET A SD 11 ATOM 24496 C CE . MET A 1 99 ? 8.384 -6.993 7.322 1.00 0.00 ? ? ? ? ? 99 MET A CE 11 ATOM 24497 H H . MET A 1 99 ? 5.687 -4.942 4.055 1.00 0.00 ? ? ? ? ? 99 MET A H 11 ATOM 24498 H HA . MET A 1 99 ? 7.811 -5.987 2.386 1.00 0.00 ? ? ? ? ? 99 MET A HA 11 ATOM 24499 H HB2 . MET A 1 99 ? 6.813 -6.975 5.111 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 11 ATOM 24500 H HB3 . MET A 1 99 ? 8.344 -7.375 4.358 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 11 ATOM 24501 H HG2 . MET A 1 99 ? 9.327 -5.387 4.984 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 11 ATOM 24502 H HG3 . MET A 1 99 ? 7.882 -4.450 4.661 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 11 ATOM 24503 H HE1 . MET A 1 99 ? 9.020 -6.949 8.206 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 11 ATOM 24504 H HE2 . MET A 1 99 ? 7.505 -7.602 7.537 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 11 ATOM 24505 H HE3 . MET A 1 99 ? 8.939 -7.437 6.496 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 11 ATOM 24506 N N . ALA A 1 100 ? 6.872 -8.369 2.012 1.00 0.00 ? ? ? ? ? 100 ALA A N 11 ATOM 24507 C CA . ALA A 1 100 ? 6.204 -9.541 1.472 1.00 0.00 ? ? ? ? ? 100 ALA A CA 11 ATOM 24508 C C . ALA A 1 100 ? 7.225 -10.667 1.293 1.00 0.00 ? ? ? ? ? 100 ALA A C 11 ATOM 24509 O O . ALA A 1 100 ? 8.178 -10.530 0.528 1.00 0.00 ? ? ? ? ? 100 ALA A O 11 ATOM 24510 C CB . ALA A 1 100 ? 5.507 -9.172 0.161 1.00 0.00 ? ? ? ? ? 100 ALA A CB 11 ATOM 24511 H H . ALA A 1 100 ? 7.868 -8.370 1.918 1.00 0.00 ? ? ? ? ? 100 ALA A H 11 ATOM 24512 H HA . ALA A 1 100 ? 5.451 -9.856 2.194 1.00 0.00 ? ? ? ? ? 100 ALA A HA 11 ATOM 24513 H HB1 . ALA A 1 100 ? 6.067 -9.585 -0.678 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 11 ATOM 24514 H HB2 . ALA A 1 100 ? 4.496 -9.581 0.160 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 11 ATOM 24515 H HB3 . ALA A 1 100 ? 5.459 -8.087 0.067 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 11 ATOM 24516 N N . ALA A 1 101 ? 6.989 -11.755 2.011 1.00 0.00 ? ? ? ? ? 101 ALA A N 11 ATOM 24517 C CA . ALA A 1 101 ? 7.876 -12.904 1.941 1.00 0.00 ? ? ? ? ? 101 ALA A CA 11 ATOM 24518 C C . ALA A 1 101 ? 7.049 -14.167 1.693 1.00 0.00 ? ? ? ? ? 101 ALA A C 11 ATOM 24519 O O . ALA A 1 101 ? 6.005 -14.361 2.314 1.00 0.00 ? ? ? ? ? 101 ALA A O 11 ATOM 24520 C CB . ALA A 1 101 ? 8.702 -12.991 3.226 1.00 0.00 ? ? ? ? ? 101 ALA A CB 11 ATOM 24521 H H . ALA A 1 101 ? 6.212 -11.859 2.631 1.00 0.00 ? ? ? ? ? 101 ALA A H 11 ATOM 24522 H HA . ALA A 1 101 ? 8.551 -12.751 1.099 1.00 0.00 ? ? ? ? ? 101 ALA A HA 11 ATOM 24523 H HB1 . ALA A 1 101 ? 8.401 -12.194 3.906 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 11 ATOM 24524 H HB2 . ALA A 1 101 ? 8.533 -13.957 3.701 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 11 ATOM 24525 H HB3 . ALA A 1 101 ? 9.760 -12.884 2.986 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 11 ATOM 24526 N N . GLU A 1 102 ? 7.546 -14.993 0.784 1.00 0.00 ? ? ? ? ? 102 GLU A N 11 ATOM 24527 C CA . GLU A 1 102 ? 6.865 -16.232 0.447 1.00 0.00 ? ? ? ? ? 102 GLU A CA 11 ATOM 24528 C C . GLU A 1 102 ? 6.933 -17.211 1.620 1.00 0.00 ? ? ? ? ? 102 GLU A C 11 ATOM 24529 O O . GLU A 1 102 ? 8.014 -17.660 1.997 1.00 0.00 ? ? ? ? ? 102 GLU A O 11 ATOM 24530 C CB . GLU A 1 102 ? 7.455 -16.853 -0.821 1.00 0.00 ? ? ? ? ? 102 GLU A CB 11 ATOM 24531 C CG . GLU A 1 102 ? 6.350 -17.380 -1.738 1.00 0.00 ? ? ? ? ? 102 GLU A CG 11 ATOM 24532 C CD . GLU A 1 102 ? 6.843 -18.570 -2.564 1.00 0.00 ? ? ? ? ? 102 GLU A CD 11 ATOM 24533 O OE1 . GLU A 1 102 ? 7.392 -19.504 -1.941 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 11 ATOM 24534 O OE2 . GLU A 1 102 ? 6.661 -18.518 -3.800 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 11 ATOM 24535 H H . GLU A 1 102 ? 8.395 -14.827 0.284 1.00 0.00 ? ? ? ? ? 102 GLU A H 11 ATOM 24536 H HA . GLU A 1 102 ? 5.829 -15.951 0.258 1.00 0.00 ? ? ? ? ? 102 GLU A HA 11 ATOM 24537 H HB2 . GLU A 1 102 ? 8.050 -16.110 -1.352 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 11 ATOM 24538 H HB3 . GLU A 1 102 ? 8.128 -17.668 -0.552 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 11 ATOM 24539 H HG2 . GLU A 1 102 ? 5.488 -17.679 -1.141 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 11 ATOM 24540 H HG3 . GLU A 1 102 ? 6.015 -16.584 -2.404 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 11 ATOM 24541 N N . MET A 1 103 ? 5.764 -17.513 2.166 1.00 0.00 ? ? ? ? ? 103 MET A N 11 ATOM 24542 C CA . MET A 1 103 ? 5.676 -18.431 3.289 1.00 0.00 ? ? ? ? ? 103 MET A CA 11 ATOM 24543 C C . MET A 1 103 ? 5.476 -19.869 2.807 1.00 0.00 ? ? ? ? ? 103 MET A C 11 ATOM 24544 O O . MET A 1 103 ? 5.270 -20.106 1.618 1.00 0.00 ? ? ? ? ? 103 MET A O 11 ATOM 24545 C CB . MET A 1 103 ? 4.508 -18.026 4.189 1.00 0.00 ? ? ? ? ? 103 MET A CB 11 ATOM 24546 C CG . MET A 1 103 ? 5.011 -17.394 5.489 1.00 0.00 ? ? ? ? ? 103 MET A CG 11 ATOM 24547 S SD . MET A 1 103 ? 4.778 -18.526 6.849 1.00 0.00 ? ? ? ? ? 103 MET A SD 11 ATOM 24548 C CE . MET A 1 103 ? 3.418 -17.729 7.687 1.00 0.00 ? ? ? ? ? 103 MET A CE 11 ATOM 24549 H H . MET A 1 103 ? 4.889 -17.143 1.853 1.00 0.00 ? ? ? ? ? 103 MET A H 11 ATOM 24550 H HA . MET A 1 103 ? 6.629 -18.345 3.812 1.00 0.00 ? ? ? ? ? 103 MET A HA 11 ATOM 24551 H HB2 . MET A 1 103 ? 3.865 -17.321 3.662 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 11 ATOM 24552 H HB3 . MET A 1 103 ? 3.900 -18.902 4.418 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 11 ATOM 24553 H HG2 . MET A 1 103 ? 6.066 -17.138 5.394 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 11 ATOM 24554 H HG3 . MET A 1 103 ? 4.473 -16.465 5.682 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 11 ATOM 24555 H HE1 . MET A 1 103 ? 3.184 -18.276 8.600 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 11 ATOM 24556 H HE2 . MET A 1 103 ? 3.695 -16.705 7.937 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 11 ATOM 24557 H HE3 . MET A 1 103 ? 2.545 -17.721 7.035 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 11 ATOM 24558 N N . GLU A 1 104 ? 5.543 -20.792 3.756 1.00 0.00 ? ? ? ? ? 104 GLU A N 11 ATOM 24559 C CA . GLU A 1 104 ? 5.371 -22.200 3.443 1.00 0.00 ? ? ? ? ? 104 GLU A CA 11 ATOM 24560 C C . GLU A 1 104 ? 3.933 -22.474 2.999 1.00 0.00 ? ? ? ? ? 104 GLU A C 11 ATOM 24561 O O . GLU A 1 104 ? 3.307 -21.632 2.356 1.00 0.00 ? ? ? ? ? 104 GLU A O 11 ATOM 24562 C CB . GLU A 1 104 ? 5.752 -23.077 4.637 1.00 0.00 ? ? ? ? ? 104 GLU A CB 11 ATOM 24563 C CG . GLU A 1 104 ? 7.071 -22.614 5.260 1.00 0.00 ? ? ? ? ? 104 GLU A CG 11 ATOM 24564 C CD . GLU A 1 104 ? 8.076 -23.765 5.336 1.00 0.00 ? ? ? ? ? 104 GLU A CD 11 ATOM 24565 O OE1 . GLU A 1 104 ? 8.669 -24.070 4.279 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 11 ATOM 24566 O OE2 . GLU A 1 104 ? 8.228 -24.312 6.449 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 11 ATOM 24567 H H . GLU A 1 104 ? 5.711 -20.590 4.721 1.00 0.00 ? ? ? ? ? 104 GLU A H 11 ATOM 24568 H HA . GLU A 1 104 ? 6.057 -22.400 2.620 1.00 0.00 ? ? ? ? ? 104 GLU A HA 11 ATOM 24569 H HB2 . GLU A 1 104 ? 4.960 -23.043 5.386 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 11 ATOM 24570 H HB3 . GLU A 1 104 ? 5.842 -24.115 4.317 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 11 ATOM 24571 H HG2 . GLU A 1 104 ? 7.489 -21.799 4.669 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 11 ATOM 24572 H HG3 . GLU A 1 104 ? 6.886 -22.220 6.259 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 11 ATOM 24573 N N . GLN A 1 105 ? 3.450 -23.654 3.359 1.00 0.00 ? ? ? ? ? 105 GLN A N 11 ATOM 24574 C CA . GLN A 1 105 ? 2.097 -24.049 3.005 1.00 0.00 ? ? ? ? ? 105 GLN A CA 11 ATOM 24575 C C . GLN A 1 105 ? 1.195 -24.018 4.241 1.00 0.00 ? ? ? ? ? 105 GLN A C 11 ATOM 24576 O O . GLN A 1 105 ? 0.024 -23.652 4.150 1.00 0.00 ? ? ? ? ? 105 GLN A O 11 ATOM 24577 C CB . GLN A 1 105 ? 2.083 -25.432 2.351 1.00 0.00 ? ? ? ? ? 105 GLN A CB 11 ATOM 24578 C CG . GLN A 1 105 ? 3.007 -26.399 3.093 1.00 0.00 ? ? ? ? ? 105 GLN A CG 11 ATOM 24579 C CD . GLN A 1 105 ? 2.439 -27.820 3.079 1.00 0.00 ? ? ? ? ? 105 GLN A CD 11 ATOM 24580 O OE1 . GLN A 1 105 ? 2.518 -28.538 2.096 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 11 ATOM 24581 N NE2 . GLN A 1 105 ? 1.863 -28.183 4.222 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 11 ATOM 24582 H H . GLN A 1 105 ? 3.966 -24.333 3.882 1.00 0.00 ? ? ? ? ? 105 GLN A H 11 ATOM 24583 H HA . GLN A 1 105 ? 1.759 -23.308 2.281 1.00 0.00 ? ? ? ? ? 105 GLN A HA 11 ATOM 24584 H HB2 . GLN A 1 105 ? 1.067 -25.825 2.346 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 11 ATOM 24585 H HB3 . GLN A 1 105 ? 2.398 -25.349 1.310 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 11 ATOM 24586 H HG2 . GLN A 1 105 ? 3.994 -26.394 2.629 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 11 ATOM 24587 H HG3 . GLN A 1 105 ? 3.137 -26.066 4.123 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 11 ATOM 24588 H HE21 . GLN A 1 105 ? 1.832 -27.545 4.991 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 11 ATOM 24589 H HE22 . GLN A 1 105 ? 1.461 -29.095 4.311 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 11 ATOM 24590 N N . SER A 1 106 ? 1.775 -24.407 5.367 1.00 0.00 ? ? ? ? ? 106 SER A N 11 ATOM 24591 C CA . SER A 1 106 ? 1.038 -24.428 6.619 1.00 0.00 ? ? ? ? ? 106 SER A CA 11 ATOM 24592 C C . SER A 1 106 ? 1.363 -23.178 7.439 1.00 0.00 ? ? ? ? ? 106 SER A C 11 ATOM 24593 O O . SER A 1 106 ? 2.466 -23.049 7.969 1.00 0.00 ? ? ? ? ? 106 SER A O 11 ATOM 24594 C CB . SER A 1 106 ? 1.356 -25.689 7.424 1.00 0.00 ? ? ? ? ? 106 SER A CB 11 ATOM 24595 O OG . SER A 1 106 ? 0.286 -26.630 7.388 1.00 0.00 ? ? ? ? ? 106 SER A OG 11 ATOM 24596 H H . SER A 1 106 ? 2.727 -24.703 5.432 1.00 0.00 ? ? ? ? ? 106 SER A H 11 ATOM 24597 H HA . SER A 1 106 ? -0.015 -24.435 6.335 1.00 0.00 ? ? ? ? ? 106 SER A HA 11 ATOM 24598 H HB2 . SER A 1 106 ? 2.260 -26.153 7.029 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 11 ATOM 24599 H HB3 . SER A 1 106 ? 1.564 -25.416 8.459 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 11 ATOM 24600 H HG . SER A 1 106 ? -0.576 -26.160 7.202 1.00 0.00 ? ? ? ? ? 106 SER A HG 11 ATOM 24601 N N . SER A 1 107 ? 0.384 -22.290 7.519 1.00 0.00 ? ? ? ? ? 107 SER A N 11 ATOM 24602 C CA . SER A 1 107 ? 0.553 -21.055 8.266 1.00 0.00 ? ? ? ? ? 107 SER A CA 11 ATOM 24603 C C . SER A 1 107 ? -0.802 -20.568 8.785 1.00 0.00 ? ? ? ? ? 107 SER A C 11 ATOM 24604 O O . SER A 1 107 ? -1.838 -20.855 8.189 1.00 0.00 ? ? ? ? ? 107 SER A O 11 ATOM 24605 C CB . SER A 1 107 ? 1.210 -19.975 7.404 1.00 0.00 ? ? ? ? ? 107 SER A CB 11 ATOM 24606 O OG . SER A 1 107 ? 2.502 -20.369 6.949 1.00 0.00 ? ? ? ? ? 107 SER A OG 11 ATOM 24607 H H . SER A 1 107 ? -0.510 -22.402 7.085 1.00 0.00 ? ? ? ? ? 107 SER A H 11 ATOM 24608 H HA . SER A 1 107 ? 1.212 -21.307 9.096 1.00 0.00 ? ? ? ? ? 107 SER A HA 11 ATOM 24609 H HB2 . SER A 1 107 ? 0.574 -19.759 6.546 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 11 ATOM 24610 H HB3 . SER A 1 107 ? 1.294 -19.053 7.979 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 11 ATOM 24611 H HG . SER A 1 107 ? 2.634 -20.078 6.001 1.00 0.00 ? ? ? ? ? 107 SER A HG 11 ATOM 24612 N N . GLY A 1 108 ? -0.749 -19.838 9.890 1.00 0.00 ? ? ? ? ? 108 GLY A N 11 ATOM 24613 C CA . GLY A 1 108 ? -1.958 -19.309 10.496 1.00 0.00 ? ? ? ? ? 108 GLY A CA 11 ATOM 24614 C C . GLY A 1 108 ? -2.046 -17.793 10.309 1.00 0.00 ? ? ? ? ? 108 GLY A C 11 ATOM 24615 O O . GLY A 1 108 ? -3.038 -17.173 10.692 1.00 0.00 ? ? ? ? ? 108 GLY A O 11 ATOM 24616 H H . GLY A 1 108 ? 0.099 -19.609 10.368 1.00 0.00 ? ? ? ? ? 108 GLY A H 11 ATOM 24617 H HA2 . GLY A 1 108 ? -2.831 -19.785 10.049 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 11 ATOM 24618 H HA3 . GLY A 1 108 ? -1.973 -19.549 11.558 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 11 ATOM 24619 N N . THR A 1 109 ? -0.996 -17.239 9.721 1.00 0.00 ? ? ? ? ? 109 THR A N 11 ATOM 24620 C CA . THR A 1 109 ? -0.942 -15.807 9.479 1.00 0.00 ? ? ? ? ? 109 THR A CA 11 ATOM 24621 C C . THR A 1 109 ? -1.386 -15.039 10.726 1.00 0.00 ? ? ? ? ? 109 THR A C 11 ATOM 24622 O O . THR A 1 109 ? -2.008 -13.983 10.620 1.00 0.00 ? ? ? ? ? 109 THR A O 11 ATOM 24623 C CB . THR A 1 109 ? -1.792 -15.504 8.244 1.00 0.00 ? ? ? ? ? 109 THR A CB 11 ATOM 24624 O OG1 . THR A 1 109 ? -3.080 -16.017 8.574 1.00 0.00 ? ? ? ? ? 109 THR A OG1 11 ATOM 24625 C CG2 . THR A 1 109 ? -1.366 -16.324 7.024 1.00 0.00 ? ? ? ? ? 109 THR A CG2 11 ATOM 24626 H H . THR A 1 109 ? -0.194 -17.750 9.413 1.00 0.00 ? ? ? ? ? 109 THR A H 11 ATOM 24627 H HA . THR A 1 109 ? 0.094 -15.530 9.285 1.00 0.00 ? ? ? ? ? 109 THR A HA 11 ATOM 24628 H HB . THR A 1 109 ? -1.785 -14.438 8.018 1.00 0.00 ? ? ? ? ? 109 THR A HB 11 ATOM 24629 H HG1 . THR A 1 109 ? -3.740 -15.767 7.865 1.00 0.00 ? ? ? ? ? 109 THR A HG1 11 ATOM 24630 H HG21 . THR A 1 109 ? -1.753 -17.338 7.115 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 11 ATOM 24631 H HG22 . THR A 1 109 ? -1.763 -15.863 6.120 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 11 ATOM 24632 H HG23 . THR A 1 109 ? -0.277 -16.353 6.969 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 11 ATOM 24633 N N . GLY A 1 110 ? -1.049 -15.599 11.878 1.00 0.00 ? ? ? ? ? 110 GLY A N 11 ATOM 24634 C CA . GLY A 1 110 ? -1.406 -14.980 13.143 1.00 0.00 ? ? ? ? ? 110 GLY A CA 11 ATOM 24635 C C . GLY A 1 110 ? -0.376 -13.921 13.545 1.00 0.00 ? ? ? ? ? 110 GLY A C 11 ATOM 24636 O O . GLY A 1 110 ? 0.481 -13.549 12.745 1.00 0.00 ? ? ? ? ? 110 GLY A O 11 ATOM 24637 H H . GLY A 1 110 ? -0.544 -16.458 11.956 1.00 0.00 ? ? ? ? ? 110 GLY A H 11 ATOM 24638 H HA2 . GLY A 1 110 ? -2.391 -14.521 13.063 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 11 ATOM 24639 H HA3 . GLY A 1 110 ? -1.471 -15.742 13.920 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 11 ATOM 24640 N N . PRO A 1 111 ? -0.498 -13.454 14.816 1.00 0.00 ? ? ? ? ? 111 PRO A N 11 ATOM 24641 C CA . PRO A 1 111 ? 0.412 -12.446 15.334 1.00 0.00 ? ? ? ? ? 111 PRO A CA 11 ATOM 24642 C C . PRO A 1 111 ? 1.780 -13.053 15.651 1.00 0.00 ? ? ? ? ? 111 PRO A C 11 ATOM 24643 O O . PRO A 1 111 ? 2.790 -12.351 15.649 1.00 0.00 ? ? ? ? ? 111 PRO A O 11 ATOM 24644 C CB . PRO A 1 111 ? -0.285 -11.879 16.560 1.00 0.00 ? ? ? ? ? 111 PRO A CB 11 ATOM 24645 C CG . PRO A 1 111 ? -1.338 -12.904 16.952 1.00 0.00 ? ? ? ? ? 111 PRO A CG 11 ATOM 24646 C CD . PRO A 1 111 ? -1.501 -13.872 15.792 1.00 0.00 ? ? ? ? ? 111 PRO A CD 11 ATOM 24647 H HA . PRO A 1 111 ? 0.578 -11.742 14.644 1.00 0.00 ? ? ? ? ? 111 PRO A HA 11 ATOM 24648 H HB2 . PRO A 1 111 ? 0.423 -11.717 17.372 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 11 ATOM 24649 H HB3 . PRO A 1 111 ? -0.743 -10.915 16.338 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 11 ATOM 24650 H HG2 . PRO A 1 111 ? -1.034 -13.437 17.854 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 11 ATOM 24651 H HG3 . PRO A 1 111 ? -2.284 -12.413 17.176 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 11 ATOM 24652 H HD2 . PRO A 1 111 ? -1.340 -14.902 16.109 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 11 ATOM 24653 H HD3 . PRO A 1 111 ? -2.506 -13.821 15.372 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 11 ATOM 24654 N N . ALA A 1 112 ? 1.768 -14.351 15.917 1.00 0.00 ? ? ? ? ? 112 ALA A N 11 ATOM 24655 C CA . ALA A 1 112 ? 2.996 -15.061 16.235 1.00 0.00 ? ? ? ? ? 112 ALA A CA 11 ATOM 24656 C C . ALA A 1 112 ? 3.590 -15.644 14.952 1.00 0.00 ? ? ? ? ? 112 ALA A C 11 ATOM 24657 O O . ALA A 1 112 ? 4.691 -15.273 14.548 1.00 0.00 ? ? ? ? ? 112 ALA A O 11 ATOM 24658 C CB . ALA A 1 112 ? 2.707 -16.135 17.285 1.00 0.00 ? ? ? ? ? 112 ALA A CB 11 ATOM 24659 H H . ALA A 1 112 ? 0.942 -14.915 15.917 1.00 0.00 ? ? ? ? ? 112 ALA A H 11 ATOM 24660 H HA . ALA A 1 112 ? 3.697 -14.339 16.655 1.00 0.00 ? ? ? ? ? 112 ALA A HA 11 ATOM 24661 H HB1 . ALA A 1 112 ? 3.645 -16.485 17.715 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 11 ATOM 24662 H HB2 . ALA A 1 112 ? 2.081 -15.715 18.072 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 11 ATOM 24663 H HB3 . ALA A 1 112 ? 2.188 -16.971 16.816 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 11 ATOM 24664 N N . GLU A 1 113 ? 2.835 -16.549 14.346 1.00 0.00 ? ? ? ? ? 113 GLU A N 11 ATOM 24665 C CA . GLU A 1 113 ? 3.273 -17.188 13.117 1.00 0.00 ? ? ? ? ? 113 GLU A CA 11 ATOM 24666 C C . GLU A 1 113 ? 4.122 -16.221 12.289 1.00 0.00 ? ? ? ? ? 113 GLU A C 11 ATOM 24667 O O . GLU A 1 113 ? 5.134 -16.616 11.711 1.00 0.00 ? ? ? ? ? 113 GLU A O 11 ATOM 24668 C CB . GLU A 1 113 ? 2.078 -17.698 12.308 1.00 0.00 ? ? ? ? ? 113 GLU A CB 11 ATOM 24669 C CG . GLU A 1 113 ? 1.554 -19.017 12.877 1.00 0.00 ? ? ? ? ? 113 GLU A CG 11 ATOM 24670 C CD . GLU A 1 113 ? 2.001 -20.202 12.018 1.00 0.00 ? ? ? ? ? 113 GLU A CD 11 ATOM 24671 O OE1 . GLU A 1 113 ? 2.417 -21.215 12.620 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 11 ATOM 24672 O OE2 . GLU A 1 113 ? 1.916 -20.067 10.778 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 11 ATOM 24673 H H . GLU A 1 113 ? 1.940 -16.845 14.681 1.00 0.00 ? ? ? ? ? 113 GLU A H 11 ATOM 24674 H HA . GLU A 1 113 ? 3.879 -18.037 13.432 1.00 0.00 ? ? ? ? ? 113 GLU A HA 11 ATOM 24675 H HB2 . GLU A 1 113 ? 1.283 -16.952 12.317 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 11 ATOM 24676 H HB3 . GLU A 1 113 ? 2.372 -17.838 11.268 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 11 ATOM 24677 H HG2 . GLU A 1 113 ? 1.915 -19.146 13.897 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 11 ATOM 24678 H HG3 . GLU A 1 113 ? 0.465 -18.989 12.926 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 11 ATOM 24679 N N . LEU A 1 114 ? 3.680 -14.972 12.259 1.00 0.00 ? ? ? ? ? 114 LEU A N 11 ATOM 24680 C CA . LEU A 1 114 ? 4.387 -13.946 11.513 1.00 0.00 ? ? ? ? ? 114 LEU A CA 11 ATOM 24681 C C . LEU A 1 114 ? 5.695 -13.608 12.231 1.00 0.00 ? ? ? ? ? 114 LEU A C 11 ATOM 24682 O O . LEU A 1 114 ? 6.777 -13.928 11.741 1.00 0.00 ? ? ? ? ? 114 LEU A O 11 ATOM 24683 C CB . LEU A 1 114 ? 3.483 -12.734 11.280 1.00 0.00 ? ? ? ? ? 114 LEU A CB 11 ATOM 24684 C CG . LEU A 1 114 ? 2.441 -12.878 10.169 1.00 0.00 ? ? ? ? ? 114 LEU A CG 11 ATOM 24685 C CD1 . LEU A 1 114 ? 3.107 -12.901 8.792 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 11 ATOM 24686 C CD2 . LEU A 1 114 ? 1.560 -14.107 10.400 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 11 ATOM 24687 H H . LEU A 1 114 ? 2.857 -14.659 12.732 1.00 0.00 ? ? ? ? ? 114 LEU A H 11 ATOM 24688 H HA . LEU A 1 114 ? 4.628 -14.361 10.534 1.00 0.00 ? ? ? ? ? 114 LEU A HA 11 ATOM 24689 H HB2 . LEU A 1 114 ? 2.964 -12.509 12.211 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 11 ATOM 24690 H HB3 . LEU A 1 114 ? 4.113 -11.874 11.051 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 11 ATOM 24691 H HG . LEU A 1 114 ? 1.789 -12.005 10.196 1.00 0.00 ? ? ? ? ? 114 LEU A HG 11 ATOM 24692 H HD11 . LEU A 1 114 ? 2.484 -13.463 8.096 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 11 ATOM 24693 H HD12 . LEU A 1 114 ? 3.227 -11.880 8.429 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 11 ATOM 24694 H HD13 . LEU A 1 114 ? 4.085 -13.376 8.869 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 11 ATOM 24695 H HD21 . LEU A 1 114 ? 1.678 -14.450 11.428 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 11 ATOM 24696 H HD22 . LEU A 1 114 ? 0.517 -13.845 10.221 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 11 ATOM 24697 H HD23 . LEU A 1 114 ? 1.858 -14.901 9.715 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 11 ATOM 24698 N N . SER A 1 115 ? 5.553 -12.966 13.381 1.00 0.00 ? ? ? ? ? 115 SER A N 11 ATOM 24699 C CA . SER A 1 115 ? 6.709 -12.582 14.172 1.00 0.00 ? ? ? ? ? 115 SER A CA 11 ATOM 24700 C C . SER A 1 115 ? 7.797 -13.652 14.063 1.00 0.00 ? ? ? ? ? 115 SER A C 11 ATOM 24701 O O . SER A 1 115 ? 8.986 -13.338 14.087 1.00 0.00 ? ? ? ? ? 115 SER A O 11 ATOM 24702 C CB . SER A 1 115 ? 6.327 -12.361 15.637 1.00 0.00 ? ? ? ? ? 115 SER A CB 11 ATOM 24703 O OG . SER A 1 115 ? 6.995 -11.235 16.200 1.00 0.00 ? ? ? ? ? 115 SER A OG 11 ATOM 24704 H H . SER A 1 115 ? 4.669 -12.709 13.773 1.00 0.00 ? ? ? ? ? 115 SER A H 11 ATOM 24705 H HA . SER A 1 115 ? 7.054 -11.641 13.742 1.00 0.00 ? ? ? ? ? 115 SER A HA 11 ATOM 24706 H HB2 . SER A 1 115 ? 5.249 -12.218 15.712 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 11 ATOM 24707 H HB3 . SER A 1 115 ? 6.571 -13.253 16.214 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 11 ATOM 24708 H HG . SER A 1 115 ? 6.358 -10.469 16.288 1.00 0.00 ? ? ? ? ? 115 SER A HG 11 ATOM 24709 N N . GLN A 1 116 ? 7.351 -14.894 13.945 1.00 0.00 ? ? ? ? ? 116 GLN A N 11 ATOM 24710 C CA . GLN A 1 116 ? 8.271 -16.012 13.832 1.00 0.00 ? ? ? ? ? 116 GLN A CA 11 ATOM 24711 C C . GLN A 1 116 ? 8.891 -16.051 12.433 1.00 0.00 ? ? ? ? ? 116 GLN A C 11 ATOM 24712 O O . GLN A 1 116 ? 10.110 -15.988 12.289 1.00 0.00 ? ? ? ? ? 116 GLN A O 11 ATOM 24713 C CB . GLN A 1 116 ? 7.572 -17.333 14.159 1.00 0.00 ? ? ? ? ? 116 GLN A CB 11 ATOM 24714 C CG . GLN A 1 116 ? 6.930 -17.285 15.547 1.00 0.00 ? ? ? ? ? 116 GLN A CG 11 ATOM 24715 C CD . GLN A 1 116 ? 7.621 -18.257 16.505 1.00 0.00 ? ? ? ? ? 116 GLN A CD 11 ATOM 24716 O OE1 . GLN A 1 116 ? 8.819 -18.481 16.446 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 11 ATOM 24717 N NE2 . GLN A 1 116 ? 6.802 -18.821 17.388 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 11 ATOM 24718 H H . GLN A 1 116 ? 6.382 -15.140 13.926 1.00 0.00 ? ? ? ? ? 116 GLN A H 11 ATOM 24719 H HA . GLN A 1 116 ? 9.047 -15.826 14.575 1.00 0.00 ? ? ? ? ? 116 GLN A HA 11 ATOM 24720 H HB2 . GLN A 1 116 ? 6.809 -17.540 13.408 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 11 ATOM 24721 H HB3 . GLN A 1 116 ? 8.292 -18.151 14.116 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 11 ATOM 24722 H HG2 . GLN A 1 116 ? 6.991 -16.272 15.945 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 11 ATOM 24723 H HG3 . GLN A 1 116 ? 5.871 -17.534 15.471 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 11 ATOM 24724 H HE21 . GLN A 1 116 ? 5.828 -18.593 17.382 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 11 ATOM 24725 H HE22 . GLN A 1 116 ? 7.159 -19.472 18.057 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 11 ATOM 24726 N N . PHE A 1 117 ? 8.021 -16.155 11.439 1.00 0.00 ? ? ? ? ? 117 PHE A N 11 ATOM 24727 C CA . PHE A 1 117 ? 8.467 -16.202 10.057 1.00 0.00 ? ? ? ? ? 117 PHE A CA 11 ATOM 24728 C C . PHE A 1 117 ? 9.336 -14.989 9.719 1.00 0.00 ? ? ? ? ? 117 PHE A C 11 ATOM 24729 O O . PHE A 1 117 ? 10.253 -15.086 8.905 1.00 0.00 ? ? ? ? ? 117 PHE A O 11 ATOM 24730 C CB . PHE A 1 117 ? 7.213 -16.176 9.181 1.00 0.00 ? ? ? ? ? 117 PHE A CB 11 ATOM 24731 C CG . PHE A 1 117 ? 7.503 -16.101 7.681 1.00 0.00 ? ? ? ? ? 117 PHE A CG 11 ATOM 24732 C CD1 . PHE A 1 117 ? 8.165 -17.117 7.064 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 11 ATOM 24733 C CD2 . PHE A 1 117 ? 7.101 -15.017 6.964 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 11 ATOM 24734 C CE1 . PHE A 1 117 ? 8.434 -17.046 5.671 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 11 ATOM 24735 C CE2 . PHE A 1 117 ? 7.370 -14.947 5.572 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 11 ATOM 24736 C CZ . PHE A 1 117 ? 8.031 -15.963 4.955 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 11 ATOM 24737 H H . PHE A 1 117 ? 7.030 -16.205 11.565 1.00 0.00 ? ? ? ? ? 117 PHE A H 11 ATOM 24738 H HA . PHE A 1 117 ? 9.055 -17.113 9.938 1.00 0.00 ? ? ? ? ? 117 PHE A HA 11 ATOM 24739 H HB2 . PHE A 1 117 ? 6.623 -17.071 9.382 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 11 ATOM 24740 H HB3 . PHE A 1 117 ? 6.601 -15.320 9.466 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 11 ATOM 24741 H HD1 . PHE A 1 117 ? 8.488 -17.985 7.638 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 11 ATOM 24742 H HD2 . PHE A 1 117 ? 6.571 -14.203 7.458 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 11 ATOM 24743 H HE1 . PHE A 1 117 ? 8.964 -17.860 5.177 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 11 ATOM 24744 H HE2 . PHE A 1 117 ? 7.047 -14.079 4.997 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 11 ATOM 24745 H HZ . PHE A 1 117 ? 8.238 -15.909 3.886 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 11 ATOM 24746 N N . TRP A 1 118 ? 9.017 -13.876 10.362 1.00 0.00 ? ? ? ? ? 118 TRP A N 11 ATOM 24747 C CA . TRP A 1 118 ? 9.758 -12.645 10.140 1.00 0.00 ? ? ? ? ? 118 TRP A CA 11 ATOM 24748 C C . TRP A 1 118 ? 11.106 -12.770 10.852 1.00 0.00 ? ? ? ? ? 118 TRP A C 11 ATOM 24749 O O . TRP A 1 118 ? 12.029 -12.003 10.579 1.00 0.00 ? ? ? ? ? 118 TRP A O 11 ATOM 24750 C CB . TRP A 1 118 ? 8.950 -11.429 10.597 1.00 0.00 ? ? ? ? ? 118 TRP A CB 11 ATOM 24751 C CG . TRP A 1 118 ? 7.813 -11.044 9.648 1.00 0.00 ? ? ? ? ? 118 TRP A CG 11 ATOM 24752 C CD1 . TRP A 1 118 ? 6.493 -11.116 9.870 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 11 ATOM 24753 C CD2 . TRP A 1 118 ? 7.949 -10.522 8.310 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 11 ATOM 24754 N NE1 . TRP A 1 118 ? 5.772 -10.679 8.778 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 11 ATOM 24755 C CE2 . TRP A 1 118 ? 6.686 -10.307 7.799 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 11 ATOM 24756 C CE3 . TRP A 1 118 ? 9.103 -10.241 7.556 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 11 ATOM 24757 C CZ2 . TRP A 1 118 ? 6.455 -9.801 6.514 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 11 ATOM 24758 C CZ3 . TRP A 1 118 ? 8.855 -9.736 6.274 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 11 ATOM 24759 C CH2 . TRP A 1 118 ? 7.589 -9.514 5.745 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 11 ATOM 24760 H H . TRP A 1 118 ? 8.270 -13.806 11.023 1.00 0.00 ? ? ? ? ? 118 TRP A H 11 ATOM 24761 H HA . TRP A 1 118 ? 9.912 -12.538 9.066 1.00 0.00 ? ? ? ? ? 118 TRP A HA 11 ATOM 24762 H HB2 . TRP A 1 118 ? 8.533 -11.633 11.584 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 11 ATOM 24763 H HB3 . TRP A 1 118 ? 9.623 -10.578 10.705 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 11 ATOM 24764 H HD1 . TRP A 1 118 ? 6.046 -11.473 10.798 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 11 ATOM 24765 H HE1 . TRP A 1 118 ? 4.686 -10.635 8.697 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 11 ATOM 24766 H HE3 . TRP A 1 118 ? 10.111 -10.402 7.938 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 11 ATOM 24767 H HZ2 . TRP A 1 118 ? 5.446 -9.640 6.133 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 11 ATOM 24768 H HZ3 . TRP A 1 118 ? 9.715 -9.501 5.647 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 11 ATOM 24769 H HH2 . TRP A 1 118 ? 7.480 -9.117 4.735 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 11 ATOM 24770 N N . LYS A 1 119 ? 11.177 -13.740 11.751 1.00 0.00 ? ? ? ? ? 119 LYS A N 11 ATOM 24771 C CA . LYS A 1 119 ? 12.397 -13.975 12.504 1.00 0.00 ? ? ? ? ? 119 LYS A CA 11 ATOM 24772 C C . LYS A 1 119 ? 13.270 -14.983 11.753 1.00 0.00 ? ? ? ? ? 119 LYS A C 11 ATOM 24773 O O . LYS A 1 119 ? 14.482 -15.033 11.956 1.00 0.00 ? ? ? ? ? 119 LYS A O 11 ATOM 24774 C CB . LYS A 1 119 ? 12.070 -14.394 13.938 1.00 0.00 ? ? ? ? ? 119 LYS A CB 11 ATOM 24775 C CG . LYS A 1 119 ? 12.992 -15.522 14.404 1.00 0.00 ? ? ? ? ? 119 LYS A CG 11 ATOM 24776 C CD . LYS A 1 119 ? 12.515 -16.875 13.872 1.00 0.00 ? ? ? ? ? 119 LYS A CD 11 ATOM 24777 C CE . LYS A 1 119 ? 12.932 -18.010 14.809 1.00 0.00 ? ? ? ? ? 119 LYS A CE 11 ATOM 24778 N NZ . LYS A 1 119 ? 12.983 -19.295 14.076 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 11 ATOM 24779 H H . LYS A 1 119 ? 10.422 -14.359 11.966 1.00 0.00 ? ? ? ? ? 119 LYS A H 11 ATOM 24780 H HA . LYS A 1 119 ? 12.934 -13.028 12.559 1.00 0.00 ? ? ? ? ? 119 LYS A HA 11 ATOM 24781 H HB2 . LYS A 1 119 ? 12.172 -13.537 14.604 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 11 ATOM 24782 H HB3 . LYS A 1 119 ? 11.031 -14.720 13.997 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 11 ATOM 24783 H HG2 . LYS A 1 119 ? 14.009 -15.330 14.062 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 11 ATOM 24784 H HG3 . LYS A 1 119 ? 13.021 -15.546 15.494 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 11 ATOM 24785 H HD2 . LYS A 1 119 ? 11.430 -16.866 13.766 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 11 ATOM 24786 H HD3 . LYS A 1 119 ? 12.931 -17.047 12.880 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 11 ATOM 24787 H HE2 . LYS A 1 119 ? 13.908 -17.793 15.242 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 11 ATOM 24788 H HE3 . LYS A 1 119 ? 12.225 -18.085 15.636 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 11 ATOM 24789 H HZ1 . LYS A 1 119 ? 13.908 -19.672 14.129 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 11 ATOM 24790 H HZ2 . LYS A 1 119 ? 12.337 -19.939 14.485 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 11 ATOM 24791 H HZ3 . LYS A 1 119 ? 12.741 -19.142 13.118 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 11 ATOM 24792 N N . GLU A 1 120 ? 12.618 -15.761 10.901 1.00 0.00 ? ? ? ? ? 120 GLU A N 11 ATOM 24793 C CA . GLU A 1 120 ? 13.320 -16.765 10.119 1.00 0.00 ? ? ? ? ? 120 GLU A CA 11 ATOM 24794 C C . GLU A 1 120 ? 13.609 -16.236 8.713 1.00 0.00 ? ? ? ? ? 120 GLU A C 11 ATOM 24795 O O . GLU A 1 120 ? 14.717 -16.392 8.202 1.00 0.00 ? ? ? ? ? 120 GLU A O 11 ATOM 24796 C CB . GLU A 1 120 ? 12.522 -18.069 10.060 1.00 0.00 ? ? ? ? ? 120 GLU A CB 11 ATOM 24797 C CG . GLU A 1 120 ? 11.836 -18.232 8.702 1.00 0.00 ? ? ? ? ? 120 GLU A CG 11 ATOM 24798 C CD . GLU A 1 120 ? 11.017 -19.524 8.652 1.00 0.00 ? ? ? ? ? 120 GLU A CD 11 ATOM 24799 O OE1 . GLU A 1 120 ? 9.794 -19.430 8.893 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 11 ATOM 24800 O OE2 . GLU A 1 120 ? 11.633 -20.575 8.375 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 11 ATOM 24801 H H . GLU A 1 120 ? 11.632 -15.714 10.741 1.00 0.00 ? ? ? ? ? 120 GLU A H 11 ATOM 24802 H HA . GLU A 1 120 ? 14.256 -16.943 10.647 1.00 0.00 ? ? ? ? ? 120 GLU A HA 11 ATOM 24803 H HB2 . GLU A 1 120 ? 13.187 -18.915 10.238 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 11 ATOM 24804 H HB3 . GLU A 1 120 ? 11.774 -18.079 10.853 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 11 ATOM 24805 H HG2 . GLU A 1 120 ? 11.185 -17.377 8.515 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 11 ATOM 24806 H HG3 . GLU A 1 120 ? 12.585 -18.241 7.910 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 11 ATOM 24807 N N . VAL A 1 121 ? 12.593 -15.619 8.126 1.00 0.00 ? ? ? ? ? 121 VAL A N 11 ATOM 24808 C CA . VAL A 1 121 ? 12.725 -15.066 6.789 1.00 0.00 ? ? ? ? ? 121 VAL A CA 11 ATOM 24809 C C . VAL A 1 121 ? 13.605 -13.816 6.844 1.00 0.00 ? ? ? ? ? 121 VAL A C 11 ATOM 24810 O O . VAL A 1 121 ? 13.281 -12.853 7.537 1.00 0.00 ? ? ? ? ? 121 VAL A O 11 ATOM 24811 C CB . VAL A 1 121 ? 11.341 -14.797 6.195 1.00 0.00 ? ? ? ? ? 121 VAL A CB 11 ATOM 24812 C CG1 . VAL A 1 121 ? 10.683 -13.588 6.863 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 11 ATOM 24813 C CG2 . VAL A 1 121 ? 11.422 -14.609 4.679 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 11 ATOM 24814 H H . VAL A 1 121 ? 11.695 -15.496 8.548 1.00 0.00 ? ? ? ? ? 121 VAL A H 11 ATOM 24815 H HA . VAL A 1 121 ? 13.218 -15.816 6.170 1.00 0.00 ? ? ? ? ? 121 VAL A HA 11 ATOM 24816 H HB . VAL A 1 121 ? 10.717 -15.669 6.392 1.00 0.00 ? ? ? ? ? 121 VAL A HB 11 ATOM 24817 H HG11 . VAL A 1 121 ? 11.174 -13.388 7.816 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 11 ATOM 24818 H HG12 . VAL A 1 121 ? 10.781 -12.717 6.215 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 11 ATOM 24819 H HG13 . VAL A 1 121 ? 9.628 -13.797 7.035 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 11 ATOM 24820 H HG21 . VAL A 1 121 ? 12.417 -14.887 4.331 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 11 ATOM 24821 H HG22 . VAL A 1 121 ? 10.678 -15.242 4.194 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 11 ATOM 24822 H HG23 . VAL A 1 121 ? 11.228 -13.566 4.431 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 11 ATOM 24823 N N . PRO A 1 122 ? 14.732 -13.872 6.083 1.00 0.00 ? ? ? ? ? 122 PRO A N 11 ATOM 24824 C CA . PRO A 1 122 ? 15.661 -12.756 6.039 1.00 0.00 ? ? ? ? ? 122 PRO A CA 11 ATOM 24825 C C . PRO A 1 122 ? 15.104 -11.612 5.190 1.00 0.00 ? ? ? ? ? 122 PRO A C 11 ATOM 24826 O O . PRO A 1 122 ? 14.111 -11.784 4.484 1.00 0.00 ? ? ? ? ? 122 PRO A O 11 ATOM 24827 C CB . PRO A 1 122 ? 16.949 -13.339 5.479 1.00 0.00 ? ? ? ? ? 122 PRO A CB 11 ATOM 24828 C CG . PRO A 1 122 ? 16.556 -14.641 4.799 1.00 0.00 ? ? ? ? ? 122 PRO A CG 11 ATOM 24829 C CD . PRO A 1 122 ? 15.149 -14.996 5.249 1.00 0.00 ? ? ? ? ? 122 PRO A CD 11 ATOM 24830 H HA . PRO A 1 122 ? 15.793 -12.378 6.955 1.00 0.00 ? ? ? ? ? 122 PRO A HA 11 ATOM 24831 H HB2 . PRO A 1 122 ? 17.412 -12.653 4.770 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 11 ATOM 24832 H HB3 . PRO A 1 122 ? 17.675 -13.516 6.272 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 11 ATOM 24833 H HG2 . PRO A 1 122 ? 16.594 -14.531 3.715 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 11 ATOM 24834 H HG3 . PRO A 1 122 ? 17.254 -15.435 5.064 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 11 ATOM 24835 H HD2 . PRO A 1 122 ? 14.481 -15.126 4.397 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 11 ATOM 24836 H HD3 . PRO A 1 122 ? 15.136 -15.931 5.809 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 11 ATOM 24837 N N . ARG A 1 123 ? 15.767 -10.469 5.285 1.00 0.00 ? ? ? ? ? 123 ARG A N 11 ATOM 24838 C CA . ARG A 1 123 ? 15.351 -9.297 4.535 1.00 0.00 ? ? ? ? ? 123 ARG A CA 11 ATOM 24839 C C . ARG A 1 123 ? 15.806 -9.410 3.078 1.00 0.00 ? ? ? ? ? 123 ARG A C 11 ATOM 24840 O O . ARG A 1 123 ? 15.579 -8.501 2.281 1.00 0.00 ? ? ? ? ? 123 ARG A O 11 ATOM 24841 C CB . ARG A 1 123 ? 15.928 -8.018 5.145 1.00 0.00 ? ? ? ? ? 123 ARG A CB 11 ATOM 24842 C CG . ARG A 1 123 ? 17.392 -8.214 5.544 1.00 0.00 ? ? ? ? ? 123 ARG A CG 11 ATOM 24843 C CD . ARG A 1 123 ? 18.164 -8.957 4.451 1.00 0.00 ? ? ? ? ? 123 ARG A CD 11 ATOM 24844 N NE . ARG A 1 123 ? 19.618 -8.880 4.717 1.00 0.00 ? ? ? ? ? 123 ARG A NE 11 ATOM 24845 C CZ . ARG A 1 123 ? 20.271 -9.688 5.562 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 11 ATOM 24846 N NH1 . ARG A 1 123 ? 19.603 -10.640 6.230 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 11 ATOM 24847 N NH2 . ARG A 1 123 ? 21.591 -9.546 5.741 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 11 ATOM 24848 H H . ARG A 1 123 ? 16.574 -10.338 5.861 1.00 0.00 ? ? ? ? ? 123 ARG A H 11 ATOM 24849 H HA . ARG A 1 123 ? 14.263 -9.292 4.607 1.00 0.00 ? ? ? ? ? 123 ARG A HA 11 ATOM 24850 H HB2 . ARG A 1 123 ? 15.849 -7.201 4.428 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 11 ATOM 24851 H HB3 . ARG A 1 123 ? 15.344 -7.732 6.020 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 11 ATOM 24852 H HG2 . ARG A 1 123 ? 17.856 -7.245 5.727 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 11 ATOM 24853 H HG3 . ARG A 1 123 ? 17.447 -8.775 6.477 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 11 ATOM 24854 H HD2 . ARG A 1 123 ? 17.847 -9.999 4.415 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 11 ATOM 24855 H HD3 . ARG A 1 123 ? 17.940 -8.521 3.477 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 11 ATOM 24856 H HE . ARG A 1 123 ? 20.146 -8.181 4.235 1.00 0.00 ? ? ? ? ? 123 ARG A HE 11 ATOM 24857 H HH11 . ARG A 1 123 ? 18.618 -10.746 6.096 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 11 ATOM 24858 H HH12 . ARG A 1 123 ? 20.091 -11.243 6.861 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 11 ATOM 24859 H HH21 . ARG A 1 123 ? 22.089 -8.836 5.243 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 11 ATOM 24860 H HH22 . ARG A 1 123 ? 22.079 -10.149 6.372 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 11 ATOM 24861 N N . ASN A 1 124 ? 16.440 -10.533 2.775 1.00 0.00 ? ? ? ? ? 124 ASN A N 11 ATOM 24862 C CA . ASN A 1 124 ? 16.929 -10.776 1.429 1.00 0.00 ? ? ? ? ? 124 ASN A CA 11 ATOM 24863 C C . ASN A 1 124 ? 15.981 -11.741 0.713 1.00 0.00 ? ? ? ? ? 124 ASN A C 11 ATOM 24864 O O . ASN A 1 124 ? 16.092 -11.944 -0.495 1.00 0.00 ? ? ? ? ? 124 ASN A O 11 ATOM 24865 C CB . ASN A 1 124 ? 18.320 -11.413 1.455 1.00 0.00 ? ? ? ? ? 124 ASN A CB 11 ATOM 24866 C CG . ASN A 1 124 ? 19.336 -10.539 0.716 1.00 0.00 ? ? ? ? ? 124 ASN A CG 11 ATOM 24867 O OD1 . ASN A 1 124 ? 19.014 -9.503 0.159 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 11 ATOM 24868 N ND2 . ASN A 1 124 ? 20.578 -11.015 0.741 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 11 ATOM 24869 H H . ASN A 1 124 ? 16.620 -11.267 3.430 1.00 0.00 ? ? ? ? ? 124 ASN A H 11 ATOM 24870 H HA . ASN A 1 124 ? 16.962 -9.795 0.955 1.00 0.00 ? ? ? ? ? 124 ASN A HA 11 ATOM 24871 H HB2 . ASN A 1 124 ? 18.640 -11.555 2.487 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 11 ATOM 24872 H HB3 . ASN A 1 124 ? 18.281 -12.400 0.994 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 11 ATOM 24873 H HD21 . ASN A 1 124 ? 20.775 -11.873 1.216 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 11 ATOM 24874 H HD22 . ASN A 1 124 ? 21.314 -10.515 0.286 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 11 ATOM 24875 N N . LYS A 1 125 ? 15.070 -12.309 1.489 1.00 0.00 ? ? ? ? ? 125 LYS A N 11 ATOM 24876 C CA . LYS A 1 125 ? 14.103 -13.248 0.945 1.00 0.00 ? ? ? ? ? 125 LYS A CA 11 ATOM 24877 C C . LYS A 1 125 ? 12.730 -12.576 0.875 1.00 0.00 ? ? ? ? ? 125 LYS A C 11 ATOM 24878 O O . LYS A 1 125 ? 11.899 -12.940 0.045 1.00 0.00 ? ? ? ? ? 125 LYS A O 11 ATOM 24879 C CB . LYS A 1 125 ? 14.110 -14.550 1.747 1.00 0.00 ? ? ? ? ? 125 LYS A CB 11 ATOM 24880 C CG . LYS A 1 125 ? 15.503 -15.185 1.750 1.00 0.00 ? ? ? ? ? 125 LYS A CG 11 ATOM 24881 C CD . LYS A 1 125 ? 15.711 -16.058 0.512 1.00 0.00 ? ? ? ? ? 125 LYS A CD 11 ATOM 24882 C CE . LYS A 1 125 ? 16.708 -17.184 0.796 1.00 0.00 ? ? ? ? ? 125 LYS A CE 11 ATOM 24883 N NZ . LYS A 1 125 ? 17.092 -17.865 -0.461 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 11 ATOM 24884 H H . LYS A 1 125 ? 14.986 -12.139 2.471 1.00 0.00 ? ? ? ? ? 125 LYS A H 11 ATOM 24885 H HA . LYS A 1 125 ? 14.420 -13.492 -0.069 1.00 0.00 ? ? ? ? ? 125 LYS A HA 11 ATOM 24886 H HB2 . LYS A 1 125 ? 13.794 -14.353 2.771 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 11 ATOM 24887 H HB3 . LYS A 1 125 ? 13.390 -15.248 1.320 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 11 ATOM 24888 H HG2 . LYS A 1 125 ? 16.262 -14.403 1.780 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 11 ATOM 24889 H HG3 . LYS A 1 125 ? 15.630 -15.786 2.650 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 11 ATOM 24890 H HD2 . LYS A 1 125 ? 14.757 -16.483 0.198 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 11 ATOM 24891 H HD3 . LYS A 1 125 ? 16.073 -15.446 -0.313 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 11 ATOM 24892 H HE2 . LYS A 1 125 ? 17.595 -16.777 1.282 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 11 ATOM 24893 H HE3 . LYS A 1 125 ? 16.267 -17.903 1.486 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 11 ATOM 24894 H HZ1 . LYS A 1 125 ? 16.875 -17.276 -1.239 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 11 ATOM 24895 H HZ2 . LYS A 1 125 ? 18.074 -18.055 -0.450 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 11 ATOM 24896 H HZ3 . LYS A 1 125 ? 16.587 -18.724 -0.542 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 11 ATOM 24897 N N . VAL A 1 126 ? 12.536 -11.607 1.757 1.00 0.00 ? ? ? ? ? 126 VAL A N 11 ATOM 24898 C CA . VAL A 1 126 ? 11.278 -10.881 1.806 1.00 0.00 ? ? ? ? ? 126 VAL A CA 11 ATOM 24899 C C . VAL A 1 126 ? 11.378 -9.636 0.923 1.00 0.00 ? ? ? ? ? 126 VAL A C 11 ATOM 24900 O O . VAL A 1 126 ? 12.387 -8.934 0.946 1.00 0.00 ? ? ? ? ? 126 VAL A O 11 ATOM 24901 C CB . VAL A 1 126 ? 10.917 -10.557 3.257 1.00 0.00 ? ? ? ? ? 126 VAL A CB 11 ATOM 24902 C CG1 . VAL A 1 126 ? 12.041 -9.775 3.940 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 11 ATOM 24903 C CG2 . VAL A 1 126 ? 9.593 -9.795 3.336 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 11 ATOM 24904 H H . VAL A 1 126 ? 13.217 -11.317 2.429 1.00 0.00 ? ? ? ? ? 126 VAL A H 11 ATOM 24905 H HA . VAL A 1 126 ? 10.504 -11.536 1.404 1.00 0.00 ? ? ? ? ? 126 VAL A HA 11 ATOM 24906 H HB . VAL A 1 126 ? 10.793 -11.499 3.791 1.00 0.00 ? ? ? ? ? 126 VAL A HB 11 ATOM 24907 H HG11 . VAL A 1 126 ? 12.421 -10.349 4.785 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 11 ATOM 24908 H HG12 . VAL A 1 126 ? 12.847 -9.600 3.227 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 11 ATOM 24909 H HG13 . VAL A 1 126 ? 11.655 -8.819 4.294 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 11 ATOM 24910 H HG21 . VAL A 1 126 ? 8.915 -10.313 4.014 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 11 ATOM 24911 H HG22 . VAL A 1 126 ? 9.775 -8.786 3.706 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 11 ATOM 24912 H HG23 . VAL A 1 126 ? 9.144 -9.742 2.344 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 11 ATOM 24913 N N . MET A 1 127 ? 10.317 -9.401 0.164 1.00 0.00 ? ? ? ? ? 127 MET A N 11 ATOM 24914 C CA . MET A 1 127 ? 10.272 -8.253 -0.725 1.00 0.00 ? ? ? ? ? 127 MET A CA 11 ATOM 24915 C C . MET A 1 127 ? 9.918 -6.978 0.042 1.00 0.00 ? ? ? ? ? 127 MET A C 11 ATOM 24916 O O . MET A 1 127 ? 9.110 -7.011 0.969 1.00 0.00 ? ? ? ? ? 127 MET A O 11 ATOM 24917 C CB . MET A 1 127 ? 9.232 -8.496 -1.820 1.00 0.00 ? ? ? ? ? 127 MET A CB 11 ATOM 24918 C CG . MET A 1 127 ? 9.054 -7.252 -2.693 1.00 0.00 ? ? ? ? ? 127 MET A CG 11 ATOM 24919 S SD . MET A 1 127 ? 7.638 -7.452 -3.760 1.00 0.00 ? ? ? ? ? 127 MET A SD 11 ATOM 24920 C CE . MET A 1 127 ? 6.375 -7.777 -2.542 1.00 0.00 ? ? ? ? ? 127 MET A CE 11 ATOM 24921 H H . MET A 1 127 ? 9.500 -9.978 0.152 1.00 0.00 ? ? ? ? ? 127 MET A H 11 ATOM 24922 H HA . MET A 1 127 ? 11.275 -8.168 -1.143 1.00 0.00 ? ? ? ? ? 127 MET A HA 11 ATOM 24923 H HB2 . MET A 1 127 ? 9.539 -9.338 -2.439 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 11 ATOM 24924 H HB3 . MET A 1 127 ? 8.278 -8.765 -1.367 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 11 ATOM 24925 H HG2 . MET A 1 127 ? 8.925 -6.371 -2.065 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 11 ATOM 24926 H HG3 . MET A 1 127 ? 9.951 -7.087 -3.292 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 11 ATOM 24927 H HE1 . MET A 1 127 ? 6.719 -7.440 -1.564 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 11 ATOM 24928 H HE2 . MET A 1 127 ? 5.464 -7.242 -2.810 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 11 ATOM 24929 H HE3 . MET A 1 127 ? 6.171 -8.847 -2.506 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 11 ATOM 24930 N N . GLU A 1 128 ? 10.541 -5.884 -0.371 1.00 0.00 ? ? ? ? ? 128 GLU A N 11 ATOM 24931 C CA . GLU A 1 128 ? 10.302 -4.600 0.266 1.00 0.00 ? ? ? ? ? 128 GLU A CA 11 ATOM 24932 C C . GLU A 1 128 ? 9.840 -3.572 -0.768 1.00 0.00 ? ? ? ? ? 128 GLU A C 11 ATOM 24933 O O . GLU A 1 128 ? 10.581 -3.238 -1.691 1.00 0.00 ? ? ? ? ? 128 GLU A O 11 ATOM 24934 C CB . GLU A 1 128 ? 11.551 -4.113 1.003 1.00 0.00 ? ? ? ? ? 128 GLU A CB 11 ATOM 24935 C CG . GLU A 1 128 ? 11.807 -4.946 2.260 1.00 0.00 ? ? ? ? ? 128 GLU A CG 11 ATOM 24936 C CD . GLU A 1 128 ? 13.005 -4.405 3.043 1.00 0.00 ? ? ? ? ? 128 GLU A CD 11 ATOM 24937 O OE1 . GLU A 1 128 ? 12.757 -3.750 4.078 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 11 ATOM 24938 O OE2 . GLU A 1 128 ? 14.141 -4.659 2.588 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 11 ATOM 24939 H H . GLU A 1 128 ? 11.198 -5.866 -1.125 1.00 0.00 ? ? ? ? ? 128 GLU A H 11 ATOM 24940 H HA . GLU A 1 128 ? 9.508 -4.780 0.990 1.00 0.00 ? ? ? ? ? 128 GLU A HA 11 ATOM 24941 H HB2 . GLU A 1 128 ? 12.415 -4.173 0.341 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 11 ATOM 24942 H HB3 . GLU A 1 128 ? 11.431 -3.064 1.275 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 11 ATOM 24943 H HG2 . GLU A 1 128 ? 10.919 -4.937 2.894 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 11 ATOM 24944 H HG3 . GLU A 1 128 ? 11.988 -5.985 1.982 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 11 ATOM 24945 N N . HIS A 1 129 ? 8.616 -3.100 -0.580 1.00 0.00 ? ? ? ? ? 129 HIS A N 11 ATOM 24946 C CA . HIS A 1 129 ? 8.046 -2.116 -1.485 1.00 0.00 ? ? ? ? ? 129 HIS A CA 11 ATOM 24947 C C . HIS A 1 129 ? 7.809 -0.805 -0.734 1.00 0.00 ? ? ? ? ? 129 HIS A C 11 ATOM 24948 O O . HIS A 1 129 ? 7.380 -0.814 0.418 1.00 0.00 ? ? ? ? ? 129 HIS A O 11 ATOM 24949 C CB . HIS A 1 129 ? 6.778 -2.659 -2.147 1.00 0.00 ? ? ? ? ? 129 HIS A CB 11 ATOM 24950 C CG . HIS A 1 129 ? 6.231 -1.775 -3.243 1.00 0.00 ? ? ? ? ? 129 HIS A CG 11 ATOM 24951 N ND1 . HIS A 1 129 ? 6.867 -1.613 -4.462 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 11 ATOM 24952 C CD2 . HIS A 1 129 ? 5.104 -1.009 -3.291 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 11 ATOM 24953 C CE1 . HIS A 1 129 ? 6.145 -0.784 -5.202 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 11 ATOM 24954 N NE2 . HIS A 1 129 ? 5.054 -0.410 -4.475 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 11 ATOM 24955 H H . HIS A 1 129 ? 8.020 -3.377 0.174 1.00 0.00 ? ? ? ? ? 129 HIS A H 11 ATOM 24956 H HA . HIS A 1 129 ? 8.784 -1.948 -2.269 1.00 0.00 ? ? ? ? ? 129 HIS A HA 11 ATOM 24957 H HB2 . HIS A 1 129 ? 6.990 -3.645 -2.561 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 11 ATOM 24958 H HB3 . HIS A 1 129 ? 6.011 -2.791 -1.384 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 11 ATOM 24959 H HD1 . HIS A 1 129 ? 7.724 -2.047 -4.737 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 11 ATOM 24960 H HD2 . HIS A 1 129 ? 4.369 -0.906 -2.493 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 11 ATOM 24961 H HE1 . HIS A 1 129 ? 6.383 -0.457 -6.215 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 11 ATOM 24962 N N . ARG A 1 130 ? 8.098 0.292 -1.419 1.00 0.00 ? ? ? ? ? 130 ARG A N 11 ATOM 24963 C CA . ARG A 1 130 ? 7.922 1.609 -0.831 1.00 0.00 ? ? ? ? ? 130 ARG A CA 11 ATOM 24964 C C . ARG A 1 130 ? 6.869 2.401 -1.610 1.00 0.00 ? ? ? ? ? 130 ARG A C 11 ATOM 24965 O O . ARG A 1 130 ? 7.010 2.610 -2.814 1.00 0.00 ? ? ? ? ? 130 ARG A O 11 ATOM 24966 C CB . ARG A 1 130 ? 9.237 2.391 -0.826 1.00 0.00 ? ? ? ? ? 130 ARG A CB 11 ATOM 24967 C CG . ARG A 1 130 ? 9.843 2.434 0.578 1.00 0.00 ? ? ? ? ? 130 ARG A CG 11 ATOM 24968 C CD . ARG A 1 130 ? 11.147 1.634 0.637 1.00 0.00 ? ? ? ? ? 130 ARG A CD 11 ATOM 24969 N NE . ARG A 1 130 ? 12.104 2.294 1.553 1.00 0.00 ? ? ? ? ? 130 ARG A NE 11 ATOM 24970 C CZ . ARG A 1 130 ? 13.359 1.871 1.760 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 11 ATOM 24971 N NH1 . ARG A 1 130 ? 13.815 0.788 1.117 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 11 ATOM 24972 N NH2 . ARG A 1 130 ? 14.157 2.532 2.609 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 11 ATOM 24973 H H . ARG A 1 130 ? 8.447 0.291 -2.356 1.00 0.00 ? ? ? ? ? 130 ARG A H 11 ATOM 24974 H HA . ARG A 1 130 ? 7.592 1.417 0.190 1.00 0.00 ? ? ? ? ? 130 ARG A HA 11 ATOM 24975 H HB2 . ARG A 1 130 ? 9.942 1.928 -1.516 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 11 ATOM 24976 H HB3 . ARG A 1 130 ? 9.062 3.406 -1.181 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 11 ATOM 24977 H HG2 . ARG A 1 130 ? 10.034 3.468 0.865 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 11 ATOM 24978 H HG3 . ARG A 1 130 ? 9.132 2.030 1.298 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 11 ATOM 24979 H HD2 . ARG A 1 130 ? 10.945 0.619 0.978 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 11 ATOM 24980 H HD3 . ARG A 1 130 ? 11.580 1.556 -0.360 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 11 ATOM 24981 H HE . ARG A 1 130 ? 11.795 3.105 2.049 1.00 0.00 ? ? ? ? ? 130 ARG A HE 11 ATOM 24982 H HH11 . ARG A 1 130 ? 13.219 0.295 0.483 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 11 ATOM 24983 H HH12 . ARG A 1 130 ? 14.752 0.473 1.271 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 11 ATOM 24984 H HH21 . ARG A 1 130 ? 13.816 3.341 3.089 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 11 ATOM 24985 H HH22 . ARG A 1 130 ? 15.093 2.217 2.764 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 11 ATOM 24986 N N . LEU A 1 131 ? 5.838 2.820 -0.891 1.00 0.00 ? ? ? ? ? 131 LEU A N 11 ATOM 24987 C CA . LEU A 1 131 ? 4.762 3.584 -1.499 1.00 0.00 ? ? ? ? ? 131 LEU A CA 11 ATOM 24988 C C . LEU A 1 131 ? 5.051 5.078 -1.341 1.00 0.00 ? ? ? ? ? 131 LEU A C 11 ATOM 24989 O O . LEU A 1 131 ? 5.633 5.499 -0.342 1.00 0.00 ? ? ? ? ? 131 LEU A O 11 ATOM 24990 C CB . LEU A 1 131 ? 3.410 3.155 -0.927 1.00 0.00 ? ? ? ? ? 131 LEU A CB 11 ATOM 24991 C CG . LEU A 1 131 ? 2.482 2.408 -1.887 1.00 0.00 ? ? ? ? ? 131 LEU A CG 11 ATOM 24992 C CD1 . LEU A 1 131 ? 2.276 3.202 -3.179 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 11 ATOM 24993 C CD2 . LEU A 1 131 ? 2.997 0.994 -2.160 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 11 ATOM 24994 H H . LEU A 1 131 ? 5.731 2.646 0.088 1.00 0.00 ? ? ? ? ? 131 LEU A H 11 ATOM 24995 H HA . LEU A 1 131 ? 4.753 3.345 -2.563 1.00 0.00 ? ? ? ? ? 131 LEU A HA 11 ATOM 24996 H HB2 . LEU A 1 131 ? 3.590 2.520 -0.060 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 11 ATOM 24997 H HB3 . LEU A 1 131 ? 2.891 4.044 -0.569 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 11 ATOM 24998 H HG . LEU A 1 131 ? 1.506 2.309 -1.411 1.00 0.00 ? ? ? ? ? 131 LEU A HG 11 ATOM 24999 H HD11 . LEU A 1 131 ? 2.306 4.269 -2.958 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 11 ATOM 25000 H HD12 . LEU A 1 131 ? 3.067 2.955 -3.887 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 11 ATOM 25001 H HD13 . LEU A 1 131 ? 1.308 2.948 -3.611 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 11 ATOM 25002 H HD21 . LEU A 1 131 ? 3.761 0.738 -1.425 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 11 ATOM 25003 H HD22 . LEU A 1 131 ? 2.172 0.286 -2.087 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 11 ATOM 25004 H HD23 . LEU A 1 131 ? 3.427 0.950 -3.161 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 11 ATOM 25005 N N . ARG A 1 132 ? 4.630 5.839 -2.340 1.00 0.00 ? ? ? ? ? 132 ARG A N 11 ATOM 25006 C CA . ARG A 1 132 ? 4.836 7.277 -2.324 1.00 0.00 ? ? ? ? ? 132 ARG A CA 11 ATOM 25007 C C . ARG A 1 132 ? 3.517 8.005 -2.590 1.00 0.00 ? ? ? ? ? 132 ARG A C 11 ATOM 25008 O O . ARG A 1 132 ? 2.743 7.599 -3.456 1.00 0.00 ? ? ? ? ? 132 ARG A O 11 ATOM 25009 C CB . ARG A 1 132 ? 5.864 7.698 -3.376 1.00 0.00 ? ? ? ? ? 132 ARG A CB 11 ATOM 25010 C CG . ARG A 1 132 ? 5.528 7.097 -4.743 1.00 0.00 ? ? ? ? ? 132 ARG A CG 11 ATOM 25011 C CD . ARG A 1 132 ? 6.409 7.701 -5.839 1.00 0.00 ? ? ? ? ? 132 ARG A CD 11 ATOM 25012 N NE . ARG A 1 132 ? 7.724 7.024 -5.861 1.00 0.00 ? ? ? ? ? 132 ARG A NE 11 ATOM 25013 C CZ . ARG A 1 132 ? 8.577 7.072 -6.894 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 11 ATOM 25014 N NH1 . ARG A 1 132 ? 8.257 7.766 -7.995 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 11 ATOM 25015 N NH2 . ARG A 1 132 ? 9.749 6.426 -6.826 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 11 ATOM 25016 H H . ARG A 1 132 ? 4.158 5.489 -3.149 1.00 0.00 ? ? ? ? ? 132 ARG A H 11 ATOM 25017 H HA . ARG A 1 132 ? 5.209 7.494 -1.323 1.00 0.00 ? ? ? ? ? 132 ARG A HA 11 ATOM 25018 H HB2 . ARG A 1 132 ? 5.890 8.786 -3.450 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 11 ATOM 25019 H HB3 . ARG A 1 132 ? 6.859 7.376 -3.068 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 11 ATOM 25020 H HG2 . ARG A 1 132 ? 5.668 6.017 -4.713 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 11 ATOM 25021 H HG3 . ARG A 1 132 ? 4.478 7.277 -4.975 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 11 ATOM 25022 H HD2 . ARG A 1 132 ? 5.920 7.596 -6.808 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 11 ATOM 25023 H HD3 . ARG A 1 132 ? 6.543 8.768 -5.663 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 11 ATOM 25024 H HE . ARG A 1 132 ? 7.994 6.497 -5.055 1.00 0.00 ? ? ? ? ? 132 ARG A HE 11 ATOM 25025 H HH11 . ARG A 1 132 ? 7.382 8.247 -8.046 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 11 ATOM 25026 H HH12 . ARG A 1 132 ? 8.893 7.802 -8.765 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 11 ATOM 25027 H HH21 . ARG A 1 132 ? 9.988 5.909 -6.004 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 11 ATOM 25028 H HH22 . ARG A 1 132 ? 10.385 6.463 -7.597 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 11 ATOM 25029 N N . CYS A 1 133 ? 3.301 9.069 -1.830 1.00 0.00 ? ? ? ? ? 133 CYS A N 11 ATOM 25030 C CA . CYS A 1 133 ? 2.089 9.857 -1.972 1.00 0.00 ? ? ? ? ? 133 CYS A CA 11 ATOM 25031 C C . CYS A 1 133 ? 2.195 10.672 -3.263 1.00 0.00 ? ? ? ? ? 133 CYS A C 11 ATOM 25032 O O . CYS A 1 133 ? 3.296 10.960 -3.730 1.00 0.00 ? ? ? ? ? 133 CYS A O 11 ATOM 25033 C CB . CYS A 1 133 ? 1.847 10.748 -0.752 1.00 0.00 ? ? ? ? ? 133 CYS A CB 11 ATOM 25034 S SG . CYS A 1 133 ? 3.316 11.795 -0.441 1.00 0.00 ? ? ? ? ? 133 CYS A SG 11 ATOM 25035 H H . CYS A 1 133 ? 3.936 9.392 -1.128 1.00 0.00 ? ? ? ? ? 133 CYS A H 11 ATOM 25036 H HA . CYS A 1 133 ? 1.261 9.151 -2.028 1.00 0.00 ? ? ? ? ? 133 CYS A HA 11 ATOM 25037 H HB2 . CYS A 1 133 ? 0.972 11.376 -0.918 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 11 ATOM 25038 H HB3 . CYS A 1 133 ? 1.637 10.133 0.122 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 11 ATOM 25039 H HG . CYS A 1 133 ? 2.865 12.864 -1.091 1.00 0.00 ? ? ? ? ? 133 CYS A HG 11 ATOM 25040 N N . HIS A 1 134 ? 1.036 11.021 -3.801 1.00 0.00 ? ? ? ? ? 134 HIS A N 11 ATOM 25041 C CA . HIS A 1 134 ? 0.985 11.798 -5.029 1.00 0.00 ? ? ? ? ? 134 HIS A CA 11 ATOM 25042 C C . HIS A 1 134 ? 0.525 13.223 -4.715 1.00 0.00 ? ? ? ? ? 134 HIS A C 11 ATOM 25043 O O . HIS A 1 134 ? -0.632 13.571 -4.949 1.00 0.00 ? ? ? ? ? 134 HIS A O 11 ATOM 25044 C CB . HIS A 1 134 ? 0.105 11.106 -6.072 1.00 0.00 ? ? ? ? ? 134 HIS A CB 11 ATOM 25045 C CG . HIS A 1 134 ? 0.652 11.173 -7.478 1.00 0.00 ? ? ? ? ? 134 HIS A CG 11 ATOM 25046 N ND1 . HIS A 1 134 ? 1.555 10.250 -7.976 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 11 ATOM 25047 C CD2 . HIS A 1 134 ? 0.415 12.061 -8.486 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 11 ATOM 25048 C CE1 . HIS A 1 134 ? 1.842 10.578 -9.227 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 11 ATOM 25049 N NE2 . HIS A 1 134 ? 1.134 11.701 -9.541 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 11 ATOM 25050 H H . HIS A 1 134 ? 0.145 10.783 -3.414 1.00 0.00 ? ? ? ? ? 134 HIS A H 11 ATOM 25051 H HA . HIS A 1 134 ? 2.001 11.831 -5.420 1.00 0.00 ? ? ? ? ? 134 HIS A HA 11 ATOM 25052 H HB2 . HIS A 1 134 ? -0.020 10.060 -5.792 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 11 ATOM 25053 H HB3 . HIS A 1 134 ? -0.885 11.561 -6.057 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 11 ATOM 25054 H HD1 . HIS A 1 134 ? 1.928 9.468 -7.476 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 11 ATOM 25055 H HD2 . HIS A 1 134 ? -0.253 12.921 -8.433 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 11 ATOM 25056 H HE1 . HIS A 1 134 ? 2.523 10.044 -9.890 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 11 ATOM 25057 N N . THR A 1 135 ? 1.454 14.009 -4.192 1.00 0.00 ? ? ? ? ? 135 THR A N 11 ATOM 25058 C CA . THR A 1 135 ? 1.158 15.388 -3.844 1.00 0.00 ? ? ? ? ? 135 THR A CA 11 ATOM 25059 C C . THR A 1 135 ? 2.371 16.279 -4.120 1.00 0.00 ? ? ? ? ? 135 THR A C 11 ATOM 25060 O O . THR A 1 135 ? 3.319 15.856 -4.779 1.00 0.00 ? ? ? ? ? 135 THR A O 11 ATOM 25061 C CB . THR A 1 135 ? 0.700 15.420 -2.385 1.00 0.00 ? ? ? ? ? 135 THR A CB 11 ATOM 25062 O OG1 . THR A 1 135 ? 0.298 16.772 -2.177 1.00 0.00 ? ? ? ? ? 135 THR A OG1 11 ATOM 25063 C CG2 . THR A 1 135 ? 1.856 15.220 -1.403 1.00 0.00 ? ? ? ? ? 135 THR A CG2 11 ATOM 25064 H H . THR A 1 135 ? 2.392 13.718 -4.005 1.00 0.00 ? ? ? ? ? 135 THR A H 11 ATOM 25065 H HA . THR A 1 135 ? 0.351 15.739 -4.487 1.00 0.00 ? ? ? ? ? 135 THR A HA 11 ATOM 25066 H HB . THR A 1 135 ? -0.091 14.691 -2.209 1.00 0.00 ? ? ? ? ? 135 THR A HB 11 ATOM 25067 H HG1 . THR A 1 135 ? -0.494 16.985 -2.748 1.00 0.00 ? ? ? ? ? 135 THR A HG1 11 ATOM 25068 H HG21 . THR A 1 135 ? 2.028 16.143 -0.851 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 11 ATOM 25069 H HG22 . THR A 1 135 ? 1.606 14.420 -0.706 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 11 ATOM 25070 H HG23 . THR A 1 135 ? 2.758 14.952 -1.954 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 11 ATOM 25071 N N . VAL A 1 136 ? 2.301 17.496 -3.601 1.00 0.00 ? ? ? ? ? 136 VAL A N 11 ATOM 25072 C CA . VAL A 1 136 ? 3.381 18.451 -3.783 1.00 0.00 ? ? ? ? ? 136 VAL A CA 11 ATOM 25073 C C . VAL A 1 136 ? 3.498 18.805 -5.267 1.00 0.00 ? ? ? ? ? 136 VAL A C 11 ATOM 25074 O O . VAL A 1 136 ? 3.623 17.920 -6.112 1.00 0.00 ? ? ? ? ? 136 VAL A O 11 ATOM 25075 C CB . VAL A 1 136 ? 4.679 17.890 -3.198 1.00 0.00 ? ? ? ? ? 136 VAL A CB 11 ATOM 25076 C CG1 . VAL A 1 136 ? 5.854 18.832 -3.468 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 11 ATOM 25077 C CG2 . VAL A 1 136 ? 4.530 17.614 -1.700 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 11 ATOM 25078 H H . VAL A 1 136 ? 1.525 17.833 -3.066 1.00 0.00 ? ? ? ? ? 136 VAL A H 11 ATOM 25079 H HA . VAL A 1 136 ? 3.121 19.352 -3.227 1.00 0.00 ? ? ? ? ? 136 VAL A HA 11 ATOM 25080 H HB . VAL A 1 136 ? 4.888 16.943 -3.694 1.00 0.00 ? ? ? ? ? 136 VAL A HB 11 ATOM 25081 H HG11 . VAL A 1 136 ? 6.495 18.402 -4.237 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 11 ATOM 25082 H HG12 . VAL A 1 136 ? 5.476 19.796 -3.807 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 11 ATOM 25083 H HG13 . VAL A 1 136 ? 6.428 18.969 -2.551 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 11 ATOM 25084 H HG21 . VAL A 1 136 ? 5.480 17.259 -1.300 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 11 ATOM 25085 H HG22 . VAL A 1 136 ? 4.241 18.532 -1.188 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 11 ATOM 25086 H HG23 . VAL A 1 136 ? 3.764 16.854 -1.545 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 11 ATOM 25087 N N . GLU A 1 137 ? 3.454 20.101 -5.539 1.00 0.00 ? ? ? ? ? 137 GLU A N 11 ATOM 25088 C CA . GLU A 1 137 ? 3.554 20.583 -6.906 1.00 0.00 ? ? ? ? ? 137 GLU A CA 11 ATOM 25089 C C . GLU A 1 137 ? 3.555 22.113 -6.931 1.00 0.00 ? ? ? ? ? 137 GLU A C 11 ATOM 25090 O O . GLU A 1 137 ? 2.583 22.744 -6.519 1.00 0.00 ? ? ? ? ? 137 GLU A O 11 ATOM 25091 C CB . GLU A 1 137 ? 2.423 20.021 -7.769 1.00 0.00 ? ? ? ? ? 137 GLU A CB 11 ATOM 25092 C CG . GLU A 1 137 ? 1.060 20.506 -7.271 1.00 0.00 ? ? ? ? ? 137 GLU A CG 11 ATOM 25093 C CD . GLU A 1 137 ? 0.067 19.346 -7.175 1.00 0.00 ? ? ? ? ? 137 GLU A CD 11 ATOM 25094 O OE1 . GLU A 1 137 ? -1.106 19.572 -7.542 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 11 ATOM 25095 O OE2 . GLU A 1 137 ? 0.504 18.260 -6.735 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 11 ATOM 25096 H H . GLU A 1 137 ? 3.352 20.814 -4.846 1.00 0.00 ? ? ? ? ? 137 GLU A H 11 ATOM 25097 H HA . GLU A 1 137 ? 4.507 20.206 -7.277 1.00 0.00 ? ? ? ? ? 137 GLU A HA 11 ATOM 25098 H HB2 . GLU A 1 137 ? 2.565 20.327 -8.806 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 11 ATOM 25099 H HB3 . GLU A 1 137 ? 2.454 18.931 -7.752 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 11 ATOM 25100 H HG2 . GLU A 1 137 ? 1.172 20.976 -6.294 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 11 ATOM 25101 H HG3 . GLU A 1 137 ? 0.671 21.267 -7.948 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 11 ATOM 25102 N N . SER A 1 138 ? 4.657 22.664 -7.418 1.00 0.00 ? ? ? ? ? 138 SER A N 11 ATOM 25103 C CA . SER A 1 138 ? 4.797 24.108 -7.502 1.00 0.00 ? ? ? ? ? 138 SER A CA 11 ATOM 25104 C C . SER A 1 138 ? 4.850 24.711 -6.096 1.00 0.00 ? ? ? ? ? 138 SER A C 11 ATOM 25105 O O . SER A 1 138 ? 4.684 24.001 -5.106 1.00 0.00 ? ? ? ? ? 138 SER A O 11 ATOM 25106 C CB . SER A 1 138 ? 3.650 24.727 -8.302 1.00 0.00 ? ? ? ? ? 138 SER A CB 11 ATOM 25107 O OG . SER A 1 138 ? 4.045 25.064 -9.629 1.00 0.00 ? ? ? ? ? 138 SER A OG 11 ATOM 25108 H H . SER A 1 138 ? 5.443 22.143 -7.750 1.00 0.00 ? ? ? ? ? 138 SER A H 11 ATOM 25109 H HA . SER A 1 138 ? 5.738 24.277 -8.026 1.00 0.00 ? ? ? ? ? 138 SER A HA 11 ATOM 25110 H HB2 . SER A 1 138 ? 2.815 24.027 -8.339 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 11 ATOM 25111 H HB3 . SER A 1 138 ? 3.293 25.622 -7.792 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 11 ATOM 25112 H HG . SER A 1 138 ? 3.244 25.097 -10.227 1.00 0.00 ? ? ? ? ? 138 SER A HG 11 ATOM 25113 N N . SER A 1 139 ? 5.083 26.015 -6.055 1.00 0.00 ? ? ? ? ? 139 SER A N 11 ATOM 25114 C CA . SER A 1 139 ? 5.159 26.721 -4.788 1.00 0.00 ? ? ? ? ? 139 SER A CA 11 ATOM 25115 C C . SER A 1 139 ? 6.381 26.248 -3.998 1.00 0.00 ? ? ? ? ? 139 SER A C 11 ATOM 25116 O O . SER A 1 139 ? 6.267 25.389 -3.126 1.00 0.00 ? ? ? ? ? 139 SER A O 11 ATOM 25117 C CB . SER A 1 139 ? 3.885 26.518 -3.966 1.00 0.00 ? ? ? ? ? 139 SER A CB 11 ATOM 25118 O OG . SER A 1 139 ? 3.410 27.740 -3.406 1.00 0.00 ? ? ? ? ? 139 SER A OG 11 ATOM 25119 H H . SER A 1 139 ? 5.217 26.585 -6.866 1.00 0.00 ? ? ? ? ? 139 SER A H 11 ATOM 25120 H HA . SER A 1 139 ? 5.258 27.775 -5.050 1.00 0.00 ? ? ? ? ? 139 SER A HA 11 ATOM 25121 H HB2 . SER A 1 139 ? 3.111 26.084 -4.599 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 11 ATOM 25122 H HB3 . SER A 1 139 ? 4.080 25.804 -3.166 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 11 ATOM 25123 H HG . SER A 1 139 ? 2.564 28.017 -3.860 1.00 0.00 ? ? ? ? ? 139 SER A HG 11 ATOM 25124 N N . LYS A 1 140 ? 7.524 26.830 -4.333 1.00 0.00 ? ? ? ? ? 140 LYS A N 11 ATOM 25125 C CA . LYS A 1 140 ? 8.766 26.479 -3.666 1.00 0.00 ? ? ? ? ? 140 LYS A CA 11 ATOM 25126 C C . LYS A 1 140 ? 9.145 27.590 -2.684 1.00 0.00 ? ? ? ? ? 140 LYS A C 11 ATOM 25127 O O . LYS A 1 140 ? 8.598 28.690 -2.745 1.00 0.00 ? ? ? ? ? 140 LYS A O 11 ATOM 25128 C CB . LYS A 1 140 ? 9.856 26.168 -4.693 1.00 0.00 ? ? ? ? ? 140 LYS A CB 11 ATOM 25129 C CG . LYS A 1 140 ? 10.433 24.768 -4.474 1.00 0.00 ? ? ? ? ? 140 LYS A CG 11 ATOM 25130 C CD . LYS A 1 140 ? 9.942 23.798 -5.551 1.00 0.00 ? ? ? ? ? 140 LYS A CD 11 ATOM 25131 C CE . LYS A 1 140 ? 9.693 22.407 -4.964 1.00 0.00 ? ? ? ? ? 140 LYS A CE 11 ATOM 25132 N NZ . LYS A 1 140 ? 8.444 22.394 -4.171 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 11 ATOM 25133 H H . LYS A 1 140 ? 7.609 27.528 -5.044 1.00 0.00 ? ? ? ? ? 140 LYS A H 11 ATOM 25134 H HA . LYS A 1 140 ? 8.586 25.565 -3.100 1.00 0.00 ? ? ? ? ? 140 LYS A HA 11 ATOM 25135 H HB2 . LYS A 1 140 ? 9.445 26.242 -5.700 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 11 ATOM 25136 H HB3 . LYS A 1 140 ? 10.653 26.909 -4.619 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 11 ATOM 25137 H HG2 . LYS A 1 140 ? 11.522 24.812 -4.489 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 11 ATOM 25138 H HG3 . LYS A 1 140 ? 10.143 24.401 -3.489 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 11 ATOM 25139 H HD2 . LYS A 1 140 ? 9.022 24.178 -5.996 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 11 ATOM 25140 H HD3 . LYS A 1 140 ? 10.679 23.733 -6.351 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 11 ATOM 25141 H HE2 . LYS A 1 140 ? 9.629 21.673 -5.767 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 11 ATOM 25142 H HE3 . LYS A 1 140 ? 10.534 22.116 -4.334 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 11 ATOM 25143 H HZ1 . LYS A 1 140 ? 8.290 23.301 -3.777 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 11 ATOM 25144 H HZ2 . LYS A 1 140 ? 7.675 22.154 -4.764 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 11 ATOM 25145 H HZ3 . LYS A 1 140 ? 8.522 21.720 -3.436 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 11 ATOM 25146 N N . PRO A 1 141 ? 10.103 27.255 -1.779 1.00 0.00 ? ? ? ? ? 141 PRO A N 11 ATOM 25147 C CA . PRO A 1 141 ? 10.561 28.211 -0.786 1.00 0.00 ? ? ? ? ? 141 PRO A CA 11 ATOM 25148 C C . PRO A 1 141 ? 11.476 29.262 -1.417 1.00 0.00 ? ? ? ? ? 141 PRO A C 11 ATOM 25149 O O . PRO A 1 141 ? 11.175 30.454 -1.384 1.00 0.00 ? ? ? ? ? 141 PRO A O 11 ATOM 25150 C CB . PRO A 1 141 ? 11.260 27.374 0.273 1.00 0.00 ? ? ? ? ? 141 PRO A CB 11 ATOM 25151 C CG . PRO A 1 141 ? 11.574 26.042 -0.388 1.00 0.00 ? ? ? ? ? 141 PRO A CG 11 ATOM 25152 C CD . PRO A 1 141 ? 10.773 25.962 -1.677 1.00 0.00 ? ? ? ? ? 141 PRO A CD 11 ATOM 25153 H HA . PRO A 1 141 ? 9.786 28.717 -0.407 1.00 0.00 ? ? ? ? ? 141 PRO A HA 11 ATOM 25154 H HB2 . PRO A 1 141 ? 12.170 27.863 0.620 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 11 ATOM 25155 H HB3 . PRO A 1 141 ? 10.621 27.236 1.146 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 11 ATOM 25156 H HG2 . PRO A 1 141 ? 12.641 25.962 -0.597 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 11 ATOM 25157 H HG3 . PRO A 1 141 ? 11.316 25.217 0.274 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 11 ATOM 25158 H HD2 . PRO A 1 141 ? 11.420 25.782 -2.536 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 11 ATOM 25159 H HD3 . PRO A 1 141 ? 10.052 25.144 -1.645 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 11 ATOM 25160 N N . ASN A 1 142 ? 12.576 28.781 -1.978 1.00 0.00 ? ? ? ? ? 142 ASN A N 11 ATOM 25161 C CA . ASN A 1 142 ? 13.538 29.664 -2.617 1.00 0.00 ? ? ? ? ? 142 ASN A CA 11 ATOM 25162 C C . ASN A 1 142 ? 14.667 28.828 -3.224 1.00 0.00 ? ? ? ? ? 142 ASN A C 11 ATOM 25163 O O . ASN A 1 142 ? 15.343 28.084 -2.515 1.00 0.00 ? ? ? ? ? 142 ASN A O 11 ATOM 25164 C CB . ASN A 1 142 ? 14.156 30.630 -1.604 1.00 0.00 ? ? ? ? ? 142 ASN A CB 11 ATOM 25165 C CG . ASN A 1 142 ? 14.556 31.946 -2.274 1.00 0.00 ? ? ? ? ? 142 ASN A CG 11 ATOM 25166 O OD1 . ASN A 1 142 ? 14.005 33.001 -2.006 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 11 ATOM 25167 N ND2 . ASN A 1 142 ? 15.542 31.825 -3.158 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 11 ATOM 25168 H H . ASN A 1 142 ? 12.814 27.810 -2.001 1.00 0.00 ? ? ? ? ? 142 ASN A H 11 ATOM 25169 H HA . ASN A 1 142 ? 12.970 30.208 -3.371 1.00 0.00 ? ? ? ? ? 142 ASN A HA 11 ATOM 25170 H HB2 . ASN A 1 142 ? 13.444 30.827 -0.803 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 11 ATOM 25171 H HB3 . ASN A 1 142 ? 15.032 30.170 -1.146 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 11 ATOM 25172 H HD21 . ASN A 1 142 ? 15.951 30.929 -3.332 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 11 ATOM 25173 H HD22 . ASN A 1 142 ? 15.875 32.630 -3.650 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 11 ATOM 25174 N N . SER A 1 143 ? 14.836 28.979 -4.529 1.00 0.00 ? ? ? ? ? 143 SER A N 11 ATOM 25175 C CA . SER A 1 143 ? 15.871 28.248 -5.239 1.00 0.00 ? ? ? ? ? 143 SER A CA 11 ATOM 25176 C C . SER A 1 143 ? 15.947 26.811 -4.718 1.00 0.00 ? ? ? ? ? 143 SER A C 11 ATOM 25177 O O . SER A 1 143 ? 16.709 26.520 -3.797 1.00 0.00 ? ? ? ? ? 143 SER A O 11 ATOM 25178 C CB . SER A 1 143 ? 17.229 28.937 -5.096 1.00 0.00 ? ? ? ? ? 143 SER A CB 11 ATOM 25179 O OG . SER A 1 143 ? 17.726 29.403 -6.348 1.00 0.00 ? ? ? ? ? 143 SER A OG 11 ATOM 25180 H H . SER A 1 143 ? 14.281 29.586 -5.098 1.00 0.00 ? ? ? ? ? 143 SER A H 11 ATOM 25181 H HA . SER A 1 143 ? 15.566 28.259 -6.286 1.00 0.00 ? ? ? ? ? 143 SER A HA 11 ATOM 25182 H HB2 . SER A 1 143 ? 17.139 29.776 -4.406 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 11 ATOM 25183 H HB3 . SER A 1 143 ? 17.945 28.241 -4.659 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 11 ATOM 25184 H HG . SER A 1 143 ? 18.555 28.903 -6.594 1.00 0.00 ? ? ? ? ? 143 SER A HG 11 ATOM 25185 N N . LEU A 1 144 ? 15.148 25.950 -5.331 1.00 0.00 ? ? ? ? ? 144 LEU A N 11 ATOM 25186 C CA . LEU A 1 144 ? 15.115 24.551 -4.941 1.00 0.00 ? ? ? ? ? 144 LEU A CA 11 ATOM 25187 C C . LEU A 1 144 ? 14.726 23.697 -6.149 1.00 0.00 ? ? ? ? ? 144 LEU A C 11 ATOM 25188 O O . LEU A 1 144 ? 13.799 24.039 -6.883 1.00 0.00 ? ? ? ? ? 144 LEU A O 11 ATOM 25189 C CB . LEU A 1 144 ? 14.202 24.354 -3.729 1.00 0.00 ? ? ? ? ? 144 LEU A CB 11 ATOM 25190 C CG . LEU A 1 144 ? 14.850 23.718 -2.497 1.00 0.00 ? ? ? ? ? 144 LEU A CG 11 ATOM 25191 C CD1 . LEU A 1 144 ? 15.656 24.751 -1.708 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 11 ATOM 25192 C CD2 . LEU A 1 144 ? 13.804 23.021 -1.626 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 11 ATOM 25193 H H . LEU A 1 144 ? 14.531 26.194 -6.079 1.00 0.00 ? ? ? ? ? 144 LEU A H 11 ATOM 25194 H HA . LEU A 1 144 ? 16.124 24.274 -4.632 1.00 0.00 ? ? ? ? ? 144 LEU A HA 11 ATOM 25195 H HB2 . LEU A 1 144 ? 13.797 25.324 -3.442 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 11 ATOM 25196 H HB3 . LEU A 1 144 ? 13.358 23.733 -4.032 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 11 ATOM 25197 H HG . LEU A 1 144 ? 15.549 22.954 -2.835 1.00 0.00 ? ? ? ? ? 144 LEU A HG 11 ATOM 25198 H HD11 . LEU A 1 144 ? 15.377 25.754 -2.030 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 11 ATOM 25199 H HD12 . LEU A 1 144 ? 15.447 24.640 -0.644 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 11 ATOM 25200 H HD13 . LEU A 1 144 ? 16.720 24.596 -1.887 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 11 ATOM 25201 H HD21 . LEU A 1 144 ? 12.972 23.701 -1.442 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 11 ATOM 25202 H HD22 . LEU A 1 144 ? 13.439 22.131 -2.138 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 11 ATOM 25203 H HD23 . LEU A 1 144 ? 14.255 22.734 -0.676 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 11 ATOM 25204 N N . MET A 1 145 ? 15.454 22.603 -6.320 1.00 0.00 ? ? ? ? ? 145 MET A N 11 ATOM 25205 C CA . MET A 1 145 ? 15.196 21.699 -7.427 1.00 0.00 ? ? ? ? ? 145 MET A CA 11 ATOM 25206 C C . MET A 1 145 ? 13.998 20.795 -7.130 1.00 0.00 ? ? ? ? ? 145 MET A C 11 ATOM 25207 O O . MET A 1 145 ? 13.494 20.775 -6.008 1.00 0.00 ? ? ? ? ? 145 MET A O 11 ATOM 25208 C CB . MET A 1 145 ? 16.435 20.837 -7.682 1.00 0.00 ? ? ? ? ? 145 MET A CB 11 ATOM 25209 C CG . MET A 1 145 ? 16.794 20.820 -9.169 1.00 0.00 ? ? ? ? ? 145 MET A CG 11 ATOM 25210 S SD . MET A 1 145 ? 16.485 19.200 -9.852 1.00 0.00 ? ? ? ? ? 145 MET A SD 11 ATOM 25211 C CE . MET A 1 145 ? 16.695 19.551 -11.590 1.00 0.00 ? ? ? ? ? 145 MET A CE 11 ATOM 25212 H H . MET A 1 145 ? 16.206 22.333 -5.719 1.00 0.00 ? ? ? ? ? 145 MET A H 11 ATOM 25213 H HA . MET A 1 145 ? 14.974 22.338 -8.282 1.00 0.00 ? ? ? ? ? 145 MET A HA 11 ATOM 25214 H HB2 . MET A 1 145 ? 17.276 21.224 -7.106 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 11 ATOM 25215 H HB3 . MET A 1 145 ? 16.252 19.820 -7.336 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 11 ATOM 25216 H HG2 . MET A 1 145 ? 16.206 21.567 -9.703 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 11 ATOM 25217 H HG3 . MET A 1 145 ? 17.843 21.085 -9.302 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 11 ATOM 25218 H HE1 . MET A 1 145 ? 17.084 20.562 -11.712 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 11 ATOM 25219 H HE2 . MET A 1 145 ? 17.396 18.837 -12.023 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 11 ATOM 25220 H HE3 . MET A 1 145 ? 15.733 19.469 -12.096 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 11 ATOM 25221 N N . LEU A 1 146 ? 13.577 20.068 -8.154 1.00 0.00 ? ? ? ? ? 146 LEU A N 11 ATOM 25222 C CA . LEU A 1 146 ? 12.447 19.164 -8.016 1.00 0.00 ? ? ? ? ? 146 LEU A CA 11 ATOM 25223 C C . LEU A 1 146 ? 12.180 18.480 -9.359 1.00 0.00 ? ? ? ? ? 146 LEU A C 11 ATOM 25224 O O . LEU A 1 146 ? 12.382 19.078 -10.415 1.00 0.00 ? ? ? ? ? 146 LEU A O 11 ATOM 25225 C CB . LEU A 1 146 ? 11.234 19.905 -7.451 1.00 0.00 ? ? ? ? ? 146 LEU A CB 11 ATOM 25226 C CG . LEU A 1 146 ? 9.877 19.233 -7.669 1.00 0.00 ? ? ? ? ? 146 LEU A CG 11 ATOM 25227 C CD1 . LEU A 1 146 ? 9.584 18.218 -6.562 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 11 ATOM 25228 C CD2 . LEU A 1 146 ? 8.764 20.275 -7.799 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 11 ATOM 25229 H H . LEU A 1 146 ? 13.992 20.090 -9.064 1.00 0.00 ? ? ? ? ? 146 LEU A H 11 ATOM 25230 H HA . LEU A 1 146 ? 12.726 18.401 -7.290 1.00 0.00 ? ? ? ? ? 146 LEU A HA 11 ATOM 25231 H HB2 . LEU A 1 146 ? 11.382 20.041 -6.380 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 11 ATOM 25232 H HB3 . LEU A 1 146 ? 11.200 20.899 -7.897 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 11 ATOM 25233 H HG . LEU A 1 146 ? 9.914 18.683 -8.609 1.00 0.00 ? ? ? ? ? 146 LEU A HG 11 ATOM 25234 H HD11 . LEU A 1 146 ? 8.561 18.348 -6.210 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 11 ATOM 25235 H HD12 . LEU A 1 146 ? 9.708 17.208 -6.954 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 11 ATOM 25236 H HD13 . LEU A 1 146 ? 10.276 18.373 -5.734 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 11 ATOM 25237 H HD21 . LEU A 1 146 ? 8.326 20.464 -6.819 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 11 ATOM 25238 H HD22 . LEU A 1 146 ? 9.178 21.201 -8.198 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 11 ATOM 25239 H HD23 . LEU A 1 146 ? 7.994 19.901 -8.475 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 11 ATOM 25240 N N . SER A 1 147 ? 11.730 17.237 -9.274 1.00 0.00 ? ? ? ? ? 147 SER A N 11 ATOM 25241 C CA . SER A 1 147 ? 11.433 16.466 -10.469 1.00 0.00 ? ? ? ? ? 147 SER A CA 11 ATOM 25242 C C . SER A 1 147 ? 10.451 17.233 -11.357 1.00 0.00 ? ? ? ? ? 147 SER A C 11 ATOM 25243 O O . SER A 1 147 ? 10.749 17.517 -12.517 1.00 0.00 ? ? ? ? ? 147 SER A O 11 ATOM 25244 C CB . SER A 1 147 ? 10.862 15.093 -10.110 1.00 0.00 ? ? ? ? ? 147 SER A CB 11 ATOM 25245 O OG . SER A 1 147 ? 11.523 14.040 -10.808 1.00 0.00 ? ? ? ? ? 147 SER A OG 11 ATOM 25246 H H . SER A 1 147 ? 11.568 16.758 -8.411 1.00 0.00 ? ? ? ? ? 147 SER A H 11 ATOM 25247 H HA . SER A 1 147 ? 12.389 16.339 -10.976 1.00 0.00 ? ? ? ? ? 147 SER A HA 11 ATOM 25248 H HB2 . SER A 1 147 ? 10.955 14.930 -9.036 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 11 ATOM 25249 H HB3 . SER A 1 147 ? 9.797 15.070 -10.345 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 11 ATOM 25250 H HG . SER A 1 147 ? 10.853 13.476 -11.290 1.00 0.00 ? ? ? ? ? 147 SER A HG 11 ATOM 25251 N N . GLY A 1 148 ? 9.302 17.549 -10.779 1.00 0.00 ? ? ? ? ? 148 GLY A N 11 ATOM 25252 C CA . GLY A 1 148 ? 8.275 18.278 -11.503 1.00 0.00 ? ? ? ? ? 148 GLY A CA 11 ATOM 25253 C C . GLY A 1 148 ? 7.412 17.328 -12.337 1.00 0.00 ? ? ? ? ? 148 GLY A C 11 ATOM 25254 O O . GLY A 1 148 ? 7.843 16.226 -12.673 1.00 0.00 ? ? ? ? ? 148 GLY A O 11 ATOM 25255 H H . GLY A 1 148 ? 9.068 17.314 -9.835 1.00 0.00 ? ? ? ? ? 148 GLY A H 11 ATOM 25256 H HA2 . GLY A 1 148 ? 7.646 18.823 -10.800 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 11 ATOM 25257 H HA3 . GLY A 1 148 ? 8.740 19.018 -12.154 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 11 ATOM 25258 N N . PRO A 1 149 ? 6.178 17.802 -12.656 1.00 0.00 ? ? ? ? ? 149 PRO A N 11 ATOM 25259 C CA . PRO A 1 149 ? 5.251 17.008 -13.443 1.00 0.00 ? ? ? ? ? 149 PRO A CA 11 ATOM 25260 C C . PRO A 1 149 ? 5.662 16.988 -14.917 1.00 0.00 ? ? ? ? ? 149 PRO A C 11 ATOM 25261 O O . PRO A 1 149 ? 6.082 18.007 -15.462 1.00 0.00 ? ? ? ? ? 149 PRO A O 11 ATOM 25262 C CB . PRO A 1 149 ? 3.892 17.647 -13.214 1.00 0.00 ? ? ? ? ? 149 PRO A CB 11 ATOM 25263 C CG . PRO A 1 149 ? 4.172 19.044 -12.685 1.00 0.00 ? ? ? ? ? 149 PRO A CG 11 ATOM 25264 C CD . PRO A 1 149 ? 5.635 19.103 -12.275 1.00 0.00 ? ? ? ? ? 149 PRO A CD 11 ATOM 25265 H HA . PRO A 1 149 ? 5.268 16.054 -13.142 1.00 0.00 ? ? ? ? ? 149 PRO A HA 11 ATOM 25266 H HB2 . PRO A 1 149 ? 3.318 17.688 -14.140 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 11 ATOM 25267 H HB3 . PRO A 1 149 ? 3.304 17.070 -12.501 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 11 ATOM 25268 H HG2 . PRO A 1 149 ? 3.959 19.792 -13.449 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 11 ATOM 25269 H HG3 . PRO A 1 149 ? 3.528 19.266 -11.834 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 11 ATOM 25270 H HD2 . PRO A 1 149 ? 6.156 19.914 -12.784 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 11 ATOM 25271 H HD3 . PRO A 1 149 ? 5.739 19.278 -11.205 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 11 ATOM 25272 N N . SER A 1 150 ? 5.527 15.815 -15.520 1.00 0.00 ? ? ? ? ? 150 SER A N 11 ATOM 25273 C CA . SER A 1 150 ? 5.878 15.649 -16.920 1.00 0.00 ? ? ? ? ? 150 SER A CA 11 ATOM 25274 C C . SER A 1 150 ? 4.670 15.137 -17.706 1.00 0.00 ? ? ? ? ? 150 SER A C 11 ATOM 25275 O O . SER A 1 150 ? 4.368 13.945 -17.681 1.00 0.00 ? ? ? ? ? 150 SER A O 11 ATOM 25276 C CB . SER A 1 150 ? 7.060 14.691 -17.081 1.00 0.00 ? ? ? ? ? 150 SER A CB 11 ATOM 25277 O OG . SER A 1 150 ? 8.305 15.383 -17.131 1.00 0.00 ? ? ? ? ? 150 SER A OG 11 ATOM 25278 H H . SER A 1 150 ? 5.185 14.991 -15.069 1.00 0.00 ? ? ? ? ? 150 SER A H 11 ATOM 25279 H HA . SER A 1 150 ? 6.167 16.642 -17.265 1.00 0.00 ? ? ? ? ? 150 SER A HA 11 ATOM 25280 H HB2 . SER A 1 150 ? 7.071 13.985 -16.250 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 11 ATOM 25281 H HB3 . SER A 1 150 ? 6.933 14.108 -17.993 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 11 ATOM 25282 H HG . SER A 1 150 ? 9.006 14.797 -17.538 1.00 0.00 ? ? ? ? ? 150 SER A HG 11 ATOM 25283 N N . SER A 1 151 ? 4.010 16.064 -18.385 1.00 0.00 ? ? ? ? ? 151 SER A N 11 ATOM 25284 C CA . SER A 1 151 ? 2.841 15.722 -19.177 1.00 0.00 ? ? ? ? ? 151 SER A CA 11 ATOM 25285 C C . SER A 1 151 ? 3.254 14.866 -20.376 1.00 0.00 ? ? ? ? ? 151 SER A C 11 ATOM 25286 O O . SER A 1 151 ? 4.160 15.232 -21.123 1.00 0.00 ? ? ? ? ? 151 SER A O 11 ATOM 25287 C CB . SER A 1 151 ? 2.108 16.979 -19.650 1.00 0.00 ? ? ? ? ? 151 SER A CB 11 ATOM 25288 O OG . SER A 1 151 ? 0.695 16.857 -19.511 1.00 0.00 ? ? ? ? ? 151 SER A OG 11 ATOM 25289 H H . SER A 1 151 ? 4.262 17.032 -18.401 1.00 0.00 ? ? ? ? ? 151 SER A H 11 ATOM 25290 H HA . SER A 1 151 ? 2.195 15.155 -18.507 1.00 0.00 ? ? ? ? ? 151 SER A HA 11 ATOM 25291 H HB2 . SER A 1 151 ? 2.456 17.838 -19.077 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 11 ATOM 25292 H HB3 . SER A 1 151 ? 2.355 17.171 -20.694 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 11 ATOM 25293 H HG . SER A 1 151 ? 0.452 15.910 -19.302 1.00 0.00 ? ? ? ? ? 151 SER A HG 11 ATOM 25294 N N . GLY A 1 152 ? 2.568 13.742 -20.524 1.00 0.00 ? ? ? ? ? 152 GLY A N 11 ATOM 25295 C CA . GLY A 1 152 ? 2.852 12.830 -21.620 1.00 0.00 ? ? ? ? ? 152 GLY A CA 11 ATOM 25296 C C . GLY A 1 152 ? 1.672 11.889 -21.870 1.00 0.00 ? ? ? ? ? 152 GLY A C 11 ATOM 25297 O O . GLY A 1 152 ? 0.874 12.116 -22.777 1.00 0.00 ? ? ? ? ? 152 GLY A O 11 ATOM 25298 H H . GLY A 1 152 ? 1.832 13.451 -19.913 1.00 0.00 ? ? ? ? ? 152 GLY A H 11 ATOM 25299 H HA2 . GLY A 1 152 ? 3.066 13.400 -22.525 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 11 ATOM 25300 H HA3 . GLY A 1 152 ? 3.745 12.248 -21.391 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 11 ATOM 25301 N N . GLY A 1 1 ? 2.199 9.877 -18.149 1.00 0.00 ? ? ? ? ? 1 GLY A N 12 ATOM 25302 C CA . GLY A 1 1 ? 2.399 8.709 -18.991 1.00 0.00 ? ? ? ? ? 1 GLY A CA 12 ATOM 25303 C C . GLY A 1 1 ? 1.290 8.592 -20.039 1.00 0.00 ? ? ? ? ? 1 GLY A C 12 ATOM 25304 O O . GLY A 1 1 ? 1.139 9.469 -20.888 1.00 0.00 ? ? ? ? ? 1 GLY A O 12 ATOM 25305 H 1H . GLY A 1 1 ? 1.751 10.650 -18.598 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 12 ATOM 25306 H HA2 . GLY A 1 1 ? 3.367 8.775 -19.487 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 12 ATOM 25307 H HA3 . GLY A 1 1 ? 2.417 7.811 -18.374 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 12 ATOM 25308 N N . SER A 1 2 ? 0.543 7.502 -19.944 1.00 0.00 ? ? ? ? ? 2 SER A N 12 ATOM 25309 C CA . SER A 1 2 ? -0.548 7.260 -20.873 1.00 0.00 ? ? ? ? ? 2 SER A CA 12 ATOM 25310 C C . SER A 1 2 ? -1.879 7.656 -20.232 1.00 0.00 ? ? ? ? ? 2 SER A C 12 ATOM 25311 O O . SER A 1 2 ? -2.505 6.851 -19.544 1.00 0.00 ? ? ? ? ? 2 SER A O 12 ATOM 25312 C CB . SER A 1 2 ? -0.584 5.793 -21.309 1.00 0.00 ? ? ? ? ? 2 SER A CB 12 ATOM 25313 O OG . SER A 1 2 ? -0.252 5.637 -22.686 1.00 0.00 ? ? ? ? ? 2 SER A OG 12 ATOM 25314 H H . SER A 1 2 ? 0.672 6.794 -19.250 1.00 0.00 ? ? ? ? ? 2 SER A H 12 ATOM 25315 H HA . SER A 1 2 ? -0.337 7.890 -21.737 1.00 0.00 ? ? ? ? ? 2 SER A HA 12 ATOM 25316 H HB2 . SER A 1 2 ? 0.113 5.217 -20.700 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 12 ATOM 25317 H HB3 . SER A 1 2 ? -1.578 5.386 -21.127 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 12 ATOM 25318 H HG . SER A 1 2 ? -0.608 4.768 -23.027 1.00 0.00 ? ? ? ? ? 2 SER A HG 12 ATOM 25319 N N . SER A 1 3 ? -2.274 8.896 -20.481 1.00 0.00 ? ? ? ? ? 3 SER A N 12 ATOM 25320 C CA . SER A 1 3 ? -3.519 9.409 -19.937 1.00 0.00 ? ? ? ? ? 3 SER A CA 12 ATOM 25321 C C . SER A 1 3 ? -4.707 8.803 -20.688 1.00 0.00 ? ? ? ? ? 3 SER A C 12 ATOM 25322 O O . SER A 1 3 ? -4.530 8.165 -21.724 1.00 0.00 ? ? ? ? ? 3 SER A O 12 ATOM 25323 C CB . SER A 1 3 ? -3.566 10.936 -20.012 1.00 0.00 ? ? ? ? ? 3 SER A CB 12 ATOM 25324 O OG . SER A 1 3 ? -4.616 11.478 -19.216 1.00 0.00 ? ? ? ? ? 3 SER A OG 12 ATOM 25325 H H . SER A 1 3 ? -1.759 9.544 -21.042 1.00 0.00 ? ? ? ? ? 3 SER A H 12 ATOM 25326 H HA . SER A 1 3 ? -3.528 9.097 -18.892 1.00 0.00 ? ? ? ? ? 3 SER A HA 12 ATOM 25327 H HB2 . SER A 1 3 ? -2.612 11.345 -19.681 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 12 ATOM 25328 H HB3 . SER A 1 3 ? -3.702 11.244 -21.049 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 12 ATOM 25329 H HG . SER A 1 3 ? -4.661 12.470 -19.338 1.00 0.00 ? ? ? ? ? 3 SER A HG 12 ATOM 25330 N N . GLY A 1 4 ? -5.891 9.025 -20.136 1.00 0.00 ? ? ? ? ? 4 GLY A N 12 ATOM 25331 C CA . GLY A 1 4 ? -7.107 8.510 -20.740 1.00 0.00 ? ? ? ? ? 4 GLY A CA 12 ATOM 25332 C C . GLY A 1 4 ? -7.629 7.294 -19.972 1.00 0.00 ? ? ? ? ? 4 GLY A C 12 ATOM 25333 O O . GLY A 1 4 ? -7.704 6.195 -20.518 1.00 0.00 ? ? ? ? ? 4 GLY A O 12 ATOM 25334 H H . GLY A 1 4 ? -6.026 9.546 -19.292 1.00 0.00 ? ? ? ? ? 4 GLY A H 12 ATOM 25335 H HA2 . GLY A 1 4 ? -7.869 9.289 -20.756 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 12 ATOM 25336 H HA3 . GLY A 1 4 ? -6.913 8.233 -21.777 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 12 ATOM 25337 N N . SER A 1 5 ? -7.977 7.533 -18.716 1.00 0.00 ? ? ? ? ? 5 SER A N 12 ATOM 25338 C CA . SER A 1 5 ? -8.490 6.472 -17.866 1.00 0.00 ? ? ? ? ? 5 SER A CA 12 ATOM 25339 C C . SER A 1 5 ? -9.287 7.069 -16.705 1.00 0.00 ? ? ? ? ? 5 SER A C 12 ATOM 25340 O O . SER A 1 5 ? -8.822 7.994 -16.040 1.00 0.00 ? ? ? ? ? 5 SER A O 12 ATOM 25341 C CB . SER A 1 5 ? -7.355 5.594 -17.335 1.00 0.00 ? ? ? ? ? 5 SER A CB 12 ATOM 25342 O OG . SER A 1 5 ? -7.742 4.227 -17.227 1.00 0.00 ? ? ? ? ? 5 SER A OG 12 ATOM 25343 H H . SER A 1 5 ? -7.913 8.430 -18.279 1.00 0.00 ? ? ? ? ? 5 SER A H 12 ATOM 25344 H HA . SER A 1 5 ? -9.138 5.876 -18.509 1.00 0.00 ? ? ? ? ? 5 SER A HA 12 ATOM 25345 H HB2 . SER A 1 5 ? -6.493 5.676 -17.998 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 12 ATOM 25346 H HB3 . SER A 1 5 ? -7.041 5.961 -16.358 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 12 ATOM 25347 H HG . SER A 1 5 ? -7.066 3.644 -17.677 1.00 0.00 ? ? ? ? ? 5 SER A HG 12 ATOM 25348 N N . SER A 1 6 ? -10.473 6.517 -16.497 1.00 0.00 ? ? ? ? ? 6 SER A N 12 ATOM 25349 C CA . SER A 1 6 ? -11.338 6.984 -15.427 1.00 0.00 ? ? ? ? ? 6 SER A CA 12 ATOM 25350 C C . SER A 1 6 ? -10.533 7.149 -14.137 1.00 0.00 ? ? ? ? ? 6 SER A C 12 ATOM 25351 O O . SER A 1 6 ? -9.531 6.465 -13.934 1.00 0.00 ? ? ? ? ? 6 SER A O 12 ATOM 25352 C CB . SER A 1 6 ? -12.507 6.021 -15.204 1.00 0.00 ? ? ? ? ? 6 SER A CB 12 ATOM 25353 O OG . SER A 1 6 ? -12.062 4.689 -14.963 1.00 0.00 ? ? ? ? ? 6 SER A OG 12 ATOM 25354 H H . SER A 1 6 ? -10.843 5.765 -17.042 1.00 0.00 ? ? ? ? ? 6 SER A H 12 ATOM 25355 H HA . SER A 1 6 ? -11.721 7.947 -15.766 1.00 0.00 ? ? ? ? ? 6 SER A HA 12 ATOM 25356 H HB2 . SER A 1 6 ? -13.102 6.364 -14.358 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 12 ATOM 25357 H HB3 . SER A 1 6 ? -13.158 6.034 -16.078 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 12 ATOM 25358 H HG . SER A 1 6 ? -11.433 4.674 -14.187 1.00 0.00 ? ? ? ? ? 6 SER A HG 12 ATOM 25359 N N . GLY A 1 7 ? -11.002 8.061 -13.298 1.00 0.00 ? ? ? ? ? 7 GLY A N 12 ATOM 25360 C CA . GLY A 1 7 ? -10.338 8.325 -12.032 1.00 0.00 ? ? ? ? ? 7 GLY A CA 12 ATOM 25361 C C . GLY A 1 7 ? -8.978 8.990 -12.255 1.00 0.00 ? ? ? ? ? 7 GLY A C 12 ATOM 25362 O O . GLY A 1 7 ? -8.782 9.695 -13.244 1.00 0.00 ? ? ? ? ? 7 GLY A O 12 ATOM 25363 H H . GLY A 1 7 ? -11.818 8.613 -13.470 1.00 0.00 ? ? ? ? ? 7 GLY A H 12 ATOM 25364 H HA2 . GLY A 1 7 ? -10.965 8.969 -11.416 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 12 ATOM 25365 H HA3 . GLY A 1 7 ? -10.205 7.392 -11.486 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 12 ATOM 25366 N N . LYS A 1 8 ? -8.074 8.742 -11.319 1.00 0.00 ? ? ? ? ? 8 LYS A N 12 ATOM 25367 C CA . LYS A 1 8 ? -6.738 9.308 -11.401 1.00 0.00 ? ? ? ? ? 8 LYS A CA 12 ATOM 25368 C C . LYS A 1 8 ? -5.763 8.235 -11.890 1.00 0.00 ? ? ? ? ? 8 LYS A C 12 ATOM 25369 O O . LYS A 1 8 ? -5.327 7.386 -11.114 1.00 0.00 ? ? ? ? ? 8 LYS A O 12 ATOM 25370 C CB . LYS A 1 8 ? -6.340 9.936 -10.063 1.00 0.00 ? ? ? ? ? 8 LYS A CB 12 ATOM 25371 C CG . LYS A 1 8 ? -6.578 11.447 -10.075 1.00 0.00 ? ? ? ? ? 8 LYS A CG 12 ATOM 25372 C CD . LYS A 1 8 ? -7.413 11.880 -8.868 1.00 0.00 ? ? ? ? ? 8 LYS A CD 12 ATOM 25373 C CE . LYS A 1 8 ? -8.244 13.123 -9.193 1.00 0.00 ? ? ? ? ? 8 LYS A CE 12 ATOM 25374 N NZ . LYS A 1 8 ? -8.541 13.885 -7.960 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 12 ATOM 25375 H H . LYS A 1 8 ? -8.241 8.167 -10.518 1.00 0.00 ? ? ? ? ? 8 LYS A H 12 ATOM 25376 H HA . LYS A 1 8 ? -6.767 10.110 -12.137 1.00 0.00 ? ? ? ? ? 8 LYS A HA 12 ATOM 25377 H HB2 . LYS A 1 8 ? -6.914 9.480 -9.257 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 12 ATOM 25378 H HB3 . LYS A 1 8 ? -5.288 9.732 -9.860 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 12 ATOM 25379 H HG2 . LYS A 1 8 ? -5.622 11.970 -10.066 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 12 ATOM 25380 H HG3 . LYS A 1 8 ? -7.088 11.731 -10.995 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 12 ATOM 25381 H HD2 . LYS A 1 8 ? -8.073 11.066 -8.567 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 12 ATOM 25382 H HD3 . LYS A 1 8 ? -6.757 12.087 -8.023 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 12 ATOM 25383 H HE2 . LYS A 1 8 ? -7.703 13.755 -9.897 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 12 ATOM 25384 H HE3 . LYS A 1 8 ? -9.174 12.829 -9.679 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 12 ATOM 25385 H HZ1 . LYS A 1 8 ? -9.413 14.362 -8.065 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 12 ATOM 25386 H HZ2 . LYS A 1 8 ? -8.597 13.256 -7.185 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 12 ATOM 25387 H HZ3 . LYS A 1 8 ? -7.814 14.551 -7.797 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 12 ATOM 25388 N N . LYS A 1 9 ? -5.450 8.308 -13.176 1.00 0.00 ? ? ? ? ? 9 LYS A N 12 ATOM 25389 C CA . LYS A 1 9 ? -4.535 7.354 -13.778 1.00 0.00 ? ? ? ? ? 9 LYS A CA 12 ATOM 25390 C C . LYS A 1 9 ? -5.074 5.937 -13.572 1.00 0.00 ? ? ? ? ? 9 LYS A C 12 ATOM 25391 O O . LYS A 1 9 ? -5.957 5.719 -12.744 1.00 0.00 ? ? ? ? ? 9 LYS A O 12 ATOM 25392 C CB . LYS A 1 9 ? -3.118 7.557 -13.240 1.00 0.00 ? ? ? ? ? 9 LYS A CB 12 ATOM 25393 C CG . LYS A 1 9 ? -2.313 8.488 -14.149 1.00 0.00 ? ? ? ? ? 9 LYS A CG 12 ATOM 25394 C CD . LYS A 1 9 ? -2.202 9.887 -13.539 1.00 0.00 ? ? ? ? ? 9 LYS A CD 12 ATOM 25395 C CE . LYS A 1 9 ? -3.463 10.708 -13.815 1.00 0.00 ? ? ? ? ? 9 LYS A CE 12 ATOM 25396 N NZ . LYS A 1 9 ? -3.117 11.979 -14.490 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 12 ATOM 25397 H H . LYS A 1 9 ? -5.809 9.002 -13.800 1.00 0.00 ? ? ? ? ? 9 LYS A H 12 ATOM 25398 H HA . LYS A 1 9 ? -4.506 7.560 -14.848 1.00 0.00 ? ? ? ? ? 9 LYS A HA 12 ATOM 25399 H HB2 . LYS A 1 9 ? -3.163 7.974 -12.234 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 12 ATOM 25400 H HB3 . LYS A 1 9 ? -2.613 6.594 -13.162 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 12 ATOM 25401 H HG2 . LYS A 1 9 ? -1.317 8.076 -14.307 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 12 ATOM 25402 H HG3 . LYS A 1 9 ? -2.792 8.551 -15.126 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 12 ATOM 25403 H HD2 . LYS A 1 9 ? -2.044 9.807 -12.464 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 12 ATOM 25404 H HD3 . LYS A 1 9 ? -1.333 10.399 -13.952 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 12 ATOM 25405 H HE2 . LYS A 1 9 ? -4.149 10.133 -14.438 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 12 ATOM 25406 H HE3 . LYS A 1 9 ? -3.981 10.916 -12.879 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 12 ATOM 25407 H HZ1 . LYS A 1 9 ? -2.139 12.158 -14.382 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 12 ATOM 25408 H HZ2 . LYS A 1 9 ? -3.337 11.910 -15.463 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 12 ATOM 25409 H HZ3 . LYS A 1 9 ? -3.641 12.726 -14.082 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 12 ATOM 25410 N N . PRO A 1 10 ? -4.506 4.985 -14.360 1.00 0.00 ? ? ? ? ? 10 PRO A N 12 ATOM 25411 C CA . PRO A 1 10 ? -4.920 3.595 -14.273 1.00 0.00 ? ? ? ? ? 10 PRO A CA 12 ATOM 25412 C C . PRO A 1 10 ? -4.360 2.935 -13.011 1.00 0.00 ? ? ? ? ? 10 PRO A C 12 ATOM 25413 O O . PRO A 1 10 ? -3.321 3.349 -12.498 1.00 0.00 ? ? ? ? ? 10 PRO A O 12 ATOM 25414 C CB . PRO A 1 10 ? -4.415 2.953 -15.554 1.00 0.00 ? ? ? ? ? 10 PRO A CB 12 ATOM 25415 C CG . PRO A 1 10 ? -3.342 3.884 -16.093 1.00 0.00 ? ? ? ? ? 10 PRO A CG 12 ATOM 25416 C CD . PRO A 1 10 ? -3.458 5.206 -15.352 1.00 0.00 ? ? ? ? ? 10 PRO A CD 12 ATOM 25417 H HA . PRO A 1 10 ? -5.915 3.534 -14.194 1.00 0.00 ? ? ? ? ? 10 PRO A HA 12 ATOM 25418 H HB2 . PRO A 1 10 ? -4.009 1.960 -15.360 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 12 ATOM 25419 H HB3 . PRO A 1 10 ? -5.224 2.830 -16.275 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 12 ATOM 25420 H HG2 . PRO A 1 10 ? -2.352 3.451 -15.948 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 12 ATOM 25421 H HG3 . PRO A 1 10 ? -3.470 4.034 -17.165 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 12 ATOM 25422 H HD2 . PRO A 1 10 ? -2.515 5.479 -14.878 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 12 ATOM 25423 H HD3 . PRO A 1 10 ? -3.719 6.019 -16.031 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 12 ATOM 25424 N N . LEU A 1 11 ? -5.072 1.918 -12.548 1.00 0.00 ? ? ? ? ? 11 LEU A N 12 ATOM 25425 C CA . LEU A 1 11 ? -4.658 1.196 -11.357 1.00 0.00 ? ? ? ? ? 11 LEU A CA 12 ATOM 25426 C C . LEU A 1 11 ? -3.388 0.400 -11.663 1.00 0.00 ? ? ? ? ? 11 LEU A C 12 ATOM 25427 O O . LEU A 1 11 ? -3.460 -0.735 -12.132 1.00 0.00 ? ? ? ? ? 11 LEU A O 12 ATOM 25428 C CB . LEU A 1 11 ? -5.808 0.338 -10.824 1.00 0.00 ? ? ? ? ? 11 LEU A CB 12 ATOM 25429 C CG . LEU A 1 11 ? -6.189 0.562 -9.360 1.00 0.00 ? ? ? ? ? 11 LEU A CG 12 ATOM 25430 C CD1 . LEU A 1 11 ? -6.982 1.860 -9.192 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 12 ATOM 25431 C CD2 . LEU A 1 11 ? -6.941 -0.646 -8.798 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 12 ATOM 25432 H H . LEU A 1 11 ? -5.915 1.587 -12.972 1.00 0.00 ? ? ? ? ? 11 LEU A H 12 ATOM 25433 H HA . LEU A 1 11 ? -4.426 1.936 -10.591 1.00 0.00 ? ? ? ? ? 11 LEU A HA 12 ATOM 25434 H HB2 . LEU A 1 11 ? -6.688 0.522 -11.440 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 12 ATOM 25435 H HB3 . LEU A 1 11 ? -5.542 -0.711 -10.954 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 12 ATOM 25436 H HG . LEU A 1 11 ? -5.272 0.668 -8.780 1.00 0.00 ? ? ? ? ? 11 LEU A HG 12 ATOM 25437 H HD11 . LEU A 1 11 ? -7.887 1.661 -8.617 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 12 ATOM 25438 H HD12 . LEU A 1 11 ? -6.371 2.593 -8.665 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 12 ATOM 25439 H HD13 . LEU A 1 11 ? -7.253 2.250 -10.173 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 12 ATOM 25440 H HD21 . LEU A 1 11 ? -7.516 -1.119 -9.594 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 12 ATOM 25441 H HD22 . LEU A 1 11 ? -6.227 -1.362 -8.391 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 12 ATOM 25442 H HD23 . LEU A 1 11 ? -7.616 -0.318 -8.008 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 12 ATOM 25443 N N . SER A 1 12 ? -2.254 1.027 -11.386 1.00 0.00 ? ? ? ? ? 12 SER A N 12 ATOM 25444 C CA . SER A 1 12 ? -0.970 0.391 -11.626 1.00 0.00 ? ? ? ? ? 12 SER A CA 12 ATOM 25445 C C . SER A 1 12 ? -0.510 -0.352 -10.370 1.00 0.00 ? ? ? ? ? 12 SER A C 12 ATOM 25446 O O . SER A 1 12 ? -0.508 0.213 -9.277 1.00 0.00 ? ? ? ? ? 12 SER A O 12 ATOM 25447 C CB . SER A 1 12 ? 0.083 1.418 -12.050 1.00 0.00 ? ? ? ? ? 12 SER A CB 12 ATOM 25448 O OG . SER A 1 12 ? -0.466 2.429 -12.890 1.00 0.00 ? ? ? ? ? 12 SER A OG 12 ATOM 25449 H H . SER A 1 12 ? -2.204 1.950 -11.005 1.00 0.00 ? ? ? ? ? 12 SER A H 12 ATOM 25450 H HA . SER A 1 12 ? -1.142 -0.309 -12.443 1.00 0.00 ? ? ? ? ? 12 SER A HA 12 ATOM 25451 H HB2 . SER A 1 12 ? 0.516 1.880 -11.162 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 12 ATOM 25452 H HB3 . SER A 1 12 ? 0.893 0.912 -12.573 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 12 ATOM 25453 H HG . SER A 1 12 ? 0.262 2.871 -13.415 1.00 0.00 ? ? ? ? ? 12 SER A HG 12 ATOM 25454 N N . VAL A 1 13 ? -0.133 -1.606 -10.568 1.00 0.00 ? ? ? ? ? 13 VAL A N 12 ATOM 25455 C CA . VAL A 1 13 ? 0.327 -2.432 -9.465 1.00 0.00 ? ? ? ? ? 13 VAL A CA 12 ATOM 25456 C C . VAL A 1 13 ? 1.736 -2.945 -9.770 1.00 0.00 ? ? ? ? ? 13 VAL A C 12 ATOM 25457 O O . VAL A 1 13 ? 2.042 -3.287 -10.911 1.00 0.00 ? ? ? ? ? 13 VAL A O 12 ATOM 25458 C CB . VAL A 1 13 ? -0.675 -3.558 -9.201 1.00 0.00 ? ? ? ? ? 13 VAL A CB 12 ATOM 25459 C CG1 . VAL A 1 13 ? -2.043 -3.227 -9.802 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 12 ATOM 25460 C CG2 . VAL A 1 13 ? -0.151 -4.894 -9.733 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 12 ATOM 25461 H H . VAL A 1 13 ? -0.138 -2.058 -11.460 1.00 0.00 ? ? ? ? ? 13 VAL A H 12 ATOM 25462 H HA . VAL A 1 13 ? 0.367 -1.802 -8.576 1.00 0.00 ? ? ? ? ? 13 VAL A HA 12 ATOM 25463 H HB . VAL A 1 13 ? -0.797 -3.652 -8.122 1.00 0.00 ? ? ? ? ? 13 VAL A HB 12 ATOM 25464 H HG11 . VAL A 1 13 ? -2.208 -2.151 -9.756 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 12 ATOM 25465 H HG12 . VAL A 1 13 ? -2.072 -3.556 -10.841 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 12 ATOM 25466 H HG13 . VAL A 1 13 ? -2.821 -3.739 -9.236 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 12 ATOM 25467 H HG21 . VAL A 1 13 ? 0.502 -5.350 -8.989 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 12 ATOM 25468 H HG22 . VAL A 1 13 ? -0.991 -5.559 -9.936 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 12 ATOM 25469 H HG23 . VAL A 1 13 ? 0.409 -4.724 -10.652 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 12 ATOM 25470 N N . PHE A 1 14 ? 2.556 -2.982 -8.730 1.00 0.00 ? ? ? ? ? 14 PHE A N 12 ATOM 25471 C CA . PHE A 1 14 ? 3.925 -3.447 -8.872 1.00 0.00 ? ? ? ? ? 14 PHE A CA 12 ATOM 25472 C C . PHE A 1 14 ? 3.987 -4.976 -8.879 1.00 0.00 ? ? ? ? ? 14 PHE A C 12 ATOM 25473 O O . PHE A 1 14 ? 4.014 -5.604 -7.822 1.00 0.00 ? ? ? ? ? 14 PHE A O 12 ATOM 25474 C CB . PHE A 1 14 ? 4.703 -2.922 -7.664 1.00 0.00 ? ? ? ? ? 14 PHE A CB 12 ATOM 25475 C CG . PHE A 1 14 ? 6.020 -3.657 -7.406 1.00 0.00 ? ? ? ? ? 14 PHE A CG 12 ATOM 25476 C CD1 . PHE A 1 14 ? 6.189 -4.366 -6.258 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 12 ATOM 25477 C CD2 . PHE A 1 14 ? 7.022 -3.600 -8.324 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 12 ATOM 25478 C CE1 . PHE A 1 14 ? 7.411 -5.048 -6.018 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 12 ATOM 25479 C CE2 . PHE A 1 14 ? 8.244 -4.282 -8.084 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 12 ATOM 25480 C CZ . PHE A 1 14 ? 8.413 -4.992 -6.936 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 12 ATOM 25481 H H . PHE A 1 14 ? 2.298 -2.702 -7.805 1.00 0.00 ? ? ? ? ? 14 PHE A H 12 ATOM 25482 H HA . PHE A 1 14 ? 4.299 -3.066 -9.823 1.00 0.00 ? ? ? ? ? 14 PHE A HA 12 ATOM 25483 H HB2 . PHE A 1 14 ? 4.913 -1.863 -7.813 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 12 ATOM 25484 H HB3 . PHE A 1 14 ? 4.075 -3.001 -6.777 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 12 ATOM 25485 H HD1 . PHE A 1 14 ? 5.386 -4.412 -5.522 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 12 ATOM 25486 H HD2 . PHE A 1 14 ? 6.887 -3.031 -9.244 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 12 ATOM 25487 H HE1 . PHE A 1 14 ? 7.546 -5.617 -5.098 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 12 ATOM 25488 H HE2 . PHE A 1 14 ? 9.047 -4.237 -8.819 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 12 ATOM 25489 H HZ . PHE A 1 14 ? 9.351 -5.515 -6.751 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 12 ATOM 25490 N N . LYS A 1 15 ? 4.007 -5.530 -10.082 1.00 0.00 ? ? ? ? ? 15 LYS A N 12 ATOM 25491 C CA . LYS A 1 15 ? 4.066 -6.973 -10.240 1.00 0.00 ? ? ? ? ? 15 LYS A CA 12 ATOM 25492 C C . LYS A 1 15 ? 5.245 -7.523 -9.435 1.00 0.00 ? ? ? ? ? 15 LYS A C 12 ATOM 25493 O O . LYS A 1 15 ? 6.384 -7.492 -9.897 1.00 0.00 ? ? ? ? ? 15 LYS A O 12 ATOM 25494 C CB . LYS A 1 15 ? 4.105 -7.349 -11.723 1.00 0.00 ? ? ? ? ? 15 LYS A CB 12 ATOM 25495 C CG . LYS A 1 15 ? 2.712 -7.733 -12.228 1.00 0.00 ? ? ? ? ? 15 LYS A CG 12 ATOM 25496 C CD . LYS A 1 15 ? 1.800 -6.508 -12.306 1.00 0.00 ? ? ? ? ? 15 LYS A CD 12 ATOM 25497 C CE . LYS A 1 15 ? 0.338 -6.897 -12.077 1.00 0.00 ? ? ? ? ? 15 LYS A CE 12 ATOM 25498 N NZ . LYS A 1 15 ? -0.147 -7.761 -13.176 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 12 ATOM 25499 H H . LYS A 1 15 ? 3.985 -5.012 -10.937 1.00 0.00 ? ? ? ? ? 15 LYS A H 12 ATOM 25500 H HA . LYS A 1 15 ? 3.144 -7.385 -9.828 1.00 0.00 ? ? ? ? ? 15 LYS A HA 12 ATOM 25501 H HB2 . LYS A 1 15 ? 4.488 -6.510 -12.304 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 12 ATOM 25502 H HB3 . LYS A 1 15 ? 4.792 -8.181 -11.873 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 12 ATOM 25503 H HG2 . LYS A 1 15 ? 2.794 -8.194 -13.213 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 12 ATOM 25504 H HG3 . LYS A 1 15 ? 2.273 -8.476 -11.563 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 12 ATOM 25505 H HD2 . LYS A 1 15 ? 2.106 -5.774 -11.560 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 12 ATOM 25506 H HD3 . LYS A 1 15 ? 1.905 -6.033 -13.282 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 12 ATOM 25507 H HE2 . LYS A 1 15 ? 0.240 -7.419 -11.125 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 12 ATOM 25508 H HE3 . LYS A 1 15 ? -0.278 -6.000 -12.013 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 12 ATOM 25509 H HZ1 . LYS A 1 15 ? 0.428 -8.577 -13.236 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 12 ATOM 25510 H HZ2 . LYS A 1 15 ? -1.092 -8.032 -12.995 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 12 ATOM 25511 H HZ3 . LYS A 1 15 ? -0.103 -7.258 -14.039 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 12 ATOM 25512 N N . GLY A 1 16 ? 4.930 -8.013 -8.245 1.00 0.00 ? ? ? ? ? 16 GLY A N 12 ATOM 25513 C CA . GLY A 1 16 ? 5.950 -8.569 -7.372 1.00 0.00 ? ? ? ? ? 16 GLY A CA 12 ATOM 25514 C C . GLY A 1 16 ? 6.174 -10.054 -7.666 1.00 0.00 ? ? ? ? ? 16 GLY A C 12 ATOM 25515 O O . GLY A 1 16 ? 5.299 -10.721 -8.216 1.00 0.00 ? ? ? ? ? 16 GLY A O 12 ATOM 25516 H H . GLY A 1 16 ? 4.001 -8.035 -7.877 1.00 0.00 ? ? ? ? ? 16 GLY A H 12 ATOM 25517 H HA2 . GLY A 1 16 ? 6.884 -8.023 -7.504 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 12 ATOM 25518 H HA3 . GLY A 1 16 ? 5.651 -8.442 -6.331 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 12 ATOM 25519 N N . PRO A 1 17 ? 7.383 -10.540 -7.278 1.00 0.00 ? ? ? ? ? 17 PRO A N 12 ATOM 25520 C CA . PRO A 1 17 ? 7.734 -11.934 -7.494 1.00 0.00 ? ? ? ? ? 17 PRO A CA 12 ATOM 25521 C C . PRO A 1 17 ? 7.010 -12.843 -6.499 1.00 0.00 ? ? ? ? ? 17 PRO A C 12 ATOM 25522 O O . PRO A 1 17 ? 6.894 -14.046 -6.723 1.00 0.00 ? ? ? ? ? 17 PRO A O 12 ATOM 25523 C CB . PRO A 1 17 ? 9.247 -11.985 -7.354 1.00 0.00 ? ? ? ? ? 17 PRO A CB 12 ATOM 25524 C CG . PRO A 1 17 ? 9.639 -10.720 -6.608 1.00 0.00 ? ? ? ? ? 17 PRO A CG 12 ATOM 25525 C CD . PRO A 1 17 ? 8.445 -9.780 -6.624 1.00 0.00 ? ? ? ? ? 17 PRO A CD 12 ATOM 25526 H HA . PRO A 1 17 ? 7.436 -12.230 -8.402 1.00 0.00 ? ? ? ? ? 17 PRO A HA 12 ATOM 25527 H HB2 . PRO A 1 17 ? 9.558 -12.874 -6.805 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 12 ATOM 25528 H HB3 . PRO A 1 17 ? 9.729 -12.029 -8.330 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 12 ATOM 25529 H HG2 . PRO A 1 17 ? 9.927 -10.954 -5.584 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 12 ATOM 25530 H HG3 . PRO A 1 17 ? 10.501 -10.250 -7.082 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 12 ATOM 25531 H HD2 . PRO A 1 17 ? 8.158 -9.487 -5.614 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 12 ATOM 25532 H HD3 . PRO A 1 17 ? 8.669 -8.864 -7.170 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 12 ATOM 25533 N N . LEU A 1 18 ? 6.541 -12.231 -5.421 1.00 0.00 ? ? ? ? ? 18 LEU A N 12 ATOM 25534 C CA . LEU A 1 18 ? 5.831 -12.970 -4.391 1.00 0.00 ? ? ? ? ? 18 LEU A CA 12 ATOM 25535 C C . LEU A 1 18 ? 4.449 -12.349 -4.185 1.00 0.00 ? ? ? ? ? 18 LEU A C 12 ATOM 25536 O O . LEU A 1 18 ? 3.445 -12.892 -4.643 1.00 0.00 ? ? ? ? ? 18 LEU A O 12 ATOM 25537 C CB . LEU A 1 18 ? 6.668 -13.046 -3.113 1.00 0.00 ? ? ? ? ? 18 LEU A CB 12 ATOM 25538 C CG . LEU A 1 18 ? 8.184 -13.123 -3.307 1.00 0.00 ? ? ? ? ? 18 LEU A CG 12 ATOM 25539 C CD1 . LEU A 1 18 ? 8.919 -12.867 -1.990 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 12 ATOM 25540 C CD2 . LEU A 1 18 ? 8.589 -14.456 -3.940 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 12 ATOM 25541 H H . LEU A 1 18 ? 6.640 -11.252 -5.247 1.00 0.00 ? ? ? ? ? 18 LEU A H 12 ATOM 25542 H HA . LEU A 1 18 ? 5.701 -13.991 -4.752 1.00 0.00 ? ? ? ? ? 18 LEU A HA 12 ATOM 25543 H HB2 . LEU A 1 18 ? 6.444 -12.171 -2.503 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 12 ATOM 25544 H HB3 . LEU A 1 18 ? 6.350 -13.920 -2.545 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 12 ATOM 25545 H HG . LEU A 1 18 ? 8.480 -12.335 -4.000 1.00 0.00 ? ? ? ? ? 18 LEU A HG 12 ATOM 25546 H HD11 . LEU A 1 18 ? 9.054 -13.809 -1.460 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 12 ATOM 25547 H HD12 . LEU A 1 18 ? 9.894 -12.424 -2.198 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 12 ATOM 25548 H HD13 . LEU A 1 18 ? 8.335 -12.183 -1.375 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 12 ATOM 25549 H HD21 . LEU A 1 18 ? 9.576 -14.359 -4.391 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 12 ATOM 25550 H HD22 . LEU A 1 18 ? 8.614 -15.229 -3.172 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 12 ATOM 25551 H HD23 . LEU A 1 18 ? 7.864 -14.729 -4.707 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 12 ATOM 25552 N N . LEU A 1 19 ? 4.441 -11.218 -3.494 1.00 0.00 ? ? ? ? ? 19 LEU A N 12 ATOM 25553 C CA . LEU A 1 19 ? 3.198 -10.516 -3.222 1.00 0.00 ? ? ? ? ? 19 LEU A CA 12 ATOM 25554 C C . LEU A 1 19 ? 3.145 -9.236 -4.058 1.00 0.00 ? ? ? ? ? 19 LEU A C 12 ATOM 25555 O O . LEU A 1 19 ? 4.114 -8.480 -4.103 1.00 0.00 ? ? ? ? ? 19 LEU A O 12 ATOM 25556 C CB . LEU A 1 19 ? 3.036 -10.276 -1.719 1.00 0.00 ? ? ? ? ? 19 LEU A CB 12 ATOM 25557 C CG . LEU A 1 19 ? 1.599 -10.244 -1.196 1.00 0.00 ? ? ? ? ? 19 LEU A CG 12 ATOM 25558 C CD1 . LEU A 1 19 ? 0.628 -9.793 -2.289 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 12 ATOM 25559 C CD2 . LEU A 1 19 ? 1.202 -11.595 -0.598 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 12 ATOM 25560 H H . LEU A 1 19 ? 5.261 -10.782 -3.125 1.00 0.00 ? ? ? ? ? 19 LEU A H 12 ATOM 25561 H HA . LEU A 1 19 ? 2.380 -11.166 -3.534 1.00 0.00 ? ? ? ? ? 19 LEU A HA 12 ATOM 25562 H HB2 . LEU A 1 19 ? 3.578 -11.058 -1.186 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 12 ATOM 25563 H HB3 . LEU A 1 19 ? 3.515 -9.329 -1.469 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 12 ATOM 25564 H HG . LEU A 1 19 ? 1.544 -9.508 -0.393 1.00 0.00 ? ? ? ? ? 19 LEU A HG 12 ATOM 25565 H HD11 . LEU A 1 19 ? -0.366 -9.660 -1.860 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 12 ATOM 25566 H HD12 . LEU A 1 19 ? 0.970 -8.849 -2.712 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 12 ATOM 25567 H HD13 . LEU A 1 19 ? 0.587 -10.549 -3.073 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 12 ATOM 25568 H HD21 . LEU A 1 19 ? 0.157 -11.802 -0.830 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 12 ATOM 25569 H HD22 . LEU A 1 19 ? 1.831 -12.378 -1.021 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 12 ATOM 25570 H HD23 . LEU A 1 19 ? 1.335 -11.567 0.484 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 12 ATOM 25571 N N . HIS A 1 20 ? 2.004 -9.033 -4.700 1.00 0.00 ? ? ? ? ? 20 HIS A N 12 ATOM 25572 C CA . HIS A 1 20 ? 1.813 -7.857 -5.532 1.00 0.00 ? ? ? ? ? 20 HIS A CA 12 ATOM 25573 C C . HIS A 1 20 ? 1.512 -6.645 -4.648 1.00 0.00 ? ? ? ? ? 20 HIS A C 12 ATOM 25574 O O . HIS A 1 20 ? 1.064 -6.797 -3.512 1.00 0.00 ? ? ? ? ? 20 HIS A O 12 ATOM 25575 C CB . HIS A 1 20 ? 0.731 -8.106 -6.584 1.00 0.00 ? ? ? ? ? 20 HIS A CB 12 ATOM 25576 C CG . HIS A 1 20 ? 1.218 -8.856 -7.801 1.00 0.00 ? ? ? ? ? 20 HIS A CG 12 ATOM 25577 N ND1 . HIS A 1 20 ? 0.522 -8.877 -8.997 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 12 ATOM 25578 C CD2 . HIS A 1 20 ? 2.339 -9.608 -7.995 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 12 ATOM 25579 C CE1 . HIS A 1 20 ? 1.202 -9.613 -9.864 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 12 ATOM 25580 N NE2 . HIS A 1 20 ? 2.328 -10.066 -9.241 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 12 ATOM 25581 H H . HIS A 1 20 ? 1.221 -9.653 -4.658 1.00 0.00 ? ? ? ? ? 20 HIS A H 12 ATOM 25582 H HA . HIS A 1 20 ? 2.754 -7.689 -6.056 1.00 0.00 ? ? ? ? ? 20 HIS A HA 12 ATOM 25583 H HB2 . HIS A 1 20 ? -0.084 -8.668 -6.127 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 12 ATOM 25584 H HB3 . HIS A 1 20 ? 0.319 -7.148 -6.901 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 12 ATOM 25585 H HD1 . HIS A 1 20 ? -0.347 -8.416 -9.176 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 12 ATOM 25586 H HD2 . HIS A 1 20 ? 3.113 -9.801 -7.252 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 12 ATOM 25587 H HE1 . HIS A 1 20 ? 0.913 -9.820 -10.894 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 12 ATOM 25588 N N . ILE A 1 21 ? 1.771 -5.470 -5.201 1.00 0.00 ? ? ? ? ? 21 ILE A N 12 ATOM 25589 C CA . ILE A 1 21 ? 1.533 -4.233 -4.477 1.00 0.00 ? ? ? ? ? 21 ILE A CA 12 ATOM 25590 C C . ILE A 1 21 ? 0.636 -3.320 -5.315 1.00 0.00 ? ? ? ? ? 21 ILE A C 12 ATOM 25591 O O . ILE A 1 21 ? 0.720 -3.319 -6.543 1.00 0.00 ? ? ? ? ? 21 ILE A O 12 ATOM 25592 C CB . ILE A 1 21 ? 2.860 -3.587 -4.070 1.00 0.00 ? ? ? ? ? 21 ILE A CB 12 ATOM 25593 C CG1 . ILE A 1 21 ? 3.845 -4.637 -3.552 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 12 ATOM 25594 C CG2 . ILE A 1 21 ? 2.634 -2.463 -3.057 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 12 ATOM 25595 C CD1 . ILE A 1 21 ? 3.543 -5.001 -2.097 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 12 ATOM 25596 H H . ILE A 1 21 ? 2.136 -5.355 -6.125 1.00 0.00 ? ? ? ? ? 21 ILE A H 12 ATOM 25597 H HA . ILE A 1 21 ? 1.005 -4.488 -3.559 1.00 0.00 ? ? ? ? ? 21 ILE A HA 12 ATOM 25598 H HB . ILE A 1 21 ? 3.306 -3.136 -4.957 1.00 0.00 ? ? ? ? ? 21 ILE A HB 12 ATOM 25599 H HG12 . ILE A 1 21 ? 3.789 -5.531 -4.174 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 12 ATOM 25600 H HG13 . ILE A 1 21 ? 4.863 -4.256 -3.632 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 12 ATOM 25601 H HG21 . ILE A 1 21 ? 3.515 -2.364 -2.422 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 12 ATOM 25602 H HG22 . ILE A 1 21 ? 2.461 -1.526 -3.587 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 12 ATOM 25603 H HG23 . ILE A 1 21 ? 1.766 -2.698 -2.441 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 12 ATOM 25604 H HD11 . ILE A 1 21 ? 2.643 -5.615 -2.055 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 12 ATOM 25605 H HD12 . ILE A 1 21 ? 4.382 -5.558 -1.680 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 12 ATOM 25606 H HD13 . ILE A 1 21 ? 3.388 -4.090 -1.519 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 12 ATOM 25607 N N . SER A 1 22 ? -0.202 -2.566 -4.619 1.00 0.00 ? ? ? ? ? 22 SER A N 12 ATOM 25608 C CA . SER A 1 22 ? -1.114 -1.651 -5.285 1.00 0.00 ? ? ? ? ? 22 SER A CA 12 ATOM 25609 C C . SER A 1 22 ? -1.553 -0.553 -4.314 1.00 0.00 ? ? ? ? ? 22 SER A C 12 ATOM 25610 O O . SER A 1 22 ? -2.022 -0.842 -3.215 1.00 0.00 ? ? ? ? ? 22 SER A O 12 ATOM 25611 C CB . SER A 1 22 ? -2.334 -2.392 -5.835 1.00 0.00 ? ? ? ? ? 22 SER A CB 12 ATOM 25612 O OG . SER A 1 22 ? -2.898 -1.728 -6.963 1.00 0.00 ? ? ? ? ? 22 SER A OG 12 ATOM 25613 H H . SER A 1 22 ? -0.264 -2.574 -3.621 1.00 0.00 ? ? ? ? ? 22 SER A H 12 ATOM 25614 H HA . SER A 1 22 ? -0.544 -1.226 -6.111 1.00 0.00 ? ? ? ? ? 22 SER A HA 12 ATOM 25615 H HB2 . SER A 1 22 ? -2.046 -3.405 -6.117 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 12 ATOM 25616 H HB3 . SER A 1 22 ? -3.087 -2.481 -5.052 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 12 ATOM 25617 H HG . SER A 1 22 ? -2.240 -1.715 -7.716 1.00 0.00 ? ? ? ? ? 22 SER A HG 12 ATOM 25618 N N . PRO A 1 23 ? -1.380 0.718 -4.768 1.00 0.00 ? ? ? ? ? 23 PRO A N 12 ATOM 25619 C CA . PRO A 1 23 ? -0.817 0.973 -6.083 1.00 0.00 ? ? ? ? ? 23 PRO A CA 12 ATOM 25620 C C . PRO A 1 23 ? 0.693 0.729 -6.089 1.00 0.00 ? ? ? ? ? 23 PRO A C 12 ATOM 25621 O O . PRO A 1 23 ? 1.251 0.240 -5.108 1.00 0.00 ? ? ? ? ? 23 PRO A O 12 ATOM 25622 C CB . PRO A 1 23 ? -1.187 2.413 -6.396 1.00 0.00 ? ? ? ? ? 23 PRO A CB 12 ATOM 25623 C CG . PRO A 1 23 ? -1.537 3.054 -5.063 1.00 0.00 ? ? ? ? ? 23 PRO A CG 12 ATOM 25624 C CD . PRO A 1 23 ? -1.715 1.940 -4.044 1.00 0.00 ? ? ? ? ? 23 PRO A CD 12 ATOM 25625 H HA . PRO A 1 23 ? -1.200 0.337 -6.753 1.00 0.00 ? ? ? ? ? 23 PRO A HA 12 ATOM 25626 H HB2 . PRO A 1 23 ? -0.358 2.934 -6.874 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 12 ATOM 25627 H HB3 . PRO A 1 23 ? -2.031 2.459 -7.085 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 12 ATOM 25628 H HG2 . PRO A 1 23 ? -0.747 3.736 -4.748 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 12 ATOM 25629 H HG3 . PRO A 1 23 ? -2.450 3.642 -5.150 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 12 ATOM 25630 H HD2 . PRO A 1 23 ? -1.062 2.083 -3.183 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 12 ATOM 25631 H HD3 . PRO A 1 23 ? -2.738 1.909 -3.666 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 12 ATOM 25632 N N . ALA A 1 24 ? 1.313 1.080 -7.206 1.00 0.00 ? ? ? ? ? 24 ALA A N 12 ATOM 25633 C CA . ALA A 1 24 ? 2.748 0.905 -7.353 1.00 0.00 ? ? ? ? ? 24 ALA A CA 12 ATOM 25634 C C . ALA A 1 24 ? 3.474 1.923 -6.471 1.00 0.00 ? ? ? ? ? 24 ALA A C 12 ATOM 25635 O O . ALA A 1 24 ? 3.662 1.692 -5.277 1.00 0.00 ? ? ? ? ? 24 ALA A O 12 ATOM 25636 C CB . ALA A 1 24 ? 3.129 1.036 -8.829 1.00 0.00 ? ? ? ? ? 24 ALA A CB 12 ATOM 25637 H H . ALA A 1 24 ? 0.852 1.477 -8.000 1.00 0.00 ? ? ? ? ? 24 ALA A H 12 ATOM 25638 H HA . ALA A 1 24 ? 2.996 -0.100 -7.014 1.00 0.00 ? ? ? ? ? 24 ALA A HA 12 ATOM 25639 H HB1 . ALA A 1 24 ? 2.401 1.666 -9.339 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 12 ATOM 25640 H HB2 . ALA A 1 24 ? 4.119 1.485 -8.910 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 12 ATOM 25641 H HB3 . ALA A 1 24 ? 3.140 0.048 -9.290 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 12 ATOM 25642 N N . GLU A 1 25 ? 3.863 3.026 -7.093 1.00 0.00 ? ? ? ? ? 25 GLU A N 12 ATOM 25643 C CA . GLU A 1 25 ? 4.565 4.079 -6.379 1.00 0.00 ? ? ? ? ? 25 GLU A CA 12 ATOM 25644 C C . GLU A 1 25 ? 3.802 5.401 -6.498 1.00 0.00 ? ? ? ? ? 25 GLU A C 12 ATOM 25645 O O . GLU A 1 25 ? 4.366 6.411 -6.918 1.00 0.00 ? ? ? ? ? 25 GLU A O 12 ATOM 25646 C CB . GLU A 1 25 ? 5.999 4.226 -6.889 1.00 0.00 ? ? ? ? ? 25 GLU A CB 12 ATOM 25647 C CG . GLU A 1 25 ? 6.027 4.382 -8.411 1.00 0.00 ? ? ? ? ? 25 GLU A CG 12 ATOM 25648 C CD . GLU A 1 25 ? 6.796 3.232 -9.067 1.00 0.00 ? ? ? ? ? 25 GLU A CD 12 ATOM 25649 O OE1 . GLU A 1 25 ? 7.981 3.457 -9.394 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 12 ATOM 25650 O OE2 . GLU A 1 25 ? 6.181 2.156 -9.225 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 12 ATOM 25651 H H . GLU A 1 25 ? 3.706 3.206 -8.064 1.00 0.00 ? ? ? ? ? 25 GLU A H 12 ATOM 25652 H HA . GLU A 1 25 ? 4.587 3.758 -5.338 1.00 0.00 ? ? ? ? ? 25 GLU A HA 12 ATOM 25653 H HB2 . GLU A 1 25 ? 6.468 5.092 -6.423 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 12 ATOM 25654 H HB3 . GLU A 1 25 ? 6.584 3.353 -6.599 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 12 ATOM 25655 H HG2 . GLU A 1 25 ? 5.007 4.408 -8.796 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 12 ATOM 25656 H HG3 . GLU A 1 25 ? 6.491 5.332 -8.675 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 12 ATOM 25657 N N . GLU A 1 26 ? 2.533 5.351 -6.122 1.00 0.00 ? ? ? ? ? 26 GLU A N 12 ATOM 25658 C CA . GLU A 1 26 ? 1.688 6.531 -6.182 1.00 0.00 ? ? ? ? ? 26 GLU A CA 12 ATOM 25659 C C . GLU A 1 26 ? 0.427 6.325 -5.340 1.00 0.00 ? ? ? ? ? 26 GLU A C 12 ATOM 25660 O O . GLU A 1 26 ? -0.496 5.628 -5.757 1.00 0.00 ? ? ? ? ? 26 GLU A O 12 ATOM 25661 C CB . GLU A 1 26 ? 1.329 6.876 -7.629 1.00 0.00 ? ? ? ? ? 26 GLU A CB 12 ATOM 25662 C CG . GLU A 1 26 ? 0.425 5.804 -8.241 1.00 0.00 ? ? ? ? ? 26 GLU A CG 12 ATOM 25663 C CD . GLU A 1 26 ? 0.877 5.449 -9.659 1.00 0.00 ? ? ? ? ? 26 GLU A CD 12 ATOM 25664 O OE1 . GLU A 1 26 ? 0.594 6.262 -10.565 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 12 ATOM 25665 O OE2 . GLU A 1 26 ? 1.495 4.372 -9.805 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 12 ATOM 25666 H H . GLU A 1 26 ? 2.082 4.525 -5.783 1.00 0.00 ? ? ? ? ? 26 GLU A H 12 ATOM 25667 H HA . GLU A 1 26 ? 2.287 7.338 -5.761 1.00 0.00 ? ? ? ? ? 26 GLU A HA 12 ATOM 25668 H HB2 . GLU A 1 26 ? 0.827 7.843 -7.663 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 12 ATOM 25669 H HB3 . GLU A 1 26 ? 2.240 6.969 -8.221 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 12 ATOM 25670 H HG2 . GLU A 1 26 ? 0.440 4.911 -7.616 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 12 ATOM 25671 H HG3 . GLU A 1 26 ? -0.605 6.160 -8.262 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 12 ATOM 25672 N N . LEU A 1 27 ? 0.429 6.944 -4.168 1.00 0.00 ? ? ? ? ? 27 LEU A N 12 ATOM 25673 C CA . LEU A 1 27 ? -0.702 6.837 -3.263 1.00 0.00 ? ? ? ? ? 27 LEU A CA 12 ATOM 25674 C C . LEU A 1 27 ? -1.600 8.065 -3.430 1.00 0.00 ? ? ? ? ? 27 LEU A C 12 ATOM 25675 O O . LEU A 1 27 ? -1.110 9.188 -3.535 1.00 0.00 ? ? ? ? ? 27 LEU A O 12 ATOM 25676 C CB . LEU A 1 27 ? -0.221 6.618 -1.828 1.00 0.00 ? ? ? ? ? 27 LEU A CB 12 ATOM 25677 C CG . LEU A 1 27 ? -0.059 5.160 -1.390 1.00 0.00 ? ? ? ? ? 27 LEU A CG 12 ATOM 25678 C CD1 . LEU A 1 27 ? 0.707 5.066 -0.069 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 12 ATOM 25679 C CD2 . LEU A 1 27 ? -1.415 4.455 -1.319 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 12 ATOM 25680 H H . LEU A 1 27 ? 1.184 7.510 -3.836 1.00 0.00 ? ? ? ? ? 27 LEU A H 12 ATOM 25681 H HA . LEU A 1 27 ? -1.269 5.953 -3.552 1.00 0.00 ? ? ? ? ? 27 LEU A HA 12 ATOM 25682 H HB2 . LEU A 1 27 ? 0.738 7.122 -1.706 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 12 ATOM 25683 H HB3 . LEU A 1 27 ? -0.925 7.103 -1.151 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 12 ATOM 25684 H HG . LEU A 1 27 ? 0.534 4.642 -2.144 1.00 0.00 ? ? ? ? ? 27 LEU A HG 12 ATOM 25685 H HD11 . LEU A 1 27 ? 0.967 4.026 0.126 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 12 ATOM 25686 H HD12 . LEU A 1 27 ? 1.617 5.663 -0.133 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 12 ATOM 25687 H HD13 . LEU A 1 27 ? 0.082 5.443 0.740 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 12 ATOM 25688 H HD21 . LEU A 1 27 ? -1.337 3.470 -1.780 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 12 ATOM 25689 H HD22 . LEU A 1 27 ? -1.713 4.346 -0.276 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 12 ATOM 25690 H HD23 . LEU A 1 27 ? -2.161 5.047 -1.849 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 12 ATOM 25691 N N . TYR A 1 28 ? -2.900 7.809 -3.448 1.00 0.00 ? ? ? ? ? 28 TYR A N 12 ATOM 25692 C CA . TYR A 1 28 ? -3.871 8.879 -3.600 1.00 0.00 ? ? ? ? ? 28 TYR A CA 12 ATOM 25693 C C . TYR A 1 28 ? -4.958 8.789 -2.527 1.00 0.00 ? ? ? ? ? 28 TYR A C 12 ATOM 25694 O O . TYR A 1 28 ? -5.965 8.108 -2.714 1.00 0.00 ? ? ? ? ? 28 TYR A O 12 ATOM 25695 C CB . TYR A 1 28 ? -4.511 8.676 -4.975 1.00 0.00 ? ? ? ? ? 28 TYR A CB 12 ATOM 25696 C CG . TYR A 1 28 ? -3.876 9.515 -6.087 1.00 0.00 ? ? ? ? ? 28 TYR A CG 12 ATOM 25697 C CD1 . TYR A 1 28 ? -3.282 8.893 -7.166 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 12 ATOM 25698 C CD2 . TYR A 1 28 ? -3.897 10.892 -6.010 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 12 ATOM 25699 C CE1 . TYR A 1 28 ? -2.684 9.682 -8.212 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 12 ATOM 25700 C CE2 . TYR A 1 28 ? -3.299 11.681 -7.055 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 12 ATOM 25701 C CZ . TYR A 1 28 ? -2.722 11.037 -8.105 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 12 ATOM 25702 O OH . TYR A 1 28 ? -2.157 11.782 -9.093 1.00 0.00 ? ? ? ? ? 28 TYR A OH 12 ATOM 25703 H H . TYR A 1 28 ? -3.291 6.893 -3.363 1.00 0.00 ? ? ? ? ? 28 TYR A H 12 ATOM 25704 H HA . TYR A 1 28 ? -3.346 9.828 -3.495 1.00 0.00 ? ? ? ? ? 28 TYR A HA 12 ATOM 25705 H HB2 . TYR A 1 28 ? -4.442 7.622 -5.245 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 12 ATOM 25706 H HB3 . TYR A 1 28 ? -5.571 8.920 -4.911 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 12 ATOM 25707 H HD1 . TYR A 1 28 ? -3.265 7.804 -7.227 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 12 ATOM 25708 H HD2 . TYR A 1 28 ? -4.366 11.383 -5.157 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 12 ATOM 25709 H HE1 . TYR A 1 28 ? -2.211 9.203 -9.070 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 12 ATOM 25710 H HE2 . TYR A 1 28 ? -3.309 12.770 -7.007 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 12 ATOM 25711 H HH . TYR A 1 28 ? -1.221 11.473 -9.261 1.00 0.00 ? ? ? ? ? 28 TYR A HH 12 ATOM 25712 N N . PHE A 1 29 ? -4.718 9.487 -1.427 1.00 0.00 ? ? ? ? ? 29 PHE A N 12 ATOM 25713 C CA . PHE A 1 29 ? -5.664 9.494 -0.324 1.00 0.00 ? ? ? ? ? 29 PHE A CA 12 ATOM 25714 C C . PHE A 1 29 ? -6.927 10.277 -0.690 1.00 0.00 ? ? ? ? ? 29 PHE A C 12 ATOM 25715 O O . PHE A 1 29 ? -6.992 11.488 -0.485 1.00 0.00 ? ? ? ? ? 29 PHE A O 12 ATOM 25716 C CB . PHE A 1 29 ? -4.973 10.185 0.853 1.00 0.00 ? ? ? ? ? 29 PHE A CB 12 ATOM 25717 C CG . PHE A 1 29 ? -3.949 9.308 1.576 1.00 0.00 ? ? ? ? ? 29 PHE A CG 12 ATOM 25718 C CD1 . PHE A 1 29 ? -2.785 8.971 0.957 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 12 ATOM 25719 C CD2 . PHE A 1 29 ? -4.201 8.865 2.837 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 12 ATOM 25720 C CE1 . PHE A 1 29 ? -1.835 8.156 1.628 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 12 ATOM 25721 C CE2 . PHE A 1 29 ? -3.251 8.051 3.507 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 12 ATOM 25722 C CZ . PHE A 1 29 ? -2.087 7.714 2.888 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 12 ATOM 25723 H H . PHE A 1 29 ? -3.896 10.038 -1.283 1.00 0.00 ? ? ? ? ? 29 PHE A H 12 ATOM 25724 H HA . PHE A 1 29 ? -5.929 8.457 -0.118 1.00 0.00 ? ? ? ? ? 29 PHE A HA 12 ATOM 25725 H HB2 . PHE A 1 29 ? -4.475 11.085 0.492 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 12 ATOM 25726 H HB3 . PHE A 1 29 ? -5.730 10.506 1.569 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 12 ATOM 25727 H HD1 . PHE A 1 29 ? -2.583 9.325 -0.053 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 12 ATOM 25728 H HD2 . PHE A 1 29 ? -5.134 9.135 3.332 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 12 ATOM 25729 H HE1 . PHE A 1 29 ? -0.902 7.886 1.132 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 12 ATOM 25730 H HE2 . PHE A 1 29 ? -3.453 7.696 4.518 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 12 ATOM 25731 H HZ . PHE A 1 29 ? -1.358 7.089 3.403 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 12 ATOM 25732 N N . GLY A 1 30 ? -7.899 9.553 -1.225 1.00 0.00 ? ? ? ? ? 30 GLY A N 12 ATOM 25733 C CA . GLY A 1 30 ? -9.156 10.165 -1.622 1.00 0.00 ? ? ? ? ? 30 GLY A CA 12 ATOM 25734 C C . GLY A 1 30 ? -10.099 9.129 -2.238 1.00 0.00 ? ? ? ? ? 30 GLY A C 12 ATOM 25735 O O . GLY A 1 30 ? -9.736 8.445 -3.194 1.00 0.00 ? ? ? ? ? 30 GLY A O 12 ATOM 25736 H H . GLY A 1 30 ? -7.837 8.568 -1.389 1.00 0.00 ? ? ? ? ? 30 GLY A H 12 ATOM 25737 H HA2 . GLY A 1 30 ? -9.630 10.623 -0.755 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 12 ATOM 25738 H HA3 . GLY A 1 30 ? -8.966 10.962 -2.340 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 12 ATOM 25739 N N . SER A 1 31 ? -11.291 9.047 -1.666 1.00 0.00 ? ? ? ? ? 31 SER A N 12 ATOM 25740 C CA . SER A 1 31 ? -12.289 8.107 -2.147 1.00 0.00 ? ? ? ? ? 31 SER A CA 12 ATOM 25741 C C . SER A 1 31 ? -13.358 8.846 -2.955 1.00 0.00 ? ? ? ? ? 31 SER A C 12 ATOM 25742 O O . SER A 1 31 ? -13.469 10.068 -2.872 1.00 0.00 ? ? ? ? ? 31 SER A O 12 ATOM 25743 C CB . SER A 1 31 ? -12.932 7.345 -0.987 1.00 0.00 ? ? ? ? ? 31 SER A CB 12 ATOM 25744 O OG . SER A 1 31 ? -12.771 5.935 -1.120 1.00 0.00 ? ? ? ? ? 31 SER A OG 12 ATOM 25745 H H . SER A 1 31 ? -11.578 9.607 -0.889 1.00 0.00 ? ? ? ? ? 31 SER A H 12 ATOM 25746 H HA . SER A 1 31 ? -11.744 7.408 -2.783 1.00 0.00 ? ? ? ? ? 31 SER A HA 12 ATOM 25747 H HB2 . SER A 1 31 ? -12.489 7.674 -0.047 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 12 ATOM 25748 H HB3 . SER A 1 31 ? -13.994 7.585 -0.940 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 12 ATOM 25749 H HG . SER A 1 31 ? -13.046 5.478 -0.274 1.00 0.00 ? ? ? ? ? 31 SER A HG 12 ATOM 25750 N N . ILE A 1 32 ? -14.117 8.073 -3.718 1.00 0.00 ? ? ? ? ? 32 ILE A N 12 ATOM 25751 C CA . ILE A 1 32 ? -15.173 8.640 -4.539 1.00 0.00 ? ? ? ? ? 32 ILE A CA 12 ATOM 25752 C C . ILE A 1 32 ? -15.970 9.651 -3.712 1.00 0.00 ? ? ? ? ? 32 ILE A C 12 ATOM 25753 O O . ILE A 1 32 ? -15.993 10.839 -4.032 1.00 0.00 ? ? ? ? ? 32 ILE A O 12 ATOM 25754 C CB . ILE A 1 32 ? -16.033 7.529 -5.147 1.00 0.00 ? ? ? ? ? 32 ILE A CB 12 ATOM 25755 C CG1 . ILE A 1 32 ? -15.188 6.596 -6.016 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 12 ATOM 25756 C CG2 . ILE A 1 32 ? -17.219 8.113 -5.917 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 12 ATOM 25757 C CD1 . ILE A 1 32 ? -15.314 5.145 -5.545 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 12 ATOM 25758 H H . ILE A 1 32 ? -14.020 7.080 -3.779 1.00 0.00 ? ? ? ? ? 32 ILE A H 12 ATOM 25759 H HA . ILE A 1 32 ? -14.697 9.167 -5.365 1.00 0.00 ? ? ? ? ? 32 ILE A HA 12 ATOM 25760 H HB . ILE A 1 32 ? -16.441 6.930 -4.333 1.00 0.00 ? ? ? ? ? 32 ILE A HB 12 ATOM 25761 H HG12 . ILE A 1 32 ? -15.507 6.673 -7.055 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 12 ATOM 25762 H HG13 . ILE A 1 32 ? -14.143 6.904 -5.979 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 12 ATOM 25763 H HG21 . ILE A 1 32 ? -17.617 8.971 -5.376 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 12 ATOM 25764 H HG22 . ILE A 1 32 ? -16.888 8.429 -6.907 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 12 ATOM 25765 H HG23 . ILE A 1 32 ? -17.995 7.355 -6.019 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 12 ATOM 25766 H HD11 . ILE A 1 32 ? -15.356 4.485 -6.411 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 12 ATOM 25767 H HD12 . ILE A 1 32 ? -14.451 4.886 -4.932 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 12 ATOM 25768 H HD13 . ILE A 1 32 ? -16.224 5.032 -4.957 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 12 ATOM 25769 N N . GLU A 1 33 ? -16.604 9.143 -2.666 1.00 0.00 ? ? ? ? ? 33 GLU A N 12 ATOM 25770 C CA . GLU A 1 33 ? -17.399 9.988 -1.791 1.00 0.00 ? ? ? ? ? 33 GLU A CA 12 ATOM 25771 C C . GLU A 1 33 ? -16.564 11.168 -1.289 1.00 0.00 ? ? ? ? ? 33 GLU A C 12 ATOM 25772 O O . GLU A 1 33 ? -15.341 11.164 -1.414 1.00 0.00 ? ? ? ? ? 33 GLU A O 12 ATOM 25773 C CB . GLU A 1 33 ? -17.969 9.183 -0.621 1.00 0.00 ? ? ? ? ? 33 GLU A CB 12 ATOM 25774 C CG . GLU A 1 33 ? -19.219 8.409 -1.046 1.00 0.00 ? ? ? ? ? 33 GLU A CG 12 ATOM 25775 C CD . GLU A 1 33 ? -20.241 8.350 0.092 1.00 0.00 ? ? ? ? ? 33 GLU A CD 12 ATOM 25776 O OE1 . GLU A 1 33 ? -20.398 9.390 0.767 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 12 ATOM 25777 O OE2 . GLU A 1 33 ? -20.841 7.267 0.260 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 12 ATOM 25778 H H . GLU A 1 33 ? -16.580 8.176 -2.412 1.00 0.00 ? ? ? ? ? 33 GLU A H 12 ATOM 25779 H HA . GLU A 1 33 ? -18.221 10.352 -2.408 1.00 0.00 ? ? ? ? ? 33 GLU A HA 12 ATOM 25780 H HB2 . GLU A 1 33 ? -17.215 8.488 -0.252 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 12 ATOM 25781 H HB3 . GLU A 1 33 ? -18.215 9.854 0.202 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 12 ATOM 25782 H HG2 . GLU A 1 33 ? -19.667 8.886 -1.918 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 12 ATOM 25783 H HG3 . GLU A 1 33 ? -18.942 7.398 -1.343 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 12 ATOM 25784 N N . SER A 1 34 ? -17.259 12.148 -0.731 1.00 0.00 ? ? ? ? ? 34 SER A N 12 ATOM 25785 C CA . SER A 1 34 ? -16.598 13.332 -0.210 1.00 0.00 ? ? ? ? ? 34 SER A CA 12 ATOM 25786 C C . SER A 1 34 ? -16.350 13.175 1.292 1.00 0.00 ? ? ? ? ? 34 SER A C 12 ATOM 25787 O O . SER A 1 34 ? -16.343 14.158 2.030 1.00 0.00 ? ? ? ? ? 34 SER A O 12 ATOM 25788 C CB . SER A 1 34 ? -17.424 14.590 -0.482 1.00 0.00 ? ? ? ? ? 34 SER A CB 12 ATOM 25789 O OG . SER A 1 34 ? -17.108 15.174 -1.743 1.00 0.00 ? ? ? ? ? 34 SER A OG 12 ATOM 25790 H H . SER A 1 34 ? -18.255 12.143 -0.634 1.00 0.00 ? ? ? ? ? 34 SER A H 12 ATOM 25791 H HA . SER A 1 34 ? -15.652 13.395 -0.749 1.00 0.00 ? ? ? ? ? 34 SER A HA 12 ATOM 25792 H HB2 . SER A 1 34 ? -18.485 14.340 -0.454 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 12 ATOM 25793 H HB3 . SER A 1 34 ? -17.247 15.319 0.309 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 12 ATOM 25794 H HG . SER A 1 34 ? -16.371 15.840 -1.637 1.00 0.00 ? ? ? ? ? 34 SER A HG 12 ATOM 25795 N N . GLY A 1 35 ? -16.153 11.929 1.699 1.00 0.00 ? ? ? ? ? 35 GLY A N 12 ATOM 25796 C CA . GLY A 1 35 ? -15.906 11.630 3.099 1.00 0.00 ? ? ? ? ? 35 GLY A CA 12 ATOM 25797 C C . GLY A 1 35 ? -14.407 11.484 3.372 1.00 0.00 ? ? ? ? ? 35 GLY A C 12 ATOM 25798 O O . GLY A 1 35 ? -13.594 12.200 2.791 1.00 0.00 ? ? ? ? ? 35 GLY A O 12 ATOM 25799 H H . GLY A 1 35 ? -16.160 11.135 1.092 1.00 0.00 ? ? ? ? ? 35 GLY A H 12 ATOM 25800 H HA2 . GLY A 1 35 ? -16.316 12.425 3.723 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 12 ATOM 25801 H HA3 . GLY A 1 35 ? -16.421 10.710 3.375 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 12 ATOM 25802 N N . GLU A 1 36 ? -14.088 10.550 4.257 1.00 0.00 ? ? ? ? ? 36 GLU A N 12 ATOM 25803 C CA . GLU A 1 36 ? -12.702 10.301 4.614 1.00 0.00 ? ? ? ? ? 36 GLU A CA 12 ATOM 25804 C C . GLU A 1 36 ? -11.839 10.200 3.354 1.00 0.00 ? ? ? ? ? 36 GLU A C 12 ATOM 25805 O O . GLU A 1 36 ? -12.358 10.004 2.257 1.00 0.00 ? ? ? ? ? 36 GLU A O 12 ATOM 25806 C CB . GLU A 1 36 ? -12.575 9.038 5.468 1.00 0.00 ? ? ? ? ? 36 GLU A CB 12 ATOM 25807 C CG . GLU A 1 36 ? -12.940 9.322 6.926 1.00 0.00 ? ? ? ? ? 36 GLU A CG 12 ATOM 25808 C CD . GLU A 1 36 ? -11.874 8.774 7.876 1.00 0.00 ? ? ? ? ? 36 GLU A CD 12 ATOM 25809 O OE1 . GLU A 1 36 ? -12.264 8.361 8.990 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 12 ATOM 25810 O OE2 . GLU A 1 36 ? -10.692 8.780 7.467 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 12 ATOM 25811 H H . GLU A 1 36 ? -14.756 9.972 4.725 1.00 0.00 ? ? ? ? ? 36 GLU A H 12 ATOM 25812 H HA . GLU A 1 36 ? -12.395 11.164 5.205 1.00 0.00 ? ? ? ? ? 36 GLU A HA 12 ATOM 25813 H HB2 . GLU A 1 36 ? -13.226 8.259 5.071 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 12 ATOM 25814 H HB3 . GLU A 1 36 ? -11.554 8.658 5.413 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 12 ATOM 25815 H HG2 . GLU A 1 36 ? -13.047 10.397 7.075 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 12 ATOM 25816 H HG3 . GLU A 1 36 ? -13.905 8.871 7.158 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 12 ATOM 25817 N N . LYS A 1 37 ? -10.537 10.339 3.555 1.00 0.00 ? ? ? ? ? 37 LYS A N 12 ATOM 25818 C CA . LYS A 1 37 ? -9.597 10.266 2.449 1.00 0.00 ? ? ? ? ? 37 LYS A CA 12 ATOM 25819 C C . LYS A 1 37 ? -8.413 9.383 2.849 1.00 0.00 ? ? ? ? ? 37 LYS A C 12 ATOM 25820 O O . LYS A 1 37 ? -7.296 9.871 3.008 1.00 0.00 ? ? ? ? ? 37 LYS A O 12 ATOM 25821 C CB . LYS A 1 37 ? -9.192 11.670 1.997 1.00 0.00 ? ? ? ? ? 37 LYS A CB 12 ATOM 25822 C CG . LYS A 1 37 ? -10.416 12.485 1.576 1.00 0.00 ? ? ? ? ? 37 LYS A CG 12 ATOM 25823 C CD . LYS A 1 37 ? -10.088 13.393 0.388 1.00 0.00 ? ? ? ? ? 37 LYS A CD 12 ATOM 25824 C CE . LYS A 1 37 ? -11.053 13.145 -0.773 1.00 0.00 ? ? ? ? ? 37 LYS A CE 12 ATOM 25825 N NZ . LYS A 1 37 ? -11.594 14.426 -1.280 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 12 ATOM 25826 H H . LYS A 1 37 ? -10.123 10.498 4.452 1.00 0.00 ? ? ? ? ? 37 LYS A H 12 ATOM 25827 H HA . LYS A 1 37 ? -10.113 9.794 1.613 1.00 0.00 ? ? ? ? ? 37 LYS A HA 12 ATOM 25828 H HB2 . LYS A 1 37 ? -8.671 12.181 2.807 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 12 ATOM 25829 H HB3 . LYS A 1 37 ? -8.493 11.600 1.164 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 12 ATOM 25830 H HG2 . LYS A 1 37 ? -11.231 11.812 1.310 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 12 ATOM 25831 H HG3 . LYS A 1 37 ? -10.762 13.089 2.415 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 12 ATOM 25832 H HD2 . LYS A 1 37 ? -10.146 14.437 0.697 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 12 ATOM 25833 H HD3 . LYS A 1 37 ? -9.064 13.213 0.061 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 12 ATOM 25834 H HE2 . LYS A 1 37 ? -10.536 12.619 -1.576 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 12 ATOM 25835 H HE3 . LYS A 1 37 ? -11.869 12.502 -0.445 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 12 ATOM 25836 H HZ1 . LYS A 1 37 ? -12.529 14.548 -0.945 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 12 ATOM 25837 H HZ2 . LYS A 1 37 ? -11.023 15.180 -0.956 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 12 ATOM 25838 H HZ3 . LYS A 1 37 ? -11.596 14.415 -2.280 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 12 ATOM 25839 N N . LYS A 1 38 ? -8.699 8.098 3.000 1.00 0.00 ? ? ? ? ? 38 LYS A N 12 ATOM 25840 C CA . LYS A 1 38 ? -7.672 7.142 3.378 1.00 0.00 ? ? ? ? ? 38 LYS A CA 12 ATOM 25841 C C . LYS A 1 38 ? -7.334 6.260 2.174 1.00 0.00 ? ? ? ? ? 38 LYS A C 12 ATOM 25842 O O . LYS A 1 38 ? -8.196 5.983 1.342 1.00 0.00 ? ? ? ? ? 38 LYS A O 12 ATOM 25843 C CB . LYS A 1 38 ? -8.103 6.354 4.616 1.00 0.00 ? ? ? ? ? 38 LYS A CB 12 ATOM 25844 C CG . LYS A 1 38 ? -8.964 5.150 4.227 1.00 0.00 ? ? ? ? ? 38 LYS A CG 12 ATOM 25845 C CD . LYS A 1 38 ? -9.666 4.559 5.451 1.00 0.00 ? ? ? ? ? 38 LYS A CD 12 ATOM 25846 C CE . LYS A 1 38 ? -10.752 3.565 5.034 1.00 0.00 ? ? ? ? ? 38 LYS A CE 12 ATOM 25847 N NZ . LYS A 1 38 ? -11.656 3.278 6.170 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 12 ATOM 25848 H H . LYS A 1 38 ? -9.611 7.708 2.869 1.00 0.00 ? ? ? ? ? 38 LYS A H 12 ATOM 25849 H HA . LYS A 1 38 ? -6.782 7.710 3.651 1.00 0.00 ? ? ? ? ? 38 LYS A HA 12 ATOM 25850 H HB2 . LYS A 1 38 ? -7.222 6.015 5.161 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 12 ATOM 25851 H HB3 . LYS A 1 38 ? -8.663 7.003 5.288 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 12 ATOM 25852 H HG2 . LYS A 1 38 ? -9.705 5.452 3.488 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 12 ATOM 25853 H HG3 . LYS A 1 38 ? -8.340 4.388 3.759 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 12 ATOM 25854 H HD2 . LYS A 1 38 ? -8.936 4.060 6.088 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 12 ATOM 25855 H HD3 . LYS A 1 38 ? -10.110 5.361 6.042 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 12 ATOM 25856 H HE2 . LYS A 1 38 ? -11.324 3.971 4.199 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 12 ATOM 25857 H HE3 . LYS A 1 38 ? -10.292 2.641 4.685 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 12 ATOM 25858 H HZ1 . LYS A 1 38 ? -11.483 3.931 6.907 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 12 ATOM 25859 H HZ2 . LYS A 1 38 ? -12.606 3.360 5.869 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 12 ATOM 25860 H HZ3 . LYS A 1 38 ? -11.491 2.349 6.501 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 12 ATOM 25861 N N . THR A 1 39 ? -6.077 5.844 2.120 1.00 0.00 ? ? ? ? ? 39 THR A N 12 ATOM 25862 C CA . THR A 1 39 ? -5.615 5.000 1.032 1.00 0.00 ? ? ? ? ? 39 THR A CA 12 ATOM 25863 C C . THR A 1 39 ? -5.647 3.528 1.448 1.00 0.00 ? ? ? ? ? 39 THR A C 12 ATOM 25864 O O . THR A 1 39 ? -5.395 3.201 2.607 1.00 0.00 ? ? ? ? ? 39 THR A O 12 ATOM 25865 C CB . THR A 1 39 ? -4.224 5.483 0.616 1.00 0.00 ? ? ? ? ? 39 THR A CB 12 ATOM 25866 O OG1 . THR A 1 39 ? -3.886 4.656 -0.494 1.00 0.00 ? ? ? ? ? 39 THR A OG1 12 ATOM 25867 C CG2 . THR A 1 39 ? -3.154 5.159 1.661 1.00 0.00 ? ? ? ? ? 39 THR A CG2 12 ATOM 25868 H H . THR A 1 39 ? -5.382 6.074 2.801 1.00 0.00 ? ? ? ? ? 39 THR A H 12 ATOM 25869 H HA . THR A 1 39 ? -6.304 5.110 0.194 1.00 0.00 ? ? ? ? ? 39 THR A HA 12 ATOM 25870 H HB . THR A 1 39 ? -4.235 6.549 0.388 1.00 0.00 ? ? ? ? ? 39 THR A HB 12 ATOM 25871 H HG1 . THR A 1 39 ? -4.521 4.821 -1.249 1.00 0.00 ? ? ? ? ? 39 THR A HG1 12 ATOM 25872 H HG21 . THR A 1 39 ? -2.224 5.661 1.397 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 12 ATOM 25873 H HG22 . THR A 1 39 ? -3.487 5.503 2.640 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 12 ATOM 25874 H HG23 . THR A 1 39 ? -2.991 4.081 1.691 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 12 ATOM 25875 N N . LEU A 1 40 ? -5.958 2.679 0.480 1.00 0.00 ? ? ? ? ? 40 LEU A N 12 ATOM 25876 C CA . LEU A 1 40 ? -6.027 1.249 0.732 1.00 0.00 ? ? ? ? ? 40 LEU A CA 12 ATOM 25877 C C . LEU A 1 40 ? -4.999 0.532 -0.146 1.00 0.00 ? ? ? ? ? 40 LEU A C 12 ATOM 25878 O O . LEU A 1 40 ? -5.055 0.620 -1.371 1.00 0.00 ? ? ? ? ? 40 LEU A O 12 ATOM 25879 C CB . LEU A 1 40 ? -7.457 0.740 0.545 1.00 0.00 ? ? ? ? ? 40 LEU A CB 12 ATOM 25880 C CG . LEU A 1 40 ? -7.709 -0.715 0.944 1.00 0.00 ? ? ? ? ? 40 LEU A CG 12 ATOM 25881 C CD1 . LEU A 1 40 ? -6.694 -1.180 1.991 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 12 ATOM 25882 C CD2 . LEU A 1 40 ? -9.150 -0.914 1.417 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 12 ATOM 25883 H H . LEU A 1 40 ? -6.161 2.952 -0.460 1.00 0.00 ? ? ? ? ? 40 LEU A H 12 ATOM 25884 H HA . LEU A 1 40 ? -5.761 1.088 1.777 1.00 0.00 ? ? ? ? ? 40 LEU A HA 12 ATOM 25885 H HB2 . LEU A 1 40 ? -8.126 1.376 1.125 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 12 ATOM 25886 H HB3 . LEU A 1 40 ? -7.731 0.861 -0.502 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 12 ATOM 25887 H HG . LEU A 1 40 ? -7.570 -1.340 0.062 1.00 0.00 ? ? ? ? ? 40 LEU A HG 12 ATOM 25888 H HD11 . LEU A 1 40 ? -5.739 -1.383 1.506 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 12 ATOM 25889 H HD12 . LEU A 1 40 ? -6.562 -0.400 2.741 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 12 ATOM 25890 H HD13 . LEU A 1 40 ? -7.057 -2.089 2.471 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 12 ATOM 25891 H HD21 . LEU A 1 40 ? -9.305 -1.959 1.683 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 12 ATOM 25892 H HD22 . LEU A 1 40 ? -9.337 -0.285 2.288 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 12 ATOM 25893 H HD23 . LEU A 1 40 ? -9.836 -0.638 0.616 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 12 ATOM 25894 N N . ILE A 1 41 ? -4.085 -0.163 0.516 1.00 0.00 ? ? ? ? ? 41 ILE A N 12 ATOM 25895 C CA . ILE A 1 41 ? -3.047 -0.896 -0.189 1.00 0.00 ? ? ? ? ? 41 ILE A CA 12 ATOM 25896 C C . ILE A 1 41 ? -3.527 -2.324 -0.454 1.00 0.00 ? ? ? ? ? 41 ILE A C 12 ATOM 25897 O O . ILE A 1 41 ? -3.956 -3.019 0.466 1.00 0.00 ? ? ? ? ? 41 ILE A O 12 ATOM 25898 C CB . ILE A 1 41 ? -1.725 -0.823 0.579 1.00 0.00 ? ? ? ? ? 41 ILE A CB 12 ATOM 25899 C CG1 . ILE A 1 41 ? -1.372 0.624 0.927 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 12 ATOM 25900 C CG2 . ILE A 1 41 ? -0.603 -1.517 -0.196 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 12 ATOM 25901 C CD1 . ILE A 1 41 ? 0.029 0.715 1.535 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 12 ATOM 25902 H H . ILE A 1 41 ? -4.047 -0.230 1.513 1.00 0.00 ? ? ? ? ? 41 ILE A H 12 ATOM 25903 H HA . ILE A 1 41 ? -2.891 -0.400 -1.147 1.00 0.00 ? ? ? ? ? 41 ILE A HA 12 ATOM 25904 H HB . ILE A 1 41 ? -1.847 -1.361 1.519 1.00 0.00 ? ? ? ? ? 41 ILE A HB 12 ATOM 25905 H HG12 . ILE A 1 41 ? -1.424 1.241 0.030 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 12 ATOM 25906 H HG13 . ILE A 1 41 ? -2.104 1.021 1.631 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 12 ATOM 25907 H HG21 . ILE A 1 41 ? 0.183 -1.819 0.496 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 12 ATOM 25908 H HG22 . ILE A 1 41 ? -1.000 -2.397 -0.701 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 12 ATOM 25909 H HG23 . ILE A 1 41 ? -0.192 -0.828 -0.934 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 12 ATOM 25910 H HD11 . ILE A 1 41 ? 0.395 -0.287 1.757 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 12 ATOM 25911 H HD12 . ILE A 1 41 ? 0.702 1.199 0.827 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 12 ATOM 25912 H HD13 . ILE A 1 41 ? -0.011 1.299 2.455 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 12 ATOM 25913 N N . VAL A 1 42 ? -3.438 -2.720 -1.715 1.00 0.00 ? ? ? ? ? 42 VAL A N 12 ATOM 25914 C CA . VAL A 1 42 ? -3.858 -4.053 -2.113 1.00 0.00 ? ? ? ? ? 42 VAL A CA 12 ATOM 25915 C C . VAL A 1 42 ? -2.622 -4.907 -2.401 1.00 0.00 ? ? ? ? ? 42 VAL A C 12 ATOM 25916 O O . VAL A 1 42 ? -1.640 -4.418 -2.958 1.00 0.00 ? ? ? ? ? 42 VAL A O 12 ATOM 25917 C CB . VAL A 1 42 ? -4.815 -3.966 -3.303 1.00 0.00 ? ? ? ? ? 42 VAL A CB 12 ATOM 25918 C CG1 . VAL A 1 42 ? -5.724 -5.196 -3.366 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 12 ATOM 25919 C CG2 . VAL A 1 42 ? -5.639 -2.678 -3.252 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 12 ATOM 25920 H H . VAL A 1 42 ? -3.088 -2.148 -2.457 1.00 0.00 ? ? ? ? ? 42 VAL A H 12 ATOM 25921 H HA . VAL A 1 42 ? -4.400 -4.490 -1.275 1.00 0.00 ? ? ? ? ? 42 VAL A HA 12 ATOM 25922 H HB . VAL A 1 42 ? -4.217 -3.945 -4.214 1.00 0.00 ? ? ? ? ? 42 VAL A HB 12 ATOM 25923 H HG11 . VAL A 1 42 ? -6.023 -5.478 -2.356 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 12 ATOM 25924 H HG12 . VAL A 1 42 ? -6.610 -4.963 -3.956 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 12 ATOM 25925 H HG13 . VAL A 1 42 ? -5.186 -6.022 -3.830 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 12 ATOM 25926 H HG21 . VAL A 1 42 ? -4.994 -1.826 -3.466 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 12 ATOM 25927 H HG22 . VAL A 1 42 ? -6.435 -2.726 -3.995 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 12 ATOM 25928 H HG23 . VAL A 1 42 ? -6.074 -2.564 -2.259 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 12 ATOM 25929 N N . LEU A 1 43 ? -2.710 -6.169 -2.008 1.00 0.00 ? ? ? ? ? 43 LEU A N 12 ATOM 25930 C CA . LEU A 1 43 ? -1.611 -7.097 -2.217 1.00 0.00 ? ? ? ? ? 43 LEU A CA 12 ATOM 25931 C C . LEU A 1 43 ? -2.156 -8.407 -2.788 1.00 0.00 ? ? ? ? ? 43 LEU A C 12 ATOM 25932 O O . LEU A 1 43 ? -2.850 -9.149 -2.095 1.00 0.00 ? ? ? ? ? 43 LEU A O 12 ATOM 25933 C CB . LEU A 1 43 ? -0.808 -7.275 -0.927 1.00 0.00 ? ? ? ? ? 43 LEU A CB 12 ATOM 25934 C CG . LEU A 1 43 ? -0.516 -5.999 -0.136 1.00 0.00 ? ? ? ? ? 43 LEU A CG 12 ATOM 25935 C CD1 . LEU A 1 43 ? -0.400 -6.294 1.361 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 12 ATOM 25936 C CD2 . LEU A 1 43 ? 0.728 -5.291 -0.678 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 12 ATOM 25937 H H . LEU A 1 43 ? -3.512 -6.559 -1.555 1.00 0.00 ? ? ? ? ? 43 LEU A H 12 ATOM 25938 H HA . LEU A 1 43 ? -0.942 -6.650 -2.953 1.00 0.00 ? ? ? ? ? 43 LEU A HA 12 ATOM 25939 H HB2 . LEU A 1 43 ? -1.349 -7.964 -0.278 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 12 ATOM 25940 H HB3 . LEU A 1 43 ? 0.141 -7.751 -1.175 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 12 ATOM 25941 H HG . LEU A 1 43 ? -1.356 -5.316 -0.266 1.00 0.00 ? ? ? ? ? 43 LEU A HG 12 ATOM 25942 H HD11 . LEU A 1 43 ? 0.086 -7.259 1.504 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 12 ATOM 25943 H HD12 . LEU A 1 43 ? 0.191 -5.515 1.841 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 12 ATOM 25944 H HD13 . LEU A 1 43 ? -1.396 -6.320 1.804 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 12 ATOM 25945 H HD21 . LEU A 1 43 ? 0.760 -4.270 -0.299 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 12 ATOM 25946 H HD22 . LEU A 1 43 ? 1.621 -5.827 -0.354 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 12 ATOM 25947 H HD23 . LEU A 1 43 ? 0.691 -5.274 -1.767 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 12 ATOM 25948 N N . THR A 1 44 ? -1.822 -8.651 -4.047 1.00 0.00 ? ? ? ? ? 44 THR A N 12 ATOM 25949 C CA . THR A 1 44 ? -2.269 -9.859 -4.719 1.00 0.00 ? ? ? ? ? 44 THR A CA 12 ATOM 25950 C C . THR A 1 44 ? -1.173 -10.925 -4.687 1.00 0.00 ? ? ? ? ? 44 THR A C 12 ATOM 25951 O O . THR A 1 44 ? -0.174 -10.816 -5.397 1.00 0.00 ? ? ? ? ? 44 THR A O 12 ATOM 25952 C CB . THR A 1 44 ? -2.704 -9.477 -6.136 1.00 0.00 ? ? ? ? ? 44 THR A CB 12 ATOM 25953 O OG1 . THR A 1 44 ? -4.019 -8.954 -5.966 1.00 0.00 ? ? ? ? ? 44 THR A OG1 12 ATOM 25954 C CG2 . THR A 1 44 ? -2.902 -10.698 -7.036 1.00 0.00 ? ? ? ? ? 44 THR A CG2 12 ATOM 25955 H H . THR A 1 44 ? -1.257 -8.042 -4.604 1.00 0.00 ? ? ? ? ? 44 THR A H 12 ATOM 25956 H HA . THR A 1 44 ? -3.122 -10.260 -4.173 1.00 0.00 ? ? ? ? ? 44 THR A HA 12 ATOM 25957 H HB . THR A 1 44 ? -2.002 -8.774 -6.583 1.00 0.00 ? ? ? ? ? 44 THR A HB 12 ATOM 25958 H HG1 . THR A 1 44 ? -3.990 -8.134 -5.395 1.00 0.00 ? ? ? ? ? 44 THR A HG1 12 ATOM 25959 H HG21 . THR A 1 44 ? -3.846 -10.605 -7.573 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 12 ATOM 25960 H HG22 . THR A 1 44 ? -2.082 -10.759 -7.751 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 12 ATOM 25961 H HG23 . THR A 1 44 ? -2.920 -11.601 -6.425 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 12 ATOM 25962 N N . ASN A 1 45 ? -1.395 -11.932 -3.855 1.00 0.00 ? ? ? ? ? 45 ASN A N 12 ATOM 25963 C CA . ASN A 1 45 ? -0.439 -13.017 -3.721 1.00 0.00 ? ? ? ? ? 45 ASN A CA 12 ATOM 25964 C C . ASN A 1 45 ? -0.494 -13.898 -4.971 1.00 0.00 ? ? ? ? ? 45 ASN A C 12 ATOM 25965 O O . ASN A 1 45 ? -1.387 -14.731 -5.108 1.00 0.00 ? ? ? ? ? 45 ASN A O 12 ATOM 25966 C CB . ASN A 1 45 ? -0.766 -13.893 -2.510 1.00 0.00 ? ? ? ? ? 45 ASN A CB 12 ATOM 25967 C CG . ASN A 1 45 ? 0.444 -14.735 -2.099 1.00 0.00 ? ? ? ? ? 45 ASN A CG 12 ATOM 25968 O OD1 . ASN A 1 45 ? 1.581 -14.434 -2.423 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 12 ATOM 25969 N ND2 . ASN A 1 45 ? 0.137 -15.803 -1.368 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 12 ATOM 25970 H H . ASN A 1 45 ? -2.210 -12.013 -3.281 1.00 0.00 ? ? ? ? ? 45 ASN A H 12 ATOM 25971 H HA . ASN A 1 45 ? 0.529 -12.532 -3.595 1.00 0.00 ? ? ? ? ? 45 ASN A HA 12 ATOM 25972 H HB2 . ASN A 1 45 ? -1.078 -13.265 -1.676 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 12 ATOM 25973 H HB3 . ASN A 1 45 ? -1.605 -14.548 -2.747 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 12 ATOM 25974 H HD21 . ASN A 1 45 ? -0.817 -15.993 -1.137 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 12 ATOM 25975 H HD22 . ASN A 1 45 ? 0.860 -16.416 -1.050 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 12 ATOM 25976 N N . VAL A 1 46 ? 0.474 -13.682 -5.850 1.00 0.00 ? ? ? ? ? 46 VAL A N 12 ATOM 25977 C CA . VAL A 1 46 ? 0.547 -14.446 -7.084 1.00 0.00 ? ? ? ? ? 46 VAL A CA 12 ATOM 25978 C C . VAL A 1 46 ? 1.064 -15.853 -6.779 1.00 0.00 ? ? ? ? ? 46 VAL A C 12 ATOM 25979 O O . VAL A 1 46 ? 0.597 -16.830 -7.361 1.00 0.00 ? ? ? ? ? 46 VAL A O 12 ATOM 25980 C CB . VAL A 1 46 ? 1.405 -13.703 -8.110 1.00 0.00 ? ? ? ? ? 46 VAL A CB 12 ATOM 25981 C CG1 . VAL A 1 46 ? 0.677 -12.467 -8.642 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 12 ATOM 25982 C CG2 . VAL A 1 46 ? 2.764 -13.325 -7.516 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 12 ATOM 25983 H H . VAL A 1 46 ? 1.197 -13.002 -5.731 1.00 0.00 ? ? ? ? ? 46 VAL A H 12 ATOM 25984 H HA . VAL A 1 46 ? -0.465 -14.523 -7.484 1.00 0.00 ? ? ? ? ? 46 VAL A HA 12 ATOM 25985 H HB . VAL A 1 46 ? 1.582 -14.375 -8.949 1.00 0.00 ? ? ? ? ? 46 VAL A HB 12 ATOM 25986 H HG11 . VAL A 1 46 ? -0.398 -12.649 -8.637 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 12 ATOM 25987 H HG12 . VAL A 1 46 ? 0.903 -11.610 -8.007 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 12 ATOM 25988 H HG13 . VAL A 1 46 ? 1.006 -12.262 -9.661 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 12 ATOM 25989 H HG21 . VAL A 1 46 ? 2.653 -12.443 -6.886 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 12 ATOM 25990 H HG22 . VAL A 1 46 ? 3.142 -14.154 -6.918 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 12 ATOM 25991 H HG23 . VAL A 1 46 ? 3.465 -13.110 -8.322 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 12 ATOM 25992 N N . THR A 1 47 ? 2.023 -15.911 -5.865 1.00 0.00 ? ? ? ? ? 47 THR A N 12 ATOM 25993 C CA . THR A 1 47 ? 2.609 -17.182 -5.475 1.00 0.00 ? ? ? ? ? 47 THR A CA 12 ATOM 25994 C C . THR A 1 47 ? 1.517 -18.163 -5.044 1.00 0.00 ? ? ? ? ? 47 THR A C 12 ATOM 25995 O O . THR A 1 47 ? 0.451 -17.750 -4.590 1.00 0.00 ? ? ? ? ? 47 THR A O 12 ATOM 25996 C CB . THR A 1 47 ? 3.646 -16.909 -4.384 1.00 0.00 ? ? ? ? ? 47 THR A CB 12 ATOM 25997 O OG1 . THR A 1 47 ? 3.046 -15.897 -3.580 1.00 0.00 ? ? ? ? ? 47 THR A OG1 12 ATOM 25998 C CG2 . THR A 1 47 ? 4.912 -16.248 -4.931 1.00 0.00 ? ? ? ? ? 47 THR A CG2 12 ATOM 25999 H H . THR A 1 47 ? 2.397 -15.111 -5.397 1.00 0.00 ? ? ? ? ? 47 THR A H 12 ATOM 26000 H HA . THR A 1 47 ? 3.102 -17.614 -6.346 1.00 0.00 ? ? ? ? ? 47 THR A HA 12 ATOM 26001 H HB . THR A 1 47 ? 3.887 -17.822 -3.839 1.00 0.00 ? ? ? ? ? 47 THR A HB 12 ATOM 26002 H HG1 . THR A 1 47 ? 3.449 -15.007 -3.793 1.00 0.00 ? ? ? ? ? 47 THR A HG1 12 ATOM 26003 H HG21 . THR A 1 47 ? 4.637 -15.428 -5.594 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 12 ATOM 26004 H HG22 . THR A 1 47 ? 5.507 -15.862 -4.104 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 12 ATOM 26005 H HG23 . THR A 1 47 ? 5.495 -16.984 -5.486 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 12 ATOM 26006 N N . LYS A 1 48 ? 1.820 -19.443 -5.202 1.00 0.00 ? ? ? ? ? 48 LYS A N 12 ATOM 26007 C CA . LYS A 1 48 ? 0.877 -20.486 -4.835 1.00 0.00 ? ? ? ? ? 48 LYS A CA 12 ATOM 26008 C C . LYS A 1 48 ? 1.135 -20.914 -3.389 1.00 0.00 ? ? ? ? ? 48 LYS A C 12 ATOM 26009 O O . LYS A 1 48 ? 0.776 -22.022 -2.993 1.00 0.00 ? ? ? ? ? 48 LYS A O 12 ATOM 26010 C CB . LYS A 1 48 ? 0.937 -21.639 -5.839 1.00 0.00 ? ? ? ? ? 48 LYS A CB 12 ATOM 26011 C CG . LYS A 1 48 ? -0.399 -21.803 -6.566 1.00 0.00 ? ? ? ? ? 48 LYS A CG 12 ATOM 26012 C CD . LYS A 1 48 ? -1.298 -22.807 -5.843 1.00 0.00 ? ? ? ? ? 48 LYS A CD 12 ATOM 26013 C CE . LYS A 1 48 ? -0.868 -24.245 -6.143 1.00 0.00 ? ? ? ? ? 48 LYS A CE 12 ATOM 26014 N NZ . LYS A 1 48 ? -2.036 -25.152 -6.114 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 12 ATOM 26015 H H . LYS A 1 48 ? 2.689 -19.770 -5.573 1.00 0.00 ? ? ? ? ? 48 LYS A H 12 ATOM 26016 H HA . LYS A 1 48 ? -0.123 -20.058 -4.896 1.00 0.00 ? ? ? ? ? 48 LYS A HA 12 ATOM 26017 H HB2 . LYS A 1 48 ? 1.730 -21.456 -6.563 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 12 ATOM 26018 H HB3 . LYS A 1 48 ? 1.189 -22.565 -5.320 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 12 ATOM 26019 H HG2 . LYS A 1 48 ? -0.902 -20.839 -6.630 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 12 ATOM 26020 H HG3 . LYS A 1 48 ? -0.221 -22.139 -7.588 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 12 ATOM 26021 H HD2 . LYS A 1 48 ? -1.257 -22.629 -4.768 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 12 ATOM 26022 H HD3 . LYS A 1 48 ? -2.333 -22.662 -6.151 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 12 ATOM 26023 H HE2 . LYS A 1 48 ? -0.388 -24.290 -7.121 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 12 ATOM 26024 H HE3 . LYS A 1 48 ? -0.129 -24.570 -5.411 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 12 ATOM 26025 H HZ1 . LYS A 1 48 ? -2.027 -25.680 -5.265 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 12 ATOM 26026 H HZ2 . LYS A 1 48 ? -2.877 -24.614 -6.163 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 12 ATOM 26027 H HZ3 . LYS A 1 48 ? -1.993 -25.776 -6.895 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 12 ATOM 26028 N N . ASN A 1 49 ? 1.755 -20.014 -2.641 1.00 0.00 ? ? ? ? ? 49 ASN A N 12 ATOM 26029 C CA . ASN A 1 49 ? 2.065 -20.285 -1.247 1.00 0.00 ? ? ? ? ? 49 ASN A CA 12 ATOM 26030 C C . ASN A 1 49 ? 1.749 -19.045 -0.408 1.00 0.00 ? ? ? ? ? 49 ASN A C 12 ATOM 26031 O O . ASN A 1 49 ? 1.668 -17.938 -0.937 1.00 0.00 ? ? ? ? ? 49 ASN A O 12 ATOM 26032 C CB . ASN A 1 49 ? 3.548 -20.613 -1.066 1.00 0.00 ? ? ? ? ? 49 ASN A CB 12 ATOM 26033 C CG . ASN A 1 49 ? 3.873 -22.004 -1.613 1.00 0.00 ? ? ? ? ? 49 ASN A CG 12 ATOM 26034 O OD1 . ASN A 1 49 ? 3.201 -22.982 -1.333 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 12 ATOM 26035 N ND2 . ASN A 1 49 ? 4.940 -22.038 -2.408 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 12 ATOM 26036 H H . ASN A 1 49 ? 2.043 -19.115 -2.970 1.00 0.00 ? ? ? ? ? 49 ASN A H 12 ATOM 26037 H HA . ASN A 1 49 ? 1.445 -21.140 -0.977 1.00 0.00 ? ? ? ? ? 49 ASN A HA 12 ATOM 26038 H HB2 . ASN A 1 49 ? 4.155 -19.866 -1.579 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 12 ATOM 26039 H HB3 . ASN A 1 49 ? 3.809 -20.564 -0.009 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 12 ATOM 26040 H HD21 . ASN A 1 49 ? 5.448 -21.198 -2.598 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 12 ATOM 26041 H HD22 . ASN A 1 49 ? 5.233 -22.903 -2.815 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 12 ATOM 26042 N N . ILE A 1 50 ? 1.578 -19.273 0.886 1.00 0.00 ? ? ? ? ? 50 ILE A N 12 ATOM 26043 C CA . ILE A 1 50 ? 1.273 -18.188 1.803 1.00 0.00 ? ? ? ? ? 50 ILE A CA 12 ATOM 26044 C C . ILE A 1 50 ? 2.406 -17.161 1.766 1.00 0.00 ? ? ? ? ? 50 ILE A C 12 ATOM 26045 O O . ILE A 1 50 ? 3.570 -17.521 1.602 1.00 0.00 ? ? ? ? ? 50 ILE A O 12 ATOM 26046 C CB . ILE A 1 50 ? 0.984 -18.735 3.202 1.00 0.00 ? ? ? ? ? 50 ILE A CB 12 ATOM 26047 C CG1 . ILE A 1 50 ? -0.281 -19.597 3.204 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 12 ATOM 26048 C CG2 . ILE A 1 50 ? 0.907 -17.603 4.228 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 12 ATOM 26049 C CD1 . ILE A 1 50 ? -0.663 -20.006 4.628 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 12 ATOM 26050 H H . ILE A 1 50 ? 1.645 -20.177 1.308 1.00 0.00 ? ? ? ? ? 50 ILE A H 12 ATOM 26051 H HA . ILE A 1 50 ? 0.360 -17.709 1.449 1.00 0.00 ? ? ? ? ? 50 ILE A HA 12 ATOM 26052 H HB . ILE A 1 50 ? 1.813 -19.379 3.495 1.00 0.00 ? ? ? ? ? 50 ILE A HB 12 ATOM 26053 H HG12 . ILE A 1 50 ? -1.102 -19.044 2.748 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 12 ATOM 26054 H HG13 . ILE A 1 50 ? -0.119 -20.487 2.597 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 12 ATOM 26055 H HG21 . ILE A 1 50 ? 1.815 -17.002 4.175 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 12 ATOM 26056 H HG22 . ILE A 1 50 ? 0.043 -16.975 4.013 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 12 ATOM 26057 H HG23 . ILE A 1 50 ? 0.809 -18.025 5.228 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 12 ATOM 26058 H HD11 . ILE A 1 50 ? 0.163 -20.552 5.083 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 12 ATOM 26059 H HD12 . ILE A 1 50 ? -0.878 -19.114 5.217 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 12 ATOM 26060 H HD13 . ILE A 1 50 ? -1.547 -20.643 4.598 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 12 ATOM 26061 N N . VAL A 1 51 ? 2.025 -15.901 1.921 1.00 0.00 ? ? ? ? ? 51 VAL A N 12 ATOM 26062 C CA . VAL A 1 51 ? 2.994 -14.819 1.908 1.00 0.00 ? ? ? ? ? 51 VAL A CA 12 ATOM 26063 C C . VAL A 1 51 ? 2.667 -13.833 3.031 1.00 0.00 ? ? ? ? ? 51 VAL A C 12 ATOM 26064 O O . VAL A 1 51 ? 1.592 -13.236 3.043 1.00 0.00 ? ? ? ? ? 51 VAL A O 12 ATOM 26065 C CB . VAL A 1 51 ? 3.027 -14.163 0.526 1.00 0.00 ? ? ? ? ? 51 VAL A CB 12 ATOM 26066 C CG1 . VAL A 1 51 ? 3.907 -12.912 0.534 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 12 ATOM 26067 C CG2 . VAL A 1 51 ? 3.492 -15.155 -0.542 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 12 ATOM 26068 H H . VAL A 1 51 ? 1.076 -15.617 2.054 1.00 0.00 ? ? ? ? ? 51 VAL A H 12 ATOM 26069 H HA . VAL A 1 51 ? 3.976 -15.254 2.097 1.00 0.00 ? ? ? ? ? 51 VAL A HA 12 ATOM 26070 H HB . VAL A 1 51 ? 2.011 -13.856 0.277 1.00 0.00 ? ? ? ? ? 51 VAL A HB 12 ATOM 26071 H HG11 . VAL A 1 51 ? 4.549 -12.914 -0.347 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 12 ATOM 26072 H HG12 . VAL A 1 51 ? 3.276 -12.023 0.522 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 12 ATOM 26073 H HG13 . VAL A 1 51 ? 4.524 -12.907 1.432 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 12 ATOM 26074 H HG21 . VAL A 1 51 ? 2.628 -15.669 -0.961 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 12 ATOM 26075 H HG22 . VAL A 1 51 ? 4.015 -14.617 -1.333 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 12 ATOM 26076 H HG23 . VAL A 1 51 ? 4.166 -15.884 -0.091 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 12 ATOM 26077 N N . ALA A 1 52 ? 3.614 -13.693 3.947 1.00 0.00 ? ? ? ? ? 52 ALA A N 12 ATOM 26078 C CA . ALA A 1 52 ? 3.440 -12.790 5.071 1.00 0.00 ? ? ? ? ? 52 ALA A CA 12 ATOM 26079 C C . ALA A 1 52 ? 3.931 -11.394 4.679 1.00 0.00 ? ? ? ? ? 52 ALA A C 12 ATOM 26080 O O . ALA A 1 52 ? 5.096 -11.218 4.327 1.00 0.00 ? ? ? ? ? 52 ALA A O 12 ATOM 26081 C CB . ALA A 1 52 ? 4.177 -13.345 6.292 1.00 0.00 ? ? ? ? ? 52 ALA A CB 12 ATOM 26082 H H . ALA A 1 52 ? 4.486 -14.183 3.929 1.00 0.00 ? ? ? ? ? 52 ALA A H 12 ATOM 26083 H HA . ALA A 1 52 ? 2.375 -12.741 5.296 1.00 0.00 ? ? ? ? ? 52 ALA A HA 12 ATOM 26084 H HB1 . ALA A 1 52 ? 4.028 -14.424 6.346 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 12 ATOM 26085 H HB2 . ALA A 1 52 ? 5.241 -13.129 6.203 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 12 ATOM 26086 H HB3 . ALA A 1 52 ? 3.785 -12.879 7.196 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 12 ATOM 26087 N N . PHE A 1 53 ? 3.016 -10.438 4.754 1.00 0.00 ? ? ? ? ? 53 PHE A N 12 ATOM 26088 C CA . PHE A 1 53 ? 3.341 -9.064 4.412 1.00 0.00 ? ? ? ? ? 53 PHE A CA 12 ATOM 26089 C C . PHE A 1 53 ? 3.227 -8.152 5.635 1.00 0.00 ? ? ? ? ? 53 PHE A C 12 ATOM 26090 O O . PHE A 1 53 ? 2.520 -8.473 6.589 1.00 0.00 ? ? ? ? ? 53 PHE A O 12 ATOM 26091 C CB . PHE A 1 53 ? 2.327 -8.613 3.359 1.00 0.00 ? ? ? ? ? 53 PHE A CB 12 ATOM 26092 C CG . PHE A 1 53 ? 0.930 -8.336 3.919 1.00 0.00 ? ? ? ? ? 53 PHE A CG 12 ATOM 26093 C CD1 . PHE A 1 53 ? 0.656 -7.138 4.500 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 12 ATOM 26094 C CD2 . PHE A 1 53 ? -0.037 -9.289 3.836 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 12 ATOM 26095 C CE1 . PHE A 1 53 ? -0.640 -6.880 5.020 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 12 ATOM 26096 C CE2 . PHE A 1 53 ? -1.333 -9.031 4.356 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 12 ATOM 26097 C CZ . PHE A 1 53 ? -1.607 -7.833 4.937 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 12 ATOM 26098 H H . PHE A 1 53 ? 2.071 -10.590 5.041 1.00 0.00 ? ? ? ? ? 53 PHE A H 12 ATOM 26099 H HA . PHE A 1 53 ? 4.369 -9.055 4.049 1.00 0.00 ? ? ? ? ? 53 PHE A HA 12 ATOM 26100 H HB2 . PHE A 1 53 ? 2.698 -7.711 2.874 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 12 ATOM 26101 H HB3 . PHE A 1 53 ? 2.252 -9.381 2.589 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 12 ATOM 26102 H HD1 . PHE A 1 53 ? 1.431 -6.374 4.567 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 12 ATOM 26103 H HD2 . PHE A 1 53 ? 0.182 -10.249 3.370 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 12 ATOM 26104 H HE1 . PHE A 1 53 ? -0.860 -5.920 5.486 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 12 ATOM 26105 H HE2 . PHE A 1 53 ? -2.109 -9.795 4.289 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 12 ATOM 26106 H HZ . PHE A 1 53 ? -2.602 -7.635 5.336 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 12 ATOM 26107 N N . LYS A 1 54 ? 3.935 -7.034 5.568 1.00 0.00 ? ? ? ? ? 54 LYS A N 12 ATOM 26108 C CA . LYS A 1 54 ? 3.923 -6.074 6.659 1.00 0.00 ? ? ? ? ? 54 LYS A CA 12 ATOM 26109 C C . LYS A 1 54 ? 4.007 -4.658 6.086 1.00 0.00 ? ? ? ? ? 54 LYS A C 12 ATOM 26110 O O . LYS A 1 54 ? 4.976 -4.314 5.412 1.00 0.00 ? ? ? ? ? 54 LYS A O 12 ATOM 26111 C CB . LYS A 1 54 ? 5.026 -6.396 7.669 1.00 0.00 ? ? ? ? ? 54 LYS A CB 12 ATOM 26112 C CG . LYS A 1 54 ? 4.779 -7.749 8.338 1.00 0.00 ? ? ? ? ? 54 LYS A CG 12 ATOM 26113 C CD . LYS A 1 54 ? 5.788 -7.999 9.460 1.00 0.00 ? ? ? ? ? 54 LYS A CD 12 ATOM 26114 C CE . LYS A 1 54 ? 5.094 -8.535 10.714 1.00 0.00 ? ? ? ? ? 54 LYS A CE 12 ATOM 26115 N NZ . LYS A 1 54 ? 4.841 -7.438 11.675 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 12 ATOM 26116 H H . LYS A 1 54 ? 4.508 -6.781 4.789 1.00 0.00 ? ? ? ? ? 54 LYS A H 12 ATOM 26117 H HA . LYS A 1 54 ? 2.970 -6.181 7.177 1.00 0.00 ? ? ? ? ? 54 LYS A HA 12 ATOM 26118 H HB2 . LYS A 1 54 ? 5.993 -6.406 7.166 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 12 ATOM 26119 H HB3 . LYS A 1 54 ? 5.070 -5.614 8.427 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 12 ATOM 26120 H HG2 . LYS A 1 54 ? 3.766 -7.780 8.742 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 12 ATOM 26121 H HG3 . LYS A 1 54 ? 4.850 -8.545 7.596 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 12 ATOM 26122 H HD2 . LYS A 1 54 ? 6.542 -8.711 9.124 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 12 ATOM 26123 H HD3 . LYS A 1 54 ? 6.310 -7.072 9.697 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 12 ATOM 26124 H HE2 . LYS A 1 54 ? 4.153 -9.011 10.440 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 12 ATOM 26125 H HE3 . LYS A 1 54 ? 5.714 -9.300 11.181 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 12 ATOM 26126 H HZ1 . LYS A 1 54 ? 5.679 -7.243 12.185 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 12 ATOM 26127 H HZ2 . LYS A 1 54 ? 4.555 -6.619 11.178 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 12 ATOM 26128 H HZ3 . LYS A 1 54 ? 4.120 -7.712 12.311 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 12 ATOM 26129 N N . VAL A 1 55 ? 2.978 -3.875 6.376 1.00 0.00 ? ? ? ? ? 55 VAL A N 12 ATOM 26130 C CA . VAL A 1 55 ? 2.924 -2.503 5.899 1.00 0.00 ? ? ? ? ? 55 VAL A CA 12 ATOM 26131 C C . VAL A 1 55 ? 3.400 -1.563 7.007 1.00 0.00 ? ? ? ? ? 55 VAL A C 12 ATOM 26132 O O . VAL A 1 55 ? 2.808 -1.517 8.085 1.00 0.00 ? ? ? ? ? 55 VAL A O 12 ATOM 26133 C CB . VAL A 1 55 ? 1.513 -2.177 5.403 1.00 0.00 ? ? ? ? ? 55 VAL A CB 12 ATOM 26134 C CG1 . VAL A 1 55 ? 1.476 -0.812 4.714 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 12 ATOM 26135 C CG2 . VAL A 1 55 ? 0.991 -3.275 4.474 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 12 ATOM 26136 H H . VAL A 1 55 ? 2.193 -4.162 6.925 1.00 0.00 ? ? ? ? ? 55 VAL A H 12 ATOM 26137 H HA . VAL A 1 55 ? 3.606 -2.422 5.053 1.00 0.00 ? ? ? ? ? 55 VAL A HA 12 ATOM 26138 H HB . VAL A 1 55 ? 0.855 -2.132 6.271 1.00 0.00 ? ? ? ? ? 55 VAL A HB 12 ATOM 26139 H HG11 . VAL A 1 55 ? 2.443 -0.612 4.252 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 12 ATOM 26140 H HG12 . VAL A 1 55 ? 0.701 -0.812 3.948 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 12 ATOM 26141 H HG13 . VAL A 1 55 ? 1.259 -0.039 5.451 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 12 ATOM 26142 H HG21 . VAL A 1 55 ? 0.571 -4.086 5.070 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 12 ATOM 26143 H HG22 . VAL A 1 55 ? 0.219 -2.864 3.824 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 12 ATOM 26144 H HG23 . VAL A 1 55 ? 1.812 -3.658 3.867 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 12 ATOM 26145 N N . ARG A 1 56 ? 4.466 -0.836 6.705 1.00 0.00 ? ? ? ? ? 56 ARG A N 12 ATOM 26146 C CA . ARG A 1 56 ? 5.029 0.101 7.663 1.00 0.00 ? ? ? ? ? 56 ARG A CA 12 ATOM 26147 C C . ARG A 1 56 ? 5.173 1.486 7.029 1.00 0.00 ? ? ? ? ? 56 ARG A C 12 ATOM 26148 O O . ARG A 1 56 ? 4.968 1.646 5.826 1.00 0.00 ? ? ? ? ? 56 ARG A O 12 ATOM 26149 C CB . ARG A 1 56 ? 6.398 -0.371 8.156 1.00 0.00 ? ? ? ? ? 56 ARG A CB 12 ATOM 26150 C CG . ARG A 1 56 ? 6.272 -1.661 8.970 1.00 0.00 ? ? ? ? ? 56 ARG A CG 12 ATOM 26151 C CD . ARG A 1 56 ? 6.607 -2.884 8.114 1.00 0.00 ? ? ? ? ? 56 ARG A CD 12 ATOM 26152 N NE . ARG A 1 56 ? 7.186 -3.951 8.960 1.00 0.00 ? ? ? ? ? 56 ARG A NE 12 ATOM 26153 C CZ . ARG A 1 56 ? 8.482 -4.027 9.293 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 12 ATOM 26154 N NH1 . ARG A 1 56 ? 9.342 -3.098 8.852 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 12 ATOM 26155 N NH2 . ARG A 1 56 ? 8.918 -5.031 10.065 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 12 ATOM 26156 H H . ARG A 1 56 ? 4.942 -0.879 5.827 1.00 0.00 ? ? ? ? ? 56 ARG A H 12 ATOM 26157 H HA . ARG A 1 56 ? 4.315 0.119 8.487 1.00 0.00 ? ? ? ? ? 56 ARG A HA 12 ATOM 26158 H HB2 . ARG A 1 56 ? 7.058 -0.537 7.305 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 12 ATOM 26159 H HB3 . ARG A 1 56 ? 6.856 0.406 8.768 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 12 ATOM 26160 H HG2 . ARG A 1 56 ? 6.942 -1.620 9.829 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 12 ATOM 26161 H HG3 . ARG A 1 56 ? 5.258 -1.752 9.360 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 12 ATOM 26162 H HD2 . ARG A 1 56 ? 5.708 -3.249 7.618 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 12 ATOM 26163 H HD3 . ARG A 1 56 ? 7.313 -2.607 7.330 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 12 ATOM 26164 H HE . ARG A 1 56 ? 6.571 -4.660 9.306 1.00 0.00 ? ? ? ? ? 56 ARG A HE 12 ATOM 26165 H HH11 . ARG A 1 56 ? 9.016 -2.349 8.275 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 12 ATOM 26166 H HH12 . ARG A 1 56 ? 10.309 -3.155 9.100 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 12 ATOM 26167 H HH21 . ARG A 1 56 ? 8.276 -5.724 10.394 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 12 ATOM 26168 H HH22 . ARG A 1 56 ? 9.885 -5.088 10.313 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 12 ATOM 26169 N N . THR A 1 57 ? 5.523 2.451 7.866 1.00 0.00 ? ? ? ? ? 57 THR A N 12 ATOM 26170 C CA . THR A 1 57 ? 5.697 3.817 7.402 1.00 0.00 ? ? ? ? ? 57 THR A CA 12 ATOM 26171 C C . THR A 1 57 ? 6.677 4.567 8.306 1.00 0.00 ? ? ? ? ? 57 THR A C 12 ATOM 26172 O O . THR A 1 57 ? 7.064 4.064 9.360 1.00 0.00 ? ? ? ? ? 57 THR A O 12 ATOM 26173 C CB . THR A 1 57 ? 4.316 4.472 7.330 1.00 0.00 ? ? ? ? ? 57 THR A CB 12 ATOM 26174 O OG1 . THR A 1 57 ? 4.586 5.809 6.918 1.00 0.00 ? ? ? ? ? 57 THR A OG1 12 ATOM 26175 C CG2 . THR A 1 57 ? 3.670 4.629 8.708 1.00 0.00 ? ? ? ? ? 57 THR A CG2 12 ATOM 26176 H H . THR A 1 57 ? 5.687 2.313 8.842 1.00 0.00 ? ? ? ? ? 57 THR A H 12 ATOM 26177 H HA . THR A 1 57 ? 6.138 3.789 6.406 1.00 0.00 ? ? ? ? ? 57 THR A HA 12 ATOM 26178 H HB . THR A 1 57 ? 3.661 3.924 6.653 1.00 0.00 ? ? ? ? ? 57 THR A HB 12 ATOM 26179 H HG1 . THR A 1 57 ? 4.937 6.340 7.689 1.00 0.00 ? ? ? ? ? 57 THR A HG1 12 ATOM 26180 H HG21 . THR A 1 57 ? 3.199 5.610 8.778 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 12 ATOM 26181 H HG22 . THR A 1 57 ? 2.916 3.854 8.846 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 12 ATOM 26182 H HG23 . THR A 1 57 ? 4.433 4.535 9.480 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 12 ATOM 26183 N N . THR A 1 58 ? 7.052 5.757 7.861 1.00 0.00 ? ? ? ? ? 58 THR A N 12 ATOM 26184 C CA . THR A 1 58 ? 7.980 6.581 8.616 1.00 0.00 ? ? ? ? ? 58 THR A CA 12 ATOM 26185 C C . THR A 1 58 ? 7.225 7.440 9.633 1.00 0.00 ? ? ? ? ? 58 THR A C 12 ATOM 26186 O O . THR A 1 58 ? 7.754 8.437 10.123 1.00 0.00 ? ? ? ? ? 58 THR A O 12 ATOM 26187 C CB . THR A 1 58 ? 8.803 7.401 7.621 1.00 0.00 ? ? ? ? ? 58 THR A CB 12 ATOM 26188 O OG1 . THR A 1 58 ? 7.841 7.881 6.686 1.00 0.00 ? ? ? ? ? 58 THR A OG1 12 ATOM 26189 C CG2 . THR A 1 58 ? 9.739 6.531 6.778 1.00 0.00 ? ? ? ? ? 58 THR A CG2 12 ATOM 26190 H H . THR A 1 58 ? 6.733 6.159 7.002 1.00 0.00 ? ? ? ? ? 58 THR A H 12 ATOM 26191 H HA . THR A 1 58 ? 8.641 5.924 9.181 1.00 0.00 ? ? ? ? ? 58 THR A HA 12 ATOM 26192 H HB . THR A 1 58 ? 9.358 8.189 8.130 1.00 0.00 ? ? ? ? ? 58 THR A HB 12 ATOM 26193 H HG1 . THR A 1 58 ? 7.286 8.599 7.105 1.00 0.00 ? ? ? ? ? 58 THR A HG1 12 ATOM 26194 H HG21 . THR A 1 58 ? 9.729 6.880 5.746 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 12 ATOM 26195 H HG22 . THR A 1 58 ? 10.752 6.597 7.175 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 12 ATOM 26196 H HG23 . THR A 1 58 ? 9.402 5.495 6.814 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 12 ATOM 26197 N N . ALA A 1 59 ? 6.000 7.023 9.918 1.00 0.00 ? ? ? ? ? 59 ALA A N 12 ATOM 26198 C CA . ALA A 1 59 ? 5.167 7.742 10.867 1.00 0.00 ? ? ? ? ? 59 ALA A CA 12 ATOM 26199 C C . ALA A 1 59 ? 3.914 6.917 11.166 1.00 0.00 ? ? ? ? ? 59 ALA A C 12 ATOM 26200 O O . ALA A 1 59 ? 2.821 7.255 10.715 1.00 0.00 ? ? ? ? ? 59 ALA A O 12 ATOM 26201 C CB . ALA A 1 59 ? 4.834 9.126 10.308 1.00 0.00 ? ? ? ? ? 59 ALA A CB 12 ATOM 26202 H H . ALA A 1 59 ? 5.578 6.212 9.515 1.00 0.00 ? ? ? ? ? 59 ALA A H 12 ATOM 26203 H HA . ALA A 1 59 ? 5.740 7.863 11.787 1.00 0.00 ? ? ? ? ? 59 ALA A HA 12 ATOM 26204 H HB1 . ALA A 1 59 ? 5.214 9.208 9.289 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 12 ATOM 26205 H HB2 . ALA A 1 59 ? 3.753 9.266 10.305 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 12 ATOM 26206 H HB3 . ALA A 1 59 ? 5.298 9.891 10.931 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 12 ATOM 26207 N N . PRO A 1 60 ? 4.120 5.821 11.946 1.00 0.00 ? ? ? ? ? 60 PRO A N 12 ATOM 26208 C CA . PRO A 1 60 ? 3.020 4.945 12.310 1.00 0.00 ? ? ? ? ? 60 PRO A CA 12 ATOM 26209 C C . PRO A 1 60 ? 2.140 5.587 13.385 1.00 0.00 ? ? ? ? ? 60 PRO A C 12 ATOM 26210 O O . PRO A 1 60 ? 1.037 5.114 13.654 1.00 0.00 ? ? ? ? ? 60 PRO A O 12 ATOM 26211 C CB . PRO A 1 60 ? 3.680 3.657 12.774 1.00 0.00 ? ? ? ? ? 60 PRO A CB 12 ATOM 26212 C CG . PRO A 1 60 ? 5.121 4.018 13.093 1.00 0.00 ? ? ? ? ? 60 PRO A CG 12 ATOM 26213 C CD . PRO A 1 60 ? 5.400 5.389 12.498 1.00 0.00 ? ? ? ? ? 60 PRO A CD 12 ATOM 26214 H HA . PRO A 1 60 ? 2.422 4.793 11.523 1.00 0.00 ? ? ? ? ? 60 PRO A HA 12 ATOM 26215 H HB2 . PRO A 1 60 ? 3.175 3.254 13.652 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 12 ATOM 26216 H HB3 . PRO A 1 60 ? 3.631 2.892 12.000 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 12 ATOM 26217 H HG2 . PRO A 1 60 ? 5.283 4.030 14.171 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 12 ATOM 26218 H HG3 . PRO A 1 60 ? 5.802 3.276 12.677 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 12 ATOM 26219 H HD2 . PRO A 1 60 ? 5.759 6.084 13.257 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 12 ATOM 26220 H HD3 . PRO A 1 60 ? 6.167 5.337 11.725 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 12 ATOM 26221 N N . GLU A 1 61 ? 2.662 6.655 13.971 1.00 0.00 ? ? ? ? ? 61 GLU A N 12 ATOM 26222 C CA . GLU A 1 61 ? 1.939 7.367 15.011 1.00 0.00 ? ? ? ? ? 61 GLU A CA 12 ATOM 26223 C C . GLU A 1 61 ? 1.105 8.495 14.400 1.00 0.00 ? ? ? ? ? 61 GLU A C 12 ATOM 26224 O O . GLU A 1 61 ? 0.699 9.421 15.100 1.00 0.00 ? ? ? ? ? 61 GLU A O 12 ATOM 26225 C CB . GLU A 1 61 ? 2.897 7.907 16.074 1.00 0.00 ? ? ? ? ? 61 GLU A CB 12 ATOM 26226 C CG . GLU A 1 61 ? 3.835 8.961 15.482 1.00 0.00 ? ? ? ? ? 61 GLU A CG 12 ATOM 26227 C CD . GLU A 1 61 ? 4.754 9.543 16.559 1.00 0.00 ? ? ? ? ? 61 GLU A CD 12 ATOM 26228 O OE1 . GLU A 1 61 ? 4.577 10.740 16.869 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 12 ATOM 26229 O OE2 . GLU A 1 61 ? 5.613 8.777 17.046 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 12 ATOM 26230 H H . GLU A 1 61 ? 3.560 7.033 13.747 1.00 0.00 ? ? ? ? ? 61 GLU A H 12 ATOM 26231 H HA . GLU A 1 61 ? 1.281 6.626 15.466 1.00 0.00 ? ? ? ? ? 61 GLU A HA 12 ATOM 26232 H HB2 . GLU A 1 61 ? 2.327 8.342 16.895 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 12 ATOM 26233 H HB3 . GLU A 1 61 ? 3.482 7.087 16.492 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 12 ATOM 26234 H HG2 . GLU A 1 61 ? 4.435 8.514 14.689 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 12 ATOM 26235 H HG3 . GLU A 1 61 ? 3.249 9.760 15.028 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 12 ATOM 26236 N N . LYS A 1 62 ? 0.875 8.381 13.100 1.00 0.00 ? ? ? ? ? 62 LYS A N 12 ATOM 26237 C CA . LYS A 1 62 ? 0.097 9.379 12.387 1.00 0.00 ? ? ? ? ? 62 LYS A CA 12 ATOM 26238 C C . LYS A 1 62 ? -0.869 8.679 11.429 1.00 0.00 ? ? ? ? ? 62 LYS A C 12 ATOM 26239 O O . LYS A 1 62 ? -2.055 9.006 11.389 1.00 0.00 ? ? ? ? ? 62 LYS A O 12 ATOM 26240 C CB . LYS A 1 62 ? 1.021 10.388 11.700 1.00 0.00 ? ? ? ? ? 62 LYS A CB 12 ATOM 26241 C CG . LYS A 1 62 ? 1.848 11.162 12.728 1.00 0.00 ? ? ? ? ? 62 LYS A CG 12 ATOM 26242 C CD . LYS A 1 62 ? 3.133 11.706 12.101 1.00 0.00 ? ? ? ? ? 62 LYS A CD 12 ATOM 26243 C CE . LYS A 1 62 ? 2.820 12.618 10.913 1.00 0.00 ? ? ? ? ? 62 LYS A CE 12 ATOM 26244 N NZ . LYS A 1 62 ? 3.427 12.082 9.674 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 12 ATOM 26245 H H . LYS A 1 62 ? 1.209 7.624 12.537 1.00 0.00 ? ? ? ? ? 62 LYS A H 12 ATOM 26246 H HA . LYS A 1 62 ? -0.486 9.928 13.126 1.00 0.00 ? ? ? ? ? 62 LYS A HA 12 ATOM 26247 H HB2 . LYS A 1 62 ? 1.686 9.867 11.011 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 12 ATOM 26248 H HB3 . LYS A 1 62 ? 0.428 11.083 11.106 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 12 ATOM 26249 H HG2 . LYS A 1 62 ? 1.258 11.986 13.129 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 12 ATOM 26250 H HG3 . LYS A 1 62 ? 2.095 10.511 13.566 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 12 ATOM 26251 H HD2 . LYS A 1 62 ? 3.702 12.259 12.849 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 12 ATOM 26252 H HD3 . LYS A 1 62 ? 3.760 10.877 11.772 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 12 ATOM 26253 H HE2 . LYS A 1 62 ? 1.741 12.705 10.788 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 12 ATOM 26254 H HE3 . LYS A 1 62 ? 3.200 13.621 11.107 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 12 ATOM 26255 H HZ1 . LYS A 1 62 ? 3.042 11.181 9.477 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 12 ATOM 26256 H HZ2 . LYS A 1 62 ? 3.233 12.702 8.913 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 12 ATOM 26257 H HZ3 . LYS A 1 62 ? 4.417 12.003 9.795 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 12 ATOM 26258 N N . TYR A 1 63 ? -0.327 7.730 10.682 1.00 0.00 ? ? ? ? ? 63 TYR A N 12 ATOM 26259 C CA . TYR A 1 63 ? -1.126 6.980 9.727 1.00 0.00 ? ? ? ? ? 63 TYR A CA 12 ATOM 26260 C C . TYR A 1 63 ? -1.473 5.594 10.272 1.00 0.00 ? ? ? ? ? 63 TYR A C 12 ATOM 26261 O O . TYR A 1 63 ? -0.583 4.794 10.558 1.00 0.00 ? ? ? ? ? 63 TYR A O 12 ATOM 26262 C CB . TYR A 1 63 ? -0.254 6.822 8.480 1.00 0.00 ? ? ? ? ? 63 TYR A CB 12 ATOM 26263 C CG . TYR A 1 63 ? 0.298 8.140 7.935 1.00 0.00 ? ? ? ? ? 63 TYR A CG 12 ATOM 26264 C CD1 . TYR A 1 63 ? 1.641 8.432 8.064 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 12 ATOM 26265 C CD2 . TYR A 1 63 ? -0.546 9.038 7.314 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 12 ATOM 26266 C CE1 . TYR A 1 63 ? 2.161 9.673 7.551 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 12 ATOM 26267 C CE2 . TYR A 1 63 ? -0.026 10.279 6.801 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 12 ATOM 26268 C CZ . TYR A 1 63 ? 1.302 10.535 6.945 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 12 ATOM 26269 O OH . TYR A 1 63 ? 1.793 11.707 6.460 1.00 0.00 ? ? ? ? ? 63 TYR A OH 12 ATOM 26270 H H . TYR A 1 63 ? 0.638 7.470 10.720 1.00 0.00 ? ? ? ? ? 63 TYR A H 12 ATOM 26271 H HA . TYR A 1 63 ? -2.048 7.535 9.552 1.00 0.00 ? ? ? ? ? 63 TYR A HA 12 ATOM 26272 H HB2 . TYR A 1 63 ? 0.580 6.160 8.713 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 12 ATOM 26273 H HB3 . TYR A 1 63 ? -0.839 6.335 7.700 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 12 ATOM 26274 H HD1 . TYR A 1 63 ? 2.308 7.723 8.555 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 12 ATOM 26275 H HD2 . TYR A 1 63 ? -1.607 8.808 7.212 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 12 ATOM 26276 H HE1 . TYR A 1 63 ? 3.219 9.916 7.647 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 12 ATOM 26277 H HE2 . TYR A 1 63 ? -0.682 10.997 6.308 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 12 ATOM 26278 H HH . TYR A 1 63 ? 2.563 11.528 5.848 1.00 0.00 ? ? ? ? ? 63 TYR A HH 12 ATOM 26279 N N . ARG A 1 64 ? -2.770 5.350 10.398 1.00 0.00 ? ? ? ? ? 64 ARG A N 12 ATOM 26280 C CA . ARG A 1 64 ? -3.246 4.074 10.904 1.00 0.00 ? ? ? ? ? 64 ARG A CA 12 ATOM 26281 C C . ARG A 1 64 ? -3.189 3.013 9.803 1.00 0.00 ? ? ? ? ? 64 ARG A C 12 ATOM 26282 O O . ARG A 1 64 ? -4.039 2.989 8.914 1.00 0.00 ? ? ? ? ? 64 ARG A O 12 ATOM 26283 C CB . ARG A 1 64 ? -4.681 4.187 11.420 1.00 0.00 ? ? ? ? ? 64 ARG A CB 12 ATOM 26284 C CG . ARG A 1 64 ? -5.077 2.942 12.218 1.00 0.00 ? ? ? ? ? 64 ARG A CG 12 ATOM 26285 C CD . ARG A 1 64 ? -5.468 3.311 13.650 1.00 0.00 ? ? ? ? ? 64 ARG A CD 12 ATOM 26286 N NE . ARG A 1 64 ? -6.936 3.468 13.750 1.00 0.00 ? ? ? ? ? 64 ARG A NE 12 ATOM 26287 C CZ . ARG A 1 64 ? -7.813 2.476 13.542 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 12 ATOM 26288 N NH1 . ARG A 1 64 ? -7.376 1.251 13.222 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 12 ATOM 26289 N NH2 . ARG A 1 64 ? -9.128 2.710 13.654 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 12 ATOM 26290 H H . ARG A 1 64 ? -3.487 6.006 10.163 1.00 0.00 ? ? ? ? ? 64 ARG A H 12 ATOM 26291 H HA . ARG A 1 64 ? -2.568 3.827 11.721 1.00 0.00 ? ? ? ? ? 64 ARG A HA 12 ATOM 26292 H HB2 . ARG A 1 64 ? -4.777 5.072 12.049 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 12 ATOM 26293 H HB3 . ARG A 1 64 ? -5.364 4.317 10.581 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 12 ATOM 26294 H HG2 . ARG A 1 64 ? -5.911 2.441 11.727 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 12 ATOM 26295 H HG3 . ARG A 1 64 ? -4.246 2.237 12.234 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 12 ATOM 26296 H HD2 . ARG A 1 64 ? -5.129 2.536 14.339 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 12 ATOM 26297 H HD3 . ARG A 1 64 ? -4.974 4.237 13.944 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 12 ATOM 26298 H HE . ARG A 1 64 ? -7.296 4.370 13.986 1.00 0.00 ? ? ? ? ? 64 ARG A HE 12 ATOM 26299 H HH11 . ARG A 1 64 ? -6.395 1.076 13.139 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 12 ATOM 26300 H HH12 . ARG A 1 64 ? -8.031 0.511 13.067 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 12 ATOM 26301 H HH21 . ARG A 1 64 ? -9.454 3.625 13.892 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 12 ATOM 26302 H HH22 . ARG A 1 64 ? -9.783 1.971 13.499 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 12 ATOM 26303 N N . VAL A 1 65 ? -2.179 2.161 9.898 1.00 0.00 ? ? ? ? ? 65 VAL A N 12 ATOM 26304 C CA . VAL A 1 65 ? -2.000 1.100 8.921 1.00 0.00 ? ? ? ? ? 65 VAL A CA 12 ATOM 26305 C C . VAL A 1 65 ? -2.533 -0.213 9.498 1.00 0.00 ? ? ? ? ? 65 VAL A C 12 ATOM 26306 O O . VAL A 1 65 ? -2.112 -0.640 10.572 1.00 0.00 ? ? ? ? ? 65 VAL A O 12 ATOM 26307 C CB . VAL A 1 65 ? -0.531 1.016 8.502 1.00 0.00 ? ? ? ? ? 65 VAL A CB 12 ATOM 26308 C CG1 . VAL A 1 65 ? -0.380 0.260 7.181 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 12 ATOM 26309 C CG2 . VAL A 1 65 ? 0.094 2.410 8.412 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 12 ATOM 26310 H H . VAL A 1 65 ? -1.492 2.187 10.624 1.00 0.00 ? ? ? ? ? 65 VAL A H 12 ATOM 26311 H HA . VAL A 1 65 ? -2.588 1.361 8.041 1.00 0.00 ? ? ? ? ? 65 VAL A HA 12 ATOM 26312 H HB . VAL A 1 65 ? 0.005 0.459 9.270 1.00 0.00 ? ? ? ? ? 65 VAL A HB 12 ATOM 26313 H HG11 . VAL A 1 65 ? -0.209 0.972 6.373 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 12 ATOM 26314 H HG12 . VAL A 1 65 ? 0.466 -0.423 7.248 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 12 ATOM 26315 H HG13 . VAL A 1 65 ? -1.289 -0.306 6.980 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 12 ATOM 26316 H HG21 . VAL A 1 65 ? -0.324 2.940 7.556 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 12 ATOM 26317 H HG22 . VAL A 1 65 ? -0.123 2.965 9.324 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 12 ATOM 26318 H HG23 . VAL A 1 65 ? 1.173 2.318 8.290 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 12 ATOM 26319 N N . LYS A 1 66 ? -3.451 -0.818 8.758 1.00 0.00 ? ? ? ? ? 66 LYS A N 12 ATOM 26320 C CA . LYS A 1 66 ? -4.046 -2.074 9.182 1.00 0.00 ? ? ? ? ? 66 LYS A CA 12 ATOM 26321 C C . LYS A 1 66 ? -4.740 -2.733 7.989 1.00 0.00 ? ? ? ? ? 66 LYS A C 12 ATOM 26322 O O . LYS A 1 66 ? -5.469 -2.075 7.248 1.00 0.00 ? ? ? ? ? 66 LYS A O 12 ATOM 26323 C CB . LYS A 1 66 ? -4.967 -1.852 10.384 1.00 0.00 ? ? ? ? ? 66 LYS A CB 12 ATOM 26324 C CG . LYS A 1 66 ? -5.762 -3.118 10.707 1.00 0.00 ? ? ? ? ? 66 LYS A CG 12 ATOM 26325 C CD . LYS A 1 66 ? -7.204 -2.779 11.087 1.00 0.00 ? ? ? ? ? 66 LYS A CD 12 ATOM 26326 C CE . LYS A 1 66 ? -8.176 -3.204 9.984 1.00 0.00 ? ? ? ? ? 66 LYS A CE 12 ATOM 26327 N NZ . LYS A 1 66 ? -9.498 -3.539 10.559 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 12 ATOM 26328 H H . LYS A 1 66 ? -3.788 -0.464 7.885 1.00 0.00 ? ? ? ? ? 66 LYS A H 12 ATOM 26329 H HA . LYS A 1 66 ? -3.236 -2.724 9.513 1.00 0.00 ? ? ? ? ? 66 LYS A HA 12 ATOM 26330 H HB2 . LYS A 1 66 ? -4.376 -1.558 11.251 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 12 ATOM 26331 H HB3 . LYS A 1 66 ? -5.653 -1.031 10.173 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 12 ATOM 26332 H HG2 . LYS A 1 66 ? -5.756 -3.785 9.845 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 12 ATOM 26333 H HG3 . LYS A 1 66 ? -5.282 -3.653 11.527 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 12 ATOM 26334 H HD2 . LYS A 1 66 ? -7.466 -3.278 12.019 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 12 ATOM 26335 H HD3 . LYS A 1 66 ? -7.295 -1.707 11.263 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 12 ATOM 26336 H HE2 . LYS A 1 66 ? -8.283 -2.401 9.255 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 12 ATOM 26337 H HE3 . LYS A 1 66 ? -7.776 -4.067 9.451 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 12 ATOM 26338 H HZ1 . LYS A 1 66 ? -9.832 -2.766 11.099 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 12 ATOM 26339 H HZ2 . LYS A 1 66 ? -10.144 -3.733 9.820 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 12 ATOM 26340 H HZ3 . LYS A 1 66 ? -9.412 -4.343 11.147 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 12 ATOM 26341 N N . PRO A 1 67 ? -4.483 -4.060 7.835 1.00 0.00 ? ? ? ? ? 67 PRO A N 12 ATOM 26342 C CA . PRO A 1 67 ? -3.608 -4.764 8.757 1.00 0.00 ? ? ? ? ? 67 PRO A CA 12 ATOM 26343 C C . PRO A 1 67 ? -2.141 -4.414 8.497 1.00 0.00 ? ? ? ? ? 67 PRO A C 12 ATOM 26344 O O . PRO A 1 67 ? -1.694 -4.409 7.351 1.00 0.00 ? ? ? ? ? 67 PRO A O 12 ATOM 26345 C CB . PRO A 1 67 ? -3.914 -6.237 8.543 1.00 0.00 ? ? ? ? ? 67 PRO A CB 12 ATOM 26346 C CG . PRO A 1 67 ? -4.605 -6.327 7.192 1.00 0.00 ? ? ? ? ? 67 PRO A CG 12 ATOM 26347 C CD . PRO A 1 67 ? -5.016 -4.921 6.784 1.00 0.00 ? ? ? ? ? 67 PRO A CD 12 ATOM 26348 H HA . PRO A 1 67 ? -3.794 -4.480 9.698 1.00 0.00 ? ? ? ? ? 67 PRO A HA 12 ATOM 26349 H HB2 . PRO A 1 67 ? -3.000 -6.832 8.554 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 12 ATOM 26350 H HB3 . PRO A 1 67 ? -4.555 -6.623 9.335 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 12 ATOM 26351 H HG2 . PRO A 1 67 ? -3.935 -6.759 6.448 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 12 ATOM 26352 H HG3 . PRO A 1 67 ? -5.477 -6.977 7.251 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 12 ATOM 26353 H HD2 . PRO A 1 67 ? -4.606 -4.656 5.809 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 12 ATOM 26354 H HD3 . PRO A 1 67 ? -6.099 -4.831 6.710 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 12 ATOM 26355 N N . SER A 1 68 ? -1.433 -4.130 9.580 1.00 0.00 ? ? ? ? ? 68 SER A N 12 ATOM 26356 C CA . SER A 1 68 ? -0.026 -3.779 9.483 1.00 0.00 ? ? ? ? ? 68 SER A CA 12 ATOM 26357 C C . SER A 1 68 ? 0.831 -4.876 10.118 1.00 0.00 ? ? ? ? ? 68 SER A C 12 ATOM 26358 O O . SER A 1 68 ? 1.772 -4.585 10.855 1.00 0.00 ? ? ? ? ? 68 SER A O 12 ATOM 26359 C CB . SER A 1 68 ? 0.254 -2.432 10.153 1.00 0.00 ? ? ? ? ? 68 SER A CB 12 ATOM 26360 O OG . SER A 1 68 ? 0.116 -2.502 11.570 1.00 0.00 ? ? ? ? ? 68 SER A OG 12 ATOM 26361 H H . SER A 1 68 ? -1.804 -4.136 10.509 1.00 0.00 ? ? ? ? ? 68 SER A H 12 ATOM 26362 H HA . SER A 1 68 ? 0.180 -3.703 8.415 1.00 0.00 ? ? ? ? ? 68 SER A HA 12 ATOM 26363 H HB2 . SER A 1 68 ? 1.263 -2.105 9.902 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 12 ATOM 26364 H HB3 . SER A 1 68 ? -0.431 -1.682 9.759 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 12 ATOM 26365 H HG . SER A 1 68 ? -0.348 -3.349 11.827 1.00 0.00 ? ? ? ? ? 68 SER A HG 12 ATOM 26366 N N . ASN A 1 69 ? 0.476 -6.114 9.809 1.00 0.00 ? ? ? ? ? 69 ASN A N 12 ATOM 26367 C CA . ASN A 1 69 ? 1.201 -7.256 10.340 1.00 0.00 ? ? ? ? ? 69 ASN A CA 12 ATOM 26368 C C . ASN A 1 69 ? 0.368 -8.523 10.136 1.00 0.00 ? ? ? ? ? 69 ASN A C 12 ATOM 26369 O O . ASN A 1 69 ? -0.137 -9.099 11.099 1.00 0.00 ? ? ? ? ? 69 ASN A O 12 ATOM 26370 C CB . ASN A 1 69 ? 1.459 -7.095 11.839 1.00 0.00 ? ? ? ? ? 69 ASN A CB 12 ATOM 26371 C CG . ASN A 1 69 ? 0.201 -6.612 12.564 1.00 0.00 ? ? ? ? ? 69 ASN A CG 12 ATOM 26372 O OD1 . ASN A 1 69 ? -0.886 -6.568 12.012 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 12 ATOM 26373 N ND2 . ASN A 1 69 ? 0.409 -6.253 13.827 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 12 ATOM 26374 H H . ASN A 1 69 ? -0.291 -6.342 9.208 1.00 0.00 ? ? ? ? ? 69 ASN A H 12 ATOM 26375 H HA . ASN A 1 69 ? 2.140 -7.281 9.787 1.00 0.00 ? ? ? ? ? 69 ASN A HA 12 ATOM 26376 H HB2 . ASN A 1 69 ? 1.782 -8.048 12.260 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 12 ATOM 26377 H HB3 . ASN A 1 69 ? 2.270 -6.385 11.998 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 12 ATOM 26378 H HD21 . ASN A 1 69 ? 1.326 -6.314 14.220 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 12 ATOM 26379 H HD22 . ASN A 1 69 ? -0.353 -5.922 14.385 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 12 ATOM 26380 N N . SER A 1 70 ? 0.250 -8.920 8.878 1.00 0.00 ? ? ? ? ? 70 SER A N 12 ATOM 26381 C CA . SER A 1 70 ? -0.513 -10.108 8.536 1.00 0.00 ? ? ? ? ? 70 SER A CA 12 ATOM 26382 C C . SER A 1 70 ? 0.046 -10.739 7.259 1.00 0.00 ? ? ? ? ? 70 SER A C 12 ATOM 26383 O O . SER A 1 70 ? 1.152 -10.413 6.833 1.00 0.00 ? ? ? ? ? 70 SER A O 12 ATOM 26384 C CB . SER A 1 70 ? -1.996 -9.779 8.360 1.00 0.00 ? ? ? ? ? 70 SER A CB 12 ATOM 26385 O OG . SER A 1 70 ? -2.833 -10.684 9.076 1.00 0.00 ? ? ? ? ? 70 SER A OG 12 ATOM 26386 H H . SER A 1 70 ? 0.664 -8.446 8.101 1.00 0.00 ? ? ? ? ? 70 SER A H 12 ATOM 26387 H HA . SER A 1 70 ? -0.389 -10.784 9.382 1.00 0.00 ? ? ? ? ? 70 SER A HA 12 ATOM 26388 H HB2 . SER A 1 70 ? -2.185 -8.762 8.704 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 12 ATOM 26389 H HB3 . SER A 1 70 ? -2.252 -9.810 7.301 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 12 ATOM 26390 H HG . SER A 1 70 ? -3.682 -10.836 8.572 1.00 0.00 ? ? ? ? ? 70 SER A HG 12 ATOM 26391 N N . SER A 1 71 ? -0.746 -11.632 6.683 1.00 0.00 ? ? ? ? ? 71 SER A N 12 ATOM 26392 C CA . SER A 1 71 ? -0.345 -12.311 5.463 1.00 0.00 ? ? ? ? ? 71 SER A CA 12 ATOM 26393 C C . SER A 1 71 ? -1.535 -12.416 4.506 1.00 0.00 ? ? ? ? ? 71 SER A C 12 ATOM 26394 O O . SER A 1 71 ? -2.662 -12.086 4.873 1.00 0.00 ? ? ? ? ? 71 SER A O 12 ATOM 26395 C CB . SER A 1 71 ? 0.216 -13.702 5.765 1.00 0.00 ? ? ? ? ? 71 SER A CB 12 ATOM 26396 O OG . SER A 1 71 ? 1.140 -13.680 6.850 1.00 0.00 ? ? ? ? ? 71 SER A OG 12 ATOM 26397 H H . SER A 1 71 ? -1.645 -11.892 7.035 1.00 0.00 ? ? ? ? ? 71 SER A H 12 ATOM 26398 H HA . SER A 1 71 ? 0.439 -11.690 5.031 1.00 0.00 ? ? ? ? ? 71 SER A HA 12 ATOM 26399 H HB2 . SER A 1 71 ? -0.604 -14.380 6.001 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 12 ATOM 26400 H HB3 . SER A 1 71 ? 0.709 -14.095 4.877 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 12 ATOM 26401 H HG . SER A 1 71 ? 0.723 -13.240 7.645 1.00 0.00 ? ? ? ? ? 71 SER A HG 12 ATOM 26402 N N . CYS A 1 72 ? -1.244 -12.876 3.298 1.00 0.00 ? ? ? ? ? 72 CYS A N 12 ATOM 26403 C CA . CYS A 1 72 ? -2.276 -13.028 2.287 1.00 0.00 ? ? ? ? ? 72 CYS A CA 12 ATOM 26404 C C . CYS A 1 72 ? -2.119 -14.407 1.645 1.00 0.00 ? ? ? ? ? 72 CYS A C 12 ATOM 26405 O O . CYS A 1 72 ? -1.105 -14.689 1.008 1.00 0.00 ? ? ? ? ? 72 CYS A O 12 ATOM 26406 C CB . CYS A 1 72 ? -2.219 -11.905 1.248 1.00 0.00 ? ? ? ? ? 72 CYS A CB 12 ATOM 26407 S SG . CYS A 1 72 ? -3.409 -12.241 -0.101 1.00 0.00 ? ? ? ? ? 72 CYS A SG 12 ATOM 26408 H H . CYS A 1 72 ? -0.325 -13.142 3.008 1.00 0.00 ? ? ? ? ? 72 CYS A H 12 ATOM 26409 H HA . CYS A 1 72 ? -3.233 -12.946 2.801 1.00 0.00 ? ? ? ? ? 72 CYS A HA 12 ATOM 26410 H HB2 . CYS A 1 72 ? -2.452 -10.951 1.720 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 12 ATOM 26411 H HB3 . CYS A 1 72 ? -1.211 -11.823 0.843 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 12 ATOM 26412 H HG . CYS A 1 72 ? -2.748 -13.275 -0.615 1.00 0.00 ? ? ? ? ? 72 CYS A HG 12 ATOM 26413 N N . ASP A 1 73 ? -3.139 -15.232 1.834 1.00 0.00 ? ? ? ? ? 73 ASP A N 12 ATOM 26414 C CA . ASP A 1 73 ? -3.128 -16.576 1.281 1.00 0.00 ? ? ? ? ? 73 ASP A CA 12 ATOM 26415 C C . ASP A 1 73 ? -2.897 -16.499 -0.230 1.00 0.00 ? ? ? ? ? 73 ASP A C 12 ATOM 26416 O O . ASP A 1 73 ? -3.070 -15.442 -0.835 1.00 0.00 ? ? ? ? ? 73 ASP A O 12 ATOM 26417 C CB . ASP A 1 73 ? -4.464 -17.281 1.520 1.00 0.00 ? ? ? ? ? 73 ASP A CB 12 ATOM 26418 C CG . ASP A 1 73 ? -4.620 -17.919 2.902 1.00 0.00 ? ? ? ? ? 73 ASP A CG 12 ATOM 26419 O OD1 . ASP A 1 73 ? -3.946 -17.429 3.833 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 12 ATOM 26420 O OD2 . ASP A 1 73 ? -5.411 -18.883 2.995 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 12 ATOM 26421 H H . ASP A 1 73 ? -3.961 -14.995 2.352 1.00 0.00 ? ? ? ? ? 73 ASP A H 12 ATOM 26422 H HA . ASP A 1 73 ? -2.321 -17.092 1.800 1.00 0.00 ? ? ? ? ? 73 ASP A HA 12 ATOM 26423 H HB2 . ASP A 1 73 ? -5.269 -16.560 1.376 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 12 ATOM 26424 H HB3 . ASP A 1 73 ? -4.590 -18.055 0.762 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 12 ATOM 26425 N N . PRO A 1 74 ? -2.501 -17.663 -0.811 1.00 0.00 ? ? ? ? ? 74 PRO A N 12 ATOM 26426 C CA . PRO A 1 74 ? -2.245 -17.738 -2.239 1.00 0.00 ? ? ? ? ? 74 PRO A CA 12 ATOM 26427 C C . PRO A 1 74 ? -3.554 -17.748 -3.031 1.00 0.00 ? ? ? ? ? 74 PRO A C 12 ATOM 26428 O O . PRO A 1 74 ? -4.502 -18.440 -2.661 1.00 0.00 ? ? ? ? ? 74 PRO A O 12 ATOM 26429 C CB . PRO A 1 74 ? -1.427 -19.005 -2.426 1.00 0.00 ? ? ? ? ? 74 PRO A CB 12 ATOM 26430 C CG . PRO A 1 74 ? -1.650 -19.834 -1.172 1.00 0.00 ? ? ? ? ? 74 PRO A CG 12 ATOM 26431 C CD . PRO A 1 74 ? -2.287 -18.934 -0.125 1.00 0.00 ? ? ? ? ? 74 PRO A CD 12 ATOM 26432 H HA . PRO A 1 74 ? -1.747 -16.927 -2.545 1.00 0.00 ? ? ? ? ? 74 PRO A HA 12 ATOM 26433 H HB2 . PRO A 1 74 ? -1.747 -19.549 -3.315 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 12 ATOM 26434 H HB3 . PRO A 1 74 ? -0.371 -18.772 -2.558 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 12 ATOM 26435 H HG2 . PRO A 1 74 ? -2.295 -20.686 -1.387 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 12 ATOM 26436 H HG3 . PRO A 1 74 ? -0.704 -20.235 -0.806 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 12 ATOM 26437 H HD2 . PRO A 1 74 ? -3.226 -19.352 0.238 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 12 ATOM 26438 H HD3 . PRO A 1 74 ? -1.636 -18.813 0.741 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 12 ATOM 26439 N N . GLY A 1 75 ? -3.565 -16.973 -4.105 1.00 0.00 ? ? ? ? ? 75 GLY A N 12 ATOM 26440 C CA . GLY A 1 75 ? -4.742 -16.885 -4.952 1.00 0.00 ? ? ? ? ? 75 GLY A CA 12 ATOM 26441 C C . GLY A 1 75 ? -5.769 -15.915 -4.365 1.00 0.00 ? ? ? ? ? 75 GLY A C 12 ATOM 26442 O O . GLY A 1 75 ? -6.935 -15.928 -4.755 1.00 0.00 ? ? ? ? ? 75 GLY A O 12 ATOM 26443 H H . GLY A 1 75 ? -2.790 -16.414 -4.399 1.00 0.00 ? ? ? ? ? 75 GLY A H 12 ATOM 26444 H HA2 . GLY A 1 75 ? -4.453 -16.554 -5.950 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 12 ATOM 26445 H HA3 . GLY A 1 75 ? -5.191 -17.872 -5.062 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 12 ATOM 26446 N N . ALA A 1 76 ? -5.298 -15.097 -3.435 1.00 0.00 ? ? ? ? ? 76 ALA A N 12 ATOM 26447 C CA . ALA A 1 76 ? -6.160 -14.122 -2.789 1.00 0.00 ? ? ? ? ? 76 ALA A CA 12 ATOM 26448 C C . ALA A 1 76 ? -5.478 -12.752 -2.807 1.00 0.00 ? ? ? ? ? 76 ALA A C 12 ATOM 26449 O O . ALA A 1 76 ? -4.375 -12.611 -3.334 1.00 0.00 ? ? ? ? ? 76 ALA A O 12 ATOM 26450 C CB . ALA A 1 76 ? -6.490 -14.591 -1.371 1.00 0.00 ? ? ? ? ? 76 ALA A CB 12 ATOM 26451 H H . ALA A 1 76 ? -4.348 -15.092 -3.123 1.00 0.00 ? ? ? ? ? 76 ALA A H 12 ATOM 26452 H HA . ALA A 1 76 ? -7.085 -14.065 -3.364 1.00 0.00 ? ? ? ? ? 76 ALA A HA 12 ATOM 26453 H HB1 . ALA A 1 76 ? -7.556 -14.463 -1.184 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 12 ATOM 26454 H HB2 . ALA A 1 76 ? -6.227 -15.644 -1.266 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 12 ATOM 26455 H HB3 . ALA A 1 76 ? -5.921 -14.001 -0.652 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 12 ATOM 26456 N N . SER A 1 77 ? -6.161 -11.779 -2.224 1.00 0.00 ? ? ? ? ? 77 SER A N 12 ATOM 26457 C CA . SER A 1 77 ? -5.635 -10.426 -2.166 1.00 0.00 ? ? ? ? ? 77 SER A CA 12 ATOM 26458 C C . SER A 1 77 ? -6.050 -9.758 -0.853 1.00 0.00 ? ? ? ? ? 77 SER A C 12 ATOM 26459 O O . SER A 1 77 ? -7.196 -9.883 -0.425 1.00 0.00 ? ? ? ? ? 77 SER A O 12 ATOM 26460 C CB . SER A 1 77 ? -6.115 -9.596 -3.358 1.00 0.00 ? ? ? ? ? 77 SER A CB 12 ATOM 26461 O OG . SER A 1 77 ? -7.466 -9.888 -3.702 1.00 0.00 ? ? ? ? ? 77 SER A OG 12 ATOM 26462 H H . SER A 1 77 ? -7.057 -11.902 -1.797 1.00 0.00 ? ? ? ? ? 77 SER A H 12 ATOM 26463 H HA . SER A 1 77 ? -4.551 -10.535 -2.213 1.00 0.00 ? ? ? ? ? 77 SER A HA 12 ATOM 26464 H HB2 . SER A 1 77 ? -6.022 -8.535 -3.122 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 12 ATOM 26465 H HB3 . SER A 1 77 ? -5.472 -9.789 -4.216 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 12 ATOM 26466 H HG . SER A 1 77 ? -7.531 -10.109 -4.675 1.00 0.00 ? ? ? ? ? 77 SER A HG 12 ATOM 26467 N N . ILE A 1 78 ? -5.095 -9.065 -0.251 1.00 0.00 ? ? ? ? ? 78 ILE A N 12 ATOM 26468 C CA . ILE A 1 78 ? -5.347 -8.378 1.005 1.00 0.00 ? ? ? ? ? 78 ILE A CA 12 ATOM 26469 C C . ILE A 1 78 ? -5.438 -6.872 0.748 1.00 0.00 ? ? ? ? ? 78 ILE A C 12 ATOM 26470 O O . ILE A 1 78 ? -4.953 -6.383 -0.271 1.00 0.00 ? ? ? ? ? 78 ILE A O 12 ATOM 26471 C CB . ILE A 1 78 ? -4.295 -8.762 2.047 1.00 0.00 ? ? ? ? ? 78 ILE A CB 12 ATOM 26472 C CG1 . ILE A 1 78 ? -4.763 -8.401 3.458 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 12 ATOM 26473 C CG2 . ILE A 1 78 ? -2.940 -8.134 1.714 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 12 ATOM 26474 C CD1 . ILE A 1 78 ? -4.489 -9.545 4.436 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 12 ATOM 26475 H H . ILE A 1 78 ? -4.165 -8.969 -0.605 1.00 0.00 ? ? ? ? ? 78 ILE A H 12 ATOM 26476 H HA . ILE A 1 78 ? -6.311 -8.723 1.378 1.00 0.00 ? ? ? ? ? 78 ILE A HA 12 ATOM 26477 H HB . ILE A 1 78 ? -4.164 -9.843 2.017 1.00 0.00 ? ? ? ? ? 78 ILE A HB 12 ATOM 26478 H HG12 . ILE A 1 78 ? -4.252 -7.499 3.795 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 12 ATOM 26479 H HG13 . ILE A 1 78 ? -5.830 -8.177 3.445 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 12 ATOM 26480 H HG21 . ILE A 1 78 ? -2.338 -8.846 1.150 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 12 ATOM 26481 H HG22 . ILE A 1 78 ? -3.093 -7.234 1.118 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 12 ATOM 26482 H HG23 . ILE A 1 78 ? -2.423 -7.874 2.638 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 12 ATOM 26483 H HD11 . ILE A 1 78 ? -5.425 -9.866 4.891 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 12 ATOM 26484 H HD12 . ILE A 1 78 ? -4.039 -10.381 3.900 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 12 ATOM 26485 H HD13 . ILE A 1 78 ? -3.806 -9.202 5.213 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 12 ATOM 26486 N N . ASP A 1 79 ? -6.062 -6.180 1.690 1.00 0.00 ? ? ? ? ? 79 ASP A N 12 ATOM 26487 C CA . ASP A 1 79 ? -6.222 -4.740 1.578 1.00 0.00 ? ? ? ? ? 79 ASP A CA 12 ATOM 26488 C C . ASP A 1 79 ? -5.806 -4.082 2.895 1.00 0.00 ? ? ? ? ? 79 ASP A C 12 ATOM 26489 O O . ASP A 1 79 ? -6.407 -4.336 3.937 1.00 0.00 ? ? ? ? ? 79 ASP A O 12 ATOM 26490 C CB . ASP A 1 79 ? -7.680 -4.368 1.303 1.00 0.00 ? ? ? ? ? 79 ASP A CB 12 ATOM 26491 C CG . ASP A 1 79 ? -8.316 -5.081 0.108 1.00 0.00 ? ? ? ? ? 79 ASP A CG 12 ATOM 26492 O OD1 . ASP A 1 79 ? -9.290 -5.826 0.344 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 12 ATOM 26493 O OD2 . ASP A 1 79 ? -7.812 -4.864 -1.015 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 12 ATOM 26494 H H . ASP A 1 79 ? -6.453 -6.586 2.515 1.00 0.00 ? ? ? ? ? 79 ASP A H 12 ATOM 26495 H HA . ASP A 1 79 ? -5.585 -4.445 0.744 1.00 0.00 ? ? ? ? ? 79 ASP A HA 12 ATOM 26496 H HB2 . ASP A 1 79 ? -8.270 -4.588 2.194 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 12 ATOM 26497 H HB3 . ASP A 1 79 ? -7.740 -3.292 1.140 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 12 ATOM 26498 N N . ILE A 1 80 ? -4.780 -3.248 2.804 1.00 0.00 ? ? ? ? ? 80 ILE A N 12 ATOM 26499 C CA . ILE A 1 80 ? -4.276 -2.551 3.976 1.00 0.00 ? ? ? ? ? 80 ILE A CA 12 ATOM 26500 C C . ILE A 1 80 ? -4.712 -1.086 3.918 1.00 0.00 ? ? ? ? ? 80 ILE A C 12 ATOM 26501 O O . ILE A 1 80 ? -4.351 -0.363 2.990 1.00 0.00 ? ? ? ? ? 80 ILE A O 12 ATOM 26502 C CB . ILE A 1 80 ? -2.763 -2.739 4.101 1.00 0.00 ? ? ? ? ? 80 ILE A CB 12 ATOM 26503 C CG1 . ILE A 1 80 ? -2.417 -4.189 4.445 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 12 ATOM 26504 C CG2 . ILE A 1 80 ? -2.171 -1.753 5.111 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 12 ATOM 26505 C CD1 . ILE A 1 80 ? -3.065 -5.157 3.454 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 12 ATOM 26506 H H . ILE A 1 80 ? -4.296 -3.047 1.953 1.00 0.00 ? ? ? ? ? 80 ILE A H 12 ATOM 26507 H HA . ILE A 1 80 ? -4.732 -3.013 4.852 1.00 0.00 ? ? ? ? ? 80 ILE A HA 12 ATOM 26508 H HB . ILE A 1 80 ? -2.311 -2.520 3.134 1.00 0.00 ? ? ? ? ? 80 ILE A HB 12 ATOM 26509 H HG12 . ILE A 1 80 ? -1.335 -4.321 4.434 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 12 ATOM 26510 H HG13 . ILE A 1 80 ? -2.755 -4.417 5.456 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 12 ATOM 26511 H HG21 . ILE A 1 80 ? -2.182 -0.749 4.687 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 12 ATOM 26512 H HG22 . ILE A 1 80 ? -2.764 -1.769 6.025 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 12 ATOM 26513 H HG23 . ILE A 1 80 ? -1.144 -2.040 5.339 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 12 ATOM 26514 H HD11 . ILE A 1 80 ? -3.085 -4.704 2.463 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 12 ATOM 26515 H HD12 . ILE A 1 80 ? -2.488 -6.081 3.419 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 12 ATOM 26516 H HD13 . ILE A 1 80 ? -4.084 -5.376 3.773 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 12 ATOM 26517 N N . ILE A 1 81 ? -5.481 -0.690 4.922 1.00 0.00 ? ? ? ? ? 81 ILE A N 12 ATOM 26518 C CA . ILE A 1 81 ? -5.969 0.676 4.997 1.00 0.00 ? ? ? ? ? 81 ILE A CA 12 ATOM 26519 C C . ILE A 1 81 ? -4.884 1.568 5.603 1.00 0.00 ? ? ? ? ? 81 ILE A C 12 ATOM 26520 O O . ILE A 1 81 ? -4.126 1.130 6.467 1.00 0.00 ? ? ? ? ? 81 ILE A O 12 ATOM 26521 C CB . ILE A 1 81 ? -7.300 0.729 5.749 1.00 0.00 ? ? ? ? ? 81 ILE A CB 12 ATOM 26522 C CG1 . ILE A 1 81 ? -8.457 0.292 4.848 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 12 ATOM 26523 C CG2 . ILE A 1 81 ? -7.535 2.116 6.352 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 12 ATOM 26524 C CD1 . ILE A 1 81 ? -8.499 -1.231 4.710 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 12 ATOM 26525 H H . ILE A 1 81 ? -5.770 -1.284 5.673 1.00 0.00 ? ? ? ? ? 81 ILE A H 12 ATOM 26526 H HA . ILE A 1 81 ? -6.162 1.011 3.978 1.00 0.00 ? ? ? ? ? 81 ILE A HA 12 ATOM 26527 H HB . ILE A 1 81 ? -7.253 0.022 6.578 1.00 0.00 ? ? ? ? ? 81 ILE A HB 12 ATOM 26528 H HG12 . ILE A 1 81 ? -9.400 0.649 5.263 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 12 ATOM 26529 H HG13 . ILE A 1 81 ? -8.349 0.748 3.864 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 12 ATOM 26530 H HG21 . ILE A 1 81 ? -8.571 2.198 6.681 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 12 ATOM 26531 H HG22 . ILE A 1 81 ? -6.871 2.259 7.204 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 12 ATOM 26532 H HG23 . ILE A 1 81 ? -7.331 2.878 5.600 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 12 ATOM 26533 H HD11 . ILE A 1 81 ? -8.549 -1.499 3.654 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 12 ATOM 26534 H HD12 . ILE A 1 81 ? -7.600 -1.661 5.152 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 12 ATOM 26535 H HD13 . ILE A 1 81 ? -9.378 -1.619 5.225 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 12 ATOM 26536 N N . VAL A 1 82 ? -4.844 2.804 5.127 1.00 0.00 ? ? ? ? ? 82 VAL A N 12 ATOM 26537 C CA . VAL A 1 82 ? -3.865 3.762 5.611 1.00 0.00 ? ? ? ? ? 82 VAL A CA 12 ATOM 26538 C C . VAL A 1 82 ? -4.523 5.137 5.741 1.00 0.00 ? ? ? ? ? 82 VAL A C 12 ATOM 26539 O O . VAL A 1 82 ? -4.654 5.862 4.757 1.00 0.00 ? ? ? ? ? 82 VAL A O 12 ATOM 26540 C CB . VAL A 1 82 ? -2.641 3.769 4.693 1.00 0.00 ? ? ? ? ? 82 VAL A CB 12 ATOM 26541 C CG1 . VAL A 1 82 ? -1.732 4.960 5.001 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 12 ATOM 26542 C CG2 . VAL A 1 82 ? -1.872 2.451 4.794 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 12 ATOM 26543 H H . VAL A 1 82 ? -5.465 3.153 4.424 1.00 0.00 ? ? ? ? ? 82 VAL A H 12 ATOM 26544 H HA . VAL A 1 82 ? -3.543 3.432 6.599 1.00 0.00 ? ? ? ? ? 82 VAL A HA 12 ATOM 26545 H HB . VAL A 1 82 ? -2.994 3.873 3.666 1.00 0.00 ? ? ? ? ? 82 VAL A HB 12 ATOM 26546 H HG11 . VAL A 1 82 ? -1.191 4.774 5.928 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 12 ATOM 26547 H HG12 . VAL A 1 82 ? -1.020 5.094 4.186 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 12 ATOM 26548 H HG13 . VAL A 1 82 ? -2.336 5.861 5.107 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 12 ATOM 26549 H HG21 . VAL A 1 82 ? -1.659 2.234 5.841 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 12 ATOM 26550 H HG22 . VAL A 1 82 ? -2.473 1.646 4.371 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 12 ATOM 26551 H HG23 . VAL A 1 82 ? -0.935 2.533 4.242 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 12 ATOM 26552 N N . SER A 1 83 ? -4.921 5.454 6.965 1.00 0.00 ? ? ? ? ? 83 SER A N 12 ATOM 26553 C CA . SER A 1 83 ? -5.562 6.729 7.236 1.00 0.00 ? ? ? ? ? 83 SER A CA 12 ATOM 26554 C C . SER A 1 83 ? -4.744 7.519 8.260 1.00 0.00 ? ? ? ? ? 83 SER A C 12 ATOM 26555 O O . SER A 1 83 ? -4.305 6.968 9.268 1.00 0.00 ? ? ? ? ? 83 SER A O 12 ATOM 26556 C CB . SER A 1 83 ? -6.993 6.530 7.741 1.00 0.00 ? ? ? ? ? 83 SER A CB 12 ATOM 26557 O OG . SER A 1 83 ? -7.306 5.152 7.926 1.00 0.00 ? ? ? ? ? 83 SER A OG 12 ATOM 26558 H H . SER A 1 83 ? -4.810 4.858 7.761 1.00 0.00 ? ? ? ? ? 83 SER A H 12 ATOM 26559 H HA . SER A 1 83 ? -5.584 7.250 6.280 1.00 0.00 ? ? ? ? ? 83 SER A HA 12 ATOM 26560 H HB2 . SER A 1 83 ? -7.122 7.061 8.684 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 12 ATOM 26561 H HB3 . SER A 1 83 ? -7.692 6.968 7.029 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 12 ATOM 26562 H HG . SER A 1 83 ? -8.272 5.050 8.165 1.00 0.00 ? ? ? ? ? 83 SER A HG 12 ATOM 26563 N N . PRO A 1 84 ? -4.559 8.832 7.957 1.00 0.00 ? ? ? ? ? 84 PRO A N 12 ATOM 26564 C CA . PRO A 1 84 ? -3.801 9.703 8.839 1.00 0.00 ? ? ? ? ? 84 PRO A CA 12 ATOM 26565 C C . PRO A 1 84 ? -4.616 10.069 10.082 1.00 0.00 ? ? ? ? ? 84 PRO A C 12 ATOM 26566 O O . PRO A 1 84 ? -5.824 9.840 10.126 1.00 0.00 ? ? ? ? ? 84 PRO A O 12 ATOM 26567 C CB . PRO A 1 84 ? -3.443 10.910 7.988 1.00 0.00 ? ? ? ? ? 84 PRO A CB 12 ATOM 26568 C CG . PRO A 1 84 ? -4.402 10.887 6.808 1.00 0.00 ? ? ? ? ? 84 PRO A CG 12 ATOM 26569 C CD . PRO A 1 84 ? -5.064 9.519 6.772 1.00 0.00 ? ? ? ? ? 84 PRO A CD 12 ATOM 26570 H HA . PRO A 1 84 ? -2.986 9.233 9.176 1.00 0.00 ? ? ? ? ? 84 PRO A HA 12 ATOM 26571 H HB2 . PRO A 1 84 ? -3.546 11.834 8.557 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 12 ATOM 26572 H HB3 . PRO A 1 84 ? -2.408 10.858 7.651 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 12 ATOM 26573 H HG2 . PRO A 1 84 ? -5.151 11.672 6.910 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 12 ATOM 26574 H HG3 . PRO A 1 84 ? -3.866 11.076 5.878 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 12 ATOM 26575 H HD2 . PRO A 1 84 ? -6.150 9.604 6.797 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 12 ATOM 26576 H HD3 . PRO A 1 84 ? -4.807 8.979 5.862 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 12 ATOM 26577 N N . HIS A 1 85 ? -3.922 10.631 11.061 1.00 0.00 ? ? ? ? ? 85 HIS A N 12 ATOM 26578 C CA . HIS A 1 85 ? -4.567 11.030 12.300 1.00 0.00 ? ? ? ? ? 85 HIS A CA 12 ATOM 26579 C C . HIS A 1 85 ? -5.779 11.910 11.989 1.00 0.00 ? ? ? ? ? 85 HIS A C 12 ATOM 26580 O O . HIS A 1 85 ? -5.934 12.384 10.864 1.00 0.00 ? ? ? ? ? 85 HIS A O 12 ATOM 26581 C CB . HIS A 1 85 ? -3.566 11.709 13.238 1.00 0.00 ? ? ? ? ? 85 HIS A CB 12 ATOM 26582 C CG . HIS A 1 85 ? -3.011 10.799 14.307 1.00 0.00 ? ? ? ? ? 85 HIS A CG 12 ATOM 26583 N ND1 . HIS A 1 85 ? -3.750 9.782 14.884 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 12 ATOM 26584 C CD2 . HIS A 1 85 ? -1.781 10.762 14.895 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 12 ATOM 26585 C CE1 . HIS A 1 85 ? -2.991 9.168 15.779 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 12 ATOM 26586 N NE2 . HIS A 1 85 ? -1.770 9.777 15.785 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 12 ATOM 26587 H H . HIS A 1 85 ? -2.940 10.814 11.017 1.00 0.00 ? ? ? ? ? 85 HIS A H 12 ATOM 26588 H HA . HIS A 1 85 ? -4.908 10.115 12.785 1.00 0.00 ? ? ? ? ? 85 HIS A HA 12 ATOM 26589 H HB2 . HIS A 1 85 ? -2.741 12.105 12.647 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 12 ATOM 26590 H HB3 . HIS A 1 85 ? -4.052 12.560 13.717 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 12 ATOM 26591 H HD1 . HIS A 1 85 ? -4.698 9.550 14.664 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 12 ATOM 26592 H HD2 . HIS A 1 85 ? -0.948 11.429 14.672 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 12 ATOM 26593 H HE1 . HIS A 1 85 ? -3.288 8.324 16.402 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 12 ATOM 26594 N N . GLY A 1 86 ? -6.607 12.103 13.005 1.00 0.00 ? ? ? ? ? 86 GLY A N 12 ATOM 26595 C CA . GLY A 1 86 ? -7.801 12.917 12.853 1.00 0.00 ? ? ? ? ? 86 GLY A CA 12 ATOM 26596 C C . GLY A 1 86 ? -7.490 14.395 13.100 1.00 0.00 ? ? ? ? ? 86 GLY A C 12 ATOM 26597 O O . GLY A 1 86 ? -7.950 14.974 14.083 1.00 0.00 ? ? ? ? ? 86 GLY A O 12 ATOM 26598 H H . GLY A 1 86 ? -6.474 11.714 13.916 1.00 0.00 ? ? ? ? ? 86 GLY A H 12 ATOM 26599 H HA2 . GLY A 1 86 ? -8.207 12.790 11.850 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 12 ATOM 26600 H HA3 . GLY A 1 86 ? -8.566 12.581 13.553 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 12 ATOM 26601 N N . GLY A 1 87 ? -6.713 14.963 12.190 1.00 0.00 ? ? ? ? ? 87 GLY A N 12 ATOM 26602 C CA . GLY A 1 87 ? -6.336 16.363 12.296 1.00 0.00 ? ? ? ? ? 87 GLY A CA 12 ATOM 26603 C C . GLY A 1 87 ? -5.365 16.755 11.180 1.00 0.00 ? ? ? ? ? 87 GLY A C 12 ATOM 26604 O O . GLY A 1 87 ? -5.650 17.657 10.393 1.00 0.00 ? ? ? ? ? 87 GLY A O 12 ATOM 26605 H H . GLY A 1 87 ? -6.343 14.485 11.393 1.00 0.00 ? ? ? ? ? 87 GLY A H 12 ATOM 26606 H HA2 . GLY A 1 87 ? -7.227 16.988 12.244 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 12 ATOM 26607 H HA3 . GLY A 1 87 ? -5.874 16.546 13.266 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 12 ATOM 26608 N N . LEU A 1 88 ? -4.239 16.059 11.147 1.00 0.00 ? ? ? ? ? 88 LEU A N 12 ATOM 26609 C CA . LEU A 1 88 ? -3.225 16.323 10.140 1.00 0.00 ? ? ? ? ? 88 LEU A CA 12 ATOM 26610 C C . LEU A 1 88 ? -3.698 15.781 8.790 1.00 0.00 ? ? ? ? ? 88 LEU A C 12 ATOM 26611 O O . LEU A 1 88 ? -4.860 15.404 8.642 1.00 0.00 ? ? ? ? ? 88 LEU A O 12 ATOM 26612 C CB . LEU A 1 88 ? -1.870 15.767 10.585 1.00 0.00 ? ? ? ? ? 88 LEU A CB 12 ATOM 26613 C CG . LEU A 1 88 ? -1.827 14.268 10.886 1.00 0.00 ? ? ? ? ? 88 LEU A CG 12 ATOM 26614 C CD1 . LEU A 1 88 ? -1.293 13.483 9.686 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 12 ATOM 26615 C CD2 . LEU A 1 88 ? -1.024 13.986 12.158 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 12 ATOM 26616 H H . LEU A 1 88 ? -4.015 15.327 11.790 1.00 0.00 ? ? ? ? ? 88 LEU A H 12 ATOM 26617 H HA . LEU A 1 88 ? -3.118 17.405 10.060 1.00 0.00 ? ? ? ? ? 88 LEU A HA 12 ATOM 26618 H HB2 . LEU A 1 88 ? -1.138 15.983 9.808 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 12 ATOM 26619 H HB3 . LEU A 1 88 ? -1.555 16.306 11.479 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 12 ATOM 26620 H HG . LEU A 1 88 ? -2.846 13.926 11.067 1.00 0.00 ? ? ? ? ? 88 LEU A HG 12 ATOM 26621 H HD11 . LEU A 1 88 ? -0.267 13.173 9.882 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 12 ATOM 26622 H HD12 . LEU A 1 88 ? -1.914 12.602 9.523 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 12 ATOM 26623 H HD13 . LEU A 1 88 ? -1.319 14.115 8.798 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 12 ATOM 26624 H HD21 . LEU A 1 88 ? -0.905 12.910 12.282 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 12 ATOM 26625 H HD22 . LEU A 1 88 ? -0.043 14.454 12.079 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 12 ATOM 26626 H HD23 . LEU A 1 88 ? -1.553 14.395 13.019 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 12 ATOM 26627 N N . THR A 1 89 ? -2.775 15.759 7.841 1.00 0.00 ? ? ? ? ? 89 THR A N 12 ATOM 26628 C CA . THR A 1 89 ? -3.084 15.269 6.508 1.00 0.00 ? ? ? ? ? 89 THR A CA 12 ATOM 26629 C C . THR A 1 89 ? -1.882 14.526 5.921 1.00 0.00 ? ? ? ? ? 89 THR A C 12 ATOM 26630 O O . THR A 1 89 ? -0.786 14.575 6.477 1.00 0.00 ? ? ? ? ? 89 THR A O 12 ATOM 26631 C CB . THR A 1 89 ? -3.535 16.460 5.659 1.00 0.00 ? ? ? ? ? 89 THR A CB 12 ATOM 26632 O OG1 . THR A 1 89 ? -3.314 16.034 4.318 1.00 0.00 ? ? ? ? ? 89 THR A OG1 12 ATOM 26633 C CG2 . THR A 1 89 ? -2.618 17.674 5.820 1.00 0.00 ? ? ? ? ? 89 THR A CG2 12 ATOM 26634 H H . THR A 1 89 ? -1.833 16.068 7.970 1.00 0.00 ? ? ? ? ? 89 THR A H 12 ATOM 26635 H HA . THR A 1 89 ? -3.898 14.549 6.587 1.00 0.00 ? ? ? ? ? 89 THR A HA 12 ATOM 26636 H HB . THR A 1 89 ? -4.570 16.722 5.876 1.00 0.00 ? ? ? ? ? 89 THR A HB 12 ATOM 26637 H HG1 . THR A 1 89 ? -4.146 16.160 3.777 1.00 0.00 ? ? ? ? ? 89 THR A HG1 12 ATOM 26638 H HG21 . THR A 1 89 ? -2.387 17.818 6.876 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 12 ATOM 26639 H HG22 . THR A 1 89 ? -1.695 17.509 5.265 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 12 ATOM 26640 H HG23 . THR A 1 89 ? -3.120 18.562 5.435 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 12 ATOM 26641 N N . VAL A 1 90 ? -2.129 13.854 4.806 1.00 0.00 ? ? ? ? ? 90 VAL A N 12 ATOM 26642 C CA . VAL A 1 90 ? -1.081 13.101 4.138 1.00 0.00 ? ? ? ? ? 90 VAL A CA 12 ATOM 26643 C C . VAL A 1 90 ? -0.329 14.025 3.178 1.00 0.00 ? ? ? ? ? 90 VAL A C 12 ATOM 26644 O O . VAL A 1 90 ? -0.942 14.707 2.358 1.00 0.00 ? ? ? ? ? 90 VAL A O 12 ATOM 26645 C CB . VAL A 1 90 ? -1.678 11.876 3.444 1.00 0.00 ? ? ? ? ? 90 VAL A CB 12 ATOM 26646 C CG1 . VAL A 1 90 ? -2.781 12.283 2.464 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 12 ATOM 26647 C CG2 . VAL A 1 90 ? -0.592 11.061 2.740 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 12 ATOM 26648 H H . VAL A 1 90 ? -3.024 13.820 4.361 1.00 0.00 ? ? ? ? ? 90 VAL A H 12 ATOM 26649 H HA . VAL A 1 90 ? -0.388 12.752 4.904 1.00 0.00 ? ? ? ? ? 90 VAL A HA 12 ATOM 26650 H HB . VAL A 1 90 ? -2.128 11.243 4.210 1.00 0.00 ? ? ? ? ? 90 VAL A HB 12 ATOM 26651 H HG11 . VAL A 1 90 ? -3.751 11.990 2.866 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 12 ATOM 26652 H HG12 . VAL A 1 90 ? -2.758 13.364 2.321 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 12 ATOM 26653 H HG13 . VAL A 1 90 ? -2.619 11.786 1.508 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 12 ATOM 26654 H HG21 . VAL A 1 90 ? 0.223 11.722 2.443 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 12 ATOM 26655 H HG22 . VAL A 1 90 ? -0.212 10.298 3.419 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 12 ATOM 26656 H HG23 . VAL A 1 90 ? -1.013 10.582 1.855 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 12 ATOM 26657 N N . SER A 1 91 ? 0.989 14.017 3.311 1.00 0.00 ? ? ? ? ? 91 SER A N 12 ATOM 26658 C CA . SER A 1 91 ? 1.832 14.845 2.465 1.00 0.00 ? ? ? ? ? 91 SER A CA 12 ATOM 26659 C C . SER A 1 91 ? 2.921 13.991 1.814 1.00 0.00 ? ? ? ? ? 91 SER A C 12 ATOM 26660 O O . SER A 1 91 ? 2.952 12.774 1.995 1.00 0.00 ? ? ? ? ? 91 SER A O 12 ATOM 26661 C CB . SER A 1 91 ? 2.461 15.988 3.265 1.00 0.00 ? ? ? ? ? 91 SER A CB 12 ATOM 26662 O OG . SER A 1 91 ? 1.497 16.686 4.048 1.00 0.00 ? ? ? ? ? 91 SER A OG 12 ATOM 26663 H H . SER A 1 91 ? 1.481 13.459 3.980 1.00 0.00 ? ? ? ? ? 91 SER A H 12 ATOM 26664 H HA . SER A 1 91 ? 1.165 15.257 1.708 1.00 0.00 ? ? ? ? ? 91 SER A HA 12 ATOM 26665 H HB2 . SER A 1 91 ? 3.238 15.589 3.917 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 12 ATOM 26666 H HB3 . SER A 1 91 ? 2.946 16.685 2.581 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 12 ATOM 26667 H HG . SER A 1 91 ? 0.576 16.367 3.821 1.00 0.00 ? ? ? ? ? 91 SER A HG 12 ATOM 26668 N N . ALA A 1 92 ? 3.788 14.661 1.069 1.00 0.00 ? ? ? ? ? 92 ALA A N 12 ATOM 26669 C CA . ALA A 1 92 ? 4.876 13.978 0.390 1.00 0.00 ? ? ? ? ? 92 ALA A CA 12 ATOM 26670 C C . ALA A 1 92 ? 6.136 14.048 1.256 1.00 0.00 ? ? ? ? ? 92 ALA A C 12 ATOM 26671 O O . ALA A 1 92 ? 7.242 14.191 0.738 1.00 0.00 ? ? ? ? ? 92 ALA A O 12 ATOM 26672 C CB . ALA A 1 92 ? 5.084 14.597 -0.993 1.00 0.00 ? ? ? ? ? 92 ALA A CB 12 ATOM 26673 H H . ALA A 1 92 ? 3.756 15.650 0.927 1.00 0.00 ? ? ? ? ? 92 ALA A H 12 ATOM 26674 H HA . ALA A 1 92 ? 4.587 12.934 0.267 1.00 0.00 ? ? ? ? ? 92 ALA A HA 12 ATOM 26675 H HB1 . ALA A 1 92 ? 5.686 13.926 -1.606 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 12 ATOM 26676 H HB2 . ALA A 1 92 ? 4.116 14.755 -1.470 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 12 ATOM 26677 H HB3 . ALA A 1 92 ? 5.598 15.553 -0.890 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 12 ATOM 26678 N N . GLN A 1 93 ? 5.926 13.944 2.560 1.00 0.00 ? ? ? ? ? 93 GLN A N 12 ATOM 26679 C CA . GLN A 1 93 ? 7.031 13.993 3.502 1.00 0.00 ? ? ? ? ? 93 GLN A CA 12 ATOM 26680 C C . GLN A 1 93 ? 7.242 12.621 4.146 1.00 0.00 ? ? ? ? ? 93 GLN A C 12 ATOM 26681 O O . GLN A 1 93 ? 8.370 12.247 4.461 1.00 0.00 ? ? ? ? ? 93 GLN A O 12 ATOM 26682 C CB . GLN A 1 93 ? 6.796 15.068 4.566 1.00 0.00 ? ? ? ? ? 93 GLN A CB 12 ATOM 26683 C CG . GLN A 1 93 ? 6.971 16.469 3.978 1.00 0.00 ? ? ? ? ? 93 GLN A CG 12 ATOM 26684 C CD . GLN A 1 93 ? 6.970 17.530 5.080 1.00 0.00 ? ? ? ? ? 93 GLN A CD 12 ATOM 26685 O OE1 . GLN A 1 93 ? 6.017 17.686 5.826 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 12 ATOM 26686 N NE2 . GLN A 1 93 ? 8.087 18.249 5.141 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 12 ATOM 26687 H H . GLN A 1 93 ? 5.023 13.827 2.973 1.00 0.00 ? ? ? ? ? 93 GLN A H 12 ATOM 26688 H HA . GLN A 1 93 ? 7.905 14.263 2.910 1.00 0.00 ? ? ? ? ? 93 GLN A HA 12 ATOM 26689 H HB2 . GLN A 1 93 ? 5.791 14.965 4.976 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 12 ATOM 26690 H HB3 . GLN A 1 93 ? 7.494 14.926 5.392 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 12 ATOM 26691 H HG2 . GLN A 1 93 ? 7.907 16.519 3.421 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 12 ATOM 26692 H HG3 . GLN A 1 93 ? 6.168 16.674 3.270 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 12 ATOM 26693 H HE21 . GLN A 1 93 ? 8.832 18.070 4.498 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 12 ATOM 26694 H HE22 . GLN A 1 93 ? 8.182 18.969 5.829 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 12 ATOM 26695 N N . ASP A 1 94 ? 6.138 11.910 4.322 1.00 0.00 ? ? ? ? ? 94 ASP A N 12 ATOM 26696 C CA . ASP A 1 94 ? 6.188 10.587 4.922 1.00 0.00 ? ? ? ? ? 94 ASP A CA 12 ATOM 26697 C C . ASP A 1 94 ? 6.324 9.536 3.818 1.00 0.00 ? ? ? ? ? 94 ASP A C 12 ATOM 26698 O O . ASP A 1 94 ? 5.914 9.767 2.682 1.00 0.00 ? ? ? ? ? 94 ASP A O 12 ATOM 26699 C CB . ASP A 1 94 ? 4.908 10.289 5.705 1.00 0.00 ? ? ? ? ? 94 ASP A CB 12 ATOM 26700 C CG . ASP A 1 94 ? 3.763 9.706 4.874 1.00 0.00 ? ? ? ? ? 94 ASP A CG 12 ATOM 26701 O OD1 . ASP A 1 94 ? 3.417 8.532 5.131 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 12 ATOM 26702 O OD2 . ASP A 1 94 ? 3.261 10.446 4.002 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 12 ATOM 26703 H H . ASP A 1 94 ? 5.224 12.222 4.062 1.00 0.00 ? ? ? ? ? 94 ASP A H 12 ATOM 26704 H HA . ASP A 1 94 ? 7.052 10.607 5.587 1.00 0.00 ? ? ? ? ? 94 ASP A HA 12 ATOM 26705 H HB2 . ASP A 1 94 ? 5.146 9.592 6.508 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 12 ATOM 26706 H HB3 . ASP A 1 94 ? 4.564 11.211 6.174 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 12 ATOM 26707 N N . ARG A 1 95 ? 6.900 8.403 4.192 1.00 0.00 ? ? ? ? ? 95 ARG A N 12 ATOM 26708 C CA . ARG A 1 95 ? 7.094 7.315 3.249 1.00 0.00 ? ? ? ? ? 95 ARG A CA 12 ATOM 26709 C C . ARG A 1 95 ? 6.517 6.015 3.812 1.00 0.00 ? ? ? ? ? 95 ARG A C 12 ATOM 26710 O O . ARG A 1 95 ? 6.620 5.753 5.009 1.00 0.00 ? ? ? ? ? 95 ARG A O 12 ATOM 26711 C CB . ARG A 1 95 ? 8.578 7.114 2.938 1.00 0.00 ? ? ? ? ? 95 ARG A CB 12 ATOM 26712 C CG . ARG A 1 95 ? 8.775 6.020 1.886 1.00 0.00 ? ? ? ? ? 95 ARG A CG 12 ATOM 26713 C CD . ARG A 1 95 ? 8.740 6.606 0.473 1.00 0.00 ? ? ? ? ? 95 ARG A CD 12 ATOM 26714 N NE . ARG A 1 95 ? 9.907 6.129 -0.302 1.00 0.00 ? ? ? ? ? 95 ARG A NE 12 ATOM 26715 C CZ . ARG A 1 95 ? 11.162 6.561 -0.112 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 12 ATOM 26716 N NH1 . ARG A 1 95 ? 11.419 7.481 0.827 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 12 ATOM 26717 N NH2 . ARG A 1 95 ? 12.159 6.072 -0.862 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 12 ATOM 26718 H H . ARG A 1 95 ? 7.230 8.222 5.119 1.00 0.00 ? ? ? ? ? 95 ARG A H 12 ATOM 26719 H HA . ARG A 1 95 ? 6.558 7.626 2.351 1.00 0.00 ? ? ? ? ? 95 ARG A HA 12 ATOM 26720 H HB2 . ARG A 1 95 ? 9.008 8.050 2.579 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 12 ATOM 26721 H HB3 . ARG A 1 95 ? 9.112 6.847 3.850 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 12 ATOM 26722 H HG2 . ARG A 1 95 ? 9.728 5.519 2.052 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 12 ATOM 26723 H HG3 . ARG A 1 95 ? 7.995 5.266 1.990 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 12 ATOM 26724 H HD2 . ARG A 1 95 ? 7.817 6.314 -0.028 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 12 ATOM 26725 H HD3 . ARG A 1 95 ? 8.745 7.695 0.521 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 12 ATOM 26726 H HE . ARG A 1 95 ? 9.751 5.442 -1.011 1.00 0.00 ? ? ? ? ? 95 ARG A HE 12 ATOM 26727 H HH11 . ARG A 1 95 ? 10.675 7.846 1.387 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 12 ATOM 26728 H HH12 . ARG A 1 95 ? 12.355 7.803 0.969 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 12 ATOM 26729 H HH21 . ARG A 1 95 ? 11.967 5.385 -1.563 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 12 ATOM 26730 H HH22 . ARG A 1 95 ? 13.095 6.394 -0.721 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 12 ATOM 26731 N N . PHE A 1 96 ? 5.924 5.233 2.921 1.00 0.00 ? ? ? ? ? 96 PHE A N 12 ATOM 26732 C CA . PHE A 1 96 ? 5.331 3.967 3.314 1.00 0.00 ? ? ? ? ? 96 PHE A CA 12 ATOM 26733 C C . PHE A 1 96 ? 6.199 2.791 2.862 1.00 0.00 ? ? ? ? ? 96 PHE A C 12 ATOM 26734 O O . PHE A 1 96 ? 6.946 2.903 1.890 1.00 0.00 ? ? ? ? ? 96 PHE A O 12 ATOM 26735 C CB . PHE A 1 96 ? 3.969 3.876 2.622 1.00 0.00 ? ? ? ? ? 96 PHE A CB 12 ATOM 26736 C CG . PHE A 1 96 ? 2.891 4.760 3.250 1.00 0.00 ? ? ? ? ? 96 PHE A CG 12 ATOM 26737 C CD1 . PHE A 1 96 ? 2.318 4.400 4.430 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 12 ATOM 26738 C CD2 . PHE A 1 96 ? 2.505 5.907 2.630 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 12 ATOM 26739 C CE1 . PHE A 1 96 ? 1.318 5.221 5.014 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 12 ATOM 26740 C CE2 . PHE A 1 96 ? 1.504 6.728 3.213 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 12 ATOM 26741 C CZ . PHE A 1 96 ? 0.932 6.367 4.393 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 12 ATOM 26742 H H . PHE A 1 96 ? 5.845 5.453 1.949 1.00 0.00 ? ? ? ? ? 96 PHE A H 12 ATOM 26743 H HA . PHE A 1 96 ? 5.260 3.966 4.402 1.00 0.00 ? ? ? ? ? 96 PHE A HA 12 ATOM 26744 H HB2 . PHE A 1 96 ? 4.087 4.153 1.574 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 12 ATOM 26745 H HB3 . PHE A 1 96 ? 3.632 2.840 2.641 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 12 ATOM 26746 H HD1 . PHE A 1 96 ? 2.628 3.480 4.928 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 12 ATOM 26747 H HD2 . PHE A 1 96 ? 2.964 6.196 1.684 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 12 ATOM 26748 H HE1 . PHE A 1 96 ? 0.859 4.932 5.959 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 12 ATOM 26749 H HE2 . PHE A 1 96 ? 1.195 7.647 2.716 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 12 ATOM 26750 H HZ . PHE A 1 96 ? 0.163 6.998 4.841 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 12 ATOM 26751 N N . LEU A 1 97 ? 6.073 1.690 3.587 1.00 0.00 ? ? ? ? ? 97 LEU A N 12 ATOM 26752 C CA . LEU A 1 97 ? 6.837 0.494 3.273 1.00 0.00 ? ? ? ? ? 97 LEU A CA 12 ATOM 26753 C C . LEU A 1 97 ? 5.912 -0.724 3.320 1.00 0.00 ? ? ? ? ? 97 LEU A C 12 ATOM 26754 O O . LEU A 1 97 ? 4.989 -0.775 4.131 1.00 0.00 ? ? ? ? ? 97 LEU A O 12 ATOM 26755 C CB . LEU A 1 97 ? 8.054 0.379 4.192 1.00 0.00 ? ? ? ? ? 97 LEU A CB 12 ATOM 26756 C CG . LEU A 1 97 ? 8.895 -0.890 4.036 1.00 0.00 ? ? ? ? ? 97 LEU A CG 12 ATOM 26757 C CD1 . LEU A 1 97 ? 8.146 -2.113 4.566 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 12 ATOM 26758 C CD2 . LEU A 1 97 ? 9.342 -1.075 2.584 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 12 ATOM 26759 H H . LEU A 1 97 ? 5.463 1.606 4.376 1.00 0.00 ? ? ? ? ? 97 LEU A H 12 ATOM 26760 H HA . LEU A 1 97 ? 7.211 0.604 2.255 1.00 0.00 ? ? ? ? ? 97 LEU A HA 12 ATOM 26761 H HB2 . LEU A 1 97 ? 8.698 1.242 4.021 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 12 ATOM 26762 H HB3 . LEU A 1 97 ? 7.711 0.438 5.225 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 12 ATOM 26763 H HG . LEU A 1 97 ? 9.797 -0.778 4.639 1.00 0.00 ? ? ? ? ? 97 LEU A HG 12 ATOM 26764 H HD11 . LEU A 1 97 ? 7.253 -1.789 5.101 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 12 ATOM 26765 H HD12 . LEU A 1 97 ? 7.857 -2.752 3.731 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 12 ATOM 26766 H HD13 . LEU A 1 97 ? 8.793 -2.671 5.243 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 12 ATOM 26767 H HD21 . LEU A 1 97 ? 8.890 -1.980 2.178 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 12 ATOM 26768 H HD22 . LEU A 1 97 ? 9.027 -0.215 1.994 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 12 ATOM 26769 H HD23 . LEU A 1 97 ? 10.428 -1.163 2.547 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 12 ATOM 26770 N N . ILE A 1 98 ? 6.193 -1.674 2.441 1.00 0.00 ? ? ? ? ? 98 ILE A N 12 ATOM 26771 C CA . ILE A 1 98 ? 5.398 -2.889 2.373 1.00 0.00 ? ? ? ? ? 98 ILE A CA 12 ATOM 26772 C C . ILE A 1 98 ? 6.328 -4.094 2.220 1.00 0.00 ? ? ? ? ? 98 ILE A C 12 ATOM 26773 O O . ILE A 1 98 ? 7.170 -4.123 1.323 1.00 0.00 ? ? ? ? ? 98 ILE A O 12 ATOM 26774 C CB . ILE A 1 98 ? 4.347 -2.779 1.267 1.00 0.00 ? ? ? ? ? 98 ILE A CB 12 ATOM 26775 C CG1 . ILE A 1 98 ? 3.204 -1.853 1.686 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 12 ATOM 26776 C CG2 . ILE A 1 98 ? 3.841 -4.163 0.853 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 12 ATOM 26777 C CD1 . ILE A 1 98 ? 2.895 -0.832 0.590 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 12 ATOM 26778 H H . ILE A 1 98 ? 6.946 -1.625 1.785 1.00 0.00 ? ? ? ? ? 98 ILE A H 12 ATOM 26779 H HA . ILE A 1 98 ? 4.863 -2.983 3.318 1.00 0.00 ? ? ? ? ? 98 ILE A HA 12 ATOM 26780 H HB . ILE A 1 98 ? 4.818 -2.333 0.391 1.00 0.00 ? ? ? ? ? 98 ILE A HB 12 ATOM 26781 H HG12 . ILE A 1 98 ? 2.313 -2.443 1.901 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 12 ATOM 26782 H HG13 . ILE A 1 98 ? 3.471 -1.334 2.607 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 12 ATOM 26783 H HG21 . ILE A 1 98 ? 2.852 -4.068 0.403 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 12 ATOM 26784 H HG22 . ILE A 1 98 ? 4.529 -4.600 0.129 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 12 ATOM 26785 H HG23 . ILE A 1 98 ? 3.780 -4.805 1.731 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 12 ATOM 26786 H HD11 . ILE A 1 98 ? 2.202 -0.084 0.975 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 12 ATOM 26787 H HD12 . ILE A 1 98 ? 3.818 -0.344 0.276 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 12 ATOM 26788 H HD13 . ILE A 1 98 ? 2.444 -1.340 -0.263 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 12 ATOM 26789 N N . MET A 1 99 ? 6.145 -5.059 3.109 1.00 0.00 ? ? ? ? ? 99 MET A N 12 ATOM 26790 C CA . MET A 1 99 ? 6.957 -6.264 3.084 1.00 0.00 ? ? ? ? ? 99 MET A CA 12 ATOM 26791 C C . MET A 1 99 ? 6.148 -7.461 2.582 1.00 0.00 ? ? ? ? ? 99 MET A C 12 ATOM 26792 O O . MET A 1 99 ? 4.922 -7.475 2.690 1.00 0.00 ? ? ? ? ? 99 MET A O 12 ATOM 26793 C CB . MET A 1 99 ? 7.482 -6.555 4.491 1.00 0.00 ? ? ? ? ? 99 MET A CB 12 ATOM 26794 C CG . MET A 1 99 ? 8.585 -5.570 4.881 1.00 0.00 ? ? ? ? ? 99 MET A CG 12 ATOM 26795 S SD . MET A 1 99 ? 9.720 -6.343 6.022 1.00 0.00 ? ? ? ? ? 99 MET A SD 12 ATOM 26796 C CE . MET A 1 99 ? 8.559 -7.088 7.156 1.00 0.00 ? ? ? ? ? 99 MET A CE 12 ATOM 26797 H H . MET A 1 99 ? 5.458 -5.028 3.835 1.00 0.00 ? ? ? ? ? 99 MET A H 12 ATOM 26798 H HA . MET A 1 99 ? 7.773 -6.052 2.392 1.00 0.00 ? ? ? ? ? 99 MET A HA 12 ATOM 26799 H HB2 . MET A 1 99 ? 6.663 -6.492 5.208 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 12 ATOM 26800 H HB3 . MET A 1 99 ? 7.866 -7.574 4.536 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 12 ATOM 26801 H HG2 . MET A 1 99 ? 9.121 -5.240 3.990 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 12 ATOM 26802 H HG3 . MET A 1 99 ? 8.147 -4.682 5.336 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 12 ATOM 26803 H HE1 . MET A 1 99 ? 8.105 -6.312 7.772 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 12 ATOM 26804 H HE2 . MET A 1 99 ? 7.782 -7.605 6.593 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 12 ATOM 26805 H HE3 . MET A 1 99 ? 9.081 -7.800 7.794 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 12 ATOM 26806 N N . ALA A 1 100 ? 6.865 -8.436 2.044 1.00 0.00 ? ? ? ? ? 100 ALA A N 12 ATOM 26807 C CA . ALA A 1 100 ? 6.228 -9.635 1.525 1.00 0.00 ? ? ? ? ? 100 ALA A CA 12 ATOM 26808 C C . ALA A 1 100 ? 7.276 -10.739 1.374 1.00 0.00 ? ? ? ? ? 100 ALA A C 12 ATOM 26809 O O . ALA A 1 100 ? 8.240 -10.587 0.625 1.00 0.00 ? ? ? ? ? 100 ALA A O 12 ATOM 26810 C CB . ALA A 1 100 ? 5.528 -9.310 0.204 1.00 0.00 ? ? ? ? ? 100 ALA A CB 12 ATOM 26811 H H . ALA A 1 100 ? 7.861 -8.417 1.960 1.00 0.00 ? ? ? ? ? 100 ALA A H 12 ATOM 26812 H HA . ALA A 1 100 ? 5.479 -9.953 2.250 1.00 0.00 ? ? ? ? ? 100 ALA A HA 12 ATOM 26813 H HB1 . ALA A 1 100 ? 6.039 -9.821 -0.613 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 12 ATOM 26814 H HB2 . ALA A 1 100 ? 4.492 -9.645 0.250 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 12 ATOM 26815 H HB3 . ALA A 1 100 ? 5.556 -8.234 0.033 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 12 ATOM 26816 N N . ALA A 1 101 ? 7.053 -11.826 2.098 1.00 0.00 ? ? ? ? ? 101 ALA A N 12 ATOM 26817 C CA . ALA A 1 101 ? 7.966 -12.956 2.053 1.00 0.00 ? ? ? ? ? 101 ALA A CA 12 ATOM 26818 C C . ALA A 1 101 ? 7.163 -14.250 1.906 1.00 0.00 ? ? ? ? ? 101 ALA A C 12 ATOM 26819 O O . ALA A 1 101 ? 6.148 -14.434 2.576 1.00 0.00 ? ? ? ? ? 101 ALA A O 12 ATOM 26820 C CB . ALA A 1 101 ? 8.843 -12.953 3.307 1.00 0.00 ? ? ? ? ? 101 ALA A CB 12 ATOM 26821 H H . ALA A 1 101 ? 6.267 -11.942 2.704 1.00 0.00 ? ? ? ? ? 101 ALA A H 12 ATOM 26822 H HA . ALA A 1 101 ? 8.604 -12.832 1.178 1.00 0.00 ? ? ? ? ? 101 ALA A HA 12 ATOM 26823 H HB1 . ALA A 1 101 ? 9.334 -13.920 3.409 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 12 ATOM 26824 H HB2 . ALA A 1 101 ? 9.596 -12.170 3.221 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 12 ATOM 26825 H HB3 . ALA A 1 101 ? 8.223 -12.766 4.184 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 12 ATOM 26826 N N . GLU A 1 102 ? 7.648 -15.112 1.025 1.00 0.00 ? ? ? ? ? 102 GLU A N 12 ATOM 26827 C CA . GLU A 1 102 ? 6.988 -16.384 0.781 1.00 0.00 ? ? ? ? ? 102 GLU A CA 12 ATOM 26828 C C . GLU A 1 102 ? 7.165 -17.313 1.984 1.00 0.00 ? ? ? ? ? 102 GLU A C 12 ATOM 26829 O O . GLU A 1 102 ? 8.290 -17.585 2.402 1.00 0.00 ? ? ? ? ? 102 GLU A O 12 ATOM 26830 C CB . GLU A 1 102 ? 7.512 -17.037 -0.499 1.00 0.00 ? ? ? ? ? 102 GLU A CB 12 ATOM 26831 C CG . GLU A 1 102 ? 6.361 -17.409 -1.436 1.00 0.00 ? ? ? ? ? 102 GLU A CG 12 ATOM 26832 C CD . GLU A 1 102 ? 5.195 -18.020 -0.657 1.00 0.00 ? ? ? ? ? 102 GLU A CD 12 ATOM 26833 O OE1 . GLU A 1 102 ? 4.042 -17.763 -1.066 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 12 ATOM 26834 O OE2 . GLU A 1 102 ? 5.483 -18.730 0.331 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 12 ATOM 26835 H H . GLU A 1 102 ? 8.474 -14.954 0.484 1.00 0.00 ? ? ? ? ? 102 GLU A H 12 ATOM 26836 H HA . GLU A 1 102 ? 5.933 -16.142 0.653 1.00 0.00 ? ? ? ? ? 102 GLU A HA 12 ATOM 26837 H HB2 . GLU A 1 102 ? 8.194 -16.355 -1.007 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 12 ATOM 26838 H HB3 . GLU A 1 102 ? 8.084 -17.930 -0.248 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 12 ATOM 26839 H HG2 . GLU A 1 102 ? 6.021 -16.521 -1.970 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 12 ATOM 26840 H HG3 . GLU A 1 102 ? 6.713 -18.117 -2.186 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 12 ATOM 26841 N N . MET A 1 103 ? 6.039 -17.774 2.506 1.00 0.00 ? ? ? ? ? 103 MET A N 12 ATOM 26842 C CA . MET A 1 103 ? 6.056 -18.667 3.652 1.00 0.00 ? ? ? ? ? 103 MET A CA 12 ATOM 26843 C C . MET A 1 103 ? 5.999 -20.130 3.208 1.00 0.00 ? ? ? ? ? 103 MET A C 12 ATOM 26844 O O . MET A 1 103 ? 5.801 -20.418 2.029 1.00 0.00 ? ? ? ? ? 103 MET A O 12 ATOM 26845 C CB . MET A 1 103 ? 4.859 -18.361 4.556 1.00 0.00 ? ? ? ? ? 103 MET A CB 12 ATOM 26846 C CG . MET A 1 103 ? 5.317 -17.755 5.884 1.00 0.00 ? ? ? ? ? 103 MET A CG 12 ATOM 26847 S SD . MET A 1 103 ? 4.976 -18.887 7.221 1.00 0.00 ? ? ? ? ? 103 MET A SD 12 ATOM 26848 C CE . MET A 1 103 ? 3.479 -18.162 7.868 1.00 0.00 ? ? ? ? ? 103 MET A CE 12 ATOM 26849 H H . MET A 1 103 ? 5.128 -17.548 2.160 1.00 0.00 ? ? ? ? ? 103 MET A H 12 ATOM 26850 H HA . MET A 1 103 ? 6.999 -18.471 4.162 1.00 0.00 ? ? ? ? ? 103 MET A HA 12 ATOM 26851 H HB2 . MET A 1 103 ? 4.184 -17.671 4.050 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 12 ATOM 26852 H HB3 . MET A 1 103 ? 4.298 -19.277 4.744 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 12 ATOM 26853 H HG2 . MET A 1 103 ? 6.384 -17.535 5.845 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 12 ATOM 26854 H HG3 . MET A 1 103 ? 4.803 -16.809 6.057 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 12 ATOM 26855 H HE1 . MET A 1 103 ? 2.659 -18.874 7.771 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 12 ATOM 26856 H HE2 . MET A 1 103 ? 3.621 -17.912 8.919 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 12 ATOM 26857 H HE3 . MET A 1 103 ? 3.242 -17.257 7.308 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 12 ATOM 26858 N N . GLU A 1 104 ? 6.178 -21.017 4.177 1.00 0.00 ? ? ? ? ? 104 GLU A N 12 ATOM 26859 C CA . GLU A 1 104 ? 6.150 -22.443 3.901 1.00 0.00 ? ? ? ? ? 104 GLU A CA 12 ATOM 26860 C C . GLU A 1 104 ? 4.778 -22.852 3.360 1.00 0.00 ? ? ? ? ? 104 GLU A C 12 ATOM 26861 O O . GLU A 1 104 ? 4.040 -22.019 2.837 1.00 0.00 ? ? ? ? ? 104 GLU A O 12 ATOM 26862 C CB . GLU A 1 104 ? 6.510 -23.250 5.149 1.00 0.00 ? ? ? ? ? 104 GLU A CB 12 ATOM 26863 C CG . GLU A 1 104 ? 7.813 -22.745 5.772 1.00 0.00 ? ? ? ? ? 104 GLU A CG 12 ATOM 26864 C CD . GLU A 1 104 ? 9.005 -23.585 5.308 1.00 0.00 ? ? ? ? ? 104 GLU A CD 12 ATOM 26865 O OE1 . GLU A 1 104 ? 9.051 -24.770 5.701 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 12 ATOM 26866 O OE2 . GLU A 1 104 ? 9.842 -23.022 4.570 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 12 ATOM 26867 H H . GLU A 1 104 ? 6.339 -20.774 5.134 1.00 0.00 ? ? ? ? ? 104 GLU A H 12 ATOM 26868 H HA . GLU A 1 104 ? 6.912 -22.605 3.138 1.00 0.00 ? ? ? ? ? 104 GLU A HA 12 ATOM 26869 H HB2 . GLU A 1 104 ? 5.703 -23.179 5.878 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 12 ATOM 26870 H HB3 . GLU A 1 104 ? 6.612 -24.304 4.889 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 12 ATOM 26871 H HG2 . GLU A 1 104 ? 7.970 -21.702 5.499 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 12 ATOM 26872 H HG3 . GLU A 1 104 ? 7.739 -22.782 6.859 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 12 ATOM 26873 N N . GLN A 1 105 ? 4.480 -24.135 3.504 1.00 0.00 ? ? ? ? ? 105 GLN A N 12 ATOM 26874 C CA . GLN A 1 105 ? 3.210 -24.665 3.037 1.00 0.00 ? ? ? ? ? 105 GLN A CA 12 ATOM 26875 C C . GLN A 1 105 ? 2.081 -24.247 3.981 1.00 0.00 ? ? ? ? ? 105 GLN A C 12 ATOM 26876 O O . GLN A 1 105 ? 1.580 -23.126 3.897 1.00 0.00 ? ? ? ? ? 105 GLN A O 12 ATOM 26877 C CB . GLN A 1 105 ? 3.270 -26.187 2.894 1.00 0.00 ? ? ? ? ? 105 GLN A CB 12 ATOM 26878 C CG . GLN A 1 105 ? 4.048 -26.589 1.639 1.00 0.00 ? ? ? ? ? 105 GLN A CG 12 ATOM 26879 C CD . GLN A 1 105 ? 3.142 -26.580 0.406 1.00 0.00 ? ? ? ? ? 105 GLN A CD 12 ATOM 26880 O OE1 . GLN A 1 105 ? 1.927 -26.524 0.497 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 12 ATOM 26881 N NE2 . GLN A 1 105 ? 3.799 -26.637 -0.748 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 12 ATOM 26882 H H . GLN A 1 105 ? 5.086 -24.806 3.931 1.00 0.00 ? ? ? ? ? 105 GLN A H 12 ATOM 26883 H HA . GLN A 1 105 ? 3.054 -24.219 2.054 1.00 0.00 ? ? ? ? ? 105 GLN A HA 12 ATOM 26884 H HB2 . GLN A 1 105 ? 3.744 -26.620 3.775 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 12 ATOM 26885 H HB3 . GLN A 1 105 ? 2.259 -26.591 2.845 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 12 ATOM 26886 H HG2 . GLN A 1 105 ? 4.881 -25.903 1.488 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 12 ATOM 26887 H HG3 . GLN A 1 105 ? 4.474 -27.583 1.775 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 12 ATOM 26888 H HE21 . GLN A 1 105 ? 4.799 -26.681 -0.753 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 12 ATOM 26889 H HE22 . GLN A 1 105 ? 3.295 -26.637 -1.612 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 12 ATOM 26890 N N . SER A 1 106 ? 1.713 -25.170 4.857 1.00 0.00 ? ? ? ? ? 106 SER A N 12 ATOM 26891 C CA . SER A 1 106 ? 0.652 -24.911 5.816 1.00 0.00 ? ? ? ? ? 106 SER A CA 12 ATOM 26892 C C . SER A 1 106 ? 1.231 -24.259 7.073 1.00 0.00 ? ? ? ? ? 106 SER A C 12 ATOM 26893 O O . SER A 1 106 ? 1.887 -24.922 7.874 1.00 0.00 ? ? ? ? ? 106 SER A O 12 ATOM 26894 C CB . SER A 1 106 ? -0.088 -26.200 6.179 1.00 0.00 ? ? ? ? ? 106 SER A CB 12 ATOM 26895 O OG . SER A 1 106 ? -1.230 -26.410 5.353 1.00 0.00 ? ? ? ? ? 106 SER A OG 12 ATOM 26896 H H . SER A 1 106 ? 2.126 -26.079 4.918 1.00 0.00 ? ? ? ? ? 106 SER A H 12 ATOM 26897 H HA . SER A 1 106 ? -0.033 -24.229 5.312 1.00 0.00 ? ? ? ? ? 106 SER A HA 12 ATOM 26898 H HB2 . SER A 1 106 ? 0.590 -27.048 6.082 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 12 ATOM 26899 H HB3 . SER A 1 106 ? -0.398 -26.158 7.223 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 12 ATOM 26900 H HG . SER A 1 106 ? -1.138 -25.892 4.503 1.00 0.00 ? ? ? ? ? 106 SER A HG 12 ATOM 26901 N N . SER A 1 107 ? 0.965 -22.968 7.207 1.00 0.00 ? ? ? ? ? 107 SER A N 12 ATOM 26902 C CA . SER A 1 107 ? 1.452 -22.219 8.353 1.00 0.00 ? ? ? ? ? 107 SER A CA 12 ATOM 26903 C C . SER A 1 107 ? 0.409 -21.185 8.783 1.00 0.00 ? ? ? ? ? 107 SER A C 12 ATOM 26904 O O . SER A 1 107 ? -0.128 -20.456 7.950 1.00 0.00 ? ? ? ? ? 107 SER A O 12 ATOM 26905 C CB . SER A 1 107 ? 2.782 -21.532 8.039 1.00 0.00 ? ? ? ? ? 107 SER A CB 12 ATOM 26906 O OG . SER A 1 107 ? 3.891 -22.408 8.222 1.00 0.00 ? ? ? ? ? 107 SER A OG 12 ATOM 26907 H H . SER A 1 107 ? 0.430 -22.436 6.551 1.00 0.00 ? ? ? ? ? 107 SER A H 12 ATOM 26908 H HA . SER A 1 107 ? 1.602 -22.959 9.139 1.00 0.00 ? ? ? ? ? 107 SER A HA 12 ATOM 26909 H HB2 . SER A 1 107 ? 2.770 -21.173 7.010 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 12 ATOM 26910 H HB3 . SER A 1 107 ? 2.900 -20.659 8.680 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 12 ATOM 26911 H HG . SER A 1 107 ? 3.987 -23.010 7.428 1.00 0.00 ? ? ? ? ? 107 SER A HG 12 ATOM 26912 N N . GLY A 1 108 ? 0.154 -21.154 10.083 1.00 0.00 ? ? ? ? ? 108 GLY A N 12 ATOM 26913 C CA . GLY A 1 108 ? -0.815 -20.221 10.633 1.00 0.00 ? ? ? ? ? 108 GLY A CA 12 ATOM 26914 C C . GLY A 1 108 ? -0.344 -18.775 10.458 1.00 0.00 ? ? ? ? ? 108 GLY A C 12 ATOM 26915 O O . GLY A 1 108 ? 0.850 -18.494 10.537 1.00 0.00 ? ? ? ? ? 108 GLY A O 12 ATOM 26916 H H . GLY A 1 108 ? 0.595 -21.750 10.754 1.00 0.00 ? ? ? ? ? 108 GLY A H 12 ATOM 26917 H HA2 . GLY A 1 108 ? -1.777 -20.356 10.138 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 12 ATOM 26918 H HA3 . GLY A 1 108 ? -0.968 -20.432 11.691 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 12 ATOM 26919 N N . THR A 1 109 ? -1.308 -17.897 10.225 1.00 0.00 ? ? ? ? ? 109 THR A N 12 ATOM 26920 C CA . THR A 1 109 ? -1.008 -16.488 10.039 1.00 0.00 ? ? ? ? ? 109 THR A CA 12 ATOM 26921 C C . THR A 1 109 ? -1.155 -15.732 11.361 1.00 0.00 ? ? ? ? ? 109 THR A C 12 ATOM 26922 O O . THR A 1 109 ? -1.459 -14.540 11.369 1.00 0.00 ? ? ? ? ? 109 THR A O 12 ATOM 26923 C CB . THR A 1 109 ? -1.916 -15.953 8.930 1.00 0.00 ? ? ? ? ? 109 THR A CB 12 ATOM 26924 O OG1 . THR A 1 109 ? -3.223 -16.358 9.326 1.00 0.00 ? ? ? ? ? 109 THR A OG1 12 ATOM 26925 C CG2 . THR A 1 109 ? -1.692 -16.668 7.595 1.00 0.00 ? ? ? ? ? 109 THR A CG2 12 ATOM 26926 H H . THR A 1 109 ? -2.278 -18.134 10.163 1.00 0.00 ? ? ? ? ? 109 THR A H 12 ATOM 26927 H HA . THR A 1 109 ? 0.034 -16.396 9.733 1.00 0.00 ? ? ? ? ? 109 THR A HA 12 ATOM 26928 H HB . THR A 1 109 ? -1.800 -14.875 8.818 1.00 0.00 ? ? ? ? ? 109 THR A HB 12 ATOM 26929 H HG1 . THR A 1 109 ? -3.910 -15.878 8.780 1.00 0.00 ? ? ? ? ? 109 THR A HG1 12 ATOM 26930 H HG21 . THR A 1 109 ? -0.663 -16.518 7.271 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 12 ATOM 26931 H HG22 . THR A 1 109 ? -1.883 -17.734 7.718 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 12 ATOM 26932 H HG23 . THR A 1 109 ? -2.372 -16.261 6.847 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 12 ATOM 26933 N N . GLY A 1 110 ? -0.932 -16.456 12.448 1.00 0.00 ? ? ? ? ? 110 GLY A N 12 ATOM 26934 C CA . GLY A 1 110 ? -1.036 -15.869 13.773 1.00 0.00 ? ? ? ? ? 110 GLY A CA 12 ATOM 26935 C C . GLY A 1 110 ? 0.133 -14.920 14.045 1.00 0.00 ? ? ? ? ? 110 GLY A C 12 ATOM 26936 O O . GLY A 1 110 ? 1.000 -14.736 13.192 1.00 0.00 ? ? ? ? ? 110 GLY A O 12 ATOM 26937 H H . GLY A 1 110 ? -0.685 -17.425 12.433 1.00 0.00 ? ? ? ? ? 110 GLY A H 12 ATOM 26938 H HA2 . GLY A 1 110 ? -1.978 -15.327 13.862 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 12 ATOM 26939 H HA3 . GLY A 1 110 ? -1.051 -16.659 14.524 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 12 ATOM 26940 N N . PRO A 1 111 ? 0.118 -14.326 15.269 1.00 0.00 ? ? ? ? ? 111 PRO A N 12 ATOM 26941 C CA . PRO A 1 111 ? 1.166 -13.401 15.664 1.00 0.00 ? ? ? ? ? 111 PRO A CA 12 ATOM 26942 C C . PRO A 1 111 ? 2.458 -14.147 16.003 1.00 0.00 ? ? ? ? ? 111 PRO A C 12 ATOM 26943 O O . PRO A 1 111 ? 3.518 -13.536 16.130 1.00 0.00 ? ? ? ? ? 111 PRO A O 12 ATOM 26944 C CB . PRO A 1 111 ? 0.592 -12.639 16.847 1.00 0.00 ? ? ? ? ? 111 PRO A CB 12 ATOM 26945 C CG . PRO A 1 111 ? -0.565 -13.479 17.362 1.00 0.00 ? ? ? ? ? 111 PRO A CG 12 ATOM 26946 C CD . PRO A 1 111 ? -0.893 -14.520 16.304 1.00 0.00 ? ? ? ? ? 111 PRO A CD 12 ATOM 26947 H HA . PRO A 1 111 ? 1.394 -12.790 14.905 1.00 0.00 ? ? ? ? ? 111 PRO A HA 12 ATOM 26948 H HB2 . PRO A 1 111 ? 1.345 -12.495 17.622 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 12 ATOM 26949 H HB3 . PRO A 1 111 ? 0.252 -11.648 16.546 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 12 ATOM 26950 H HG2 . PRO A 1 111 ? -0.298 -13.961 18.303 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 12 ATOM 26951 H HG3 . PRO A 1 111 ? -1.434 -12.851 17.562 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 12 ATOM 26952 H HD2 . PRO A 1 111 ? -0.851 -15.529 16.715 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 12 ATOM 26953 H HD3 . PRO A 1 111 ? -1.898 -14.379 15.908 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 12 ATOM 26954 N N . ALA A 1 112 ? 2.327 -15.458 16.141 1.00 0.00 ? ? ? ? ? 112 ALA A N 12 ATOM 26955 C CA . ALA A 1 112 ? 3.470 -16.295 16.464 1.00 0.00 ? ? ? ? ? 112 ALA A CA 12 ATOM 26956 C C . ALA A 1 112 ? 4.111 -16.796 15.168 1.00 0.00 ? ? ? ? ? 112 ALA A C 12 ATOM 26957 O O . ALA A 1 112 ? 5.206 -16.368 14.806 1.00 0.00 ? ? ? ? ? 112 ALA A O 12 ATOM 26958 C CB . ALA A 1 112 ? 3.025 -17.440 17.375 1.00 0.00 ? ? ? ? ? 112 ALA A CB 12 ATOM 26959 H H . ALA A 1 112 ? 1.461 -15.948 16.037 1.00 0.00 ? ? ? ? ? 112 ALA A H 12 ATOM 26960 H HA . ALA A 1 112 ? 4.191 -15.679 17.001 1.00 0.00 ? ? ? ? ? 112 ALA A HA 12 ATOM 26961 H HB1 . ALA A 1 112 ? 2.539 -18.212 16.778 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 12 ATOM 26962 H HB2 . ALA A 1 112 ? 3.894 -17.864 17.878 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 12 ATOM 26963 H HB3 . ALA A 1 112 ? 2.324 -17.061 18.119 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 12 ATOM 26964 N N . GLU A 1 113 ? 3.401 -17.697 14.504 1.00 0.00 ? ? ? ? ? 113 GLU A N 12 ATOM 26965 C CA . GLU A 1 113 ? 3.887 -18.261 13.257 1.00 0.00 ? ? ? ? ? 113 GLU A CA 12 ATOM 26966 C C . GLU A 1 113 ? 4.588 -17.186 12.425 1.00 0.00 ? ? ? ? ? 113 GLU A C 12 ATOM 26967 O O . GLU A 1 113 ? 5.679 -17.412 11.903 1.00 0.00 ? ? ? ? ? 113 GLU A O 12 ATOM 26968 C CB . GLU A 1 113 ? 2.748 -18.909 12.467 1.00 0.00 ? ? ? ? ? 113 GLU A CB 12 ATOM 26969 C CG . GLU A 1 113 ? 2.403 -20.288 13.033 1.00 0.00 ? ? ? ? ? 113 GLU A CG 12 ATOM 26970 C CD . GLU A 1 113 ? 2.890 -21.400 12.101 1.00 0.00 ? ? ? ? ? 113 GLU A CD 12 ATOM 26971 O OE1 . GLU A 1 113 ? 4.045 -21.286 11.637 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 12 ATOM 26972 O OE2 . GLU A 1 113 ? 2.096 -22.338 11.874 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 12 ATOM 26973 H H . GLU A 1 113 ? 2.512 -18.040 14.805 1.00 0.00 ? ? ? ? ? 113 GLU A H 12 ATOM 26974 H HA . GLU A 1 113 ? 4.603 -19.031 13.546 1.00 0.00 ? ? ? ? ? 113 GLU A HA 12 ATOM 26975 H HB2 . GLU A 1 113 ? 1.867 -18.267 12.501 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 12 ATOM 26976 H HB3 . GLU A 1 113 ? 3.033 -19.002 11.420 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 12 ATOM 26977 H HG2 . GLU A 1 113 ? 2.859 -20.406 14.016 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 12 ATOM 26978 H HG3 . GLU A 1 113 ? 1.325 -20.370 13.170 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 12 ATOM 26979 N N . LEU A 1 114 ? 3.934 -16.038 12.327 1.00 0.00 ? ? ? ? ? 114 LEU A N 12 ATOM 26980 C CA . LEU A 1 114 ? 4.481 -14.926 11.568 1.00 0.00 ? ? ? ? ? 114 LEU A CA 12 ATOM 26981 C C . LEU A 1 114 ? 5.822 -14.511 12.175 1.00 0.00 ? ? ? ? ? 114 LEU A C 12 ATOM 26982 O O . LEU A 1 114 ? 6.860 -14.605 11.520 1.00 0.00 ? ? ? ? ? 114 LEU A O 12 ATOM 26983 C CB . LEU A 1 114 ? 3.465 -13.785 11.482 1.00 0.00 ? ? ? ? ? 114 LEU A CB 12 ATOM 26984 C CG . LEU A 1 114 ? 2.233 -14.048 10.614 1.00 0.00 ? ? ? ? ? 114 LEU A CG 12 ATOM 26985 C CD1 . LEU A 1 114 ? 1.172 -12.966 10.827 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 12 ATOM 26986 C CD2 . LEU A 1 114 ? 2.619 -14.191 9.141 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 12 ATOM 26987 H H . LEU A 1 114 ? 3.047 -15.862 12.755 1.00 0.00 ? ? ? ? ? 114 LEU A H 12 ATOM 26988 H HA . LEU A 1 114 ? 4.656 -15.280 10.552 1.00 0.00 ? ? ? ? ? 114 LEU A HA 12 ATOM 26989 H HB2 . LEU A 1 114 ? 3.131 -13.546 12.491 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 12 ATOM 26990 H HB3 . LEU A 1 114 ? 3.974 -12.901 11.097 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 12 ATOM 26991 H HG . LEU A 1 114 ? 1.792 -14.996 10.925 1.00 0.00 ? ? ? ? ? 114 LEU A HG 12 ATOM 26992 H HD11 . LEU A 1 114 ? 0.722 -13.087 11.812 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 12 ATOM 26993 H HD12 . LEU A 1 114 ? 1.637 -11.983 10.757 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 12 ATOM 26994 H HD13 . LEU A 1 114 ? 0.401 -13.059 10.062 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 12 ATOM 26995 H HD21 . LEU A 1 114 ? 2.024 -14.983 8.685 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 12 ATOM 26996 H HD22 . LEU A 1 114 ? 2.430 -13.251 8.623 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 12 ATOM 26997 H HD23 . LEU A 1 114 ? 3.677 -14.442 9.066 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 12 ATOM 26998 N N . SER A 1 115 ? 5.759 -14.061 13.419 1.00 0.00 ? ? ? ? ? 115 SER A N 12 ATOM 26999 C CA . SER A 1 115 ? 6.956 -13.631 14.121 1.00 0.00 ? ? ? ? ? 115 SER A CA 12 ATOM 27000 C C . SER A 1 115 ? 8.084 -14.640 13.899 1.00 0.00 ? ? ? ? ? 115 SER A C 12 ATOM 27001 O O . SER A 1 115 ? 9.239 -14.256 13.718 1.00 0.00 ? ? ? ? ? 115 SER A O 12 ATOM 27002 C CB . SER A 1 115 ? 6.685 -13.459 15.617 1.00 0.00 ? ? ? ? ? 115 SER A CB 12 ATOM 27003 O OG . SER A 1 115 ? 6.718 -12.090 16.012 1.00 0.00 ? ? ? ? ? 115 SER A OG 12 ATOM 27004 H H . SER A 1 115 ? 4.911 -13.988 13.945 1.00 0.00 ? ? ? ? ? 115 SER A H 12 ATOM 27005 H HA . SER A 1 115 ? 7.215 -12.666 13.686 1.00 0.00 ? ? ? ? ? 115 SER A HA 12 ATOM 27006 H HB2 . SER A 1 115 ? 5.710 -13.882 15.860 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 12 ATOM 27007 H HB3 . SER A 1 115 ? 7.427 -14.018 16.187 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 12 ATOM 27008 H HG . SER A 1 115 ? 7.666 -11.787 16.118 1.00 0.00 ? ? ? ? ? 115 SER A HG 12 ATOM 27009 N N . GLN A 1 116 ? 7.710 -15.911 13.921 1.00 0.00 ? ? ? ? ? 116 GLN A N 12 ATOM 27010 C CA . GLN A 1 116 ? 8.676 -16.979 13.724 1.00 0.00 ? ? ? ? ? 116 GLN A CA 12 ATOM 27011 C C . GLN A 1 116 ? 9.199 -16.963 12.286 1.00 0.00 ? ? ? ? ? 116 GLN A C 12 ATOM 27012 O O . GLN A 1 116 ? 10.368 -17.256 12.043 1.00 0.00 ? ? ? ? ? 116 GLN A O 12 ATOM 27013 C CB . GLN A 1 116 ? 8.069 -18.339 14.072 1.00 0.00 ? ? ? ? ? 116 GLN A CB 12 ATOM 27014 C CG . GLN A 1 116 ? 7.369 -18.295 15.432 1.00 0.00 ? ? ? ? ? 116 GLN A CG 12 ATOM 27015 C CD . GLN A 1 116 ? 7.774 -19.491 16.296 1.00 0.00 ? ? ? ? ? 116 GLN A CD 12 ATOM 27016 O OE1 . GLN A 1 116 ? 7.725 -20.636 15.879 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 12 ATOM 27017 N NE2 . GLN A 1 116 ? 8.176 -19.162 17.521 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 12 ATOM 27018 H H . GLN A 1 116 ? 6.769 -16.215 14.069 1.00 0.00 ? ? ? ? ? 116 GLN A H 12 ATOM 27019 H HA . GLN A 1 116 ? 9.491 -16.763 14.415 1.00 0.00 ? ? ? ? ? 116 GLN A HA 12 ATOM 27020 H HB2 . GLN A 1 116 ? 7.356 -18.631 13.301 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 12 ATOM 27021 H HB3 . GLN A 1 116 ? 8.851 -19.098 14.086 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 12 ATOM 27022 H HG2 . GLN A 1 116 ? 7.623 -17.368 15.946 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 12 ATOM 27023 H HG3 . GLN A 1 116 ? 6.289 -18.294 15.289 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 12 ATOM 27024 H HE21 . GLN A 1 116 ? 8.193 -18.202 17.800 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 12 ATOM 27025 H HE22 . GLN A 1 116 ? 8.461 -19.875 18.161 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 12 ATOM 27026 N N . PHE A 1 117 ? 8.305 -16.619 11.369 1.00 0.00 ? ? ? ? ? 117 PHE A N 12 ATOM 27027 C CA . PHE A 1 117 ? 8.662 -16.562 9.962 1.00 0.00 ? ? ? ? ? 117 PHE A CA 12 ATOM 27028 C C . PHE A 1 117 ? 9.340 -15.234 9.621 1.00 0.00 ? ? ? ? ? 117 PHE A C 12 ATOM 27029 O O . PHE A 1 117 ? 10.090 -15.147 8.650 1.00 0.00 ? ? ? ? ? 117 PHE A O 12 ATOM 27030 C CB . PHE A 1 117 ? 7.360 -16.675 9.166 1.00 0.00 ? ? ? ? ? 117 PHE A CB 12 ATOM 27031 C CG . PHE A 1 117 ? 7.520 -16.406 7.669 1.00 0.00 ? ? ? ? ? 117 PHE A CG 12 ATOM 27032 C CD1 . PHE A 1 117 ? 6.728 -15.487 7.054 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 12 ATOM 27033 C CD2 . PHE A 1 117 ? 8.455 -17.086 6.952 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 12 ATOM 27034 C CE1 . PHE A 1 117 ? 6.877 -15.237 5.664 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 12 ATOM 27035 C CE2 . PHE A 1 117 ? 8.604 -16.836 5.562 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 12 ATOM 27036 C CZ . PHE A 1 117 ? 7.812 -15.917 4.948 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 12 ATOM 27037 H H . PHE A 1 117 ? 7.356 -16.383 11.575 1.00 0.00 ? ? ? ? ? 117 PHE A H 12 ATOM 27038 H HA . PHE A 1 117 ? 9.354 -17.382 9.770 1.00 0.00 ? ? ? ? ? 117 PHE A HA 12 ATOM 27039 H HB2 . PHE A 1 117 ? 6.948 -17.675 9.303 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 12 ATOM 27040 H HB3 . PHE A 1 117 ? 6.634 -15.973 9.575 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 12 ATOM 27041 H HD1 . PHE A 1 117 ? 5.979 -14.942 7.629 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 12 ATOM 27042 H HD2 . PHE A 1 117 ? 9.090 -17.822 7.444 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 12 ATOM 27043 H HE1 . PHE A 1 117 ? 6.242 -14.500 5.172 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 12 ATOM 27044 H HE2 . PHE A 1 117 ? 9.353 -17.381 4.988 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 12 ATOM 27045 H HZ . PHE A 1 117 ? 7.926 -15.725 3.881 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 12 ATOM 27046 N N . TRP A 1 118 ? 9.052 -14.232 10.439 1.00 0.00 ? ? ? ? ? 118 TRP A N 12 ATOM 27047 C CA . TRP A 1 118 ? 9.624 -12.912 10.237 1.00 0.00 ? ? ? ? ? 118 TRP A CA 12 ATOM 27048 C C . TRP A 1 118 ? 10.990 -12.879 10.926 1.00 0.00 ? ? ? ? ? 118 TRP A C 12 ATOM 27049 O O . TRP A 1 118 ? 11.885 -12.148 10.503 1.00 0.00 ? ? ? ? ? 118 TRP A O 12 ATOM 27050 C CB . TRP A 1 118 ? 8.676 -11.820 10.736 1.00 0.00 ? ? ? ? ? 118 TRP A CB 12 ATOM 27051 C CG . TRP A 1 118 ? 7.539 -11.493 9.766 1.00 0.00 ? ? ? ? ? 118 TRP A CG 12 ATOM 27052 C CD1 . TRP A 1 118 ? 6.225 -11.694 9.937 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 12 ATOM 27053 C CD2 . TRP A 1 118 ? 7.669 -10.894 8.459 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 12 ATOM 27054 N NE1 . TRP A 1 118 ? 5.502 -11.270 8.840 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 12 ATOM 27055 C CE2 . TRP A 1 118 ? 6.408 -10.768 7.913 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 12 ATOM 27056 C CE3 . TRP A 1 118 ? 8.815 -10.472 7.762 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 12 ATOM 27057 C CZ2 . TRP A 1 118 ? 6.172 -10.222 6.646 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 12 ATOM 27058 C CZ3 . TRP A 1 118 ? 8.562 -9.928 6.497 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 12 ATOM 27059 C CH2 . TRP A 1 118 ? 7.299 -9.795 5.933 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 12 ATOM 27060 H H . TRP A 1 118 ? 8.440 -14.311 11.227 1.00 0.00 ? ? ? ? ? 118 TRP A H 12 ATOM 27061 H HA . TRP A 1 118 ? 9.745 -12.762 9.164 1.00 0.00 ? ? ? ? ? 118 TRP A HA 12 ATOM 27062 H HB2 . TRP A 1 118 ? 8.248 -12.133 11.689 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 12 ATOM 27063 H HB3 . TRP A 1 118 ? 9.250 -10.914 10.926 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 12 ATOM 27064 H HD1 . TRP A 1 118 ? 5.783 -12.136 10.829 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 12 ATOM 27065 H HE1 . TRP A 1 118 ? 4.419 -11.320 8.723 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 12 ATOM 27066 H HE3 . TRP A 1 118 ? 9.821 -10.561 8.171 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 12 ATOM 27067 H HZ2 . TRP A 1 118 ? 5.166 -10.133 6.237 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 12 ATOM 27068 H HZ3 . TRP A 1 118 ? 9.416 -9.585 5.913 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 12 ATOM 27069 H HH2 . TRP A 1 118 ? 7.186 -9.360 4.940 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 12 ATOM 27070 N N . LYS A 1 119 ? 11.107 -13.678 11.976 1.00 0.00 ? ? ? ? ? 119 LYS A N 12 ATOM 27071 C CA . LYS A 1 119 ? 12.348 -13.749 12.728 1.00 0.00 ? ? ? ? ? 119 LYS A CA 12 ATOM 27072 C C . LYS A 1 119 ? 13.314 -14.701 12.021 1.00 0.00 ? ? ? ? ? 119 LYS A C 12 ATOM 27073 O O . LYS A 1 119 ? 14.514 -14.687 12.290 1.00 0.00 ? ? ? ? ? 119 LYS A O 12 ATOM 27074 C CB . LYS A 1 119 ? 12.071 -14.124 14.186 1.00 0.00 ? ? ? ? ? 119 LYS A CB 12 ATOM 27075 C CG . LYS A 1 119 ? 11.468 -15.527 14.286 1.00 0.00 ? ? ? ? ? 119 LYS A CG 12 ATOM 27076 C CD . LYS A 1 119 ? 12.565 -16.589 14.377 1.00 0.00 ? ? ? ? ? 119 LYS A CD 12 ATOM 27077 C CE . LYS A 1 119 ? 13.231 -16.573 15.754 1.00 0.00 ? ? ? ? ? 119 LYS A CE 12 ATOM 27078 N NZ . LYS A 1 119 ? 12.754 -17.710 16.574 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 12 ATOM 27079 H H . LYS A 1 119 ? 10.374 -14.269 12.314 1.00 0.00 ? ? ? ? ? 119 LYS A H 12 ATOM 27080 H HA . LYS A 1 119 ? 12.786 -12.751 12.730 1.00 0.00 ? ? ? ? ? 119 LYS A HA 12 ATOM 27081 H HB2 . LYS A 1 119 ? 12.997 -14.080 14.759 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 12 ATOM 27082 H HB3 . LYS A 1 119 ? 11.388 -13.398 14.628 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 12 ATOM 27083 H HG2 . LYS A 1 119 ? 10.824 -15.588 15.163 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 12 ATOM 27084 H HG3 . LYS A 1 119 ? 10.841 -15.720 13.415 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 12 ATOM 27085 H HD2 . LYS A 1 119 ? 12.139 -17.574 14.187 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 12 ATOM 27086 H HD3 . LYS A 1 119 ? 13.314 -16.412 13.605 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 12 ATOM 27087 H HE2 . LYS A 1 119 ? 14.314 -16.628 15.642 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 12 ATOM 27088 H HE3 . LYS A 1 119 ? 13.010 -15.634 16.261 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 12 ATOM 27089 H HZ1 . LYS A 1 119 ? 12.291 -18.374 15.986 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 12 ATOM 27090 H HZ2 . LYS A 1 119 ? 13.533 -18.147 17.023 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 12 ATOM 27091 H HZ3 . LYS A 1 119 ? 12.114 -17.375 17.266 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 12 ATOM 27092 N N . GLU A 1 120 ? 12.754 -15.507 11.131 1.00 0.00 ? ? ? ? ? 120 GLU A N 12 ATOM 27093 C CA . GLU A 1 120 ? 13.551 -16.465 10.383 1.00 0.00 ? ? ? ? ? 120 GLU A CA 12 ATOM 27094 C C . GLU A 1 120 ? 13.845 -15.930 8.980 1.00 0.00 ? ? ? ? ? 120 GLU A C 12 ATOM 27095 O O . GLU A 1 120 ? 14.973 -16.026 8.499 1.00 0.00 ? ? ? ? ? 120 GLU A O 12 ATOM 27096 C CB . GLU A 1 120 ? 12.854 -17.825 10.316 1.00 0.00 ? ? ? ? ? 120 GLU A CB 12 ATOM 27097 C CG . GLU A 1 120 ? 13.053 -18.607 11.616 1.00 0.00 ? ? ? ? ? 120 GLU A CG 12 ATOM 27098 C CD . GLU A 1 120 ? 13.385 -20.073 11.329 1.00 0.00 ? ? ? ? ? 120 GLU A CD 12 ATOM 27099 O OE1 . GLU A 1 120 ? 12.595 -20.700 10.590 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 12 ATOM 27100 O OE2 . GLU A 1 120 ? 14.422 -20.534 11.854 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 12 ATOM 27101 H H . GLU A 1 120 ? 11.777 -15.513 10.918 1.00 0.00 ? ? ? ? ? 120 GLU A H 12 ATOM 27102 H HA . GLU A 1 120 ? 14.481 -16.567 10.942 1.00 0.00 ? ? ? ? ? 120 GLU A HA 12 ATOM 27103 H HB2 . GLU A 1 120 ? 11.789 -17.683 10.132 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 12 ATOM 27104 H HB3 . GLU A 1 120 ? 13.249 -18.399 9.478 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 12 ATOM 27105 H HG2 . GLU A 1 120 ? 13.857 -18.156 12.197 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 12 ATOM 27106 H HG3 . GLU A 1 120 ? 12.149 -18.548 12.223 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 12 ATOM 27107 N N . VAL A 1 121 ? 12.810 -15.379 8.363 1.00 0.00 ? ? ? ? ? 121 VAL A N 12 ATOM 27108 C CA . VAL A 1 121 ? 12.943 -14.828 7.025 1.00 0.00 ? ? ? ? ? 121 VAL A CA 12 ATOM 27109 C C . VAL A 1 121 ? 13.801 -13.563 7.081 1.00 0.00 ? ? ? ? ? 121 VAL A C 12 ATOM 27110 O O . VAL A 1 121 ? 13.450 -12.601 7.762 1.00 0.00 ? ? ? ? ? 121 VAL A O 12 ATOM 27111 C CB . VAL A 1 121 ? 11.560 -14.586 6.418 1.00 0.00 ? ? ? ? ? 121 VAL A CB 12 ATOM 27112 C CG1 . VAL A 1 121 ? 10.891 -13.363 7.050 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 12 ATOM 27113 C CG2 . VAL A 1 121 ? 11.645 -14.441 4.898 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 12 ATOM 27114 H H . VAL A 1 121 ? 11.896 -15.305 8.761 1.00 0.00 ? ? ? ? ? 121 VAL A H 12 ATOM 27115 H HA . VAL A 1 121 ? 13.454 -15.572 6.413 1.00 0.00 ? ? ? ? ? 121 VAL A HA 12 ATOM 27116 H HB . VAL A 1 121 ? 10.941 -15.456 6.637 1.00 0.00 ? ? ? ? ? 121 VAL A HB 12 ATOM 27117 H HG11 . VAL A 1 121 ? 11.052 -12.492 6.414 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 12 ATOM 27118 H HG12 . VAL A 1 121 ? 9.821 -13.546 7.151 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 12 ATOM 27119 H HG13 . VAL A 1 121 ? 11.324 -13.180 8.033 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 12 ATOM 27120 H HG21 . VAL A 1 121 ? 11.466 -13.402 4.622 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 12 ATOM 27121 H HG22 . VAL A 1 121 ? 12.636 -14.741 4.559 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 12 ATOM 27122 H HG23 . VAL A 1 121 ? 10.893 -15.076 4.429 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 12 ATOM 27123 N N . PRO A 1 122 ? 14.939 -13.606 6.337 1.00 0.00 ? ? ? ? ? 122 PRO A N 12 ATOM 27124 C CA . PRO A 1 122 ? 15.850 -12.475 6.296 1.00 0.00 ? ? ? ? ? 122 PRO A CA 12 ATOM 27125 C C . PRO A 1 122 ? 15.285 -11.347 5.430 1.00 0.00 ? ? ? ? ? 122 PRO A C 12 ATOM 27126 O O . PRO A 1 122 ? 14.319 -11.549 4.695 1.00 0.00 ? ? ? ? ? 122 PRO A O 12 ATOM 27127 C CB . PRO A 1 122 ? 17.155 -13.040 5.759 1.00 0.00 ? ? ? ? ? 122 PRO A CB 12 ATOM 27128 C CG . PRO A 1 122 ? 16.794 -14.353 5.085 1.00 0.00 ? ? ? ? ? 122 PRO A CG 12 ATOM 27129 C CD . PRO A 1 122 ? 15.387 -14.729 5.518 1.00 0.00 ? ? ? ? ? 122 PRO A CD 12 ATOM 27130 H HA . PRO A 1 122 ? 15.962 -12.086 7.211 1.00 0.00 ? ? ? ? ? 122 PRO A HA 12 ATOM 27131 H HB2 . PRO A 1 122 ? 17.617 -12.351 5.052 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 12 ATOM 27132 H HB3 . PRO A 1 122 ? 17.872 -13.198 6.564 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 12 ATOM 27133 H HG2 . PRO A 1 122 ? 16.846 -14.252 4.000 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 12 ATOM 27134 H HG3 . PRO A 1 122 ? 17.502 -15.133 5.366 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 12 ATOM 27135 H HD2 . PRO A 1 122 ? 14.734 -14.877 4.659 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 12 ATOM 27136 H HD3 . PRO A 1 122 ? 15.383 -15.659 6.086 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 12 ATOM 27137 N N . ARG A 1 123 ? 15.911 -10.185 5.545 1.00 0.00 ? ? ? ? ? 123 ARG A N 12 ATOM 27138 C CA . ARG A 1 123 ? 15.483 -9.026 4.781 1.00 0.00 ? ? ? ? ? 123 ARG A CA 12 ATOM 27139 C C . ARG A 1 123 ? 15.956 -9.141 3.330 1.00 0.00 ? ? ? ? ? 123 ARG A C 12 ATOM 27140 O O . ARG A 1 123 ? 15.714 -8.247 2.522 1.00 0.00 ? ? ? ? ? 123 ARG A O 12 ATOM 27141 C CB . ARG A 1 123 ? 16.032 -7.733 5.388 1.00 0.00 ? ? ? ? ? 123 ARG A CB 12 ATOM 27142 C CG . ARG A 1 123 ? 17.506 -7.889 5.768 1.00 0.00 ? ? ? ? ? 123 ARG A CG 12 ATOM 27143 C CD . ARG A 1 123 ? 17.658 -8.183 7.262 1.00 0.00 ? ? ? ? ? 123 ARG A CD 12 ATOM 27144 N NE . ARG A 1 123 ? 18.321 -7.045 7.937 1.00 0.00 ? ? ? ? ? 123 ARG A NE 12 ATOM 27145 C CZ . ARG A 1 123 ? 18.501 -6.959 9.262 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 12 ATOM 27146 N NH1 . ARG A 1 123 ? 18.068 -7.943 10.062 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 12 ATOM 27147 N NH2 . ARG A 1 123 ? 19.112 -5.888 9.787 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 12 ATOM 27148 H H . ARG A 1 123 ? 16.696 -10.030 6.144 1.00 0.00 ? ? ? ? ? 123 ARG A H 12 ATOM 27149 H HA . ARG A 1 123 ? 14.395 -9.039 4.841 1.00 0.00 ? ? ? ? ? 123 ARG A HA 12 ATOM 27150 H HB2 . ARG A 1 123 ? 15.922 -6.916 4.675 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 12 ATOM 27151 H HB3 . ARG A 1 123 ? 15.451 -7.466 6.271 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 12 ATOM 27152 H HG2 . ARG A 1 123 ? 17.952 -8.696 5.188 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 12 ATOM 27153 H HG3 . ARG A 1 123 ? 18.049 -6.978 5.516 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 12 ATOM 27154 H HD2 . ARG A 1 123 ? 16.680 -8.362 7.708 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 12 ATOM 27155 H HD3 . ARG A 1 123 ? 18.244 -9.092 7.404 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 12 ATOM 27156 H HE . ARG A 1 123 ? 18.655 -6.293 7.369 1.00 0.00 ? ? ? ? ? 123 ARG A HE 12 ATOM 27157 H HH11 . ARG A 1 123 ? 17.612 -8.742 9.671 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 12 ATOM 27158 H HH12 . ARG A 1 123 ? 18.203 -7.878 11.051 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 12 ATOM 27159 H HH21 . ARG A 1 123 ? 19.435 -5.153 9.190 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 12 ATOM 27160 H HH22 . ARG A 1 123 ? 19.246 -5.824 10.776 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 12 ATOM 27161 N N . ASN A 1 124 ? 16.623 -10.250 3.046 1.00 0.00 ? ? ? ? ? 124 ASN A N 12 ATOM 27162 C CA . ASN A 1 124 ? 17.133 -10.494 1.707 1.00 0.00 ? ? ? ? ? 124 ASN A CA 12 ATOM 27163 C C . ASN A 1 124 ? 16.221 -11.494 0.993 1.00 0.00 ? ? ? ? ? 124 ASN A C 12 ATOM 27164 O O . ASN A 1 124 ? 16.352 -11.709 -0.211 1.00 0.00 ? ? ? ? ? 124 ASN A O 12 ATOM 27165 C CB . ASN A 1 124 ? 18.542 -11.088 1.753 1.00 0.00 ? ? ? ? ? 124 ASN A CB 12 ATOM 27166 C CG . ASN A 1 124 ? 19.448 -10.435 0.708 1.00 0.00 ? ? ? ? ? 124 ASN A CG 12 ATOM 27167 O OD1 . ASN A 1 124 ? 19.141 -10.384 -0.472 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 12 ATOM 27168 N ND2 . ASN A 1 124 ? 20.577 -9.939 1.205 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 12 ATOM 27169 H H . ASN A 1 124 ? 16.816 -10.973 3.709 1.00 0.00 ? ? ? ? ? 124 ASN A H 12 ATOM 27170 H HA . ASN A 1 124 ? 17.142 -9.518 1.222 1.00 0.00 ? ? ? ? ? 124 ASN A HA 12 ATOM 27171 H HB2 . ASN A 1 124 ? 18.967 -10.948 2.747 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 12 ATOM 27172 H HB3 . ASN A 1 124 ? 18.493 -12.163 1.577 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 12 ATOM 27173 H HD21 . ASN A 1 124 ? 20.768 -10.014 2.184 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 12 ATOM 27174 H HD22 . ASN A 1 124 ? 21.236 -9.491 0.600 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 12 ATOM 27175 N N . LYS A 1 125 ? 15.317 -12.078 1.766 1.00 0.00 ? ? ? ? ? 125 LYS A N 12 ATOM 27176 C CA . LYS A 1 125 ? 14.384 -13.050 1.223 1.00 0.00 ? ? ? ? ? 125 LYS A CA 12 ATOM 27177 C C . LYS A 1 125 ? 12.991 -12.421 1.137 1.00 0.00 ? ? ? ? ? 125 LYS A C 12 ATOM 27178 O O . LYS A 1 125 ? 12.196 -12.782 0.271 1.00 0.00 ? ? ? ? ? 125 LYS A O 12 ATOM 27179 C CB . LYS A 1 125 ? 14.425 -14.345 2.037 1.00 0.00 ? ? ? ? ? 125 LYS A CB 12 ATOM 27180 C CG . LYS A 1 125 ? 15.827 -14.957 2.023 1.00 0.00 ? ? ? ? ? 125 LYS A CG 12 ATOM 27181 C CD . LYS A 1 125 ? 16.036 -15.823 0.779 1.00 0.00 ? ? ? ? ? 125 LYS A CD 12 ATOM 27182 C CE . LYS A 1 125 ? 17.013 -16.965 1.064 1.00 0.00 ? ? ? ? ? 125 LYS A CE 12 ATOM 27183 N NZ . LYS A 1 125 ? 17.318 -17.708 -0.179 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 12 ATOM 27184 H H . LYS A 1 125 ? 15.217 -11.897 2.744 1.00 0.00 ? ? ? ? ? 125 LYS A H 12 ATOM 27185 H HA . LYS A 1 125 ? 14.716 -13.293 0.213 1.00 0.00 ? ? ? ? ? 125 LYS A HA 12 ATOM 27186 H HB2 . LYS A 1 125 ? 14.122 -14.143 3.064 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 12 ATOM 27187 H HB3 . LYS A 1 125 ? 13.709 -15.058 1.628 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 12 ATOM 27188 H HG2 . LYS A 1 125 ? 16.574 -14.163 2.048 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 12 ATOM 27189 H HG3 . LYS A 1 125 ? 15.973 -15.560 2.919 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 12 ATOM 27190 H HD2 . LYS A 1 125 ? 15.079 -16.230 0.451 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 12 ATOM 27191 H HD3 . LYS A 1 125 ? 16.417 -15.208 -0.036 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 12 ATOM 27192 H HE2 . LYS A 1 125 ? 17.933 -16.567 1.492 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 12 ATOM 27193 H HE3 . LYS A 1 125 ? 16.585 -17.642 1.803 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 12 ATOM 27194 H HZ1 . LYS A 1 125 ? 17.895 -18.495 0.036 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 12 ATOM 27195 H HZ2 . LYS A 1 125 ? 16.466 -18.023 -0.597 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 12 ATOM 27196 H HZ3 . LYS A 1 125 ? 17.799 -17.106 -0.817 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 12 ATOM 27197 N N . VAL A 1 126 ? 12.739 -11.493 2.048 1.00 0.00 ? ? ? ? ? 126 VAL A N 12 ATOM 27198 C CA . VAL A 1 126 ? 11.457 -10.810 2.086 1.00 0.00 ? ? ? ? ? 126 VAL A CA 12 ATOM 27199 C C . VAL A 1 126 ? 11.506 -9.589 1.165 1.00 0.00 ? ? ? ? ? 126 VAL A C 12 ATOM 27200 O O . VAL A 1 126 ? 12.489 -8.849 1.161 1.00 0.00 ? ? ? ? ? 126 VAL A O 12 ATOM 27201 C CB . VAL A 1 126 ? 11.096 -10.456 3.530 1.00 0.00 ? ? ? ? ? 126 VAL A CB 12 ATOM 27202 C CG1 . VAL A 1 126 ? 12.149 -9.535 4.148 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 12 ATOM 27203 C CG2 . VAL A 1 126 ? 9.703 -9.827 3.608 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 12 ATOM 27204 H H . VAL A 1 126 ? 13.392 -11.205 2.749 1.00 0.00 ? ? ? ? ? 126 VAL A H 12 ATOM 27205 H HA . VAL A 1 126 ? 10.704 -11.503 1.710 1.00 0.00 ? ? ? ? ? 126 VAL A HA 12 ATOM 27206 H HB . VAL A 1 126 ? 11.078 -11.380 4.107 1.00 0.00 ? ? ? ? ? 126 VAL A HB 12 ATOM 27207 H HG11 . VAL A 1 126 ? 12.838 -9.199 3.373 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 12 ATOM 27208 H HG12 . VAL A 1 126 ? 11.658 -8.671 4.597 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 12 ATOM 27209 H HG13 . VAL A 1 126 ? 12.701 -10.078 4.915 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 12 ATOM 27210 H HG21 . VAL A 1 126 ? 9.772 -8.852 4.092 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 12 ATOM 27211 H HG22 . VAL A 1 126 ? 9.303 -9.705 2.601 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 12 ATOM 27212 H HG23 . VAL A 1 126 ? 9.044 -10.474 4.186 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 12 ATOM 27213 N N . MET A 1 127 ? 10.434 -9.417 0.406 1.00 0.00 ? ? ? ? ? 127 MET A N 12 ATOM 27214 C CA . MET A 1 127 ? 10.342 -8.299 -0.517 1.00 0.00 ? ? ? ? ? 127 MET A CA 12 ATOM 27215 C C . MET A 1 127 ? 9.917 -7.021 0.210 1.00 0.00 ? ? ? ? ? 127 MET A C 12 ATOM 27216 O O . MET A 1 127 ? 9.232 -7.082 1.230 1.00 0.00 ? ? ? ? ? 127 MET A O 12 ATOM 27217 C CB . MET A 1 127 ? 9.327 -8.624 -1.614 1.00 0.00 ? ? ? ? ? 127 MET A CB 12 ATOM 27218 C CG . MET A 1 127 ? 9.202 -7.466 -2.606 1.00 0.00 ? ? ? ? ? 127 MET A CG 12 ATOM 27219 S SD . MET A 1 127 ? 7.869 -7.783 -3.750 1.00 0.00 ? ? ? ? ? 127 MET A SD 12 ATOM 27220 C CE . MET A 1 127 ? 6.468 -7.523 -2.675 1.00 0.00 ? ? ? ? ? 127 MET A CE 12 ATOM 27221 H H . MET A 1 127 ? 9.639 -10.024 0.415 1.00 0.00 ? ? ? ? ? 127 MET A H 12 ATOM 27222 H HA . MET A 1 127 ? 11.344 -8.175 -0.927 1.00 0.00 ? ? ? ? ? 127 MET A HA 12 ATOM 27223 H HB2 . MET A 1 127 ? 9.633 -9.527 -2.141 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 12 ATOM 27224 H HB3 . MET A 1 127 ? 8.355 -8.830 -1.166 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 12 ATOM 27225 H HG2 . MET A 1 127 ? 9.017 -6.535 -2.070 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 12 ATOM 27226 H HG3 . MET A 1 127 ? 10.138 -7.340 -3.151 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 12 ATOM 27227 H HE1 . MET A 1 127 ? 6.184 -8.469 -2.214 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 12 ATOM 27228 H HE2 . MET A 1 127 ? 6.735 -6.806 -1.899 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 12 ATOM 27229 H HE3 . MET A 1 127 ? 5.631 -7.136 -3.256 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 12 ATOM 27230 N N . GLU A 1 128 ? 10.340 -5.894 -0.344 1.00 0.00 ? ? ? ? ? 128 GLU A N 12 ATOM 27231 C CA . GLU A 1 128 ? 10.011 -4.605 0.239 1.00 0.00 ? ? ? ? ? 128 GLU A CA 12 ATOM 27232 C C . GLU A 1 128 ? 9.542 -3.635 -0.847 1.00 0.00 ? ? ? ? ? 128 GLU A C 12 ATOM 27233 O O . GLU A 1 128 ? 10.192 -3.495 -1.882 1.00 0.00 ? ? ? ? ? 128 GLU A O 12 ATOM 27234 C CB . GLU A 1 128 ? 11.203 -4.031 1.008 1.00 0.00 ? ? ? ? ? 128 GLU A CB 12 ATOM 27235 C CG . GLU A 1 128 ? 11.586 -4.935 2.181 1.00 0.00 ? ? ? ? ? 128 GLU A CG 12 ATOM 27236 C CD . GLU A 1 128 ? 12.863 -4.439 2.862 1.00 0.00 ? ? ? ? ? 128 GLU A CD 12 ATOM 27237 O OE1 . GLU A 1 128 ? 12.865 -3.259 3.274 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 12 ATOM 27238 O OE2 . GLU A 1 128 ? 13.809 -5.251 2.955 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 12 ATOM 27239 H H . GLU A 1 128 ? 10.896 -5.854 -1.173 1.00 0.00 ? ? ? ? ? 128 GLU A H 12 ATOM 27240 H HA . GLU A 1 128 ? 9.197 -4.801 0.937 1.00 0.00 ? ? ? ? ? 128 GLU A HA 12 ATOM 27241 H HB2 . GLU A 1 128 ? 12.054 -3.920 0.336 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 12 ATOM 27242 H HB3 . GLU A 1 128 ? 10.957 -3.035 1.377 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 12 ATOM 27243 H HG2 . GLU A 1 128 ? 10.771 -4.963 2.904 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 12 ATOM 27244 H HG3 . GLU A 1 128 ? 11.732 -5.955 1.825 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 12 ATOM 27245 N N . HIS A 1 129 ? 8.416 -2.992 -0.575 1.00 0.00 ? ? ? ? ? 129 HIS A N 12 ATOM 27246 C CA . HIS A 1 129 ? 7.852 -2.040 -1.517 1.00 0.00 ? ? ? ? ? 129 HIS A CA 12 ATOM 27247 C C . HIS A 1 129 ? 7.470 -0.754 -0.781 1.00 0.00 ? ? ? ? ? 129 HIS A C 12 ATOM 27248 O O . HIS A 1 129 ? 6.610 -0.770 0.098 1.00 0.00 ? ? ? ? ? 129 HIS A O 12 ATOM 27249 C CB . HIS A 1 129 ? 6.677 -2.659 -2.277 1.00 0.00 ? ? ? ? ? 129 HIS A CB 12 ATOM 27250 C CG . HIS A 1 129 ? 6.078 -1.752 -3.326 1.00 0.00 ? ? ? ? ? 129 HIS A CG 12 ATOM 27251 N ND1 . HIS A 1 129 ? 6.526 -1.721 -4.635 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 12 ATOM 27252 C CD2 . HIS A 1 129 ? 5.062 -0.846 -3.245 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 12 ATOM 27253 C CE1 . HIS A 1 129 ? 5.805 -0.832 -5.302 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 12 ATOM 27254 N NE2 . HIS A 1 129 ? 4.899 -0.290 -4.439 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 12 ATOM 27255 H H . HIS A 1 129 ? 7.893 -3.112 0.268 1.00 0.00 ? ? ? ? ? 129 HIS A H 12 ATOM 27256 H HA . HIS A 1 129 ? 8.634 -1.815 -2.241 1.00 0.00 ? ? ? ? ? 129 HIS A HA 12 ATOM 27257 H HB2 . HIS A 1 129 ? 7.011 -3.579 -2.756 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 12 ATOM 27258 H HB3 . HIS A 1 129 ? 5.900 -2.935 -1.563 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 12 ATOM 27259 H HD1 . HIS A 1 129 ? 7.267 -2.276 -5.012 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 12 ATOM 27260 H HD2 . HIS A 1 129 ? 4.482 -0.617 -2.351 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 12 ATOM 27261 H HE1 . HIS A 1 129 ? 5.917 -0.578 -6.356 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 12 ATOM 27262 N N . ARG A 1 130 ? 8.129 0.329 -1.167 1.00 0.00 ? ? ? ? ? 130 ARG A N 12 ATOM 27263 C CA . ARG A 1 130 ? 7.869 1.620 -0.554 1.00 0.00 ? ? ? ? ? 130 ARG A CA 12 ATOM 27264 C C . ARG A 1 130 ? 6.880 2.422 -1.403 1.00 0.00 ? ? ? ? ? 130 ARG A C 12 ATOM 27265 O O . ARG A 1 130 ? 7.116 2.647 -2.589 1.00 0.00 ? ? ? ? ? 130 ARG A O 12 ATOM 27266 C CB . ARG A 1 130 ? 9.162 2.424 -0.394 1.00 0.00 ? ? ? ? ? 130 ARG A CB 12 ATOM 27267 C CG . ARG A 1 130 ? 9.709 2.304 1.029 1.00 0.00 ? ? ? ? ? 130 ARG A CG 12 ATOM 27268 C CD . ARG A 1 130 ? 11.030 1.533 1.046 1.00 0.00 ? ? ? ? ? 130 ARG A CD 12 ATOM 27269 N NE . ARG A 1 130 ? 12.153 2.457 1.322 1.00 0.00 ? ? ? ? ? 130 ARG A NE 12 ATOM 27270 C CZ . ARG A 1 130 ? 13.439 2.169 1.084 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 12 ATOM 27271 N NH1 . ARG A 1 130 ? 13.774 0.980 0.564 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 12 ATOM 27272 N NH2 . ARG A 1 130 ? 14.391 3.069 1.365 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 12 ATOM 27273 H H . ARG A 1 130 ? 8.827 0.333 -1.882 1.00 0.00 ? ? ? ? ? 130 ARG A H 12 ATOM 27274 H HA . ARG A 1 130 ? 7.447 1.386 0.423 1.00 0.00 ? ? ? ? ? 130 ARG A HA 12 ATOM 27275 H HB2 . ARG A 1 130 ? 9.906 2.066 -1.105 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 12 ATOM 27276 H HB3 . ARG A 1 130 ? 8.974 3.471 -0.629 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 12 ATOM 27277 H HG2 . ARG A 1 130 ? 9.859 3.299 1.450 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 12 ATOM 27278 H HG3 . ARG A 1 130 ? 8.980 1.797 1.662 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 12 ATOM 27279 H HD2 . ARG A 1 130 ? 10.996 0.752 1.806 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 12 ATOM 27280 H HD3 . ARG A 1 130 ? 11.184 1.037 0.087 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 12 ATOM 27281 H HE . ARG A 1 130 ? 11.937 3.353 1.710 1.00 0.00 ? ? ? ? ? 130 ARG A HE 12 ATOM 27282 H HH11 . ARG A 1 130 ? 13.064 0.308 0.354 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 12 ATOM 27283 H HH12 . ARG A 1 130 ? 14.735 0.765 0.386 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 12 ATOM 27284 H HH21 . ARG A 1 130 ? 14.141 3.956 1.753 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 12 ATOM 27285 H HH22 . ARG A 1 130 ? 15.351 2.854 1.188 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 12 ATOM 27286 N N . LEU A 1 131 ? 5.795 2.830 -0.763 1.00 0.00 ? ? ? ? ? 131 LEU A N 12 ATOM 27287 C CA . LEU A 1 131 ? 4.769 3.601 -1.445 1.00 0.00 ? ? ? ? ? 131 LEU A CA 12 ATOM 27288 C C . LEU A 1 131 ? 5.051 5.094 -1.258 1.00 0.00 ? ? ? ? ? 131 LEU A C 12 ATOM 27289 O O . LEU A 1 131 ? 5.702 5.490 -0.293 1.00 0.00 ? ? ? ? ? 131 LEU A O 12 ATOM 27290 C CB . LEU A 1 131 ? 3.377 3.175 -0.975 1.00 0.00 ? ? ? ? ? 131 LEU A CB 12 ATOM 27291 C CG . LEU A 1 131 ? 2.461 2.581 -2.047 1.00 0.00 ? ? ? ? ? 131 LEU A CG 12 ATOM 27292 C CD1 . LEU A 1 131 ? 2.419 3.474 -3.289 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 12 ATOM 27293 C CD2 . LEU A 1 131 ? 2.871 1.147 -2.386 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 12 ATOM 27294 H H . LEU A 1 131 ? 5.611 2.643 0.202 1.00 0.00 ? ? ? ? ? 131 LEU A H 12 ATOM 27295 H HA . LEU A 1 131 ? 4.837 3.367 -2.507 1.00 0.00 ? ? ? ? ? 131 LEU A HA 12 ATOM 27296 H HB2 . LEU A 1 131 ? 3.493 2.441 -0.178 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 12 ATOM 27297 H HB3 . LEU A 1 131 ? 2.880 4.042 -0.541 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 12 ATOM 27298 H HG . LEU A 1 131 ? 1.448 2.540 -1.646 1.00 0.00 ? ? ? ? ? 131 LEU A HG 12 ATOM 27299 H HD11 . LEU A 1 131 ? 2.331 4.517 -2.983 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 12 ATOM 27300 H HD12 . LEU A 1 131 ? 3.335 3.340 -3.864 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 12 ATOM 27301 H HD13 . LEU A 1 131 ? 1.560 3.202 -3.903 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 12 ATOM 27302 H HD21 . LEU A 1 131 ? 3.196 0.638 -1.479 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 12 ATOM 27303 H HD22 . LEU A 1 131 ? 2.021 0.617 -2.815 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 12 ATOM 27304 H HD23 . LEU A 1 131 ? 3.689 1.164 -3.106 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 12 ATOM 27305 N N . ARG A 1 132 ? 4.546 5.881 -2.196 1.00 0.00 ? ? ? ? ? 132 ARG A N 12 ATOM 27306 C CA . ARG A 1 132 ? 4.735 7.320 -2.147 1.00 0.00 ? ? ? ? ? 132 ARG A CA 12 ATOM 27307 C C . ARG A 1 132 ? 3.386 8.036 -2.239 1.00 0.00 ? ? ? ? ? 132 ARG A C 12 ATOM 27308 O O . ARG A 1 132 ? 2.485 7.581 -2.941 1.00 0.00 ? ? ? ? ? 132 ARG A O 12 ATOM 27309 C CB . ARG A 1 132 ? 5.637 7.797 -3.288 1.00 0.00 ? ? ? ? ? 132 ARG A CB 12 ATOM 27310 C CG . ARG A 1 132 ? 5.041 7.428 -4.648 1.00 0.00 ? ? ? ? ? 132 ARG A CG 12 ATOM 27311 C CD . ARG A 1 132 ? 4.961 8.652 -5.562 1.00 0.00 ? ? ? ? ? 132 ARG A CD 12 ATOM 27312 N NE . ARG A 1 132 ? 6.220 8.796 -6.327 1.00 0.00 ? ? ? ? ? 132 ARG A NE 12 ATOM 27313 C CZ . ARG A 1 132 ? 6.410 9.698 -7.299 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 12 ATOM 27314 N NH1 . ARG A 1 132 ? 5.424 10.542 -7.632 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 12 ATOM 27315 N NH2 . ARG A 1 132 ? 7.586 9.756 -7.939 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 12 ATOM 27316 H H . ARG A 1 132 ? 4.017 5.550 -2.978 1.00 0.00 ? ? ? ? ? 132 ARG A H 12 ATOM 27317 H HA . ARG A 1 132 ? 5.213 7.506 -1.185 1.00 0.00 ? ? ? ? ? 132 ARG A HA 12 ATOM 27318 H HB2 . ARG A 1 132 ? 5.768 8.877 -3.226 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 12 ATOM 27319 H HB3 . ARG A 1 132 ? 6.625 7.349 -3.186 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 12 ATOM 27320 H HG2 . ARG A 1 132 ? 5.651 6.657 -5.119 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 12 ATOM 27321 H HG3 . ARG A 1 132 ? 4.045 7.007 -4.511 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 12 ATOM 27322 H HD2 . ARG A 1 132 ? 4.120 8.550 -6.247 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 12 ATOM 27323 H HD3 . ARG A 1 132 ? 4.783 9.548 -4.969 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 12 ATOM 27324 H HE . ARG A 1 132 ? 6.977 8.181 -6.104 1.00 0.00 ? ? ? ? ? 132 ARG A HE 12 ATOM 27325 H HH11 . ARG A 1 132 ? 4.546 10.499 -7.154 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 12 ATOM 27326 H HH12 . ARG A 1 132 ? 5.565 11.216 -8.357 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 12 ATOM 27327 H HH21 . ARG A 1 132 ? 8.322 9.126 -7.692 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 12 ATOM 27328 H HH22 . ARG A 1 132 ? 7.727 10.429 -8.665 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 12 ATOM 27329 N N . CYS A 1 133 ? 3.290 9.145 -1.520 1.00 0.00 ? ? ? ? ? 133 CYS A N 12 ATOM 27330 C CA . CYS A 1 133 ? 2.066 9.928 -1.511 1.00 0.00 ? ? ? ? ? 133 CYS A CA 12 ATOM 27331 C C . CYS A 1 133 ? 2.151 10.964 -2.634 1.00 0.00 ? ? ? ? ? 133 CYS A C 12 ATOM 27332 O O . CYS A 1 133 ? 3.137 11.693 -2.738 1.00 0.00 ? ? ? ? ? 133 CYS A O 12 ATOM 27333 C CB . CYS A 1 133 ? 1.822 10.581 -0.150 1.00 0.00 ? ? ? ? ? 133 CYS A CB 12 ATOM 27334 S SG . CYS A 1 133 ? 0.461 11.798 -0.275 1.00 0.00 ? ? ? ? ? 133 CYS A SG 12 ATOM 27335 H H . CYS A 1 133 ? 4.028 9.508 -0.951 1.00 0.00 ? ? ? ? ? 133 CYS A H 12 ATOM 27336 H HA . CYS A 1 133 ? 1.247 9.231 -1.689 1.00 0.00 ? ? ? ? ? 133 CYS A HA 12 ATOM 27337 H HB2 . CYS A 1 133 ? 1.573 9.819 0.589 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 12 ATOM 27338 H HB3 . CYS A 1 133 ? 2.731 11.074 0.195 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 12 ATOM 27339 H HG . CYS A 1 133 ? 0.952 12.648 0.623 1.00 0.00 ? ? ? ? ? 133 CYS A HG 12 ATOM 27340 N N . HIS A 1 134 ? 1.105 10.996 -3.446 1.00 0.00 ? ? ? ? ? 134 HIS A N 12 ATOM 27341 C CA . HIS A 1 134 ? 1.049 11.931 -4.558 1.00 0.00 ? ? ? ? ? 134 HIS A CA 12 ATOM 27342 C C . HIS A 1 134 ? 0.245 13.167 -4.149 1.00 0.00 ? ? ? ? ? 134 HIS A C 12 ATOM 27343 O O . HIS A 1 134 ? -0.896 13.050 -3.704 1.00 0.00 ? ? ? ? ? 134 HIS A O 12 ATOM 27344 C CB . HIS A 1 134 ? 0.495 11.251 -5.812 1.00 0.00 ? ? ? ? ? 134 HIS A CB 12 ATOM 27345 C CG . HIS A 1 134 ? 1.224 11.620 -7.082 1.00 0.00 ? ? ? ? ? 134 HIS A CG 12 ATOM 27346 N ND1 . HIS A 1 134 ? 1.920 12.807 -7.230 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 12 ATOM 27347 C CD2 . HIS A 1 134 ? 1.358 10.945 -8.260 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 12 ATOM 27348 C CE1 . HIS A 1 134 ? 2.445 12.835 -8.446 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 12 ATOM 27349 N NE2 . HIS A 1 134 ? 2.095 11.681 -9.083 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 12 ATOM 27350 H H . HIS A 1 134 ? 0.307 10.400 -3.355 1.00 0.00 ? ? ? ? ? 134 HIS A H 12 ATOM 27351 H HA . HIS A 1 134 ? 2.076 12.230 -4.767 1.00 0.00 ? ? ? ? ? 134 HIS A HA 12 ATOM 27352 H HB2 . HIS A 1 134 ? 0.543 10.171 -5.678 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 12 ATOM 27353 H HB3 . HIS A 1 134 ? -0.557 11.513 -5.920 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 12 ATOM 27354 H HD1 . HIS A 1 134 ? 2.011 13.521 -6.537 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 12 ATOM 27355 H HD2 . HIS A 1 134 ? 0.932 9.968 -8.487 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 12 ATOM 27356 H HE1 . HIS A 1 134 ? 3.049 13.640 -8.864 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 12 ATOM 27357 N N . THR A 1 135 ? 0.871 14.322 -4.315 1.00 0.00 ? ? ? ? ? 135 THR A N 12 ATOM 27358 C CA . THR A 1 135 ? 0.228 15.578 -3.969 1.00 0.00 ? ? ? ? ? 135 THR A CA 12 ATOM 27359 C C . THR A 1 135 ? -0.002 16.423 -5.223 1.00 0.00 ? ? ? ? ? 135 THR A C 12 ATOM 27360 O O . THR A 1 135 ? 0.906 16.594 -6.036 1.00 0.00 ? ? ? ? ? 135 THR A O 12 ATOM 27361 C CB . THR A 1 135 ? 1.090 16.277 -2.915 1.00 0.00 ? ? ? ? ? 135 THR A CB 12 ATOM 27362 O OG1 . THR A 1 135 ? 2.293 16.597 -3.608 1.00 0.00 ? ? ? ? ? 135 THR A OG1 12 ATOM 27363 C CG2 . THR A 1 135 ? 1.542 15.326 -1.805 1.00 0.00 ? ? ? ? ? 135 THR A CG2 12 ATOM 27364 H H . THR A 1 135 ? 1.799 14.409 -4.678 1.00 0.00 ? ? ? ? ? 135 THR A H 12 ATOM 27365 H HA . THR A 1 135 ? -0.753 15.358 -3.548 1.00 0.00 ? ? ? ? ? 135 THR A HA 12 ATOM 27366 H HB . THR A 1 135 ? 0.573 17.142 -2.501 1.00 0.00 ? ? ? ? ? 135 THR A HB 12 ATOM 27367 H HG1 . THR A 1 135 ? 2.824 15.767 -3.774 1.00 0.00 ? ? ? ? ? 135 THR A HG1 12 ATOM 27368 H HG21 . THR A 1 135 ? 2.373 15.773 -1.260 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 12 ATOM 27369 H HG22 . THR A 1 135 ? 0.712 15.147 -1.120 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 12 ATOM 27370 H HG23 . THR A 1 135 ? 1.861 14.381 -2.243 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 12 ATOM 27371 N N . VAL A 1 136 ? -1.220 16.930 -5.342 1.00 0.00 ? ? ? ? ? 136 VAL A N 12 ATOM 27372 C CA . VAL A 1 136 ? -1.581 17.753 -6.484 1.00 0.00 ? ? ? ? ? 136 VAL A CA 12 ATOM 27373 C C . VAL A 1 136 ? -2.918 18.443 -6.208 1.00 0.00 ? ? ? ? ? 136 VAL A C 12 ATOM 27374 O O . VAL A 1 136 ? -3.951 17.783 -6.104 1.00 0.00 ? ? ? ? ? 136 VAL A O 12 ATOM 27375 C CB . VAL A 1 136 ? -1.597 16.904 -7.757 1.00 0.00 ? ? ? ? ? 136 VAL A CB 12 ATOM 27376 C CG1 . VAL A 1 136 ? -2.724 15.870 -7.711 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 12 ATOM 27377 C CG2 . VAL A 1 136 ? -1.711 17.786 -9.002 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 12 ATOM 27378 H H . VAL A 1 136 ? -1.953 16.787 -4.676 1.00 0.00 ? ? ? ? ? 136 VAL A H 12 ATOM 27379 H HA . VAL A 1 136 ? -0.810 18.516 -6.596 1.00 0.00 ? ? ? ? ? 136 VAL A HA 12 ATOM 27380 H HB . VAL A 1 136 ? -0.651 16.367 -7.813 1.00 0.00 ? ? ? ? ? 136 VAL A HB 12 ATOM 27381 H HG11 . VAL A 1 136 ? -3.686 16.378 -7.778 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 12 ATOM 27382 H HG12 . VAL A 1 136 ? -2.618 15.181 -8.549 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 12 ATOM 27383 H HG13 . VAL A 1 136 ? -2.670 15.315 -6.775 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 12 ATOM 27384 H HG21 . VAL A 1 136 ? -2.503 18.521 -8.856 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 12 ATOM 27385 H HG22 . VAL A 1 136 ? -0.765 18.300 -9.171 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 12 ATOM 27386 H HG23 . VAL A 1 136 ? -1.947 17.165 -9.866 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 12 ATOM 27387 N N . GLU A 1 137 ? -2.856 19.762 -6.098 1.00 0.00 ? ? ? ? ? 137 GLU A N 12 ATOM 27388 C CA . GLU A 1 137 ? -4.050 20.548 -5.836 1.00 0.00 ? ? ? ? ? 137 GLU A CA 12 ATOM 27389 C C . GLU A 1 137 ? -3.915 21.940 -6.456 1.00 0.00 ? ? ? ? ? 137 GLU A C 12 ATOM 27390 O O . GLU A 1 137 ? -2.807 22.455 -6.600 1.00 0.00 ? ? ? ? ? 137 GLU A O 12 ATOM 27391 C CB . GLU A 1 137 ? -4.327 20.641 -4.334 1.00 0.00 ? ? ? ? ? 137 GLU A CB 12 ATOM 27392 C CG . GLU A 1 137 ? -5.756 20.201 -4.012 1.00 0.00 ? ? ? ? ? 137 GLU A CG 12 ATOM 27393 C CD . GLU A 1 137 ? -6.553 21.344 -3.382 1.00 0.00 ? ? ? ? ? 137 GLU A CD 12 ATOM 27394 O OE1 . GLU A 1 137 ? -6.297 22.501 -3.780 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 12 ATOM 27395 O OE2 . GLU A 1 137 ? -7.401 21.036 -2.517 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 12 ATOM 27396 H H . GLU A 1 137 ? -2.012 20.291 -6.184 1.00 0.00 ? ? ? ? ? 137 GLU A H 12 ATOM 27397 H HA . GLU A 1 137 ? -4.864 20.006 -6.316 1.00 0.00 ? ? ? ? ? 137 GLU A HA 12 ATOM 27398 H HB2 . GLU A 1 137 ? -3.618 20.017 -3.791 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 12 ATOM 27399 H HB3 . GLU A 1 137 ? -4.173 21.666 -3.995 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 12 ATOM 27400 H HG2 . GLU A 1 137 ? -6.251 19.866 -4.923 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 12 ATOM 27401 H HG3 . GLU A 1 137 ? -5.733 19.350 -3.330 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 12 ATOM 27402 N N . SER A 1 138 ? -5.058 22.510 -6.807 1.00 0.00 ? ? ? ? ? 138 SER A N 12 ATOM 27403 C CA . SER A 1 138 ? -5.082 23.833 -7.408 1.00 0.00 ? ? ? ? ? 138 SER A CA 12 ATOM 27404 C C . SER A 1 138 ? -4.359 24.832 -6.502 1.00 0.00 ? ? ? ? ? 138 SER A C 12 ATOM 27405 O O . SER A 1 138 ? -3.761 24.447 -5.499 1.00 0.00 ? ? ? ? ? 138 SER A O 12 ATOM 27406 C CB . SER A 1 138 ? -6.517 24.294 -7.669 1.00 0.00 ? ? ? ? ? 138 SER A CB 12 ATOM 27407 O OG . SER A 1 138 ? -6.879 24.164 -9.041 1.00 0.00 ? ? ? ? ? 138 SER A OG 12 ATOM 27408 H H . SER A 1 138 ? -5.955 22.085 -6.686 1.00 0.00 ? ? ? ? ? 138 SER A H 12 ATOM 27409 H HA . SER A 1 138 ? -4.556 23.728 -8.357 1.00 0.00 ? ? ? ? ? 138 SER A HA 12 ATOM 27410 H HB2 . SER A 1 138 ? -7.203 23.709 -7.056 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 12 ATOM 27411 H HB3 . SER A 1 138 ? -6.625 25.335 -7.363 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 12 ATOM 27412 H HG . SER A 1 138 ? -6.113 24.435 -9.624 1.00 0.00 ? ? ? ? ? 138 SER A HG 12 ATOM 27413 N N . SER A 1 139 ? -4.439 26.097 -6.889 1.00 0.00 ? ? ? ? ? 139 SER A N 12 ATOM 27414 C CA . SER A 1 139 ? -3.800 27.155 -6.124 1.00 0.00 ? ? ? ? ? 139 SER A CA 12 ATOM 27415 C C . SER A 1 139 ? -4.861 28.030 -5.454 1.00 0.00 ? ? ? ? ? 139 SER A C 12 ATOM 27416 O O . SER A 1 139 ? -4.915 28.118 -4.229 1.00 0.00 ? ? ? ? ? 139 SER A O 12 ATOM 27417 C CB . SER A 1 139 ? -2.893 28.007 -7.014 1.00 0.00 ? ? ? ? ? 139 SER A CB 12 ATOM 27418 O OG . SER A 1 139 ? -1.949 28.756 -6.253 1.00 0.00 ? ? ? ? ? 139 SER A OG 12 ATOM 27419 H H . SER A 1 139 ? -4.928 26.403 -7.706 1.00 0.00 ? ? ? ? ? 139 SER A H 12 ATOM 27420 H HA . SER A 1 139 ? -3.196 26.645 -5.374 1.00 0.00 ? ? ? ? ? 139 SER A HA 12 ATOM 27421 H HB2 . SER A 1 139 ? -2.364 27.362 -7.715 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 12 ATOM 27422 H HB3 . SER A 1 139 ? -3.503 28.689 -7.606 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 12 ATOM 27423 H HG . SER A 1 139 ? -2.132 28.644 -5.276 1.00 0.00 ? ? ? ? ? 139 SER A HG 12 ATOM 27424 N N . LYS A 1 140 ? -5.679 28.656 -6.289 1.00 0.00 ? ? ? ? ? 140 LYS A N 12 ATOM 27425 C CA . LYS A 1 140 ? -6.735 29.522 -5.792 1.00 0.00 ? ? ? ? ? 140 LYS A CA 12 ATOM 27426 C C . LYS A 1 140 ? -8.052 29.159 -6.482 1.00 0.00 ? ? ? ? ? 140 LYS A C 12 ATOM 27427 O O . LYS A 1 140 ? -8.051 28.665 -7.609 1.00 0.00 ? ? ? ? ? 140 LYS A O 12 ATOM 27428 C CB . LYS A 1 140 ? -6.342 30.992 -5.951 1.00 0.00 ? ? ? ? ? 140 LYS A CB 12 ATOM 27429 C CG . LYS A 1 140 ? -6.138 31.655 -4.588 1.00 0.00 ? ? ? ? ? 140 LYS A CG 12 ATOM 27430 C CD . LYS A 1 140 ? -5.982 33.170 -4.733 1.00 0.00 ? ? ? ? ? 140 LYS A CD 12 ATOM 27431 C CE . LYS A 1 140 ? -4.581 33.532 -5.230 1.00 0.00 ? ? ? ? ? 140 LYS A CE 12 ATOM 27432 N NZ . LYS A 1 140 ? -4.561 33.613 -6.708 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 12 ATOM 27433 H H . LYS A 1 140 ? -5.628 28.579 -7.284 1.00 0.00 ? ? ? ? ? 140 LYS A H 12 ATOM 27434 H HA . LYS A 1 140 ? -6.840 29.330 -4.725 1.00 0.00 ? ? ? ? ? 140 LYS A HA 12 ATOM 27435 H HB2 . LYS A 1 140 ? -5.426 31.066 -6.536 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 12 ATOM 27436 H HB3 . LYS A 1 140 ? -7.117 31.521 -6.505 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 12 ATOM 27437 H HG2 . LYS A 1 140 ? -6.988 31.434 -3.941 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 12 ATOM 27438 H HG3 . LYS A 1 140 ? -5.254 31.239 -4.105 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 12 ATOM 27439 H HD2 . LYS A 1 140 ? -6.729 33.551 -5.430 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 12 ATOM 27440 H HD3 . LYS A 1 140 ? -6.167 33.652 -3.773 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 12 ATOM 27441 H HE2 . LYS A 1 140 ? -4.272 34.486 -4.803 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 12 ATOM 27442 H HE3 . LYS A 1 140 ? -3.864 32.784 -4.891 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 12 ATOM 27443 H HZ1 . LYS A 1 140 ? -4.075 34.441 -6.989 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 12 ATOM 27444 H HZ2 . LYS A 1 140 ? -4.094 32.811 -7.079 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 12 ATOM 27445 H HZ3 . LYS A 1 140 ? -5.499 33.643 -7.053 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 12 ATOM 27446 N N . PRO A 1 141 ? -9.172 29.426 -5.759 1.00 0.00 ? ? ? ? ? 141 PRO A N 12 ATOM 27447 C CA . PRO A 1 141 ? -10.493 29.133 -6.290 1.00 0.00 ? ? ? ? ? 141 PRO A CA 12 ATOM 27448 C C . PRO A 1 141 ? -10.895 30.156 -7.355 1.00 0.00 ? ? ? ? ? 141 PRO A C 12 ATOM 27449 O O . PRO A 1 141 ? -11.488 29.798 -8.371 1.00 0.00 ? ? ? ? ? 141 PRO A O 12 ATOM 27450 C CB . PRO A 1 141 ? -11.414 29.142 -5.080 1.00 0.00 ? ? ? ? ? 141 PRO A CB 12 ATOM 27451 C CG . PRO A 1 141 ? -10.664 29.893 -3.992 1.00 0.00 ? ? ? ? ? 141 PRO A CG 12 ATOM 27452 C CD . PRO A 1 141 ? -9.211 30.011 -4.422 1.00 0.00 ? ? ? ? ? 141 PRO A CD 12 ATOM 27453 H HA . PRO A 1 141 ? -10.493 28.245 -6.750 1.00 0.00 ? ? ? ? ? 141 PRO A HA 12 ATOM 27454 H HB2 . PRO A 1 141 ? -12.359 29.632 -5.313 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 12 ATOM 27455 H HB3 . PRO A 1 141 ? -11.650 28.127 -4.763 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 12 ATOM 27456 H HG2 . PRO A 1 141 ? -11.099 30.881 -3.841 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 12 ATOM 27457 H HG3 . PRO A 1 141 ? -10.739 29.363 -3.042 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 12 ATOM 27458 H HD2 . PRO A 1 141 ? -8.886 31.052 -4.436 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 12 ATOM 27459 H HD3 . PRO A 1 141 ? -8.551 29.479 -3.738 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 12 ATOM 27460 N N . ASN A 1 142 ? -10.555 31.408 -7.085 1.00 0.00 ? ? ? ? ? 142 ASN A N 12 ATOM 27461 C CA . ASN A 1 142 ? -10.873 32.484 -8.008 1.00 0.00 ? ? ? ? ? 142 ASN A CA 12 ATOM 27462 C C . ASN A 1 142 ? -12.391 32.577 -8.173 1.00 0.00 ? ? ? ? ? 142 ASN A C 12 ATOM 27463 O O . ASN A 1 142 ? -12.982 31.827 -8.949 1.00 0.00 ? ? ? ? ? 142 ASN A O 12 ATOM 27464 C CB . ASN A 1 142 ? -10.262 32.227 -9.387 1.00 0.00 ? ? ? ? ? 142 ASN A CB 12 ATOM 27465 C CG . ASN A 1 142 ? -10.727 33.278 -10.397 1.00 0.00 ? ? ? ? ? 142 ASN A CG 12 ATOM 27466 O OD1 . ASN A 1 142 ? -11.761 33.152 -11.032 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 12 ATOM 27467 N ND2 . ASN A 1 142 ? -9.907 34.319 -10.510 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 12 ATOM 27468 H H . ASN A 1 142 ? -10.072 31.690 -6.257 1.00 0.00 ? ? ? ? ? 142 ASN A H 12 ATOM 27469 H HA . ASN A 1 142 ? -10.447 33.382 -7.559 1.00 0.00 ? ? ? ? ? 142 ASN A HA 12 ATOM 27470 H HB2 . ASN A 1 142 ? -9.175 32.241 -9.315 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 12 ATOM 27471 H HB3 . ASN A 1 142 ? -10.546 31.233 -9.734 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 12 ATOM 27472 H HD21 . ASN A 1 142 ? -9.073 34.361 -9.959 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 12 ATOM 27473 H HD22 . ASN A 1 142 ? -10.124 35.060 -11.146 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 12 ATOM 27474 N N . SER A 1 143 ? -12.980 33.503 -7.430 1.00 0.00 ? ? ? ? ? 143 SER A N 12 ATOM 27475 C CA . SER A 1 143 ? -14.418 33.703 -7.484 1.00 0.00 ? ? ? ? ? 143 SER A CA 12 ATOM 27476 C C . SER A 1 143 ? -15.141 32.420 -7.069 1.00 0.00 ? ? ? ? ? 143 SER A C 12 ATOM 27477 O O . SER A 1 143 ? -14.540 31.347 -7.038 1.00 0.00 ? ? ? ? ? 143 SER A O 12 ATOM 27478 C CB . SER A 1 143 ? -14.862 34.133 -8.884 1.00 0.00 ? ? ? ? ? 143 SER A CB 12 ATOM 27479 O OG . SER A 1 143 ? -15.398 35.453 -8.892 1.00 0.00 ? ? ? ? ? 143 SER A OG 12 ATOM 27480 H H . SER A 1 143 ? -12.493 34.108 -6.801 1.00 0.00 ? ? ? ? ? 143 SER A H 12 ATOM 27481 H HA . SER A 1 143 ? -14.625 34.505 -6.776 1.00 0.00 ? ? ? ? ? 143 SER A HA 12 ATOM 27482 H HB2 . SER A 1 143 ? -14.013 34.082 -9.565 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 12 ATOM 27483 H HB3 . SER A 1 143 ? -15.612 33.435 -9.257 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 12 ATOM 27484 H HG . SER A 1 143 ? -16.396 35.417 -8.922 1.00 0.00 ? ? ? ? ? 143 SER A HG 12 ATOM 27485 N N . LEU A 1 144 ? -16.421 32.573 -6.761 1.00 0.00 ? ? ? ? ? 144 LEU A N 12 ATOM 27486 C CA . LEU A 1 144 ? -17.232 31.440 -6.349 1.00 0.00 ? ? ? ? ? 144 LEU A CA 12 ATOM 27487 C C . LEU A 1 144 ? -18.362 31.233 -7.359 1.00 0.00 ? ? ? ? ? 144 LEU A C 12 ATOM 27488 O O . LEU A 1 144 ? -18.788 32.178 -8.022 1.00 0.00 ? ? ? ? ? 144 LEU A O 12 ATOM 27489 C CB . LEU A 1 144 ? -17.719 31.625 -4.910 1.00 0.00 ? ? ? ? ? 144 LEU A CB 12 ATOM 27490 C CG . LEU A 1 144 ? -17.108 30.685 -3.869 1.00 0.00 ? ? ? ? ? 144 LEU A CG 12 ATOM 27491 C CD1 . LEU A 1 144 ? -15.840 31.290 -3.263 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 12 ATOM 27492 C CD2 . LEU A 1 144 ? -18.134 30.312 -2.797 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 12 ATOM 27493 H H . LEU A 1 144 ? -16.902 33.449 -6.789 1.00 0.00 ? ? ? ? ? 144 LEU A H 12 ATOM 27494 H HA . LEU A 1 144 ? -16.591 30.558 -6.361 1.00 0.00 ? ? ? ? ? 144 LEU A HA 12 ATOM 27495 H HB2 . LEU A 1 144 ? -17.516 32.652 -4.608 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 12 ATOM 27496 H HB3 . LEU A 1 144 ? -18.802 31.497 -4.895 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 12 ATOM 27497 H HG . LEU A 1 144 ? -16.816 29.762 -4.371 1.00 0.00 ? ? ? ? ? 144 LEU A HG 12 ATOM 27498 H HD11 . LEU A 1 144 ? -15.763 30.997 -2.215 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 12 ATOM 27499 H HD12 . LEU A 1 144 ? -14.968 30.927 -3.807 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 12 ATOM 27500 H HD13 . LEU A 1 144 ? -15.886 32.376 -3.333 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 12 ATOM 27501 H HD21 . LEU A 1 144 ? -19.138 30.511 -3.171 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 12 ATOM 27502 H HD22 . LEU A 1 144 ? -18.039 29.253 -2.556 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 12 ATOM 27503 H HD23 . LEU A 1 144 ? -17.956 30.906 -1.901 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 12 ATOM 27504 N N . MET A 1 145 ? -18.815 29.991 -7.445 1.00 0.00 ? ? ? ? ? 145 MET A N 12 ATOM 27505 C CA . MET A 1 145 ? -19.888 29.648 -8.364 1.00 0.00 ? ? ? ? ? 145 MET A CA 12 ATOM 27506 C C . MET A 1 145 ? -20.753 28.519 -7.800 1.00 0.00 ? ? ? ? ? 145 MET A C 12 ATOM 27507 O O . MET A 1 145 ? -20.307 27.762 -6.939 1.00 0.00 ? ? ? ? ? 145 MET A O 12 ATOM 27508 C CB . MET A 1 145 ? -19.293 29.215 -9.705 1.00 0.00 ? ? ? ? ? 145 MET A CB 12 ATOM 27509 C CG . MET A 1 145 ? -18.504 27.912 -9.559 1.00 0.00 ? ? ? ? ? 145 MET A CG 12 ATOM 27510 S SD . MET A 1 145 ? -19.023 26.741 -10.802 1.00 0.00 ? ? ? ? ? 145 MET A SD 12 ATOM 27511 C CE . MET A 1 145 ? -17.573 26.730 -11.843 1.00 0.00 ? ? ? ? ? 145 MET A CE 12 ATOM 27512 H H . MET A 1 145 ? -18.464 29.228 -6.903 1.00 0.00 ? ? ? ? ? 145 MET A H 12 ATOM 27513 H HA . MET A 1 145 ? -20.485 30.554 -8.469 1.00 0.00 ? ? ? ? ? 145 MET A HA 12 ATOM 27514 H HB2 . MET A 1 145 ? -20.091 29.081 -10.435 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 12 ATOM 27515 H HB3 . MET A 1 145 ? -18.639 29.999 -10.087 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 12 ATOM 27516 H HG2 . MET A 1 145 ? -17.436 28.110 -9.658 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 12 ATOM 27517 H HG3 . MET A 1 145 ? -18.659 27.493 -8.565 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 12 ATOM 27518 H HE1 . MET A 1 145 ? -17.315 25.701 -12.094 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 12 ATOM 27519 H HE2 . MET A 1 145 ? -17.778 27.287 -12.757 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 12 ATOM 27520 H HE3 . MET A 1 145 ? -16.742 27.194 -11.313 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 12 ATOM 27521 N N . LEU A 1 146 ? -21.974 28.441 -8.308 1.00 0.00 ? ? ? ? ? 146 LEU A N 12 ATOM 27522 C CA . LEU A 1 146 ? -22.905 27.417 -7.866 1.00 0.00 ? ? ? ? ? 146 LEU A CA 12 ATOM 27523 C C . LEU A 1 146 ? -23.030 26.345 -8.951 1.00 0.00 ? ? ? ? ? 146 LEU A C 12 ATOM 27524 O O . LEU A 1 146 ? -22.819 25.162 -8.686 1.00 0.00 ? ? ? ? ? 146 LEU A O 12 ATOM 27525 C CB . LEU A 1 146 ? -24.241 28.045 -7.466 1.00 0.00 ? ? ? ? ? 146 LEU A CB 12 ATOM 27526 C CG . LEU A 1 146 ? -25.001 28.772 -8.578 1.00 0.00 ? ? ? ? ? 146 LEU A CG 12 ATOM 27527 C CD1 . LEU A 1 146 ? -25.858 27.795 -9.385 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 12 ATOM 27528 C CD2 . LEU A 1 146 ? -25.828 29.928 -8.012 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 12 ATOM 27529 H H . LEU A 1 146 ? -22.328 29.061 -9.008 1.00 0.00 ? ? ? ? ? 146 LEU A H 12 ATOM 27530 H HA . LEU A 1 146 ? -22.484 26.957 -6.972 1.00 0.00 ? ? ? ? ? 146 LEU A HA 12 ATOM 27531 H HB2 . LEU A 1 146 ? -24.884 27.260 -7.067 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 12 ATOM 27532 H HB3 . LEU A 1 146 ? -24.060 28.751 -6.656 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 12 ATOM 27533 H HG . LEU A 1 146 ? -24.272 29.203 -9.264 1.00 0.00 ? ? ? ? ? 146 LEU A HG 12 ATOM 27534 H HD11 . LEU A 1 146 ? -25.694 26.781 -9.021 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 12 ATOM 27535 H HD12 . LEU A 1 146 ? -26.911 28.055 -9.271 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 12 ATOM 27536 H HD13 . LEU A 1 146 ? -25.582 27.852 -10.437 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 12 ATOM 27537 H HD21 . LEU A 1 146 ? -26.302 29.614 -7.082 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 12 ATOM 27538 H HD22 . LEU A 1 146 ? -25.177 30.780 -7.819 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 12 ATOM 27539 H HD23 . LEU A 1 146 ? -26.595 30.212 -8.732 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 12 ATOM 27540 N N . SER A 1 147 ? -23.371 26.797 -10.148 1.00 0.00 ? ? ? ? ? 147 SER A N 12 ATOM 27541 C CA . SER A 1 147 ? -23.527 25.891 -11.274 1.00 0.00 ? ? ? ? ? 147 SER A CA 12 ATOM 27542 C C . SER A 1 147 ? -24.656 24.897 -10.994 1.00 0.00 ? ? ? ? ? 147 SER A C 12 ATOM 27543 O O . SER A 1 147 ? -24.631 24.192 -9.987 1.00 0.00 ? ? ? ? ? 147 SER A O 12 ATOM 27544 C CB . SER A 1 147 ? -22.223 25.145 -11.564 1.00 0.00 ? ? ? ? ? 147 SER A CB 12 ATOM 27545 O OG . SER A 1 147 ? -22.422 24.047 -12.450 1.00 0.00 ? ? ? ? ? 147 SER A OG 12 ATOM 27546 H H . SER A 1 147 ? -23.541 27.761 -10.355 1.00 0.00 ? ? ? ? ? 147 SER A H 12 ATOM 27547 H HA . SER A 1 147 ? -23.778 26.526 -12.123 1.00 0.00 ? ? ? ? ? 147 SER A HA 12 ATOM 27548 H HB2 . SER A 1 147 ? -21.499 25.835 -11.998 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 12 ATOM 27549 H HB3 . SER A 1 147 ? -21.797 24.782 -10.628 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 12 ATOM 27550 H HG . SER A 1 147 ? -21.571 23.837 -12.931 1.00 0.00 ? ? ? ? ? 147 SER A HG 12 ATOM 27551 N N . GLY A 1 148 ? -25.619 24.874 -11.903 1.00 0.00 ? ? ? ? ? 148 GLY A N 12 ATOM 27552 C CA . GLY A 1 148 ? -26.756 23.979 -11.766 1.00 0.00 ? ? ? ? ? 148 GLY A CA 12 ATOM 27553 C C . GLY A 1 148 ? -26.300 22.570 -11.379 1.00 0.00 ? ? ? ? ? 148 GLY A C 12 ATOM 27554 O O . GLY A 1 148 ? -25.776 21.833 -12.212 1.00 0.00 ? ? ? ? ? 148 GLY A O 12 ATOM 27555 H H . GLY A 1 148 ? -25.632 25.452 -12.719 1.00 0.00 ? ? ? ? ? 148 GLY A H 12 ATOM 27556 H HA2 . GLY A 1 148 ? -27.439 24.365 -11.010 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 12 ATOM 27557 H HA3 . GLY A 1 148 ? -27.308 23.941 -12.705 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 12 ATOM 27558 N N . PRO A 1 149 ? -26.523 22.231 -10.081 1.00 0.00 ? ? ? ? ? 149 PRO A N 12 ATOM 27559 C CA . PRO A 1 149 ? -26.142 20.924 -9.574 1.00 0.00 ? ? ? ? ? 149 PRO A CA 12 ATOM 27560 C C . PRO A 1 149 ? -27.110 19.843 -10.059 1.00 0.00 ? ? ? ? ? 149 PRO A C 12 ATOM 27561 O O . PRO A 1 149 ? -28.233 19.744 -9.566 1.00 0.00 ? ? ? ? ? 149 PRO A O 12 ATOM 27562 C CB . PRO A 1 149 ? -26.132 21.077 -8.062 1.00 0.00 ? ? ? ? ? 149 PRO A CB 12 ATOM 27563 C CG . PRO A 1 149 ? -26.953 22.320 -7.763 1.00 0.00 ? ? ? ? ? 149 PRO A CG 12 ATOM 27564 C CD . PRO A 1 149 ? -27.142 23.079 -9.067 1.00 0.00 ? ? ? ? ? 149 PRO A CD 12 ATOM 27565 H HA . PRO A 1 149 ? -25.243 20.663 -9.926 1.00 0.00 ? ? ? ? ? 149 PRO A HA 12 ATOM 27566 H HB2 . PRO A 1 149 ? -26.561 20.200 -7.577 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 12 ATOM 27567 H HB3 . PRO A 1 149 ? -25.114 21.182 -7.686 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 12 ATOM 27568 H HG2 . PRO A 1 149 ? -27.919 22.047 -7.337 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 12 ATOM 27569 H HG3 . PRO A 1 149 ? -26.446 22.945 -7.028 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 12 ATOM 27570 H HD2 . PRO A 1 149 ? -28.198 23.244 -9.279 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 12 ATOM 27571 H HD3 . PRO A 1 149 ? -26.667 24.059 -9.027 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 12 ATOM 27572 N N . SER A 1 150 ? -26.641 19.060 -11.019 1.00 0.00 ? ? ? ? ? 150 SER A N 12 ATOM 27573 C CA . SER A 1 150 ? -27.451 17.991 -11.576 1.00 0.00 ? ? ? ? ? 150 SER A CA 12 ATOM 27574 C C . SER A 1 150 ? -27.595 16.858 -10.558 1.00 0.00 ? ? ? ? ? 150 SER A C 12 ATOM 27575 O O . SER A 1 150 ? -26.750 16.700 -9.677 1.00 0.00 ? ? ? ? ? 150 SER A O 12 ATOM 27576 C CB . SER A 1 150 ? -26.845 17.461 -12.877 1.00 0.00 ? ? ? ? ? 150 SER A CB 12 ATOM 27577 O OG . SER A 1 150 ? -27.837 16.925 -13.749 1.00 0.00 ? ? ? ? ? 150 SER A OG 12 ATOM 27578 H H . SER A 1 150 ? -25.726 19.148 -11.415 1.00 0.00 ? ? ? ? ? 150 SER A H 12 ATOM 27579 H HA . SER A 1 150 ? -28.421 18.443 -11.785 1.00 0.00 ? ? ? ? ? 150 SER A HA 12 ATOM 27580 H HB2 . SER A 1 150 ? -26.314 18.267 -13.384 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 12 ATOM 27581 H HB3 . SER A 1 150 ? -26.109 16.690 -12.647 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 12 ATOM 27582 H HG . SER A 1 150 ? -28.129 16.026 -13.423 1.00 0.00 ? ? ? ? ? 150 SER A HG 12 ATOM 27583 N N . SER A 1 151 ? -28.670 16.100 -10.712 1.00 0.00 ? ? ? ? ? 151 SER A N 12 ATOM 27584 C CA . SER A 1 151 ? -28.935 14.987 -9.816 1.00 0.00 ? ? ? ? ? 151 SER A CA 12 ATOM 27585 C C . SER A 1 151 ? -30.053 14.111 -10.386 1.00 0.00 ? ? ? ? ? 151 SER A C 12 ATOM 27586 O O . SER A 1 151 ? -29.866 12.913 -10.588 1.00 0.00 ? ? ? ? ? 151 SER A O 12 ATOM 27587 C CB . SER A 1 151 ? -29.309 15.481 -8.418 1.00 0.00 ? ? ? ? ? 151 SER A CB 12 ATOM 27588 O OG . SER A 1 151 ? -28.623 14.763 -7.396 1.00 0.00 ? ? ? ? ? 151 SER A OG 12 ATOM 27589 H H . SER A 1 151 ? -29.352 16.236 -11.430 1.00 0.00 ? ? ? ? ? 151 SER A H 12 ATOM 27590 H HA . SER A 1 151 ? -28.000 14.428 -9.766 1.00 0.00 ? ? ? ? ? 151 SER A HA 12 ATOM 27591 H HB2 . SER A 1 151 ? -29.074 16.543 -8.334 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 12 ATOM 27592 H HB3 . SER A 1 151 ? -30.384 15.380 -8.273 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 12 ATOM 27593 H HG . SER A 1 151 ? -29.229 14.075 -6.996 1.00 0.00 ? ? ? ? ? 151 SER A HG 12 ATOM 27594 N N . GLY A 1 152 ? -31.191 14.745 -10.629 1.00 0.00 ? ? ? ? ? 152 GLY A N 12 ATOM 27595 C CA . GLY A 1 152 ? -32.340 14.039 -11.171 1.00 0.00 ? ? ? ? ? 152 GLY A CA 12 ATOM 27596 C C . GLY A 1 152 ? -31.925 13.119 -12.321 1.00 0.00 ? ? ? ? ? 152 GLY A C 12 ATOM 27597 O O . GLY A 1 152 ? -32.766 12.455 -12.924 1.00 0.00 ? ? ? ? ? 152 GLY A O 12 ATOM 27598 H H . GLY A 1 152 ? -31.335 15.720 -10.462 1.00 0.00 ? ? ? ? ? 152 GLY A H 12 ATOM 27599 H HA2 . GLY A 1 152 ? -32.815 13.453 -10.385 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 12 ATOM 27600 H HA3 . GLY A 1 152 ? -33.079 14.758 -11.525 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 12 ATOM 27601 N N . GLY A 1 1 ? 12.374 14.990 -16.224 1.00 0.00 ? ? ? ? ? 1 GLY A N 13 ATOM 27602 C CA . GLY A 1 1 ? 11.590 16.069 -15.648 1.00 0.00 ? ? ? ? ? 1 GLY A CA 13 ATOM 27603 C C . GLY A 1 1 ? 10.093 15.828 -15.852 1.00 0.00 ? ? ? ? ? 1 GLY A C 13 ATOM 27604 O O . GLY A 1 1 ? 9.637 15.655 -16.981 1.00 0.00 ? ? ? ? ? 1 GLY A O 13 ATOM 27605 H 1H . GLY A 1 1 ? 13.044 14.578 -15.607 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 13 ATOM 27606 H HA2 . GLY A 1 1 ? 11.807 16.151 -14.582 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 13 ATOM 27607 H HA3 . GLY A 1 1 ? 11.875 17.016 -16.105 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 13 ATOM 27608 N N . SER A 1 2 ? 9.370 15.824 -14.742 1.00 0.00 ? ? ? ? ? 2 SER A N 13 ATOM 27609 C CA . SER A 1 2 ? 7.934 15.607 -14.785 1.00 0.00 ? ? ? ? ? 2 SER A CA 13 ATOM 27610 C C . SER A 1 2 ? 7.288 16.121 -13.496 1.00 0.00 ? ? ? ? ? 2 SER A C 13 ATOM 27611 O O . SER A 1 2 ? 7.592 15.634 -12.408 1.00 0.00 ? ? ? ? ? 2 SER A O 13 ATOM 27612 C CB . SER A 1 2 ? 7.606 14.127 -14.989 1.00 0.00 ? ? ? ? ? 2 SER A CB 13 ATOM 27613 O OG . SER A 1 2 ? 7.579 13.772 -16.369 1.00 0.00 ? ? ? ? ? 2 SER A OG 13 ATOM 27614 H H . SER A 1 2 ? 9.748 15.966 -13.827 1.00 0.00 ? ? ? ? ? 2 SER A H 13 ATOM 27615 H HA . SER A 1 2 ? 7.581 16.179 -15.643 1.00 0.00 ? ? ? ? ? 2 SER A HA 13 ATOM 27616 H HB2 . SER A 1 2 ? 8.347 13.517 -14.473 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 13 ATOM 27617 H HB3 . SER A 1 2 ? 6.639 13.904 -14.538 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 13 ATOM 27618 H HG . SER A 1 2 ? 6.652 13.874 -16.730 1.00 0.00 ? ? ? ? ? 2 SER A HG 13 ATOM 27619 N N . SER A 1 3 ? 6.408 17.098 -13.661 1.00 0.00 ? ? ? ? ? 3 SER A N 13 ATOM 27620 C CA . SER A 1 3 ? 5.717 17.682 -12.525 1.00 0.00 ? ? ? ? ? 3 SER A CA 13 ATOM 27621 C C . SER A 1 3 ? 4.787 18.801 -12.997 1.00 0.00 ? ? ? ? ? 3 SER A C 13 ATOM 27622 O O . SER A 1 3 ? 5.153 19.594 -13.864 1.00 0.00 ? ? ? ? ? 3 SER A O 13 ATOM 27623 C CB . SER A 1 3 ? 6.711 18.218 -11.492 1.00 0.00 ? ? ? ? ? 3 SER A CB 13 ATOM 27624 O OG . SER A 1 3 ? 6.459 17.698 -10.190 1.00 0.00 ? ? ? ? ? 3 SER A OG 13 ATOM 27625 H H . SER A 1 3 ? 6.166 17.488 -14.550 1.00 0.00 ? ? ? ? ? 3 SER A H 13 ATOM 27626 H HA . SER A 1 3 ? 5.142 16.867 -12.086 1.00 0.00 ? ? ? ? ? 3 SER A HA 13 ATOM 27627 H HB2 . SER A 1 3 ? 7.725 17.959 -11.797 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 13 ATOM 27628 H HB3 . SER A 1 3 ? 6.654 19.306 -11.465 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 13 ATOM 27629 H HG . SER A 1 3 ? 5.536 17.315 -10.146 1.00 0.00 ? ? ? ? ? 3 SER A HG 13 ATOM 27630 N N . GLY A 1 4 ? 3.601 18.831 -12.406 1.00 0.00 ? ? ? ? ? 4 GLY A N 13 ATOM 27631 C CA . GLY A 1 4 ? 2.616 19.840 -12.756 1.00 0.00 ? ? ? ? ? 4 GLY A CA 13 ATOM 27632 C C . GLY A 1 4 ? 1.224 19.441 -12.262 1.00 0.00 ? ? ? ? ? 4 GLY A C 13 ATOM 27633 O O . GLY A 1 4 ? 0.859 19.729 -11.123 1.00 0.00 ? ? ? ? ? 4 GLY A O 13 ATOM 27634 H H . GLY A 1 4 ? 3.311 18.183 -11.702 1.00 0.00 ? ? ? ? ? 4 GLY A H 13 ATOM 27635 H HA2 . GLY A 1 4 ? 2.900 20.798 -12.319 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 13 ATOM 27636 H HA3 . GLY A 1 4 ? 2.597 19.976 -13.837 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 13 ATOM 27637 N N . SER A 1 5 ? 0.484 18.785 -13.144 1.00 0.00 ? ? ? ? ? 5 SER A N 13 ATOM 27638 C CA . SER A 1 5 ? -0.860 18.344 -12.812 1.00 0.00 ? ? ? ? ? 5 SER A CA 13 ATOM 27639 C C . SER A 1 5 ? -0.898 17.816 -11.376 1.00 0.00 ? ? ? ? ? 5 SER A C 13 ATOM 27640 O O . SER A 1 5 ? 0.127 17.404 -10.836 1.00 0.00 ? ? ? ? ? 5 SER A O 13 ATOM 27641 C CB . SER A 1 5 ? -1.343 17.268 -13.786 1.00 0.00 ? ? ? ? ? 5 SER A CB 13 ATOM 27642 O OG . SER A 1 5 ? -2.695 17.477 -14.185 1.00 0.00 ? ? ? ? ? 5 SER A OG 13 ATOM 27643 H H . SER A 1 5 ? 0.788 18.555 -14.068 1.00 0.00 ? ? ? ? ? 5 SER A H 13 ATOM 27644 H HA . SER A 1 5 ? -1.487 19.230 -12.910 1.00 0.00 ? ? ? ? ? 5 SER A HA 13 ATOM 27645 H HB2 . SER A 1 5 ? -0.702 17.264 -14.668 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 13 ATOM 27646 H HB3 . SER A 1 5 ? -1.250 16.288 -13.320 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 13 ATOM 27647 H HG . SER A 1 5 ? -2.776 18.340 -14.683 1.00 0.00 ? ? ? ? ? 5 SER A HG 13 ATOM 27648 N N . SER A 1 6 ? -2.091 17.844 -10.800 1.00 0.00 ? ? ? ? ? 6 SER A N 13 ATOM 27649 C CA . SER A 1 6 ? -2.275 17.373 -9.438 1.00 0.00 ? ? ? ? ? 6 SER A CA 13 ATOM 27650 C C . SER A 1 6 ? -3.687 16.809 -9.266 1.00 0.00 ? ? ? ? ? 6 SER A C 13 ATOM 27651 O O . SER A 1 6 ? -4.670 17.541 -9.376 1.00 0.00 ? ? ? ? ? 6 SER A O 13 ATOM 27652 C CB . SER A 1 6 ? -2.026 18.495 -8.429 1.00 0.00 ? ? ? ? ? 6 SER A CB 13 ATOM 27653 O OG . SER A 1 6 ? -0.795 18.322 -7.731 1.00 0.00 ? ? ? ? ? 6 SER A OG 13 ATOM 27654 H H . SER A 1 6 ? -2.920 18.181 -11.247 1.00 0.00 ? ? ? ? ? 6 SER A H 13 ATOM 27655 H HA . SER A 1 6 ? -1.531 16.589 -9.301 1.00 0.00 ? ? ? ? ? 6 SER A HA 13 ATOM 27656 H HB2 . SER A 1 6 ? -2.016 19.454 -8.947 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 13 ATOM 27657 H HB3 . SER A 1 6 ? -2.847 18.528 -7.713 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 13 ATOM 27658 H HG . SER A 1 6 ? -0.445 19.209 -7.430 1.00 0.00 ? ? ? ? ? 6 SER A HG 13 ATOM 27659 N N . GLY A 1 7 ? -3.744 15.512 -9.000 1.00 0.00 ? ? ? ? ? 7 GLY A N 13 ATOM 27660 C CA . GLY A 1 7 ? -5.019 14.842 -8.812 1.00 0.00 ? ? ? ? ? 7 GLY A CA 13 ATOM 27661 C C . GLY A 1 7 ? -5.245 13.781 -9.892 1.00 0.00 ? ? ? ? ? 7 GLY A C 13 ATOM 27662 O O . GLY A 1 7 ? -5.453 14.111 -11.058 1.00 0.00 ? ? ? ? ? 7 GLY A O 13 ATOM 27663 H H . GLY A 1 7 ? -2.940 14.924 -8.913 1.00 0.00 ? ? ? ? ? 7 GLY A H 13 ATOM 27664 H HA2 . GLY A 1 7 ? -5.047 14.375 -7.828 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 13 ATOM 27665 H HA3 . GLY A 1 7 ? -5.826 15.573 -8.842 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 13 ATOM 27666 N N . LYS A 1 8 ? -5.195 12.528 -9.464 1.00 0.00 ? ? ? ? ? 8 LYS A N 13 ATOM 27667 C CA . LYS A 1 8 ? -5.392 11.416 -10.379 1.00 0.00 ? ? ? ? ? 8 LYS A CA 13 ATOM 27668 C C . LYS A 1 8 ? -6.008 10.239 -9.621 1.00 0.00 ? ? ? ? ? 8 LYS A C 13 ATOM 27669 O O . LYS A 1 8 ? -6.358 10.367 -8.448 1.00 0.00 ? ? ? ? ? 8 LYS A O 13 ATOM 27670 C CB . LYS A 1 8 ? -4.082 11.071 -11.092 1.00 0.00 ? ? ? ? ? 8 LYS A CB 13 ATOM 27671 C CG . LYS A 1 8 ? -4.250 11.140 -12.611 1.00 0.00 ? ? ? ? ? 8 LYS A CG 13 ATOM 27672 C CD . LYS A 1 8 ? -3.698 12.455 -13.164 1.00 0.00 ? ? ? ? ? 8 LYS A CD 13 ATOM 27673 C CE . LYS A 1 8 ? -2.903 12.218 -14.450 1.00 0.00 ? ? ? ? ? 8 LYS A CE 13 ATOM 27674 N NZ . LYS A 1 8 ? -1.473 11.995 -14.141 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 13 ATOM 27675 H H . LYS A 1 8 ? -5.025 12.268 -8.514 1.00 0.00 ? ? ? ? ? 8 LYS A H 13 ATOM 27676 H HA . LYS A 1 8 ? -6.097 11.743 -11.143 1.00 0.00 ? ? ? ? ? 8 LYS A HA 13 ATOM 27677 H HB2 . LYS A 1 8 ? -3.299 11.761 -10.777 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 13 ATOM 27678 H HB3 . LYS A 1 8 ? -3.760 10.070 -10.803 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 13 ATOM 27679 H HG2 . LYS A 1 8 ? -3.733 10.300 -13.076 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 13 ATOM 27680 H HG3 . LYS A 1 8 ? -5.305 11.047 -12.869 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 13 ATOM 27681 H HD2 . LYS A 1 8 ? -4.519 13.144 -13.362 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 13 ATOM 27682 H HD3 . LYS A 1 8 ? -3.058 12.928 -12.418 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 13 ATOM 27683 H HE2 . LYS A 1 8 ? -3.305 11.355 -14.980 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 13 ATOM 27684 H HE3 . LYS A 1 8 ? -3.008 13.077 -15.113 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 13 ATOM 27685 H HZ1 . LYS A 1 8 ? -0.932 12.088 -14.977 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 13 ATOM 27686 H HZ2 . LYS A 1 8 ? -1.167 12.671 -13.470 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 13 ATOM 27687 H HZ3 . LYS A 1 8 ? -1.352 11.076 -13.766 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 13 ATOM 27688 N N . LYS A 1 9 ? -6.122 9.120 -10.320 1.00 0.00 ? ? ? ? ? 9 LYS A N 13 ATOM 27689 C CA . LYS A 1 9 ? -6.690 7.922 -9.727 1.00 0.00 ? ? ? ? ? 9 LYS A CA 13 ATOM 27690 C C . LYS A 1 9 ? -5.582 6.889 -9.514 1.00 0.00 ? ? ? ? ? 9 LYS A C 13 ATOM 27691 O O . LYS A 1 9 ? -4.542 6.945 -10.168 1.00 0.00 ? ? ? ? ? 9 LYS A O 13 ATOM 27692 C CB . LYS A 1 9 ? -7.857 7.406 -10.573 1.00 0.00 ? ? ? ? ? 9 LYS A CB 13 ATOM 27693 C CG . LYS A 1 9 ? -7.358 6.824 -11.898 1.00 0.00 ? ? ? ? ? 9 LYS A CG 13 ATOM 27694 C CD . LYS A 1 9 ? -8.075 7.471 -13.085 1.00 0.00 ? ? ? ? ? 9 LYS A CD 13 ATOM 27695 C CE . LYS A 1 9 ? -7.200 7.433 -14.340 1.00 0.00 ? ? ? ? ? 9 LYS A CE 13 ATOM 27696 N NZ . LYS A 1 9 ? -6.628 8.771 -14.613 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 13 ATOM 27697 H H . LYS A 1 9 ? -5.835 9.025 -11.274 1.00 0.00 ? ? ? ? ? 9 LYS A H 13 ATOM 27698 H HA . LYS A 1 9 ? -7.096 8.199 -8.755 1.00 0.00 ? ? ? ? ? 9 LYS A HA 13 ATOM 27699 H HB2 . LYS A 1 9 ? -8.404 6.643 -10.020 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 13 ATOM 27700 H HB3 . LYS A 1 9 ? -8.556 8.220 -10.769 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 13 ATOM 27701 H HG2 . LYS A 1 9 ? -6.284 6.982 -11.987 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 13 ATOM 27702 H HG3 . LYS A 1 9 ? -7.525 5.747 -11.911 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 13 ATOM 27703 H HD2 . LYS A 1 9 ? -9.013 6.951 -13.275 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 13 ATOM 27704 H HD3 . LYS A 1 9 ? -8.326 8.504 -12.844 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 13 ATOM 27705 H HE2 . LYS A 1 9 ? -6.398 6.707 -14.209 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 13 ATOM 27706 H HE3 . LYS A 1 9 ? -7.793 7.103 -15.193 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 13 ATOM 27707 H HZ1 . LYS A 1 9 ? -7.165 9.467 -14.137 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 13 ATOM 27708 H HZ2 . LYS A 1 9 ? -5.682 8.801 -14.290 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 13 ATOM 27709 H HZ3 . LYS A 1 9 ? -6.650 8.948 -15.597 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 13 ATOM 27710 N N . PRO A 1 10 ? -5.849 5.945 -8.572 1.00 0.00 ? ? ? ? ? 10 PRO A N 13 ATOM 27711 C CA . PRO A 1 10 ? -4.887 4.901 -8.265 1.00 0.00 ? ? ? ? ? 10 PRO A CA 13 ATOM 27712 C C . PRO A 1 10 ? -4.857 3.841 -9.367 1.00 0.00 ? ? ? ? ? 10 PRO A C 13 ATOM 27713 O O . PRO A 1 10 ? -5.783 3.041 -9.490 1.00 0.00 ? ? ? ? ? 10 PRO A O 13 ATOM 27714 C CB . PRO A 1 10 ? -5.325 4.346 -6.919 1.00 0.00 ? ? ? ? ? 10 PRO A CB 13 ATOM 27715 C CG . PRO A 1 10 ? -6.773 4.775 -6.743 1.00 0.00 ? ? ? ? ? 10 PRO A CG 13 ATOM 27716 C CD . PRO A 1 10 ? -7.070 5.847 -7.778 1.00 0.00 ? ? ? ? ? 10 PRO A CD 13 ATOM 27717 H HA . PRO A 1 10 ? -3.963 5.281 -8.225 1.00 0.00 ? ? ? ? ? 10 PRO A HA 13 ATOM 27718 H HB2 . PRO A 1 10 ? -5.234 3.260 -6.896 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 13 ATOM 27719 H HB3 . PRO A 1 10 ? -4.701 4.735 -6.114 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 13 ATOM 27720 H HG2 . PRO A 1 10 ? -7.441 3.924 -6.872 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 13 ATOM 27721 H HG3 . PRO A 1 10 ? -6.937 5.159 -5.736 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 13 ATOM 27722 H HD2 . PRO A 1 10 ? -7.925 5.574 -8.397 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 13 ATOM 27723 H HD3 . PRO A 1 10 ? -7.312 6.799 -7.304 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 13 ATOM 27724 N N . LEU A 1 11 ? -3.782 3.869 -10.142 1.00 0.00 ? ? ? ? ? 11 LEU A N 13 ATOM 27725 C CA . LEU A 1 11 ? -3.619 2.920 -11.230 1.00 0.00 ? ? ? ? ? 11 LEU A CA 13 ATOM 27726 C C . LEU A 1 11 ? -2.235 2.273 -11.134 1.00 0.00 ? ? ? ? ? 11 LEU A C 13 ATOM 27727 O O . LEU A 1 11 ? -1.371 2.753 -10.402 1.00 0.00 ? ? ? ? ? 11 LEU A O 13 ATOM 27728 C CB . LEU A 1 11 ? -3.889 3.597 -12.576 1.00 0.00 ? ? ? ? ? 11 LEU A CB 13 ATOM 27729 C CG . LEU A 1 11 ? -4.964 2.947 -13.449 1.00 0.00 ? ? ? ? ? 11 LEU A CG 13 ATOM 27730 C CD1 . LEU A 1 11 ? -4.518 1.565 -13.930 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 13 ATOM 27731 C CD2 . LEU A 1 11 ? -6.307 2.894 -12.717 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 13 ATOM 27732 H H . LEU A 1 11 ? -3.033 4.523 -10.035 1.00 0.00 ? ? ? ? ? 11 LEU A H 13 ATOM 27733 H HA . LEU A 1 11 ? -4.373 2.144 -11.103 1.00 0.00 ? ? ? ? ? 11 LEU A HA 13 ATOM 27734 H HB2 . LEU A 1 11 ? -4.177 4.631 -12.388 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 13 ATOM 27735 H HB3 . LEU A 1 11 ? -2.957 3.623 -13.140 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 13 ATOM 27736 H HG . LEU A 1 11 ? -5.105 3.567 -14.335 1.00 0.00 ? ? ? ? ? 11 LEU A HG 13 ATOM 27737 H HD11 . LEU A 1 11 ? -3.448 1.580 -14.135 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 13 ATOM 27738 H HD12 . LEU A 1 11 ? -4.730 0.826 -13.157 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 13 ATOM 27739 H HD13 . LEU A 1 11 ? -5.059 1.305 -14.840 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 13 ATOM 27740 H HD21 . LEU A 1 11 ? -6.756 1.910 -12.853 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 13 ATOM 27741 H HD22 . LEU A 1 11 ? -6.149 3.078 -11.655 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 13 ATOM 27742 H HD23 . LEU A 1 11 ? -6.972 3.656 -13.123 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 13 ATOM 27743 N N . SER A 1 12 ? -2.069 1.194 -11.884 1.00 0.00 ? ? ? ? ? 12 SER A N 13 ATOM 27744 C CA . SER A 1 12 ? -0.805 0.477 -11.893 1.00 0.00 ? ? ? ? ? 12 SER A CA 13 ATOM 27745 C C . SER A 1 12 ? -0.563 -0.173 -10.529 1.00 0.00 ? ? ? ? ? 12 SER A C 13 ATOM 27746 O O . SER A 1 12 ? -0.860 0.421 -9.493 1.00 0.00 ? ? ? ? ? 12 SER A O 13 ATOM 27747 C CB . SER A 1 12 ? 0.355 1.408 -12.251 1.00 0.00 ? ? ? ? ? 12 SER A CB 13 ATOM 27748 O OG . SER A 1 12 ? 0.158 2.046 -13.510 1.00 0.00 ? ? ? ? ? 12 SER A OG 13 ATOM 27749 H H . SER A 1 12 ? -2.777 0.810 -12.477 1.00 0.00 ? ? ? ? ? 12 SER A H 13 ATOM 27750 H HA . SER A 1 12 ? -0.911 -0.285 -12.666 1.00 0.00 ? ? ? ? ? 12 SER A HA 13 ATOM 27751 H HB2 . SER A 1 12 ? 0.465 2.165 -11.474 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 13 ATOM 27752 H HB3 . SER A 1 12 ? 1.283 0.837 -12.275 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 13 ATOM 27753 H HG . SER A 1 12 ? -0.557 1.572 -14.025 1.00 0.00 ? ? ? ? ? 12 SER A HG 13 ATOM 27754 N N . VAL A 1 13 ? -0.026 -1.383 -10.572 1.00 0.00 ? ? ? ? ? 13 VAL A N 13 ATOM 27755 C CA . VAL A 1 13 ? 0.259 -2.120 -9.353 1.00 0.00 ? ? ? ? ? 13 VAL A CA 13 ATOM 27756 C C . VAL A 1 13 ? 1.670 -2.705 -9.434 1.00 0.00 ? ? ? ? ? 13 VAL A C 13 ATOM 27757 O O . VAL A 1 13 ? 2.128 -3.084 -10.510 1.00 0.00 ? ? ? ? ? 13 VAL A O 13 ATOM 27758 C CB . VAL A 1 13 ? -0.816 -3.183 -9.119 1.00 0.00 ? ? ? ? ? 13 VAL A CB 13 ATOM 27759 C CG1 . VAL A 1 13 ? -2.132 -2.790 -9.794 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 13 ATOM 27760 C CG2 . VAL A 1 13 ? -0.343 -4.556 -9.600 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 13 ATOM 27761 H H . VAL A 1 13 ? 0.212 -1.859 -11.419 1.00 0.00 ? ? ? ? ? 13 VAL A H 13 ATOM 27762 H HA . VAL A 1 13 ? 0.219 -1.412 -8.524 1.00 0.00 ? ? ? ? ? 13 VAL A HA 13 ATOM 27763 H HB . VAL A 1 13 ? -0.996 -3.248 -8.046 1.00 0.00 ? ? ? ? ? 13 VAL A HB 13 ATOM 27764 H HG11 . VAL A 1 13 ? -2.955 -3.332 -9.329 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 13 ATOM 27765 H HG12 . VAL A 1 13 ? -2.292 -1.717 -9.680 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 13 ATOM 27766 H HG13 . VAL A 1 13 ? -2.085 -3.039 -10.854 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 13 ATOM 27767 H HG21 . VAL A 1 13 ? 0.255 -5.028 -8.820 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 13 ATOM 27768 H HG22 . VAL A 1 13 ? -1.208 -5.181 -9.822 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 13 ATOM 27769 H HG23 . VAL A 1 13 ? 0.261 -4.438 -10.499 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 13 ATOM 27770 N N . PHE A 1 14 ? 2.321 -2.758 -8.281 1.00 0.00 ? ? ? ? ? 14 PHE A N 13 ATOM 27771 C CA . PHE A 1 14 ? 3.671 -3.291 -8.208 1.00 0.00 ? ? ? ? ? 14 PHE A CA 13 ATOM 27772 C C . PHE A 1 14 ? 3.669 -4.814 -8.352 1.00 0.00 ? ? ? ? ? 14 PHE A C 13 ATOM 27773 O O . PHE A 1 14 ? 3.425 -5.533 -7.384 1.00 0.00 ? ? ? ? ? 14 PHE A O 13 ATOM 27774 C CB . PHE A 1 14 ? 4.223 -2.922 -6.829 1.00 0.00 ? ? ? ? ? 14 PHE A CB 13 ATOM 27775 C CG . PHE A 1 14 ? 5.616 -3.489 -6.545 1.00 0.00 ? ? ? ? ? 14 PHE A CG 13 ATOM 27776 C CD1 . PHE A 1 14 ? 6.697 -3.005 -7.214 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 13 ATOM 27777 C CD2 . PHE A 1 14 ? 5.773 -4.476 -5.622 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 13 ATOM 27778 C CE1 . PHE A 1 14 ? 7.989 -3.531 -6.950 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 13 ATOM 27779 C CE2 . PHE A 1 14 ? 7.065 -5.002 -5.358 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 13 ATOM 27780 C CZ . PHE A 1 14 ? 8.146 -4.519 -6.028 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 13 ATOM 27781 H H . PHE A 1 14 ? 1.942 -2.447 -7.409 1.00 0.00 ? ? ? ? ? 14 PHE A H 13 ATOM 27782 H HA . PHE A 1 14 ? 4.237 -2.850 -9.029 1.00 0.00 ? ? ? ? ? 14 PHE A HA 13 ATOM 27783 H HB2 . PHE A 1 14 ? 4.260 -1.836 -6.742 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 13 ATOM 27784 H HB3 . PHE A 1 14 ? 3.533 -3.280 -6.065 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 13 ATOM 27785 H HD1 . PHE A 1 14 ? 6.571 -2.214 -7.953 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 13 ATOM 27786 H HD2 . PHE A 1 14 ? 4.907 -4.863 -5.086 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 13 ATOM 27787 H HE1 . PHE A 1 14 ? 8.855 -3.144 -7.487 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 13 ATOM 27788 H HE2 . PHE A 1 14 ? 7.191 -5.793 -4.619 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 13 ATOM 27789 H HZ . PHE A 1 14 ? 9.138 -4.922 -5.825 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 13 ATOM 27790 N N . LYS A 1 15 ? 3.943 -5.261 -9.569 1.00 0.00 ? ? ? ? ? 15 LYS A N 13 ATOM 27791 C CA . LYS A 1 15 ? 3.976 -6.686 -9.853 1.00 0.00 ? ? ? ? ? 15 LYS A CA 13 ATOM 27792 C C . LYS A 1 15 ? 5.166 -7.319 -9.128 1.00 0.00 ? ? ? ? ? 15 LYS A C 13 ATOM 27793 O O . LYS A 1 15 ? 6.077 -7.845 -9.765 1.00 0.00 ? ? ? ? ? 15 LYS A O 13 ATOM 27794 C CB . LYS A 1 15 ? 3.974 -6.931 -11.363 1.00 0.00 ? ? ? ? ? 15 LYS A CB 13 ATOM 27795 C CG . LYS A 1 15 ? 2.993 -5.994 -12.070 1.00 0.00 ? ? ? ? ? 15 LYS A CG 13 ATOM 27796 C CD . LYS A 1 15 ? 1.863 -6.783 -12.734 1.00 0.00 ? ? ? ? ? 15 LYS A CD 13 ATOM 27797 C CE . LYS A 1 15 ? 0.499 -6.342 -12.200 1.00 0.00 ? ? ? ? ? 15 LYS A CE 13 ATOM 27798 N NZ . LYS A 1 15 ? -0.563 -7.259 -12.671 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 13 ATOM 27799 H H . LYS A 1 15 ? 4.141 -4.670 -10.351 1.00 0.00 ? ? ? ? ? 15 LYS A H 13 ATOM 27800 H HA . LYS A 1 15 ? 3.059 -7.119 -9.455 1.00 0.00 ? ? ? ? ? 15 LYS A HA 13 ATOM 27801 H HB2 . LYS A 1 15 ? 4.978 -6.781 -11.761 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 13 ATOM 27802 H HB3 . LYS A 1 15 ? 3.704 -7.967 -11.566 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 13 ATOM 27803 H HG2 . LYS A 1 15 ? 2.576 -5.290 -11.351 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 13 ATOM 27804 H HG3 . LYS A 1 15 ? 3.522 -5.407 -12.821 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 13 ATOM 27805 H HD2 . LYS A 1 15 ? 1.900 -6.638 -13.814 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 13 ATOM 27806 H HD3 . LYS A 1 15 ? 2.002 -7.848 -12.551 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 13 ATOM 27807 H HE2 . LYS A 1 15 ? 0.517 -6.325 -11.111 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 13 ATOM 27808 H HE3 . LYS A 1 15 ? 0.284 -5.326 -12.531 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 13 ATOM 27809 H HZ1 . LYS A 1 15 ? -0.440 -8.156 -12.247 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 13 ATOM 27810 H HZ2 . LYS A 1 15 ? -1.458 -6.890 -12.419 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 13 ATOM 27811 H HZ3 . LYS A 1 15 ? -0.508 -7.349 -13.666 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 13 ATOM 27812 N N . GLY A 1 16 ? 5.118 -7.247 -7.806 1.00 0.00 ? ? ? ? ? 16 GLY A N 13 ATOM 27813 C CA . GLY A 1 16 ? 6.181 -7.807 -6.988 1.00 0.00 ? ? ? ? ? 16 GLY A CA 13 ATOM 27814 C C . GLY A 1 16 ? 6.599 -9.186 -7.500 1.00 0.00 ? ? ? ? ? 16 GLY A C 13 ATOM 27815 O O . GLY A 1 16 ? 5.867 -9.818 -8.261 1.00 0.00 ? ? ? ? ? 16 GLY A O 13 ATOM 27816 H H . GLY A 1 16 ? 4.373 -6.818 -7.295 1.00 0.00 ? ? ? ? ? 16 GLY A H 13 ATOM 27817 H HA2 . GLY A 1 16 ? 7.040 -7.137 -6.994 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 13 ATOM 27818 H HA3 . GLY A 1 16 ? 5.845 -7.885 -5.954 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 13 ATOM 27819 N N . PRO A 1 17 ? 7.805 -9.625 -7.051 1.00 0.00 ? ? ? ? ? 17 PRO A N 13 ATOM 27820 C CA . PRO A 1 17 ? 8.330 -10.918 -7.456 1.00 0.00 ? ? ? ? ? 17 PRO A CA 13 ATOM 27821 C C . PRO A 1 17 ? 7.607 -12.054 -6.730 1.00 0.00 ? ? ? ? ? 17 PRO A C 13 ATOM 27822 O O . PRO A 1 17 ? 7.656 -13.204 -7.165 1.00 0.00 ? ? ? ? ? 17 PRO A O 13 ATOM 27823 C CB . PRO A 1 17 ? 9.815 -10.858 -7.137 1.00 0.00 ? ? ? ? ? 17 PRO A CB 13 ATOM 27824 C CG . PRO A 1 17 ? 9.982 -9.720 -6.144 1.00 0.00 ? ? ? ? ? 17 PRO A CG 13 ATOM 27825 C CD . PRO A 1 17 ? 8.699 -8.904 -6.149 1.00 0.00 ? ? ? ? ? 17 PRO A CD 13 ATOM 27826 H HA . PRO A 1 17 ? 8.166 -11.069 -8.431 1.00 0.00 ? ? ? ? ? 17 PRO A HA 13 ATOM 27827 H HB2 . PRO A 1 17 ? 10.161 -11.801 -6.713 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 13 ATOM 27828 H HB3 . PRO A 1 17 ? 10.401 -10.679 -8.038 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 13 ATOM 27829 H HG2 . PRO A 1 17 ? 10.182 -10.110 -5.146 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 13 ATOM 27830 H HG3 . PRO A 1 17 ? 10.832 -9.096 -6.418 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 13 ATOM 27831 H HD2 . PRO A 1 17 ? 8.274 -8.827 -5.148 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 13 ATOM 27832 H HD3 . PRO A 1 17 ? 8.878 -7.887 -6.498 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 13 ATOM 27833 N N . LEU A 1 18 ? 6.954 -11.693 -5.636 1.00 0.00 ? ? ? ? ? 18 LEU A N 13 ATOM 27834 C CA . LEU A 1 18 ? 6.222 -12.668 -4.845 1.00 0.00 ? ? ? ? ? 18 LEU A CA 13 ATOM 27835 C C . LEU A 1 18 ? 4.791 -12.173 -4.629 1.00 0.00 ? ? ? ? ? 18 LEU A C 13 ATOM 27836 O O . LEU A 1 18 ? 3.837 -12.801 -5.085 1.00 0.00 ? ? ? ? ? 18 LEU A O 13 ATOM 27837 C CB . LEU A 1 18 ? 6.970 -12.974 -3.545 1.00 0.00 ? ? ? ? ? 18 LEU A CB 13 ATOM 27838 C CG . LEU A 1 18 ? 8.489 -12.795 -3.587 1.00 0.00 ? ? ? ? ? 18 LEU A CG 13 ATOM 27839 C CD1 . LEU A 1 18 ? 9.046 -12.510 -2.191 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 13 ATOM 27840 C CD2 . LEU A 1 18 ? 9.165 -14.002 -4.239 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 13 ATOM 27841 H H . LEU A 1 18 ? 6.919 -10.756 -5.289 1.00 0.00 ? ? ? ? ? 18 LEU A H 13 ATOM 27842 H HA . LEU A 1 18 ? 6.184 -13.593 -5.420 1.00 0.00 ? ? ? ? ? 18 LEU A HA 13 ATOM 27843 H HB2 . LEU A 1 18 ? 6.570 -12.333 -2.760 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 13 ATOM 27844 H HB3 . LEU A 1 18 ? 6.753 -14.003 -3.258 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 13 ATOM 27845 H HG . LEU A 1 18 ? 8.713 -11.926 -4.207 1.00 0.00 ? ? ? ? ? 18 LEU A HG 13 ATOM 27846 H HD11 . LEU A 1 18 ? 10.012 -12.013 -2.280 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 13 ATOM 27847 H HD12 . LEU A 1 18 ? 8.355 -11.864 -1.649 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 13 ATOM 27848 H HD13 . LEU A 1 18 ? 9.168 -13.448 -1.650 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 13 ATOM 27849 H HD21 . LEU A 1 18 ? 9.004 -14.886 -3.622 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 13 ATOM 27850 H HD22 . LEU A 1 18 ? 8.740 -14.167 -5.229 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 13 ATOM 27851 H HD23 . LEU A 1 18 ? 10.235 -13.813 -4.331 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 13 ATOM 27852 N N . LEU A 1 19 ? 4.686 -11.050 -3.933 1.00 0.00 ? ? ? ? ? 19 LEU A N 13 ATOM 27853 C CA . LEU A 1 19 ? 3.387 -10.463 -3.650 1.00 0.00 ? ? ? ? ? 19 LEU A CA 13 ATOM 27854 C C . LEU A 1 19 ? 3.269 -9.123 -4.378 1.00 0.00 ? ? ? ? ? 19 LEU A C 13 ATOM 27855 O O . LEU A 1 19 ? 4.144 -8.267 -4.255 1.00 0.00 ? ? ? ? ? 19 LEU A O 13 ATOM 27856 C CB . LEU A 1 19 ? 3.160 -10.366 -2.141 1.00 0.00 ? ? ? ? ? 19 LEU A CB 13 ATOM 27857 C CG . LEU A 1 19 ? 1.953 -9.536 -1.696 1.00 0.00 ? ? ? ? ? 19 LEU A CG 13 ATOM 27858 C CD1 . LEU A 1 19 ? 2.319 -8.055 -1.579 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 13 ATOM 27859 C CD2 . LEU A 1 19 ? 0.761 -9.760 -2.628 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 13 ATOM 27860 H H . LEU A 1 19 ? 5.467 -10.545 -3.565 1.00 0.00 ? ? ? ? ? 19 LEU A H 13 ATOM 27861 H HA . LEU A 1 19 ? 2.630 -11.140 -4.047 1.00 0.00 ? ? ? ? ? 19 LEU A HA 13 ATOM 27862 H HB2 . LEU A 1 19 ? 3.047 -11.375 -1.744 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 13 ATOM 27863 H HB3 . LEU A 1 19 ? 4.054 -9.942 -1.685 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 13 ATOM 27864 H HG . LEU A 1 19 ? 1.654 -9.874 -0.704 1.00 0.00 ? ? ? ? ? 19 LEU A HG 13 ATOM 27865 H HD11 . LEU A 1 19 ? 3.109 -7.819 -2.292 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 13 ATOM 27866 H HD12 . LEU A 1 19 ? 1.441 -7.446 -1.794 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 13 ATOM 27867 H HD13 . LEU A 1 19 ? 2.668 -7.846 -0.568 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 13 ATOM 27868 H HD21 . LEU A 1 19 ? 0.884 -10.706 -3.155 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 13 ATOM 27869 H HD22 . LEU A 1 19 ? -0.158 -9.788 -2.043 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 13 ATOM 27870 H HD23 . LEU A 1 19 ? 0.707 -8.946 -3.351 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 13 ATOM 27871 N N . HIS A 1 20 ? 2.180 -8.982 -5.119 1.00 0.00 ? ? ? ? ? 20 HIS A N 13 ATOM 27872 C CA . HIS A 1 20 ? 1.937 -7.759 -5.867 1.00 0.00 ? ? ? ? ? 20 HIS A CA 13 ATOM 27873 C C . HIS A 1 20 ? 1.253 -6.732 -4.962 1.00 0.00 ? ? ? ? ? 20 HIS A C 13 ATOM 27874 O O . HIS A 1 20 ? 0.266 -7.045 -4.297 1.00 0.00 ? ? ? ? ? 20 HIS A O 13 ATOM 27875 C CB . HIS A 1 20 ? 1.141 -8.051 -7.140 1.00 0.00 ? ? ? ? ? 20 HIS A CB 13 ATOM 27876 C CG . HIS A 1 20 ? 1.938 -8.748 -8.216 1.00 0.00 ? ? ? ? ? 20 HIS A CG 13 ATOM 27877 N ND1 . HIS A 1 20 ? 1.475 -8.902 -9.512 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 13 ATOM 27878 C CD2 . HIS A 1 20 ? 3.171 -9.331 -8.177 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 13 ATOM 27879 C CE1 . HIS A 1 20 ? 2.396 -9.549 -10.211 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 13 ATOM 27880 N NE2 . HIS A 1 20 ? 3.445 -9.815 -9.381 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 13 ATOM 27881 H H . HIS A 1 20 ? 1.473 -9.682 -5.214 1.00 0.00 ? ? ? ? ? 20 HIS A H 13 ATOM 27882 H HA . HIS A 1 20 ? 2.912 -7.376 -6.165 1.00 0.00 ? ? ? ? ? 20 HIS A HA 13 ATOM 27883 H HB2 . HIS A 1 20 ? 0.278 -8.666 -6.885 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 13 ATOM 27884 H HB3 . HIS A 1 20 ? 0.756 -7.112 -7.539 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 13 ATOM 27885 H HD1 . HIS A 1 20 ? 0.596 -8.578 -9.861 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 13 ATOM 27886 H HD2 . HIS A 1 20 ? 3.820 -9.389 -7.303 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 13 ATOM 27887 H HE1 . HIS A 1 20 ? 2.326 -9.822 -11.264 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 13 ATOM 27888 N N . ILE A 1 21 ? 1.804 -5.528 -4.966 1.00 0.00 ? ? ? ? ? 21 ILE A N 13 ATOM 27889 C CA . ILE A 1 21 ? 1.259 -4.453 -4.155 1.00 0.00 ? ? ? ? ? 21 ILE A CA 13 ATOM 27890 C C . ILE A 1 21 ? 0.452 -3.505 -5.045 1.00 0.00 ? ? ? ? ? 21 ILE A C 13 ATOM 27891 O O . ILE A 1 21 ? 0.780 -3.317 -6.215 1.00 0.00 ? ? ? ? ? 21 ILE A O 13 ATOM 27892 C CB . ILE A 1 21 ? 2.373 -3.758 -3.368 1.00 0.00 ? ? ? ? ? 21 ILE A CB 13 ATOM 27893 C CG1 . ILE A 1 21 ? 3.260 -4.780 -2.654 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 13 ATOM 27894 C CG2 . ILE A 1 21 ? 1.797 -2.723 -2.399 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 13 ATOM 27895 C CD1 . ILE A 1 21 ? 3.942 -4.157 -1.435 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 13 ATOM 27896 H H . ILE A 1 21 ? 2.606 -5.281 -5.510 1.00 0.00 ? ? ? ? ? 21 ILE A H 13 ATOM 27897 H HA . ILE A 1 21 ? 0.583 -4.903 -3.427 1.00 0.00 ? ? ? ? ? 21 ILE A HA 13 ATOM 27898 H HB . ILE A 1 21 ? 3.005 -3.220 -4.074 1.00 0.00 ? ? ? ? ? 21 ILE A HB 13 ATOM 27899 H HG12 . ILE A 1 21 ? 2.658 -5.634 -2.343 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 13 ATOM 27900 H HG13 . ILE A 1 21 ? 4.014 -5.157 -3.345 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 13 ATOM 27901 H HG21 . ILE A 1 21 ? 1.763 -3.146 -1.395 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 13 ATOM 27902 H HG22 . ILE A 1 21 ? 2.428 -1.835 -2.399 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 13 ATOM 27903 H HG23 . ILE A 1 21 ? 0.789 -2.453 -2.714 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 13 ATOM 27904 H HD11 . ILE A 1 21 ? 3.308 -4.288 -0.558 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 13 ATOM 27905 H HD12 . ILE A 1 21 ? 4.902 -4.646 -1.266 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 13 ATOM 27906 H HD13 . ILE A 1 21 ? 4.102 -3.094 -1.612 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 13 ATOM 27907 N N . SER A 1 22 ? -0.588 -2.934 -4.456 1.00 0.00 ? ? ? ? ? 22 SER A N 13 ATOM 27908 C CA . SER A 1 22 ? -1.445 -2.011 -5.181 1.00 0.00 ? ? ? ? ? 22 SER A CA 13 ATOM 27909 C C . SER A 1 22 ? -1.970 -0.931 -4.234 1.00 0.00 ? ? ? ? ? 22 SER A C 13 ATOM 27910 O O . SER A 1 22 ? -2.519 -1.240 -3.177 1.00 0.00 ? ? ? ? ? 22 SER A O 13 ATOM 27911 C CB . SER A 1 22 ? -2.610 -2.747 -5.846 1.00 0.00 ? ? ? ? ? 22 SER A CB 13 ATOM 27912 O OG . SER A 1 22 ? -3.020 -2.115 -7.055 1.00 0.00 ? ? ? ? ? 22 SER A OG 13 ATOM 27913 H H . SER A 1 22 ? -0.848 -3.092 -3.504 1.00 0.00 ? ? ? ? ? 22 SER A H 13 ATOM 27914 H HA . SER A 1 22 ? -0.809 -1.570 -5.949 1.00 0.00 ? ? ? ? ? 22 SER A HA 13 ATOM 27915 H HB2 . SER A 1 22 ? -2.316 -3.776 -6.055 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 13 ATOM 27916 H HB3 . SER A 1 22 ? -3.452 -2.790 -5.155 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 13 ATOM 27917 H HG . SER A 1 22 ? -2.225 -1.743 -7.533 1.00 0.00 ? ? ? ? ? 22 SER A HG 13 ATOM 27918 N N . PRO A 1 23 ? -1.780 0.348 -4.657 1.00 0.00 ? ? ? ? ? 23 PRO A N 13 ATOM 27919 C CA . PRO A 1 23 ? -1.122 0.627 -5.922 1.00 0.00 ? ? ? ? ? 23 PRO A CA 13 ATOM 27920 C C . PRO A 1 23 ? 0.388 0.400 -5.816 1.00 0.00 ? ? ? ? ? 23 PRO A C 13 ATOM 27921 O O . PRO A 1 23 ? 0.887 -0.003 -4.767 1.00 0.00 ? ? ? ? ? 23 PRO A O 13 ATOM 27922 C CB . PRO A 1 23 ? -1.485 2.067 -6.246 1.00 0.00 ? ? ? ? ? 23 PRO A CB 13 ATOM 27923 C CG . PRO A 1 23 ? -1.943 2.685 -4.935 1.00 0.00 ? ? ? ? ? 23 PRO A CG 13 ATOM 27924 C CD . PRO A 1 23 ? -2.185 1.557 -3.946 1.00 0.00 ? ? ? ? ? 23 PRO A CD 13 ATOM 27925 H HA . PRO A 1 23 ? -1.444 -0.004 -6.628 1.00 0.00 ? ? ? ? ? 23 PRO A HA 13 ATOM 27926 H HB2 . PRO A 1 23 ? -0.628 2.604 -6.652 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 13 ATOM 27927 H HB3 . PRO A 1 23 ? -2.274 2.111 -6.996 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 13 ATOM 27928 H HG2 . PRO A 1 23 ? -1.188 3.373 -4.553 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 13 ATOM 27929 H HG3 . PRO A 1 23 ? -2.855 3.264 -5.084 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 13 ATOM 27930 H HD2 . PRO A 1 23 ? -1.601 1.695 -3.036 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 13 ATOM 27931 H HD3 . PRO A 1 23 ? -3.232 1.509 -3.648 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 13 ATOM 27932 N N . ALA A 1 24 ? 1.073 0.669 -6.918 1.00 0.00 ? ? ? ? ? 24 ALA A N 13 ATOM 27933 C CA . ALA A 1 24 ? 2.515 0.499 -6.962 1.00 0.00 ? ? ? ? ? 24 ALA A CA 13 ATOM 27934 C C . ALA A 1 24 ? 3.170 1.475 -5.982 1.00 0.00 ? ? ? ? ? 24 ALA A C 13 ATOM 27935 O O . ALA A 1 24 ? 3.615 1.075 -4.907 1.00 0.00 ? ? ? ? ? 24 ALA A O 13 ATOM 27936 C CB . ALA A 1 24 ? 3.009 0.696 -8.397 1.00 0.00 ? ? ? ? ? 24 ALA A CB 13 ATOM 27937 H H . ALA A 1 24 ? 0.660 0.996 -7.768 1.00 0.00 ? ? ? ? ? 24 ALA A H 13 ATOM 27938 H HA . ALA A 1 24 ? 2.740 -0.521 -6.651 1.00 0.00 ? ? ? ? ? 24 ALA A HA 13 ATOM 27939 H HB1 . ALA A 1 24 ? 3.660 1.569 -8.441 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 13 ATOM 27940 H HB2 . ALA A 1 24 ? 3.563 -0.187 -8.715 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 13 ATOM 27941 H HB3 . ALA A 1 24 ? 2.155 0.847 -9.057 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 13 ATOM 27942 N N . GLU A 1 25 ? 3.206 2.736 -6.387 1.00 0.00 ? ? ? ? ? 25 GLU A N 13 ATOM 27943 C CA . GLU A 1 25 ? 3.798 3.771 -5.557 1.00 0.00 ? ? ? ? ? 25 GLU A CA 13 ATOM 27944 C C . GLU A 1 25 ? 3.057 5.096 -5.751 1.00 0.00 ? ? ? ? ? 25 GLU A C 13 ATOM 27945 O O . GLU A 1 25 ? 3.647 6.084 -6.184 1.00 0.00 ? ? ? ? ? 25 GLU A O 13 ATOM 27946 C CB . GLU A 1 25 ? 5.290 3.929 -5.858 1.00 0.00 ? ? ? ? ? 25 GLU A CB 13 ATOM 27947 C CG . GLU A 1 25 ? 5.546 3.948 -7.367 1.00 0.00 ? ? ? ? ? 25 GLU A CG 13 ATOM 27948 C CD . GLU A 1 25 ? 6.976 3.510 -7.686 1.00 0.00 ? ? ? ? ? 25 GLU A CD 13 ATOM 27949 O OE1 . GLU A 1 25 ? 7.857 4.396 -7.678 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 13 ATOM 27950 O OE2 . GLU A 1 25 ? 7.157 2.297 -7.930 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 13 ATOM 27951 H H . GLU A 1 25 ? 2.841 3.053 -7.262 1.00 0.00 ? ? ? ? ? 25 GLU A H 13 ATOM 27952 H HA . GLU A 1 25 ? 3.676 3.426 -4.531 1.00 0.00 ? ? ? ? ? 25 GLU A HA 13 ATOM 27953 H HB2 . GLU A 1 25 ? 5.659 4.852 -5.411 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 13 ATOM 27954 H HB3 . GLU A 1 25 ? 5.845 3.109 -5.402 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 13 ATOM 27955 H HG2 . GLU A 1 25 ? 4.839 3.288 -7.867 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 13 ATOM 27956 H HG3 . GLU A 1 25 ? 5.374 4.952 -7.755 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 13 ATOM 27957 N N . GLU A 1 26 ? 1.774 5.073 -5.421 1.00 0.00 ? ? ? ? ? 26 GLU A N 13 ATOM 27958 C CA . GLU A 1 26 ? 0.946 6.259 -5.554 1.00 0.00 ? ? ? ? ? 26 GLU A CA 13 ATOM 27959 C C . GLU A 1 26 ? -0.227 6.201 -4.573 1.00 0.00 ? ? ? ? ? 26 GLU A C 13 ATOM 27960 O O . GLU A 1 26 ? -1.205 5.493 -4.810 1.00 0.00 ? ? ? ? ? 26 GLU A O 13 ATOM 27961 C CB . GLU A 1 26 ? 0.449 6.423 -6.992 1.00 0.00 ? ? ? ? ? 26 GLU A CB 13 ATOM 27962 C CG . GLU A 1 26 ? 1.495 5.927 -7.993 1.00 0.00 ? ? ? ? ? 26 GLU A CG 13 ATOM 27963 C CD . GLU A 1 26 ? 0.952 5.977 -9.423 1.00 0.00 ? ? ? ? ? 26 GLU A CD 13 ATOM 27964 O OE1 . GLU A 1 26 ? -0.129 5.388 -9.641 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 13 ATOM 27965 O OE2 . GLU A 1 26 ? 1.630 6.604 -10.265 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 13 ATOM 27966 H H . GLU A 1 26 ? 1.301 4.265 -5.070 1.00 0.00 ? ? ? ? ? 26 GLU A H 13 ATOM 27967 H HA . GLU A 1 26 ? 1.597 7.097 -5.303 1.00 0.00 ? ? ? ? ? 26 GLU A HA 13 ATOM 27968 H HB2 . GLU A 1 26 ? -0.479 5.869 -7.126 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 13 ATOM 27969 H HB3 . GLU A 1 26 ? 0.225 7.472 -7.186 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 13 ATOM 27970 H HG2 . GLU A 1 26 ? 2.394 6.539 -7.919 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 13 ATOM 27971 H HG3 . GLU A 1 26 ? 1.783 4.905 -7.746 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 13 ATOM 27972 N N . LEU A 1 27 ? -0.090 6.953 -3.491 1.00 0.00 ? ? ? ? ? 27 LEU A N 13 ATOM 27973 C CA . LEU A 1 27 ? -1.125 6.996 -2.473 1.00 0.00 ? ? ? ? ? 27 LEU A CA 13 ATOM 27974 C C . LEU A 1 27 ? -1.902 8.308 -2.597 1.00 0.00 ? ? ? ? ? 27 LEU A C 13 ATOM 27975 O O . LEU A 1 27 ? -1.371 9.378 -2.304 1.00 0.00 ? ? ? ? ? 27 LEU A O 13 ATOM 27976 C CB . LEU A 1 27 ? -0.522 6.767 -1.086 1.00 0.00 ? ? ? ? ? 27 LEU A CB 13 ATOM 27977 C CG . LEU A 1 27 ? -0.717 5.370 -0.492 1.00 0.00 ? ? ? ? ? 27 LEU A CG 13 ATOM 27978 C CD1 . LEU A 1 27 ? -2.008 4.731 -1.007 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 13 ATOM 27979 C CD2 . LEU A 1 27 ? 0.504 4.487 -0.756 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 13 ATOM 27980 H H . LEU A 1 27 ? 0.709 7.526 -3.306 1.00 0.00 ? ? ? ? ? 27 LEU A H 13 ATOM 27981 H HA . LEU A 1 27 ? -1.809 6.170 -2.668 1.00 0.00 ? ? ? ? ? 27 LEU A HA 13 ATOM 27982 H HB2 . LEU A 1 27 ? 0.547 6.972 -1.137 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 13 ATOM 27983 H HB3 . LEU A 1 27 ? -0.954 7.495 -0.399 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 13 ATOM 27984 H HG . LEU A 1 27 ? -0.816 5.469 0.589 1.00 0.00 ? ? ? ? ? 27 LEU A HG 13 ATOM 27985 H HD11 . LEU A 1 27 ? -2.331 3.954 -0.313 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 13 ATOM 27986 H HD12 . LEU A 1 27 ? -2.785 5.492 -1.085 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 13 ATOM 27987 H HD13 . LEU A 1 27 ? -1.830 4.291 -1.988 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 13 ATOM 27988 H HD21 . LEU A 1 27 ? 0.193 3.444 -0.814 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 13 ATOM 27989 H HD22 . LEU A 1 27 ? 0.969 4.781 -1.697 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 13 ATOM 27990 H HD23 . LEU A 1 27 ? 1.221 4.607 0.056 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 13 ATOM 27991 N N . TYR A 1 28 ? -3.148 8.183 -3.030 1.00 0.00 ? ? ? ? ? 28 TYR A N 13 ATOM 27992 C CA . TYR A 1 28 ? -4.004 9.345 -3.196 1.00 0.00 ? ? ? ? ? 28 TYR A CA 13 ATOM 27993 C C . TYR A 1 28 ? -4.898 9.547 -1.971 1.00 0.00 ? ? ? ? ? 28 TYR A C 13 ATOM 27994 O O . TYR A 1 28 ? -5.980 8.968 -1.886 1.00 0.00 ? ? ? ? ? 28 TYR A O 13 ATOM 27995 C CB . TYR A 1 28 ? -4.884 9.051 -4.412 1.00 0.00 ? ? ? ? ? 28 TYR A CB 13 ATOM 27996 C CG . TYR A 1 28 ? -4.099 8.686 -5.674 1.00 0.00 ? ? ? ? ? 28 TYR A CG 13 ATOM 27997 C CD1 . TYR A 1 28 ? -3.887 9.635 -6.654 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 13 ATOM 27998 C CD2 . TYR A 1 28 ? -3.603 7.408 -5.833 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 13 ATOM 27999 C CE1 . TYR A 1 28 ? -3.149 9.291 -7.842 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 13 ATOM 28000 C CE2 . TYR A 1 28 ? -2.865 7.064 -7.020 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 13 ATOM 28001 C CZ . TYR A 1 28 ? -2.674 8.023 -7.966 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 13 ATOM 28002 O OH . TYR A 1 28 ? -1.977 7.698 -9.088 1.00 0.00 ? ? ? ? ? 28 TYR A OH 13 ATOM 28003 H H . TYR A 1 28 ? -3.573 7.308 -3.265 1.00 0.00 ? ? ? ? ? 28 TYR A H 13 ATOM 28004 H HA . TYR A 1 28 ? -3.364 10.219 -3.317 1.00 0.00 ? ? ? ? ? 28 TYR A HA 13 ATOM 28005 H HB2 . TYR A 1 28 ? -5.561 8.233 -4.169 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 13 ATOM 28006 H HB3 . TYR A 1 28 ? -5.501 9.925 -4.621 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 13 ATOM 28007 H HD1 . TYR A 1 28 ? -4.279 10.644 -6.529 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 13 ATOM 28008 H HD2 . TYR A 1 28 ? -3.771 6.659 -5.059 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 13 ATOM 28009 H HE1 . TYR A 1 28 ? -2.975 10.031 -8.623 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 13 ATOM 28010 H HE2 . TYR A 1 28 ? -2.468 6.059 -7.158 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 13 ATOM 28011 H HH . TYR A 1 28 ? -2.411 8.107 -9.891 1.00 0.00 ? ? ? ? ? 28 TYR A HH 13 ATOM 28012 N N . PHE A 1 29 ? -4.413 10.370 -1.053 1.00 0.00 ? ? ? ? ? 29 PHE A N 13 ATOM 28013 C CA . PHE A 1 29 ? -5.155 10.656 0.163 1.00 0.00 ? ? ? ? ? 29 PHE A CA 13 ATOM 28014 C C . PHE A 1 29 ? -6.144 11.803 -0.054 1.00 0.00 ? ? ? ? ? 29 PHE A C 13 ATOM 28015 O O . PHE A 1 29 ? -5.782 12.972 0.074 1.00 0.00 ? ? ? ? ? 29 PHE A O 13 ATOM 28016 C CB . PHE A 1 29 ? -4.133 11.073 1.223 1.00 0.00 ? ? ? ? ? 29 PHE A CB 13 ATOM 28017 C CG . PHE A 1 29 ? -3.231 9.933 1.700 1.00 0.00 ? ? ? ? ? 29 PHE A CG 13 ATOM 28018 C CD1 . PHE A 1 29 ? -1.995 9.771 1.156 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 13 ATOM 28019 C CD2 . PHE A 1 29 ? -3.665 9.081 2.668 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 13 ATOM 28020 C CE1 . PHE A 1 29 ? -1.158 8.713 1.599 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 13 ATOM 28021 C CE2 . PHE A 1 29 ? -2.828 8.023 3.110 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 13 ATOM 28022 C CZ . PHE A 1 29 ? -1.592 7.861 2.566 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 13 ATOM 28023 H H . PHE A 1 29 ? -3.532 10.837 -1.130 1.00 0.00 ? ? ? ? ? 29 PHE A H 13 ATOM 28024 H HA . PHE A 1 29 ? -5.703 9.751 0.427 1.00 0.00 ? ? ? ? ? 29 PHE A HA 13 ATOM 28025 H HB2 . PHE A 1 29 ? -3.511 11.870 0.819 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 13 ATOM 28026 H HB3 . PHE A 1 29 ? -4.663 11.486 2.081 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 13 ATOM 28027 H HD1 . PHE A 1 29 ? -1.647 10.453 0.380 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 13 ATOM 28028 H HD2 . PHE A 1 29 ? -4.656 9.211 3.103 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 13 ATOM 28029 H HE1 . PHE A 1 29 ? -0.167 8.583 1.163 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 13 ATOM 28030 H HE2 . PHE A 1 29 ? -3.176 7.341 3.886 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 13 ATOM 28031 H HZ . PHE A 1 29 ? -0.949 7.049 2.906 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 13 ATOM 28032 N N . GLY A 1 30 ? -7.372 11.429 -0.380 1.00 0.00 ? ? ? ? ? 30 GLY A N 13 ATOM 28033 C CA . GLY A 1 30 ? -8.416 12.412 -0.616 1.00 0.00 ? ? ? ? ? 30 GLY A CA 13 ATOM 28034 C C . GLY A 1 30 ? -9.058 12.211 -1.990 1.00 0.00 ? ? ? ? ? 30 GLY A C 13 ATOM 28035 O O . GLY A 1 30 ? -8.422 12.443 -3.017 1.00 0.00 ? ? ? ? ? 30 GLY A O 13 ATOM 28036 H H . GLY A 1 30 ? -7.659 10.476 -0.482 1.00 0.00 ? ? ? ? ? 30 GLY A H 13 ATOM 28037 H HA2 . GLY A 1 30 ? -9.177 12.334 0.160 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 13 ATOM 28038 H HA3 . GLY A 1 30 ? -7.996 13.416 -0.551 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 13 ATOM 28039 N N . SER A 1 31 ? -10.311 11.780 -1.965 1.00 0.00 ? ? ? ? ? 31 SER A N 13 ATOM 28040 C CA . SER A 1 31 ? -11.046 11.545 -3.196 1.00 0.00 ? ? ? ? ? 31 SER A CA 13 ATOM 28041 C C . SER A 1 31 ? -12.169 12.574 -3.340 1.00 0.00 ? ? ? ? ? 31 SER A C 13 ATOM 28042 O O . SER A 1 31 ? -12.576 13.196 -2.359 1.00 0.00 ? ? ? ? ? 31 SER A O 13 ATOM 28043 C CB . SER A 1 31 ? -11.618 10.126 -3.233 1.00 0.00 ? ? ? ? ? 31 SER A CB 13 ATOM 28044 O OG . SER A 1 31 ? -10.715 9.202 -3.833 1.00 0.00 ? ? ? ? ? 31 SER A OG 13 ATOM 28045 H H . SER A 1 31 ? -10.821 11.594 -1.126 1.00 0.00 ? ? ? ? ? 31 SER A H 13 ATOM 28046 H HA . SER A 1 31 ? -10.315 11.662 -3.996 1.00 0.00 ? ? ? ? ? 31 SER A HA 13 ATOM 28047 H HB2 . SER A 1 31 ? -11.848 9.802 -2.218 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 13 ATOM 28048 H HB3 . SER A 1 31 ? -12.557 10.128 -3.787 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 13 ATOM 28049 H HG . SER A 1 31 ? -10.251 8.669 -3.125 1.00 0.00 ? ? ? ? ? 31 SER A HG 13 ATOM 28050 N N . ILE A 1 32 ? -12.639 12.722 -4.570 1.00 0.00 ? ? ? ? ? 32 ILE A N 13 ATOM 28051 C CA . ILE A 1 32 ? -13.707 13.665 -4.855 1.00 0.00 ? ? ? ? ? 32 ILE A CA 13 ATOM 28052 C C . ILE A 1 32 ? -14.931 13.314 -4.007 1.00 0.00 ? ? ? ? ? 32 ILE A C 13 ATOM 28053 O O . ILE A 1 32 ? -15.537 12.260 -4.191 1.00 0.00 ? ? ? ? ? 32 ILE A O 13 ATOM 28054 C CB . ILE A 1 32 ? -13.993 13.713 -6.357 1.00 0.00 ? ? ? ? ? 32 ILE A CB 13 ATOM 28055 C CG1 . ILE A 1 32 ? -14.200 12.306 -6.921 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 13 ATOM 28056 C CG2 . ILE A 1 32 ? -12.892 14.472 -7.101 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 13 ATOM 28057 C CD1 . ILE A 1 32 ? -15.612 12.144 -7.488 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 13 ATOM 28058 H H . ILE A 1 32 ? -12.303 12.212 -5.362 1.00 0.00 ? ? ? ? ? 32 ILE A H 13 ATOM 28059 H HA . ILE A 1 32 ? -13.355 14.655 -4.562 1.00 0.00 ? ? ? ? ? 32 ILE A HA 13 ATOM 28060 H HB . ILE A 1 32 ? -14.922 14.261 -6.510 1.00 0.00 ? ? ? ? ? 32 ILE A HB 13 ATOM 28061 H HG12 . ILE A 1 32 ? -13.466 12.112 -7.703 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 13 ATOM 28062 H HG13 . ILE A 1 32 ? -14.032 11.568 -6.137 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 13 ATOM 28063 H HG21 . ILE A 1 32 ? -12.792 14.071 -8.109 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 13 ATOM 28064 H HG22 . ILE A 1 32 ? -13.153 15.529 -7.155 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 13 ATOM 28065 H HG23 . ILE A 1 32 ? -11.948 14.358 -6.569 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 13 ATOM 28066 H HD11 . ILE A 1 32 ? -15.575 11.523 -8.383 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 13 ATOM 28067 H HD12 . ILE A 1 32 ? -16.250 11.670 -6.742 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 13 ATOM 28068 H HD13 . ILE A 1 32 ? -16.015 13.125 -7.742 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 13 ATOM 28069 N N . GLU A 1 33 ? -15.258 14.218 -3.095 1.00 0.00 ? ? ? ? ? 33 GLU A N 13 ATOM 28070 C CA . GLU A 1 33 ? -16.398 14.018 -2.217 1.00 0.00 ? ? ? ? ? 33 GLU A CA 13 ATOM 28071 C C . GLU A 1 33 ? -16.494 12.549 -1.799 1.00 0.00 ? ? ? ? ? 33 GLU A C 13 ATOM 28072 O O . GLU A 1 33 ? -17.507 11.895 -2.044 1.00 0.00 ? ? ? ? ? 33 GLU A O 13 ATOM 28073 C CB . GLU A 1 33 ? -17.693 14.483 -2.887 1.00 0.00 ? ? ? ? ? 33 GLU A CB 13 ATOM 28074 C CG . GLU A 1 33 ? -17.712 14.102 -4.368 1.00 0.00 ? ? ? ? ? 33 GLU A CG 13 ATOM 28075 C CD . GLU A 1 33 ? -18.980 14.619 -5.051 1.00 0.00 ? ? ? ? ? 33 GLU A CD 13 ATOM 28076 O OE1 . GLU A 1 33 ? -19.145 15.858 -5.079 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 13 ATOM 28077 O OE2 . GLU A 1 33 ? -19.756 13.764 -5.530 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 13 ATOM 28078 H H . GLU A 1 33 ? -14.759 15.073 -2.951 1.00 0.00 ? ? ? ? ? 33 GLU A H 13 ATOM 28079 H HA . GLU A 1 33 ? -16.205 14.639 -1.343 1.00 0.00 ? ? ? ? ? 33 GLU A HA 13 ATOM 28080 H HB2 . GLU A 1 33 ? -18.549 14.035 -2.381 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 13 ATOM 28081 H HB3 . GLU A 1 33 ? -17.792 15.564 -2.784 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 13 ATOM 28082 H HG2 . GLU A 1 33 ? -16.834 14.514 -4.865 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 13 ATOM 28083 H HG3 . GLU A 1 33 ? -17.656 13.018 -4.470 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 13 ATOM 28084 N N . SER A 1 34 ? -15.427 12.073 -1.175 1.00 0.00 ? ? ? ? ? 34 SER A N 13 ATOM 28085 C CA . SER A 1 34 ? -15.378 10.694 -0.720 1.00 0.00 ? ? ? ? ? 34 SER A CA 13 ATOM 28086 C C . SER A 1 34 ? -15.431 10.645 0.808 1.00 0.00 ? ? ? ? ? 34 SER A C 13 ATOM 28087 O O . SER A 1 34 ? -15.827 9.634 1.386 1.00 0.00 ? ? ? ? ? 34 SER A O 13 ATOM 28088 C CB . SER A 1 34 ? -14.119 9.990 -1.231 1.00 0.00 ? ? ? ? ? 34 SER A CB 13 ATOM 28089 O OG . SER A 1 34 ? -14.019 8.655 -0.743 1.00 0.00 ? ? ? ? ? 34 SER A OG 13 ATOM 28090 H H . SER A 1 34 ? -14.607 12.612 -0.980 1.00 0.00 ? ? ? ? ? 34 SER A H 13 ATOM 28091 H HA . SER A 1 34 ? -16.259 10.218 -1.150 1.00 0.00 ? ? ? ? ? 34 SER A HA 13 ATOM 28092 H HB2 . SER A 1 34 ? -14.127 9.978 -2.321 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 13 ATOM 28093 H HB3 . SER A 1 34 ? -13.239 10.555 -0.925 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 13 ATOM 28094 H HG . SER A 1 34 ? -14.087 8.008 -1.501 1.00 0.00 ? ? ? ? ? 34 SER A HG 13 ATOM 28095 N N . GLY A 1 35 ? -15.027 11.749 1.418 1.00 0.00 ? ? ? ? ? 35 GLY A N 13 ATOM 28096 C CA . GLY A 1 35 ? -15.024 11.844 2.868 1.00 0.00 ? ? ? ? ? 35 GLY A CA 13 ATOM 28097 C C . GLY A 1 35 ? -13.649 11.490 3.438 1.00 0.00 ? ? ? ? ? 35 GLY A C 13 ATOM 28098 O O . GLY A 1 35 ? -12.659 12.158 3.141 1.00 0.00 ? ? ? ? ? 35 GLY A O 13 ATOM 28099 H H . GLY A 1 35 ? -14.707 12.567 0.940 1.00 0.00 ? ? ? ? ? 35 GLY A H 13 ATOM 28100 H HA2 . GLY A 1 35 ? -15.297 12.855 3.170 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 13 ATOM 28101 H HA3 . GLY A 1 35 ? -15.777 11.174 3.282 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 13 ATOM 28102 N N . GLU A 1 36 ? -13.631 10.440 4.245 1.00 0.00 ? ? ? ? ? 36 GLU A N 13 ATOM 28103 C CA . GLU A 1 36 ? -12.394 9.989 4.859 1.00 0.00 ? ? ? ? ? 36 GLU A CA 13 ATOM 28104 C C . GLU A 1 36 ? -11.293 9.862 3.804 1.00 0.00 ? ? ? ? ? 36 GLU A C 13 ATOM 28105 O O . GLU A 1 36 ? -11.360 8.995 2.934 1.00 0.00 ? ? ? ? ? 36 GLU A O 13 ATOM 28106 C CB . GLU A 1 36 ? -12.599 8.665 5.599 1.00 0.00 ? ? ? ? ? 36 GLU A CB 13 ATOM 28107 C CG . GLU A 1 36 ? -13.412 8.872 6.879 1.00 0.00 ? ? ? ? ? 36 GLU A CG 13 ATOM 28108 C CD . GLU A 1 36 ? -14.911 8.738 6.605 1.00 0.00 ? ? ? ? ? 36 GLU A CD 13 ATOM 28109 O OE1 . GLU A 1 36 ? -15.502 9.751 6.173 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 13 ATOM 28110 O OE2 . GLU A 1 36 ? -15.432 7.625 6.833 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 13 ATOM 28111 H H . GLU A 1 36 ? -14.441 9.902 4.481 1.00 0.00 ? ? ? ? ? 36 GLU A H 13 ATOM 28112 H HA . GLU A 1 36 ? -12.129 10.763 5.579 1.00 0.00 ? ? ? ? ? 36 GLU A HA 13 ATOM 28113 H HB2 . GLU A 1 36 ? -13.113 7.957 4.948 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 13 ATOM 28114 H HB3 . GLU A 1 36 ? -11.632 8.227 5.844 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 13 ATOM 28115 H HG2 . GLU A 1 36 ? -13.108 8.142 7.628 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 13 ATOM 28116 H HG3 . GLU A 1 36 ? -13.201 9.859 7.291 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 13 ATOM 28117 N N . LYS A 1 37 ? -10.306 10.739 3.916 1.00 0.00 ? ? ? ? ? 37 LYS A N 13 ATOM 28118 C CA . LYS A 1 37 ? -9.193 10.736 2.983 1.00 0.00 ? ? ? ? ? 37 LYS A CA 13 ATOM 28119 C C . LYS A 1 37 ? -8.209 9.630 3.372 1.00 0.00 ? ? ? ? ? 37 LYS A C 13 ATOM 28120 O O . LYS A 1 37 ? -7.058 9.908 3.704 1.00 0.00 ? ? ? ? ? 37 LYS A O 13 ATOM 28121 C CB . LYS A 1 37 ? -8.557 12.125 2.903 1.00 0.00 ? ? ? ? ? 37 LYS A CB 13 ATOM 28122 C CG . LYS A 1 37 ? -9.626 13.219 2.902 1.00 0.00 ? ? ? ? ? 37 LYS A CG 13 ATOM 28123 C CD . LYS A 1 37 ? -9.013 14.585 2.588 1.00 0.00 ? ? ? ? ? 37 LYS A CD 13 ATOM 28124 C CE . LYS A 1 37 ? -9.974 15.440 1.760 1.00 0.00 ? ? ? ? ? 37 LYS A CE 13 ATOM 28125 N NZ . LYS A 1 37 ? -10.012 16.826 2.277 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 13 ATOM 28126 H H . LYS A 1 37 ? -10.260 11.440 4.627 1.00 0.00 ? ? ? ? ? 37 LYS A H 13 ATOM 28127 H HA . LYS A 1 37 ? -9.595 10.509 1.995 1.00 0.00 ? ? ? ? ? 37 LYS A HA 13 ATOM 28128 H HB2 . LYS A 1 37 ? -7.884 12.270 3.749 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 13 ATOM 28129 H HB3 . LYS A 1 37 ? -7.952 12.201 1.999 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 13 ATOM 28130 H HG2 . LYS A 1 37 ? -10.393 12.982 2.163 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 13 ATOM 28131 H HG3 . LYS A 1 37 ? -10.119 13.252 3.873 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 13 ATOM 28132 H HD2 . LYS A 1 37 ? -8.771 15.101 3.518 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 13 ATOM 28133 H HD3 . LYS A 1 37 ? -8.078 14.452 2.045 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 13 ATOM 28134 H HE2 . LYS A 1 37 ? -9.659 15.443 0.716 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 13 ATOM 28135 H HE3 . LYS A 1 37 ? -10.974 15.007 1.790 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 13 ATOM 28136 H HZ1 . LYS A 1 37 ? -10.380 17.434 1.573 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 13 ATOM 28137 H HZ2 . LYS A 1 37 ? -10.594 16.863 3.088 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 13 ATOM 28138 H HZ3 . LYS A 1 37 ? -9.086 17.118 2.517 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 13 ATOM 28139 N N . LYS A 1 38 ? -8.699 8.401 3.318 1.00 0.00 ? ? ? ? ? 38 LYS A N 13 ATOM 28140 C CA . LYS A 1 38 ? -7.878 7.252 3.661 1.00 0.00 ? ? ? ? ? 38 LYS A CA 13 ATOM 28141 C C . LYS A 1 38 ? -7.714 6.361 2.428 1.00 0.00 ? ? ? ? ? 38 LYS A C 13 ATOM 28142 O O . LYS A 1 38 ? -8.662 6.166 1.668 1.00 0.00 ? ? ? ? ? 38 LYS A O 13 ATOM 28143 C CB . LYS A 1 38 ? -8.457 6.522 4.874 1.00 0.00 ? ? ? ? ? 38 LYS A CB 13 ATOM 28144 C CG . LYS A 1 38 ? -9.827 5.921 4.550 1.00 0.00 ? ? ? ? ? 38 LYS A CG 13 ATOM 28145 C CD . LYS A 1 38 ? -9.697 4.456 4.128 1.00 0.00 ? ? ? ? ? 38 LYS A CD 13 ATOM 28146 C CE . LYS A 1 38 ? -10.677 3.573 4.903 1.00 0.00 ? ? ? ? ? 38 LYS A CE 13 ATOM 28147 N NZ . LYS A 1 38 ? -12.058 3.776 4.411 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 13 ATOM 28148 H H . LYS A 1 38 ? -9.637 8.183 3.047 1.00 0.00 ? ? ? ? ? 38 LYS A H 13 ATOM 28149 H HA . LYS A 1 38 ? -6.896 7.627 3.949 1.00 0.00 ? ? ? ? ? 38 LYS A HA 13 ATOM 28150 H HB2 . LYS A 1 38 ? -7.775 5.732 5.188 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 13 ATOM 28151 H HB3 . LYS A 1 38 ? -8.549 7.215 5.710 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 13 ATOM 28152 H HG2 . LYS A 1 38 ? -10.476 5.996 5.422 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 13 ATOM 28153 H HG3 . LYS A 1 38 ? -10.299 6.493 3.751 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 13 ATOM 28154 H HD2 . LYS A 1 38 ? -9.886 4.363 3.058 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 13 ATOM 28155 H HD3 . LYS A 1 38 ? -8.677 4.113 4.302 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 13 ATOM 28156 H HE2 . LYS A 1 38 ? -10.396 2.526 4.795 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 13 ATOM 28157 H HE3 . LYS A 1 38 ? -10.625 3.809 5.966 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 13 ATOM 28158 H HZ1 . LYS A 1 38 ? -12.155 3.358 3.508 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 13 ATOM 28159 H HZ2 . LYS A 1 38 ? -12.704 3.352 5.046 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 13 ATOM 28160 H HZ3 . LYS A 1 38 ? -12.248 4.756 4.347 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 13 ATOM 28161 N N . THR A 1 39 ? -6.504 5.846 2.266 1.00 0.00 ? ? ? ? ? 39 THR A N 13 ATOM 28162 C CA . THR A 1 39 ? -6.204 4.980 1.138 1.00 0.00 ? ? ? ? ? 39 THR A CA 13 ATOM 28163 C C . THR A 1 39 ? -6.213 3.514 1.574 1.00 0.00 ? ? ? ? ? 39 THR A C 13 ATOM 28164 O O . THR A 1 39 ? -6.046 3.212 2.754 1.00 0.00 ? ? ? ? ? 39 THR A O 13 ATOM 28165 C CB . THR A 1 39 ? -4.869 5.429 0.541 1.00 0.00 ? ? ? ? ? 39 THR A CB 13 ATOM 28166 O OG1 . THR A 1 39 ? -4.671 4.552 -0.565 1.00 0.00 ? ? ? ? ? 39 THR A OG1 13 ATOM 28167 C CG2 . THR A 1 39 ? -3.685 5.134 1.465 1.00 0.00 ? ? ? ? ? 39 THR A CG2 13 ATOM 28168 H H . THR A 1 39 ? -5.739 6.010 2.888 1.00 0.00 ? ? ? ? ? 39 THR A H 13 ATOM 28169 H HA . THR A 1 39 ? -6.993 5.098 0.395 1.00 0.00 ? ? ? ? ? 39 THR A HA 13 ATOM 28170 H HB . THR A 1 39 ? -4.898 6.484 0.270 1.00 0.00 ? ? ? ? ? 39 THR A HB 13 ATOM 28171 H HG1 . THR A 1 39 ? -4.545 3.615 -0.241 1.00 0.00 ? ? ? ? ? 39 THR A HG1 13 ATOM 28172 H HG21 . THR A 1 39 ? -3.911 5.492 2.470 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 13 ATOM 28173 H HG22 . THR A 1 39 ? -3.506 4.059 1.494 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 13 ATOM 28174 H HG23 . THR A 1 39 ? -2.796 5.641 1.090 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 13 ATOM 28175 N N . LEU A 1 40 ? -6.409 2.641 0.596 1.00 0.00 ? ? ? ? ? 40 LEU A N 13 ATOM 28176 C CA . LEU A 1 40 ? -6.442 1.213 0.864 1.00 0.00 ? ? ? ? ? 40 LEU A CA 13 ATOM 28177 C C . LEU A 1 40 ? -5.549 0.489 -0.146 1.00 0.00 ? ? ? ? ? 40 LEU A C 13 ATOM 28178 O O . LEU A 1 40 ? -5.784 0.560 -1.351 1.00 0.00 ? ? ? ? ? 40 LEU A O 13 ATOM 28179 C CB . LEU A 1 40 ? -7.885 0.705 0.885 1.00 0.00 ? ? ? ? ? 40 LEU A CB 13 ATOM 28180 C CG . LEU A 1 40 ? -8.060 -0.814 0.951 1.00 0.00 ? ? ? ? ? 40 LEU A CG 13 ATOM 28181 C CD1 . LEU A 1 40 ? -7.022 -1.446 1.880 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 13 ATOM 28182 C CD2 . LEU A 1 40 ? -9.489 -1.183 1.354 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 13 ATOM 28183 H H . LEU A 1 40 ? -6.544 2.894 -0.361 1.00 0.00 ? ? ? ? ? 40 LEU A H 13 ATOM 28184 H HA . LEU A 1 40 ? -6.031 1.058 1.862 1.00 0.00 ? ? ? ? ? 40 LEU A HA 13 ATOM 28185 H HB2 . LEU A 1 40 ? -8.393 1.147 1.742 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 13 ATOM 28186 H HB3 . LEU A 1 40 ? -8.391 1.070 -0.009 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 13 ATOM 28187 H HG . LEU A 1 40 ? -7.891 -1.221 -0.046 1.00 0.00 ? ? ? ? ? 40 LEU A HG 13 ATOM 28188 H HD11 . LEU A 1 40 ? -7.395 -1.434 2.904 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 13 ATOM 28189 H HD12 . LEU A 1 40 ? -6.838 -2.475 1.572 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 13 ATOM 28190 H HD13 . LEU A 1 40 ? -6.092 -0.878 1.825 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 13 ATOM 28191 H HD21 . LEU A 1 40 ? -9.703 -0.781 2.344 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 13 ATOM 28192 H HD22 . LEU A 1 40 ? -10.190 -0.764 0.632 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 13 ATOM 28193 H HD23 . LEU A 1 40 ? -9.592 -2.268 1.373 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 13 ATOM 28194 N N . ILE A 1 41 ? -4.544 -0.193 0.383 1.00 0.00 ? ? ? ? ? 41 ILE A N 13 ATOM 28195 C CA . ILE A 1 41 ? -3.615 -0.929 -0.457 1.00 0.00 ? ? ? ? ? 41 ILE A CA 13 ATOM 28196 C C . ILE A 1 41 ? -4.144 -2.349 -0.672 1.00 0.00 ? ? ? ? ? 41 ILE A C 13 ATOM 28197 O O . ILE A 1 41 ? -5.001 -2.816 0.077 1.00 0.00 ? ? ? ? ? 41 ILE A O 13 ATOM 28198 C CB . ILE A 1 41 ? -2.204 -0.882 0.135 1.00 0.00 ? ? ? ? ? 41 ILE A CB 13 ATOM 28199 C CG1 . ILE A 1 41 ? -1.588 0.508 -0.029 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 13 ATOM 28200 C CG2 . ILE A 1 41 ? -1.320 -1.976 -0.468 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 13 ATOM 28201 C CD1 . ILE A 1 41 ? -0.524 0.766 1.041 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 13 ATOM 28202 H H . ILE A 1 41 ? -4.359 -0.246 1.365 1.00 0.00 ? ? ? ? ? 41 ILE A H 13 ATOM 28203 H HA . ILE A 1 41 ? -3.577 -0.425 -1.422 1.00 0.00 ? ? ? ? ? 41 ILE A HA 13 ATOM 28204 H HB . ILE A 1 41 ? -2.276 -1.079 1.204 1.00 0.00 ? ? ? ? ? 41 ILE A HB 13 ATOM 28205 H HG12 . ILE A 1 41 ? -1.141 0.598 -1.019 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 13 ATOM 28206 H HG13 . ILE A 1 41 ? -2.368 1.267 0.039 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 13 ATOM 28207 H HG21 . ILE A 1 41 ? -1.794 -2.947 -0.324 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 13 ATOM 28208 H HG22 . ILE A 1 41 ? -1.189 -1.791 -1.534 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 13 ATOM 28209 H HG23 . ILE A 1 41 ? -0.348 -1.970 0.025 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 13 ATOM 28210 H HD11 . ILE A 1 41 ? 0.421 0.323 0.727 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 13 ATOM 28211 H HD12 . ILE A 1 41 ? -0.396 1.840 1.174 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 13 ATOM 28212 H HD13 . ILE A 1 41 ? -0.841 0.318 1.983 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 13 ATOM 28213 N N . VAL A 1 42 ? -3.611 -2.995 -1.698 1.00 0.00 ? ? ? ? ? 42 VAL A N 13 ATOM 28214 C CA . VAL A 1 42 ? -4.019 -4.352 -2.021 1.00 0.00 ? ? ? ? ? 42 VAL A CA 13 ATOM 28215 C C . VAL A 1 42 ? -2.779 -5.195 -2.324 1.00 0.00 ? ? ? ? ? 42 VAL A C 13 ATOM 28216 O O . VAL A 1 42 ? -1.914 -4.778 -3.093 1.00 0.00 ? ? ? ? ? 42 VAL A O 13 ATOM 28217 C CB . VAL A 1 42 ? -5.027 -4.335 -3.173 1.00 0.00 ? ? ? ? ? 42 VAL A CB 13 ATOM 28218 C CG1 . VAL A 1 42 ? -5.893 -5.597 -3.162 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 13 ATOM 28219 C CG2 . VAL A 1 42 ? -5.893 -3.075 -3.125 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 13 ATOM 28220 H H . VAL A 1 42 ? -2.915 -2.609 -2.302 1.00 0.00 ? ? ? ? ? 42 VAL A H 13 ATOM 28221 H HA . VAL A 1 42 ? -4.517 -4.764 -1.143 1.00 0.00 ? ? ? ? ? 42 VAL A HA 13 ATOM 28222 H HB . VAL A 1 42 ? -4.467 -4.321 -4.108 1.00 0.00 ? ? ? ? ? 42 VAL A HB 13 ATOM 28223 H HG11 . VAL A 1 42 ? -6.647 -5.526 -3.945 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 13 ATOM 28224 H HG12 . VAL A 1 42 ? -5.265 -6.470 -3.340 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 13 ATOM 28225 H HG13 . VAL A 1 42 ? -6.382 -5.693 -2.193 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 13 ATOM 28226 H HG21 . VAL A 1 42 ? -6.197 -2.882 -2.096 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 13 ATOM 28227 H HG22 . VAL A 1 42 ? -5.321 -2.226 -3.500 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 13 ATOM 28228 H HG23 . VAL A 1 42 ? -6.778 -3.219 -3.745 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 13 ATOM 28229 N N . LEU A 1 43 ? -2.731 -6.364 -1.704 1.00 0.00 ? ? ? ? ? 43 LEU A N 13 ATOM 28230 C CA . LEU A 1 43 ? -1.611 -7.269 -1.898 1.00 0.00 ? ? ? ? ? 43 LEU A CA 13 ATOM 28231 C C . LEU A 1 43 ? -2.093 -8.519 -2.638 1.00 0.00 ? ? ? ? ? 43 LEU A C 13 ATOM 28232 O O . LEU A 1 43 ? -2.784 -9.358 -2.061 1.00 0.00 ? ? ? ? ? 43 LEU A O 13 ATOM 28233 C CB . LEU A 1 43 ? -0.928 -7.570 -0.562 1.00 0.00 ? ? ? ? ? 43 LEU A CB 13 ATOM 28234 C CG . LEU A 1 43 ? -0.448 -6.355 0.234 1.00 0.00 ? ? ? ? ? 43 LEU A CG 13 ATOM 28235 C CD1 . LEU A 1 43 ? -0.038 -6.756 1.652 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 13 ATOM 28236 C CD2 . LEU A 1 43 ? 0.676 -5.624 -0.503 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 13 ATOM 28237 H H . LEU A 1 43 ? -3.439 -6.696 -1.080 1.00 0.00 ? ? ? ? ? 43 LEU A H 13 ATOM 28238 H HA . LEU A 1 43 ? -0.882 -6.756 -2.525 1.00 0.00 ? ? ? ? ? 43 LEU A HA 13 ATOM 28239 H HB2 . LEU A 1 43 ? -1.622 -8.136 0.059 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 13 ATOM 28240 H HB3 . LEU A 1 43 ? -0.071 -8.216 -0.753 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 13 ATOM 28241 H HG . LEU A 1 43 ? -1.280 -5.656 0.326 1.00 0.00 ? ? ? ? ? 43 LEU A HG 13 ATOM 28242 H HD11 . LEU A 1 43 ? 0.486 -7.712 1.622 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 13 ATOM 28243 H HD12 . LEU A 1 43 ? 0.620 -5.994 2.070 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 13 ATOM 28244 H HD13 . LEU A 1 43 ? -0.927 -6.849 2.276 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 13 ATOM 28245 H HD21 . LEU A 1 43 ? 0.719 -4.589 -0.165 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 13 ATOM 28246 H HD22 . LEU A 1 43 ? 1.626 -6.115 -0.294 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 13 ATOM 28247 H HD23 . LEU A 1 43 ? 0.483 -5.649 -1.576 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 13 ATOM 28248 N N . THR A 1 44 ? -1.709 -8.604 -3.903 1.00 0.00 ? ? ? ? ? 44 THR A N 13 ATOM 28249 C CA . THR A 1 44 ? -2.092 -9.737 -4.727 1.00 0.00 ? ? ? ? ? 44 THR A CA 13 ATOM 28250 C C . THR A 1 44 ? -1.020 -10.827 -4.669 1.00 0.00 ? ? ? ? ? 44 THR A C 13 ATOM 28251 O O . THR A 1 44 ? 0.082 -10.646 -5.186 1.00 0.00 ? ? ? ? ? 44 THR A O 13 ATOM 28252 C CB . THR A 1 44 ? -2.360 -9.223 -6.143 1.00 0.00 ? ? ? ? ? 44 THR A CB 13 ATOM 28253 O OG1 . THR A 1 44 ? -3.707 -8.761 -6.095 1.00 0.00 ? ? ? ? ? 44 THR A OG1 13 ATOM 28254 C CG2 . THR A 1 44 ? -2.388 -10.348 -7.179 1.00 0.00 ? ? ? ? ? 44 THR A CG2 13 ATOM 28255 H H . THR A 1 44 ? -1.146 -7.917 -4.364 1.00 0.00 ? ? ? ? ? 44 THR A H 13 ATOM 28256 H HA . THR A 1 44 ? -3.006 -10.166 -4.317 1.00 0.00 ? ? ? ? ? 44 THR A HA 13 ATOM 28257 H HB . THR A 1 44 ? -1.638 -8.455 -6.421 1.00 0.00 ? ? ? ? ? 44 THR A HB 13 ATOM 28258 H HG1 . THR A 1 44 ? -3.785 -7.883 -6.568 1.00 0.00 ? ? ? ? ? 44 THR A HG1 13 ATOM 28259 H HG21 . THR A 1 44 ? -3.266 -10.235 -7.815 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 13 ATOM 28260 H HG22 . THR A 1 44 ? -1.488 -10.301 -7.791 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 13 ATOM 28261 H HG23 . THR A 1 44 ? -2.431 -11.311 -6.669 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 13 ATOM 28262 N N . ASN A 1 45 ? -1.379 -11.933 -4.035 1.00 0.00 ? ? ? ? ? 45 ASN A N 13 ATOM 28263 C CA . ASN A 1 45 ? -0.461 -13.052 -3.903 1.00 0.00 ? ? ? ? ? 45 ASN A CA 13 ATOM 28264 C C . ASN A 1 45 ? -0.385 -13.804 -5.234 1.00 0.00 ? ? ? ? ? 45 ASN A C 13 ATOM 28265 O O . ASN A 1 45 ? -1.243 -14.633 -5.531 1.00 0.00 ? ? ? ? ? 45 ASN A O 13 ATOM 28266 C CB . ASN A 1 45 ? -0.940 -14.033 -2.832 1.00 0.00 ? ? ? ? ? 45 ASN A CB 13 ATOM 28267 C CG . ASN A 1 45 ? 0.172 -15.012 -2.448 1.00 0.00 ? ? ? ? ? 45 ASN A CG 13 ATOM 28268 O OD1 . ASN A 1 45 ? 0.907 -15.514 -3.283 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 13 ATOM 28269 N ND2 . ASN A 1 45 ? 0.255 -15.253 -1.143 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 13 ATOM 28270 H H . ASN A 1 45 ? -2.277 -12.072 -3.618 1.00 0.00 ? ? ? ? ? 45 ASN A H 13 ATOM 28271 H HA . ASN A 1 45 ? 0.493 -12.607 -3.621 1.00 0.00 ? ? ? ? ? 45 ASN A HA 13 ATOM 28272 H HB2 . ASN A 1 45 ? -1.265 -13.483 -1.949 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 13 ATOM 28273 H HB3 . ASN A 1 45 ? -1.804 -14.586 -3.200 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 13 ATOM 28274 H HD21 . ASN A 1 45 ? -0.380 -14.807 -0.511 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 13 ATOM 28275 H HD22 . ASN A 1 45 ? 0.951 -15.879 -0.793 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 13 ATOM 28276 N N . VAL A 1 46 ? 0.650 -13.487 -5.998 1.00 0.00 ? ? ? ? ? 46 VAL A N 13 ATOM 28277 C CA . VAL A 1 46 ? 0.849 -14.122 -7.289 1.00 0.00 ? ? ? ? ? 46 VAL A CA 13 ATOM 28278 C C . VAL A 1 46 ? 1.493 -15.495 -7.084 1.00 0.00 ? ? ? ? ? 46 VAL A C 13 ATOM 28279 O O . VAL A 1 46 ? 1.319 -16.395 -7.904 1.00 0.00 ? ? ? ? ? 46 VAL A O 13 ATOM 28280 C CB . VAL A 1 46 ? 1.669 -13.208 -8.202 1.00 0.00 ? ? ? ? ? 46 VAL A CB 13 ATOM 28281 C CG1 . VAL A 1 46 ? 0.948 -11.879 -8.437 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 13 ATOM 28282 C CG2 . VAL A 1 46 ? 3.070 -12.978 -7.631 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 13 ATOM 28283 H H . VAL A 1 46 ? 1.343 -12.811 -5.748 1.00 0.00 ? ? ? ? ? 46 VAL A H 13 ATOM 28284 H HA . VAL A 1 46 ? -0.133 -14.260 -7.743 1.00 0.00 ? ? ? ? ? 46 VAL A HA 13 ATOM 28285 H HB . VAL A 1 46 ? 1.777 -13.706 -9.165 1.00 0.00 ? ? ? ? ? 46 VAL A HB 13 ATOM 28286 H HG11 . VAL A 1 46 ? 0.908 -11.672 -9.506 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 13 ATOM 28287 H HG12 . VAL A 1 46 ? -0.066 -11.941 -8.041 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 13 ATOM 28288 H HG13 . VAL A 1 46 ? 1.487 -11.078 -7.931 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 13 ATOM 28289 H HG21 . VAL A 1 46 ? 3.367 -13.844 -7.040 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 13 ATOM 28290 H HG22 . VAL A 1 46 ? 3.776 -12.837 -8.450 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 13 ATOM 28291 H HG23 . VAL A 1 46 ? 3.064 -12.090 -6.999 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 13 ATOM 28292 N N . THR A 1 47 ? 2.222 -15.612 -5.984 1.00 0.00 ? ? ? ? ? 47 THR A N 13 ATOM 28293 C CA . THR A 1 47 ? 2.893 -16.860 -5.660 1.00 0.00 ? ? ? ? ? 47 THR A CA 13 ATOM 28294 C C . THR A 1 47 ? 1.869 -17.937 -5.298 1.00 0.00 ? ? ? ? ? 47 THR A C 13 ATOM 28295 O O . THR A 1 47 ? 0.714 -17.629 -5.008 1.00 0.00 ? ? ? ? ? 47 THR A O 13 ATOM 28296 C CB . THR A 1 47 ? 3.900 -16.579 -4.543 1.00 0.00 ? ? ? ? ? 47 THR A CB 13 ATOM 28297 O OG1 . THR A 1 47 ? 3.235 -15.638 -3.705 1.00 0.00 ? ? ? ? ? 47 THR A OG1 13 ATOM 28298 C CG2 . THR A 1 47 ? 5.134 -15.826 -5.043 1.00 0.00 ? ? ? ? ? 47 THR A CG2 13 ATOM 28299 H H . THR A 1 47 ? 2.358 -14.875 -5.322 1.00 0.00 ? ? ? ? ? 47 THR A H 13 ATOM 28300 H HA . THR A 1 47 ? 3.421 -17.206 -6.548 1.00 0.00 ? ? ? ? ? 47 THR A HA 13 ATOM 28301 H HB . THR A 1 47 ? 4.185 -17.501 -4.036 1.00 0.00 ? ? ? ? ? 47 THR A HB 13 ATOM 28302 H HG1 . THR A 1 47 ? 2.420 -16.054 -3.303 1.00 0.00 ? ? ? ? ? 47 THR A HG1 13 ATOM 28303 H HG21 . THR A 1 47 ? 5.587 -15.280 -4.215 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 13 ATOM 28304 H HG22 . THR A 1 47 ? 5.855 -16.537 -5.448 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 13 ATOM 28305 H HG23 . THR A 1 47 ? 4.840 -15.123 -5.823 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 13 ATOM 28306 N N . LYS A 1 48 ? 2.329 -19.179 -5.327 1.00 0.00 ? ? ? ? ? 48 LYS A N 13 ATOM 28307 C CA . LYS A 1 48 ? 1.468 -20.304 -5.006 1.00 0.00 ? ? ? ? ? 48 LYS A CA 13 ATOM 28308 C C . LYS A 1 48 ? 1.589 -20.624 -3.514 1.00 0.00 ? ? ? ? ? 48 LYS A C 13 ATOM 28309 O O . LYS A 1 48 ? 1.430 -21.774 -3.108 1.00 0.00 ? ? ? ? ? 48 LYS A O 13 ATOM 28310 C CB . LYS A 1 48 ? 1.778 -21.494 -5.917 1.00 0.00 ? ? ? ? ? 48 LYS A CB 13 ATOM 28311 C CG . LYS A 1 48 ? 0.495 -22.226 -6.319 1.00 0.00 ? ? ? ? ? 48 LYS A CG 13 ATOM 28312 C CD . LYS A 1 48 ? -0.261 -21.452 -7.400 1.00 0.00 ? ? ? ? ? 48 LYS A CD 13 ATOM 28313 C CE . LYS A 1 48 ? -1.490 -22.231 -7.874 1.00 0.00 ? ? ? ? ? 48 LYS A CE 13 ATOM 28314 N NZ . LYS A 1 48 ? -2.289 -21.417 -8.816 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 13 ATOM 28315 H H . LYS A 1 48 ? 3.270 -19.422 -5.564 1.00 0.00 ? ? ? ? ? 48 LYS A H 13 ATOM 28316 H HA . LYS A 1 48 ? 0.442 -20.000 -5.212 1.00 0.00 ? ? ? ? ? 48 LYS A HA 13 ATOM 28317 H HB2 . LYS A 1 48 ? 2.298 -21.148 -6.810 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 13 ATOM 28318 H HB3 . LYS A 1 48 ? 2.449 -22.183 -5.405 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 13 ATOM 28319 H HG2 . LYS A 1 48 ? 0.741 -23.223 -6.684 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 13 ATOM 28320 H HG3 . LYS A 1 48 ? -0.143 -22.355 -5.445 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 13 ATOM 28321 H HD2 . LYS A 1 48 ? -0.570 -20.482 -7.009 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 13 ATOM 28322 H HD3 . LYS A 1 48 ? 0.400 -21.259 -8.245 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 13 ATOM 28323 H HE2 . LYS A 1 48 ? -1.177 -23.156 -8.358 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 13 ATOM 28324 H HE3 . LYS A 1 48 ? -2.103 -22.512 -7.017 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 13 ATOM 28325 H HZ1 . LYS A 1 48 ? -3.162 -21.176 -8.392 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 13 ATOM 28326 H HZ2 . LYS A 1 48 ? -1.787 -20.582 -9.043 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 13 ATOM 28327 H HZ3 . LYS A 1 48 ? -2.457 -21.941 -9.651 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 13 ATOM 28328 N N . ASN A 1 49 ? 1.869 -19.586 -2.740 1.00 0.00 ? ? ? ? ? 49 ASN A N 13 ATOM 28329 C CA . ASN A 1 49 ? 2.013 -19.742 -1.303 1.00 0.00 ? ? ? ? ? 49 ASN A CA 13 ATOM 28330 C C . ASN A 1 49 ? 1.717 -18.407 -0.617 1.00 0.00 ? ? ? ? ? 49 ASN A C 13 ATOM 28331 O O . ASN A 1 49 ? 1.821 -17.350 -1.237 1.00 0.00 ? ? ? ? ? 49 ASN A O 13 ATOM 28332 C CB . ASN A 1 49 ? 3.439 -20.157 -0.934 1.00 0.00 ? ? ? ? ? 49 ASN A CB 13 ATOM 28333 C CG . ASN A 1 49 ? 3.850 -21.428 -1.679 1.00 0.00 ? ? ? ? ? 49 ASN A CG 13 ATOM 28334 O OD1 . ASN A 1 49 ? 3.347 -22.513 -1.434 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 13 ATOM 28335 N ND2 . ASN A 1 49 ? 4.791 -21.236 -2.599 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 13 ATOM 28336 H H . ASN A 1 49 ? 1.997 -18.654 -3.079 1.00 0.00 ? ? ? ? ? 49 ASN A H 13 ATOM 28337 H HA . ASN A 1 49 ? 1.302 -20.520 -1.026 1.00 0.00 ? ? ? ? ? 49 ASN A HA 13 ATOM 28338 H HB2 . ASN A 1 49 ? 4.130 -19.350 -1.176 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 13 ATOM 28339 H HB3 . ASN A 1 49 ? 3.507 -20.323 0.141 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 13 ATOM 28340 H HD21 . ASN A 1 49 ? 5.162 -20.320 -2.751 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 13 ATOM 28341 H HD22 . ASN A 1 49 ? 5.126 -22.007 -3.140 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 13 ATOM 28342 N N . ILE A 1 50 ? 1.353 -18.499 0.654 1.00 0.00 ? ? ? ? ? 50 ILE A N 13 ATOM 28343 C CA . ILE A 1 50 ? 1.041 -17.311 1.430 1.00 0.00 ? ? ? ? ? 50 ILE A CA 13 ATOM 28344 C C . ILE A 1 50 ? 2.255 -16.380 1.442 1.00 0.00 ? ? ? ? ? 50 ILE A C 13 ATOM 28345 O O . ILE A 1 50 ? 3.396 -16.842 1.434 1.00 0.00 ? ? ? ? ? 50 ILE A O 13 ATOM 28346 C CB . ILE A 1 50 ? 0.549 -17.698 2.827 1.00 0.00 ? ? ? ? ? 50 ILE A CB 13 ATOM 28347 C CG1 . ILE A 1 50 ? -0.564 -18.745 2.746 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 13 ATOM 28348 C CG2 . ILE A 1 50 ? 0.117 -16.461 3.618 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 13 ATOM 28349 C CD1 . ILE A 1 50 ? -1.168 -19.010 4.126 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 13 ATOM 28350 H H . ILE A 1 50 ? 1.271 -19.362 1.151 1.00 0.00 ? ? ? ? ? 50 ILE A H 13 ATOM 28351 H HA . ILE A 1 50 ? 0.219 -16.800 0.929 1.00 0.00 ? ? ? ? ? 50 ILE A HA 13 ATOM 28352 H HB . ILE A 1 50 ? 1.380 -18.152 3.367 1.00 0.00 ? ? ? ? ? 50 ILE A HB 13 ATOM 28353 H HG12 . ILE A 1 50 ? -1.342 -18.402 2.064 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 13 ATOM 28354 H HG13 . ILE A 1 50 ? -0.166 -19.672 2.335 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 13 ATOM 28355 H HG21 . ILE A 1 50 ? 0.490 -16.535 4.639 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 13 ATOM 28356 H HG22 . ILE A 1 50 ? 0.524 -15.567 3.146 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 13 ATOM 28357 H HG23 . ILE A 1 50 ? -0.971 -16.401 3.632 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 13 ATOM 28358 H HD11 . ILE A 1 50 ? -0.511 -19.672 4.689 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 13 ATOM 28359 H HD12 . ILE A 1 50 ? -1.279 -18.067 4.661 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 13 ATOM 28360 H HD13 . ILE A 1 50 ? -2.145 -19.480 4.010 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 13 ATOM 28361 N N . VAL A 1 51 ? 1.969 -15.087 1.460 1.00 0.00 ? ? ? ? ? 51 VAL A N 13 ATOM 28362 C CA . VAL A 1 51 ? 3.024 -14.087 1.472 1.00 0.00 ? ? ? ? ? 51 VAL A CA 13 ATOM 28363 C C . VAL A 1 51 ? 2.881 -13.217 2.723 1.00 0.00 ? ? ? ? ? 51 VAL A C 13 ATOM 28364 O O . VAL A 1 51 ? 1.986 -12.377 2.800 1.00 0.00 ? ? ? ? ? 51 VAL A O 13 ATOM 28365 C CB . VAL A 1 51 ? 2.994 -13.278 0.174 1.00 0.00 ? ? ? ? ? 51 VAL A CB 13 ATOM 28366 C CG1 . VAL A 1 51 ? 3.961 -12.095 0.243 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 13 ATOM 28367 C CG2 . VAL A 1 51 ? 3.300 -14.167 -1.033 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 13 ATOM 28368 H H . VAL A 1 51 ? 1.039 -14.720 1.466 1.00 0.00 ? ? ? ? ? 51 VAL A H 13 ATOM 28369 H HA . VAL A 1 51 ? 3.977 -14.615 1.519 1.00 0.00 ? ? ? ? ? 51 VAL A HA 13 ATOM 28370 H HB . VAL A 1 51 ? 1.986 -12.881 0.051 1.00 0.00 ? ? ? ? ? 51 VAL A HB 13 ATOM 28371 H HG11 . VAL A 1 51 ? 4.659 -12.147 -0.592 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 13 ATOM 28372 H HG12 . VAL A 1 51 ? 3.399 -11.163 0.189 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 13 ATOM 28373 H HG13 . VAL A 1 51 ? 4.514 -12.132 1.182 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 13 ATOM 28374 H HG21 . VAL A 1 51 ? 3.880 -13.602 -1.763 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 13 ATOM 28375 H HG22 . VAL A 1 51 ? 3.873 -15.036 -0.708 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 13 ATOM 28376 H HG23 . VAL A 1 51 ? 2.366 -14.497 -1.487 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 13 ATOM 28377 N N . ALA A 1 52 ? 3.777 -13.448 3.671 1.00 0.00 ? ? ? ? ? 52 ALA A N 13 ATOM 28378 C CA . ALA A 1 52 ? 3.762 -12.696 4.914 1.00 0.00 ? ? ? ? ? 52 ALA A CA 13 ATOM 28379 C C . ALA A 1 52 ? 4.248 -11.270 4.648 1.00 0.00 ? ? ? ? ? 52 ALA A C 13 ATOM 28380 O O . ALA A 1 52 ? 5.443 -11.040 4.467 1.00 0.00 ? ? ? ? ? 52 ALA A O 13 ATOM 28381 C CB . ALA A 1 52 ? 4.617 -13.417 5.958 1.00 0.00 ? ? ? ? ? 52 ALA A CB 13 ATOM 28382 H H . ALA A 1 52 ? 4.502 -14.134 3.601 1.00 0.00 ? ? ? ? ? 52 ALA A H 13 ATOM 28383 H HA . ALA A 1 52 ? 2.732 -12.660 5.268 1.00 0.00 ? ? ? ? ? 52 ALA A HA 13 ATOM 28384 H HB1 . ALA A 1 52 ? 4.893 -14.403 5.584 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 13 ATOM 28385 H HB2 . ALA A 1 52 ? 5.519 -12.837 6.153 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 13 ATOM 28386 H HB3 . ALA A 1 52 ? 4.048 -13.525 6.882 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 13 ATOM 28387 N N . PHE A 1 53 ? 3.296 -10.348 4.632 1.00 0.00 ? ? ? ? ? 53 PHE A N 13 ATOM 28388 C CA . PHE A 1 53 ? 3.612 -8.950 4.391 1.00 0.00 ? ? ? ? ? 53 PHE A CA 13 ATOM 28389 C C . PHE A 1 53 ? 3.551 -8.143 5.689 1.00 0.00 ? ? ? ? ? 53 PHE A C 13 ATOM 28390 O O . PHE A 1 53 ? 2.970 -8.591 6.677 1.00 0.00 ? ? ? ? ? 53 PHE A O 13 ATOM 28391 C CB . PHE A 1 53 ? 2.557 -8.415 3.421 1.00 0.00 ? ? ? ? ? 53 PHE A CB 13 ATOM 28392 C CG . PHE A 1 53 ? 1.146 -8.350 4.010 1.00 0.00 ? ? ? ? ? 53 PHE A CG 13 ATOM 28393 C CD1 . PHE A 1 53 ? 0.674 -7.180 4.519 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 13 ATOM 28394 C CD2 . PHE A 1 53 ? 0.363 -9.462 4.024 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 13 ATOM 28395 C CE1 . PHE A 1 53 ? -0.635 -7.120 5.065 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 13 ATOM 28396 C CE2 . PHE A 1 53 ? -0.946 -9.402 4.571 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 13 ATOM 28397 C CZ . PHE A 1 53 ? -1.417 -8.232 5.080 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 13 ATOM 28398 H H . PHE A 1 53 ? 2.326 -10.543 4.780 1.00 0.00 ? ? ? ? ? 53 PHE A H 13 ATOM 28399 H HA . PHE A 1 53 ? 4.624 -8.912 3.988 1.00 0.00 ? ? ? ? ? 53 PHE A HA 13 ATOM 28400 H HB2 . PHE A 1 53 ? 2.850 -7.416 3.096 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 13 ATOM 28401 H HB3 . PHE A 1 53 ? 2.540 -9.047 2.533 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 13 ATOM 28402 H HD1 . PHE A 1 53 ? 1.302 -6.289 4.507 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 13 ATOM 28403 H HD2 . PHE A 1 53 ? 0.741 -10.399 3.617 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 13 ATOM 28404 H HE1 . PHE A 1 53 ? -1.013 -6.182 5.473 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 13 ATOM 28405 H HE2 . PHE A 1 53 ? -1.573 -10.293 4.582 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 13 ATOM 28406 H HZ . PHE A 1 53 ? -2.422 -8.186 5.499 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 13 ATOM 28407 N N . LYS A 1 54 ? 4.159 -6.966 5.645 1.00 0.00 ? ? ? ? ? 54 LYS A N 13 ATOM 28408 C CA . LYS A 1 54 ? 4.181 -6.092 6.805 1.00 0.00 ? ? ? ? ? 54 LYS A CA 13 ATOM 28409 C C . LYS A 1 54 ? 4.254 -4.636 6.340 1.00 0.00 ? ? ? ? ? 54 LYS A C 13 ATOM 28410 O O . LYS A 1 54 ? 5.056 -4.298 5.470 1.00 0.00 ? ? ? ? ? 54 LYS A O 13 ATOM 28411 C CB . LYS A 1 54 ? 5.312 -6.492 7.756 1.00 0.00 ? ? ? ? ? 54 LYS A CB 13 ATOM 28412 C CG . LYS A 1 54 ? 4.914 -7.702 8.603 1.00 0.00 ? ? ? ? ? 54 LYS A CG 13 ATOM 28413 C CD . LYS A 1 54 ? 5.940 -7.958 9.709 1.00 0.00 ? ? ? ? ? 54 LYS A CD 13 ATOM 28414 C CE . LYS A 1 54 ? 5.295 -8.670 10.900 1.00 0.00 ? ? ? ? ? 54 LYS A CE 13 ATOM 28415 N NZ . LYS A 1 54 ? 5.223 -7.764 12.068 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 13 ATOM 28416 H H . LYS A 1 54 ? 4.629 -6.609 4.838 1.00 0.00 ? ? ? ? ? 54 LYS A H 13 ATOM 28417 H HA . LYS A 1 54 ? 3.243 -6.236 7.342 1.00 0.00 ? ? ? ? ? 54 LYS A HA 13 ATOM 28418 H HB2 . LYS A 1 54 ? 6.209 -6.724 7.183 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 13 ATOM 28419 H HB3 . LYS A 1 54 ? 5.558 -5.653 8.407 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 13 ATOM 28420 H HG2 . LYS A 1 54 ? 3.932 -7.534 9.045 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 13 ATOM 28421 H HG3 . LYS A 1 54 ? 4.831 -8.584 7.967 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 13 ATOM 28422 H HD2 . LYS A 1 54 ? 6.758 -8.563 9.318 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 13 ATOM 28423 H HD3 . LYS A 1 54 ? 6.371 -7.012 10.036 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 13 ATOM 28424 H HE2 . LYS A 1 54 ? 4.294 -9.008 10.631 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 13 ATOM 28425 H HE3 . LYS A 1 54 ? 5.873 -9.558 11.156 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 13 ATOM 28426 H HZ1 . LYS A 1 54 ? 4.288 -7.751 12.422 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 13 ATOM 28427 H HZ2 . LYS A 1 54 ? 5.844 -8.090 12.781 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 13 ATOM 28428 H HZ3 . LYS A 1 54 ? 5.488 -6.841 11.791 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 13 ATOM 28429 N N . VAL A 1 55 ? 3.407 -3.813 6.941 1.00 0.00 ? ? ? ? ? 55 VAL A N 13 ATOM 28430 C CA . VAL A 1 55 ? 3.366 -2.401 6.599 1.00 0.00 ? ? ? ? ? 55 VAL A CA 13 ATOM 28431 C C . VAL A 1 55 ? 4.214 -1.614 7.600 1.00 0.00 ? ? ? ? ? 55 VAL A C 13 ATOM 28432 O O . VAL A 1 55 ? 3.979 -1.679 8.805 1.00 0.00 ? ? ? ? ? 55 VAL A O 13 ATOM 28433 C CB . VAL A 1 55 ? 1.915 -1.920 6.536 1.00 0.00 ? ? ? ? ? 55 VAL A CB 13 ATOM 28434 C CG1 . VAL A 1 55 ? 1.845 -0.433 6.183 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 13 ATOM 28435 C CG2 . VAL A 1 55 ? 1.102 -2.757 5.547 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 13 ATOM 28436 H H . VAL A 1 55 ? 2.759 -4.096 7.648 1.00 0.00 ? ? ? ? ? 55 VAL A H 13 ATOM 28437 H HA . VAL A 1 55 ? 3.802 -2.291 5.606 1.00 0.00 ? ? ? ? ? 55 VAL A HA 13 ATOM 28438 H HB . VAL A 1 55 ? 1.476 -2.051 7.525 1.00 0.00 ? ? ? ? ? 55 VAL A HB 13 ATOM 28439 H HG11 . VAL A 1 55 ? 0.819 -0.168 5.929 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 13 ATOM 28440 H HG12 . VAL A 1 55 ? 2.173 0.159 7.038 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 13 ATOM 28441 H HG13 . VAL A 1 55 ? 2.494 -0.231 5.331 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 13 ATOM 28442 H HG21 . VAL A 1 55 ? 1.758 -3.476 5.054 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 13 ATOM 28443 H HG22 . VAL A 1 55 ? 0.316 -3.291 6.082 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 13 ATOM 28444 H HG23 . VAL A 1 55 ? 0.654 -2.103 4.799 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 13 ATOM 28445 N N . ARG A 1 56 ? 5.184 -0.888 7.063 1.00 0.00 ? ? ? ? ? 56 ARG A N 13 ATOM 28446 C CA . ARG A 1 56 ? 6.069 -0.089 7.894 1.00 0.00 ? ? ? ? ? 56 ARG A CA 13 ATOM 28447 C C . ARG A 1 56 ? 6.232 1.312 7.300 1.00 0.00 ? ? ? ? ? 56 ARG A C 13 ATOM 28448 O O . ARG A 1 56 ? 6.491 1.458 6.107 1.00 0.00 ? ? ? ? ? 56 ARG A O 13 ATOM 28449 C CB . ARG A 1 56 ? 7.445 -0.745 8.023 1.00 0.00 ? ? ? ? ? 56 ARG A CB 13 ATOM 28450 C CG . ARG A 1 56 ? 7.340 -2.111 8.704 1.00 0.00 ? ? ? ? ? 56 ARG A CG 13 ATOM 28451 C CD . ARG A 1 56 ? 7.740 -3.234 7.744 1.00 0.00 ? ? ? ? ? 56 ARG A CD 13 ATOM 28452 N NE . ARG A 1 56 ? 9.038 -3.813 8.157 1.00 0.00 ? ? ? ? ? 56 ARG A NE 13 ATOM 28453 C CZ . ARG A 1 56 ? 9.241 -4.451 9.317 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 13 ATOM 28454 N NH1 . ARG A 1 56 ? 8.233 -4.594 10.188 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 13 ATOM 28455 N NH2 . ARG A 1 56 ? 10.453 -4.944 9.608 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 13 ATOM 28456 H H . ARG A 1 56 ? 5.369 -0.841 6.081 1.00 0.00 ? ? ? ? ? 56 ARG A H 13 ATOM 28457 H HA . ARG A 1 56 ? 5.577 -0.048 8.866 1.00 0.00 ? ? ? ? ? 56 ARG A HA 13 ATOM 28458 H HB2 . ARG A 1 56 ? 7.891 -0.860 7.035 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 13 ATOM 28459 H HB3 . ARG A 1 56 ? 8.108 -0.098 8.597 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 13 ATOM 28460 H HG2 . ARG A 1 56 ? 7.983 -2.133 9.583 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 13 ATOM 28461 H HG3 . ARG A 1 56 ? 6.319 -2.270 9.051 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 13 ATOM 28462 H HD2 . ARG A 1 56 ? 6.972 -4.008 7.737 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 13 ATOM 28463 H HD3 . ARG A 1 56 ? 7.811 -2.847 6.728 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 13 ATOM 28464 H HE . ARG A 1 56 ? 9.812 -3.723 7.529 1.00 0.00 ? ? ? ? ? 56 ARG A HE 13 ATOM 28465 H HH11 . ARG A 1 56 ? 7.329 -4.226 9.972 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 13 ATOM 28466 H HH12 . ARG A 1 56 ? 8.385 -5.070 11.055 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 13 ATOM 28467 H HH21 . ARG A 1 56 ? 11.205 -4.837 8.958 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 13 ATOM 28468 H HH22 . ARG A 1 56 ? 10.604 -5.420 10.474 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 13 ATOM 28469 N N . THR A 1 57 ? 6.075 2.307 8.161 1.00 0.00 ? ? ? ? ? 57 THR A N 13 ATOM 28470 C CA . THR A 1 57 ? 6.202 3.690 7.737 1.00 0.00 ? ? ? ? ? 57 THR A CA 13 ATOM 28471 C C . THR A 1 57 ? 7.168 4.443 8.655 1.00 0.00 ? ? ? ? ? 57 THR A C 13 ATOM 28472 O O . THR A 1 57 ? 7.563 3.930 9.701 1.00 0.00 ? ? ? ? ? 57 THR A O 13 ATOM 28473 C CB . THR A 1 57 ? 4.800 4.303 7.698 1.00 0.00 ? ? ? ? ? 57 THR A CB 13 ATOM 28474 O OG1 . THR A 1 57 ? 5.030 5.675 7.389 1.00 0.00 ? ? ? ? ? 57 THR A OG1 13 ATOM 28475 C CG2 . THR A 1 57 ? 4.136 4.337 9.076 1.00 0.00 ? ? ? ? ? 57 THR A CG2 13 ATOM 28476 H H . THR A 1 57 ? 5.864 2.179 9.131 1.00 0.00 ? ? ? ? ? 57 THR A H 13 ATOM 28477 H HA . THR A 1 57 ? 6.634 3.705 6.737 1.00 0.00 ? ? ? ? ? 57 THR A HA 13 ATOM 28478 H HB . THR A 1 57 ? 4.170 3.786 6.974 1.00 0.00 ? ? ? ? ? 57 THR A HB 13 ATOM 28479 H HG1 . THR A 1 57 ? 5.414 6.145 8.184 1.00 0.00 ? ? ? ? ? 57 THR A HG1 13 ATOM 28480 H HG21 . THR A 1 57 ? 3.641 3.385 9.264 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 13 ATOM 28481 H HG22 . THR A 1 57 ? 4.894 4.509 9.840 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 13 ATOM 28482 H HG23 . THR A 1 57 ? 3.401 5.142 9.105 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 13 ATOM 28483 N N . THR A 1 58 ? 7.521 5.647 8.229 1.00 0.00 ? ? ? ? ? 58 THR A N 13 ATOM 28484 C CA . THR A 1 58 ? 8.433 6.475 8.999 1.00 0.00 ? ? ? ? ? 58 THR A CA 13 ATOM 28485 C C . THR A 1 58 ? 7.657 7.345 9.990 1.00 0.00 ? ? ? ? ? 58 THR A C 13 ATOM 28486 O O . THR A 1 58 ? 8.140 8.394 10.412 1.00 0.00 ? ? ? ? ? 58 THR A O 13 ATOM 28487 C CB . THR A 1 58 ? 9.282 7.284 8.016 1.00 0.00 ? ? ? ? ? 58 THR A CB 13 ATOM 28488 O OG1 . THR A 1 58 ? 8.377 8.250 7.490 1.00 0.00 ? ? ? ? ? 58 THR A OG1 13 ATOM 28489 C CG2 . THR A 1 58 ? 9.704 6.464 6.795 1.00 0.00 ? ? ? ? ? 58 THR A CG2 13 ATOM 28490 H H . THR A 1 58 ? 7.195 6.057 7.377 1.00 0.00 ? ? ? ? ? 58 THR A H 13 ATOM 28491 H HA . THR A 1 58 ? 9.079 5.821 9.585 1.00 0.00 ? ? ? ? ? 58 THR A HA 13 ATOM 28492 H HB . THR A 1 58 ? 10.150 7.715 8.515 1.00 0.00 ? ? ? ? ? 58 THR A HB 13 ATOM 28493 H HG1 . THR A 1 58 ? 8.381 9.070 8.062 1.00 0.00 ? ? ? ? ? 58 THR A HG1 13 ATOM 28494 H HG21 . THR A 1 58 ? 9.386 5.429 6.924 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 13 ATOM 28495 H HG22 . THR A 1 58 ? 9.238 6.878 5.901 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 13 ATOM 28496 H HG23 . THR A 1 58 ? 10.788 6.500 6.690 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 13 ATOM 28497 N N . ALA A 1 59 ? 6.466 6.875 10.334 1.00 0.00 ? ? ? ? ? 59 ALA A N 13 ATOM 28498 C CA . ALA A 1 59 ? 5.619 7.597 11.267 1.00 0.00 ? ? ? ? ? 59 ALA A CA 13 ATOM 28499 C C . ALA A 1 59 ? 4.391 6.746 11.597 1.00 0.00 ? ? ? ? ? 59 ALA A C 13 ATOM 28500 O O . ALA A 1 59 ? 3.290 7.031 11.128 1.00 0.00 ? ? ? ? ? 59 ALA A O 13 ATOM 28501 C CB . ALA A 1 59 ? 5.244 8.956 10.671 1.00 0.00 ? ? ? ? ? 59 ALA A CB 13 ATOM 28502 H H . ALA A 1 59 ? 6.081 6.021 9.986 1.00 0.00 ? ? ? ? ? 59 ALA A H 13 ATOM 28503 H HA . ALA A 1 59 ? 6.193 7.760 12.179 1.00 0.00 ? ? ? ? ? 59 ALA A HA 13 ATOM 28504 H HB1 . ALA A 1 59 ? 5.844 9.736 11.139 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 13 ATOM 28505 H HB2 . ALA A 1 59 ? 5.433 8.946 9.598 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 13 ATOM 28506 H HB3 . ALA A 1 59 ? 4.187 9.153 10.853 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 13 ATOM 28507 N N . PRO A 1 60 ? 4.627 5.692 12.423 1.00 0.00 ? ? ? ? ? 60 PRO A N 13 ATOM 28508 C CA . PRO A 1 60 ? 3.553 4.798 12.821 1.00 0.00 ? ? ? ? ? 60 PRO A CA 13 ATOM 28509 C C . PRO A 1 60 ? 2.649 5.457 13.864 1.00 0.00 ? ? ? ? ? 60 PRO A C 13 ATOM 28510 O O . PRO A 1 60 ? 1.648 4.875 14.281 1.00 0.00 ? ? ? ? ? 60 PRO A O 13 ATOM 28511 C CB . PRO A 1 60 ? 4.251 3.552 13.342 1.00 0.00 ? ? ? ? ? 60 PRO A CB 13 ATOM 28512 C CG . PRO A 1 60 ? 5.679 3.973 13.650 1.00 0.00 ? ? ? ? ? 60 PRO A CG 13 ATOM 28513 C CD . PRO A 1 60 ? 5.917 5.325 12.998 1.00 0.00 ? ? ? ? ? 60 PRO A CD 13 ATOM 28514 H HA . PRO A 1 60 ? 2.964 4.593 12.039 1.00 0.00 ? ? ? ? ? 60 PRO A HA 13 ATOM 28515 H HB2 . PRO A 1 60 ? 3.755 3.171 14.235 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 13 ATOM 28516 H HB3 . PRO A 1 60 ? 4.230 2.754 12.600 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 13 ATOM 28517 H HG2 . PRO A 1 60 ? 5.835 4.035 14.727 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 13 ATOM 28518 H HG3 . PRO A 1 60 ? 6.385 3.235 13.268 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 13 ATOM 28519 H HD2 . PRO A 1 60 ? 6.251 6.063 13.727 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 13 ATOM 28520 H HD3 . PRO A 1 60 ? 6.690 5.264 12.231 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 13 ATOM 28521 N N . GLU A 1 61 ? 3.033 6.663 14.256 1.00 0.00 ? ? ? ? ? 61 GLU A N 13 ATOM 28522 C CA . GLU A 1 61 ? 2.269 7.408 15.243 1.00 0.00 ? ? ? ? ? 61 GLU A CA 13 ATOM 28523 C C . GLU A 1 61 ? 1.537 8.575 14.577 1.00 0.00 ? ? ? ? ? 61 GLU A C 13 ATOM 28524 O O . GLU A 1 61 ? 1.181 9.548 15.240 1.00 0.00 ? ? ? ? ? 61 GLU A O 13 ATOM 28525 C CB . GLU A 1 61 ? 3.171 7.901 16.376 1.00 0.00 ? ? ? ? ? 61 GLU A CB 13 ATOM 28526 C CG . GLU A 1 61 ? 4.198 8.911 15.859 1.00 0.00 ? ? ? ? ? 61 GLU A CG 13 ATOM 28527 C CD . GLU A 1 61 ? 5.048 9.464 17.005 1.00 0.00 ? ? ? ? ? 61 GLU A CD 13 ATOM 28528 O OE1 . GLU A 1 61 ? 4.709 10.569 17.481 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 13 ATOM 28529 O OE2 . GLU A 1 61 ? 6.016 8.769 17.380 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 13 ATOM 28530 H H . GLU A 1 61 ? 3.848 7.130 13.912 1.00 0.00 ? ? ? ? ? 61 GLU A H 13 ATOM 28531 H HA . GLU A 1 61 ? 1.546 6.699 15.645 1.00 0.00 ? ? ? ? ? 61 GLU A HA 13 ATOM 28532 H HB2 . GLU A 1 61 ? 2.564 8.361 17.155 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 13 ATOM 28533 H HB3 . GLU A 1 61 ? 3.686 7.055 16.831 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 13 ATOM 28534 H HG2 . GLU A 1 61 ? 4.842 8.435 15.121 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 13 ATOM 28535 H HG3 . GLU A 1 61 ? 3.685 9.730 15.354 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 13 ATOM 28536 N N . LYS A 1 62 ? 1.334 8.439 13.275 1.00 0.00 ? ? ? ? ? 62 LYS A N 13 ATOM 28537 C CA . LYS A 1 62 ? 0.651 9.470 12.512 1.00 0.00 ? ? ? ? ? 62 LYS A CA 13 ATOM 28538 C C . LYS A 1 62 ? -0.323 8.812 11.533 1.00 0.00 ? ? ? ? ? 62 LYS A C 13 ATOM 28539 O O . LYS A 1 62 ? -1.475 9.230 11.423 1.00 0.00 ? ? ? ? ? 62 LYS A O 13 ATOM 28540 C CB . LYS A 1 62 ? 1.664 10.400 11.841 1.00 0.00 ? ? ? ? ? 62 LYS A CB 13 ATOM 28541 C CG . LYS A 1 62 ? 2.471 11.175 12.884 1.00 0.00 ? ? ? ? ? 62 LYS A CG 13 ATOM 28542 C CD . LYS A 1 62 ? 3.793 11.673 12.295 1.00 0.00 ? ? ? ? ? 62 LYS A CD 13 ATOM 28543 C CE . LYS A 1 62 ? 3.546 12.627 11.125 1.00 0.00 ? ? ? ? ? 62 LYS A CE 13 ATOM 28544 N NZ . LYS A 1 62 ? 4.138 12.086 9.881 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 13 ATOM 28545 H H . LYS A 1 62 ? 1.627 7.644 12.743 1.00 0.00 ? ? ? ? ? 62 LYS A H 13 ATOM 28546 H HA . LYS A 1 62 ? 0.078 10.072 13.217 1.00 0.00 ? ? ? ? ? 62 LYS A HA 13 ATOM 28547 H HB2 . LYS A 1 62 ? 2.338 9.817 11.213 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 13 ATOM 28548 H HB3 . LYS A 1 62 ? 1.143 11.098 11.186 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 13 ATOM 28549 H HG2 . LYS A 1 62 ? 1.887 12.022 13.245 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 13 ATOM 28550 H HG3 . LYS A 1 62 ? 2.670 10.536 13.744 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 13 ATOM 28551 H HD2 . LYS A 1 62 ? 4.371 12.181 13.068 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 13 ATOM 28552 H HD3 . LYS A 1 62 ? 4.387 10.824 11.958 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 13 ATOM 28553 H HE2 . LYS A 1 62 ? 2.475 12.777 10.990 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 13 ATOM 28554 H HE3 . LYS A 1 62 ? 3.979 13.603 11.346 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 13 ATOM 28555 H HZ1 . LYS A 1 62 ? 3.682 11.229 9.640 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 13 ATOM 28556 H HZ2 . LYS A 1 62 ? 4.020 12.747 9.140 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 13 ATOM 28557 H HZ3 . LYS A 1 62 ? 5.113 11.915 10.023 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 13 ATOM 28558 N N . TYR A 1 63 ? 0.175 7.794 10.846 1.00 0.00 ? ? ? ? ? 63 TYR A N 13 ATOM 28559 C CA . TYR A 1 63 ? -0.638 7.075 9.880 1.00 0.00 ? ? ? ? ? 63 TYR A CA 13 ATOM 28560 C C . TYR A 1 63 ? -1.087 5.724 10.439 1.00 0.00 ? ? ? ? ? 63 TYR A C 13 ATOM 28561 O O . TYR A 1 63 ? -0.296 5.005 11.048 1.00 0.00 ? ? ? ? ? 63 TYR A O 13 ATOM 28562 C CB . TYR A 1 63 ? 0.263 6.837 8.666 1.00 0.00 ? ? ? ? ? 63 TYR A CB 13 ATOM 28563 C CG . TYR A 1 63 ? 1.033 8.078 8.209 1.00 0.00 ? ? ? ? ? 63 TYR A CG 13 ATOM 28564 C CD1 . TYR A 1 63 ? 2.412 8.088 8.250 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 13 ATOM 28565 C CD2 . TYR A 1 63 ? 0.347 9.187 7.757 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 13 ATOM 28566 C CE1 . TYR A 1 63 ? 3.136 9.256 7.820 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 13 ATOM 28567 C CE2 . TYR A 1 63 ? 1.072 10.355 7.327 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 13 ATOM 28568 C CZ . TYR A 1 63 ? 2.430 10.332 7.380 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 13 ATOM 28569 O OH . TYR A 1 63 ? 3.115 11.435 6.974 1.00 0.00 ? ? ? ? ? 63 TYR A OH 13 ATOM 28570 H H . TYR A 1 63 ? 1.112 7.461 10.942 1.00 0.00 ? ? ? ? ? 63 TYR A H 13 ATOM 28571 H HA . TYR A 1 63 ? -1.517 7.681 9.662 1.00 0.00 ? ? ? ? ? 63 TYR A HA 13 ATOM 28572 H HB2 . TYR A 1 63 ? 0.976 6.047 8.905 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 13 ATOM 28573 H HB3 . TYR A 1 63 ? -0.347 6.476 7.839 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 13 ATOM 28574 H HD1 . TYR A 1 63 ? 2.954 7.212 8.608 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 13 ATOM 28575 H HD2 . TYR A 1 63 ? -0.742 9.179 7.725 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 13 ATOM 28576 H HE1 . TYR A 1 63 ? 4.226 9.278 7.847 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 13 ATOM 28577 H HE2 . TYR A 1 63 ? 0.543 11.237 6.967 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 13 ATOM 28578 H HH . TYR A 1 63 ? 2.907 11.633 6.016 1.00 0.00 ? ? ? ? ? 63 TYR A HH 13 ATOM 28579 N N . ARG A 1 64 ? -2.357 5.418 10.212 1.00 0.00 ? ? ? ? ? 64 ARG A N 13 ATOM 28580 C CA . ARG A 1 64 ? -2.921 4.166 10.686 1.00 0.00 ? ? ? ? ? 64 ARG A CA 13 ATOM 28581 C C . ARG A 1 64 ? -2.923 3.127 9.563 1.00 0.00 ? ? ? ? ? 64 ARG A C 13 ATOM 28582 O O . ARG A 1 64 ? -3.593 3.306 8.547 1.00 0.00 ? ? ? ? ? 64 ARG A O 13 ATOM 28583 C CB . ARG A 1 64 ? -4.351 4.363 11.192 1.00 0.00 ? ? ? ? ? 64 ARG A CB 13 ATOM 28584 C CG . ARG A 1 64 ? -4.359 5.038 12.565 1.00 0.00 ? ? ? ? ? 64 ARG A CG 13 ATOM 28585 C CD . ARG A 1 64 ? -5.014 6.419 12.493 1.00 0.00 ? ? ? ? ? 64 ARG A CD 13 ATOM 28586 N NE . ARG A 1 64 ? -5.380 6.877 13.852 1.00 0.00 ? ? ? ? ? 64 ARG A NE 13 ATOM 28587 C CZ . ARG A 1 64 ? -6.432 6.417 14.542 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 13 ATOM 28588 N NH1 . ARG A 1 64 ? -7.229 5.483 14.005 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 13 ATOM 28589 N NH2 . ARG A 1 64 ? -6.687 6.890 15.770 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 13 ATOM 28590 H H . ARG A 1 64 ? -2.994 6.008 9.716 1.00 0.00 ? ? ? ? ? 64 ARG A H 13 ATOM 28591 H HA . ARG A 1 64 ? -2.270 3.858 11.504 1.00 0.00 ? ? ? ? ? 64 ARG A HA 13 ATOM 28592 H HB2 . ARG A 1 64 ? -4.912 4.970 10.481 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 13 ATOM 28593 H HB3 . ARG A 1 64 ? -4.855 3.399 11.254 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 13 ATOM 28594 H HG2 . ARG A 1 64 ? -4.897 4.413 13.278 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 13 ATOM 28595 H HG3 . ARG A 1 64 ? -3.338 5.135 12.932 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 13 ATOM 28596 H HD2 . ARG A 1 64 ? -4.330 7.131 12.032 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 13 ATOM 28597 H HD3 . ARG A 1 64 ? -5.903 6.377 11.864 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 13 ATOM 28598 H HE . ARG A 1 64 ? -4.805 7.574 14.283 1.00 0.00 ? ? ? ? ? 64 ARG A HE 13 ATOM 28599 H HH11 . ARG A 1 64 ? -7.039 5.130 13.089 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 13 ATOM 28600 H HH12 . ARG A 1 64 ? -8.014 5.140 14.520 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 13 ATOM 28601 H HH21 . ARG A 1 64 ? -6.092 7.587 16.171 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 13 ATOM 28602 H HH22 . ARG A 1 64 ? -7.472 6.547 16.285 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 13 ATOM 28603 N N . VAL A 1 65 ? -2.166 2.062 9.784 1.00 0.00 ? ? ? ? ? 65 VAL A N 13 ATOM 28604 C CA . VAL A 1 65 ? -2.073 0.993 8.804 1.00 0.00 ? ? ? ? ? 65 VAL A CA 13 ATOM 28605 C C . VAL A 1 65 ? -2.613 -0.302 9.414 1.00 0.00 ? ? ? ? ? 65 VAL A C 13 ATOM 28606 O O . VAL A 1 65 ? -2.053 -0.818 10.380 1.00 0.00 ? ? ? ? ? 65 VAL A O 13 ATOM 28607 C CB . VAL A 1 65 ? -0.631 0.864 8.307 1.00 0.00 ? ? ? ? ? 65 VAL A CB 13 ATOM 28608 C CG1 . VAL A 1 65 ? 0.126 2.183 8.473 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 13 ATOM 28609 C CG2 . VAL A 1 65 ? 0.094 -0.279 9.020 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 13 ATOM 28610 H H . VAL A 1 65 ? -1.625 1.923 10.614 1.00 0.00 ? ? ? ? ? 65 VAL A H 13 ATOM 28611 H HA . VAL A 1 65 ? -2.699 1.270 7.956 1.00 0.00 ? ? ? ? ? 65 VAL A HA 13 ATOM 28612 H HB . VAL A 1 65 ? -0.664 0.628 7.243 1.00 0.00 ? ? ? ? ? 65 VAL A HB 13 ATOM 28613 H HG11 . VAL A 1 65 ? 0.398 2.316 9.520 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 13 ATOM 28614 H HG12 . VAL A 1 65 ? 1.029 2.163 7.863 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 13 ATOM 28615 H HG13 . VAL A 1 65 ? -0.509 3.010 8.155 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 13 ATOM 28616 H HG21 . VAL A 1 65 ? 0.027 -0.134 10.098 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 13 ATOM 28617 H HG22 . VAL A 1 65 ? -0.370 -1.227 8.751 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 13 ATOM 28618 H HG23 . VAL A 1 65 ? 1.142 -0.288 8.719 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 13 ATOM 28619 N N . LYS A 1 66 ? -3.694 -0.790 8.824 1.00 0.00 ? ? ? ? ? 66 LYS A N 13 ATOM 28620 C CA . LYS A 1 66 ? -4.316 -2.015 9.298 1.00 0.00 ? ? ? ? ? 66 LYS A CA 13 ATOM 28621 C C . LYS A 1 66 ? -4.990 -2.727 8.123 1.00 0.00 ? ? ? ? ? 66 LYS A C 13 ATOM 28622 O O . LYS A 1 66 ? -5.796 -2.130 7.411 1.00 0.00 ? ? ? ? ? 66 LYS A O 13 ATOM 28623 C CB . LYS A 1 66 ? -5.264 -1.719 10.462 1.00 0.00 ? ? ? ? ? 66 LYS A CB 13 ATOM 28624 C CG . LYS A 1 66 ? -5.538 -2.983 11.280 1.00 0.00 ? ? ? ? ? 66 LYS A CG 13 ATOM 28625 C CD . LYS A 1 66 ? -6.574 -3.870 10.586 1.00 0.00 ? ? ? ? ? 66 LYS A CD 13 ATOM 28626 C CE . LYS A 1 66 ? -7.849 -3.084 10.275 1.00 0.00 ? ? ? ? ? 66 LYS A CE 13 ATOM 28627 N NZ . LYS A 1 66 ? -9.032 -3.973 10.324 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 13 ATOM 28628 H H . LYS A 1 66 ? -4.143 -0.364 8.039 1.00 0.00 ? ? ? ? ? 66 LYS A H 13 ATOM 28629 H HA . LYS A 1 66 ? -3.524 -2.656 9.682 1.00 0.00 ? ? ? ? ? 66 LYS A HA 13 ATOM 28630 H HB2 . LYS A 1 66 ? -4.829 -0.954 11.105 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 13 ATOM 28631 H HB3 . LYS A 1 66 ? -6.202 -1.318 10.080 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 13 ATOM 28632 H HG2 . LYS A 1 66 ? -4.612 -3.540 11.418 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 13 ATOM 28633 H HG3 . LYS A 1 66 ? -5.896 -2.708 12.272 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 13 ATOM 28634 H HD2 . LYS A 1 66 ? -6.156 -4.271 9.663 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 13 ATOM 28635 H HD3 . LYS A 1 66 ? -6.814 -4.721 11.223 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 13 ATOM 28636 H HE2 . LYS A 1 66 ? -7.967 -2.272 10.993 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 13 ATOM 28637 H HE3 . LYS A 1 66 ? -7.770 -2.627 9.288 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 13 ATOM 28638 H HZ1 . LYS A 1 66 ? -8.771 -4.890 10.023 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 13 ATOM 28639 H HZ2 . LYS A 1 66 ? -9.378 -4.015 11.261 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 13 ATOM 28640 H HZ3 . LYS A 1 66 ? -9.744 -3.613 9.721 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 13 ATOM 28641 N N . PRO A 1 67 ? -4.625 -4.025 7.952 1.00 0.00 ? ? ? ? ? 67 PRO A N 13 ATOM 28642 C CA . PRO A 1 67 ? -3.663 -4.656 8.841 1.00 0.00 ? ? ? ? ? 67 PRO A CA 13 ATOM 28643 C C . PRO A 1 67 ? -2.241 -4.180 8.536 1.00 0.00 ? ? ? ? ? 67 PRO A C 13 ATOM 28644 O O . PRO A 1 67 ? -1.959 -3.724 7.428 1.00 0.00 ? ? ? ? ? 67 PRO A O 13 ATOM 28645 C CB . PRO A 1 67 ? -3.848 -6.149 8.626 1.00 0.00 ? ? ? ? ? 67 PRO A CB 13 ATOM 28646 C CG . PRO A 1 67 ? -4.573 -6.292 7.297 1.00 0.00 ? ? ? ? ? 67 PRO A CG 13 ATOM 28647 C CD . PRO A 1 67 ? -5.116 -4.925 6.913 1.00 0.00 ? ? ? ? ? 67 PRO A CD 13 ATOM 28648 H HA . PRO A 1 67 ? -3.842 -4.392 9.789 1.00 0.00 ? ? ? ? ? 67 PRO A HA 13 ATOM 28649 H HB2 . PRO A 1 67 ? -2.887 -6.663 8.604 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 13 ATOM 28650 H HB3 . PRO A 1 67 ? -4.428 -6.591 9.436 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 13 ATOM 28651 H HG2 . PRO A 1 67 ? -3.893 -6.662 6.530 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 13 ATOM 28652 H HG3 . PRO A 1 67 ? -5.384 -7.015 7.381 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 13 ATOM 28653 H HD2 . PRO A 1 67 ? -4.763 -4.622 5.927 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 13 ATOM 28654 H HD3 . PRO A 1 67 ? -6.205 -4.929 6.874 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 13 ATOM 28655 N N . SER A 1 68 ? -1.383 -4.302 9.538 1.00 0.00 ? ? ? ? ? 68 SER A N 13 ATOM 28656 C CA . SER A 1 68 ? 0.003 -3.889 9.391 1.00 0.00 ? ? ? ? ? 68 SER A CA 13 ATOM 28657 C C . SER A 1 68 ? 0.921 -5.111 9.453 1.00 0.00 ? ? ? ? ? 68 SER A C 13 ATOM 28658 O O . SER A 1 68 ? 2.033 -5.084 8.928 1.00 0.00 ? ? ? ? ? 68 SER A O 13 ATOM 28659 C CB . SER A 1 68 ? 0.393 -2.876 10.469 1.00 0.00 ? ? ? ? ? 68 SER A CB 13 ATOM 28660 O OG . SER A 1 68 ? 0.553 -3.490 11.745 1.00 0.00 ? ? ? ? ? 68 SER A OG 13 ATOM 28661 H H . SER A 1 68 ? -1.620 -4.673 10.435 1.00 0.00 ? ? ? ? ? 68 SER A H 13 ATOM 28662 H HA . SER A 1 68 ? 0.061 -3.417 8.410 1.00 0.00 ? ? ? ? ? 68 SER A HA 13 ATOM 28663 H HB2 . SER A 1 68 ? 1.324 -2.385 10.184 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 13 ATOM 28664 H HB3 . SER A 1 68 ? -0.370 -2.102 10.532 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 13 ATOM 28665 H HG . SER A 1 68 ? 0.326 -2.838 12.469 1.00 0.00 ? ? ? ? ? 68 SER A HG 13 ATOM 28666 N N . ASN A 1 69 ? 0.422 -6.155 10.099 1.00 0.00 ? ? ? ? ? 69 ASN A N 13 ATOM 28667 C CA . ASN A 1 69 ? 1.184 -7.385 10.236 1.00 0.00 ? ? ? ? ? 69 ASN A CA 13 ATOM 28668 C C . ASN A 1 69 ? 0.272 -8.579 9.952 1.00 0.00 ? ? ? ? ? 69 ASN A C 13 ATOM 28669 O O . ASN A 1 69 ? -0.458 -9.030 10.834 1.00 0.00 ? ? ? ? ? 69 ASN A O 13 ATOM 28670 C CB . ASN A 1 69 ? 1.734 -7.536 11.655 1.00 0.00 ? ? ? ? ? 69 ASN A CB 13 ATOM 28671 C CG . ASN A 1 69 ? 2.207 -6.190 12.207 1.00 0.00 ? ? ? ? ? 69 ASN A CG 13 ATOM 28672 O OD1 . ASN A 1 69 ? 1.626 -5.623 13.118 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 13 ATOM 28673 N ND2 . ASN A 1 69 ? 3.293 -5.710 11.605 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 13 ATOM 28674 H H . ASN A 1 69 ? -0.483 -6.170 10.522 1.00 0.00 ? ? ? ? ? 69 ASN A H 13 ATOM 28675 H HA . ASN A 1 69 ? 1.997 -7.300 9.514 1.00 0.00 ? ? ? ? ? 69 ASN A HA 13 ATOM 28676 H HB2 . ASN A 1 69 ? 0.963 -7.949 12.306 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 13 ATOM 28677 H HB3 . ASN A 1 69 ? 2.563 -8.244 11.655 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 13 ATOM 28678 H HD21 . ASN A 1 69 ? 3.722 -6.225 10.863 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 13 ATOM 28679 H HD22 . ASN A 1 69 ? 3.679 -4.835 11.895 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 13 ATOM 28680 N N . SER A 1 70 ? 0.343 -9.058 8.719 1.00 0.00 ? ? ? ? ? 70 SER A N 13 ATOM 28681 C CA . SER A 1 70 ? -0.468 -10.192 8.309 1.00 0.00 ? ? ? ? ? 70 SER A CA 13 ATOM 28682 C C . SER A 1 70 ? 0.102 -10.807 7.029 1.00 0.00 ? ? ? ? ? 70 SER A C 13 ATOM 28683 O O . SER A 1 70 ? 1.113 -10.339 6.508 1.00 0.00 ? ? ? ? ? 70 SER A O 13 ATOM 28684 C CB . SER A 1 70 ? -1.925 -9.778 8.094 1.00 0.00 ? ? ? ? ? 70 SER A CB 13 ATOM 28685 O OG . SER A 1 70 ? -2.807 -10.898 8.112 1.00 0.00 ? ? ? ? ? 70 SER A OG 13 ATOM 28686 H H . SER A 1 70 ? 0.939 -8.686 8.008 1.00 0.00 ? ? ? ? ? 70 SER A H 13 ATOM 28687 H HA . SER A 1 70 ? -0.410 -10.902 9.134 1.00 0.00 ? ? ? ? ? 70 SER A HA 13 ATOM 28688 H HB2 . SER A 1 70 ? -2.220 -9.073 8.871 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 13 ATOM 28689 H HB3 . SER A 1 70 ? -2.018 -9.259 7.141 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 13 ATOM 28690 H HG . SER A 1 70 ? -3.186 -11.049 7.199 1.00 0.00 ? ? ? ? ? 70 SER A HG 13 ATOM 28691 N N . SER A 1 71 ? -0.570 -11.848 6.560 1.00 0.00 ? ? ? ? ? 71 SER A N 13 ATOM 28692 C CA . SER A 1 71 ? -0.143 -12.532 5.352 1.00 0.00 ? ? ? ? ? 71 SER A CA 13 ATOM 28693 C C . SER A 1 71 ? -1.323 -12.679 4.388 1.00 0.00 ? ? ? ? ? 71 SER A C 13 ATOM 28694 O O . SER A 1 71 ? -2.477 -12.689 4.812 1.00 0.00 ? ? ? ? ? 71 SER A O 13 ATOM 28695 C CB . SER A 1 71 ? 0.451 -13.905 5.677 1.00 0.00 ? ? ? ? ? 71 SER A CB 13 ATOM 28696 O OG . SER A 1 71 ? 1.406 -14.317 4.703 1.00 0.00 ? ? ? ? ? 71 SER A OG 13 ATOM 28697 H H . SER A 1 71 ? -1.392 -12.223 6.990 1.00 0.00 ? ? ? ? ? 71 SER A H 13 ATOM 28698 H HA . SER A 1 71 ? 0.629 -11.897 4.918 1.00 0.00 ? ? ? ? ? 71 SER A HA 13 ATOM 28699 H HB2 . SER A 1 71 ? 0.924 -13.872 6.658 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 13 ATOM 28700 H HB3 . SER A 1 71 ? -0.350 -14.642 5.734 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 13 ATOM 28701 H HG . SER A 1 71 ? 1.944 -15.083 5.054 1.00 0.00 ? ? ? ? ? 71 SER A HG 13 ATOM 28702 N N . CYS A 1 72 ? -0.991 -12.789 3.110 1.00 0.00 ? ? ? ? ? 72 CYS A N 13 ATOM 28703 C CA . CYS A 1 72 ? -2.009 -12.934 2.083 1.00 0.00 ? ? ? ? ? 72 CYS A CA 13 ATOM 28704 C C . CYS A 1 72 ? -1.847 -14.312 1.438 1.00 0.00 ? ? ? ? ? 72 CYS A C 13 ATOM 28705 O O . CYS A 1 72 ? -0.735 -14.717 1.102 1.00 0.00 ? ? ? ? ? 72 CYS A O 13 ATOM 28706 C CB . CYS A 1 72 ? -1.935 -11.808 1.050 1.00 0.00 ? ? ? ? ? 72 CYS A CB 13 ATOM 28707 S SG . CYS A 1 72 ? -3.321 -11.955 -0.136 1.00 0.00 ? ? ? ? ? 72 CYS A SG 13 ATOM 28708 H H . CYS A 1 72 ? -0.050 -12.779 2.774 1.00 0.00 ? ? ? ? ? 72 CYS A H 13 ATOM 28709 H HA . CYS A 1 72 ? -2.974 -12.853 2.584 1.00 0.00 ? ? ? ? ? 72 CYS A HA 13 ATOM 28710 H HB2 . CYS A 1 72 ? -1.975 -10.841 1.551 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 13 ATOM 28711 H HB3 . CYS A 1 72 ? -0.985 -11.853 0.518 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 13 ATOM 28712 H HG . CYS A 1 72 ? -3.252 -13.277 -0.268 1.00 0.00 ? ? ? ? ? 72 CYS A HG 13 ATOM 28713 N N . ASP A 1 73 ? -2.972 -14.995 1.286 1.00 0.00 ? ? ? ? ? 73 ASP A N 13 ATOM 28714 C CA . ASP A 1 73 ? -2.969 -16.319 0.687 1.00 0.00 ? ? ? ? ? 73 ASP A CA 13 ATOM 28715 C C . ASP A 1 73 ? -2.705 -16.194 -0.815 1.00 0.00 ? ? ? ? ? 73 ASP A C 13 ATOM 28716 O O . ASP A 1 73 ? -2.846 -15.114 -1.386 1.00 0.00 ? ? ? ? ? 73 ASP A O 13 ATOM 28717 C CB . ASP A 1 73 ? -4.321 -17.011 0.873 1.00 0.00 ? ? ? ? ? 73 ASP A CB 13 ATOM 28718 C CG . ASP A 1 73 ? -5.364 -16.692 -0.200 1.00 0.00 ? ? ? ? ? 73 ASP A CG 13 ATOM 28719 O OD1 . ASP A 1 73 ? -6.457 -16.228 0.191 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 13 ATOM 28720 O OD2 . ASP A 1 73 ? -5.044 -16.920 -1.387 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 13 ATOM 28721 H H . ASP A 1 73 ? -3.872 -14.658 1.562 1.00 0.00 ? ? ? ? ? 73 ASP A H 13 ATOM 28722 H HA . ASP A 1 73 ? -2.181 -16.865 1.205 1.00 0.00 ? ? ? ? ? 73 ASP A HA 13 ATOM 28723 H HB2 . ASP A 1 73 ? -4.160 -18.089 0.894 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 13 ATOM 28724 H HB3 . ASP A 1 73 ? -4.725 -16.730 1.846 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 13 ATOM 28725 N N . PRO A 1 74 ? -2.316 -17.345 -1.428 1.00 0.00 ? ? ? ? ? 74 PRO A N 13 ATOM 28726 C CA . PRO A 1 74 ? -2.031 -17.374 -2.852 1.00 0.00 ? ? ? ? ? 74 PRO A CA 13 ATOM 28727 C C . PRO A 1 74 ? -3.323 -17.334 -3.671 1.00 0.00 ? ? ? ? ? 74 PRO A C 13 ATOM 28728 O O . PRO A 1 74 ? -4.284 -18.033 -3.355 1.00 0.00 ? ? ? ? ? 74 PRO A O 13 ATOM 28729 C CB . PRO A 1 74 ? -1.231 -18.649 -3.066 1.00 0.00 ? ? ? ? ? 74 PRO A CB 13 ATOM 28730 C CG . PRO A 1 74 ? -1.495 -19.517 -1.847 1.00 0.00 ? ? ? ? ? 74 PRO A CG 13 ATOM 28731 C CD . PRO A 1 74 ? -2.139 -18.642 -0.783 1.00 0.00 ? ? ? ? ? 74 PRO A CD 13 ATOM 28732 H HA . PRO A 1 74 ? -1.512 -16.562 -3.119 1.00 0.00 ? ? ? ? ? 74 PRO A HA 13 ATOM 28733 H HB2 . PRO A 1 74 ? -1.542 -19.155 -3.980 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 13 ATOM 28734 H HB3 . PRO A 1 74 ? -0.168 -18.431 -3.168 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 13 ATOM 28735 H HG2 . PRO A 1 74 ? -2.151 -20.349 -2.105 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 13 ATOM 28736 H HG3 . PRO A 1 74 ? -0.565 -19.947 -1.476 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 13 ATOM 28737 H HD2 . PRO A 1 74 ? -3.093 -19.055 -0.455 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 13 ATOM 28738 H HD3 . PRO A 1 74 ? -1.505 -18.562 0.100 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 13 ATOM 28739 N N . GLY A 1 75 ? -3.303 -16.508 -4.707 1.00 0.00 ? ? ? ? ? 75 GLY A N 13 ATOM 28740 C CA . GLY A 1 75 ? -4.461 -16.368 -5.574 1.00 0.00 ? ? ? ? ? 75 GLY A CA 13 ATOM 28741 C C . GLY A 1 75 ? -5.540 -15.508 -4.912 1.00 0.00 ? ? ? ? ? 75 GLY A C 13 ATOM 28742 O O . GLY A 1 75 ? -6.683 -15.483 -5.365 1.00 0.00 ? ? ? ? ? 75 GLY A O 13 ATOM 28743 H H . GLY A 1 75 ? -2.517 -15.944 -4.957 1.00 0.00 ? ? ? ? ? 75 GLY A H 13 ATOM 28744 H HA2 . GLY A 1 75 ? -4.160 -15.916 -6.518 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 13 ATOM 28745 H HA3 . GLY A 1 75 ? -4.867 -17.352 -5.806 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 13 ATOM 28746 N N . ALA A 1 76 ? -5.139 -14.825 -3.850 1.00 0.00 ? ? ? ? ? 76 ALA A N 13 ATOM 28747 C CA . ALA A 1 76 ? -6.057 -13.967 -3.121 1.00 0.00 ? ? ? ? ? 76 ALA A CA 13 ATOM 28748 C C . ALA A 1 76 ? -5.486 -12.549 -3.064 1.00 0.00 ? ? ? ? ? 76 ALA A C 13 ATOM 28749 O O . ALA A 1 76 ? -4.414 -12.285 -3.606 1.00 0.00 ? ? ? ? ? 76 ALA A O 13 ATOM 28750 C CB . ALA A 1 76 ? -6.307 -14.551 -1.729 1.00 0.00 ? ? ? ? ? 76 ALA A CB 13 ATOM 28751 H H . ALA A 1 76 ? -4.207 -14.852 -3.487 1.00 0.00 ? ? ? ? ? 76 ALA A H 13 ATOM 28752 H HA . ALA A 1 76 ? -6.999 -13.949 -3.668 1.00 0.00 ? ? ? ? ? 76 ALA A HA 13 ATOM 28753 H HB1 . ALA A 1 76 ? -7.027 -13.930 -1.198 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 13 ATOM 28754 H HB2 . ALA A 1 76 ? -6.701 -15.563 -1.825 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 13 ATOM 28755 H HB3 . ALA A 1 76 ? -5.370 -14.578 -1.173 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 13 ATOM 28756 N N . SER A 1 77 ? -6.228 -11.673 -2.402 1.00 0.00 ? ? ? ? ? 77 SER A N 13 ATOM 28757 C CA . SER A 1 77 ? -5.808 -10.288 -2.267 1.00 0.00 ? ? ? ? ? 77 SER A CA 13 ATOM 28758 C C . SER A 1 77 ? -6.219 -9.748 -0.895 1.00 0.00 ? ? ? ? ? 77 SER A C 13 ATOM 28759 O O . SER A 1 77 ? -7.324 -10.015 -0.425 1.00 0.00 ? ? ? ? ? 77 SER A O 13 ATOM 28760 C CB . SER A 1 77 ? -6.404 -9.422 -3.378 1.00 0.00 ? ? ? ? ? 77 SER A CB 13 ATOM 28761 O OG . SER A 1 77 ? -7.766 -9.750 -3.640 1.00 0.00 ? ? ? ? ? 77 SER A OG 13 ATOM 28762 H H . SER A 1 77 ? -7.098 -11.895 -1.964 1.00 0.00 ? ? ? ? ? 77 SER A H 13 ATOM 28763 H HA . SER A 1 77 ? -4.723 -10.304 -2.362 1.00 0.00 ? ? ? ? ? 77 SER A HA 13 ATOM 28764 H HB2 . SER A 1 77 ? -6.332 -8.371 -3.097 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 13 ATOM 28765 H HB3 . SER A 1 77 ? -5.819 -9.548 -4.289 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 13 ATOM 28766 H HG . SER A 1 77 ? -8.349 -9.400 -2.907 1.00 0.00 ? ? ? ? ? 77 SER A HG 13 ATOM 28767 N N . ILE A 1 78 ? -5.307 -9.000 -0.292 1.00 0.00 ? ? ? ? ? 78 ILE A N 13 ATOM 28768 C CA . ILE A 1 78 ? -5.561 -8.420 1.016 1.00 0.00 ? ? ? ? ? 78 ILE A CA 13 ATOM 28769 C C . ILE A 1 78 ? -5.855 -6.927 0.859 1.00 0.00 ? ? ? ? ? 78 ILE A C 13 ATOM 28770 O O . ILE A 1 78 ? -5.676 -6.365 -0.221 1.00 0.00 ? ? ? ? ? 78 ILE A O 13 ATOM 28771 C CB . ILE A 1 78 ? -4.403 -8.722 1.969 1.00 0.00 ? ? ? ? ? 78 ILE A CB 13 ATOM 28772 C CG1 . ILE A 1 78 ? -4.884 -8.761 3.421 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 13 ATOM 28773 C CG2 . ILE A 1 78 ? -3.257 -7.729 1.771 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 13 ATOM 28774 C CD1 . ILE A 1 78 ? -4.333 -9.989 4.149 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 13 ATOM 28775 H H . ILE A 1 78 ? -4.411 -8.788 -0.682 1.00 0.00 ? ? ? ? ? 78 ILE A H 13 ATOM 28776 H HA . ILE A 1 78 ? -6.448 -8.906 1.422 1.00 0.00 ? ? ? ? ? 78 ILE A HA 13 ATOM 28777 H HB . ILE A 1 78 ? -4.015 -9.713 1.732 1.00 0.00 ? ? ? ? ? 78 ILE A HB 13 ATOM 28778 H HG12 . ILE A 1 78 ? -4.566 -7.855 3.937 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 13 ATOM 28779 H HG13 . ILE A 1 78 ? -5.974 -8.777 3.447 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 13 ATOM 28780 H HG21 . ILE A 1 78 ? -3.357 -6.912 2.486 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 13 ATOM 28781 H HG22 . ILE A 1 78 ? -2.305 -8.236 1.930 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 13 ATOM 28782 H HG23 . ILE A 1 78 ? -3.291 -7.331 0.757 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 13 ATOM 28783 H HD11 . ILE A 1 78 ? -4.039 -10.742 3.418 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 13 ATOM 28784 H HD12 . ILE A 1 78 ? -3.465 -9.700 4.742 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 13 ATOM 28785 H HD13 . ILE A 1 78 ? -5.102 -10.398 4.804 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 13 ATOM 28786 N N . ASP A 1 79 ? -6.301 -6.326 1.953 1.00 0.00 ? ? ? ? ? 79 ASP A N 13 ATOM 28787 C CA . ASP A 1 79 ? -6.622 -4.909 1.950 1.00 0.00 ? ? ? ? ? 79 ASP A CA 13 ATOM 28788 C C . ASP A 1 79 ? -5.956 -4.238 3.153 1.00 0.00 ? ? ? ? ? 79 ASP A C 13 ATOM 28789 O O . ASP A 1 79 ? -6.190 -4.630 4.295 1.00 0.00 ? ? ? ? ? 79 ASP A O 13 ATOM 28790 C CB . ASP A 1 79 ? -8.131 -4.686 2.060 1.00 0.00 ? ? ? ? ? 79 ASP A CB 13 ATOM 28791 C CG . ASP A 1 79 ? -8.938 -5.101 0.828 1.00 0.00 ? ? ? ? ? 79 ASP A CG 13 ATOM 28792 O OD1 . ASP A 1 79 ? -8.420 -5.950 0.071 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 13 ATOM 28793 O OD2 . ASP A 1 79 ? -10.053 -4.560 0.671 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 13 ATOM 28794 H H . ASP A 1 79 ? -6.444 -6.790 2.827 1.00 0.00 ? ? ? ? ? 79 ASP A H 13 ATOM 28795 H HA . ASP A 1 79 ? -6.244 -4.532 1.000 1.00 0.00 ? ? ? ? ? 79 ASP A HA 13 ATOM 28796 H HB2 . ASP A 1 79 ? -8.503 -5.238 2.923 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 13 ATOM 28797 H HB3 . ASP A 1 79 ? -8.314 -3.629 2.256 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 13 ATOM 28798 N N . ILE A 1 80 ? -5.139 -3.238 2.855 1.00 0.00 ? ? ? ? ? 80 ILE A N 13 ATOM 28799 C CA . ILE A 1 80 ? -4.437 -2.509 3.898 1.00 0.00 ? ? ? ? ? 80 ILE A CA 13 ATOM 28800 C C . ILE A 1 80 ? -4.900 -1.050 3.893 1.00 0.00 ? ? ? ? ? 80 ILE A C 13 ATOM 28801 O O . ILE A 1 80 ? -4.408 -0.242 3.108 1.00 0.00 ? ? ? ? ? 80 ILE A O 13 ATOM 28802 C CB . ILE A 1 80 ? -2.924 -2.675 3.743 1.00 0.00 ? ? ? ? ? 80 ILE A CB 13 ATOM 28803 C CG1 . ILE A 1 80 ? -2.575 -4.082 3.253 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 13 ATOM 28804 C CG2 . ILE A 1 80 ? -2.198 -2.323 5.043 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 13 ATOM 28805 C CD1 . ILE A 1 80 ? -2.995 -5.139 4.276 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 13 ATOM 28806 H H . ILE A 1 80 ? -4.954 -2.926 1.923 1.00 0.00 ? ? ? ? ? 80 ILE A H 13 ATOM 28807 H HA . ILE A 1 80 ? -4.715 -2.956 4.853 1.00 0.00 ? ? ? ? ? 80 ILE A HA 13 ATOM 28808 H HB . ILE A 1 80 ? -2.580 -1.974 2.982 1.00 0.00 ? ? ? ? ? 80 ILE A HB 13 ATOM 28809 H HG12 . ILE A 1 80 ? -3.071 -4.273 2.302 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 13 ATOM 28810 H HG13 . ILE A 1 80 ? -1.502 -4.151 3.073 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 13 ATOM 28811 H HG21 . ILE A 1 80 ? -2.926 -2.207 5.846 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 13 ATOM 28812 H HG22 . ILE A 1 80 ? -1.501 -3.122 5.297 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 13 ATOM 28813 H HG23 . ILE A 1 80 ? -1.650 -1.391 4.912 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 13 ATOM 28814 H HD11 . ILE A 1 80 ? -2.470 -6.072 4.071 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 13 ATOM 28815 H HD12 . ILE A 1 80 ? -2.745 -4.794 5.279 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 13 ATOM 28816 H HD13 . ILE A 1 80 ? -4.070 -5.304 4.206 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 13 ATOM 28817 N N . ILE A 1 81 ? -5.840 -0.758 4.780 1.00 0.00 ? ? ? ? ? 81 ILE A N 13 ATOM 28818 C CA . ILE A 1 81 ? -6.374 0.589 4.888 1.00 0.00 ? ? ? ? ? 81 ILE A CA 13 ATOM 28819 C C . ILE A 1 81 ? -5.338 1.491 5.563 1.00 0.00 ? ? ? ? ? 81 ILE A C 13 ATOM 28820 O O . ILE A 1 81 ? -4.936 1.238 6.698 1.00 0.00 ? ? ? ? ? 81 ILE A O 13 ATOM 28821 C CB . ILE A 1 81 ? -7.730 0.572 5.597 1.00 0.00 ? ? ? ? ? 81 ILE A CB 13 ATOM 28822 C CG1 . ILE A 1 81 ? -8.818 0.003 4.684 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 13 ATOM 28823 C CG2 . ILE A 1 81 ? -8.091 1.963 6.121 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 13 ATOM 28824 C CD1 . ILE A 1 81 ? -8.969 -1.506 4.886 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 13 ATOM 28825 H H . ILE A 1 81 ? -6.235 -1.422 5.416 1.00 0.00 ? ? ? ? ? 81 ILE A H 13 ATOM 28826 H HA . ILE A 1 81 ? -6.544 0.955 3.876 1.00 0.00 ? ? ? ? ? 81 ILE A HA 13 ATOM 28827 H HB . ILE A 1 81 ? -7.656 -0.088 6.460 1.00 0.00 ? ? ? ? ? 81 ILE A HB 13 ATOM 28828 H HG12 . ILE A 1 81 ? -9.767 0.497 4.892 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 13 ATOM 28829 H HG13 . ILE A 1 81 ? -8.571 0.212 3.643 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 13 ATOM 28830 H HG21 . ILE A 1 81 ? -9.167 2.020 6.289 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 13 ATOM 28831 H HG22 . ILE A 1 81 ? -7.568 2.145 7.060 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 13 ATOM 28832 H HG23 . ILE A 1 81 ? -7.797 2.715 5.389 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 13 ATOM 28833 H HD11 . ILE A 1 81 ? -9.065 -1.995 3.916 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 13 ATOM 28834 H HD12 . ILE A 1 81 ? -8.090 -1.893 5.401 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 13 ATOM 28835 H HD13 . ILE A 1 81 ? -9.858 -1.706 5.484 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 13 ATOM 28836 N N . VAL A 1 82 ? -4.937 2.523 4.836 1.00 0.00 ? ? ? ? ? 82 VAL A N 13 ATOM 28837 C CA . VAL A 1 82 ? -3.956 3.464 5.351 1.00 0.00 ? ? ? ? ? 82 VAL A CA 13 ATOM 28838 C C . VAL A 1 82 ? -4.630 4.816 5.593 1.00 0.00 ? ? ? ? ? 82 VAL A C 13 ATOM 28839 O O . VAL A 1 82 ? -4.789 5.609 4.667 1.00 0.00 ? ? ? ? ? 82 VAL A O 13 ATOM 28840 C CB . VAL A 1 82 ? -2.765 3.553 4.395 1.00 0.00 ? ? ? ? ? 82 VAL A CB 13 ATOM 28841 C CG1 . VAL A 1 82 ? -1.701 4.511 4.932 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 13 ATOM 28842 C CG2 . VAL A 1 82 ? -2.171 2.168 4.128 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 13 ATOM 28843 H H . VAL A 1 82 ? -5.269 2.721 3.914 1.00 0.00 ? ? ? ? ? 82 VAL A H 13 ATOM 28844 H HA . VAL A 1 82 ? -3.596 3.076 6.303 1.00 0.00 ? ? ? ? ? 82 VAL A HA 13 ATOM 28845 H HB . VAL A 1 82 ? -3.126 3.951 3.446 1.00 0.00 ? ? ? ? ? 82 VAL A HB 13 ATOM 28846 H HG11 . VAL A 1 82 ? -1.167 4.037 5.756 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 13 ATOM 28847 H HG12 . VAL A 1 82 ? -0.997 4.756 4.137 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 13 ATOM 28848 H HG13 . VAL A 1 82 ? -2.180 5.424 5.288 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 13 ATOM 28849 H HG21 . VAL A 1 82 ? -2.975 1.464 3.912 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 13 ATOM 28850 H HG22 . VAL A 1 82 ? -1.496 2.221 3.274 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 13 ATOM 28851 H HG23 . VAL A 1 82 ? -1.621 1.833 5.007 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 13 ATOM 28852 N N . SER A 1 83 ? -5.009 5.036 6.843 1.00 0.00 ? ? ? ? ? 83 SER A N 13 ATOM 28853 C CA . SER A 1 83 ? -5.663 6.278 7.219 1.00 0.00 ? ? ? ? ? 83 SER A CA 13 ATOM 28854 C C . SER A 1 83 ? -4.729 7.118 8.093 1.00 0.00 ? ? ? ? ? 83 SER A C 13 ATOM 28855 O O . SER A 1 83 ? -4.215 6.634 9.101 1.00 0.00 ? ? ? ? ? 83 SER A O 13 ATOM 28856 C CB . SER A 1 83 ? -6.977 6.009 7.954 1.00 0.00 ? ? ? ? ? 83 SER A CB 13 ATOM 28857 O OG . SER A 1 83 ? -7.101 6.797 9.134 1.00 0.00 ? ? ? ? ? 83 SER A OG 13 ATOM 28858 H H . SER A 1 83 ? -4.876 4.386 7.591 1.00 0.00 ? ? ? ? ? 83 SER A H 13 ATOM 28859 H HA . SER A 1 83 ? -5.871 6.791 6.280 1.00 0.00 ? ? ? ? ? 83 SER A HA 13 ATOM 28860 H HB2 . SER A 1 83 ? -7.815 6.219 7.288 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 13 ATOM 28861 H HB3 . SER A 1 83 ? -7.036 4.952 8.215 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 13 ATOM 28862 H HG . SER A 1 83 ? -6.984 7.765 8.913 1.00 0.00 ? ? ? ? ? 83 SER A HG 13 ATOM 28863 N N . PRO A 1 84 ? -4.532 8.393 7.664 1.00 0.00 ? ? ? ? ? 84 PRO A N 13 ATOM 28864 C CA . PRO A 1 84 ? -3.668 9.304 8.397 1.00 0.00 ? ? ? ? ? 84 PRO A CA 13 ATOM 28865 C C . PRO A 1 84 ? -4.352 9.802 9.672 1.00 0.00 ? ? ? ? ? 84 PRO A C 13 ATOM 28866 O O . PRO A 1 84 ? -5.490 9.430 9.955 1.00 0.00 ? ? ? ? ? 84 PRO A O 13 ATOM 28867 C CB . PRO A 1 84 ? -3.354 10.422 7.416 1.00 0.00 ? ? ? ? ? 84 PRO A CB 13 ATOM 28868 C CG . PRO A 1 84 ? -4.419 10.339 6.334 1.00 0.00 ? ? ? ? ? 84 PRO A CG 13 ATOM 28869 C CD . PRO A 1 84 ? -5.123 8.999 6.475 1.00 0.00 ? ? ? ? ? 84 PRO A CD 13 ATOM 28870 H HA . PRO A 1 84 ? -2.840 8.831 8.698 1.00 0.00 ? ? ? ? ? 84 PRO A HA 13 ATOM 28871 H HB2 . PRO A 1 84 ? -3.375 11.393 7.911 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 13 ATOM 28872 H HB3 . PRO A 1 84 ? -2.357 10.302 6.993 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 13 ATOM 28873 H HG2 . PRO A 1 84 ? -5.131 11.158 6.435 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 13 ATOM 28874 H HG3 . PRO A 1 84 ? -3.967 10.430 5.346 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 13 ATOM 28875 H HD2 . PRO A 1 84 ? -6.199 9.128 6.590 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 13 ATOM 28876 H HD3 . PRO A 1 84 ? -4.969 8.376 5.595 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 13 ATOM 28877 N N . HIS A 1 85 ? -3.630 10.635 10.406 1.00 0.00 ? ? ? ? ? 85 HIS A N 13 ATOM 28878 C CA . HIS A 1 85 ? -4.153 11.187 11.644 1.00 0.00 ? ? ? ? ? 85 HIS A CA 13 ATOM 28879 C C . HIS A 1 85 ? -5.458 11.934 11.362 1.00 0.00 ? ? ? ? ? 85 HIS A C 13 ATOM 28880 O O . HIS A 1 85 ? -6.088 11.721 10.327 1.00 0.00 ? ? ? ? ? 85 HIS A O 13 ATOM 28881 C CB . HIS A 1 85 ? -3.105 12.064 12.333 1.00 0.00 ? ? ? ? ? 85 HIS A CB 13 ATOM 28882 C CG . HIS A 1 85 ? -2.985 11.824 13.819 1.00 0.00 ? ? ? ? ? 85 HIS A CG 13 ATOM 28883 N ND1 . HIS A 1 85 ? -3.593 12.636 14.761 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 13 ATOM 28884 C CD2 . HIS A 1 85 ? -2.323 10.856 14.515 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 13 ATOM 28885 C CE1 . HIS A 1 85 ? -3.302 12.169 15.966 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 13 ATOM 28886 N NE2 . HIS A 1 85 ? -2.514 11.066 15.812 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 13 ATOM 28887 H H . HIS A 1 85 ? -2.705 10.932 10.168 1.00 0.00 ? ? ? ? ? 85 HIS A H 13 ATOM 28888 H HA . HIS A 1 85 ? -4.362 10.342 12.300 1.00 0.00 ? ? ? ? ? 85 HIS A HA 13 ATOM 28889 H HB2 . HIS A 1 85 ? -2.135 11.887 11.868 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 13 ATOM 28890 H HB3 . HIS A 1 85 ? -3.354 13.111 12.163 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 13 ATOM 28891 H HD1 . HIS A 1 85 ? -4.156 13.439 14.565 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 13 ATOM 28892 H HD2 . HIS A 1 85 ? -1.736 10.047 14.080 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 13 ATOM 28893 H HE1 . HIS A 1 85 ? -3.634 12.591 16.914 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 13 ATOM 28894 N N . GLY A 1 86 ? -5.824 12.795 12.300 1.00 0.00 ? ? ? ? ? 86 GLY A N 13 ATOM 28895 C CA . GLY A 1 86 ? -7.043 13.574 12.166 1.00 0.00 ? ? ? ? ? 86 GLY A CA 13 ATOM 28896 C C . GLY A 1 86 ? -6.772 15.061 12.407 1.00 0.00 ? ? ? ? ? 86 GLY A C 13 ATOM 28897 O O . GLY A 1 86 ? -7.478 15.706 13.180 1.00 0.00 ? ? ? ? ? 86 GLY A O 13 ATOM 28898 H H . GLY A 1 86 ? -5.306 12.962 13.139 1.00 0.00 ? ? ? ? ? 86 GLY A H 13 ATOM 28899 H HA2 . GLY A 1 86 ? -7.460 13.434 11.168 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 13 ATOM 28900 H HA3 . GLY A 1 86 ? -7.788 13.217 12.876 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 13 ATOM 28901 N N . GLY A 1 87 ? -5.748 15.560 11.732 1.00 0.00 ? ? ? ? ? 87 GLY A N 13 ATOM 28902 C CA . GLY A 1 87 ? -5.375 16.959 11.863 1.00 0.00 ? ? ? ? ? 87 GLY A CA 13 ATOM 28903 C C . GLY A 1 87 ? -4.143 17.279 11.015 1.00 0.00 ? ? ? ? ? 87 GLY A C 13 ATOM 28904 O O . GLY A 1 87 ? -4.198 18.135 10.133 1.00 0.00 ? ? ? ? ? 87 GLY A O 13 ATOM 28905 H H . GLY A 1 87 ? -5.179 15.028 11.105 1.00 0.00 ? ? ? ? ? 87 GLY A H 13 ATOM 28906 H HA2 . GLY A 1 87 ? -6.208 17.591 11.555 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 13 ATOM 28907 H HA3 . GLY A 1 87 ? -5.171 17.187 12.909 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 13 ATOM 28908 N N . LEU A 1 88 ? -3.060 16.576 11.312 1.00 0.00 ? ? ? ? ? 88 LEU A N 13 ATOM 28909 C CA . LEU A 1 88 ? -1.816 16.775 10.588 1.00 0.00 ? ? ? ? ? 88 LEU A CA 13 ATOM 28910 C C . LEU A 1 88 ? -2.009 16.360 9.128 1.00 0.00 ? ? ? ? ? 88 LEU A C 13 ATOM 28911 O O . LEU A 1 88 ? -3.125 16.060 8.706 1.00 0.00 ? ? ? ? ? 88 LEU A O 13 ATOM 28912 C CB . LEU A 1 88 ? -0.666 16.048 11.287 1.00 0.00 ? ? ? ? ? 88 LEU A CB 13 ATOM 28913 C CG . LEU A 1 88 ? -0.856 14.546 11.505 1.00 0.00 ? ? ? ? ? 88 LEU A CG 13 ATOM 28914 C CD1 . LEU A 1 88 ? -0.367 13.750 10.294 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 13 ATOM 28915 C CD2 . LEU A 1 88 ? -0.183 14.090 12.801 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 13 ATOM 28916 H H . LEU A 1 88 ? -3.024 15.882 12.031 1.00 0.00 ? ? ? ? ? 88 LEU A H 13 ATOM 28917 H HA . LEU A 1 88 ? -1.589 17.841 10.616 1.00 0.00 ? ? ? ? ? 88 LEU A HA 13 ATOM 28918 H HB2 . LEU A 1 88 ? 0.241 16.198 10.703 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 13 ATOM 28919 H HB3 . LEU A 1 88 ? -0.502 16.518 12.257 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 13 ATOM 28920 H HG . LEU A 1 88 ? -1.923 14.348 11.610 1.00 0.00 ? ? ? ? ? 88 LEU A HG 13 ATOM 28921 H HD11 . LEU A 1 88 ? -0.573 14.311 9.383 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 13 ATOM 28922 H HD12 . LEU A 1 88 ? 0.707 13.580 10.381 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 13 ATOM 28923 H HD13 . LEU A 1 88 ? -0.884 12.791 10.256 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 13 ATOM 28924 H HD21 . LEU A 1 88 ? -0.737 14.481 13.655 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 13 ATOM 28925 H HD22 . LEU A 1 88 ? -0.173 13.001 12.842 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 13 ATOM 28926 H HD23 . LEU A 1 88 ? 0.840 14.464 12.830 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 13 ATOM 28927 N N . THR A 1 89 ? -0.904 16.355 8.396 1.00 0.00 ? ? ? ? ? 89 THR A N 13 ATOM 28928 C CA . THR A 1 89 ? -0.937 15.981 6.993 1.00 0.00 ? ? ? ? ? 89 THR A CA 13 ATOM 28929 C C . THR A 1 89 ? 0.045 14.840 6.721 1.00 0.00 ? ? ? ? ? 89 THR A C 13 ATOM 28930 O O . THR A 1 89 ? 0.767 14.411 7.620 1.00 0.00 ? ? ? ? ? 89 THR A O 13 ATOM 28931 C CB . THR A 1 89 ? -0.656 17.235 6.163 1.00 0.00 ? ? ? ? ? 89 THR A CB 13 ATOM 28932 O OG1 . THR A 1 89 ? -0.474 16.742 4.838 1.00 0.00 ? ? ? ? ? 89 THR A OG1 13 ATOM 28933 C CG2 . THR A 1 89 ? 0.689 17.877 6.509 1.00 0.00 ? ? ? ? ? 89 THR A CG2 13 ATOM 28934 H H . THR A 1 89 ? 0.000 16.601 8.747 1.00 0.00 ? ? ? ? ? 89 THR A H 13 ATOM 28935 H HA . THR A 1 89 ? -1.935 15.607 6.760 1.00 0.00 ? ? ? ? ? 89 THR A HA 13 ATOM 28936 H HB . THR A 1 89 ? -1.468 17.956 6.259 1.00 0.00 ? ? ? ? ? 89 THR A HB 13 ATOM 28937 H HG1 . THR A 1 89 ? -1.360 16.517 4.432 1.00 0.00 ? ? ? ? ? 89 THR A HG1 13 ATOM 28938 H HG21 . THR A 1 89 ? 1.375 17.758 5.670 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 13 ATOM 28939 H HG22 . THR A 1 89 ? 0.544 18.938 6.712 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 13 ATOM 28940 H HG23 . THR A 1 89 ? 1.107 17.392 7.391 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 13 ATOM 28941 N N . VAL A 1 90 ? 0.040 14.381 5.479 1.00 0.00 ? ? ? ? ? 90 VAL A N 13 ATOM 28942 C CA . VAL A 1 90 ? 0.921 13.298 5.078 1.00 0.00 ? ? ? ? ? 90 VAL A CA 13 ATOM 28943 C C . VAL A 1 90 ? 2.126 13.875 4.332 1.00 0.00 ? ? ? ? ? 90 VAL A C 13 ATOM 28944 O O . VAL A 1 90 ? 3.025 13.137 3.931 1.00 0.00 ? ? ? ? ? 90 VAL A O 13 ATOM 28945 C CB . VAL A 1 90 ? 0.145 12.269 4.253 1.00 0.00 ? ? ? ? ? 90 VAL A CB 13 ATOM 28946 C CG1 . VAL A 1 90 ? -1.193 11.932 4.916 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 13 ATOM 28947 C CG2 . VAL A 1 90 ? -0.062 12.759 2.819 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 13 ATOM 28948 H H . VAL A 1 90 ? -0.550 14.736 4.754 1.00 0.00 ? ? ? ? ? 90 VAL A H 13 ATOM 28949 H HA . VAL A 1 90 ? 1.273 12.807 5.985 1.00 0.00 ? ? ? ? ? 90 VAL A HA 13 ATOM 28950 H HB . VAL A 1 90 ? 0.738 11.355 4.213 1.00 0.00 ? ? ? ? ? 90 VAL A HB 13 ATOM 28951 H HG11 . VAL A 1 90 ? -1.025 11.240 5.741 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 13 ATOM 28952 H HG12 . VAL A 1 90 ? -1.651 12.846 5.295 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 13 ATOM 28953 H HG13 . VAL A 1 90 ? -1.855 11.471 4.184 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 13 ATOM 28954 H HG21 . VAL A 1 90 ? -0.577 11.990 2.243 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 13 ATOM 28955 H HG22 . VAL A 1 90 ? -0.663 13.668 2.829 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 13 ATOM 28956 H HG23 . VAL A 1 90 ? 0.906 12.968 2.363 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 13 ATOM 28957 N N . SER A 1 91 ? 2.104 15.190 4.167 1.00 0.00 ? ? ? ? ? 91 SER A N 13 ATOM 28958 C CA . SER A 1 91 ? 3.184 15.875 3.476 1.00 0.00 ? ? ? ? ? 91 SER A CA 13 ATOM 28959 C C . SER A 1 91 ? 3.666 15.032 2.294 1.00 0.00 ? ? ? ? ? 91 SER A C 13 ATOM 28960 O O . SER A 1 91 ? 2.889 14.284 1.702 1.00 0.00 ? ? ? ? ? 91 SER A O 13 ATOM 28961 C CB . SER A 1 91 ? 4.346 16.171 4.426 1.00 0.00 ? ? ? ? ? 91 SER A CB 13 ATOM 28962 O OG . SER A 1 91 ? 3.892 16.600 5.707 1.00 0.00 ? ? ? ? ? 91 SER A OG 13 ATOM 28963 H H . SER A 1 91 ? 1.369 15.783 4.496 1.00 0.00 ? ? ? ? ? 91 SER A H 13 ATOM 28964 H HA . SER A 1 91 ? 2.753 16.813 3.127 1.00 0.00 ? ? ? ? ? 91 SER A HA 13 ATOM 28965 H HB2 . SER A 1 91 ? 4.958 15.277 4.539 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 13 ATOM 28966 H HB3 . SER A 1 91 ? 4.983 16.941 3.991 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 13 ATOM 28967 H HG . SER A 1 91 ? 4.530 17.267 6.090 1.00 0.00 ? ? ? ? ? 91 SER A HG 13 ATOM 28968 N N . ALA A 1 92 ? 4.946 15.182 1.984 1.00 0.00 ? ? ? ? ? 92 ALA A N 13 ATOM 28969 C CA . ALA A 1 92 ? 5.541 14.445 0.883 1.00 0.00 ? ? ? ? ? 92 ALA A CA 13 ATOM 28970 C C . ALA A 1 92 ? 6.896 13.886 1.323 1.00 0.00 ? ? ? ? ? 92 ALA A C 13 ATOM 28971 O O . ALA A 1 92 ? 7.764 13.627 0.491 1.00 0.00 ? ? ? ? ? 92 ALA A O 13 ATOM 28972 C CB . ALA A 1 92 ? 5.655 15.357 -0.340 1.00 0.00 ? ? ? ? ? 92 ALA A CB 13 ATOM 28973 H H . ALA A 1 92 ? 5.571 15.793 2.471 1.00 0.00 ? ? ? ? ? 92 ALA A H 13 ATOM 28974 H HA . ALA A 1 92 ? 4.876 13.615 0.642 1.00 0.00 ? ? ? ? ? 92 ALA A HA 13 ATOM 28975 H HB1 . ALA A 1 92 ? 6.601 15.896 -0.304 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 13 ATOM 28976 H HB2 . ALA A 1 92 ? 5.615 14.754 -1.247 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 13 ATOM 28977 H HB3 . ALA A 1 92 ? 4.830 16.069 -0.340 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 13 ATOM 28978 N N . GLN A 1 93 ? 7.034 13.716 2.629 1.00 0.00 ? ? ? ? ? 93 GLN A N 13 ATOM 28979 C CA . GLN A 1 93 ? 8.269 13.193 3.189 1.00 0.00 ? ? ? ? ? 93 GLN A CA 13 ATOM 28980 C C . GLN A 1 93 ? 8.041 11.792 3.760 1.00 0.00 ? ? ? ? ? 93 GLN A C 13 ATOM 28981 O O . GLN A 1 93 ? 8.961 10.977 3.799 1.00 0.00 ? ? ? ? ? 93 GLN A O 13 ATOM 28982 C CB . GLN A 1 93 ? 8.829 14.135 4.257 1.00 0.00 ? ? ? ? ? 93 GLN A CB 13 ATOM 28983 C CG . GLN A 1 93 ? 9.453 15.378 3.619 1.00 0.00 ? ? ? ? ? 93 GLN A CG 13 ATOM 28984 C CD . GLN A 1 93 ? 10.975 15.371 3.776 1.00 0.00 ? ? ? ? ? 93 GLN A CD 13 ATOM 28985 O OE1 . GLN A 1 93 ? 11.557 16.187 4.471 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 13 ATOM 28986 N NE2 . GLN A 1 93 ? 11.584 14.405 3.094 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 13 ATOM 28987 H H . GLN A 1 93 ? 6.323 13.929 3.300 1.00 0.00 ? ? ? ? ? 93 GLN A H 13 ATOM 28988 H HA . GLN A 1 93 ? 8.968 13.144 2.354 1.00 0.00 ? ? ? ? ? 93 GLN A HA 13 ATOM 28989 H HB2 . GLN A 1 93 ? 8.033 14.433 4.939 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 13 ATOM 28990 H HB3 . GLN A 1 93 ? 9.579 13.612 4.851 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 13 ATOM 28991 H HG2 . GLN A 1 93 ? 9.193 15.417 2.561 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 13 ATOM 28992 H HG3 . GLN A 1 93 ? 9.040 16.275 4.081 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 13 ATOM 28993 H HE21 . GLN A 1 93 ? 11.047 13.767 2.542 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 13 ATOM 28994 H HE22 . GLN A 1 93 ? 12.579 14.318 3.132 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 13 ATOM 28995 N N . ASP A 1 94 ? 6.810 11.555 4.187 1.00 0.00 ? ? ? ? ? 94 ASP A N 13 ATOM 28996 C CA . ASP A 1 94 ? 6.449 10.266 4.753 1.00 0.00 ? ? ? ? ? 94 ASP A CA 13 ATOM 28997 C C . ASP A 1 94 ? 6.485 9.203 3.654 1.00 0.00 ? ? ? ? ? 94 ASP A C 13 ATOM 28998 O O . ASP A 1 94 ? 6.188 9.491 2.496 1.00 0.00 ? ? ? ? ? 94 ASP A O 13 ATOM 28999 C CB . ASP A 1 94 ? 5.034 10.296 5.335 1.00 0.00 ? ? ? ? ? 94 ASP A CB 13 ATOM 29000 C CG . ASP A 1 94 ? 4.325 8.942 5.380 1.00 0.00 ? ? ? ? ? 94 ASP A CG 13 ATOM 29001 O OD1 . ASP A 1 94 ? 3.255 8.840 4.742 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 13 ATOM 29002 O OD2 . ASP A 1 94 ? 4.868 8.039 6.053 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 13 ATOM 29003 H H . ASP A 1 94 ? 6.067 12.223 4.151 1.00 0.00 ? ? ? ? ? 94 ASP A H 13 ATOM 29004 H HA . ASP A 1 94 ? 7.184 10.082 5.536 1.00 0.00 ? ? ? ? ? 94 ASP A HA 13 ATOM 29005 H HB2 . ASP A 1 94 ? 5.082 10.699 6.347 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 13 ATOM 29006 H HB3 . ASP A 1 94 ? 4.430 10.987 4.746 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 13 ATOM 29007 N N . ARG A 1 95 ? 6.852 7.994 4.055 1.00 0.00 ? ? ? ? ? 95 ARG A N 13 ATOM 29008 C CA . ARG A 1 95 ? 6.931 6.886 3.119 1.00 0.00 ? ? ? ? ? 95 ARG A CA 13 ATOM 29009 C C . ARG A 1 95 ? 6.287 5.636 3.720 1.00 0.00 ? ? ? ? ? 95 ARG A C 13 ATOM 29010 O O . ARG A 1 95 ? 6.417 5.381 4.917 1.00 0.00 ? ? ? ? ? 95 ARG A O 13 ATOM 29011 C CB . ARG A 1 95 ? 8.384 6.577 2.753 1.00 0.00 ? ? ? ? ? 95 ARG A CB 13 ATOM 29012 C CG . ARG A 1 95 ? 8.458 5.548 1.623 1.00 0.00 ? ? ? ? ? 95 ARG A CG 13 ATOM 29013 C CD . ARG A 1 95 ? 8.877 6.207 0.307 1.00 0.00 ? ? ? ? ? 95 ARG A CD 13 ATOM 29014 N NE . ARG A 1 95 ? 10.353 6.287 0.229 1.00 0.00 ? ? ? ? ? 95 ARG A NE 13 ATOM 29015 C CZ . ARG A 1 95 ? 11.019 7.063 -0.637 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 13 ATOM 29016 N NH1 . ARG A 1 95 ? 10.345 7.831 -1.503 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 13 ATOM 29017 N NH2 . ARG A 1 95 ? 12.359 7.071 -0.637 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 13 ATOM 29018 H H . ARG A 1 95 ? 7.092 7.768 4.999 1.00 0.00 ? ? ? ? ? 95 ARG A H 13 ATOM 29019 H HA . ARG A 1 95 ? 6.384 7.225 2.239 1.00 0.00 ? ? ? ? ? 95 ARG A HA 13 ATOM 29020 H HB2 . ARG A 1 95 ? 8.889 7.494 2.448 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 13 ATOM 29021 H HB3 . ARG A 1 95 ? 8.912 6.200 3.629 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 13 ATOM 29022 H HG2 . ARG A 1 95 ? 9.170 4.766 1.885 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 13 ATOM 29023 H HG3 . ARG A 1 95 ? 7.487 5.068 1.500 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 13 ATOM 29024 H HD2 . ARG A 1 95 ? 8.491 5.634 -0.535 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 13 ATOM 29025 H HD3 . ARG A 1 95 ? 8.447 7.206 0.238 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 13 ATOM 29026 H HE . ARG A 1 95 ? 10.887 5.725 0.861 1.00 0.00 ? ? ? ? ? 95 ARG A HE 13 ATOM 29027 H HH11 . ARG A 1 95 ? 9.344 7.825 -1.504 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 13 ATOM 29028 H HH12 . ARG A 1 95 ? 10.841 8.411 -2.149 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 13 ATOM 29029 H HH21 . ARG A 1 95 ? 12.862 6.498 0.010 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 13 ATOM 29030 H HH22 . ARG A 1 95 ? 12.856 7.651 -1.283 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 13 ATOM 29031 N N . PHE A 1 96 ? 5.607 4.889 2.863 1.00 0.00 ? ? ? ? ? 96 PHE A N 13 ATOM 29032 C CA . PHE A 1 96 ? 4.942 3.671 3.295 1.00 0.00 ? ? ? ? ? 96 PHE A CA 13 ATOM 29033 C C . PHE A 1 96 ? 5.649 2.434 2.739 1.00 0.00 ? ? ? ? ? 96 PHE A C 13 ATOM 29034 O O . PHE A 1 96 ? 5.642 2.200 1.532 1.00 0.00 ? ? ? ? ? 96 PHE A O 13 ATOM 29035 C CB . PHE A 1 96 ? 3.516 3.720 2.743 1.00 0.00 ? ? ? ? ? 96 PHE A CB 13 ATOM 29036 C CG . PHE A 1 96 ? 2.529 4.478 3.634 1.00 0.00 ? ? ? ? ? 96 PHE A CG 13 ATOM 29037 C CD1 . PHE A 1 96 ? 2.087 3.916 4.791 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 13 ATOM 29038 C CD2 . PHE A 1 96 ? 2.095 5.714 3.268 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 13 ATOM 29039 C CE1 . PHE A 1 96 ? 1.172 4.620 5.617 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 13 ATOM 29040 C CE2 . PHE A 1 96 ? 1.179 6.418 4.095 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 13 ATOM 29041 C CZ . PHE A 1 96 ? 0.737 5.856 5.252 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 13 ATOM 29042 H H . PHE A 1 96 ? 5.506 5.104 1.892 1.00 0.00 ? ? ? ? ? 96 PHE A H 13 ATOM 29043 H HA . PHE A 1 96 ? 4.980 3.651 4.384 1.00 0.00 ? ? ? ? ? 96 PHE A HA 13 ATOM 29044 H HB2 . PHE A 1 96 ? 3.534 4.188 1.759 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 13 ATOM 29045 H HB3 . PHE A 1 96 ? 3.156 2.701 2.605 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 13 ATOM 29046 H HD1 . PHE A 1 96 ? 2.436 2.926 5.083 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 13 ATOM 29047 H HD2 . PHE A 1 96 ? 2.449 6.164 2.341 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 13 ATOM 29048 H HE1 . PHE A 1 96 ? 0.817 4.170 6.544 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 13 ATOM 29049 H HE2 . PHE A 1 96 ? 0.830 7.408 3.802 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 13 ATOM 29050 H HZ . PHE A 1 96 ? 0.034 6.396 5.886 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 13 ATOM 29051 N N . LEU A 1 97 ? 6.244 1.673 3.647 1.00 0.00 ? ? ? ? ? 97 LEU A N 13 ATOM 29052 C CA . LEU A 1 97 ? 6.954 0.466 3.263 1.00 0.00 ? ? ? ? ? 97 LEU A CA 13 ATOM 29053 C C . LEU A 1 97 ? 6.063 -0.750 3.524 1.00 0.00 ? ? ? ? ? 97 LEU A C 13 ATOM 29054 O O . LEU A 1 97 ? 5.397 -0.826 4.556 1.00 0.00 ? ? ? ? ? 97 LEU A O 13 ATOM 29055 C CB . LEU A 1 97 ? 8.311 0.396 3.965 1.00 0.00 ? ? ? ? ? 97 LEU A CB 13 ATOM 29056 C CG . LEU A 1 97 ? 9.107 -0.895 3.760 1.00 0.00 ? ? ? ? ? 97 LEU A CG 13 ATOM 29057 C CD1 . LEU A 1 97 ? 9.191 -1.257 2.276 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 13 ATOM 29058 C CD2 . LEU A 1 97 ? 10.491 -0.794 4.405 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 13 ATOM 29059 H H . LEU A 1 97 ? 6.245 1.870 4.627 1.00 0.00 ? ? ? ? ? 97 LEU A H 13 ATOM 29060 H HA . LEU A 1 97 ? 7.148 0.528 2.192 1.00 0.00 ? ? ? ? ? 97 LEU A HA 13 ATOM 29061 H HB2 . LEU A 1 97 ? 8.919 1.233 3.622 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 13 ATOM 29062 H HB3 . LEU A 1 97 ? 8.152 0.535 5.034 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 13 ATOM 29063 H HG . LEU A 1 97 ? 8.578 -1.706 4.260 1.00 0.00 ? ? ? ? ? 97 LEU A HG 13 ATOM 29064 H HD11 . LEU A 1 97 ? 8.522 -2.092 2.068 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 13 ATOM 29065 H HD12 . LEU A 1 97 ? 8.897 -0.397 1.675 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 13 ATOM 29066 H HD13 . LEU A 1 97 ? 10.214 -1.540 2.029 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 13 ATOM 29067 H HD21 . LEU A 1 97 ? 10.426 -1.088 5.452 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 13 ATOM 29068 H HD22 . LEU A 1 97 ? 11.184 -1.455 3.884 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 13 ATOM 29069 H HD23 . LEU A 1 97 ? 10.849 0.234 4.337 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 13 ATOM 29070 N N . ILE A 1 98 ? 6.079 -1.672 2.572 1.00 0.00 ? ? ? ? ? 98 ILE A N 13 ATOM 29071 C CA . ILE A 1 98 ? 5.281 -2.880 2.687 1.00 0.00 ? ? ? ? ? 98 ILE A CA 13 ATOM 29072 C C . ILE A 1 98 ? 6.150 -4.094 2.353 1.00 0.00 ? ? ? ? ? 98 ILE A C 13 ATOM 29073 O O . ILE A 1 98 ? 6.660 -4.210 1.240 1.00 0.00 ? ? ? ? ? 98 ILE A O 13 ATOM 29074 C CB . ILE A 1 98 ? 4.020 -2.773 1.827 1.00 0.00 ? ? ? ? ? 98 ILE A CB 13 ATOM 29075 C CG1 . ILE A 1 98 ? 3.091 -1.675 2.351 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 13 ATOM 29076 C CG2 . ILE A 1 98 ? 3.309 -4.124 1.725 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 13 ATOM 29077 C CD1 . ILE A 1 98 ? 2.679 -0.723 1.227 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 13 ATOM 29078 H H . ILE A 1 98 ? 6.623 -1.602 1.736 1.00 0.00 ? ? ? ? ? 98 ILE A H 13 ATOM 29079 H HA . ILE A 1 98 ? 4.958 -2.961 3.725 1.00 0.00 ? ? ? ? ? 98 ILE A HA 13 ATOM 29080 H HB . ILE A 1 98 ? 4.317 -2.488 0.818 1.00 0.00 ? ? ? ? ? 98 ILE A HB 13 ATOM 29081 H HG12 . ILE A 1 98 ? 2.203 -2.127 2.794 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 13 ATOM 29082 H HG13 . ILE A 1 98 ? 3.592 -1.116 3.141 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 13 ATOM 29083 H HG21 . ILE A 1 98 ? 3.959 -4.839 1.220 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 13 ATOM 29084 H HG22 . ILE A 1 98 ? 3.076 -4.489 2.725 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 13 ATOM 29085 H HG23 . ILE A 1 98 ? 2.387 -4.007 1.156 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 13 ATOM 29086 H HD11 . ILE A 1 98 ? 2.176 0.145 1.653 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 13 ATOM 29087 H HD12 . ILE A 1 98 ? 3.566 -0.398 0.683 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 13 ATOM 29088 H HD13 . ILE A 1 98 ? 2.002 -1.237 0.545 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 13 ATOM 29089 N N . MET A 1 99 ? 6.293 -4.968 3.339 1.00 0.00 ? ? ? ? ? 99 MET A N 13 ATOM 29090 C CA . MET A 1 99 ? 7.092 -6.169 3.164 1.00 0.00 ? ? ? ? ? 99 MET A CA 13 ATOM 29091 C C . MET A 1 99 ? 6.238 -7.325 2.639 1.00 0.00 ? ? ? ? ? 99 MET A C 13 ATOM 29092 O O . MET A 1 99 ? 5.013 -7.294 2.744 1.00 0.00 ? ? ? ? ? 99 MET A O 13 ATOM 29093 C CB . MET A 1 99 ? 7.719 -6.565 4.503 1.00 0.00 ? ? ? ? ? 99 MET A CB 13 ATOM 29094 C CG . MET A 1 99 ? 8.798 -5.564 4.920 1.00 0.00 ? ? ? ? ? 99 MET A CG 13 ATOM 29095 S SD . MET A 1 99 ? 9.952 -6.341 6.038 1.00 0.00 ? ? ? ? ? 99 MET A SD 13 ATOM 29096 C CE . MET A 1 99 ? 8.813 -7.054 7.213 1.00 0.00 ? ? ? ? ? 99 MET A CE 13 ATOM 29097 H H . MET A 1 99 ? 5.875 -4.867 4.242 1.00 0.00 ? ? ? ? ? 99 MET A H 13 ATOM 29098 H HA . MET A 1 99 ? 7.855 -5.909 2.430 1.00 0.00 ? ? ? ? ? 99 MET A HA 13 ATOM 29099 H HB2 . MET A 1 99 ? 6.946 -6.613 5.270 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 13 ATOM 29100 H HB3 . MET A 1 99 ? 8.153 -7.561 4.424 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 13 ATOM 29101 H HG2 . MET A 1 99 ? 9.324 -5.195 4.040 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 13 ATOM 29102 H HG3 . MET A 1 99 ? 8.338 -4.700 5.401 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 13 ATOM 29103 H HE1 . MET A 1 99 ? 9.328 -7.808 7.807 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 13 ATOM 29104 H HE2 . MET A 1 99 ? 8.432 -6.272 7.871 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 13 ATOM 29105 H HE3 . MET A 1 99 ? 7.983 -7.516 6.680 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 13 ATOM 29106 N N . ALA A 1 100 ? 6.918 -8.317 2.084 1.00 0.00 ? ? ? ? ? 100 ALA A N 13 ATOM 29107 C CA . ALA A 1 100 ? 6.237 -9.480 1.542 1.00 0.00 ? ? ? ? ? 100 ALA A CA 13 ATOM 29108 C C . ALA A 1 100 ? 7.248 -10.612 1.344 1.00 0.00 ? ? ? ? ? 100 ALA A C 13 ATOM 29109 O O . ALA A 1 100 ? 8.186 -10.481 0.560 1.00 0.00 ? ? ? ? ? 100 ALA A O 13 ATOM 29110 C CB . ALA A 1 100 ? 5.529 -9.097 0.241 1.00 0.00 ? ? ? ? ? 100 ALA A CB 13 ATOM 29111 H H . ALA A 1 100 ? 7.915 -8.334 2.002 1.00 0.00 ? ? ? ? ? 100 ALA A H 13 ATOM 29112 H HA . ALA A 1 100 ? 5.489 -9.795 2.269 1.00 0.00 ? ? ? ? ? 100 ALA A HA 13 ATOM 29113 H HB1 . ALA A 1 100 ? 4.552 -9.579 0.203 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 13 ATOM 29114 H HB2 . ALA A 1 100 ? 5.402 -8.015 0.201 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 13 ATOM 29115 H HB3 . ALA A 1 100 ? 6.129 -9.424 -0.609 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 13 ATOM 29116 N N . ALA A 1 101 ? 7.022 -11.697 2.069 1.00 0.00 ? ? ? ? ? 101 ALA A N 13 ATOM 29117 C CA . ALA A 1 101 ? 7.901 -12.851 1.984 1.00 0.00 ? ? ? ? ? 101 ALA A CA 13 ATOM 29118 C C . ALA A 1 101 ? 7.069 -14.100 1.688 1.00 0.00 ? ? ? ? ? 101 ALA A C 13 ATOM 29119 O O . ALA A 1 101 ? 6.039 -14.329 2.320 1.00 0.00 ? ? ? ? ? 101 ALA A O 13 ATOM 29120 C CB . ALA A 1 101 ? 8.703 -12.979 3.280 1.00 0.00 ? ? ? ? ? 101 ALA A CB 13 ATOM 29121 H H . ALA A 1 101 ? 6.256 -11.796 2.705 1.00 0.00 ? ? ? ? ? 101 ALA A H 13 ATOM 29122 H HA . ALA A 1 101 ? 8.592 -12.681 1.159 1.00 0.00 ? ? ? ? ? 101 ALA A HA 13 ATOM 29123 H HB1 . ALA A 1 101 ? 8.023 -12.960 4.132 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 13 ATOM 29124 H HB2 . ALA A 1 101 ? 9.253 -13.920 3.276 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 13 ATOM 29125 H HB3 . ALA A 1 101 ? 9.405 -12.148 3.357 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 13 ATOM 29126 N N . GLU A 1 102 ? 7.546 -14.876 0.725 1.00 0.00 ? ? ? ? ? 102 GLU A N 13 ATOM 29127 C CA . GLU A 1 102 ? 6.859 -16.096 0.337 1.00 0.00 ? ? ? ? ? 102 GLU A CA 13 ATOM 29128 C C . GLU A 1 102 ? 6.964 -17.141 1.450 1.00 0.00 ? ? ? ? ? 102 GLU A C 13 ATOM 29129 O O . GLU A 1 102 ? 8.045 -17.664 1.715 1.00 0.00 ? ? ? ? ? 102 GLU A O 13 ATOM 29130 C CB . GLU A 1 102 ? 7.412 -16.641 -0.981 1.00 0.00 ? ? ? ? ? 102 GLU A CB 13 ATOM 29131 C CG . GLU A 1 102 ? 6.281 -17.101 -1.902 1.00 0.00 ? ? ? ? ? 102 GLU A CG 13 ATOM 29132 C CD . GLU A 1 102 ? 6.738 -18.252 -2.801 1.00 0.00 ? ? ? ? ? 102 GLU A CD 13 ATOM 29133 O OE1 . GLU A 1 102 ? 6.550 -18.122 -4.029 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 13 ATOM 29134 O OE2 . GLU A 1 102 ? 7.266 -19.235 -2.238 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 13 ATOM 29135 H H . GLU A 1 102 ? 8.384 -14.682 0.215 1.00 0.00 ? ? ? ? ? 102 GLU A H 13 ATOM 29136 H HA . GLU A 1 102 ? 5.817 -15.809 0.196 1.00 0.00 ? ? ? ? ? 102 GLU A HA 13 ATOM 29137 H HB2 . GLU A 1 102 ? 8.001 -15.871 -1.479 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 13 ATOM 29138 H HB3 . GLU A 1 102 ? 8.084 -17.476 -0.780 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 13 ATOM 29139 H HG2 . GLU A 1 102 ? 5.427 -17.420 -1.304 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 13 ATOM 29140 H HG3 . GLU A 1 102 ? 5.945 -16.266 -2.517 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 13 ATOM 29141 N N . MET A 1 103 ? 5.825 -17.413 2.071 1.00 0.00 ? ? ? ? ? 103 MET A N 13 ATOM 29142 C CA . MET A 1 103 ? 5.775 -18.386 3.149 1.00 0.00 ? ? ? ? ? 103 MET A CA 13 ATOM 29143 C C . MET A 1 103 ? 5.594 -19.803 2.601 1.00 0.00 ? ? ? ? ? 103 MET A C 13 ATOM 29144 O O . MET A 1 103 ? 5.359 -19.985 1.408 1.00 0.00 ? ? ? ? ? 103 MET A O 13 ATOM 29145 C CB . MET A 1 103 ? 4.615 -18.049 4.088 1.00 0.00 ? ? ? ? ? 103 MET A CB 13 ATOM 29146 C CG . MET A 1 103 ? 5.124 -17.398 5.376 1.00 0.00 ? ? ? ? ? 103 MET A CG 13 ATOM 29147 S SD . MET A 1 103 ? 5.027 -18.562 6.727 1.00 0.00 ? ? ? ? ? 103 MET A SD 13 ATOM 29148 C CE . MET A 1 103 ? 3.596 -17.926 7.582 1.00 0.00 ? ? ? ? ? 103 MET A CE 13 ATOM 29149 H H . MET A 1 103 ? 4.950 -16.982 1.849 1.00 0.00 ? ? ? ? ? 103 MET A H 13 ATOM 29150 H HA . MET A 1 103 ? 6.735 -18.306 3.660 1.00 0.00 ? ? ? ? ? 103 MET A HA 13 ATOM 29151 H HB2 . MET A 1 103 ? 3.921 -17.375 3.586 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 13 ATOM 29152 H HB3 . MET A 1 103 ? 4.062 -18.956 4.328 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 13 ATOM 29153 H HG2 . MET A 1 103 ? 6.153 -17.066 5.244 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 13 ATOM 29154 H HG3 . MET A 1 103 ? 4.530 -16.513 5.606 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 13 ATOM 29155 H HE1 . MET A 1 103 ? 3.703 -18.106 8.652 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 13 ATOM 29156 H HE2 . MET A 1 103 ? 3.510 -16.855 7.401 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 13 ATOM 29157 H HE3 . MET A 1 103 ? 2.701 -18.430 7.217 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 13 ATOM 29158 N N . GLU A 1 104 ? 5.710 -20.770 3.500 1.00 0.00 ? ? ? ? ? 104 GLU A N 13 ATOM 29159 C CA . GLU A 1 104 ? 5.561 -22.164 3.121 1.00 0.00 ? ? ? ? ? 104 GLU A CA 13 ATOM 29160 C C . GLU A 1 104 ? 4.102 -22.469 2.778 1.00 0.00 ? ? ? ? ? 104 GLU A C 13 ATOM 29161 O O . GLU A 1 104 ? 3.415 -21.641 2.182 1.00 0.00 ? ? ? ? ? 104 GLU A O 13 ATOM 29162 C CB . GLU A 1 104 ? 6.069 -23.090 4.228 1.00 0.00 ? ? ? ? ? 104 GLU A CB 13 ATOM 29163 C CG . GLU A 1 104 ? 7.340 -22.531 4.871 1.00 0.00 ? ? ? ? ? 104 GLU A CG 13 ATOM 29164 C CD . GLU A 1 104 ? 8.315 -23.655 5.226 1.00 0.00 ? ? ? ? ? 104 GLU A CD 13 ATOM 29165 O OE1 . GLU A 1 104 ? 7.942 -24.477 6.091 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 13 ATOM 29166 O OE2 . GLU A 1 104 ? 9.411 -23.667 4.626 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 13 ATOM 29167 H H . GLU A 1 104 ? 5.901 -20.613 4.469 1.00 0.00 ? ? ? ? ? 104 GLU A H 13 ATOM 29168 H HA . GLU A 1 104 ? 6.184 -22.292 2.235 1.00 0.00 ? ? ? ? ? 104 GLU A HA 13 ATOM 29169 H HB2 . GLU A 1 104 ? 5.297 -23.212 4.988 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 13 ATOM 29170 H HB3 . GLU A 1 104 ? 6.270 -24.079 3.817 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 13 ATOM 29171 H HG2 . GLU A 1 104 ? 7.820 -21.831 4.186 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 13 ATOM 29172 H HG3 . GLU A 1 104 ? 7.082 -21.971 5.769 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 13 ATOM 29173 N N . GLN A 1 105 ? 3.671 -23.659 3.170 1.00 0.00 ? ? ? ? ? 105 GLN A N 13 ATOM 29174 C CA . GLN A 1 105 ? 2.305 -24.083 2.912 1.00 0.00 ? ? ? ? ? 105 GLN A CA 13 ATOM 29175 C C . GLN A 1 105 ? 1.341 -23.382 3.871 1.00 0.00 ? ? ? ? ? 105 GLN A C 13 ATOM 29176 O O . GLN A 1 105 ? 1.650 -22.313 4.395 1.00 0.00 ? ? ? ? ? 105 GLN A O 13 ATOM 29177 C CB . GLN A 1 105 ? 2.174 -25.604 3.018 1.00 0.00 ? ? ? ? ? 105 GLN A CB 13 ATOM 29178 C CG . GLN A 1 105 ? 2.272 -26.063 4.474 1.00 0.00 ? ? ? ? ? 105 GLN A CG 13 ATOM 29179 C CD . GLN A 1 105 ? 3.090 -27.350 4.590 1.00 0.00 ? ? ? ? ? 105 GLN A CD 13 ATOM 29180 O OE1 . GLN A 1 105 ? 2.982 -28.259 3.783 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 13 ATOM 29181 N NE2 . GLN A 1 105 ? 3.911 -27.377 5.635 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 13 ATOM 29182 H H . GLN A 1 105 ? 4.236 -24.327 3.655 1.00 0.00 ? ? ? ? ? 105 GLN A H 13 ATOM 29183 H HA . GLN A 1 105 ? 2.096 -23.777 1.887 1.00 0.00 ? ? ? ? ? 105 GLN A HA 13 ATOM 29184 H HB2 . GLN A 1 105 ? 1.220 -25.920 2.596 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 13 ATOM 29185 H HB3 . GLN A 1 105 ? 2.957 -26.082 2.429 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 13 ATOM 29186 H HG2 . GLN A 1 105 ? 2.733 -25.279 5.076 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 13 ATOM 29187 H HG3 . GLN A 1 105 ? 1.272 -26.226 4.876 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 13 ATOM 29188 H HE21 . GLN A 1 105 ? 3.951 -26.597 6.260 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 13 ATOM 29189 H HE22 . GLN A 1 105 ? 4.489 -28.178 5.797 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 13 ATOM 29190 N N . SER A 1 106 ? 0.193 -24.012 4.070 1.00 0.00 ? ? ? ? ? 106 SER A N 13 ATOM 29191 C CA . SER A 1 106 ? -0.818 -23.461 4.957 1.00 0.00 ? ? ? ? ? 106 SER A CA 13 ATOM 29192 C C . SER A 1 106 ? -0.218 -23.206 6.341 1.00 0.00 ? ? ? ? ? 106 SER A C 13 ATOM 29193 O O . SER A 1 106 ? 0.108 -24.146 7.063 1.00 0.00 ? ? ? ? ? 106 SER A O 13 ATOM 29194 C CB . SER A 1 106 ? -2.024 -24.397 5.066 1.00 0.00 ? ? ? ? ? 106 SER A CB 13 ATOM 29195 O OG . SER A 1 106 ? -2.880 -24.299 3.931 1.00 0.00 ? ? ? ? ? 106 SER A OG 13 ATOM 29196 H H . SER A 1 106 ? -0.050 -24.881 3.640 1.00 0.00 ? ? ? ? ? 106 SER A H 13 ATOM 29197 H HA . SER A 1 106 ? -1.127 -22.523 4.495 1.00 0.00 ? ? ? ? ? 106 SER A HA 13 ATOM 29198 H HB2 . SER A 1 106 ? -1.677 -25.425 5.170 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 13 ATOM 29199 H HB3 . SER A 1 106 ? -2.588 -24.158 5.967 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 13 ATOM 29200 H HG . SER A 1 106 ? -2.356 -24.003 3.132 1.00 0.00 ? ? ? ? ? 106 SER A HG 13 ATOM 29201 N N . SER A 1 107 ? -0.090 -21.928 6.669 1.00 0.00 ? ? ? ? ? 107 SER A N 13 ATOM 29202 C CA . SER A 1 107 ? 0.465 -21.538 7.953 1.00 0.00 ? ? ? ? ? 107 SER A CA 13 ATOM 29203 C C . SER A 1 107 ? -0.621 -20.897 8.820 1.00 0.00 ? ? ? ? ? 107 SER A C 13 ATOM 29204 O O . SER A 1 107 ? -1.625 -20.410 8.303 1.00 0.00 ? ? ? ? ? 107 SER A O 13 ATOM 29205 C CB . SER A 1 107 ? 1.639 -20.573 7.775 1.00 0.00 ? ? ? ? ? 107 SER A CB 13 ATOM 29206 O OG . SER A 1 107 ? 2.889 -21.193 8.067 1.00 0.00 ? ? ? ? ? 107 SER A OG 13 ATOM 29207 H H . SER A 1 107 ? -0.358 -21.169 6.075 1.00 0.00 ? ? ? ? ? 107 SER A H 13 ATOM 29208 H HA . SER A 1 107 ? 0.821 -22.462 8.407 1.00 0.00 ? ? ? ? ? 107 SER A HA 13 ATOM 29209 H HB2 . SER A 1 107 ? 1.650 -20.200 6.751 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 13 ATOM 29210 H HB3 . SER A 1 107 ? 1.502 -19.710 8.427 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 13 ATOM 29211 H HG . SER A 1 107 ? 2.794 -21.797 8.859 1.00 0.00 ? ? ? ? ? 107 SER A HG 13 ATOM 29212 N N . GLY A 1 108 ? -0.382 -20.919 10.123 1.00 0.00 ? ? ? ? ? 108 GLY A N 13 ATOM 29213 C CA . GLY A 1 108 ? -1.328 -20.346 11.066 1.00 0.00 ? ? ? ? ? 108 GLY A CA 13 ATOM 29214 C C . GLY A 1 108 ? -1.568 -18.864 10.771 1.00 0.00 ? ? ? ? ? 108 GLY A C 13 ATOM 29215 O O . GLY A 1 108 ? -2.540 -18.282 11.250 1.00 0.00 ? ? ? ? ? 108 GLY A O 13 ATOM 29216 H H . GLY A 1 108 ? 0.437 -21.317 10.535 1.00 0.00 ? ? ? ? ? 108 GLY A H 13 ATOM 29217 H HA2 . GLY A 1 108 ? -2.272 -20.889 11.015 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 13 ATOM 29218 H HA3 . GLY A 1 108 ? -0.949 -20.461 12.082 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 13 ATOM 29219 N N . THR A 1 109 ? -0.667 -18.297 9.983 1.00 0.00 ? ? ? ? ? 109 THR A N 13 ATOM 29220 C CA . THR A 1 109 ? -0.769 -16.895 9.617 1.00 0.00 ? ? ? ? ? 109 THR A CA 13 ATOM 29221 C C . THR A 1 109 ? -1.295 -16.073 10.796 1.00 0.00 ? ? ? ? ? 109 THR A C 13 ATOM 29222 O O . THR A 1 109 ? -2.246 -15.308 10.649 1.00 0.00 ? ? ? ? ? 109 THR A O 13 ATOM 29223 C CB . THR A 1 109 ? -1.645 -16.794 8.368 1.00 0.00 ? ? ? ? ? 109 THR A CB 13 ATOM 29224 O OG1 . THR A 1 109 ? -2.841 -17.480 8.726 1.00 0.00 ? ? ? ? ? 109 THR A OG1 13 ATOM 29225 C CG2 . THR A 1 109 ? -1.088 -17.604 7.195 1.00 0.00 ? ? ? ? ? 109 THR A CG2 13 ATOM 29226 H H . THR A 1 109 ? 0.120 -18.778 9.597 1.00 0.00 ? ? ? ? ? 109 THR A H 13 ATOM 29227 H HA . THR A 1 109 ? 0.232 -16.525 9.391 1.00 0.00 ? ? ? ? ? 109 THR A HA 13 ATOM 29228 H HB . THR A 1 109 ? -1.800 -15.753 8.084 1.00 0.00 ? ? ? ? ? 109 THR A HB 13 ATOM 29229 H HG1 . THR A 1 109 ? -2.688 -18.468 8.704 1.00 0.00 ? ? ? ? ? 109 THR A HG1 13 ATOM 29230 H HG21 . THR A 1 109 ? -1.895 -18.170 6.729 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 13 ATOM 29231 H HG22 . THR A 1 109 ? -0.649 -16.927 6.462 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 13 ATOM 29232 H HG23 . THR A 1 109 ? -0.324 -18.291 7.558 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 13 ATOM 29233 N N . GLY A 1 110 ? -0.652 -16.260 11.940 1.00 0.00 ? ? ? ? ? 110 GLY A N 13 ATOM 29234 C CA . GLY A 1 110 ? -1.043 -15.546 13.143 1.00 0.00 ? ? ? ? ? 110 GLY A CA 13 ATOM 29235 C C . GLY A 1 110 ? 0.070 -14.605 13.609 1.00 0.00 ? ? ? ? ? 110 GLY A C 13 ATOM 29236 O O . GLY A 1 110 ? 1.045 -14.389 12.892 1.00 0.00 ? ? ? ? ? 110 GLY A O 13 ATOM 29237 H H . GLY A 1 110 ? 0.121 -16.884 12.051 1.00 0.00 ? ? ? ? ? 110 GLY A H 13 ATOM 29238 H HA2 . GLY A 1 110 ? -1.951 -14.974 12.952 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 13 ATOM 29239 H HA3 . GLY A 1 110 ? -1.276 -16.259 13.934 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 13 ATOM 29240 N N . PRO A 1 111 ? -0.118 -14.058 14.840 1.00 0.00 ? ? ? ? ? 111 PRO A N 13 ATOM 29241 C CA . PRO A 1 111 ? 0.859 -13.145 15.409 1.00 0.00 ? ? ? ? ? 111 PRO A CA 13 ATOM 29242 C C . PRO A 1 111 ? 2.097 -13.901 15.897 1.00 0.00 ? ? ? ? ? 111 PRO A C 13 ATOM 29243 O O . PRO A 1 111 ? 3.144 -13.300 16.129 1.00 0.00 ? ? ? ? ? 111 PRO A O 13 ATOM 29244 C CB . PRO A 1 111 ? 0.122 -12.428 16.529 1.00 0.00 ? ? ? ? ? 111 PRO A CB 13 ATOM 29245 C CG . PRO A 1 111 ? -1.090 -13.289 16.848 1.00 0.00 ? ? ? ? ? 111 PRO A CG 13 ATOM 29246 C CD . PRO A 1 111 ? -1.261 -14.291 15.718 1.00 0.00 ? ? ? ? ? 111 PRO A CD 13 ATOM 29247 H HA . PRO A 1 111 ? 1.186 -12.507 14.712 1.00 0.00 ? ? ? ? ? 111 PRO A HA 13 ATOM 29248 H HB2 . PRO A 1 111 ? 0.759 -12.312 17.405 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 13 ATOM 29249 H HB3 . PRO A 1 111 ? -0.181 -11.428 16.219 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 13 ATOM 29250 H HG2 . PRO A 1 111 ? -0.952 -13.805 17.798 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 13 ATOM 29251 H HG3 . PRO A 1 111 ? -1.982 -12.671 16.948 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 13 ATOM 29252 H HD2 . PRO A 1 111 ? -1.269 -15.314 16.093 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 13 ATOM 29253 H HD3 . PRO A 1 111 ? -2.202 -14.138 15.191 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 13 ATOM 29254 N N . ALA A 1 112 ? 1.935 -15.209 16.038 1.00 0.00 ? ? ? ? ? 112 ALA A N 13 ATOM 29255 C CA . ALA A 1 112 ? 3.026 -16.053 16.494 1.00 0.00 ? ? ? ? ? 112 ALA A CA 13 ATOM 29256 C C . ALA A 1 112 ? 3.793 -16.586 15.282 1.00 0.00 ? ? ? ? ? 112 ALA A C 13 ATOM 29257 O O . ALA A 1 112 ? 4.910 -16.150 15.010 1.00 0.00 ? ? ? ? ? 112 ALA A O 13 ATOM 29258 C CB . ALA A 1 112 ? 2.470 -17.176 17.372 1.00 0.00 ? ? ? ? ? 112 ALA A CB 13 ATOM 29259 H H . ALA A 1 112 ? 1.079 -15.690 15.847 1.00 0.00 ? ? ? ? ? 112 ALA A H 13 ATOM 29260 H HA . ALA A 1 112 ? 3.694 -15.436 17.094 1.00 0.00 ? ? ? ? ? 112 ALA A HA 13 ATOM 29261 H HB1 . ALA A 1 112 ? 3.287 -17.653 17.913 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 13 ATOM 29262 H HB2 . ALA A 1 112 ? 1.756 -16.761 18.084 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 13 ATOM 29263 H HB3 . ALA A 1 112 ? 1.970 -17.914 16.745 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 13 ATOM 29264 N N . GLU A 1 113 ? 3.162 -17.521 14.587 1.00 0.00 ? ? ? ? ? 113 GLU A N 13 ATOM 29265 C CA . GLU A 1 113 ? 3.771 -18.118 13.411 1.00 0.00 ? ? ? ? ? 113 GLU A CA 13 ATOM 29266 C C . GLU A 1 113 ? 4.527 -17.057 12.608 1.00 0.00 ? ? ? ? ? 113 GLU A C 13 ATOM 29267 O O . GLU A 1 113 ? 5.654 -17.288 12.174 1.00 0.00 ? ? ? ? ? 113 GLU A O 13 ATOM 29268 C CB . GLU A 1 113 ? 2.722 -18.817 12.544 1.00 0.00 ? ? ? ? ? 113 GLU A CB 13 ATOM 29269 C CG . GLU A 1 113 ? 2.319 -20.163 13.149 1.00 0.00 ? ? ? ? ? 113 GLU A CG 13 ATOM 29270 C CD . GLU A 1 113 ? 2.817 -21.323 12.284 1.00 0.00 ? ? ? ? ? 113 GLU A CD 13 ATOM 29271 O OE1 . GLU A 1 113 ? 1.951 -22.002 11.691 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 13 ATOM 29272 O OE2 . GLU A 1 113 ? 4.053 -21.505 12.236 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 13 ATOM 29273 H H . GLU A 1 113 ? 2.253 -17.870 14.815 1.00 0.00 ? ? ? ? ? 113 GLU A H 13 ATOM 29274 H HA . GLU A 1 113 ? 4.471 -18.861 13.792 1.00 0.00 ? ? ? ? ? 113 GLU A HA 13 ATOM 29275 H HB2 . GLU A 1 113 ? 1.842 -18.180 12.448 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 13 ATOM 29276 H HB3 . GLU A 1 113 ? 3.116 -18.968 11.539 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 13 ATOM 29277 H HG2 . GLU A 1 113 ? 2.731 -20.252 14.154 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 13 ATOM 29278 H HG3 . GLU A 1 113 ? 1.235 -20.215 13.242 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 13 ATOM 29279 N N . LEU A 1 114 ? 3.875 -15.916 12.435 1.00 0.00 ? ? ? ? ? 114 LEU A N 13 ATOM 29280 C CA . LEU A 1 114 ? 4.471 -14.819 11.692 1.00 0.00 ? ? ? ? ? 114 LEU A CA 13 ATOM 29281 C C . LEU A 1 114 ? 5.739 -14.353 12.409 1.00 0.00 ? ? ? ? ? 114 LEU A C 13 ATOM 29282 O O . LEU A 1 114 ? 6.841 -14.479 11.876 1.00 0.00 ? ? ? ? ? 114 LEU A O 13 ATOM 29283 C CB . LEU A 1 114 ? 3.447 -13.705 11.467 1.00 0.00 ? ? ? ? ? 114 LEU A CB 13 ATOM 29284 C CG . LEU A 1 114 ? 2.295 -14.036 10.515 1.00 0.00 ? ? ? ? ? 114 LEU A CG 13 ATOM 29285 C CD1 . LEU A 1 114 ? 1.246 -12.923 10.518 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 13 ATOM 29286 C CD2 . LEU A 1 114 ? 2.815 -14.330 9.106 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 13 ATOM 29287 H H . LEU A 1 114 ? 2.958 -15.737 12.791 1.00 0.00 ? ? ? ? ? 114 LEU A H 13 ATOM 29288 H HA . LEU A 1 114 ? 4.751 -15.203 10.711 1.00 0.00 ? ? ? ? ? 114 LEU A HA 13 ATOM 29289 H HB2 . LEU A 1 114 ? 3.025 -13.426 12.432 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 13 ATOM 29290 H HB3 . LEU A 1 114 ? 3.970 -12.830 11.082 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 13 ATOM 29291 H HG . LEU A 1 114 ? 1.805 -14.941 10.873 1.00 0.00 ? ? ? ? ? 114 LEU A HG 13 ATOM 29292 H HD11 . LEU A 1 114 ? 1.300 -12.370 9.580 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 13 ATOM 29293 H HD12 . LEU A 1 114 ? 0.253 -13.360 10.625 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 13 ATOM 29294 H HD13 . LEU A 1 114 ? 1.436 -12.245 11.350 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 13 ATOM 29295 H HD21 . LEU A 1 114 ? 3.905 -14.357 9.120 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 13 ATOM 29296 H HD22 . LEU A 1 114 ? 2.432 -15.294 8.772 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 13 ATOM 29297 H HD23 . LEU A 1 114 ? 2.479 -13.549 8.425 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 13 ATOM 29298 N N . SER A 1 115 ? 5.542 -13.823 13.608 1.00 0.00 ? ? ? ? ? 115 SER A N 13 ATOM 29299 C CA . SER A 1 115 ? 6.656 -13.338 14.404 1.00 0.00 ? ? ? ? ? 115 SER A CA 13 ATOM 29300 C C . SER A 1 115 ? 7.862 -14.264 14.238 1.00 0.00 ? ? ? ? ? 115 SER A C 13 ATOM 29301 O O . SER A 1 115 ? 9.006 -13.814 14.283 1.00 0.00 ? ? ? ? ? 115 SER A O 13 ATOM 29302 C CB . SER A 1 115 ? 6.271 -13.228 15.881 1.00 0.00 ? ? ? ? ? 115 SER A CB 13 ATOM 29303 O OG . SER A 1 115 ? 6.211 -11.873 16.318 1.00 0.00 ? ? ? ? ? 115 SER A OG 13 ATOM 29304 H H . SER A 1 115 ? 4.643 -13.725 14.034 1.00 0.00 ? ? ? ? ? 115 SER A H 13 ATOM 29305 H HA . SER A 1 115 ? 6.879 -12.345 14.013 1.00 0.00 ? ? ? ? ? 115 SER A HA 13 ATOM 29306 H HB2 . SER A 1 115 ? 5.303 -13.703 16.039 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 13 ATOM 29307 H HB3 . SER A 1 115 ? 6.996 -13.772 16.486 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 13 ATOM 29308 H HG . SER A 1 115 ? 5.416 -11.739 16.910 1.00 0.00 ? ? ? ? ? 115 SER A HG 13 ATOM 29309 N N . GLN A 1 116 ? 7.565 -15.541 14.048 1.00 0.00 ? ? ? ? ? 116 GLN A N 13 ATOM 29310 C CA . GLN A 1 116 ? 8.611 -16.535 13.875 1.00 0.00 ? ? ? ? ? 116 GLN A CA 13 ATOM 29311 C C . GLN A 1 116 ? 9.192 -16.453 12.462 1.00 0.00 ? ? ? ? ? 116 GLN A C 13 ATOM 29312 O O . GLN A 1 116 ? 10.396 -16.267 12.292 1.00 0.00 ? ? ? ? ? 116 GLN A O 13 ATOM 29313 C CB . GLN A 1 116 ? 8.085 -17.941 14.170 1.00 0.00 ? ? ? ? ? 116 GLN A CB 13 ATOM 29314 C CG . GLN A 1 116 ? 7.499 -18.023 15.581 1.00 0.00 ? ? ? ? ? 116 GLN A CG 13 ATOM 29315 C CD . GLN A 1 116 ? 8.343 -18.936 16.473 1.00 0.00 ? ? ? ? ? 116 GLN A CD 13 ATOM 29316 O OE1 . GLN A 1 116 ? 9.561 -18.872 16.495 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 13 ATOM 29317 N NE2 . GLN A 1 116 ? 7.629 -19.786 17.205 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 13 ATOM 29318 H H . GLN A 1 116 ? 6.632 -15.899 14.013 1.00 0.00 ? ? ? ? ? 116 GLN A H 13 ATOM 29319 H HA . GLN A 1 116 ? 9.377 -16.279 14.606 1.00 0.00 ? ? ? ? ? 116 GLN A HA 13 ATOM 29320 H HB2 . GLN A 1 116 ? 7.321 -18.209 13.440 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 13 ATOM 29321 H HB3 . GLN A 1 116 ? 8.893 -18.665 14.066 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 13 ATOM 29322 H HG2 . GLN A 1 116 ? 7.452 -17.025 16.017 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 13 ATOM 29323 H HG3 . GLN A 1 116 ? 6.477 -18.398 15.534 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 13 ATOM 29324 H HE21 . GLN A 1 116 ? 6.632 -19.787 17.140 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 13 ATOM 29325 H HE22 . GLN A 1 116 ? 8.091 -20.425 17.821 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 13 ATOM 29326 N N . PHE A 1 117 ? 8.309 -16.594 11.484 1.00 0.00 ? ? ? ? ? 117 PHE A N 13 ATOM 29327 C CA . PHE A 1 117 ? 8.719 -16.538 10.091 1.00 0.00 ? ? ? ? ? 117 PHE A CA 13 ATOM 29328 C C . PHE A 1 117 ? 9.476 -15.242 9.794 1.00 0.00 ? ? ? ? ? 117 PHE A C 13 ATOM 29329 O O . PHE A 1 117 ? 10.409 -15.232 8.993 1.00 0.00 ? ? ? ? ? 117 PHE A O 13 ATOM 29330 C CB . PHE A 1 117 ? 7.444 -16.575 9.247 1.00 0.00 ? ? ? ? ? 117 PHE A CB 13 ATOM 29331 C CG . PHE A 1 117 ? 7.673 -16.295 7.760 1.00 0.00 ? ? ? ? ? 117 PHE A CG 13 ATOM 29332 C CD1 . PHE A 1 117 ? 8.454 -17.130 7.024 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 13 ATOM 29333 C CD2 . PHE A 1 117 ? 7.096 -15.212 7.176 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 13 ATOM 29334 C CE1 . PHE A 1 117 ? 8.667 -16.870 5.644 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 13 ATOM 29335 C CE2 . PHE A 1 117 ? 7.309 -14.952 5.796 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 13 ATOM 29336 C CZ . PHE A 1 117 ? 8.090 -15.786 5.059 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 13 ATOM 29337 H H . PHE A 1 117 ? 7.331 -16.745 11.630 1.00 0.00 ? ? ? ? ? 117 PHE A H 13 ATOM 29338 H HA . PHE A 1 117 ? 9.377 -17.389 9.913 1.00 0.00 ? ? ? ? ? 117 PHE A HA 13 ATOM 29339 H HB2 . PHE A 1 117 ? 6.978 -17.555 9.354 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 13 ATOM 29340 H HB3 . PHE A 1 117 ? 6.739 -15.843 9.640 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 13 ATOM 29341 H HD1 . PHE A 1 117 ? 8.917 -17.999 7.492 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 13 ATOM 29342 H HD2 . PHE A 1 117 ? 6.470 -14.543 7.766 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 13 ATOM 29343 H HE1 . PHE A 1 117 ? 9.293 -17.539 5.054 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 13 ATOM 29344 H HE2 . PHE A 1 117 ? 6.846 -14.083 5.327 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 13 ATOM 29345 H HZ . PHE A 1 117 ? 8.253 -15.587 4.000 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 13 ATOM 29346 N N . TRP A 1 118 ? 9.044 -14.178 10.456 1.00 0.00 ? ? ? ? ? 118 TRP A N 13 ATOM 29347 C CA . TRP A 1 118 ? 9.669 -12.879 10.273 1.00 0.00 ? ? ? ? ? 118 TRP A CA 13 ATOM 29348 C C . TRP A 1 118 ? 11.033 -12.908 10.966 1.00 0.00 ? ? ? ? ? 118 TRP A C 13 ATOM 29349 O O . TRP A 1 118 ? 11.885 -12.061 10.703 1.00 0.00 ? ? ? ? ? 118 TRP A O 13 ATOM 29350 C CB . TRP A 1 118 ? 8.762 -11.758 10.785 1.00 0.00 ? ? ? ? ? 118 TRP A CB 13 ATOM 29351 C CG . TRP A 1 118 ? 7.620 -11.397 9.832 1.00 0.00 ? ? ? ? ? 118 TRP A CG 13 ATOM 29352 C CD1 . TRP A 1 118 ? 6.305 -11.571 10.018 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 13 ATOM 29353 C CD2 . TRP A 1 118 ? 7.747 -10.790 8.529 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 13 ATOM 29354 N NE1 . TRP A 1 118 ? 5.577 -11.123 8.935 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 13 ATOM 29355 C CE2 . TRP A 1 118 ? 6.482 -10.633 8.001 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 13 ATOM 29356 C CE3 . TRP A 1 118 ? 8.892 -10.387 7.820 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 13 ATOM 29357 C CZ2 . TRP A 1 118 ? 6.242 -10.070 6.741 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 13 ATOM 29358 C CZ3 . TRP A 1 118 ? 8.636 -9.827 6.563 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 13 ATOM 29359 C CH2 . TRP A 1 118 ? 7.368 -9.662 6.017 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 13 ATOM 29360 H H . TRP A 1 118 ? 8.285 -14.194 11.106 1.00 0.00 ? ? ? ? ? 118 TRP A H 13 ATOM 29361 H HA . TRP A 1 118 ? 9.798 -12.719 9.203 1.00 0.00 ? ? ? ? ? 118 TRP A HA 13 ATOM 29362 H HB2 . TRP A 1 118 ? 8.341 -12.055 11.745 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 13 ATOM 29363 H HB3 . TRP A 1 118 ? 9.367 -10.868 10.964 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 13 ATOM 29364 H HD1 . TRP A 1 118 ? 5.865 -12.012 10.913 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 13 ATOM 29365 H HE1 . TRP A 1 118 ? 4.492 -11.148 8.831 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 13 ATOM 29366 H HE3 . TRP A 1 118 ? 9.902 -10.501 8.216 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 13 ATOM 29367 H HZ2 . TRP A 1 118 ? 5.233 -9.957 6.346 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 13 ATOM 29368 H HZ3 . TRP A 1 118 ? 9.490 -9.498 5.971 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 13 ATOM 29369 H HH2 . TRP A 1 118 ? 7.252 -9.216 5.029 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 13 ATOM 29370 N N . LYS A 1 119 ? 11.196 -13.892 11.839 1.00 0.00 ? ? ? ? ? 119 LYS A N 13 ATOM 29371 C CA . LYS A 1 119 ? 12.442 -14.042 12.572 1.00 0.00 ? ? ? ? ? 119 LYS A CA 13 ATOM 29372 C C . LYS A 1 119 ? 13.369 -14.987 11.805 1.00 0.00 ? ? ? ? ? 119 LYS A C 13 ATOM 29373 O O . LYS A 1 119 ? 14.586 -14.945 11.978 1.00 0.00 ? ? ? ? ? 119 LYS A O 13 ATOM 29374 C CB . LYS A 1 119 ? 12.167 -14.484 14.010 1.00 0.00 ? ? ? ? ? 119 LYS A CB 13 ATOM 29375 C CG . LYS A 1 119 ? 13.192 -15.523 14.470 1.00 0.00 ? ? ? ? ? 119 LYS A CG 13 ATOM 29376 C CD . LYS A 1 119 ? 12.834 -16.915 13.946 1.00 0.00 ? ? ? ? ? 119 LYS A CD 13 ATOM 29377 C CE . LYS A 1 119 ? 13.342 -18.005 14.893 1.00 0.00 ? ? ? ? ? 119 LYS A CE 13 ATOM 29378 N NZ . LYS A 1 119 ? 13.506 -19.285 14.169 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 13 ATOM 29379 H H . LYS A 1 119 ? 10.498 -14.576 12.047 1.00 0.00 ? ? ? ? ? 119 LYS A H 13 ATOM 29380 H HA . LYS A 1 119 ? 12.913 -13.060 12.621 1.00 0.00 ? ? ? ? ? 119 LYS A HA 13 ATOM 29381 H HB2 . LYS A 1 119 ? 12.198 -13.619 14.673 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 13 ATOM 29382 H HB3 . LYS A 1 119 ? 11.163 -14.903 14.080 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 13 ATOM 29383 H HG2 . LYS A 1 119 ? 14.184 -15.241 14.117 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 13 ATOM 29384 H HG3 . LYS A 1 119 ? 13.234 -15.540 15.559 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 13 ATOM 29385 H HD2 . LYS A 1 119 ? 11.753 -16.999 13.834 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 13 ATOM 29386 H HD3 . LYS A 1 119 ? 13.269 -17.057 12.956 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 13 ATOM 29387 H HE2 . LYS A 1 119 ? 14.293 -17.702 15.329 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 13 ATOM 29388 H HE3 . LYS A 1 119 ? 12.640 -18.134 15.717 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 13 ATOM 29389 H HZ1 . LYS A 1 119 ? 13.358 -19.137 13.191 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 13 ATOM 29390 H HZ2 . LYS A 1 119 ? 14.431 -19.635 14.317 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 13 ATOM 29391 H HZ3 . LYS A 1 119 ? 12.840 -19.949 14.510 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 13 ATOM 29392 N N . GLU A 1 120 ? 12.758 -15.818 10.973 1.00 0.00 ? ? ? ? ? 120 GLU A N 13 ATOM 29393 C CA . GLU A 1 120 ? 13.513 -16.772 10.179 1.00 0.00 ? ? ? ? ? 120 GLU A CA 13 ATOM 29394 C C . GLU A 1 120 ? 13.786 -16.204 8.784 1.00 0.00 ? ? ? ? ? 120 GLU A C 13 ATOM 29395 O O . GLU A 1 120 ? 14.896 -16.322 8.268 1.00 0.00 ? ? ? ? ? 120 GLU A O 13 ATOM 29396 C CB . GLU A 1 120 ? 12.783 -18.113 10.091 1.00 0.00 ? ? ? ? ? 120 GLU A CB 13 ATOM 29397 C CG . GLU A 1 120 ? 12.114 -18.286 8.726 1.00 0.00 ? ? ? ? ? 120 GLU A CG 13 ATOM 29398 C CD . GLU A 1 120 ? 11.364 -19.617 8.646 1.00 0.00 ? ? ? ? ? 120 GLU A CD 13 ATOM 29399 O OE1 . GLU A 1 120 ? 12.050 -20.659 8.722 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 13 ATOM 29400 O OE2 . GLU A 1 120 ? 10.123 -19.562 8.512 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 13 ATOM 29401 H H . GLU A 1 120 ? 11.768 -15.846 10.838 1.00 0.00 ? ? ? ? ? 120 GLU A H 13 ATOM 29402 H HA . GLU A 1 120 ? 14.454 -16.912 10.711 1.00 0.00 ? ? ? ? ? 120 GLU A HA 13 ATOM 29403 H HB2 . GLU A 1 120 ? 13.487 -18.927 10.260 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 13 ATOM 29404 H HB3 . GLU A 1 120 ? 12.031 -18.174 10.878 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 13 ATOM 29405 H HG2 . GLU A 1 120 ? 11.421 -17.463 8.550 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 13 ATOM 29406 H HG3 . GLU A 1 120 ? 12.868 -18.241 7.940 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 13 ATOM 29407 N N . VAL A 1 121 ? 12.753 -15.599 8.215 1.00 0.00 ? ? ? ? ? 121 VAL A N 13 ATOM 29408 C CA . VAL A 1 121 ? 12.867 -15.013 6.890 1.00 0.00 ? ? ? ? ? 121 VAL A CA 13 ATOM 29409 C C . VAL A 1 121 ? 13.740 -13.758 6.966 1.00 0.00 ? ? ? ? ? 121 VAL A C 13 ATOM 29410 O O . VAL A 1 121 ? 13.399 -12.801 7.659 1.00 0.00 ? ? ? ? ? 121 VAL A O 13 ATOM 29411 C CB . VAL A 1 121 ? 11.475 -14.739 6.318 1.00 0.00 ? ? ? ? ? 121 VAL A CB 13 ATOM 29412 C CG1 . VAL A 1 121 ? 10.800 -13.578 7.051 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 13 ATOM 29413 C CG2 . VAL A 1 121 ? 11.544 -14.471 4.813 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 13 ATOM 29414 H H . VAL A 1 121 ? 11.854 -15.507 8.642 1.00 0.00 ? ? ? ? ? 121 VAL A H 13 ATOM 29415 H HA . VAL A 1 121 ? 13.359 -15.744 6.248 1.00 0.00 ? ? ? ? ? 121 VAL A HA 13 ATOM 29416 H HB . VAL A 1 121 ? 10.868 -15.631 6.472 1.00 0.00 ? ? ? ? ? 121 VAL A HB 13 ATOM 29417 H HG11 . VAL A 1 121 ? 9.737 -13.790 7.165 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 13 ATOM 29418 H HG12 . VAL A 1 121 ? 11.253 -13.456 8.034 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 13 ATOM 29419 H HG13 . VAL A 1 121 ? 10.928 -12.661 6.475 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 13 ATOM 29420 H HG21 . VAL A 1 121 ? 11.343 -13.417 4.622 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 13 ATOM 29421 H HG22 . VAL A 1 121 ? 12.538 -14.724 4.444 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 13 ATOM 29422 H HG23 . VAL A 1 121 ? 10.801 -15.082 4.301 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 13 ATOM 29423 N N . PRO A 1 122 ? 14.879 -13.805 6.225 1.00 0.00 ? ? ? ? ? 122 PRO A N 13 ATOM 29424 C CA . PRO A 1 122 ? 15.803 -12.684 6.201 1.00 0.00 ? ? ? ? ? 122 PRO A CA 13 ATOM 29425 C C . PRO A 1 122 ? 15.254 -11.538 5.349 1.00 0.00 ? ? ? ? ? 122 PRO A C 13 ATOM 29426 O O . PRO A 1 122 ? 14.270 -11.710 4.631 1.00 0.00 ? ? ? ? ? 122 PRO A O 13 ATOM 29427 C CB . PRO A 1 122 ? 17.103 -13.257 5.660 1.00 0.00 ? ? ? ? ? 122 PRO A CB 13 ATOM 29428 C CG . PRO A 1 122 ? 16.729 -14.557 4.967 1.00 0.00 ? ? ? ? ? 122 PRO A CG 13 ATOM 29429 C CD . PRO A 1 122 ? 15.316 -14.922 5.392 1.00 0.00 ? ? ? ? ? 122 PRO A CD 13 ATOM 29430 H HA . PRO A 1 122 ? 15.918 -12.310 7.121 1.00 0.00 ? ? ? ? ? 122 PRO A HA 13 ATOM 29431 H HB2 . PRO A 1 122 ? 17.575 -12.565 4.963 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 13 ATOM 29432 H HB3 . PRO A 1 122 ? 17.817 -13.435 6.465 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 13 ATOM 29433 H HG2 . PRO A 1 122 ? 16.785 -14.442 3.885 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 13 ATOM 29434 H HG3 . PRO A 1 122 ? 17.426 -15.349 5.240 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 13 ATOM 29435 H HD2 . PRO A 1 122 ? 14.664 -15.051 4.528 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 13 ATOM 29436 H HD3 . PRO A 1 122 ? 15.299 -15.860 5.947 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 13 ATOM 29437 N N . ARG A 1 123 ? 15.915 -10.395 5.456 1.00 0.00 ? ? ? ? ? 123 ARG A N 13 ATOM 29438 C CA . ARG A 1 123 ? 15.505 -9.221 4.704 1.00 0.00 ? ? ? ? ? 123 ARG A CA 13 ATOM 29439 C C . ARG A 1 123 ? 15.943 -9.347 3.243 1.00 0.00 ? ? ? ? ? 123 ARG A C 13 ATOM 29440 O O . ARG A 1 123 ? 15.714 -8.442 2.442 1.00 0.00 ? ? ? ? ? 123 ARG A O 13 ATOM 29441 C CB . ARG A 1 123 ? 16.107 -7.947 5.300 1.00 0.00 ? ? ? ? ? 123 ARG A CB 13 ATOM 29442 C CG . ARG A 1 123 ? 17.581 -8.151 5.656 1.00 0.00 ? ? ? ? ? 123 ARG A CG 13 ATOM 29443 C CD . ARG A 1 123 ? 17.748 -8.453 7.147 1.00 0.00 ? ? ? ? ? 123 ARG A CD 13 ATOM 29444 N NE . ARG A 1 123 ? 18.375 -7.300 7.830 1.00 0.00 ? ? ? ? ? 123 ARG A NE 13 ATOM 29445 C CZ . ARG A 1 123 ? 18.428 -7.153 9.161 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 13 ATOM 29446 N NH1 . ARG A 1 123 ? 17.892 -8.085 9.960 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 13 ATOM 29447 N NH2 . ARG A 1 123 ? 19.017 -6.073 9.693 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 13 ATOM 29448 H H . ARG A 1 123 ? 16.714 -10.263 6.042 1.00 0.00 ? ? ? ? ? 123 ARG A H 13 ATOM 29449 H HA . ARG A 1 123 ? 14.419 -9.201 4.787 1.00 0.00 ? ? ? ? ? 123 ARG A HA 13 ATOM 29450 H HB2 . ARG A 1 123 ? 16.011 -7.127 4.588 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 13 ATOM 29451 H HB3 . ARG A 1 123 ? 15.550 -7.661 6.193 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 13 ATOM 29452 H HG2 . ARG A 1 123 ? 17.991 -8.971 5.067 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 13 ATOM 29453 H HG3 . ARG A 1 123 ? 18.148 -7.257 5.397 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 13 ATOM 29454 H HD2 . ARG A 1 123 ? 16.777 -8.667 7.594 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 13 ATOM 29455 H HD3 . ARG A 1 123 ? 18.363 -9.343 7.279 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 13 ATOM 29456 H HE . ARG A 1 123 ? 18.785 -6.585 7.263 1.00 0.00 ? ? ? ? ? 123 ARG A HE 13 ATOM 29457 H HH11 . ARG A 1 123 ? 17.452 -8.891 9.563 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 13 ATOM 29458 H HH12 . ARG A 1 123 ? 17.931 -7.975 10.953 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 13 ATOM 29459 H HH21 . ARG A 1 123 ? 19.417 -5.377 9.096 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 13 ATOM 29460 H HH22 . ARG A 1 123 ? 19.057 -5.963 10.686 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 13 ATOM 29461 N N . ASN A 1 124 ? 16.564 -10.478 2.940 1.00 0.00 ? ? ? ? ? 124 ASN A N 13 ATOM 29462 C CA . ASN A 1 124 ? 17.035 -10.734 1.590 1.00 0.00 ? ? ? ? ? 124 ASN A CA 13 ATOM 29463 C C . ASN A 1 124 ? 16.066 -11.688 0.889 1.00 0.00 ? ? ? ? ? 124 ASN A C 13 ATOM 29464 O O . ASN A 1 124 ? 16.137 -11.868 -0.326 1.00 0.00 ? ? ? ? ? 124 ASN A O 13 ATOM 29465 C CB . ASN A 1 124 ? 18.418 -11.390 1.604 1.00 0.00 ? ? ? ? ? 124 ASN A CB 13 ATOM 29466 C CG . ASN A 1 124 ? 19.381 -10.661 0.666 1.00 0.00 ? ? ? ? ? 124 ASN A CG 13 ATOM 29467 O OD1 . ASN A 1 124 ? 19.712 -11.127 -0.412 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 13 ATOM 29468 N ND2 . ASN A 1 124 ? 19.811 -9.492 1.134 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 13 ATOM 29469 H H . ASN A 1 124 ? 16.746 -11.209 3.597 1.00 0.00 ? ? ? ? ? 124 ASN A H 13 ATOM 29470 H HA . ASN A 1 124 ? 17.078 -9.756 1.111 1.00 0.00 ? ? ? ? ? 124 ASN A HA 13 ATOM 29471 H HB2 . ASN A 1 124 ? 18.817 -11.383 2.619 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 13 ATOM 29472 H HB3 . ASN A 1 124 ? 18.332 -12.434 1.303 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 13 ATOM 29473 H HD21 . ASN A 1 124 ? 19.500 -9.167 2.027 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 13 ATOM 29474 H HD22 . ASN A 1 124 ? 20.445 -8.940 0.593 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 13 ATOM 29475 N N . LYS A 1 125 ? 15.184 -12.275 1.684 1.00 0.00 ? ? ? ? ? 125 LYS A N 13 ATOM 29476 C CA . LYS A 1 125 ? 14.202 -13.206 1.155 1.00 0.00 ? ? ? ? ? 125 LYS A CA 13 ATOM 29477 C C . LYS A 1 125 ? 12.835 -12.521 1.100 1.00 0.00 ? ? ? ? ? 125 LYS A C 13 ATOM 29478 O O . LYS A 1 125 ? 12.014 -12.835 0.239 1.00 0.00 ? ? ? ? ? 125 LYS A O 13 ATOM 29479 C CB . LYS A 1 125 ? 14.207 -14.506 1.962 1.00 0.00 ? ? ? ? ? 125 LYS A CB 13 ATOM 29480 C CG . LYS A 1 125 ? 15.600 -15.138 1.974 1.00 0.00 ? ? ? ? ? 125 LYS A CG 13 ATOM 29481 C CD . LYS A 1 125 ? 15.795 -16.060 0.770 1.00 0.00 ? ? ? ? ? 125 LYS A CD 13 ATOM 29482 C CE . LYS A 1 125 ? 16.742 -17.213 1.109 1.00 0.00 ? ? ? ? ? 125 LYS A CE 13 ATOM 29483 N NZ . LYS A 1 125 ? 17.112 -17.958 -0.115 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 13 ATOM 29484 H H . LYS A 1 125 ? 15.133 -12.123 2.671 1.00 0.00 ? ? ? ? ? 125 LYS A H 13 ATOM 29485 H HA . LYS A 1 125 ? 14.504 -13.456 0.138 1.00 0.00 ? ? ? ? ? 125 LYS A HA 13 ATOM 29486 H HB2 . LYS A 1 125 ? 13.885 -14.305 2.984 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 13 ATOM 29487 H HB3 . LYS A 1 125 ? 13.490 -15.206 1.534 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 13 ATOM 29488 H HG2 . LYS A 1 125 ? 16.359 -14.355 1.964 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 13 ATOM 29489 H HG3 . LYS A 1 125 ? 15.738 -15.703 2.896 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 13 ATOM 29490 H HD2 . LYS A 1 125 ? 14.831 -16.458 0.452 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 13 ATOM 29491 H HD3 . LYS A 1 125 ? 16.196 -15.490 -0.068 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 13 ATOM 29492 H HE2 . LYS A 1 125 ? 17.639 -16.825 1.591 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 13 ATOM 29493 H HE3 . LYS A 1 125 ? 16.264 -17.887 1.821 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 13 ATOM 29494 H HZ1 . LYS A 1 125 ? 18.064 -17.761 -0.350 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 13 ATOM 29495 H HZ2 . LYS A 1 125 ? 17.004 -18.939 0.046 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 13 ATOM 29496 H HZ3 . LYS A 1 125 ? 16.518 -17.676 -0.869 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 13 ATOM 29497 N N . VAL A 1 126 ? 12.632 -11.599 2.029 1.00 0.00 ? ? ? ? ? 126 VAL A N 13 ATOM 29498 C CA . VAL A 1 126 ? 11.378 -10.868 2.097 1.00 0.00 ? ? ? ? ? 126 VAL A CA 13 ATOM 29499 C C . VAL A 1 126 ? 11.457 -9.644 1.183 1.00 0.00 ? ? ? ? ? 126 VAL A C 13 ATOM 29500 O O . VAL A 1 126 ? 12.437 -8.901 1.217 1.00 0.00 ? ? ? ? ? 126 VAL A O 13 ATOM 29501 C CB . VAL A 1 126 ? 11.059 -10.510 3.550 1.00 0.00 ? ? ? ? ? 126 VAL A CB 13 ATOM 29502 C CG1 . VAL A 1 126 ? 12.167 -9.647 4.158 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 13 ATOM 29503 C CG2 . VAL A 1 126 ? 9.701 -9.814 3.658 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 13 ATOM 29504 H H . VAL A 1 126 ? 13.305 -11.350 2.726 1.00 0.00 ? ? ? ? ? 126 VAL A H 13 ATOM 29505 H HA . VAL A 1 126 ? 10.592 -11.529 1.732 1.00 0.00 ? ? ? ? ? 126 VAL A HA 13 ATOM 29506 H HB . VAL A 1 126 ? 11.006 -11.438 4.120 1.00 0.00 ? ? ? ? ? 126 VAL A HB 13 ATOM 29507 H HG11 . VAL A 1 126 ? 12.565 -10.140 5.045 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 13 ATOM 29508 H HG12 . VAL A 1 126 ? 12.965 -9.513 3.428 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 13 ATOM 29509 H HG13 . VAL A 1 126 ? 11.760 -8.675 4.434 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 13 ATOM 29510 H HG21 . VAL A 1 126 ? 9.029 -10.422 4.264 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 13 ATOM 29511 H HG22 . VAL A 1 126 ? 9.829 -8.838 4.125 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 13 ATOM 29512 H HG23 . VAL A 1 126 ? 9.277 -9.688 2.662 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 13 ATOM 29513 N N . MET A 1 127 ? 10.411 -9.471 0.388 1.00 0.00 ? ? ? ? ? 127 MET A N 13 ATOM 29514 C CA . MET A 1 127 ? 10.350 -8.349 -0.534 1.00 0.00 ? ? ? ? ? 127 MET A CA 13 ATOM 29515 C C . MET A 1 127 ? 9.934 -7.067 0.190 1.00 0.00 ? ? ? ? ? 127 MET A C 13 ATOM 29516 O O . MET A 1 127 ? 9.066 -7.095 1.062 1.00 0.00 ? ? ? ? ? 127 MET A O 13 ATOM 29517 C CB . MET A 1 127 ? 9.345 -8.656 -1.646 1.00 0.00 ? ? ? ? ? 127 MET A CB 13 ATOM 29518 C CG . MET A 1 127 ? 9.197 -7.466 -2.596 1.00 0.00 ? ? ? ? ? 127 MET A CG 13 ATOM 29519 S SD . MET A 1 127 ? 7.982 -6.324 -1.959 1.00 0.00 ? ? ? ? ? 127 MET A SD 13 ATOM 29520 C CE . MET A 1 127 ? 6.495 -7.276 -2.222 1.00 0.00 ? ? ? ? ? 127 MET A CE 13 ATOM 29521 H H . MET A 1 127 ? 9.618 -10.079 0.366 1.00 0.00 ? ? ? ? ? 127 MET A H 13 ATOM 29522 H HA . MET A 1 127 ? 11.359 -8.240 -0.930 1.00 0.00 ? ? ? ? ? 127 MET A HA 13 ATOM 29523 H HB2 . MET A 1 127 ? 9.672 -9.533 -2.204 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 13 ATOM 29524 H HB3 . MET A 1 127 ? 8.376 -8.900 -1.209 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 13 ATOM 29525 H HG2 . MET A 1 127 ? 10.156 -6.961 -2.712 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 13 ATOM 29526 H HG3 . MET A 1 127 ? 8.898 -7.814 -3.585 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 13 ATOM 29527 H HE1 . MET A 1 127 ? 6.090 -7.052 -3.209 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 13 ATOM 29528 H HE2 . MET A 1 127 ? 6.727 -8.339 -2.157 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 13 ATOM 29529 H HE3 . MET A 1 127 ? 5.759 -7.018 -1.460 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 13 ATOM 29530 N N . GLU A 1 128 ? 10.573 -5.973 -0.197 1.00 0.00 ? ? ? ? ? 128 GLU A N 13 ATOM 29531 C CA . GLU A 1 128 ? 10.280 -4.683 0.404 1.00 0.00 ? ? ? ? ? 128 GLU A CA 13 ATOM 29532 C C . GLU A 1 128 ? 9.844 -3.683 -0.670 1.00 0.00 ? ? ? ? ? 128 GLU A C 13 ATOM 29533 O O . GLU A 1 128 ? 10.583 -3.423 -1.618 1.00 0.00 ? ? ? ? ? 128 GLU A O 13 ATOM 29534 C CB . GLU A 1 128 ? 11.485 -4.156 1.185 1.00 0.00 ? ? ? ? ? 128 GLU A CB 13 ATOM 29535 C CG . GLU A 1 128 ? 11.883 -5.126 2.299 1.00 0.00 ? ? ? ? ? 128 GLU A CG 13 ATOM 29536 C CD . GLU A 1 128 ? 13.264 -4.782 2.860 1.00 0.00 ? ? ? ? ? 128 GLU A CD 13 ATOM 29537 O OE1 . GLU A 1 128 ? 13.447 -3.603 3.233 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 13 ATOM 29538 O OE2 . GLU A 1 128 ? 14.106 -5.705 2.902 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 13 ATOM 29539 H H . GLU A 1 128 ? 11.277 -5.958 -0.907 1.00 0.00 ? ? ? ? ? 128 GLU A H 13 ATOM 29540 H HA . GLU A 1 128 ? 9.458 -4.865 1.095 1.00 0.00 ? ? ? ? ? 128 GLU A HA 13 ATOM 29541 H HB2 . GLU A 1 128 ? 12.327 -4.010 0.508 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 13 ATOM 29542 H HB3 . GLU A 1 128 ? 11.248 -3.182 1.614 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 13 ATOM 29543 H HG2 . GLU A 1 128 ? 11.143 -5.091 3.099 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 13 ATOM 29544 H HG3 . GLU A 1 128 ? 11.886 -6.146 1.914 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 13 ATOM 29545 N N . HIS A 1 129 ? 8.645 -3.151 -0.485 1.00 0.00 ? ? ? ? ? 129 HIS A N 13 ATOM 29546 C CA . HIS A 1 129 ? 8.101 -2.186 -1.425 1.00 0.00 ? ? ? ? ? 129 HIS A CA 13 ATOM 29547 C C . HIS A 1 129 ? 7.790 -0.877 -0.696 1.00 0.00 ? ? ? ? ? 129 HIS A C 13 ATOM 29548 O O . HIS A 1 129 ? 7.189 -0.888 0.377 1.00 0.00 ? ? ? ? ? 129 HIS A O 13 ATOM 29549 C CB . HIS A 1 129 ? 6.886 -2.762 -2.154 1.00 0.00 ? ? ? ? ? 129 HIS A CB 13 ATOM 29550 C CG . HIS A 1 129 ? 6.420 -1.931 -3.325 1.00 0.00 ? ? ? ? ? 129 HIS A CG 13 ATOM 29551 N ND1 . HIS A 1 129 ? 7.276 -1.489 -4.318 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 13 ATOM 29552 C CD2 . HIS A 1 129 ? 5.180 -1.467 -3.651 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 13 ATOM 29553 C CE1 . HIS A 1 129 ? 6.573 -0.790 -5.197 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 13 ATOM 29554 N NE2 . HIS A 1 129 ? 5.274 -0.777 -4.781 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 13 ATOM 29555 H H . HIS A 1 129 ? 8.050 -3.367 0.289 1.00 0.00 ? ? ? ? ? 129 HIS A H 13 ATOM 29556 H HA . HIS A 1 129 ? 8.878 -2.002 -2.168 1.00 0.00 ? ? ? ? ? 129 HIS A HA 13 ATOM 29557 H HB2 . HIS A 1 129 ? 7.129 -3.765 -2.507 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 13 ATOM 29558 H HB3 . HIS A 1 129 ? 6.065 -2.865 -1.444 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 13 ATOM 29559 H HD1 . HIS A 1 129 ? 8.259 -1.666 -4.365 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 13 ATOM 29560 H HD2 . HIS A 1 129 ? 4.266 -1.634 -3.080 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 13 ATOM 29561 H HE1 . HIS A 1 129 ? 6.963 -0.310 -6.094 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 13 ATOM 29562 N N . ARG A 1 130 ? 8.212 0.219 -1.308 1.00 0.00 ? ? ? ? ? 130 ARG A N 13 ATOM 29563 C CA . ARG A 1 130 ? 7.986 1.533 -0.731 1.00 0.00 ? ? ? ? ? 130 ARG A CA 13 ATOM 29564 C C . ARG A 1 130 ? 6.934 2.295 -1.541 1.00 0.00 ? ? ? ? ? 130 ARG A C 13 ATOM 29565 O O . ARG A 1 130 ? 6.991 2.321 -2.769 1.00 0.00 ? ? ? ? ? 130 ARG A O 13 ATOM 29566 C CB . ARG A 1 130 ? 9.280 2.349 -0.693 1.00 0.00 ? ? ? ? ? 130 ARG A CB 13 ATOM 29567 C CG . ARG A 1 130 ? 10.058 2.083 0.597 1.00 0.00 ? ? ? ? ? 130 ARG A CG 13 ATOM 29568 C CD . ARG A 1 130 ? 11.337 1.292 0.313 1.00 0.00 ? ? ? ? ? 130 ARG A CD 13 ATOM 29569 N NE . ARG A 1 130 ? 12.442 2.220 -0.017 1.00 0.00 ? ? ? ? ? 130 ARG A NE 13 ATOM 29570 C CZ . ARG A 1 130 ? 13.722 1.846 -0.148 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 13 ATOM 29571 N NH1 . ARG A 1 130 ? 14.066 0.563 0.022 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 13 ATOM 29572 N NH2 . ARG A 1 130 ? 14.658 2.757 -0.449 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 13 ATOM 29573 H H . ARG A 1 130 ? 8.700 0.220 -2.181 1.00 0.00 ? ? ? ? ? 130 ARG A H 13 ATOM 29574 H HA . ARG A 1 130 ? 7.634 1.336 0.282 1.00 0.00 ? ? ? ? ? 130 ARG A HA 13 ATOM 29575 H HB2 . ARG A 1 130 ? 9.899 2.096 -1.554 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 13 ATOM 29576 H HB3 . ARG A 1 130 ? 9.047 3.411 -0.769 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 13 ATOM 29577 H HG2 . ARG A 1 130 ? 10.309 3.029 1.076 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 13 ATOM 29578 H HG3 . ARG A 1 130 ? 9.431 1.529 1.296 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 13 ATOM 29579 H HD2 . ARG A 1 130 ? 11.603 0.691 1.182 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 13 ATOM 29580 H HD3 . ARG A 1 130 ? 11.171 0.602 -0.514 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 13 ATOM 29581 H HE . ARG A 1 130 ? 12.219 3.186 -0.150 1.00 0.00 ? ? ? ? ? 130 ARG A HE 13 ATOM 29582 H HH11 . ARG A 1 130 ? 13.368 -0.117 0.247 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 13 ATOM 29583 H HH12 . ARG A 1 130 ? 15.022 0.284 -0.075 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 13 ATOM 29584 H HH21 . ARG A 1 130 ? 14.401 3.715 -0.575 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 13 ATOM 29585 H HH22 . ARG A 1 130 ? 15.614 2.478 -0.546 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 13 ATOM 29586 N N . LEU A 1 131 ? 6.000 2.896 -0.820 1.00 0.00 ? ? ? ? ? 131 LEU A N 13 ATOM 29587 C CA . LEU A 1 131 ? 4.937 3.656 -1.456 1.00 0.00 ? ? ? ? ? 131 LEU A CA 13 ATOM 29588 C C . LEU A 1 131 ? 5.194 5.151 -1.252 1.00 0.00 ? ? ? ? ? 131 LEU A C 13 ATOM 29589 O O . LEU A 1 131 ? 5.971 5.539 -0.382 1.00 0.00 ? ? ? ? ? 131 LEU A O 13 ATOM 29590 C CB . LEU A 1 131 ? 3.570 3.193 -0.950 1.00 0.00 ? ? ? ? ? 131 LEU A CB 13 ATOM 29591 C CG . LEU A 1 131 ? 2.821 2.207 -1.850 1.00 0.00 ? ? ? ? ? 131 LEU A CG 13 ATOM 29592 C CD1 . LEU A 1 131 ? 1.952 1.260 -1.021 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 13 ATOM 29593 C CD2 . LEU A 1 131 ? 2.008 2.946 -2.915 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 13 ATOM 29594 H H . LEU A 1 131 ? 5.961 2.870 0.179 1.00 0.00 ? ? ? ? ? 131 LEU A H 13 ATOM 29595 H HA . LEU A 1 131 ? 4.976 3.441 -2.524 1.00 0.00 ? ? ? ? ? 131 LEU A HA 13 ATOM 29596 H HB2 . LEU A 1 131 ? 3.704 2.731 0.028 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 13 ATOM 29597 H HB3 . LEU A 1 131 ? 2.941 4.071 -0.805 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 13 ATOM 29598 H HG . LEU A 1 131 ? 3.556 1.595 -2.372 1.00 0.00 ? ? ? ? ? 131 LEU A HG 13 ATOM 29599 H HD11 . LEU A 1 131 ? 0.900 1.455 -1.229 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 13 ATOM 29600 H HD12 . LEU A 1 131 ? 2.188 0.228 -1.281 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 13 ATOM 29601 H HD13 . LEU A 1 131 ? 2.148 1.420 0.039 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 13 ATOM 29602 H HD21 . LEU A 1 131 ? 0.964 2.992 -2.608 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 13 ATOM 29603 H HD22 . LEU A 1 131 ? 2.397 3.957 -3.032 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 13 ATOM 29604 H HD23 . LEU A 1 131 ? 2.085 2.415 -3.864 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 13 ATOM 29605 N N . ARG A 1 132 ? 4.524 5.950 -2.071 1.00 0.00 ? ? ? ? ? 132 ARG A N 13 ATOM 29606 C CA . ARG A 1 132 ? 4.670 7.394 -1.991 1.00 0.00 ? ? ? ? ? 132 ARG A CA 13 ATOM 29607 C C . ARG A 1 132 ? 3.295 8.064 -1.947 1.00 0.00 ? ? ? ? ? 132 ARG A C 13 ATOM 29608 O O . ARG A 1 132 ? 2.319 7.521 -2.461 1.00 0.00 ? ? ? ? ? 132 ARG A O 13 ATOM 29609 C CB . ARG A 1 132 ? 5.455 7.935 -3.188 1.00 0.00 ? ? ? ? ? 132 ARG A CB 13 ATOM 29610 C CG . ARG A 1 132 ? 4.645 7.803 -4.480 1.00 0.00 ? ? ? ? ? 132 ARG A CG 13 ATOM 29611 C CD . ARG A 1 132 ? 4.214 9.176 -4.999 1.00 0.00 ? ? ? ? ? 132 ARG A CD 13 ATOM 29612 N NE . ARG A 1 132 ? 5.404 9.976 -5.364 1.00 0.00 ? ? ? ? ? 132 ARG A NE 13 ATOM 29613 C CZ . ARG A 1 132 ? 6.047 9.874 -6.535 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 13 ATOM 29614 N NH1 . ARG A 1 132 ? 5.618 9.005 -7.461 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 13 ATOM 29615 N NH2 . ARG A 1 132 ? 7.118 10.640 -6.781 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 13 ATOM 29616 H H . ARG A 1 132 ? 3.894 5.627 -2.776 1.00 0.00 ? ? ? ? ? 132 ARG A H 13 ATOM 29617 H HA . ARG A 1 132 ? 5.221 7.568 -1.068 1.00 0.00 ? ? ? ? ? 132 ARG A HA 13 ATOM 29618 H HB2 . ARG A 1 132 ? 5.708 8.981 -3.019 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 13 ATOM 29619 H HB3 . ARG A 1 132 ? 6.395 7.391 -3.287 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 13 ATOM 29620 H HG2 . ARG A 1 132 ? 5.242 7.295 -5.237 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 13 ATOM 29621 H HG3 . ARG A 1 132 ? 3.765 7.185 -4.300 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 13 ATOM 29622 H HD2 . ARG A 1 132 ? 3.564 9.059 -5.866 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 13 ATOM 29623 H HD3 . ARG A 1 132 ? 3.635 9.697 -4.236 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 13 ATOM 29624 H HE . ARG A 1 132 ? 5.750 10.634 -4.696 1.00 0.00 ? ? ? ? ? 132 ARG A HE 13 ATOM 29625 H HH11 . ARG A 1 132 ? 4.819 8.433 -7.278 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 13 ATOM 29626 H HH12 . ARG A 1 132 ? 6.098 8.929 -8.335 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 13 ATOM 29627 H HH21 . ARG A 1 132 ? 7.438 11.288 -6.090 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 13 ATOM 29628 H HH22 . ARG A 1 132 ? 7.598 10.564 -7.655 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 13 ATOM 29629 N N . CYS A 1 133 ? 3.263 9.235 -1.327 1.00 0.00 ? ? ? ? ? 133 CYS A N 13 ATOM 29630 C CA . CYS A 1 133 ? 2.024 9.985 -1.209 1.00 0.00 ? ? ? ? ? 133 CYS A CA 13 ATOM 29631 C C . CYS A 1 133 ? 1.848 10.824 -2.476 1.00 0.00 ? ? ? ? ? 133 CYS A C 13 ATOM 29632 O O . CYS A 1 133 ? 2.740 11.582 -2.852 1.00 0.00 ? ? ? ? ? 133 CYS A O 13 ATOM 29633 C CB . CYS A 1 133 ? 2.004 10.848 0.055 1.00 0.00 ? ? ? ? ? 133 CYS A CB 13 ATOM 29634 S SG . CYS A 1 133 ? 0.653 12.078 -0.049 1.00 0.00 ? ? ? ? ? 133 CYS A SG 13 ATOM 29635 H H . CYS A 1 133 ? 4.062 9.670 -0.911 1.00 0.00 ? ? ? ? ? 133 CYS A H 13 ATOM 29636 H HA . CYS A 1 133 ? 1.223 9.253 -1.114 1.00 0.00 ? ? ? ? ? 133 CYS A HA 13 ATOM 29637 H HB2 . CYS A 1 133 ? 1.867 10.218 0.933 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 13 ATOM 29638 H HB3 . CYS A 1 133 ? 2.961 11.356 0.173 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 13 ATOM 29639 H HG . CYS A 1 133 ? 1.392 13.052 -0.571 1.00 0.00 ? ? ? ? ? 133 CYS A HG 13 ATOM 29640 N N . HIS A 1 134 ? 0.690 10.659 -3.100 1.00 0.00 ? ? ? ? ? 134 HIS A N 13 ATOM 29641 C CA . HIS A 1 134 ? 0.385 11.392 -4.317 1.00 0.00 ? ? ? ? ? 134 HIS A CA 13 ATOM 29642 C C . HIS A 1 134 ? -0.424 12.644 -3.973 1.00 0.00 ? ? ? ? ? 134 HIS A C 13 ATOM 29643 O O . HIS A 1 134 ? -1.630 12.692 -4.209 1.00 0.00 ? ? ? ? ? 134 HIS A O 13 ATOM 29644 C CB . HIS A 1 134 ? -0.320 10.490 -5.331 1.00 0.00 ? ? ? ? ? 134 HIS A CB 13 ATOM 29645 C CG . HIS A 1 134 ? -0.543 11.137 -6.678 1.00 0.00 ? ? ? ? ? 134 HIS A CG 13 ATOM 29646 N ND1 . HIS A 1 134 ? -1.563 12.041 -6.915 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 13 ATOM 29647 C CD2 . HIS A 1 134 ? 0.134 11.003 -7.854 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 13 ATOM 29648 C CE1 . HIS A 1 134 ? -1.495 12.426 -8.181 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 13 ATOM 29649 N NE2 . HIS A 1 134 ? -0.442 11.781 -8.761 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 13 ATOM 29650 H H . HIS A 1 134 ? -0.030 10.041 -2.787 1.00 0.00 ? ? ? ? ? 134 HIS A H 13 ATOM 29651 H HA . HIS A 1 134 ? 1.340 11.694 -4.747 1.00 0.00 ? ? ? ? ? 134 HIS A HA 13 ATOM 29652 H HB2 . HIS A 1 134 ? 0.270 9.584 -5.469 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 13 ATOM 29653 H HB3 . HIS A 1 134 ? -1.283 10.185 -4.923 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 13 ATOM 29654 H HD1 . HIS A 1 134 ? -2.238 12.351 -6.246 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 13 ATOM 29655 H HD2 . HIS A 1 134 ? 1.002 10.364 -8.020 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 13 ATOM 29656 H HE1 . HIS A 1 134 ? -2.162 13.134 -8.673 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 13 ATOM 29657 N N . THR A 1 135 ? 0.272 13.627 -3.420 1.00 0.00 ? ? ? ? ? 135 THR A N 13 ATOM 29658 C CA . THR A 1 135 ? -0.367 14.875 -3.041 1.00 0.00 ? ? ? ? ? 135 THR A CA 13 ATOM 29659 C C . THR A 1 135 ? -1.404 15.283 -4.090 1.00 0.00 ? ? ? ? ? 135 THR A C 13 ATOM 29660 O O . THR A 1 135 ? -1.060 15.535 -5.243 1.00 0.00 ? ? ? ? ? 135 THR A O 13 ATOM 29661 C CB . THR A 1 135 ? 0.729 15.922 -2.831 1.00 0.00 ? ? ? ? ? 135 THR A CB 13 ATOM 29662 O OG1 . THR A 1 135 ? 1.608 15.732 -3.937 1.00 0.00 ? ? ? ? ? 135 THR A OG1 13 ATOM 29663 C CG2 . THR A 1 135 ? 1.598 15.623 -1.608 1.00 0.00 ? ? ? ? ? 135 THR A CG2 13 ATOM 29664 H H . THR A 1 135 ? 1.253 13.579 -3.231 1.00 0.00 ? ? ? ? ? 135 THR A H 13 ATOM 29665 H HA . THR A 1 135 ? -0.903 14.717 -2.106 1.00 0.00 ? ? ? ? ? 135 THR A HA 13 ATOM 29666 H HB . THR A 1 135 ? 0.304 16.924 -2.771 1.00 0.00 ? ? ? ? ? 135 THR A HB 13 ATOM 29667 H HG1 . THR A 1 135 ? 1.111 15.861 -4.795 1.00 0.00 ? ? ? ? ? 135 THR A HG1 13 ATOM 29668 H HG21 . THR A 1 135 ? 0.960 15.372 -0.761 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 13 ATOM 29669 H HG22 . THR A 1 135 ? 2.257 14.783 -1.828 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 13 ATOM 29670 H HG23 . THR A 1 135 ? 2.197 16.501 -1.364 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 13 ATOM 29671 N N . VAL A 1 136 ? -2.653 15.336 -3.650 1.00 0.00 ? ? ? ? ? 136 VAL A N 13 ATOM 29672 C CA . VAL A 1 136 ? -3.742 15.709 -4.536 1.00 0.00 ? ? ? ? ? 136 VAL A CA 13 ATOM 29673 C C . VAL A 1 136 ? -4.035 17.202 -4.377 1.00 0.00 ? ? ? ? ? 136 VAL A C 13 ATOM 29674 O O . VAL A 1 136 ? -3.444 17.867 -3.528 1.00 0.00 ? ? ? ? ? 136 VAL A O 13 ATOM 29675 C CB . VAL A 1 136 ? -4.963 14.828 -4.264 1.00 0.00 ? ? ? ? ? 136 VAL A CB 13 ATOM 29676 C CG1 . VAL A 1 136 ? -4.616 13.346 -4.419 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 13 ATOM 29677 C CG2 . VAL A 1 136 ? -5.547 15.113 -2.879 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 13 ATOM 29678 H H . VAL A 1 136 ? -2.924 15.129 -2.711 1.00 0.00 ? ? ? ? ? 136 VAL A H 13 ATOM 29679 H HA . VAL A 1 136 ? -3.413 15.523 -5.559 1.00 0.00 ? ? ? ? ? 136 VAL A HA 13 ATOM 29680 H HB . VAL A 1 136 ? -5.725 15.072 -5.005 1.00 0.00 ? ? ? ? ? 136 VAL A HB 13 ATOM 29681 H HG11 . VAL A 1 136 ? -3.986 13.211 -5.298 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 13 ATOM 29682 H HG12 . VAL A 1 136 ? -4.082 13.004 -3.532 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 13 ATOM 29683 H HG13 . VAL A 1 136 ? -5.532 12.768 -4.536 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 13 ATOM 29684 H HG21 . VAL A 1 136 ? -5.582 14.189 -2.302 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 13 ATOM 29685 H HG22 . VAL A 1 136 ? -4.919 15.840 -2.363 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 13 ATOM 29686 H HG23 . VAL A 1 136 ? -6.555 15.513 -2.984 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 13 ATOM 29687 N N . GLU A 1 137 ? -4.948 17.686 -5.207 1.00 0.00 ? ? ? ? ? 137 GLU A N 13 ATOM 29688 C CA . GLU A 1 137 ? -5.326 19.088 -5.169 1.00 0.00 ? ? ? ? ? 137 GLU A CA 13 ATOM 29689 C C . GLU A 1 137 ? -4.085 19.976 -5.277 1.00 0.00 ? ? ? ? ? 137 GLU A C 13 ATOM 29690 O O . GLU A 1 137 ? -2.960 19.477 -5.293 1.00 0.00 ? ? ? ? ? 137 GLU A O 13 ATOM 29691 C CB . GLU A 1 137 ? -6.120 19.407 -3.901 1.00 0.00 ? ? ? ? ? 137 GLU A CB 13 ATOM 29692 C CG . GLU A 1 137 ? -7.327 20.292 -4.218 1.00 0.00 ? ? ? ? ? 137 GLU A CG 13 ATOM 29693 C CD . GLU A 1 137 ? -8.238 20.437 -2.997 1.00 0.00 ? ? ? ? ? 137 GLU A CD 13 ATOM 29694 O OE1 . GLU A 1 137 ? -9.234 19.684 -2.939 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 13 ATOM 29695 O OE2 . GLU A 1 137 ? -7.917 21.297 -2.149 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 13 ATOM 29696 H H . GLU A 1 137 ? -5.424 17.138 -5.895 1.00 0.00 ? ? ? ? ? 137 GLU A H 13 ATOM 29697 H HA . GLU A 1 137 ? -5.966 19.239 -6.039 1.00 0.00 ? ? ? ? ? 137 GLU A HA 13 ATOM 29698 H HB2 . GLU A 1 137 ? -6.456 18.481 -3.435 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 13 ATOM 29699 H HB3 . GLU A 1 137 ? -5.475 19.911 -3.181 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 13 ATOM 29700 H HG2 . GLU A 1 137 ? -6.987 21.276 -4.541 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 13 ATOM 29701 H HG3 . GLU A 1 137 ? -7.890 19.862 -5.047 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 13 ATOM 29702 N N . SER A 1 138 ? -4.330 21.276 -5.348 1.00 0.00 ? ? ? ? ? 138 SER A N 13 ATOM 29703 C CA . SER A 1 138 ? -3.246 22.237 -5.454 1.00 0.00 ? ? ? ? ? 138 SER A CA 13 ATOM 29704 C C . SER A 1 138 ? -3.322 23.240 -4.301 1.00 0.00 ? ? ? ? ? 138 SER A C 13 ATOM 29705 O O . SER A 1 138 ? -4.364 23.380 -3.662 1.00 0.00 ? ? ? ? ? 138 SER A O 13 ATOM 29706 C CB . SER A 1 138 ? -3.288 22.969 -6.797 1.00 0.00 ? ? ? ? ? 138 SER A CB 13 ATOM 29707 O OG . SER A 1 138 ? -2.352 22.432 -7.727 1.00 0.00 ? ? ? ? ? 138 SER A OG 13 ATOM 29708 H H . SER A 1 138 ? -5.248 21.673 -5.335 1.00 0.00 ? ? ? ? ? 138 SER A H 13 ATOM 29709 H HA . SER A 1 138 ? -2.331 21.649 -5.390 1.00 0.00 ? ? ? ? ? 138 SER A HA 13 ATOM 29710 H HB2 . SER A 1 138 ? -4.293 22.903 -7.215 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 13 ATOM 29711 H HB3 . SER A 1 138 ? -3.078 24.027 -6.640 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 13 ATOM 29712 H HG . SER A 1 138 ? -2.129 21.489 -7.482 1.00 0.00 ? ? ? ? ? 138 SER A HG 13 ATOM 29713 N N . SER A 1 139 ? -2.204 23.912 -4.069 1.00 0.00 ? ? ? ? ? 139 SER A N 13 ATOM 29714 C CA . SER A 1 139 ? -2.130 24.898 -3.004 1.00 0.00 ? ? ? ? ? 139 SER A CA 13 ATOM 29715 C C . SER A 1 139 ? -3.190 25.980 -3.219 1.00 0.00 ? ? ? ? ? 139 SER A C 13 ATOM 29716 O O . SER A 1 139 ? -3.411 26.422 -4.345 1.00 0.00 ? ? ? ? ? 139 SER A O 13 ATOM 29717 C CB . SER A 1 139 ? -0.737 25.526 -2.930 1.00 0.00 ? ? ? ? ? 139 SER A CB 13 ATOM 29718 O OG . SER A 1 139 ? -0.508 26.171 -1.680 1.00 0.00 ? ? ? ? ? 139 SER A OG 13 ATOM 29719 H H . SER A 1 139 ? -1.361 23.793 -4.593 1.00 0.00 ? ? ? ? ? 139 SER A H 13 ATOM 29720 H HA . SER A 1 139 ? -2.329 24.345 -2.085 1.00 0.00 ? ? ? ? ? 139 SER A HA 13 ATOM 29721 H HB2 . SER A 1 139 ? 0.017 24.754 -3.082 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 13 ATOM 29722 H HB3 . SER A 1 139 ? -0.622 26.248 -3.738 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 13 ATOM 29723 H HG . SER A 1 139 ? -0.378 27.153 -1.821 1.00 0.00 ? ? ? ? ? 139 SER A HG 13 ATOM 29724 N N . LYS A 1 140 ? -3.816 26.377 -2.120 1.00 0.00 ? ? ? ? ? 140 LYS A N 13 ATOM 29725 C CA . LYS A 1 140 ? -4.847 27.399 -2.174 1.00 0.00 ? ? ? ? ? 140 LYS A CA 13 ATOM 29726 C C . LYS A 1 140 ? -4.188 28.780 -2.204 1.00 0.00 ? ? ? ? ? 140 LYS A C 13 ATOM 29727 O O . LYS A 1 140 ? -3.107 28.968 -1.649 1.00 0.00 ? ? ? ? ? 140 LYS A O 13 ATOM 29728 C CB . LYS A 1 140 ? -5.843 27.218 -1.027 1.00 0.00 ? ? ? ? ? 140 LYS A CB 13 ATOM 29729 C CG . LYS A 1 140 ? -7.269 27.065 -1.558 1.00 0.00 ? ? ? ? ? 140 LYS A CG 13 ATOM 29730 C CD . LYS A 1 140 ? -7.729 25.608 -1.485 1.00 0.00 ? ? ? ? ? 140 LYS A CD 13 ATOM 29731 C CE . LYS A 1 140 ? -8.656 25.384 -0.289 1.00 0.00 ? ? ? ? ? 140 LYS A CE 13 ATOM 29732 N NZ . LYS A 1 140 ? -8.898 23.939 -0.084 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 13 ATOM 29733 H H . LYS A 1 140 ? -3.630 26.012 -1.208 1.00 0.00 ? ? ? ? ? 140 LYS A H 13 ATOM 29734 H HA . LYS A 1 140 ? -5.398 27.259 -3.104 1.00 0.00 ? ? ? ? ? 140 LYS A HA 13 ATOM 29735 H HB2 . LYS A 1 140 ? -5.573 26.339 -0.442 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 13 ATOM 29736 H HB3 . LYS A 1 140 ? -5.790 28.075 -0.356 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 13 ATOM 29737 H HG2 . LYS A 1 140 ? -7.946 27.693 -0.978 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 13 ATOM 29738 H HG3 . LYS A 1 140 ? -7.317 27.414 -2.590 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 13 ATOM 29739 H HD2 . LYS A 1 140 ? -8.246 25.339 -2.406 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 13 ATOM 29740 H HD3 . LYS A 1 140 ? -6.862 24.953 -1.405 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 13 ATOM 29741 H HE2 . LYS A 1 140 ? -8.213 25.816 0.608 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 13 ATOM 29742 H HE3 . LYS A 1 140 ? -9.604 25.897 -0.455 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 13 ATOM 29743 H HZ1 . LYS A 1 140 ? -8.465 23.646 0.769 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 13 ATOM 29744 H HZ2 . LYS A 1 140 ? -9.882 23.769 -0.033 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 13 ATOM 29745 H HZ3 . LYS A 1 140 ? -8.510 23.424 -0.848 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 13 ATOM 29746 N N . PRO A 1 141 ? -4.886 29.735 -2.876 1.00 0.00 ? ? ? ? ? 141 PRO A N 13 ATOM 29747 C CA . PRO A 1 141 ? -4.381 31.093 -2.985 1.00 0.00 ? ? ? ? ? 141 PRO A CA 13 ATOM 29748 C C . PRO A 1 141 ? -4.549 31.849 -1.666 1.00 0.00 ? ? ? ? ? 141 PRO A C 13 ATOM 29749 O O . PRO A 1 141 ? -3.575 32.351 -1.106 1.00 0.00 ? ? ? ? ? 141 PRO A O 13 ATOM 29750 C CB . PRO A 1 141 ? -5.166 31.714 -4.129 1.00 0.00 ? ? ? ? ? 141 PRO A CB 13 ATOM 29751 C CG . PRO A 1 141 ? -6.397 30.841 -4.311 1.00 0.00 ? ? ? ? ? 141 PRO A CG 13 ATOM 29752 C CD . PRO A 1 141 ? -6.170 29.548 -3.546 1.00 0.00 ? ? ? ? ? 141 PRO A CD 13 ATOM 29753 H HA . PRO A 1 141 ? -3.398 31.084 -3.172 1.00 0.00 ? ? ? ? ? 141 PRO A HA 13 ATOM 29754 H HB2 . PRO A 1 141 ? -5.446 32.741 -3.898 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 13 ATOM 29755 H HB3 . PRO A 1 141 ? -4.569 31.743 -5.041 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 13 ATOM 29756 H HG2 . PRO A 1 141 ? -7.286 31.353 -3.942 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 13 ATOM 29757 H HG3 . PRO A 1 141 ? -6.565 30.635 -5.368 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 13 ATOM 29758 H HD2 . PRO A 1 141 ? -6.969 29.368 -2.827 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 13 ATOM 29759 H HD3 . PRO A 1 141 ? -6.145 28.690 -4.216 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 13 ATOM 29760 N N . ASN A 1 142 ? -5.790 31.905 -1.207 1.00 0.00 ? ? ? ? ? 142 ASN A N 13 ATOM 29761 C CA . ASN A 1 142 ? -6.098 32.591 0.037 1.00 0.00 ? ? ? ? ? 142 ASN A CA 13 ATOM 29762 C C . ASN A 1 142 ? -7.548 32.299 0.430 1.00 0.00 ? ? ? ? ? 142 ASN A C 13 ATOM 29763 O O . ASN A 1 142 ? -8.378 31.999 -0.426 1.00 0.00 ? ? ? ? ? 142 ASN A O 13 ATOM 29764 C CB . ASN A 1 142 ? -5.947 34.106 -0.118 1.00 0.00 ? ? ? ? ? 142 ASN A CB 13 ATOM 29765 C CG . ASN A 1 142 ? -5.466 34.745 1.187 1.00 0.00 ? ? ? ? ? 142 ASN A CG 13 ATOM 29766 O OD1 . ASN A 1 142 ? -5.531 34.160 2.255 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 13 ATOM 29767 N ND2 . ASN A 1 142 ? -4.980 35.974 1.040 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 13 ATOM 29768 H H . ASN A 1 142 ? -6.576 31.494 -1.668 1.00 0.00 ? ? ? ? ? 142 ASN A H 13 ATOM 29769 H HA . ASN A 1 142 ? -5.383 32.204 0.762 1.00 0.00 ? ? ? ? ? 142 ASN A HA 13 ATOM 29770 H HB2 . ASN A 1 142 ? -5.239 34.324 -0.917 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 13 ATOM 29771 H HB3 . ASN A 1 142 ? -6.902 34.542 -0.410 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 13 ATOM 29772 H HD21 . ASN A 1 142 ? -4.955 36.397 0.134 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 13 ATOM 29773 H HD22 . ASN A 1 142 ? -4.640 36.476 1.835 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 13 ATOM 29774 N N . SER A 1 143 ? -7.807 32.396 1.726 1.00 0.00 ? ? ? ? ? 143 SER A N 13 ATOM 29775 C CA . SER A 1 143 ? -9.141 32.145 2.243 1.00 0.00 ? ? ? ? ? 143 SER A CA 13 ATOM 29776 C C . SER A 1 143 ? -9.658 33.383 2.979 1.00 0.00 ? ? ? ? ? 143 SER A C 13 ATOM 29777 O O . SER A 1 143 ? -8.881 34.269 3.332 1.00 0.00 ? ? ? ? ? 143 SER A O 13 ATOM 29778 C CB . SER A 1 143 ? -9.152 30.931 3.174 1.00 0.00 ? ? ? ? ? 143 SER A CB 13 ATOM 29779 O OG . SER A 1 143 ? -10.439 30.322 3.243 1.00 0.00 ? ? ? ? ? 143 SER A OG 13 ATOM 29780 H H . SER A 1 143 ? -7.125 32.640 2.416 1.00 0.00 ? ? ? ? ? 143 SER A H 13 ATOM 29781 H HA . SER A 1 143 ? -9.755 31.936 1.367 1.00 0.00 ? ? ? ? ? 143 SER A HA 13 ATOM 29782 H HB2 . SER A 1 143 ? -8.423 30.200 2.824 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 13 ATOM 29783 H HB3 . SER A 1 143 ? -8.842 31.237 4.173 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 13 ATOM 29784 H HG . SER A 1 143 ? -10.651 29.872 2.375 1.00 0.00 ? ? ? ? ? 143 SER A HG 13 ATOM 29785 N N . LEU A 1 144 ? -10.966 33.404 3.190 1.00 0.00 ? ? ? ? ? 144 LEU A N 13 ATOM 29786 C CA . LEU A 1 144 ? -11.595 34.518 3.877 1.00 0.00 ? ? ? ? ? 144 LEU A CA 13 ATOM 29787 C C . LEU A 1 144 ? -12.414 33.988 5.056 1.00 0.00 ? ? ? ? ? 144 LEU A C 13 ATOM 29788 O O . LEU A 1 144 ? -12.713 32.796 5.122 1.00 0.00 ? ? ? ? ? 144 LEU A O 13 ATOM 29789 C CB . LEU A 1 144 ? -12.408 35.364 2.895 1.00 0.00 ? ? ? ? ? 144 LEU A CB 13 ATOM 29790 C CG . LEU A 1 144 ? -13.814 34.853 2.574 1.00 0.00 ? ? ? ? ? 144 LEU A CG 13 ATOM 29791 C CD1 . LEU A 1 144 ? -14.827 36.000 2.572 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 13 ATOM 29792 C CD2 . LEU A 1 144 ? -13.827 34.076 1.256 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 13 ATOM 29793 H H . LEU A 1 144 ? -11.590 32.679 2.900 1.00 0.00 ? ? ? ? ? 144 LEU A H 13 ATOM 29794 H HA . LEU A 1 144 ? -10.800 35.153 4.268 1.00 0.00 ? ? ? ? ? 144 LEU A HA 13 ATOM 29795 H HB2 . LEU A 1 144 ? -12.493 36.373 3.299 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 13 ATOM 29796 H HB3 . LEU A 1 144 ? -11.848 35.440 1.962 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 13 ATOM 29797 H HG . LEU A 1 144 ? -14.114 34.160 3.359 1.00 0.00 ? ? ? ? ? 144 LEU A HG 13 ATOM 29798 H HD11 . LEU A 1 144 ? -14.561 36.720 3.347 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 13 ATOM 29799 H HD12 . LEU A 1 144 ? -14.817 36.493 1.600 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 13 ATOM 29800 H HD13 . LEU A 1 144 ? -15.823 35.605 2.770 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 13 ATOM 29801 H HD21 . LEU A 1 144 ? -13.251 34.620 0.507 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 13 ATOM 29802 H HD22 . LEU A 1 144 ? -13.384 33.092 1.410 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 13 ATOM 29803 H HD23 . LEU A 1 144 ? -14.855 33.962 0.912 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 13 ATOM 29804 N N . MET A 1 145 ? -12.754 34.898 5.956 1.00 0.00 ? ? ? ? ? 145 MET A N 13 ATOM 29805 C CA . MET A 1 145 ? -13.533 34.536 7.129 1.00 0.00 ? ? ? ? ? 145 MET A CA 13 ATOM 29806 C C . MET A 1 145 ? -12.782 33.523 7.995 1.00 0.00 ? ? ? ? ? 145 MET A C 13 ATOM 29807 O O . MET A 1 145 ? -12.193 32.575 7.478 1.00 0.00 ? ? ? ? ? 145 MET A O 13 ATOM 29808 C CB . MET A 1 145 ? -14.871 33.939 6.689 1.00 0.00 ? ? ? ? ? 145 MET A CB 13 ATOM 29809 C CG . MET A 1 145 ? -16.043 34.755 7.238 1.00 0.00 ? ? ? ? ? 145 MET A CG 13 ATOM 29810 S SD . MET A 1 145 ? -16.116 34.599 9.015 1.00 0.00 ? ? ? ? ? 145 MET A SD 13 ATOM 29811 C CE . MET A 1 145 ? -16.444 36.296 9.462 1.00 0.00 ? ? ? ? ? 145 MET A CE 13 ATOM 29812 H H . MET A 1 145 ? -12.507 35.865 5.895 1.00 0.00 ? ? ? ? ? 145 MET A H 13 ATOM 29813 H HA . MET A 1 145 ? -13.675 35.464 7.683 1.00 0.00 ? ? ? ? ? 145 MET A HA 13 ATOM 29814 H HB2 . MET A 1 145 ? -14.921 33.912 5.600 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 13 ATOM 29815 H HB3 . MET A 1 145 ? -14.946 32.909 7.037 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 13 ATOM 29816 H HG2 . MET A 1 145 ? -15.928 35.803 6.961 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 13 ATOM 29817 H HG3 . MET A 1 145 ? -16.977 34.409 6.796 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 13 ATOM 29818 H HE1 . MET A 1 145 ? -15.576 36.712 9.971 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 13 ATOM 29819 H HE2 . MET A 1 145 ? -16.650 36.875 8.562 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 13 ATOM 29820 H HE3 . MET A 1 145 ? -17.309 36.336 10.125 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 13 ATOM 29821 N N . LEU A 1 146 ? -12.827 33.759 9.298 1.00 0.00 ? ? ? ? ? 146 LEU A N 13 ATOM 29822 C CA . LEU A 1 146 ? -12.158 32.879 10.241 1.00 0.00 ? ? ? ? ? 146 LEU A CA 13 ATOM 29823 C C . LEU A 1 146 ? -13.119 32.534 11.381 1.00 0.00 ? ? ? ? ? 146 LEU A C 13 ATOM 29824 O O . LEU A 1 146 ? -12.923 32.968 12.515 1.00 0.00 ? ? ? ? ? 146 LEU A O 13 ATOM 29825 C CB . LEU A 1 146 ? -10.842 33.500 10.713 1.00 0.00 ? ? ? ? ? 146 LEU A CB 13 ATOM 29826 C CG . LEU A 1 146 ? -9.795 33.759 9.628 1.00 0.00 ? ? ? ? ? 146 LEU A CG 13 ATOM 29827 C CD1 . LEU A 1 146 ? -9.474 35.251 9.520 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 13 ATOM 29828 C CD2 . LEU A 1 146 ? -8.539 32.919 9.866 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 13 ATOM 29829 H H . LEU A 1 146 ? -13.308 34.532 9.710 1.00 0.00 ? ? ? ? ? 146 LEU A H 13 ATOM 29830 H HA . LEU A 1 146 ? -11.908 31.960 9.710 1.00 0.00 ? ? ? ? ? 146 LEU A HA 13 ATOM 29831 H HB2 . LEU A 1 146 ? -11.066 34.446 11.207 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 13 ATOM 29832 H HB3 . LEU A 1 146 ? -10.402 32.845 11.465 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 13 ATOM 29833 H HG . LEU A 1 146 ? -10.212 33.450 8.670 1.00 0.00 ? ? ? ? ? 146 LEU A HG 13 ATOM 29834 H HD11 . LEU A 1 146 ? -8.538 35.460 10.038 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 13 ATOM 29835 H HD12 . LEU A 1 146 ? -9.378 35.527 8.470 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 13 ATOM 29836 H HD13 . LEU A 1 146 ? -10.278 35.829 9.975 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 13 ATOM 29837 H HD21 . LEU A 1 146 ? -8.794 31.860 9.813 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 13 ATOM 29838 H HD22 . LEU A 1 146 ? -7.796 33.152 9.103 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 13 ATOM 29839 H HD23 . LEU A 1 146 ? -8.132 33.145 10.851 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 13 ATOM 29840 N N . SER A 1 147 ? -14.136 31.757 11.039 1.00 0.00 ? ? ? ? ? 147 SER A N 13 ATOM 29841 C CA . SER A 1 147 ? -15.128 31.350 12.020 1.00 0.00 ? ? ? ? ? 147 SER A CA 13 ATOM 29842 C C . SER A 1 147 ? -15.508 29.884 11.801 1.00 0.00 ? ? ? ? ? 147 SER A C 13 ATOM 29843 O O . SER A 1 147 ? -15.463 29.389 10.676 1.00 0.00 ? ? ? ? ? 147 SER A O 13 ATOM 29844 C CB . SER A 1 147 ? -16.372 32.238 11.947 1.00 0.00 ? ? ? ? ? 147 SER A CB 13 ATOM 29845 O OG . SER A 1 147 ? -17.049 32.106 10.700 1.00 0.00 ? ? ? ? ? 147 SER A OG 13 ATOM 29846 H H . SER A 1 147 ? -14.288 31.409 10.114 1.00 0.00 ? ? ? ? ? 147 SER A H 13 ATOM 29847 H HA . SER A 1 147 ? -14.646 31.479 12.989 1.00 0.00 ? ? ? ? ? 147 SER A HA 13 ATOM 29848 H HB2 . SER A 1 147 ? -17.052 31.976 12.758 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 13 ATOM 29849 H HB3 . SER A 1 147 ? -16.084 33.278 12.095 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 13 ATOM 29850 H HG . SER A 1 147 ? -17.773 31.420 10.774 1.00 0.00 ? ? ? ? ? 147 SER A HG 13 ATOM 29851 N N . GLY A 1 148 ? -15.875 29.231 12.894 1.00 0.00 ? ? ? ? ? 148 GLY A N 13 ATOM 29852 C CA . GLY A 1 148 ? -16.263 27.832 12.836 1.00 0.00 ? ? ? ? ? 148 GLY A CA 13 ATOM 29853 C C . GLY A 1 148 ? -17.541 27.652 12.015 1.00 0.00 ? ? ? ? ? 148 GLY A C 13 ATOM 29854 O O . GLY A 1 148 ? -17.969 28.568 11.316 1.00 0.00 ? ? ? ? ? 148 GLY A O 13 ATOM 29855 H H . GLY A 1 148 ? -15.909 29.642 13.805 1.00 0.00 ? ? ? ? ? 148 GLY A H 13 ATOM 29856 H HA2 . GLY A 1 148 ? -15.457 27.246 12.395 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 13 ATOM 29857 H HA3 . GLY A 1 148 ? -16.418 27.452 13.846 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 13 ATOM 29858 N N . PRO A 1 149 ? -18.130 26.431 12.130 1.00 0.00 ? ? ? ? ? 149 PRO A N 13 ATOM 29859 C CA . PRO A 1 149 ? -19.351 26.118 11.408 1.00 0.00 ? ? ? ? ? 149 PRO A CA 13 ATOM 29860 C C . PRO A 1 149 ? -20.560 26.801 12.051 1.00 0.00 ? ? ? ? ? 149 PRO A C 13 ATOM 29861 O O . PRO A 1 149 ? -21.292 27.531 11.385 1.00 0.00 ? ? ? ? ? 149 PRO A O 13 ATOM 29862 C CB . PRO A 1 149 ? -19.444 24.602 11.430 1.00 0.00 ? ? ? ? ? 149 PRO A CB 13 ATOM 29863 C CG . PRO A 1 149 ? -18.530 24.145 12.555 1.00 0.00 ? ? ? ? ? 149 PRO A CG 13 ATOM 29864 C CD . PRO A 1 149 ? -17.652 25.321 12.949 1.00 0.00 ? ? ? ? ? 149 PRO A CD 13 ATOM 29865 H HA . PRO A 1 149 ? -19.302 26.473 10.474 1.00 0.00 ? ? ? ? ? 149 PRO A HA 13 ATOM 29866 H HB2 . PRO A 1 149 ? -20.470 24.276 11.604 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 13 ATOM 29867 H HB3 . PRO A 1 149 ? -19.132 24.177 10.476 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 13 ATOM 29868 H HG2 . PRO A 1 149 ? -19.116 23.803 13.409 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 13 ATOM 29869 H HG3 . PRO A 1 149 ? -17.918 23.303 12.232 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 13 ATOM 29870 H HD2 . PRO A 1 149 ? -17.743 25.545 14.012 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 13 ATOM 29871 H HD3 . PRO A 1 149 ? -16.600 25.112 12.756 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 13 ATOM 29872 N N . SER A 1 150 ? -20.731 26.540 13.339 1.00 0.00 ? ? ? ? ? 150 SER A N 13 ATOM 29873 C CA . SER A 1 150 ? -21.838 27.120 14.079 1.00 0.00 ? ? ? ? ? 150 SER A CA 13 ATOM 29874 C C . SER A 1 150 ? -23.141 26.402 13.722 1.00 0.00 ? ? ? ? ? 150 SER A C 13 ATOM 29875 O O . SER A 1 150 ? -23.807 25.845 14.593 1.00 0.00 ? ? ? ? ? 150 SER A O 13 ATOM 29876 C CB . SER A 1 150 ? -21.964 28.618 13.798 1.00 0.00 ? ? ? ? ? 150 SER A CB 13 ATOM 29877 O OG . SER A 1 150 ? -22.416 29.340 14.941 1.00 0.00 ? ? ? ? ? 150 SER A OG 13 ATOM 29878 H H . SER A 1 150 ? -20.131 25.945 13.873 1.00 0.00 ? ? ? ? ? 150 SER A H 13 ATOM 29879 H HA . SER A 1 150 ? -21.593 26.967 15.131 1.00 0.00 ? ? ? ? ? 150 SER A HA 13 ATOM 29880 H HB2 . SER A 1 150 ? -20.997 29.010 13.481 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 13 ATOM 29881 H HB3 . SER A 1 150 ? -22.657 28.775 12.972 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 13 ATOM 29882 H HG . SER A 1 150 ? -21.643 29.783 15.394 1.00 0.00 ? ? ? ? ? 150 SER A HG 13 ATOM 29883 N N . SER A 1 151 ? -23.465 26.437 12.438 1.00 0.00 ? ? ? ? ? 151 SER A N 13 ATOM 29884 C CA . SER A 1 151 ? -24.676 25.796 11.954 1.00 0.00 ? ? ? ? ? 151 SER A CA 13 ATOM 29885 C C . SER A 1 151 ? -24.526 25.445 10.472 1.00 0.00 ? ? ? ? ? 151 SER A C 13 ATOM 29886 O O . SER A 1 151 ? -24.639 24.280 10.092 1.00 0.00 ? ? ? ? ? 151 SER A O 13 ATOM 29887 C CB . SER A 1 151 ? -25.897 26.694 12.165 1.00 0.00 ? ? ? ? ? 151 SER A CB 13 ATOM 29888 O OG . SER A 1 151 ? -26.665 26.293 13.297 1.00 0.00 ? ? ? ? ? 151 SER A OG 13 ATOM 29889 H H . SER A 1 151 ? -22.918 26.891 11.735 1.00 0.00 ? ? ? ? ? 151 SER A H 13 ATOM 29890 H HA . SER A 1 151 ? -24.783 24.892 12.553 1.00 0.00 ? ? ? ? ? 151 SER A HA 13 ATOM 29891 H HB2 . SER A 1 151 ? -25.569 27.726 12.297 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 13 ATOM 29892 H HB3 . SER A 1 151 ? -26.524 26.670 11.274 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 13 ATOM 29893 H HG . SER A 1 151 ? -27.614 26.588 13.187 1.00 0.00 ? ? ? ? ? 151 SER A HG 13 ATOM 29894 N N . GLY A 1 152 ? -24.274 26.473 9.676 1.00 0.00 ? ? ? ? ? 152 GLY A N 13 ATOM 29895 C CA . GLY A 1 152 ? -24.108 26.287 8.244 1.00 0.00 ? ? ? ? ? 152 GLY A CA 13 ATOM 29896 C C . GLY A 1 152 ? -22.740 26.794 7.781 1.00 0.00 ? ? ? ? ? 152 GLY A C 13 ATOM 29897 O O . GLY A 1 152 ? -22.579 27.189 6.627 1.00 0.00 ? ? ? ? ? 152 GLY A O 13 ATOM 29898 H H . GLY A 1 152 ? -24.184 27.417 9.993 1.00 0.00 ? ? ? ? ? 152 GLY A H 13 ATOM 29899 H HA2 . GLY A 1 152 ? -24.211 25.231 7.996 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 13 ATOM 29900 H HA3 . GLY A 1 152 ? -24.896 26.818 7.711 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 13 ATOM 29901 N N . GLY A 1 1 ? -28.699 19.253 -22.315 1.00 0.00 ? ? ? ? ? 1 GLY A N 14 ATOM 29902 C CA . GLY A 1 1 ? -28.969 17.827 -22.370 1.00 0.00 ? ? ? ? ? 1 GLY A CA 14 ATOM 29903 C C . GLY A 1 1 ? -28.083 17.063 -21.384 1.00 0.00 ? ? ? ? ? 1 GLY A C 14 ATOM 29904 O O . GLY A 1 1 ? -27.270 17.662 -20.681 1.00 0.00 ? ? ? ? ? 1 GLY A O 14 ATOM 29905 H 1H . GLY A 1 1 ? -29.395 19.832 -22.740 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 14 ATOM 29906 H HA2 . GLY A 1 1 ? -30.018 17.642 -22.140 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 14 ATOM 29907 H HA3 . GLY A 1 1 ? -28.794 17.459 -23.381 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 14 ATOM 29908 N N . SER A 1 2 ? -28.270 15.752 -21.362 1.00 0.00 ? ? ? ? ? 2 SER A N 14 ATOM 29909 C CA . SER A 1 2 ? -27.498 14.900 -20.474 1.00 0.00 ? ? ? ? ? 2 SER A CA 14 ATOM 29910 C C . SER A 1 2 ? -27.270 13.534 -21.126 1.00 0.00 ? ? ? ? ? 2 SER A C 14 ATOM 29911 O O . SER A 1 2 ? -28.208 12.755 -21.288 1.00 0.00 ? ? ? ? ? 2 SER A O 14 ATOM 29912 C CB . SER A 1 2 ? -28.199 14.733 -19.124 1.00 0.00 ? ? ? ? ? 2 SER A CB 14 ATOM 29913 O OG . SER A 1 2 ? -27.371 14.074 -18.170 1.00 0.00 ? ? ? ? ? 2 SER A OG 14 ATOM 29914 H H . SER A 1 2 ? -28.933 15.272 -21.937 1.00 0.00 ? ? ? ? ? 2 SER A H 14 ATOM 29915 H HA . SER A 1 2 ? -26.550 15.418 -20.329 1.00 0.00 ? ? ? ? ? 2 SER A HA 14 ATOM 29916 H HB2 . SER A 1 2 ? -28.486 15.712 -18.741 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 14 ATOM 29917 H HB3 . SER A 1 2 ? -29.118 14.163 -19.261 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 14 ATOM 29918 H HG . SER A 1 2 ? -26.411 14.304 -18.333 1.00 0.00 ? ? ? ? ? 2 SER A HG 14 ATOM 29919 N N . SER A 1 3 ? -26.018 13.286 -21.481 1.00 0.00 ? ? ? ? ? 3 SER A N 14 ATOM 29920 C CA . SER A 1 3 ? -25.654 12.029 -22.111 1.00 0.00 ? ? ? ? ? 3 SER A CA 14 ATOM 29921 C C . SER A 1 3 ? -24.149 11.995 -22.383 1.00 0.00 ? ? ? ? ? 3 SER A C 14 ATOM 29922 O O . SER A 1 3 ? -23.622 12.855 -23.087 1.00 0.00 ? ? ? ? ? 3 SER A O 14 ATOM 29923 C CB . SER A 1 3 ? -26.432 11.819 -23.412 1.00 0.00 ? ? ? ? ? 3 SER A CB 14 ATOM 29924 O OG . SER A 1 3 ? -25.989 10.664 -24.119 1.00 0.00 ? ? ? ? ? 3 SER A OG 14 ATOM 29925 H H . SER A 1 3 ? -25.261 13.925 -21.345 1.00 0.00 ? ? ? ? ? 3 SER A H 14 ATOM 29926 H HA . SER A 1 3 ? -25.931 11.256 -21.394 1.00 0.00 ? ? ? ? ? 3 SER A HA 14 ATOM 29927 H HB2 . SER A 1 3 ? -27.494 11.721 -23.187 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 14 ATOM 29928 H HB3 . SER A 1 3 ? -26.321 12.698 -24.047 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 14 ATOM 29929 H HG . SER A 1 3 ? -26.744 10.017 -24.226 1.00 0.00 ? ? ? ? ? 3 SER A HG 14 ATOM 29930 N N . GLY A 1 4 ? -23.498 10.993 -21.809 1.00 0.00 ? ? ? ? ? 4 GLY A N 14 ATOM 29931 C CA . GLY A 1 4 ? -22.064 10.837 -21.980 1.00 0.00 ? ? ? ? ? 4 GLY A CA 14 ATOM 29932 C C . GLY A 1 4 ? -21.650 9.372 -21.820 1.00 0.00 ? ? ? ? ? 4 GLY A C 14 ATOM 29933 O O . GLY A 1 4 ? -22.389 8.573 -21.248 1.00 0.00 ? ? ? ? ? 4 GLY A O 14 ATOM 29934 H H . GLY A 1 4 ? -23.934 10.298 -21.238 1.00 0.00 ? ? ? ? ? 4 GLY A H 14 ATOM 29935 H HA2 . GLY A 1 4 ? -21.771 11.196 -22.967 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 14 ATOM 29936 H HA3 . GLY A 1 4 ? -21.538 11.449 -21.248 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 14 ATOM 29937 N N . SER A 1 5 ? -20.468 9.065 -22.336 1.00 0.00 ? ? ? ? ? 5 SER A N 14 ATOM 29938 C CA . SER A 1 5 ? -19.947 7.712 -22.257 1.00 0.00 ? ? ? ? ? 5 SER A CA 14 ATOM 29939 C C . SER A 1 5 ? -19.268 7.490 -20.904 1.00 0.00 ? ? ? ? ? 5 SER A C 14 ATOM 29940 O O . SER A 1 5 ? -19.017 8.443 -20.168 1.00 0.00 ? ? ? ? ? 5 SER A O 14 ATOM 29941 C CB . SER A 1 5 ? -18.964 7.433 -23.396 1.00 0.00 ? ? ? ? ? 5 SER A CB 14 ATOM 29942 O OG . SER A 1 5 ? -19.609 6.860 -24.530 1.00 0.00 ? ? ? ? ? 5 SER A OG 14 ATOM 29943 H H . SER A 1 5 ? -19.873 9.721 -22.800 1.00 0.00 ? ? ? ? ? 5 SER A H 14 ATOM 29944 H HA . SER A 1 5 ? -20.815 7.061 -22.360 1.00 0.00 ? ? ? ? ? 5 SER A HA 14 ATOM 29945 H HB2 . SER A 1 5 ? -18.475 8.363 -23.689 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 14 ATOM 29946 H HB3 . SER A 1 5 ? -18.182 6.760 -23.044 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 14 ATOM 29947 H HG . SER A 1 5 ? -19.101 6.057 -24.843 1.00 0.00 ? ? ? ? ? 5 SER A HG 14 ATOM 29948 N N . SER A 1 6 ? -18.989 6.227 -20.618 1.00 0.00 ? ? ? ? ? 6 SER A N 14 ATOM 29949 C CA . SER A 1 6 ? -18.343 5.868 -19.366 1.00 0.00 ? ? ? ? ? 6 SER A CA 14 ATOM 29950 C C . SER A 1 6 ? -17.100 5.022 -19.642 1.00 0.00 ? ? ? ? ? 6 SER A C 14 ATOM 29951 O O . SER A 1 6 ? -16.887 4.574 -20.768 1.00 0.00 ? ? ? ? ? 6 SER A O 14 ATOM 29952 C CB . SER A 1 6 ? -19.306 5.114 -18.447 1.00 0.00 ? ? ? ? ? 6 SER A CB 14 ATOM 29953 O OG . SER A 1 6 ? -19.825 3.940 -19.065 1.00 0.00 ? ? ? ? ? 6 SER A OG 14 ATOM 29954 H H . SER A 1 6 ? -19.196 5.458 -21.222 1.00 0.00 ? ? ? ? ? 6 SER A H 14 ATOM 29955 H HA . SER A 1 6 ? -18.066 6.815 -18.902 1.00 0.00 ? ? ? ? ? 6 SER A HA 14 ATOM 29956 H HB2 . SER A 1 6 ? -18.789 4.841 -17.526 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 14 ATOM 29957 H HB3 . SER A 1 6 ? -20.130 5.770 -18.167 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 14 ATOM 29958 H HG . SER A 1 6 ? -20.599 3.589 -18.538 1.00 0.00 ? ? ? ? ? 6 SER A HG 14 ATOM 29959 N N . GLY A 1 7 ? -16.311 4.827 -18.596 1.00 0.00 ? ? ? ? ? 7 GLY A N 14 ATOM 29960 C CA . GLY A 1 7 ? -15.094 4.042 -18.712 1.00 0.00 ? ? ? ? ? 7 GLY A CA 14 ATOM 29961 C C . GLY A 1 7 ? -13.885 4.825 -18.195 1.00 0.00 ? ? ? ? ? 7 GLY A C 14 ATOM 29962 O O . GLY A 1 7 ? -13.800 6.037 -18.383 1.00 0.00 ? ? ? ? ? 7 GLY A O 14 ATOM 29963 H H . GLY A 1 7 ? -16.491 5.195 -17.683 1.00 0.00 ? ? ? ? ? 7 GLY A H 14 ATOM 29964 H HA2 . GLY A 1 7 ? -15.200 3.115 -18.147 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 14 ATOM 29965 H HA3 . GLY A 1 7 ? -14.934 3.764 -19.753 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 14 ATOM 29966 N N . LYS A 1 8 ? -12.980 4.099 -17.555 1.00 0.00 ? ? ? ? ? 8 LYS A N 14 ATOM 29967 C CA . LYS A 1 8 ? -11.779 4.711 -17.011 1.00 0.00 ? ? ? ? ? 8 LYS A CA 14 ATOM 29968 C C . LYS A 1 8 ? -10.575 3.815 -17.310 1.00 0.00 ? ? ? ? ? 8 LYS A C 14 ATOM 29969 O O . LYS A 1 8 ? -10.710 2.595 -17.393 1.00 0.00 ? ? ? ? ? 8 LYS A O 14 ATOM 29970 C CB . LYS A 1 8 ? -11.962 5.018 -15.523 1.00 0.00 ? ? ? ? ? 8 LYS A CB 14 ATOM 29971 C CG . LYS A 1 8 ? -12.486 6.441 -15.317 1.00 0.00 ? ? ? ? ? 8 LYS A CG 14 ATOM 29972 C CD . LYS A 1 8 ? -13.932 6.426 -14.818 1.00 0.00 ? ? ? ? ? 8 LYS A CD 14 ATOM 29973 C CE . LYS A 1 8 ? -14.217 7.637 -13.928 1.00 0.00 ? ? ? ? ? 8 LYS A CE 14 ATOM 29974 N NZ . LYS A 1 8 ? -13.573 7.472 -12.606 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 14 ATOM 29975 H H . LYS A 1 8 ? -13.057 3.113 -17.407 1.00 0.00 ? ? ? ? ? 8 LYS A H 14 ATOM 29976 H HA . LYS A 1 8 ? -11.637 5.663 -17.521 1.00 0.00 ? ? ? ? ? 8 LYS A HA 14 ATOM 29977 H HB2 . LYS A 1 8 ? -12.658 4.303 -15.083 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 14 ATOM 29978 H HB3 . LYS A 1 8 ? -11.012 4.898 -15.004 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 14 ATOM 29979 H HG2 . LYS A 1 8 ? -11.855 6.964 -14.599 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 14 ATOM 29980 H HG3 . LYS A 1 8 ? -12.427 6.993 -16.255 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 14 ATOM 29981 H HD2 . LYS A 1 8 ? -14.614 6.426 -15.668 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 14 ATOM 29982 H HD3 . LYS A 1 8 ? -14.119 5.508 -14.260 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 14 ATOM 29983 H HE2 . LYS A 1 8 ? -13.849 8.543 -14.408 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 14 ATOM 29984 H HE3 . LYS A 1 8 ? -15.293 7.758 -13.802 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 14 ATOM 29985 H HZ1 . LYS A 1 8 ? -12.936 8.227 -12.449 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 14 ATOM 29986 H HZ2 . LYS A 1 8 ? -14.273 7.472 -11.891 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 14 ATOM 29987 H HZ3 . LYS A 1 8 ? -13.075 6.605 -12.584 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 14 ATOM 29988 N N . LYS A 1 9 ? -9.426 4.456 -17.464 1.00 0.00 ? ? ? ? ? 9 LYS A N 14 ATOM 29989 C CA . LYS A 1 9 ? -8.199 3.733 -17.753 1.00 0.00 ? ? ? ? ? 9 LYS A CA 14 ATOM 29990 C C . LYS A 1 9 ? -7.783 2.930 -16.518 1.00 0.00 ? ? ? ? ? 9 LYS A C 14 ATOM 29991 O O . LYS A 1 9 ? -8.236 3.210 -15.410 1.00 0.00 ? ? ? ? ? 9 LYS A O 14 ATOM 29992 C CB . LYS A 1 9 ? -7.118 4.691 -18.256 1.00 0.00 ? ? ? ? ? 9 LYS A CB 14 ATOM 29993 C CG . LYS A 1 9 ? -7.273 4.954 -19.755 1.00 0.00 ? ? ? ? ? 9 LYS A CG 14 ATOM 29994 C CD . LYS A 1 9 ? -7.020 6.427 -20.082 1.00 0.00 ? ? ? ? ? 9 LYS A CD 14 ATOM 29995 C CE . LYS A 1 9 ? -8.323 7.229 -20.045 1.00 0.00 ? ? ? ? ? 9 LYS A CE 14 ATOM 29996 N NZ . LYS A 1 9 ? -8.253 8.376 -20.978 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 14 ATOM 29997 H H . LYS A 1 9 ? -9.325 5.448 -17.395 1.00 0.00 ? ? ? ? ? 9 LYS A H 14 ATOM 29998 H HA . LYS A 1 9 ? -8.414 3.035 -18.562 1.00 0.00 ? ? ? ? ? 9 LYS A HA 14 ATOM 29999 H HB2 . LYS A 1 9 ? -7.178 5.632 -17.710 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 14 ATOM 30000 H HB3 . LYS A 1 9 ? -6.132 4.270 -18.057 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 14 ATOM 30001 H HG2 . LYS A 1 9 ? -6.575 4.329 -20.312 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 14 ATOM 30002 H HG3 . LYS A 1 9 ? -8.277 4.674 -20.075 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 14 ATOM 30003 H HD2 . LYS A 1 9 ? -6.311 6.845 -19.368 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 14 ATOM 30004 H HD3 . LYS A 1 9 ? -6.566 6.511 -21.070 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 14 ATOM 30005 H HE2 . LYS A 1 9 ? -9.161 6.586 -20.312 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 14 ATOM 30006 H HE3 . LYS A 1 9 ? -8.507 7.587 -19.032 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 14 ATOM 30007 H HZ1 . LYS A 1 9 ? -9.162 8.555 -21.354 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 14 ATOM 30008 H HZ2 . LYS A 1 9 ? -7.929 9.185 -20.488 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 14 ATOM 30009 H HZ3 . LYS A 1 9 ? -7.620 8.162 -21.722 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 14 ATOM 30010 N N . PRO A 1 10 ? -6.903 1.921 -16.758 1.00 0.00 ? ? ? ? ? 10 PRO A N 14 ATOM 30011 C CA . PRO A 1 10 ? -6.421 1.076 -15.679 1.00 0.00 ? ? ? ? ? 10 PRO A CA 14 ATOM 30012 C C . PRO A 1 10 ? -5.392 1.816 -14.821 1.00 0.00 ? ? ? ? ? 10 PRO A C 14 ATOM 30013 O O . PRO A 1 10 ? -4.789 2.790 -15.270 1.00 0.00 ? ? ? ? ? 10 PRO A O 14 ATOM 30014 C CB . PRO A 1 10 ? -5.847 -0.152 -16.368 1.00 0.00 ? ? ? ? ? 10 PRO A CB 14 ATOM 30015 C CG . PRO A 1 10 ? -5.607 0.255 -17.813 1.00 0.00 ? ? ? ? ? 10 PRO A CG 14 ATOM 30016 C CD . PRO A 1 10 ? -6.346 1.560 -18.059 1.00 0.00 ? ? ? ? ? 10 PRO A CD 14 ATOM 30017 H HA . PRO A 1 10 ? -7.171 0.839 -15.063 1.00 0.00 ? ? ? ? ? 10 PRO A HA 14 ATOM 30018 H HB2 . PRO A 1 10 ? -4.919 -0.468 -15.892 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 14 ATOM 30019 H HB3 . PRO A 1 10 ? -6.539 -0.992 -16.308 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 14 ATOM 30020 H HG2 . PRO A 1 10 ? -4.541 0.377 -18.003 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 14 ATOM 30021 H HG3 . PRO A 1 10 ? -5.965 -0.520 -18.491 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 14 ATOM 30022 H HD2 . PRO A 1 10 ? -5.671 2.333 -18.429 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 14 ATOM 30023 H HD3 . PRO A 1 10 ? -7.130 1.437 -18.805 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 14 ATOM 30024 N N . LEU A 1 11 ? -5.224 1.325 -13.602 1.00 0.00 ? ? ? ? ? 11 LEU A N 14 ATOM 30025 C CA . LEU A 1 11 ? -4.279 1.927 -12.677 1.00 0.00 ? ? ? ? ? 11 LEU A CA 14 ATOM 30026 C C . LEU A 1 11 ? -2.931 1.213 -12.795 1.00 0.00 ? ? ? ? ? 11 LEU A C 14 ATOM 30027 O O . LEU A 1 11 ? -2.710 0.446 -13.731 1.00 0.00 ? ? ? ? ? 11 LEU A O 14 ATOM 30028 C CB . LEU A 1 11 ? -4.849 1.934 -11.258 1.00 0.00 ? ? ? ? ? 11 LEU A CB 14 ATOM 30029 C CG . LEU A 1 11 ? -5.152 3.311 -10.663 1.00 0.00 ? ? ? ? ? 11 LEU A CG 14 ATOM 30030 C CD1 . LEU A 1 11 ? -6.364 3.948 -11.345 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 14 ATOM 30031 C CD2 . LEU A 1 11 ? -5.327 3.227 -9.146 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 14 ATOM 30032 H H . LEU A 1 11 ? -5.718 0.533 -13.245 1.00 0.00 ? ? ? ? ? 11 LEU A H 14 ATOM 30033 H HA . LEU A 1 11 ? -4.146 2.967 -12.976 1.00 0.00 ? ? ? ? ? 11 LEU A HA 14 ATOM 30034 H HB2 . LEU A 1 11 ? -5.768 1.348 -11.254 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 14 ATOM 30035 H HB3 . LEU A 1 11 ? -4.143 1.425 -10.601 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 14 ATOM 30036 H HG . LEU A 1 11 ? -4.298 3.961 -10.853 1.00 0.00 ? ? ? ? ? 11 LEU A HG 14 ATOM 30037 H HD11 . LEU A 1 11 ? -6.378 5.018 -11.137 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 14 ATOM 30038 H HD12 . LEU A 1 11 ? -6.301 3.788 -12.422 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 14 ATOM 30039 H HD13 . LEU A 1 11 ? -7.278 3.492 -10.963 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 14 ATOM 30040 H HD21 . LEU A 1 11 ? -4.393 2.898 -8.690 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 14 ATOM 30041 H HD22 . LEU A 1 11 ? -5.596 4.208 -8.756 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 14 ATOM 30042 H HD23 . LEU A 1 11 ? -6.117 2.513 -8.910 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 14 ATOM 30043 N N . SER A 1 12 ? -2.064 1.490 -11.832 1.00 0.00 ? ? ? ? ? 12 SER A N 14 ATOM 30044 C CA . SER A 1 12 ? -0.744 0.884 -11.816 1.00 0.00 ? ? ? ? ? 12 SER A CA 14 ATOM 30045 C C . SER A 1 12 ? -0.603 -0.031 -10.598 1.00 0.00 ? ? ? ? ? 12 SER A C 14 ATOM 30046 O O . SER A 1 12 ? -0.914 0.369 -9.477 1.00 0.00 ? ? ? ? ? 12 SER A O 14 ATOM 30047 C CB . SER A 1 12 ? 0.353 1.951 -11.807 1.00 0.00 ? ? ? ? ? 12 SER A CB 14 ATOM 30048 O OG . SER A 1 12 ? 0.029 3.056 -12.648 1.00 0.00 ? ? ? ? ? 12 SER A OG 14 ATOM 30049 H H . SER A 1 12 ? -2.251 2.115 -11.074 1.00 0.00 ? ? ? ? ? 12 SER A H 14 ATOM 30050 H HA . SER A 1 12 ? -0.680 0.306 -12.738 1.00 0.00 ? ? ? ? ? 12 SER A HA 14 ATOM 30051 H HB2 . SER A 1 12 ? 0.507 2.305 -10.788 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 14 ATOM 30052 H HB3 . SER A 1 12 ? 1.293 1.508 -12.137 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 14 ATOM 30053 H HG . SER A 1 12 ? 0.832 3.330 -13.177 1.00 0.00 ? ? ? ? ? 12 SER A HG 14 ATOM 30054 N N . VAL A 1 13 ? -0.134 -1.243 -10.859 1.00 0.00 ? ? ? ? ? 13 VAL A N 14 ATOM 30055 C CA . VAL A 1 13 ? 0.052 -2.218 -9.798 1.00 0.00 ? ? ? ? ? 13 VAL A CA 14 ATOM 30056 C C . VAL A 1 13 ? 1.445 -2.839 -9.921 1.00 0.00 ? ? ? ? ? 13 VAL A C 14 ATOM 30057 O O . VAL A 1 13 ? 1.815 -3.337 -10.982 1.00 0.00 ? ? ? ? ? 13 VAL A O 14 ATOM 30058 C CB . VAL A 1 13 ? -1.072 -3.256 -9.839 1.00 0.00 ? ? ? ? ? 13 VAL A CB 14 ATOM 30059 C CG1 . VAL A 1 13 ? -0.956 -4.235 -8.669 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 14 ATOM 30060 C CG2 . VAL A 1 13 ? -2.443 -2.579 -9.855 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 14 ATOM 30061 H H . VAL A 1 13 ? 0.117 -1.560 -11.774 1.00 0.00 ? ? ? ? ? 13 VAL A H 14 ATOM 30062 H HA . VAL A 1 13 ? -0.014 -1.687 -8.848 1.00 0.00 ? ? ? ? ? 13 VAL A HA 14 ATOM 30063 H HB . VAL A 1 13 ? -0.968 -3.825 -10.763 1.00 0.00 ? ? ? ? ? 13 VAL A HB 14 ATOM 30064 H HG11 . VAL A 1 13 ? -1.228 -3.728 -7.743 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 14 ATOM 30065 H HG12 . VAL A 1 13 ? -1.627 -5.078 -8.833 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 14 ATOM 30066 H HG13 . VAL A 1 13 ? 0.070 -4.596 -8.597 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 14 ATOM 30067 H HG21 . VAL A 1 13 ? -3.208 -3.314 -10.106 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 14 ATOM 30068 H HG22 . VAL A 1 13 ? -2.653 -2.160 -8.870 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 14 ATOM 30069 H HG23 . VAL A 1 13 ? -2.447 -1.782 -10.598 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 14 ATOM 30070 N N . PHE A 1 14 ? 2.178 -2.790 -8.818 1.00 0.00 ? ? ? ? ? 14 PHE A N 14 ATOM 30071 C CA . PHE A 1 14 ? 3.522 -3.341 -8.789 1.00 0.00 ? ? ? ? ? 14 PHE A CA 14 ATOM 30072 C C . PHE A 1 14 ? 3.487 -4.871 -8.765 1.00 0.00 ? ? ? ? ? 14 PHE A C 14 ATOM 30073 O O . PHE A 1 14 ? 3.356 -5.475 -7.702 1.00 0.00 ? ? ? ? ? 14 PHE A O 14 ATOM 30074 C CB . PHE A 1 14 ? 4.184 -2.838 -7.505 1.00 0.00 ? ? ? ? ? 14 PHE A CB 14 ATOM 30075 C CG . PHE A 1 14 ? 5.603 -3.367 -7.287 1.00 0.00 ? ? ? ? ? 14 PHE A CG 14 ATOM 30076 C CD1 . PHE A 1 14 ? 6.602 -3.002 -8.135 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 14 ATOM 30077 C CD2 . PHE A 1 14 ? 5.866 -4.202 -6.247 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 14 ATOM 30078 C CE1 . PHE A 1 14 ? 7.919 -3.493 -7.934 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 14 ATOM 30079 C CE2 . PHE A 1 14 ? 7.183 -4.693 -6.045 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 14 ATOM 30080 C CZ . PHE A 1 14 ? 8.182 -4.328 -6.893 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 14 ATOM 30081 H H . PHE A 1 14 ? 1.870 -2.383 -7.959 1.00 0.00 ? ? ? ? ? 14 PHE A H 14 ATOM 30082 H HA . PHE A 1 14 ? 4.030 -3.006 -9.693 1.00 0.00 ? ? ? ? ? 14 PHE A HA 14 ATOM 30083 H HB2 . PHE A 1 14 ? 4.213 -1.749 -7.525 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 14 ATOM 30084 H HB3 . PHE A 1 14 ? 3.567 -3.124 -6.653 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 14 ATOM 30085 H HD1 . PHE A 1 14 ? 6.392 -2.333 -8.970 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 14 ATOM 30086 H HD2 . PHE A 1 14 ? 5.066 -4.494 -5.567 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 14 ATOM 30087 H HE1 . PHE A 1 14 ? 8.720 -3.201 -8.614 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 14 ATOM 30088 H HE2 . PHE A 1 14 ? 7.394 -5.362 -5.211 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 14 ATOM 30089 H HZ . PHE A 1 14 ? 9.193 -4.705 -6.738 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 14 ATOM 30090 N N . LYS A 1 15 ? 3.606 -5.452 -9.949 1.00 0.00 ? ? ? ? ? 15 LYS A N 14 ATOM 30091 C CA . LYS A 1 15 ? 3.589 -6.900 -10.077 1.00 0.00 ? ? ? ? ? 15 LYS A CA 14 ATOM 30092 C C . LYS A 1 15 ? 4.837 -7.481 -9.410 1.00 0.00 ? ? ? ? ? 15 LYS A C 14 ATOM 30093 O O . LYS A 1 15 ? 5.828 -7.764 -10.080 1.00 0.00 ? ? ? ? ? 15 LYS A O 14 ATOM 30094 C CB . LYS A 1 15 ? 3.430 -7.306 -11.544 1.00 0.00 ? ? ? ? ? 15 LYS A CB 14 ATOM 30095 C CG . LYS A 1 15 ? 2.276 -6.546 -12.202 1.00 0.00 ? ? ? ? ? 15 LYS A CG 14 ATOM 30096 C CD . LYS A 1 15 ? 0.984 -7.363 -12.156 1.00 0.00 ? ? ? ? ? 15 LYS A CD 14 ATOM 30097 C CE . LYS A 1 15 ? -0.241 -6.464 -12.331 1.00 0.00 ? ? ? ? ? 15 LYS A CE 14 ATOM 30098 N NZ . LYS A 1 15 ? -0.864 -6.688 -13.655 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 14 ATOM 30099 H H . LYS A 1 15 ? 3.712 -4.953 -10.809 1.00 0.00 ? ? ? ? ? 15 LYS A H 14 ATOM 30100 H HA . LYS A 1 15 ? 2.710 -7.264 -9.545 1.00 0.00 ? ? ? ? ? 15 LYS A HA 14 ATOM 30101 H HB2 . LYS A 1 15 ? 4.356 -7.106 -12.083 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 14 ATOM 30102 H HB3 . LYS A 1 15 ? 3.248 -8.378 -11.610 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 14 ATOM 30103 H HG2 . LYS A 1 15 ? 2.126 -5.593 -11.692 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 14 ATOM 30104 H HG3 . LYS A 1 15 ? 2.530 -6.317 -13.237 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 14 ATOM 30105 H HD2 . LYS A 1 15 ? 1.000 -8.119 -12.942 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 14 ATOM 30106 H HD3 . LYS A 1 15 ? 0.918 -7.893 -11.206 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 14 ATOM 30107 H HE2 . LYS A 1 15 ? -0.965 -6.667 -11.542 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 14 ATOM 30108 H HE3 . LYS A 1 15 ? 0.052 -5.418 -12.233 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 14 ATOM 30109 H HZ1 . LYS A 1 15 ? -1.573 -7.389 -13.575 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 14 ATOM 30110 H HZ2 . LYS A 1 15 ? -1.273 -5.836 -13.980 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 14 ATOM 30111 H HZ3 . LYS A 1 15 ? -0.167 -6.993 -14.304 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 14 ATOM 30112 N N . GLY A 1 16 ? 4.747 -7.641 -8.098 1.00 0.00 ? ? ? ? ? 16 GLY A N 14 ATOM 30113 C CA . GLY A 1 16 ? 5.856 -8.184 -7.332 1.00 0.00 ? ? ? ? ? 16 GLY A CA 14 ATOM 30114 C C . GLY A 1 16 ? 6.052 -9.672 -7.630 1.00 0.00 ? ? ? ? ? 16 GLY A C 14 ATOM 30115 O O . GLY A 1 16 ? 5.164 -10.320 -8.182 1.00 0.00 ? ? ? ? ? 16 GLY A O 14 ATOM 30116 H H . GLY A 1 16 ? 3.936 -7.408 -7.560 1.00 0.00 ? ? ? ? ? 16 GLY A H 14 ATOM 30117 H HA2 . GLY A 1 16 ? 6.769 -7.638 -7.572 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 14 ATOM 30118 H HA3 . GLY A 1 16 ? 5.671 -8.043 -6.267 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 14 ATOM 30119 N N . PRO A 1 17 ? 7.250 -10.183 -7.240 1.00 0.00 ? ? ? ? ? 17 PRO A N 14 ATOM 30120 C CA . PRO A 1 17 ? 7.574 -11.583 -7.459 1.00 0.00 ? ? ? ? ? 17 PRO A CA 14 ATOM 30121 C C . PRO A 1 17 ? 6.830 -12.479 -6.467 1.00 0.00 ? ? ? ? ? 17 PRO A C 14 ATOM 30122 O O . PRO A 1 17 ? 6.717 -13.685 -6.678 1.00 0.00 ? ? ? ? ? 17 PRO A O 14 ATOM 30123 C CB . PRO A 1 17 ? 9.085 -11.664 -7.316 1.00 0.00 ? ? ? ? ? 17 PRO A CB 14 ATOM 30124 C CG . PRO A 1 17 ? 9.501 -10.408 -6.567 1.00 0.00 ? ? ? ? ? 17 PRO A CG 14 ATOM 30125 C CD . PRO A 1 17 ? 8.325 -9.445 -6.583 1.00 0.00 ? ? ? ? ? 17 PRO A CD 14 ATOM 30126 H HA . PRO A 1 17 ? 7.271 -11.871 -8.367 1.00 0.00 ? ? ? ? ? 17 PRO A HA 14 ATOM 30127 H HB2 . PRO A 1 17 ? 9.377 -12.560 -6.768 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 14 ATOM 30128 H HB3 . PRO A 1 17 ? 9.567 -11.716 -8.292 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 14 ATOM 30129 H HG2 . PRO A 1 17 ? 9.783 -10.650 -5.543 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 14 ATOM 30130 H HG3 . PRO A 1 17 ? 10.373 -9.955 -7.039 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 14 ATOM 30131 H HD2 . PRO A 1 17 ? 8.043 -9.149 -5.573 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 14 ATOM 30132 H HD3 . PRO A 1 17 ? 8.569 -8.532 -7.127 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 14 ATOM 30133 N N . LEU A 1 18 ? 6.341 -11.854 -5.405 1.00 0.00 ? ? ? ? ? 18 LEU A N 14 ATOM 30134 C CA . LEU A 1 18 ? 5.612 -12.580 -4.380 1.00 0.00 ? ? ? ? ? 18 LEU A CA 14 ATOM 30135 C C . LEU A 1 18 ? 4.243 -11.927 -4.175 1.00 0.00 ? ? ? ? ? 18 LEU A C 14 ATOM 30136 O O . LEU A 1 18 ? 3.229 -12.445 -4.640 1.00 0.00 ? ? ? ? ? 18 LEU A O 14 ATOM 30137 C CB . LEU A 1 18 ? 6.443 -12.680 -3.099 1.00 0.00 ? ? ? ? ? 18 LEU A CB 14 ATOM 30138 C CG . LEU A 1 18 ? 7.961 -12.727 -3.287 1.00 0.00 ? ? ? ? ? 18 LEU A CG 14 ATOM 30139 C CD1 . LEU A 1 18 ? 8.685 -12.501 -1.958 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 14 ATOM 30140 C CD2 . LEU A 1 18 ? 8.390 -14.032 -3.959 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 14 ATOM 30141 H H . LEU A 1 18 ? 6.438 -10.872 -5.240 1.00 0.00 ? ? ? ? ? 18 LEU A H 14 ATOM 30142 H HA . LEU A 1 18 ? 5.459 -13.596 -4.744 1.00 0.00 ? ? ? ? ? 18 LEU A HA 14 ATOM 30143 H HB2 . LEU A 1 18 ? 6.201 -11.826 -2.465 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 14 ATOM 30144 H HB3 . LEU A 1 18 ? 6.136 -13.575 -2.559 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 14 ATOM 30145 H HG . LEU A 1 18 ? 8.248 -11.913 -3.952 1.00 0.00 ? ? ? ? ? 18 LEU A HG 14 ATOM 30146 H HD11 . LEU A 1 18 ? 8.401 -11.531 -1.550 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 14 ATOM 30147 H HD12 . LEU A 1 18 ? 8.407 -13.286 -1.255 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 14 ATOM 30148 H HD13 . LEU A 1 18 ? 9.762 -12.525 -2.123 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 14 ATOM 30149 H HD21 . LEU A 1 18 ? 7.577 -14.405 -4.582 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 14 ATOM 30150 H HD22 . LEU A 1 18 ? 9.268 -13.851 -4.578 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 14 ATOM 30151 H HD23 . LEU A 1 18 ? 8.630 -14.772 -3.195 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 14 ATOM 30152 N N . LEU A 1 19 ? 4.259 -10.800 -3.479 1.00 0.00 ? ? ? ? ? 19 LEU A N 14 ATOM 30153 C CA . LEU A 1 19 ? 3.031 -10.071 -3.207 1.00 0.00 ? ? ? ? ? 19 LEU A CA 14 ATOM 30154 C C . LEU A 1 19 ? 3.049 -8.748 -3.975 1.00 0.00 ? ? ? ? ? 19 LEU A C 14 ATOM 30155 O O . LEU A 1 19 ? 3.972 -7.949 -3.823 1.00 0.00 ? ? ? ? ? 19 LEU A O 14 ATOM 30156 C CB . LEU A 1 19 ? 2.830 -9.905 -1.700 1.00 0.00 ? ? ? ? ? 19 LEU A CB 14 ATOM 30157 C CG . LEU A 1 19 ? 1.378 -9.877 -1.216 1.00 0.00 ? ? ? ? ? 19 LEU A CG 14 ATOM 30158 C CD1 . LEU A 1 19 ? 0.406 -9.918 -2.397 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 14 ATOM 30159 C CD2 . LEU A 1 19 ? 1.112 -11.002 -0.215 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 14 ATOM 30160 H H . LEU A 1 19 ? 5.088 -10.385 -3.105 1.00 0.00 ? ? ? ? ? 19 LEU A H 14 ATOM 30161 H HA . LEU A 1 19 ? 2.204 -10.675 -3.579 1.00 0.00 ? ? ? ? ? 19 LEU A HA 14 ATOM 30162 H HB2 . LEU A 1 19 ? 3.345 -10.720 -1.192 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 14 ATOM 30163 H HB3 . LEU A 1 19 ? 3.314 -8.979 -1.388 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 14 ATOM 30164 H HG . LEU A 1 19 ? 1.210 -8.935 -0.694 1.00 0.00 ? ? ? ? ? 19 LEU A HG 14 ATOM 30165 H HD11 . LEU A 1 19 ? 0.682 -9.151 -3.122 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 14 ATOM 30166 H HD12 . LEU A 1 19 ? 0.451 -10.898 -2.871 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 14 ATOM 30167 H HD13 . LEU A 1 19 ? -0.607 -9.732 -2.040 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 14 ATOM 30168 H HD21 . LEU A 1 19 ? 1.533 -11.933 -0.595 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 14 ATOM 30169 H HD22 . LEU A 1 19 ? 1.575 -10.756 0.740 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 14 ATOM 30170 H HD23 . LEU A 1 19 ? 0.037 -11.120 -0.078 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 14 ATOM 30171 N N . HIS A 1 20 ? 2.017 -8.556 -4.784 1.00 0.00 ? ? ? ? ? 20 HIS A N 14 ATOM 30172 C CA . HIS A 1 20 ? 1.902 -7.343 -5.575 1.00 0.00 ? ? ? ? ? 20 HIS A CA 14 ATOM 30173 C C . HIS A 1 20 ? 1.484 -6.179 -4.674 1.00 0.00 ? ? ? ? ? 20 HIS A C 14 ATOM 30174 O O . HIS A 1 20 ? 0.936 -6.392 -3.594 1.00 0.00 ? ? ? ? ? 20 HIS A O 14 ATOM 30175 C CB . HIS A 1 20 ? 0.949 -7.552 -6.754 1.00 0.00 ? ? ? ? ? 20 HIS A CB 14 ATOM 30176 C CG . HIS A 1 20 ? 1.481 -8.483 -7.817 1.00 0.00 ? ? ? ? ? 20 HIS A CG 14 ATOM 30177 N ND1 . HIS A 1 20 ? 0.812 -8.726 -9.004 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 14 ATOM 30178 C CD2 . HIS A 1 20 ? 2.623 -9.227 -7.859 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 14 ATOM 30179 C CE1 . HIS A 1 20 ? 1.529 -9.580 -9.720 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 14 ATOM 30180 N NE2 . HIS A 1 20 ? 2.650 -9.890 -9.009 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 14 ATOM 30181 H H . HIS A 1 20 ? 1.270 -9.210 -4.902 1.00 0.00 ? ? ? ? ? 20 HIS A H 14 ATOM 30182 H HA . HIS A 1 20 ? 2.893 -7.139 -5.981 1.00 0.00 ? ? ? ? ? 20 HIS A HA 14 ATOM 30183 H HB2 . HIS A 1 20 ? 0.004 -7.947 -6.379 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 14 ATOM 30184 H HB3 . HIS A 1 20 ? 0.731 -6.585 -7.208 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 14 ATOM 30185 H HD1 . HIS A 1 20 ? -0.063 -8.326 -9.275 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 14 ATOM 30186 H HD2 . HIS A 1 20 ? 3.385 -9.270 -7.080 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 14 ATOM 30187 H HE1 . HIS A 1 20 ? 1.267 -9.967 -10.705 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 14 ATOM 30188 N N . ILE A 1 21 ? 1.760 -4.975 -5.152 1.00 0.00 ? ? ? ? ? 21 ILE A N 14 ATOM 30189 C CA . ILE A 1 21 ? 1.420 -3.777 -4.403 1.00 0.00 ? ? ? ? ? 21 ILE A CA 14 ATOM 30190 C C . ILE A 1 21 ? 0.469 -2.914 -5.234 1.00 0.00 ? ? ? ? ? 21 ILE A C 14 ATOM 30191 O O . ILE A 1 21 ? 0.724 -2.659 -6.410 1.00 0.00 ? ? ? ? ? 21 ILE A O 14 ATOM 30192 C CB . ILE A 1 21 ? 2.687 -3.044 -3.959 1.00 0.00 ? ? ? ? ? 21 ILE A CB 14 ATOM 30193 C CG1 . ILE A 1 21 ? 3.762 -4.033 -3.503 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 14 ATOM 30194 C CG2 . ILE A 1 21 ? 2.371 -2.004 -2.883 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 14 ATOM 30195 C CD1 . ILE A 1 21 ? 3.685 -4.267 -1.993 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 14 ATOM 30196 H H . ILE A 1 21 ? 2.206 -4.810 -6.031 1.00 0.00 ? ? ? ? ? 21 ILE A H 14 ATOM 30197 H HA . ILE A 1 21 ? 0.898 -4.094 -3.499 1.00 0.00 ? ? ? ? ? 21 ILE A HA 14 ATOM 30198 H HB . ILE A 1 21 ? 3.089 -2.506 -4.818 1.00 0.00 ? ? ? ? ? 21 ILE A HB 14 ATOM 30199 H HG12 . ILE A 1 21 ? 3.636 -4.980 -4.028 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 14 ATOM 30200 H HG13 . ILE A 1 21 ? 4.748 -3.651 -3.766 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 14 ATOM 30201 H HG21 . ILE A 1 21 ? 1.494 -2.319 -2.319 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 14 ATOM 30202 H HG22 . ILE A 1 21 ? 3.222 -1.909 -2.208 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 14 ATOM 30203 H HG23 . ILE A 1 21 ? 2.174 -1.041 -3.355 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 14 ATOM 30204 H HD11 . ILE A 1 21 ? 3.968 -5.296 -1.770 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 14 ATOM 30205 H HD12 . ILE A 1 21 ? 4.366 -3.585 -1.485 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 14 ATOM 30206 H HD13 . ILE A 1 21 ? 2.667 -4.088 -1.648 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 14 ATOM 30207 N N . SER A 1 22 ? -0.608 -2.487 -4.590 1.00 0.00 ? ? ? ? ? 22 SER A N 14 ATOM 30208 C CA . SER A 1 22 ? -1.598 -1.658 -5.256 1.00 0.00 ? ? ? ? ? 22 SER A CA 14 ATOM 30209 C C . SER A 1 22 ? -2.033 -0.519 -4.331 1.00 0.00 ? ? ? ? ? 22 SER A C 14 ATOM 30210 O O . SER A 1 22 ? -2.563 -0.762 -3.248 1.00 0.00 ? ? ? ? ? 22 SER A O 14 ATOM 30211 C CB . SER A 1 22 ? -2.811 -2.485 -5.685 1.00 0.00 ? ? ? ? ? 22 SER A CB 14 ATOM 30212 O OG . SER A 1 22 ? -3.442 -1.947 -6.844 1.00 0.00 ? ? ? ? ? 22 SER A OG 14 ATOM 30213 H H . SER A 1 22 ? -0.808 -2.699 -3.634 1.00 0.00 ? ? ? ? ? 22 SER A H 14 ATOM 30214 H HA . SER A 1 22 ? -1.097 -1.263 -6.139 1.00 0.00 ? ? ? ? ? 22 SER A HA 14 ATOM 30215 H HB2 . SER A 1 22 ? -2.498 -3.510 -5.886 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 14 ATOM 30216 H HB3 . SER A 1 22 ? -3.530 -2.527 -4.867 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 14 ATOM 30217 H HG . SER A 1 22 ? -3.185 -0.987 -6.958 1.00 0.00 ? ? ? ? ? 22 SER A HG 14 ATOM 30218 N N . PRO A 1 23 ? -1.787 0.732 -4.805 1.00 0.00 ? ? ? ? ? 23 PRO A N 14 ATOM 30219 C CA . PRO A 1 23 ? -1.155 0.931 -6.098 1.00 0.00 ? ? ? ? ? 23 PRO A CA 14 ATOM 30220 C C . PRO A 1 23 ? 0.342 0.625 -6.030 1.00 0.00 ? ? ? ? ? 23 PRO A C 14 ATOM 30221 O O . PRO A 1 23 ? 0.801 -0.045 -5.106 1.00 0.00 ? ? ? ? ? 23 PRO A O 14 ATOM 30222 C CB . PRO A 1 23 ? -1.449 2.378 -6.460 1.00 0.00 ? ? ? ? ? 23 PRO A CB 14 ATOM 30223 C CG . PRO A 1 23 ? -1.831 3.065 -5.159 1.00 0.00 ? ? ? ? ? 23 PRO A CG 14 ATOM 30224 C CD . PRO A 1 23 ? -2.102 1.985 -4.124 1.00 0.00 ? ? ? ? ? 23 PRO A CD 14 ATOM 30225 H HA . PRO A 1 23 ? -1.534 0.296 -6.771 1.00 0.00 ? ? ? ? ? 23 PRO A HA 14 ATOM 30226 H HB2 . PRO A 1 23 ? -0.578 2.853 -6.912 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 14 ATOM 30227 H HB3 . PRO A 1 23 ? -2.259 2.442 -7.187 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 14 ATOM 30228 H HG2 . PRO A 1 23 ? -1.027 3.721 -4.824 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 14 ATOM 30229 H HG3 . PRO A 1 23 ? -2.713 3.688 -5.301 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 14 ATOM 30230 H HD2 . PRO A 1 23 ? -1.482 2.121 -3.238 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 14 ATOM 30231 H HD3 . PRO A 1 23 ? -3.140 2.005 -3.793 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 14 ATOM 30232 N N . ALA A 1 24 ? 1.063 1.130 -7.021 1.00 0.00 ? ? ? ? ? 24 ALA A N 14 ATOM 30233 C CA . ALA A 1 24 ? 2.499 0.918 -7.085 1.00 0.00 ? ? ? ? ? 24 ALA A CA 14 ATOM 30234 C C . ALA A 1 24 ? 3.193 1.858 -6.098 1.00 0.00 ? ? ? ? ? 24 ALA A C 14 ATOM 30235 O O . ALA A 1 24 ? 3.299 1.549 -4.911 1.00 0.00 ? ? ? ? ? 24 ALA A O 14 ATOM 30236 C CB . ALA A 1 24 ? 2.981 1.123 -8.523 1.00 0.00 ? ? ? ? ? 24 ALA A CB 14 ATOM 30237 H H . ALA A 1 24 ? 0.682 1.673 -7.769 1.00 0.00 ? ? ? ? ? 24 ALA A H 14 ATOM 30238 H HA . ALA A 1 24 ? 2.696 -0.114 -6.793 1.00 0.00 ? ? ? ? ? 24 ALA A HA 14 ATOM 30239 H HB1 . ALA A 1 24 ? 2.994 0.165 -9.042 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 14 ATOM 30240 H HB2 . ALA A 1 24 ? 2.307 1.807 -9.038 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 14 ATOM 30241 H HB3 . ALA A 1 24 ? 3.987 1.544 -8.512 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 14 ATOM 30242 N N . GLU A 1 25 ? 3.649 2.985 -6.623 1.00 0.00 ? ? ? ? ? 25 GLU A N 14 ATOM 30243 C CA . GLU A 1 25 ? 4.330 3.972 -5.802 1.00 0.00 ? ? ? ? ? 25 GLU A CA 14 ATOM 30244 C C . GLU A 1 25 ? 3.636 5.331 -5.920 1.00 0.00 ? ? ? ? ? 25 GLU A C 14 ATOM 30245 O O . GLU A 1 25 ? 4.234 6.298 -6.387 1.00 0.00 ? ? ? ? ? 25 GLU A O 14 ATOM 30246 C CB . GLU A 1 25 ? 5.808 4.076 -6.184 1.00 0.00 ? ? ? ? ? 25 GLU A CB 14 ATOM 30247 C CG . GLU A 1 25 ? 6.662 3.136 -5.331 1.00 0.00 ? ? ? ? ? 25 GLU A CG 14 ATOM 30248 C CD . GLU A 1 25 ? 8.071 3.699 -5.138 1.00 0.00 ? ? ? ? ? 25 GLU A CD 14 ATOM 30249 O OE1 . GLU A 1 25 ? 8.167 4.805 -4.563 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 14 ATOM 30250 O OE2 . GLU A 1 25 ? 9.022 3.011 -5.570 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 14 ATOM 30251 H H . GLU A 1 25 ? 3.558 3.228 -7.589 1.00 0.00 ? ? ? ? ? 25 GLU A H 14 ATOM 30252 H HA . GLU A 1 25 ? 4.250 3.603 -4.780 1.00 0.00 ? ? ? ? ? 25 GLU A HA 14 ATOM 30253 H HB2 . GLU A 1 25 ? 5.933 3.831 -7.238 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 14 ATOM 30254 H HB3 . GLU A 1 25 ? 6.149 5.103 -6.053 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 14 ATOM 30255 H HG2 . GLU A 1 25 ? 6.189 2.990 -4.360 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 14 ATOM 30256 H HG3 . GLU A 1 25 ? 6.720 2.158 -5.808 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 14 ATOM 30257 N N . GLU A 1 26 ? 2.384 5.359 -5.488 1.00 0.00 ? ? ? ? ? 26 GLU A N 14 ATOM 30258 C CA . GLU A 1 26 ? 1.602 6.583 -5.539 1.00 0.00 ? ? ? ? ? 26 GLU A CA 14 ATOM 30259 C C . GLU A 1 26 ? 0.389 6.477 -4.612 1.00 0.00 ? ? ? ? ? 26 GLU A C 14 ATOM 30260 O O . GLU A 1 26 ? -0.600 5.829 -4.951 1.00 0.00 ? ? ? ? ? 26 GLU A O 14 ATOM 30261 C CB . GLU A 1 26 ? 1.172 6.899 -6.972 1.00 0.00 ? ? ? ? ? 26 GLU A CB 14 ATOM 30262 C CG . GLU A 1 26 ? 0.240 5.815 -7.517 1.00 0.00 ? ? ? ? ? 26 GLU A CG 14 ATOM 30263 C CD . GLU A 1 26 ? -1.167 6.369 -7.753 1.00 0.00 ? ? ? ? ? 26 GLU A CD 14 ATOM 30264 O OE1 . GLU A 1 26 ? -1.660 6.199 -8.889 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 14 ATOM 30265 O OE2 . GLU A 1 26 ? -1.717 6.949 -6.792 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 14 ATOM 30266 H H . GLU A 1 26 ? 1.905 4.567 -5.109 1.00 0.00 ? ? ? ? ? 26 GLU A H 14 ATOM 30267 H HA . GLU A 1 26 ? 2.271 7.368 -5.185 1.00 0.00 ? ? ? ? ? 26 GLU A HA 14 ATOM 30268 H HB2 . GLU A 1 26 ? 0.667 7.865 -7.000 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 14 ATOM 30269 H HB3 . GLU A 1 26 ? 2.051 6.981 -7.611 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 14 ATOM 30270 H HG2 . GLU A 1 26 ? 0.641 5.421 -8.450 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 14 ATOM 30271 H HG3 . GLU A 1 26 ? 0.194 4.983 -6.813 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 14 ATOM 30272 N N . LEU A 1 27 ? 0.505 7.124 -3.462 1.00 0.00 ? ? ? ? ? 27 LEU A N 14 ATOM 30273 C CA . LEU A 1 27 ? -0.570 7.111 -2.485 1.00 0.00 ? ? ? ? ? 27 LEU A CA 14 ATOM 30274 C C . LEU A 1 27 ? -1.364 8.415 -2.588 1.00 0.00 ? ? ? ? ? 27 LEU A C 14 ATOM 30275 O O . LEU A 1 27 ? -0.797 9.501 -2.484 1.00 0.00 ? ? ? ? ? 27 LEU A O 14 ATOM 30276 C CB . LEU A 1 27 ? -0.018 6.837 -1.084 1.00 0.00 ? ? ? ? ? 27 LEU A CB 14 ATOM 30277 C CG . LEU A 1 27 ? -0.736 5.752 -0.280 1.00 0.00 ? ? ? ? ? 27 LEU A CG 14 ATOM 30278 C CD1 . LEU A 1 27 ? -0.955 4.496 -1.127 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 14 ATOM 30279 C CD2 . LEU A 1 27 ? 0.013 5.444 1.018 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 14 ATOM 30280 H H . LEU A 1 27 ? 1.313 7.649 -3.195 1.00 0.00 ? ? ? ? ? 27 LEU A H 14 ATOM 30281 H HA . LEU A 1 27 ? -1.232 6.282 -2.738 1.00 0.00 ? ? ? ? ? 27 LEU A HA 14 ATOM 30282 H HB2 . LEU A 1 27 ? 1.032 6.558 -1.178 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 14 ATOM 30283 H HB3 . LEU A 1 27 ? -0.051 7.765 -0.514 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 14 ATOM 30284 H HG . LEU A 1 27 ? -1.721 6.128 -0.002 1.00 0.00 ? ? ? ? ? 27 LEU A HG 14 ATOM 30285 H HD11 . LEU A 1 27 ? -0.408 4.591 -2.065 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 14 ATOM 30286 H HD12 . LEU A 1 27 ? -0.594 3.623 -0.583 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 14 ATOM 30287 H HD13 . LEU A 1 27 ? -2.018 4.380 -1.337 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 14 ATOM 30288 H HD21 . LEU A 1 27 ? -0.226 4.432 1.345 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 14 ATOM 30289 H HD22 . LEU A 1 27 ? 1.087 5.525 0.845 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 14 ATOM 30290 H HD23 . LEU A 1 27 ? -0.286 6.155 1.787 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 14 ATOM 30291 N N . TYR A 1 28 ? -2.664 8.264 -2.792 1.00 0.00 ? ? ? ? ? 28 TYR A N 14 ATOM 30292 C CA . TYR A 1 28 ? -3.542 9.416 -2.911 1.00 0.00 ? ? ? ? ? 28 TYR A CA 14 ATOM 30293 C C . TYR A 1 28 ? -4.606 9.410 -1.811 1.00 0.00 ? ? ? ? ? 28 TYR A C 14 ATOM 30294 O O . TYR A 1 28 ? -5.641 8.761 -1.948 1.00 0.00 ? ? ? ? ? 28 TYR A O 14 ATOM 30295 C CB . TYR A 1 28 ? -4.230 9.283 -4.271 1.00 0.00 ? ? ? ? ? 28 TYR A CB 14 ATOM 30296 C CG . TYR A 1 28 ? -3.619 10.159 -5.366 1.00 0.00 ? ? ? ? ? 28 TYR A CG 14 ATOM 30297 C CD1 . TYR A 1 28 ? -3.379 9.630 -6.619 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 14 ATOM 30298 C CD2 . TYR A 1 28 ? -3.309 11.477 -5.102 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 14 ATOM 30299 C CE1 . TYR A 1 28 ? -2.804 10.455 -7.649 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 14 ATOM 30300 C CE2 . TYR A 1 28 ? -2.734 12.302 -6.133 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 14 ATOM 30301 C CZ . TYR A 1 28 ? -2.510 11.750 -7.356 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 14 ATOM 30302 O OH . TYR A 1 28 ? -1.966 12.529 -8.329 1.00 0.00 ? ? ? ? ? 28 TYR A OH 14 ATOM 30303 H H . TYR A 1 28 ? -3.118 7.376 -2.876 1.00 0.00 ? ? ? ? ? 28 TYR A H 14 ATOM 30304 H HA . TYR A 1 28 ? -2.933 10.314 -2.813 1.00 0.00 ? ? ? ? ? 28 TYR A HA 14 ATOM 30305 H HB2 . TYR A 1 28 ? -4.188 8.240 -4.588 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 14 ATOM 30306 H HB3 . TYR A 1 28 ? -5.284 9.539 -4.160 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 14 ATOM 30307 H HD1 . TYR A 1 28 ? -3.624 8.589 -6.827 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 14 ATOM 30308 H HD2 . TYR A 1 28 ? -3.499 11.894 -4.113 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 14 ATOM 30309 H HE1 . TYR A 1 28 ? -2.609 10.051 -8.643 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 14 ATOM 30310 H HE2 . TYR A 1 28 ? -2.484 13.345 -5.938 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 14 ATOM 30311 H HH . TYR A 1 28 ? -2.691 12.958 -8.868 1.00 0.00 ? ? ? ? ? 28 TYR A HH 14 ATOM 30312 N N . PHE A 1 29 ? -4.313 10.142 -0.746 1.00 0.00 ? ? ? ? ? 29 PHE A N 14 ATOM 30313 C CA . PHE A 1 29 ? -5.232 10.230 0.376 1.00 0.00 ? ? ? ? ? 29 PHE A CA 14 ATOM 30314 C C . PHE A 1 29 ? -6.345 11.241 0.096 1.00 0.00 ? ? ? ? ? 29 PHE A C 14 ATOM 30315 O O . PHE A 1 29 ? -6.134 12.448 0.208 1.00 0.00 ? ? ? ? ? 29 PHE A O 14 ATOM 30316 C CB . PHE A 1 29 ? -4.419 10.704 1.583 1.00 0.00 ? ? ? ? ? 29 PHE A CB 14 ATOM 30317 C CG . PHE A 1 29 ? -3.462 9.649 2.142 1.00 0.00 ? ? ? ? ? 29 PHE A CG 14 ATOM 30318 C CD1 . PHE A 1 29 ? -2.333 9.325 1.456 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 14 ATOM 30319 C CD2 . PHE A 1 29 ? -3.740 9.036 3.323 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 14 ATOM 30320 C CE1 . PHE A 1 29 ? -1.444 8.346 1.975 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 14 ATOM 30321 C CE2 . PHE A 1 29 ? -2.851 8.057 3.842 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 14 ATOM 30322 C CZ . PHE A 1 29 ? -1.722 7.733 3.157 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 14 ATOM 30323 H H . PHE A 1 29 ? -3.469 10.667 -0.643 1.00 0.00 ? ? ? ? ? 29 PHE A H 14 ATOM 30324 H HA . PHE A 1 29 ? -5.669 9.241 0.515 1.00 0.00 ? ? ? ? ? 29 PHE A HA 14 ATOM 30325 H HB2 . PHE A 1 29 ? -3.846 11.586 1.298 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 14 ATOM 30326 H HB3 . PHE A 1 29 ? -5.106 11.011 2.372 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 14 ATOM 30327 H HD1 . PHE A 1 29 ? -2.110 9.816 0.509 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 14 ATOM 30328 H HD2 . PHE A 1 29 ? -4.645 9.296 3.873 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 14 ATOM 30329 H HE1 . PHE A 1 29 ? -0.539 8.086 1.426 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 14 ATOM 30330 H HE2 . PHE A 1 29 ? -3.074 7.566 4.789 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 14 ATOM 30331 H HZ . PHE A 1 29 ? -1.040 6.982 3.555 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 14 ATOM 30332 N N . GLY A 1 30 ? -7.505 10.712 -0.262 1.00 0.00 ? ? ? ? ? 30 GLY A N 14 ATOM 30333 C CA . GLY A 1 30 ? -8.652 11.555 -0.559 1.00 0.00 ? ? ? ? ? 30 GLY A CA 14 ATOM 30334 C C . GLY A 1 30 ? -8.749 11.839 -2.059 1.00 0.00 ? ? ? ? ? 30 GLY A C 14 ATOM 30335 O O . GLY A 1 30 ? -8.203 12.828 -2.544 1.00 0.00 ? ? ? ? ? 30 GLY A O 14 ATOM 30336 H H . GLY A 1 30 ? -7.668 9.730 -0.350 1.00 0.00 ? ? ? ? ? 30 GLY A H 14 ATOM 30337 H HA2 . GLY A 1 30 ? -9.564 11.066 -0.217 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 14 ATOM 30338 H HA3 . GLY A 1 30 ? -8.569 12.494 -0.012 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 14 ATOM 30339 N N . SER A 1 31 ? -9.450 10.953 -2.752 1.00 0.00 ? ? ? ? ? 31 SER A N 14 ATOM 30340 C CA . SER A 1 31 ? -9.626 11.096 -4.187 1.00 0.00 ? ? ? ? ? 31 SER A CA 14 ATOM 30341 C C . SER A 1 31 ? -11.065 11.514 -4.499 1.00 0.00 ? ? ? ? ? 31 SER A C 14 ATOM 30342 O O . SER A 1 31 ? -12.011 10.823 -4.121 1.00 0.00 ? ? ? ? ? 31 SER A O 14 ATOM 30343 C CB . SER A 1 31 ? -9.281 9.797 -4.917 1.00 0.00 ? ? ? ? ? 31 SER A CB 14 ATOM 30344 O OG . SER A 1 31 ? -7.982 9.322 -4.575 1.00 0.00 ? ? ? ? ? 31 SER A OG 14 ATOM 30345 H H . SER A 1 31 ? -9.891 10.151 -2.350 1.00 0.00 ? ? ? ? ? 31 SER A H 14 ATOM 30346 H HA . SER A 1 31 ? -8.928 11.878 -4.487 1.00 0.00 ? ? ? ? ? 31 SER A HA 14 ATOM 30347 H HB2 . SER A 1 31 ? -10.022 9.035 -4.672 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 14 ATOM 30348 H HB3 . SER A 1 31 ? -9.336 9.960 -5.993 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 14 ATOM 30349 H HG . SER A 1 31 ? -7.983 8.322 -4.535 1.00 0.00 ? ? ? ? ? 31 SER A HG 14 ATOM 30350 N N . ILE A 1 32 ? -11.185 12.641 -5.184 1.00 0.00 ? ? ? ? ? 32 ILE A N 14 ATOM 30351 C CA . ILE A 1 32 ? -12.493 13.158 -5.550 1.00 0.00 ? ? ? ? ? 32 ILE A CA 14 ATOM 30352 C C . ILE A 1 32 ? -13.221 13.631 -4.290 1.00 0.00 ? ? ? ? ? 32 ILE A C 14 ATOM 30353 O O . ILE A 1 32 ? -13.323 14.832 -4.042 1.00 0.00 ? ? ? ? ? 32 ILE A O 14 ATOM 30354 C CB . ILE A 1 32 ? -13.273 12.119 -6.358 1.00 0.00 ? ? ? ? ? 32 ILE A CB 14 ATOM 30355 C CG1 . ILE A 1 32 ? -12.437 11.591 -7.525 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 14 ATOM 30356 C CG2 . ILE A 1 32 ? -14.617 12.683 -6.823 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 14 ATOM 30357 C CD1 . ILE A 1 32 ? -12.299 10.069 -7.457 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 14 ATOM 30358 H H . ILE A 1 32 ? -10.411 13.196 -5.487 1.00 0.00 ? ? ? ? ? 32 ILE A H 14 ATOM 30359 H HA . ILE A 1 32 ? -12.333 14.018 -6.201 1.00 0.00 ? ? ? ? ? 32 ILE A HA 14 ATOM 30360 H HB . ILE A 1 32 ? -13.488 11.272 -5.707 1.00 0.00 ? ? ? ? ? 32 ILE A HB 14 ATOM 30361 H HG12 . ILE A 1 32 ? -12.904 11.875 -8.469 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 14 ATOM 30362 H HG13 . ILE A 1 32 ? -11.449 12.051 -7.507 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 14 ATOM 30363 H HG21 . ILE A 1 32 ? -14.466 13.292 -7.715 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 14 ATOM 30364 H HG22 . ILE A 1 32 ? -15.295 11.861 -7.055 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 14 ATOM 30365 H HG23 . ILE A 1 32 ? -15.047 13.297 -6.032 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 14 ATOM 30366 H HD11 . ILE A 1 32 ? -11.375 9.766 -7.950 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 14 ATOM 30367 H HD12 . ILE A 1 32 ? -12.274 9.753 -6.413 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 14 ATOM 30368 H HD13 . ILE A 1 32 ? -13.148 9.604 -7.957 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 14 ATOM 30369 N N . GLU A 1 33 ? -13.707 12.663 -3.528 1.00 0.00 ? ? ? ? ? 33 GLU A N 14 ATOM 30370 C CA . GLU A 1 33 ? -14.422 12.966 -2.300 1.00 0.00 ? ? ? ? ? 33 GLU A CA 14 ATOM 30371 C C . GLU A 1 33 ? -13.440 13.380 -1.202 1.00 0.00 ? ? ? ? ? 33 GLU A C 14 ATOM 30372 O O . GLU A 1 33 ? -12.385 12.767 -1.044 1.00 0.00 ? ? ? ? ? 33 GLU A O 14 ATOM 30373 C CB . GLU A 1 33 ? -15.273 11.775 -1.853 1.00 0.00 ? ? ? ? ? 33 GLU A CB 14 ATOM 30374 C CG . GLU A 1 33 ? -16.657 11.815 -2.505 1.00 0.00 ? ? ? ? ? 33 GLU A CG 14 ATOM 30375 C CD . GLU A 1 33 ? -17.752 11.487 -1.488 1.00 0.00 ? ? ? ? ? 33 GLU A CD 14 ATOM 30376 O OE1 . GLU A 1 33 ? -18.289 12.452 -0.902 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 14 ATOM 30377 O OE2 . GLU A 1 33 ? -18.027 10.280 -1.320 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 14 ATOM 30378 H H . GLU A 1 33 ? -13.619 11.689 -3.737 1.00 0.00 ? ? ? ? ? 33 GLU A H 14 ATOM 30379 H HA . GLU A 1 33 ? -15.078 13.801 -2.544 1.00 0.00 ? ? ? ? ? 33 GLU A HA 14 ATOM 30380 H HB2 . GLU A 1 33 ? -14.770 10.845 -2.116 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 14 ATOM 30381 H HB3 . GLU A 1 33 ? -15.378 11.785 -0.768 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 14 ATOM 30382 H HG2 . GLU A 1 33 ? -16.834 12.803 -2.930 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 14 ATOM 30383 H HG3 . GLU A 1 33 ? -16.695 11.102 -3.329 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 14 ATOM 30384 N N . SER A 1 34 ? -13.822 14.417 -0.471 1.00 0.00 ? ? ? ? ? 34 SER A N 14 ATOM 30385 C CA . SER A 1 34 ? -12.988 14.920 0.607 1.00 0.00 ? ? ? ? ? 34 SER A CA 14 ATOM 30386 C C . SER A 1 34 ? -13.236 14.111 1.881 1.00 0.00 ? ? ? ? ? 34 SER A C 14 ATOM 30387 O O . SER A 1 34 ? -12.495 14.238 2.855 1.00 0.00 ? ? ? ? ? 34 SER A O 14 ATOM 30388 C CB . SER A 1 34 ? -13.254 16.406 0.862 1.00 0.00 ? ? ? ? ? 34 SER A CB 14 ATOM 30389 O OG . SER A 1 34 ? -12.746 17.226 -0.187 1.00 0.00 ? ? ? ? ? 34 SER A OG 14 ATOM 30390 H H . SER A 1 34 ? -14.681 14.910 -0.606 1.00 0.00 ? ? ? ? ? 34 SER A H 14 ATOM 30391 H HA . SER A 1 34 ? -11.962 14.789 0.264 1.00 0.00 ? ? ? ? ? 34 SER A HA 14 ATOM 30392 H HB2 . SER A 1 34 ? -14.327 16.569 0.963 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 14 ATOM 30393 H HB3 . SER A 1 34 ? -12.796 16.699 1.806 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 14 ATOM 30394 H HG . SER A 1 34 ? -12.281 18.023 0.198 1.00 0.00 ? ? ? ? ? 34 SER A HG 14 ATOM 30395 N N . GLY A 1 35 ? -14.280 13.297 1.834 1.00 0.00 ? ? ? ? ? 35 GLY A N 14 ATOM 30396 C CA . GLY A 1 35 ? -14.634 12.466 2.972 1.00 0.00 ? ? ? ? ? 35 GLY A CA 14 ATOM 30397 C C . GLY A 1 35 ? -13.692 11.267 3.091 1.00 0.00 ? ? ? ? ? 35 GLY A C 14 ATOM 30398 O O . GLY A 1 35 ? -13.409 10.595 2.101 1.00 0.00 ? ? ? ? ? 35 GLY A O 14 ATOM 30399 H H . GLY A 1 35 ? -14.877 13.199 1.037 1.00 0.00 ? ? ? ? ? 35 GLY A H 14 ATOM 30400 H HA2 . GLY A 1 35 ? -14.592 13.059 3.886 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 14 ATOM 30401 H HA3 . GLY A 1 35 ? -15.661 12.117 2.866 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 14 ATOM 30402 N N . GLU A 1 36 ? -13.231 11.036 4.312 1.00 0.00 ? ? ? ? ? 36 GLU A N 14 ATOM 30403 C CA . GLU A 1 36 ? -12.326 9.930 4.573 1.00 0.00 ? ? ? ? ? 36 GLU A CA 14 ATOM 30404 C C . GLU A 1 36 ? -11.157 9.956 3.586 1.00 0.00 ? ? ? ? ? 36 GLU A C 14 ATOM 30405 O O . GLU A 1 36 ? -11.271 9.452 2.469 1.00 0.00 ? ? ? ? ? 36 GLU A O 14 ATOM 30406 C CB . GLU A 1 36 ? -13.064 8.591 4.513 1.00 0.00 ? ? ? ? ? 36 GLU A CB 14 ATOM 30407 C CG . GLU A 1 36 ? -14.149 8.515 5.589 1.00 0.00 ? ? ? ? ? 36 GLU A CG 14 ATOM 30408 C CD . GLU A 1 36 ? -14.416 7.065 5.997 1.00 0.00 ? ? ? ? ? 36 GLU A CD 14 ATOM 30409 O OE1 . GLU A 1 36 ? -13.572 6.519 6.739 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 14 ATOM 30410 O OE2 . GLU A 1 36 ? -15.459 6.535 5.556 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 14 ATOM 30411 H H . GLU A 1 36 ? -13.465 11.588 5.112 1.00 0.00 ? ? ? ? ? 36 GLU A H 14 ATOM 30412 H HA . GLU A 1 36 ? -11.957 10.090 5.586 1.00 0.00 ? ? ? ? ? 36 GLU A HA 14 ATOM 30413 H HB2 . GLU A 1 36 ? -13.514 8.464 3.528 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 14 ATOM 30414 H HB3 . GLU A 1 36 ? -12.355 7.775 4.648 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 14 ATOM 30415 H HG2 . GLU A 1 36 ? -13.842 9.091 6.462 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 14 ATOM 30416 H HG3 . GLU A 1 36 ? -15.068 8.967 5.216 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 14 ATOM 30417 N N . LYS A 1 37 ? -10.059 10.548 4.033 1.00 0.00 ? ? ? ? ? 37 LYS A N 14 ATOM 30418 C CA . LYS A 1 37 ? -8.871 10.647 3.203 1.00 0.00 ? ? ? ? ? 37 LYS A CA 14 ATOM 30419 C C . LYS A 1 37 ? -7.882 9.551 3.604 1.00 0.00 ? ? ? ? ? 37 LYS A C 14 ATOM 30420 O O . LYS A 1 37 ? -6.766 9.843 4.032 1.00 0.00 ? ? ? ? ? 37 LYS A O 14 ATOM 30421 C CB . LYS A 1 37 ? -8.285 12.059 3.270 1.00 0.00 ? ? ? ? ? 37 LYS A CB 14 ATOM 30422 C CG . LYS A 1 37 ? -9.391 13.114 3.212 1.00 0.00 ? ? ? ? ? 37 LYS A CG 14 ATOM 30423 C CD . LYS A 1 37 ? -8.803 14.514 3.025 1.00 0.00 ? ? ? ? ? 37 LYS A CD 14 ATOM 30424 C CE . LYS A 1 37 ? -9.193 15.096 1.665 1.00 0.00 ? ? ? ? ? 37 LYS A CE 14 ATOM 30425 N NZ . LYS A 1 37 ? -8.215 16.122 1.240 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 14 ATOM 30426 H H . LYS A 1 37 ? -9.975 10.956 4.942 1.00 0.00 ? ? ? ? ? 37 LYS A H 14 ATOM 30427 H HA . LYS A 1 37 ? -9.178 10.474 2.171 1.00 0.00 ? ? ? ? ? 37 LYS A HA 14 ATOM 30428 H HB2 . LYS A 1 37 ? -7.714 12.176 4.191 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 14 ATOM 30429 H HB3 . LYS A 1 37 ? -7.591 12.208 2.444 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 14 ATOM 30430 H HG2 . LYS A 1 37 ? -10.071 12.889 2.390 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 14 ATOM 30431 H HG3 . LYS A 1 37 ? -9.978 13.082 4.130 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 14 ATOM 30432 H HD2 . LYS A 1 37 ? -9.158 15.171 3.820 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 14 ATOM 30433 H HD3 . LYS A 1 37 ? -7.717 14.471 3.108 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 14 ATOM 30434 H HE2 . LYS A 1 37 ? -9.239 14.299 0.922 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 14 ATOM 30435 H HE3 . LYS A 1 37 ? -10.189 15.535 1.722 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 14 ATOM 30436 H HZ1 . LYS A 1 37 ? -7.302 15.864 1.557 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 14 ATOM 30437 H HZ2 . LYS A 1 37 ? -8.215 16.190 0.243 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 14 ATOM 30438 H HZ3 . LYS A 1 37 ? -8.467 17.006 1.635 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 14 ATOM 30439 N N . LYS A 1 38 ? -8.326 8.312 3.451 1.00 0.00 ? ? ? ? ? 38 LYS A N 14 ATOM 30440 C CA . LYS A 1 38 ? -7.494 7.171 3.793 1.00 0.00 ? ? ? ? ? 38 LYS A CA 14 ATOM 30441 C C . LYS A 1 38 ? -7.193 6.368 2.526 1.00 0.00 ? ? ? ? ? 38 LYS A C 14 ATOM 30442 O O . LYS A 1 38 ? -8.031 6.277 1.630 1.00 0.00 ? ? ? ? ? 38 LYS A O 14 ATOM 30443 C CB . LYS A 1 38 ? -8.146 6.345 4.904 1.00 0.00 ? ? ? ? ? 38 LYS A CB 14 ATOM 30444 C CG . LYS A 1 38 ? -9.446 5.701 4.418 1.00 0.00 ? ? ? ? ? 38 LYS A CG 14 ATOM 30445 C CD . LYS A 1 38 ? -9.181 4.320 3.815 1.00 0.00 ? ? ? ? ? 38 LYS A CD 14 ATOM 30446 C CE . LYS A 1 38 ? -10.094 3.264 4.441 1.00 0.00 ? ? ? ? ? 38 LYS A CE 14 ATOM 30447 N NZ . LYS A 1 38 ? -11.447 3.330 3.845 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 14 ATOM 30448 H H . LYS A 1 38 ? -9.235 8.083 3.102 1.00 0.00 ? ? ? ? ? 38 LYS A H 14 ATOM 30449 H HA . LYS A 1 38 ? -6.554 7.558 4.187 1.00 0.00 ? ? ? ? ? 38 LYS A HA 14 ATOM 30450 H HB2 . LYS A 1 38 ? -7.456 5.572 5.240 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 14 ATOM 30451 H HB3 . LYS A 1 38 ? -8.351 6.984 5.763 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 14 ATOM 30452 H HG2 . LYS A 1 38 ? -10.144 5.611 5.250 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 14 ATOM 30453 H HG3 . LYS A 1 38 ? -9.917 6.343 3.674 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 14 ATOM 30454 H HD2 . LYS A 1 38 ? -9.343 4.353 2.737 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 14 ATOM 30455 H HD3 . LYS A 1 38 ? -8.138 4.044 3.972 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 14 ATOM 30456 H HE2 . LYS A 1 38 ? -9.670 2.272 4.288 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 14 ATOM 30457 H HE3 . LYS A 1 38 ? -10.156 3.421 5.518 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 14 ATOM 30458 H HZ1 . LYS A 1 38 ? -12.129 3.110 4.543 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 14 ATOM 30459 H HZ2 . LYS A 1 38 ? -11.613 4.251 3.495 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 14 ATOM 30460 H HZ3 . LYS A 1 38 ? -11.513 2.671 3.095 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 14 ATOM 30461 N N . THR A 1 39 ? -5.994 5.805 2.491 1.00 0.00 ? ? ? ? ? 39 THR A N 14 ATOM 30462 C CA . THR A 1 39 ? -5.572 5.012 1.349 1.00 0.00 ? ? ? ? ? 39 THR A CA 14 ATOM 30463 C C . THR A 1 39 ? -5.631 3.520 1.684 1.00 0.00 ? ? ? ? ? 39 THR A C 14 ATOM 30464 O O . THR A 1 39 ? -5.214 3.106 2.764 1.00 0.00 ? ? ? ? ? 39 THR A O 14 ATOM 30465 C CB . THR A 1 39 ? -4.178 5.487 0.932 1.00 0.00 ? ? ? ? ? 39 THR A CB 14 ATOM 30466 O OG1 . THR A 1 39 ? -3.860 4.679 -0.198 1.00 0.00 ? ? ? ? ? 39 THR A OG1 14 ATOM 30467 C CG2 . THR A 1 39 ? -3.105 5.127 1.962 1.00 0.00 ? ? ? ? ? 39 THR A CG2 14 ATOM 30468 H H . THR A 1 39 ? -5.318 5.884 3.223 1.00 0.00 ? ? ? ? ? 39 THR A H 14 ATOM 30469 H HA . THR A 1 39 ? -6.274 5.184 0.533 1.00 0.00 ? ? ? ? ? 39 THR A HA 14 ATOM 30470 H HB . THR A 1 39 ? -4.177 6.557 0.727 1.00 0.00 ? ? ? ? ? 39 THR A HB 14 ATOM 30471 H HG1 . THR A 1 39 ? -3.752 3.726 0.083 1.00 0.00 ? ? ? ? ? 39 THR A HG1 14 ATOM 30472 H HG21 . THR A 1 39 ? -2.242 5.779 1.831 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 14 ATOM 30473 H HG22 . THR A 1 39 ? -3.508 5.255 2.967 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 14 ATOM 30474 H HG23 . THR A 1 39 ? -2.801 4.089 1.822 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 14 ATOM 30475 N N . LEU A 1 40 ? -6.153 2.754 0.737 1.00 0.00 ? ? ? ? ? 40 LEU A N 14 ATOM 30476 C CA . LEU A 1 40 ? -6.272 1.318 0.918 1.00 0.00 ? ? ? ? ? 40 LEU A CA 14 ATOM 30477 C C . LEU A 1 40 ? -5.330 0.605 -0.055 1.00 0.00 ? ? ? ? ? 40 LEU A C 14 ATOM 30478 O O . LEU A 1 40 ? -5.480 0.727 -1.270 1.00 0.00 ? ? ? ? ? 40 LEU A O 14 ATOM 30479 C CB . LEU A 1 40 ? -7.732 0.881 0.791 1.00 0.00 ? ? ? ? ? 40 LEU A CB 14 ATOM 30480 C CG . LEU A 1 40 ? -7.999 -0.619 0.935 1.00 0.00 ? ? ? ? ? 40 LEU A CG 14 ATOM 30481 C CD1 . LEU A 1 40 ? -6.920 -1.289 1.788 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 14 ATOM 30482 C CD2 . LEU A 1 40 ? -9.404 -0.876 1.483 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 14 ATOM 30483 H H . LEU A 1 40 ? -6.490 3.099 -0.139 1.00 0.00 ? ? ? ? ? 40 LEU A H 14 ATOM 30484 H HA . LEU A 1 40 ? -5.954 1.089 1.936 1.00 0.00 ? ? ? ? ? 40 LEU A HA 14 ATOM 30485 H HB2 . LEU A 1 40 ? -8.315 1.407 1.547 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 14 ATOM 30486 H HB3 . LEU A 1 40 ? -8.105 1.204 -0.180 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 14 ATOM 30487 H HG . LEU A 1 40 ? -7.952 -1.071 -0.056 1.00 0.00 ? ? ? ? ? 40 LEU A HG 14 ATOM 30488 H HD11 . LEU A 1 40 ? -7.305 -2.224 2.194 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 14 ATOM 30489 H HD12 . LEU A 1 40 ? -6.044 -1.494 1.172 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 14 ATOM 30490 H HD13 . LEU A 1 40 ? -6.640 -0.625 2.606 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 14 ATOM 30491 H HD21 . LEU A 1 40 ? -10.143 -0.599 0.731 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 14 ATOM 30492 H HD22 . LEU A 1 40 ? -9.511 -1.934 1.726 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 14 ATOM 30493 H HD23 . LEU A 1 40 ? -9.558 -0.280 2.382 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 14 ATOM 30494 N N . ILE A 1 41 ? -4.381 -0.123 0.515 1.00 0.00 ? ? ? ? ? 41 ILE A N 14 ATOM 30495 C CA . ILE A 1 41 ? -3.416 -0.854 -0.287 1.00 0.00 ? ? ? ? ? 41 ILE A CA 14 ATOM 30496 C C . ILE A 1 41 ? -3.918 -2.283 -0.505 1.00 0.00 ? ? ? ? ? 41 ILE A C 14 ATOM 30497 O O . ILE A 1 41 ? -4.572 -2.855 0.366 1.00 0.00 ? ? ? ? ? 41 ILE A O 14 ATOM 30498 C CB . ILE A 1 41 ? -2.026 -0.782 0.349 1.00 0.00 ? ? ? ? ? 41 ILE A CB 14 ATOM 30499 C CG1 . ILE A 1 41 ? -1.672 0.657 0.729 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 14 ATOM 30500 C CG2 . ILE A 1 41 ? -0.972 -1.409 -0.565 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 14 ATOM 30501 C CD1 . ILE A 1 41 ? -0.544 0.689 1.762 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 14 ATOM 30502 H H . ILE A 1 41 ? -4.267 -0.217 1.504 1.00 0.00 ? ? ? ? ? 41 ILE A H 14 ATOM 30503 H HA . ILE A 1 41 ? -3.353 -0.358 -1.256 1.00 0.00 ? ? ? ? ? 41 ILE A HA 14 ATOM 30504 H HB . ILE A 1 41 ? -2.041 -1.364 1.270 1.00 0.00 ? ? ? ? ? 41 ILE A HB 14 ATOM 30505 H HG12 . ILE A 1 41 ? -1.370 1.209 -0.161 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 14 ATOM 30506 H HG13 . ILE A 1 41 ? -2.552 1.158 1.131 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 14 ATOM 30507 H HG21 . ILE A 1 41 ? -0.578 -2.313 -0.099 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 14 ATOM 30508 H HG22 . ILE A 1 41 ? -1.425 -1.663 -1.523 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 14 ATOM 30509 H HG23 . ILE A 1 41 ? -0.160 -0.699 -0.724 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 14 ATOM 30510 H HD11 . ILE A 1 41 ? 0.290 0.082 1.409 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 14 ATOM 30511 H HD12 . ILE A 1 41 ? -0.209 1.717 1.904 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 14 ATOM 30512 H HD13 . ILE A 1 41 ? -0.907 0.292 2.710 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 14 ATOM 30513 N N . VAL A 1 42 ? -3.595 -2.818 -1.673 1.00 0.00 ? ? ? ? ? 42 VAL A N 14 ATOM 30514 C CA . VAL A 1 42 ? -4.005 -4.169 -2.017 1.00 0.00 ? ? ? ? ? 42 VAL A CA 14 ATOM 30515 C C . VAL A 1 42 ? -2.801 -4.941 -2.561 1.00 0.00 ? ? ? ? ? 42 VAL A C 14 ATOM 30516 O O . VAL A 1 42 ? -1.993 -4.391 -3.308 1.00 0.00 ? ? ? ? ? 42 VAL A O 14 ATOM 30517 C CB . VAL A 1 42 ? -5.180 -4.126 -2.997 1.00 0.00 ? ? ? ? ? 42 VAL A CB 14 ATOM 30518 C CG1 . VAL A 1 42 ? -6.025 -5.397 -2.896 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 14 ATOM 30519 C CG2 . VAL A 1 42 ? -6.037 -2.878 -2.771 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 14 ATOM 30520 H H . VAL A 1 42 ? -3.063 -2.346 -2.377 1.00 0.00 ? ? ? ? ? 42 VAL A H 14 ATOM 30521 H HA . VAL A 1 42 ? -4.347 -4.652 -1.101 1.00 0.00 ? ? ? ? ? 42 VAL A HA 14 ATOM 30522 H HB . VAL A 1 42 ? -4.772 -4.074 -4.006 1.00 0.00 ? ? ? ? ? 42 VAL A HB 14 ATOM 30523 H HG11 . VAL A 1 42 ? -5.372 -6.256 -2.742 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 14 ATOM 30524 H HG12 . VAL A 1 42 ? -6.714 -5.310 -2.056 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 14 ATOM 30525 H HG13 . VAL A 1 42 ? -6.590 -5.532 -3.818 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 14 ATOM 30526 H HG21 . VAL A 1 42 ? -6.016 -2.610 -1.715 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 14 ATOM 30527 H HG22 . VAL A 1 42 ? -5.641 -2.053 -3.363 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 14 ATOM 30528 H HG23 . VAL A 1 42 ? -7.063 -3.083 -3.074 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 14 ATOM 30529 N N . LEU A 1 43 ? -2.719 -6.202 -2.164 1.00 0.00 ? ? ? ? ? 43 LEU A N 14 ATOM 30530 C CA . LEU A 1 43 ? -1.627 -7.055 -2.603 1.00 0.00 ? ? ? ? ? 43 LEU A CA 14 ATOM 30531 C C . LEU A 1 43 ? -2.200 -8.298 -3.286 1.00 0.00 ? ? ? ? ? 43 LEU A C 14 ATOM 30532 O O . LEU A 1 43 ? -3.270 -8.778 -2.915 1.00 0.00 ? ? ? ? ? 43 LEU A O 14 ATOM 30533 C CB . LEU A 1 43 ? -0.692 -7.371 -1.434 1.00 0.00 ? ? ? ? ? 43 LEU A CB 14 ATOM 30534 C CG . LEU A 1 43 ? -0.428 -6.224 -0.457 1.00 0.00 ? ? ? ? ? 43 LEU A CG 14 ATOM 30535 C CD1 . LEU A 1 43 ? -0.157 -4.918 -1.206 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 14 ATOM 30536 C CD2 . LEU A 1 43 ? -1.574 -6.082 0.546 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 14 ATOM 30537 H H . LEU A 1 43 ? -3.381 -6.641 -1.556 1.00 0.00 ? ? ? ? ? 43 LEU A H 14 ATOM 30538 H HA . LEU A 1 43 ? -1.048 -6.493 -3.336 1.00 0.00 ? ? ? ? ? 43 LEU A HA 14 ATOM 30539 H HB2 . LEU A 1 43 ? -1.112 -8.208 -0.875 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 14 ATOM 30540 H HB3 . LEU A 1 43 ? 0.263 -7.705 -1.839 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 14 ATOM 30541 H HG . LEU A 1 43 ? 0.471 -6.461 0.113 1.00 0.00 ? ? ? ? ? 43 LEU A HG 14 ATOM 30542 H HD11 . LEU A 1 43 ? -0.897 -4.172 -0.916 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 14 ATOM 30543 H HD12 . LEU A 1 43 ? 0.840 -4.556 -0.956 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 14 ATOM 30544 H HD13 . LEU A 1 43 ? -0.221 -5.094 -2.280 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 14 ATOM 30545 H HD21 . LEU A 1 43 ? -1.387 -6.728 1.405 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 14 ATOM 30546 H HD22 . LEU A 1 43 ? -1.641 -5.046 0.878 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 14 ATOM 30547 H HD23 . LEU A 1 43 ? -2.511 -6.373 0.071 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 14 ATOM 30548 N N . THR A 1 44 ? -1.461 -8.784 -4.273 1.00 0.00 ? ? ? ? ? 44 THR A N 14 ATOM 30549 C CA . THR A 1 44 ? -1.882 -9.962 -5.012 1.00 0.00 ? ? ? ? ? 44 THR A CA 14 ATOM 30550 C C . THR A 1 44 ? -0.879 -11.101 -4.818 1.00 0.00 ? ? ? ? ? 44 THR A C 14 ATOM 30551 O O . THR A 1 44 ? 0.248 -11.030 -5.306 1.00 0.00 ? ? ? ? ? 44 THR A O 14 ATOM 30552 C CB . THR A 1 44 ? -2.068 -9.560 -6.477 1.00 0.00 ? ? ? ? ? 44 THR A CB 14 ATOM 30553 O OG1 . THR A 1 44 ? -2.819 -8.351 -6.412 1.00 0.00 ? ? ? ? ? 44 THR A OG1 14 ATOM 30554 C CG2 . THR A 1 44 ? -2.981 -10.525 -7.237 1.00 0.00 ? ? ? ? ? 44 THR A CG2 14 ATOM 30555 H H . THR A 1 44 ? -0.592 -8.388 -4.569 1.00 0.00 ? ? ? ? ? 44 THR A H 14 ATOM 30556 H HA . THR A 1 44 ? -2.834 -10.302 -4.604 1.00 0.00 ? ? ? ? ? 44 THR A HA 14 ATOM 30557 H HB . THR A 1 44 ? -1.106 -9.458 -6.978 1.00 0.00 ? ? ? ? ? 44 THR A HB 14 ATOM 30558 H HG1 . THR A 1 44 ? -2.336 -7.623 -6.899 1.00 0.00 ? ? ? ? ? 44 THR A HG1 14 ATOM 30559 H HG21 . THR A 1 44 ? -3.770 -9.962 -7.736 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 14 ATOM 30560 H HG22 . THR A 1 44 ? -2.397 -11.068 -7.981 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 14 ATOM 30561 H HG23 . THR A 1 44 ? -3.425 -11.232 -6.538 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 14 ATOM 30562 N N . ASN A 1 45 ? -1.324 -12.124 -4.103 1.00 0.00 ? ? ? ? ? 45 ASN A N 14 ATOM 30563 C CA . ASN A 1 45 ? -0.479 -13.276 -3.838 1.00 0.00 ? ? ? ? ? 45 ASN A CA 14 ATOM 30564 C C . ASN A 1 45 ? -0.378 -14.131 -5.103 1.00 0.00 ? ? ? ? ? 45 ASN A C 14 ATOM 30565 O O . ASN A 1 45 ? -1.141 -15.079 -5.278 1.00 0.00 ? ? ? ? ? 45 ASN A O 14 ATOM 30566 C CB . ASN A 1 45 ? -1.067 -14.145 -2.725 1.00 0.00 ? ? ? ? ? 45 ASN A CB 14 ATOM 30567 C CG . ASN A 1 45 ? -0.093 -15.254 -2.323 1.00 0.00 ? ? ? ? ? 45 ASN A CG 14 ATOM 30568 O OD1 . ASN A 1 45 ? 0.636 -15.800 -3.135 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 14 ATOM 30569 N ND2 . ASN A 1 45 ? -0.120 -15.555 -1.028 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 14 ATOM 30570 H H . ASN A 1 45 ? -2.242 -12.174 -3.710 1.00 0.00 ? ? ? ? ? 45 ASN A H 14 ATOM 30571 H HA . ASN A 1 45 ? 0.483 -12.862 -3.536 1.00 0.00 ? ? ? ? ? 45 ASN A HA 14 ATOM 30572 H HB2 . ASN A 1 45 ? -1.297 -13.526 -1.858 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 14 ATOM 30573 H HB3 . ASN A 1 45 ? -2.006 -14.586 -3.060 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 14 ATOM 30574 H HD21 . ASN A 1 45 ? -0.742 -15.069 -0.414 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 14 ATOM 30575 H HD22 . ASN A 1 45 ? 0.481 -16.268 -0.667 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 14 ATOM 30576 N N . VAL A 1 46 ? 0.571 -13.764 -5.952 1.00 0.00 ? ? ? ? ? 46 VAL A N 14 ATOM 30577 C CA . VAL A 1 46 ? 0.782 -14.486 -7.195 1.00 0.00 ? ? ? ? ? 46 VAL A CA 14 ATOM 30578 C C . VAL A 1 46 ? 1.388 -15.857 -6.888 1.00 0.00 ? ? ? ? ? 46 VAL A C 14 ATOM 30579 O O . VAL A 1 46 ? 1.183 -16.812 -7.635 1.00 0.00 ? ? ? ? ? 46 VAL A O 14 ATOM 30580 C CB . VAL A 1 46 ? 1.643 -13.651 -8.145 1.00 0.00 ? ? ? ? ? 46 VAL A CB 14 ATOM 30581 C CG1 . VAL A 1 46 ? 0.878 -12.422 -8.641 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 14 ATOM 30582 C CG2 . VAL A 1 46 ? 2.959 -13.246 -7.479 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 14 ATOM 30583 H H . VAL A 1 46 ? 1.188 -12.992 -5.802 1.00 0.00 ? ? ? ? ? 46 VAL A H 14 ATOM 30584 H HA . VAL A 1 46 ? -0.193 -14.630 -7.661 1.00 0.00 ? ? ? ? ? 46 VAL A HA 14 ATOM 30585 H HB . VAL A 1 46 ? 1.881 -14.269 -9.011 1.00 0.00 ? ? ? ? ? 46 VAL A HB 14 ATOM 30586 H HG11 . VAL A 1 46 ? 1.373 -12.018 -9.524 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 14 ATOM 30587 H HG12 . VAL A 1 46 ? -0.143 -12.708 -8.895 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 14 ATOM 30588 H HG13 . VAL A 1 46 ? 0.859 -11.665 -7.856 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 14 ATOM 30589 H HG21 . VAL A 1 46 ? 3.202 -13.958 -6.691 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 14 ATOM 30590 H HG22 . VAL A 1 46 ? 3.756 -13.243 -8.223 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 14 ATOM 30591 H HG23 . VAL A 1 46 ? 2.858 -12.249 -7.050 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 14 ATOM 30592 N N . THR A 1 47 ? 2.122 -15.910 -5.786 1.00 0.00 ? ? ? ? ? 47 THR A N 14 ATOM 30593 C CA . THR A 1 47 ? 2.760 -17.148 -5.370 1.00 0.00 ? ? ? ? ? 47 THR A CA 14 ATOM 30594 C C . THR A 1 47 ? 1.705 -18.188 -4.985 1.00 0.00 ? ? ? ? ? 47 THR A C 14 ATOM 30595 O O . THR A 1 47 ? 0.569 -17.837 -4.670 1.00 0.00 ? ? ? ? ? 47 THR A O 14 ATOM 30596 C CB . THR A 1 47 ? 3.733 -16.821 -4.236 1.00 0.00 ? ? ? ? ? 47 THR A CB 14 ATOM 30597 O OG1 . THR A 1 47 ? 3.043 -15.848 -3.456 1.00 0.00 ? ? ? ? ? 47 THR A OG1 14 ATOM 30598 C CG2 . THR A 1 47 ? 4.981 -16.086 -4.729 1.00 0.00 ? ? ? ? ? 47 THR A CG2 14 ATOM 30599 H H . THR A 1 47 ? 2.284 -15.128 -5.183 1.00 0.00 ? ? ? ? ? 47 THR A H 14 ATOM 30600 H HA . THR A 1 47 ? 3.312 -17.551 -6.219 1.00 0.00 ? ? ? ? ? 47 THR A HA 14 ATOM 30601 H HB . THR A 1 47 ? 4.004 -17.721 -3.684 1.00 0.00 ? ? ? ? ? 47 THR A HB 14 ATOM 30602 H HG1 . THR A 1 47 ? 3.684 -15.379 -2.849 1.00 0.00 ? ? ? ? ? 47 THR A HG1 14 ATOM 30603 H HG21 . THR A 1 47 ? 5.501 -15.643 -3.880 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 14 ATOM 30604 H HG22 . THR A 1 47 ? 5.642 -16.790 -5.234 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 14 ATOM 30605 H HG23 . THR A 1 47 ? 4.688 -15.300 -5.426 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 14 ATOM 30606 N N . LYS A 1 48 ? 2.119 -19.446 -5.025 1.00 0.00 ? ? ? ? ? 48 LYS A N 14 ATOM 30607 C CA . LYS A 1 48 ? 1.225 -20.539 -4.684 1.00 0.00 ? ? ? ? ? 48 LYS A CA 14 ATOM 30608 C C . LYS A 1 48 ? 1.442 -20.933 -3.222 1.00 0.00 ? ? ? ? ? 48 LYS A C 14 ATOM 30609 O O . LYS A 1 48 ? 1.224 -22.084 -2.847 1.00 0.00 ? ? ? ? ? 48 LYS A O 14 ATOM 30610 C CB . LYS A 1 48 ? 1.398 -21.699 -5.666 1.00 0.00 ? ? ? ? ? 48 LYS A CB 14 ATOM 30611 C CG . LYS A 1 48 ? 0.045 -22.164 -6.209 1.00 0.00 ? ? ? ? ? 48 LYS A CG 14 ATOM 30612 C CD . LYS A 1 48 ? -0.436 -21.251 -7.339 1.00 0.00 ? ? ? ? ? 48 LYS A CD 14 ATOM 30613 C CE . LYS A 1 48 ? -1.947 -21.382 -7.544 1.00 0.00 ? ? ? ? ? 48 LYS A CE 14 ATOM 30614 N NZ . LYS A 1 48 ? -2.248 -21.771 -8.940 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 14 ATOM 30615 H H . LYS A 1 48 ? 3.045 -19.722 -5.283 1.00 0.00 ? ? ? ? ? 48 LYS A H 14 ATOM 30616 H HA . LYS A 1 48 ? 0.204 -20.172 -4.795 1.00 0.00 ? ? ? ? ? 48 LYS A HA 14 ATOM 30617 H HB2 . LYS A 1 48 ? 2.038 -21.389 -6.492 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 14 ATOM 30618 H HB3 . LYS A 1 48 ? 1.899 -22.529 -5.169 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 14 ATOM 30619 H HG2 . LYS A 1 48 ? 0.128 -23.188 -6.574 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 14 ATOM 30620 H HG3 . LYS A 1 48 ? -0.691 -22.172 -5.405 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 14 ATOM 30621 H HD2 . LYS A 1 48 ? -0.186 -20.216 -7.106 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 14 ATOM 30622 H HD3 . LYS A 1 48 ? 0.083 -21.505 -8.263 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 14 ATOM 30623 H HE2 . LYS A 1 48 ? -2.350 -22.127 -6.857 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 14 ATOM 30624 H HE3 . LYS A 1 48 ? -2.435 -20.436 -7.310 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 14 ATOM 30625 H HZ1 . LYS A 1 48 ? -2.323 -20.950 -9.506 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 14 ATOM 30626 H HZ2 . LYS A 1 48 ? -1.513 -22.352 -9.290 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 14 ATOM 30627 H HZ3 . LYS A 1 48 ? -3.112 -22.274 -8.966 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 14 ATOM 30628 N N . ASN A 1 49 ? 1.870 -19.956 -2.436 1.00 0.00 ? ? ? ? ? 49 ASN A N 14 ATOM 30629 C CA . ASN A 1 49 ? 2.120 -20.187 -1.023 1.00 0.00 ? ? ? ? ? 49 ASN A CA 14 ATOM 30630 C C . ASN A 1 49 ? 1.834 -18.903 -0.243 1.00 0.00 ? ? ? ? ? 49 ASN A C 14 ATOM 30631 O O . ASN A 1 49 ? 2.098 -17.804 -0.729 1.00 0.00 ? ? ? ? ? 49 ASN A O 14 ATOM 30632 C CB . ASN A 1 49 ? 3.580 -20.574 -0.778 1.00 0.00 ? ? ? ? ? 49 ASN A CB 14 ATOM 30633 C CG . ASN A 1 49 ? 3.990 -21.754 -1.661 1.00 0.00 ? ? ? ? ? 49 ASN A CG 14 ATOM 30634 O OD1 . ASN A 1 49 ? 3.882 -22.910 -1.286 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 14 ATOM 30635 N ND2 . ASN A 1 49 ? 4.466 -21.399 -2.851 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 14 ATOM 30636 H H . ASN A 1 49 ? 2.046 -19.023 -2.749 1.00 0.00 ? ? ? ? ? 49 ASN A H 14 ATOM 30637 H HA . ASN A 1 49 ? 1.453 -21.003 -0.744 1.00 0.00 ? ? ? ? ? 49 ASN A HA 14 ATOM 30638 H HB2 . ASN A 1 49 ? 4.226 -19.720 -0.983 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 14 ATOM 30639 H HB3 . ASN A 1 49 ? 3.720 -20.834 0.271 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 14 ATOM 30640 H HD21 . ASN A 1 49 ? 4.529 -20.432 -3.097 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 14 ATOM 30641 H HD22 . ASN A 1 49 ? 4.762 -22.100 -3.501 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 14 ATOM 30642 N N . ILE A 1 50 ? 1.297 -19.084 0.955 1.00 0.00 ? ? ? ? ? 50 ILE A N 14 ATOM 30643 C CA . ILE A 1 50 ? 0.972 -17.953 1.808 1.00 0.00 ? ? ? ? ? 50 ILE A CA 14 ATOM 30644 C C . ILE A 1 50 ? 2.137 -16.962 1.800 1.00 0.00 ? ? ? ? ? 50 ILE A C 14 ATOM 30645 O O . ILE A 1 50 ? 3.297 -17.363 1.721 1.00 0.00 ? ? ? ? ? 50 ILE A O 14 ATOM 30646 C CB . ILE A 1 50 ? 0.581 -18.432 3.207 1.00 0.00 ? ? ? ? ? 50 ILE A CB 14 ATOM 30647 C CG1 . ILE A 1 50 ? -0.610 -19.390 3.146 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 14 ATOM 30648 C CG2 . ILE A 1 50 ? 0.317 -17.247 4.139 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 14 ATOM 30649 C CD1 . ILE A 1 50 ? -1.167 -19.663 4.545 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 14 ATOM 30650 H H . ILE A 1 50 ? 1.085 -19.980 1.343 1.00 0.00 ? ? ? ? ? 50 ILE A H 14 ATOM 30651 H HA . ILE A 1 50 ? 0.098 -17.462 1.380 1.00 0.00 ? ? ? ? ? 50 ILE A HA 14 ATOM 30652 H HB . ILE A 1 50 ? 1.421 -18.988 3.625 1.00 0.00 ? ? ? ? ? 50 ILE A HB 14 ATOM 30653 H HG12 . ILE A 1 50 ? -1.392 -18.965 2.517 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 14 ATOM 30654 H HG13 . ILE A 1 50 ? -0.303 -20.328 2.684 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 14 ATOM 30655 H HG21 . ILE A 1 50 ? 0.380 -16.318 3.572 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 14 ATOM 30656 H HG22 . ILE A 1 50 ? -0.679 -17.341 4.572 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 14 ATOM 30657 H HG23 . ILE A 1 50 ? 1.061 -17.238 4.935 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 14 ATOM 30658 H HD11 . ILE A 1 50 ? -1.236 -20.739 4.705 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 14 ATOM 30659 H HD12 . ILE A 1 50 ? -0.503 -19.227 5.292 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 14 ATOM 30660 H HD13 . ILE A 1 50 ? -2.157 -19.218 4.635 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 14 ATOM 30661 N N . VAL A 1 51 ? 1.789 -15.686 1.883 1.00 0.00 ? ? ? ? ? 51 VAL A N 14 ATOM 30662 C CA . VAL A 1 51 ? 2.791 -14.635 1.887 1.00 0.00 ? ? ? ? ? 51 VAL A CA 14 ATOM 30663 C C . VAL A 1 51 ? 2.551 -13.711 3.082 1.00 0.00 ? ? ? ? ? 51 VAL A C 14 ATOM 30664 O O . VAL A 1 51 ? 1.469 -13.145 3.226 1.00 0.00 ? ? ? ? ? 51 VAL A O 14 ATOM 30665 C CB . VAL A 1 51 ? 2.779 -13.895 0.548 1.00 0.00 ? ? ? ? ? 51 VAL A CB 14 ATOM 30666 C CG1 . VAL A 1 51 ? 3.772 -12.731 0.555 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 14 ATOM 30667 C CG2 . VAL A 1 51 ? 3.065 -14.853 -0.611 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 14 ATOM 30668 H H . VAL A 1 51 ? 0.843 -15.368 1.947 1.00 0.00 ? ? ? ? ? 51 VAL A H 14 ATOM 30669 H HA . VAL A 1 51 ? 3.766 -15.110 2.001 1.00 0.00 ? ? ? ? ? 51 VAL A HA 14 ATOM 30670 H HB . VAL A 1 51 ? 1.780 -13.483 0.402 1.00 0.00 ? ? ? ? ? 51 VAL A HB 14 ATOM 30671 H HG11 . VAL A 1 51 ? 4.340 -12.744 1.485 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 14 ATOM 30672 H HG12 . VAL A 1 51 ? 4.454 -12.831 -0.289 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 14 ATOM 30673 H HG13 . VAL A 1 51 ? 3.229 -11.790 0.474 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 14 ATOM 30674 H HG21 . VAL A 1 51 ? 2.321 -14.709 -1.394 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 14 ATOM 30675 H HG22 . VAL A 1 51 ? 4.058 -14.651 -1.012 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 14 ATOM 30676 H HG23 . VAL A 1 51 ? 3.021 -15.881 -0.251 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 14 ATOM 30677 N N . ALA A 1 52 ? 3.579 -13.587 3.910 1.00 0.00 ? ? ? ? ? 52 ALA A N 14 ATOM 30678 C CA . ALA A 1 52 ? 3.493 -12.742 5.088 1.00 0.00 ? ? ? ? ? 52 ALA A CA 14 ATOM 30679 C C . ALA A 1 52 ? 3.948 -11.326 4.729 1.00 0.00 ? ? ? ? ? 52 ALA A C 14 ATOM 30680 O O . ALA A 1 52 ? 5.132 -11.093 4.490 1.00 0.00 ? ? ? ? ? 52 ALA A O 14 ATOM 30681 C CB . ALA A 1 52 ? 4.325 -13.353 6.217 1.00 0.00 ? ? ? ? ? 52 ALA A CB 14 ATOM 30682 H H . ALA A 1 52 ? 4.456 -14.051 3.786 1.00 0.00 ? ? ? ? ? 52 ALA A H 14 ATOM 30683 H HA . ALA A 1 52 ? 2.448 -12.711 5.399 1.00 0.00 ? ? ? ? ? 52 ALA A HA 14 ATOM 30684 H HB1 . ALA A 1 52 ? 5.269 -13.721 5.815 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 14 ATOM 30685 H HB2 . ALA A 1 52 ? 4.524 -12.594 6.974 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 14 ATOM 30686 H HB3 . ALA A 1 52 ? 3.775 -14.180 6.667 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 14 ATOM 30687 N N . PHE A 1 53 ? 2.985 -10.417 4.702 1.00 0.00 ? ? ? ? ? 53 PHE A N 14 ATOM 30688 C CA . PHE A 1 53 ? 3.272 -9.031 4.377 1.00 0.00 ? ? ? ? ? 53 PHE A CA 14 ATOM 30689 C C . PHE A 1 53 ? 3.290 -8.164 5.637 1.00 0.00 ? ? ? ? ? 53 PHE A C 14 ATOM 30690 O O . PHE A 1 53 ? 2.746 -8.552 6.670 1.00 0.00 ? ? ? ? ? 53 PHE A O 14 ATOM 30691 C CB . PHE A 1 53 ? 2.151 -8.547 3.454 1.00 0.00 ? ? ? ? ? 53 PHE A CB 14 ATOM 30692 C CG . PHE A 1 53 ? 0.760 -8.589 4.090 1.00 0.00 ? ? ? ? ? 53 PHE A CG 14 ATOM 30693 C CD1 . PHE A 1 53 ? 0.258 -7.482 4.702 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 14 ATOM 30694 C CD2 . PHE A 1 53 ? 0.026 -9.732 4.044 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 14 ATOM 30695 C CE1 . PHE A 1 53 ? -1.033 -7.522 5.292 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 14 ATOM 30696 C CE2 . PHE A 1 53 ? -1.265 -9.771 4.634 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 14 ATOM 30697 C CZ . PHE A 1 53 ? -1.767 -8.665 5.245 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 14 ATOM 30698 H H . PHE A 1 53 ? 2.024 -10.615 4.898 1.00 0.00 ? ? ? ? ? 53 PHE A H 14 ATOM 30699 H HA . PHE A 1 53 ? 4.255 -9.006 3.907 1.00 0.00 ? ? ? ? ? 53 PHE A HA 14 ATOM 30700 H HB2 . PHE A 1 53 ? 2.367 -7.524 3.143 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 14 ATOM 30701 H HB3 . PHE A 1 53 ? 2.146 -9.159 2.553 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 14 ATOM 30702 H HD1 . PHE A 1 53 ? 0.847 -6.566 4.739 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 14 ATOM 30703 H HD2 . PHE A 1 53 ? 0.428 -10.619 3.553 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 14 ATOM 30704 H HE1 . PHE A 1 53 ? -1.435 -6.635 5.782 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 14 ATOM 30705 H HE2 . PHE A 1 53 ? -1.854 -10.688 4.597 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 14 ATOM 30706 H HZ . PHE A 1 53 ? -2.758 -8.695 5.698 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 14 ATOM 30707 N N . LYS A 1 54 ? 3.920 -7.005 5.511 1.00 0.00 ? ? ? ? ? 54 LYS A N 14 ATOM 30708 C CA . LYS A 1 54 ? 4.016 -6.080 6.627 1.00 0.00 ? ? ? ? ? 54 LYS A CA 14 ATOM 30709 C C . LYS A 1 54 ? 4.134 -4.652 6.091 1.00 0.00 ? ? ? ? ? 54 LYS A C 14 ATOM 30710 O O . LYS A 1 54 ? 4.947 -4.381 5.209 1.00 0.00 ? ? ? ? ? 54 LYS A O 14 ATOM 30711 C CB . LYS A 1 54 ? 5.159 -6.483 7.561 1.00 0.00 ? ? ? ? ? 54 LYS A CB 14 ATOM 30712 C CG . LYS A 1 54 ? 4.739 -7.633 8.477 1.00 0.00 ? ? ? ? ? 54 LYS A CG 14 ATOM 30713 C CD . LYS A 1 54 ? 5.800 -7.898 9.547 1.00 0.00 ? ? ? ? ? 54 LYS A CD 14 ATOM 30714 C CE . LYS A 1 54 ? 5.224 -8.727 10.697 1.00 0.00 ? ? ? ? ? 54 LYS A CE 14 ATOM 30715 N NZ . LYS A 1 54 ? 4.657 -7.843 11.740 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 14 ATOM 30716 H H . LYS A 1 54 ? 4.360 -6.697 4.667 1.00 0.00 ? ? ? ? ? 54 LYS A H 14 ATOM 30717 H HA . LYS A 1 54 ? 3.090 -6.159 7.197 1.00 0.00 ? ? ? ? ? 54 LYS A HA 14 ATOM 30718 H HB2 . LYS A 1 54 ? 6.027 -6.780 6.972 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 14 ATOM 30719 H HB3 . LYS A 1 54 ? 5.461 -5.625 8.162 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 14 ATOM 30720 H HG2 . LYS A 1 54 ? 3.788 -7.395 8.954 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 14 ATOM 30721 H HG3 . LYS A 1 54 ? 4.581 -8.535 7.886 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 14 ATOM 30722 H HD2 . LYS A 1 54 ? 6.646 -8.422 9.104 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 14 ATOM 30723 H HD3 . LYS A 1 54 ? 6.178 -6.950 9.931 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 14 ATOM 30724 H HE2 . LYS A 1 54 ? 4.451 -9.396 10.320 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 14 ATOM 30725 H HE3 . LYS A 1 54 ? 6.005 -9.353 11.128 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 14 ATOM 30726 H HZ1 . LYS A 1 54 ? 3.928 -8.325 12.226 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 14 ATOM 30727 H HZ2 . LYS A 1 54 ? 5.376 -7.588 12.387 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 14 ATOM 30728 H HZ3 . LYS A 1 54 ? 4.285 -7.019 11.313 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 14 ATOM 30729 N N . VAL A 1 55 ? 3.309 -3.775 6.646 1.00 0.00 ? ? ? ? ? 55 VAL A N 14 ATOM 30730 C CA . VAL A 1 55 ? 3.311 -2.382 6.235 1.00 0.00 ? ? ? ? ? 55 VAL A CA 14 ATOM 30731 C C . VAL A 1 55 ? 4.063 -1.549 7.275 1.00 0.00 ? ? ? ? ? 55 VAL A C 14 ATOM 30732 O O . VAL A 1 55 ? 3.893 -1.749 8.477 1.00 0.00 ? ? ? ? ? 55 VAL A O 14 ATOM 30733 C CB . VAL A 1 55 ? 1.876 -1.901 6.008 1.00 0.00 ? ? ? ? ? 55 VAL A CB 14 ATOM 30734 C CG1 . VAL A 1 55 ? 1.856 -0.461 5.492 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 14 ATOM 30735 C CG2 . VAL A 1 55 ? 1.129 -2.836 5.055 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 14 ATOM 30736 H H . VAL A 1 55 ? 2.650 -4.004 7.363 1.00 0.00 ? ? ? ? ? 55 VAL A H 14 ATOM 30737 H HA . VAL A 1 55 ? 3.842 -2.320 5.285 1.00 0.00 ? ? ? ? ? 55 VAL A HA 14 ATOM 30738 H HB . VAL A 1 55 ? 1.361 -1.920 6.968 1.00 0.00 ? ? ? ? ? 55 VAL A HB 14 ATOM 30739 H HG11 . VAL A 1 55 ? 2.788 -0.249 4.968 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 14 ATOM 30740 H HG12 . VAL A 1 55 ? 1.017 -0.333 4.807 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 14 ATOM 30741 H HG13 . VAL A 1 55 ? 1.747 0.224 6.332 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 14 ATOM 30742 H HG21 . VAL A 1 55 ? 1.817 -3.205 4.294 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 14 ATOM 30743 H HG22 . VAL A 1 55 ? 0.723 -3.678 5.616 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 14 ATOM 30744 H HG23 . VAL A 1 55 ? 0.315 -2.292 4.576 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 14 ATOM 30745 N N . ARG A 1 56 ? 4.878 -0.632 6.775 1.00 0.00 ? ? ? ? ? 56 ARG A N 14 ATOM 30746 C CA . ARG A 1 56 ? 5.657 0.233 7.645 1.00 0.00 ? ? ? ? ? 56 ARG A CA 14 ATOM 30747 C C . ARG A 1 56 ? 5.806 1.621 7.020 1.00 0.00 ? ? ? ? ? 56 ARG A C 14 ATOM 30748 O O . ARG A 1 56 ? 5.524 1.806 5.837 1.00 0.00 ? ? ? ? ? 56 ARG A O 14 ATOM 30749 C CB . ARG A 1 56 ? 7.045 -0.354 7.905 1.00 0.00 ? ? ? ? ? 56 ARG A CB 14 ATOM 30750 C CG . ARG A 1 56 ? 7.585 -1.059 6.659 1.00 0.00 ? ? ? ? ? 56 ARG A CG 14 ATOM 30751 C CD . ARG A 1 56 ? 7.754 -2.559 6.907 1.00 0.00 ? ? ? ? ? 56 ARG A CD 14 ATOM 30752 N NE . ARG A 1 56 ? 9.183 -2.931 6.804 1.00 0.00 ? ? ? ? ? 56 ARG A NE 14 ATOM 30753 C CZ . ARG A 1 56 ? 10.106 -2.631 7.728 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 14 ATOM 30754 N NH1 . ARG A 1 56 ? 9.755 -1.953 8.830 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 14 ATOM 30755 N NH2 . ARG A 1 56 ? 11.379 -3.009 7.551 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 14 ATOM 30756 H H . ARG A 1 56 ? 5.010 -0.475 5.796 1.00 0.00 ? ? ? ? ? 56 ARG A H 14 ATOM 30757 H HA . ARG A 1 56 ? 5.086 0.280 8.573 1.00 0.00 ? ? ? ? ? 56 ARG A HA 14 ATOM 30758 H HB2 . ARG A 1 56 ? 7.730 0.440 8.203 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 14 ATOM 30759 H HB3 . ARG A 1 56 ? 6.997 -1.060 8.734 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 14 ATOM 30760 H HG2 . ARG A 1 56 ? 6.904 -0.899 5.823 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 14 ATOM 30761 H HG3 . ARG A 1 56 ? 8.543 -0.623 6.376 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 14 ATOM 30762 H HD2 . ARG A 1 56 ? 7.373 -2.818 7.895 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 14 ATOM 30763 H HD3 . ARG A 1 56 ? 7.170 -3.124 6.181 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 14 ATOM 30764 H HE . ARG A 1 56 ? 9.478 -3.437 5.994 1.00 0.00 ? ? ? ? ? 56 ARG A HE 14 ATOM 30765 H HH11 . ARG A 1 56 ? 8.805 -1.671 8.962 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 14 ATOM 30766 H HH12 . ARG A 1 56 ? 10.444 -1.729 9.519 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 14 ATOM 30767 H HH21 . ARG A 1 56 ? 11.641 -3.515 6.729 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 14 ATOM 30768 H HH22 . ARG A 1 56 ? 12.068 -2.785 8.241 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 14 ATOM 30769 N N . THR A 1 57 ? 6.249 2.561 7.842 1.00 0.00 ? ? ? ? ? 57 THR A N 14 ATOM 30770 C CA . THR A 1 57 ? 6.439 3.927 7.384 1.00 0.00 ? ? ? ? ? 57 THR A CA 14 ATOM 30771 C C . THR A 1 57 ? 7.375 4.681 8.330 1.00 0.00 ? ? ? ? ? 57 THR A C 14 ATOM 30772 O O . THR A 1 57 ? 7.717 4.180 9.400 1.00 0.00 ? ? ? ? ? 57 THR A O 14 ATOM 30773 C CB . THR A 1 57 ? 5.060 4.576 7.248 1.00 0.00 ? ? ? ? ? 57 THR A CB 14 ATOM 30774 O OG1 . THR A 1 57 ? 5.336 5.974 7.222 1.00 0.00 ? ? ? ? ? 57 THR A OG1 14 ATOM 30775 C CG2 . THR A 1 57 ? 4.199 4.388 8.498 1.00 0.00 ? ? ? ? ? 57 THR A CG2 14 ATOM 30776 H H . THR A 1 57 ? 6.476 2.402 8.803 1.00 0.00 ? ? ? ? ? 57 THR A H 14 ATOM 30777 H HA . THR A 1 57 ? 6.925 3.898 6.409 1.00 0.00 ? ? ? ? ? 57 THR A HA 14 ATOM 30778 H HB . THR A 1 57 ? 4.544 4.210 6.360 1.00 0.00 ? ? ? ? ? 57 THR A HB 14 ATOM 30779 H HG1 . THR A 1 57 ? 4.559 6.468 6.833 1.00 0.00 ? ? ? ? ? 57 THR A HG1 14 ATOM 30780 H HG21 . THR A 1 57 ? 4.371 5.216 9.186 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 14 ATOM 30781 H HG22 . THR A 1 57 ? 3.146 4.365 8.214 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 14 ATOM 30782 H HG23 . THR A 1 57 ? 4.464 3.450 8.985 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 14 ATOM 30783 N N . THR A 1 58 ? 7.762 5.873 7.902 1.00 0.00 ? ? ? ? ? 58 THR A N 14 ATOM 30784 C CA . THR A 1 58 ? 8.652 6.702 8.697 1.00 0.00 ? ? ? ? ? 58 THR A CA 14 ATOM 30785 C C . THR A 1 58 ? 7.865 7.441 9.781 1.00 0.00 ? ? ? ? ? 58 THR A C 14 ATOM 30786 O O . THR A 1 58 ? 8.419 8.277 10.494 1.00 0.00 ? ? ? ? ? 58 THR A O 14 ATOM 30787 C CB . THR A 1 58 ? 9.404 7.637 7.747 1.00 0.00 ? ? ? ? ? 58 THR A CB 14 ATOM 30788 O OG1 . THR A 1 58 ? 8.386 8.476 7.209 1.00 0.00 ? ? ? ? ? 58 THR A OG1 14 ATOM 30789 C CG2 . THR A 1 58 ? 9.965 6.904 6.527 1.00 0.00 ? ? ? ? ? 58 THR A CG2 14 ATOM 30790 H H . THR A 1 58 ? 7.479 6.273 7.030 1.00 0.00 ? ? ? ? ? 58 THR A H 14 ATOM 30791 H HA . THR A 1 58 ? 9.364 6.052 9.206 1.00 0.00 ? ? ? ? ? 58 THR A HA 14 ATOM 30792 H HB . THR A 1 58 ? 10.191 8.176 8.274 1.00 0.00 ? ? ? ? ? 58 THR A HB 14 ATOM 30793 H HG1 . THR A 1 58 ? 8.792 9.165 6.608 1.00 0.00 ? ? ? ? ? 58 THR A HG1 14 ATOM 30794 H HG21 . THR A 1 58 ? 11.021 7.147 6.411 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 14 ATOM 30795 H HG22 . THR A 1 58 ? 9.854 5.828 6.666 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 14 ATOM 30796 H HG23 . THR A 1 58 ? 9.421 7.213 5.635 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 14 ATOM 30797 N N . ALA A 1 59 ? 6.586 7.107 9.871 1.00 0.00 ? ? ? ? ? 59 ALA A N 14 ATOM 30798 C CA . ALA A 1 59 ? 5.718 7.729 10.856 1.00 0.00 ? ? ? ? ? 59 ALA A CA 14 ATOM 30799 C C . ALA A 1 59 ? 4.544 6.795 11.157 1.00 0.00 ? ? ? ? ? 59 ALA A C 14 ATOM 30800 O O . ALA A 1 59 ? 3.424 7.035 10.709 1.00 0.00 ? ? ? ? ? 59 ALA A O 14 ATOM 30801 C CB . ALA A 1 59 ? 5.258 9.095 10.342 1.00 0.00 ? ? ? ? ? 59 ALA A CB 14 ATOM 30802 H H . ALA A 1 59 ? 6.144 6.426 9.287 1.00 0.00 ? ? ? ? ? 59 ALA A H 14 ATOM 30803 H HA . ALA A 1 59 ? 6.299 7.874 11.766 1.00 0.00 ? ? ? ? ? 59 ALA A HA 14 ATOM 30804 H HB1 . ALA A 1 59 ? 5.832 9.880 10.834 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 14 ATOM 30805 H HB2 . ALA A 1 59 ? 5.417 9.150 9.265 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 14 ATOM 30806 H HB3 . ALA A 1 59 ? 4.199 9.228 10.560 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 14 ATOM 30807 N N . PRO A 1 60 ? 4.849 5.721 11.934 1.00 0.00 ? ? ? ? ? 60 PRO A N 14 ATOM 30808 C CA . PRO A 1 60 ? 3.833 4.749 12.300 1.00 0.00 ? ? ? ? ? 60 PRO A CA 14 ATOM 30809 C C . PRO A 1 60 ? 2.903 5.309 13.378 1.00 0.00 ? ? ? ? ? 60 PRO A C 14 ATOM 30810 O O . PRO A 1 60 ? 1.781 4.832 13.544 1.00 0.00 ? ? ? ? ? 60 PRO A O 14 ATOM 30811 C CB . PRO A 1 60 ? 4.607 3.525 12.761 1.00 0.00 ? ? ? ? ? 60 PRO A CB 14 ATOM 30812 C CG . PRO A 1 60 ? 6.011 4.014 13.076 1.00 0.00 ? ? ? ? ? 60 PRO A CG 14 ATOM 30813 C CD . PRO A 1 60 ? 6.165 5.404 12.482 1.00 0.00 ? ? ? ? ? 60 PRO A CD 14 ATOM 30814 H HA . PRO A 1 60 ? 3.249 4.545 11.514 1.00 0.00 ? ? ? ? ? 60 PRO A HA 14 ATOM 30815 H HB2 . PRO A 1 60 ? 4.143 3.077 13.639 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 14 ATOM 30816 H HB3 . PRO A 1 60 ? 4.625 2.759 11.985 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 14 ATOM 30817 H HG2 . PRO A 1 60 ? 6.174 4.038 14.153 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 14 ATOM 30818 H HG3 . PRO A 1 60 ? 6.755 3.335 12.657 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 14 ATOM 30819 H HD2 . PRO A 1 60 ? 6.462 6.128 13.241 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 14 ATOM 30820 H HD3 . PRO A 1 60 ? 6.931 5.422 11.708 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 14 ATOM 30821 N N . GLU A 1 61 ? 3.403 6.312 14.084 1.00 0.00 ? ? ? ? ? 61 GLU A N 14 ATOM 30822 C CA . GLU A 1 61 ? 2.631 6.942 15.141 1.00 0.00 ? ? ? ? ? 61 GLU A CA 14 ATOM 30823 C C . GLU A 1 61 ? 1.818 8.111 14.581 1.00 0.00 ? ? ? ? ? 61 GLU A C 14 ATOM 30824 O O . GLU A 1 61 ? 1.536 9.073 15.294 1.00 0.00 ? ? ? ? ? 61 GLU A O 14 ATOM 30825 C CB . GLU A 1 61 ? 3.539 7.403 16.283 1.00 0.00 ? ? ? ? ? 61 GLU A CB 14 ATOM 30826 C CG . GLU A 1 61 ? 4.392 8.600 15.857 1.00 0.00 ? ? ? ? ? 61 GLU A CG 14 ATOM 30827 C CD . GLU A 1 61 ? 5.315 9.048 16.992 1.00 0.00 ? ? ? ? ? 61 GLU A CD 14 ATOM 30828 O OE1 . GLU A 1 61 ? 6.539 9.087 16.746 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 14 ATOM 30829 O OE2 . GLU A 1 61 ? 4.774 9.341 18.080 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 14 ATOM 30830 H H . GLU A 1 61 ? 4.316 6.694 13.943 1.00 0.00 ? ? ? ? ? 61 GLU A H 14 ATOM 30831 H HA . GLU A 1 61 ? 1.959 6.167 15.510 1.00 0.00 ? ? ? ? ? 61 GLU A HA 14 ATOM 30832 H HB2 . GLU A 1 61 ? 2.933 7.674 17.148 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 14 ATOM 30833 H HB3 . GLU A 1 61 ? 4.186 6.582 16.592 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 14 ATOM 30834 H HG2 . GLU A 1 61 ? 4.987 8.333 14.983 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 14 ATOM 30835 H HG3 . GLU A 1 61 ? 3.745 9.425 15.562 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 14 ATOM 30836 N N . LYS A 1 62 ? 1.464 7.989 13.310 1.00 0.00 ? ? ? ? ? 62 LYS A N 14 ATOM 30837 C CA . LYS A 1 62 ? 0.690 9.023 12.646 1.00 0.00 ? ? ? ? ? 62 LYS A CA 14 ATOM 30838 C C . LYS A 1 62 ? -0.334 8.370 11.716 1.00 0.00 ? ? ? ? ? 62 LYS A C 14 ATOM 30839 O O . LYS A 1 62 ? -1.504 8.750 11.709 1.00 0.00 ? ? ? ? ? 62 LYS A O 14 ATOM 30840 C CB . LYS A 1 62 ? 1.615 10.017 11.942 1.00 0.00 ? ? ? ? ? 62 LYS A CB 14 ATOM 30841 C CG . LYS A 1 62 ? 2.425 10.827 12.956 1.00 0.00 ? ? ? ? ? 62 LYS A CG 14 ATOM 30842 C CD . LYS A 1 62 ? 3.657 11.453 12.300 1.00 0.00 ? ? ? ? ? 62 LYS A CD 14 ATOM 30843 C CE . LYS A 1 62 ? 3.257 12.352 11.128 1.00 0.00 ? ? ? ? ? 62 LYS A CE 14 ATOM 30844 N NZ . LYS A 1 62 ? 3.826 11.837 9.862 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 14 ATOM 30845 H H . LYS A 1 62 ? 1.698 7.203 12.738 1.00 0.00 ? ? ? ? ? 62 LYS A H 14 ATOM 30846 H HA . LYS A 1 62 ? 0.152 9.575 13.418 1.00 0.00 ? ? ? ? ? 62 LYS A HA 14 ATOM 30847 H HB2 . LYS A 1 62 ? 2.291 9.481 11.276 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 14 ATOM 30848 H HB3 . LYS A 1 62 ? 1.025 10.691 11.320 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 14 ATOM 30849 H HG2 . LYS A 1 62 ? 1.799 11.610 13.384 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 14 ATOM 30850 H HG3 . LYS A 1 62 ? 2.735 10.181 13.778 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 14 ATOM 30851 H HD2 . LYS A 1 62 ? 4.210 12.035 13.037 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 14 ATOM 30852 H HD3 . LYS A 1 62 ? 4.325 10.667 11.948 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 14 ATOM 30853 H HE2 . LYS A 1 62 ? 2.170 12.399 11.053 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 14 ATOM 30854 H HE3 . LYS A 1 62 ? 3.608 13.368 11.305 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 14 ATOM 30855 H HZ1 . LYS A 1 62 ? 3.279 11.063 9.542 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 14 ATOM 30856 H HZ2 . LYS A 1 62 ? 3.814 12.561 9.173 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 14 ATOM 30857 H HZ3 . LYS A 1 62 ? 4.767 11.539 10.017 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 14 ATOM 30858 N N . TYR A 1 63 ? 0.143 7.398 10.953 1.00 0.00 ? ? ? ? ? 63 TYR A N 14 ATOM 30859 C CA . TYR A 1 63 ? -0.716 6.687 10.021 1.00 0.00 ? ? ? ? ? 63 TYR A CA 14 ATOM 30860 C C . TYR A 1 63 ? -1.041 5.284 10.535 1.00 0.00 ? ? ? ? ? 63 TYR A C 14 ATOM 30861 O O . TYR A 1 63 ? -0.139 4.490 10.796 1.00 0.00 ? ? ? ? ? 63 TYR A O 14 ATOM 30862 C CB . TYR A 1 63 ? 0.081 6.569 8.720 1.00 0.00 ? ? ? ? ? 63 TYR A CB 14 ATOM 30863 C CG . TYR A 1 63 ? 0.757 7.870 8.283 1.00 0.00 ? ? ? ? ? 63 TYR A CG 14 ATOM 30864 C CD1 . TYR A 1 63 ? 2.134 7.957 8.256 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 14 ATOM 30865 C CD2 . TYR A 1 63 ? -0.010 8.957 7.917 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 14 ATOM 30866 C CE1 . TYR A 1 63 ? 2.771 9.182 7.845 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 14 ATOM 30867 C CE2 . TYR A 1 63 ? 0.626 10.182 7.506 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 14 ATOM 30868 C CZ . TYR A 1 63 ? 1.985 10.234 7.491 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 14 ATOM 30869 O OH . TYR A 1 63 ? 2.586 11.390 7.103 1.00 0.00 ? ? ? ? ? 63 TYR A OH 14 ATOM 30870 H H . TYR A 1 63 ? 1.096 7.094 10.964 1.00 0.00 ? ? ? ? ? 63 TYR A H 14 ATOM 30871 H HA . TYR A 1 63 ? -1.642 7.253 9.919 1.00 0.00 ? ? ? ? ? 63 TYR A HA 14 ATOM 30872 H HB2 . TYR A 1 63 ? 0.843 5.799 8.841 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 14 ATOM 30873 H HB3 . TYR A 1 63 ? -0.587 6.235 7.926 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 14 ATOM 30874 H HD1 . TYR A 1 63 ? 2.740 7.098 8.546 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 14 ATOM 30875 H HD2 . TYR A 1 63 ? -1.098 8.889 7.938 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 14 ATOM 30876 H HE1 . TYR A 1 63 ? 3.857 9.264 7.820 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 14 ATOM 30877 H HE2 . TYR A 1 63 ? 0.032 11.048 7.214 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 14 ATOM 30878 H HH . TYR A 1 63 ? 2.323 12.135 7.716 1.00 0.00 ? ? ? ? ? 63 TYR A HH 14 ATOM 30879 N N . ARG A 1 64 ? -2.333 5.021 10.666 1.00 0.00 ? ? ? ? ? 64 ARG A N 14 ATOM 30880 C CA . ARG A 1 64 ? -2.789 3.727 11.144 1.00 0.00 ? ? ? ? ? 64 ARG A CA 14 ATOM 30881 C C . ARG A 1 64 ? -2.969 2.761 9.971 1.00 0.00 ? ? ? ? ? 64 ARG A C 14 ATOM 30882 O O . ARG A 1 64 ? -3.913 2.891 9.194 1.00 0.00 ? ? ? ? ? 64 ARG A O 14 ATOM 30883 C CB . ARG A 1 64 ? -4.114 3.854 11.899 1.00 0.00 ? ? ? ? ? 64 ARG A CB 14 ATOM 30884 C CG . ARG A 1 64 ? -4.343 2.648 12.811 1.00 0.00 ? ? ? ? ? 64 ARG A CG 14 ATOM 30885 C CD . ARG A 1 64 ? -5.565 2.862 13.707 1.00 0.00 ? ? ? ? ? 64 ARG A CD 14 ATOM 30886 N NE . ARG A 1 64 ? -6.585 1.827 13.427 1.00 0.00 ? ? ? ? ? 64 ARG A NE 14 ATOM 30887 C CZ . ARG A 1 64 ? -7.780 1.767 14.031 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 14 ATOM 30888 N NH1 . ARG A 1 64 ? -8.111 2.681 14.953 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 14 ATOM 30889 N NH2 . ARG A 1 64 ? -8.643 0.792 13.714 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 14 ATOM 30890 H H . ARG A 1 64 ? -3.061 5.672 10.451 1.00 0.00 ? ? ? ? ? 64 ARG A H 14 ATOM 30891 H HA . ARG A 1 64 ? -2.002 3.386 11.817 1.00 0.00 ? ? ? ? ? 64 ARG A HA 14 ATOM 30892 H HB2 . ARG A 1 64 ? -4.112 4.769 12.492 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 14 ATOM 30893 H HB3 . ARG A 1 64 ? -4.935 3.938 11.187 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 14 ATOM 30894 H HG2 . ARG A 1 64 ? -4.483 1.752 12.207 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 14 ATOM 30895 H HG3 . ARG A 1 64 ? -3.460 2.481 13.429 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 14 ATOM 30896 H HD2 . ARG A 1 64 ? -5.270 2.820 14.755 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 14 ATOM 30897 H HD3 . ARG A 1 64 ? -5.984 3.853 13.534 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 14 ATOM 30898 H HE . ARG A 1 64 ? -6.370 1.129 12.744 1.00 0.00 ? ? ? ? ? 64 ARG A HE 14 ATOM 30899 H HH11 . ARG A 1 64 ? -7.467 3.409 15.190 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 14 ATOM 30900 H HH12 . ARG A 1 64 ? -9.003 2.636 15.404 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 14 ATOM 30901 H HH21 . ARG A 1 64 ? -8.395 0.109 13.026 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 14 ATOM 30902 H HH22 . ARG A 1 64 ? -9.534 0.747 14.165 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 14 ATOM 30903 N N . VAL A 1 65 ? -2.047 1.812 9.881 1.00 0.00 ? ? ? ? ? 65 VAL A N 14 ATOM 30904 C CA . VAL A 1 65 ? -2.092 0.824 8.817 1.00 0.00 ? ? ? ? ? 65 VAL A CA 14 ATOM 30905 C C . VAL A 1 65 ? -2.639 -0.493 9.372 1.00 0.00 ? ? ? ? ? 65 VAL A C 14 ATOM 30906 O O . VAL A 1 65 ? -2.264 -0.912 10.465 1.00 0.00 ? ? ? ? ? 65 VAL A O 14 ATOM 30907 C CB . VAL A 1 65 ? -0.708 0.677 8.181 1.00 0.00 ? ? ? ? ? 65 VAL A CB 14 ATOM 30908 C CG1 . VAL A 1 65 ? -0.802 -0.011 6.818 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 14 ATOM 30909 C CG2 . VAL A 1 65 ? -0.011 2.034 8.064 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 14 ATOM 30910 H H . VAL A 1 65 ? -1.283 1.713 10.518 1.00 0.00 ? ? ? ? ? 65 VAL A H 14 ATOM 30911 H HA . VAL A 1 65 ? -2.777 1.194 8.053 1.00 0.00 ? ? ? ? ? 65 VAL A HA 14 ATOM 30912 H HB . VAL A 1 65 ? -0.105 0.046 8.834 1.00 0.00 ? ? ? ? ? 65 VAL A HB 14 ATOM 30913 H HG11 . VAL A 1 65 ? -1.846 -0.063 6.508 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 14 ATOM 30914 H HG12 . VAL A 1 65 ? -0.233 0.559 6.083 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 14 ATOM 30915 H HG13 . VAL A 1 65 ? -0.394 -1.019 6.891 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 14 ATOM 30916 H HG21 . VAL A 1 65 ? 0.085 2.479 9.054 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 14 ATOM 30917 H HG22 . VAL A 1 65 ? 0.979 1.897 7.630 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 14 ATOM 30918 H HG23 . VAL A 1 65 ? -0.601 2.691 7.425 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 14 ATOM 30919 N N . LYS A 1 66 ? -3.516 -1.108 8.592 1.00 0.00 ? ? ? ? ? 66 LYS A N 14 ATOM 30920 C CA . LYS A 1 66 ? -4.118 -2.368 8.992 1.00 0.00 ? ? ? ? ? 66 LYS A CA 14 ATOM 30921 C C . LYS A 1 66 ? -4.742 -3.041 7.768 1.00 0.00 ? ? ? ? ? 66 LYS A C 14 ATOM 30922 O O . LYS A 1 66 ? -5.461 -2.401 7.002 1.00 0.00 ? ? ? ? ? 66 LYS A O 14 ATOM 30923 C CB . LYS A 1 66 ? -5.102 -2.151 10.143 1.00 0.00 ? ? ? ? ? 66 LYS A CB 14 ATOM 30924 C CG . LYS A 1 66 ? -6.133 -3.280 10.203 1.00 0.00 ? ? ? ? ? 66 LYS A CG 14 ATOM 30925 C CD . LYS A 1 66 ? -7.468 -2.835 9.602 1.00 0.00 ? ? ? ? ? 66 LYS A CD 14 ATOM 30926 C CE . LYS A 1 66 ? -8.206 -1.886 10.547 1.00 0.00 ? ? ? ? ? 66 LYS A CE 14 ATOM 30927 N NZ . LYS A 1 66 ? -9.525 -2.445 10.918 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 14 ATOM 30928 H H . LYS A 1 66 ? -3.815 -0.759 7.703 1.00 0.00 ? ? ? ? ? 66 LYS A H 14 ATOM 30929 H HA . LYS A 1 66 ? -3.319 -3.007 9.367 1.00 0.00 ? ? ? ? ? 66 LYS A HA 14 ATOM 30930 H HB2 . LYS A 1 66 ? -4.559 -2.099 11.086 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 14 ATOM 30931 H HB3 . LYS A 1 66 ? -5.610 -1.195 10.016 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 14 ATOM 30932 H HG2 . LYS A 1 66 ? -5.758 -4.149 9.662 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 14 ATOM 30933 H HG3 . LYS A 1 66 ? -6.281 -3.587 11.238 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 14 ATOM 30934 H HD2 . LYS A 1 66 ? -7.294 -2.340 8.646 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 14 ATOM 30935 H HD3 . LYS A 1 66 ? -8.089 -3.708 9.400 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 14 ATOM 30936 H HE2 . LYS A 1 66 ? -7.610 -1.720 11.444 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 14 ATOM 30937 H HE3 . LYS A 1 66 ? -8.338 -0.916 10.068 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 14 ATOM 30938 H HZ1 . LYS A 1 66 ? -9.974 -1.836 11.572 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 14 ATOM 30939 H HZ2 . LYS A 1 66 ? -10.093 -2.531 10.099 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 14 ATOM 30940 H HZ3 . LYS A 1 66 ? -9.400 -3.346 11.333 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 14 ATOM 30941 N N . PRO A 1 67 ? -4.436 -4.358 7.617 1.00 0.00 ? ? ? ? ? 67 PRO A N 14 ATOM 30942 C CA . PRO A 1 67 ? -3.577 -5.040 8.570 1.00 0.00 ? ? ? ? ? 67 PRO A CA 14 ATOM 30943 C C . PRO A 1 67 ? -2.113 -4.642 8.371 1.00 0.00 ? ? ? ? ? 67 PRO A C 14 ATOM 30944 O O . PRO A 1 67 ? -1.663 -4.464 7.240 1.00 0.00 ? ? ? ? ? 67 PRO A O 14 ATOM 30945 C CB . PRO A 1 67 ? -3.827 -6.521 8.335 1.00 0.00 ? ? ? ? ? 67 PRO A CB 14 ATOM 30946 C CG . PRO A 1 67 ? -4.460 -6.623 6.956 1.00 0.00 ? ? ? ? ? 67 PRO A CG 14 ATOM 30947 C CD . PRO A 1 67 ? -4.899 -5.229 6.541 1.00 0.00 ? ? ? ? ? 67 PRO A CD 14 ATOM 30948 H HA . PRO A 1 67 ? -3.810 -4.769 9.503 1.00 0.00 ? ? ? ? ? 67 PRO A HA 14 ATOM 30949 H HB2 . PRO A 1 67 ? -2.896 -7.086 8.380 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 14 ATOM 30950 H HB3 . PRO A 1 67 ? -4.487 -6.932 9.099 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 14 ATOM 30951 H HG2 . PRO A 1 67 ? -3.748 -7.029 6.238 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 14 ATOM 30952 H HG3 . PRO A 1 67 ? -5.313 -7.301 6.978 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 14 ATOM 30953 H HD2 . PRO A 1 67 ? -4.460 -4.944 5.584 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 14 ATOM 30954 H HD3 . PRO A 1 67 ? -5.981 -5.172 6.423 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 14 ATOM 30955 N N . SER A 1 68 ? -1.411 -4.515 9.487 1.00 0.00 ? ? ? ? ? 68 SER A N 14 ATOM 30956 C CA . SER A 1 68 ? -0.007 -4.141 9.449 1.00 0.00 ? ? ? ? ? 68 SER A CA 14 ATOM 30957 C C . SER A 1 68 ? 0.857 -5.305 9.937 1.00 0.00 ? ? ? ? ? 68 SER A C 14 ATOM 30958 O O . SER A 1 68 ? 1.959 -5.095 10.444 1.00 0.00 ? ? ? ? ? 68 SER A O 14 ATOM 30959 C CB . SER A 1 68 ? 0.254 -2.894 10.297 1.00 0.00 ? ? ? ? ? 68 SER A CB 14 ATOM 30960 O OG . SER A 1 68 ? 0.477 -3.217 11.666 1.00 0.00 ? ? ? ? ? 68 SER A OG 14 ATOM 30961 H H . SER A 1 68 ? -1.785 -4.661 10.402 1.00 0.00 ? ? ? ? ? 68 SER A H 14 ATOM 30962 H HA . SER A 1 68 ? 0.204 -3.919 8.403 1.00 0.00 ? ? ? ? ? 68 SER A HA 14 ATOM 30963 H HB2 . SER A 1 68 ? 1.121 -2.364 9.903 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 14 ATOM 30964 H HB3 . SER A 1 68 ? -0.597 -2.217 10.217 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 14 ATOM 30965 H HG . SER A 1 68 ? -0.018 -2.576 12.254 1.00 0.00 ? ? ? ? ? 68 SER A HG 14 ATOM 30966 N N . ASN A 1 69 ? 0.326 -6.507 9.767 1.00 0.00 ? ? ? ? ? 69 ASN A N 14 ATOM 30967 C CA . ASN A 1 69 ? 1.036 -7.704 10.184 1.00 0.00 ? ? ? ? ? 69 ASN A CA 14 ATOM 30968 C C . ASN A 1 69 ? 0.146 -8.927 9.948 1.00 0.00 ? ? ? ? ? 69 ASN A C 14 ATOM 30969 O O . ASN A 1 69 ? -0.513 -9.406 10.869 1.00 0.00 ? ? ? ? ? 69 ASN A O 14 ATOM 30970 C CB . ASN A 1 69 ? 1.379 -7.650 11.674 1.00 0.00 ? ? ? ? ? 69 ASN A CB 14 ATOM 30971 C CG . ASN A 1 69 ? 0.185 -7.160 12.495 1.00 0.00 ? ? ? ? ? 69 ASN A CG 14 ATOM 30972 O OD1 . ASN A 1 69 ? -0.423 -6.141 12.207 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 14 ATOM 30973 N ND2 . ASN A 1 69 ? -0.117 -7.939 13.530 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 14 ATOM 30974 H H . ASN A 1 69 ? -0.570 -6.669 9.354 1.00 0.00 ? ? ? ? ? 69 ASN A H 14 ATOM 30975 H HA . ASN A 1 69 ? 1.942 -7.725 9.580 1.00 0.00 ? ? ? ? ? 69 ASN A HA 14 ATOM 30976 H HB2 . ASN A 1 69 ? 1.679 -8.640 12.018 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 14 ATOM 30977 H HB3 . ASN A 1 69 ? 2.230 -6.987 11.831 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 14 ATOM 30978 H HD21 . ASN A 1 69 ? 0.422 -8.761 13.710 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 14 ATOM 30979 H HD22 . ASN A 1 69 ? -0.883 -7.702 14.127 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 14 ATOM 30980 N N . SER A 1 70 ? 0.158 -9.396 8.709 1.00 0.00 ? ? ? ? ? 70 SER A N 14 ATOM 30981 C CA . SER A 1 70 ? -0.640 -10.554 8.340 1.00 0.00 ? ? ? ? ? 70 SER A CA 14 ATOM 30982 C C . SER A 1 70 ? -0.097 -11.174 7.051 1.00 0.00 ? ? ? ? ? 70 SER A C 14 ATOM 30983 O O . SER A 1 70 ? 0.884 -10.688 6.489 1.00 0.00 ? ? ? ? ? 70 SER A O 14 ATOM 30984 C CB . SER A 1 70 ? -2.112 -10.176 8.168 1.00 0.00 ? ? ? ? ? 70 SER A CB 14 ATOM 30985 O OG . SER A 1 70 ? -2.945 -10.822 9.128 1.00 0.00 ? ? ? ? ? 70 SER A OG 14 ATOM 30986 H H . SER A 1 70 ? 0.697 -9.000 7.966 1.00 0.00 ? ? ? ? ? 70 SER A H 14 ATOM 30987 H HA . SER A 1 70 ? -0.539 -11.251 9.172 1.00 0.00 ? ? ? ? ? 70 SER A HA 14 ATOM 30988 H HB2 . SER A 1 70 ? -2.223 -9.096 8.262 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 14 ATOM 30989 H HB3 . SER A 1 70 ? -2.441 -10.444 7.164 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 14 ATOM 30990 H HG . SER A 1 70 ? -3.364 -11.635 8.725 1.00 0.00 ? ? ? ? ? 70 SER A HG 14 ATOM 30991 N N . SER A 1 71 ? -0.759 -12.237 6.619 1.00 0.00 ? ? ? ? ? 71 SER A N 14 ATOM 30992 C CA . SER A 1 71 ? -0.355 -12.928 5.407 1.00 0.00 ? ? ? ? ? 71 SER A CA 14 ATOM 30993 C C . SER A 1 71 ? -1.545 -13.051 4.453 1.00 0.00 ? ? ? ? ? 71 SER A C 14 ATOM 30994 O O . SER A 1 71 ? -2.695 -12.926 4.871 1.00 0.00 ? ? ? ? ? 71 SER A O 14 ATOM 30995 C CB . SER A 1 71 ? 0.215 -14.312 5.725 1.00 0.00 ? ? ? ? ? 71 SER A CB 14 ATOM 30996 O OG . SER A 1 71 ? -0.763 -15.171 6.305 1.00 0.00 ? ? ? ? ? 71 SER A OG 14 ATOM 30997 H H . SER A 1 71 ? -1.556 -12.626 7.082 1.00 0.00 ? ? ? ? ? 71 SER A H 14 ATOM 30998 H HA . SER A 1 71 ? 0.425 -12.307 4.967 1.00 0.00 ? ? ? ? ? 71 SER A HA 14 ATOM 30999 H HB2 . SER A 1 71 ? 0.599 -14.765 4.811 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 14 ATOM 31000 H HB3 . SER A 1 71 ? 1.058 -14.209 6.408 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 14 ATOM 31001 H HG . SER A 1 71 ? -1.629 -15.087 5.813 1.00 0.00 ? ? ? ? ? 71 SER A HG 14 ATOM 31002 N N . CYS A 1 72 ? -1.228 -13.295 3.190 1.00 0.00 ? ? ? ? ? 72 CYS A N 14 ATOM 31003 C CA . CYS A 1 72 ? -2.257 -13.436 2.174 1.00 0.00 ? ? ? ? ? 72 CYS A CA 14 ATOM 31004 C C . CYS A 1 72 ? -2.125 -14.825 1.546 1.00 0.00 ? ? ? ? ? 72 CYS A C 14 ATOM 31005 O O . CYS A 1 72 ? -1.016 -15.301 1.310 1.00 0.00 ? ? ? ? ? 72 CYS A O 14 ATOM 31006 C CB . CYS A 1 72 ? -2.172 -12.325 1.125 1.00 0.00 ? ? ? ? ? 72 CYS A CB 14 ATOM 31007 S SG . CYS A 1 72 ? -3.653 -12.364 0.051 1.00 0.00 ? ? ? ? ? 72 CYS A SG 14 ATOM 31008 H H . CYS A 1 72 ? -0.290 -13.395 2.858 1.00 0.00 ? ? ? ? ? 72 CYS A H 14 ATOM 31009 H HA . CYS A 1 72 ? -3.215 -13.330 2.682 1.00 0.00 ? ? ? ? ? 72 CYS A HA 14 ATOM 31010 H HB2 . CYS A 1 72 ? -2.093 -11.355 1.615 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 14 ATOM 31011 H HB3 . CYS A 1 72 ? -1.272 -12.451 0.522 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 14 ATOM 31012 H HG . CYS A 1 72 ? -3.122 -13.137 -0.891 1.00 0.00 ? ? ? ? ? 72 CYS A HG 14 ATOM 31013 N N . ASP A 1 73 ? -3.273 -15.436 1.294 1.00 0.00 ? ? ? ? ? 73 ASP A N 14 ATOM 31014 C CA . ASP A 1 73 ? -3.300 -16.762 0.699 1.00 0.00 ? ? ? ? ? 73 ASP A CA 14 ATOM 31015 C C . ASP A 1 73 ? -2.897 -16.663 -0.774 1.00 0.00 ? ? ? ? ? 73 ASP A C 14 ATOM 31016 O O . ASP A 1 73 ? -2.966 -15.589 -1.369 1.00 0.00 ? ? ? ? ? 73 ASP A O 14 ATOM 31017 C CB . ASP A 1 73 ? -4.704 -17.367 0.765 1.00 0.00 ? ? ? ? ? 73 ASP A CB 14 ATOM 31018 C CG . ASP A 1 73 ? -5.139 -17.841 2.153 1.00 0.00 ? ? ? ? ? 73 ASP A CG 14 ATOM 31019 O OD1 . ASP A 1 73 ? -6.297 -17.543 2.517 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 14 ATOM 31020 O OD2 . ASP A 1 73 ? -4.304 -18.491 2.818 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 14 ATOM 31021 H H . ASP A 1 73 ? -4.171 -15.042 1.489 1.00 0.00 ? ? ? ? ? 73 ASP A H 14 ATOM 31022 H HA . ASP A 1 73 ? -2.597 -17.353 1.285 1.00 0.00 ? ? ? ? ? 73 ASP A HA 14 ATOM 31023 H HB2 . ASP A 1 73 ? -5.420 -16.625 0.410 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 14 ATOM 31024 H HB3 . ASP A 1 73 ? -4.752 -18.211 0.077 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 14 ATOM 31025 N N . PRO A 1 74 ? -2.473 -17.828 -1.333 1.00 0.00 ? ? ? ? ? 74 PRO A N 14 ATOM 31026 C CA . PRO A 1 74 ? -2.059 -17.883 -2.725 1.00 0.00 ? ? ? ? ? 74 PRO A CA 14 ATOM 31027 C C . PRO A 1 74 ? -3.268 -17.833 -3.659 1.00 0.00 ? ? ? ? ? 74 PRO A C 14 ATOM 31028 O O . PRO A 1 74 ? -4.185 -18.645 -3.538 1.00 0.00 ? ? ? ? ? 74 PRO A O 14 ATOM 31029 C CB . PRO A 1 74 ? -1.265 -19.173 -2.848 1.00 0.00 ? ? ? ? ? 74 PRO A CB 14 ATOM 31030 C CG . PRO A 1 74 ? -1.655 -20.019 -1.647 1.00 0.00 ? ? ? ? ? 74 PRO A CG 14 ATOM 31031 C CD . PRO A 1 74 ? -2.378 -19.119 -0.658 1.00 0.00 ? ? ? ? ? 74 PRO A CD 14 ATOM 31032 H HA . PRO A 1 74 ? -1.504 -17.083 -2.953 1.00 0.00 ? ? ? ? ? 74 PRO A HA 14 ATOM 31033 H HB2 . PRO A 1 74 ? -1.498 -19.687 -3.780 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 14 ATOM 31034 H HB3 . PRO A 1 74 ? -0.193 -18.973 -2.854 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 14 ATOM 31035 H HG2 . PRO A 1 74 ? -2.298 -20.844 -1.953 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 14 ATOM 31036 H HG3 . PRO A 1 74 ? -0.770 -20.458 -1.186 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 14 ATOM 31037 H HD2 . PRO A 1 74 ? -3.365 -19.512 -0.414 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 14 ATOM 31038 H HD3 . PRO A 1 74 ? -1.827 -19.036 0.279 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 14 ATOM 31039 N N . GLY A 1 75 ? -3.233 -16.873 -4.572 1.00 0.00 ? ? ? ? ? 75 GLY A N 14 ATOM 31040 C CA . GLY A 1 75 ? -4.315 -16.707 -5.527 1.00 0.00 ? ? ? ? ? 75 GLY A CA 14 ATOM 31041 C C . GLY A 1 75 ? -5.449 -15.871 -4.931 1.00 0.00 ? ? ? ? ? 75 GLY A C 14 ATOM 31042 O O . GLY A 1 75 ? -6.620 -16.105 -5.226 1.00 0.00 ? ? ? ? ? 75 GLY A O 14 ATOM 31043 H H . GLY A 1 75 ? -2.484 -16.217 -4.664 1.00 0.00 ? ? ? ? ? 75 GLY A H 14 ATOM 31044 H HA2 . GLY A 1 75 ? -3.938 -16.225 -6.429 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 14 ATOM 31045 H HA3 . GLY A 1 75 ? -4.696 -17.684 -5.823 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 14 ATOM 31046 N N . ALA A 1 76 ? -5.062 -14.912 -4.102 1.00 0.00 ? ? ? ? ? 76 ALA A N 14 ATOM 31047 C CA . ALA A 1 76 ? -6.031 -14.039 -3.462 1.00 0.00 ? ? ? ? ? 76 ALA A CA 14 ATOM 31048 C C . ALA A 1 76 ? -5.453 -12.626 -3.365 1.00 0.00 ? ? ? ? ? 76 ALA A C 14 ATOM 31049 O O . ALA A 1 76 ? -4.315 -12.388 -3.767 1.00 0.00 ? ? ? ? ? 76 ALA A O 14 ATOM 31050 C CB . ALA A 1 76 ? -6.407 -14.611 -2.093 1.00 0.00 ? ? ? ? ? 76 ALA A CB 14 ATOM 31051 H H . ALA A 1 76 ? -4.108 -14.728 -3.867 1.00 0.00 ? ? ? ? ? 76 ALA A H 14 ATOM 31052 H HA . ALA A 1 76 ? -6.922 -14.016 -4.090 1.00 0.00 ? ? ? ? ? 76 ALA A HA 14 ATOM 31053 H HB1 . ALA A 1 76 ? -6.658 -13.795 -1.416 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 14 ATOM 31054 H HB2 . ALA A 1 76 ? -7.267 -15.272 -2.200 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 14 ATOM 31055 H HB3 . ALA A 1 76 ? -5.565 -15.172 -1.690 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 14 ATOM 31056 N N . SER A 1 77 ? -6.264 -11.725 -2.829 1.00 0.00 ? ? ? ? ? 77 SER A N 14 ATOM 31057 C CA . SER A 1 77 ? -5.847 -10.342 -2.674 1.00 0.00 ? ? ? ? ? 77 SER A CA 14 ATOM 31058 C C . SER A 1 77 ? -6.266 -9.820 -1.298 1.00 0.00 ? ? ? ? ? 77 SER A C 14 ATOM 31059 O O . SER A 1 77 ? -7.398 -10.036 -0.867 1.00 0.00 ? ? ? ? ? 77 SER A O 14 ATOM 31060 C CB . SER A 1 77 ? -6.436 -9.462 -3.778 1.00 0.00 ? ? ? ? ? 77 SER A CB 14 ATOM 31061 O OG . SER A 1 77 ? -7.741 -9.888 -4.160 1.00 0.00 ? ? ? ? ? 77 SER A OG 14 ATOM 31062 H H . SER A 1 77 ? -7.188 -11.927 -2.504 1.00 0.00 ? ? ? ? ? 77 SER A H 14 ATOM 31063 H HA . SER A 1 77 ? -4.760 -10.356 -2.763 1.00 0.00 ? ? ? ? ? 77 SER A HA 14 ATOM 31064 H HB2 . SER A 1 77 ? -6.478 -8.428 -3.434 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 14 ATOM 31065 H HB3 . SER A 1 77 ? -5.779 -9.482 -4.647 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 14 ATOM 31066 H HG . SER A 1 77 ? -8.151 -9.219 -4.780 1.00 0.00 ? ? ? ? ? 77 SER A HG 14 ATOM 31067 N N . ILE A 1 78 ? -5.331 -9.144 -0.647 1.00 0.00 ? ? ? ? ? 78 ILE A N 14 ATOM 31068 C CA . ILE A 1 78 ? -5.590 -8.589 0.671 1.00 0.00 ? ? ? ? ? 78 ILE A CA 14 ATOM 31069 C C . ILE A 1 78 ? -5.779 -7.076 0.555 1.00 0.00 ? ? ? ? ? 78 ILE A C 14 ATOM 31070 O O . ILE A 1 78 ? -5.520 -6.493 -0.497 1.00 0.00 ? ? ? ? ? 78 ILE A O 14 ATOM 31071 C CB . ILE A 1 78 ? -4.487 -8.998 1.650 1.00 0.00 ? ? ? ? ? 78 ILE A CB 14 ATOM 31072 C CG1 . ILE A 1 78 ? -5.002 -8.988 3.091 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 14 ATOM 31073 C CG2 . ILE A 1 78 ? -3.248 -8.118 1.478 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 14 ATOM 31074 C CD1 . ILE A 1 78 ? -4.508 -10.216 3.858 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 14 ATOM 31075 H H . ILE A 1 78 ? -4.413 -8.973 -1.005 1.00 0.00 ? ? ? ? ? 78 ILE A H 14 ATOM 31076 H HA . ILE A 1 78 ? -6.520 -9.027 1.033 1.00 0.00 ? ? ? ? ? 78 ILE A HA 14 ATOM 31077 H HB . ILE A 1 78 ? -4.190 -10.021 1.421 1.00 0.00 ? ? ? ? ? 78 ILE A HB 14 ATOM 31078 H HG12 . ILE A 1 78 ? -4.666 -8.081 3.594 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 14 ATOM 31079 H HG13 . ILE A 1 78 ? -6.092 -8.968 3.091 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 14 ATOM 31080 H HG21 . ILE A 1 78 ? -3.521 -7.073 1.624 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 14 ATOM 31081 H HG22 . ILE A 1 78 ? -2.495 -8.403 2.212 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 14 ATOM 31082 H HG23 . ILE A 1 78 ? -2.844 -8.250 0.474 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 14 ATOM 31083 H HD11 . ILE A 1 78 ? -3.673 -10.667 3.322 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 14 ATOM 31084 H HD12 . ILE A 1 78 ? -4.182 -9.916 4.853 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 14 ATOM 31085 H HD13 . ILE A 1 78 ? -5.318 -10.940 3.944 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 14 ATOM 31086 N N . ASP A 1 79 ? -6.229 -6.482 1.650 1.00 0.00 ? ? ? ? ? 79 ASP A N 14 ATOM 31087 C CA . ASP A 1 79 ? -6.456 -5.047 1.684 1.00 0.00 ? ? ? ? ? 79 ASP A CA 14 ATOM 31088 C C . ASP A 1 79 ? -5.785 -4.458 2.926 1.00 0.00 ? ? ? ? ? 79 ASP A C 14 ATOM 31089 O O . ASP A 1 79 ? -5.977 -4.955 4.035 1.00 0.00 ? ? ? ? ? 79 ASP A O 14 ATOM 31090 C CB . ASP A 1 79 ? -7.951 -4.727 1.758 1.00 0.00 ? ? ? ? ? 79 ASP A CB 14 ATOM 31091 C CG . ASP A 1 79 ? -8.559 -4.174 0.468 1.00 0.00 ? ? ? ? ? 79 ASP A CG 14 ATOM 31092 O OD1 . ASP A 1 79 ? -7.780 -3.990 -0.493 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 14 ATOM 31093 O OD2 . ASP A 1 79 ? -9.788 -3.947 0.471 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 14 ATOM 31094 H H . ASP A 1 79 ? -6.438 -6.963 2.502 1.00 0.00 ? ? ? ? ? 79 ASP A H 14 ATOM 31095 H HA . ASP A 1 79 ? -6.026 -4.667 0.758 1.00 0.00 ? ? ? ? ? 79 ASP A HA 14 ATOM 31096 H HB2 . ASP A 1 79 ? -8.488 -5.635 2.035 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 14 ATOM 31097 H HB3 . ASP A 1 79 ? -8.113 -4.004 2.558 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 14 ATOM 31098 N N . ILE A 1 80 ? -5.010 -3.407 2.699 1.00 0.00 ? ? ? ? ? 80 ILE A N 14 ATOM 31099 C CA . ILE A 1 80 ? -4.309 -2.746 3.786 1.00 0.00 ? ? ? ? ? 80 ILE A CA 14 ATOM 31100 C C . ILE A 1 80 ? -4.706 -1.268 3.819 1.00 0.00 ? ? ? ? ? 80 ILE A C 14 ATOM 31101 O O . ILE A 1 80 ? -4.233 -0.476 3.006 1.00 0.00 ? ? ? ? ? 80 ILE A O 14 ATOM 31102 C CB . ILE A 1 80 ? -2.801 -2.974 3.668 1.00 0.00 ? ? ? ? ? 80 ILE A CB 14 ATOM 31103 C CG1 . ILE A 1 80 ? -2.500 -4.309 2.984 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 14 ATOM 31104 C CG2 . ILE A 1 80 ? -2.121 -2.865 5.035 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 14 ATOM 31105 C CD1 . ILE A 1 80 ? -2.776 -5.483 3.925 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 14 ATOM 31106 H H . ILE A 1 80 ? -4.859 -3.009 1.794 1.00 0.00 ? ? ? ? ? 80 ILE A H 14 ATOM 31107 H HA . ILE A 1 80 ? -4.634 -3.212 4.716 1.00 0.00 ? ? ? ? ? 80 ILE A HA 14 ATOM 31108 H HB . ILE A 1 80 ? -2.384 -2.188 3.038 1.00 0.00 ? ? ? ? ? 80 ILE A HB 14 ATOM 31109 H HG12 . ILE A 1 80 ? -3.111 -4.407 2.086 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 14 ATOM 31110 H HG13 . ILE A 1 80 ? -1.458 -4.331 2.664 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 14 ATOM 31111 H HG21 . ILE A 1 80 ? -1.788 -1.839 5.194 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 14 ATOM 31112 H HG22 . ILE A 1 80 ? -2.829 -3.142 5.816 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 14 ATOM 31113 H HG23 . ILE A 1 80 ? -1.263 -3.536 5.068 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 14 ATOM 31114 H HD11 . ILE A 1 80 ? -2.177 -6.341 3.621 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 14 ATOM 31115 H HD12 . ILE A 1 80 ? -2.514 -5.200 4.945 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 14 ATOM 31116 H HD13 . ILE A 1 80 ? -3.834 -5.743 3.881 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 14 ATOM 31117 N N . ILE A 1 81 ? -5.572 -0.942 4.768 1.00 0.00 ? ? ? ? ? 81 ILE A N 14 ATOM 31118 C CA . ILE A 1 81 ? -6.038 0.425 4.918 1.00 0.00 ? ? ? ? ? 81 ILE A CA 14 ATOM 31119 C C . ILE A 1 81 ? -4.930 1.271 5.550 1.00 0.00 ? ? ? ? ? 81 ILE A C 14 ATOM 31120 O O . ILE A 1 81 ? -4.166 0.780 6.378 1.00 0.00 ? ? ? ? ? 81 ILE A O 14 ATOM 31121 C CB . ILE A 1 81 ? -7.356 0.460 5.694 1.00 0.00 ? ? ? ? ? 81 ILE A CB 14 ATOM 31122 C CG1 . ILE A 1 81 ? -8.531 0.064 4.797 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 14 ATOM 31123 C CG2 . ILE A 1 81 ? -7.571 1.826 6.349 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 14 ATOM 31124 C CD1 . ILE A 1 81 ? -8.670 -1.458 4.716 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 14 ATOM 31125 H H . ILE A 1 81 ? -5.951 -1.593 5.426 1.00 0.00 ? ? ? ? ? 81 ILE A H 14 ATOM 31126 H HA . ILE A 1 81 ? -6.241 0.812 3.920 1.00 0.00 ? ? ? ? ? 81 ILE A HA 14 ATOM 31127 H HB . ILE A 1 81 ? -7.300 -0.276 6.495 1.00 0.00 ? ? ? ? ? 81 ILE A HB 14 ATOM 31128 H HG12 . ILE A 1 81 ? -9.452 0.497 5.186 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 14 ATOM 31129 H HG13 . ILE A 1 81 ? -8.384 0.473 3.797 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 14 ATOM 31130 H HG21 . ILE A 1 81 ? -7.020 1.869 7.289 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 14 ATOM 31131 H HG22 . ILE A 1 81 ? -7.213 2.610 5.682 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 14 ATOM 31132 H HG23 . ILE A 1 81 ? -8.633 1.972 6.544 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 14 ATOM 31133 H HD11 . ILE A 1 81 ? -7.888 -1.926 5.314 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 14 ATOM 31134 H HD12 . ILE A 1 81 ? -9.647 -1.754 5.099 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 14 ATOM 31135 H HD13 . ILE A 1 81 ? -8.574 -1.777 3.678 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 14 ATOM 31136 N N . VAL A 1 82 ? -4.879 2.528 5.134 1.00 0.00 ? ? ? ? ? 82 VAL A N 14 ATOM 31137 C CA . VAL A 1 82 ? -3.878 3.447 5.648 1.00 0.00 ? ? ? ? ? 82 VAL A CA 14 ATOM 31138 C C . VAL A 1 82 ? -4.515 4.821 5.863 1.00 0.00 ? ? ? ? ? 82 VAL A C 14 ATOM 31139 O O . VAL A 1 82 ? -4.771 5.547 4.904 1.00 0.00 ? ? ? ? ? 82 VAL A O 14 ATOM 31140 C CB . VAL A 1 82 ? -2.672 3.487 4.707 1.00 0.00 ? ? ? ? ? 82 VAL A CB 14 ATOM 31141 C CG1 . VAL A 1 82 ? -1.869 4.775 4.900 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 14 ATOM 31142 C CG2 . VAL A 1 82 ? -1.786 2.255 4.899 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 14 ATOM 31143 H H . VAL A 1 82 ? -5.505 2.920 4.459 1.00 0.00 ? ? ? ? ? 82 VAL A H 14 ATOM 31144 H HA . VAL A 1 82 ? -3.542 3.061 6.611 1.00 0.00 ? ? ? ? ? 82 VAL A HA 14 ATOM 31145 H HB . VAL A 1 82 ? -3.046 3.475 3.683 1.00 0.00 ? ? ? ? ? 82 VAL A HB 14 ATOM 31146 H HG11 . VAL A 1 82 ? -1.385 4.759 5.876 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 14 ATOM 31147 H HG12 . VAL A 1 82 ? -1.112 4.852 4.120 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 14 ATOM 31148 H HG13 . VAL A 1 82 ? -2.539 5.633 4.841 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 14 ATOM 31149 H HG21 . VAL A 1 82 ? -2.018 1.518 4.130 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 14 ATOM 31150 H HG22 . VAL A 1 82 ? -0.738 2.545 4.819 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 14 ATOM 31151 H HG23 . VAL A 1 82 ? -1.970 1.824 5.883 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 14 ATOM 31152 N N . SER A 1 83 ? -4.753 5.136 7.127 1.00 0.00 ? ? ? ? ? 83 SER A N 14 ATOM 31153 C CA . SER A 1 83 ? -5.356 6.411 7.480 1.00 0.00 ? ? ? ? ? 83 SER A CA 14 ATOM 31154 C C . SER A 1 83 ? -4.499 7.122 8.530 1.00 0.00 ? ? ? ? ? 83 SER A C 14 ATOM 31155 O O . SER A 1 83 ? -3.924 6.478 9.406 1.00 0.00 ? ? ? ? ? 83 SER A O 14 ATOM 31156 C CB . SER A 1 83 ? -6.782 6.221 7.999 1.00 0.00 ? ? ? ? ? 83 SER A CB 14 ATOM 31157 O OG . SER A 1 83 ? -7.311 7.420 8.559 1.00 0.00 ? ? ? ? ? 83 SER A OG 14 ATOM 31158 H H . SER A 1 83 ? -4.542 4.540 7.902 1.00 0.00 ? ? ? ? ? 83 SER A H 14 ATOM 31159 H HA . SER A 1 83 ? -5.380 6.985 6.554 1.00 0.00 ? ? ? ? ? 83 SER A HA 14 ATOM 31160 H HB2 . SER A 1 83 ? -7.424 5.888 7.183 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 14 ATOM 31161 H HB3 . SER A 1 83 ? -6.792 5.434 8.753 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 14 ATOM 31162 H HG . SER A 1 83 ? -8.156 7.673 8.089 1.00 0.00 ? ? ? ? ? 83 SER A HG 14 ATOM 31163 N N . PRO A 1 84 ? -4.441 8.475 8.403 1.00 0.00 ? ? ? ? ? 84 PRO A N 14 ATOM 31164 C CA . PRO A 1 84 ? -3.664 9.280 9.330 1.00 0.00 ? ? ? ? ? 84 PRO A CA 14 ATOM 31165 C C . PRO A 1 84 ? -4.376 9.402 10.679 1.00 0.00 ? ? ? ? ? 84 PRO A C 14 ATOM 31166 O O . PRO A 1 84 ? -5.490 8.908 10.845 1.00 0.00 ? ? ? ? ? 84 PRO A O 14 ATOM 31167 C CB . PRO A 1 84 ? -3.482 10.618 8.632 1.00 0.00 ? ? ? ? ? 84 PRO A CB 14 ATOM 31168 C CG . PRO A 1 84 ? -4.548 10.672 7.551 1.00 0.00 ? ? ? ? ? 84 PRO A CG 14 ATOM 31169 C CD . PRO A 1 84 ? -5.110 9.270 7.378 1.00 0.00 ? ? ? ? ? 84 PRO A CD 14 ATOM 31170 H HA . PRO A 1 84 ? -2.788 8.839 9.523 1.00 0.00 ? ? ? ? ? 84 PRO A HA 14 ATOM 31171 H HB2 . PRO A 1 84 ? -3.594 11.444 9.334 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 14 ATOM 31172 H HB3 . PRO A 1 84 ? -2.484 10.700 8.201 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 14 ATOM 31173 H HG2 . PRO A 1 84 ? -5.339 11.369 7.830 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 14 ATOM 31174 H HG3 . PRO A 1 84 ? -4.124 11.032 6.613 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 14 ATOM 31175 H HD2 . PRO A 1 84 ? -6.192 9.258 7.511 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 14 ATOM 31176 H HD3 . PRO A 1 84 ? -4.906 8.882 6.380 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 14 ATOM 31177 N N . HIS A 1 85 ? -3.703 10.064 11.609 1.00 0.00 ? ? ? ? ? 85 HIS A N 14 ATOM 31178 C CA . HIS A 1 85 ? -4.257 10.257 12.939 1.00 0.00 ? ? ? ? ? 85 HIS A CA 14 ATOM 31179 C C . HIS A 1 85 ? -5.025 11.580 12.987 1.00 0.00 ? ? ? ? ? 85 HIS A C 14 ATOM 31180 O O . HIS A 1 85 ? -4.539 12.602 12.506 1.00 0.00 ? ? ? ? ? 85 HIS A O 14 ATOM 31181 C CB . HIS A 1 85 ? -3.161 10.169 14.002 1.00 0.00 ? ? ? ? ? 85 HIS A CB 14 ATOM 31182 C CG . HIS A 1 85 ? -3.279 11.206 15.094 1.00 0.00 ? ? ? ? ? 85 HIS A CG 14 ATOM 31183 N ND1 . HIS A 1 85 ? -4.200 11.109 16.123 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 14 ATOM 31184 C CD2 . HIS A 1 85 ? -2.584 12.360 15.307 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 14 ATOM 31185 C CE1 . HIS A 1 85 ? -4.057 12.163 16.913 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 14 ATOM 31186 N NE2 . HIS A 1 85 ? -3.055 12.937 16.405 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 14 ATOM 31187 H H . HIS A 1 85 ? -2.797 10.463 11.467 1.00 0.00 ? ? ? ? ? 85 HIS A H 14 ATOM 31188 H HA . HIS A 1 85 ? -4.953 9.436 13.110 1.00 0.00 ? ? ? ? ? 85 HIS A HA 14 ATOM 31189 H HB2 . HIS A 1 85 ? -3.185 9.177 14.453 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 14 ATOM 31190 H HB3 . HIS A 1 85 ? -2.190 10.276 13.518 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 14 ATOM 31191 H HD1 . HIS A 1 85 ? -4.861 10.369 16.249 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 14 ATOM 31192 H HD2 . HIS A 1 85 ? -1.778 12.743 14.680 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 14 ATOM 31193 H HE1 . HIS A 1 85 ? -4.637 12.374 17.811 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 14 ATOM 31194 N N . GLY A 1 86 ? -6.212 11.516 13.572 1.00 0.00 ? ? ? ? ? 86 GLY A N 14 ATOM 31195 C CA . GLY A 1 86 ? -7.052 12.696 13.690 1.00 0.00 ? ? ? ? ? 86 GLY A CA 14 ATOM 31196 C C . GLY A 1 86 ? -6.299 13.840 14.372 1.00 0.00 ? ? ? ? ? 86 GLY A C 14 ATOM 31197 O O . GLY A 1 86 ? -5.867 13.709 15.516 1.00 0.00 ? ? ? ? ? 86 GLY A O 14 ATOM 31198 H H . GLY A 1 86 ? -6.600 10.681 13.961 1.00 0.00 ? ? ? ? ? 86 GLY A H 14 ATOM 31199 H HA2 . GLY A 1 86 ? -7.382 13.012 12.700 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 14 ATOM 31200 H HA3 . GLY A 1 86 ? -7.948 12.454 14.262 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 14 ATOM 31201 N N . GLY A 1 87 ? -6.164 14.936 13.640 1.00 0.00 ? ? ? ? ? 87 GLY A N 14 ATOM 31202 C CA . GLY A 1 87 ? -5.470 16.102 14.160 1.00 0.00 ? ? ? ? ? 87 GLY A CA 14 ATOM 31203 C C . GLY A 1 87 ? -4.359 16.549 13.207 1.00 0.00 ? ? ? ? ? 87 GLY A C 14 ATOM 31204 O O . GLY A 1 87 ? -4.180 17.744 12.974 1.00 0.00 ? ? ? ? ? 87 GLY A O 14 ATOM 31205 H H . GLY A 1 87 ? -6.518 15.035 12.710 1.00 0.00 ? ? ? ? ? 87 GLY A H 14 ATOM 31206 H HA2 . GLY A 1 87 ? -6.180 16.917 14.305 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 14 ATOM 31207 H HA3 . GLY A 1 87 ? -5.046 15.872 15.137 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 14 ATOM 31208 N N . LEU A 1 88 ? -3.642 15.566 12.684 1.00 0.00 ? ? ? ? ? 88 LEU A N 14 ATOM 31209 C CA . LEU A 1 88 ? -2.553 15.843 11.762 1.00 0.00 ? ? ? ? ? 88 LEU A CA 14 ATOM 31210 C C . LEU A 1 88 ? -3.051 15.672 10.325 1.00 0.00 ? ? ? ? ? 88 LEU A C 14 ATOM 31211 O O . LEU A 1 88 ? -4.255 15.597 10.087 1.00 0.00 ? ? ? ? ? 88 LEU A O 14 ATOM 31212 C CB . LEU A 1 88 ? -1.335 14.981 12.097 1.00 0.00 ? ? ? ? ? 88 LEU A CB 14 ATOM 31213 C CG . LEU A 1 88 ? -1.535 13.468 11.994 1.00 0.00 ? ? ? ? ? 88 LEU A CG 14 ATOM 31214 C CD1 . LEU A 1 88 ? -1.708 13.036 10.537 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 14 ATOM 31215 C CD2 . LEU A 1 88 ? -0.395 12.716 12.684 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 14 ATOM 31216 H H . LEU A 1 88 ? -3.794 14.598 12.879 1.00 0.00 ? ? ? ? ? 88 LEU A H 14 ATOM 31217 H HA . LEU A 1 88 ? -2.261 16.884 11.905 1.00 0.00 ? ? ? ? ? 88 LEU A HA 14 ATOM 31218 H HB2 . LEU A 1 88 ? -0.519 15.266 11.433 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 14 ATOM 31219 H HB3 . LEU A 1 88 ? -1.016 15.217 13.113 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 14 ATOM 31220 H HG . LEU A 1 88 ? -2.455 13.208 12.518 1.00 0.00 ? ? ? ? ? 88 LEU A HG 14 ATOM 31221 H HD11 . LEU A 1 88 ? -2.724 13.258 10.210 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 14 ATOM 31222 H HD12 . LEU A 1 88 ? -0.999 13.577 9.911 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 14 ATOM 31223 H HD13 . LEU A 1 88 ? -1.525 11.965 10.451 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 14 ATOM 31224 H HD21 . LEU A 1 88 ? -0.003 13.320 13.502 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 14 ATOM 31225 H HD22 . LEU A 1 88 ? -0.769 11.770 13.077 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 14 ATOM 31226 H HD23 . LEU A 1 88 ? 0.400 12.521 11.963 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 14 ATOM 31227 N N . THR A 1 89 ? -2.099 15.616 9.406 1.00 0.00 ? ? ? ? ? 89 THR A N 14 ATOM 31228 C CA . THR A 1 89 ? -2.426 15.455 7.999 1.00 0.00 ? ? ? ? ? 89 THR A CA 14 ATOM 31229 C C . THR A 1 89 ? -1.326 14.669 7.283 1.00 0.00 ? ? ? ? ? 89 THR A C 14 ATOM 31230 O O . THR A 1 89 ? -0.288 14.369 7.871 1.00 0.00 ? ? ? ? ? 89 THR A O 14 ATOM 31231 C CB . THR A 1 89 ? -2.663 16.845 7.407 1.00 0.00 ? ? ? ? ? 89 THR A CB 14 ATOM 31232 O OG1 . THR A 1 89 ? -2.605 16.637 5.998 1.00 0.00 ? ? ? ? ? 89 THR A OG1 14 ATOM 31233 C CG2 . THR A 1 89 ? -1.507 17.807 7.689 1.00 0.00 ? ? ? ? ? 89 THR A CG2 14 ATOM 31234 H H . THR A 1 89 ? -1.122 15.677 9.608 1.00 0.00 ? ? ? ? ? 89 THR A H 14 ATOM 31235 H HA . THR A 1 89 ? -3.340 14.866 7.924 1.00 0.00 ? ? ? ? ? 89 THR A HA 14 ATOM 31236 H HB . THR A 1 89 ? -3.609 17.260 7.755 1.00 0.00 ? ? ? ? ? 89 THR A HB 14 ATOM 31237 H HG1 . THR A 1 89 ? -3.285 17.210 5.540 1.00 0.00 ? ? ? ? ? 89 THR A HG1 14 ATOM 31238 H HG21 . THR A 1 89 ? -1.850 18.834 7.561 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 14 ATOM 31239 H HG22 . THR A 1 89 ? -1.158 17.665 8.712 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 14 ATOM 31240 H HG23 . THR A 1 89 ? -0.690 17.608 6.995 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 14 ATOM 31241 N N . VAL A 1 90 ? -1.590 14.357 6.022 1.00 0.00 ? ? ? ? ? 90 VAL A N 14 ATOM 31242 C CA . VAL A 1 90 ? -0.636 13.612 5.220 1.00 0.00 ? ? ? ? ? 90 VAL A CA 14 ATOM 31243 C C . VAL A 1 90 ? 0.509 14.539 4.805 1.00 0.00 ? ? ? ? ? 90 VAL A C 14 ATOM 31244 O O . VAL A 1 90 ? 0.299 15.497 4.064 1.00 0.00 ? ? ? ? ? 90 VAL A O 14 ATOM 31245 C CB . VAL A 1 90 ? -1.345 12.969 4.026 1.00 0.00 ? ? ? ? ? 90 VAL A CB 14 ATOM 31246 C CG1 . VAL A 1 90 ? -0.352 12.215 3.139 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 14 ATOM 31247 C CG2 . VAL A 1 90 ? -2.474 12.047 4.492 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 14 ATOM 31248 H H . VAL A 1 90 ? -2.437 14.605 5.551 1.00 0.00 ? ? ? ? ? 90 VAL A H 14 ATOM 31249 H HA . VAL A 1 90 ? -0.233 12.814 5.843 1.00 0.00 ? ? ? ? ? 90 VAL A HA 14 ATOM 31250 H HB . VAL A 1 90 ? -1.789 13.766 3.430 1.00 0.00 ? ? ? ? ? 90 VAL A HB 14 ATOM 31251 H HG11 . VAL A 1 90 ? -0.476 11.142 3.286 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 14 ATOM 31252 H HG12 . VAL A 1 90 ? -0.538 12.463 2.094 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 14 ATOM 31253 H HG13 . VAL A 1 90 ? 0.664 12.503 3.406 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 14 ATOM 31254 H HG21 . VAL A 1 90 ? -3.341 12.179 3.845 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 14 ATOM 31255 H HG22 . VAL A 1 90 ? -2.140 11.010 4.444 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 14 ATOM 31256 H HG23 . VAL A 1 90 ? -2.745 12.294 5.518 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 14 ATOM 31257 N N . SER A 1 91 ? 1.695 14.220 5.303 1.00 0.00 ? ? ? ? ? 91 SER A N 14 ATOM 31258 C CA . SER A 1 91 ? 2.874 15.012 4.994 1.00 0.00 ? ? ? ? ? 91 SER A CA 14 ATOM 31259 C C . SER A 1 91 ? 3.383 14.668 3.593 1.00 0.00 ? ? ? ? ? 91 SER A C 14 ATOM 31260 O O . SER A 1 91 ? 2.648 14.105 2.782 1.00 0.00 ? ? ? ? ? 91 SER A O 14 ATOM 31261 C CB . SER A 1 91 ? 3.976 14.786 6.030 1.00 0.00 ? ? ? ? ? 91 SER A CB 14 ATOM 31262 O OG . SER A 1 91 ? 4.648 15.996 6.368 1.00 0.00 ? ? ? ? ? 91 SER A OG 14 ATOM 31263 H H . SER A 1 91 ? 1.857 13.439 5.906 1.00 0.00 ? ? ? ? ? 91 SER A H 14 ATOM 31264 H HA . SER A 1 91 ? 2.543 16.050 5.037 1.00 0.00 ? ? ? ? ? 91 SER A HA 14 ATOM 31265 H HB2 . SER A 1 91 ? 3.544 14.348 6.930 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 14 ATOM 31266 H HB3 . SER A 1 91 ? 4.698 14.067 5.640 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 14 ATOM 31267 H HG . SER A 1 91 ? 4.033 16.598 6.876 1.00 0.00 ? ? ? ? ? 91 SER A HG 14 ATOM 31268 N N . ALA A 1 92 ? 4.637 15.020 3.351 1.00 0.00 ? ? ? ? ? 92 ALA A N 14 ATOM 31269 C CA . ALA A 1 92 ? 5.253 14.756 2.061 1.00 0.00 ? ? ? ? ? 92 ALA A CA 14 ATOM 31270 C C . ALA A 1 92 ? 6.428 13.795 2.250 1.00 0.00 ? ? ? ? ? 92 ALA A C 14 ATOM 31271 O O . ALA A 1 92 ? 6.575 12.833 1.498 1.00 0.00 ? ? ? ? ? 92 ALA A O 14 ATOM 31272 C CB . ALA A 1 92 ? 5.678 16.077 1.418 1.00 0.00 ? ? ? ? ? 92 ALA A CB 14 ATOM 31273 H H . ALA A 1 92 ? 5.227 15.478 4.015 1.00 0.00 ? ? ? ? ? 92 ALA A H 14 ATOM 31274 H HA . ALA A 1 92 ? 4.504 14.281 1.427 1.00 0.00 ? ? ? ? ? 92 ALA A HA 14 ATOM 31275 H HB1 . ALA A 1 92 ? 5.319 16.909 2.024 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 14 ATOM 31276 H HB2 . ALA A 1 92 ? 6.765 16.117 1.353 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 14 ATOM 31277 H HB3 . ALA A 1 92 ? 5.251 16.147 0.417 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 14 ATOM 31278 N N . GLN A 1 93 ? 7.235 14.088 3.259 1.00 0.00 ? ? ? ? ? 93 GLN A N 14 ATOM 31279 C CA . GLN A 1 93 ? 8.393 13.262 3.557 1.00 0.00 ? ? ? ? ? 93 GLN A CA 14 ATOM 31280 C C . GLN A 1 93 ? 7.949 11.896 4.083 1.00 0.00 ? ? ? ? ? 93 GLN A C 14 ATOM 31281 O O . GLN A 1 93 ? 8.765 10.988 4.229 1.00 0.00 ? ? ? ? ? 93 GLN A O 14 ATOM 31282 C CB . GLN A 1 93 ? 9.322 13.958 4.553 1.00 0.00 ? ? ? ? ? 93 GLN A CB 14 ATOM 31283 C CG . GLN A 1 93 ? 8.571 14.333 5.833 1.00 0.00 ? ? ? ? ? 93 GLN A CG 14 ATOM 31284 C CD . GLN A 1 93 ? 9.547 14.702 6.952 1.00 0.00 ? ? ? ? ? 93 GLN A CD 14 ATOM 31285 O OE1 . GLN A 1 93 ? 10.638 14.167 7.062 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 14 ATOM 31286 N NE2 . GLN A 1 93 ? 9.095 15.645 7.774 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 14 ATOM 31287 H H . GLN A 1 93 ? 7.108 14.873 3.867 1.00 0.00 ? ? ? ? ? 93 GLN A H 14 ATOM 31288 H HA . GLN A 1 93 ? 8.914 13.141 2.607 1.00 0.00 ? ? ? ? ? 93 GLN A HA 14 ATOM 31289 H HB2 . GLN A 1 93 ? 10.158 13.302 4.796 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 14 ATOM 31290 H HB3 . GLN A 1 93 ? 9.743 14.855 4.098 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 14 ATOM 31291 H HG2 . GLN A 1 93 ? 7.904 15.172 5.635 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 14 ATOM 31292 H HG3 . GLN A 1 93 ? 7.948 13.497 6.150 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 14 ATOM 31293 H HE21 . GLN A 1 93 ? 8.189 16.044 7.628 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 14 ATOM 31294 H HE22 . GLN A 1 93 ? 9.660 15.955 8.539 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 14 ATOM 31295 N N . ASP A 1 94 ? 6.656 11.793 4.354 1.00 0.00 ? ? ? ? ? 94 ASP A N 14 ATOM 31296 C CA . ASP A 1 94 ? 6.094 10.553 4.861 1.00 0.00 ? ? ? ? ? 94 ASP A CA 14 ATOM 31297 C C . ASP A 1 94 ? 6.158 9.485 3.768 1.00 0.00 ? ? ? ? ? 94 ASP A C 14 ATOM 31298 O O . ASP A 1 94 ? 5.549 9.637 2.710 1.00 0.00 ? ? ? ? ? 94 ASP A O 14 ATOM 31299 C CB . ASP A 1 94 ? 4.628 10.735 5.259 1.00 0.00 ? ? ? ? ? 94 ASP A CB 14 ATOM 31300 C CG . ASP A 1 94 ? 3.768 11.481 4.237 1.00 0.00 ? ? ? ? ? 94 ASP A CG 14 ATOM 31301 O OD1 . ASP A 1 94 ? 2.635 11.852 4.612 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 14 ATOM 31302 O OD2 . ASP A 1 94 ? 4.263 11.663 3.104 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 14 ATOM 31303 H H . ASP A 1 94 ? 5.998 12.537 4.233 1.00 0.00 ? ? ? ? ? 94 ASP A H 14 ATOM 31304 H HA . ASP A 1 94 ? 6.700 10.298 5.730 1.00 0.00 ? ? ? ? ? 94 ASP A HA 14 ATOM 31305 H HB2 . ASP A 1 94 ? 4.189 9.753 5.433 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 14 ATOM 31306 H HB3 . ASP A 1 94 ? 4.588 11.273 6.206 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 14 ATOM 31307 N N . ARG A 1 95 ? 6.900 8.427 4.061 1.00 0.00 ? ? ? ? ? 95 ARG A N 14 ATOM 31308 C CA . ARG A 1 95 ? 7.051 7.334 3.117 1.00 0.00 ? ? ? ? ? 95 ARG A CA 14 ATOM 31309 C C . ARG A 1 95 ? 6.488 6.040 3.708 1.00 0.00 ? ? ? ? ? 95 ARG A C 14 ATOM 31310 O O . ARG A 1 95 ? 6.592 5.806 4.911 1.00 0.00 ? ? ? ? ? 95 ARG A O 14 ATOM 31311 C CB . ARG A 1 95 ? 8.521 7.122 2.750 1.00 0.00 ? ? ? ? ? 95 ARG A CB 14 ATOM 31312 C CG . ARG A 1 95 ? 8.662 6.108 1.613 1.00 0.00 ? ? ? ? ? 95 ARG A CG 14 ATOM 31313 C CD . ARG A 1 95 ? 8.985 6.808 0.291 1.00 0.00 ? ? ? ? ? 95 ARG A CD 14 ATOM 31314 N NE . ARG A 1 95 ? 10.382 7.294 0.304 1.00 0.00 ? ? ? ? ? 95 ARG A NE 14 ATOM 31315 C CZ . ARG A 1 95 ? 11.018 7.780 -0.771 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 14 ATOM 31316 N NH1 . ARG A 1 95 ? 10.386 7.846 -1.951 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 14 ATOM 31317 N NH2 . ARG A 1 95 ? 12.287 8.198 -0.667 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 14 ATOM 31318 H H . ARG A 1 95 ? 7.392 8.311 4.924 1.00 0.00 ? ? ? ? ? 95 ARG A H 14 ATOM 31319 H HA . ARG A 1 95 ? 6.484 7.643 2.239 1.00 0.00 ? ? ? ? ? 95 ARG A HA 14 ATOM 31320 H HB2 . ARG A 1 95 ? 8.966 8.071 2.453 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 14 ATOM 31321 H HB3 . ARG A 1 95 ? 9.071 6.772 3.624 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 14 ATOM 31322 H HG2 . ARG A 1 95 ? 9.451 5.395 1.853 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 14 ATOM 31323 H HG3 . ARG A 1 95 ? 7.738 5.539 1.512 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 14 ATOM 31324 H HD2 . ARG A 1 95 ? 8.838 6.119 -0.540 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 14 ATOM 31325 H HD3 . ARG A 1 95 ? 8.302 7.643 0.137 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 14 ATOM 31326 H HE . ARG A 1 95 ? 10.884 7.258 1.168 1.00 0.00 ? ? ? ? ? 95 ARG A HE 14 ATOM 31327 H HH11 . ARG A 1 95 ? 9.439 7.534 -2.029 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 14 ATOM 31328 H HH12 . ARG A 1 95 ? 10.861 8.209 -2.753 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 14 ATOM 31329 H HH21 . ARG A 1 95 ? 12.759 8.148 0.213 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 14 ATOM 31330 H HH22 . ARG A 1 95 ? 12.762 8.560 -1.469 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 14 ATOM 31331 N N . PHE A 1 96 ? 5.904 5.233 2.835 1.00 0.00 ? ? ? ? ? 96 PHE A N 14 ATOM 31332 C CA . PHE A 1 96 ? 5.325 3.968 3.255 1.00 0.00 ? ? ? ? ? 96 PHE A CA 14 ATOM 31333 C C . PHE A 1 96 ? 6.133 2.787 2.713 1.00 0.00 ? ? ? ? ? 96 PHE A C 14 ATOM 31334 O O . PHE A 1 96 ? 6.800 2.906 1.686 1.00 0.00 ? ? ? ? ? 96 PHE A O 14 ATOM 31335 C CB . PHE A 1 96 ? 3.910 3.910 2.677 1.00 0.00 ? ? ? ? ? 96 PHE A CB 14 ATOM 31336 C CG . PHE A 1 96 ? 2.853 4.593 3.548 1.00 0.00 ? ? ? ? ? 96 PHE A CG 14 ATOM 31337 C CD1 . PHE A 1 96 ? 2.160 3.869 4.468 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 14 ATOM 31338 C CD2 . PHE A 1 96 ? 2.606 5.922 3.402 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 14 ATOM 31339 C CE1 . PHE A 1 96 ? 1.179 4.503 5.277 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 14 ATOM 31340 C CE2 . PHE A 1 96 ? 1.626 6.555 4.211 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 14 ATOM 31341 C CZ . PHE A 1 96 ? 0.933 5.832 5.131 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 14 ATOM 31342 H H . PHE A 1 96 ? 5.824 5.430 1.858 1.00 0.00 ? ? ? ? ? 96 PHE A H 14 ATOM 31343 H HA . PHE A 1 96 ? 5.344 3.950 4.345 1.00 0.00 ? ? ? ? ? 96 PHE A HA 14 ATOM 31344 H HB2 . PHE A 1 96 ? 3.911 4.378 1.692 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 14 ATOM 31345 H HB3 . PHE A 1 96 ? 3.629 2.867 2.534 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 14 ATOM 31346 H HD1 . PHE A 1 96 ? 2.357 2.804 4.585 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 14 ATOM 31347 H HD2 . PHE A 1 96 ? 3.162 6.502 2.665 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 14 ATOM 31348 H HE1 . PHE A 1 96 ? 0.624 3.923 6.014 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 14 ATOM 31349 H HE2 . PHE A 1 96 ? 1.428 7.621 4.094 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 14 ATOM 31350 H HZ . PHE A 1 96 ? 0.180 6.318 5.751 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 14 ATOM 31351 N N . LEU A 1 97 ? 6.047 1.675 3.428 1.00 0.00 ? ? ? ? ? 97 LEU A N 14 ATOM 31352 C CA . LEU A 1 97 ? 6.762 0.474 3.032 1.00 0.00 ? ? ? ? ? 97 LEU A CA 14 ATOM 31353 C C . LEU A 1 97 ? 5.849 -0.741 3.212 1.00 0.00 ? ? ? ? ? 97 LEU A C 14 ATOM 31354 O O . LEU A 1 97 ? 5.134 -0.842 4.208 1.00 0.00 ? ? ? ? ? 97 LEU A O 14 ATOM 31355 C CB . LEU A 1 97 ? 8.087 0.365 3.789 1.00 0.00 ? ? ? ? ? 97 LEU A CB 14 ATOM 31356 C CG . LEU A 1 97 ? 8.839 -0.959 3.638 1.00 0.00 ? ? ? ? ? 97 LEU A CG 14 ATOM 31357 C CD1 . LEU A 1 97 ? 9.019 -1.323 2.163 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 14 ATOM 31358 C CD2 . LEU A 1 97 ? 10.173 -0.921 4.386 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 14 ATOM 31359 H H . LEU A 1 97 ? 5.503 1.587 4.262 1.00 0.00 ? ? ? ? ? 97 LEU A H 14 ATOM 31360 H HA . LEU A 1 97 ? 7.003 0.571 1.973 1.00 0.00 ? ? ? ? ? 97 LEU A HA 14 ATOM 31361 H HB2 . LEU A 1 97 ? 8.741 1.171 3.456 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 14 ATOM 31362 H HB3 . LEU A 1 97 ? 7.892 0.531 4.849 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 14 ATOM 31363 H HG . LEU A 1 97 ? 8.238 -1.747 4.093 1.00 0.00 ? ? ? ? ? 97 LEU A HG 14 ATOM 31364 H HD11 . LEU A 1 97 ? 10.075 -1.497 1.958 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 14 ATOM 31365 H HD12 . LEU A 1 97 ? 8.451 -2.226 1.940 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 14 ATOM 31366 H HD13 . LEU A 1 97 ? 8.658 -0.504 1.541 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 14 ATOM 31367 H HD21 . LEU A 1 97 ? 10.927 -1.458 3.811 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 14 ATOM 31368 H HD22 . LEU A 1 97 ? 10.486 0.115 4.517 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 14 ATOM 31369 H HD23 . LEU A 1 97 ? 10.057 -1.392 5.362 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 14 ATOM 31370 N N . ILE A 1 98 ? 5.903 -1.632 2.233 1.00 0.00 ? ? ? ? ? 98 ILE A N 14 ATOM 31371 C CA . ILE A 1 98 ? 5.090 -2.835 2.271 1.00 0.00 ? ? ? ? ? 98 ILE A CA 14 ATOM 31372 C C . ILE A 1 98 ? 5.982 -4.056 2.036 1.00 0.00 ? ? ? ? ? 98 ILE A C 14 ATOM 31373 O O . ILE A 1 98 ? 6.609 -4.178 0.985 1.00 0.00 ? ? ? ? ? 98 ILE A O 14 ATOM 31374 C CB . ILE A 1 98 ? 3.925 -2.726 1.285 1.00 0.00 ? ? ? ? ? 98 ILE A CB 14 ATOM 31375 C CG1 . ILE A 1 98 ? 2.838 -1.792 1.821 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 14 ATOM 31376 C CG2 . ILE A 1 98 ? 3.371 -4.109 0.936 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 14 ATOM 31377 C CD1 . ILE A 1 98 ? 2.443 -0.751 0.772 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 14 ATOM 31378 H H . ILE A 1 98 ? 6.487 -1.542 1.427 1.00 0.00 ? ? ? ? ? 98 ILE A H 14 ATOM 31379 H HA . ILE A 1 98 ? 4.661 -2.908 3.270 1.00 0.00 ? ? ? ? ? 98 ILE A HA 14 ATOM 31380 H HB . ILE A 1 98 ? 4.300 -2.287 0.361 1.00 0.00 ? ? ? ? ? 98 ILE A HB 14 ATOM 31381 H HG12 . ILE A 1 98 ? 1.963 -2.374 2.109 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 14 ATOM 31382 H HG13 . ILE A 1 98 ? 3.197 -1.290 2.720 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 14 ATOM 31383 H HG21 . ILE A 1 98 ? 2.478 -3.998 0.321 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 14 ATOM 31384 H HG22 . ILE A 1 98 ? 4.123 -4.673 0.385 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 14 ATOM 31385 H HG23 . ILE A 1 98 ? 3.117 -4.641 1.853 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 14 ATOM 31386 H HD11 . ILE A 1 98 ? 1.522 -1.063 0.280 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 14 ATOM 31387 H HD12 . ILE A 1 98 ? 2.288 0.213 1.256 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 14 ATOM 31388 H HD13 . ILE A 1 98 ? 3.238 -0.662 0.031 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 14 ATOM 31389 N N . MET A 1 99 ? 6.010 -4.929 3.033 1.00 0.00 ? ? ? ? ? 99 MET A N 14 ATOM 31390 C CA . MET A 1 99 ? 6.815 -6.136 2.948 1.00 0.00 ? ? ? ? ? 99 MET A CA 14 ATOM 31391 C C . MET A 1 99 ? 5.968 -7.329 2.500 1.00 0.00 ? ? ? ? ? 99 MET A C 14 ATOM 31392 O O . MET A 1 99 ? 4.749 -7.325 2.663 1.00 0.00 ? ? ? ? ? 99 MET A O 14 ATOM 31393 C CB . MET A 1 99 ? 7.435 -6.433 4.315 1.00 0.00 ? ? ? ? ? 99 MET A CB 14 ATOM 31394 C CG . MET A 1 99 ? 8.537 -5.426 4.648 1.00 0.00 ? ? ? ? ? 99 MET A CG 14 ATOM 31395 S SD . MET A 1 99 ? 9.743 -6.176 5.728 1.00 0.00 ? ? ? ? ? 99 MET A SD 14 ATOM 31396 C CE . MET A 1 99 ? 8.660 -6.897 6.950 1.00 0.00 ? ? ? ? ? 99 MET A CE 14 ATOM 31397 H H . MET A 1 99 ? 5.497 -4.822 3.884 1.00 0.00 ? ? ? ? ? 99 MET A H 14 ATOM 31398 H HA . MET A 1 99 ? 7.581 -5.925 2.202 1.00 0.00 ? ? ? ? ? 99 MET A HA 14 ATOM 31399 H HB2 . MET A 1 99 ? 6.662 -6.400 5.083 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 14 ATOM 31400 H HB3 . MET A 1 99 ? 7.846 -7.442 4.319 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 14 ATOM 31401 H HG2 . MET A 1 99 ? 9.019 -5.085 3.732 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 14 ATOM 31402 H HG3 . MET A 1 99 ? 8.105 -4.547 5.127 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 14 ATOM 31403 H HE1 . MET A 1 99 ? 9.216 -7.620 7.547 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 14 ATOM 31404 H HE2 . MET A 1 99 ? 8.271 -6.112 7.599 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 14 ATOM 31405 H HE3 . MET A 1 99 ? 7.832 -7.399 6.450 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 14 ATOM 31406 N N . ALA A 1 100 ? 6.649 -8.321 1.945 1.00 0.00 ? ? ? ? ? 100 ALA A N 14 ATOM 31407 C CA . ALA A 1 100 ? 5.974 -9.518 1.473 1.00 0.00 ? ? ? ? ? 100 ALA A CA 14 ATOM 31408 C C . ALA A 1 100 ? 6.999 -10.642 1.302 1.00 0.00 ? ? ? ? ? 100 ALA A C 14 ATOM 31409 O O . ALA A 1 100 ? 7.920 -10.530 0.494 1.00 0.00 ? ? ? ? ? 100 ALA A O 14 ATOM 31410 C CB . ALA A 1 100 ? 5.229 -9.206 0.173 1.00 0.00 ? ? ? ? ? 100 ALA A CB 14 ATOM 31411 H H . ALA A 1 100 ? 7.640 -8.316 1.817 1.00 0.00 ? ? ? ? ? 100 ALA A H 14 ATOM 31412 H HA . ALA A 1 100 ? 5.249 -9.812 2.232 1.00 0.00 ? ? ? ? ? 100 ALA A HA 14 ATOM 31413 H HB1 . ALA A 1 100 ? 4.166 -9.088 0.383 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 14 ATOM 31414 H HB2 . ALA A 1 100 ? 5.619 -8.283 -0.256 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 14 ATOM 31415 H HB3 . ALA A 1 100 ? 5.372 -10.024 -0.533 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 14 ATOM 31416 N N . ALA A 1 101 ? 6.805 -11.699 2.076 1.00 0.00 ? ? ? ? ? 101 ALA A N 14 ATOM 31417 C CA . ALA A 1 101 ? 7.700 -12.842 2.021 1.00 0.00 ? ? ? ? ? 101 ALA A CA 14 ATOM 31418 C C . ALA A 1 101 ? 6.882 -14.115 1.793 1.00 0.00 ? ? ? ? ? 101 ALA A C 14 ATOM 31419 O O . ALA A 1 101 ? 5.842 -14.309 2.420 1.00 0.00 ? ? ? ? ? 101 ALA A O 14 ATOM 31420 C CB . ALA A 1 101 ? 8.529 -12.904 3.305 1.00 0.00 ? ? ? ? ? 101 ALA A CB 14 ATOM 31421 H H . ALA A 1 101 ? 6.053 -11.783 2.731 1.00 0.00 ? ? ? ? ? 101 ALA A H 14 ATOM 31422 H HA . ALA A 1 101 ? 8.373 -12.696 1.175 1.00 0.00 ? ? ? ? ? 101 ALA A HA 14 ATOM 31423 H HB1 . ALA A 1 101 ? 8.570 -13.933 3.662 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 14 ATOM 31424 H HB2 . ALA A 1 101 ? 9.540 -12.550 3.102 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 14 ATOM 31425 H HB3 . ALA A 1 101 ? 8.069 -12.273 4.065 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 14 ATOM 31426 N N . GLU A 1 102 ? 7.384 -14.949 0.894 1.00 0.00 ? ? ? ? ? 102 GLU A N 14 ATOM 31427 C CA . GLU A 1 102 ? 6.713 -16.198 0.575 1.00 0.00 ? ? ? ? ? 102 GLU A CA 14 ATOM 31428 C C . GLU A 1 102 ? 6.917 -17.213 1.702 1.00 0.00 ? ? ? ? ? 102 GLU A C 14 ATOM 31429 O O . GLU A 1 102 ? 8.050 -17.540 2.049 1.00 0.00 ? ? ? ? ? 102 GLU A O 14 ATOM 31430 C CB . GLU A 1 102 ? 7.202 -16.758 -0.762 1.00 0.00 ? ? ? ? ? 102 GLU A CB 14 ATOM 31431 C CG . GLU A 1 102 ? 6.031 -17.277 -1.600 1.00 0.00 ? ? ? ? ? 102 GLU A CG 14 ATOM 31432 C CD . GLU A 1 102 ? 6.518 -18.244 -2.681 1.00 0.00 ? ? ? ? ? 102 GLU A CD 14 ATOM 31433 O OE1 . GLU A 1 102 ? 7.695 -18.107 -3.078 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 14 ATOM 31434 O OE2 . GLU A 1 102 ? 5.701 -19.100 -3.086 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 14 ATOM 31435 H H . GLU A 1 102 ? 8.230 -14.784 0.388 1.00 0.00 ? ? ? ? ? 102 GLU A H 14 ATOM 31436 H HA . GLU A 1 102 ? 5.655 -15.946 0.492 1.00 0.00 ? ? ? ? ? 102 GLU A HA 14 ATOM 31437 H HB2 . GLU A 1 102 ? 7.732 -15.982 -1.313 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 14 ATOM 31438 H HB3 . GLU A 1 102 ? 7.912 -17.565 -0.584 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 14 ATOM 31439 H HG2 . GLU A 1 102 ? 5.312 -17.780 -0.954 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 14 ATOM 31440 H HG3 . GLU A 1 102 ? 5.512 -16.439 -2.064 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 14 ATOM 31441 N N . MET A 1 103 ? 5.802 -17.682 2.242 1.00 0.00 ? ? ? ? ? 103 MET A N 14 ATOM 31442 C CA . MET A 1 103 ? 5.844 -18.652 3.323 1.00 0.00 ? ? ? ? ? 103 MET A CA 14 ATOM 31443 C C . MET A 1 103 ? 5.782 -20.081 2.779 1.00 0.00 ? ? ? ? ? 103 MET A C 14 ATOM 31444 O O . MET A 1 103 ? 5.538 -20.287 1.591 1.00 0.00 ? ? ? ? ? 103 MET A O 14 ATOM 31445 C CB . MET A 1 103 ? 4.666 -18.414 4.270 1.00 0.00 ? ? ? ? ? 103 MET A CB 14 ATOM 31446 C CG . MET A 1 103 ? 4.902 -17.176 5.137 1.00 0.00 ? ? ? ? ? 103 MET A CG 14 ATOM 31447 S SD . MET A 1 103 ? 3.410 -16.760 6.025 1.00 0.00 ? ? ? ? ? 103 MET A SD 14 ATOM 31448 C CE . MET A 1 103 ? 3.911 -17.181 7.686 1.00 0.00 ? ? ? ? ? 103 MET A CE 14 ATOM 31449 H H . MET A 1 103 ? 4.883 -17.410 1.954 1.00 0.00 ? ? ? ? ? 103 MET A H 14 ATOM 31450 H HA . MET A 1 103 ? 6.797 -18.489 3.826 1.00 0.00 ? ? ? ? ? 103 MET A HA 14 ATOM 31451 H HB2 . MET A 1 103 ? 3.750 -18.289 3.692 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 14 ATOM 31452 H HB3 . MET A 1 103 ? 4.525 -19.287 4.907 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 14 ATOM 31453 H HG2 . MET A 1 103 ? 5.713 -17.364 5.840 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 14 ATOM 31454 H HG3 . MET A 1 103 ? 5.209 -16.337 4.513 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 14 ATOM 31455 H HE1 . MET A 1 103 ? 4.568 -16.402 8.076 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 14 ATOM 31456 H HE2 . MET A 1 103 ? 3.030 -17.264 8.322 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 14 ATOM 31457 H HE3 . MET A 1 103 ? 4.443 -18.132 7.676 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 14 ATOM 31458 N N . GLU A 1 104 ? 6.006 -21.031 3.675 1.00 0.00 ? ? ? ? ? 104 GLU A N 14 ATOM 31459 C CA . GLU A 1 104 ? 5.978 -22.435 3.299 1.00 0.00 ? ? ? ? ? 104 GLU A CA 14 ATOM 31460 C C . GLU A 1 104 ? 4.538 -22.891 3.055 1.00 0.00 ? ? ? ? ? 104 GLU A C 14 ATOM 31461 O O . GLU A 1 104 ? 3.712 -22.118 2.571 1.00 0.00 ? ? ? ? ? 104 GLU A O 14 ATOM 31462 C CB . GLU A 1 104 ? 6.654 -23.301 4.365 1.00 0.00 ? ? ? ? ? 104 GLU A CB 14 ATOM 31463 C CG . GLU A 1 104 ? 7.955 -22.658 4.849 1.00 0.00 ? ? ? ? ? 104 GLU A CG 14 ATOM 31464 C CD . GLU A 1 104 ? 8.812 -23.666 5.617 1.00 0.00 ? ? ? ? ? 104 GLU A CD 14 ATOM 31465 O OE1 . GLU A 1 104 ? 9.048 -23.413 6.818 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 14 ATOM 31466 O OE2 . GLU A 1 104 ? 9.213 -24.668 4.985 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 14 ATOM 31467 H H . GLU A 1 104 ? 6.203 -20.856 4.639 1.00 0.00 ? ? ? ? ? 104 GLU A H 14 ATOM 31468 H HA . GLU A 1 104 ? 6.549 -22.498 2.373 1.00 0.00 ? ? ? ? ? 104 GLU A HA 14 ATOM 31469 H HB2 . GLU A 1 104 ? 5.978 -23.440 5.208 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 14 ATOM 31470 H HB3 . GLU A 1 104 ? 6.863 -24.289 3.956 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 14 ATOM 31471 H HG2 . GLU A 1 104 ? 8.515 -22.274 3.996 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 14 ATOM 31472 H HG3 . GLU A 1 104 ? 7.728 -21.806 5.490 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 14 ATOM 31473 N N . GLN A 1 105 ? 4.281 -24.144 3.401 1.00 0.00 ? ? ? ? ? 105 GLN A N 14 ATOM 31474 C CA . GLN A 1 105 ? 2.955 -24.711 3.226 1.00 0.00 ? ? ? ? ? 105 GLN A CA 14 ATOM 31475 C C . GLN A 1 105 ? 2.074 -24.387 4.434 1.00 0.00 ? ? ? ? ? 105 GLN A C 14 ATOM 31476 O O . GLN A 1 105 ? 1.264 -23.463 4.385 1.00 0.00 ? ? ? ? ? 105 GLN A O 14 ATOM 31477 C CB . GLN A 1 105 ? 3.032 -26.222 2.993 1.00 0.00 ? ? ? ? ? 105 GLN A CB 14 ATOM 31478 C CG . GLN A 1 105 ? 3.385 -26.535 1.538 1.00 0.00 ? ? ? ? ? 105 GLN A CG 14 ATOM 31479 C CD . GLN A 1 105 ? 2.186 -27.132 0.799 1.00 0.00 ? ? ? ? ? 105 GLN A CD 14 ATOM 31480 O OE1 . GLN A 1 105 ? 1.728 -28.226 1.086 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 14 ATOM 31481 N NE2 . GLN A 1 105 ? 1.705 -26.355 -0.167 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 14 ATOM 31482 H H . GLN A 1 105 ? 4.958 -24.765 3.794 1.00 0.00 ? ? ? ? ? 105 GLN A H 14 ATOM 31483 H HA . GLN A 1 105 ? 2.551 -24.233 2.334 1.00 0.00 ? ? ? ? ? 105 GLN A HA 14 ATOM 31484 H HB2 . GLN A 1 105 ? 3.780 -26.657 3.655 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 14 ATOM 31485 H HB3 . GLN A 1 105 ? 2.076 -26.681 3.246 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 14 ATOM 31486 H HG2 . GLN A 1 105 ? 3.711 -25.625 1.035 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 14 ATOM 31487 H HG3 . GLN A 1 105 ? 4.221 -27.234 1.506 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 14 ATOM 31488 H HE21 . GLN A 1 105 ? 2.127 -25.467 -0.352 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 14 ATOM 31489 H HE22 . GLN A 1 105 ? 0.920 -26.658 -0.708 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 14 ATOM 31490 N N . SER A 1 106 ? 2.263 -25.164 5.490 1.00 0.00 ? ? ? ? ? 106 SER A N 14 ATOM 31491 C CA . SER A 1 106 ? 1.496 -24.971 6.708 1.00 0.00 ? ? ? ? ? 106 SER A CA 14 ATOM 31492 C C . SER A 1 106 ? 1.936 -23.682 7.405 1.00 0.00 ? ? ? ? ? 106 SER A C 14 ATOM 31493 O O . SER A 1 106 ? 3.087 -23.557 7.819 1.00 0.00 ? ? ? ? ? 106 SER A O 14 ATOM 31494 C CB . SER A 1 106 ? 1.653 -26.164 7.653 1.00 0.00 ? ? ? ? ? 106 SER A CB 14 ATOM 31495 O OG . SER A 1 106 ? 0.690 -27.182 7.392 1.00 0.00 ? ? ? ? ? 106 SER A OG 14 ATOM 31496 H H . SER A 1 106 ? 2.925 -25.914 5.521 1.00 0.00 ? ? ? ? ? 106 SER A H 14 ATOM 31497 H HA . SER A 1 106 ? 0.457 -24.897 6.387 1.00 0.00 ? ? ? ? ? 106 SER A HA 14 ATOM 31498 H HB2 . SER A 1 106 ? 2.655 -26.579 7.550 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 14 ATOM 31499 H HB3 . SER A 1 106 ? 1.552 -25.826 8.684 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 14 ATOM 31500 H HG . SER A 1 106 ? 0.421 -27.159 6.429 1.00 0.00 ? ? ? ? ? 106 SER A HG 14 ATOM 31501 N N . SER A 1 107 ? 0.996 -22.754 7.512 1.00 0.00 ? ? ? ? ? 107 SER A N 14 ATOM 31502 C CA . SER A 1 107 ? 1.272 -21.479 8.151 1.00 0.00 ? ? ? ? ? 107 SER A CA 14 ATOM 31503 C C . SER A 1 107 ? 0.060 -21.030 8.969 1.00 0.00 ? ? ? ? ? 107 SER A C 14 ATOM 31504 O O . SER A 1 107 ? -1.023 -20.828 8.422 1.00 0.00 ? ? ? ? ? 107 SER A O 14 ATOM 31505 C CB . SER A 1 107 ? 1.638 -20.412 7.117 1.00 0.00 ? ? ? ? ? 107 SER A CB 14 ATOM 31506 O OG . SER A 1 107 ? 2.701 -20.835 6.267 1.00 0.00 ? ? ? ? ? 107 SER A OG 14 ATOM 31507 H H . SER A 1 107 ? 0.062 -22.863 7.172 1.00 0.00 ? ? ? ? ? 107 SER A H 14 ATOM 31508 H HA . SER A 1 107 ? 2.127 -21.661 8.802 1.00 0.00 ? ? ? ? ? 107 SER A HA 14 ATOM 31509 H HB2 . SER A 1 107 ? 0.762 -20.178 6.512 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 14 ATOM 31510 H HB3 . SER A 1 107 ? 1.927 -19.495 7.629 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 14 ATOM 31511 H HG . SER A 1 107 ? 2.848 -20.162 5.542 1.00 0.00 ? ? ? ? ? 107 SER A HG 14 ATOM 31512 N N . GLY A 1 108 ? 0.282 -20.888 10.268 1.00 0.00 ? ? ? ? ? 108 GLY A N 14 ATOM 31513 C CA . GLY A 1 108 ? -0.778 -20.467 11.167 1.00 0.00 ? ? ? ? ? 108 GLY A CA 14 ATOM 31514 C C . GLY A 1 108 ? -1.213 -19.031 10.868 1.00 0.00 ? ? ? ? ? 108 GLY A C 14 ATOM 31515 O O . GLY A 1 108 ? -2.270 -18.592 11.320 1.00 0.00 ? ? ? ? ? 108 GLY A O 14 ATOM 31516 H H . GLY A 1 108 ? 1.166 -21.054 10.705 1.00 0.00 ? ? ? ? ? 108 GLY A H 14 ATOM 31517 H HA2 . GLY A 1 108 ? -1.632 -21.138 11.068 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 14 ATOM 31518 H HA3 . GLY A 1 108 ? -0.435 -20.539 12.199 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 14 ATOM 31519 N N . THR A 1 109 ? -0.377 -18.339 10.108 1.00 0.00 ? ? ? ? ? 109 THR A N 14 ATOM 31520 C CA . THR A 1 109 ? -0.662 -16.962 9.743 1.00 0.00 ? ? ? ? ? 109 THR A CA 14 ATOM 31521 C C . THR A 1 109 ? -1.242 -16.203 10.937 1.00 0.00 ? ? ? ? ? 109 THR A C 14 ATOM 31522 O O . THR A 1 109 ? -2.295 -15.576 10.828 1.00 0.00 ? ? ? ? ? 109 THR A O 14 ATOM 31523 C CB . THR A 1 109 ? -1.589 -16.978 8.525 1.00 0.00 ? ? ? ? ? 109 THR A CB 14 ATOM 31524 O OG1 . THR A 1 109 ? -2.695 -17.774 8.941 1.00 0.00 ? ? ? ? ? 109 THR A OG1 14 ATOM 31525 C CG2 . THR A 1 109 ? -0.994 -17.753 7.347 1.00 0.00 ? ? ? ? ? 109 THR A CG2 14 ATOM 31526 H H . THR A 1 109 ? 0.480 -18.704 9.744 1.00 0.00 ? ? ? ? ? 109 THR A H 14 ATOM 31527 H HA . THR A 1 109 ? 0.277 -16.475 9.479 1.00 0.00 ? ? ? ? ? 109 THR A HA 14 ATOM 31528 H HB . THR A 1 109 ? -1.858 -15.965 8.228 1.00 0.00 ? ? ? ? ? 109 THR A HB 14 ATOM 31529 H HG1 . THR A 1 109 ? -3.540 -17.242 8.880 1.00 0.00 ? ? ? ? ? 109 THR A HG1 14 ATOM 31530 H HG21 . THR A 1 109 ? 0.072 -17.538 7.272 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 14 ATOM 31531 H HG22 . THR A 1 109 ? -1.139 -18.822 7.506 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 14 ATOM 31532 H HG23 . THR A 1 109 ? -1.492 -17.452 6.426 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 14 ATOM 31533 N N . GLY A 1 110 ? -0.530 -16.284 12.052 1.00 0.00 ? ? ? ? ? 110 GLY A N 14 ATOM 31534 C CA . GLY A 1 110 ? -0.961 -15.612 13.266 1.00 0.00 ? ? ? ? ? 110 GLY A CA 14 ATOM 31535 C C . GLY A 1 110 ? 0.096 -14.615 13.746 1.00 0.00 ? ? ? ? ? 110 GLY A C 14 ATOM 31536 O O . GLY A 1 110 ? 1.047 -14.318 13.024 1.00 0.00 ? ? ? ? ? 110 GLY A O 14 ATOM 31537 H H . GLY A 1 110 ? 0.325 -16.796 12.133 1.00 0.00 ? ? ? ? ? 110 GLY A H 14 ATOM 31538 H HA2 . GLY A 1 110 ? -1.901 -15.092 13.084 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 14 ATOM 31539 H HA3 . GLY A 1 110 ? -1.151 -16.350 14.046 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 14 ATOM 31540 N N . PRO A 1 111 ? -0.112 -14.113 14.992 1.00 0.00 ? ? ? ? ? 111 PRO A N 14 ATOM 31541 C CA . PRO A 1 111 ? 0.812 -13.156 15.577 1.00 0.00 ? ? ? ? ? 111 PRO A CA 14 ATOM 31542 C C . PRO A 1 111 ? 2.101 -13.845 16.031 1.00 0.00 ? ? ? ? ? 111 PRO A C 14 ATOM 31543 O O . PRO A 1 111 ? 3.118 -13.187 16.244 1.00 0.00 ? ? ? ? ? 111 PRO A O 14 ATOM 31544 C CB . PRO A 1 111 ? 0.044 -12.518 16.723 1.00 0.00 ? ? ? ? ? 111 PRO A CB 14 ATOM 31545 C CG . PRO A 1 111 ? -1.107 -13.462 17.031 1.00 0.00 ? ? ? ? ? 111 PRO A CG 14 ATOM 31546 C CD . PRO A 1 111 ? -1.227 -14.442 15.875 1.00 0.00 ? ? ? ? ? 111 PRO A CD 14 ATOM 31547 H HA . PRO A 1 111 ? 1.089 -12.480 14.894 1.00 0.00 ? ? ? ? ? 111 PRO A HA 14 ATOM 31548 H HB2 . PRO A 1 111 ? 0.684 -12.384 17.595 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 14 ATOM 31549 H HB3 . PRO A 1 111 ? -0.325 -11.531 16.444 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 14 ATOM 31550 H HG2 . PRO A 1 111 ? -0.925 -13.993 17.965 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 14 ATOM 31551 H HG3 . PRO A 1 111 ? -2.035 -12.905 17.156 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 14 ATOM 31552 H HD2 . PRO A 1 111 ? -1.166 -15.474 16.223 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 14 ATOM 31553 H HD3 . PRO A 1 111 ? -2.183 -14.335 15.363 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 14 ATOM 31554 N N . ALA A 1 112 ? 2.015 -15.160 16.166 1.00 0.00 ? ? ? ? ? 112 ALA A N 14 ATOM 31555 C CA . ALA A 1 112 ? 3.162 -15.945 16.591 1.00 0.00 ? ? ? ? ? 112 ALA A CA 14 ATOM 31556 C C . ALA A 1 112 ? 3.933 -16.422 15.358 1.00 0.00 ? ? ? ? ? 112 ALA A C 14 ATOM 31557 O O . ALA A 1 112 ? 5.022 -15.926 15.073 1.00 0.00 ? ? ? ? ? 112 ALA A O 14 ATOM 31558 C CB . ALA A 1 112 ? 2.689 -17.105 17.468 1.00 0.00 ? ? ? ? ? 112 ALA A CB 14 ATOM 31559 H H . ALA A 1 112 ? 1.184 -15.687 15.990 1.00 0.00 ? ? ? ? ? 112 ALA A H 14 ATOM 31560 H HA . ALA A 1 112 ? 3.807 -15.296 17.184 1.00 0.00 ? ? ? ? ? 112 ALA A HA 14 ATOM 31561 H HB1 . ALA A 1 112 ? 3.535 -17.505 18.028 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 14 ATOM 31562 H HB2 . ALA A 1 112 ? 1.929 -16.749 18.163 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 14 ATOM 31563 H HB3 . ALA A 1 112 ? 2.268 -17.889 16.838 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 14 ATOM 31564 N N . GLU A 1 113 ? 3.337 -17.378 14.661 1.00 0.00 ? ? ? ? ? 113 GLU A N 14 ATOM 31565 C CA . GLU A 1 113 ? 3.955 -17.928 13.465 1.00 0.00 ? ? ? ? ? 113 GLU A CA 14 ATOM 31566 C C . GLU A 1 113 ? 4.652 -16.821 12.672 1.00 0.00 ? ? ? ? ? 113 GLU A C 14 ATOM 31567 O O . GLU A 1 113 ? 5.789 -16.990 12.232 1.00 0.00 ? ? ? ? ? 113 GLU A O 14 ATOM 31568 C CB . GLU A 1 113 ? 2.923 -18.655 12.601 1.00 0.00 ? ? ? ? ? 113 GLU A CB 14 ATOM 31569 C CG . GLU A 1 113 ? 2.607 -20.039 13.173 1.00 0.00 ? ? ? ? ? 113 GLU A CG 14 ATOM 31570 C CD . GLU A 1 113 ? 3.189 -21.144 12.288 1.00 0.00 ? ? ? ? ? 113 GLU A CD 14 ATOM 31571 O OE1 . GLU A 1 113 ? 4.291 -20.914 11.744 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 14 ATOM 31572 O OE2 . GLU A 1 113 ? 2.519 -22.193 12.175 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 14 ATOM 31573 H H . GLU A 1 113 ? 2.452 -17.776 14.900 1.00 0.00 ? ? ? ? ? 113 GLU A H 14 ATOM 31574 H HA . GLU A 1 113 ? 4.691 -18.647 13.824 1.00 0.00 ? ? ? ? ? 113 GLU A HA 14 ATOM 31575 H HB2 . GLU A 1 113 ? 2.009 -18.064 12.544 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 14 ATOM 31576 H HB3 . GLU A 1 113 ? 3.302 -18.756 11.584 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 14 ATOM 31577 H HG2 . GLU A 1 113 ? 3.015 -20.122 14.180 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 14 ATOM 31578 H HG3 . GLU A 1 113 ? 1.528 -20.165 13.254 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 14 ATOM 31579 N N . LEU A 1 114 ? 3.943 -15.714 12.513 1.00 0.00 ? ? ? ? ? 114 LEU A N 14 ATOM 31580 C CA . LEU A 1 114 ? 4.480 -14.580 11.780 1.00 0.00 ? ? ? ? ? 114 LEU A CA 14 ATOM 31581 C C . LEU A 1 114 ? 5.737 -14.069 12.487 1.00 0.00 ? ? ? ? ? 114 LEU A C 14 ATOM 31582 O O . LEU A 1 114 ? 6.836 -14.146 11.941 1.00 0.00 ? ? ? ? ? 114 LEU A O 14 ATOM 31583 C CB . LEU A 1 114 ? 3.405 -13.508 11.587 1.00 0.00 ? ? ? ? ? 114 LEU A CB 14 ATOM 31584 C CG . LEU A 1 114 ? 2.271 -13.862 10.622 1.00 0.00 ? ? ? ? ? 114 LEU A CG 14 ATOM 31585 C CD1 . LEU A 1 114 ? 1.238 -12.735 10.553 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 14 ATOM 31586 C CD2 . LEU A 1 114 ? 2.820 -14.222 9.240 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 14 ATOM 31587 H H . LEU A 1 114 ? 3.019 -15.584 12.873 1.00 0.00 ? ? ? ? ? 114 LEU A H 14 ATOM 31588 H HA . LEU A 1 114 ? 4.762 -14.935 10.789 1.00 0.00 ? ? ? ? ? 114 LEU A HA 14 ATOM 31589 H HB2 . LEU A 1 114 ? 2.969 -13.280 12.560 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 14 ATOM 31590 H HB3 . LEU A 1 114 ? 3.887 -12.598 11.232 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 14 ATOM 31591 H HG . LEU A 1 114 ? 1.759 -14.745 11.005 1.00 0.00 ? ? ? ? ? 114 LEU A HG 14 ATOM 31592 H HD11 . LEU A 1 114 ? 1.464 -12.086 9.707 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 14 ATOM 31593 H HD12 . LEU A 1 114 ? 0.243 -13.162 10.429 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 14 ATOM 31594 H HD13 . LEU A 1 114 ? 1.272 -12.155 11.476 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 14 ATOM 31595 H HD21 . LEU A 1 114 ? 1.991 -14.362 8.545 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 14 ATOM 31596 H HD22 . LEU A 1 114 ? 3.461 -13.416 8.882 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 14 ATOM 31597 H HD23 . LEU A 1 114 ? 3.398 -15.143 9.307 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 14 ATOM 31598 N N . SER A 1 115 ? 5.532 -13.560 13.693 1.00 0.00 ? ? ? ? ? 115 SER A N 14 ATOM 31599 C CA . SER A 1 115 ? 6.635 -13.037 14.482 1.00 0.00 ? ? ? ? ? 115 SER A CA 14 ATOM 31600 C C . SER A 1 115 ? 7.872 -13.918 14.300 1.00 0.00 ? ? ? ? ? 115 SER A C 14 ATOM 31601 O O . SER A 1 115 ? 8.992 -13.414 14.221 1.00 0.00 ? ? ? ? ? 115 SER A O 14 ATOM 31602 C CB . SER A 1 115 ? 6.260 -12.948 15.962 1.00 0.00 ? ? ? ? ? 115 SER A CB 14 ATOM 31603 O OG . SER A 1 115 ? 6.199 -11.599 16.417 1.00 0.00 ? ? ? ? ? 115 SER A OG 14 ATOM 31604 H H . SER A 1 115 ? 4.635 -13.501 14.131 1.00 0.00 ? ? ? ? ? 115 SER A H 14 ATOM 31605 H HA . SER A 1 115 ? 6.818 -12.035 14.093 1.00 0.00 ? ? ? ? ? 115 SER A HA 14 ATOM 31606 H HB2 . SER A 1 115 ? 5.295 -13.428 16.121 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 14 ATOM 31607 H HB3 . SER A 1 115 ? 6.991 -13.498 16.555 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 14 ATOM 31608 H HG . SER A 1 115 ? 7.025 -11.375 16.936 1.00 0.00 ? ? ? ? ? 115 SER A HG 14 ATOM 31609 N N . GLN A 1 116 ? 7.629 -15.219 14.238 1.00 0.00 ? ? ? ? ? 116 GLN A N 14 ATOM 31610 C CA . GLN A 1 116 ? 8.710 -16.175 14.067 1.00 0.00 ? ? ? ? ? 116 GLN A CA 14 ATOM 31611 C C . GLN A 1 116 ? 9.216 -16.151 12.624 1.00 0.00 ? ? ? ? ? 116 GLN A C 14 ATOM 31612 O O . GLN A 1 116 ? 10.411 -15.986 12.384 1.00 0.00 ? ? ? ? ? 116 GLN A O 14 ATOM 31613 C CB . GLN A 1 116 ? 8.265 -17.583 14.469 1.00 0.00 ? ? ? ? ? 116 GLN A CB 14 ATOM 31614 C CG . GLN A 1 116 ? 7.651 -17.585 15.870 1.00 0.00 ? ? ? ? ? 116 GLN A CG 14 ATOM 31615 C CD . GLN A 1 116 ? 8.443 -18.492 16.814 1.00 0.00 ? ? ? ? ? 116 GLN A CD 14 ATOM 31616 O OE1 . GLN A 1 116 ? 9.457 -18.112 17.377 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 14 ATOM 31617 N NE2 . GLN A 1 116 ? 7.925 -19.709 16.956 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 14 ATOM 31618 H H . GLN A 1 116 ? 6.716 -15.621 14.303 1.00 0.00 ? ? ? ? ? 116 GLN A H 14 ATOM 31619 H HA . GLN A 1 116 ? 9.499 -15.844 14.742 1.00 0.00 ? ? ? ? ? 116 GLN A HA 14 ATOM 31620 H HB2 . GLN A 1 116 ? 7.538 -17.958 13.748 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 14 ATOM 31621 H HB3 . GLN A 1 116 ? 9.119 -18.260 14.441 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 14 ATOM 31622 H HG2 . GLN A 1 116 ? 7.634 -16.570 16.265 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 14 ATOM 31623 H HG3 . GLN A 1 116 ? 6.617 -17.924 15.817 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 14 ATOM 31624 H HE21 . GLN A 1 116 ? 7.090 -19.958 16.465 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 14 ATOM 31625 H HE22 . GLN A 1 116 ? 8.372 -20.376 17.553 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 14 ATOM 31626 N N . PHE A 1 117 ? 8.282 -16.318 11.699 1.00 0.00 ? ? ? ? ? 117 PHE A N 14 ATOM 31627 C CA . PHE A 1 117 ? 8.618 -16.318 10.286 1.00 0.00 ? ? ? ? ? 117 PHE A CA 14 ATOM 31628 C C . PHE A 1 117 ? 9.339 -15.026 9.895 1.00 0.00 ? ? ? ? ? 117 PHE A C 14 ATOM 31629 O O . PHE A 1 117 ? 10.236 -15.042 9.053 1.00 0.00 ? ? ? ? ? 117 PHE A O 14 ATOM 31630 C CB . PHE A 1 117 ? 7.301 -16.407 9.512 1.00 0.00 ? ? ? ? ? 117 PHE A CB 14 ATOM 31631 C CG . PHE A 1 117 ? 7.470 -16.395 7.992 1.00 0.00 ? ? ? ? ? 117 PHE A CG 14 ATOM 31632 C CD1 . PHE A 1 117 ? 7.920 -17.506 7.349 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 14 ATOM 31633 C CD2 . PHE A 1 117 ? 7.172 -15.273 7.284 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 14 ATOM 31634 C CE1 . PHE A 1 117 ? 8.077 -17.494 5.937 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 14 ATOM 31635 C CE2 . PHE A 1 117 ? 7.329 -15.261 5.872 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 14 ATOM 31636 C CZ . PHE A 1 117 ? 7.778 -16.372 5.229 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 14 ATOM 31637 H H . PHE A 1 117 ? 7.312 -16.452 11.903 1.00 0.00 ? ? ? ? ? 117 PHE A H 14 ATOM 31638 H HA . PHE A 1 117 ? 9.278 -17.167 10.110 1.00 0.00 ? ? ? ? ? 117 PHE A HA 14 ATOM 31639 H HB2 . PHE A 1 117 ? 6.782 -17.321 9.803 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 14 ATOM 31640 H HB3 . PHE A 1 117 ? 6.663 -15.572 9.804 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 14 ATOM 31641 H HD1 . PHE A 1 117 ? 8.159 -18.405 7.916 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 14 ATOM 31642 H HD2 . PHE A 1 117 ? 6.812 -14.382 7.799 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 14 ATOM 31643 H HE1 . PHE A 1 117 ? 8.437 -18.384 5.422 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 14 ATOM 31644 H HE2 . PHE A 1 117 ? 7.090 -14.362 5.305 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 14 ATOM 31645 H HZ . PHE A 1 117 ? 7.899 -16.363 4.146 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 14 ATOM 31646 N N . TRP A 1 118 ? 8.920 -13.938 10.524 1.00 0.00 ? ? ? ? ? 118 TRP A N 14 ATOM 31647 C CA . TRP A 1 118 ? 9.514 -12.640 10.252 1.00 0.00 ? ? ? ? ? 118 TRP A CA 14 ATOM 31648 C C . TRP A 1 118 ? 10.901 -12.611 10.898 1.00 0.00 ? ? ? ? ? 118 TRP A C 14 ATOM 31649 O O . TRP A 1 118 ? 11.728 -11.765 10.562 1.00 0.00 ? ? ? ? ? 118 TRP A O 14 ATOM 31650 C CB . TRP A 1 118 ? 8.606 -11.509 10.736 1.00 0.00 ? ? ? ? ? 118 TRP A CB 14 ATOM 31651 C CG . TRP A 1 118 ? 7.446 -11.194 9.789 1.00 0.00 ? ? ? ? ? 118 TRP A CG 14 ATOM 31652 C CD1 . TRP A 1 118 ? 6.137 -11.393 9.994 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 14 ATOM 31653 C CD2 . TRP A 1 118 ? 7.545 -10.612 8.472 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 14 ATOM 31654 N NE1 . TRP A 1 118 ? 5.387 -10.984 8.909 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 14 ATOM 31655 C CE2 . TRP A 1 118 ? 6.271 -10.494 7.955 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 14 ATOM 31656 C CE3 . TRP A 1 118 ? 8.673 -10.198 7.743 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 14 ATOM 31657 C CZ2 . TRP A 1 118 ? 6.004 -9.963 6.687 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 14 ATOM 31658 C CZ3 . TRP A 1 118 ? 8.390 -9.671 6.477 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 14 ATOM 31659 C CH2 . TRP A 1 118 ? 7.114 -9.545 5.942 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 14 ATOM 31660 H H . TRP A 1 118 ? 8.190 -13.934 11.207 1.00 0.00 ? ? ? ? ? 118 TRP A H 14 ATOM 31661 H HA . TRP A 1 118 ? 9.604 -12.535 9.171 1.00 0.00 ? ? ? ? ? 118 TRP A HA 14 ATOM 31662 H HB2 . TRP A 1 118 ? 8.202 -11.774 11.713 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 14 ATOM 31663 H HB3 . TRP A 1 118 ? 9.205 -10.608 10.872 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 14 ATOM 31664 H HD1 . TRP A 1 118 ? 5.716 -11.825 10.902 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 14 ATOM 31665 H HE1 . TRP A 1 118 ? 4.302 -11.036 8.818 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 14 ATOM 31666 H HE3 . TRP A 1 118 ? 9.689 -10.281 8.129 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 14 ATOM 31667 H HZ2 . TRP A 1 118 ? 4.989 -9.880 6.301 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 14 ATOM 31668 H HZ3 . TRP A 1 118 ? 9.230 -9.335 5.869 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 14 ATOM 31669 H HH2 . TRP A 1 118 ? 6.976 -9.123 4.946 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 14 ATOM 31670 N N . LYS A 1 119 ? 11.113 -13.545 11.813 1.00 0.00 ? ? ? ? ? 119 LYS A N 14 ATOM 31671 C CA . LYS A 1 119 ? 12.385 -13.637 12.509 1.00 0.00 ? ? ? ? ? 119 LYS A CA 14 ATOM 31672 C C . LYS A 1 119 ? 13.293 -14.625 11.773 1.00 0.00 ? ? ? ? ? 119 LYS A C 14 ATOM 31673 O O . LYS A 1 119 ? 14.515 -14.566 11.905 1.00 0.00 ? ? ? ? ? 119 LYS A O 14 ATOM 31674 C CB . LYS A 1 119 ? 12.166 -13.984 13.983 1.00 0.00 ? ? ? ? ? 119 LYS A CB 14 ATOM 31675 C CG . LYS A 1 119 ? 13.226 -14.970 14.477 1.00 0.00 ? ? ? ? ? 119 LYS A CG 14 ATOM 31676 C CD . LYS A 1 119 ? 12.878 -16.402 14.063 1.00 0.00 ? ? ? ? ? 119 LYS A CD 14 ATOM 31677 C CE . LYS A 1 119 ? 13.414 -17.412 15.079 1.00 0.00 ? ? ? ? ? 119 LYS A CE 14 ATOM 31678 N NZ . LYS A 1 119 ? 14.891 -17.478 15.015 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 14 ATOM 31679 H H . LYS A 1 119 ? 10.435 -14.230 12.080 1.00 0.00 ? ? ? ? ? 119 LYS A H 14 ATOM 31680 H HA . LYS A 1 119 ? 12.848 -12.651 12.475 1.00 0.00 ? ? ? ? ? 119 LYS A HA 14 ATOM 31681 H HB2 . LYS A 1 119 ? 12.202 -13.075 14.583 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 14 ATOM 31682 H HB3 . LYS A 1 119 ? 11.173 -14.414 14.115 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 14 ATOM 31683 H HG2 . LYS A 1 119 ? 14.200 -14.697 14.072 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 14 ATOM 31684 H HG3 . LYS A 1 119 ? 13.304 -14.911 15.563 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 14 ATOM 31685 H HD2 . LYS A 1 119 ? 11.796 -16.506 13.976 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 14 ATOM 31686 H HD3 . LYS A 1 119 ? 13.298 -16.611 13.079 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 14 ATOM 31687 H HE2 . LYS A 1 119 ? 13.100 -17.129 16.083 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 14 ATOM 31688 H HE3 . LYS A 1 119 ? 12.992 -18.397 14.879 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 14 ATOM 31689 H HZ1 . LYS A 1 119 ? 15.211 -16.991 14.201 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 14 ATOM 31690 H HZ2 . LYS A 1 119 ? 15.280 -17.052 15.832 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 14 ATOM 31691 H HZ3 . LYS A 1 119 ? 15.181 -18.434 14.967 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 14 ATOM 31692 N N . GLU A 1 120 ? 12.662 -15.509 11.015 1.00 0.00 ? ? ? ? ? 120 GLU A N 14 ATOM 31693 C CA . GLU A 1 120 ? 13.398 -16.508 10.259 1.00 0.00 ? ? ? ? ? 120 GLU A CA 14 ATOM 31694 C C . GLU A 1 120 ? 13.634 -16.022 8.827 1.00 0.00 ? ? ? ? ? 120 GLU A C 14 ATOM 31695 O O . GLU A 1 120 ? 14.715 -16.214 8.274 1.00 0.00 ? ? ? ? ? 120 GLU A O 14 ATOM 31696 C CB . GLU A 1 120 ? 12.666 -17.851 10.268 1.00 0.00 ? ? ? ? ? 120 GLU A CB 14 ATOM 31697 C CG . GLU A 1 120 ? 12.969 -18.632 11.548 1.00 0.00 ? ? ? ? ? 120 GLU A CG 14 ATOM 31698 C CD . GLU A 1 120 ? 13.189 -20.116 11.247 1.00 0.00 ? ? ? ? ? 120 GLU A CD 14 ATOM 31699 O OE1 . GLU A 1 120 ? 14.295 -20.439 10.763 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 14 ATOM 31700 O OE2 . GLU A 1 120 ? 12.246 -20.894 11.507 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 14 ATOM 31701 H H . GLU A 1 120 ? 11.668 -15.550 10.914 1.00 0.00 ? ? ? ? ? 120 GLU A H 14 ATOM 31702 H HA . GLU A 1 120 ? 14.352 -16.617 10.775 1.00 0.00 ? ? ? ? ? 120 GLU A HA 14 ATOM 31703 H HB2 . GLU A 1 120 ? 11.592 -17.685 10.185 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 14 ATOM 31704 H HB3 . GLU A 1 120 ? 12.966 -18.439 9.400 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 14 ATOM 31705 H HG2 . GLU A 1 120 ? 13.857 -18.220 12.028 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 14 ATOM 31706 H HG3 . GLU A 1 120 ? 12.145 -18.518 12.252 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 14 ATOM 31707 N N . VAL A 1 121 ? 12.605 -15.401 8.270 1.00 0.00 ? ? ? ? ? 121 VAL A N 14 ATOM 31708 C CA . VAL A 1 121 ? 12.687 -14.887 6.913 1.00 0.00 ? ? ? ? ? 121 VAL A CA 14 ATOM 31709 C C . VAL A 1 121 ? 13.573 -13.640 6.898 1.00 0.00 ? ? ? ? ? 121 VAL A C 14 ATOM 31710 O O . VAL A 1 121 ? 13.264 -12.646 7.554 1.00 0.00 ? ? ? ? ? 121 VAL A O 14 ATOM 31711 C CB . VAL A 1 121 ? 11.282 -14.627 6.366 1.00 0.00 ? ? ? ? ? 121 VAL A CB 14 ATOM 31712 C CG1 . VAL A 1 121 ? 10.630 -13.436 7.070 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 14 ATOM 31713 C CG2 . VAL A 1 121 ? 11.313 -14.419 4.851 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 14 ATOM 31714 H H . VAL A 1 121 ? 11.729 -15.249 8.727 1.00 0.00 ? ? ? ? ? 121 VAL A H 14 ATOM 31715 H HA . VAL A 1 121 ? 13.152 -15.656 6.297 1.00 0.00 ? ? ? ? ? 121 VAL A HA 14 ATOM 31716 H HB . VAL A 1 121 ? 10.675 -15.510 6.570 1.00 0.00 ? ? ? ? ? 121 VAL A HB 14 ATOM 31717 H HG11 . VAL A 1 121 ? 10.764 -12.539 6.465 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 14 ATOM 31718 H HG12 . VAL A 1 121 ? 9.566 -13.629 7.203 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 14 ATOM 31719 H HG13 . VAL A 1 121 ? 11.097 -13.290 8.044 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 14 ATOM 31720 H HG21 . VAL A 1 121 ? 10.566 -15.058 4.380 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 14 ATOM 31721 H HG22 . VAL A 1 121 ? 11.094 -13.376 4.623 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 14 ATOM 31722 H HG23 . VAL A 1 121 ? 12.302 -14.674 4.469 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 14 ATOM 31723 N N . PRO A 1 122 ? 14.687 -13.735 6.123 1.00 0.00 ? ? ? ? ? 122 PRO A N 14 ATOM 31724 C CA . PRO A 1 122 ? 15.620 -12.627 6.014 1.00 0.00 ? ? ? ? ? 122 PRO A CA 14 ATOM 31725 C C . PRO A 1 122 ? 15.054 -11.518 5.125 1.00 0.00 ? ? ? ? ? 122 PRO A C 14 ATOM 31726 O O . PRO A 1 122 ? 14.030 -11.706 4.469 1.00 0.00 ? ? ? ? ? 122 PRO A O 14 ATOM 31727 C CB . PRO A 1 122 ? 16.895 -13.240 5.460 1.00 0.00 ? ? ? ? ? 122 PRO A CB 14 ATOM 31728 C CG . PRO A 1 122 ? 16.486 -14.568 4.844 1.00 0.00 ? ? ? ? ? 122 PRO A CG 14 ATOM 31729 C CD . PRO A 1 122 ? 15.085 -14.896 5.333 1.00 0.00 ? ? ? ? ? 122 PRO A CD 14 ATOM 31730 H HA . PRO A 1 122 ? 15.769 -12.209 6.911 1.00 0.00 ? ? ? ? ? 122 PRO A HA 14 ATOM 31731 H HB2 . PRO A 1 122 ? 17.350 -12.588 4.714 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 14 ATOM 31732 H HB3 . PRO A 1 122 ? 17.634 -13.386 6.248 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 14 ATOM 31733 H HG2 . PRO A 1 122 ? 16.506 -14.507 3.756 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 14 ATOM 31734 H HG3 . PRO A 1 122 ? 17.184 -15.354 5.132 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 14 ATOM 31735 H HD2 . PRO A 1 122 ? 14.402 -15.060 4.498 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 14 ATOM 31736 H HD3 . PRO A 1 122 ? 15.077 -15.806 5.933 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 14 ATOM 31737 N N . ARG A 1 123 ? 15.744 -10.387 5.132 1.00 0.00 ? ? ? ? ? 123 ARG A N 14 ATOM 31738 C CA . ARG A 1 123 ? 15.322 -9.248 4.334 1.00 0.00 ? ? ? ? ? 123 ARG A CA 14 ATOM 31739 C C . ARG A 1 123 ? 15.697 -9.461 2.866 1.00 0.00 ? ? ? ? ? 123 ARG A C 14 ATOM 31740 O O . ARG A 1 123 ? 15.441 -8.600 2.026 1.00 0.00 ? ? ? ? ? 123 ARG A O 14 ATOM 31741 C CB . ARG A 1 123 ? 15.968 -7.955 4.836 1.00 0.00 ? ? ? ? ? 123 ARG A CB 14 ATOM 31742 C CG . ARG A 1 123 ? 17.442 -8.178 5.184 1.00 0.00 ? ? ? ? ? 123 ARG A CG 14 ATOM 31743 C CD . ARG A 1 123 ? 18.136 -9.024 4.115 1.00 0.00 ? ? ? ? ? 123 ARG A CD 14 ATOM 31744 N NE . ARG A 1 123 ? 19.602 -8.987 4.314 1.00 0.00 ? ? ? ? ? 123 ARG A NE 14 ATOM 31745 C CZ . ARG A 1 123 ? 20.360 -7.901 4.111 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 14 ATOM 31746 N NH1 . ARG A 1 123 ? 19.796 -6.757 3.703 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 14 ATOM 31747 N NH2 . ARG A 1 123 ? 21.683 -7.960 4.317 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 14 ATOM 31748 H H . ARG A 1 123 ? 16.575 -10.243 5.669 1.00 0.00 ? ? ? ? ? 123 ARG A H 14 ATOM 31749 H HA . ARG A 1 123 ? 14.241 -9.204 4.461 1.00 0.00 ? ? ? ? ? 123 ARG A HA 14 ATOM 31750 H HB2 . ARG A 1 123 ? 15.884 -7.183 4.072 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 14 ATOM 31751 H HB3 . ARG A 1 123 ? 15.434 -7.594 5.715 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 14 ATOM 31752 H HG2 . ARG A 1 123 ? 17.946 -7.216 5.276 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 14 ATOM 31753 H HG3 . ARG A 1 123 ? 17.520 -8.672 6.152 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 14 ATOM 31754 H HD2 . ARG A 1 123 ? 17.779 -10.053 4.167 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 14 ATOM 31755 H HD3 . ARG A 1 123 ? 17.885 -8.649 3.123 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 14 ATOM 31756 H HE . ARG A 1 123 ? 20.055 -9.825 4.618 1.00 0.00 ? ? ? ? ? 123 ARG A HE 14 ATOM 31757 H HH11 . ARG A 1 123 ? 18.809 -6.713 3.550 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 14 ATOM 31758 H HH12 . ARG A 1 123 ? 20.362 -5.946 3.552 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 14 ATOM 31759 H HH21 . ARG A 1 123 ? 22.104 -8.815 4.621 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 14 ATOM 31760 H HH22 . ARG A 1 123 ? 22.249 -7.150 4.165 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 14 ATOM 31761 N N . ASN A 1 124 ? 16.296 -10.613 2.602 1.00 0.00 ? ? ? ? ? 124 ASN A N 14 ATOM 31762 C CA . ASN A 1 124 ? 16.708 -10.950 1.250 1.00 0.00 ? ? ? ? ? 124 ASN A CA 14 ATOM 31763 C C . ASN A 1 124 ? 15.674 -11.889 0.626 1.00 0.00 ? ? ? ? ? 124 ASN A C 14 ATOM 31764 O O . ASN A 1 124 ? 15.635 -12.052 -0.593 1.00 0.00 ? ? ? ? ? 124 ASN A O 14 ATOM 31765 C CB . ASN A 1 124 ? 18.060 -11.667 1.249 1.00 0.00 ? ? ? ? ? 124 ASN A CB 14 ATOM 31766 C CG . ASN A 1 124 ? 18.462 -12.075 -0.170 1.00 0.00 ? ? ? ? ? 124 ASN A CG 14 ATOM 31767 O OD1 . ASN A 1 124 ? 18.499 -11.272 -1.088 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 14 ATOM 31768 N ND2 . ASN A 1 124 ? 18.761 -13.365 -0.297 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 14 ATOM 31769 H H . ASN A 1 124 ? 16.500 -11.308 3.292 1.00 0.00 ? ? ? ? ? 124 ASN A H 14 ATOM 31770 H HA . ASN A 1 124 ? 16.777 -9.997 0.726 1.00 0.00 ? ? ? ? ? 124 ASN A HA 14 ATOM 31771 H HB2 . ASN A 1 124 ? 18.822 -11.014 1.673 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 14 ATOM 31772 H HB3 . ASN A 1 124 ? 18.007 -12.551 1.884 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 14 ATOM 31773 H HD21 . ASN A 1 124 ? 18.711 -13.971 0.497 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 14 ATOM 31774 H HD22 . ASN A 1 124 ? 19.036 -13.729 -1.187 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 14 ATOM 31775 N N . LYS A 1 125 ? 14.862 -12.481 1.489 1.00 0.00 ? ? ? ? ? 125 LYS A N 14 ATOM 31776 C CA . LYS A 1 125 ? 13.830 -13.399 1.037 1.00 0.00 ? ? ? ? ? 125 LYS A CA 14 ATOM 31777 C C . LYS A 1 125 ? 12.484 -12.673 1.010 1.00 0.00 ? ? ? ? ? 125 LYS A C 14 ATOM 31778 O O . LYS A 1 125 ? 11.608 -13.011 0.215 1.00 0.00 ? ? ? ? ? 125 LYS A O 14 ATOM 31779 C CB . LYS A 1 125 ? 13.828 -14.666 1.894 1.00 0.00 ? ? ? ? ? 125 LYS A CB 14 ATOM 31780 C CG . LYS A 1 125 ? 15.219 -15.302 1.936 1.00 0.00 ? ? ? ? ? 125 LYS A CG 14 ATOM 31781 C CD . LYS A 1 125 ? 15.396 -16.310 0.799 1.00 0.00 ? ? ? ? ? 125 LYS A CD 14 ATOM 31782 C CE . LYS A 1 125 ? 16.333 -17.446 1.214 1.00 0.00 ? ? ? ? ? 125 LYS A CE 14 ATOM 31783 N NZ . LYS A 1 125 ? 16.557 -18.373 0.082 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 14 ATOM 31784 H H . LYS A 1 125 ? 14.900 -12.342 2.478 1.00 0.00 ? ? ? ? ? 125 LYS A H 14 ATOM 31785 H HA . LYS A 1 125 ? 14.082 -13.698 0.020 1.00 0.00 ? ? ? ? ? 125 LYS A HA 14 ATOM 31786 H HB2 . LYS A 1 125 ? 13.504 -14.425 2.906 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 14 ATOM 31787 H HB3 . LYS A 1 125 ? 13.110 -15.381 1.492 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 14 ATOM 31788 H HG2 . LYS A 1 125 ? 15.980 -14.525 1.861 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 14 ATOM 31789 H HG3 . LYS A 1 125 ? 15.367 -15.800 2.895 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 14 ATOM 31790 H HD2 . LYS A 1 125 ? 14.426 -16.718 0.516 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 14 ATOM 31791 H HD3 . LYS A 1 125 ? 15.798 -15.805 -0.080 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 14 ATOM 31792 H HE2 . LYS A 1 125 ? 17.286 -17.036 1.549 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 14 ATOM 31793 H HE3 . LYS A 1 125 ? 15.905 -17.989 2.057 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 14 ATOM 31794 H HZ1 . LYS A 1 125 ? 15.678 -18.726 -0.239 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 14 ATOM 31795 H HZ2 . LYS A 1 125 ? 17.013 -17.886 -0.663 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 14 ATOM 31796 H HZ3 . LYS A 1 125 ? 17.132 -19.134 0.383 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 14 ATOM 31797 N N . VAL A 1 126 ? 12.361 -11.688 1.887 1.00 0.00 ? ? ? ? ? 126 VAL A N 14 ATOM 31798 C CA . VAL A 1 126 ? 11.136 -10.911 1.973 1.00 0.00 ? ? ? ? ? 126 VAL A CA 14 ATOM 31799 C C . VAL A 1 126 ? 11.263 -9.666 1.094 1.00 0.00 ? ? ? ? ? 126 VAL A C 14 ATOM 31800 O O . VAL A 1 126 ? 12.302 -9.007 1.091 1.00 0.00 ? ? ? ? ? 126 VAL A O 14 ATOM 31801 C CB . VAL A 1 126 ? 10.827 -10.582 3.435 1.00 0.00 ? ? ? ? ? 126 VAL A CB 14 ATOM 31802 C CG1 . VAL A 1 126 ? 11.887 -9.648 4.022 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 14 ATOM 31803 C CG2 . VAL A 1 126 ? 9.427 -9.981 3.578 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 14 ATOM 31804 H H . VAL A 1 126 ? 13.078 -11.419 2.530 1.00 0.00 ? ? ? ? ? 126 VAL A H 14 ATOM 31805 H HA . VAL A 1 126 ? 10.326 -11.531 1.589 1.00 0.00 ? ? ? ? ? 126 VAL A HA 14 ATOM 31806 H HB . VAL A 1 126 ? 10.851 -11.513 4.001 1.00 0.00 ? ? ? ? ? 126 VAL A HB 14 ATOM 31807 H HG11 . VAL A 1 126 ? 11.427 -8.695 4.283 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 14 ATOM 31808 H HG12 . VAL A 1 126 ? 12.316 -10.101 4.916 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 14 ATOM 31809 H HG13 . VAL A 1 126 ? 12.673 -9.482 3.286 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 14 ATOM 31810 H HG21 . VAL A 1 126 ? 8.893 -10.075 2.632 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 14 ATOM 31811 H HG22 . VAL A 1 126 ? 8.881 -10.513 4.358 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 14 ATOM 31812 H HG23 . VAL A 1 126 ? 9.509 -8.928 3.846 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 14 ATOM 31813 N N . MET A 1 127 ? 10.192 -9.381 0.368 1.00 0.00 ? ? ? ? ? 127 MET A N 14 ATOM 31814 C CA . MET A 1 127 ? 10.171 -8.226 -0.514 1.00 0.00 ? ? ? ? ? 127 MET A CA 14 ATOM 31815 C C . MET A 1 127 ? 9.861 -6.947 0.266 1.00 0.00 ? ? ? ? ? 127 MET A C 14 ATOM 31816 O O . MET A 1 127 ? 9.234 -6.996 1.322 1.00 0.00 ? ? ? ? ? 127 MET A O 14 ATOM 31817 C CB . MET A 1 127 ? 9.113 -8.432 -1.600 1.00 0.00 ? ? ? ? ? 127 MET A CB 14 ATOM 31818 C CG . MET A 1 127 ? 8.985 -7.189 -2.483 1.00 0.00 ? ? ? ? ? 127 MET A CG 14 ATOM 31819 S SD . MET A 1 127 ? 7.711 -7.440 -3.708 1.00 0.00 ? ? ? ? ? 127 MET A SD 14 ATOM 31820 C CE . MET A 1 127 ? 6.261 -7.355 -2.670 1.00 0.00 ? ? ? ? ? 127 MET A CE 14 ATOM 31821 H H . MET A 1 127 ? 9.351 -9.922 0.376 1.00 0.00 ? ? ? ? ? 127 MET A H 14 ATOM 31822 H HA . MET A 1 127 ? 11.172 -8.167 -0.941 1.00 0.00 ? ? ? ? ? 127 MET A HA 14 ATOM 31823 H HB2 . MET A 1 127 ? 9.379 -9.293 -2.213 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 14 ATOM 31824 H HB3 . MET A 1 127 ? 8.151 -8.655 -1.138 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 14 ATOM 31825 H HG2 . MET A 1 127 ? 8.745 -6.320 -1.869 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 14 ATOM 31826 H HG3 . MET A 1 127 ? 9.936 -6.981 -2.972 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 14 ATOM 31827 H HE1 . MET A 1 127 ? 5.559 -6.632 -3.086 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 14 ATOM 31828 H HE2 . MET A 1 127 ? 5.789 -8.336 -2.625 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 14 ATOM 31829 H HE3 . MET A 1 127 ? 6.551 -7.044 -1.666 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 14 ATOM 31830 N N . GLU A 1 128 ? 10.316 -5.831 -0.286 1.00 0.00 ? ? ? ? ? 128 GLU A N 14 ATOM 31831 C CA . GLU A 1 128 ? 10.095 -4.541 0.344 1.00 0.00 ? ? ? ? ? 128 GLU A CA 14 ATOM 31832 C C . GLU A 1 128 ? 9.790 -3.479 -0.714 1.00 0.00 ? ? ? ? ? 128 GLU A C 14 ATOM 31833 O O . GLU A 1 128 ? 10.628 -3.187 -1.566 1.00 0.00 ? ? ? ? ? 128 GLU A O 14 ATOM 31834 C CB . GLU A 1 128 ? 11.298 -4.134 1.197 1.00 0.00 ? ? ? ? ? 128 GLU A CB 14 ATOM 31835 C CG . GLU A 1 128 ? 11.629 -5.215 2.229 1.00 0.00 ? ? ? ? ? 128 GLU A CG 14 ATOM 31836 C CD . GLU A 1 128 ? 12.990 -4.956 2.877 1.00 0.00 ? ? ? ? ? 128 GLU A CD 14 ATOM 31837 O OE1 . GLU A 1 128 ? 13.975 -5.547 2.385 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 14 ATOM 31838 O OE2 . GLU A 1 128 ? 13.015 -4.172 3.851 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 14 ATOM 31839 H H . GLU A 1 128 ? 10.826 -5.800 -1.146 1.00 0.00 ? ? ? ? ? 128 GLU A H 14 ATOM 31840 H HA . GLU A 1 128 ? 9.229 -4.679 0.991 1.00 0.00 ? ? ? ? ? 128 GLU A HA 14 ATOM 31841 H HB2 . GLU A 1 128 ? 12.163 -3.963 0.556 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 14 ATOM 31842 H HB3 . GLU A 1 128 ? 11.087 -3.193 1.706 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 14 ATOM 31843 H HG2 . GLU A 1 128 ? 10.855 -5.239 2.996 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 14 ATOM 31844 H HG3 . GLU A 1 128 ? 11.631 -6.193 1.748 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 14 ATOM 31845 N N . HIS A 1 129 ? 8.587 -2.930 -0.626 1.00 0.00 ? ? ? ? ? 129 HIS A N 14 ATOM 31846 C CA . HIS A 1 129 ? 8.161 -1.906 -1.565 1.00 0.00 ? ? ? ? ? 129 HIS A CA 14 ATOM 31847 C C . HIS A 1 129 ? 7.815 -0.624 -0.805 1.00 0.00 ? ? ? ? ? 129 HIS A C 14 ATOM 31848 O O . HIS A 1 129 ? 6.992 -0.643 0.109 1.00 0.00 ? ? ? ? ? 129 HIS A O 14 ATOM 31849 C CB . HIS A 1 129 ? 7.006 -2.412 -2.432 1.00 0.00 ? ? ? ? ? 129 HIS A CB 14 ATOM 31850 C CG . HIS A 1 129 ? 6.657 -1.499 -3.583 1.00 0.00 ? ? ? ? ? 129 HIS A CG 14 ATOM 31851 N ND1 . HIS A 1 129 ? 7.595 -1.059 -4.501 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 14 ATOM 31852 C CD2 . HIS A 1 129 ? 5.466 -0.950 -3.957 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 14 ATOM 31853 C CE1 . HIS A 1 129 ? 6.985 -0.280 -5.382 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 14 ATOM 31854 N NE2 . HIS A 1 129 ? 5.665 -0.214 -5.043 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 14 ATOM 31855 H H . HIS A 1 129 ? 7.911 -3.173 0.070 1.00 0.00 ? ? ? ? ? 129 HIS A H 14 ATOM 31856 H HA . HIS A 1 129 ? 9.009 -1.712 -2.222 1.00 0.00 ? ? ? ? ? 129 HIS A HA 14 ATOM 31857 H HB2 . HIS A 1 129 ? 7.263 -3.395 -2.825 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 14 ATOM 31858 H HB3 . HIS A 1 129 ? 6.124 -2.541 -1.804 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 14 ATOM 31859 H HD1 . HIS A 1 129 ? 8.568 -1.290 -4.500 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 14 ATOM 31860 H HD2 . HIS A 1 129 ? 4.512 -1.093 -3.449 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 14 ATOM 31861 H HE1 . HIS A 1 129 ? 7.454 0.220 -6.229 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 14 ATOM 31862 N N . ARG A 1 130 ? 8.461 0.459 -1.211 1.00 0.00 ? ? ? ? ? 130 ARG A N 14 ATOM 31863 C CA . ARG A 1 130 ? 8.232 1.748 -0.580 1.00 0.00 ? ? ? ? ? 130 ARG A CA 14 ATOM 31864 C C . ARG A 1 130 ? 7.239 2.572 -1.402 1.00 0.00 ? ? ? ? ? 130 ARG A C 14 ATOM 31865 O O . ARG A 1 130 ? 7.464 2.822 -2.585 1.00 0.00 ? ? ? ? ? 130 ARG A O 14 ATOM 31866 C CB . ARG A 1 130 ? 9.538 2.530 -0.436 1.00 0.00 ? ? ? ? ? 130 ARG A CB 14 ATOM 31867 C CG . ARG A 1 130 ? 10.358 2.015 0.748 1.00 0.00 ? ? ? ? ? 130 ARG A CG 14 ATOM 31868 C CD . ARG A 1 130 ? 11.701 1.449 0.281 1.00 0.00 ? ? ? ? ? 130 ARG A CD 14 ATOM 31869 N NE . ARG A 1 130 ? 12.710 2.529 0.214 1.00 0.00 ? ? ? ? ? 130 ARG A NE 14 ATOM 31870 C CZ . ARG A 1 130 ? 14.018 2.324 0.006 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 14 ATOM 31871 N NH1 . ARG A 1 130 ? 14.483 1.077 -0.157 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 14 ATOM 31872 N NH2 . ARG A 1 130 ? 14.861 3.364 -0.040 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 14 ATOM 31873 H H . ARG A 1 130 ? 9.128 0.466 -1.956 1.00 0.00 ? ? ? ? ? 130 ARG A H 14 ATOM 31874 H HA . ARG A 1 130 ? 7.824 1.508 0.402 1.00 0.00 ? ? ? ? ? 130 ARG A HA 14 ATOM 31875 H HB2 . ARG A 1 130 ? 10.122 2.443 -1.353 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 14 ATOM 31876 H HB3 . ARG A 1 130 ? 9.319 3.589 -0.299 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 14 ATOM 31877 H HG2 . ARG A 1 130 ? 10.529 2.826 1.457 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 14 ATOM 31878 H HG3 . ARG A 1 130 ? 9.798 1.243 1.275 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 14 ATOM 31879 H HD2 . ARG A 1 130 ? 12.035 0.670 0.966 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 14 ATOM 31880 H HD3 . ARG A 1 130 ? 11.588 0.985 -0.699 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 14 ATOM 31881 H HE . ARG A 1 130 ? 12.397 3.471 0.331 1.00 0.00 ? ? ? ? ? 130 ARG A HE 14 ATOM 31882 H HH11 . ARG A 1 130 ? 13.854 0.301 -0.123 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 14 ATOM 31883 H HH12 . ARG A 1 130 ? 15.459 0.924 -0.312 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 14 ATOM 31884 H HH21 . ARG A 1 130 ? 14.514 4.294 0.082 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 14 ATOM 31885 H HH22 . ARG A 1 130 ? 15.837 3.211 -0.195 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 14 ATOM 31886 N N . LEU A 1 131 ? 6.162 2.973 -0.742 1.00 0.00 ? ? ? ? ? 131 LEU A N 14 ATOM 31887 C CA . LEU A 1 131 ? 5.134 3.764 -1.397 1.00 0.00 ? ? ? ? ? 131 LEU A CA 14 ATOM 31888 C C . LEU A 1 131 ? 5.399 5.249 -1.140 1.00 0.00 ? ? ? ? ? 131 LEU A C 14 ATOM 31889 O O . LEU A 1 131 ? 6.078 5.605 -0.179 1.00 0.00 ? ? ? ? ? 131 LEU A O 14 ATOM 31890 C CB . LEU A 1 131 ? 3.743 3.303 -0.959 1.00 0.00 ? ? ? ? ? 131 LEU A CB 14 ATOM 31891 C CG . LEU A 1 131 ? 2.957 2.478 -1.980 1.00 0.00 ? ? ? ? ? 131 LEU A CG 14 ATOM 31892 C CD1 . LEU A 1 131 ? 2.066 1.448 -1.284 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 14 ATOM 31893 C CD2 . LEU A 1 131 ? 2.159 3.384 -2.920 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 14 ATOM 31894 H H . LEU A 1 131 ? 5.987 2.765 0.220 1.00 0.00 ? ? ? ? ? 131 LEU A H 14 ATOM 31895 H HA . LEU A 1 131 ? 5.213 3.579 -2.469 1.00 0.00 ? ? ? ? ? 131 LEU A HA 14 ATOM 31896 H HB2 . LEU A 1 131 ? 3.847 2.713 -0.048 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 14 ATOM 31897 H HB3 . LEU A 1 131 ? 3.154 4.184 -0.703 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 14 ATOM 31898 H HG . LEU A 1 131 ? 3.669 1.925 -2.593 1.00 0.00 ? ? ? ? ? 131 LEU A HG 14 ATOM 31899 H HD11 . LEU A 1 131 ? 2.459 0.447 -1.464 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 14 ATOM 31900 H HD12 . LEU A 1 131 ? 2.051 1.645 -0.212 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 14 ATOM 31901 H HD13 . LEU A 1 131 ? 1.053 1.517 -1.680 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 14 ATOM 31902 H HD21 . LEU A 1 131 ? 1.456 3.980 -2.340 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 14 ATOM 31903 H HD22 . LEU A 1 131 ? 2.842 4.045 -3.454 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 14 ATOM 31904 H HD23 . LEU A 1 131 ? 1.612 2.772 -3.637 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 14 ATOM 31905 N N . ARG A 1 132 ? 4.849 6.076 -2.018 1.00 0.00 ? ? ? ? ? 132 ARG A N 14 ATOM 31906 C CA . ARG A 1 132 ? 5.018 7.514 -1.898 1.00 0.00 ? ? ? ? ? 132 ARG A CA 14 ATOM 31907 C C . ARG A 1 132 ? 3.654 8.204 -1.827 1.00 0.00 ? ? ? ? ? 132 ARG A C 14 ATOM 31908 O O . ARG A 1 132 ? 2.681 7.724 -2.407 1.00 0.00 ? ? ? ? ? 132 ARG A O 14 ATOM 31909 C CB . ARG A 1 132 ? 5.805 8.077 -3.083 1.00 0.00 ? ? ? ? ? 132 ARG A CB 14 ATOM 31910 C CG . ARG A 1 132 ? 5.076 7.812 -4.402 1.00 0.00 ? ? ? ? ? 132 ARG A CG 14 ATOM 31911 C CD . ARG A 1 132 ? 4.563 9.116 -5.016 1.00 0.00 ? ? ? ? ? 132 ARG A CD 14 ATOM 31912 N NE . ARG A 1 132 ? 5.641 9.766 -5.794 1.00 0.00 ? ? ? ? ? 132 ARG A NE 14 ATOM 31913 C CZ . ARG A 1 132 ? 6.134 9.285 -6.943 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 14 ATOM 31914 N NH1 . ARG A 1 132 ? 5.649 8.145 -7.455 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 14 ATOM 31915 N NH2 . ARG A 1 132 ? 7.112 9.942 -7.581 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 14 ATOM 31916 H H . ARG A 1 132 ? 4.298 5.778 -2.797 1.00 0.00 ? ? ? ? ? 132 ARG A H 14 ATOM 31917 H HA . ARG A 1 132 ? 5.576 7.653 -0.973 1.00 0.00 ? ? ? ? ? 132 ARG A HA 14 ATOM 31918 H HB2 . ARG A 1 132 ? 5.949 9.149 -2.952 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 14 ATOM 31919 H HB3 . ARG A 1 132 ? 6.796 7.623 -3.114 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 14 ATOM 31920 H HG2 . ARG A 1 132 ? 5.749 7.316 -5.101 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 14 ATOM 31921 H HG3 . ARG A 1 132 ? 4.240 7.133 -4.229 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 14 ATOM 31922 H HD2 . ARG A 1 132 ? 3.709 8.912 -5.662 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 14 ATOM 31923 H HD3 . ARG A 1 132 ? 4.215 9.786 -4.230 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 14 ATOM 31924 H HE . ARG A 1 132 ? 6.025 10.619 -5.440 1.00 0.00 ? ? ? ? ? 132 ARG A HE 14 ATOM 31925 H HH11 . ARG A 1 132 ? 4.919 7.654 -6.979 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 14 ATOM 31926 H HH12 . ARG A 1 132 ? 6.017 7.785 -8.312 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 14 ATOM 31927 H HH21 . ARG A 1 132 ? 7.474 10.793 -7.199 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 14 ATOM 31928 H HH22 . ARG A 1 132 ? 7.480 9.583 -8.438 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 14 ATOM 31929 N N . CYS A 1 133 ? 3.627 9.319 -1.112 1.00 0.00 ? ? ? ? ? 133 CYS A N 14 ATOM 31930 C CA . CYS A 1 133 ? 2.399 10.080 -0.957 1.00 0.00 ? ? ? ? ? 133 CYS A CA 14 ATOM 31931 C C . CYS A 1 133 ? 2.371 11.170 -2.030 1.00 0.00 ? ? ? ? ? 133 CYS A C 14 ATOM 31932 O O . CYS A 1 133 ? 3.286 11.987 -2.114 1.00 0.00 ? ? ? ? ? 133 CYS A O 14 ATOM 31933 C CB . CYS A 1 133 ? 2.267 10.662 0.451 1.00 0.00 ? ? ? ? ? 133 CYS A CB 14 ATOM 31934 S SG . CYS A 1 133 ? 2.114 9.310 1.675 1.00 0.00 ? ? ? ? ? 133 CYS A SG 14 ATOM 31935 H H . CYS A 1 133 ? 4.423 9.702 -0.644 1.00 0.00 ? ? ? ? ? 133 CYS A H 14 ATOM 31936 H HA . CYS A 1 133 ? 1.576 9.378 -1.097 1.00 0.00 ? ? ? ? ? 133 CYS A HA 14 ATOM 31937 H HB2 . CYS A 1 133 ? 3.137 11.276 0.683 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 14 ATOM 31938 H HB3 . CYS A 1 133 ? 1.394 11.312 0.505 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 14 ATOM 31939 H HG . CYS A 1 133 ? 2.247 10.081 2.751 1.00 0.00 ? ? ? ? ? 133 CYS A HG 14 ATOM 31940 N N . HIS A 1 134 ? 1.311 11.147 -2.825 1.00 0.00 ? ? ? ? ? 134 HIS A N 14 ATOM 31941 C CA . HIS A 1 134 ? 1.152 12.123 -3.889 1.00 0.00 ? ? ? ? ? 134 HIS A CA 14 ATOM 31942 C C . HIS A 1 134 ? 0.314 13.299 -3.385 1.00 0.00 ? ? ? ? ? 134 HIS A C 14 ATOM 31943 O O . HIS A 1 134 ? -0.908 13.302 -3.528 1.00 0.00 ? ? ? ? ? 134 HIS A O 14 ATOM 31944 C CB . HIS A 1 134 ? 0.564 11.470 -5.142 1.00 0.00 ? ? ? ? ? 134 HIS A CB 14 ATOM 31945 C CG . HIS A 1 134 ? 1.147 11.988 -6.435 1.00 0.00 ? ? ? ? ? 134 HIS A CG 14 ATOM 31946 N ND1 . HIS A 1 134 ? 1.319 13.337 -6.692 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 14 ATOM 31947 C CD2 . HIS A 1 134 ? 1.595 11.325 -7.540 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 14 ATOM 31948 C CE1 . HIS A 1 134 ? 1.847 13.469 -7.900 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 14 ATOM 31949 N NE2 . HIS A 1 134 ? 2.017 12.221 -8.424 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 14 ATOM 31950 H H . HIS A 1 134 ? 0.571 10.478 -2.751 1.00 0.00 ? ? ? ? ? 134 HIS A H 14 ATOM 31951 H HA . HIS A 1 134 ? 2.151 12.480 -4.138 1.00 0.00 ? ? ? ? ? 134 HIS A HA 14 ATOM 31952 H HB2 . HIS A 1 134 ? 0.726 10.393 -5.088 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 14 ATOM 31953 H HB3 . HIS A 1 134 ? -0.514 11.630 -5.151 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 14 ATOM 31954 H HD1 . HIS A 1 134 ? 1.085 14.086 -6.072 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 14 ATOM 31955 H HD2 . HIS A 1 134 ? 1.606 10.244 -7.673 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 14 ATOM 31956 H HE1 . HIS A 1 134 ? 2.101 14.409 -8.390 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 14 ATOM 31957 N N . THR A 1 135 ? 1.004 14.271 -2.806 1.00 0.00 ? ? ? ? ? 135 THR A N 14 ATOM 31958 C CA . THR A 1 135 ? 0.338 15.450 -2.280 1.00 0.00 ? ? ? ? ? 135 THR A CA 14 ATOM 31959 C C . THR A 1 135 ? 1.219 16.687 -2.467 1.00 0.00 ? ? ? ? ? 135 THR A C 14 ATOM 31960 O O . THR A 1 135 ? 1.932 16.801 -3.462 1.00 0.00 ? ? ? ? ? 135 THR A O 14 ATOM 31961 C CB . THR A 1 135 ? -0.023 15.177 -0.819 1.00 0.00 ? ? ? ? ? 135 THR A CB 14 ATOM 31962 O OG1 . THR A 1 135 ? -0.787 16.316 -0.431 1.00 0.00 ? ? ? ? ? 135 THR A OG1 14 ATOM 31963 C CG2 . THR A 1 135 ? 1.197 15.216 0.104 1.00 0.00 ? ? ? ? ? 135 THR A CG2 14 ATOM 31964 H H . THR A 1 135 ? 1.997 14.261 -2.694 1.00 0.00 ? ? ? ? ? 135 THR A H 14 ATOM 31965 H HA . THR A 1 135 ? -0.573 15.616 -2.855 1.00 0.00 ? ? ? ? ? 135 THR A HA 14 ATOM 31966 H HB . THR A 1 135 ? -0.556 14.232 -0.720 1.00 0.00 ? ? ? ? ? 135 THR A HB 14 ATOM 31967 H HG1 . THR A 1 135 ? -1.578 16.419 -1.035 1.00 0.00 ? ? ? ? ? 135 THR A HG1 14 ATOM 31968 H HG21 . THR A 1 135 ? 1.024 15.935 0.904 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 14 ATOM 31969 H HG22 . THR A 1 135 ? 1.360 14.227 0.532 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 14 ATOM 31970 H HG23 . THR A 1 135 ? 2.076 15.513 -0.469 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 14 ATOM 31971 N N . VAL A 1 136 ? 1.140 17.583 -1.494 1.00 0.00 ? ? ? ? ? 136 VAL A N 14 ATOM 31972 C CA . VAL A 1 136 ? 1.920 18.808 -1.539 1.00 0.00 ? ? ? ? ? 136 VAL A CA 14 ATOM 31973 C C . VAL A 1 136 ? 3.179 18.636 -0.686 1.00 0.00 ? ? ? ? ? 136 VAL A C 14 ATOM 31974 O O . VAL A 1 136 ? 3.439 17.552 -0.168 1.00 0.00 ? ? ? ? ? 136 VAL A O 14 ATOM 31975 C CB . VAL A 1 136 ? 1.059 19.994 -1.102 1.00 0.00 ? ? ? ? ? 136 VAL A CB 14 ATOM 31976 C CG1 . VAL A 1 136 ? -0.175 20.135 -1.996 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 14 ATOM 31977 C CG2 . VAL A 1 136 ? 0.659 19.868 0.370 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 14 ATOM 31978 H H . VAL A 1 136 ? 0.557 17.483 -0.688 1.00 0.00 ? ? ? ? ? 136 VAL A H 14 ATOM 31979 H HA . VAL A 1 136 ? 2.218 18.971 -2.575 1.00 0.00 ? ? ? ? ? 136 VAL A HA 14 ATOM 31980 H HB . VAL A 1 136 ? 1.656 20.900 -1.209 1.00 0.00 ? ? ? ? ? 136 VAL A HB 14 ATOM 31981 H HG11 . VAL A 1 136 ? -0.316 21.184 -2.257 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 14 ATOM 31982 H HG12 . VAL A 1 136 ? -0.034 19.550 -2.904 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 14 ATOM 31983 H HG13 . VAL A 1 136 ? -1.053 19.773 -1.462 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 14 ATOM 31984 H HG21 . VAL A 1 136 ? -0.428 19.842 0.449 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 14 ATOM 31985 H HG22 . VAL A 1 136 ? 1.075 18.949 0.782 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 14 ATOM 31986 H HG23 . VAL A 1 136 ? 1.043 20.723 0.926 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 14 ATOM 31987 N N . GLU A 1 137 ? 3.928 19.723 -0.568 1.00 0.00 ? ? ? ? ? 137 GLU A N 14 ATOM 31988 C CA . GLU A 1 137 ? 5.153 19.707 0.213 1.00 0.00 ? ? ? ? ? 137 GLU A CA 14 ATOM 31989 C C . GLU A 1 137 ? 5.251 20.969 1.073 1.00 0.00 ? ? ? ? ? 137 GLU A C 14 ATOM 31990 O O . GLU A 1 137 ? 4.434 21.879 0.942 1.00 0.00 ? ? ? ? ? 137 GLU A O 14 ATOM 31991 C CB . GLU A 1 137 ? 6.378 19.563 -0.692 1.00 0.00 ? ? ? ? ? 137 GLU A CB 14 ATOM 31992 C CG . GLU A 1 137 ? 7.363 18.539 -0.124 1.00 0.00 ? ? ? ? ? 137 GLU A CG 14 ATOM 31993 C CD . GLU A 1 137 ? 8.794 18.849 -0.569 1.00 0.00 ? ? ? ? ? 137 GLU A CD 14 ATOM 31994 O OE1 . GLU A 1 137 ? 9.706 18.615 0.253 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 14 ATOM 31995 O OE2 . GLU A 1 137 ? 8.942 19.314 -1.719 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 14 ATOM 31996 H H . GLU A 1 137 ? 3.709 20.602 -0.993 1.00 0.00 ? ? ? ? ? 137 GLU A H 14 ATOM 31997 H HA . GLU A 1 137 ? 5.077 18.828 0.853 1.00 0.00 ? ? ? ? ? 137 GLU A HA 14 ATOM 31998 H HB2 . GLU A 1 137 ? 6.064 19.256 -1.690 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 14 ATOM 31999 H HB3 . GLU A 1 137 ? 6.872 20.529 -0.798 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 14 ATOM 32000 H HG2 . GLU A 1 137 ? 7.308 18.542 0.964 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 14 ATOM 32001 H HG3 . GLU A 1 137 ? 7.084 17.539 -0.455 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 14 ATOM 32002 N N . SER A 1 138 ? 6.259 20.983 1.933 1.00 0.00 ? ? ? ? ? 138 SER A N 14 ATOM 32003 C CA . SER A 1 138 ? 6.475 22.118 2.814 1.00 0.00 ? ? ? ? ? 138 SER A CA 14 ATOM 32004 C C . SER A 1 138 ? 7.733 22.878 2.390 1.00 0.00 ? ? ? ? ? 138 SER A C 14 ATOM 32005 O O . SER A 1 138 ? 8.458 22.436 1.500 1.00 0.00 ? ? ? ? ? 138 SER A O 14 ATOM 32006 C CB . SER A 1 138 ? 6.592 21.668 4.272 1.00 0.00 ? ? ? ? ? 138 SER A CB 14 ATOM 32007 O OG . SER A 1 138 ? 5.912 22.552 5.159 1.00 0.00 ? ? ? ? ? 138 SER A OG 14 ATOM 32008 H H . SER A 1 138 ? 6.919 20.238 2.033 1.00 0.00 ? ? ? ? ? 138 SER A H 14 ATOM 32009 H HA . SER A 1 138 ? 5.591 22.745 2.698 1.00 0.00 ? ? ? ? ? 138 SER A HA 14 ATOM 32010 H HB2 . SER A 1 138 ? 6.183 20.664 4.376 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 14 ATOM 32011 H HB3 . SER A 1 138 ? 7.645 21.614 4.551 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 14 ATOM 32012 H HG . SER A 1 138 ? 6.457 22.692 5.986 1.00 0.00 ? ? ? ? ? 138 SER A HG 14 ATOM 32013 N N . SER A 1 139 ? 7.953 24.007 3.046 1.00 0.00 ? ? ? ? ? 139 SER A N 14 ATOM 32014 C CA . SER A 1 139 ? 9.111 24.833 2.748 1.00 0.00 ? ? ? ? ? 139 SER A CA 14 ATOM 32015 C C . SER A 1 139 ? 9.599 25.528 4.020 1.00 0.00 ? ? ? ? ? 139 SER A C 14 ATOM 32016 O O . SER A 1 139 ? 8.932 26.422 4.539 1.00 0.00 ? ? ? ? ? 139 SER A O 14 ATOM 32017 C CB . SER A 1 139 ? 8.786 25.868 1.669 1.00 0.00 ? ? ? ? ? 139 SER A CB 14 ATOM 32018 O OG . SER A 1 139 ? 9.881 26.745 1.424 1.00 0.00 ? ? ? ? ? 139 SER A OG 14 ATOM 32019 H H . SER A 1 139 ? 7.357 24.359 3.769 1.00 0.00 ? ? ? ? ? 139 SER A H 14 ATOM 32020 H HA . SER A 1 139 ? 9.868 24.144 2.373 1.00 0.00 ? ? ? ? ? 139 SER A HA 14 ATOM 32021 H HB2 . SER A 1 139 ? 8.517 25.357 0.745 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 14 ATOM 32022 H HB3 . SER A 1 139 ? 7.917 26.450 1.975 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 14 ATOM 32023 H HG . SER A 1 139 ? 10.745 26.258 1.551 1.00 0.00 ? ? ? ? ? 139 SER A HG 14 ATOM 32024 N N . LYS A 1 140 ? 10.760 25.091 4.486 1.00 0.00 ? ? ? ? ? 140 LYS A N 14 ATOM 32025 C CA . LYS A 1 140 ? 11.346 25.660 5.688 1.00 0.00 ? ? ? ? ? 140 LYS A CA 14 ATOM 32026 C C . LYS A 1 140 ? 12.838 25.908 5.455 1.00 0.00 ? ? ? ? ? 140 LYS A C 14 ATOM 32027 O O . LYS A 1 140 ? 13.457 25.251 4.619 1.00 0.00 ? ? ? ? ? 140 LYS A O 14 ATOM 32028 C CB . LYS A 1 140 ? 11.053 24.773 6.899 1.00 0.00 ? ? ? ? ? 140 LYS A CB 14 ATOM 32029 C CG . LYS A 1 140 ? 12.094 23.659 7.029 1.00 0.00 ? ? ? ? ? 140 LYS A CG 14 ATOM 32030 C CD . LYS A 1 140 ? 11.808 22.780 8.248 1.00 0.00 ? ? ? ? ? 140 LYS A CD 14 ATOM 32031 C CE . LYS A 1 140 ? 11.577 21.326 7.833 1.00 0.00 ? ? ? ? ? 140 LYS A CE 14 ATOM 32032 N NZ . LYS A 1 140 ? 12.793 20.518 8.075 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 14 ATOM 32033 H H . LYS A 1 140 ? 11.297 24.364 4.058 1.00 0.00 ? ? ? ? ? 140 LYS A H 14 ATOM 32034 H HA . LYS A 1 140 ? 10.860 26.619 5.866 1.00 0.00 ? ? ? ? ? 140 LYS A HA 14 ATOM 32035 H HB2 . LYS A 1 140 ? 11.047 25.378 7.806 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 14 ATOM 32036 H HB3 . LYS A 1 140 ? 10.058 24.336 6.802 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 14 ATOM 32037 H HG2 . LYS A 1 140 ? 12.091 23.047 6.126 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 14 ATOM 32038 H HG3 . LYS A 1 140 ? 13.089 24.095 7.115 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 14 ATOM 32039 H HD2 . LYS A 1 140 ? 12.645 22.835 8.944 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 14 ATOM 32040 H HD3 . LYS A 1 140 ? 10.931 23.156 8.774 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 14 ATOM 32041 H HE2 . LYS A 1 140 ? 10.739 20.910 8.394 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 14 ATOM 32042 H HE3 . LYS A 1 140 ? 11.307 21.280 6.778 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 14 ATOM 32043 H HZ1 . LYS A 1 140 ? 13.595 21.016 7.745 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 14 ATOM 32044 H HZ2 . LYS A 1 140 ? 12.889 20.345 9.055 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 14 ATOM 32045 H HZ3 . LYS A 1 140 ? 12.717 19.647 7.589 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 14 ATOM 32046 N N . PRO A 1 141 ? 13.386 26.883 6.228 1.00 0.00 ? ? ? ? ? 141 PRO A N 14 ATOM 32047 C CA . PRO A 1 141 ? 14.794 27.226 6.114 1.00 0.00 ? ? ? ? ? 141 PRO A CA 14 ATOM 32048 C C . PRO A 1 141 ? 15.673 26.161 6.773 1.00 0.00 ? ? ? ? ? 141 PRO A C 14 ATOM 32049 O O . PRO A 1 141 ? 15.168 25.155 7.269 1.00 0.00 ? ? ? ? ? 141 PRO A O 14 ATOM 32050 C CB . PRO A 1 141 ? 14.920 28.591 6.770 1.00 0.00 ? ? ? ? ? 141 PRO A CB 14 ATOM 32051 C CG . PRO A 1 141 ? 13.681 28.754 7.635 1.00 0.00 ? ? ? ? ? 141 PRO A CG 14 ATOM 32052 C CD . PRO A 1 141 ? 12.684 27.682 7.227 1.00 0.00 ? ? ? ? ? 141 PRO A CD 14 ATOM 32053 H HA . PRO A 1 141 ? 15.068 27.250 5.152 1.00 0.00 ? ? ? ? ? 141 PRO A HA 14 ATOM 32054 H HB2 . PRO A 1 141 ? 15.827 28.652 7.372 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 14 ATOM 32055 H HB3 . PRO A 1 141 ? 14.981 29.381 6.022 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 14 ATOM 32056 H HG2 . PRO A 1 141 ? 13.937 28.656 8.691 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 14 ATOM 32057 H HG3 . PRO A 1 141 ? 13.251 29.747 7.502 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 14 ATOM 32058 H HD2 . PRO A 1 141 ? 12.384 27.074 8.081 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 14 ATOM 32059 H HD3 . PRO A 1 141 ? 11.776 28.123 6.816 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 14 ATOM 32060 N N . ASN A 1 142 ? 16.972 26.419 6.756 1.00 0.00 ? ? ? ? ? 142 ASN A N 14 ATOM 32061 C CA . ASN A 1 142 ? 17.926 25.496 7.346 1.00 0.00 ? ? ? ? ? 142 ASN A CA 14 ATOM 32062 C C . ASN A 1 142 ? 18.671 26.196 8.484 1.00 0.00 ? ? ? ? ? 142 ASN A C 14 ATOM 32063 O O . ASN A 1 142 ? 18.556 25.800 9.643 1.00 0.00 ? ? ? ? ? 142 ASN A O 14 ATOM 32064 C CB . ASN A 1 142 ? 18.960 25.038 6.315 1.00 0.00 ? ? ? ? ? 142 ASN A CB 14 ATOM 32065 C CG . ASN A 1 142 ? 18.279 24.559 5.032 1.00 0.00 ? ? ? ? ? 142 ASN A CG 14 ATOM 32066 O OD1 . ASN A 1 142 ? 18.326 25.202 3.996 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 14 ATOM 32067 N ND2 . ASN A 1 142 ? 17.645 23.397 5.157 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 14 ATOM 32068 H H . ASN A 1 142 ? 17.374 27.240 6.351 1.00 0.00 ? ? ? ? ? 142 ASN A H 14 ATOM 32069 H HA . ASN A 1 142 ? 17.330 24.652 7.695 1.00 0.00 ? ? ? ? ? 142 ASN A HA 14 ATOM 32070 H HB2 . ASN A 1 142 ? 19.638 25.860 6.086 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 14 ATOM 32071 H HB3 . ASN A 1 142 ? 19.564 24.233 6.733 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 14 ATOM 32072 H HD21 . ASN A 1 142 ? 17.645 22.920 6.036 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 14 ATOM 32073 H HD22 . ASN A 1 142 ? 17.169 22.999 4.373 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 14 ATOM 32074 N N . SER A 1 143 ? 19.418 27.226 8.114 1.00 0.00 ? ? ? ? ? 143 SER A N 14 ATOM 32075 C CA . SER A 1 143 ? 20.182 27.985 9.089 1.00 0.00 ? ? ? ? ? 143 SER A CA 14 ATOM 32076 C C . SER A 1 143 ? 20.347 29.430 8.614 1.00 0.00 ? ? ? ? ? 143 SER A C 14 ATOM 32077 O O . SER A 1 143 ? 19.798 29.815 7.583 1.00 0.00 ? ? ? ? ? 143 SER A O 14 ATOM 32078 C CB . SER A 1 143 ? 21.551 27.348 9.335 1.00 0.00 ? ? ? ? ? 143 SER A CB 14 ATOM 32079 O OG . SER A 1 143 ? 22.256 27.987 10.395 1.00 0.00 ? ? ? ? ? 143 SER A OG 14 ATOM 32080 H H . SER A 1 143 ? 19.507 27.542 7.169 1.00 0.00 ? ? ? ? ? 143 SER A H 14 ATOM 32081 H HA . SER A 1 143 ? 19.595 27.949 10.007 1.00 0.00 ? ? ? ? ? 143 SER A HA 14 ATOM 32082 H HB2 . SER A 1 143 ? 21.422 26.291 9.571 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 14 ATOM 32083 H HB3 . SER A 1 143 ? 22.144 27.400 8.422 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 14 ATOM 32084 H HG . SER A 1 143 ? 21.685 28.018 11.216 1.00 0.00 ? ? ? ? ? 143 SER A HG 14 ATOM 32085 N N . LEU A 1 144 ? 21.106 30.191 9.389 1.00 0.00 ? ? ? ? ? 144 LEU A N 14 ATOM 32086 C CA . LEU A 1 144 ? 21.350 31.585 9.061 1.00 0.00 ? ? ? ? ? 144 LEU A CA 14 ATOM 32087 C C . LEU A 1 144 ? 22.808 31.755 8.629 1.00 0.00 ? ? ? ? ? 144 LEU A C 14 ATOM 32088 O O . LEU A 1 144 ? 23.722 31.318 9.328 1.00 0.00 ? ? ? ? ? 144 LEU A O 14 ATOM 32089 C CB . LEU A 1 144 ? 20.945 32.490 10.226 1.00 0.00 ? ? ? ? ? 144 LEU A CB 14 ATOM 32090 C CG . LEU A 1 144 ? 19.506 32.339 10.723 1.00 0.00 ? ? ? ? ? 144 LEU A CG 14 ATOM 32091 C CD1 . LEU A 1 144 ? 19.469 32.106 12.235 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 14 ATOM 32092 C CD2 . LEU A 1 144 ? 18.654 33.539 10.307 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 14 ATOM 32093 H H . LEU A 1 144 ? 21.549 29.870 10.226 1.00 0.00 ? ? ? ? ? 144 LEU A H 14 ATOM 32094 H HA . LEU A 1 144 ? 20.708 31.839 8.217 1.00 0.00 ? ? ? ? ? 144 LEU A HA 14 ATOM 32095 H HB2 . LEU A 1 144 ? 21.619 32.296 11.061 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 14 ATOM 32096 H HB3 . LEU A 1 144 ? 21.098 33.526 9.926 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 14 ATOM 32097 H HG . LEU A 1 144 ? 19.072 31.457 10.251 1.00 0.00 ? ? ? ? ? 144 LEU A HG 14 ATOM 32098 H HD11 . LEU A 1 144 ? 18.537 32.500 12.640 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 14 ATOM 32099 H HD12 . LEU A 1 144 ? 19.532 31.038 12.440 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 14 ATOM 32100 H HD13 . LEU A 1 144 ? 20.312 32.616 12.701 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 14 ATOM 32101 H HD21 . LEU A 1 144 ? 18.261 33.376 9.303 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 14 ATOM 32102 H HD22 . LEU A 1 144 ? 17.825 33.657 11.006 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 14 ATOM 32103 H HD23 . LEU A 1 144 ? 19.267 34.441 10.315 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 14 ATOM 32104 N N . MET A 1 145 ? 22.981 32.391 7.479 1.00 0.00 ? ? ? ? ? 145 MET A N 14 ATOM 32105 C CA . MET A 1 145 ? 24.313 32.623 6.946 1.00 0.00 ? ? ? ? ? 145 MET A CA 14 ATOM 32106 C C . MET A 1 145 ? 25.152 33.461 7.913 1.00 0.00 ? ? ? ? ? 145 MET A C 14 ATOM 32107 O O . MET A 1 145 ? 24.681 34.469 8.436 1.00 0.00 ? ? ? ? ? 145 MET A O 14 ATOM 32108 C CB . MET A 1 145 ? 24.205 33.349 5.603 1.00 0.00 ? ? ? ? ? 145 MET A CB 14 ATOM 32109 C CG . MET A 1 145 ? 24.796 32.503 4.473 1.00 0.00 ? ? ? ? ? 145 MET A CG 14 ATOM 32110 S SD . MET A 1 145 ? 25.157 33.534 3.062 1.00 0.00 ? ? ? ? ? 145 MET A SD 14 ATOM 32111 C CE . MET A 1 145 ? 26.718 34.230 3.579 1.00 0.00 ? ? ? ? ? 145 MET A CE 14 ATOM 32112 H H . MET A 1 145 ? 22.233 32.743 6.916 1.00 0.00 ? ? ? ? ? 145 MET A H 14 ATOM 32113 H HA . MET A 1 145 ? 24.758 31.636 6.828 1.00 0.00 ? ? ? ? ? 145 MET A HA 14 ATOM 32114 H HB2 . MET A 1 145 ? 23.160 33.571 5.388 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 14 ATOM 32115 H HB3 . MET A 1 145 ? 24.728 34.304 5.658 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 14 ATOM 32116 H HG2 . MET A 1 145 ? 25.705 32.008 4.815 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 14 ATOM 32117 H HG3 . MET A 1 145 ? 24.093 31.718 4.190 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 14 ATOM 32118 H HE1 . MET A 1 145 ? 26.724 34.344 4.663 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 14 ATOM 32119 H HE2 . MET A 1 145 ? 27.529 33.566 3.279 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 14 ATOM 32120 H HE3 . MET A 1 145 ? 26.854 35.204 3.111 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 14 ATOM 32121 N N . LEU A 1 146 ? 26.381 33.011 8.121 1.00 0.00 ? ? ? ? ? 146 LEU A N 14 ATOM 32122 C CA . LEU A 1 146 ? 27.290 33.706 9.016 1.00 0.00 ? ? ? ? ? 146 LEU A CA 14 ATOM 32123 C C . LEU A 1 146 ? 27.427 35.162 8.567 1.00 0.00 ? ? ? ? ? 146 LEU A C 14 ATOM 32124 O O . LEU A 1 146 ? 27.085 35.502 7.436 1.00 0.00 ? ? ? ? ? 146 LEU A O 14 ATOM 32125 C CB . LEU A 1 146 ? 28.625 32.963 9.107 1.00 0.00 ? ? ? ? ? 146 LEU A CB 14 ATOM 32126 C CG . LEU A 1 146 ? 28.892 32.224 10.420 1.00 0.00 ? ? ? ? ? 146 LEU A CG 14 ATOM 32127 C CD1 . LEU A 1 146 ? 28.383 30.783 10.351 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 14 ATOM 32128 C CD2 . LEU A 1 146 ? 30.374 32.291 10.794 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 14 ATOM 32129 H H . LEU A 1 146 ? 26.756 32.190 7.691 1.00 0.00 ? ? ? ? ? 146 LEU A H 14 ATOM 32130 H HA . LEU A 1 146 ? 26.845 33.691 10.011 1.00 0.00 ? ? ? ? ? 146 LEU A HA 14 ATOM 32131 H HB2 . LEU A 1 146 ? 28.673 32.242 8.291 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 14 ATOM 32132 H HB3 . LEU A 1 146 ? 29.429 33.680 8.947 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 14 ATOM 32133 H HG . LEU A 1 146 ? 28.337 32.724 11.213 1.00 0.00 ? ? ? ? ? 146 LEU A HG 14 ATOM 32134 H HD11 . LEU A 1 146 ? 29.202 30.097 10.567 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 14 ATOM 32135 H HD12 . LEU A 1 146 ? 27.589 30.642 11.085 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 14 ATOM 32136 H HD13 . LEU A 1 146 ? 27.994 30.582 9.353 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 14 ATOM 32137 H HD21 . LEU A 1 146 ? 30.982 32.166 9.898 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 14 ATOM 32138 H HD22 . LEU A 1 146 ? 30.591 33.258 11.248 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 14 ATOM 32139 H HD23 . LEU A 1 146 ? 30.606 31.496 11.504 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 14 ATOM 32140 N N . SER A 1 147 ? 27.929 35.984 9.478 1.00 0.00 ? ? ? ? ? 147 SER A N 14 ATOM 32141 C CA . SER A 1 147 ? 28.115 37.396 9.190 1.00 0.00 ? ? ? ? ? 147 SER A CA 14 ATOM 32142 C C . SER A 1 147 ? 26.782 38.137 9.319 1.00 0.00 ? ? ? ? ? 147 SER A C 14 ATOM 32143 O O . SER A 1 147 ? 26.585 38.908 10.257 1.00 0.00 ? ? ? ? ? 147 SER A O 14 ATOM 32144 C CB . SER A 1 147 ? 28.702 37.600 7.792 1.00 0.00 ? ? ? ? ? 147 SER A CB 14 ATOM 32145 O OG . SER A 1 147 ? 29.595 38.710 7.744 1.00 0.00 ? ? ? ? ? 147 SER A OG 14 ATOM 32146 H H . SER A 1 147 ? 28.205 35.700 10.396 1.00 0.00 ? ? ? ? ? 147 SER A H 14 ATOM 32147 H HA . SER A 1 147 ? 28.824 37.752 9.937 1.00 0.00 ? ? ? ? ? 147 SER A HA 14 ATOM 32148 H HB2 . SER A 1 147 ? 29.230 36.697 7.485 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 14 ATOM 32149 H HB3 . SER A 1 147 ? 27.893 37.755 7.078 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 14 ATOM 32150 H HG . SER A 1 147 ? 30.024 38.842 8.638 1.00 0.00 ? ? ? ? ? 147 SER A HG 14 ATOM 32151 N N . GLY A 1 148 ? 25.902 37.876 8.364 1.00 0.00 ? ? ? ? ? 148 GLY A N 14 ATOM 32152 C CA . GLY A 1 148 ? 24.594 38.509 8.360 1.00 0.00 ? ? ? ? ? 148 GLY A CA 14 ATOM 32153 C C . GLY A 1 148 ? 23.590 37.686 7.550 1.00 0.00 ? ? ? ? ? 148 GLY A C 14 ATOM 32154 O O . GLY A 1 148 ? 23.948 37.080 6.541 1.00 0.00 ? ? ? ? ? 148 GLY A O 14 ATOM 32155 H H . GLY A 1 148 ? 26.070 37.248 7.605 1.00 0.00 ? ? ? ? ? 148 GLY A H 14 ATOM 32156 H HA2 . GLY A 1 148 ? 24.236 38.620 9.383 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 14 ATOM 32157 H HA3 . GLY A 1 148 ? 24.672 39.511 7.938 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 14 ATOM 32158 N N . PRO A 1 149 ? 22.319 37.691 8.035 1.00 0.00 ? ? ? ? ? 149 PRO A N 14 ATOM 32159 C CA . PRO A 1 149 ? 21.260 36.952 7.367 1.00 0.00 ? ? ? ? ? 149 PRO A CA 14 ATOM 32160 C C . PRO A 1 149 ? 20.813 37.668 6.091 1.00 0.00 ? ? ? ? ? 149 PRO A C 14 ATOM 32161 O O . PRO A 1 149 ? 21.208 38.806 5.842 1.00 0.00 ? ? ? ? ? 149 PRO A O 14 ATOM 32162 C CB . PRO A 1 149 ? 20.152 36.833 8.401 1.00 0.00 ? ? ? ? ? 149 PRO A CB 14 ATOM 32163 C CG . PRO A 1 149 ? 20.437 37.902 9.443 1.00 0.00 ? ? ? ? ? 149 PRO A CG 14 ATOM 32164 C CD . PRO A 1 149 ? 21.858 38.397 9.226 1.00 0.00 ? ? ? ? ? 149 PRO A CD 14 ATOM 32165 H HA . PRO A 1 149 ? 21.594 36.055 7.076 1.00 0.00 ? ? ? ? ? 149 PRO A HA 14 ATOM 32166 H HB2 . PRO A 1 149 ? 19.174 36.984 7.944 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 14 ATOM 32167 H HB3 . PRO A 1 149 ? 20.144 35.840 8.851 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 14 ATOM 32168 H HG2 . PRO A 1 149 ? 19.728 38.724 9.350 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 14 ATOM 32169 H HG3 . PRO A 1 149 ? 20.324 37.495 10.448 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 14 ATOM 32170 H HD2 . PRO A 1 149 ? 21.883 39.477 9.081 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 14 ATOM 32171 H HD3 . PRO A 1 149 ? 22.490 38.176 10.087 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 14 ATOM 32172 N N . SER A 1 150 ? 19.995 36.971 5.316 1.00 0.00 ? ? ? ? ? 150 SER A N 14 ATOM 32173 C CA . SER A 1 150 ? 19.490 37.525 4.071 1.00 0.00 ? ? ? ? ? 150 SER A CA 14 ATOM 32174 C C . SER A 1 150 ? 17.962 37.457 4.050 1.00 0.00 ? ? ? ? ? 150 SER A C 14 ATOM 32175 O O . SER A 1 150 ? 17.387 36.386 3.863 1.00 0.00 ? ? ? ? ? 150 SER A O 14 ATOM 32176 C CB . SER A 1 150 ? 20.071 36.787 2.864 1.00 0.00 ? ? ? ? ? 150 SER A CB 14 ATOM 32177 O OG . SER A 1 150 ? 19.473 35.506 2.683 1.00 0.00 ? ? ? ? ? 150 SER A OG 14 ATOM 32178 H H . SER A 1 150 ? 19.678 36.046 5.526 1.00 0.00 ? ? ? ? ? 150 SER A H 14 ATOM 32179 H HA . SER A 1 150 ? 19.827 38.562 4.060 1.00 0.00 ? ? ? ? ? 150 SER A HA 14 ATOM 32180 H HB2 . SER A 1 150 ? 19.921 37.387 1.966 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 14 ATOM 32181 H HB3 . SER A 1 150 ? 21.147 36.671 2.993 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 14 ATOM 32182 H HG . SER A 1 150 ? 18.479 35.598 2.622 1.00 0.00 ? ? ? ? ? 150 SER A HG 14 ATOM 32183 N N . SER A 1 151 ? 17.347 38.615 4.245 1.00 0.00 ? ? ? ? ? 151 SER A N 14 ATOM 32184 C CA . SER A 1 151 ? 15.896 38.700 4.251 1.00 0.00 ? ? ? ? ? 151 SER A CA 14 ATOM 32185 C C . SER A 1 151 ? 15.329 37.884 5.414 1.00 0.00 ? ? ? ? ? 151 SER A C 14 ATOM 32186 O O . SER A 1 151 ? 16.037 37.079 6.016 1.00 0.00 ? ? ? ? ? 151 SER A O 14 ATOM 32187 C CB . SER A 1 151 ? 15.311 38.211 2.925 1.00 0.00 ? ? ? ? ? 151 SER A CB 14 ATOM 32188 O OG . SER A 1 151 ? 14.212 39.012 2.499 1.00 0.00 ? ? ? ? ? 151 SER A OG 14 ATOM 32189 H H . SER A 1 151 ? 17.822 39.482 4.396 1.00 0.00 ? ? ? ? ? 151 SER A H 14 ATOM 32190 H HA . SER A 1 151 ? 15.670 39.758 4.379 1.00 0.00 ? ? ? ? ? 151 SER A HA 14 ATOM 32191 H HB2 . SER A 1 151 ? 16.087 38.224 2.159 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 14 ATOM 32192 H HB3 . SER A 1 151 ? 14.985 37.176 3.031 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 14 ATOM 32193 H HG . SER A 1 151 ? 14.128 39.818 3.086 1.00 0.00 ? ? ? ? ? 151 SER A HG 14 ATOM 32194 N N . GLY A 1 152 ? 14.056 38.122 5.696 1.00 0.00 ? ? ? ? ? 152 GLY A N 14 ATOM 32195 C CA . GLY A 1 152 ? 13.385 37.419 6.777 1.00 0.00 ? ? ? ? ? 152 GLY A CA 14 ATOM 32196 C C . GLY A 1 152 ? 13.352 38.271 8.047 1.00 0.00 ? ? ? ? ? 152 GLY A C 14 ATOM 32197 O O . GLY A 1 152 ? 14.234 39.100 8.266 1.00 0.00 ? ? ? ? ? 152 GLY A O 14 ATOM 32198 H H . GLY A 1 152 ? 13.487 38.778 5.202 1.00 0.00 ? ? ? ? ? 152 GLY A H 14 ATOM 32199 H HA2 . GLY A 1 152 ? 12.368 37.168 6.476 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 14 ATOM 32200 H HA3 . GLY A 1 152 ? 13.899 36.479 6.979 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 14 ATOM 32201 N N . GLY A 1 1 ? -11.809 14.739 -28.999 1.00 0.00 ? ? ? ? ? 1 GLY A N 15 ATOM 32202 C CA . GLY A 1 1 ? -10.797 13.860 -29.561 1.00 0.00 ? ? ? ? ? 1 GLY A CA 15 ATOM 32203 C C . GLY A 1 1 ? -9.799 14.646 -30.414 1.00 0.00 ? ? ? ? ? 1 GLY A C 15 ATOM 32204 O O . GLY A 1 1 ? -9.939 15.857 -30.581 1.00 0.00 ? ? ? ? ? 1 GLY A O 15 ATOM 32205 H 1H . GLY A 1 1 ? -11.620 15.062 -28.072 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 15 ATOM 32206 H HA2 . GLY A 1 1 ? -10.268 13.348 -28.757 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 15 ATOM 32207 H HA3 . GLY A 1 1 ? -11.274 13.092 -30.168 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 15 ATOM 32208 N N . SER A 1 2 ? -8.816 13.926 -30.932 1.00 0.00 ? ? ? ? ? 2 SER A N 15 ATOM 32209 C CA . SER A 1 2 ? -7.796 14.540 -31.764 1.00 0.00 ? ? ? ? ? 2 SER A CA 15 ATOM 32210 C C . SER A 1 2 ? -6.823 15.340 -30.895 1.00 0.00 ? ? ? ? ? 2 SER A C 15 ATOM 32211 O O . SER A 1 2 ? -5.621 15.077 -30.900 1.00 0.00 ? ? ? ? ? 2 SER A O 15 ATOM 32212 C CB . SER A 1 2 ? -8.423 15.444 -32.827 1.00 0.00 ? ? ? ? ? 2 SER A CB 15 ATOM 32213 O OG . SER A 1 2 ? -7.631 15.506 -34.011 1.00 0.00 ? ? ? ? ? 2 SER A OG 15 ATOM 32214 H H . SER A 1 2 ? -8.710 12.941 -30.792 1.00 0.00 ? ? ? ? ? 2 SER A H 15 ATOM 32215 H HA . SER A 1 2 ? -7.282 13.711 -32.250 1.00 0.00 ? ? ? ? ? 2 SER A HA 15 ATOM 32216 H HB2 . SER A 1 2 ? -9.418 15.075 -33.076 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 15 ATOM 32217 H HB3 . SER A 1 2 ? -8.547 16.448 -32.422 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 15 ATOM 32218 H HG . SER A 1 2 ? -6.661 15.550 -33.771 1.00 0.00 ? ? ? ? ? 2 SER A HG 15 ATOM 32219 N N . SER A 1 3 ? -7.379 16.299 -30.169 1.00 0.00 ? ? ? ? ? 3 SER A N 15 ATOM 32220 C CA . SER A 1 3 ? -6.575 17.138 -29.296 1.00 0.00 ? ? ? ? ? 3 SER A CA 15 ATOM 32221 C C . SER A 1 3 ? -7.477 17.873 -28.302 1.00 0.00 ? ? ? ? ? 3 SER A C 15 ATOM 32222 O O . SER A 1 3 ? -8.461 18.497 -28.696 1.00 0.00 ? ? ? ? ? 3 SER A O 15 ATOM 32223 C CB . SER A 1 3 ? -5.748 18.140 -30.104 1.00 0.00 ? ? ? ? ? 3 SER A CB 15 ATOM 32224 O OG . SER A 1 3 ? -4.374 17.767 -30.170 1.00 0.00 ? ? ? ? ? 3 SER A OG 15 ATOM 32225 H H . SER A 1 3 ? -8.357 16.506 -30.171 1.00 0.00 ? ? ? ? ? 3 SER A H 15 ATOM 32226 H HA . SER A 1 3 ? -5.907 16.454 -28.773 1.00 0.00 ? ? ? ? ? 3 SER A HA 15 ATOM 32227 H HB2 . SER A 1 3 ? -6.152 18.213 -31.114 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 15 ATOM 32228 H HB3 . SER A 1 3 ? -5.835 19.128 -29.654 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 15 ATOM 32229 H HG . SER A 1 3 ? -4.006 17.979 -31.075 1.00 0.00 ? ? ? ? ? 3 SER A HG 15 ATOM 32230 N N . GLY A 1 4 ? -7.108 17.776 -27.034 1.00 0.00 ? ? ? ? ? 4 GLY A N 15 ATOM 32231 C CA . GLY A 1 4 ? -7.871 18.424 -25.980 1.00 0.00 ? ? ? ? ? 4 GLY A CA 15 ATOM 32232 C C . GLY A 1 4 ? -7.215 18.206 -24.615 1.00 0.00 ? ? ? ? ? 4 GLY A C 15 ATOM 32233 O O . GLY A 1 4 ? -6.237 17.468 -24.502 1.00 0.00 ? ? ? ? ? 4 GLY A O 15 ATOM 32234 H H . GLY A 1 4 ? -6.306 17.266 -26.722 1.00 0.00 ? ? ? ? ? 4 GLY A H 15 ATOM 32235 H HA2 . GLY A 1 4 ? -7.946 19.492 -26.186 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 15 ATOM 32236 H HA3 . GLY A 1 4 ? -8.887 18.029 -25.967 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 15 ATOM 32237 N N . SER A 1 5 ? -7.780 18.862 -23.612 1.00 0.00 ? ? ? ? ? 5 SER A N 15 ATOM 32238 C CA . SER A 1 5 ? -7.263 18.749 -22.259 1.00 0.00 ? ? ? ? ? 5 SER A CA 15 ATOM 32239 C C . SER A 1 5 ? -7.746 17.446 -21.620 1.00 0.00 ? ? ? ? ? 5 SER A C 15 ATOM 32240 O O . SER A 1 5 ? -8.740 16.868 -22.057 1.00 0.00 ? ? ? ? ? 5 SER A O 15 ATOM 32241 C CB . SER A 1 5 ? -7.685 19.947 -21.406 1.00 0.00 ? ? ? ? ? 5 SER A CB 15 ATOM 32242 O OG . SER A 1 5 ? -9.076 20.229 -21.534 1.00 0.00 ? ? ? ? ? 5 SER A OG 15 ATOM 32243 H H . SER A 1 5 ? -8.575 19.460 -23.712 1.00 0.00 ? ? ? ? ? 5 SER A H 15 ATOM 32244 H HA . SER A 1 5 ? -6.178 18.744 -22.364 1.00 0.00 ? ? ? ? ? 5 SER A HA 15 ATOM 32245 H HB2 . SER A 1 5 ? -7.450 19.749 -20.360 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 15 ATOM 32246 H HB3 . SER A 1 5 ? -7.109 20.824 -21.701 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 15 ATOM 32247 H HG . SER A 1 5 ? -9.607 19.592 -20.975 1.00 0.00 ? ? ? ? ? 5 SER A HG 15 ATOM 32248 N N . SER A 1 6 ? -7.022 17.021 -20.596 1.00 0.00 ? ? ? ? ? 6 SER A N 15 ATOM 32249 C CA . SER A 1 6 ? -7.364 15.797 -19.893 1.00 0.00 ? ? ? ? ? 6 SER A CA 15 ATOM 32250 C C . SER A 1 6 ? -6.734 15.800 -18.499 1.00 0.00 ? ? ? ? ? 6 SER A C 15 ATOM 32251 O O . SER A 1 6 ? -5.615 16.279 -18.320 1.00 0.00 ? ? ? ? ? 6 SER A O 15 ATOM 32252 C CB . SER A 1 6 ? -6.910 14.565 -20.678 1.00 0.00 ? ? ? ? ? 6 SER A CB 15 ATOM 32253 O OG . SER A 1 6 ? -7.880 14.157 -21.639 1.00 0.00 ? ? ? ? ? 6 SER A OG 15 ATOM 32254 H H . SER A 1 6 ? -6.215 17.498 -20.246 1.00 0.00 ? ? ? ? ? 6 SER A H 15 ATOM 32255 H HA . SER A 1 6 ? -8.452 15.801 -19.821 1.00 0.00 ? ? ? ? ? 6 SER A HA 15 ATOM 32256 H HB2 . SER A 1 6 ? -5.969 14.784 -21.182 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 15 ATOM 32257 H HB3 . SER A 1 6 ? -6.718 13.745 -19.986 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 15 ATOM 32258 H HG . SER A 1 6 ? -8.768 14.562 -21.422 1.00 0.00 ? ? ? ? ? 6 SER A HG 15 ATOM 32259 N N . GLY A 1 7 ? -7.480 15.260 -17.546 1.00 0.00 ? ? ? ? ? 7 GLY A N 15 ATOM 32260 C CA . GLY A 1 7 ? -7.008 15.194 -16.173 1.00 0.00 ? ? ? ? ? 7 GLY A CA 15 ATOM 32261 C C . GLY A 1 7 ? -7.338 13.839 -15.544 1.00 0.00 ? ? ? ? ? 7 GLY A C 15 ATOM 32262 O O . GLY A 1 7 ? -8.507 13.477 -15.421 1.00 0.00 ? ? ? ? ? 7 GLY A O 15 ATOM 32263 H H . GLY A 1 7 ? -8.389 14.873 -17.699 1.00 0.00 ? ? ? ? ? 7 GLY A H 15 ATOM 32264 H HA2 . GLY A 1 7 ? -5.930 15.359 -16.147 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 15 ATOM 32265 H HA3 . GLY A 1 7 ? -7.466 15.992 -15.589 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 15 ATOM 32266 N N . LYS A 1 8 ? -6.287 13.128 -15.162 1.00 0.00 ? ? ? ? ? 8 LYS A N 15 ATOM 32267 C CA . LYS A 1 8 ? -6.451 11.821 -14.549 1.00 0.00 ? ? ? ? ? 8 LYS A CA 15 ATOM 32268 C C . LYS A 1 8 ? -5.133 11.401 -13.895 1.00 0.00 ? ? ? ? ? 8 LYS A C 15 ATOM 32269 O O . LYS A 1 8 ? -4.057 11.736 -14.388 1.00 0.00 ? ? ? ? ? 8 LYS A O 15 ATOM 32270 C CB . LYS A 1 8 ? -6.981 10.812 -15.570 1.00 0.00 ? ? ? ? ? 8 LYS A CB 15 ATOM 32271 C CG . LYS A 1 8 ? -8.452 10.486 -15.306 1.00 0.00 ? ? ? ? ? 8 LYS A CG 15 ATOM 32272 C CD . LYS A 1 8 ? -9.250 10.456 -16.611 1.00 0.00 ? ? ? ? ? 8 LYS A CD 15 ATOM 32273 C CE . LYS A 1 8 ? -10.599 9.762 -16.414 1.00 0.00 ? ? ? ? ? 8 LYS A CE 15 ATOM 32274 N NZ . LYS A 1 8 ? -11.706 10.735 -16.543 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 15 ATOM 32275 H H . LYS A 1 8 ? -5.340 13.431 -15.266 1.00 0.00 ? ? ? ? ? 8 LYS A H 15 ATOM 32276 H HA . LYS A 1 8 ? -7.207 11.918 -13.770 1.00 0.00 ? ? ? ? ? 8 LYS A HA 15 ATOM 32277 H HB2 . LYS A 1 8 ? -6.869 11.215 -16.577 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 15 ATOM 32278 H HB3 . LYS A 1 8 ? -6.388 9.899 -15.525 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 15 ATOM 32279 H HG2 . LYS A 1 8 ? -8.530 9.521 -14.806 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 15 ATOM 32280 H HG3 . LYS A 1 8 ? -8.878 11.229 -14.632 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 15 ATOM 32281 H HD2 . LYS A 1 8 ? -9.409 11.474 -16.968 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 15 ATOM 32282 H HD3 . LYS A 1 8 ? -8.678 9.935 -17.379 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 15 ATOM 32283 H HE2 . LYS A 1 8 ? -10.717 8.967 -17.150 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 15 ATOM 32284 H HE3 . LYS A 1 8 ? -10.632 9.293 -15.430 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 15 ATOM 32285 H HZ1 . LYS A 1 8 ? -11.440 11.460 -17.180 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 15 ATOM 32286 H HZ2 . LYS A 1 8 ? -12.520 10.269 -16.890 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 15 ATOM 32287 H HZ3 . LYS A 1 8 ? -11.906 11.134 -15.648 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 15 ATOM 32288 N N . LYS A 1 9 ? -5.261 10.672 -12.796 1.00 0.00 ? ? ? ? ? 9 LYS A N 15 ATOM 32289 C CA . LYS A 1 9 ? -4.093 10.202 -12.070 1.00 0.00 ? ? ? ? ? 9 LYS A CA 15 ATOM 32290 C C . LYS A 1 9 ? -3.610 8.887 -12.686 1.00 0.00 ? ? ? ? ? 9 LYS A C 15 ATOM 32291 O O . LYS A 1 9 ? -4.395 8.151 -13.281 1.00 0.00 ? ? ? ? ? 9 LYS A O 15 ATOM 32292 C CB . LYS A 1 9 ? -4.396 10.105 -10.574 1.00 0.00 ? ? ? ? ? 9 LYS A CB 15 ATOM 32293 C CG . LYS A 1 9 ? -4.562 11.495 -9.957 1.00 0.00 ? ? ? ? ? 9 LYS A CG 15 ATOM 32294 C CD . LYS A 1 9 ? -5.984 12.020 -10.162 1.00 0.00 ? ? ? ? ? 9 LYS A CD 15 ATOM 32295 C CE . LYS A 1 9 ? -6.003 13.178 -11.162 1.00 0.00 ? ? ? ? ? 9 LYS A CE 15 ATOM 32296 N NZ . LYS A 1 9 ? -5.987 14.476 -10.453 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 15 ATOM 32297 H H . LYS A 1 9 ? -6.140 10.403 -12.402 1.00 0.00 ? ? ? ? ? 9 LYS A H 15 ATOM 32298 H HA . LYS A 1 9 ? -3.309 10.949 -12.193 1.00 0.00 ? ? ? ? ? 9 LYS A HA 15 ATOM 32299 H HB2 . LYS A 1 9 ? -5.305 9.524 -10.419 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 15 ATOM 32300 H HB3 . LYS A 1 9 ? -3.589 9.574 -10.069 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 15 ATOM 32301 H HG2 . LYS A 1 9 ? -4.336 11.454 -8.891 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 15 ATOM 32302 H HG3 . LYS A 1 9 ? -3.847 12.185 -10.407 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 15 ATOM 32303 H HD2 . LYS A 1 9 ? -6.625 11.214 -10.521 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 15 ATOM 32304 H HD3 . LYS A 1 9 ? -6.394 12.353 -9.208 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 15 ATOM 32305 H HE2 . LYS A 1 9 ? -5.139 13.108 -11.824 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 15 ATOM 32306 H HE3 . LYS A 1 9 ? -6.892 13.110 -11.790 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 15 ATOM 32307 H HZ1 . LYS A 1 9 ? -5.850 15.215 -11.113 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 15 ATOM 32308 H HZ2 . LYS A 1 9 ? -6.858 14.609 -9.981 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 15 ATOM 32309 H HZ3 . LYS A 1 9 ? -5.242 14.483 -9.786 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 15 ATOM 32310 N N . PRO A 1 10 ? -2.286 8.626 -12.517 1.00 0.00 ? ? ? ? ? 10 PRO A N 15 ATOM 32311 C CA . PRO A 1 10 ? -1.689 7.413 -13.050 1.00 0.00 ? ? ? ? ? 10 PRO A CA 15 ATOM 32312 C C . PRO A 1 10 ? -2.073 6.196 -12.204 1.00 0.00 ? ? ? ? ? 10 PRO A C 15 ATOM 32313 O O . PRO A 1 10 ? -2.003 6.242 -10.977 1.00 0.00 ? ? ? ? ? 10 PRO A O 15 ATOM 32314 C CB . PRO A 1 10 ? -0.193 7.682 -13.059 1.00 0.00 ? ? ? ? ? 10 PRO A CB 15 ATOM 32315 C CG . PRO A 1 10 ? 0.027 8.845 -12.105 1.00 0.00 ? ? ? ? ? 10 PRO A CG 15 ATOM 32316 C CD . PRO A 1 10 ? -1.326 9.475 -11.818 1.00 0.00 ? ? ? ? ? 10 PRO A CD 15 ATOM 32317 H HA . PRO A 1 10 ? -2.039 7.228 -13.968 1.00 0.00 ? ? ? ? ? 10 PRO A HA 15 ATOM 32318 H HB2 . PRO A 1 10 ? 0.364 6.802 -12.737 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 15 ATOM 32319 H HB3 . PRO A 1 10 ? 0.153 7.929 -14.063 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 15 ATOM 32320 H HG2 . PRO A 1 10 ? 0.491 8.498 -11.182 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 15 ATOM 32321 H HG3 . PRO A 1 10 ? 0.703 9.577 -12.546 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 15 ATOM 32322 H HD2 . PRO A 1 10 ? -1.530 9.504 -10.748 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 15 ATOM 32323 H HD3 . PRO A 1 10 ? -1.369 10.502 -12.179 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 15 ATOM 32324 N N . LEU A 1 11 ? -2.469 5.137 -12.895 1.00 0.00 ? ? ? ? ? 11 LEU A N 15 ATOM 32325 C CA . LEU A 1 11 ? -2.863 3.910 -12.223 1.00 0.00 ? ? ? ? ? 11 LEU A CA 15 ATOM 32326 C C . LEU A 1 11 ? -1.912 2.783 -12.630 1.00 0.00 ? ? ? ? ? 11 LEU A C 15 ATOM 32327 O O . LEU A 1 11 ? -1.846 2.415 -13.802 1.00 0.00 ? ? ? ? ? 11 LEU A O 15 ATOM 32328 C CB . LEU A 1 11 ? -4.337 3.601 -12.495 1.00 0.00 ? ? ? ? ? 11 LEU A CB 15 ATOM 32329 C CG . LEU A 1 11 ? -5.096 2.905 -11.363 1.00 0.00 ? ? ? ? ? 11 LEU A CG 15 ATOM 32330 C CD1 . LEU A 1 11 ? -6.584 3.254 -11.406 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 15 ATOM 32331 C CD2 . LEU A 1 11 ? -4.860 1.393 -11.394 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 15 ATOM 32332 H H . LEU A 1 11 ? -2.522 5.108 -13.893 1.00 0.00 ? ? ? ? ? 11 LEU A H 15 ATOM 32333 H HA . LEU A 1 11 ? -2.762 4.078 -11.151 1.00 0.00 ? ? ? ? ? 11 LEU A HA 15 ATOM 32334 H HB2 . LEU A 1 11 ? -4.847 4.535 -12.727 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 15 ATOM 32335 H HB3 . LEU A 1 11 ? -4.397 2.975 -13.385 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 15 ATOM 32336 H HG . LEU A 1 11 ? -4.706 3.272 -10.414 1.00 0.00 ? ? ? ? ? 11 LEU A HG 15 ATOM 32337 H HD11 . LEU A 1 11 ? -7.067 2.897 -10.496 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 15 ATOM 32338 H HD12 . LEU A 1 11 ? -6.702 4.335 -11.480 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 15 ATOM 32339 H HD13 . LEU A 1 11 ? -7.044 2.778 -12.272 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 15 ATOM 32340 H HD21 . LEU A 1 11 ? -3.792 1.194 -11.478 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 15 ATOM 32341 H HD22 . LEU A 1 11 ? -5.242 0.947 -10.475 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 15 ATOM 32342 H HD23 . LEU A 1 11 ? -5.379 0.962 -12.250 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 15 ATOM 32343 N N . SER A 1 12 ? -1.201 2.266 -11.639 1.00 0.00 ? ? ? ? ? 12 SER A N 15 ATOM 32344 C CA . SER A 1 12 ? -0.257 1.187 -11.879 1.00 0.00 ? ? ? ? ? 12 SER A CA 15 ATOM 32345 C C . SER A 1 12 ? -0.153 0.297 -10.640 1.00 0.00 ? ? ? ? ? 12 SER A C 15 ATOM 32346 O O . SER A 1 12 ? -0.558 0.696 -9.549 1.00 0.00 ? ? ? ? ? 12 SER A O 15 ATOM 32347 C CB . SER A 1 12 ? 1.121 1.735 -12.256 1.00 0.00 ? ? ? ? ? 12 SER A CB 15 ATOM 32348 O OG . SER A 1 12 ? 1.235 1.979 -13.655 1.00 0.00 ? ? ? ? ? 12 SER A OG 15 ATOM 32349 H H . SER A 1 12 ? -1.261 2.571 -10.689 1.00 0.00 ? ? ? ? ? 12 SER A H 15 ATOM 32350 H HA . SER A 1 12 ? -0.667 0.627 -12.720 1.00 0.00 ? ? ? ? ? 12 SER A HA 15 ATOM 32351 H HB2 . SER A 1 12 ? 1.304 2.661 -11.711 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 15 ATOM 32352 H HB3 . SER A 1 12 ? 1.890 1.027 -11.947 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 15 ATOM 32353 H HG . SER A 1 12 ? 1.584 2.902 -13.814 1.00 0.00 ? ? ? ? ? 12 SER A HG 15 ATOM 32354 N N . VAL A 1 13 ? 0.391 -0.893 -10.849 1.00 0.00 ? ? ? ? ? 13 VAL A N 15 ATOM 32355 C CA . VAL A 1 13 ? 0.553 -1.843 -9.762 1.00 0.00 ? ? ? ? ? 13 VAL A CA 15 ATOM 32356 C C . VAL A 1 13 ? 1.944 -2.475 -9.845 1.00 0.00 ? ? ? ? ? 13 VAL A C 15 ATOM 32357 O O . VAL A 1 13 ? 2.333 -2.992 -10.891 1.00 0.00 ? ? ? ? ? 13 VAL A O 15 ATOM 32358 C CB . VAL A 1 13 ? -0.576 -2.876 -9.797 1.00 0.00 ? ? ? ? ? 13 VAL A CB 15 ATOM 32359 C CG1 . VAL A 1 13 ? -0.321 -4.001 -8.792 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 15 ATOM 32360 C CG2 . VAL A 1 13 ? -1.933 -2.215 -9.548 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 15 ATOM 32361 H H . VAL A 1 13 ? 0.717 -1.210 -11.739 1.00 0.00 ? ? ? ? ? 13 VAL A H 15 ATOM 32362 H HA . VAL A 1 13 ? 0.474 -1.290 -8.826 1.00 0.00 ? ? ? ? ? 13 VAL A HA 15 ATOM 32363 H HB . VAL A 1 13 ? -0.596 -3.316 -10.795 1.00 0.00 ? ? ? ? ? 13 VAL A HB 15 ATOM 32364 H HG11 . VAL A 1 13 ? -0.654 -4.949 -9.216 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 15 ATOM 32365 H HG12 . VAL A 1 13 ? 0.745 -4.057 -8.571 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 15 ATOM 32366 H HG13 . VAL A 1 13 ? -0.873 -3.800 -7.874 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 15 ATOM 32367 H HG21 . VAL A 1 13 ? -2.729 -2.891 -9.860 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 15 ATOM 32368 H HG22 . VAL A 1 13 ? -2.039 -1.994 -8.486 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 15 ATOM 32369 H HG23 . VAL A 1 13 ? -1.996 -1.289 -10.120 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 15 ATOM 32370 N N . PHE A 1 14 ? 2.655 -2.412 -8.728 1.00 0.00 ? ? ? ? ? 14 PHE A N 15 ATOM 32371 C CA . PHE A 1 14 ? 3.994 -2.971 -8.662 1.00 0.00 ? ? ? ? ? 14 PHE A CA 15 ATOM 32372 C C . PHE A 1 14 ? 3.949 -4.499 -8.616 1.00 0.00 ? ? ? ? ? 14 PHE A C 15 ATOM 32373 O O . PHE A 1 14 ? 3.791 -5.088 -7.548 1.00 0.00 ? ? ? ? ? 14 PHE A O 15 ATOM 32374 C CB . PHE A 1 14 ? 4.631 -2.453 -7.371 1.00 0.00 ? ? ? ? ? 14 PHE A CB 15 ATOM 32375 C CG . PHE A 1 14 ? 5.987 -3.085 -7.048 1.00 0.00 ? ? ? ? ? 14 PHE A CG 15 ATOM 32376 C CD1 . PHE A 1 14 ? 6.104 -3.946 -6.002 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 15 ATOM 32377 C CD2 . PHE A 1 14 ? 7.074 -2.787 -7.808 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 15 ATOM 32378 C CE1 . PHE A 1 14 ? 7.361 -4.533 -5.702 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 15 ATOM 32379 C CE2 . PHE A 1 14 ? 8.332 -3.375 -7.509 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 15 ATOM 32380 C CZ . PHE A 1 14 ? 8.449 -4.235 -6.462 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 15 ATOM 32381 H H . PHE A 1 14 ? 2.331 -1.989 -7.882 1.00 0.00 ? ? ? ? ? 14 PHE A H 15 ATOM 32382 H HA . PHE A 1 14 ? 4.523 -2.651 -9.560 1.00 0.00 ? ? ? ? ? 14 PHE A HA 15 ATOM 32383 H HB2 . PHE A 1 14 ? 4.755 -1.372 -7.447 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 15 ATOM 32384 H HB3 . PHE A 1 14 ? 3.949 -2.638 -6.541 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 15 ATOM 32385 H HD1 . PHE A 1 14 ? 5.232 -4.185 -5.393 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 15 ATOM 32386 H HD2 . PHE A 1 14 ? 6.981 -2.098 -8.647 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 15 ATOM 32387 H HE1 . PHE A 1 14 ? 7.455 -5.223 -4.864 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 15 ATOM 32388 H HE2 . PHE A 1 14 ? 9.204 -3.136 -8.118 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 15 ATOM 32389 H HZ . PHE A 1 14 ? 9.415 -4.686 -6.232 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 15 ATOM 32390 N N . LYS A 1 15 ? 4.090 -5.099 -9.789 1.00 0.00 ? ? ? ? ? 15 LYS A N 15 ATOM 32391 C CA . LYS A 1 15 ? 4.067 -6.548 -9.897 1.00 0.00 ? ? ? ? ? 15 LYS A CA 15 ATOM 32392 C C . LYS A 1 15 ? 5.280 -7.128 -9.167 1.00 0.00 ? ? ? ? ? 15 LYS A C 15 ATOM 32393 O O . LYS A 1 15 ? 6.418 -6.912 -9.579 1.00 0.00 ? ? ? ? ? 15 LYS A O 15 ATOM 32394 C CB . LYS A 1 15 ? 3.968 -6.975 -11.363 1.00 0.00 ? ? ? ? ? 15 LYS A CB 15 ATOM 32395 C CG . LYS A 1 15 ? 2.771 -6.313 -12.048 1.00 0.00 ? ? ? ? ? 15 LYS A CG 15 ATOM 32396 C CD . LYS A 1 15 ? 1.457 -6.948 -11.590 1.00 0.00 ? ? ? ? ? 15 LYS A CD 15 ATOM 32397 C CE . LYS A 1 15 ? 0.265 -6.053 -11.936 1.00 0.00 ? ? ? ? ? 15 LYS A CE 15 ATOM 32398 N NZ . LYS A 1 15 ? -0.082 -6.185 -13.369 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 15 ATOM 32399 H H . LYS A 1 15 ? 4.217 -4.613 -10.654 1.00 0.00 ? ? ? ? ? 15 LYS A H 15 ATOM 32400 H HA . LYS A 1 15 ? 3.163 -6.898 -9.398 1.00 0.00 ? ? ? ? ? 15 LYS A HA 15 ATOM 32401 H HB2 . LYS A 1 15 ? 4.886 -6.706 -11.887 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 15 ATOM 32402 H HB3 . LYS A 1 15 ? 3.873 -8.059 -11.424 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 15 ATOM 32403 H HG2 . LYS A 1 15 ? 2.762 -5.246 -11.821 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 15 ATOM 32404 H HG3 . LYS A 1 15 ? 2.868 -6.408 -13.129 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 15 ATOM 32405 H HD2 . LYS A 1 15 ? 1.335 -7.922 -12.063 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 15 ATOM 32406 H HD3 . LYS A 1 15 ? 1.487 -7.119 -10.514 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 15 ATOM 32407 H HE2 . LYS A 1 15 ? -0.593 -6.326 -11.321 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 15 ATOM 32408 H HE3 . LYS A 1 15 ? 0.504 -5.015 -11.708 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 15 ATOM 32409 H HZ1 . LYS A 1 15 ? 0.360 -5.453 -13.888 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 15 ATOM 32410 H HZ2 . LYS A 1 15 ? 0.233 -7.072 -13.708 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 15 ATOM 32411 H HZ3 . LYS A 1 15 ? -1.074 -6.119 -13.479 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 15 ATOM 32412 N N . GLY A 1 16 ? 4.995 -7.855 -8.097 1.00 0.00 ? ? ? ? ? 16 GLY A N 15 ATOM 32413 C CA . GLY A 1 16 ? 6.048 -8.468 -7.306 1.00 0.00 ? ? ? ? ? 16 GLY A CA 15 ATOM 32414 C C . GLY A 1 16 ? 6.221 -9.943 -7.674 1.00 0.00 ? ? ? ? ? 16 GLY A C 15 ATOM 32415 O O . GLY A 1 16 ? 5.321 -10.554 -8.247 1.00 0.00 ? ? ? ? ? 16 GLY A O 15 ATOM 32416 H H . GLY A 1 16 ? 4.066 -8.026 -7.769 1.00 0.00 ? ? ? ? ? 16 GLY A H 15 ATOM 32417 H HA2 . GLY A 1 16 ? 6.986 -7.936 -7.468 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 15 ATOM 32418 H HA3 . GLY A 1 16 ? 5.811 -8.379 -6.246 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 15 ATOM 32419 N N . PRO A 1 17 ? 7.416 -10.487 -7.319 1.00 0.00 ? ? ? ? ? 17 PRO A N 15 ATOM 32420 C CA . PRO A 1 17 ? 7.719 -11.879 -7.606 1.00 0.00 ? ? ? ? ? 17 PRO A CA 15 ATOM 32421 C C . PRO A 1 17 ? 6.973 -12.811 -6.649 1.00 0.00 ? ? ? ? ? 17 PRO A C 15 ATOM 32422 O O . PRO A 1 17 ? 6.878 -14.012 -6.895 1.00 0.00 ? ? ? ? ? 17 PRO A O 15 ATOM 32423 C CB . PRO A 1 17 ? 9.230 -11.986 -7.481 1.00 0.00 ? ? ? ? ? 17 PRO A CB 15 ATOM 32424 C CG . PRO A 1 17 ? 9.670 -10.772 -6.679 1.00 0.00 ? ? ? ? ? 17 PRO A CG 15 ATOM 32425 C CD . PRO A 1 17 ? 8.507 -9.794 -6.639 1.00 0.00 ? ? ? ? ? 17 PRO A CD 15 ATOM 32426 H HA . PRO A 1 17 ? 7.405 -12.121 -8.524 1.00 0.00 ? ? ? ? ? 17 PRO A HA 15 ATOM 32427 H HB2 . PRO A 1 17 ? 9.516 -12.910 -6.978 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 15 ATOM 32428 H HB3 . PRO A 1 17 ? 9.704 -11.998 -8.463 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 15 ATOM 32429 H HG2 . PRO A 1 17 ? 9.957 -11.065 -5.669 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 15 ATOM 32430 H HG3 . PRO A 1 17 ? 10.543 -10.308 -7.137 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 15 ATOM 32431 H HD2 . PRO A 1 17 ? 8.237 -9.541 -5.614 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 15 ATOM 32432 H HD3 . PRO A 1 17 ? 8.757 -8.860 -7.142 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 15 ATOM 32433 N N . LEU A 1 18 ? 6.461 -12.221 -5.579 1.00 0.00 ? ? ? ? ? 18 LEU A N 15 ATOM 32434 C CA . LEU A 1 18 ? 5.725 -12.983 -4.584 1.00 0.00 ? ? ? ? ? 18 LEU A CA 15 ATOM 32435 C C . LEU A 1 18 ? 4.352 -12.344 -4.372 1.00 0.00 ? ? ? ? ? 18 LEU A C 15 ATOM 32436 O O . LEU A 1 18 ? 3.342 -12.859 -4.851 1.00 0.00 ? ? ? ? ? 18 LEU A O 15 ATOM 32437 C CB . LEU A 1 18 ? 6.545 -13.121 -3.300 1.00 0.00 ? ? ? ? ? 18 LEU A CB 15 ATOM 32438 C CG . LEU A 1 18 ? 8.061 -13.225 -3.480 1.00 0.00 ? ? ? ? ? 18 LEU A CG 15 ATOM 32439 C CD1 . LEU A 1 18 ? 8.791 -12.932 -2.168 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 15 ATOM 32440 C CD2 . LEU A 1 18 ? 8.452 -14.585 -4.062 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 15 ATOM 32441 H H . LEU A 1 18 ? 6.542 -11.243 -5.387 1.00 0.00 ? ? ? ? ? 18 LEU A H 15 ATOM 32442 H HA . LEU A 1 18 ? 5.581 -13.988 -4.983 1.00 0.00 ? ? ? ? ? 18 LEU A HA 15 ATOM 32443 H HB2 . LEU A 1 18 ? 6.333 -12.262 -2.664 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 15 ATOM 32444 H HB3 . LEU A 1 18 ? 6.201 -14.006 -2.766 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 15 ATOM 32445 H HG . LEU A 1 18 ? 8.373 -12.466 -4.198 1.00 0.00 ? ? ? ? ? 18 LEU A HG 15 ATOM 32446 H HD11 . LEU A 1 18 ? 9.867 -12.978 -2.332 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 15 ATOM 32447 H HD12 . LEU A 1 18 ? 8.519 -11.937 -1.815 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 15 ATOM 32448 H HD13 . LEU A 1 18 ? 8.505 -13.672 -1.420 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 15 ATOM 32449 H HD21 . LEU A 1 18 ? 7.872 -15.368 -3.576 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 15 ATOM 32450 H HD22 . LEU A 1 18 ? 8.249 -14.594 -5.133 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 15 ATOM 32451 H HD23 . LEU A 1 18 ? 9.514 -14.761 -3.892 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 15 ATOM 32452 N N . LEU A 1 19 ? 4.357 -11.231 -3.652 1.00 0.00 ? ? ? ? ? 19 LEU A N 15 ATOM 32453 C CA . LEU A 1 19 ? 3.124 -10.516 -3.370 1.00 0.00 ? ? ? ? ? 19 LEU A CA 15 ATOM 32454 C C . LEU A 1 19 ? 3.092 -9.222 -4.186 1.00 0.00 ? ? ? ? ? 19 LEU A C 15 ATOM 32455 O O . LEU A 1 19 ? 4.107 -8.540 -4.314 1.00 0.00 ? ? ? ? ? 19 LEU A O 15 ATOM 32456 C CB . LEU A 1 19 ? 2.964 -10.298 -1.864 1.00 0.00 ? ? ? ? ? 19 LEU A CB 15 ATOM 32457 C CG . LEU A 1 19 ? 1.540 -10.416 -1.318 1.00 0.00 ? ? ? ? ? 19 LEU A CG 15 ATOM 32458 C CD1 . LEU A 1 19 ? 0.517 -9.923 -2.342 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 15 ATOM 32459 C CD2 . LEU A 1 19 ? 1.246 -11.844 -0.856 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 15 ATOM 32460 H H . LEU A 1 19 ? 5.182 -10.819 -3.266 1.00 0.00 ? ? ? ? ? 19 LEU A H 15 ATOM 32461 H HA . LEU A 1 19 ? 2.298 -11.150 -3.694 1.00 0.00 ? ? ? ? ? 19 LEU A HA 15 ATOM 32462 H HB2 . LEU A 1 19 ? 3.593 -11.020 -1.344 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 15 ATOM 32463 H HB3 . LEU A 1 19 ? 3.346 -9.307 -1.618 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 15 ATOM 32464 H HG . LEU A 1 19 ? 1.456 -9.771 -0.443 1.00 0.00 ? ? ? ? ? 19 LEU A HG 15 ATOM 32465 H HD11 . LEU A 1 19 ? 0.817 -8.943 -2.714 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 15 ATOM 32466 H HD12 . LEU A 1 19 ? 0.466 -10.627 -3.173 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 15 ATOM 32467 H HD13 . LEU A 1 19 ? -0.463 -9.848 -1.871 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 15 ATOM 32468 H HD21 . LEU A 1 19 ? 0.213 -12.098 -1.095 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 15 ATOM 32469 H HD22 . LEU A 1 19 ? 1.917 -12.536 -1.365 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 15 ATOM 32470 H HD23 . LEU A 1 19 ? 1.398 -11.917 0.221 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 15 ATOM 32471 N N . HIS A 1 20 ? 1.915 -8.924 -4.717 1.00 0.00 ? ? ? ? ? 20 HIS A N 15 ATOM 32472 C CA . HIS A 1 20 ? 1.737 -7.725 -5.517 1.00 0.00 ? ? ? ? ? 20 HIS A CA 15 ATOM 32473 C C . HIS A 1 20 ? 1.402 -6.544 -4.603 1.00 0.00 ? ? ? ? ? 20 HIS A C 15 ATOM 32474 O O . HIS A 1 20 ? 0.910 -6.734 -3.492 1.00 0.00 ? ? ? ? ? 20 HIS A O 15 ATOM 32475 C CB . HIS A 1 20 ? 0.687 -7.949 -6.606 1.00 0.00 ? ? ? ? ? 20 HIS A CB 15 ATOM 32476 C CG . HIS A 1 20 ? 1.211 -8.666 -7.827 1.00 0.00 ? ? ? ? ? 20 HIS A CG 15 ATOM 32477 N ND1 . HIS A 1 20 ? 0.569 -8.628 -9.053 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 15 ATOM 32478 C CD2 . HIS A 1 20 ? 2.323 -9.437 -7.999 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 15 ATOM 32479 C CE1 . HIS A 1 20 ? 1.270 -9.349 -9.915 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 15 ATOM 32480 N NE2 . HIS A 1 20 ? 2.357 -9.850 -9.260 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 15 ATOM 32481 H H . HIS A 1 20 ? 1.094 -9.485 -4.608 1.00 0.00 ? ? ? ? ? 20 HIS A H 15 ATOM 32482 H HA . HIS A 1 20 ? 2.691 -7.533 -6.009 1.00 0.00 ? ? ? ? ? 20 HIS A HA 15 ATOM 32483 H HB2 . HIS A 1 20 ? -0.140 -8.523 -6.187 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 15 ATOM 32484 H HB3 . HIS A 1 20 ? 0.282 -6.983 -6.910 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 15 ATOM 32485 H HD1 . HIS A 1 20 ? -0.281 -8.140 -9.253 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 15 ATOM 32486 H HD2 . HIS A 1 20 ? 3.058 -9.674 -7.230 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 15 ATOM 32487 H HE1 . HIS A 1 20 ? 1.023 -9.513 -10.964 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 15 ATOM 32488 N N . ILE A 1 21 ? 1.681 -5.350 -5.106 1.00 0.00 ? ? ? ? ? 21 ILE A N 15 ATOM 32489 C CA . ILE A 1 21 ? 1.415 -4.139 -4.349 1.00 0.00 ? ? ? ? ? 21 ILE A CA 15 ATOM 32490 C C . ILE A 1 21 ? 0.524 -3.211 -5.177 1.00 0.00 ? ? ? ? ? 21 ILE A C 15 ATOM 32491 O O . ILE A 1 21 ? 0.651 -3.150 -6.399 1.00 0.00 ? ? ? ? ? 21 ILE A O 15 ATOM 32492 C CB . ILE A 1 21 ? 2.725 -3.491 -3.897 1.00 0.00 ? ? ? ? ? 21 ILE A CB 15 ATOM 32493 C CG1 . ILE A 1 21 ? 3.715 -4.546 -3.399 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 15 ATOM 32494 C CG2 . ILE A 1 21 ? 2.468 -2.407 -2.848 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 15 ATOM 32495 C CD1 . ILE A 1 21 ? 3.432 -4.921 -1.943 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 15 ATOM 32496 H H . ILE A 1 21 ? 2.081 -5.204 -6.011 1.00 0.00 ? ? ? ? ? 21 ILE A H 15 ATOM 32497 H HA . ILE A 1 21 ? 0.871 -4.428 -3.450 1.00 0.00 ? ? ? ? ? 21 ILE A HA 15 ATOM 32498 H HB . ILE A 1 21 ? 3.180 -3.003 -4.759 1.00 0.00 ? ? ? ? ? 21 ILE A HB 15 ATOM 32499 H HG12 . ILE A 1 21 ? 3.650 -5.435 -4.027 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 15 ATOM 32500 H HG13 . ILE A 1 21 ? 4.733 -4.166 -3.489 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 15 ATOM 32501 H HG21 . ILE A 1 21 ? 3.372 -2.246 -2.262 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 15 ATOM 32502 H HG22 . ILE A 1 21 ? 2.187 -1.479 -3.346 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 15 ATOM 32503 H HG23 . ILE A 1 21 ? 1.660 -2.724 -2.189 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 15 ATOM 32504 H HD11 . ILE A 1 21 ? 4.278 -5.477 -1.540 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 15 ATOM 32505 H HD12 . ILE A 1 21 ? 3.280 -4.014 -1.358 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 15 ATOM 32506 H HD13 . ILE A 1 21 ? 2.535 -5.539 -1.895 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 15 ATOM 32507 N N . SER A 1 22 ? -0.358 -2.511 -4.479 1.00 0.00 ? ? ? ? ? 22 SER A N 15 ATOM 32508 C CA . SER A 1 22 ? -1.270 -1.589 -5.134 1.00 0.00 ? ? ? ? ? 22 SER A CA 15 ATOM 32509 C C . SER A 1 22 ? -1.721 -0.509 -4.148 1.00 0.00 ? ? ? ? ? 22 SER A C 15 ATOM 32510 O O . SER A 1 22 ? -2.196 -0.820 -3.057 1.00 0.00 ? ? ? ? ? 22 SER A O 15 ATOM 32511 C CB . SER A 1 22 ? -2.482 -2.326 -5.706 1.00 0.00 ? ? ? ? ? 22 SER A CB 15 ATOM 32512 O OG . SER A 1 22 ? -3.178 -1.542 -6.671 1.00 0.00 ? ? ? ? ? 22 SER A OG 15 ATOM 32513 H H . SER A 1 22 ? -0.455 -2.566 -3.485 1.00 0.00 ? ? ? ? ? 22 SER A H 15 ATOM 32514 H HA . SER A 1 22 ? -0.697 -1.147 -5.949 1.00 0.00 ? ? ? ? ? 22 SER A HA 15 ATOM 32515 H HB2 . SER A 1 22 ? -2.156 -3.259 -6.164 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 15 ATOM 32516 H HB3 . SER A 1 22 ? -3.162 -2.589 -4.895 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 15 ATOM 32517 H HG . SER A 1 22 ? -3.417 -0.652 -6.281 1.00 0.00 ? ? ? ? ? 22 SER A HG 15 ATOM 32518 N N . PRO A 1 23 ? -1.552 0.770 -4.578 1.00 0.00 ? ? ? ? ? 23 PRO A N 15 ATOM 32519 C CA . PRO A 1 23 ? -0.981 1.050 -5.885 1.00 0.00 ? ? ? ? ? 23 PRO A CA 15 ATOM 32520 C C . PRO A 1 23 ? 0.531 0.813 -5.885 1.00 0.00 ? ? ? ? ? 23 PRO A C 15 ATOM 32521 O O . PRO A 1 23 ? 1.095 0.377 -4.882 1.00 0.00 ? ? ? ? ? 23 PRO A O 15 ATOM 32522 C CB . PRO A 1 23 ? -1.356 2.494 -6.176 1.00 0.00 ? ? ? ? ? 23 PRO A CB 15 ATOM 32523 C CG . PRO A 1 23 ? -1.718 3.110 -4.834 1.00 0.00 ? ? ? ? ? 23 PRO A CG 15 ATOM 32524 C CD . PRO A 1 23 ? -1.898 1.978 -3.835 1.00 0.00 ? ? ? ? ? 23 PRO A CD 15 ATOM 32525 H HA . PRO A 1 23 ? -1.355 0.425 -6.569 1.00 0.00 ? ? ? ? ? 23 PRO A HA 15 ATOM 32526 H HB2 . PRO A 1 23 ? -0.526 3.027 -6.639 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 15 ATOM 32527 H HB3 . PRO A 1 23 ? -2.195 2.547 -6.869 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 15 ATOM 32528 H HG2 . PRO A 1 23 ? -0.933 3.790 -4.502 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 15 ATOM 32529 H HG3 . PRO A 1 23 ? -2.633 3.695 -4.917 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 15 ATOM 32530 H HD2 . PRO A 1 23 ? -1.251 2.108 -2.968 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 15 ATOM 32531 H HD3 . PRO A 1 23 ? -2.922 1.935 -3.466 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 15 ATOM 32532 N N . ALA A 1 24 ? 1.144 1.111 -7.021 1.00 0.00 ? ? ? ? ? 24 ALA A N 15 ATOM 32533 C CA . ALA A 1 24 ? 2.579 0.936 -7.165 1.00 0.00 ? ? ? ? ? 24 ALA A CA 15 ATOM 32534 C C . ALA A 1 24 ? 3.301 1.801 -6.129 1.00 0.00 ? ? ? ? ? 24 ALA A C 15 ATOM 32535 O O . ALA A 1 24 ? 3.515 1.371 -4.997 1.00 0.00 ? ? ? ? ? 24 ALA A O 15 ATOM 32536 C CB . ALA A 1 24 ? 2.994 1.275 -8.598 1.00 0.00 ? ? ? ? ? 24 ALA A CB 15 ATOM 32537 H H . ALA A 1 24 ? 0.678 1.465 -7.832 1.00 0.00 ? ? ? ? ? 24 ALA A H 15 ATOM 32538 H HA . ALA A 1 24 ? 2.807 -0.112 -6.972 1.00 0.00 ? ? ? ? ? 24 ALA A HA 15 ATOM 32539 H HB1 . ALA A 1 24 ? 3.085 0.356 -9.177 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 15 ATOM 32540 H HB2 . ALA A 1 24 ? 2.240 1.918 -9.052 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 15 ATOM 32541 H HB3 . ALA A 1 24 ? 3.953 1.793 -8.586 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 15 ATOM 32542 N N . GLU A 1 25 ? 3.655 3.005 -6.555 1.00 0.00 ? ? ? ? ? 25 GLU A N 15 ATOM 32543 C CA . GLU A 1 25 ? 4.348 3.934 -5.678 1.00 0.00 ? ? ? ? ? 25 GLU A CA 15 ATOM 32544 C C . GLU A 1 25 ? 3.699 5.318 -5.752 1.00 0.00 ? ? ? ? ? 25 GLU A C 15 ATOM 32545 O O . GLU A 1 25 ? 4.347 6.292 -6.129 1.00 0.00 ? ? ? ? ? 25 GLU A O 15 ATOM 32546 C CB . GLU A 1 25 ? 5.837 4.008 -6.024 1.00 0.00 ? ? ? ? ? 25 GLU A CB 15 ATOM 32547 C CG . GLU A 1 25 ? 6.040 4.354 -7.501 1.00 0.00 ? ? ? ? ? 25 GLU A CG 15 ATOM 32548 C CD . GLU A 1 25 ? 7.266 3.636 -8.069 1.00 0.00 ? ? ? ? ? 25 GLU A CD 15 ATOM 32549 O OE1 . GLU A 1 25 ? 7.943 4.254 -8.918 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 15 ATOM 32550 O OE2 . GLU A 1 25 ? 7.497 2.484 -7.641 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 15 ATOM 32551 H H . GLU A 1 25 ? 3.477 3.347 -7.477 1.00 0.00 ? ? ? ? ? 25 GLU A H 15 ATOM 32552 H HA . GLU A 1 25 ? 4.235 3.525 -4.675 1.00 0.00 ? ? ? ? ? 25 GLU A HA 15 ATOM 32553 H HB2 . GLU A 1 25 ? 6.322 4.759 -5.401 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 15 ATOM 32554 H HB3 . GLU A 1 25 ? 6.313 3.053 -5.802 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 15 ATOM 32555 H HG2 . GLU A 1 25 ? 5.153 4.073 -8.069 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 15 ATOM 32556 H HG3 . GLU A 1 25 ? 6.161 5.431 -7.612 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 15 ATOM 32557 N N . GLU A 1 26 ? 2.426 5.359 -5.386 1.00 0.00 ? ? ? ? ? 26 GLU A N 15 ATOM 32558 C CA . GLU A 1 26 ? 1.682 6.607 -5.405 1.00 0.00 ? ? ? ? ? 26 GLU A CA 15 ATOM 32559 C C . GLU A 1 26 ? 0.409 6.479 -4.565 1.00 0.00 ? ? ? ? ? 26 GLU A C 15 ATOM 32560 O O . GLU A 1 26 ? -0.566 5.868 -4.999 1.00 0.00 ? ? ? ? ? 26 GLU A O 15 ATOM 32561 C CB . GLU A 1 26 ? 1.353 7.026 -6.839 1.00 0.00 ? ? ? ? ? 26 GLU A CB 15 ATOM 32562 C CG . GLU A 1 26 ? 0.446 5.997 -7.517 1.00 0.00 ? ? ? ? ? 26 GLU A CG 15 ATOM 32563 C CD . GLU A 1 26 ? 0.858 5.779 -8.974 1.00 0.00 ? ? ? ? ? 26 GLU A CD 15 ATOM 32564 O OE1 . GLU A 1 26 ? 0.834 4.604 -9.400 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 15 ATOM 32565 O OE2 . GLU A 1 26 ? 1.188 6.791 -9.629 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 15 ATOM 32566 H H . GLU A 1 26 ? 1.906 4.561 -5.080 1.00 0.00 ? ? ? ? ? 26 GLU A H 15 ATOM 32567 H HA . GLU A 1 26 ? 2.346 7.347 -4.960 1.00 0.00 ? ? ? ? ? 26 GLU A HA 15 ATOM 32568 H HB2 . GLU A 1 26 ? 0.863 8.000 -6.834 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 15 ATOM 32569 H HB3 . GLU A 1 26 ? 2.274 7.136 -7.411 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 15 ATOM 32570 H HG2 . GLU A 1 26 ? 0.494 5.052 -6.976 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 15 ATOM 32571 H HG3 . GLU A 1 26 ? -0.589 6.336 -7.475 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 15 ATOM 32572 N N . LEU A 1 27 ? 0.460 7.066 -3.379 1.00 0.00 ? ? ? ? ? 27 LEU A N 15 ATOM 32573 C CA . LEU A 1 27 ? -0.676 7.025 -2.474 1.00 0.00 ? ? ? ? ? 27 LEU A CA 15 ATOM 32574 C C . LEU A 1 27 ? -1.449 8.342 -2.574 1.00 0.00 ? ? ? ? ? 27 LEU A C 15 ATOM 32575 O O . LEU A 1 27 ? -0.852 9.406 -2.727 1.00 0.00 ? ? ? ? ? 27 LEU A O 15 ATOM 32576 C CB . LEU A 1 27 ? -0.219 6.687 -1.054 1.00 0.00 ? ? ? ? ? 27 LEU A CB 15 ATOM 32577 C CG . LEU A 1 27 ? 0.077 5.211 -0.779 1.00 0.00 ? ? ? ? ? 27 LEU A CG 15 ATOM 32578 C CD1 . LEU A 1 27 ? 0.842 5.041 0.535 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 15 ATOM 32579 C CD2 . LEU A 1 27 ? -1.207 4.380 -0.806 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 15 ATOM 32580 H H . LEU A 1 27 ? 1.258 7.561 -3.034 1.00 0.00 ? ? ? ? ? 27 LEU A H 15 ATOM 32581 H HA . LEU A 1 27 ? -1.328 6.216 -2.805 1.00 0.00 ? ? ? ? ? 27 LEU A HA 15 ATOM 32582 H HB2 . LEU A 1 27 ? 0.679 7.264 -0.835 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 15 ATOM 32583 H HB3 . LEU A 1 27 ? -0.989 7.019 -0.357 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 15 ATOM 32584 H HG . LEU A 1 27 ? 0.720 4.837 -1.576 1.00 0.00 ? ? ? ? ? 27 LEU A HG 15 ATOM 32585 H HD11 . LEU A 1 27 ? 0.868 3.986 0.807 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 15 ATOM 32586 H HD12 . LEU A 1 27 ? 1.861 5.410 0.413 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 15 ATOM 32587 H HD13 . LEU A 1 27 ? 0.343 5.608 1.322 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 15 ATOM 32588 H HD21 . LEU A 1 27 ? -1.285 3.801 0.115 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 15 ATOM 32589 H HD22 . LEU A 1 27 ? -2.067 5.043 -0.892 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 15 ATOM 32590 H HD23 . LEU A 1 27 ? -1.183 3.702 -1.659 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 15 ATOM 32591 N N . TYR A 1 28 ? -2.766 8.227 -2.483 1.00 0.00 ? ? ? ? ? 28 TYR A N 15 ATOM 32592 C CA . TYR A 1 28 ? -3.626 9.395 -2.561 1.00 0.00 ? ? ? ? ? 28 TYR A CA 15 ATOM 32593 C C . TYR A 1 28 ? -4.665 9.387 -1.438 1.00 0.00 ? ? ? ? ? 28 TYR A C 15 ATOM 32594 O O . TYR A 1 28 ? -5.698 8.729 -1.547 1.00 0.00 ? ? ? ? ? 28 TYR A O 15 ATOM 32595 C CB . TYR A 1 28 ? -4.348 9.298 -3.907 1.00 0.00 ? ? ? ? ? 28 TYR A CB 15 ATOM 32596 C CG . TYR A 1 28 ? -3.656 10.058 -5.040 1.00 0.00 ? ? ? ? ? 28 TYR A CG 15 ATOM 32597 C CD1 . TYR A 1 28 ? -3.430 9.435 -6.251 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 15 ATOM 32598 C CD2 . TYR A 1 28 ? -3.258 11.366 -4.852 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 15 ATOM 32599 C CE1 . TYR A 1 28 ? -2.778 10.151 -7.318 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 15 ATOM 32600 C CE2 . TYR A 1 28 ? -2.607 12.081 -5.918 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 15 ATOM 32601 C CZ . TYR A 1 28 ? -2.399 11.438 -7.099 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 15 ATOM 32602 O OH . TYR A 1 28 ? -1.784 12.114 -8.106 1.00 0.00 ? ? ? ? ? 28 TYR A OH 15 ATOM 32603 H H . TYR A 1 28 ? -3.244 7.357 -2.359 1.00 0.00 ? ? ? ? ? 28 TYR A H 15 ATOM 32604 H HA . TYR A 1 28 ? -3.000 10.281 -2.461 1.00 0.00 ? ? ? ? ? 28 TYR A HA 15 ATOM 32605 H HB2 . TYR A 1 28 ? -4.434 8.248 -4.187 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 15 ATOM 32606 H HB3 . TYR A 1 28 ? -5.362 9.681 -3.792 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 15 ATOM 32607 H HD1 . TYR A 1 28 ? -3.744 8.402 -6.400 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 15 ATOM 32608 H HD2 . TYR A 1 28 ? -3.437 11.857 -3.895 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 15 ATOM 32609 H HE1 . TYR A 1 28 ? -2.593 9.671 -8.279 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 15 ATOM 32610 H HE2 . TYR A 1 28 ? -2.288 13.114 -5.783 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 15 ATOM 32611 H HH . TYR A 1 28 ? -1.479 13.009 -7.781 1.00 0.00 ? ? ? ? ? 28 TYR A HH 15 ATOM 32612 N N . PHE A 1 29 ? -4.354 10.126 -0.383 1.00 0.00 ? ? ? ? ? 29 PHE A N 15 ATOM 32613 C CA . PHE A 1 29 ? -5.248 10.213 0.760 1.00 0.00 ? ? ? ? ? 29 PHE A CA 15 ATOM 32614 C C . PHE A 1 29 ? -6.316 11.286 0.540 1.00 0.00 ? ? ? ? ? 29 PHE A C 15 ATOM 32615 O O . PHE A 1 29 ? -6.134 12.437 0.933 1.00 0.00 ? ? ? ? ? 29 PHE A O 15 ATOM 32616 C CB . PHE A 1 29 ? -4.393 10.601 1.968 1.00 0.00 ? ? ? ? ? 29 PHE A CB 15 ATOM 32617 C CG . PHE A 1 29 ? -3.485 9.478 2.474 1.00 0.00 ? ? ? ? ? 29 PHE A CG 15 ATOM 32618 C CD1 . PHE A 1 29 ? -3.737 8.888 3.673 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 15 ATOM 32619 C CD2 . PHE A 1 29 ? -2.425 9.071 1.725 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 15 ATOM 32620 C CE1 . PHE A 1 29 ? -2.894 7.845 4.142 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 15 ATOM 32621 C CE2 . PHE A 1 29 ? -1.582 8.029 2.195 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 15 ATOM 32622 C CZ . PHE A 1 29 ? -1.835 7.438 3.393 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 15 ATOM 32623 H H . PHE A 1 29 ? -3.512 10.659 -0.302 1.00 0.00 ? ? ? ? ? 29 PHE A H 15 ATOM 32624 H HA . PHE A 1 29 ? -5.728 9.241 0.869 1.00 0.00 ? ? ? ? ? 29 PHE A HA 15 ATOM 32625 H HB2 . PHE A 1 29 ? -3.777 11.460 1.703 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 15 ATOM 32626 H HB3 . PHE A 1 29 ? -5.049 10.916 2.779 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 15 ATOM 32627 H HD1 . PHE A 1 29 ? -4.586 9.214 4.273 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 15 ATOM 32628 H HD2 . PHE A 1 29 ? -2.222 9.544 0.764 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 15 ATOM 32629 H HE1 . PHE A 1 29 ? -3.097 7.372 5.103 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 15 ATOM 32630 H HE2 . PHE A 1 29 ? -0.733 7.702 1.594 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 15 ATOM 32631 H HZ . PHE A 1 29 ? -1.188 6.639 3.754 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 15 ATOM 32632 N N . GLY A 1 30 ? -7.407 10.870 -0.085 1.00 0.00 ? ? ? ? ? 30 GLY A N 15 ATOM 32633 C CA . GLY A 1 30 ? -8.505 11.781 -0.361 1.00 0.00 ? ? ? ? ? 30 GLY A CA 15 ATOM 32634 C C . GLY A 1 30 ? -9.238 11.383 -1.644 1.00 0.00 ? ? ? ? ? 30 GLY A C 15 ATOM 32635 O O . GLY A 1 30 ? -8.616 11.211 -2.691 1.00 0.00 ? ? ? ? ? 30 GLY A O 15 ATOM 32636 H H . GLY A 1 30 ? -7.547 9.931 -0.401 1.00 0.00 ? ? ? ? ? 30 GLY A H 15 ATOM 32637 H HA2 . GLY A 1 30 ? -9.203 11.779 0.476 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 15 ATOM 32638 H HA3 . GLY A 1 30 ? -8.123 12.797 -0.457 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 15 ATOM 32639 N N . SER A 1 31 ? -10.551 11.248 -1.519 1.00 0.00 ? ? ? ? ? 31 SER A N 15 ATOM 32640 C CA . SER A 1 31 ? -11.375 10.873 -2.655 1.00 0.00 ? ? ? ? ? 31 SER A CA 15 ATOM 32641 C C . SER A 1 31 ? -12.232 12.062 -3.095 1.00 0.00 ? ? ? ? ? 31 SER A C 15 ATOM 32642 O O . SER A 1 31 ? -12.473 12.981 -2.313 1.00 0.00 ? ? ? ? ? 31 SER A O 15 ATOM 32643 C CB . SER A 1 31 ? -12.265 9.674 -2.319 1.00 0.00 ? ? ? ? ? 31 SER A CB 15 ATOM 32644 O OG . SER A 1 31 ? -11.547 8.445 -2.376 1.00 0.00 ? ? ? ? ? 31 SER A OG 15 ATOM 32645 H H . SER A 1 31 ? -11.049 11.389 -0.664 1.00 0.00 ? ? ? ? ? 31 SER A H 15 ATOM 32646 H HA . SER A 1 31 ? -10.674 10.595 -3.442 1.00 0.00 ? ? ? ? ? 31 SER A HA 15 ATOM 32647 H HB2 . SER A 1 31 ? -12.685 9.803 -1.322 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 15 ATOM 32648 H HB3 . SER A 1 31 ? -13.102 9.638 -3.015 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 15 ATOM 32649 H HG . SER A 1 31 ? -10.585 8.600 -2.154 1.00 0.00 ? ? ? ? ? 31 SER A HG 15 ATOM 32650 N N . ILE A 1 32 ? -12.667 12.007 -4.345 1.00 0.00 ? ? ? ? ? 32 ILE A N 15 ATOM 32651 C CA . ILE A 1 32 ? -13.491 13.068 -4.898 1.00 0.00 ? ? ? ? ? 32 ILE A CA 15 ATOM 32652 C C . ILE A 1 32 ? -14.654 13.354 -3.946 1.00 0.00 ? ? ? ? ? 32 ILE A C 15 ATOM 32653 O O . ILE A 1 32 ? -15.055 14.505 -3.778 1.00 0.00 ? ? ? ? ? 32 ILE A O 15 ATOM 32654 C CB . ILE A 1 32 ? -13.933 12.718 -6.321 1.00 0.00 ? ? ? ? ? 32 ILE A CB 15 ATOM 32655 C CG1 . ILE A 1 32 ? -12.732 12.639 -7.265 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 15 ATOM 32656 C CG2 . ILE A 1 32 ? -14.994 13.699 -6.823 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 15 ATOM 32657 C CD1 . ILE A 1 32 ? -12.999 11.664 -8.413 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 15 ATOM 32658 H H . ILE A 1 32 ? -12.466 11.257 -4.975 1.00 0.00 ? ? ? ? ? 32 ILE A H 15 ATOM 32659 H HA . ILE A 1 32 ? -12.871 13.962 -4.965 1.00 0.00 ? ? ? ? ? 32 ILE A HA 15 ATOM 32660 H HB . ILE A 1 32 ? -14.393 11.729 -6.301 1.00 0.00 ? ? ? ? ? 32 ILE A HB 15 ATOM 32661 H HG12 . ILE A 1 32 ? -12.515 13.629 -7.667 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 15 ATOM 32662 H HG13 . ILE A 1 32 ? -11.849 12.321 -6.710 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 15 ATOM 32663 H HG21 . ILE A 1 32 ? -15.120 14.501 -6.096 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 15 ATOM 32664 H HG22 . ILE A 1 32 ? -14.676 14.121 -7.777 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 15 ATOM 32665 H HG23 . ILE A 1 32 ? -15.940 13.175 -6.955 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 15 ATOM 32666 H HD11 . ILE A 1 32 ? -14.012 11.270 -8.326 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 15 ATOM 32667 H HD12 . ILE A 1 32 ? -12.892 12.184 -9.364 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 15 ATOM 32668 H HD13 . ILE A 1 32 ? -12.284 10.842 -8.365 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 15 ATOM 32669 N N . GLU A 1 33 ? -15.162 12.288 -3.347 1.00 0.00 ? ? ? ? ? 33 GLU A N 15 ATOM 32670 C CA . GLU A 1 33 ? -16.271 12.409 -2.415 1.00 0.00 ? ? ? ? ? 33 GLU A CA 15 ATOM 32671 C C . GLU A 1 33 ? -15.808 13.092 -1.127 1.00 0.00 ? ? ? ? ? 33 GLU A C 15 ATOM 32672 O O . GLU A 1 33 ? -14.655 13.506 -1.018 1.00 0.00 ? ? ? ? ? 33 GLU A O 15 ATOM 32673 C CB . GLU A 1 33 ? -16.891 11.043 -2.120 1.00 0.00 ? ? ? ? ? 33 GLU A CB 15 ATOM 32674 C CG . GLU A 1 33 ? -18.120 10.797 -2.998 1.00 0.00 ? ? ? ? ? 33 GLU A CG 15 ATOM 32675 C CD . GLU A 1 33 ? -19.369 10.574 -2.144 1.00 0.00 ? ? ? ? ? 33 GLU A CD 15 ATOM 32676 O OE1 . GLU A 1 33 ? -19.548 11.358 -1.186 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 15 ATOM 32677 O OE2 . GLU A 1 33 ? -20.117 9.626 -2.467 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 15 ATOM 32678 H H . GLU A 1 33 ? -14.830 11.355 -3.489 1.00 0.00 ? ? ? ? ? 33 GLU A H 15 ATOM 32679 H HA . GLU A 1 33 ? -17.007 13.034 -2.921 1.00 0.00 ? ? ? ? ? 33 GLU A HA 15 ATOM 32680 H HB2 . GLU A 1 33 ? -16.154 10.259 -2.293 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 15 ATOM 32681 H HB3 . GLU A 1 33 ? -17.174 10.987 -1.069 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 15 ATOM 32682 H HG2 . GLU A 1 33 ? -18.275 11.649 -3.660 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 15 ATOM 32683 H HG3 . GLU A 1 33 ? -17.949 9.927 -3.633 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 15 ATOM 32684 N N . SER A 1 34 ? -16.732 13.188 -0.182 1.00 0.00 ? ? ? ? ? 34 SER A N 15 ATOM 32685 C CA . SER A 1 34 ? -16.434 13.813 1.096 1.00 0.00 ? ? ? ? ? 34 SER A CA 15 ATOM 32686 C C . SER A 1 34 ? -16.194 12.741 2.160 1.00 0.00 ? ? ? ? ? 34 SER A C 15 ATOM 32687 O O . SER A 1 34 ? -16.456 12.964 3.341 1.00 0.00 ? ? ? ? ? 34 SER A O 15 ATOM 32688 C CB . SER A 1 34 ? -17.565 14.748 1.529 1.00 0.00 ? ? ? ? ? 34 SER A CB 15 ATOM 32689 O OG . SER A 1 34 ? -18.616 14.045 2.187 1.00 0.00 ? ? ? ? ? 34 SER A OG 15 ATOM 32690 H H . SER A 1 34 ? -17.668 12.849 -0.278 1.00 0.00 ? ? ? ? ? 34 SER A H 15 ATOM 32691 H HA . SER A 1 34 ? -15.527 14.395 0.928 1.00 0.00 ? ? ? ? ? 34 SER A HA 15 ATOM 32692 H HB2 . SER A 1 34 ? -17.168 15.513 2.196 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 15 ATOM 32693 H HB3 . SER A 1 34 ? -17.965 15.263 0.656 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 15 ATOM 32694 H HG . SER A 1 34 ? -18.429 13.990 3.168 1.00 0.00 ? ? ? ? ? 34 SER A HG 15 ATOM 32695 N N . GLY A 1 35 ? -15.699 11.600 1.703 1.00 0.00 ? ? ? ? ? 35 GLY A N 15 ATOM 32696 C CA . GLY A 1 35 ? -15.421 10.492 2.602 1.00 0.00 ? ? ? ? ? 35 GLY A CA 15 ATOM 32697 C C . GLY A 1 35 ? -14.279 10.836 3.560 1.00 0.00 ? ? ? ? ? 35 GLY A C 15 ATOM 32698 O O . GLY A 1 35 ? -14.273 11.907 4.165 1.00 0.00 ? ? ? ? ? 35 GLY A O 15 ATOM 32699 H H . GLY A 1 35 ? -15.489 11.426 0.741 1.00 0.00 ? ? ? ? ? 35 GLY A H 15 ATOM 32700 H HA2 . GLY A 1 35 ? -16.318 10.247 3.172 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 15 ATOM 32701 H HA3 . GLY A 1 35 ? -15.160 9.606 2.023 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 15 ATOM 32702 N N . GLU A 1 36 ? -13.340 9.908 3.669 1.00 0.00 ? ? ? ? ? 36 GLU A N 15 ATOM 32703 C CA . GLU A 1 36 ? -12.196 10.099 4.543 1.00 0.00 ? ? ? ? ? 36 GLU A CA 15 ATOM 32704 C C . GLU A 1 36 ? -10.897 10.042 3.737 1.00 0.00 ? ? ? ? ? 36 GLU A C 15 ATOM 32705 O O . GLU A 1 36 ? -10.868 9.492 2.637 1.00 0.00 ? ? ? ? ? 36 GLU A O 15 ATOM 32706 C CB . GLU A 1 36 ? -12.188 9.065 5.670 1.00 0.00 ? ? ? ? ? 36 GLU A CB 15 ATOM 32707 C CG . GLU A 1 36 ? -13.436 9.198 6.545 1.00 0.00 ? ? ? ? ? 36 GLU A CG 15 ATOM 32708 C CD . GLU A 1 36 ? -14.559 8.291 6.039 1.00 0.00 ? ? ? ? ? 36 GLU A CD 15 ATOM 32709 O OE1 . GLU A 1 36 ? -14.362 7.058 6.096 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 15 ATOM 32710 O OE2 . GLU A 1 36 ? -15.590 8.851 5.607 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 15 ATOM 32711 H H . GLU A 1 36 ? -13.353 9.039 3.173 1.00 0.00 ? ? ? ? ? 36 GLU A H 15 ATOM 32712 H HA . GLU A 1 36 ? -12.322 11.094 4.971 1.00 0.00 ? ? ? ? ? 36 GLU A HA 15 ATOM 32713 H HB2 . GLU A 1 36 ? -12.141 8.061 5.248 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 15 ATOM 32714 H HB3 . GLU A 1 36 ? -11.295 9.195 6.282 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 15 ATOM 32715 H HG2 . GLU A 1 36 ? -13.191 8.939 7.576 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 15 ATOM 32716 H HG3 . GLU A 1 36 ? -13.774 10.234 6.548 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 15 ATOM 32717 N N . LYS A 1 37 ? -9.853 10.618 4.315 1.00 0.00 ? ? ? ? ? 37 LYS A N 15 ATOM 32718 C CA . LYS A 1 37 ? -8.554 10.640 3.665 1.00 0.00 ? ? ? ? ? 37 LYS A CA 15 ATOM 32719 C C . LYS A 1 37 ? -7.749 9.414 4.102 1.00 0.00 ? ? ? ? ? 37 LYS A C 15 ATOM 32720 O O . LYS A 1 37 ? -6.773 9.539 4.840 1.00 0.00 ? ? ? ? ? 37 LYS A O 15 ATOM 32721 C CB . LYS A 1 37 ? -7.844 11.969 3.930 1.00 0.00 ? ? ? ? ? 37 LYS A CB 15 ATOM 32722 C CG . LYS A 1 37 ? -8.509 13.110 3.157 1.00 0.00 ? ? ? ? ? 37 LYS A CG 15 ATOM 32723 C CD . LYS A 1 37 ? -7.529 14.263 2.931 1.00 0.00 ? ? ? ? ? 37 LYS A CD 15 ATOM 32724 C CE . LYS A 1 37 ? -7.963 15.511 3.702 1.00 0.00 ? ? ? ? ? 37 LYS A CE 15 ATOM 32725 N NZ . LYS A 1 37 ? -6.804 16.123 4.390 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 15 ATOM 32726 H H . LYS A 1 37 ? -9.885 11.064 5.210 1.00 0.00 ? ? ? ? ? 37 LYS A H 15 ATOM 32727 H HA . LYS A 1 37 ? -8.726 10.575 2.590 1.00 0.00 ? ? ? ? ? 37 LYS A HA 15 ATOM 32728 H HB2 . LYS A 1 37 ? -7.862 12.189 4.997 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 15 ATOM 32729 H HB3 . LYS A 1 37 ? -6.796 11.890 3.639 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 15 ATOM 32730 H HG2 . LYS A 1 37 ? -8.871 12.741 2.198 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 15 ATOM 32731 H HG3 . LYS A 1 37 ? -9.378 13.469 3.709 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 15 ATOM 32732 H HD2 . LYS A 1 37 ? -6.530 13.963 3.248 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 15 ATOM 32733 H HD3 . LYS A 1 37 ? -7.470 14.491 1.867 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 15 ATOM 32734 H HE2 . LYS A 1 37 ? -8.410 16.231 3.018 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 15 ATOM 32735 H HE3 . LYS A 1 37 ? -8.728 15.246 4.432 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 15 ATOM 32736 H HZ1 . LYS A 1 37 ? -7.128 16.697 5.143 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 15 ATOM 32737 H HZ2 . LYS A 1 37 ? -6.212 15.403 4.751 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 15 ATOM 32738 H HZ3 . LYS A 1 37 ? -6.290 16.684 3.741 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 15 ATOM 32739 N N . LYS A 1 38 ? -8.188 8.258 3.628 1.00 0.00 ? ? ? ? ? 38 LYS A N 15 ATOM 32740 C CA . LYS A 1 38 ? -7.521 7.011 3.960 1.00 0.00 ? ? ? ? ? 38 LYS A CA 15 ATOM 32741 C C . LYS A 1 38 ? -7.255 6.221 2.677 1.00 0.00 ? ? ? ? ? 38 LYS A C 15 ATOM 32742 O O . LYS A 1 38 ? -8.089 6.201 1.772 1.00 0.00 ? ? ? ? ? 38 LYS A O 15 ATOM 32743 C CB . LYS A 1 38 ? -8.326 6.234 5.004 1.00 0.00 ? ? ? ? ? 38 LYS A CB 15 ATOM 32744 C CG . LYS A 1 38 ? -7.883 4.771 5.060 1.00 0.00 ? ? ? ? ? 38 LYS A CG 15 ATOM 32745 C CD . LYS A 1 38 ? -9.013 3.839 4.616 1.00 0.00 ? ? ? ? ? 38 LYS A CD 15 ATOM 32746 C CE . LYS A 1 38 ? -8.798 3.364 3.177 1.00 0.00 ? ? ? ? ? 38 LYS A CE 15 ATOM 32747 N NZ . LYS A 1 38 ? -9.920 3.798 2.315 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 15 ATOM 32748 H H . LYS A 1 38 ? -8.983 8.165 3.028 1.00 0.00 ? ? ? ? ? 38 LYS A H 15 ATOM 32749 H HA . LYS A 1 38 ? -6.563 7.264 4.415 1.00 0.00 ? ? ? ? ? 38 LYS A HA 15 ATOM 32750 H HB2 . LYS A 1 38 ? -8.197 6.694 5.984 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 15 ATOM 32751 H HB3 . LYS A 1 38 ? -9.387 6.288 4.764 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 15 ATOM 32752 H HG2 . LYS A 1 38 ? -7.014 4.625 4.419 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 15 ATOM 32753 H HG3 . LYS A 1 38 ? -7.577 4.518 6.075 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 15 ATOM 32754 H HD2 . LYS A 1 38 ? -9.063 2.978 5.283 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 15 ATOM 32755 H HD3 . LYS A 1 38 ? -9.968 4.358 4.692 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 15 ATOM 32756 H HE2 . LYS A 1 38 ? -7.860 3.765 2.792 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 15 ATOM 32757 H HE3 . LYS A 1 38 ? -8.713 2.278 3.155 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 15 ATOM 32758 H HZ1 . LYS A 1 38 ? -10.172 4.738 2.544 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 15 ATOM 32759 H HZ2 . LYS A 1 38 ? -9.641 3.751 1.356 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 15 ATOM 32760 H HZ3 . LYS A 1 38 ? -10.706 3.197 2.463 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 15 ATOM 32761 N N . THR A 1 39 ? -6.091 5.590 2.639 1.00 0.00 ? ? ? ? ? 39 THR A N 15 ATOM 32762 C CA . THR A 1 39 ? -5.705 4.801 1.481 1.00 0.00 ? ? ? ? ? 39 THR A CA 15 ATOM 32763 C C . THR A 1 39 ? -5.737 3.309 1.818 1.00 0.00 ? ? ? ? ? 39 THR A C 15 ATOM 32764 O O . THR A 1 39 ? -5.418 2.915 2.939 1.00 0.00 ? ? ? ? ? 39 THR A O 15 ATOM 32765 C CB . THR A 1 39 ? -4.333 5.289 1.012 1.00 0.00 ? ? ? ? ? 39 THR A CB 15 ATOM 32766 O OG1 . THR A 1 39 ? -4.041 4.471 -0.117 1.00 0.00 ? ? ? ? ? 39 THR A OG1 15 ATOM 32767 C CG2 . THR A 1 39 ? -3.222 4.957 2.010 1.00 0.00 ? ? ? ? ? 39 THR A CG2 15 ATOM 32768 H H . THR A 1 39 ? -5.419 5.611 3.378 1.00 0.00 ? ? ? ? ? 39 THR A H 15 ATOM 32769 H HA . THR A 1 39 ? -6.439 4.966 0.692 1.00 0.00 ? ? ? ? ? 39 THR A HA 15 ATOM 32770 H HB . THR A 1 39 ? -4.354 6.356 0.792 1.00 0.00 ? ? ? ? ? 39 THR A HB 15 ATOM 32771 H HG1 . THR A 1 39 ? -3.853 3.534 0.178 1.00 0.00 ? ? ? ? ? 39 THR A HG1 15 ATOM 32772 H HG21 . THR A 1 39 ? -3.475 5.370 2.987 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 15 ATOM 32773 H HG22 . THR A 1 39 ? -3.115 3.876 2.089 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 15 ATOM 32774 H HG23 . THR A 1 39 ? -2.283 5.391 1.665 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 15 ATOM 32775 N N . LEU A 1 40 ? -6.125 2.519 0.827 1.00 0.00 ? ? ? ? ? 40 LEU A N 15 ATOM 32776 C CA . LEU A 1 40 ? -6.202 1.079 1.004 1.00 0.00 ? ? ? ? ? 40 LEU A CA 15 ATOM 32777 C C . LEU A 1 40 ? -5.238 0.397 0.031 1.00 0.00 ? ? ? ? ? 40 LEU A C 15 ATOM 32778 O O . LEU A 1 40 ? -5.395 0.508 -1.184 1.00 0.00 ? ? ? ? ? 40 LEU A O 15 ATOM 32779 C CB . LEU A 1 40 ? -7.649 0.600 0.873 1.00 0.00 ? ? ? ? ? 40 LEU A CB 15 ATOM 32780 C CG . LEU A 1 40 ? -7.850 -0.915 0.796 1.00 0.00 ? ? ? ? ? 40 LEU A CG 15 ATOM 32781 C CD1 . LEU A 1 40 ? -6.606 -1.658 1.286 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 15 ATOM 32782 C CD2 . LEU A 1 40 ? -9.108 -1.340 1.557 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 15 ATOM 32783 H H . LEU A 1 40 ? -6.382 2.848 -0.082 1.00 0.00 ? ? ? ? ? 40 LEU A H 15 ATOM 32784 H HA . LEU A 1 40 ? -5.881 0.857 2.022 1.00 0.00 ? ? ? ? ? 40 LEU A HA 15 ATOM 32785 H HB2 . LEU A 1 40 ? -8.216 0.980 1.723 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 15 ATOM 32786 H HB3 . LEU A 1 40 ? -8.080 1.049 -0.023 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 15 ATOM 32787 H HG . LEU A 1 40 ? -7.999 -1.188 -0.248 1.00 0.00 ? ? ? ? ? 40 LEU A HG 15 ATOM 32788 H HD11 . LEU A 1 40 ? -6.900 -2.618 1.709 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 15 ATOM 32789 H HD12 . LEU A 1 40 ? -5.928 -1.823 0.448 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 15 ATOM 32790 H HD13 . LEU A 1 40 ? -6.103 -1.063 2.048 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 15 ATOM 32791 H HD21 . LEU A 1 40 ? -8.970 -1.151 2.622 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 15 ATOM 32792 H HD22 . LEU A 1 40 ? -9.963 -0.768 1.195 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 15 ATOM 32793 H HD23 . LEU A 1 40 ? -9.288 -2.403 1.397 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 15 ATOM 32794 N N . ILE A 1 41 ? -4.261 -0.293 0.602 1.00 0.00 ? ? ? ? ? 41 ILE A N 15 ATOM 32795 C CA . ILE A 1 41 ? -3.272 -0.992 -0.199 1.00 0.00 ? ? ? ? ? 41 ILE A CA 15 ATOM 32796 C C . ILE A 1 41 ? -3.746 -2.425 -0.450 1.00 0.00 ? ? ? ? ? 41 ILE A C 15 ATOM 32797 O O . ILE A 1 41 ? -4.219 -3.096 0.466 1.00 0.00 ? ? ? ? ? 41 ILE A O 15 ATOM 32798 C CB . ILE A 1 41 ? -1.893 -0.907 0.457 1.00 0.00 ? ? ? ? ? 41 ILE A CB 15 ATOM 32799 C CG1 . ILE A 1 41 ? -1.463 0.550 0.642 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 15 ATOM 32800 C CG2 . ILE A 1 41 ? -0.859 -1.714 -0.330 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 15 ATOM 32801 C CD1 . ILE A 1 41 ? -0.255 0.651 1.576 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 15 ATOM 32802 H H . ILE A 1 41 ? -4.141 -0.377 1.591 1.00 0.00 ? ? ? ? ? 41 ILE A H 15 ATOM 32803 H HA . ILE A 1 41 ? -3.205 -0.478 -1.158 1.00 0.00 ? ? ? ? ? 41 ILE A HA 15 ATOM 32804 H HB . ILE A 1 41 ? -1.959 -1.351 1.451 1.00 0.00 ? ? ? ? ? 41 ILE A HB 15 ATOM 32805 H HG12 . ILE A 1 41 ? -1.216 0.986 -0.326 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 15 ATOM 32806 H HG13 . ILE A 1 41 ? -2.292 1.129 1.050 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 15 ATOM 32807 H HG21 . ILE A 1 41 ? -0.015 -1.073 -0.585 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 15 ATOM 32808 H HG22 . ILE A 1 41 ? -0.511 -2.550 0.276 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 15 ATOM 32809 H HG23 . ILE A 1 41 ? -1.315 -2.094 -1.245 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 15 ATOM 32810 H HD11 . ILE A 1 41 ? 0.523 1.250 1.100 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 15 ATOM 32811 H HD12 . ILE A 1 41 ? -0.556 1.124 2.510 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 15 ATOM 32812 H HD13 . ILE A 1 41 ? 0.130 -0.348 1.781 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 15 ATOM 32813 N N . VAL A 1 42 ? -3.602 -2.853 -1.696 1.00 0.00 ? ? ? ? ? 42 VAL A N 15 ATOM 32814 C CA . VAL A 1 42 ? -4.009 -4.194 -2.079 1.00 0.00 ? ? ? ? ? 42 VAL A CA 15 ATOM 32815 C C . VAL A 1 42 ? -2.765 -5.052 -2.315 1.00 0.00 ? ? ? ? ? 42 VAL A C 15 ATOM 32816 O O . VAL A 1 42 ? -1.767 -4.571 -2.851 1.00 0.00 ? ? ? ? ? 42 VAL A O 15 ATOM 32817 C CB . VAL A 1 42 ? -4.934 -4.133 -3.296 1.00 0.00 ? ? ? ? ? 42 VAL A CB 15 ATOM 32818 C CG1 . VAL A 1 42 ? -5.756 -5.417 -3.425 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 15 ATOM 32819 C CG2 . VAL A 1 42 ? -5.842 -2.903 -3.233 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 15 ATOM 32820 H H . VAL A 1 42 ? -3.216 -2.301 -2.435 1.00 0.00 ? ? ? ? ? 42 VAL A H 15 ATOM 32821 H HA . VAL A 1 42 ? -4.573 -4.616 -1.247 1.00 0.00 ? ? ? ? ? 42 VAL A HA 15 ATOM 32822 H HB . VAL A 1 42 ? -4.310 -4.043 -4.186 1.00 0.00 ? ? ? ? ? 42 VAL A HB 15 ATOM 32823 H HG11 . VAL A 1 42 ? -5.212 -6.136 -4.037 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 15 ATOM 32824 H HG12 . VAL A 1 42 ? -5.928 -5.839 -2.435 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 15 ATOM 32825 H HG13 . VAL A 1 42 ? -6.712 -5.189 -3.895 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 15 ATOM 32826 H HG21 . VAL A 1 42 ? -6.737 -3.082 -3.830 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 15 ATOM 32827 H HG22 . VAL A 1 42 ? -6.127 -2.715 -2.198 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 15 ATOM 32828 H HG23 . VAL A 1 42 ? -5.310 -2.037 -3.627 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 15 ATOM 32829 N N . LEU A 1 43 ? -2.864 -6.308 -1.905 1.00 0.00 ? ? ? ? ? 43 LEU A N 15 ATOM 32830 C CA . LEU A 1 43 ? -1.759 -7.238 -2.065 1.00 0.00 ? ? ? ? ? 43 LEU A CA 15 ATOM 32831 C C . LEU A 1 43 ? -2.258 -8.498 -2.776 1.00 0.00 ? ? ? ? ? 43 LEU A C 15 ATOM 32832 O O . LEU A 1 43 ? -2.960 -9.314 -2.181 1.00 0.00 ? ? ? ? ? 43 LEU A O 15 ATOM 32833 C CB . LEU A 1 43 ? -1.092 -7.515 -0.717 1.00 0.00 ? ? ? ? ? 43 LEU A CB 15 ATOM 32834 C CG . LEU A 1 43 ? -0.656 -6.285 0.082 1.00 0.00 ? ? ? ? ? 43 LEU A CG 15 ATOM 32835 C CD1 . LEU A 1 43 ? -0.387 -6.648 1.544 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 15 ATOM 32836 C CD2 . LEU A 1 43 ? 0.549 -5.606 -0.571 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 15 ATOM 32837 H H . LEU A 1 43 ? -3.679 -6.691 -1.470 1.00 0.00 ? ? ? ? ? 43 LEU A H 15 ATOM 32838 H HA . LEU A 1 43 ? -1.016 -6.755 -2.699 1.00 0.00 ? ? ? ? ? 43 LEU A HA 15 ATOM 32839 H HB2 . LEU A 1 43 ? -1.783 -8.095 -0.105 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 15 ATOM 32840 H HB3 . LEU A 1 43 ? -0.217 -8.141 -0.889 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 15 ATOM 32841 H HG . LEU A 1 43 ? -1.475 -5.566 0.075 1.00 0.00 ? ? ? ? ? 43 LEU A HG 15 ATOM 32842 H HD11 . LEU A 1 43 ? 0.228 -5.874 2.003 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 15 ATOM 32843 H HD12 . LEU A 1 43 ? -1.333 -6.726 2.079 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 15 ATOM 32844 H HD13 . LEU A 1 43 ? 0.136 -7.603 1.591 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 15 ATOM 32845 H HD21 . LEU A 1 43 ? 0.392 -5.546 -1.648 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 15 ATOM 32846 H HD22 . LEU A 1 43 ? 0.664 -4.602 -0.164 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 15 ATOM 32847 H HD23 . LEU A 1 43 ? 1.448 -6.187 -0.367 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 15 ATOM 32848 N N . THR A 1 44 ? -1.875 -8.617 -4.039 1.00 0.00 ? ? ? ? ? 44 THR A N 15 ATOM 32849 C CA . THR A 1 44 ? -2.274 -9.763 -4.837 1.00 0.00 ? ? ? ? ? 44 THR A CA 15 ATOM 32850 C C . THR A 1 44 ? -1.156 -10.807 -4.867 1.00 0.00 ? ? ? ? ? 44 THR A C 15 ATOM 32851 O O . THR A 1 44 ? -0.128 -10.603 -5.511 1.00 0.00 ? ? ? ? ? 44 THR A O 15 ATOM 32852 C CB . THR A 1 44 ? -2.671 -9.258 -6.225 1.00 0.00 ? ? ? ? ? 44 THR A CB 15 ATOM 32853 O OG1 . THR A 1 44 ? -4.076 -9.040 -6.127 1.00 0.00 ? ? ? ? ? 44 THR A OG1 15 ATOM 32854 C CG2 . THR A 1 44 ? -2.536 -10.337 -7.302 1.00 0.00 ? ? ? ? ? 44 THR A CG2 15 ATOM 32855 H H . THR A 1 44 ? -1.304 -7.948 -4.515 1.00 0.00 ? ? ? ? ? 44 THR A H 15 ATOM 32856 H HA . THR A 1 44 ? -3.136 -10.231 -4.360 1.00 0.00 ? ? ? ? ? 44 THR A HA 15 ATOM 32857 H HB . THR A 1 44 ? -2.103 -8.367 -6.492 1.00 0.00 ? ? ? ? ? 44 THR A HB 15 ATOM 32858 H HG1 . THR A 1 44 ? -4.527 -9.864 -5.783 1.00 0.00 ? ? ? ? ? 44 THR A HG1 15 ATOM 32859 H HG21 . THR A 1 44 ? -3.359 -10.247 -8.011 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 15 ATOM 32860 H HG22 . THR A 1 44 ? -1.589 -10.210 -7.826 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 15 ATOM 32861 H HG23 . THR A 1 44 ? -2.564 -11.321 -6.835 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 15 ATOM 32862 N N . ASN A 1 45 ? -1.395 -11.904 -4.162 1.00 0.00 ? ? ? ? ? 45 ASN A N 15 ATOM 32863 C CA . ASN A 1 45 ? -0.421 -12.980 -4.100 1.00 0.00 ? ? ? ? ? 45 ASN A CA 15 ATOM 32864 C C . ASN A 1 45 ? -0.458 -13.772 -5.409 1.00 0.00 ? ? ? ? ? 45 ASN A C 15 ATOM 32865 O O . ASN A 1 45 ? -1.451 -14.431 -5.712 1.00 0.00 ? ? ? ? ? 45 ASN A O 15 ATOM 32866 C CB . ASN A 1 45 ? -0.738 -13.945 -2.956 1.00 0.00 ? ? ? ? ? 45 ASN A CB 15 ATOM 32867 C CG . ASN A 1 45 ? 0.528 -14.650 -2.466 1.00 0.00 ? ? ? ? ? 45 ASN A CG 15 ATOM 32868 O OD1 . ASN A 1 45 ? 1.644 -14.236 -2.735 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 15 ATOM 32869 N ND2 . ASN A 1 45 ? 0.294 -15.735 -1.733 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 15 ATOM 32870 H H . ASN A 1 45 ? -2.234 -12.062 -3.641 1.00 0.00 ? ? ? ? ? 45 ASN A H 15 ATOM 32871 H HA . ASN A 1 45 ? 0.538 -12.490 -3.936 1.00 0.00 ? ? ? ? ? 45 ASN A HA 15 ATOM 32872 H HB2 . ASN A 1 45 ? -1.197 -13.399 -2.132 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 15 ATOM 32873 H HB3 . ASN A 1 45 ? -1.465 -14.686 -3.290 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 15 ATOM 32874 H HD21 . ASN A 1 45 ? -0.646 -16.020 -1.549 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 15 ATOM 32875 H HD22 . ASN A 1 45 ? 1.059 -16.265 -1.366 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 15 ATOM 32876 N N . VAL A 1 46 ? 0.637 -13.680 -6.150 1.00 0.00 ? ? ? ? ? 46 VAL A N 15 ATOM 32877 C CA . VAL A 1 46 ? 0.742 -14.379 -7.419 1.00 0.00 ? ? ? ? ? 46 VAL A CA 15 ATOM 32878 C C . VAL A 1 46 ? 1.321 -15.775 -7.181 1.00 0.00 ? ? ? ? ? 46 VAL A C 15 ATOM 32879 O O . VAL A 1 46 ? 1.009 -16.713 -7.913 1.00 0.00 ? ? ? ? ? 46 VAL A O 15 ATOM 32880 C CB . VAL A 1 46 ? 1.567 -13.550 -8.406 1.00 0.00 ? ? ? ? ? 46 VAL A CB 15 ATOM 32881 C CG1 . VAL A 1 46 ? 0.833 -12.263 -8.789 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 15 ATOM 32882 C CG2 . VAL A 1 46 ? 2.954 -13.242 -7.838 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 15 ATOM 32883 H H . VAL A 1 46 ? 1.440 -13.141 -5.896 1.00 0.00 ? ? ? ? ? 46 VAL A H 15 ATOM 32884 H HA . VAL A 1 46 ? -0.265 -14.481 -7.824 1.00 0.00 ? ? ? ? ? 46 VAL A HA 15 ATOM 32885 H HB . VAL A 1 46 ? 1.700 -14.142 -9.312 1.00 0.00 ? ? ? ? ? 46 VAL A HB 15 ATOM 32886 H HG11 . VAL A 1 46 ? -0.238 -12.457 -8.837 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 15 ATOM 32887 H HG12 . VAL A 1 46 ? 1.031 -11.496 -8.041 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 15 ATOM 32888 H HG13 . VAL A 1 46 ? 1.184 -11.921 -9.763 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 15 ATOM 32889 H HG21 . VAL A 1 46 ? 2.879 -12.427 -7.118 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 15 ATOM 32890 H HG22 . VAL A 1 46 ? 3.349 -14.129 -7.343 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 15 ATOM 32891 H HG23 . VAL A 1 46 ? 3.622 -12.950 -8.649 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 15 ATOM 32892 N N . THR A 1 47 ? 2.153 -15.869 -6.155 1.00 0.00 ? ? ? ? ? 47 THR A N 15 ATOM 32893 C CA . THR A 1 47 ? 2.778 -17.134 -5.811 1.00 0.00 ? ? ? ? ? 47 THR A CA 15 ATOM 32894 C C . THR A 1 47 ? 1.722 -18.146 -5.362 1.00 0.00 ? ? ? ? ? 47 THR A C 15 ATOM 32895 O O . THR A 1 47 ? 0.677 -17.766 -4.835 1.00 0.00 ? ? ? ? ? 47 THR A O 15 ATOM 32896 C CB . THR A 1 47 ? 3.847 -16.862 -4.751 1.00 0.00 ? ? ? ? ? 47 THR A CB 15 ATOM 32897 O OG1 . THR A 1 47 ? 3.316 -15.778 -3.993 1.00 0.00 ? ? ? ? ? 47 THR A OG1 15 ATOM 32898 C CG2 . THR A 1 47 ? 5.137 -16.299 -5.351 1.00 0.00 ? ? ? ? ? 47 THR A CG2 15 ATOM 32899 H H . THR A 1 47 ? 2.401 -15.101 -5.564 1.00 0.00 ? ? ? ? ? 47 THR A H 15 ATOM 32900 H HA . THR A 1 47 ? 3.249 -17.540 -6.706 1.00 0.00 ? ? ? ? ? 47 THR A HA 15 ATOM 32901 H HB . THR A 1 47 ? 4.049 -17.756 -4.162 1.00 0.00 ? ? ? ? ? 47 THR A HB 15 ATOM 32902 H HG1 . THR A 1 47 ? 2.395 -16.002 -3.674 1.00 0.00 ? ? ? ? ? 47 THR A HG1 15 ATOM 32903 H HG21 . THR A 1 47 ? 5.768 -15.906 -4.554 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 15 ATOM 32904 H HG22 . THR A 1 47 ? 5.669 -17.093 -5.877 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 15 ATOM 32905 H HG23 . THR A 1 47 ? 4.894 -15.499 -6.051 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 15 ATOM 32906 N N . LYS A 1 48 ? 2.031 -19.415 -5.587 1.00 0.00 ? ? ? ? ? 48 LYS A N 15 ATOM 32907 C CA . LYS A 1 48 ? 1.121 -20.484 -5.213 1.00 0.00 ? ? ? ? ? 48 LYS A CA 15 ATOM 32908 C C . LYS A 1 48 ? 1.467 -20.973 -3.805 1.00 0.00 ? ? ? ? ? 48 LYS A C 15 ATOM 32909 O O . LYS A 1 48 ? 1.242 -22.136 -3.475 1.00 0.00 ? ? ? ? ? 48 LYS A O 15 ATOM 32910 C CB . LYS A 1 48 ? 1.133 -21.592 -6.268 1.00 0.00 ? ? ? ? ? 48 LYS A CB 15 ATOM 32911 C CG . LYS A 1 48 ? -0.276 -22.143 -6.500 1.00 0.00 ? ? ? ? ? 48 LYS A CG 15 ATOM 32912 C CD . LYS A 1 48 ? -0.411 -23.558 -5.935 1.00 0.00 ? ? ? ? ? 48 LYS A CD 15 ATOM 32913 C CE . LYS A 1 48 ? -0.277 -24.606 -7.042 1.00 0.00 ? ? ? ? ? 48 LYS A CE 15 ATOM 32914 N NZ . LYS A 1 48 ? 0.779 -25.586 -6.703 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 15 ATOM 32915 H H . LYS A 1 48 ? 2.882 -19.716 -6.016 1.00 0.00 ? ? ? ? ? 48 LYS A H 15 ATOM 32916 H HA . LYS A 1 48 ? 0.115 -20.066 -5.196 1.00 0.00 ? ? ? ? ? 48 LYS A HA 15 ATOM 32917 H HB2 . LYS A 1 48 ? 1.534 -21.204 -7.204 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 15 ATOM 32918 H HB3 . LYS A 1 48 ? 1.794 -22.397 -5.948 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 15 ATOM 32919 H HG2 . LYS A 1 48 ? -1.009 -21.488 -6.029 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 15 ATOM 32920 H HG3 . LYS A 1 48 ? -0.495 -22.152 -7.568 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 15 ATOM 32921 H HD2 . LYS A 1 48 ? 0.355 -23.725 -5.177 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 15 ATOM 32922 H HD3 . LYS A 1 48 ? -1.377 -23.666 -5.442 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 15 ATOM 32923 H HE2 . LYS A 1 48 ? -1.228 -25.120 -7.181 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 15 ATOM 32924 H HE3 . LYS A 1 48 ? -0.038 -24.117 -7.986 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 15 ATOM 32925 H HZ1 . LYS A 1 48 ? 1.654 -25.112 -6.602 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 15 ATOM 32926 H HZ2 . LYS A 1 48 ? 0.546 -26.043 -5.844 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 15 ATOM 32927 H HZ3 . LYS A 1 48 ? 0.850 -26.266 -7.433 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 15 ATOM 32928 N N . ASN A 1 49 ? 2.009 -20.059 -3.013 1.00 0.00 ? ? ? ? ? 49 ASN A N 15 ATOM 32929 C CA . ASN A 1 49 ? 2.388 -20.383 -1.648 1.00 0.00 ? ? ? ? ? 49 ASN A CA 15 ATOM 32930 C C . ASN A 1 49 ? 2.127 -19.172 -0.750 1.00 0.00 ? ? ? ? ? 49 ASN A C 15 ATOM 32931 O O . ASN A 1 49 ? 2.420 -18.039 -1.128 1.00 0.00 ? ? ? ? ? 49 ASN A O 15 ATOM 32932 C CB . ASN A 1 49 ? 3.876 -20.726 -1.556 1.00 0.00 ? ? ? ? ? 49 ASN A CB 15 ATOM 32933 C CG . ASN A 1 49 ? 4.196 -21.995 -2.350 1.00 0.00 ? ? ? ? ? 49 ASN A CG 15 ATOM 32934 O OD1 . ASN A 1 49 ? 3.548 -23.020 -2.218 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 15 ATOM 32935 N ND2 . ASN A 1 49 ? 5.228 -21.869 -3.179 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 15 ATOM 32936 H H . ASN A 1 49 ? 2.189 -19.115 -3.289 1.00 0.00 ? ? ? ? ? 49 ASN A H 15 ATOM 32937 H HA . ASN A 1 49 ? 1.776 -21.243 -1.377 1.00 0.00 ? ? ? ? ? 49 ASN A HA 15 ATOM 32938 H HB2 . ASN A 1 49 ? 4.469 -19.895 -1.939 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 15 ATOM 32939 H HB3 . ASN A 1 49 ? 4.158 -20.865 -0.513 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 15 ATOM 32940 H HD21 . ASN A 1 49 ? 5.717 -20.999 -3.240 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 15 ATOM 32941 H HD22 . ASN A 1 49 ? 5.515 -22.644 -3.742 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 15 ATOM 32942 N N . ILE A 1 50 ? 1.577 -19.452 0.423 1.00 0.00 ? ? ? ? ? 50 ILE A N 15 ATOM 32943 C CA . ILE A 1 50 ? 1.273 -18.400 1.378 1.00 0.00 ? ? ? ? ? 50 ILE A CA 15 ATOM 32944 C C . ILE A 1 50 ? 2.431 -17.401 1.415 1.00 0.00 ? ? ? ? ? 50 ILE A C 15 ATOM 32945 O O . ILE A 1 50 ? 3.596 -17.794 1.404 1.00 0.00 ? ? ? ? ? 50 ILE A O 15 ATOM 32946 C CB . ILE A 1 50 ? 0.933 -18.999 2.744 1.00 0.00 ? ? ? ? ? 50 ILE A CB 15 ATOM 32947 C CG1 . ILE A 1 50 ? -0.474 -19.600 2.745 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 15 ATOM 32948 C CG2 . ILE A 1 50 ? 1.115 -17.964 3.856 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 15 ATOM 32949 C CD1 . ILE A 1 50 ? -0.892 -20.015 4.157 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 15 ATOM 32950 H H . ILE A 1 50 ? 1.342 -20.377 0.723 1.00 0.00 ? ? ? ? ? 50 ILE A H 15 ATOM 32951 H HA . ILE A 1 50 ? 0.382 -17.884 1.021 1.00 0.00 ? ? ? ? ? 50 ILE A HA 15 ATOM 32952 H HB . ILE A 1 50 ? 1.631 -19.812 2.944 1.00 0.00 ? ? ? ? ? 50 ILE A HB 15 ATOM 32953 H HG12 . ILE A 1 50 ? -1.184 -18.873 2.350 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 15 ATOM 32954 H HG13 . ILE A 1 50 ? -0.503 -20.466 2.083 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 15 ATOM 32955 H HG21 . ILE A 1 50 ? 0.238 -17.970 4.504 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 15 ATOM 32956 H HG22 . ILE A 1 50 ? 2.001 -18.211 4.441 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 15 ATOM 32957 H HG23 . ILE A 1 50 ? 1.234 -16.974 3.416 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 15 ATOM 32958 H HD11 . ILE A 1 50 ? -1.360 -19.169 4.660 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 15 ATOM 32959 H HD12 . ILE A 1 50 ? -1.602 -20.840 4.098 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 15 ATOM 32960 H HD13 . ILE A 1 50 ? -0.013 -20.331 4.718 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 15 ATOM 32961 N N . VAL A 1 51 ? 2.069 -16.127 1.457 1.00 0.00 ? ? ? ? ? 51 VAL A N 15 ATOM 32962 C CA . VAL A 1 51 ? 3.063 -15.068 1.496 1.00 0.00 ? ? ? ? ? 51 VAL A CA 15 ATOM 32963 C C . VAL A 1 51 ? 2.719 -14.092 2.623 1.00 0.00 ? ? ? ? ? 51 VAL A C 15 ATOM 32964 O O . VAL A 1 51 ? 1.610 -13.562 2.672 1.00 0.00 ? ? ? ? ? 51 VAL A O 15 ATOM 32965 C CB . VAL A 1 51 ? 3.161 -14.391 0.127 1.00 0.00 ? ? ? ? ? 51 VAL A CB 15 ATOM 32966 C CG1 . VAL A 1 51 ? 3.993 -13.110 0.207 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 15 ATOM 32967 C CG2 . VAL A 1 51 ? 3.730 -15.350 -0.920 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 15 ATOM 32968 H H . VAL A 1 51 ? 1.119 -15.815 1.465 1.00 0.00 ? ? ? ? ? 51 VAL A H 15 ATOM 32969 H HA . VAL A 1 51 ? 4.027 -15.529 1.714 1.00 0.00 ? ? ? ? ? 51 VAL A HA 15 ATOM 32970 H HB . VAL A 1 51 ? 2.153 -14.116 -0.183 1.00 0.00 ? ? ? ? ? 51 VAL A HB 15 ATOM 32971 H HG11 . VAL A 1 51 ? 4.365 -12.855 -0.785 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 15 ATOM 32972 H HG12 . VAL A 1 51 ? 3.373 -12.296 0.583 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 15 ATOM 32973 H HG13 . VAL A 1 51 ? 4.836 -13.265 0.881 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 15 ATOM 32974 H HG21 . VAL A 1 51 ? 4.486 -14.835 -1.512 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 15 ATOM 32975 H HG22 . VAL A 1 51 ? 4.181 -16.207 -0.420 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 15 ATOM 32976 H HG23 . VAL A 1 51 ? 2.927 -15.692 -1.573 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 15 ATOM 32977 N N . ALA A 1 52 ? 3.690 -13.883 3.500 1.00 0.00 ? ? ? ? ? 52 ALA A N 15 ATOM 32978 C CA . ALA A 1 52 ? 3.503 -12.980 4.622 1.00 0.00 ? ? ? ? ? 52 ALA A CA 15 ATOM 32979 C C . ALA A 1 52 ? 3.859 -11.556 4.191 1.00 0.00 ? ? ? ? ? 52 ALA A C 15 ATOM 32980 O O . ALA A 1 52 ? 4.933 -11.321 3.639 1.00 0.00 ? ? ? ? ? 52 ALA A O 15 ATOM 32981 C CB . ALA A 1 52 ? 4.345 -13.458 5.808 1.00 0.00 ? ? ? ? ? 52 ALA A CB 15 ATOM 32982 H H . ALA A 1 52 ? 4.589 -14.318 3.452 1.00 0.00 ? ? ? ? ? 52 ALA A H 15 ATOM 32983 H HA . ALA A 1 52 ? 2.450 -13.013 4.903 1.00 0.00 ? ? ? ? ? 52 ALA A HA 15 ATOM 32984 H HB1 . ALA A 1 52 ? 5.086 -12.698 6.056 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 15 ATOM 32985 H HB2 . ALA A 1 52 ? 3.697 -13.629 6.667 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 15 ATOM 32986 H HB3 . ALA A 1 52 ? 4.850 -14.386 5.543 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 15 ATOM 32987 N N . PHE A 1 53 ? 2.937 -10.643 4.458 1.00 0.00 ? ? ? ? ? 53 PHE A N 15 ATOM 32988 C CA . PHE A 1 53 ? 3.141 -9.248 4.104 1.00 0.00 ? ? ? ? ? 53 PHE A CA 15 ATOM 32989 C C . PHE A 1 53 ? 3.147 -8.361 5.351 1.00 0.00 ? ? ? ? ? 53 PHE A C 15 ATOM 32990 O O . PHE A 1 53 ? 2.625 -8.748 6.395 1.00 0.00 ? ? ? ? ? 53 PHE A O 15 ATOM 32991 C CB . PHE A 1 53 ? 1.970 -8.839 3.208 1.00 0.00 ? ? ? ? ? 53 PHE A CB 15 ATOM 32992 C CG . PHE A 1 53 ? 0.617 -8.820 3.921 1.00 0.00 ? ? ? ? ? 53 PHE A CG 15 ATOM 32993 C CD1 . PHE A 1 53 ? 0.244 -7.728 4.642 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 15 ATOM 32994 C CD2 . PHE A 1 53 ? -0.212 -9.894 3.836 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 15 ATOM 32995 C CE1 . PHE A 1 53 ? -1.012 -7.710 5.304 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 15 ATOM 32996 C CE2 . PHE A 1 53 ? -1.468 -9.876 4.498 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 15 ATOM 32997 C CZ . PHE A 1 53 ? -1.841 -8.785 5.218 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 15 ATOM 32998 H H . PHE A 1 53 ? 2.066 -10.842 4.907 1.00 0.00 ? ? ? ? ? 53 PHE A H 15 ATOM 32999 H HA . PHE A 1 53 ? 4.108 -9.179 3.606 1.00 0.00 ? ? ? ? ? 53 PHE A HA 15 ATOM 33000 H HB2 . PHE A 1 53 ? 2.168 -7.848 2.799 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 15 ATOM 33001 H HB3 . PHE A 1 53 ? 1.914 -9.526 2.364 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 15 ATOM 33002 H HD1 . PHE A 1 53 ? 0.908 -6.867 4.710 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 15 ATOM 33003 H HD2 . PHE A 1 53 ? 0.087 -10.769 3.259 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 15 ATOM 33004 H HE1 . PHE A 1 53 ? -1.311 -6.835 5.881 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 15 ATOM 33005 H HE2 . PHE A 1 53 ? -2.133 -10.737 4.430 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 15 ATOM 33006 H HZ . PHE A 1 53 ? -2.805 -8.771 5.727 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 15 ATOM 33007 N N . LYS A 1 54 ? 3.745 -7.189 5.201 1.00 0.00 ? ? ? ? ? 54 LYS A N 15 ATOM 33008 C CA . LYS A 1 54 ? 3.827 -6.244 6.301 1.00 0.00 ? ? ? ? ? 54 LYS A CA 15 ATOM 33009 C C . LYS A 1 54 ? 3.852 -4.819 5.744 1.00 0.00 ? ? ? ? ? 54 LYS A C 15 ATOM 33010 O O . LYS A 1 54 ? 4.366 -4.585 4.651 1.00 0.00 ? ? ? ? ? 54 LYS A O 15 ATOM 33011 C CB . LYS A 1 54 ? 5.018 -6.573 7.203 1.00 0.00 ? ? ? ? ? 54 LYS A CB 15 ATOM 33012 C CG . LYS A 1 54 ? 4.660 -7.671 8.206 1.00 0.00 ? ? ? ? ? 54 LYS A CG 15 ATOM 33013 C CD . LYS A 1 54 ? 5.718 -7.775 9.307 1.00 0.00 ? ? ? ? ? 54 LYS A CD 15 ATOM 33014 C CE . LYS A 1 54 ? 5.065 -7.843 10.689 1.00 0.00 ? ? ? ? ? 54 LYS A CE 15 ATOM 33015 N NZ . LYS A 1 54 ? 4.575 -6.507 11.097 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 15 ATOM 33016 H H . LYS A 1 54 ? 4.168 -6.882 4.348 1.00 0.00 ? ? ? ? ? 54 LYS A H 15 ATOM 33017 H HA . LYS A 1 54 ? 2.925 -6.364 6.902 1.00 0.00 ? ? ? ? ? 54 LYS A HA 15 ATOM 33018 H HB2 . LYS A 1 54 ? 5.863 -6.894 6.593 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 15 ATOM 33019 H HB3 . LYS A 1 54 ? 5.334 -5.677 7.737 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 15 ATOM 33020 H HG2 . LYS A 1 54 ? 3.687 -7.460 8.650 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 15 ATOM 33021 H HG3 . LYS A 1 54 ? 4.573 -8.627 7.689 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 15 ATOM 33022 H HD2 . LYS A 1 54 ? 6.330 -8.662 9.146 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 15 ATOM 33023 H HD3 . LYS A 1 54 ? 6.384 -6.914 9.257 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 15 ATOM 33024 H HE2 . LYS A 1 54 ? 4.237 -8.551 10.673 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 15 ATOM 33025 H HE3 . LYS A 1 54 ? 5.785 -8.211 11.420 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 15 ATOM 33026 H HZ1 . LYS A 1 54 ? 5.347 -5.876 11.171 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 15 ATOM 33027 H HZ2 . LYS A 1 54 ? 3.930 -6.166 10.413 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 15 ATOM 33028 H HZ3 . LYS A 1 54 ? 4.115 -6.577 11.982 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 15 ATOM 33029 N N . VAL A 1 55 ? 3.292 -3.904 6.521 1.00 0.00 ? ? ? ? ? 55 VAL A N 15 ATOM 33030 C CA . VAL A 1 55 ? 3.244 -2.508 6.119 1.00 0.00 ? ? ? ? ? 55 VAL A CA 15 ATOM 33031 C C . VAL A 1 55 ? 4.074 -1.672 7.095 1.00 0.00 ? ? ? ? ? 55 VAL A C 15 ATOM 33032 O O . VAL A 1 55 ? 3.701 -1.517 8.257 1.00 0.00 ? ? ? ? ? 55 VAL A O 15 ATOM 33033 C CB . VAL A 1 55 ? 1.790 -2.042 6.018 1.00 0.00 ? ? ? ? ? 55 VAL A CB 15 ATOM 33034 C CG1 . VAL A 1 55 ? 1.714 -0.546 5.705 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 15 ATOM 33035 C CG2 . VAL A 1 55 ? 1.023 -2.860 4.977 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 15 ATOM 33036 H H . VAL A 1 55 ? 2.876 -4.102 7.409 1.00 0.00 ? ? ? ? ? 55 VAL A H 15 ATOM 33037 H HA . VAL A 1 55 ? 3.691 -2.436 5.127 1.00 0.00 ? ? ? ? ? 55 VAL A HA 15 ATOM 33038 H HB . VAL A 1 55 ? 1.318 -2.206 6.986 1.00 0.00 ? ? ? ? ? 55 VAL A HB 15 ATOM 33039 H HG11 . VAL A 1 55 ? 1.986 0.024 6.593 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 15 ATOM 33040 H HG12 . VAL A 1 55 ? 2.405 -0.309 4.896 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 15 ATOM 33041 H HG13 . VAL A 1 55 ? 0.699 -0.289 5.404 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 15 ATOM 33042 H HG21 . VAL A 1 55 ? 0.581 -3.734 5.455 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 15 ATOM 33043 H HG22 . VAL A 1 55 ? 0.235 -2.246 4.541 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 15 ATOM 33044 H HG23 . VAL A 1 55 ? 1.708 -3.182 4.192 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 15 ATOM 33045 N N . ARG A 1 56 ? 5.183 -1.155 6.587 1.00 0.00 ? ? ? ? ? 56 ARG A N 15 ATOM 33046 C CA . ARG A 1 56 ? 6.068 -0.338 7.400 1.00 0.00 ? ? ? ? ? 56 ARG A CA 15 ATOM 33047 C C . ARG A 1 56 ? 5.974 1.129 6.977 1.00 0.00 ? ? ? ? ? 56 ARG A C 15 ATOM 33048 O O . ARG A 1 56 ? 5.369 1.447 5.954 1.00 0.00 ? ? ? ? ? 56 ARG A O 15 ATOM 33049 C CB . ARG A 1 56 ? 7.520 -0.806 7.273 1.00 0.00 ? ? ? ? ? 56 ARG A CB 15 ATOM 33050 C CG . ARG A 1 56 ? 7.846 -1.872 8.321 1.00 0.00 ? ? ? ? ? 56 ARG A CG 15 ATOM 33051 C CD . ARG A 1 56 ? 9.312 -2.300 8.229 1.00 0.00 ? ? ? ? ? 56 ARG A CD 15 ATOM 33052 N NE . ARG A 1 56 ? 9.485 -3.644 8.823 1.00 0.00 ? ? ? ? ? 56 ARG A NE 15 ATOM 33053 C CZ . ARG A 1 56 ? 9.713 -3.868 10.124 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 15 ATOM 33054 N NH1 . ARG A 1 56 ? 9.798 -2.837 10.976 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 15 ATOM 33055 N NH2 . ARG A 1 56 ? 9.857 -5.122 10.574 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 15 ATOM 33056 H H . ARG A 1 56 ? 5.479 -1.286 5.641 1.00 0.00 ? ? ? ? ? 56 ARG A H 15 ATOM 33057 H HA . ARG A 1 56 ? 5.715 -0.476 8.422 1.00 0.00 ? ? ? ? ? 56 ARG A HA 15 ATOM 33058 H HB2 . ARG A 1 56 ? 7.690 -1.208 6.274 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 15 ATOM 33059 H HB3 . ARG A 1 56 ? 8.191 0.045 7.393 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 15 ATOM 33060 H HG2 . ARG A 1 56 ? 7.638 -1.483 9.318 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 15 ATOM 33061 H HG3 . ARG A 1 56 ? 7.201 -2.738 8.176 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 15 ATOM 33062 H HD2 . ARG A 1 56 ? 9.632 -2.309 7.188 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 15 ATOM 33063 H HD3 . ARG A 1 56 ? 9.943 -1.580 8.751 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 15 ATOM 33064 H HE . ARG A 1 56 ? 9.427 -4.436 8.214 1.00 0.00 ? ? ? ? ? 56 ARG A HE 15 ATOM 33065 H HH11 . ARG A 1 56 ? 9.690 -1.901 10.640 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 15 ATOM 33066 H HH12 . ARG A 1 56 ? 9.968 -3.004 11.947 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 15 ATOM 33067 H HH21 . ARG A 1 56 ? 9.793 -5.891 9.938 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 15 ATOM 33068 H HH22 . ARG A 1 56 ? 10.027 -5.288 11.545 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 15 ATOM 33069 N N . THR A 1 57 ? 6.579 1.985 7.787 1.00 0.00 ? ? ? ? ? 57 THR A N 15 ATOM 33070 C CA . THR A 1 57 ? 6.571 3.412 7.510 1.00 0.00 ? ? ? ? ? 57 THR A CA 15 ATOM 33071 C C . THR A 1 57 ? 7.491 4.150 8.484 1.00 0.00 ? ? ? ? ? 57 THR A C 15 ATOM 33072 O O . THR A 1 57 ? 7.916 3.585 9.491 1.00 0.00 ? ? ? ? ? 57 THR A O 15 ATOM 33073 C CB . THR A 1 57 ? 5.120 3.894 7.559 1.00 0.00 ? ? ? ? ? 57 THR A CB 15 ATOM 33074 O OG1 . THR A 1 57 ? 5.227 5.315 7.582 1.00 0.00 ? ? ? ? ? 57 THR A OG1 15 ATOM 33075 C CG2 . THR A 1 57 ? 4.434 3.552 8.883 1.00 0.00 ? ? ? ? ? 57 THR A CG2 15 ATOM 33076 H H . THR A 1 57 ? 7.069 1.719 8.617 1.00 0.00 ? ? ? ? ? 57 THR A H 15 ATOM 33077 H HA . THR A 1 57 ? 6.973 3.570 6.509 1.00 0.00 ? ? ? ? ? 57 THR A HA 15 ATOM 33078 H HB . THR A 1 57 ? 4.552 3.506 6.714 1.00 0.00 ? ? ? ? ? 57 THR A HB 15 ATOM 33079 H HG1 . THR A 1 57 ? 5.122 5.681 6.657 1.00 0.00 ? ? ? ? ? 57 THR A HG1 15 ATOM 33080 H HG21 . THR A 1 57 ? 4.383 2.469 8.996 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 15 ATOM 33081 H HG22 . THR A 1 57 ? 5.005 3.976 9.709 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 15 ATOM 33082 H HG23 . THR A 1 57 ? 3.425 3.965 8.888 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 15 ATOM 33083 N N . THR A 1 58 ? 7.770 5.401 8.152 1.00 0.00 ? ? ? ? ? 58 THR A N 15 ATOM 33084 C CA . THR A 1 58 ? 8.632 6.223 8.985 1.00 0.00 ? ? ? ? ? 58 THR A CA 15 ATOM 33085 C C . THR A 1 58 ? 7.815 6.910 10.082 1.00 0.00 ? ? ? ? ? 58 THR A C 15 ATOM 33086 O O . THR A 1 58 ? 8.292 7.846 10.721 1.00 0.00 ? ? ? ? ? 58 THR A O 15 ATOM 33087 C CB . THR A 1 58 ? 9.374 7.203 8.076 1.00 0.00 ? ? ? ? ? 58 THR A CB 15 ATOM 33088 O OG1 . THR A 1 58 ? 8.338 7.848 7.341 1.00 0.00 ? ? ? ? ? 58 THR A OG1 15 ATOM 33089 C CG2 . THR A 1 58 ? 10.205 6.494 7.004 1.00 0.00 ? ? ? ? ? 58 THR A CG2 15 ATOM 33090 H H . THR A 1 58 ? 7.420 5.854 7.332 1.00 0.00 ? ? ? ? ? 58 THR A H 15 ATOM 33091 H HA . THR A 1 58 ? 9.350 5.572 9.483 1.00 0.00 ? ? ? ? ? 58 THR A HA 15 ATOM 33092 H HB . THR A 1 58 ? 9.992 7.885 8.660 1.00 0.00 ? ? ? ? ? 58 THR A HB 15 ATOM 33093 H HG1 . THR A 1 58 ? 7.912 8.559 7.901 1.00 0.00 ? ? ? ? ? 58 THR A HG1 15 ATOM 33094 H HG21 . THR A 1 58 ? 10.188 5.419 7.184 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 15 ATOM 33095 H HG22 . THR A 1 58 ? 9.786 6.705 6.020 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 15 ATOM 33096 H HG23 . THR A 1 58 ? 11.233 6.853 7.045 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 15 ATOM 33097 N N . ALA A 1 59 ? 6.598 6.419 10.265 1.00 0.00 ? ? ? ? ? 59 ALA A N 15 ATOM 33098 C CA . ALA A 1 59 ? 5.711 6.974 11.273 1.00 0.00 ? ? ? ? ? 59 ALA A CA 15 ATOM 33099 C C . ALA A 1 59 ? 4.585 5.978 11.559 1.00 0.00 ? ? ? ? ? 59 ALA A C 15 ATOM 33100 O O . ALA A 1 59 ? 3.450 6.179 11.132 1.00 0.00 ? ? ? ? ? 59 ALA A O 15 ATOM 33101 C CB . ALA A 1 59 ? 5.183 8.329 10.798 1.00 0.00 ? ? ? ? ? 59 ALA A CB 15 ATOM 33102 H H . ALA A 1 59 ? 6.218 5.657 9.740 1.00 0.00 ? ? ? ? ? 59 ALA A H 15 ATOM 33103 H HA . ALA A 1 59 ? 6.293 7.123 12.182 1.00 0.00 ? ? ? ? ? 59 ALA A HA 15 ATOM 33104 H HB1 . ALA A 1 59 ? 4.273 8.576 11.344 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 15 ATOM 33105 H HB2 . ALA A 1 59 ? 5.936 9.096 10.980 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 15 ATOM 33106 H HB3 . ALA A 1 59 ? 4.965 8.281 9.731 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 15 ATOM 33107 N N . PRO A 1 60 ? 4.949 4.897 12.300 1.00 0.00 ? ? ? ? ? 60 PRO A N 15 ATOM 33108 C CA . PRO A 1 60 ? 3.983 3.869 12.649 1.00 0.00 ? ? ? ? ? 60 PRO A CA 15 ATOM 33109 C C . PRO A 1 60 ? 3.042 4.354 13.754 1.00 0.00 ? ? ? ? ? 60 PRO A C 15 ATOM 33110 O O . PRO A 1 60 ? 2.070 3.677 14.087 1.00 0.00 ? ? ? ? ? 60 PRO A O 15 ATOM 33111 C CB . PRO A 1 60 ? 4.818 2.669 13.064 1.00 0.00 ? ? ? ? ? 60 PRO A CB 15 ATOM 33112 C CG . PRO A 1 60 ? 6.203 3.212 13.377 1.00 0.00 ? ? ? ? ? 60 PRO A CG 15 ATOM 33113 C CD . PRO A 1 60 ? 6.285 4.626 12.824 1.00 0.00 ? ? ? ? ? 60 PRO A CD 15 ATOM 33114 H HA . PRO A 1 60 ? 3.399 3.661 11.864 1.00 0.00 ? ? ? ? ? 60 PRO A HA 15 ATOM 33115 H HB2 . PRO A 1 60 ? 4.386 2.174 13.934 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 15 ATOM 33116 H HB3 . PRO A 1 60 ? 4.861 1.928 12.265 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 15 ATOM 33117 H HG2 . PRO A 1 60 ? 6.378 3.213 14.453 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 15 ATOM 33118 H HG3 . PRO A 1 60 ? 6.971 2.582 12.929 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 15 ATOM 33119 H HD2 . PRO A 1 60 ? 6.558 5.340 13.600 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 15 ATOM 33120 H HD3 . PRO A 1 60 ? 7.040 4.701 12.041 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 15 ATOM 33121 N N . GLU A 1 61 ? 3.365 5.521 14.292 1.00 0.00 ? ? ? ? ? 61 GLU A N 15 ATOM 33122 C CA . GLU A 1 61 ? 2.560 6.103 15.353 1.00 0.00 ? ? ? ? ? 61 GLU A CA 15 ATOM 33123 C C . GLU A 1 61 ? 1.797 7.322 14.832 1.00 0.00 ? ? ? ? ? 61 GLU A C 15 ATOM 33124 O O . GLU A 1 61 ? 1.560 8.275 15.574 1.00 0.00 ? ? ? ? ? 61 GLU A O 15 ATOM 33125 C CB . GLU A 1 61 ? 3.427 6.473 16.558 1.00 0.00 ? ? ? ? ? 61 GLU A CB 15 ATOM 33126 C CG . GLU A 1 61 ? 4.517 7.473 16.164 1.00 0.00 ? ? ? ? ? 61 GLU A CG 15 ATOM 33127 C CD . GLU A 1 61 ? 5.358 7.874 17.377 1.00 0.00 ? ? ? ? ? 61 GLU A CD 15 ATOM 33128 O OE1 . GLU A 1 61 ? 5.014 8.909 17.989 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 15 ATOM 33129 O OE2 . GLU A 1 61 ? 6.325 7.138 17.666 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 15 ATOM 33130 H H . GLU A 1 61 ? 4.157 6.064 14.016 1.00 0.00 ? ? ? ? ? 61 GLU A H 15 ATOM 33131 H HA . GLU A 1 61 ? 1.857 5.323 15.645 1.00 0.00 ? ? ? ? ? 61 GLU A HA 15 ATOM 33132 H HB2 . GLU A 1 61 ? 2.803 6.901 17.342 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 15 ATOM 33133 H HB3 . GLU A 1 61 ? 3.886 5.574 16.971 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 15 ATOM 33134 H HG2 . GLU A 1 61 ? 5.159 7.033 15.401 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 15 ATOM 33135 H HG3 . GLU A 1 61 ? 4.060 8.359 15.724 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 15 ATOM 33136 N N . LYS A 1 62 ? 1.433 7.253 13.560 1.00 0.00 ? ? ? ? ? 62 LYS A N 15 ATOM 33137 C CA . LYS A 1 62 ? 0.702 8.340 12.930 1.00 0.00 ? ? ? ? ? 62 LYS A CA 15 ATOM 33138 C C . LYS A 1 62 ? -0.297 7.762 11.926 1.00 0.00 ? ? ? ? ? 62 LYS A C 15 ATOM 33139 O O . LYS A 1 62 ? -1.458 8.167 11.897 1.00 0.00 ? ? ? ? ? 62 LYS A O 15 ATOM 33140 C CB . LYS A 1 62 ? 1.670 9.355 12.320 1.00 0.00 ? ? ? ? ? 62 LYS A CB 15 ATOM 33141 C CG . LYS A 1 62 ? 2.514 10.028 13.404 1.00 0.00 ? ? ? ? ? 62 LYS A CG 15 ATOM 33142 C CD . LYS A 1 62 ? 3.610 10.898 12.785 1.00 0.00 ? ? ? ? ? 62 LYS A CD 15 ATOM 33143 C CE . LYS A 1 62 ? 3.057 11.738 11.632 1.00 0.00 ? ? ? ? ? 62 LYS A CE 15 ATOM 33144 N NZ . LYS A 1 62 ? 3.771 13.032 11.544 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 15 ATOM 33145 H H . LYS A 1 62 ? 1.630 6.475 12.963 1.00 0.00 ? ? ? ? ? 62 LYS A H 15 ATOM 33146 H HA . LYS A 1 62 ? 0.146 8.856 13.713 1.00 0.00 ? ? ? ? ? 62 LYS A HA 15 ATOM 33147 H HB2 . LYS A 1 62 ? 2.323 8.856 11.603 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 15 ATOM 33148 H HB3 . LYS A 1 62 ? 1.110 10.110 11.768 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 15 ATOM 33149 H HG2 . LYS A 1 62 ? 1.875 10.641 14.040 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 15 ATOM 33150 H HG3 . LYS A 1 62 ? 2.965 9.269 14.043 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 15 ATOM 33151 H HD2 . LYS A 1 62 ? 4.034 11.553 13.546 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 15 ATOM 33152 H HD3 . LYS A 1 62 ? 4.420 10.265 12.422 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 15 ATOM 33153 H HE2 . LYS A 1 62 ? 3.163 11.194 10.693 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 15 ATOM 33154 H HE3 . LYS A 1 62 ? 1.992 11.913 11.780 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 15 ATOM 33155 H HZ1 . LYS A 1 62 ? 3.330 13.697 12.147 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 15 ATOM 33156 H HZ2 . LYS A 1 62 ? 4.722 12.907 11.825 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 15 ATOM 33157 H HZ3 . LYS A 1 62 ? 3.742 13.365 10.602 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 15 ATOM 33158 N N . TYR A 1 63 ? 0.191 6.824 11.127 1.00 0.00 ? ? ? ? ? 63 TYR A N 15 ATOM 33159 C CA . TYR A 1 63 ? -0.645 6.186 10.124 1.00 0.00 ? ? ? ? ? 63 TYR A CA 15 ATOM 33160 C C . TYR A 1 63 ? -1.108 4.806 10.593 1.00 0.00 ? ? ? ? ? 63 TYR A C 15 ATOM 33161 O O . TYR A 1 63 ? -0.286 3.943 10.900 1.00 0.00 ? ? ? ? ? 63 TYR A O 15 ATOM 33162 C CB . TYR A 1 63 ? 0.236 6.022 8.884 1.00 0.00 ? ? ? ? ? 63 TYR A CB 15 ATOM 33163 C CG . TYR A 1 63 ? 0.803 7.336 8.345 1.00 0.00 ? ? ? ? ? 63 TYR A CG 15 ATOM 33164 C CD1 . TYR A 1 63 ? 2.119 7.674 8.593 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 15 ATOM 33165 C CD2 . TYR A 1 63 ? 0.000 8.185 7.610 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 15 ATOM 33166 C CE1 . TYR A 1 63 ? 2.653 8.911 8.085 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 15 ATOM 33167 C CE2 . TYR A 1 63 ? 0.534 9.422 7.103 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 15 ATOM 33168 C CZ . TYR A 1 63 ? 1.834 9.724 7.365 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 15 ATOM 33169 O OH . TYR A 1 63 ? 2.338 10.892 6.885 1.00 0.00 ? ? ? ? ? 63 TYR A OH 15 ATOM 33170 H H . TYR A 1 63 ? 1.136 6.500 11.158 1.00 0.00 ? ? ? ? ? 63 TYR A H 15 ATOM 33171 H HA . TYR A 1 63 ? -1.518 6.819 9.962 1.00 0.00 ? ? ? ? ? 63 TYR A HA 15 ATOM 33172 H HB2 . TYR A 1 63 ? 1.063 5.353 9.124 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 15 ATOM 33173 H HB3 . TYR A 1 63 ? -0.346 5.540 8.099 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 15 ATOM 33174 H HD1 . TYR A 1 63 ? 2.753 7.004 9.173 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 15 ATOM 33175 H HD2 . TYR A 1 63 ? -1.038 7.918 7.415 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 15 ATOM 33176 H HE1 . TYR A 1 63 ? 3.689 9.190 8.274 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 15 ATOM 33177 H HE2 . TYR A 1 63 ? -0.089 10.101 6.521 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 15 ATOM 33178 H HH . TYR A 1 63 ? 2.894 11.338 7.587 1.00 0.00 ? ? ? ? ? 63 TYR A HH 15 ATOM 33179 N N . ARG A 1 64 ? -2.421 4.640 10.635 1.00 0.00 ? ? ? ? ? 64 ARG A N 15 ATOM 33180 C CA . ARG A 1 64 ? -3.003 3.379 11.061 1.00 0.00 ? ? ? ? ? 64 ARG A CA 15 ATOM 33181 C C . ARG A 1 64 ? -2.960 2.361 9.920 1.00 0.00 ? ? ? ? ? 64 ARG A C 15 ATOM 33182 O O . ARG A 1 64 ? -3.825 2.367 9.045 1.00 0.00 ? ? ? ? ? 64 ARG A O 15 ATOM 33183 C CB . ARG A 1 64 ? -4.453 3.566 11.514 1.00 0.00 ? ? ? ? ? 64 ARG A CB 15 ATOM 33184 C CG . ARG A 1 64 ? -4.951 2.340 12.281 1.00 0.00 ? ? ? ? ? 64 ARG A CG 15 ATOM 33185 C CD . ARG A 1 64 ? -6.331 1.904 11.784 1.00 0.00 ? ? ? ? ? 64 ARG A CD 15 ATOM 33186 N NE . ARG A 1 64 ? -7.246 1.718 12.932 1.00 0.00 ? ? ? ? ? 64 ARG A NE 15 ATOM 33187 C CZ . ARG A 1 64 ? -7.144 0.720 13.820 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 15 ATOM 33188 N NH1 . ARG A 1 64 ? -6.165 -0.187 13.699 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 15 ATOM 33189 N NH2 . ARG A 1 64 ? -8.020 0.630 14.830 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 15 ATOM 33190 H H . ARG A 1 64 ? -3.083 5.347 10.384 1.00 0.00 ? ? ? ? ? 64 ARG A H 15 ATOM 33191 H HA . ARG A 1 64 ? -2.385 3.055 11.899 1.00 0.00 ? ? ? ? ? 64 ARG A HA 15 ATOM 33192 H HB2 . ARG A 1 64 ? -4.529 4.451 12.146 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 15 ATOM 33193 H HB3 . ARG A 1 64 ? -5.089 3.739 10.646 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 15 ATOM 33194 H HG2 . ARG A 1 64 ? -4.242 1.520 12.163 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 15 ATOM 33195 H HG3 . ARG A 1 64 ? -4.999 2.567 13.346 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 15 ATOM 33196 H HD2 . ARG A 1 64 ? -6.734 2.654 11.104 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 15 ATOM 33197 H HD3 . ARG A 1 64 ? -6.247 0.975 11.220 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 15 ATOM 33198 H HE . ARG A 1 64 ? -7.988 2.378 13.051 1.00 0.00 ? ? ? ? ? 64 ARG A HE 15 ATOM 33199 H HH11 . ARG A 1 64 ? -5.511 -0.120 12.945 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 15 ATOM 33200 H HH12 . ARG A 1 64 ? -6.089 -0.932 14.362 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 15 ATOM 33201 H HH21 . ARG A 1 64 ? -8.750 1.307 14.921 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 15 ATOM 33202 H HH22 . ARG A 1 64 ? -7.943 -0.115 15.493 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 15 ATOM 33203 N N . VAL A 1 65 ? -1.945 1.511 9.965 1.00 0.00 ? ? ? ? ? 65 VAL A N 15 ATOM 33204 C CA . VAL A 1 65 ? -1.778 0.490 8.945 1.00 0.00 ? ? ? ? ? 65 VAL A CA 15 ATOM 33205 C C . VAL A 1 65 ? -2.274 -0.852 9.487 1.00 0.00 ? ? ? ? ? 65 VAL A C 15 ATOM 33206 O O . VAL A 1 65 ? -1.717 -1.381 10.448 1.00 0.00 ? ? ? ? ? 65 VAL A O 15 ATOM 33207 C CB . VAL A 1 65 ? -0.320 0.446 8.483 1.00 0.00 ? ? ? ? ? 65 VAL A CB 15 ATOM 33208 C CG1 . VAL A 1 65 ? 0.390 1.768 8.780 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 15 ATOM 33209 C CG2 . VAL A 1 65 ? 0.422 -0.731 9.120 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 15 ATOM 33210 H H . VAL A 1 65 ? -1.245 1.513 10.680 1.00 0.00 ? ? ? ? ? 65 VAL A H 15 ATOM 33211 H HA . VAL A 1 65 ? -2.394 0.773 8.092 1.00 0.00 ? ? ? ? ? 65 VAL A HA 15 ATOM 33212 H HB . VAL A 1 65 ? -0.315 0.299 7.403 1.00 0.00 ? ? ? ? ? 65 VAL A HB 15 ATOM 33213 H HG11 . VAL A 1 65 ? 1.389 1.750 8.344 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 15 ATOM 33214 H HG12 . VAL A 1 65 ? -0.180 2.591 8.349 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 15 ATOM 33215 H HG13 . VAL A 1 65 ? 0.467 1.905 9.859 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 15 ATOM 33216 H HG21 . VAL A 1 65 ? 1.465 -0.717 8.803 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 15 ATOM 33217 H HG22 . VAL A 1 65 ? 0.372 -0.646 10.206 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 15 ATOM 33218 H HG23 . VAL A 1 65 ? -0.041 -1.666 8.806 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 15 ATOM 33219 N N . LYS A 1 66 ? -3.315 -1.364 8.848 1.00 0.00 ? ? ? ? ? 66 LYS A N 15 ATOM 33220 C CA . LYS A 1 66 ? -3.893 -2.634 9.254 1.00 0.00 ? ? ? ? ? 66 LYS A CA 15 ATOM 33221 C C . LYS A 1 66 ? -4.645 -3.249 8.072 1.00 0.00 ? ? ? ? ? 66 LYS A C 15 ATOM 33222 O O . LYS A 1 66 ? -5.421 -2.568 7.404 1.00 0.00 ? ? ? ? ? 66 LYS A O 15 ATOM 33223 C CB . LYS A 1 66 ? -4.755 -2.454 10.505 1.00 0.00 ? ? ? ? ? 66 LYS A CB 15 ATOM 33224 C CG . LYS A 1 66 ? -5.508 -3.743 10.841 1.00 0.00 ? ? ? ? ? 66 LYS A CG 15 ATOM 33225 C CD . LYS A 1 66 ? -6.944 -3.442 11.275 1.00 0.00 ? ? ? ? ? 66 LYS A CD 15 ATOM 33226 C CE . LYS A 1 66 ? -7.935 -3.770 10.156 1.00 0.00 ? ? ? ? ? 66 LYS A CE 15 ATOM 33227 N NZ . LYS A 1 66 ? -9.281 -4.026 10.714 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 15 ATOM 33228 H H . LYS A 1 66 ? -3.762 -0.927 8.068 1.00 0.00 ? ? ? ? ? 66 LYS A H 15 ATOM 33229 H HA . LYS A 1 66 ? -3.070 -3.296 9.523 1.00 0.00 ? ? ? ? ? 66 LYS A HA 15 ATOM 33230 H HB2 . LYS A 1 66 ? -4.126 -2.167 11.348 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 15 ATOM 33231 H HB3 . LYS A 1 66 ? -5.466 -1.644 10.348 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 15 ATOM 33232 H HG2 . LYS A 1 66 ? -5.517 -4.400 9.972 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 15 ATOM 33233 H HG3 . LYS A 1 66 ? -4.988 -4.275 11.638 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 15 ATOM 33234 H HD2 . LYS A 1 66 ? -7.189 -4.023 12.164 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 15 ATOM 33235 H HD3 . LYS A 1 66 ? -7.033 -2.390 11.547 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 15 ATOM 33236 H HE2 . LYS A 1 66 ? -7.980 -2.943 9.448 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 15 ATOM 33237 H HE3 . LYS A 1 66 ? -7.592 -4.645 9.603 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 15 ATOM 33238 H HZ1 . LYS A 1 66 ? -9.233 -4.778 11.371 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 15 ATOM 33239 H HZ2 . LYS A 1 66 ? -9.613 -3.202 11.175 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 15 ATOM 33240 H HZ3 . LYS A 1 66 ? -9.909 -4.269 9.974 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 15 ATOM 33241 N N . PRO A 1 67 ? -4.380 -4.563 7.844 1.00 0.00 ? ? ? ? ? 67 PRO A N 15 ATOM 33242 C CA . PRO A 1 67 ? -3.447 -5.296 8.683 1.00 0.00 ? ? ? ? ? 67 PRO A CA 15 ATOM 33243 C C . PRO A 1 67 ? -2.002 -4.913 8.359 1.00 0.00 ? ? ? ? ? 67 PRO A C 15 ATOM 33244 O O . PRO A 1 67 ? -1.679 -4.607 7.212 1.00 0.00 ? ? ? ? ? 67 PRO A O 15 ATOM 33245 C CB . PRO A 1 67 ? -3.748 -6.762 8.419 1.00 0.00 ? ? ? ? ? 67 PRO A CB 15 ATOM 33246 C CG . PRO A 1 67 ? -4.512 -6.800 7.105 1.00 0.00 ? ? ? ? ? 67 PRO A CG 15 ATOM 33247 C CD . PRO A 1 67 ? -4.961 -5.384 6.786 1.00 0.00 ? ? ? ? ? 67 PRO A CD 15 ATOM 33248 H HA . PRO A 1 67 ? -3.584 -5.057 9.645 1.00 0.00 ? ? ? ? ? 67 PRO A HA 15 ATOM 33249 H HB2 . PRO A 1 67 ? -2.828 -7.343 8.353 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 15 ATOM 33250 H HB3 . PRO A 1 67 ? -4.339 -7.191 9.228 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 15 ATOM 33251 H HG2 . PRO A 1 67 ? -3.880 -7.190 6.307 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 15 ATOM 33252 H HG3 . PRO A 1 67 ? -5.372 -7.465 7.184 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 15 ATOM 33253 H HD2 . PRO A 1 67 ? -4.610 -5.069 5.803 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 15 ATOM 33254 H HD3 . PRO A 1 67 ? -6.048 -5.306 6.776 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 15 ATOM 33255 N N . SER A 1 68 ? -1.169 -4.944 9.389 1.00 0.00 ? ? ? ? ? 68 SER A N 15 ATOM 33256 C CA . SER A 1 68 ? 0.234 -4.605 9.228 1.00 0.00 ? ? ? ? ? 68 SER A CA 15 ATOM 33257 C C . SER A 1 68 ? 1.102 -5.844 9.455 1.00 0.00 ? ? ? ? ? 68 SER A C 15 ATOM 33258 O O . SER A 1 68 ? 2.326 -5.775 9.362 1.00 0.00 ? ? ? ? ? 68 SER A O 15 ATOM 33259 C CB . SER A 1 68 ? 0.644 -3.487 10.189 1.00 0.00 ? ? ? ? ? 68 SER A CB 15 ATOM 33260 O OG . SER A 1 68 ? 1.158 -3.999 11.415 1.00 0.00 ? ? ? ? ? 68 SER A OG 15 ATOM 33261 H H . SER A 1 68 ? -1.440 -5.195 10.319 1.00 0.00 ? ? ? ? ? 68 SER A H 15 ATOM 33262 H HA . SER A 1 68 ? 0.330 -4.253 8.201 1.00 0.00 ? ? ? ? ? 68 SER A HA 15 ATOM 33263 H HB2 . SER A 1 68 ? 1.398 -2.859 9.714 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 15 ATOM 33264 H HB3 . SER A 1 68 ? -0.217 -2.851 10.394 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 15 ATOM 33265 H HG . SER A 1 68 ? 0.408 -4.182 12.050 1.00 0.00 ? ? ? ? ? 68 SER A HG 15 ATOM 33266 N N . ASN A 1 69 ? 0.433 -6.950 9.748 1.00 0.00 ? ? ? ? ? 69 ASN A N 15 ATOM 33267 C CA . ASN A 1 69 ? 1.127 -8.203 9.989 1.00 0.00 ? ? ? ? ? 69 ASN A CA 15 ATOM 33268 C C . ASN A 1 69 ? 0.185 -9.370 9.686 1.00 0.00 ? ? ? ? ? 69 ASN A C 15 ATOM 33269 O O . ASN A 1 69 ? -0.806 -9.570 10.386 1.00 0.00 ? ? ? ? ? 69 ASN A O 15 ATOM 33270 C CB . ASN A 1 69 ? 1.566 -8.318 11.450 1.00 0.00 ? ? ? ? ? 69 ASN A CB 15 ATOM 33271 C CG . ASN A 1 69 ? 0.365 -8.225 12.393 1.00 0.00 ? ? ? ? ? 69 ASN A CG 15 ATOM 33272 O OD1 . ASN A 1 69 ? -0.182 -9.219 12.842 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 15 ATOM 33273 N ND2 . ASN A 1 69 ? -0.014 -6.980 12.666 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 15 ATOM 33274 H H . ASN A 1 69 ? -0.563 -6.998 9.822 1.00 0.00 ? ? ? ? ? 69 ASN A H 15 ATOM 33275 H HA . ASN A 1 69 ? 1.993 -8.183 9.327 1.00 0.00 ? ? ? ? ? 69 ASN A HA 15 ATOM 33276 H HB2 . ASN A 1 69 ? 2.083 -9.265 11.605 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 15 ATOM 33277 H HB3 . ASN A 1 69 ? 2.278 -7.525 11.683 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 15 ATOM 33278 H HD21 . ASN A 1 69 ? 0.478 -6.208 12.264 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 15 ATOM 33279 H HD22 . ASN A 1 69 ? -0.791 -6.816 13.273 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 15 ATOM 33280 N N . SER A 1 70 ? 0.528 -10.109 8.641 1.00 0.00 ? ? ? ? ? 70 SER A N 15 ATOM 33281 C CA . SER A 1 70 ? -0.275 -11.251 8.236 1.00 0.00 ? ? ? ? ? 70 SER A CA 15 ATOM 33282 C C . SER A 1 70 ? 0.235 -11.803 6.903 1.00 0.00 ? ? ? ? ? 70 SER A C 15 ATOM 33283 O O . SER A 1 70 ? 1.337 -11.470 6.470 1.00 0.00 ? ? ? ? ? 70 SER A O 15 ATOM 33284 C CB . SER A 1 70 ? -1.753 -10.872 8.124 1.00 0.00 ? ? ? ? ? 70 SER A CB 15 ATOM 33285 O OG . SER A 1 70 ? -2.596 -11.809 8.789 1.00 0.00 ? ? ? ? ? 70 SER A OG 15 ATOM 33286 H H . SER A 1 70 ? 1.336 -9.940 8.077 1.00 0.00 ? ? ? ? ? 70 SER A H 15 ATOM 33287 H HA . SER A 1 70 ? -0.149 -11.988 9.029 1.00 0.00 ? ? ? ? ? 70 SER A HA 15 ATOM 33288 H HB2 . SER A 1 70 ? -1.907 -9.880 8.549 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 15 ATOM 33289 H HB3 . SER A 1 70 ? -2.034 -10.815 7.072 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 15 ATOM 33290 H HG . SER A 1 70 ? -2.162 -12.118 9.635 1.00 0.00 ? ? ? ? ? 70 SER A HG 15 ATOM 33291 N N . SER A 1 71 ? -0.592 -12.637 6.290 1.00 0.00 ? ? ? ? ? 71 SER A N 15 ATOM 33292 C CA . SER A 1 71 ? -0.239 -13.238 5.015 1.00 0.00 ? ? ? ? ? 71 SER A CA 15 ATOM 33293 C C . SER A 1 71 ? -1.456 -13.254 4.089 1.00 0.00 ? ? ? ? ? 71 SER A C 15 ATOM 33294 O O . SER A 1 71 ? -2.592 -13.142 4.549 1.00 0.00 ? ? ? ? ? 71 SER A O 15 ATOM 33295 C CB . SER A 1 71 ? 0.301 -14.657 5.206 1.00 0.00 ? ? ? ? ? 71 SER A CB 15 ATOM 33296 O OG . SER A 1 71 ? -0.397 -15.606 4.405 1.00 0.00 ? ? ? ? ? 71 SER A OG 15 ATOM 33297 H H . SER A 1 71 ? -1.487 -12.902 6.649 1.00 0.00 ? ? ? ? ? 71 SER A H 15 ATOM 33298 H HA . SER A 1 71 ? 0.546 -12.604 4.605 1.00 0.00 ? ? ? ? ? 71 SER A HA 15 ATOM 33299 H HB2 . SER A 1 71 ? 1.361 -14.679 4.953 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 15 ATOM 33300 H HB3 . SER A 1 71 ? 0.219 -14.938 6.256 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 15 ATOM 33301 H HG . SER A 1 71 ? -0.955 -16.199 4.986 1.00 0.00 ? ? ? ? ? 71 SER A HG 15 ATOM 33302 N N . CYS A 1 72 ? -1.178 -13.394 2.801 1.00 0.00 ? ? ? ? ? 72 CYS A N 15 ATOM 33303 C CA . CYS A 1 72 ? -2.237 -13.426 1.806 1.00 0.00 ? ? ? ? ? 72 CYS A CA 15 ATOM 33304 C C . CYS A 1 72 ? -2.141 -14.750 1.045 1.00 0.00 ? ? ? ? ? 72 CYS A C 15 ATOM 33305 O O . CYS A 1 72 ? -1.145 -15.013 0.373 1.00 0.00 ? ? ? ? ? 72 CYS A O 15 ATOM 33306 C CB . CYS A 1 72 ? -2.166 -12.221 0.866 1.00 0.00 ? ? ? ? ? 72 CYS A CB 15 ATOM 33307 S SG . CYS A 1 72 ? -3.371 -12.419 -0.496 1.00 0.00 ? ? ? ? ? 72 CYS A SG 15 ATOM 33308 H H . CYS A 1 72 ? -0.252 -13.485 2.436 1.00 0.00 ? ? ? ? ? 72 CYS A H 15 ATOM 33309 H HA . CYS A 1 72 ? -3.179 -13.360 2.350 1.00 0.00 ? ? ? ? ? 72 CYS A HA 15 ATOM 33310 H HB2 . CYS A 1 72 ? -2.377 -11.306 1.419 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 15 ATOM 33311 H HB3 . CYS A 1 72 ? -1.159 -12.124 0.461 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 15 ATOM 33312 H HG . CYS A 1 72 ? -2.537 -12.070 -1.472 1.00 0.00 ? ? ? ? ? 72 CYS A HG 15 ATOM 33313 N N . ASP A 1 73 ? -3.190 -15.549 1.176 1.00 0.00 ? ? ? ? ? 73 ASP A N 15 ATOM 33314 C CA . ASP A 1 73 ? -3.237 -16.839 0.509 1.00 0.00 ? ? ? ? ? 73 ASP A CA 15 ATOM 33315 C C . ASP A 1 73 ? -2.810 -16.669 -0.950 1.00 0.00 ? ? ? ? ? 73 ASP A C 15 ATOM 33316 O O . ASP A 1 73 ? -2.840 -15.562 -1.485 1.00 0.00 ? ? ? ? ? 73 ASP A O 15 ATOM 33317 C CB . ASP A 1 73 ? -4.654 -17.415 0.523 1.00 0.00 ? ? ? ? ? 73 ASP A CB 15 ATOM 33318 C CG . ASP A 1 73 ? -5.103 -17.996 1.865 1.00 0.00 ? ? ? ? ? 73 ASP A CG 15 ATOM 33319 O OD1 . ASP A 1 73 ? -5.926 -17.327 2.526 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 15 ATOM 33320 O OD2 . ASP A 1 73 ? -4.613 -19.096 2.199 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 15 ATOM 33321 H H . ASP A 1 73 ? -3.997 -15.327 1.724 1.00 0.00 ? ? ? ? ? 73 ASP A H 15 ATOM 33322 H HA . ASP A 1 73 ? -2.555 -17.477 1.071 1.00 0.00 ? ? ? ? ? 73 ASP A HA 15 ATOM 33323 H HB2 . ASP A 1 73 ? -5.352 -16.630 0.232 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 15 ATOM 33324 H HB3 . ASP A 1 73 ? -4.720 -18.196 -0.235 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 15 ATOM 33325 N N . PRO A 1 74 ? -2.411 -17.812 -1.569 1.00 0.00 ? ? ? ? ? 74 PRO A N 15 ATOM 33326 C CA . PRO A 1 74 ? -1.978 -17.801 -2.956 1.00 0.00 ? ? ? ? ? 74 PRO A CA 15 ATOM 33327 C C . PRO A 1 74 ? -3.172 -17.665 -3.902 1.00 0.00 ? ? ? ? ? 74 PRO A C 15 ATOM 33328 O O . PRO A 1 74 ? -4.081 -18.494 -3.885 1.00 0.00 ? ? ? ? ? 74 PRO A O 15 ATOM 33329 C CB . PRO A 1 74 ? -1.219 -19.104 -3.142 1.00 0.00 ? ? ? ? ? 74 PRO A CB 15 ATOM 33330 C CG . PRO A 1 74 ? -1.649 -20.005 -1.996 1.00 0.00 ? ? ? ? ? 74 PRO A CG 15 ATOM 33331 C CD . PRO A 1 74 ? -2.361 -19.141 -0.967 1.00 0.00 ? ? ? ? ? 74 PRO A CD 15 ATOM 33332 H HA . PRO A 1 74 ? -1.398 -17.006 -3.132 1.00 0.00 ? ? ? ? ? 74 PRO A HA 15 ATOM 33333 H HB2 . PRO A 1 74 ? -1.453 -19.559 -4.105 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 15 ATOM 33334 H HB3 . PRO A 1 74 ? -0.142 -18.935 -3.123 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 15 ATOM 33335 H HG2 . PRO A 1 74 ? -2.310 -20.793 -2.357 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 15 ATOM 33336 H HG3 . PRO A 1 74 ? -0.784 -20.495 -1.549 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 15 ATOM 33337 H HD2 . PRO A 1 74 ? -3.362 -19.519 -0.758 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 15 ATOM 33338 H HD3 . PRO A 1 74 ? -1.822 -19.128 -0.020 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 15 ATOM 33339 N N . GLY A 1 75 ? -3.133 -16.612 -4.706 1.00 0.00 ? ? ? ? ? 75 GLY A N 15 ATOM 33340 C CA . GLY A 1 75 ? -4.201 -16.357 -5.657 1.00 0.00 ? ? ? ? ? 75 GLY A CA 15 ATOM 33341 C C . GLY A 1 75 ? -5.360 -15.610 -4.994 1.00 0.00 ? ? ? ? ? 75 GLY A C 15 ATOM 33342 O O . GLY A 1 75 ? -6.525 -15.916 -5.244 1.00 0.00 ? ? ? ? ? 75 GLY A O 15 ATOM 33343 H H . GLY A 1 75 ? -2.391 -15.942 -4.714 1.00 0.00 ? ? ? ? ? 75 GLY A H 15 ATOM 33344 H HA2 . GLY A 1 75 ? -3.817 -15.771 -6.492 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 15 ATOM 33345 H HA3 . GLY A 1 75 ? -4.560 -17.300 -6.069 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 15 ATOM 33346 N N . ALA A 1 76 ? -5.000 -14.645 -4.160 1.00 0.00 ? ? ? ? ? 76 ALA A N 15 ATOM 33347 C CA . ALA A 1 76 ? -5.995 -13.852 -3.459 1.00 0.00 ? ? ? ? ? 76 ALA A CA 15 ATOM 33348 C C . ALA A 1 76 ? -5.510 -12.404 -3.361 1.00 0.00 ? ? ? ? ? 76 ALA A C 15 ATOM 33349 O O . ALA A 1 76 ? -4.424 -12.076 -3.835 1.00 0.00 ? ? ? ? ? 76 ALA A O 15 ATOM 33350 C CB . ALA A 1 76 ? -6.265 -14.470 -2.086 1.00 0.00 ? ? ? ? ? 76 ALA A CB 15 ATOM 33351 H H . ALA A 1 76 ? -4.050 -14.402 -3.963 1.00 0.00 ? ? ? ? ? 76 ALA A H 15 ATOM 33352 H HA . ALA A 1 76 ? -6.914 -13.880 -4.044 1.00 0.00 ? ? ? ? ? 76 ALA A HA 15 ATOM 33353 H HB1 . ALA A 1 76 ? -7.275 -14.215 -1.764 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 15 ATOM 33354 H HB2 . ALA A 1 76 ? -6.167 -15.554 -2.150 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 15 ATOM 33355 H HB3 . ALA A 1 76 ? -5.545 -14.083 -1.365 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 15 ATOM 33356 N N . SER A 1 77 ? -6.340 -11.576 -2.743 1.00 0.00 ? ? ? ? ? 77 SER A N 15 ATOM 33357 C CA . SER A 1 77 ? -6.010 -10.171 -2.576 1.00 0.00 ? ? ? ? ? 77 SER A CA 15 ATOM 33358 C C . SER A 1 77 ? -6.418 -9.700 -1.179 1.00 0.00 ? ? ? ? ? 77 SER A C 15 ATOM 33359 O O . SER A 1 77 ? -7.533 -9.963 -0.732 1.00 0.00 ? ? ? ? ? 77 SER A O 15 ATOM 33360 C CB . SER A 1 77 ? -6.692 -9.315 -3.646 1.00 0.00 ? ? ? ? ? 77 SER A CB 15 ATOM 33361 O OG . SER A 1 77 ? -7.957 -9.848 -4.029 1.00 0.00 ? ? ? ? ? 77 SER A OG 15 ATOM 33362 H H . SER A 1 77 ? -7.222 -11.852 -2.360 1.00 0.00 ? ? ? ? ? 77 SER A H 15 ATOM 33363 H HA . SER A 1 77 ? -4.929 -10.112 -2.700 1.00 0.00 ? ? ? ? ? 77 SER A HA 15 ATOM 33364 H HB2 . SER A 1 77 ? -6.825 -8.301 -3.267 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 15 ATOM 33365 H HB3 . SER A 1 77 ? -6.047 -9.246 -4.521 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 15 ATOM 33366 H HG . SER A 1 77 ? -7.832 -10.727 -4.490 1.00 0.00 ? ? ? ? ? 77 SER A HG 15 ATOM 33367 N N . ILE A 1 78 ? -5.492 -9.010 -0.529 1.00 0.00 ? ? ? ? ? 78 ILE A N 15 ATOM 33368 C CA . ILE A 1 78 ? -5.741 -8.499 0.808 1.00 0.00 ? ? ? ? ? 78 ILE A CA 15 ATOM 33369 C C . ILE A 1 78 ? -5.985 -6.990 0.736 1.00 0.00 ? ? ? ? ? 78 ILE A C 15 ATOM 33370 O O . ILE A 1 78 ? -5.806 -6.379 -0.316 1.00 0.00 ? ? ? ? ? 78 ILE A O 15 ATOM 33371 C CB . ILE A 1 78 ? -4.604 -8.893 1.753 1.00 0.00 ? ? ? ? ? 78 ILE A CB 15 ATOM 33372 C CG1 . ILE A 1 78 ? -5.106 -9.021 3.193 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 15 ATOM 33373 C CG2 . ILE A 1 78 ? -3.432 -7.915 1.639 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 15 ATOM 33374 C CD1 . ILE A 1 78 ? -4.531 -10.269 3.865 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 15 ATOM 33375 H H . ILE A 1 78 ? -4.587 -8.800 -0.900 1.00 0.00 ? ? ? ? ? 78 ILE A H 15 ATOM 33376 H HA . ILE A 1 78 ? -6.647 -8.979 1.178 1.00 0.00 ? ? ? ? ? 78 ILE A HA 15 ATOM 33377 H HB . ILE A 1 78 ? -4.235 -9.874 1.452 1.00 0.00 ? ? ? ? ? 78 ILE A HB 15 ATOM 33378 H HG12 . ILE A 1 78 ? -4.823 -8.134 3.760 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 15 ATOM 33379 H HG13 . ILE A 1 78 ? -6.195 -9.069 3.199 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 15 ATOM 33380 H HG21 . ILE A 1 78 ? -3.477 -7.406 0.676 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 15 ATOM 33381 H HG22 . ILE A 1 78 ? -3.493 -7.180 2.442 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 15 ATOM 33382 H HG23 . ILE A 1 78 ? -2.493 -8.463 1.718 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 15 ATOM 33383 H HD11 . ILE A 1 78 ? -3.734 -10.681 3.246 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 15 ATOM 33384 H HD12 . ILE A 1 78 ? -4.129 -10.002 4.843 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 15 ATOM 33385 H HD13 . ILE A 1 78 ? -5.319 -11.012 3.986 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 15 ATOM 33386 N N . ASP A 1 79 ? -6.391 -6.434 1.868 1.00 0.00 ? ? ? ? ? 79 ASP A N 15 ATOM 33387 C CA . ASP A 1 79 ? -6.662 -5.009 1.946 1.00 0.00 ? ? ? ? ? 79 ASP A CA 15 ATOM 33388 C C . ASP A 1 79 ? -5.962 -4.428 3.176 1.00 0.00 ? ? ? ? ? 79 ASP A C 15 ATOM 33389 O O . ASP A 1 79 ? -6.206 -4.867 4.299 1.00 0.00 ? ? ? ? ? 79 ASP A O 15 ATOM 33390 C CB . ASP A 1 79 ? -8.161 -4.740 2.084 1.00 0.00 ? ? ? ? ? 79 ASP A CB 15 ATOM 33391 C CG . ASP A 1 79 ? -8.945 -4.759 0.771 1.00 0.00 ? ? ? ? ? 79 ASP A CG 15 ATOM 33392 O OD1 . ASP A 1 79 ? -8.281 -4.722 -0.287 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 15 ATOM 33393 O OD2 . ASP A 1 79 ? -10.192 -4.809 0.854 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 15 ATOM 33394 H H . ASP A 1 79 ? -6.534 -6.939 2.719 1.00 0.00 ? ? ? ? ? 79 ASP A H 15 ATOM 33395 H HA . ASP A 1 79 ? -6.280 -4.593 1.014 1.00 0.00 ? ? ? ? ? 79 ASP A HA 15 ATOM 33396 H HB2 . ASP A 1 79 ? -8.589 -5.485 2.756 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 15 ATOM 33397 H HB3 . ASP A 1 79 ? -8.299 -3.768 2.558 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 15 ATOM 33398 N N . ILE A 1 80 ? -5.106 -3.448 2.924 1.00 0.00 ? ? ? ? ? 80 ILE A N 15 ATOM 33399 C CA . ILE A 1 80 ? -4.369 -2.803 3.997 1.00 0.00 ? ? ? ? ? 80 ILE A CA 15 ATOM 33400 C C . ILE A 1 80 ? -4.774 -1.329 4.073 1.00 0.00 ? ? ? ? ? 80 ILE A C 15 ATOM 33401 O O . ILE A 1 80 ? -4.357 -0.523 3.243 1.00 0.00 ? ? ? ? ? 80 ILE A O 15 ATOM 33402 C CB . ILE A 1 80 ? -2.865 -3.018 3.819 1.00 0.00 ? ? ? ? ? 80 ILE A CB 15 ATOM 33403 C CG1 . ILE A 1 80 ? -2.578 -4.382 3.187 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 15 ATOM 33404 C CG2 . ILE A 1 80 ? -2.124 -2.833 5.145 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 15 ATOM 33405 C CD1 . ILE A 1 80 ? -2.926 -5.517 4.151 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 15 ATOM 33406 H H . ILE A 1 80 ? -4.914 -3.096 2.008 1.00 0.00 ? ? ? ? ? 80 ILE A H 15 ATOM 33407 H HA . ILE A 1 80 ? -4.657 -3.289 4.929 1.00 0.00 ? ? ? ? ? 80 ILE A HA 15 ATOM 33408 H HB . ILE A 1 80 ? -2.490 -2.259 3.132 1.00 0.00 ? ? ? ? ? 80 ILE A HB 15 ATOM 33409 H HG12 . ILE A 1 80 ? -3.154 -4.490 2.269 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 15 ATOM 33410 H HG13 . ILE A 1 80 ? -1.525 -4.444 2.912 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 15 ATOM 33411 H HG21 . ILE A 1 80 ? -2.837 -2.880 5.969 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 15 ATOM 33412 H HG22 . ILE A 1 80 ? -1.383 -3.624 5.260 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 15 ATOM 33413 H HG23 . ILE A 1 80 ? -1.626 -1.864 5.151 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 15 ATOM 33414 H HD11 . ILE A 1 80 ? -2.718 -5.203 5.174 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 15 ATOM 33415 H HD12 . ILE A 1 80 ? -3.984 -5.764 4.055 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 15 ATOM 33416 H HD13 . ILE A 1 80 ? -2.325 -6.395 3.912 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 15 ATOM 33417 N N . ILE A 1 81 ? -5.583 -1.022 5.077 1.00 0.00 ? ? ? ? ? 81 ILE A N 15 ATOM 33418 C CA . ILE A 1 81 ? -6.049 0.340 5.272 1.00 0.00 ? ? ? ? ? 81 ILE A CA 15 ATOM 33419 C C . ILE A 1 81 ? -4.927 1.174 5.894 1.00 0.00 ? ? ? ? ? 81 ILE A C 15 ATOM 33420 O O . ILE A 1 81 ? -4.141 0.667 6.692 1.00 0.00 ? ? ? ? ? 81 ILE A O 15 ATOM 33421 C CB . ILE A 1 81 ? -7.346 0.352 6.084 1.00 0.00 ? ? ? ? ? 81 ILE A CB 15 ATOM 33422 C CG1 . ILE A 1 81 ? -8.533 -0.095 5.228 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 15 ATOM 33423 C CG2 . ILE A 1 81 ? -7.582 1.722 6.721 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 15 ATOM 33424 C CD1 . ILE A 1 81 ? -8.552 -1.616 5.067 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 15 ATOM 33425 H H . ILE A 1 81 ? -5.918 -1.683 5.747 1.00 0.00 ? ? ? ? ? 81 ILE A H 15 ATOM 33426 H HA . ILE A 1 81 ? -6.281 0.751 4.289 1.00 0.00 ? ? ? ? ? 81 ILE A HA 15 ATOM 33427 H HB . ILE A 1 81 ? -7.247 -0.368 6.896 1.00 0.00 ? ? ? ? ? 81 ILE A HB 15 ATOM 33428 H HG12 . ILE A 1 81 ? -9.463 0.238 5.688 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 15 ATOM 33429 H HG13 . ILE A 1 81 ? -8.476 0.378 4.247 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 15 ATOM 33430 H HG21 . ILE A 1 81 ? -6.996 1.803 7.636 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 15 ATOM 33431 H HG22 . ILE A 1 81 ? -7.278 2.504 6.025 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 15 ATOM 33432 H HG23 . ILE A 1 81 ? -8.640 1.836 6.956 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 15 ATOM 33433 H HD11 . ILE A 1 81 ? -9.571 -1.948 4.871 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 15 ATOM 33434 H HD12 . ILE A 1 81 ? -7.910 -1.901 4.233 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 15 ATOM 33435 H HD13 . ILE A 1 81 ? -8.187 -2.083 5.982 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 15 ATOM 33436 N N . VAL A 1 82 ? -4.888 2.440 5.504 1.00 0.00 ? ? ? ? ? 82 VAL A N 15 ATOM 33437 C CA . VAL A 1 82 ? -3.876 3.349 6.013 1.00 0.00 ? ? ? ? ? 82 VAL A CA 15 ATOM 33438 C C . VAL A 1 82 ? -4.512 4.715 6.282 1.00 0.00 ? ? ? ? ? 82 VAL A C 15 ATOM 33439 O O . VAL A 1 82 ? -4.700 5.508 5.361 1.00 0.00 ? ? ? ? ? 82 VAL A O 15 ATOM 33440 C CB . VAL A 1 82 ? -2.698 3.420 5.039 1.00 0.00 ? ? ? ? ? 82 VAL A CB 15 ATOM 33441 C CG1 . VAL A 1 82 ? -1.654 4.432 5.513 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 15 ATOM 33442 C CG2 . VAL A 1 82 ? -2.071 2.039 4.836 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 15 ATOM 33443 H H . VAL A 1 82 ? -5.532 2.845 4.854 1.00 0.00 ? ? ? ? ? 82 VAL A H 15 ATOM 33444 H HA . VAL A 1 82 ? -3.511 2.941 6.955 1.00 0.00 ? ? ? ? ? 82 VAL A HA 15 ATOM 33445 H HB . VAL A 1 82 ? -3.080 3.759 4.076 1.00 0.00 ? ? ? ? ? 82 VAL A HB 15 ATOM 33446 H HG11 . VAL A 1 82 ? -0.990 3.958 6.236 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 15 ATOM 33447 H HG12 . VAL A 1 82 ? -1.072 4.780 4.660 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 15 ATOM 33448 H HG13 . VAL A 1 82 ? -2.155 5.279 5.981 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 15 ATOM 33449 H HG21 . VAL A 1 82 ? -1.172 2.134 4.227 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 15 ATOM 33450 H HG22 . VAL A 1 82 ? -1.810 1.613 5.805 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 15 ATOM 33451 H HG23 . VAL A 1 82 ? -2.784 1.386 4.332 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 15 ATOM 33452 N N . SER A 1 83 ? -4.825 4.947 7.548 1.00 0.00 ? ? ? ? ? 83 SER A N 15 ATOM 33453 C CA . SER A 1 83 ? -5.435 6.203 7.950 1.00 0.00 ? ? ? ? ? 83 SER A CA 15 ATOM 33454 C C . SER A 1 83 ? -4.553 6.907 8.982 1.00 0.00 ? ? ? ? ? 83 SER A C 15 ATOM 33455 O O . SER A 1 83 ? -4.125 6.295 9.959 1.00 0.00 ? ? ? ? ? 83 SER A O 15 ATOM 33456 C CB . SER A 1 83 ? -6.838 5.977 8.517 1.00 0.00 ? ? ? ? ? 83 SER A CB 15 ATOM 33457 O OG . SER A 1 83 ? -7.209 6.992 9.446 1.00 0.00 ? ? ? ? ? 83 SER A OG 15 ATOM 33458 H H . SER A 1 83 ? -4.669 4.296 8.291 1.00 0.00 ? ? ? ? ? 83 SER A H 15 ATOM 33459 H HA . SER A 1 83 ? -5.504 6.795 7.038 1.00 0.00 ? ? ? ? ? 83 SER A HA 15 ATOM 33460 H HB2 . SER A 1 83 ? -7.560 5.951 7.701 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 15 ATOM 33461 H HB3 . SER A 1 83 ? -6.878 5.004 9.008 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 15 ATOM 33462 H HG . SER A 1 83 ? -6.887 7.883 9.125 1.00 0.00 ? ? ? ? ? 83 SER A HG 15 ATOM 33463 N N . PRO A 1 84 ? -4.300 8.218 8.723 1.00 0.00 ? ? ? ? ? 84 PRO A N 15 ATOM 33464 C CA . PRO A 1 84 ? -3.476 9.013 9.618 1.00 0.00 ? ? ? ? ? 84 PRO A CA 15 ATOM 33465 C C . PRO A 1 84 ? -4.243 9.376 10.892 1.00 0.00 ? ? ? ? ? 84 PRO A C 15 ATOM 33466 O O . PRO A 1 84 ? -5.456 9.187 10.965 1.00 0.00 ? ? ? ? ? 84 PRO A O 15 ATOM 33467 C CB . PRO A 1 84 ? -3.068 10.229 8.803 1.00 0.00 ? ? ? ? ? 84 PRO A CB 15 ATOM 33468 C CG . PRO A 1 84 ? -4.051 10.303 7.646 1.00 0.00 ? ? ? ? ? 84 PRO A CG 15 ATOM 33469 C CD . PRO A 1 84 ? -4.790 8.976 7.576 1.00 0.00 ? ? ? ? ? 84 PRO A CD 15 ATOM 33470 H HA . PRO A 1 84 ? -2.682 8.485 9.919 1.00 0.00 ? ? ? ? ? 84 PRO A HA 15 ATOM 33471 H HB2 . PRO A 1 84 ? -3.107 11.135 9.407 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 15 ATOM 33472 H HB3 . PRO A 1 84 ? -2.045 10.131 8.441 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 15 ATOM 33473 H HG2 . PRO A 1 84 ? -4.753 11.124 7.793 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 15 ATOM 33474 H HG3 . PRO A 1 84 ? -3.526 10.497 6.710 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 15 ATOM 33475 H HD2 . PRO A 1 84 ? -5.869 9.121 7.628 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 15 ATOM 33476 H HD3 . PRO A 1 84 ? -4.583 8.456 6.640 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 15 ATOM 33477 N N . HIS A 1 85 ? -3.503 9.892 11.863 1.00 0.00 ? ? ? ? ? 85 HIS A N 15 ATOM 33478 C CA . HIS A 1 85 ? -4.098 10.284 13.129 1.00 0.00 ? ? ? ? ? 85 HIS A CA 15 ATOM 33479 C C . HIS A 1 85 ? -5.110 11.407 12.895 1.00 0.00 ? ? ? ? ? 85 HIS A C 15 ATOM 33480 O O . HIS A 1 85 ? -4.851 12.331 12.126 1.00 0.00 ? ? ? ? ? 85 HIS A O 15 ATOM 33481 C CB . HIS A 1 85 ? -3.017 10.662 14.143 1.00 0.00 ? ? ? ? ? 85 HIS A CB 15 ATOM 33482 C CG . HIS A 1 85 ? -2.527 9.503 14.979 1.00 0.00 ? ? ? ? ? 85 HIS A CG 15 ATOM 33483 N ND1 . HIS A 1 85 ? -3.339 8.442 15.338 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 15 ATOM 33484 C CD2 . HIS A 1 85 ? -1.301 9.251 15.521 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 15 ATOM 33485 C CE1 . HIS A 1 85 ? -2.624 7.595 16.064 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 15 ATOM 33486 N NE2 . HIS A 1 85 ? -1.362 8.099 16.177 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 15 ATOM 33487 H H . HIS A 1 85 ? -2.517 10.043 11.794 1.00 0.00 ? ? ? ? ? 85 HIS A H 15 ATOM 33488 H HA . HIS A 1 85 ? -4.622 9.408 13.512 1.00 0.00 ? ? ? ? ? 85 HIS A HA 15 ATOM 33489 H HB2 . HIS A 1 85 ? -2.171 11.096 13.612 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 15 ATOM 33490 H HB3 . HIS A 1 85 ? -3.409 11.434 14.805 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 15 ATOM 33491 H HD1 . HIS A 1 85 ? -4.302 8.332 15.092 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 15 ATOM 33492 H HD2 . HIS A 1 85 ? -0.422 9.888 15.431 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 15 ATOM 33493 H HE1 . HIS A 1 85 ? -2.982 6.660 16.496 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 15 ATOM 33494 N N . GLY A 1 86 ? -6.243 11.290 13.572 1.00 0.00 ? ? ? ? ? 86 GLY A N 15 ATOM 33495 C CA . GLY A 1 86 ? -7.295 12.284 13.447 1.00 0.00 ? ? ? ? ? 86 GLY A CA 15 ATOM 33496 C C . GLY A 1 86 ? -6.834 13.641 13.983 1.00 0.00 ? ? ? ? ? 86 GLY A C 15 ATOM 33497 O O . GLY A 1 86 ? -7.076 13.970 15.143 1.00 0.00 ? ? ? ? ? 86 GLY A O 15 ATOM 33498 H H . GLY A 1 86 ? -6.446 10.535 14.196 1.00 0.00 ? ? ? ? ? 86 GLY A H 15 ATOM 33499 H HA2 . GLY A 1 86 ? -7.586 12.382 12.401 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 15 ATOM 33500 H HA3 . GLY A 1 86 ? -8.179 11.955 13.995 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 15 ATOM 33501 N N . GLY A 1 87 ? -6.177 14.393 13.112 1.00 0.00 ? ? ? ? ? 87 GLY A N 15 ATOM 33502 C CA . GLY A 1 87 ? -5.680 15.707 13.482 1.00 0.00 ? ? ? ? ? 87 GLY A CA 15 ATOM 33503 C C . GLY A 1 87 ? -4.632 16.199 12.481 1.00 0.00 ? ? ? ? ? 87 GLY A C 15 ATOM 33504 O O . GLY A 1 87 ? -4.892 17.120 11.709 1.00 0.00 ? ? ? ? ? 87 GLY A O 15 ATOM 33505 H H . GLY A 1 87 ? -5.985 14.118 12.170 1.00 0.00 ? ? ? ? ? 87 GLY A H 15 ATOM 33506 H HA2 . GLY A 1 87 ? -6.508 16.414 13.525 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 15 ATOM 33507 H HA3 . GLY A 1 87 ? -5.244 15.666 14.480 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 15 ATOM 33508 N N . LEU A 1 88 ? -3.471 15.563 12.528 1.00 0.00 ? ? ? ? ? 88 LEU A N 15 ATOM 33509 C CA . LEU A 1 88 ? -2.383 15.924 11.635 1.00 0.00 ? ? ? ? ? 88 LEU A CA 15 ATOM 33510 C C . LEU A 1 88 ? -2.881 15.881 10.189 1.00 0.00 ? ? ? ? ? 88 LEU A C 15 ATOM 33511 O O . LEU A 1 88 ? -4.054 15.608 9.940 1.00 0.00 ? ? ? ? ? 88 LEU A O 15 ATOM 33512 C CB . LEU A 1 88 ? -1.162 15.039 11.892 1.00 0.00 ? ? ? ? ? 88 LEU A CB 15 ATOM 33513 C CG . LEU A 1 88 ? -1.406 13.529 11.844 1.00 0.00 ? ? ? ? ? 88 LEU A CG 15 ATOM 33514 C CD1 . LEU A 1 88 ? -1.760 13.076 10.427 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 15 ATOM 33515 C CD2 . LEU A 1 88 ? -0.209 12.762 12.410 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 15 ATOM 33516 H H . LEU A 1 88 ? -3.268 14.814 13.160 1.00 0.00 ? ? ? ? ? 88 LEU A H 15 ATOM 33517 H HA . LEU A 1 88 ? -2.094 16.948 11.870 1.00 0.00 ? ? ? ? ? 88 LEU A HA 15 ATOM 33518 H HB2 . LEU A 1 88 ? -0.397 15.287 11.157 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 15 ATOM 33519 H HB3 . LEU A 1 88 ? -0.756 15.290 12.872 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 15 ATOM 33520 H HG . LEU A 1 88 ? -2.263 13.301 12.478 1.00 0.00 ? ? ? ? ? 88 LEU A HG 15 ATOM 33521 H HD11 . LEU A 1 88 ? -1.497 12.025 10.305 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 15 ATOM 33522 H HD12 . LEU A 1 88 ? -2.829 13.205 10.260 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 15 ATOM 33523 H HD13 . LEU A 1 88 ? -1.204 13.674 9.704 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 15 ATOM 33524 H HD21 . LEU A 1 88 ? 0.665 13.413 12.426 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 15 ATOM 33525 H HD22 . LEU A 1 88 ? -0.436 12.432 13.424 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 15 ATOM 33526 H HD23 . LEU A 1 88 ? -0.005 11.895 11.782 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 15 ATOM 33527 N N . THR A 1 89 ? -1.963 16.154 9.273 1.00 0.00 ? ? ? ? ? 89 THR A N 15 ATOM 33528 C CA . THR A 1 89 ? -2.294 16.150 7.858 1.00 0.00 ? ? ? ? ? 89 THR A CA 15 ATOM 33529 C C . THR A 1 89 ? -1.396 15.167 7.103 1.00 0.00 ? ? ? ? ? 89 THR A C 15 ATOM 33530 O O . THR A 1 89 ? -0.433 14.645 7.663 1.00 0.00 ? ? ? ? ? 89 THR A O 15 ATOM 33531 C CB . THR A 1 89 ? -2.189 17.587 7.343 1.00 0.00 ? ? ? ? ? 89 THR A CB 15 ATOM 33532 O OG1 . THR A 1 89 ? -2.048 17.441 5.933 1.00 0.00 ? ? ? ? ? 89 THR A OG1 15 ATOM 33533 C CG2 . THR A 1 89 ? -0.893 18.272 7.779 1.00 0.00 ? ? ? ? ? 89 THR A CG2 15 ATOM 33534 H H . THR A 1 89 ? -1.011 16.375 9.483 1.00 0.00 ? ? ? ? ? 89 THR A H 15 ATOM 33535 H HA . THR A 1 89 ? -3.319 15.796 7.746 1.00 0.00 ? ? ? ? ? 89 THR A HA 15 ATOM 33536 H HB . THR A 1 89 ? -3.059 18.172 7.643 1.00 0.00 ? ? ? ? ? 89 THR A HB 15 ATOM 33537 H HG1 . THR A 1 89 ? -2.333 18.282 5.472 1.00 0.00 ? ? ? ? ? 89 THR A HG1 15 ATOM 33538 H HG21 . THR A 1 89 ? -0.963 18.547 8.832 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 15 ATOM 33539 H HG22 . THR A 1 89 ? -0.055 17.589 7.637 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 15 ATOM 33540 H HG23 . THR A 1 89 ? -0.736 19.168 7.179 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 15 ATOM 33541 N N . VAL A 1 90 ? -1.742 14.946 5.844 1.00 0.00 ? ? ? ? ? 90 VAL A N 15 ATOM 33542 C CA . VAL A 1 90 ? -0.979 14.036 5.007 1.00 0.00 ? ? ? ? ? 90 VAL A CA 15 ATOM 33543 C C . VAL A 1 90 ? -0.008 14.840 4.140 1.00 0.00 ? ? ? ? ? 90 VAL A C 15 ATOM 33544 O O . VAL A 1 90 ? -0.418 15.491 3.181 1.00 0.00 ? ? ? ? ? 90 VAL A O 15 ATOM 33545 C CB . VAL A 1 90 ? -1.928 13.160 4.186 1.00 0.00 ? ? ? ? ? 90 VAL A CB 15 ATOM 33546 C CG1 . VAL A 1 90 ? -1.178 12.443 3.062 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 15 ATOM 33547 C CG2 . VAL A 1 90 ? -2.663 12.160 5.080 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 15 ATOM 33548 H H . VAL A 1 90 ? -2.526 15.375 5.396 1.00 0.00 ? ? ? ? ? 90 VAL A H 15 ATOM 33549 H HA . VAL A 1 90 ? -0.405 13.385 5.666 1.00 0.00 ? ? ? ? ? 90 VAL A HA 15 ATOM 33550 H HB . VAL A 1 90 ? -2.674 13.811 3.729 1.00 0.00 ? ? ? ? ? 90 VAL A HB 15 ATOM 33551 H HG11 . VAL A 1 90 ? -0.104 12.547 3.218 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 15 ATOM 33552 H HG12 . VAL A 1 90 ? -1.445 11.386 3.063 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 15 ATOM 33553 H HG13 . VAL A 1 90 ? -1.450 12.885 2.103 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 15 ATOM 33554 H HG21 . VAL A 1 90 ? -3.731 12.194 4.862 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 15 ATOM 33555 H HG22 . VAL A 1 90 ? -2.285 11.156 4.889 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 15 ATOM 33556 H HG23 . VAL A 1 90 ? -2.497 12.418 6.126 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 15 ATOM 33557 N N . SER A 1 91 ? 1.263 14.768 4.510 1.00 0.00 ? ? ? ? ? 91 SER A N 15 ATOM 33558 C CA . SER A 1 91 ? 2.296 15.481 3.779 1.00 0.00 ? ? ? ? ? 91 SER A CA 15 ATOM 33559 C C . SER A 1 91 ? 3.131 14.495 2.959 1.00 0.00 ? ? ? ? ? 91 SER A C 15 ATOM 33560 O O . SER A 1 91 ? 3.021 13.283 3.138 1.00 0.00 ? ? ? ? ? 91 SER A O 15 ATOM 33561 C CB . SER A 1 91 ? 3.195 16.275 4.728 1.00 0.00 ? ? ? ? ? 91 SER A CB 15 ATOM 33562 O OG . SER A 1 91 ? 2.439 17.070 5.639 1.00 0.00 ? ? ? ? ? 91 SER A OG 15 ATOM 33563 H H . SER A 1 91 ? 1.589 14.236 5.291 1.00 0.00 ? ? ? ? ? 91 SER A H 15 ATOM 33564 H HA . SER A 1 91 ? 1.763 16.169 3.123 1.00 0.00 ? ? ? ? ? 91 SER A HA 15 ATOM 33565 H HB2 . SER A 1 91 ? 3.829 15.588 5.288 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 15 ATOM 33566 H HB3 . SER A 1 91 ? 3.856 16.919 4.149 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 15 ATOM 33567 H HG . SER A 1 91 ? 2.920 17.140 6.512 1.00 0.00 ? ? ? ? ? 91 SER A HG 15 ATOM 33568 N N . ALA A 1 92 ? 3.948 15.052 2.076 1.00 0.00 ? ? ? ? ? 92 ALA A N 15 ATOM 33569 C CA . ALA A 1 92 ? 4.801 14.237 1.228 1.00 0.00 ? ? ? ? ? 92 ALA A CA 15 ATOM 33570 C C . ALA A 1 92 ? 6.160 14.053 1.906 1.00 0.00 ? ? ? ? ? 92 ALA A C 15 ATOM 33571 O O . ALA A 1 92 ? 7.192 14.016 1.237 1.00 0.00 ? ? ? ? ? 92 ALA A O 15 ATOM 33572 C CB . ALA A 1 92 ? 4.921 14.889 -0.152 1.00 0.00 ? ? ? ? ? 92 ALA A CB 15 ATOM 33573 H H . ALA A 1 92 ? 4.031 16.039 1.936 1.00 0.00 ? ? ? ? ? 92 ALA A H 15 ATOM 33574 H HA . ALA A 1 92 ? 4.325 13.263 1.116 1.00 0.00 ? ? ? ? ? 92 ALA A HA 15 ATOM 33575 H HB1 . ALA A 1 92 ? 4.253 15.748 -0.207 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 15 ATOM 33576 H HB2 . ALA A 1 92 ? 5.949 15.216 -0.311 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 15 ATOM 33577 H HB3 . ALA A 1 92 ? 4.647 14.165 -0.920 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 15 ATOM 33578 N N . GLN A 1 93 ? 6.117 13.943 3.225 1.00 0.00 ? ? ? ? ? 93 GLN A N 15 ATOM 33579 C CA . GLN A 1 93 ? 7.333 13.764 4.001 1.00 0.00 ? ? ? ? ? 93 GLN A CA 15 ATOM 33580 C C . GLN A 1 93 ? 7.401 12.341 4.559 1.00 0.00 ? ? ? ? ? 93 GLN A C 15 ATOM 33581 O O . GLN A 1 93 ? 8.485 11.830 4.836 1.00 0.00 ? ? ? ? ? 93 GLN A O 15 ATOM 33582 C CB . GLN A 1 93 ? 7.424 14.798 5.125 1.00 0.00 ? ? ? ? ? 93 GLN A CB 15 ATOM 33583 C CG . GLN A 1 93 ? 7.756 16.184 4.569 1.00 0.00 ? ? ? ? ? 93 GLN A CG 15 ATOM 33584 C CD . GLN A 1 93 ? 7.498 17.271 5.614 1.00 0.00 ? ? ? ? ? 93 GLN A CD 15 ATOM 33585 O OE1 . GLN A 1 93 ? 7.941 17.195 6.749 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 15 ATOM 33586 N NE2 . GLN A 1 93 ? 6.759 18.284 5.171 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 15 ATOM 33587 H H . GLN A 1 93 ? 5.274 13.975 3.762 1.00 0.00 ? ? ? ? ? 93 GLN A H 15 ATOM 33588 H HA . GLN A 1 93 ? 8.151 13.926 3.300 1.00 0.00 ? ? ? ? ? 93 GLN A HA 15 ATOM 33589 H HB2 . GLN A 1 93 ? 6.478 14.837 5.666 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 15 ATOM 33590 H HB3 . GLN A 1 93 ? 8.188 14.496 5.841 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 15 ATOM 33591 H HG2 . GLN A 1 93 ? 8.801 16.214 4.258 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 15 ATOM 33592 H HG3 . GLN A 1 93 ? 7.154 16.378 3.681 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 15 ATOM 33593 H HE21 . GLN A 1 93 ? 6.427 18.285 4.228 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 15 ATOM 33594 H HE22 . GLN A 1 93 ? 6.535 19.044 5.780 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 15 ATOM 33595 N N . ASP A 1 94 ? 6.229 11.740 4.707 1.00 0.00 ? ? ? ? ? 94 ASP A N 15 ATOM 33596 C CA . ASP A 1 94 ? 6.143 10.386 5.227 1.00 0.00 ? ? ? ? ? 94 ASP A CA 15 ATOM 33597 C C . ASP A 1 94 ? 6.340 9.391 4.081 1.00 0.00 ? ? ? ? ? 94 ASP A C 15 ATOM 33598 O O . ASP A 1 94 ? 6.218 9.753 2.912 1.00 0.00 ? ? ? ? ? 94 ASP A O 15 ATOM 33599 C CB . ASP A 1 94 ? 4.771 10.122 5.850 1.00 0.00 ? ? ? ? ? 94 ASP A CB 15 ATOM 33600 C CG . ASP A 1 94 ? 3.641 9.879 4.848 1.00 0.00 ? ? ? ? ? 94 ASP A CG 15 ATOM 33601 O OD1 . ASP A 1 94 ? 3.449 10.762 3.984 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 15 ATOM 33602 O OD2 . ASP A 1 94 ? 2.994 8.816 4.968 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 15 ATOM 33603 H H . ASP A 1 94 ? 5.352 12.163 4.479 1.00 0.00 ? ? ? ? ? 94 ASP A H 15 ATOM 33604 H HA . ASP A 1 94 ? 6.928 10.317 5.979 1.00 0.00 ? ? ? ? ? 94 ASP A HA 15 ATOM 33605 H HB2 . ASP A 1 94 ? 4.847 9.255 6.506 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 15 ATOM 33606 H HB3 . ASP A 1 94 ? 4.503 10.973 6.477 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 15 ATOM 33607 N N . ARG A 1 95 ? 6.643 8.157 4.457 1.00 0.00 ? ? ? ? ? 95 ARG A N 15 ATOM 33608 C CA . ARG A 1 95 ? 6.859 7.108 3.476 1.00 0.00 ? ? ? ? ? 95 ARG A CA 15 ATOM 33609 C C . ARG A 1 95 ? 6.418 5.755 4.040 1.00 0.00 ? ? ? ? ? 95 ARG A C 15 ATOM 33610 O O . ARG A 1 95 ? 6.443 5.546 5.252 1.00 0.00 ? ? ? ? ? 95 ARG A O 15 ATOM 33611 C CB . ARG A 1 95 ? 8.332 7.028 3.071 1.00 0.00 ? ? ? ? ? 95 ARG A CB 15 ATOM 33612 C CG . ARG A 1 95 ? 8.628 7.959 1.894 1.00 0.00 ? ? ? ? ? 95 ARG A CG 15 ATOM 33613 C CD . ARG A 1 95 ? 8.920 7.160 0.622 1.00 0.00 ? ? ? ? ? 95 ARG A CD 15 ATOM 33614 N NE . ARG A 1 95 ? 10.240 7.545 0.074 1.00 0.00 ? ? ? ? ? 95 ARG A NE 15 ATOM 33615 C CZ . ARG A 1 95 ? 10.662 7.230 -1.158 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 15 ATOM 33616 N NH1 . ARG A 1 95 ? 9.871 6.524 -1.978 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 15 ATOM 33617 N NH2 . ARG A 1 95 ? 11.875 7.622 -1.571 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 15 ATOM 33618 H H . ARG A 1 95 ? 6.741 7.872 5.411 1.00 0.00 ? ? ? ? ? 95 ARG A H 15 ATOM 33619 H HA . ARG A 1 95 ? 6.247 7.395 2.621 1.00 0.00 ? ? ? ? ? 95 ARG A HA 15 ATOM 33620 H HB2 . ARG A 1 95 ? 8.962 7.296 3.919 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 15 ATOM 33621 H HB3 . ARG A 1 95 ? 8.583 6.002 2.799 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 15 ATOM 33622 H HG2 . ARG A 1 95 ? 7.778 8.620 1.725 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 15 ATOM 33623 H HG3 . ARG A 1 95 ? 9.482 8.593 2.133 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 15 ATOM 33624 H HD2 . ARG A 1 95 ? 8.905 6.093 0.842 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 15 ATOM 33625 H HD3 . ARG A 1 95 ? 8.142 7.344 -0.119 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 15 ATOM 33626 H HE . ARG A 1 95 ? 10.854 8.073 0.659 1.00 0.00 ? ? ? ? ? 95 ARG A HE 15 ATOM 33627 H HH11 . ARG A 1 95 ? 8.966 6.232 -1.670 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 15 ATOM 33628 H HH12 . ARG A 1 95 ? 10.187 6.289 -2.897 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 15 ATOM 33629 H HH21 . ARG A 1 95 ? 12.466 8.149 -0.960 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 15 ATOM 33630 H HH22 . ARG A 1 95 ? 12.191 7.387 -2.490 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 15 ATOM 33631 N N . PHE A 1 96 ? 6.025 4.872 3.134 1.00 0.00 ? ? ? ? ? 96 PHE A N 15 ATOM 33632 C CA . PHE A 1 96 ? 5.579 3.546 3.525 1.00 0.00 ? ? ? ? ? 96 PHE A CA 15 ATOM 33633 C C . PHE A 1 96 ? 6.488 2.466 2.935 1.00 0.00 ? ? ? ? ? 96 PHE A C 15 ATOM 33634 O O . PHE A 1 96 ? 7.098 2.668 1.886 1.00 0.00 ? ? ? ? ? 96 PHE A O 15 ATOM 33635 C CB . PHE A 1 96 ? 4.166 3.367 2.969 1.00 0.00 ? ? ? ? ? 96 PHE A CB 15 ATOM 33636 C CG . PHE A 1 96 ? 3.081 4.074 3.785 1.00 0.00 ? ? ? ? ? 96 PHE A CG 15 ATOM 33637 C CD1 . PHE A 1 96 ? 2.612 5.286 3.386 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 15 ATOM 33638 C CD2 . PHE A 1 96 ? 2.587 3.490 4.909 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 15 ATOM 33639 C CE1 . PHE A 1 96 ? 1.606 5.942 4.143 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 15 ATOM 33640 C CE2 . PHE A 1 96 ? 1.581 4.146 5.666 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 15 ATOM 33641 C CZ . PHE A 1 96 ? 1.112 5.358 5.268 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 15 ATOM 33642 H H . PHE A 1 96 ? 6.008 5.051 2.150 1.00 0.00 ? ? ? ? ? 96 PHE A H 15 ATOM 33643 H HA . PHE A 1 96 ? 5.622 3.499 4.613 1.00 0.00 ? ? ? ? ? 96 PHE A HA 15 ATOM 33644 H HB2 . PHE A 1 96 ? 4.138 3.742 1.946 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 15 ATOM 33645 H HB3 . PHE A 1 96 ? 3.936 2.302 2.924 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 15 ATOM 33646 H HD1 . PHE A 1 96 ? 3.008 5.755 2.485 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 15 ATOM 33647 H HD2 . PHE A 1 96 ? 2.963 2.518 5.229 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 15 ATOM 33648 H HE1 . PHE A 1 96 ? 1.230 6.914 3.824 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 15 ATOM 33649 H HE2 . PHE A 1 96 ? 1.185 3.678 6.568 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 15 ATOM 33650 H HZ . PHE A 1 96 ? 0.339 5.862 5.849 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 15 ATOM 33651 N N . LEU A 1 97 ? 6.549 1.342 3.634 1.00 0.00 ? ? ? ? ? 97 LEU A N 15 ATOM 33652 C CA . LEU A 1 97 ? 7.373 0.230 3.192 1.00 0.00 ? ? ? ? ? 97 LEU A CA 15 ATOM 33653 C C . LEU A 1 97 ? 6.598 -1.077 3.374 1.00 0.00 ? ? ? ? ? 97 LEU A C 15 ATOM 33654 O O . LEU A 1 97 ? 6.467 -1.576 4.490 1.00 0.00 ? ? ? ? ? 97 LEU A O 15 ATOM 33655 C CB . LEU A 1 97 ? 8.725 0.247 3.908 1.00 0.00 ? ? ? ? ? 97 LEU A CB 15 ATOM 33656 C CG . LEU A 1 97 ? 9.797 -0.686 3.340 1.00 0.00 ? ? ? ? ? 97 LEU A CG 15 ATOM 33657 C CD1 . LEU A 1 97 ? 10.001 -1.902 4.245 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 15 ATOM 33658 C CD2 . LEU A 1 97 ? 9.465 -1.090 1.902 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 15 ATOM 33659 H H . LEU A 1 97 ? 6.050 1.186 4.487 1.00 0.00 ? ? ? ? ? 97 LEU A H 15 ATOM 33660 H HA . LEU A 1 97 ? 7.569 0.370 2.130 1.00 0.00 ? ? ? ? ? 97 LEU A HA 15 ATOM 33661 H HB2 . LEU A 1 97 ? 9.111 1.266 3.889 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 15 ATOM 33662 H HB3 . LEU A 1 97 ? 8.563 -0.013 4.954 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 15 ATOM 33663 H HG . LEU A 1 97 ? 10.742 -0.143 3.311 1.00 0.00 ? ? ? ? ? 97 LEU A HG 15 ATOM 33664 H HD11 . LEU A 1 97 ? 10.146 -1.570 5.273 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 15 ATOM 33665 H HD12 . LEU A 1 97 ? 9.123 -2.546 4.192 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 15 ATOM 33666 H HD13 . LEU A 1 97 ? 10.879 -2.457 3.915 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 15 ATOM 33667 H HD21 . LEU A 1 97 ? 8.514 -1.622 1.884 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 15 ATOM 33668 H HD22 . LEU A 1 97 ? 9.394 -0.198 1.281 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 15 ATOM 33669 H HD23 . LEU A 1 97 ? 10.251 -1.740 1.517 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 15 ATOM 33670 N N . ILE A 1 98 ? 6.104 -1.594 2.259 1.00 0.00 ? ? ? ? ? 98 ILE A N 15 ATOM 33671 C CA . ILE A 1 98 ? 5.345 -2.833 2.280 1.00 0.00 ? ? ? ? ? 98 ILE A CA 15 ATOM 33672 C C . ILE A 1 98 ? 6.292 -4.011 2.043 1.00 0.00 ? ? ? ? ? 98 ILE A C 15 ATOM 33673 O O . ILE A 1 98 ? 7.109 -3.980 1.124 1.00 0.00 ? ? ? ? ? 98 ILE A O 15 ATOM 33674 C CB . ILE A 1 98 ? 4.184 -2.768 1.286 1.00 0.00 ? ? ? ? ? 98 ILE A CB 15 ATOM 33675 C CG1 . ILE A 1 98 ? 3.088 -1.823 1.783 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 15 ATOM 33676 C CG2 . ILE A 1 98 ? 3.641 -4.166 0.984 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 15 ATOM 33677 C CD1 . ILE A 1 98 ? 2.687 -0.827 0.692 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 15 ATOM 33678 H H . ILE A 1 98 ? 6.214 -1.182 1.354 1.00 0.00 ? ? ? ? ? 98 ILE A H 15 ATOM 33679 H HA . ILE A 1 98 ? 4.911 -2.933 3.275 1.00 0.00 ? ? ? ? ? 98 ILE A HA 15 ATOM 33680 H HB . ILE A 1 98 ? 4.560 -2.360 0.348 1.00 0.00 ? ? ? ? ? 98 ILE A HB 15 ATOM 33681 H HG12 . ILE A 1 98 ? 2.217 -2.401 2.091 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 15 ATOM 33682 H HG13 . ILE A 1 98 ? 3.440 -1.283 2.661 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 15 ATOM 33683 H HG21 . ILE A 1 98 ? 2.645 -4.083 0.550 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 15 ATOM 33684 H HG22 . ILE A 1 98 ? 4.304 -4.669 0.280 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 15 ATOM 33685 H HG23 . ILE A 1 98 ? 3.588 -4.742 1.908 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 15 ATOM 33686 H HD11 . ILE A 1 98 ? 3.578 -0.334 0.305 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 15 ATOM 33687 H HD12 . ILE A 1 98 ? 2.184 -1.358 -0.117 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 15 ATOM 33688 H HD13 . ILE A 1 98 ? 2.012 -0.081 1.112 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 15 ATOM 33689 N N . MET A 1 99 ? 6.152 -5.021 2.889 1.00 0.00 ? ? ? ? ? 99 MET A N 15 ATOM 33690 C CA . MET A 1 99 ? 6.985 -6.207 2.783 1.00 0.00 ? ? ? ? ? 99 MET A CA 15 ATOM 33691 C C . MET A 1 99 ? 6.161 -7.418 2.343 1.00 0.00 ? ? ? ? ? 99 MET A C 15 ATOM 33692 O O . MET A 1 99 ? 4.952 -7.464 2.561 1.00 0.00 ? ? ? ? ? 99 MET A O 15 ATOM 33693 C CB . MET A 1 99 ? 7.636 -6.496 4.137 1.00 0.00 ? ? ? ? ? 99 MET A CB 15 ATOM 33694 C CG . MET A 1 99 ? 8.717 -5.462 4.458 1.00 0.00 ? ? ? ? ? 99 MET A CG 15 ATOM 33695 S SD . MET A 1 99 ? 9.773 -6.067 5.764 1.00 0.00 ? ? ? ? ? 99 MET A SD 15 ATOM 33696 C CE . MET A 1 99 ? 8.545 -6.752 6.863 1.00 0.00 ? ? ? ? ? 99 MET A CE 15 ATOM 33697 H H . MET A 1 99 ? 5.485 -5.038 3.634 1.00 0.00 ? ? ? ? ? 99 MET A H 15 ATOM 33698 H HA . MET A 1 99 ? 7.733 -5.972 2.025 1.00 0.00 ? ? ? ? ? 99 MET A HA 15 ATOM 33699 H HB2 . MET A 1 99 ? 6.877 -6.488 4.919 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 15 ATOM 33700 H HB3 . MET A 1 99 ? 8.074 -7.494 4.128 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 15 ATOM 33701 H HG2 . MET A 1 99 ? 9.310 -5.255 3.567 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 15 ATOM 33702 H HG3 . MET A 1 99 ? 8.255 -4.522 4.759 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 15 ATOM 33703 H HE1 . MET A 1 99 ? 9.039 -7.309 7.659 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 15 ATOM 33704 H HE2 . MET A 1 99 ? 7.954 -5.945 7.296 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 15 ATOM 33705 H HE3 . MET A 1 99 ? 7.890 -7.421 6.304 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 15 ATOM 33706 N N . ALA A 1 100 ? 6.849 -8.371 1.732 1.00 0.00 ? ? ? ? ? 100 ALA A N 15 ATOM 33707 C CA . ALA A 1 100 ? 6.197 -9.580 1.259 1.00 0.00 ? ? ? ? ? 100 ALA A CA 15 ATOM 33708 C C . ALA A 1 100 ? 7.240 -10.687 1.095 1.00 0.00 ? ? ? ? ? 100 ALA A C 15 ATOM 33709 O O . ALA A 1 100 ? 8.157 -10.566 0.285 1.00 0.00 ? ? ? ? ? 100 ALA A O 15 ATOM 33710 C CB . ALA A 1 100 ? 5.452 -9.283 -0.044 1.00 0.00 ? ? ? ? ? 100 ALA A CB 15 ATOM 33711 H H . ALA A 1 100 ? 7.833 -8.327 1.558 1.00 0.00 ? ? ? ? ? 100 ALA A H 15 ATOM 33712 H HA . ALA A 1 100 ? 5.473 -9.884 2.015 1.00 0.00 ? ? ? ? ? 100 ALA A HA 15 ATOM 33713 H HB1 . ALA A 1 100 ? 5.979 -9.747 -0.878 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 15 ATOM 33714 H HB2 . ALA A 1 100 ? 4.441 -9.685 0.015 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 15 ATOM 33715 H HB3 . ALA A 1 100 ? 5.406 -8.205 -0.198 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 15 ATOM 33716 N N . ALA A 1 101 ? 7.064 -11.742 1.877 1.00 0.00 ? ? ? ? ? 101 ALA A N 15 ATOM 33717 C CA . ALA A 1 101 ? 7.979 -12.870 1.829 1.00 0.00 ? ? ? ? ? 101 ALA A CA 15 ATOM 33718 C C . ALA A 1 101 ? 7.178 -14.165 1.682 1.00 0.00 ? ? ? ? ? 101 ALA A C 15 ATOM 33719 O O . ALA A 1 101 ? 6.130 -14.325 2.305 1.00 0.00 ? ? ? ? ? 101 ALA A O 15 ATOM 33720 C CB . ALA A 1 101 ? 8.859 -12.868 3.081 1.00 0.00 ? ? ? ? ? 101 ALA A CB 15 ATOM 33721 H H . ALA A 1 101 ? 6.316 -11.833 2.534 1.00 0.00 ? ? ? ? ? 101 ALA A H 15 ATOM 33722 H HA . ALA A 1 101 ? 8.615 -12.744 0.953 1.00 0.00 ? ? ? ? ? 101 ALA A HA 15 ATOM 33723 H HB1 . ALA A 1 101 ? 8.501 -12.109 3.776 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 15 ATOM 33724 H HB2 . ALA A 1 101 ? 8.814 -13.847 3.558 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 15 ATOM 33725 H HB3 . ALA A 1 101 ? 9.889 -12.647 2.801 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 15 ATOM 33726 N N . GLU A 1 102 ? 7.702 -15.056 0.853 1.00 0.00 ? ? ? ? ? 102 GLU A N 15 ATOM 33727 C CA . GLU A 1 102 ? 7.049 -16.332 0.615 1.00 0.00 ? ? ? ? ? 102 GLU A CA 15 ATOM 33728 C C . GLU A 1 102 ? 7.137 -17.214 1.863 1.00 0.00 ? ? ? ? ? 102 GLU A C 15 ATOM 33729 O O . GLU A 1 102 ? 8.222 -17.429 2.400 1.00 0.00 ? ? ? ? ? 102 GLU A O 15 ATOM 33730 C CB . GLU A 1 102 ? 7.652 -17.040 -0.600 1.00 0.00 ? ? ? ? ? 102 GLU A CB 15 ATOM 33731 C CG . GLU A 1 102 ? 6.573 -17.772 -1.400 1.00 0.00 ? ? ? ? ? 102 GLU A CG 15 ATOM 33732 C CD . GLU A 1 102 ? 6.140 -19.056 -0.688 1.00 0.00 ? ? ? ? ? 102 GLU A CD 15 ATOM 33733 O OE1 . GLU A 1 102 ? 5.133 -18.984 0.049 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 15 ATOM 33734 O OE2 . GLU A 1 102 ? 6.826 -20.080 -0.898 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 15 ATOM 33735 H H . GLU A 1 102 ? 8.555 -14.918 0.349 1.00 0.00 ? ? ? ? ? 102 GLU A H 15 ATOM 33736 H HA . GLU A 1 102 ? 6.007 -16.090 0.406 1.00 0.00 ? ? ? ? ? 102 GLU A HA 15 ATOM 33737 H HB2 . GLU A 1 102 ? 8.151 -16.311 -1.238 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 15 ATOM 33738 H HB3 . GLU A 1 102 ? 8.412 -17.749 -0.272 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 15 ATOM 33739 H HG2 . GLU A 1 102 ? 5.711 -17.120 -1.536 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 15 ATOM 33740 H HG3 . GLU A 1 102 ? 6.952 -18.012 -2.393 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 15 ATOM 33741 N N . MET A 1 103 ? 5.980 -17.700 2.287 1.00 0.00 ? ? ? ? ? 103 MET A N 15 ATOM 33742 C CA . MET A 1 103 ? 5.912 -18.554 3.461 1.00 0.00 ? ? ? ? ? 103 MET A CA 15 ATOM 33743 C C . MET A 1 103 ? 5.902 -20.032 3.065 1.00 0.00 ? ? ? ? ? 103 MET A C 15 ATOM 33744 O O . MET A 1 103 ? 5.798 -20.361 1.884 1.00 0.00 ? ? ? ? ? 103 MET A O 15 ATOM 33745 C CB . MET A 1 103 ? 4.647 -18.229 4.257 1.00 0.00 ? ? ? ? ? 103 MET A CB 15 ATOM 33746 C CG . MET A 1 103 ? 4.842 -16.974 5.110 1.00 0.00 ? ? ? ? ? 103 MET A CG 15 ATOM 33747 S SD . MET A 1 103 ? 3.269 -16.411 5.738 1.00 0.00 ? ? ? ? ? 103 MET A SD 15 ATOM 33748 C CE . MET A 1 103 ? 3.422 -16.906 7.446 1.00 0.00 ? ? ? ? ? 103 MET A CE 15 ATOM 33749 H H . MET A 1 103 ? 5.101 -17.521 1.845 1.00 0.00 ? ? ? ? ? 103 MET A H 15 ATOM 33750 H HA . MET A 1 103 ? 6.811 -18.331 4.037 1.00 0.00 ? ? ? ? ? 103 MET A HA 15 ATOM 33751 H HB2 . MET A 1 103 ? 3.811 -18.081 3.573 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 15 ATOM 33752 H HB3 . MET A 1 103 ? 4.389 -19.072 4.898 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 15 ATOM 33753 H HG2 . MET A 1 103 ? 5.517 -17.189 5.938 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 15 ATOM 33754 H HG3 . MET A 1 103 ? 5.308 -16.189 4.515 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 15 ATOM 33755 H HE1 . MET A 1 103 ? 4.331 -16.478 7.868 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 15 ATOM 33756 H HE2 . MET A 1 103 ? 2.558 -16.549 8.007 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 15 ATOM 33757 H HE3 . MET A 1 103 ? 3.469 -17.993 7.507 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 15 ATOM 33758 N N . GLU A 1 104 ? 6.010 -20.883 4.075 1.00 0.00 ? ? ? ? ? 104 GLU A N 15 ATOM 33759 C CA . GLU A 1 104 ? 6.014 -22.318 3.847 1.00 0.00 ? ? ? ? ? 104 GLU A CA 15 ATOM 33760 C C . GLU A 1 104 ? 4.705 -22.754 3.185 1.00 0.00 ? ? ? ? ? 104 GLU A C 15 ATOM 33761 O O . GLU A 1 104 ? 4.229 -22.103 2.256 1.00 0.00 ? ? ? ? ? 104 GLU A O 15 ATOM 33762 C CB . GLU A 1 104 ? 6.248 -23.080 5.152 1.00 0.00 ? ? ? ? ? 104 GLU A CB 15 ATOM 33763 C CG . GLU A 1 104 ? 7.367 -22.433 5.972 1.00 0.00 ? ? ? ? ? 104 GLU A CG 15 ATOM 33764 C CD . GLU A 1 104 ? 8.210 -23.494 6.682 1.00 0.00 ? ? ? ? ? 104 GLU A CD 15 ATOM 33765 O OE1 . GLU A 1 104 ? 8.417 -24.562 6.065 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 15 ATOM 33766 O OE2 . GLU A 1 104 ? 8.630 -23.214 7.825 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 15 ATOM 33767 H H . GLU A 1 104 ? 6.094 -20.607 5.032 1.00 0.00 ? ? ? ? ? 104 GLU A H 15 ATOM 33768 H HA . GLU A 1 104 ? 6.850 -22.501 3.171 1.00 0.00 ? ? ? ? ? 104 GLU A HA 15 ATOM 33769 H HB2 . GLU A 1 104 ? 5.329 -23.098 5.737 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 15 ATOM 33770 H HB3 . GLU A 1 104 ? 6.506 -24.116 4.932 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 15 ATOM 33771 H HG2 . GLU A 1 104 ? 8.003 -21.836 5.318 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 15 ATOM 33772 H HG3 . GLU A 1 104 ? 6.938 -21.753 6.707 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 15 ATOM 33773 N N . GLN A 1 105 ? 4.161 -23.851 3.689 1.00 0.00 ? ? ? ? ? 105 GLN A N 15 ATOM 33774 C CA . GLN A 1 105 ? 2.917 -24.382 3.158 1.00 0.00 ? ? ? ? ? 105 GLN A CA 15 ATOM 33775 C C . GLN A 1 105 ? 1.749 -24.016 4.077 1.00 0.00 ? ? ? ? ? 105 GLN A C 15 ATOM 33776 O O . GLN A 1 105 ? 1.027 -23.055 3.816 1.00 0.00 ? ? ? ? ? 105 GLN A O 15 ATOM 33777 C CB . GLN A 1 105 ? 3.006 -25.896 2.961 1.00 0.00 ? ? ? ? ? 105 GLN A CB 15 ATOM 33778 C CG . GLN A 1 105 ? 4.364 -26.430 3.422 1.00 0.00 ? ? ? ? ? 105 GLN A CG 15 ATOM 33779 C CD . GLN A 1 105 ? 4.542 -27.895 3.019 1.00 0.00 ? ? ? ? ? 105 GLN A CD 15 ATOM 33780 O OE1 . GLN A 1 105 ? 5.083 -28.218 1.974 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 15 ATOM 33781 N NE2 . GLN A 1 105 ? 4.058 -28.762 3.904 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 15 ATOM 33782 H H . GLN A 1 105 ? 4.555 -24.374 4.445 1.00 0.00 ? ? ? ? ? 105 GLN A H 15 ATOM 33783 H HA . GLN A 1 105 ? 2.788 -23.902 2.188 1.00 0.00 ? ? ? ? ? 105 GLN A HA 15 ATOM 33784 H HB2 . GLN A 1 105 ? 2.210 -26.387 3.521 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 15 ATOM 33785 H HB3 . GLN A 1 105 ? 2.853 -26.140 1.910 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 15 ATOM 33786 H HG2 . GLN A 1 105 ? 5.162 -25.829 2.984 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 15 ATOM 33787 H HG3 . GLN A 1 105 ? 4.449 -26.333 4.504 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 15 ATOM 33788 H HE21 . GLN A 1 105 ? 3.626 -28.431 4.743 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 15 ATOM 33789 H HE22 . GLN A 1 105 ? 4.127 -29.745 3.731 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 15 ATOM 33790 N N . SER A 1 106 ? 1.600 -24.802 5.133 1.00 0.00 ? ? ? ? ? 106 SER A N 15 ATOM 33791 C CA . SER A 1 106 ? 0.533 -24.572 6.092 1.00 0.00 ? ? ? ? ? 106 SER A CA 15 ATOM 33792 C C . SER A 1 106 ? 1.048 -23.723 7.255 1.00 0.00 ? ? ? ? ? 106 SER A C 15 ATOM 33793 O O . SER A 1 106 ? 1.763 -24.221 8.124 1.00 0.00 ? ? ? ? ? 106 SER A O 15 ATOM 33794 C CB . SER A 1 106 ? -0.034 -25.895 6.611 1.00 0.00 ? ? ? ? ? 106 SER A CB 15 ATOM 33795 O OG . SER A 1 106 ? -1.135 -26.348 5.827 1.00 0.00 ? ? ? ? ? 106 SER A OG 15 ATOM 33796 H H . SER A 1 106 ? 2.192 -25.581 5.338 1.00 0.00 ? ? ? ? ? 106 SER A H 15 ATOM 33797 H HA . SER A 1 106 ? -0.240 -24.038 5.541 1.00 0.00 ? ? ? ? ? 106 SER A HA 15 ATOM 33798 H HB2 . SER A 1 106 ? 0.750 -26.652 6.607 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 15 ATOM 33799 H HB3 . SER A 1 106 ? -0.353 -25.772 7.646 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 15 ATOM 33800 H HG . SER A 1 106 ? -1.877 -26.654 6.423 1.00 0.00 ? ? ? ? ? 106 SER A HG 15 ATOM 33801 N N . SER A 1 107 ? 0.665 -22.455 7.235 1.00 0.00 ? ? ? ? ? 107 SER A N 15 ATOM 33802 C CA . SER A 1 107 ? 1.079 -21.531 8.278 1.00 0.00 ? ? ? ? ? 107 SER A CA 15 ATOM 33803 C C . SER A 1 107 ? -0.079 -20.600 8.643 1.00 0.00 ? ? ? ? ? 107 SER A C 15 ATOM 33804 O O . SER A 1 107 ? -0.872 -20.223 7.781 1.00 0.00 ? ? ? ? ? 107 SER A O 15 ATOM 33805 C CB . SER A 1 107 ? 2.297 -20.716 7.839 1.00 0.00 ? ? ? ? ? 107 SER A CB 15 ATOM 33806 O OG . SER A 1 107 ? 3.497 -21.176 8.454 1.00 0.00 ? ? ? ? ? 107 SER A OG 15 ATOM 33807 H H . SER A 1 107 ? 0.084 -22.057 6.525 1.00 0.00 ? ? ? ? ? 107 SER A H 15 ATOM 33808 H HA . SER A 1 107 ? 1.349 -22.158 9.128 1.00 0.00 ? ? ? ? ? 107 SER A HA 15 ATOM 33809 H HB2 . SER A 1 107 ? 2.400 -20.773 6.756 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 15 ATOM 33810 H HB3 . SER A 1 107 ? 2.141 -19.667 8.090 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 15 ATOM 33811 H HG . SER A 1 107 ? 4.234 -21.216 7.779 1.00 0.00 ? ? ? ? ? 107 SER A HG 15 ATOM 33812 N N . GLY A 1 108 ? -0.140 -20.258 9.921 1.00 0.00 ? ? ? ? ? 108 GLY A N 15 ATOM 33813 C CA . GLY A 1 108 ? -1.189 -19.378 10.411 1.00 0.00 ? ? ? ? ? 108 GLY A CA 15 ATOM 33814 C C . GLY A 1 108 ? -0.777 -17.910 10.283 1.00 0.00 ? ? ? ? ? 108 GLY A C 15 ATOM 33815 O O . GLY A 1 108 ? 0.376 -17.561 10.532 1.00 0.00 ? ? ? ? ? 108 GLY A O 15 ATOM 33816 H H . GLY A 1 108 ? 0.508 -20.569 10.616 1.00 0.00 ? ? ? ? ? 108 GLY A H 15 ATOM 33817 H HA2 . GLY A 1 108 ? -2.106 -19.553 9.849 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 15 ATOM 33818 H HA3 . GLY A 1 108 ? -1.404 -19.610 11.454 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 15 ATOM 33819 N N . THR A 1 109 ? -1.742 -17.090 9.894 1.00 0.00 ? ? ? ? ? 109 THR A N 15 ATOM 33820 C CA . THR A 1 109 ? -1.494 -15.668 9.730 1.00 0.00 ? ? ? ? ? 109 THR A CA 15 ATOM 33821 C C . THR A 1 109 ? -1.850 -14.913 11.012 1.00 0.00 ? ? ? ? ? 109 THR A C 15 ATOM 33822 O O . THR A 1 109 ? -2.713 -14.036 11.001 1.00 0.00 ? ? ? ? ? 109 THR A O 15 ATOM 33823 C CB . THR A 1 109 ? -2.278 -15.190 8.506 1.00 0.00 ? ? ? ? ? 109 THR A CB 15 ATOM 33824 O OG1 . THR A 1 109 ? -3.583 -15.729 8.697 1.00 0.00 ? ? ? ? ? 109 THR A OG1 15 ATOM 33825 C CG2 . THR A 1 109 ? -1.792 -15.840 7.209 1.00 0.00 ? ? ? ? ? 109 THR A CG2 15 ATOM 33826 H H . THR A 1 109 ? -2.677 -17.382 9.693 1.00 0.00 ? ? ? ? ? 109 THR A H 15 ATOM 33827 H HA . THR A 1 109 ? -0.428 -15.522 9.559 1.00 0.00 ? ? ? ? ? 109 THR A HA 15 ATOM 33828 H HB . THR A 1 109 ? -2.255 -14.103 8.429 1.00 0.00 ? ? ? ? ? 109 THR A HB 15 ATOM 33829 H HG1 . THR A 1 109 ? -4.115 -15.643 7.855 1.00 0.00 ? ? ? ? ? 109 THR A HG1 15 ATOM 33830 H HG21 . THR A 1 109 ? -1.770 -15.094 6.415 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 15 ATOM 33831 H HG22 . THR A 1 109 ? -0.791 -16.243 7.358 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 15 ATOM 33832 H HG23 . THR A 1 109 ? -2.471 -16.647 6.931 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 15 ATOM 33833 N N . GLY A 1 110 ? -1.168 -15.282 12.087 1.00 0.00 ? ? ? ? ? 110 GLY A N 15 ATOM 33834 C CA . GLY A 1 110 ? -1.402 -14.650 13.374 1.00 0.00 ? ? ? ? ? 110 GLY A CA 15 ATOM 33835 C C . GLY A 1 110 ? -0.289 -13.654 13.706 1.00 0.00 ? ? ? ? ? 110 GLY A C 15 ATOM 33836 O O . GLY A 1 110 ? 0.586 -13.398 12.881 1.00 0.00 ? ? ? ? ? 110 GLY A O 15 ATOM 33837 H H . GLY A 1 110 ? -0.469 -15.996 12.087 1.00 0.00 ? ? ? ? ? 110 GLY A H 15 ATOM 33838 H HA2 . GLY A 1 110 ? -2.363 -14.137 13.363 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 15 ATOM 33839 H HA3 . GLY A 1 110 ? -1.457 -15.412 14.152 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 15 ATOM 33840 N N . PRO A 1 111 ? -0.362 -13.104 14.948 1.00 0.00 ? ? ? ? ? 111 PRO A N 15 ATOM 33841 C CA . PRO A 1 111 ? 0.629 -12.141 15.399 1.00 0.00 ? ? ? ? ? 111 PRO A CA 15 ATOM 33842 C C . PRO A 1 111 ? 1.949 -12.833 15.745 1.00 0.00 ? ? ? ? ? 111 PRO A C 15 ATOM 33843 O O . PRO A 1 111 ? 2.994 -12.188 15.809 1.00 0.00 ? ? ? ? ? 111 PRO A O 15 ATOM 33844 C CB . PRO A 1 111 ? -0.010 -11.450 16.593 1.00 0.00 ? ? ? ? ? 111 PRO A CB 15 ATOM 33845 C CG . PRO A 1 111 ? -1.134 -12.364 17.051 1.00 0.00 ? ? ? ? ? 111 PRO A CG 15 ATOM 33846 C CD . PRO A 1 111 ? -1.384 -13.383 15.952 1.00 0.00 ? ? ? ? ? 111 PRO A CD 15 ATOM 33847 H HA . PRO A 1 111 ? 0.842 -11.494 14.667 1.00 0.00 ? ? ? ? ? 111 PRO A HA 15 ATOM 33848 H HB2 . PRO A 1 111 ? 0.717 -11.295 17.390 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 15 ATOM 33849 H HB3 . PRO A 1 111 ? -0.393 -10.468 16.316 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 15 ATOM 33850 H HG2 . PRO A 1 111 ? -0.864 -12.865 17.981 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 15 ATOM 33851 H HG3 . PRO A 1 111 ? -2.038 -11.788 17.250 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 15 ATOM 33852 H HD2 . PRO A 1 111 ? -1.300 -14.402 16.330 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 15 ATOM 33853 H HD3 . PRO A 1 111 ? -2.386 -13.279 15.536 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 15 ATOM 33854 N N . ALA A 1 112 ? 1.858 -14.138 15.958 1.00 0.00 ? ? ? ? ? 112 ALA A N 15 ATOM 33855 C CA . ALA A 1 112 ? 3.032 -14.924 16.296 1.00 0.00 ? ? ? ? ? 112 ALA A CA 15 ATOM 33856 C C . ALA A 1 112 ? 3.641 -15.498 15.015 1.00 0.00 ? ? ? ? ? 112 ALA A C 15 ATOM 33857 O O . ALA A 1 112 ? 4.696 -15.049 14.570 1.00 0.00 ? ? ? ? ? 112 ALA A O 15 ATOM 33858 C CB . ALA A 1 112 ? 2.645 -16.015 17.297 1.00 0.00 ? ? ? ? ? 112 ALA A CB 15 ATOM 33859 H H . ALA A 1 112 ? 1.004 -14.655 15.904 1.00 0.00 ? ? ? ? ? 112 ALA A H 15 ATOM 33860 H HA . ALA A 1 112 ? 3.755 -14.257 16.765 1.00 0.00 ? ? ? ? ? 112 ALA A HA 15 ATOM 33861 H HB1 . ALA A 1 112 ? 1.961 -15.602 18.038 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 15 ATOM 33862 H HB2 . ALA A 1 112 ? 2.158 -16.836 16.770 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 15 ATOM 33863 H HB3 . ALA A 1 112 ? 3.541 -16.384 17.796 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 15 ATOM 33864 N N . GLU A 1 113 ? 2.951 -16.483 14.458 1.00 0.00 ? ? ? ? ? 113 GLU A N 15 ATOM 33865 C CA . GLU A 1 113 ? 3.411 -17.122 13.238 1.00 0.00 ? ? ? ? ? 113 GLU A CA 15 ATOM 33866 C C . GLU A 1 113 ? 4.117 -16.105 12.339 1.00 0.00 ? ? ? ? ? 113 GLU A C 15 ATOM 33867 O O . GLU A 1 113 ? 5.139 -16.415 11.728 1.00 0.00 ? ? ? ? ? 113 GLU A O 15 ATOM 33868 C CB . GLU A 1 113 ? 2.251 -17.794 12.500 1.00 0.00 ? ? ? ? ? 113 GLU A CB 15 ATOM 33869 C CG . GLU A 1 113 ? 1.828 -19.085 13.204 1.00 0.00 ? ? ? ? ? 113 GLU A CG 15 ATOM 33870 C CD . GLU A 1 113 ? 2.420 -20.310 12.503 1.00 0.00 ? ? ? ? ? 113 GLU A CD 15 ATOM 33871 O OE1 . GLU A 1 113 ? 3.596 -20.215 12.091 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 15 ATOM 33872 O OE2 . GLU A 1 113 ? 1.683 -21.314 12.397 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 15 ATOM 33873 H H . GLU A 1 113 ? 2.093 -16.842 14.827 1.00 0.00 ? ? ? ? ? 113 GLU A H 15 ATOM 33874 H HA . GLU A 1 113 ? 4.119 -17.886 13.560 1.00 0.00 ? ? ? ? ? 113 GLU A HA 15 ATOM 33875 H HB2 . GLU A 1 113 ? 1.404 -17.110 12.448 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 15 ATOM 33876 H HB3 . GLU A 1 113 ? 2.546 -18.015 11.474 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 15 ATOM 33877 H HG2 . GLU A 1 113 ? 2.156 -19.062 14.243 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 15 ATOM 33878 H HG3 . GLU A 1 113 ? 0.740 -19.158 13.215 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 15 ATOM 33879 N N . LEU A 1 114 ? 3.544 -14.912 12.286 1.00 0.00 ? ? ? ? ? 114 LEU A N 15 ATOM 33880 C CA . LEU A 1 114 ? 4.105 -13.848 11.472 1.00 0.00 ? ? ? ? ? 114 LEU A CA 15 ATOM 33881 C C . LEU A 1 114 ? 5.460 -13.431 12.049 1.00 0.00 ? ? ? ? ? 114 LEU A C 15 ATOM 33882 O O . LEU A 1 114 ? 6.501 -13.688 11.446 1.00 0.00 ? ? ? ? ? 114 LEU A O 15 ATOM 33883 C CB . LEU A 1 114 ? 3.111 -12.692 11.341 1.00 0.00 ? ? ? ? ? 114 LEU A CB 15 ATOM 33884 C CG . LEU A 1 114 ? 2.032 -12.854 10.268 1.00 0.00 ? ? ? ? ? 114 LEU A CG 15 ATOM 33885 C CD1 . LEU A 1 114 ? 2.643 -12.820 8.866 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 15 ATOM 33886 C CD2 . LEU A 1 114 ? 1.210 -14.122 10.505 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 15 ATOM 33887 H H . LEU A 1 114 ? 2.713 -14.668 12.786 1.00 0.00 ? ? ? ? ? 114 LEU A H 15 ATOM 33888 H HA . LEU A 1 114 ? 4.265 -14.250 10.472 1.00 0.00 ? ? ? ? ? 114 LEU A HA 15 ATOM 33889 H HB2 . LEU A 1 114 ? 2.620 -12.550 12.304 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 15 ATOM 33890 H HB3 . LEU A 1 114 ? 3.670 -11.780 11.131 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 15 ATOM 33891 H HG . LEU A 1 114 ? 1.348 -12.008 10.342 1.00 0.00 ? ? ? ? ? 114 LEU A HG 15 ATOM 33892 H HD11 . LEU A 1 114 ? 3.683 -13.144 8.915 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 15 ATOM 33893 H HD12 . LEU A 1 114 ? 2.085 -13.487 8.210 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 15 ATOM 33894 H HD13 . LEU A 1 114 ? 2.598 -11.804 8.474 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 15 ATOM 33895 H HD21 . LEU A 1 114 ? 1.497 -14.569 11.457 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 15 ATOM 33896 H HD22 . LEU A 1 114 ? 0.150 -13.869 10.526 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 15 ATOM 33897 H HD23 . LEU A 1 114 ? 1.398 -14.832 9.699 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 15 ATOM 33898 N N . SER A 1 115 ? 5.403 -12.794 13.209 1.00 0.00 ? ? ? ? ? 115 SER A N 15 ATOM 33899 C CA . SER A 1 115 ? 6.612 -12.339 13.874 1.00 0.00 ? ? ? ? ? 115 SER A CA 15 ATOM 33900 C C . SER A 1 115 ? 7.687 -13.426 13.805 1.00 0.00 ? ? ? ? ? 115 SER A C 15 ATOM 33901 O O . SER A 1 115 ? 8.848 -13.138 13.516 1.00 0.00 ? ? ? ? ? 115 SER A O 15 ATOM 33902 C CB . SER A 1 115 ? 6.332 -11.962 15.330 1.00 0.00 ? ? ? ? ? 115 SER A CB 15 ATOM 33903 O OG . SER A 1 115 ? 7.248 -10.984 15.814 1.00 0.00 ? ? ? ? ? 115 SER A OG 15 ATOM 33904 H H . SER A 1 115 ? 4.552 -12.589 13.693 1.00 0.00 ? ? ? ? ? 115 SER A H 15 ATOM 33905 H HA . SER A 1 115 ? 6.928 -11.453 13.324 1.00 0.00 ? ? ? ? ? 115 SER A HA 15 ATOM 33906 H HB2 . SER A 1 115 ? 5.315 -11.579 15.416 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 15 ATOM 33907 H HB3 . SER A 1 115 ? 6.390 -12.854 15.953 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 15 ATOM 33908 H HG . SER A 1 115 ? 8.105 -11.423 16.085 1.00 0.00 ? ? ? ? ? 115 SER A HG 15 ATOM 33909 N N . GLN A 1 116 ? 7.263 -14.652 14.074 1.00 0.00 ? ? ? ? ? 116 GLN A N 15 ATOM 33910 C CA . GLN A 1 116 ? 8.175 -15.783 14.046 1.00 0.00 ? ? ? ? ? 116 GLN A CA 15 ATOM 33911 C C . GLN A 1 116 ? 8.724 -15.987 12.633 1.00 0.00 ? ? ? ? ? 116 GLN A C 15 ATOM 33912 O O . GLN A 1 116 ? 9.879 -16.374 12.461 1.00 0.00 ? ? ? ? ? 116 GLN A O 15 ATOM 33913 C CB . GLN A 1 116 ? 7.490 -17.052 14.557 1.00 0.00 ? ? ? ? ? 116 GLN A CB 15 ATOM 33914 C CG . GLN A 1 116 ? 6.776 -16.793 15.885 1.00 0.00 ? ? ? ? ? 116 GLN A CG 15 ATOM 33915 C CD . GLN A 1 116 ? 7.211 -17.805 16.947 1.00 0.00 ? ? ? ? ? 116 GLN A CD 15 ATOM 33916 O OE1 . GLN A 1 116 ? 6.786 -18.948 16.964 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 15 ATOM 33917 N NE2 . GLN A 1 116 ? 8.080 -17.321 17.831 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 15 ATOM 33918 H H . GLN A 1 116 ? 6.317 -14.877 14.308 1.00 0.00 ? ? ? ? ? 116 GLN A H 15 ATOM 33919 H HA . GLN A 1 116 ? 8.986 -15.517 14.724 1.00 0.00 ? ? ? ? ? 116 GLN A HA 15 ATOM 33920 H HB2 . GLN A 1 116 ? 6.772 -17.405 13.817 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 15 ATOM 33921 H HB3 . GLN A 1 116 ? 8.230 -17.842 14.685 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 15 ATOM 33922 H HG2 . GLN A 1 116 ? 6.995 -15.782 16.229 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 15 ATOM 33923 H HG3 . GLN A 1 116 ? 5.697 -16.854 15.740 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 15 ATOM 33924 H HE21 . GLN A 1 116 ? 8.389 -16.373 17.760 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 15 ATOM 33925 H HE22 . GLN A 1 116 ? 8.425 -17.906 18.565 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 15 ATOM 33926 N N . PHE A 1 117 ? 7.870 -15.717 11.656 1.00 0.00 ? ? ? ? ? 117 PHE A N 15 ATOM 33927 C CA . PHE A 1 117 ? 8.256 -15.866 10.263 1.00 0.00 ? ? ? ? ? 117 PHE A CA 15 ATOM 33928 C C . PHE A 1 117 ? 8.951 -14.604 9.748 1.00 0.00 ? ? ? ? ? 117 PHE A C 15 ATOM 33929 O O . PHE A 1 117 ? 9.679 -14.653 8.758 1.00 0.00 ? ? ? ? ? 117 PHE A O 15 ATOM 33930 C CB . PHE A 1 117 ? 6.969 -16.087 9.464 1.00 0.00 ? ? ? ? ? 117 PHE A CB 15 ATOM 33931 C CG . PHE A 1 117 ? 7.175 -16.113 7.948 1.00 0.00 ? ? ? ? ? 117 PHE A CG 15 ATOM 33932 C CD1 . PHE A 1 117 ? 6.880 -15.015 7.203 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 15 ATOM 33933 C CD2 . PHE A 1 117 ? 7.652 -17.235 7.346 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 15 ATOM 33934 C CE1 . PHE A 1 117 ? 7.071 -15.039 5.796 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 15 ATOM 33935 C CE2 . PHE A 1 117 ? 7.843 -17.260 5.939 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 15 ATOM 33936 C CZ . PHE A 1 117 ? 7.549 -16.162 5.194 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 15 ATOM 33937 H H . PHE A 1 117 ? 6.933 -15.402 11.804 1.00 0.00 ? ? ? ? ? 117 PHE A H 15 ATOM 33938 H HA . PHE A 1 117 ? 8.945 -16.708 10.206 1.00 0.00 ? ? ? ? ? 117 PHE A HA 15 ATOM 33939 H HB2 . PHE A 1 117 ? 6.517 -17.028 9.776 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 15 ATOM 33940 H HB3 . PHE A 1 117 ? 6.261 -15.296 9.710 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 15 ATOM 33941 H HD1 . PHE A 1 117 ? 6.498 -14.115 7.685 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 15 ATOM 33942 H HD2 . PHE A 1 117 ? 7.889 -18.116 7.944 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 15 ATOM 33943 H HE1 . PHE A 1 117 ? 6.835 -14.159 5.198 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 15 ATOM 33944 H HE2 . PHE A 1 117 ? 8.226 -18.160 5.457 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 15 ATOM 33945 H HZ . PHE A 1 117 ? 7.695 -16.181 4.114 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 15 ATOM 33946 N N . TRP A 1 118 ? 8.703 -13.505 10.444 1.00 0.00 ? ? ? ? ? 118 TRP A N 15 ATOM 33947 C CA . TRP A 1 118 ? 9.297 -12.232 10.070 1.00 0.00 ? ? ? ? ? 118 TRP A CA 15 ATOM 33948 C C . TRP A 1 118 ? 10.645 -12.111 10.784 1.00 0.00 ? ? ? ? ? 118 TRP A C 15 ATOM 33949 O O . TRP A 1 118 ? 11.551 -11.439 10.296 1.00 0.00 ? ? ? ? ? 118 TRP A O 15 ATOM 33950 C CB . TRP A 1 118 ? 8.349 -11.072 10.382 1.00 0.00 ? ? ? ? ? 118 TRP A CB 15 ATOM 33951 C CG . TRP A 1 118 ? 7.264 -10.854 9.325 1.00 0.00 ? ? ? ? ? 118 TRP A CG 15 ATOM 33952 C CD1 . TRP A 1 118 ? 5.943 -11.043 9.448 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 15 ATOM 33953 C CD2 . TRP A 1 118 ? 7.462 -10.394 7.972 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 15 ATOM 33954 N NE1 . TRP A 1 118 ? 5.278 -10.740 8.277 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 15 ATOM 33955 C CE2 . TRP A 1 118 ? 6.231 -10.332 7.351 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 15 ATOM 33956 C CE3 . TRP A 1 118 ? 8.643 -10.041 7.295 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 15 ATOM 33957 C CZ2 . TRP A 1 118 ? 6.062 -9.922 6.024 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 15 ATOM 33958 C CZ3 . TRP A 1 118 ? 8.456 -9.633 5.968 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 15 ATOM 33959 C CH2 . TRP A 1 118 ? 7.224 -9.566 5.329 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 15 ATOM 33960 H H . TRP A 1 118 ? 8.110 -13.474 11.249 1.00 0.00 ? ? ? ? ? 118 TRP A H 15 ATOM 33961 H HA . TRP A 1 118 ? 9.446 -12.239 8.990 1.00 0.00 ? ? ? ? ? 118 TRP A HA 15 ATOM 33962 H HB2 . TRP A 1 118 ? 7.872 -11.255 11.345 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 15 ATOM 33963 H HB3 . TRP A 1 118 ? 8.932 -10.157 10.484 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 15 ATOM 33964 H HD1 . TRP A 1 118 ? 5.455 -11.393 10.358 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 15 ATOM 33965 H HE1 . TRP A 1 118 ? 4.203 -10.808 8.110 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 15 ATOM 33966 H HE3 . TRP A 1 118 ? 9.626 -10.081 7.762 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 15 ATOM 33967 H HZ2 . TRP A 1 118 ? 5.078 -9.883 5.556 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 15 ATOM 33968 H HZ3 . TRP A 1 118 ? 9.340 -9.348 5.397 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 15 ATOM 33969 H HH2 . TRP A 1 118 ? 7.163 -9.238 4.291 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 15 ATOM 33970 N N . LYS A 1 119 ? 10.734 -12.773 11.928 1.00 0.00 ? ? ? ? ? 119 LYS A N 15 ATOM 33971 C CA . LYS A 1 119 ? 11.956 -12.748 12.714 1.00 0.00 ? ? ? ? ? 119 LYS A CA 15 ATOM 33972 C C . LYS A 1 119 ? 12.956 -13.744 12.124 1.00 0.00 ? ? ? ? ? 119 LYS A C 15 ATOM 33973 O O . LYS A 1 119 ? 14.158 -13.636 12.362 1.00 0.00 ? ? ? ? ? 119 LYS A O 15 ATOM 33974 C CB . LYS A 1 119 ? 11.647 -12.990 14.193 1.00 0.00 ? ? ? ? ? 119 LYS A CB 15 ATOM 33975 C CG . LYS A 1 119 ? 11.051 -14.382 14.408 1.00 0.00 ? ? ? ? ? 119 LYS A CG 15 ATOM 33976 C CD . LYS A 1 119 ? 12.152 -15.427 14.595 1.00 0.00 ? ? ? ? ? 119 LYS A CD 15 ATOM 33977 C CE . LYS A 1 119 ? 12.708 -15.390 16.020 1.00 0.00 ? ? ? ? ? 119 LYS A CE 15 ATOM 33978 N NZ . LYS A 1 119 ? 12.065 -16.431 16.854 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 15 ATOM 33979 H H . LYS A 1 119 ? 9.991 -13.318 12.318 1.00 0.00 ? ? ? ? ? 119 LYS A H 15 ATOM 33980 H HA . LYS A 1 119 ? 12.376 -11.746 12.632 1.00 0.00 ? ? ? ? ? 119 LYS A HA 15 ATOM 33981 H HB2 . LYS A 1 119 ? 12.558 -12.886 14.781 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 15 ATOM 33982 H HB3 . LYS A 1 119 ? 10.949 -12.232 14.551 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 15 ATOM 33983 H HG2 . LYS A 1 119 ? 10.402 -14.373 15.284 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 15 ATOM 33984 H HG3 . LYS A 1 119 ? 10.429 -14.652 13.554 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 15 ATOM 33985 H HD2 . LYS A 1 119 ? 11.757 -16.420 14.380 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 15 ATOM 33986 H HD3 . LYS A 1 119 ? 12.957 -15.244 13.882 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 15 ATOM 33987 H HE2 . LYS A 1 119 ? 13.786 -15.546 16.000 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 15 ATOM 33988 H HE3 . LYS A 1 119 ? 12.536 -14.407 16.458 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 15 ATOM 33989 H HZ1 . LYS A 1 119 ? 12.760 -16.892 17.406 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 15 ATOM 33990 H HZ2 . LYS A 1 119 ? 11.390 -16.005 17.456 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 15 ATOM 33991 H HZ3 . LYS A 1 119 ? 11.611 -17.098 16.263 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 15 ATOM 33992 N N . GLU A 1 120 ? 12.424 -14.692 11.367 1.00 0.00 ? ? ? ? ? 120 GLU A N 15 ATOM 33993 C CA . GLU A 1 120 ? 13.255 -15.706 10.742 1.00 0.00 ? ? ? ? ? 120 GLU A CA 15 ATOM 33994 C C . GLU A 1 120 ? 13.595 -15.302 9.306 1.00 0.00 ? ? ? ? ? 120 GLU A C 15 ATOM 33995 O O . GLU A 1 120 ? 14.747 -15.404 8.885 1.00 0.00 ? ? ? ? ? 120 GLU A O 15 ATOM 33996 C CB . GLU A 1 120 ? 12.572 -17.074 10.779 1.00 0.00 ? ? ? ? ? 120 GLU A CB 15 ATOM 33997 C CG . GLU A 1 120 ? 12.692 -17.709 12.166 1.00 0.00 ? ? ? ? ? 120 GLU A CG 15 ATOM 33998 C CD . GLU A 1 120 ? 13.016 -19.201 12.060 1.00 0.00 ? ? ? ? ? 120 GLU A CD 15 ATOM 33999 O OE1 . GLU A 1 120 ? 14.099 -19.582 12.552 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 15 ATOM 34000 O OE2 . GLU A 1 120 ? 12.173 -19.926 11.489 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 15 ATOM 34001 H H . GLU A 1 120 ? 11.445 -14.773 11.179 1.00 0.00 ? ? ? ? ? 120 GLU A H 15 ATOM 34002 H HA . GLU A 1 120 ? 14.165 -15.744 11.341 1.00 0.00 ? ? ? ? ? 120 GLU A HA 15 ATOM 34003 H HB2 . GLU A 1 120 ? 11.520 -16.967 10.514 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 15 ATOM 34004 H HB3 . GLU A 1 120 ? 13.023 -17.730 10.034 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 15 ATOM 34005 H HG2 . GLU A 1 120 ? 13.471 -17.203 12.735 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 15 ATOM 34006 H HG3 . GLU A 1 120 ? 11.759 -17.574 12.713 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 15 ATOM 34007 N N . VAL A 1 121 ? 12.573 -14.852 8.593 1.00 0.00 ? ? ? ? ? 121 VAL A N 15 ATOM 34008 C CA . VAL A 1 121 ? 12.749 -14.432 7.214 1.00 0.00 ? ? ? ? ? 121 VAL A CA 15 ATOM 34009 C C . VAL A 1 121 ? 13.562 -13.136 7.179 1.00 0.00 ? ? ? ? ? 121 VAL A C 15 ATOM 34010 O O . VAL A 1 121 ? 13.160 -12.131 7.763 1.00 0.00 ? ? ? ? ? 121 VAL A O 15 ATOM 34011 C CB . VAL A 1 121 ? 11.388 -14.301 6.528 1.00 0.00 ? ? ? ? ? 121 VAL A CB 15 ATOM 34012 C CG1 . VAL A 1 121 ? 10.653 -13.046 7.002 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 15 ATOM 34013 C CG2 . VAL A 1 121 ? 11.537 -14.308 5.006 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 15 ATOM 34014 H H . VAL A 1 121 ? 11.640 -14.772 8.943 1.00 0.00 ? ? ? ? ? 121 VAL A H 15 ATOM 34015 H HA . VAL A 1 121 ? 13.311 -15.213 6.701 1.00 0.00 ? ? ? ? ? 121 VAL A HA 15 ATOM 34016 H HB . VAL A 1 121 ? 10.787 -15.167 6.809 1.00 0.00 ? ? ? ? ? 121 VAL A HB 15 ATOM 34017 H HG11 . VAL A 1 121 ? 9.588 -13.259 7.091 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 15 ATOM 34018 H HG12 . VAL A 1 121 ? 11.045 -12.740 7.972 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 15 ATOM 34019 H HG13 . VAL A 1 121 ? 10.804 -12.243 6.280 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 15 ATOM 34020 H HG21 . VAL A 1 121 ? 10.805 -14.989 4.571 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 15 ATOM 34021 H HG22 . VAL A 1 121 ? 11.371 -13.302 4.620 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 15 ATOM 34022 H HG23 . VAL A 1 121 ? 12.542 -14.638 4.741 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 15 ATOM 34023 N N . PRO A 1 122 ? 14.721 -13.204 6.471 1.00 0.00 ? ? ? ? ? 122 PRO A N 15 ATOM 34024 C CA . PRO A 1 122 ? 15.595 -12.048 6.353 1.00 0.00 ? ? ? ? ? 122 PRO A CA 15 ATOM 34025 C C . PRO A 1 122 ? 15.017 -11.022 5.376 1.00 0.00 ? ? ? ? ? 122 PRO A C 15 ATOM 34026 O O . PRO A 1 122 ? 14.086 -11.325 4.631 1.00 0.00 ? ? ? ? ? 122 PRO A O 15 ATOM 34027 C CB . PRO A 1 122 ? 16.933 -12.611 5.902 1.00 0.00 ? ? ? ? ? 122 PRO A CB 15 ATOM 34028 C CG . PRO A 1 122 ? 16.636 -13.991 5.338 1.00 0.00 ? ? ? ? ? 122 PRO A CG 15 ATOM 34029 C CD . PRO A 1 122 ? 15.230 -14.377 5.767 1.00 0.00 ? ? ? ? ? 122 PRO A CD 15 ATOM 34030 H HA . PRO A 1 122 ? 15.668 -11.577 7.232 1.00 0.00 ? ? ? ? ? 122 PRO A HA 15 ATOM 34031 H HB2 . PRO A 1 122 ? 17.391 -11.971 5.148 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 15 ATOM 34032 H HB3 . PRO A 1 122 ? 17.632 -12.672 6.736 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 15 ATOM 34033 H HG2 . PRO A 1 122 ? 16.714 -13.984 4.251 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 15 ATOM 34034 H HG3 . PRO A 1 122 ? 17.360 -14.717 5.705 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 15 ATOM 34035 H HD2 . PRO A 1 122 ? 14.607 -14.624 4.908 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 15 ATOM 34036 H HD3 . PRO A 1 122 ? 15.241 -15.254 6.415 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 15 ATOM 34037 N N . ARG A 1 123 ? 15.594 -9.830 5.410 1.00 0.00 ? ? ? ? ? 123 ARG A N 15 ATOM 34038 C CA . ARG A 1 123 ? 15.148 -8.758 4.537 1.00 0.00 ? ? ? ? ? 123 ARG A CA 15 ATOM 34039 C C . ARG A 1 123 ? 15.670 -8.979 3.116 1.00 0.00 ? ? ? ? ? 123 ARG A C 15 ATOM 34040 O O . ARG A 1 123 ? 15.426 -8.164 2.227 1.00 0.00 ? ? ? ? ? 123 ARG A O 15 ATOM 34041 C CB . ARG A 1 123 ? 15.631 -7.397 5.044 1.00 0.00 ? ? ? ? ? 123 ARG A CB 15 ATOM 34042 C CG . ARG A 1 123 ? 17.101 -7.459 5.464 1.00 0.00 ? ? ? ? ? 123 ARG A CG 15 ATOM 34043 C CD . ARG A 1 123 ? 17.232 -7.631 6.979 1.00 0.00 ? ? ? ? ? 123 ARG A CD 15 ATOM 34044 N NE . ARG A 1 123 ? 17.754 -6.387 7.586 1.00 0.00 ? ? ? ? ? 123 ARG A NE 15 ATOM 34045 C CZ . ARG A 1 123 ? 18.178 -6.290 8.854 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 15 ATOM 34046 N NH1 . ARG A 1 123 ? 18.144 -7.364 9.655 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 15 ATOM 34047 N NH2 . ARG A 1 123 ? 18.636 -5.120 9.320 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 15 ATOM 34048 H H . ARG A 1 123 ? 16.350 -9.592 6.019 1.00 0.00 ? ? ? ? ? 123 ARG A H 15 ATOM 34049 H HA . ARG A 1 123 ? 14.060 -8.808 4.567 1.00 0.00 ? ? ? ? ? 123 ARG A HA 15 ATOM 34050 H HB2 . ARG A 1 123 ? 15.503 -6.648 4.263 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 15 ATOM 34051 H HB3 . ARG A 1 123 ? 15.020 -7.083 5.891 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 15 ATOM 34052 H HG2 . ARG A 1 123 ? 17.593 -8.289 4.956 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 15 ATOM 34053 H HG3 . ARG A 1 123 ? 17.611 -6.547 5.153 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 15 ATOM 34054 H HD2 . ARG A 1 123 ? 16.262 -7.877 7.410 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 15 ATOM 34055 H HD3 . ARG A 1 123 ? 17.900 -8.463 7.202 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 15 ATOM 34056 H HE . ARG A 1 123 ? 17.793 -5.567 7.015 1.00 0.00 ? ? ? ? ? 123 ARG A HE 15 ATOM 34057 H HH11 . ARG A 1 123 ? 17.802 -8.237 9.308 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 15 ATOM 34058 H HH12 . ARG A 1 123 ? 18.461 -7.291 10.601 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 15 ATOM 34059 H HH21 . ARG A 1 123 ? 18.662 -4.319 8.721 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 15 ATOM 34060 H HH22 . ARG A 1 123 ? 18.953 -5.048 10.266 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 15 ATOM 34061 N N . ASN A 1 124 ? 16.378 -10.086 2.946 1.00 0.00 ? ? ? ? ? 124 ASN A N 15 ATOM 34062 C CA . ASN A 1 124 ? 16.936 -10.425 1.648 1.00 0.00 ? ? ? ? ? 124 ASN A CA 15 ATOM 34063 C C . ASN A 1 124 ? 16.072 -11.504 0.992 1.00 0.00 ? ? ? ? ? 124 ASN A C 15 ATOM 34064 O O . ASN A 1 124 ? 16.253 -11.818 -0.184 1.00 0.00 ? ? ? ? ? 124 ASN A O 15 ATOM 34065 C CB . ASN A 1 124 ? 18.357 -10.976 1.786 1.00 0.00 ? ? ? ? ? 124 ASN A CB 15 ATOM 34066 C CG . ASN A 1 124 ? 19.308 -10.294 0.800 1.00 0.00 ? ? ? ? ? 124 ASN A CG 15 ATOM 34067 O OD1 . ASN A 1 124 ? 19.218 -10.460 -0.405 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 15 ATOM 34068 N ND2 . ASN A 1 124 ? 20.222 -9.519 1.378 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 15 ATOM 34069 H H . ASN A 1 124 ? 16.572 -10.743 3.673 1.00 0.00 ? ? ? ? ? 124 ASN A H 15 ATOM 34070 H HA . ASN A 1 124 ? 16.938 -9.492 1.084 1.00 0.00 ? ? ? ? ? 124 ASN A HA 15 ATOM 34071 H HB2 . ASN A 1 124 ? 18.713 -10.823 2.805 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 15 ATOM 34072 H HB3 . ASN A 1 124 ? 18.353 -12.051 1.608 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 15 ATOM 34073 H HD21 . ASN A 1 124 ? 20.241 -9.426 2.374 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 15 ATOM 34074 H HD22 . ASN A 1 124 ? 20.889 -9.030 0.817 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 15 ATOM 34075 N N . LYS A 1 125 ? 15.153 -12.041 1.780 1.00 0.00 ? ? ? ? ? 125 LYS A N 15 ATOM 34076 C CA . LYS A 1 125 ? 14.261 -13.078 1.290 1.00 0.00 ? ? ? ? ? 125 LYS A CA 15 ATOM 34077 C C . LYS A 1 125 ? 12.860 -12.492 1.101 1.00 0.00 ? ? ? ? ? 125 LYS A C 15 ATOM 34078 O O . LYS A 1 125 ? 12.060 -13.023 0.332 1.00 0.00 ? ? ? ? ? 125 LYS A O 15 ATOM 34079 C CB . LYS A 1 125 ? 14.298 -14.297 2.214 1.00 0.00 ? ? ? ? ? 125 LYS A CB 15 ATOM 34080 C CG . LYS A 1 125 ? 15.717 -14.858 2.324 1.00 0.00 ? ? ? ? ? 125 LYS A CG 15 ATOM 34081 C CD . LYS A 1 125 ? 16.014 -15.824 1.175 1.00 0.00 ? ? ? ? ? 125 LYS A CD 15 ATOM 34082 C CE . LYS A 1 125 ? 17.023 -16.892 1.603 1.00 0.00 ? ? ? ? ? 125 LYS A CE 15 ATOM 34083 N NZ . LYS A 1 125 ? 17.565 -17.596 0.420 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 15 ATOM 34084 H H . LYS A 1 125 ? 15.013 -11.779 2.735 1.00 0.00 ? ? ? ? ? 125 LYS A H 15 ATOM 34085 H HA . LYS A 1 125 ? 14.635 -13.399 0.318 1.00 0.00 ? ? ? ? ? 125 LYS A HA 15 ATOM 34086 H HB2 . LYS A 1 125 ? 13.935 -14.019 3.204 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 15 ATOM 34087 H HB3 . LYS A 1 125 ? 13.626 -15.066 1.834 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 15 ATOM 34088 H HG2 . LYS A 1 125 ? 16.437 -14.041 2.313 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 15 ATOM 34089 H HG3 . LYS A 1 125 ? 15.835 -15.374 3.277 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 15 ATOM 34090 H HD2 . LYS A 1 125 ? 15.091 -16.301 0.848 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 15 ATOM 34091 H HD3 . LYS A 1 125 ? 16.406 -15.270 0.322 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 15 ATOM 34092 H HE2 . LYS A 1 125 ? 17.836 -16.429 2.163 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 15 ATOM 34093 H HE3 . LYS A 1 125 ? 16.542 -17.607 2.271 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 15 ATOM 34094 H HZ1 . LYS A 1 125 ? 18.516 -17.321 0.275 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 15 ATOM 34095 H HZ2 . LYS A 1 125 ? 17.524 -18.584 0.572 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 15 ATOM 34096 H HZ3 . LYS A 1 125 ? 17.023 -17.360 -0.386 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 15 ATOM 34097 N N . VAL A 1 126 ? 12.606 -11.405 1.816 1.00 0.00 ? ? ? ? ? 126 VAL A N 15 ATOM 34098 C CA . VAL A 1 126 ? 11.316 -10.742 1.736 1.00 0.00 ? ? ? ? ? 126 VAL A CA 15 ATOM 34099 C C . VAL A 1 126 ? 11.410 -9.568 0.759 1.00 0.00 ? ? ? ? ? 126 VAL A C 15 ATOM 34100 O O . VAL A 1 126 ? 12.443 -8.905 0.678 1.00 0.00 ? ? ? ? ? 126 VAL A O 15 ATOM 34101 C CB . VAL A 1 126 ? 10.857 -10.321 3.134 1.00 0.00 ? ? ? ? ? 126 VAL A CB 15 ATOM 34102 C CG1 . VAL A 1 126 ? 11.897 -9.420 3.804 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 15 ATOM 34103 C CG2 . VAL A 1 126 ? 9.491 -9.635 3.079 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 15 ATOM 34104 H H . VAL A 1 126 ? 13.262 -10.980 2.439 1.00 0.00 ? ? ? ? ? 126 VAL A H 15 ATOM 34105 H HA . VAL A 1 126 ? 10.598 -11.464 1.349 1.00 0.00 ? ? ? ? ? 126 VAL A HA 15 ATOM 34106 H HB . VAL A 1 126 ? 10.755 -11.222 3.739 1.00 0.00 ? ? ? ? ? 126 VAL A HB 15 ATOM 34107 H HG11 . VAL A 1 126 ? 12.362 -9.956 4.631 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 15 ATOM 34108 H HG12 . VAL A 1 126 ? 12.659 -9.141 3.076 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 15 ATOM 34109 H HG13 . VAL A 1 126 ? 11.409 -8.521 4.182 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 15 ATOM 34110 H HG21 . VAL A 1 126 ? 9.582 -8.613 3.447 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 15 ATOM 34111 H HG22 . VAL A 1 126 ? 9.133 -9.619 2.049 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 15 ATOM 34112 H HG23 . VAL A 1 126 ? 8.783 -10.183 3.701 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 15 ATOM 34113 N N . MET A 1 127 ? 10.319 -9.348 0.042 1.00 0.00 ? ? ? ? ? 127 MET A N 15 ATOM 34114 C CA . MET A 1 127 ? 10.265 -8.266 -0.926 1.00 0.00 ? ? ? ? ? 127 MET A CA 15 ATOM 34115 C C . MET A 1 127 ? 9.875 -6.947 -0.255 1.00 0.00 ? ? ? ? ? 127 MET A C 15 ATOM 34116 O O . MET A 1 127 ? 8.794 -6.837 0.321 1.00 0.00 ? ? ? ? ? 127 MET A O 15 ATOM 34117 C CB . MET A 1 127 ? 9.246 -8.605 -2.016 1.00 0.00 ? ? ? ? ? 127 MET A CB 15 ATOM 34118 C CG . MET A 1 127 ? 9.165 -7.488 -3.059 1.00 0.00 ? ? ? ? ? 127 MET A CG 15 ATOM 34119 S SD . MET A 1 127 ? 7.671 -7.658 -4.021 1.00 0.00 ? ? ? ? ? 127 MET A SD 15 ATOM 34120 C CE . MET A 1 127 ? 6.451 -7.509 -2.726 1.00 0.00 ? ? ? ? ? 127 MET A CE 15 ATOM 34121 H H . MET A 1 127 ? 9.483 -9.892 0.114 1.00 0.00 ? ? ? ? ? 127 MET A H 15 ATOM 34122 H HA . MET A 1 127 ? 11.272 -8.189 -1.336 1.00 0.00 ? ? ? ? ? 127 MET A HA 15 ATOM 34123 H HB2 . MET A 1 127 ? 9.524 -9.541 -2.501 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 15 ATOM 34124 H HB3 . MET A 1 127 ? 8.265 -8.759 -1.566 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 15 ATOM 34125 H HG2 . MET A 1 127 ? 9.182 -6.517 -2.565 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 15 ATOM 34126 H HG3 . MET A 1 127 ? 10.036 -7.528 -3.714 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 15 ATOM 34127 H HE1 . MET A 1 127 ? 6.117 -8.502 -2.426 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 15 ATOM 34128 H HE2 . MET A 1 127 ? 6.891 -6.999 -1.869 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 15 ATOM 34129 H HE3 . MET A 1 127 ? 5.600 -6.936 -3.094 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 15 ATOM 34130 N N . GLU A 1 128 ? 10.776 -5.981 -0.352 1.00 0.00 ? ? ? ? ? 128 GLU A N 15 ATOM 34131 C CA . GLU A 1 128 ? 10.540 -4.675 0.239 1.00 0.00 ? ? ? ? ? 128 GLU A CA 15 ATOM 34132 C C . GLU A 1 128 ? 10.105 -3.677 -0.836 1.00 0.00 ? ? ? ? ? 128 GLU A C 15 ATOM 34133 O O . GLU A 1 128 ? 10.823 -3.456 -1.809 1.00 0.00 ? ? ? ? ? 128 GLU A O 15 ATOM 34134 C CB . GLU A 1 128 ? 11.782 -4.176 0.981 1.00 0.00 ? ? ? ? ? 128 GLU A CB 15 ATOM 34135 C CG . GLU A 1 128 ? 12.011 -4.974 2.266 1.00 0.00 ? ? ? ? ? 128 GLU A CG 15 ATOM 34136 C CD . GLU A 1 128 ? 13.282 -4.509 2.980 1.00 0.00 ? ? ? ? ? 128 GLU A CD 15 ATOM 34137 O OE1 . GLU A 1 128 ? 14.286 -4.292 2.269 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 15 ATOM 34138 O OE2 . GLU A 1 128 ? 13.219 -4.381 4.222 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 15 ATOM 34139 H H . GLU A 1 128 ? 11.653 -6.080 -0.822 1.00 0.00 ? ? ? ? ? 128 GLU A H 15 ATOM 34140 H HA . GLU A 1 128 ? 9.732 -4.823 0.956 1.00 0.00 ? ? ? ? ? 128 GLU A HA 15 ATOM 34141 H HB2 . GLU A 1 128 ? 12.655 -4.262 0.334 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 15 ATOM 34142 H HB3 . GLU A 1 128 ? 11.666 -3.119 1.221 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 15 ATOM 34143 H HG2 . GLU A 1 128 ? 11.154 -4.858 2.928 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 15 ATOM 34144 H HG3 . GLU A 1 128 ? 12.090 -6.035 2.029 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 15 ATOM 34145 N N . HIS A 1 129 ? 8.931 -3.101 -0.622 1.00 0.00 ? ? ? ? ? 129 HIS A N 15 ATOM 34146 C CA . HIS A 1 129 ? 8.391 -2.132 -1.561 1.00 0.00 ? ? ? ? ? 129 HIS A CA 15 ATOM 34147 C C . HIS A 1 129 ? 7.997 -0.857 -0.812 1.00 0.00 ? ? ? ? ? 129 HIS A C 15 ATOM 34148 O O . HIS A 1 129 ? 7.148 -0.893 0.077 1.00 0.00 ? ? ? ? ? 129 HIS A O 15 ATOM 34149 C CB . HIS A 1 129 ? 7.232 -2.734 -2.358 1.00 0.00 ? ? ? ? ? 129 HIS A CB 15 ATOM 34150 C CG . HIS A 1 129 ? 6.920 -1.998 -3.639 1.00 0.00 ? ? ? ? ? 129 HIS A CG 15 ATOM 34151 N ND1 . HIS A 1 129 ? 7.858 -1.800 -4.637 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 15 ATOM 34152 C CD2 . HIS A 1 129 ? 5.765 -1.417 -4.074 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 15 ATOM 34153 C CE1 . HIS A 1 129 ? 7.283 -1.127 -5.623 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 15 ATOM 34154 N NE2 . HIS A 1 129 ? 5.986 -0.891 -5.272 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 15 ATOM 34155 H H . HIS A 1 129 ? 8.353 -3.287 0.172 1.00 0.00 ? ? ? ? ? 129 HIS A H 15 ATOM 34156 H HA . HIS A 1 129 ? 9.191 -1.898 -2.263 1.00 0.00 ? ? ? ? ? 129 HIS A HA 15 ATOM 34157 H HB2 . HIS A 1 129 ? 7.468 -3.772 -2.595 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 15 ATOM 34158 H HB3 . HIS A 1 129 ? 6.341 -2.745 -1.731 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 15 ATOM 34159 H HD1 . HIS A 1 129 ? 8.808 -2.111 -4.617 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 15 ATOM 34160 H HD2 . HIS A 1 129 ? 4.821 -1.390 -3.530 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 15 ATOM 34161 H HE1 . HIS A 1 129 ? 7.762 -0.818 -6.552 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 15 ATOM 34162 N N . ARG A 1 130 ? 8.632 0.239 -1.200 1.00 0.00 ? ? ? ? ? 130 ARG A N 15 ATOM 34163 C CA . ARG A 1 130 ? 8.359 1.522 -0.577 1.00 0.00 ? ? ? ? ? 130 ARG A CA 15 ATOM 34164 C C . ARG A 1 130 ? 7.264 2.264 -1.346 1.00 0.00 ? ? ? ? ? 130 ARG A C 15 ATOM 34165 O O . ARG A 1 130 ? 7.250 2.255 -2.576 1.00 0.00 ? ? ? ? ? 130 ARG A O 15 ATOM 34166 C CB . ARG A 1 130 ? 9.617 2.391 -0.530 1.00 0.00 ? ? ? ? ? 130 ARG A CB 15 ATOM 34167 C CG . ARG A 1 130 ? 10.101 2.579 0.909 1.00 0.00 ? ? ? ? ? 130 ARG A CG 15 ATOM 34168 C CD . ARG A 1 130 ? 11.424 1.846 1.143 1.00 0.00 ? ? ? ? ? 130 ARG A CD 15 ATOM 34169 N NE . ARG A 1 130 ? 12.538 2.819 1.200 1.00 0.00 ? ? ? ? ? 130 ARG A NE 15 ATOM 34170 C CZ . ARG A 1 130 ? 13.834 2.481 1.156 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 15 ATOM 34171 N NH1 . ARG A 1 130 ? 14.187 1.192 1.054 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 15 ATOM 34172 N NH2 . ARG A 1 130 ? 14.777 3.431 1.214 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 15 ATOM 34173 H H . ARG A 1 130 ? 9.322 0.259 -1.924 1.00 0.00 ? ? ? ? ? 130 ARG A H 15 ATOM 34174 H HA . ARG A 1 130 ? 8.031 1.277 0.434 1.00 0.00 ? ? ? ? ? 130 ARG A HA 15 ATOM 34175 H HB2 . ARG A 1 130 ? 10.405 1.929 -1.125 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 15 ATOM 34176 H HB3 . ARG A 1 130 ? 9.409 3.363 -0.977 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 15 ATOM 34177 H HG2 . ARG A 1 130 ? 10.228 3.641 1.119 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 15 ATOM 34178 H HG3 . ARG A 1 130 ? 9.347 2.205 1.602 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 15 ATOM 34179 H HD2 . ARG A 1 130 ? 11.376 1.280 2.073 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 15 ATOM 34180 H HD3 . ARG A 1 130 ? 11.598 1.128 0.341 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 15 ATOM 34181 H HE . ARG A 1 130 ? 12.309 3.790 1.276 1.00 0.00 ? ? ? ? ? 130 ARG A HE 15 ATOM 34182 H HH11 . ARG A 1 130 ? 13.483 0.483 1.011 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 15 ATOM 34183 H HH12 . ARG A 1 130 ? 15.154 0.939 1.021 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 15 ATOM 34184 H HH21 . ARG A 1 130 ? 14.513 4.393 1.290 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 15 ATOM 34185 H HH22 . ARG A 1 130 ? 15.744 3.179 1.181 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 15 ATOM 34186 N N . LEU A 1 131 ? 6.372 2.887 -0.591 1.00 0.00 ? ? ? ? ? 131 LEU A N 15 ATOM 34187 C CA . LEU A 1 131 ? 5.276 3.632 -1.186 1.00 0.00 ? ? ? ? ? 131 LEU A CA 15 ATOM 34188 C C . LEU A 1 131 ? 5.377 5.101 -0.771 1.00 0.00 ? ? ? ? ? 131 LEU A C 15 ATOM 34189 O O . LEU A 1 131 ? 5.804 5.407 0.341 1.00 0.00 ? ? ? ? ? 131 LEU A O 15 ATOM 34190 C CB . LEU A 1 131 ? 3.935 2.984 -0.834 1.00 0.00 ? ? ? ? ? 131 LEU A CB 15 ATOM 34191 C CG . LEU A 1 131 ? 3.218 2.261 -1.977 1.00 0.00 ? ? ? ? ? 131 LEU A CG 15 ATOM 34192 C CD1 . LEU A 1 131 ? 2.358 1.113 -1.445 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 15 ATOM 34193 C CD2 . LEU A 1 131 ? 2.405 3.243 -2.822 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 15 ATOM 34194 H H . LEU A 1 131 ? 6.390 2.889 0.409 1.00 0.00 ? ? ? ? ? 131 LEU A H 15 ATOM 34195 H HA . LEU A 1 131 ? 5.389 3.570 -2.269 1.00 0.00 ? ? ? ? ? 131 LEU A HA 15 ATOM 34196 H HB2 . LEU A 1 131 ? 4.099 2.272 -0.026 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 15 ATOM 34197 H HB3 . LEU A 1 131 ? 3.271 3.758 -0.447 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 15 ATOM 34198 H HG . LEU A 1 131 ? 3.973 1.823 -2.630 1.00 0.00 ? ? ? ? ? 131 LEU A HG 15 ATOM 34199 H HD11 . LEU A 1 131 ? 2.148 1.276 -0.388 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 15 ATOM 34200 H HD12 . LEU A 1 131 ? 1.421 1.074 -2.000 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 15 ATOM 34201 H HD13 . LEU A 1 131 ? 2.893 0.171 -1.569 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 15 ATOM 34202 H HD21 . LEU A 1 131 ? 1.358 3.200 -2.522 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 15 ATOM 34203 H HD22 . LEU A 1 131 ? 2.784 4.254 -2.671 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 15 ATOM 34204 H HD23 . LEU A 1 131 ? 2.493 2.976 -3.875 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 15 ATOM 34205 N N . ARG A 1 132 ? 4.978 5.971 -1.687 1.00 0.00 ? ? ? ? ? 132 ARG A N 15 ATOM 34206 C CA . ARG A 1 132 ? 5.019 7.400 -1.430 1.00 0.00 ? ? ? ? ? 132 ARG A CA 15 ATOM 34207 C C . ARG A 1 132 ? 3.600 7.970 -1.377 1.00 0.00 ? ? ? ? ? 132 ARG A C 15 ATOM 34208 O O . ARG A 1 132 ? 2.660 7.353 -1.874 1.00 0.00 ? ? ? ? ? 132 ARG A O 15 ATOM 34209 C CB . ARG A 1 132 ? 5.815 8.132 -2.512 1.00 0.00 ? ? ? ? ? 132 ARG A CB 15 ATOM 34210 C CG . ARG A 1 132 ? 5.036 8.182 -3.827 1.00 0.00 ? ? ? ? ? 132 ARG A CG 15 ATOM 34211 C CD . ARG A 1 132 ? 5.817 8.946 -4.898 1.00 0.00 ? ? ? ? ? 132 ARG A CD 15 ATOM 34212 N NE . ARG A 1 132 ? 6.815 8.054 -5.530 1.00 0.00 ? ? ? ? ? 132 ARG A NE 15 ATOM 34213 C CZ . ARG A 1 132 ? 7.785 8.475 -6.353 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 15 ATOM 34214 N NH1 . ARG A 1 132 ? 7.893 9.777 -6.649 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 15 ATOM 34215 N NH2 . ARG A 1 132 ? 8.646 7.594 -6.880 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 15 ATOM 34216 H H . ARG A 1 132 ? 4.632 5.713 -2.589 1.00 0.00 ? ? ? ? ? 132 ARG A H 15 ATOM 34217 H HA . ARG A 1 132 ? 5.516 7.495 -0.464 1.00 0.00 ? ? ? ? ? 132 ARG A HA 15 ATOM 34218 H HB2 . ARG A 1 132 ? 6.041 9.145 -2.179 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 15 ATOM 34219 H HB3 . ARG A 1 132 ? 6.770 7.629 -2.669 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 15 ATOM 34220 H HG2 . ARG A 1 132 ? 4.834 7.168 -4.173 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 15 ATOM 34221 H HG3 . ARG A 1 132 ? 4.071 8.661 -3.664 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 15 ATOM 34222 H HD2 . ARG A 1 132 ? 5.132 9.332 -5.653 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 15 ATOM 34223 H HD3 . ARG A 1 132 ? 6.317 9.805 -4.452 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 15 ATOM 34224 H HE . ARG A 1 132 ? 6.762 7.075 -5.331 1.00 0.00 ? ? ? ? ? 132 ARG A HE 15 ATOM 34225 H HH11 . ARG A 1 132 ? 7.251 10.435 -6.255 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 15 ATOM 34226 H HH12 . ARG A 1 132 ? 8.617 10.092 -7.263 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 15 ATOM 34227 H HH21 . ARG A 1 132 ? 8.564 6.622 -6.660 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 15 ATOM 34228 H HH22 . ARG A 1 132 ? 9.370 7.909 -7.495 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 15 ATOM 34229 N N . CYS A 1 133 ? 3.490 9.143 -0.770 1.00 0.00 ? ? ? ? ? 133 CYS A N 15 ATOM 34230 C CA . CYS A 1 133 ? 2.202 9.804 -0.646 1.00 0.00 ? ? ? ? ? 133 CYS A CA 15 ATOM 34231 C C . CYS A 1 133 ? 2.217 11.055 -1.526 1.00 0.00 ? ? ? ? ? 133 CYS A C 15 ATOM 34232 O O . CYS A 1 133 ? 3.097 11.903 -1.390 1.00 0.00 ? ? ? ? ? 133 CYS A O 15 ATOM 34233 C CB . CYS A 1 133 ? 1.874 10.135 0.812 1.00 0.00 ? ? ? ? ? 133 CYS A CB 15 ATOM 34234 S SG . CYS A 1 133 ? 1.796 8.597 1.801 1.00 0.00 ? ? ? ? ? 133 CYS A SG 15 ATOM 34235 H H . CYS A 1 133 ? 4.260 9.639 -0.368 1.00 0.00 ? ? ? ? ? 133 CYS A H 15 ATOM 34236 H HA . CYS A 1 133 ? 1.452 9.094 -0.994 1.00 0.00 ? ? ? ? ? 133 CYS A HA 15 ATOM 34237 H HB2 . CYS A 1 133 ? 2.633 10.802 1.221 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 15 ATOM 34238 H HB3 . CYS A 1 133 ? 0.922 10.663 0.868 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 15 ATOM 34239 H HG . CYS A 1 133 ? 0.652 8.886 2.415 1.00 0.00 ? ? ? ? ? 133 CYS A HG 15 ATOM 34240 N N . HIS A 1 134 ? 1.232 11.130 -2.409 1.00 0.00 ? ? ? ? ? 134 HIS A N 15 ATOM 34241 C CA . HIS A 1 134 ? 1.121 12.264 -3.312 1.00 0.00 ? ? ? ? ? 134 HIS A CA 15 ATOM 34242 C C . HIS A 1 134 ? 0.264 13.353 -2.664 1.00 0.00 ? ? ? ? ? 134 HIS A C 15 ATOM 34243 O O . HIS A 1 134 ? -0.813 13.072 -2.142 1.00 0.00 ? ? ? ? ? 134 HIS A O 15 ATOM 34244 C CB . HIS A 1 134 ? 0.588 11.822 -4.676 1.00 0.00 ? ? ? ? ? 134 HIS A CB 15 ATOM 34245 C CG . HIS A 1 134 ? 1.450 12.248 -5.840 1.00 0.00 ? ? ? ? ? 134 HIS A CG 15 ATOM 34246 N ND1 . HIS A 1 134 ? 2.158 13.438 -5.853 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 15 ATOM 34247 C CD2 . HIS A 1 134 ? 1.712 11.632 -7.028 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 15 ATOM 34248 C CE1 . HIS A 1 134 ? 2.811 13.523 -7.002 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 15 ATOM 34249 N NE2 . HIS A 1 134 ? 2.533 12.403 -7.729 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 15 ATOM 34250 H H . HIS A 1 134 ? 0.520 10.436 -2.513 1.00 0.00 ? ? ? ? ? 134 HIS A H 15 ATOM 34251 H HA . HIS A 1 134 ? 2.131 12.647 -3.458 1.00 0.00 ? ? ? ? ? 134 HIS A HA 15 ATOM 34252 H HB2 . HIS A 1 134 ? 0.495 10.736 -4.684 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 15 ATOM 34253 H HB3 . HIS A 1 134 ? -0.414 12.228 -4.811 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 15 ATOM 34254 H HD1 . HIS A 1 134 ? 2.173 14.117 -5.119 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 15 ATOM 34255 H HD2 . HIS A 1 134 ? 1.313 10.669 -7.347 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 15 ATOM 34256 H HE1 . HIS A 1 134 ? 3.458 14.344 -7.312 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 15 ATOM 34257 N N . THR A 1 135 ? 0.775 14.575 -2.720 1.00 0.00 ? ? ? ? ? 135 THR A N 15 ATOM 34258 C CA . THR A 1 135 ? 0.070 15.708 -2.145 1.00 0.00 ? ? ? ? ? 135 THR A CA 15 ATOM 34259 C C . THR A 1 135 ? -0.128 16.801 -3.197 1.00 0.00 ? ? ? ? ? 135 THR A C 15 ATOM 34260 O O . THR A 1 135 ? 0.603 16.857 -4.185 1.00 0.00 ? ? ? ? ? 135 THR A O 15 ATOM 34261 C CB . THR A 1 135 ? 0.852 16.179 -0.918 1.00 0.00 ? ? ? ? ? 135 THR A CB 15 ATOM 34262 O OG1 . THR A 1 135 ? 2.133 16.529 -1.436 1.00 0.00 ? ? ? ? ? 135 THR A OG1 15 ATOM 34263 C CG2 . THR A 1 135 ? 1.146 15.041 0.062 1.00 0.00 ? ? ? ? ? 135 THR A CG2 15 ATOM 34264 H H . THR A 1 135 ? 1.652 14.795 -3.146 1.00 0.00 ? ? ? ? ? 135 THR A H 15 ATOM 34265 H HA . THR A 1 135 ? -0.922 15.375 -1.839 1.00 0.00 ? ? ? ? ? 135 THR A HA 15 ATOM 34266 H HB . THR A 1 135 ? 0.336 16.999 -0.419 1.00 0.00 ? ? ? ? ? 135 THR A HB 15 ATOM 34267 H HG1 . THR A 1 135 ? 2.631 15.705 -1.703 1.00 0.00 ? ? ? ? ? 135 THR A HG1 15 ATOM 34268 H HG21 . THR A 1 135 ? 1.952 14.422 -0.331 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 15 ATOM 34269 H HG22 . THR A 1 135 ? 1.444 15.458 1.024 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 15 ATOM 34270 H HG23 . THR A 1 135 ? 0.250 14.433 0.191 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 15 ATOM 34271 N N . VAL A 1 136 ? -1.120 17.644 -2.948 1.00 0.00 ? ? ? ? ? 136 VAL A N 15 ATOM 34272 C CA . VAL A 1 136 ? -1.423 18.733 -3.861 1.00 0.00 ? ? ? ? ? 136 VAL A CA 15 ATOM 34273 C C . VAL A 1 136 ? -1.713 20.002 -3.056 1.00 0.00 ? ? ? ? ? 136 VAL A C 15 ATOM 34274 O O . VAL A 1 136 ? -2.708 20.070 -2.336 1.00 0.00 ? ? ? ? ? 136 VAL A O 15 ATOM 34275 C CB . VAL A 1 136 ? -2.575 18.335 -4.786 1.00 0.00 ? ? ? ? ? 136 VAL A CB 15 ATOM 34276 C CG1 . VAL A 1 136 ? -3.067 19.536 -5.596 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 15 ATOM 34277 C CG2 . VAL A 1 136 ? -2.166 17.184 -5.706 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 15 ATOM 34278 H H . VAL A 1 136 ? -1.709 17.592 -2.142 1.00 0.00 ? ? ? ? ? 136 VAL A H 15 ATOM 34279 H HA . VAL A 1 136 ? -0.539 18.903 -4.476 1.00 0.00 ? ? ? ? ? 136 VAL A HA 15 ATOM 34280 H HB . VAL A 1 136 ? -3.400 17.990 -4.164 1.00 0.00 ? ? ? ? ? 136 VAL A HB 15 ATOM 34281 H HG11 . VAL A 1 136 ? -2.508 20.425 -5.304 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 15 ATOM 34282 H HG12 . VAL A 1 136 ? -2.916 19.344 -6.658 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 15 ATOM 34283 H HG13 . VAL A 1 136 ? -4.128 19.695 -5.403 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 15 ATOM 34284 H HG21 . VAL A 1 136 ? -3.018 16.887 -6.318 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 15 ATOM 34285 H HG22 . VAL A 1 136 ? -1.350 17.507 -6.353 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 15 ATOM 34286 H HG23 . VAL A 1 136 ? -1.838 16.336 -5.104 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 15 ATOM 34287 N N . GLU A 1 137 ? -0.827 20.975 -3.205 1.00 0.00 ? ? ? ? ? 137 GLU A N 15 ATOM 34288 C CA . GLU A 1 137 ? -0.976 22.237 -2.501 1.00 0.00 ? ? ? ? ? 137 GLU A CA 15 ATOM 34289 C C . GLU A 1 137 ? -0.865 22.019 -0.991 1.00 0.00 ? ? ? ? ? 137 GLU A C 15 ATOM 34290 O O . GLU A 1 137 ? -1.598 21.211 -0.422 1.00 0.00 ? ? ? ? ? 137 GLU A O 15 ATOM 34291 C CB . GLU A 1 137 ? -2.300 22.913 -2.862 1.00 0.00 ? ? ? ? ? 137 GLU A CB 15 ATOM 34292 C CG . GLU A 1 137 ? -2.135 23.830 -4.076 1.00 0.00 ? ? ? ? ? 137 GLU A CG 15 ATOM 34293 C CD . GLU A 1 137 ? -2.094 23.019 -5.373 1.00 0.00 ? ? ? ? ? 137 GLU A CD 15 ATOM 34294 O OE1 . GLU A 1 137 ? -3.162 22.922 -6.015 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 15 ATOM 34295 O OE2 . GLU A 1 137 ? -0.996 22.516 -5.694 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 15 ATOM 34296 H H . GLU A 1 137 ? -0.020 20.911 -3.793 1.00 0.00 ? ? ? ? ? 137 GLU A H 15 ATOM 34297 H HA . GLU A 1 137 ? -0.151 22.860 -2.847 1.00 0.00 ? ? ? ? ? 137 GLU A HA 15 ATOM 34298 H HB2 . GLU A 1 137 ? -3.054 22.155 -3.074 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 15 ATOM 34299 H HB3 . GLU A 1 137 ? -2.661 23.492 -2.012 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 15 ATOM 34300 H HG2 . GLU A 1 137 ? -2.959 24.542 -4.114 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 15 ATOM 34301 H HG3 . GLU A 1 137 ? -1.217 24.410 -3.977 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 15 ATOM 34302 N N . SER A 1 138 ? 0.056 22.754 -0.385 1.00 0.00 ? ? ? ? ? 138 SER A N 15 ATOM 34303 C CA . SER A 1 138 ? 0.272 22.650 1.048 1.00 0.00 ? ? ? ? ? 138 SER A CA 15 ATOM 34304 C C . SER A 1 138 ? -0.805 23.438 1.797 1.00 0.00 ? ? ? ? ? 138 SER A C 15 ATOM 34305 O O . SER A 1 138 ? -0.911 24.653 1.644 1.00 0.00 ? ? ? ? ? 138 SER A O 15 ATOM 34306 C CB . SER A 1 138 ? 1.663 23.156 1.433 1.00 0.00 ? ? ? ? ? 138 SER A CB 15 ATOM 34307 O OG . SER A 1 138 ? 1.783 23.372 2.837 1.00 0.00 ? ? ? ? ? 138 SER A OG 15 ATOM 34308 H H . SER A 1 138 ? 0.647 23.409 -0.855 1.00 0.00 ? ? ? ? ? 138 SER A H 15 ATOM 34309 H HA . SER A 1 138 ? 0.196 21.587 1.276 1.00 0.00 ? ? ? ? ? 138 SER A HA 15 ATOM 34310 H HB2 . SER A 1 138 ? 2.413 22.433 1.112 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 15 ATOM 34311 H HB3 . SER A 1 138 ? 1.870 24.086 0.905 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 15 ATOM 34312 H HG . SER A 1 138 ? 1.083 22.850 3.324 1.00 0.00 ? ? ? ? ? 138 SER A HG 15 ATOM 34313 N N . SER A 1 139 ? -1.578 22.712 2.592 1.00 0.00 ? ? ? ? ? 139 SER A N 15 ATOM 34314 C CA . SER A 1 139 ? -2.643 23.327 3.366 1.00 0.00 ? ? ? ? ? 139 SER A CA 15 ATOM 34315 C C . SER A 1 139 ? -2.055 24.333 4.358 1.00 0.00 ? ? ? ? ? 139 SER A C 15 ATOM 34316 O O . SER A 1 139 ? -0.877 24.255 4.702 1.00 0.00 ? ? ? ? ? 139 SER A O 15 ATOM 34317 C CB . SER A 1 139 ? -3.467 22.271 4.106 1.00 0.00 ? ? ? ? ? 139 SER A CB 15 ATOM 34318 O OG . SER A 1 139 ? -4.823 22.250 3.669 1.00 0.00 ? ? ? ? ? 139 SER A OG 15 ATOM 34319 H H . SER A 1 139 ? -1.486 21.723 2.712 1.00 0.00 ? ? ? ? ? 139 SER A H 15 ATOM 34320 H HA . SER A 1 139 ? -3.274 23.834 2.636 1.00 0.00 ? ? ? ? ? 139 SER A HA 15 ATOM 34321 H HB2 . SER A 1 139 ? -3.021 21.289 3.951 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 15 ATOM 34322 H HB3 . SER A 1 139 ? -3.434 22.471 5.177 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 15 ATOM 34323 H HG . SER A 1 139 ? -5.435 22.408 4.444 1.00 0.00 ? ? ? ? ? 139 SER A HG 15 ATOM 34324 N N . LYS A 1 140 ? -2.904 25.255 4.790 1.00 0.00 ? ? ? ? ? 140 LYS A N 15 ATOM 34325 C CA . LYS A 1 140 ? -2.483 26.274 5.735 1.00 0.00 ? ? ? ? ? 140 LYS A CA 15 ATOM 34326 C C . LYS A 1 140 ? -1.393 27.137 5.097 1.00 0.00 ? ? ? ? ? 140 LYS A C 15 ATOM 34327 O O . LYS A 1 140 ? -0.689 26.687 4.194 1.00 0.00 ? ? ? ? ? 140 LYS A O 15 ATOM 34328 C CB . LYS A 1 140 ? -2.065 25.636 7.061 1.00 0.00 ? ? ? ? ? 140 LYS A CB 15 ATOM 34329 C CG . LYS A 1 140 ? -3.282 25.368 7.949 1.00 0.00 ? ? ? ? ? 140 LYS A CG 15 ATOM 34330 C CD . LYS A 1 140 ? -3.319 26.334 9.135 1.00 0.00 ? ? ? ? ? 140 LYS A CD 15 ATOM 34331 C CE . LYS A 1 140 ? -4.730 26.888 9.347 1.00 0.00 ? ? ? ? ? 140 LYS A CE 15 ATOM 34332 N NZ . LYS A 1 140 ? -5.077 26.884 10.785 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 15 ATOM 34333 H H . LYS A 1 140 ? -3.861 25.311 4.505 1.00 0.00 ? ? ? ? ? 140 LYS A H 15 ATOM 34334 H HA . LYS A 1 140 ? -3.348 26.906 5.941 1.00 0.00 ? ? ? ? ? 140 LYS A HA 15 ATOM 34335 H HB2 . LYS A 1 140 ? -1.538 24.701 6.869 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 15 ATOM 34336 H HB3 . LYS A 1 140 ? -1.368 26.293 7.582 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 15 ATOM 34337 H HG2 . LYS A 1 140 ? -4.195 25.471 7.362 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 15 ATOM 34338 H HG3 . LYS A 1 140 ? -3.252 24.341 8.313 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 15 ATOM 34339 H HD2 . LYS A 1 140 ? -2.987 25.822 10.037 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 15 ATOM 34340 H HD3 . LYS A 1 140 ? -2.625 27.156 8.961 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 15 ATOM 34341 H HE2 . LYS A 1 140 ? -4.791 27.903 8.954 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 15 ATOM 34342 H HE3 . LYS A 1 140 ? -5.450 26.287 8.791 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 15 ATOM 34343 H HZ1 . LYS A 1 140 ? -4.487 26.237 11.269 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 15 ATOM 34344 H HZ2 . LYS A 1 140 ? -4.946 27.801 11.162 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 15 ATOM 34345 H HZ3 . LYS A 1 140 ? -6.033 26.611 10.897 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 15 ATOM 34346 N N . PRO A 1 141 ? -1.284 28.394 5.605 1.00 0.00 ? ? ? ? ? 141 PRO A N 15 ATOM 34347 C CA . PRO A 1 141 ? -0.291 29.324 5.094 1.00 0.00 ? ? ? ? ? 141 PRO A CA 15 ATOM 34348 C C . PRO A 1 141 ? 1.108 28.962 5.597 1.00 0.00 ? ? ? ? ? 141 PRO A C 15 ATOM 34349 O O . PRO A 1 141 ? 1.271 28.015 6.364 1.00 0.00 ? ? ? ? ? 141 PRO A O 15 ATOM 34350 C CB . PRO A 1 141 ? -0.755 30.693 5.564 1.00 0.00 ? ? ? ? ? 141 PRO A CB 15 ATOM 34351 C CG . PRO A 1 141 ? -1.727 30.434 6.704 1.00 0.00 ? ? ? ? ? 141 PRO A CG 15 ATOM 34352 C CD . PRO A 1 141 ? -2.100 28.961 6.674 1.00 0.00 ? ? ? ? ? 141 PRO A CD 15 ATOM 34353 H HA . PRO A 1 141 ? -0.245 29.270 4.097 1.00 0.00 ? ? ? ? ? 141 PRO A HA 15 ATOM 34354 H HB2 . PRO A 1 141 ? 0.087 31.298 5.898 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 15 ATOM 34355 H HB3 . PRO A 1 141 ? -1.239 31.240 4.755 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 15 ATOM 34356 H HG2 . PRO A 1 141 ? -1.271 30.694 7.660 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 15 ATOM 34357 H HG3 . PRO A 1 141 ? -2.616 31.056 6.596 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 15 ATOM 34358 H HD2 . PRO A 1 141 ? -1.891 28.480 7.630 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 15 ATOM 34359 H HD3 . PRO A 1 141 ? -3.163 28.826 6.475 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 15 ATOM 34360 N N . ASN A 1 142 ? 2.084 29.736 5.143 1.00 0.00 ? ? ? ? ? 142 ASN A N 15 ATOM 34361 C CA . ASN A 1 142 ? 3.464 29.509 5.537 1.00 0.00 ? ? ? ? ? 142 ASN A CA 15 ATOM 34362 C C . ASN A 1 142 ? 3.584 29.641 7.056 1.00 0.00 ? ? ? ? ? 142 ASN A C 15 ATOM 34363 O O . ASN A 1 142 ? 2.953 30.507 7.660 1.00 0.00 ? ? ? ? ? 142 ASN A O 15 ATOM 34364 C CB . ASN A 1 142 ? 4.395 30.541 4.898 1.00 0.00 ? ? ? ? ? 142 ASN A CB 15 ATOM 34365 C CG . ASN A 1 142 ? 5.044 29.982 3.629 1.00 0.00 ? ? ? ? ? 142 ASN A CG 15 ATOM 34366 O OD1 . ASN A 1 142 ? 4.424 29.863 2.585 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 15 ATOM 34367 N ND2 . ASN A 1 142 ? 6.323 29.648 3.778 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 15 ATOM 34368 H H . ASN A 1 142 ? 1.943 30.505 4.519 1.00 0.00 ? ? ? ? ? 142 ASN A H 15 ATOM 34369 H HA . ASN A 1 142 ? 3.700 28.505 5.185 1.00 0.00 ? ? ? ? ? 142 ASN A HA 15 ATOM 34370 H HB2 . ASN A 1 142 ? 3.834 31.443 4.656 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 15 ATOM 34371 H HB3 . ASN A 1 142 ? 5.169 30.828 5.610 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 15 ATOM 34372 H HD21 . ASN A 1 142 ? 6.772 29.772 4.663 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 15 ATOM 34373 H HD22 . ASN A 1 142 ? 6.834 29.274 3.005 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 15 ATOM 34374 N N . SER A 1 143 ? 4.399 28.768 7.631 1.00 0.00 ? ? ? ? ? 143 SER A N 15 ATOM 34375 C CA . SER A 1 143 ? 4.610 28.776 9.069 1.00 0.00 ? ? ? ? ? 143 SER A CA 15 ATOM 34376 C C . SER A 1 143 ? 5.545 29.924 9.454 1.00 0.00 ? ? ? ? ? 143 SER A C 15 ATOM 34377 O O . SER A 1 143 ? 6.344 30.380 8.637 1.00 0.00 ? ? ? ? ? 143 SER A O 15 ATOM 34378 C CB . SER A 1 143 ? 5.183 27.441 9.548 1.00 0.00 ? ? ? ? ? 143 SER A CB 15 ATOM 34379 O OG . SER A 1 143 ? 4.323 26.796 10.484 1.00 0.00 ? ? ? ? ? 143 SER A OG 15 ATOM 34380 H H . SER A 1 143 ? 4.908 28.067 7.133 1.00 0.00 ? ? ? ? ? 143 SER A H 15 ATOM 34381 H HA . SER A 1 143 ? 3.622 28.925 9.505 1.00 0.00 ? ? ? ? ? 143 SER A HA 15 ATOM 34382 H HB2 . SER A 1 143 ? 5.343 26.787 8.692 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 15 ATOM 34383 H HB3 . SER A 1 143 ? 6.157 27.609 10.008 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 15 ATOM 34384 H HG . SER A 1 143 ? 3.808 27.479 11.002 1.00 0.00 ? ? ? ? ? 143 SER A HG 15 ATOM 34385 N N . LEU A 1 144 ? 5.414 30.359 10.699 1.00 0.00 ? ? ? ? ? 144 LEU A N 15 ATOM 34386 C CA . LEU A 1 144 ? 6.238 31.445 11.202 1.00 0.00 ? ? ? ? ? 144 LEU A CA 15 ATOM 34387 C C . LEU A 1 144 ? 5.958 32.711 10.389 1.00 0.00 ? ? ? ? ? 144 LEU A C 15 ATOM 34388 O O . LEU A 1 144 ? 5.749 32.641 9.179 1.00 0.00 ? ? ? ? ? 144 LEU A O 15 ATOM 34389 C CB . LEU A 1 144 ? 7.712 31.037 11.218 1.00 0.00 ? ? ? ? ? 144 LEU A CB 15 ATOM 34390 C CG . LEU A 1 144 ? 8.186 30.283 12.462 1.00 0.00 ? ? ? ? ? 144 LEU A CG 15 ATOM 34391 C CD1 . LEU A 1 144 ? 8.069 31.158 13.711 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 15 ATOM 34392 C CD2 . LEU A 1 144 ? 7.438 28.957 12.618 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 15 ATOM 34393 H H . LEU A 1 144 ? 4.762 29.983 11.357 1.00 0.00 ? ? ? ? ? 144 LEU A H 15 ATOM 34394 H HA . LEU A 1 144 ? 5.943 31.627 12.236 1.00 0.00 ? ? ? ? ? 144 LEU A HA 15 ATOM 34395 H HB2 . LEU A 1 144 ? 7.906 30.415 10.344 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 15 ATOM 34396 H HB3 . LEU A 1 144 ? 8.319 31.936 11.109 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 15 ATOM 34397 H HG . LEU A 1 144 ? 9.242 30.044 12.335 1.00 0.00 ? ? ? ? ? 144 LEU A HG 15 ATOM 34398 H HD11 . LEU A 1 144 ? 7.077 31.037 14.148 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 15 ATOM 34399 H HD12 . LEU A 1 144 ? 8.824 30.858 14.438 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 15 ATOM 34400 H HD13 . LEU A 1 144 ? 8.221 32.202 13.439 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 15 ATOM 34401 H HD21 . LEU A 1 144 ? 6.365 29.144 12.622 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 15 ATOM 34402 H HD22 . LEU A 1 144 ? 7.689 28.299 11.786 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 15 ATOM 34403 H HD23 . LEU A 1 144 ? 7.729 28.485 13.556 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 15 ATOM 34404 N N . MET A 1 145 ? 5.964 33.837 11.086 1.00 0.00 ? ? ? ? ? 145 MET A N 15 ATOM 34405 C CA . MET A 1 145 ? 5.714 35.116 10.444 1.00 0.00 ? ? ? ? ? 145 MET A CA 15 ATOM 34406 C C . MET A 1 145 ? 6.353 36.261 11.233 1.00 0.00 ? ? ? ? ? 145 MET A C 15 ATOM 34407 O O . MET A 1 145 ? 6.677 36.103 12.409 1.00 0.00 ? ? ? ? ? 145 MET A O 15 ATOM 34408 C CB . MET A 1 145 ? 4.206 35.348 10.338 1.00 0.00 ? ? ? ? ? 145 MET A CB 15 ATOM 34409 C CG . MET A 1 145 ? 3.727 35.192 8.893 1.00 0.00 ? ? ? ? ? 145 MET A CG 15 ATOM 34410 S SD . MET A 1 145 ? 2.365 34.041 8.823 1.00 0.00 ? ? ? ? ? 145 MET A SD 15 ATOM 34411 C CE . MET A 1 145 ? 1.145 34.946 9.761 1.00 0.00 ? ? ? ? ? 145 MET A CE 15 ATOM 34412 H H . MET A 1 145 ? 6.135 33.885 12.070 1.00 0.00 ? ? ? ? ? 145 MET A H 15 ATOM 34413 H HA . MET A 1 145 ? 6.175 35.044 9.458 1.00 0.00 ? ? ? ? ? 145 MET A HA 15 ATOM 34414 H HB2 . MET A 1 145 ? 3.679 34.640 10.978 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 15 ATOM 34415 H HB3 . MET A 1 145 ? 3.961 36.347 10.699 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 15 ATOM 34416 H HG2 . MET A 1 145 ? 3.417 36.159 8.497 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 15 ATOM 34417 H HG3 . MET A 1 145 ? 4.545 34.838 8.266 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 15 ATOM 34418 H HE1 . MET A 1 145 ? 0.721 34.296 10.527 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 15 ATOM 34419 H HE2 . MET A 1 145 ? 1.617 35.807 10.235 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 15 ATOM 34420 H HE3 . MET A 1 145 ? 0.353 35.286 9.094 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 15 ATOM 34421 N N . LEU A 1 146 ? 6.515 37.387 10.555 1.00 0.00 ? ? ? ? ? 146 LEU A N 15 ATOM 34422 C CA . LEU A 1 146 ? 7.109 38.557 11.178 1.00 0.00 ? ? ? ? ? 146 LEU A CA 15 ATOM 34423 C C . LEU A 1 146 ? 6.059 39.257 12.044 1.00 0.00 ? ? ? ? ? 146 LEU A C 15 ATOM 34424 O O . LEU A 1 146 ? 4.926 39.457 11.610 1.00 0.00 ? ? ? ? ? 146 LEU A O 15 ATOM 34425 C CB . LEU A 1 146 ? 7.739 39.466 10.120 1.00 0.00 ? ? ? ? ? 146 LEU A CB 15 ATOM 34426 C CG . LEU A 1 146 ? 8.284 40.804 10.624 1.00 0.00 ? ? ? ? ? 146 LEU A CG 15 ATOM 34427 C CD1 . LEU A 1 146 ? 9.460 40.591 11.580 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 15 ATOM 34428 C CD2 . LEU A 1 146 ? 8.654 41.720 9.456 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 15 ATOM 34429 H H . LEU A 1 146 ? 6.249 37.507 9.598 1.00 0.00 ? ? ? ? ? 146 LEU A H 15 ATOM 34430 H HA . LEU A 1 146 ? 7.914 38.210 11.825 1.00 0.00 ? ? ? ? ? 146 LEU A HA 15 ATOM 34431 H HB2 . LEU A 1 146 ? 8.552 38.922 9.640 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 15 ATOM 34432 H HB3 . LEU A 1 146 ? 6.992 39.667 9.351 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 15 ATOM 34433 H HG . LEU A 1 146 ? 7.497 41.303 11.188 1.00 0.00 ? ? ? ? ? 146 LEU A HG 15 ATOM 34434 H HD11 . LEU A 1 146 ? 9.275 41.133 12.508 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 15 ATOM 34435 H HD12 . LEU A 1 146 ? 9.566 39.528 11.795 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 15 ATOM 34436 H HD13 . LEU A 1 146 ? 10.375 40.962 11.119 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 15 ATOM 34437 H HD21 . LEU A 1 146 ? 8.526 42.761 9.756 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 15 ATOM 34438 H HD22 . LEU A 1 146 ? 9.693 41.549 9.174 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 15 ATOM 34439 H HD23 . LEU A 1 146 ? 8.006 41.505 8.606 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 15 ATOM 34440 N N . SER A 1 147 ? 6.474 39.609 13.251 1.00 0.00 ? ? ? ? ? 147 SER A N 15 ATOM 34441 C CA . SER A 1 147 ? 5.584 40.282 14.182 1.00 0.00 ? ? ? ? ? 147 SER A CA 15 ATOM 34442 C C . SER A 1 147 ? 6.038 41.729 14.387 1.00 0.00 ? ? ? ? ? 147 SER A C 15 ATOM 34443 O O . SER A 1 147 ? 5.295 42.664 14.094 1.00 0.00 ? ? ? ? ? 147 SER A O 15 ATOM 34444 C CB . SER A 1 147 ? 5.530 39.547 15.523 1.00 0.00 ? ? ? ? ? 147 SER A CB 15 ATOM 34445 O OG . SER A 1 147 ? 4.248 39.649 16.136 1.00 0.00 ? ? ? ? ? 147 SER A OG 15 ATOM 34446 H H . SER A 1 147 ? 7.398 39.443 13.596 1.00 0.00 ? ? ? ? ? 147 SER A H 15 ATOM 34447 H HA . SER A 1 147 ? 4.600 40.253 13.713 1.00 0.00 ? ? ? ? ? 147 SER A HA 15 ATOM 34448 H HB2 . SER A 1 147 ? 5.778 38.497 15.370 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 15 ATOM 34449 H HB3 . SER A 1 147 ? 6.286 39.958 16.192 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 15 ATOM 34450 H HG . SER A 1 147 ? 4.039 38.806 16.633 1.00 0.00 ? ? ? ? ? 147 SER A HG 15 ATOM 34451 N N . GLY A 1 148 ? 7.256 41.868 14.890 1.00 0.00 ? ? ? ? ? 148 GLY A N 15 ATOM 34452 C CA . GLY A 1 148 ? 7.818 43.184 15.138 1.00 0.00 ? ? ? ? ? 148 GLY A CA 15 ATOM 34453 C C . GLY A 1 148 ? 9.304 43.089 15.488 1.00 0.00 ? ? ? ? ? 148 GLY A C 15 ATOM 34454 O O . GLY A 1 148 ? 9.660 42.737 16.612 1.00 0.00 ? ? ? ? ? 148 GLY A O 15 ATOM 34455 H H . GLY A 1 148 ? 7.854 41.102 15.126 1.00 0.00 ? ? ? ? ? 148 GLY A H 15 ATOM 34456 H HA2 . GLY A 1 148 ? 7.688 43.811 14.256 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 15 ATOM 34457 H HA3 . GLY A 1 148 ? 7.279 43.666 15.954 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 15 ATOM 34458 N N . PRO A 1 149 ? 10.154 43.418 14.479 1.00 0.00 ? ? ? ? ? 149 PRO A N 15 ATOM 34459 C CA . PRO A 1 149 ? 11.594 43.373 14.669 1.00 0.00 ? ? ? ? ? 149 PRO A CA 15 ATOM 34460 C C . PRO A 1 149 ? 12.074 44.560 15.507 1.00 0.00 ? ? ? ? ? 149 PRO A C 15 ATOM 34461 O O . PRO A 1 149 ? 11.291 45.449 15.836 1.00 0.00 ? ? ? ? ? 149 PRO A O 15 ATOM 34462 C CB . PRO A 1 149 ? 12.176 43.364 13.265 1.00 0.00 ? ? ? ? ? 149 PRO A CB 15 ATOM 34463 C CG . PRO A 1 149 ? 11.071 43.871 12.352 1.00 0.00 ? ? ? ? ? 149 PRO A CG 15 ATOM 34464 C CD . PRO A 1 149 ? 9.769 43.840 13.136 1.00 0.00 ? ? ? ? ? 149 PRO A CD 15 ATOM 34465 H HA . PRO A 1 149 ? 11.851 42.555 15.182 1.00 0.00 ? ? ? ? ? 149 PRO A HA 15 ATOM 34466 H HB2 . PRO A 1 149 ? 13.057 44.002 13.203 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 15 ATOM 34467 H HB3 . PRO A 1 149 ? 12.489 42.359 12.978 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 15 ATOM 34468 H HG2 . PRO A 1 149 ? 11.290 44.883 12.014 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 15 ATOM 34469 H HG3 . PRO A 1 149 ? 10.995 43.247 11.461 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 15 ATOM 34470 H HD2 . PRO A 1 149 ? 9.292 44.820 13.150 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 15 ATOM 34471 H HD3 . PRO A 1 149 ? 9.056 43.146 12.692 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 15 ATOM 34472 N N . SER A 1 150 ? 13.359 44.536 15.827 1.00 0.00 ? ? ? ? ? 150 SER A N 15 ATOM 34473 C CA . SER A 1 150 ? 13.953 45.599 16.620 1.00 0.00 ? ? ? ? ? 150 SER A CA 15 ATOM 34474 C C . SER A 1 150 ? 13.469 45.504 18.069 1.00 0.00 ? ? ? ? ? 150 SER A C 15 ATOM 34475 O O . SER A 1 150 ? 12.309 45.182 18.319 1.00 0.00 ? ? ? ? ? 150 SER A O 15 ATOM 34476 C CB . SER A 1 150 ? 13.618 46.973 16.038 1.00 0.00 ? ? ? ? ? 150 SER A CB 15 ATOM 34477 O OG . SER A 1 150 ? 14.699 47.891 16.180 1.00 0.00 ? ? ? ? ? 150 SER A OG 15 ATOM 34478 H H . SER A 1 150 ? 13.990 43.809 15.556 1.00 0.00 ? ? ? ? ? 150 SER A H 15 ATOM 34479 H HA . SER A 1 150 ? 15.029 45.434 16.565 1.00 0.00 ? ? ? ? ? 150 SER A HA 15 ATOM 34480 H HB2 . SER A 1 150 ? 13.368 46.869 14.982 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 15 ATOM 34481 H HB3 . SER A 1 150 ? 12.735 47.373 16.536 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 15 ATOM 34482 H HG . SER A 1 150 ? 15.127 48.055 15.292 1.00 0.00 ? ? ? ? ? 150 SER A HG 15 ATOM 34483 N N . SER A 1 151 ? 14.383 45.790 18.984 1.00 0.00 ? ? ? ? ? 151 SER A N 15 ATOM 34484 C CA . SER A 1 151 ? 14.064 45.740 20.401 1.00 0.00 ? ? ? ? ? 151 SER A CA 15 ATOM 34485 C C . SER A 1 151 ? 14.916 46.756 21.165 1.00 0.00 ? ? ? ? ? 151 SER A C 15 ATOM 34486 O O . SER A 1 151 ? 16.076 46.489 21.477 1.00 0.00 ? ? ? ? ? 151 SER A O 15 ATOM 34487 C CB . SER A 1 151 ? 14.280 44.335 20.966 1.00 0.00 ? ? ? ? ? 151 SER A CB 15 ATOM 34488 O OG . SER A 1 151 ? 13.593 43.343 20.207 1.00 0.00 ? ? ? ? ? 151 SER A OG 15 ATOM 34489 H H . SER A 1 151 ? 15.325 46.050 18.772 1.00 0.00 ? ? ? ? ? 151 SER A H 15 ATOM 34490 H HA . SER A 1 151 ? 13.008 46.000 20.468 1.00 0.00 ? ? ? ? ? 151 SER A HA 15 ATOM 34491 H HB2 . SER A 1 151 ? 15.346 44.109 20.977 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 15 ATOM 34492 H HB3 . SER A 1 151 ? 13.936 44.303 22.000 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 15 ATOM 34493 H HG . SER A 1 151 ? 12.780 43.740 19.782 1.00 0.00 ? ? ? ? ? 151 SER A HG 15 ATOM 34494 N N . GLY A 1 152 ? 14.308 47.899 21.444 1.00 0.00 ? ? ? ? ? 152 GLY A N 15 ATOM 34495 C CA . GLY A 1 152 ? 14.996 48.956 22.166 1.00 0.00 ? ? ? ? ? 152 GLY A CA 15 ATOM 34496 C C . GLY A 1 152 ? 14.124 50.209 22.268 1.00 0.00 ? ? ? ? ? 152 GLY A C 15 ATOM 34497 O O . GLY A 1 152 ? 14.619 51.292 22.575 1.00 0.00 ? ? ? ? ? 152 GLY A O 15 ATOM 34498 H H . GLY A 1 152 ? 13.365 48.108 21.187 1.00 0.00 ? ? ? ? ? 152 GLY A H 15 ATOM 34499 H HA2 . GLY A 1 152 ? 15.258 48.608 23.165 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 15 ATOM 34500 H HA3 . GLY A 1 152 ? 15.930 49.200 21.658 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 15 ATOM 34501 N N . GLY A 1 1 ? -28.933 18.241 -17.640 1.00 0.00 ? ? ? ? ? 1 GLY A N 16 ATOM 34502 C CA . GLY A 1 1 ? -27.641 17.718 -17.228 1.00 0.00 ? ? ? ? ? 1 GLY A CA 16 ATOM 34503 C C . GLY A 1 1 ? -27.501 16.242 -17.607 1.00 0.00 ? ? ? ? ? 1 GLY A C 16 ATOM 34504 O O . GLY A 1 1 ? -28.309 15.412 -17.194 1.00 0.00 ? ? ? ? ? 1 GLY A O 16 ATOM 34505 H 1H . GLY A 1 1 ? -29.488 17.613 -18.186 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 16 ATOM 34506 H HA2 . GLY A 1 1 ? -26.845 18.295 -17.697 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 16 ATOM 34507 H HA3 . GLY A 1 1 ? -27.526 17.833 -16.150 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 16 ATOM 34508 N N . SER A 1 2 ? -26.468 15.961 -18.388 1.00 0.00 ? ? ? ? ? 2 SER A N 16 ATOM 34509 C CA . SER A 1 2 ? -26.211 14.600 -18.827 1.00 0.00 ? ? ? ? ? 2 SER A CA 16 ATOM 34510 C C . SER A 1 2 ? -24.706 14.378 -18.989 1.00 0.00 ? ? ? ? ? 2 SER A C 16 ATOM 34511 O O . SER A 1 2 ? -24.075 14.983 -19.854 1.00 0.00 ? ? ? ? ? 2 SER A O 16 ATOM 34512 C CB . SER A 1 2 ? -26.936 14.299 -20.140 1.00 0.00 ? ? ? ? ? 2 SER A CB 16 ATOM 34513 O OG . SER A 1 2 ? -26.205 14.762 -21.272 1.00 0.00 ? ? ? ? ? 2 SER A OG 16 ATOM 34514 H H . SER A 1 2 ? -25.815 16.642 -18.719 1.00 0.00 ? ? ? ? ? 2 SER A H 16 ATOM 34515 H HA . SER A 1 2 ? -26.610 13.962 -18.038 1.00 0.00 ? ? ? ? ? 2 SER A HA 16 ATOM 34516 H HB2 . SER A 1 2 ? -27.097 13.224 -20.227 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 16 ATOM 34517 H HB3 . SER A 1 2 ? -27.920 14.768 -20.127 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 16 ATOM 34518 H HG . SER A 1 2 ? -26.729 14.599 -22.108 1.00 0.00 ? ? ? ? ? 2 SER A HG 16 ATOM 34519 N N . SER A 1 3 ? -24.175 13.508 -18.143 1.00 0.00 ? ? ? ? ? 3 SER A N 16 ATOM 34520 C CA . SER A 1 3 ? -22.756 13.198 -18.181 1.00 0.00 ? ? ? ? ? 3 SER A CA 16 ATOM 34521 C C . SER A 1 3 ? -22.550 11.731 -18.565 1.00 0.00 ? ? ? ? ? 3 SER A C 16 ATOM 34522 O O . SER A 1 3 ? -23.320 10.864 -18.153 1.00 0.00 ? ? ? ? ? 3 SER A O 16 ATOM 34523 C CB . SER A 1 3 ? -22.091 13.492 -16.835 1.00 0.00 ? ? ? ? ? 3 SER A CB 16 ATOM 34524 O OG . SER A 1 3 ? -20.675 13.344 -16.894 1.00 0.00 ? ? ? ? ? 3 SER A OG 16 ATOM 34525 H H . SER A 1 3 ? -24.695 13.020 -17.442 1.00 0.00 ? ? ? ? ? 3 SER A H 16 ATOM 34526 H HA . SER A 1 3 ? -22.337 13.855 -18.943 1.00 0.00 ? ? ? ? ? 3 SER A HA 16 ATOM 34527 H HB2 . SER A 1 3 ? -22.337 14.508 -16.523 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 16 ATOM 34528 H HB3 . SER A 1 3 ? -22.494 12.820 -16.077 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 16 ATOM 34529 H HG . SER A 1 3 ? -20.439 12.403 -17.135 1.00 0.00 ? ? ? ? ? 3 SER A HG 16 ATOM 34530 N N . GLY A 1 4 ? -21.508 11.498 -19.350 1.00 0.00 ? ? ? ? ? 4 GLY A N 16 ATOM 34531 C CA . GLY A 1 4 ? -21.192 10.151 -19.794 1.00 0.00 ? ? ? ? ? 4 GLY A CA 16 ATOM 34532 C C . GLY A 1 4 ? -19.679 9.927 -19.830 1.00 0.00 ? ? ? ? ? 4 GLY A C 16 ATOM 34533 O O . GLY A 1 4 ? -19.049 10.085 -20.875 1.00 0.00 ? ? ? ? ? 4 GLY A O 16 ATOM 34534 H H . GLY A 1 4 ? -20.887 12.209 -19.680 1.00 0.00 ? ? ? ? ? 4 GLY A H 16 ATOM 34535 H HA2 . GLY A 1 4 ? -21.655 9.426 -19.125 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 16 ATOM 34536 H HA3 . GLY A 1 4 ? -21.612 9.984 -20.786 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 16 ATOM 34537 N N . SER A 1 5 ? -19.139 9.562 -18.676 1.00 0.00 ? ? ? ? ? 5 SER A N 16 ATOM 34538 C CA . SER A 1 5 ? -17.712 9.315 -18.563 1.00 0.00 ? ? ? ? ? 5 SER A CA 16 ATOM 34539 C C . SER A 1 5 ? -17.356 7.988 -19.236 1.00 0.00 ? ? ? ? ? 5 SER A C 16 ATOM 34540 O O . SER A 1 5 ? -16.635 7.966 -20.232 1.00 0.00 ? ? ? ? ? 5 SER A O 16 ATOM 34541 C CB . SER A 1 5 ? -17.270 9.303 -17.098 1.00 0.00 ? ? ? ? ? 5 SER A CB 16 ATOM 34542 O OG . SER A 1 5 ? -16.032 9.983 -16.909 1.00 0.00 ? ? ? ? ? 5 SER A OG 16 ATOM 34543 H H . SER A 1 5 ? -19.659 9.436 -17.831 1.00 0.00 ? ? ? ? ? 5 SER A H 16 ATOM 34544 H HA . SER A 1 5 ? -17.233 10.146 -19.080 1.00 0.00 ? ? ? ? ? 5 SER A HA 16 ATOM 34545 H HB2 . SER A 1 5 ? -18.039 9.771 -16.484 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 16 ATOM 34546 H HB3 . SER A 1 5 ? -17.173 8.272 -16.757 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 16 ATOM 34547 H HG . SER A 1 5 ? -15.274 9.405 -17.211 1.00 0.00 ? ? ? ? ? 5 SER A HG 16 ATOM 34548 N N . SER A 1 6 ? -17.878 6.912 -18.664 1.00 0.00 ? ? ? ? ? 6 SER A N 16 ATOM 34549 C CA . SER A 1 6 ? -17.625 5.584 -19.196 1.00 0.00 ? ? ? ? ? 6 SER A CA 16 ATOM 34550 C C . SER A 1 6 ? -16.118 5.336 -19.289 1.00 0.00 ? ? ? ? ? 6 SER A C 16 ATOM 34551 O O . SER A 1 6 ? -15.515 5.538 -20.342 1.00 0.00 ? ? ? ? ? 6 SER A O 16 ATOM 34552 C CB . SER A 1 6 ? -18.277 5.407 -20.569 1.00 0.00 ? ? ? ? ? 6 SER A CB 16 ATOM 34553 O OG . SER A 1 6 ? -19.056 4.216 -20.640 1.00 0.00 ? ? ? ? ? 6 SER A OG 16 ATOM 34554 H H . SER A 1 6 ? -18.464 6.938 -17.854 1.00 0.00 ? ? ? ? ? 6 SER A H 16 ATOM 34555 H HA . SER A 1 6 ? -18.083 4.896 -18.486 1.00 0.00 ? ? ? ? ? 6 SER A HA 16 ATOM 34556 H HB2 . SER A 1 6 ? -18.911 6.268 -20.783 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 16 ATOM 34557 H HB3 . SER A 1 6 ? -17.504 5.381 -21.337 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 16 ATOM 34558 H HG . SER A 1 6 ? -19.377 4.073 -21.576 1.00 0.00 ? ? ? ? ? 6 SER A HG 16 ATOM 34559 N N . GLY A 1 7 ? -15.552 4.903 -18.172 1.00 0.00 ? ? ? ? ? 7 GLY A N 16 ATOM 34560 C CA . GLY A 1 7 ? -14.127 4.626 -18.113 1.00 0.00 ? ? ? ? ? 7 GLY A CA 16 ATOM 34561 C C . GLY A 1 7 ? -13.498 5.250 -16.866 1.00 0.00 ? ? ? ? ? 7 GLY A C 16 ATOM 34562 O O . GLY A 1 7 ? -13.973 6.271 -16.371 1.00 0.00 ? ? ? ? ? 7 GLY A O 16 ATOM 34563 H H . GLY A 1 7 ? -16.049 4.742 -17.319 1.00 0.00 ? ? ? ? ? 7 GLY A H 16 ATOM 34564 H HA2 . GLY A 1 7 ? -13.962 3.548 -18.107 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 16 ATOM 34565 H HA3 . GLY A 1 7 ? -13.640 5.018 -19.006 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 16 ATOM 34566 N N . LYS A 1 8 ? -12.438 4.610 -16.394 1.00 0.00 ? ? ? ? ? 8 LYS A N 16 ATOM 34567 C CA . LYS A 1 8 ? -11.739 5.090 -15.214 1.00 0.00 ? ? ? ? ? 8 LYS A CA 16 ATOM 34568 C C . LYS A 1 8 ? -10.231 5.054 -15.470 1.00 0.00 ? ? ? ? ? 8 LYS A C 16 ATOM 34569 O O . LYS A 1 8 ? -9.728 4.132 -16.110 1.00 0.00 ? ? ? ? ? 8 LYS A O 16 ATOM 34570 C CB . LYS A 1 8 ? -12.171 4.300 -13.977 1.00 0.00 ? ? ? ? ? 8 LYS A CB 16 ATOM 34571 C CG . LYS A 1 8 ? -11.706 2.845 -14.065 1.00 0.00 ? ? ? ? ? 8 LYS A CG 16 ATOM 34572 C CD . LYS A 1 8 ? -12.811 1.888 -13.615 1.00 0.00 ? ? ? ? ? 8 LYS A CD 16 ATOM 34573 C CE . LYS A 1 8 ? -12.261 0.476 -13.404 1.00 0.00 ? ? ? ? ? 8 LYS A CE 16 ATOM 34574 N NZ . LYS A 1 8 ? -12.736 -0.078 -12.116 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 16 ATOM 34575 H H . LYS A 1 8 ? -12.058 3.780 -16.802 1.00 0.00 ? ? ? ? ? 8 LYS A H 16 ATOM 34576 H HA . LYS A 1 8 ? -12.038 6.126 -15.055 1.00 0.00 ? ? ? ? ? 8 LYS A HA 16 ATOM 34577 H HB2 . LYS A 1 8 ? -11.757 4.764 -13.081 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 16 ATOM 34578 H HB3 . LYS A 1 8 ? -13.256 4.334 -13.880 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 16 ATOM 34579 H HG2 . LYS A 1 8 ? -11.415 2.614 -15.090 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 16 ATOM 34580 H HG3 . LYS A 1 8 ? -10.822 2.703 -13.444 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 16 ATOM 34581 H HD2 . LYS A 1 8 ? -13.257 2.251 -12.689 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 16 ATOM 34582 H HD3 . LYS A 1 8 ? -13.604 1.865 -14.363 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 16 ATOM 34583 H HE2 . LYS A 1 8 ? -12.577 -0.170 -14.223 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 16 ATOM 34584 H HE3 . LYS A 1 8 ? -11.171 0.498 -13.417 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 16 ATOM 34585 H HZ1 . LYS A 1 8 ? -12.332 0.439 -11.361 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 16 ATOM 34586 H HZ2 . LYS A 1 8 ? -13.733 -0.009 -12.071 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 16 ATOM 34587 H HZ3 . LYS A 1 8 ? -12.465 -1.038 -12.045 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 16 ATOM 34588 N N . LYS A 1 9 ? -9.552 6.070 -14.958 1.00 0.00 ? ? ? ? ? 9 LYS A N 16 ATOM 34589 C CA . LYS A 1 9 ? -8.111 6.167 -15.124 1.00 0.00 ? ? ? ? ? 9 LYS A CA 16 ATOM 34590 C C . LYS A 1 9 ? -7.471 4.820 -14.784 1.00 0.00 ? ? ? ? ? 9 LYS A C 16 ATOM 34591 O O . LYS A 1 9 ? -8.059 4.014 -14.064 1.00 0.00 ? ? ? ? ? 9 LYS A O 16 ATOM 34592 C CB . LYS A 1 9 ? -7.555 7.336 -14.308 1.00 0.00 ? ? ? ? ? 9 LYS A CB 16 ATOM 34593 C CG . LYS A 1 9 ? -7.582 7.020 -12.811 1.00 0.00 ? ? ? ? ? 9 LYS A CG 16 ATOM 34594 C CD . LYS A 1 9 ? -8.740 7.741 -12.119 1.00 0.00 ? ? ? ? ? 9 LYS A CD 16 ATOM 34595 C CE . LYS A 1 9 ? -9.643 6.748 -11.384 1.00 0.00 ? ? ? ? ? 9 LYS A CE 16 ATOM 34596 N NZ . LYS A 1 9 ? -10.559 7.462 -10.466 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 16 ATOM 34597 H H . LYS A 1 9 ? -9.968 6.817 -14.439 1.00 0.00 ? ? ? ? ? 9 LYS A H 16 ATOM 34598 H HA . LYS A 1 9 ? -7.917 6.386 -16.174 1.00 0.00 ? ? ? ? ? 9 LYS A HA 16 ATOM 34599 H HB2 . LYS A 1 9 ? -6.533 7.549 -14.620 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 16 ATOM 34600 H HB3 . LYS A 1 9 ? -8.142 8.233 -14.505 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 16 ATOM 34601 H HG2 . LYS A 1 9 ? -7.678 5.945 -12.664 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 16 ATOM 34602 H HG3 . LYS A 1 9 ? -6.638 7.321 -12.356 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 16 ATOM 34603 H HD2 . LYS A 1 9 ? -8.348 8.473 -11.413 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 16 ATOM 34604 H HD3 . LYS A 1 9 ? -9.324 8.291 -12.857 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 16 ATOM 34605 H HE2 . LYS A 1 9 ? -10.220 6.169 -12.106 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 16 ATOM 34606 H HE3 . LYS A 1 9 ? -9.034 6.041 -10.822 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 16 ATOM 34607 H HZ1 . LYS A 1 9 ? -10.907 8.285 -10.916 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 16 ATOM 34608 H HZ2 . LYS A 1 9 ? -11.324 6.864 -10.227 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 16 ATOM 34609 H HZ3 . LYS A 1 9 ? -10.065 7.719 -9.636 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 16 ATOM 34610 N N . PRO A 1 10 ? -6.244 4.611 -15.331 1.00 0.00 ? ? ? ? ? 10 PRO A N 16 ATOM 34611 C CA . PRO A 1 10 ? -5.518 3.375 -15.093 1.00 0.00 ? ? ? ? ? 10 PRO A CA 16 ATOM 34612 C C . PRO A 1 10 ? -4.931 3.348 -13.680 1.00 0.00 ? ? ? ? ? 10 PRO A C 16 ATOM 34613 O O . PRO A 1 10 ? -5.186 4.247 -12.880 1.00 0.00 ? ? ? ? ? 10 PRO A O 16 ATOM 34614 C CB . PRO A 1 10 ? -4.456 3.327 -16.179 1.00 0.00 ? ? ? ? ? 10 PRO A CB 16 ATOM 34615 C CG . PRO A 1 10 ? -4.325 4.750 -16.697 1.00 0.00 ? ? ? ? ? 10 PRO A CG 16 ATOM 34616 C CD . PRO A 1 10 ? -5.518 5.543 -16.188 1.00 0.00 ? ? ? ? ? 10 PRO A CD 16 ATOM 34617 H HA . PRO A 1 10 ? -6.138 2.593 -15.146 1.00 0.00 ? ? ? ? ? 10 PRO A HA 16 ATOM 34618 H HB2 . PRO A 1 10 ? -3.507 2.967 -15.781 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 16 ATOM 34619 H HB3 . PRO A 1 10 ? -4.745 2.646 -16.979 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 16 ATOM 34620 H HG2 . PRO A 1 10 ? -3.393 5.198 -16.350 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 16 ATOM 34621 H HG3 . PRO A 1 10 ? -4.297 4.759 -17.786 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 16 ATOM 34622 H HD2 . PRO A 1 10 ? -5.199 6.426 -15.634 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 16 ATOM 34623 H HD3 . PRO A 1 10 ? -6.141 5.892 -17.012 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 16 ATOM 34624 N N . LEU A 1 11 ? -4.155 2.307 -13.417 1.00 0.00 ? ? ? ? ? 11 LEU A N 16 ATOM 34625 C CA . LEU A 1 11 ? -3.529 2.151 -12.115 1.00 0.00 ? ? ? ? ? 11 LEU A CA 16 ATOM 34626 C C . LEU A 1 11 ? -2.219 1.376 -12.273 1.00 0.00 ? ? ? ? ? 11 LEU A C 16 ATOM 34627 O O . LEU A 1 11 ? -2.038 0.649 -13.248 1.00 0.00 ? ? ? ? ? 11 LEU A O 16 ATOM 34628 C CB . LEU A 1 11 ? -4.505 1.513 -11.124 1.00 0.00 ? ? ? ? ? 11 LEU A CB 16 ATOM 34629 C CG . LEU A 1 11 ? -4.747 2.289 -9.827 1.00 0.00 ? ? ? ? ? 11 LEU A CG 16 ATOM 34630 C CD1 . LEU A 1 11 ? -6.233 2.297 -9.463 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 16 ATOM 34631 C CD2 . LEU A 1 11 ? -3.881 1.741 -8.691 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 16 ATOM 34632 H H . LEU A 1 11 ? -3.952 1.580 -14.073 1.00 0.00 ? ? ? ? ? 11 LEU A H 16 ATOM 34633 H HA . LEU A 1 11 ? -3.297 3.149 -11.742 1.00 0.00 ? ? ? ? ? 11 LEU A HA 16 ATOM 34634 H HB2 . LEU A 1 11 ? -5.463 1.376 -11.626 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 16 ATOM 34635 H HB3 . LEU A 1 11 ? -4.134 0.521 -10.867 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 16 ATOM 34636 H HG . LEU A 1 11 ? -4.449 3.325 -9.988 1.00 0.00 ? ? ? ? ? 11 LEU A HG 16 ATOM 34637 H HD11 . LEU A 1 11 ? -6.483 3.241 -8.979 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 16 ATOM 34638 H HD12 . LEU A 1 11 ? -6.830 2.183 -10.367 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 16 ATOM 34639 H HD13 . LEU A 1 11 ? -6.444 1.473 -8.781 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 16 ATOM 34640 H HD21 . LEU A 1 11 ? -4.098 0.683 -8.547 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 16 ATOM 34641 H HD22 . LEU A 1 11 ? -2.828 1.865 -8.945 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 16 ATOM 34642 H HD23 . LEU A 1 11 ? -4.100 2.285 -7.772 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 16 ATOM 34643 N N . SER A 1 12 ? -1.339 1.559 -11.299 1.00 0.00 ? ? ? ? ? 12 SER A N 16 ATOM 34644 C CA . SER A 1 12 ? -0.052 0.886 -11.318 1.00 0.00 ? ? ? ? ? 12 SER A CA 16 ATOM 34645 C C . SER A 1 12 ? 0.006 -0.164 -10.206 1.00 0.00 ? ? ? ? ? 12 SER A C 16 ATOM 34646 O O . SER A 1 12 ? -0.500 0.061 -9.108 1.00 0.00 ? ? ? ? ? 12 SER A O 16 ATOM 34647 C CB . SER A 1 12 ? 1.095 1.887 -11.163 1.00 0.00 ? ? ? ? ? 12 SER A CB 16 ATOM 34648 O OG . SER A 1 12 ? 0.786 2.912 -10.223 1.00 0.00 ? ? ? ? ? 12 SER A OG 16 ATOM 34649 H H . SER A 1 12 ? -1.494 2.153 -10.509 1.00 0.00 ? ? ? ? ? 12 SER A H 16 ATOM 34650 H HA . SER A 1 12 ? 0.011 0.411 -12.297 1.00 0.00 ? ? ? ? ? 12 SER A HA 16 ATOM 34651 H HB2 . SER A 1 12 ? 1.995 1.361 -10.843 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 16 ATOM 34652 H HB3 . SER A 1 12 ? 1.317 2.337 -12.130 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 16 ATOM 34653 H HG . SER A 1 12 ? 0.995 3.809 -10.613 1.00 0.00 ? ? ? ? ? 12 SER A HG 16 ATOM 34654 N N . VAL A 1 13 ? 0.629 -1.288 -10.530 1.00 0.00 ? ? ? ? ? 13 VAL A N 16 ATOM 34655 C CA . VAL A 1 13 ? 0.760 -2.373 -9.572 1.00 0.00 ? ? ? ? ? 13 VAL A CA 16 ATOM 34656 C C . VAL A 1 13 ? 2.179 -2.939 -9.641 1.00 0.00 ? ? ? ? ? 13 VAL A C 16 ATOM 34657 O O . VAL A 1 13 ? 2.613 -3.412 -10.690 1.00 0.00 ? ? ? ? ? 13 VAL A O 16 ATOM 34658 C CB . VAL A 1 13 ? -0.318 -3.429 -9.827 1.00 0.00 ? ? ? ? ? 13 VAL A CB 16 ATOM 34659 C CG1 . VAL A 1 13 ? -0.139 -4.630 -8.897 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 16 ATOM 34660 C CG2 . VAL A 1 13 ? -1.718 -2.828 -9.686 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 16 ATOM 34661 H H . VAL A 1 13 ? 1.038 -1.462 -11.425 1.00 0.00 ? ? ? ? ? 13 VAL A H 16 ATOM 34662 H HA . VAL A 1 13 ? 0.596 -1.956 -8.579 1.00 0.00 ? ? ? ? ? 13 VAL A HA 16 ATOM 34663 H HB . VAL A 1 13 ? -0.207 -3.780 -10.853 1.00 0.00 ? ? ? ? ? 13 VAL A HB 16 ATOM 34664 H HG11 . VAL A 1 13 ? -0.770 -5.451 -9.239 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 16 ATOM 34665 H HG12 . VAL A 1 13 ? 0.904 -4.945 -8.907 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 16 ATOM 34666 H HG13 . VAL A 1 13 ? -0.425 -4.350 -7.883 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 16 ATOM 34667 H HG21 . VAL A 1 13 ? -2.277 -3.385 -8.933 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 16 ATOM 34668 H HG22 . VAL A 1 13 ? -1.637 -1.785 -9.380 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 16 ATOM 34669 H HG23 . VAL A 1 13 ? -2.238 -2.888 -10.642 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 16 ATOM 34670 N N . PHE A 1 14 ? 2.864 -2.872 -8.509 1.00 0.00 ? ? ? ? ? 14 PHE A N 16 ATOM 34671 C CA . PHE A 1 14 ? 4.226 -3.372 -8.427 1.00 0.00 ? ? ? ? ? 14 PHE A CA 16 ATOM 34672 C C . PHE A 1 14 ? 4.249 -4.902 -8.430 1.00 0.00 ? ? ? ? ? 14 PHE A C 16 ATOM 34673 O O . PHE A 1 14 ? 4.100 -5.531 -7.383 1.00 0.00 ? ? ? ? ? 14 PHE A O 16 ATOM 34674 C CB . PHE A 1 14 ? 4.809 -2.868 -7.105 1.00 0.00 ? ? ? ? ? 14 PHE A CB 16 ATOM 34675 C CG . PHE A 1 14 ? 6.190 -3.439 -6.776 1.00 0.00 ? ? ? ? ? 14 PHE A CG 16 ATOM 34676 C CD1 . PHE A 1 14 ? 6.382 -4.127 -5.619 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 16 ATOM 34677 C CD2 . PHE A 1 14 ? 7.224 -3.259 -7.641 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 16 ATOM 34678 C CE1 . PHE A 1 14 ? 7.664 -4.658 -5.313 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 16 ATOM 34679 C CE2 . PHE A 1 14 ? 8.505 -3.790 -7.335 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 16 ATOM 34680 C CZ . PHE A 1 14 ? 8.698 -4.478 -6.177 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 16 ATOM 34681 H H . PHE A 1 14 ? 2.504 -2.486 -7.659 1.00 0.00 ? ? ? ? ? 14 PHE A H 16 ATOM 34682 H HA . PHE A 1 14 ? 4.760 -3.001 -9.301 1.00 0.00 ? ? ? ? ? 14 PHE A HA 16 ATOM 34683 H HB2 . PHE A 1 14 ? 4.877 -1.780 -7.141 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 16 ATOM 34684 H HB3 . PHE A 1 14 ? 4.122 -3.118 -6.297 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 16 ATOM 34685 H HD1 . PHE A 1 14 ? 5.553 -4.271 -4.926 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 16 ATOM 34686 H HD2 . PHE A 1 14 ? 7.070 -2.708 -8.568 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 16 ATOM 34687 H HE1 . PHE A 1 14 ? 7.818 -5.209 -4.385 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 16 ATOM 34688 H HE2 . PHE A 1 14 ? 9.334 -3.645 -8.028 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 16 ATOM 34689 H HZ . PHE A 1 14 ? 9.682 -4.885 -5.943 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 16 ATOM 34690 N N . LYS A 1 15 ? 4.437 -5.457 -9.618 1.00 0.00 ? ? ? ? ? 15 LYS A N 16 ATOM 34691 C CA . LYS A 1 15 ? 4.482 -6.901 -9.771 1.00 0.00 ? ? ? ? ? 15 LYS A CA 16 ATOM 34692 C C . LYS A 1 15 ? 5.663 -7.458 -8.973 1.00 0.00 ? ? ? ? ? 15 LYS A C 16 ATOM 34693 O O . LYS A 1 15 ? 6.816 -7.296 -9.370 1.00 0.00 ? ? ? ? ? 15 LYS A O 16 ATOM 34694 C CB . LYS A 1 15 ? 4.507 -7.282 -11.253 1.00 0.00 ? ? ? ? ? 15 LYS A CB 16 ATOM 34695 C CG . LYS A 1 15 ? 3.347 -6.629 -12.007 1.00 0.00 ? ? ? ? ? 15 LYS A CG 16 ATOM 34696 C CD . LYS A 1 15 ? 2.011 -7.262 -11.612 1.00 0.00 ? ? ? ? ? 15 LYS A CD 16 ATOM 34697 C CE . LYS A 1 15 ? 0.836 -6.401 -12.080 1.00 0.00 ? ? ? ? ? 15 LYS A CE 16 ATOM 34698 N NZ . LYS A 1 15 ? 0.515 -6.688 -13.496 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 16 ATOM 34699 H H . LYS A 1 15 ? 4.558 -4.938 -10.465 1.00 0.00 ? ? ? ? ? 15 LYS A H 16 ATOM 34700 H HA . LYS A 1 15 ? 3.560 -7.303 -9.351 1.00 0.00 ? ? ? ? ? 15 LYS A HA 16 ATOM 34701 H HB2 . LYS A 1 15 ? 5.453 -6.973 -11.696 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 16 ATOM 34702 H HB3 . LYS A 1 15 ? 4.447 -8.366 -11.354 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 16 ATOM 34703 H HG2 . LYS A 1 15 ? 3.324 -5.561 -11.792 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 16 ATOM 34704 H HG3 . LYS A 1 15 ? 3.500 -6.735 -13.081 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 16 ATOM 34705 H HD2 . LYS A 1 15 ? 1.933 -8.258 -12.048 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 16 ATOM 34706 H HD3 . LYS A 1 15 ? 1.968 -7.384 -10.529 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 16 ATOM 34707 H HE2 . LYS A 1 15 ? -0.036 -6.595 -11.457 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 16 ATOM 34708 H HE3 . LYS A 1 15 ? 1.082 -5.346 -11.964 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 16 ATOM 34709 H HZ1 . LYS A 1 15 ? 1.361 -6.723 -14.029 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 16 ATOM 34710 H HZ2 . LYS A 1 15 ? 0.046 -7.569 -13.560 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 16 ATOM 34711 H HZ3 . LYS A 1 15 ? -0.077 -5.968 -13.857 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 16 ATOM 34712 N N . GLY A 1 16 ? 5.334 -8.102 -7.863 1.00 0.00 ? ? ? ? ? 16 GLY A N 16 ATOM 34713 C CA . GLY A 1 16 ? 6.353 -8.684 -7.006 1.00 0.00 ? ? ? ? ? 16 GLY A CA 16 ATOM 34714 C C . GLY A 1 16 ? 6.604 -10.149 -7.369 1.00 0.00 ? ? ? ? ? 16 GLY A C 16 ATOM 34715 O O . GLY A 1 16 ? 5.762 -10.790 -7.996 1.00 0.00 ? ? ? ? ? 16 GLY A O 16 ATOM 34716 H H . GLY A 1 16 ? 4.394 -8.230 -7.548 1.00 0.00 ? ? ? ? ? 16 GLY A H 16 ATOM 34717 H HA2 . GLY A 1 16 ? 7.280 -8.118 -7.101 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 16 ATOM 34718 H HA3 . GLY A 1 16 ? 6.041 -8.612 -5.964 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 16 ATOM 34719 N N . PRO A 1 17 ? 7.797 -10.649 -6.949 1.00 0.00 ? ? ? ? ? 17 PRO A N 16 ATOM 34720 C CA . PRO A 1 17 ? 8.169 -12.026 -7.223 1.00 0.00 ? ? ? ? ? 17 PRO A CA 16 ATOM 34721 C C . PRO A 1 17 ? 7.405 -12.992 -6.315 1.00 0.00 ? ? ? ? ? 17 PRO A C 16 ATOM 34722 O O . PRO A 1 17 ? 7.361 -14.193 -6.577 1.00 0.00 ? ? ? ? ? 17 PRO A O 16 ATOM 34723 C CB . PRO A 1 17 ? 9.674 -12.077 -7.011 1.00 0.00 ? ? ? ? ? 17 PRO A CB 16 ATOM 34724 C CG . PRO A 1 17 ? 10.019 -10.851 -6.180 1.00 0.00 ? ? ? ? ? 17 PRO A CG 16 ATOM 34725 C CD . PRO A 1 17 ? 8.818 -9.919 -6.204 1.00 0.00 ? ? ? ? ? 17 PRO A CD 16 ATOM 34726 H HA . PRO A 1 17 ? 7.918 -12.274 -8.158 1.00 0.00 ? ? ? ? ? 17 PRO A HA 16 ATOM 34727 H HB2 . PRO A 1 17 ? 9.965 -12.992 -6.496 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 16 ATOM 34728 H HB3 . PRO A 1 17 ? 10.203 -12.064 -7.963 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 16 ATOM 34729 H HG2 . PRO A 1 17 ? 10.258 -11.139 -5.156 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 16 ATOM 34730 H HG3 . PRO A 1 17 ? 10.899 -10.351 -6.585 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 16 ATOM 34731 H HD2 . PRO A 1 17 ? 8.480 -9.683 -5.195 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 16 ATOM 34732 H HD3 . PRO A 1 17 ? 9.061 -8.973 -6.688 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 16 ATOM 34733 N N . LEU A 1 18 ? 6.822 -12.431 -5.266 1.00 0.00 ? ? ? ? ? 18 LEU A N 16 ATOM 34734 C CA . LEU A 1 18 ? 6.062 -13.228 -4.318 1.00 0.00 ? ? ? ? ? 18 LEU A CA 16 ATOM 34735 C C . LEU A 1 18 ? 4.670 -12.615 -4.144 1.00 0.00 ? ? ? ? ? 18 LEU A C 16 ATOM 34736 O O . LEU A 1 18 ? 3.683 -13.157 -4.640 1.00 0.00 ? ? ? ? ? 18 LEU A O 16 ATOM 34737 C CB . LEU A 1 18 ? 6.834 -13.382 -3.006 1.00 0.00 ? ? ? ? ? 18 LEU A CB 16 ATOM 34738 C CG . LEU A 1 18 ? 8.352 -13.208 -3.097 1.00 0.00 ? ? ? ? ? 18 LEU A CG 16 ATOM 34739 C CD1 . LEU A 1 18 ? 8.954 -12.921 -1.720 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 16 ATOM 34740 C CD2 . LEU A 1 18 ? 9.003 -14.419 -3.767 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 16 ATOM 34741 H H . LEU A 1 18 ? 6.862 -11.454 -5.060 1.00 0.00 ? ? ? ? ? 18 LEU A H 16 ATOM 34742 H HA . LEU A 1 18 ? 5.949 -14.225 -4.744 1.00 0.00 ? ? ? ? ? 18 LEU A HA 16 ATOM 34743 H HB2 . LEU A 1 18 ? 6.447 -12.655 -2.292 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 16 ATOM 34744 H HB3 . LEU A 1 18 ? 6.626 -14.371 -2.598 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 16 ATOM 34745 H HG . LEU A 1 18 ? 8.559 -12.342 -3.726 1.00 0.00 ? ? ? ? ? 18 LEU A HG 16 ATOM 34746 H HD11 . LEU A 1 18 ? 10.032 -12.790 -1.816 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 16 ATOM 34747 H HD12 . LEU A 1 18 ? 8.512 -12.012 -1.312 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 16 ATOM 34748 H HD13 . LEU A 1 18 ? 8.747 -13.757 -1.052 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 16 ATOM 34749 H HD21 . LEU A 1 18 ? 9.235 -15.171 -3.013 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 16 ATOM 34750 H HD22 . LEU A 1 18 ? 8.317 -14.840 -4.502 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 16 ATOM 34751 H HD23 . LEU A 1 18 ? 9.922 -14.108 -4.265 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 16 ATOM 34752 N N . LEU A 1 19 ? 4.636 -11.495 -3.437 1.00 0.00 ? ? ? ? ? 19 LEU A N 16 ATOM 34753 C CA . LEU A 1 19 ? 3.382 -10.803 -3.192 1.00 0.00 ? ? ? ? ? 19 LEU A CA 16 ATOM 34754 C C . LEU A 1 19 ? 3.345 -9.516 -4.018 1.00 0.00 ? ? ? ? ? 19 LEU A C 16 ATOM 34755 O O . LEU A 1 19 ? 4.268 -8.706 -3.954 1.00 0.00 ? ? ? ? ? 19 LEU A O 16 ATOM 34756 C CB . LEU A 1 19 ? 3.180 -10.577 -1.692 1.00 0.00 ? ? ? ? ? 19 LEU A CB 16 ATOM 34757 C CG . LEU A 1 19 ? 1.737 -10.662 -1.190 1.00 0.00 ? ? ? ? ? 19 LEU A CG 16 ATOM 34758 C CD1 . LEU A 1 19 ? 0.766 -10.062 -2.209 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 16 ATOM 34759 C CD2 . LEU A 1 19 ? 1.367 -12.100 -0.823 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 16 ATOM 34760 H H . LEU A 1 19 ? 5.444 -11.061 -3.037 1.00 0.00 ? ? ? ? ? 19 LEU A H 16 ATOM 34761 H HA . LEU A 1 19 ? 2.577 -11.455 -3.531 1.00 0.00 ? ? ? ? ? 19 LEU A HA 16 ATOM 34762 H HB2 . LEU A 1 19 ? 3.776 -11.312 -1.150 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 16 ATOM 34763 H HB3 . LEU A 1 19 ? 3.576 -9.595 -1.436 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 16 ATOM 34764 H HG . LEU A 1 19 ? 1.657 -10.067 -0.280 1.00 0.00 ? ? ? ? ? 19 LEU A HG 16 ATOM 34765 H HD11 . LEU A 1 19 ? -0.247 -10.091 -1.806 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 16 ATOM 34766 H HD12 . LEU A 1 19 ? 1.046 -9.029 -2.414 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 16 ATOM 34767 H HD13 . LEU A 1 19 ? 0.806 -10.639 -3.132 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 16 ATOM 34768 H HD21 . LEU A 1 19 ? 1.377 -12.213 0.261 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 16 ATOM 34769 H HD22 . LEU A 1 19 ? 0.371 -12.327 -1.203 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 16 ATOM 34770 H HD23 . LEU A 1 19 ? 2.090 -12.785 -1.267 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 16 ATOM 34771 N N . HIS A 1 20 ? 2.267 -9.368 -4.775 1.00 0.00 ? ? ? ? ? 20 HIS A N 16 ATOM 34772 C CA . HIS A 1 20 ? 2.097 -8.193 -5.612 1.00 0.00 ? ? ? ? ? 20 HIS A CA 16 ATOM 34773 C C . HIS A 1 20 ? 1.600 -7.023 -4.761 1.00 0.00 ? ? ? ? ? 20 HIS A C 16 ATOM 34774 O O . HIS A 1 20 ? 0.607 -7.148 -4.047 1.00 0.00 ? ? ? ? ? 20 HIS A O 16 ATOM 34775 C CB . HIS A 1 20 ? 1.176 -8.498 -6.796 1.00 0.00 ? ? ? ? ? 20 HIS A CB 16 ATOM 34776 C CG . HIS A 1 20 ? 1.865 -9.189 -7.948 1.00 0.00 ? ? ? ? ? 20 HIS A CG 16 ATOM 34777 N ND1 . HIS A 1 20 ? 1.386 -9.142 -9.245 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 16 ATOM 34778 C CD2 . HIS A 1 20 ? 3.001 -9.943 -7.984 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 16 ATOM 34779 C CE1 . HIS A 1 20 ? 2.204 -9.840 -10.019 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 16 ATOM 34780 N NE2 . HIS A 1 20 ? 3.204 -10.336 -9.235 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 16 ATOM 34781 H H . HIS A 1 20 ? 1.520 -10.031 -4.821 1.00 0.00 ? ? ? ? ? 20 HIS A H 16 ATOM 34782 H HA . HIS A 1 20 ? 3.081 -7.948 -6.012 1.00 0.00 ? ? ? ? ? 20 HIS A HA 16 ATOM 34783 H HB2 . HIS A 1 20 ? 0.353 -9.123 -6.450 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 16 ATOM 34784 H HB3 . HIS A 1 20 ? 0.740 -7.565 -7.153 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 16 ATOM 34785 H HD1 . HIS A 1 20 ? 0.562 -8.663 -9.547 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 16 ATOM 34786 H HD2 . HIS A 1 20 ? 3.635 -10.182 -7.130 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 16 ATOM 34787 H HE1 . HIS A 1 20 ? 2.097 -9.992 -11.093 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 16 ATOM 34788 N N . ILE A 1 21 ? 2.314 -5.912 -4.865 1.00 0.00 ? ? ? ? ? 21 ILE A N 16 ATOM 34789 C CA . ILE A 1 21 ? 1.959 -4.720 -4.113 1.00 0.00 ? ? ? ? ? 21 ILE A CA 16 ATOM 34790 C C . ILE A 1 21 ? 1.108 -3.803 -4.993 1.00 0.00 ? ? ? ? ? 21 ILE A C 16 ATOM 34791 O O . ILE A 1 21 ? 1.334 -3.708 -6.199 1.00 0.00 ? ? ? ? ? 21 ILE A O 16 ATOM 34792 C CB . ILE A 1 21 ? 3.213 -4.046 -3.553 1.00 0.00 ? ? ? ? ? 21 ILE A CB 16 ATOM 34793 C CG1 . ILE A 1 21 ? 4.124 -5.065 -2.867 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 16 ATOM 34794 C CG2 . ILE A 1 21 ? 2.844 -2.889 -2.623 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 16 ATOM 34795 C CD1 . ILE A 1 21 ? 3.901 -5.068 -1.353 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 16 ATOM 34796 H H . ILE A 1 21 ? 3.121 -5.818 -5.448 1.00 0.00 ? ? ? ? ? 21 ILE A H 16 ATOM 34797 H HA . ILE A 1 21 ? 1.357 -5.038 -3.262 1.00 0.00 ? ? ? ? ? 21 ILE A HA 16 ATOM 34798 H HB . ILE A 1 21 ? 3.773 -3.622 -4.387 1.00 0.00 ? ? ? ? ? 21 ILE A HB 16 ATOM 34799 H HG12 . ILE A 1 21 ? 3.930 -6.060 -3.269 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 16 ATOM 34800 H HG13 . ILE A 1 21 ? 5.166 -4.832 -3.085 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 16 ATOM 34801 H HG21 . ILE A 1 21 ? 3.625 -2.762 -1.873 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 16 ATOM 34802 H HG22 . ILE A 1 21 ? 2.746 -1.972 -3.204 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 16 ATOM 34803 H HG23 . ILE A 1 21 ? 1.897 -3.108 -2.128 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 16 ATOM 34804 H HD11 . ILE A 1 21 ? 4.487 -4.269 -0.899 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 16 ATOM 34805 H HD12 . ILE A 1 21 ? 2.844 -4.909 -1.141 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 16 ATOM 34806 H HD13 . ILE A 1 21 ? 4.214 -6.028 -0.942 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 16 ATOM 34807 N N . SER A 1 22 ? 0.146 -3.150 -4.357 1.00 0.00 ? ? ? ? ? 22 SER A N 16 ATOM 34808 C CA . SER A 1 22 ? -0.740 -2.243 -5.067 1.00 0.00 ? ? ? ? ? 22 SER A CA 16 ATOM 34809 C C . SER A 1 22 ? -1.244 -1.154 -4.117 1.00 0.00 ? ? ? ? ? 22 SER A C 16 ATOM 34810 O O . SER A 1 22 ? -1.708 -1.451 -3.018 1.00 0.00 ? ? ? ? ? 22 SER A O 16 ATOM 34811 C CB . SER A 1 22 ? -1.919 -2.997 -5.684 1.00 0.00 ? ? ? ? ? 22 SER A CB 16 ATOM 34812 O OG . SER A 1 22 ? -2.289 -2.461 -6.952 1.00 0.00 ? ? ? ? ? 22 SER A OG 16 ATOM 34813 H H . SER A 1 22 ? -0.031 -3.232 -3.376 1.00 0.00 ? ? ? ? ? 22 SER A H 16 ATOM 34814 H HA . SER A 1 22 ? -0.132 -1.808 -5.860 1.00 0.00 ? ? ? ? ? 22 SER A HA 16 ATOM 34815 H HB2 . SER A 1 22 ? -1.658 -4.049 -5.797 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 16 ATOM 34816 H HB3 . SER A 1 22 ? -2.773 -2.951 -5.008 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 16 ATOM 34817 H HG . SER A 1 22 ? -1.493 -2.051 -7.396 1.00 0.00 ? ? ? ? ? 22 SER A HG 16 ATOM 34818 N N . PRO A 1 23 ? -1.133 0.116 -4.590 1.00 0.00 ? ? ? ? ? 23 PRO A N 16 ATOM 34819 C CA . PRO A 1 23 ? -0.571 0.380 -5.903 1.00 0.00 ? ? ? ? ? 23 PRO A CA 16 ATOM 34820 C C . PRO A 1 23 ? 0.950 0.214 -5.893 1.00 0.00 ? ? ? ? ? 23 PRO A C 16 ATOM 34821 O O . PRO A 1 23 ? 1.502 -0.421 -4.996 1.00 0.00 ? ? ? ? ? 23 PRO A O 16 ATOM 34822 C CB . PRO A 1 23 ? -1.012 1.795 -6.243 1.00 0.00 ? ? ? ? ? 23 PRO A CB 16 ATOM 34823 C CG . PRO A 1 23 ? -1.407 2.437 -4.923 1.00 0.00 ? ? ? ? ? 23 PRO A CG 16 ATOM 34824 C CD . PRO A 1 23 ? -1.537 1.331 -3.888 1.00 0.00 ? ? ? ? ? 23 PRO A CD 16 ATOM 34825 H HA . PRO A 1 23 ? -0.914 -0.284 -6.567 1.00 0.00 ? ? ? ? ? 23 PRO A HA 16 ATOM 34826 H HB2 . PRO A 1 23 ? -0.206 2.351 -6.722 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 16 ATOM 34827 H HB3 . PRO A 1 23 ? -1.851 1.786 -6.939 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 16 ATOM 34828 H HG2 . PRO A 1 23 ? -0.656 3.163 -4.612 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 16 ATOM 34829 H HG3 . PRO A 1 23 ? -2.348 2.975 -5.027 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 16 ATOM 34830 H HD2 . PRO A 1 23 ? -0.900 1.520 -3.024 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 16 ATOM 34831 H HD3 . PRO A 1 23 ? -2.560 1.253 -3.518 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 16 ATOM 34832 N N . ALA A 1 24 ? 1.583 0.797 -6.900 1.00 0.00 ? ? ? ? ? 24 ALA A N 16 ATOM 34833 C CA . ALA A 1 24 ? 3.030 0.722 -7.018 1.00 0.00 ? ? ? ? ? 24 ALA A CA 16 ATOM 34834 C C . ALA A 1 24 ? 3.666 1.804 -6.143 1.00 0.00 ? ? ? ? ? 24 ALA A C 16 ATOM 34835 O O . ALA A 1 24 ? 3.671 1.692 -4.918 1.00 0.00 ? ? ? ? ? 24 ALA A O 16 ATOM 34836 C CB . ALA A 1 24 ? 3.429 0.852 -8.489 1.00 0.00 ? ? ? ? ? 24 ALA A CB 16 ATOM 34837 H H . ALA A 1 24 ? 1.127 1.312 -7.625 1.00 0.00 ? ? ? ? ? 24 ALA A H 16 ATOM 34838 H HA . ALA A 1 24 ? 3.342 -0.258 -6.655 1.00 0.00 ? ? ? ? ? 24 ALA A HA 16 ATOM 34839 H HB1 . ALA A 1 24 ? 4.478 1.143 -8.557 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 16 ATOM 34840 H HB2 . ALA A 1 24 ? 3.285 -0.105 -8.991 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 16 ATOM 34841 H HB3 . ALA A 1 24 ? 2.811 1.611 -8.968 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 16 ATOM 34842 N N . GLU A 1 25 ? 4.186 2.826 -6.807 1.00 0.00 ? ? ? ? ? 25 GLU A N 16 ATOM 34843 C CA . GLU A 1 25 ? 4.823 3.927 -6.104 1.00 0.00 ? ? ? ? ? 25 GLU A CA 16 ATOM 34844 C C . GLU A 1 25 ? 3.912 5.156 -6.108 1.00 0.00 ? ? ? ? ? 25 GLU A C 16 ATOM 34845 O O . GLU A 1 25 ? 4.246 6.180 -6.703 1.00 0.00 ? ? ? ? ? 25 GLU A O 16 ATOM 34846 C CB . GLU A 1 25 ? 6.186 4.253 -6.718 1.00 0.00 ? ? ? ? ? 25 GLU A CB 16 ATOM 34847 C CG . GLU A 1 25 ? 6.177 4.018 -8.229 1.00 0.00 ? ? ? ? ? 25 GLU A CG 16 ATOM 34848 C CD . GLU A 1 25 ? 7.312 4.786 -8.910 1.00 0.00 ? ? ? ? ? 25 GLU A CD 16 ATOM 34849 O OE1 . GLU A 1 25 ? 8.248 4.110 -9.388 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 16 ATOM 34850 O OE2 . GLU A 1 25 ? 7.217 6.032 -8.937 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 16 ATOM 34851 H H . GLU A 1 25 ? 4.177 2.909 -7.803 1.00 0.00 ? ? ? ? ? 25 GLU A H 16 ATOM 34852 H HA . GLU A 1 25 ? 4.966 3.575 -5.083 1.00 0.00 ? ? ? ? ? 25 GLU A HA 16 ATOM 34853 H HB2 . GLU A 1 25 ? 6.444 5.291 -6.509 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 16 ATOM 34854 H HB3 . GLU A 1 25 ? 6.955 3.634 -6.254 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 16 ATOM 34855 H HG2 . GLU A 1 25 ? 6.280 2.953 -8.436 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 16 ATOM 34856 H HG3 . GLU A 1 25 ? 5.220 4.333 -8.645 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 16 ATOM 34857 N N . GLU A 1 26 ? 2.779 5.016 -5.436 1.00 0.00 ? ? ? ? ? 26 GLU A N 16 ATOM 34858 C CA . GLU A 1 26 ? 1.817 6.102 -5.354 1.00 0.00 ? ? ? ? ? 26 GLU A CA 16 ATOM 34859 C C . GLU A 1 26 ? 0.831 5.853 -4.211 1.00 0.00 ? ? ? ? ? 26 GLU A C 16 ATOM 34860 O O . GLU A 1 26 ? 0.461 4.711 -3.943 1.00 0.00 ? ? ? ? ? 26 GLU A O 16 ATOM 34861 C CB . GLU A 1 26 ? 1.082 6.284 -6.683 1.00 0.00 ? ? ? ? ? 26 GLU A CB 16 ATOM 34862 C CG . GLU A 1 26 ? -0.099 5.318 -6.793 1.00 0.00 ? ? ? ? ? 26 GLU A CG 16 ATOM 34863 C CD . GLU A 1 26 ? -0.856 5.525 -8.106 1.00 0.00 ? ? ? ? ? 26 GLU A CD 16 ATOM 34864 O OE1 . GLU A 1 26 ? -2.105 5.541 -8.045 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 16 ATOM 34865 O OE2 . GLU A 1 26 ? -0.170 5.661 -9.142 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 16 ATOM 34866 H H . GLU A 1 26 ? 2.514 4.180 -4.954 1.00 0.00 ? ? ? ? ? 26 GLU A H 16 ATOM 34867 H HA . GLU A 1 26 ? 2.407 6.995 -5.146 1.00 0.00 ? ? ? ? ? 26 GLU A HA 16 ATOM 34868 H HB2 . GLU A 1 26 ? 0.725 7.311 -6.767 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 16 ATOM 34869 H HB3 . GLU A 1 26 ? 1.771 6.118 -7.510 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 16 ATOM 34870 H HG2 . GLU A 1 26 ? 0.260 4.291 -6.734 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 16 ATOM 34871 H HG3 . GLU A 1 26 ? -0.776 5.467 -5.952 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 16 ATOM 34872 N N . LEU A 1 27 ? 0.434 6.941 -3.567 1.00 0.00 ? ? ? ? ? 27 LEU A N 16 ATOM 34873 C CA . LEU A 1 27 ? -0.502 6.855 -2.459 1.00 0.00 ? ? ? ? ? 27 LEU A CA 16 ATOM 34874 C C . LEU A 1 27 ? -1.369 8.116 -2.430 1.00 0.00 ? ? ? ? ? 27 LEU A C 16 ATOM 34875 O O . LEU A 1 27 ? -0.851 9.227 -2.337 1.00 0.00 ? ? ? ? ? 27 LEU A O 16 ATOM 34876 C CB . LEU A 1 27 ? 0.242 6.590 -1.149 1.00 0.00 ? ? ? ? ? 27 LEU A CB 16 ATOM 34877 C CG . LEU A 1 27 ? -0.251 5.397 -0.328 1.00 0.00 ? ? ? ? ? 27 LEU A CG 16 ATOM 34878 C CD1 . LEU A 1 27 ? -0.419 4.157 -1.208 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 16 ATOM 34879 C CD2 . LEU A 1 27 ? 0.672 5.132 0.864 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 16 ATOM 34880 H H . LEU A 1 27 ? 0.739 7.866 -3.791 1.00 0.00 ? ? ? ? ? 27 LEU A H 16 ATOM 34881 H HA . LEU A 1 27 ? -1.148 5.996 -2.643 1.00 0.00 ? ? ? ? ? 27 LEU A HA 16 ATOM 34882 H HB2 . LEU A 1 27 ? 1.297 6.438 -1.377 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 16 ATOM 34883 H HB3 . LEU A 1 27 ? 0.175 7.484 -0.529 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 16 ATOM 34884 H HG . LEU A 1 27 ? -1.234 5.641 0.075 1.00 0.00 ? ? ? ? ? 27 LEU A HG 16 ATOM 34885 H HD11 . LEU A 1 27 ? -0.489 3.270 -0.578 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 16 ATOM 34886 H HD12 . LEU A 1 27 ? -1.328 4.253 -1.802 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 16 ATOM 34887 H HD13 . LEU A 1 27 ? 0.440 4.064 -1.873 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 16 ATOM 34888 H HD21 . LEU A 1 27 ? 1.565 5.752 0.776 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 16 ATOM 34889 H HD22 . LEU A 1 27 ? 0.150 5.376 1.789 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 16 ATOM 34890 H HD23 . LEU A 1 27 ? 0.960 4.081 0.874 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 16 ATOM 34891 N N . TYR A 1 28 ? -2.674 7.900 -2.512 1.00 0.00 ? ? ? ? ? 28 TYR A N 16 ATOM 34892 C CA . TYR A 1 28 ? -3.617 9.005 -2.496 1.00 0.00 ? ? ? ? ? 28 TYR A CA 16 ATOM 34893 C C . TYR A 1 28 ? -4.609 8.862 -1.341 1.00 0.00 ? ? ? ? ? 28 TYR A C 16 ATOM 34894 O O . TYR A 1 28 ? -5.260 7.828 -1.200 1.00 0.00 ? ? ? ? ? 28 TYR A O 16 ATOM 34895 C CB . TYR A 1 28 ? -4.380 8.927 -3.820 1.00 0.00 ? ? ? ? ? 28 TYR A CB 16 ATOM 34896 C CG . TYR A 1 28 ? -3.819 9.835 -4.916 1.00 0.00 ? ? ? ? ? 28 TYR A CG 16 ATOM 34897 C CD1 . TYR A 1 28 ? -3.408 9.294 -6.117 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 16 ATOM 34898 C CD2 . TYR A 1 28 ? -3.723 11.196 -4.704 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 16 ATOM 34899 C CE1 . TYR A 1 28 ? -2.879 10.149 -7.149 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 16 ATOM 34900 C CE2 . TYR A 1 28 ? -3.195 12.050 -5.735 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 16 ATOM 34901 C CZ . TYR A 1 28 ? -2.799 11.485 -6.907 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 16 ATOM 34902 O OH . TYR A 1 28 ? -2.300 12.292 -7.881 1.00 0.00 ? ? ? ? ? 28 TYR A OH 16 ATOM 34903 H H . TYR A 1 28 ? -3.087 6.993 -2.588 1.00 0.00 ? ? ? ? ? 28 TYR A H 16 ATOM 34904 H HA . TYR A 1 28 ? -3.052 9.928 -2.368 1.00 0.00 ? ? ? ? ? 28 TYR A HA 16 ATOM 34905 H HB2 . TYR A 1 28 ? -4.367 7.897 -4.175 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 16 ATOM 34906 H HB3 . TYR A 1 28 ? -5.423 9.191 -3.643 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 16 ATOM 34907 H HD1 . TYR A 1 28 ? -3.483 8.220 -6.285 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 16 ATOM 34908 H HD2 . TYR A 1 28 ? -4.048 11.623 -3.755 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 16 ATOM 34909 H HE1 . TYR A 1 28 ? -2.551 9.735 -8.102 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 16 ATOM 34910 H HE2 . TYR A 1 28 ? -3.114 13.126 -5.580 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 16 ATOM 34911 H HH . TYR A 1 28 ? -2.997 12.455 -8.580 1.00 0.00 ? ? ? ? ? 28 TYR A HH 16 ATOM 34912 N N . PHE A 1 29 ? -4.694 9.916 -0.542 1.00 0.00 ? ? ? ? ? 29 PHE A N 16 ATOM 34913 C CA . PHE A 1 29 ? -5.596 9.922 0.597 1.00 0.00 ? ? ? ? ? 29 PHE A CA 16 ATOM 34914 C C . PHE A 1 29 ? -6.752 10.899 0.376 1.00 0.00 ? ? ? ? ? 29 PHE A C 16 ATOM 34915 O O . PHE A 1 29 ? -6.607 12.099 0.601 1.00 0.00 ? ? ? ? ? 29 PHE A O 16 ATOM 34916 C CB . PHE A 1 29 ? -4.783 10.379 1.810 1.00 0.00 ? ? ? ? ? 29 PHE A CB 16 ATOM 34917 C CG . PHE A 1 29 ? -3.693 9.392 2.236 1.00 0.00 ? ? ? ? ? 29 PHE A CG 16 ATOM 34918 C CD1 . PHE A 1 29 ? -3.760 8.789 3.453 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 16 ATOM 34919 C CD2 . PHE A 1 29 ? -2.658 9.119 1.398 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 16 ATOM 34920 C CE1 . PHE A 1 29 ? -2.749 7.874 3.848 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 16 ATOM 34921 C CE2 . PHE A 1 29 ? -1.647 8.204 1.793 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 16 ATOM 34922 C CZ . PHE A 1 29 ? -1.714 7.600 3.010 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 16 ATOM 34923 H H . PHE A 1 29 ? -4.161 10.754 -0.663 1.00 0.00 ? ? ? ? ? 29 PHE A H 16 ATOM 34924 H HA . PHE A 1 29 ? -5.991 8.911 0.701 1.00 0.00 ? ? ? ? ? 29 PHE A HA 16 ATOM 34925 H HB2 . PHE A 1 29 ? -4.320 11.339 1.583 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 16 ATOM 34926 H HB3 . PHE A 1 29 ? -5.460 10.541 2.648 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 16 ATOM 34927 H HD1 . PHE A 1 29 ? -4.590 9.008 4.125 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 16 ATOM 34928 H HD2 . PHE A 1 29 ? -2.604 9.602 0.422 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 16 ATOM 34929 H HE1 . PHE A 1 29 ? -2.803 7.390 4.824 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 16 ATOM 34930 H HE2 . PHE A 1 29 ? -0.817 7.985 1.121 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 16 ATOM 34931 H HZ . PHE A 1 29 ? -0.938 6.898 3.314 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 16 ATOM 34932 N N . GLY A 1 30 ? -7.875 10.347 -0.061 1.00 0.00 ? ? ? ? ? 30 GLY A N 16 ATOM 34933 C CA . GLY A 1 30 ? -9.056 11.155 -0.315 1.00 0.00 ? ? ? ? ? 30 GLY A CA 16 ATOM 34934 C C . GLY A 1 30 ? -10.302 10.514 0.301 1.00 0.00 ? ? ? ? ? 30 GLY A C 16 ATOM 34935 O O . GLY A 1 30 ? -10.238 9.403 0.825 1.00 0.00 ? ? ? ? ? 30 GLY A O 16 ATOM 34936 H H . GLY A 1 30 ? -7.985 9.370 -0.241 1.00 0.00 ? ? ? ? ? 30 GLY A H 16 ATOM 34937 H HA2 . GLY A 1 30 ? -8.914 12.153 0.099 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 16 ATOM 34938 H HA3 . GLY A 1 30 ? -9.197 11.273 -1.389 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 16 ATOM 34939 N N . SER A 1 31 ? -11.405 11.243 0.218 1.00 0.00 ? ? ? ? ? 31 SER A N 16 ATOM 34940 C CA . SER A 1 31 ? -12.663 10.759 0.761 1.00 0.00 ? ? ? ? ? 31 SER A CA 16 ATOM 34941 C C . SER A 1 31 ? -13.187 9.598 -0.087 1.00 0.00 ? ? ? ? ? 31 SER A C 16 ATOM 34942 O O . SER A 1 31 ? -13.081 9.622 -1.312 1.00 0.00 ? ? ? ? ? 31 SER A O 16 ATOM 34943 C CB . SER A 1 31 ? -13.703 11.880 0.825 1.00 0.00 ? ? ? ? ? 31 SER A CB 16 ATOM 34944 O OG . SER A 1 31 ? -13.389 12.842 1.829 1.00 0.00 ? ? ? ? ? 31 SER A OG 16 ATOM 34945 H H . SER A 1 31 ? -11.448 12.145 -0.210 1.00 0.00 ? ? ? ? ? 31 SER A H 16 ATOM 34946 H HA . SER A 1 31 ? -12.431 10.421 1.771 1.00 0.00 ? ? ? ? ? 31 SER A HA 16 ATOM 34947 H HB2 . SER A 1 31 ? -13.763 12.375 -0.144 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 16 ATOM 34948 H HB3 . SER A 1 31 ? -14.685 11.453 1.026 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 16 ATOM 34949 H HG . SER A 1 31 ? -12.640 12.507 2.401 1.00 0.00 ? ? ? ? ? 31 SER A HG 16 ATOM 34950 N N . ILE A 1 32 ? -13.741 8.609 0.599 1.00 0.00 ? ? ? ? ? 32 ILE A N 16 ATOM 34951 C CA . ILE A 1 32 ? -14.282 7.441 -0.075 1.00 0.00 ? ? ? ? ? 32 ILE A CA 16 ATOM 34952 C C . ILE A 1 32 ? -15.730 7.226 0.369 1.00 0.00 ? ? ? ? ? 32 ILE A C 16 ATOM 34953 O O . ILE A 1 32 ? -16.656 7.381 -0.426 1.00 0.00 ? ? ? ? ? 32 ILE A O 16 ATOM 34954 C CB . ILE A 1 32 ? -13.381 6.226 0.153 1.00 0.00 ? ? ? ? ? 32 ILE A CB 16 ATOM 34955 C CG1 . ILE A 1 32 ? -12.011 6.428 -0.498 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 16 ATOM 34956 C CG2 . ILE A 1 32 ? -14.061 4.942 -0.327 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 16 ATOM 34957 C CD1 . ILE A 1 32 ? -10.884 6.149 0.498 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 16 ATOM 34958 H H . ILE A 1 32 ? -13.823 8.598 1.596 1.00 0.00 ? ? ? ? ? 32 ILE A H 16 ATOM 34959 H HA . ILE A 1 32 ? -14.276 7.650 -1.145 1.00 0.00 ? ? ? ? ? 32 ILE A HA 16 ATOM 34960 H HB . ILE A 1 32 ? -13.215 6.121 1.226 1.00 0.00 ? ? ? ? ? 32 ILE A HB 16 ATOM 34961 H HG12 . ILE A 1 32 ? -11.913 5.766 -1.359 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 16 ATOM 34962 H HG13 . ILE A 1 32 ? -11.929 7.449 -0.871 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 16 ATOM 34963 H HG21 . ILE A 1 32 ? -14.294 4.311 0.531 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 16 ATOM 34964 H HG22 . ILE A 1 32 ? -14.981 5.193 -0.854 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 16 ATOM 34965 H HG23 . ILE A 1 32 ? -13.391 4.406 -1.000 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 16 ATOM 34966 H HD11 . ILE A 1 32 ? -10.641 7.065 1.036 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 16 ATOM 34967 H HD12 . ILE A 1 32 ? -11.205 5.386 1.206 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 16 ATOM 34968 H HD13 . ILE A 1 32 ? -10.003 5.799 -0.039 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 16 ATOM 34969 N N . GLU A 1 33 ? -15.880 6.871 1.636 1.00 0.00 ? ? ? ? ? 33 GLU A N 16 ATOM 34970 C CA . GLU A 1 33 ? -17.200 6.633 2.196 1.00 0.00 ? ? ? ? ? 33 GLU A CA 16 ATOM 34971 C C . GLU A 1 33 ? -17.120 6.532 3.720 1.00 0.00 ? ? ? ? ? 33 GLU A C 16 ATOM 34972 O O . GLU A 1 33 ? -17.720 7.337 4.431 1.00 0.00 ? ? ? ? ? 33 GLU A O 16 ATOM 34973 C CB . GLU A 1 33 ? -17.830 5.375 1.595 1.00 0.00 ? ? ? ? ? 33 GLU A CB 16 ATOM 34974 C CG . GLU A 1 33 ? -19.114 5.714 0.835 1.00 0.00 ? ? ? ? ? 33 GLU A CG 16 ATOM 34975 C CD . GLU A 1 33 ? -20.309 5.799 1.787 1.00 0.00 ? ? ? ? ? 33 GLU A CD 16 ATOM 34976 O OE1 . GLU A 1 33 ? -20.740 4.723 2.255 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 16 ATOM 34977 O OE2 . GLU A 1 33 ? -20.764 6.938 2.026 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 16 ATOM 34978 H H . GLU A 1 33 ? -15.121 6.747 2.276 1.00 0.00 ? ? ? ? ? 33 GLU A H 16 ATOM 34979 H HA . GLU A 1 33 ? -17.795 7.501 1.913 1.00 0.00 ? ? ? ? ? 33 GLU A HA 16 ATOM 34980 H HB2 . GLU A 1 33 ? -17.121 4.894 0.922 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 16 ATOM 34981 H HB3 . GLU A 1 33 ? -18.051 4.660 2.389 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 16 ATOM 34982 H HG2 . GLU A 1 33 ? -18.992 6.664 0.314 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 16 ATOM 34983 H HG3 . GLU A 1 33 ? -19.303 4.955 0.076 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 16 ATOM 34984 N N . SER A 1 34 ? -16.374 5.537 4.178 1.00 0.00 ? ? ? ? ? 34 SER A N 16 ATOM 34985 C CA . SER A 1 34 ? -16.208 5.321 5.605 1.00 0.00 ? ? ? ? ? 34 SER A CA 16 ATOM 34986 C C . SER A 1 34 ? -14.764 5.616 6.014 1.00 0.00 ? ? ? ? ? 34 SER A C 16 ATOM 34987 O O . SER A 1 34 ? -14.292 5.122 7.037 1.00 0.00 ? ? ? ? ? 34 SER A O 16 ATOM 34988 C CB . SER A 1 34 ? -16.588 3.891 5.993 1.00 0.00 ? ? ? ? ? 34 SER A CB 16 ATOM 34989 O OG . SER A 1 34 ? -17.470 3.858 7.112 1.00 0.00 ? ? ? ? ? 34 SER A OG 16 ATOM 34990 H H . SER A 1 34 ? -15.890 4.887 3.592 1.00 0.00 ? ? ? ? ? 34 SER A H 16 ATOM 34991 H HA . SER A 1 34 ? -16.892 6.021 6.084 1.00 0.00 ? ? ? ? ? 34 SER A HA 16 ATOM 34992 H HB2 . SER A 1 34 ? -17.062 3.398 5.144 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 16 ATOM 34993 H HB3 . SER A 1 34 ? -15.686 3.326 6.226 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 16 ATOM 34994 H HG . SER A 1 34 ? -17.451 4.736 7.589 1.00 0.00 ? ? ? ? ? 34 SER A HG 16 ATOM 34995 N N . GLY A 1 35 ? -14.102 6.419 5.194 1.00 0.00 ? ? ? ? ? 35 GLY A N 16 ATOM 34996 C CA . GLY A 1 35 ? -12.721 6.786 5.458 1.00 0.00 ? ? ? ? ? 35 GLY A CA 16 ATOM 34997 C C . GLY A 1 35 ? -12.454 8.239 5.059 1.00 0.00 ? ? ? ? ? 35 GLY A C 16 ATOM 34998 O O . GLY A 1 35 ? -12.805 8.658 3.958 1.00 0.00 ? ? ? ? ? 35 GLY A O 16 ATOM 34999 H H . GLY A 1 35 ? -14.494 6.816 4.364 1.00 0.00 ? ? ? ? ? 35 GLY A H 16 ATOM 35000 H HA2 . GLY A 1 35 ? -12.501 6.649 6.517 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 16 ATOM 35001 H HA3 . GLY A 1 35 ? -12.054 6.125 4.906 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 16 ATOM 35002 N N . GLU A 1 36 ? -11.834 8.966 5.977 1.00 0.00 ? ? ? ? ? 36 GLU A N 16 ATOM 35003 C CA . GLU A 1 36 ? -11.516 10.363 5.735 1.00 0.00 ? ? ? ? ? 36 GLU A CA 16 ATOM 35004 C C . GLU A 1 36 ? -10.085 10.498 5.210 1.00 0.00 ? ? ? ? ? 36 GLU A C 16 ATOM 35005 O O . GLU A 1 36 ? -9.130 10.455 5.984 1.00 0.00 ? ? ? ? ? 36 GLU A O 16 ATOM 35006 C CB . GLU A 1 36 ? -11.717 11.199 7.001 1.00 0.00 ? ? ? ? ? 36 GLU A CB 16 ATOM 35007 C CG . GLU A 1 36 ? -11.169 12.615 6.815 1.00 0.00 ? ? ? ? ? 36 GLU A CG 16 ATOM 35008 C CD . GLU A 1 36 ? -11.655 13.542 7.932 1.00 0.00 ? ? ? ? ? 36 GLU A CD 16 ATOM 35009 O OE1 . GLU A 1 36 ? -12.152 14.635 7.586 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 16 ATOM 35010 O OE2 . GLU A 1 36 ? -11.517 13.135 9.106 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 16 ATOM 35011 H H . GLU A 1 36 ? -11.552 8.617 6.871 1.00 0.00 ? ? ? ? ? 36 GLU A H 16 ATOM 35012 H HA . GLU A 1 36 ? -12.222 10.693 4.973 1.00 0.00 ? ? ? ? ? 36 GLU A HA 16 ATOM 35013 H HB2 . GLU A 1 36 ? -12.778 11.245 7.246 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 16 ATOM 35014 H HB3 . GLU A 1 36 ? -11.216 10.719 7.841 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 16 ATOM 35015 H HG2 . GLU A 1 36 ? -10.079 12.590 6.807 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 16 ATOM 35016 H HG3 . GLU A 1 36 ? -11.486 13.008 5.849 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 16 ATOM 35017 N N . LYS A 1 37 ? -9.982 10.658 3.899 1.00 0.00 ? ? ? ? ? 37 LYS A N 16 ATOM 35018 C CA . LYS A 1 37 ? -8.683 10.799 3.262 1.00 0.00 ? ? ? ? ? 37 LYS A CA 16 ATOM 35019 C C . LYS A 1 37 ? -7.761 9.675 3.739 1.00 0.00 ? ? ? ? ? 37 LYS A C 16 ATOM 35020 O O . LYS A 1 37 ? -6.976 9.864 4.667 1.00 0.00 ? ? ? ? ? 37 LYS A O 16 ATOM 35021 C CB . LYS A 1 37 ? -8.119 12.201 3.501 1.00 0.00 ? ? ? ? ? 37 LYS A CB 16 ATOM 35022 C CG . LYS A 1 37 ? -9.189 13.270 3.271 1.00 0.00 ? ? ? ? ? 37 LYS A CG 16 ATOM 35023 C CD . LYS A 1 37 ? -8.565 14.569 2.757 1.00 0.00 ? ? ? ? ? 37 LYS A CD 16 ATOM 35024 C CE . LYS A 1 37 ? -9.624 15.472 2.122 1.00 0.00 ? ? ? ? ? 37 LYS A CE 16 ATOM 35025 N NZ . LYS A 1 37 ? -9.428 15.550 0.657 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 16 ATOM 35026 H H . LYS A 1 37 ? -10.764 10.691 3.277 1.00 0.00 ? ? ? ? ? 37 LYS A H 16 ATOM 35027 H HA . LYS A 1 37 ? -8.833 10.691 2.188 1.00 0.00 ? ? ? ? ? 37 LYS A HA 16 ATOM 35028 H HB2 . LYS A 1 37 ? -7.739 12.276 4.520 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 16 ATOM 35029 H HB3 . LYS A 1 37 ? -7.275 12.376 2.834 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 16 ATOM 35030 H HG2 . LYS A 1 37 ? -9.923 12.905 2.551 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 16 ATOM 35031 H HG3 . LYS A 1 37 ? -9.723 13.461 4.201 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 16 ATOM 35032 H HD2 . LYS A 1 37 ? -8.081 15.094 3.580 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 16 ATOM 35033 H HD3 . LYS A 1 37 ? -7.791 14.340 2.025 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 16 ATOM 35034 H HE2 . LYS A 1 37 ? -10.619 15.085 2.341 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 16 ATOM 35035 H HE3 . LYS A 1 37 ? -9.567 16.470 2.556 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 16 ATOM 35036 H HZ1 . LYS A 1 37 ? -10.306 15.422 0.195 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 16 ATOM 35037 H HZ2 . LYS A 1 37 ? -9.053 16.446 0.418 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 16 ATOM 35038 H HZ3 . LYS A 1 37 ? -8.792 14.835 0.367 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 16 ATOM 35039 N N . LYS A 1 38 ? -7.887 8.531 3.083 1.00 0.00 ? ? ? ? ? 38 LYS A N 16 ATOM 35040 C CA . LYS A 1 38 ? -7.075 7.377 3.429 1.00 0.00 ? ? ? ? ? 38 LYS A CA 16 ATOM 35041 C C . LYS A 1 38 ? -6.829 6.538 2.173 1.00 0.00 ? ? ? ? ? 38 LYS A C 16 ATOM 35042 O O . LYS A 1 38 ? -7.532 6.687 1.175 1.00 0.00 ? ? ? ? ? 38 LYS A O 16 ATOM 35043 C CB . LYS A 1 38 ? -7.716 6.594 4.576 1.00 0.00 ? ? ? ? ? 38 LYS A CB 16 ATOM 35044 C CG . LYS A 1 38 ? -9.083 6.042 4.166 1.00 0.00 ? ? ? ? ? 38 LYS A CG 16 ATOM 35045 C CD . LYS A 1 38 ? -9.534 4.932 5.118 1.00 0.00 ? ? ? ? ? 38 LYS A CD 16 ATOM 35046 C CE . LYS A 1 38 ? -9.857 3.649 4.350 1.00 0.00 ? ? ? ? ? 38 LYS A CE 16 ATOM 35047 N NZ . LYS A 1 38 ? -11.282 3.630 3.950 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 16 ATOM 35048 H H . LYS A 1 38 ? -8.528 8.386 2.330 1.00 0.00 ? ? ? ? ? 38 LYS A H 16 ATOM 35049 H HA . LYS A 1 38 ? -6.115 7.749 3.789 1.00 0.00 ? ? ? ? ? 38 LYS A HA 16 ATOM 35050 H HB2 . LYS A 1 38 ? -7.062 5.774 4.872 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 16 ATOM 35051 H HB3 . LYS A 1 38 ? -7.828 7.242 5.445 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 16 ATOM 35052 H HG2 . LYS A 1 38 ? -9.819 6.846 4.165 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 16 ATOM 35053 H HG3 . LYS A 1 38 ? -9.032 5.655 3.148 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 16 ATOM 35054 H HD2 . LYS A 1 38 ? -8.750 4.734 5.849 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 16 ATOM 35055 H HD3 . LYS A 1 38 ? -10.412 5.259 5.673 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 16 ATOM 35056 H HE2 . LYS A 1 38 ? -9.224 3.578 3.465 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 16 ATOM 35057 H HE3 . LYS A 1 38 ? -9.636 2.781 4.970 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 16 ATOM 35058 H HZ1 . LYS A 1 38 ? -11.430 2.903 3.278 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 16 ATOM 35059 H HZ2 . LYS A 1 38 ? -11.852 3.461 4.754 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 16 ATOM 35060 H HZ3 . LYS A 1 38 ? -11.527 4.511 3.546 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 16 ATOM 35061 N N . THR A 1 39 ? -5.828 5.674 2.264 1.00 0.00 ? ? ? ? ? 39 THR A N 16 ATOM 35062 C CA . THR A 1 39 ? -5.481 4.810 1.148 1.00 0.00 ? ? ? ? ? 39 THR A CA 16 ATOM 35063 C C . THR A 1 39 ? -5.645 3.341 1.540 1.00 0.00 ? ? ? ? ? 39 THR A C 16 ATOM 35064 O O . THR A 1 39 ? -5.685 3.011 2.724 1.00 0.00 ? ? ? ? ? 39 THR A O 16 ATOM 35065 C CB . THR A 1 39 ? -4.062 5.165 0.700 1.00 0.00 ? ? ? ? ? 39 THR A CB 16 ATOM 35066 O OG1 . THR A 1 39 ? -3.755 4.185 -0.288 1.00 0.00 ? ? ? ? ? 39 THR A OG1 16 ATOM 35067 C CG2 . THR A 1 39 ? -3.024 4.926 1.798 1.00 0.00 ? ? ? ? ? 39 THR A CG2 16 ATOM 35068 H H . THR A 1 39 ? -5.261 5.559 3.080 1.00 0.00 ? ? ? ? ? 39 THR A H 16 ATOM 35069 H HA . THR A 1 39 ? -6.179 5.004 0.334 1.00 0.00 ? ? ? ? ? 39 THR A HA 16 ATOM 35070 H HB . THR A 1 39 ? -4.014 6.192 0.336 1.00 0.00 ? ? ? ? ? 39 THR A HB 16 ATOM 35071 H HG1 . THR A 1 39 ? -2.769 4.167 -0.456 1.00 0.00 ? ? ? ? ? 39 THR A HG1 16 ATOM 35072 H HG21 . THR A 1 39 ? -2.557 3.952 1.651 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 16 ATOM 35073 H HG22 . THR A 1 39 ? -2.262 5.704 1.754 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 16 ATOM 35074 H HG23 . THR A 1 39 ? -3.513 4.951 2.772 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 16 ATOM 35075 N N . LEU A 1 40 ? -5.735 2.497 0.522 1.00 0.00 ? ? ? ? ? 40 LEU A N 16 ATOM 35076 C CA . LEU A 1 40 ? -5.894 1.070 0.745 1.00 0.00 ? ? ? ? ? 40 LEU A CA 16 ATOM 35077 C C . LEU A 1 40 ? -4.900 0.307 -0.133 1.00 0.00 ? ? ? ? ? 40 LEU A C 16 ATOM 35078 O O . LEU A 1 40 ? -4.969 0.377 -1.359 1.00 0.00 ? ? ? ? ? 40 LEU A O 16 ATOM 35079 C CB . LEU A 1 40 ? -7.350 0.653 0.531 1.00 0.00 ? ? ? ? ? 40 LEU A CB 16 ATOM 35080 C CG . LEU A 1 40 ? -7.704 -0.781 0.932 1.00 0.00 ? ? ? ? ? 40 LEU A CG 16 ATOM 35081 C CD1 . LEU A 1 40 ? -6.732 -1.309 1.990 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 16 ATOM 35082 C CD2 . LEU A 1 40 ? -9.160 -0.878 1.392 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 16 ATOM 35083 H H . LEU A 1 40 ? -5.702 2.774 -0.438 1.00 0.00 ? ? ? ? ? 40 LEU A H 16 ATOM 35084 H HA . LEU A 1 40 ? -5.653 0.874 1.790 1.00 0.00 ? ? ? ? ? 40 LEU A HA 16 ATOM 35085 H HB2 . LEU A 1 40 ? -7.989 1.334 1.092 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 16 ATOM 35086 H HB3 . LEU A 1 40 ? -7.594 0.784 -0.524 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 16 ATOM 35087 H HG . LEU A 1 40 ? -7.600 -1.417 0.053 1.00 0.00 ? ? ? ? ? 40 LEU A HG 16 ATOM 35088 H HD11 . LEU A 1 40 ? -5.735 -1.392 1.558 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 16 ATOM 35089 H HD12 . LEU A 1 40 ? -6.706 -0.622 2.835 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 16 ATOM 35090 H HD13 . LEU A 1 40 ? -7.063 -2.290 2.329 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 16 ATOM 35091 H HD21 . LEU A 1 40 ? -9.810 -0.443 0.633 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 16 ATOM 35092 H HD22 . LEU A 1 40 ? -9.424 -1.925 1.540 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 16 ATOM 35093 H HD23 . LEU A 1 40 ? -9.282 -0.336 2.329 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 16 ATOM 35094 N N . ILE A 1 41 ? -3.999 -0.404 0.529 1.00 0.00 ? ? ? ? ? 41 ILE A N 16 ATOM 35095 C CA . ILE A 1 41 ? -2.992 -1.179 -0.176 1.00 0.00 ? ? ? ? ? 41 ILE A CA 16 ATOM 35096 C C . ILE A 1 41 ? -3.522 -2.594 -0.420 1.00 0.00 ? ? ? ? ? 41 ILE A C 16 ATOM 35097 O O . ILE A 1 41 ? -4.107 -3.204 0.474 1.00 0.00 ? ? ? ? ? 41 ILE A O 16 ATOM 35098 C CB . ILE A 1 41 ? -1.662 -1.142 0.578 1.00 0.00 ? ? ? ? ? 41 ILE A CB 16 ATOM 35099 C CG1 . ILE A 1 41 ? -1.293 0.291 0.969 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 16 ATOM 35100 C CG2 . ILE A 1 41 ? -0.554 -1.818 -0.231 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 16 ATOM 35101 C CD1 . ILE A 1 41 ? -0.034 0.316 1.838 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 16 ATOM 35102 H H . ILE A 1 41 ? -3.950 -0.456 1.526 1.00 0.00 ? ? ? ? ? 41 ILE A H 16 ATOM 35103 H HA . ILE A 1 41 ? -2.829 -0.700 -1.142 1.00 0.00 ? ? ? ? ? 41 ILE A HA 16 ATOM 35104 H HB . ILE A 1 41 ? -1.777 -1.708 1.502 1.00 0.00 ? ? ? ? ? 41 ILE A HB 16 ATOM 35105 H HG12 . ILE A 1 41 ? -1.131 0.886 0.070 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 16 ATOM 35106 H HG13 . ILE A 1 41 ? -2.121 0.749 1.510 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 16 ATOM 35107 H HG21 . ILE A 1 41 ? 0.045 -1.059 -0.734 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 16 ATOM 35108 H HG22 . ILE A 1 41 ? 0.083 -2.398 0.438 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 16 ATOM 35109 H HG23 . ILE A 1 41 ? -0.999 -2.481 -0.973 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 16 ATOM 35110 H HD11 . ILE A 1 41 ? -0.283 0.698 2.827 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 16 ATOM 35111 H HD12 . ILE A 1 41 ? 0.365 -0.695 1.928 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 16 ATOM 35112 H HD13 . ILE A 1 41 ? 0.714 0.961 1.376 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 16 ATOM 35113 N N . VAL A 1 42 ? -3.298 -3.074 -1.634 1.00 0.00 ? ? ? ? ? 42 VAL A N 16 ATOM 35114 C CA . VAL A 1 42 ? -3.745 -4.406 -2.006 1.00 0.00 ? ? ? ? ? 42 VAL A CA 16 ATOM 35115 C C . VAL A 1 42 ? -2.527 -5.303 -2.233 1.00 0.00 ? ? ? ? ? 42 VAL A C 16 ATOM 35116 O O . VAL A 1 42 ? -1.555 -4.889 -2.863 1.00 0.00 ? ? ? ? ? 42 VAL A O 16 ATOM 35117 C CB . VAL A 1 42 ? -4.665 -4.327 -3.226 1.00 0.00 ? ? ? ? ? 42 VAL A CB 16 ATOM 35118 C CG1 . VAL A 1 42 ? -5.627 -5.516 -3.265 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 16 ATOM 35119 C CG2 . VAL A 1 42 ? -5.431 -3.002 -3.250 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 16 ATOM 35120 H H . VAL A 1 42 ? -2.821 -2.572 -2.355 1.00 0.00 ? ? ? ? ? 42 VAL A H 16 ATOM 35121 H HA . VAL A 1 42 ? -4.323 -4.803 -1.172 1.00 0.00 ? ? ? ? ? 42 VAL A HA 16 ATOM 35122 H HB . VAL A 1 42 ? -4.042 -4.370 -4.119 1.00 0.00 ? ? ? ? ? 42 VAL A HB 16 ATOM 35123 H HG11 . VAL A 1 42 ? -5.086 -6.411 -3.571 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 16 ATOM 35124 H HG12 . VAL A 1 42 ? -6.054 -5.671 -2.274 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 16 ATOM 35125 H HG13 . VAL A 1 42 ? -6.427 -5.313 -3.977 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 16 ATOM 35126 H HG21 . VAL A 1 42 ? -4.758 -2.200 -3.554 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 16 ATOM 35127 H HG22 . VAL A 1 42 ? -6.256 -3.072 -3.959 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 16 ATOM 35128 H HG23 . VAL A 1 42 ? -5.823 -2.790 -2.256 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 16 ATOM 35129 N N . LEU A 1 43 ? -2.619 -6.516 -1.708 1.00 0.00 ? ? ? ? ? 43 LEU A N 16 ATOM 35130 C CA . LEU A 1 43 ? -1.537 -7.476 -1.845 1.00 0.00 ? ? ? ? ? 43 LEU A CA 16 ATOM 35131 C C . LEU A 1 43 ? -2.051 -8.715 -2.580 1.00 0.00 ? ? ? ? ? 43 LEU A C 16 ATOM 35132 O O . LEU A 1 43 ? -2.798 -9.511 -2.014 1.00 0.00 ? ? ? ? ? 43 LEU A O 16 ATOM 35133 C CB . LEU A 1 43 ? -0.916 -7.783 -0.481 1.00 0.00 ? ? ? ? ? 43 LEU A CB 16 ATOM 35134 C CG . LEU A 1 43 ? -0.419 -6.575 0.317 1.00 0.00 ? ? ? ? ? 43 LEU A CG 16 ATOM 35135 C CD1 . LEU A 1 43 ? -0.090 -6.968 1.758 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 16 ATOM 35136 C CD2 . LEU A 1 43 ? 0.769 -5.909 -0.381 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 16 ATOM 35137 H H . LEU A 1 43 ? -3.413 -6.845 -1.197 1.00 0.00 ? ? ? ? ? 43 LEU A H 16 ATOM 35138 H HA . LEU A 1 43 ? -0.763 -7.009 -2.454 1.00 0.00 ? ? ? ? ? 43 LEU A HA 16 ATOM 35139 H HB2 . LEU A 1 43 ? -1.655 -8.311 0.122 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 16 ATOM 35140 H HB3 . LEU A 1 43 ? -0.080 -8.465 -0.630 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 16 ATOM 35141 H HG . LEU A 1 43 ? -1.222 -5.839 0.359 1.00 0.00 ? ? ? ? ? 43 LEU A HG 16 ATOM 35142 H HD11 . LEU A 1 43 ? 0.563 -6.216 2.200 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 16 ATOM 35143 H HD12 . LEU A 1 43 ? -1.012 -7.034 2.336 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 16 ATOM 35144 H HD13 . LEU A 1 43 ? 0.413 -7.935 1.765 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 16 ATOM 35145 H HD21 . LEU A 1 43 ? 1.655 -6.533 -0.264 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 16 ATOM 35146 H HD22 . LEU A 1 43 ? 0.547 -5.789 -1.441 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 16 ATOM 35147 H HD23 . LEU A 1 43 ? 0.951 -4.931 0.065 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 16 ATOM 35148 N N . THR A 1 44 ? -1.629 -8.840 -3.830 1.00 0.00 ? ? ? ? ? 44 THR A N 16 ATOM 35149 C CA . THR A 1 44 ? -2.037 -9.969 -4.648 1.00 0.00 ? ? ? ? ? 44 THR A CA 16 ATOM 35150 C C . THR A 1 44 ? -0.973 -11.068 -4.610 1.00 0.00 ? ? ? ? ? 44 THR A C 16 ATOM 35151 O O . THR A 1 44 ? 0.107 -10.910 -5.178 1.00 0.00 ? ? ? ? ? 44 THR A O 16 ATOM 35152 C CB . THR A 1 44 ? -2.326 -9.451 -6.059 1.00 0.00 ? ? ? ? ? 44 THR A CB 16 ATOM 35153 O OG1 . THR A 1 44 ? -3.662 -8.962 -5.982 1.00 0.00 ? ? ? ? ? 44 THR A OG1 16 ATOM 35154 C CG2 . THR A 1 44 ? -2.400 -10.577 -7.092 1.00 0.00 ? ? ? ? ? 44 THR A CG2 16 ATOM 35155 H H . THR A 1 44 ? -1.021 -8.188 -4.283 1.00 0.00 ? ? ? ? ? 44 THR A H 16 ATOM 35156 H HA . THR A 1 44 ? -2.947 -10.391 -4.222 1.00 0.00 ? ? ? ? ? 44 THR A HA 16 ATOM 35157 H HB . THR A 1 44 ? -1.595 -8.699 -6.354 1.00 0.00 ? ? ? ? ? 44 THR A HB 16 ATOM 35158 H HG1 . THR A 1 44 ? -3.787 -8.206 -6.624 1.00 0.00 ? ? ? ? ? 44 THR A HG1 16 ATOM 35159 H HG21 . THR A 1 44 ? -3.393 -10.591 -7.543 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 16 ATOM 35160 H HG22 . THR A 1 44 ? -1.652 -10.410 -7.866 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 16 ATOM 35161 H HG23 . THR A 1 44 ? -2.210 -11.533 -6.603 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 16 ATOM 35162 N N . ASN A 1 45 ? -1.314 -12.156 -3.936 1.00 0.00 ? ? ? ? ? 45 ASN A N 16 ATOM 35163 C CA . ASN A 1 45 ? -0.402 -13.280 -3.817 1.00 0.00 ? ? ? ? ? 45 ASN A CA 16 ATOM 35164 C C . ASN A 1 45 ? -0.390 -14.063 -5.131 1.00 0.00 ? ? ? ? ? 45 ASN A C 16 ATOM 35165 O O . ASN A 1 45 ? -1.390 -14.675 -5.502 1.00 0.00 ? ? ? ? ? 45 ASN A O 16 ATOM 35166 C CB . ASN A 1 45 ? -0.843 -14.232 -2.703 1.00 0.00 ? ? ? ? ? 45 ASN A CB 16 ATOM 35167 C CG . ASN A 1 45 ? 0.183 -15.348 -2.498 1.00 0.00 ? ? ? ? ? 45 ASN A CG 16 ATOM 35168 O OD1 . ASN A 1 45 ? 0.965 -15.677 -3.375 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 16 ATOM 35169 N ND2 . ASN A 1 45 ? 0.136 -15.911 -1.294 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 16 ATOM 35170 H H . ASN A 1 45 ? -2.195 -12.276 -3.478 1.00 0.00 ? ? ? ? ? 45 ASN A H 16 ATOM 35171 H HA . ASN A 1 45 ? 0.568 -12.838 -3.586 1.00 0.00 ? ? ? ? ? 45 ASN A HA 16 ATOM 35172 H HB2 . ASN A 1 45 ? -0.971 -13.676 -1.774 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 16 ATOM 35173 H HB3 . ASN A 1 45 ? -1.812 -14.664 -2.952 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 16 ATOM 35174 H HD21 . ASN A 1 45 ? -0.530 -15.594 -0.619 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 16 ATOM 35175 H HD22 . ASN A 1 45 ? 0.768 -16.651 -1.063 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 16 ATOM 35176 N N . VAL A 1 46 ? 0.754 -14.019 -5.799 1.00 0.00 ? ? ? ? ? 46 VAL A N 16 ATOM 35177 C CA . VAL A 1 46 ? 0.909 -14.717 -7.064 1.00 0.00 ? ? ? ? ? 46 VAL A CA 16 ATOM 35178 C C . VAL A 1 46 ? 1.461 -16.120 -6.803 1.00 0.00 ? ? ? ? ? 46 VAL A C 16 ATOM 35179 O O . VAL A 1 46 ? 1.035 -17.086 -7.434 1.00 0.00 ? ? ? ? ? 46 VAL A O 16 ATOM 35180 C CB . VAL A 1 46 ? 1.787 -13.896 -8.010 1.00 0.00 ? ? ? ? ? 46 VAL A CB 16 ATOM 35181 C CG1 . VAL A 1 46 ? 1.027 -12.681 -8.547 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 16 ATOM 35182 C CG2 . VAL A 1 46 ? 3.086 -13.471 -7.323 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 16 ATOM 35183 H H . VAL A 1 46 ? 1.563 -13.519 -5.490 1.00 0.00 ? ? ? ? ? 46 VAL A H 16 ATOM 35184 H HA . VAL A 1 46 ? -0.080 -14.807 -7.513 1.00 0.00 ? ? ? ? ? 46 VAL A HA 16 ATOM 35185 H HB . VAL A 1 46 ? 2.048 -14.529 -8.858 1.00 0.00 ? ? ? ? ? 46 VAL A HB 16 ATOM 35186 H HG11 . VAL A 1 46 ? 0.008 -12.690 -8.161 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 16 ATOM 35187 H HG12 . VAL A 1 46 ? 1.529 -11.768 -8.226 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 16 ATOM 35188 H HG13 . VAL A 1 46 ? 1.003 -12.719 -9.636 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 16 ATOM 35189 H HG21 . VAL A 1 46 ? 2.880 -12.656 -6.629 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 16 ATOM 35190 H HG22 . VAL A 1 46 ? 3.501 -14.317 -6.776 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 16 ATOM 35191 H HG23 . VAL A 1 46 ? 3.802 -13.136 -8.074 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 16 ATOM 35192 N N . THR A 1 47 ? 2.401 -16.187 -5.871 1.00 0.00 ? ? ? ? ? 47 THR A N 16 ATOM 35193 C CA . THR A 1 47 ? 3.016 -17.456 -5.519 1.00 0.00 ? ? ? ? ? 47 THR A CA 16 ATOM 35194 C C . THR A 1 47 ? 1.942 -18.495 -5.189 1.00 0.00 ? ? ? ? ? 47 THR A C 16 ATOM 35195 O O . THR A 1 47 ? 0.821 -18.142 -4.827 1.00 0.00 ? ? ? ? ? 47 THR A O 16 ATOM 35196 C CB . THR A 1 47 ? 3.992 -17.205 -4.368 1.00 0.00 ? ? ? ? ? 47 THR A CB 16 ATOM 35197 O OG1 . THR A 1 47 ? 3.353 -16.203 -3.583 1.00 0.00 ? ? ? ? ? 47 THR A OG1 16 ATOM 35198 C CG2 . THR A 1 47 ? 5.289 -16.541 -4.835 1.00 0.00 ? ? ? ? ? 47 THR A CG2 16 ATOM 35199 H H . THR A 1 47 ? 2.742 -15.397 -5.363 1.00 0.00 ? ? ? ? ? 47 THR A H 16 ATOM 35200 H HA . THR A 1 47 ? 3.563 -17.825 -6.387 1.00 0.00 ? ? ? ? ? 47 THR A HA 16 ATOM 35201 H HB . THR A 1 47 ? 4.200 -18.127 -3.826 1.00 0.00 ? ? ? ? ? 47 THR A HB 16 ATOM 35202 H HG1 . THR A 1 47 ? 3.784 -15.315 -3.743 1.00 0.00 ? ? ? ? ? 47 THR A HG1 16 ATOM 35203 H HG21 . THR A 1 47 ? 5.777 -16.060 -3.987 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 16 ATOM 35204 H HG22 . THR A 1 47 ? 5.953 -17.296 -5.256 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 16 ATOM 35205 H HG23 . THR A 1 47 ? 5.061 -15.793 -5.595 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 16 ATOM 35206 N N . LYS A 1 48 ? 2.324 -19.757 -5.326 1.00 0.00 ? ? ? ? ? 48 LYS A N 16 ATOM 35207 C CA . LYS A 1 48 ? 1.408 -20.850 -5.047 1.00 0.00 ? ? ? ? ? 48 LYS A CA 16 ATOM 35208 C C . LYS A 1 48 ? 1.597 -21.311 -3.601 1.00 0.00 ? ? ? ? ? 48 LYS A C 16 ATOM 35209 O O . LYS A 1 48 ? 1.372 -22.478 -3.283 1.00 0.00 ? ? ? ? ? 48 LYS A O 16 ATOM 35210 C CB . LYS A 1 48 ? 1.580 -21.969 -6.076 1.00 0.00 ? ? ? ? ? 48 LYS A CB 16 ATOM 35211 C CG . LYS A 1 48 ? 0.243 -22.320 -6.733 1.00 0.00 ? ? ? ? ? 48 LYS A CG 16 ATOM 35212 C CD . LYS A 1 48 ? 0.054 -21.548 -8.040 1.00 0.00 ? ? ? ? ? 48 LYS A CD 16 ATOM 35213 C CE . LYS A 1 48 ? -1.392 -21.642 -8.529 1.00 0.00 ? ? ? ? ? 48 LYS A CE 16 ATOM 35214 N NZ . LYS A 1 48 ? -2.212 -20.563 -7.933 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 16 ATOM 35215 H H . LYS A 1 48 ? 3.238 -20.036 -5.621 1.00 0.00 ? ? ? ? ? 48 LYS A H 16 ATOM 35216 H HA . LYS A 1 48 ? 0.395 -20.463 -5.157 1.00 0.00 ? ? ? ? ? 48 LYS A HA 16 ATOM 35217 H HB2 . LYS A 1 48 ? 2.294 -21.659 -6.840 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 16 ATOM 35218 H HB3 . LYS A 1 48 ? 1.995 -22.852 -5.592 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 16 ATOM 35219 H HG2 . LYS A 1 48 ? 0.201 -23.391 -6.930 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 16 ATOM 35220 H HG3 . LYS A 1 48 ? -0.573 -22.089 -6.049 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 16 ATOM 35221 H HD2 . LYS A 1 48 ? 0.324 -20.502 -7.891 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 16 ATOM 35222 H HD3 . LYS A 1 48 ? 0.726 -21.945 -8.801 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 16 ATOM 35223 H HE2 . LYS A 1 48 ? -1.421 -21.570 -9.616 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 16 ATOM 35224 H HE3 . LYS A 1 48 ? -1.810 -22.613 -8.262 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 16 ATOM 35225 H HZ1 . LYS A 1 48 ? -1.912 -20.396 -6.994 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 16 ATOM 35226 H HZ2 . LYS A 1 48 ? -2.103 -19.726 -8.471 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 16 ATOM 35227 H HZ3 . LYS A 1 48 ? -3.174 -20.836 -7.932 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 16 ATOM 35228 N N . ASN A 1 49 ? 2.007 -20.371 -2.762 1.00 0.00 ? ? ? ? ? 49 ASN A N 16 ATOM 35229 C CA . ASN A 1 49 ? 2.229 -20.666 -1.357 1.00 0.00 ? ? ? ? ? 49 ASN A CA 16 ATOM 35230 C C . ASN A 1 49 ? 1.983 -19.402 -0.530 1.00 0.00 ? ? ? ? ? 49 ASN A C 16 ATOM 35231 O O . ASN A 1 49 ? 2.403 -18.312 -0.916 1.00 0.00 ? ? ? ? ? 49 ASN A O 16 ATOM 35232 C CB . ASN A 1 49 ? 3.669 -21.120 -1.110 1.00 0.00 ? ? ? ? ? 49 ASN A CB 16 ATOM 35233 C CG . ASN A 1 49 ? 4.132 -22.090 -2.199 1.00 0.00 ? ? ? ? ? 49 ASN A CG 16 ATOM 35234 O OD1 . ASN A 1 49 ? 3.676 -23.217 -2.298 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 16 ATOM 35235 N ND2 . ASN A 1 49 ? 5.062 -21.590 -3.008 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 16 ATOM 35236 H H . ASN A 1 49 ? 2.188 -19.424 -3.029 1.00 0.00 ? ? ? ? ? 49 ASN A H 16 ATOM 35237 H HA . ASN A 1 49 ? 1.526 -21.464 -1.118 1.00 0.00 ? ? ? ? ? 49 ASN A HA 16 ATOM 35238 H HB2 . ASN A 1 49 ? 4.328 -20.253 -1.085 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 16 ATOM 35239 H HB3 . ASN A 1 49 ? 3.739 -21.603 -0.135 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 16 ATOM 35240 H HD21 . ASN A 1 49 ? 5.393 -20.657 -2.872 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 16 ATOM 35241 H HD22 . ASN A 1 49 ? 5.429 -22.148 -3.752 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 16 ATOM 35242 N N . ILE A 1 50 ? 1.305 -19.590 0.592 1.00 0.00 ? ? ? ? ? 50 ILE A N 16 ATOM 35243 C CA . ILE A 1 50 ? 0.998 -18.479 1.477 1.00 0.00 ? ? ? ? ? 50 ILE A CA 16 ATOM 35244 C C . ILE A 1 50 ? 2.198 -17.531 1.532 1.00 0.00 ? ? ? ? ? 50 ILE A C 16 ATOM 35245 O O . ILE A 1 50 ? 3.344 -17.968 1.437 1.00 0.00 ? ? ? ? ? 50 ILE A O 16 ATOM 35246 C CB . ILE A 1 50 ? 0.557 -18.992 2.849 1.00 0.00 ? ? ? ? ? 50 ILE A CB 16 ATOM 35247 C CG1 . ILE A 1 50 ? -0.849 -19.591 2.784 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 16 ATOM 35248 C CG2 . ILE A 1 50 ? 0.663 -17.892 3.906 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 16 ATOM 35249 C CD1 . ILE A 1 50 ? -1.283 -20.121 4.152 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 16 ATOM 35250 H H . ILE A 1 50 ? 0.967 -20.480 0.899 1.00 0.00 ? ? ? ? ? 50 ILE A H 16 ATOM 35251 H HA . ILE A 1 50 ? 0.153 -17.942 1.047 1.00 0.00 ? ? ? ? ? 50 ILE A HA 16 ATOM 35252 H HB . ILE A 1 50 ? 1.234 -19.792 3.148 1.00 0.00 ? ? ? ? ? 50 ILE A HB 16 ATOM 35253 H HG12 . ILE A 1 50 ? -1.555 -18.834 2.443 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 16 ATOM 35254 H HG13 . ILE A 1 50 ? -0.871 -20.400 2.053 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 16 ATOM 35255 H HG21 . ILE A 1 50 ? 0.298 -16.952 3.491 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 16 ATOM 35256 H HG22 . ILE A 1 50 ? 0.063 -18.163 4.775 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 16 ATOM 35257 H HG23 . ILE A 1 50 ? 1.705 -17.775 4.206 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 16 ATOM 35258 H HD11 . ILE A 1 50 ? -1.562 -19.285 4.794 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 16 ATOM 35259 H HD12 . ILE A 1 50 ? -2.138 -20.786 4.030 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 16 ATOM 35260 H HD13 . ILE A 1 50 ? -0.459 -20.669 4.608 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 16 ATOM 35261 N N . VAL A 1 51 ? 1.893 -16.251 1.685 1.00 0.00 ? ? ? ? ? 51 VAL A N 16 ATOM 35262 C CA . VAL A 1 51 ? 2.932 -15.237 1.753 1.00 0.00 ? ? ? ? ? 51 VAL A CA 16 ATOM 35263 C C . VAL A 1 51 ? 2.577 -14.222 2.842 1.00 0.00 ? ? ? ? ? 51 VAL A C 16 ATOM 35264 O O . VAL A 1 51 ? 1.492 -13.642 2.824 1.00 0.00 ? ? ? ? ? 51 VAL A O 16 ATOM 35265 C CB . VAL A 1 51 ? 3.129 -14.596 0.378 1.00 0.00 ? ? ? ? ? 51 VAL A CB 16 ATOM 35266 C CG1 . VAL A 1 51 ? 3.967 -13.320 0.484 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 16 ATOM 35267 C CG2 . VAL A 1 51 ? 3.759 -15.586 -0.603 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 16 ATOM 35268 H H . VAL A 1 51 ? 0.959 -15.904 1.762 1.00 0.00 ? ? ? ? ? 51 VAL A H 16 ATOM 35269 H HA . VAL A 1 51 ? 3.861 -15.736 2.029 1.00 0.00 ? ? ? ? ? 51 VAL A HA 16 ATOM 35270 H HB . VAL A 1 51 ? 2.147 -14.321 -0.007 1.00 0.00 ? ? ? ? ? 51 VAL A HB 16 ATOM 35271 H HG11 . VAL A 1 51 ? 4.542 -13.186 -0.433 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 16 ATOM 35272 H HG12 . VAL A 1 51 ? 3.308 -12.463 0.627 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 16 ATOM 35273 H HG13 . VAL A 1 51 ? 4.647 -13.401 1.331 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 16 ATOM 35274 H HG21 . VAL A 1 51 ? 4.703 -15.183 -0.970 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 16 ATOM 35275 H HG22 . VAL A 1 51 ? 3.941 -16.534 -0.097 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 16 ATOM 35276 H HG23 . VAL A 1 51 ? 3.081 -15.746 -1.442 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 16 ATOM 35277 N N . ALA A 1 52 ? 3.512 -14.038 3.762 1.00 0.00 ? ? ? ? ? 52 ALA A N 16 ATOM 35278 C CA . ALA A 1 52 ? 3.311 -13.102 4.856 1.00 0.00 ? ? ? ? ? 52 ALA A CA 16 ATOM 35279 C C . ALA A 1 52 ? 3.633 -11.686 4.376 1.00 0.00 ? ? ? ? ? 52 ALA A C 16 ATOM 35280 O O . ALA A 1 52 ? 4.623 -11.474 3.677 1.00 0.00 ? ? ? ? ? 52 ALA A O 16 ATOM 35281 C CB . ALA A 1 52 ? 4.170 -13.522 6.051 1.00 0.00 ? ? ? ? ? 52 ALA A CB 16 ATOM 35282 H H . ALA A 1 52 ? 4.392 -14.513 3.769 1.00 0.00 ? ? ? ? ? 52 ALA A H 16 ATOM 35283 H HA . ALA A 1 52 ? 2.261 -13.149 5.144 1.00 0.00 ? ? ? ? ? 52 ALA A HA 16 ATOM 35284 H HB1 . ALA A 1 52 ? 4.419 -12.643 6.646 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 16 ATOM 35285 H HB2 . ALA A 1 52 ? 3.615 -14.232 6.665 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 16 ATOM 35286 H HB3 . ALA A 1 52 ? 5.086 -13.990 5.693 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 16 ATOM 35287 N N . PHE A 1 53 ? 2.779 -10.753 4.770 1.00 0.00 ? ? ? ? ? 53 PHE A N 16 ATOM 35288 C CA . PHE A 1 53 ? 2.960 -9.363 4.388 1.00 0.00 ? ? ? ? ? 53 PHE A CA 16 ATOM 35289 C C . PHE A 1 53 ? 2.952 -8.451 5.617 1.00 0.00 ? ? ? ? ? 53 PHE A C 16 ATOM 35290 O O . PHE A 1 53 ? 2.494 -8.850 6.687 1.00 0.00 ? ? ? ? ? 53 PHE A O 16 ATOM 35291 C CB . PHE A 1 53 ? 1.784 -8.990 3.483 1.00 0.00 ? ? ? ? ? 53 PHE A CB 16 ATOM 35292 C CG . PHE A 1 53 ? 0.437 -8.931 4.206 1.00 0.00 ? ? ? ? ? 53 PHE A CG 16 ATOM 35293 C CD1 . PHE A 1 53 ? 0.127 -7.856 4.979 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 16 ATOM 35294 C CD2 . PHE A 1 53 ? -0.450 -9.954 4.077 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 16 ATOM 35295 C CE1 . PHE A 1 53 ? -1.124 -7.801 5.650 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 16 ATOM 35296 C CE2 . PHE A 1 53 ? -1.700 -9.899 4.748 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 16 ATOM 35297 C CZ . PHE A 1 53 ? -2.010 -8.824 5.520 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 16 ATOM 35298 H H . PHE A 1 53 ? 1.977 -10.934 5.339 1.00 0.00 ? ? ? ? ? 53 PHE A H 16 ATOM 35299 H HA . PHE A 1 53 ? 3.927 -9.288 3.890 1.00 0.00 ? ? ? ? ? 53 PHE A HA 16 ATOM 35300 H HB2 . PHE A 1 53 ? 1.983 -8.021 3.027 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 16 ATOM 35301 H HB3 . PHE A 1 53 ? 1.719 -9.716 2.673 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 16 ATOM 35302 H HD1 . PHE A 1 53 ? 0.837 -7.036 5.082 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 16 ATOM 35303 H HD2 . PHE A 1 53 ? -0.200 -10.816 3.458 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 16 ATOM 35304 H HE1 . PHE A 1 53 ? -1.373 -6.939 6.268 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 16 ATOM 35305 H HE2 . PHE A 1 53 ? -2.410 -10.719 4.644 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 16 ATOM 35306 H HZ . PHE A 1 53 ? -2.970 -8.782 6.035 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 16 ATOM 35307 N N . LYS A 1 54 ? 3.462 -7.244 5.423 1.00 0.00 ? ? ? ? ? 54 LYS A N 16 ATOM 35308 C CA . LYS A 1 54 ? 3.519 -6.273 6.502 1.00 0.00 ? ? ? ? ? 54 LYS A CA 16 ATOM 35309 C C . LYS A 1 54 ? 3.548 -4.862 5.911 1.00 0.00 ? ? ? ? ? 54 LYS A C 16 ATOM 35310 O O . LYS A 1 54 ? 3.955 -4.673 4.766 1.00 0.00 ? ? ? ? ? 54 LYS A O 16 ATOM 35311 C CB . LYS A 1 54 ? 4.695 -6.574 7.433 1.00 0.00 ? ? ? ? ? 54 LYS A CB 16 ATOM 35312 C CG . LYS A 1 54 ? 4.453 -7.862 8.223 1.00 0.00 ? ? ? ? ? 54 LYS A CG 16 ATOM 35313 C CD . LYS A 1 54 ? 5.389 -7.948 9.430 1.00 0.00 ? ? ? ? ? 54 LYS A CD 16 ATOM 35314 C CE . LYS A 1 54 ? 4.663 -8.529 10.646 1.00 0.00 ? ? ? ? ? 54 LYS A CE 16 ATOM 35315 N NZ . LYS A 1 54 ? 5.397 -8.207 11.890 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 16 ATOM 35316 H H . LYS A 1 54 ? 3.832 -6.928 4.549 1.00 0.00 ? ? ? ? ? 54 LYS A H 16 ATOM 35317 H HA . LYS A 1 54 ? 2.607 -6.383 7.089 1.00 0.00 ? ? ? ? ? 54 LYS A HA 16 ATOM 35318 H HB2 . LYS A 1 54 ? 5.611 -6.668 6.849 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 16 ATOM 35319 H HB3 . LYS A 1 54 ? 4.841 -5.742 8.122 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 16 ATOM 35320 H HG2 . LYS A 1 54 ? 3.417 -7.897 8.559 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 16 ATOM 35321 H HG3 . LYS A 1 54 ? 4.608 -8.725 7.576 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 16 ATOM 35322 H HD2 . LYS A 1 54 ? 6.249 -8.571 9.184 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 16 ATOM 35323 H HD3 . LYS A 1 54 ? 5.772 -6.956 9.670 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 16 ATOM 35324 H HE2 . LYS A 1 54 ? 3.652 -8.126 10.699 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 16 ATOM 35325 H HE3 . LYS A 1 54 ? 4.572 -9.609 10.540 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 16 ATOM 35326 H HZ1 . LYS A 1 54 ? 5.094 -8.815 12.623 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 16 ATOM 35327 H HZ2 . LYS A 1 54 ? 6.378 -8.329 11.740 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 16 ATOM 35328 H HZ3 . LYS A 1 54 ? 5.216 -7.258 12.148 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 16 ATOM 35329 N N . VAL A 1 55 ? 3.111 -3.907 6.720 1.00 0.00 ? ? ? ? ? 55 VAL A N 16 ATOM 35330 C CA . VAL A 1 55 ? 3.082 -2.519 6.291 1.00 0.00 ? ? ? ? ? 55 VAL A CA 16 ATOM 35331 C C . VAL A 1 55 ? 3.583 -1.628 7.429 1.00 0.00 ? ? ? ? ? 55 VAL A C 16 ATOM 35332 O O . VAL A 1 55 ? 3.018 -1.633 8.522 1.00 0.00 ? ? ? ? ? 55 VAL A O 16 ATOM 35333 C CB . VAL A 1 55 ? 1.675 -2.148 5.816 1.00 0.00 ? ? ? ? ? 55 VAL A CB 16 ATOM 35334 C CG1 . VAL A 1 55 ? 1.662 -0.757 5.179 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 16 ATOM 35335 C CG2 . VAL A 1 55 ? 1.127 -3.199 4.850 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 16 ATOM 35336 H H . VAL A 1 55 ? 2.782 -4.070 7.650 1.00 0.00 ? ? ? ? ? 55 VAL A H 16 ATOM 35337 H HA . VAL A 1 55 ? 3.761 -2.422 5.444 1.00 0.00 ? ? ? ? ? 55 VAL A HA 16 ATOM 35338 H HB . VAL A 1 55 ? 1.023 -2.122 6.689 1.00 0.00 ? ? ? ? ? 55 VAL A HB 16 ATOM 35339 H HG11 . VAL A 1 55 ? 0.674 -0.557 4.764 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 16 ATOM 35340 H HG12 . VAL A 1 55 ? 1.897 -0.008 5.935 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 16 ATOM 35341 H HG13 . VAL A 1 55 ? 2.405 -0.715 4.383 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 16 ATOM 35342 H HG21 . VAL A 1 55 ? 0.616 -2.703 4.025 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 16 ATOM 35343 H HG22 . VAL A 1 55 ? 1.950 -3.798 4.460 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 16 ATOM 35344 H HG23 . VAL A 1 55 ? 0.425 -3.846 5.377 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 16 ATOM 35345 N N . ARG A 1 56 ? 4.639 -0.884 7.134 1.00 0.00 ? ? ? ? ? 56 ARG A N 16 ATOM 35346 C CA . ARG A 1 56 ? 5.223 0.010 8.119 1.00 0.00 ? ? ? ? ? 56 ARG A CA 16 ATOM 35347 C C . ARG A 1 56 ? 5.553 1.361 7.480 1.00 0.00 ? ? ? ? ? 56 ARG A C 16 ATOM 35348 O O . ARG A 1 56 ? 5.441 1.521 6.265 1.00 0.00 ? ? ? ? ? 56 ARG A O 16 ATOM 35349 C CB . ARG A 1 56 ? 6.498 -0.587 8.718 1.00 0.00 ? ? ? ? ? 56 ARG A CB 16 ATOM 35350 C CG . ARG A 1 56 ? 7.595 -0.714 7.659 1.00 0.00 ? ? ? ? ? 56 ARG A CG 16 ATOM 35351 C CD . ARG A 1 56 ? 8.528 0.499 7.689 1.00 0.00 ? ? ? ? ? 56 ARG A CD 16 ATOM 35352 N NE . ARG A 1 56 ? 9.823 0.156 7.060 1.00 0.00 ? ? ? ? ? 56 ARG A NE 16 ATOM 35353 C CZ . ARG A 1 56 ? 10.881 0.978 7.024 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 16 ATOM 35354 N NH1 . ARG A 1 56 ? 10.804 2.194 7.581 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 16 ATOM 35355 N NH2 . ARG A 1 56 ? 12.016 0.582 6.432 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 16 ATOM 35356 H H . ARG A 1 56 ? 5.093 -0.886 6.243 1.00 0.00 ? ? ? ? ? 56 ARG A H 16 ATOM 35357 H HA . ARG A 1 56 ? 4.458 0.117 8.888 1.00 0.00 ? ? ? ? ? 56 ARG A HA 16 ATOM 35358 H HB2 . ARG A 1 56 ? 6.848 0.041 9.537 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 16 ATOM 35359 H HB3 . ARG A 1 56 ? 6.280 -1.568 9.140 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 16 ATOM 35360 H HG2 . ARG A 1 56 ? 8.170 -1.623 7.832 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 16 ATOM 35361 H HG3 . ARG A 1 56 ? 7.143 -0.805 6.671 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 16 ATOM 35362 H HD2 . ARG A 1 56 ? 8.068 1.335 7.162 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 16 ATOM 35363 H HD3 . ARG A 1 56 ? 8.688 0.820 8.718 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 16 ATOM 35364 H HE . ARG A 1 56 ? 9.914 -0.744 6.635 1.00 0.00 ? ? ? ? ? 56 ARG A HE 16 ATOM 35365 H HH11 . ARG A 1 56 ? 9.957 2.489 8.023 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 16 ATOM 35366 H HH12 . ARG A 1 56 ? 11.594 2.807 7.554 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 16 ATOM 35367 H HH21 . ARG A 1 56 ? 12.074 -0.325 6.016 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 16 ATOM 35368 H HH22 . ARG A 1 56 ? 12.806 1.195 6.405 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 16 ATOM 35369 N N . THR A 1 57 ? 5.954 2.298 8.326 1.00 0.00 ? ? ? ? ? 57 THR A N 16 ATOM 35370 C CA . THR A 1 57 ? 6.301 3.629 7.859 1.00 0.00 ? ? ? ? ? 57 THR A CA 16 ATOM 35371 C C . THR A 1 57 ? 7.203 4.332 8.875 1.00 0.00 ? ? ? ? ? 57 THR A C 16 ATOM 35372 O O . THR A 1 57 ? 7.383 3.848 9.991 1.00 0.00 ? ? ? ? ? 57 THR A O 16 ATOM 35373 C CB . THR A 1 57 ? 5.001 4.385 7.577 1.00 0.00 ? ? ? ? ? 57 THR A CB 16 ATOM 35374 O OG1 . THR A 1 57 ? 5.387 5.757 7.586 1.00 0.00 ? ? ? ? ? 57 THR A OG1 16 ATOM 35375 C CG2 . THR A 1 57 ? 3.997 4.273 8.726 1.00 0.00 ? ? ? ? ? 57 THR A CG2 16 ATOM 35376 H H . THR A 1 57 ? 6.042 2.160 9.313 1.00 0.00 ? ? ? ? ? 57 THR A H 16 ATOM 35377 H HA . THR A 1 57 ? 6.873 3.532 6.937 1.00 0.00 ? ? ? ? ? 57 THR A HA 16 ATOM 35378 H HB . THR A 1 57 ? 4.556 4.056 6.638 1.00 0.00 ? ? ? ? ? 57 THR A HB 16 ATOM 35379 H HG1 . THR A 1 57 ? 5.611 6.055 6.658 1.00 0.00 ? ? ? ? ? 57 THR A HG1 16 ATOM 35380 H HG21 . THR A 1 57 ? 3.553 3.278 8.726 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 16 ATOM 35381 H HG22 . THR A 1 57 ? 4.509 4.443 9.673 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 16 ATOM 35382 H HG23 . THR A 1 57 ? 3.213 5.020 8.598 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 16 ATOM 35383 N N . THR A 1 58 ? 7.748 5.464 8.452 1.00 0.00 ? ? ? ? ? 58 THR A N 16 ATOM 35384 C CA . THR A 1 58 ? 8.627 6.238 9.310 1.00 0.00 ? ? ? ? ? 58 THR A CA 16 ATOM 35385 C C . THR A 1 58 ? 7.822 6.935 10.409 1.00 0.00 ? ? ? ? ? 58 THR A C 16 ATOM 35386 O O . THR A 1 58 ? 8.391 7.603 11.271 1.00 0.00 ? ? ? ? ? 58 THR A O 16 ATOM 35387 C CB . THR A 1 58 ? 9.417 7.207 8.428 1.00 0.00 ? ? ? ? ? 58 THR A CB 16 ATOM 35388 O OG1 . THR A 1 58 ? 8.416 8.030 7.835 1.00 0.00 ? ? ? ? ? 58 THR A OG1 16 ATOM 35389 C CG2 . THR A 1 58 ? 10.078 6.509 7.238 1.00 0.00 ? ? ? ? ? 58 THR A CG2 16 ATOM 35390 H H . THR A 1 58 ? 7.596 5.851 7.542 1.00 0.00 ? ? ? ? ? 58 THR A H 16 ATOM 35391 H HA . THR A 1 58 ? 9.316 5.553 9.804 1.00 0.00 ? ? ? ? ? 58 THR A HA 16 ATOM 35392 H HB . THR A 1 58 ? 10.152 7.758 9.015 1.00 0.00 ? ? ? ? ? 58 THR A HB 16 ATOM 35393 H HG1 . THR A 1 58 ? 7.951 8.566 8.540 1.00 0.00 ? ? ? ? ? 58 THR A HG1 16 ATOM 35394 H HG21 . THR A 1 58 ? 9.611 6.847 6.313 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 16 ATOM 35395 H HG22 . THR A 1 58 ? 11.141 6.753 7.219 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 16 ATOM 35396 H HG23 . THR A 1 58 ? 9.954 5.431 7.334 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 16 ATOM 35397 N N . ALA A 1 59 ? 6.511 6.756 10.342 1.00 0.00 ? ? ? ? ? 59 ALA A N 16 ATOM 35398 C CA . ALA A 1 59 ? 5.622 7.359 11.320 1.00 0.00 ? ? ? ? ? 59 ALA A CA 16 ATOM 35399 C C . ALA A 1 59 ? 4.400 6.460 11.515 1.00 0.00 ? ? ? ? ? 59 ALA A C 16 ATOM 35400 O O . ALA A 1 59 ? 3.317 6.763 11.016 1.00 0.00 ? ? ? ? ? 59 ALA A O 16 ATOM 35401 C CB . ALA A 1 59 ? 5.242 8.769 10.864 1.00 0.00 ? ? ? ? ? 59 ALA A CB 16 ATOM 35402 H H . ALA A 1 59 ? 6.057 6.211 9.637 1.00 0.00 ? ? ? ? ? 59 ALA A H 16 ATOM 35403 H HA . ALA A 1 59 ? 6.165 7.430 12.263 1.00 0.00 ? ? ? ? ? 59 ALA A HA 16 ATOM 35404 H HB1 . ALA A 1 59 ? 5.699 8.973 9.895 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 16 ATOM 35405 H HB2 . ALA A 1 59 ? 4.158 8.843 10.777 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 16 ATOM 35406 H HB3 . ALA A 1 59 ? 5.599 9.496 11.593 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 16 ATOM 35407 N N . PRO A 1 60 ? 4.620 5.344 12.260 1.00 0.00 ? ? ? ? ? 60 PRO A N 16 ATOM 35408 C CA . PRO A 1 60 ? 3.549 4.399 12.526 1.00 0.00 ? ? ? ? ? 60 PRO A CA 16 ATOM 35409 C C . PRO A 1 60 ? 2.580 4.949 13.575 1.00 0.00 ? ? ? ? ? 60 PRO A C 16 ATOM 35410 O O . PRO A 1 60 ? 1.475 4.434 13.735 1.00 0.00 ? ? ? ? ? 60 PRO A O 16 ATOM 35411 C CB . PRO A 1 60 ? 4.250 3.127 12.975 1.00 0.00 ? ? ? ? ? 60 PRO A CB 16 ATOM 35412 C CG . PRO A 1 60 ? 5.651 3.546 13.389 1.00 0.00 ? ? ? ? ? 60 PRO A CG 16 ATOM 35413 C CD . PRO A 1 60 ? 5.890 4.953 12.866 1.00 0.00 ? ? ? ? ? 60 PRO A CD 16 ATOM 35414 H HA . PRO A 1 60 ? 3.004 4.250 11.701 1.00 0.00 ? ? ? ? ? 60 PRO A HA 16 ATOM 35415 H HB2 . PRO A 1 60 ? 3.720 2.661 13.806 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 16 ATOM 35416 H HB3 . PRO A 1 60 ? 4.283 2.394 12.169 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 16 ATOM 35417 H HG2 . PRO A 1 60 ? 5.753 3.520 14.473 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 16 ATOM 35418 H HG3 . PRO A 1 60 ? 6.391 2.857 12.982 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 16 ATOM 35419 H HD2 . PRO A 1 60 ? 6.170 5.633 13.671 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 16 ATOM 35420 H HD3 . PRO A 1 60 ? 6.699 4.973 12.136 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 16 ATOM 35421 N N . GLU A 1 61 ? 3.030 5.989 14.261 1.00 0.00 ? ? ? ? ? 61 GLU A N 16 ATOM 35422 C CA . GLU A 1 61 ? 2.217 6.616 15.290 1.00 0.00 ? ? ? ? ? 61 GLU A CA 16 ATOM 35423 C C . GLU A 1 61 ? 1.420 7.781 14.700 1.00 0.00 ? ? ? ? ? 61 GLU A C 16 ATOM 35424 O O . GLU A 1 61 ? 0.899 8.617 15.437 1.00 0.00 ? ? ? ? ? 61 GLU A O 16 ATOM 35425 C CB . GLU A 1 61 ? 3.080 7.081 16.464 1.00 0.00 ? ? ? ? ? 61 GLU A CB 16 ATOM 35426 C CG . GLU A 1 61 ? 4.050 8.181 16.029 1.00 0.00 ? ? ? ? ? 61 GLU A CG 16 ATOM 35427 C CD . GLU A 1 61 ? 4.838 8.721 17.225 1.00 0.00 ? ? ? ? ? 61 GLU A CD 16 ATOM 35428 O OE1 . GLU A 1 61 ? 6.079 8.571 17.201 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 16 ATOM 35429 O OE2 . GLU A 1 61 ? 4.182 9.271 18.135 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 16 ATOM 35430 H H . GLU A 1 61 ? 3.930 6.403 14.125 1.00 0.00 ? ? ? ? ? 61 GLU A H 16 ATOM 35431 H HA . GLU A 1 61 ? 1.535 5.838 15.634 1.00 0.00 ? ? ? ? ? 61 GLU A HA 16 ATOM 35432 H HB2 . GLU A 1 61 ? 2.441 7.450 17.266 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 16 ATOM 35433 H HB3 . GLU A 1 61 ? 3.640 6.236 16.866 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 16 ATOM 35434 H HG2 . GLU A 1 61 ? 4.739 7.789 15.282 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 16 ATOM 35435 H HG3 . GLU A 1 61 ? 3.496 8.993 15.558 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 16 ATOM 35436 N N . LYS A 1 62 ? 1.350 7.799 13.377 1.00 0.00 ? ? ? ? ? 62 LYS A N 16 ATOM 35437 C CA . LYS A 1 62 ? 0.625 8.847 12.680 1.00 0.00 ? ? ? ? ? 62 LYS A CA 16 ATOM 35438 C C . LYS A 1 62 ? -0.363 8.213 11.699 1.00 0.00 ? ? ? ? ? 62 LYS A C 16 ATOM 35439 O O . LYS A 1 62 ? -1.524 8.616 11.634 1.00 0.00 ? ? ? ? ? 62 LYS A O 16 ATOM 35440 C CB . LYS A 1 62 ? 1.600 9.827 12.024 1.00 0.00 ? ? ? ? ? 62 LYS A CB 16 ATOM 35441 C CG . LYS A 1 62 ? 2.408 10.586 13.078 1.00 0.00 ? ? ? ? ? 62 LYS A CG 16 ATOM 35442 C CD . LYS A 1 62 ? 3.784 10.979 12.536 1.00 0.00 ? ? ? ? ? 62 LYS A CD 16 ATOM 35443 C CE . LYS A 1 62 ? 4.005 12.489 12.647 1.00 0.00 ? ? ? ? ? 62 LYS A CE 16 ATOM 35444 N NZ . LYS A 1 62 ? 3.810 12.940 14.043 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 16 ATOM 35445 H H . LYS A 1 62 ? 1.776 7.115 12.785 1.00 0.00 ? ? ? ? ? 62 LYS A H 16 ATOM 35446 H HA . LYS A 1 62 ? 0.060 9.406 13.427 1.00 0.00 ? ? ? ? ? 62 LYS A HA 16 ATOM 35447 H HB2 . LYS A 1 62 ? 2.276 9.285 11.362 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 16 ATOM 35448 H HB3 . LYS A 1 62 ? 1.048 10.535 11.405 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 16 ATOM 35449 H HG2 . LYS A 1 62 ? 1.865 11.479 13.385 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 16 ATOM 35450 H HG3 . LYS A 1 62 ? 2.527 9.965 13.966 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 16 ATOM 35451 H HD2 . LYS A 1 62 ? 4.561 10.452 13.090 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 16 ATOM 35452 H HD3 . LYS A 1 62 ? 3.870 10.671 11.494 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 16 ATOM 35453 H HE2 . LYS A 1 62 ? 5.013 12.740 12.315 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 16 ATOM 35454 H HE3 . LYS A 1 62 ? 3.312 13.014 11.989 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 16 ATOM 35455 H HZ1 . LYS A 1 62 ? 2.833 12.947 14.258 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 16 ATOM 35456 H HZ2 . LYS A 1 62 ? 4.283 12.316 14.665 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 16 ATOM 35457 H HZ3 . LYS A 1 62 ? 4.182 13.862 14.150 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 16 ATOM 35458 N N . TYR A 1 63 ? 0.133 7.232 10.960 1.00 0.00 ? ? ? ? ? 63 TYR A N 16 ATOM 35459 C CA . TYR A 1 63 ? -0.692 6.538 9.986 1.00 0.00 ? ? ? ? ? 63 TYR A CA 16 ATOM 35460 C C . TYR A 1 63 ? -1.145 5.178 10.520 1.00 0.00 ? ? ? ? ? 63 TYR A C 16 ATOM 35461 O O . TYR A 1 63 ? -0.321 4.298 10.765 1.00 0.00 ? ? ? ? ? 63 TYR A O 16 ATOM 35462 C CB . TYR A 1 63 ? 0.196 6.321 8.760 1.00 0.00 ? ? ? ? ? 63 TYR A CB 16 ATOM 35463 C CG . TYR A 1 63 ? 0.779 7.610 8.177 1.00 0.00 ? ? ? ? ? 63 TYR A CG 16 ATOM 35464 C CD1 . TYR A 1 63 ? 2.145 7.808 8.168 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 16 ATOM 35465 C CD2 . TYR A 1 63 ? -0.061 8.575 7.660 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 16 ATOM 35466 C CE1 . TYR A 1 63 ? 2.693 9.021 7.620 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 16 ATOM 35467 C CE2 . TYR A 1 63 ? 0.487 9.788 7.111 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 16 ATOM 35468 C CZ . TYR A 1 63 ? 1.837 9.952 7.118 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 16 ATOM 35469 O OH . TYR A 1 63 ? 2.355 11.098 6.601 1.00 0.00 ? ? ? ? ? 63 TYR A OH 16 ATOM 35470 H H . TYR A 1 63 ? 1.078 6.910 11.019 1.00 0.00 ? ? ? ? ? 63 TYR A H 16 ATOM 35471 H HA . TYR A 1 63 ? -1.570 7.153 9.789 1.00 0.00 ? ? ? ? ? 63 TYR A HA 16 ATOM 35472 H HB2 . TYR A 1 63 ? 1.015 5.654 9.030 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 16 ATOM 35473 H HB3 . TYR A 1 63 ? -0.384 5.815 7.988 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 16 ATOM 35474 H HD1 . TYR A 1 63 ? 2.809 7.046 8.577 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 16 ATOM 35475 H HD2 . TYR A 1 63 ? -1.140 8.418 7.667 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 16 ATOM 35476 H HE1 . TYR A 1 63 ? 3.770 9.191 7.607 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 16 ATOM 35477 H HE2 . TYR A 1 63 ? -0.166 10.558 6.700 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 16 ATOM 35478 H HH . TYR A 1 63 ? 2.165 11.146 5.620 1.00 0.00 ? ? ? ? ? 63 TYR A HH 16 ATOM 35479 N N . ARG A 1 64 ? -2.453 5.048 10.685 1.00 0.00 ? ? ? ? ? 64 ARG A N 16 ATOM 35480 C CA . ARG A 1 64 ? -3.025 3.810 11.186 1.00 0.00 ? ? ? ? ? 64 ARG A CA 16 ATOM 35481 C C . ARG A 1 64 ? -3.148 2.787 10.055 1.00 0.00 ? ? ? ? ? 64 ARG A C 16 ATOM 35482 O O . ARG A 1 64 ? -4.088 2.841 9.263 1.00 0.00 ? ? ? ? ? 64 ARG A O 16 ATOM 35483 C CB . ARG A 1 64 ? -4.406 4.050 11.799 1.00 0.00 ? ? ? ? ? 64 ARG A CB 16 ATOM 35484 C CG . ARG A 1 64 ? -4.860 2.840 12.619 1.00 0.00 ? ? ? ? ? 64 ARG A CG 16 ATOM 35485 C CD . ARG A 1 64 ? -4.945 3.186 14.107 1.00 0.00 ? ? ? ? ? 64 ARG A CD 16 ATOM 35486 N NE . ARG A 1 64 ? -5.826 2.221 14.801 1.00 0.00 ? ? ? ? ? 64 ARG A NE 16 ATOM 35487 C CZ . ARG A 1 64 ? -6.044 2.219 16.123 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 16 ATOM 35488 N NH1 . ARG A 1 64 ? -5.445 3.131 16.902 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 16 ATOM 35489 N NH2 . ARG A 1 64 ? -6.859 1.305 16.667 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 16 ATOM 35490 H H . ARG A 1 64 ? -3.116 5.769 10.483 1.00 0.00 ? ? ? ? ? 64 ARG A H 16 ATOM 35491 H HA . ARG A 1 64 ? -2.327 3.469 11.949 1.00 0.00 ? ? ? ? ? 64 ARG A HA 16 ATOM 35492 H HB2 . ARG A 1 64 ? -4.377 4.934 12.436 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 16 ATOM 35493 H HB3 . ARG A 1 64 ? -5.130 4.250 11.009 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 16 ATOM 35494 H HG2 . ARG A 1 64 ? -5.833 2.501 12.264 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 16 ATOM 35495 H HG3 . ARG A 1 64 ? -4.162 2.015 12.473 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 16 ATOM 35496 H HD2 . ARG A 1 64 ? -3.950 3.167 14.550 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 16 ATOM 35497 H HD3 . ARG A 1 64 ? -5.330 4.198 14.231 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 16 ATOM 35498 H HE . ARG A 1 64 ? -6.288 1.527 14.249 1.00 0.00 ? ? ? ? ? 64 ARG A HE 16 ATOM 35499 H HH11 . ARG A 1 64 ? -4.836 3.813 16.496 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 16 ATOM 35500 H HH12 . ARG A 1 64 ? -5.607 3.129 17.889 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 16 ATOM 35501 H HH21 . ARG A 1 64 ? -7.306 0.625 16.086 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 16 ATOM 35502 H HH22 . ARG A 1 64 ? -7.022 1.304 17.654 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 16 ATOM 35503 N N . VAL A 1 65 ? -2.185 1.878 10.015 1.00 0.00 ? ? ? ? ? 65 VAL A N 16 ATOM 35504 C CA . VAL A 1 65 ? -2.173 0.844 8.995 1.00 0.00 ? ? ? ? ? 65 VAL A CA 16 ATOM 35505 C C . VAL A 1 65 ? -2.769 -0.443 9.571 1.00 0.00 ? ? ? ? ? 65 VAL A C 16 ATOM 35506 O O . VAL A 1 65 ? -2.395 -0.869 10.663 1.00 0.00 ? ? ? ? ? 65 VAL A O 16 ATOM 35507 C CB . VAL A 1 65 ? -0.754 0.656 8.456 1.00 0.00 ? ? ? ? ? 65 VAL A CB 16 ATOM 35508 C CG1 . VAL A 1 65 ? -0.772 -0.033 7.090 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 16 ATOM 35509 C CG2 . VAL A 1 65 ? -0.013 1.993 8.386 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 16 ATOM 35510 H H . VAL A 1 65 ? -1.424 1.841 10.663 1.00 0.00 ? ? ? ? ? 65 VAL A H 16 ATOM 35511 H HA . VAL A 1 65 ? -2.804 1.185 8.174 1.00 0.00 ? ? ? ? ? 65 VAL A HA 16 ATOM 35512 H HB . VAL A 1 65 ? -0.215 0.011 9.149 1.00 0.00 ? ? ? ? ? 65 VAL A HB 16 ATOM 35513 H HG11 . VAL A 1 65 ? 0.001 0.399 6.455 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 16 ATOM 35514 H HG12 . VAL A 1 65 ? -0.585 -1.099 7.218 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 16 ATOM 35515 H HG13 . VAL A 1 65 ? -1.747 0.112 6.623 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 16 ATOM 35516 H HG21 . VAL A 1 65 ? -0.096 2.505 9.344 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 16 ATOM 35517 H HG22 . VAL A 1 65 ? 1.039 1.814 8.160 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 16 ATOM 35518 H HG23 . VAL A 1 65 ? -0.452 2.612 7.604 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 16 ATOM 35519 N N . LYS A 1 66 ? -3.685 -1.025 8.812 1.00 0.00 ? ? ? ? ? 66 LYS A N 16 ATOM 35520 C CA . LYS A 1 66 ? -4.335 -2.254 9.233 1.00 0.00 ? ? ? ? ? 66 LYS A CA 16 ATOM 35521 C C . LYS A 1 66 ? -5.018 -2.904 8.028 1.00 0.00 ? ? ? ? ? 66 LYS A C 16 ATOM 35522 O O . LYS A 1 66 ? -5.697 -2.229 7.256 1.00 0.00 ? ? ? ? ? 66 LYS A O 16 ATOM 35523 C CB . LYS A 1 66 ? -5.281 -1.985 10.405 1.00 0.00 ? ? ? ? ? 66 LYS A CB 16 ATOM 35524 C CG . LYS A 1 66 ? -6.115 -3.225 10.733 1.00 0.00 ? ? ? ? ? 66 LYS A CG 16 ATOM 35525 C CD . LYS A 1 66 ? -7.577 -2.851 10.989 1.00 0.00 ? ? ? ? ? 66 LYS A CD 16 ATOM 35526 C CE . LYS A 1 66 ? -8.440 -3.141 9.760 1.00 0.00 ? ? ? ? ? 66 LYS A CE 16 ATOM 35527 N NZ . LYS A 1 66 ? -9.854 -3.334 10.154 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 16 ATOM 35528 H H . LYS A 1 66 ? -3.983 -0.672 7.925 1.00 0.00 ? ? ? ? ? 66 LYS A H 16 ATOM 35529 H HA . LYS A 1 66 ? -3.558 -2.928 9.595 1.00 0.00 ? ? ? ? ? 66 LYS A HA 16 ATOM 35530 H HB2 . LYS A 1 66 ? -4.706 -1.687 11.282 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 16 ATOM 35531 H HB3 . LYS A 1 66 ? -5.941 -1.152 10.160 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 16 ATOM 35532 H HG2 . LYS A 1 66 ? -6.057 -3.935 9.908 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 16 ATOM 35533 H HG3 . LYS A 1 66 ? -5.704 -3.722 11.611 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 16 ATOM 35534 H HD2 . LYS A 1 66 ? -7.954 -3.412 11.845 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 16 ATOM 35535 H HD3 . LYS A 1 66 ? -7.646 -1.794 11.246 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 16 ATOM 35536 H HE2 . LYS A 1 66 ? -8.363 -2.317 9.052 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 16 ATOM 35537 H HE3 . LYS A 1 66 ? -8.073 -4.033 9.253 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 16 ATOM 35538 H HZ1 . LYS A 1 66 ? -10.258 -4.063 9.601 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 16 ATOM 35539 H HZ2 . LYS A 1 66 ? -9.899 -3.585 11.121 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 16 ATOM 35540 H HZ3 . LYS A 1 66 ? -10.360 -2.484 10.006 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 16 ATOM 35541 N N . PRO A 1 67 ? -4.809 -4.242 7.902 1.00 0.00 ? ? ? ? ? 67 PRO A N 16 ATOM 35542 C CA . PRO A 1 67 ? -3.992 -4.966 8.861 1.00 0.00 ? ? ? ? ? 67 PRO A CA 16 ATOM 35543 C C . PRO A 1 67 ? -2.505 -4.678 8.641 1.00 0.00 ? ? ? ? ? 67 PRO A C 16 ATOM 35544 O O . PRO A 1 67 ? -2.049 -4.584 7.503 1.00 0.00 ? ? ? ? ? 67 PRO A O 16 ATOM 35545 C CB . PRO A 1 67 ? -4.350 -6.429 8.658 1.00 0.00 ? ? ? ? ? 67 PRO A CB 16 ATOM 35546 C CG . PRO A 1 67 ? -5.002 -6.512 7.287 1.00 0.00 ? ? ? ? ? 67 PRO A CG 16 ATOM 35547 C CD . PRO A 1 67 ? -5.344 -5.098 6.847 1.00 0.00 ? ? ? ? ? 67 PRO A CD 16 ATOM 35548 H HA . PRO A 1 67 ? -4.195 -4.660 9.791 1.00 0.00 ? ? ? ? ? 67 PRO A HA 16 ATOM 35549 H HB2 . PRO A 1 67 ? -3.462 -7.059 8.706 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 16 ATOM 35550 H HB3 . PRO A 1 67 ? -5.030 -6.776 9.436 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 16 ATOM 35551 H HG2 . PRO A 1 67 ? -4.328 -6.982 6.571 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 16 ATOM 35552 H HG3 . PRO A 1 67 ? -5.901 -7.127 7.329 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 16 ATOM 35553 H HD2 . PRO A 1 67 ? -4.894 -4.864 5.882 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 16 ATOM 35554 H HD3 . PRO A 1 67 ? -6.420 -4.966 6.738 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 16 ATOM 35555 N N . SER A 1 68 ? -1.791 -4.546 9.750 1.00 0.00 ? ? ? ? ? 68 SER A N 16 ATOM 35556 C CA . SER A 1 68 ? -0.365 -4.271 9.693 1.00 0.00 ? ? ? ? ? 68 SER A CA 16 ATOM 35557 C C . SER A 1 68 ? 0.422 -5.480 10.202 1.00 0.00 ? ? ? ? ? 68 SER A C 16 ATOM 35558 O O . SER A 1 68 ? 1.406 -5.325 10.923 1.00 0.00 ? ? ? ? ? 68 SER A O 16 ATOM 35559 C CB . SER A 1 68 ? -0.012 -3.026 10.509 1.00 0.00 ? ? ? ? ? 68 SER A CB 16 ATOM 35560 O OG . SER A 1 68 ? 0.142 -3.321 11.894 1.00 0.00 ? ? ? ? ? 68 SER A OG 16 ATOM 35561 H H . SER A 1 68 ? -2.170 -4.623 10.672 1.00 0.00 ? ? ? ? ? 68 SER A H 16 ATOM 35562 H HA . SER A 1 68 ? -0.148 -4.088 8.640 1.00 0.00 ? ? ? ? ? 68 SER A HA 16 ATOM 35563 H HB2 . SER A 1 68 ? 0.912 -2.591 10.126 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 16 ATOM 35564 H HB3 . SER A 1 68 ? -0.793 -2.276 10.383 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 16 ATOM 35565 H HG . SER A 1 68 ? -0.497 -4.042 12.163 1.00 0.00 ? ? ? ? ? 68 SER A HG 16 ATOM 35566 N N . ASN A 1 69 ? -0.042 -6.656 9.806 1.00 0.00 ? ? ? ? ? 69 ASN A N 16 ATOM 35567 C CA . ASN A 1 69 ? 0.607 -7.891 10.213 1.00 0.00 ? ? ? ? ? 69 ASN A CA 16 ATOM 35568 C C . ASN A 1 69 ? -0.304 -9.075 9.879 1.00 0.00 ? ? ? ? ? 69 ASN A C 16 ATOM 35569 O O . ASN A 1 69 ? -1.329 -9.276 10.529 1.00 0.00 ? ? ? ? ? 69 ASN A O 16 ATOM 35570 C CB . ASN A 1 69 ? 0.867 -7.906 11.720 1.00 0.00 ? ? ? ? ? 69 ASN A CB 16 ATOM 35571 C CG . ASN A 1 69 ? -0.369 -7.446 12.495 1.00 0.00 ? ? ? ? ? 69 ASN A CG 16 ATOM 35572 O OD1 . ASN A 1 69 ? -1.050 -6.504 12.126 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 16 ATOM 35573 N ND2 . ASN A 1 69 ? -0.621 -8.163 13.587 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 16 ATOM 35574 H H . ASN A 1 69 ? -0.843 -6.773 9.219 1.00 0.00 ? ? ? ? ? 69 ASN A H 16 ATOM 35575 H HA . ASN A 1 69 ? 1.545 -7.918 9.659 1.00 0.00 ? ? ? ? ? 69 ASN A HA 16 ATOM 35576 H HB2 . ASN A 1 69 ? 1.145 -8.912 12.035 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 16 ATOM 35577 H HB3 . ASN A 1 69 ? 1.710 -7.255 11.954 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 16 ATOM 35578 H HD21 . ASN A 1 69 ? -0.022 -8.925 13.834 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 16 ATOM 35579 H HD22 . ASN A 1 69 ? -1.409 -7.940 14.161 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 16 ATOM 35580 N N . SER A 1 70 ? 0.103 -9.826 8.867 1.00 0.00 ? ? ? ? ? 70 SER A N 16 ATOM 35581 C CA . SER A 1 70 ? -0.664 -10.984 8.439 1.00 0.00 ? ? ? ? ? 70 SER A CA 16 ATOM 35582 C C . SER A 1 70 ? -0.081 -11.548 7.142 1.00 0.00 ? ? ? ? ? 70 SER A C 16 ATOM 35583 O O . SER A 1 70 ? 1.003 -11.149 6.720 1.00 0.00 ? ? ? ? ? 70 SER A O 16 ATOM 35584 C CB . SER A 1 70 ? -2.139 -10.627 8.247 1.00 0.00 ? ? ? ? ? 70 SER A CB 16 ATOM 35585 O OG . SER A 1 70 ? -2.864 -11.677 7.611 1.00 0.00 ? ? ? ? ? 70 SER A OG 16 ATOM 35586 H H . SER A 1 70 ? 0.938 -9.656 8.344 1.00 0.00 ? ? ? ? ? 70 SER A H 16 ATOM 35587 H HA . SER A 1 70 ? -0.569 -11.709 9.248 1.00 0.00 ? ? ? ? ? 70 SER A HA 16 ATOM 35588 H HB2 . SER A 1 70 ? -2.589 -10.411 9.216 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 16 ATOM 35589 H HB3 . SER A 1 70 ? -2.218 -9.719 7.650 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 16 ATOM 35590 H HG . SER A 1 70 ? -3.735 -11.330 7.264 1.00 0.00 ? ? ? ? ? 70 SER A HG 16 ATOM 35591 N N . SER A 1 71 ? -0.827 -12.466 6.546 1.00 0.00 ? ? ? ? ? 71 SER A N 16 ATOM 35592 C CA . SER A 1 71 ? -0.397 -13.089 5.305 1.00 0.00 ? ? ? ? ? 71 SER A CA 16 ATOM 35593 C C . SER A 1 71 ? -1.578 -13.201 4.339 1.00 0.00 ? ? ? ? ? 71 SER A C 16 ATOM 35594 O O . SER A 1 71 ? -2.731 -13.256 4.766 1.00 0.00 ? ? ? ? ? 71 SER A O 16 ATOM 35595 C CB . SER A 1 71 ? 0.211 -14.469 5.563 1.00 0.00 ? ? ? ? ? 71 SER A CB 16 ATOM 35596 O OG . SER A 1 71 ? 0.731 -14.585 6.884 1.00 0.00 ? ? ? ? ? 71 SER A OG 16 ATOM 35597 H H . SER A 1 71 ? -1.707 -12.785 6.895 1.00 0.00 ? ? ? ? ? 71 SER A H 16 ATOM 35598 H HA . SER A 1 71 ? 0.367 -12.426 4.899 1.00 0.00 ? ? ? ? ? 71 SER A HA 16 ATOM 35599 H HB2 . SER A 1 71 ? -0.549 -15.235 5.403 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 16 ATOM 35600 H HB3 . SER A 1 71 ? 1.007 -14.655 4.842 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 16 ATOM 35601 H HG . SER A 1 71 ? 0.141 -14.098 7.528 1.00 0.00 ? ? ? ? ? 71 SER A HG 16 ATOM 35602 N N . CYS A 1 72 ? -1.252 -13.232 3.056 1.00 0.00 ? ? ? ? ? 72 CYS A N 16 ATOM 35603 C CA . CYS A 1 72 ? -2.271 -13.337 2.026 1.00 0.00 ? ? ? ? ? 72 CYS A CA 16 ATOM 35604 C C . CYS A 1 72 ? -2.099 -14.680 1.314 1.00 0.00 ? ? ? ? ? 72 CYS A C 16 ATOM 35605 O O . CYS A 1 72 ? -1.066 -14.929 0.694 1.00 0.00 ? ? ? ? ? 72 CYS A O 16 ATOM 35606 C CB . CYS A 1 72 ? -2.212 -12.161 1.049 1.00 0.00 ? ? ? ? ? 72 CYS A CB 16 ATOM 35607 S SG . CYS A 1 72 ? -3.539 -12.318 -0.201 1.00 0.00 ? ? ? ? ? 72 CYS A SG 16 ATOM 35608 H H . CYS A 1 72 ? -0.312 -13.187 2.717 1.00 0.00 ? ? ? ? ? 72 CYS A H 16 ATOM 35609 H HA . CYS A 1 72 ? -3.235 -13.289 2.534 1.00 0.00 ? ? ? ? ? 72 CYS A HA 16 ATOM 35610 H HB2 . CYS A 1 72 ? -2.321 -11.221 1.591 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 16 ATOM 35611 H HB3 . CYS A 1 72 ? -1.239 -12.134 0.558 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 16 ATOM 35612 H HG . CYS A 1 72 ? -3.382 -13.622 -0.407 1.00 0.00 ? ? ? ? ? 72 CYS A HG 16 ATOM 35613 N N . ASP A 1 73 ? -3.126 -15.509 1.426 1.00 0.00 ? ? ? ? ? 73 ASP A N 16 ATOM 35614 C CA . ASP A 1 73 ? -3.101 -16.820 0.801 1.00 0.00 ? ? ? ? ? 73 ASP A CA 16 ATOM 35615 C C . ASP A 1 73 ? -2.763 -16.666 -0.684 1.00 0.00 ? ? ? ? ? 73 ASP A C 16 ATOM 35616 O O . ASP A 1 73 ? -2.827 -15.565 -1.227 1.00 0.00 ? ? ? ? ? 73 ASP A O 16 ATOM 35617 C CB . ASP A 1 73 ? -4.464 -17.507 0.906 1.00 0.00 ? ? ? ? ? 73 ASP A CB 16 ATOM 35618 C CG . ASP A 1 73 ? -4.660 -18.368 2.156 1.00 0.00 ? ? ? ? ? 73 ASP A CG 16 ATOM 35619 O OD1 . ASP A 1 73 ? -5.217 -19.476 2.000 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 16 ATOM 35620 O OD2 . ASP A 1 73 ? -4.248 -17.898 3.238 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 16 ATOM 35621 H H . ASP A 1 73 ? -3.962 -15.298 1.932 1.00 0.00 ? ? ? ? ? 73 ASP A H 16 ATOM 35622 H HA . ASP A 1 73 ? -2.343 -17.383 1.345 1.00 0.00 ? ? ? ? ? 73 ASP A HA 16 ATOM 35623 H HB2 . ASP A 1 73 ? -5.242 -16.743 0.884 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 16 ATOM 35624 H HB3 . ASP A 1 73 ? -4.607 -18.133 0.025 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 16 ATOM 35625 N N . PRO A 1 74 ? -2.400 -17.816 -1.313 1.00 0.00 ? ? ? ? ? 74 PRO A N 16 ATOM 35626 C CA . PRO A 1 74 ? -2.052 -17.819 -2.724 1.00 0.00 ? ? ? ? ? 74 PRO A CA 16 ATOM 35627 C C . PRO A 1 74 ? -3.301 -17.694 -3.597 1.00 0.00 ? ? ? ? ? 74 PRO A C 16 ATOM 35628 O O . PRO A 1 74 ? -4.301 -18.370 -3.358 1.00 0.00 ? ? ? ? ? 74 PRO A O 16 ATOM 35629 C CB . PRO A 1 74 ? -1.303 -19.124 -2.941 1.00 0.00 ? ? ? ? ? 74 PRO A CB 16 ATOM 35630 C CG . PRO A 1 74 ? -1.663 -20.012 -1.761 1.00 0.00 ? ? ? ? ? 74 PRO A CG 16 ATOM 35631 C CD . PRO A 1 74 ? -2.313 -19.138 -0.701 1.00 0.00 ? ? ? ? ? 74 PRO A CD 16 ATOM 35632 H HA . PRO A 1 74 ? -1.484 -17.025 -2.943 1.00 0.00 ? ? ? ? ? 74 PRO A HA 16 ATOM 35633 H HB2 . PRO A 1 74 ? -1.595 -19.589 -3.883 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 16 ATOM 35634 H HB3 . PRO A 1 74 ? -0.228 -18.954 -2.989 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 16 ATOM 35635 H HG2 . PRO A 1 74 ? -2.344 -20.804 -2.073 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 16 ATOM 35636 H HG3 . PRO A 1 74 ? -0.772 -20.497 -1.362 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 16 ATOM 35637 H HD2 . PRO A 1 74 ? -3.299 -19.514 -0.428 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 16 ATOM 35638 H HD3 . PRO A 1 74 ? -1.718 -19.114 0.212 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 16 ATOM 35639 N N . GLY A 1 75 ? -3.204 -16.825 -4.593 1.00 0.00 ? ? ? ? ? 75 GLY A N 16 ATOM 35640 C CA . GLY A 1 75 ? -4.314 -16.602 -5.503 1.00 0.00 ? ? ? ? ? 75 GLY A CA 16 ATOM 35641 C C . GLY A 1 75 ? -5.423 -15.792 -4.829 1.00 0.00 ? ? ? ? ? 75 GLY A C 16 ATOM 35642 O O . GLY A 1 75 ? -6.599 -15.956 -5.149 1.00 0.00 ? ? ? ? ? 75 GLY A O 16 ATOM 35643 H H . GLY A 1 75 ? -2.387 -16.279 -4.781 1.00 0.00 ? ? ? ? ? 75 GLY A H 16 ATOM 35644 H HA2 . GLY A 1 75 ? -3.962 -16.075 -6.390 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 16 ATOM 35645 H HA3 . GLY A 1 75 ? -4.712 -17.560 -5.839 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 16 ATOM 35646 N N . ALA A 1 76 ? -5.008 -14.935 -3.907 1.00 0.00 ? ? ? ? ? 76 ALA A N 16 ATOM 35647 C CA . ALA A 1 76 ? -5.952 -14.099 -3.184 1.00 0.00 ? ? ? ? ? 76 ALA A CA 16 ATOM 35648 C C . ALA A 1 76 ? -5.422 -12.664 -3.136 1.00 0.00 ? ? ? ? ? 76 ALA A C 16 ATOM 35649 O O . ALA A 1 76 ? -4.349 -12.377 -3.664 1.00 0.00 ? ? ? ? ? 76 ALA A O 16 ATOM 35650 C CB . ALA A 1 76 ? -6.186 -14.681 -1.789 1.00 0.00 ? ? ? ? ? 76 ALA A CB 16 ATOM 35651 H H . ALA A 1 76 ? -4.050 -14.808 -3.652 1.00 0.00 ? ? ? ? ? 76 ALA A H 16 ATOM 35652 H HA . ALA A 1 76 ? -6.894 -14.111 -3.733 1.00 0.00 ? ? ? ? ? 76 ALA A HA 16 ATOM 35653 H HB1 . ALA A 1 76 ? -7.037 -14.183 -1.326 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 16 ATOM 35654 H HB2 . ALA A 1 76 ? -6.391 -15.749 -1.871 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 16 ATOM 35655 H HB3 . ALA A 1 76 ? -5.298 -14.528 -1.177 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 16 ATOM 35656 N N . SER A 1 77 ? -6.198 -11.802 -2.496 1.00 0.00 ? ? ? ? ? 77 SER A N 16 ATOM 35657 C CA . SER A 1 77 ? -5.820 -10.405 -2.371 1.00 0.00 ? ? ? ? ? 77 SER A CA 16 ATOM 35658 C C . SER A 1 77 ? -6.280 -9.857 -1.019 1.00 0.00 ? ? ? ? ? 77 SER A C 16 ATOM 35659 O O . SER A 1 77 ? -7.421 -10.074 -0.613 1.00 0.00 ? ? ? ? ? 77 SER A O 16 ATOM 35660 C CB . SER A 1 77 ? -6.410 -9.571 -3.511 1.00 0.00 ? ? ? ? ? 77 SER A CB 16 ATOM 35661 O OG . SER A 1 77 ? -7.705 -10.028 -3.891 1.00 0.00 ? ? ? ? ? 77 SER A OG 16 ATOM 35662 H H . SER A 1 77 ? -7.069 -12.044 -2.069 1.00 0.00 ? ? ? ? ? 77 SER A H 16 ATOM 35663 H HA . SER A 1 77 ? -4.732 -10.393 -2.439 1.00 0.00 ? ? ? ? ? 77 SER A HA 16 ATOM 35664 H HB2 . SER A 1 77 ? -6.470 -8.527 -3.202 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 16 ATOM 35665 H HB3 . SER A 1 77 ? -5.744 -9.610 -4.372 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 16 ATOM 35666 H HG . SER A 1 77 ? -7.670 -10.999 -4.125 1.00 0.00 ? ? ? ? ? 77 SER A HG 16 ATOM 35667 N N . ILE A 1 78 ? -5.369 -9.157 -0.359 1.00 0.00 ? ? ? ? ? 78 ILE A N 16 ATOM 35668 C CA . ILE A 1 78 ? -5.667 -8.576 0.939 1.00 0.00 ? ? ? ? ? 78 ILE A CA 16 ATOM 35669 C C . ILE A 1 78 ? -5.859 -7.066 0.786 1.00 0.00 ? ? ? ? ? 78 ILE A C 16 ATOM 35670 O O . ILE A 1 78 ? -5.566 -6.504 -0.268 1.00 0.00 ? ? ? ? ? 78 ILE A O 16 ATOM 35671 C CB . ILE A 1 78 ? -4.591 -8.960 1.957 1.00 0.00 ? ? ? ? ? 78 ILE A CB 16 ATOM 35672 C CG1 . ILE A 1 78 ? -5.152 -8.943 3.381 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 16 ATOM 35673 C CG2 . ILE A 1 78 ? -3.359 -8.063 1.816 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 16 ATOM 35674 C CD1 . ILE A 1 78 ? -4.757 -10.211 4.140 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 16 ATOM 35675 H H . ILE A 1 78 ? -4.444 -8.985 -0.697 1.00 0.00 ? ? ? ? ? 78 ILE A H 16 ATOM 35676 H HA . ILE A 1 78 ? -6.606 -9.011 1.283 1.00 0.00 ? ? ? ? ? 78 ILE A HA 16 ATOM 35677 H HB . ILE A 1 78 ? -4.272 -9.981 1.749 1.00 0.00 ? ? ? ? ? 78 ILE A HB 16 ATOM 35678 H HG12 . ILE A 1 78 ? -4.782 -8.066 3.911 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 16 ATOM 35679 H HG13 . ILE A 1 78 ? -6.239 -8.859 3.346 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 16 ATOM 35680 H HG21 . ILE A 1 78 ? -3.367 -7.309 2.603 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 16 ATOM 35681 H HG22 . ILE A 1 78 ? -2.457 -8.669 1.903 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 16 ATOM 35682 H HG23 . ILE A 1 78 ? -3.376 -7.573 0.843 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 16 ATOM 35683 H HD11 . ILE A 1 78 ? -4.062 -10.794 3.537 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 16 ATOM 35684 H HD12 . ILE A 1 78 ? -4.280 -9.937 5.081 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 16 ATOM 35685 H HD13 . ILE A 1 78 ? -5.648 -10.805 4.344 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 16 ATOM 35686 N N . ASP A 1 79 ? -6.349 -6.453 1.853 1.00 0.00 ? ? ? ? ? 79 ASP A N 16 ATOM 35687 C CA . ASP A 1 79 ? -6.583 -5.019 1.850 1.00 0.00 ? ? ? ? ? 79 ASP A CA 16 ATOM 35688 C C . ASP A 1 79 ? -5.957 -4.402 3.102 1.00 0.00 ? ? ? ? ? 79 ASP A C 16 ATOM 35689 O O . ASP A 1 79 ? -6.279 -4.798 4.221 1.00 0.00 ? ? ? ? ? 79 ASP A O 16 ATOM 35690 C CB . ASP A 1 79 ? -8.080 -4.705 1.867 1.00 0.00 ? ? ? ? ? 79 ASP A CB 16 ATOM 35691 C CG . ASP A 1 79 ? -8.687 -4.373 0.502 1.00 0.00 ? ? ? ? ? 79 ASP A CG 16 ATOM 35692 O OD1 . ASP A 1 79 ? -9.865 -4.737 0.301 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 16 ATOM 35693 O OD2 . ASP A 1 79 ? -7.958 -3.761 -0.309 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 16 ATOM 35694 H H . ASP A 1 79 ? -6.584 -6.918 2.706 1.00 0.00 ? ? ? ? ? 79 ASP A H 16 ATOM 35695 H HA . ASP A 1 79 ? -6.123 -4.655 0.931 1.00 0.00 ? ? ? ? ? 79 ASP A HA 16 ATOM 35696 H HB2 . ASP A 1 79 ? -8.611 -5.561 2.285 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 16 ATOM 35697 H HB3 . ASP A 1 79 ? -8.253 -3.864 2.539 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 16 ATOM 35698 N N . ILE A 1 80 ? -5.073 -3.442 2.871 1.00 0.00 ? ? ? ? ? 80 ILE A N 16 ATOM 35699 C CA . ILE A 1 80 ? -4.399 -2.766 3.967 1.00 0.00 ? ? ? ? ? 80 ILE A CA 16 ATOM 35700 C C . ILE A 1 80 ? -4.704 -1.268 3.902 1.00 0.00 ? ? ? ? ? 80 ILE A C 16 ATOM 35701 O O . ILE A 1 80 ? -4.207 -0.568 3.021 1.00 0.00 ? ? ? ? ? 80 ILE A O 16 ATOM 35702 C CB . ILE A 1 80 ? -2.904 -3.090 3.957 1.00 0.00 ? ? ? ? ? 80 ILE A CB 16 ATOM 35703 C CG1 . ILE A 1 80 ? -2.653 -4.505 3.432 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 16 ATOM 35704 C CG2 . ILE A 1 80 ? -2.287 -2.875 5.341 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 16 ATOM 35705 C CD1 . ILE A 1 80 ? -3.096 -5.556 4.453 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 16 ATOM 35706 H H . ILE A 1 80 ? -4.817 -3.125 1.958 1.00 0.00 ? ? ? ? ? 80 ILE A H 16 ATOM 35707 H HA . ILE A 1 80 ? -4.808 -3.162 4.896 1.00 0.00 ? ? ? ? ? 80 ILE A HA 16 ATOM 35708 H HB . ILE A 1 80 ? -2.409 -2.401 3.273 1.00 0.00 ? ? ? ? ? 80 ILE A HB 16 ATOM 35709 H HG12 . ILE A 1 80 ? -3.194 -4.651 2.497 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 16 ATOM 35710 H HG13 . ILE A 1 80 ? -1.593 -4.632 3.210 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 16 ATOM 35711 H HG21 . ILE A 1 80 ? -3.070 -2.915 6.098 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 16 ATOM 35712 H HG22 . ILE A 1 80 ? -1.551 -3.655 5.536 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 16 ATOM 35713 H HG23 . ILE A 1 80 ? -1.800 -1.900 5.373 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 16 ATOM 35714 H HD11 . ILE A 1 80 ? -2.970 -5.159 5.460 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 16 ATOM 35715 H HD12 . ILE A 1 80 ? -4.144 -5.803 4.288 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 16 ATOM 35716 H HD13 . ILE A 1 80 ? -2.488 -6.453 4.338 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 16 ATOM 35717 N N . ILE A 1 81 ? -5.519 -0.821 4.845 1.00 0.00 ? ? ? ? ? 81 ILE A N 16 ATOM 35718 C CA . ILE A 1 81 ? -5.896 0.581 4.906 1.00 0.00 ? ? ? ? ? 81 ILE A CA 16 ATOM 35719 C C . ILE A 1 81 ? -4.754 1.385 5.531 1.00 0.00 ? ? ? ? ? 81 ILE A C 16 ATOM 35720 O O . ILE A 1 81 ? -4.041 0.886 6.400 1.00 0.00 ? ? ? ? ? 81 ILE A O 16 ATOM 35721 C CB . ILE A 1 81 ? -7.232 0.746 5.632 1.00 0.00 ? ? ? ? ? 81 ILE A CB 16 ATOM 35722 C CG1 . ILE A 1 81 ? -8.400 0.348 4.727 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 16 ATOM 35723 C CG2 . ILE A 1 81 ? -7.388 2.166 6.179 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 16 ATOM 35724 C CD1 . ILE A 1 81 ? -8.569 -1.172 4.686 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 16 ATOM 35725 H H . ILE A 1 81 ? -5.918 -1.397 5.558 1.00 0.00 ? ? ? ? ? 81 ILE A H 16 ATOM 35726 H HA . ILE A 1 81 ? -6.041 0.925 3.882 1.00 0.00 ? ? ? ? ? 81 ILE A HA 16 ATOM 35727 H HB . ILE A 1 81 ? -7.242 0.069 6.487 1.00 0.00 ? ? ? ? ? 81 ILE A HB 16 ATOM 35728 H HG12 . ILE A 1 81 ? -9.319 0.810 5.089 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 16 ATOM 35729 H HG13 . ILE A 1 81 ? -8.229 0.726 3.719 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 16 ATOM 35730 H HG21 . ILE A 1 81 ? -8.352 2.259 6.679 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 16 ATOM 35731 H HG22 . ILE A 1 81 ? -6.589 2.371 6.890 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 16 ATOM 35732 H HG23 . ILE A 1 81 ? -7.335 2.880 5.356 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 16 ATOM 35733 H HD11 . ILE A 1 81 ? -7.838 -1.637 5.347 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 16 ATOM 35734 H HD12 . ILE A 1 81 ? -9.575 -1.435 5.014 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 16 ATOM 35735 H HD13 . ILE A 1 81 ? -8.415 -1.527 3.667 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 16 ATOM 35736 N N . VAL A 1 82 ? -4.615 2.617 5.063 1.00 0.00 ? ? ? ? ? 82 VAL A N 16 ATOM 35737 C CA . VAL A 1 82 ? -3.572 3.495 5.565 1.00 0.00 ? ? ? ? ? 82 VAL A CA 16 ATOM 35738 C C . VAL A 1 82 ? -4.125 4.916 5.694 1.00 0.00 ? ? ? ? ? 82 VAL A C 16 ATOM 35739 O O . VAL A 1 82 ? -4.250 5.630 4.700 1.00 0.00 ? ? ? ? ? 82 VAL A O 16 ATOM 35740 C CB . VAL A 1 82 ? -2.340 3.414 4.661 1.00 0.00 ? ? ? ? ? 82 VAL A CB 16 ATOM 35741 C CG1 . VAL A 1 82 ? -1.448 4.644 4.837 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 16 ATOM 35742 C CG2 . VAL A 1 82 ? -1.555 2.126 4.920 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 16 ATOM 35743 H H . VAL A 1 82 ? -5.199 3.016 4.356 1.00 0.00 ? ? ? ? ? 82 VAL A H 16 ATOM 35744 H HA . VAL A 1 82 ? -3.289 3.137 6.555 1.00 0.00 ? ? ? ? ? 82 VAL A HA 16 ATOM 35745 H HB . VAL A 1 82 ? -2.684 3.394 3.627 1.00 0.00 ? ? ? ? ? 82 VAL A HB 16 ATOM 35746 H HG11 . VAL A 1 82 ? -2.051 5.547 4.735 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 16 ATOM 35747 H HG12 . VAL A 1 82 ? -0.991 4.623 5.826 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 16 ATOM 35748 H HG13 . VAL A 1 82 ? -0.668 4.640 4.076 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 16 ATOM 35749 H HG21 . VAL A 1 82 ? -2.088 1.282 4.484 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 16 ATOM 35750 H HG22 . VAL A 1 82 ? -0.567 2.205 4.465 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 16 ATOM 35751 H HG23 . VAL A 1 82 ? -1.449 1.974 5.994 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 16 ATOM 35752 N N . SER A 1 83 ? -4.442 5.283 6.927 1.00 0.00 ? ? ? ? ? 83 SER A N 16 ATOM 35753 C CA . SER A 1 83 ? -4.980 6.605 7.199 1.00 0.00 ? ? ? ? ? 83 SER A CA 16 ATOM 35754 C C . SER A 1 83 ? -4.153 7.292 8.288 1.00 0.00 ? ? ? ? ? 83 SER A C 16 ATOM 35755 O O . SER A 1 83 ? -3.638 6.633 9.190 1.00 0.00 ? ? ? ? ? 83 SER A O 16 ATOM 35756 C CB . SER A 1 83 ? -6.449 6.527 7.618 1.00 0.00 ? ? ? ? ? 83 SER A CB 16 ATOM 35757 O OG . SER A 1 83 ? -6.995 7.815 7.892 1.00 0.00 ? ? ? ? ? 83 SER A OG 16 ATOM 35758 H H . SER A 1 83 ? -4.338 4.696 7.730 1.00 0.00 ? ? ? ? ? 83 SER A H 16 ATOM 35759 H HA . SER A 1 83 ? -4.900 7.149 6.258 1.00 0.00 ? ? ? ? ? 83 SER A HA 16 ATOM 35760 H HB2 . SER A 1 83 ? -7.027 6.049 6.828 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 16 ATOM 35761 H HB3 . SER A 1 83 ? -6.540 5.899 8.504 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 16 ATOM 35762 H HG . SER A 1 83 ? -6.822 8.064 8.844 1.00 0.00 ? ? ? ? ? 83 SER A HG 16 ATOM 35763 N N . PRO A 1 84 ? -4.048 8.643 8.164 1.00 0.00 ? ? ? ? ? 84 PRO A N 16 ATOM 35764 C CA . PRO A 1 84 ? -3.293 9.426 9.127 1.00 0.00 ? ? ? ? ? 84 PRO A CA 16 ATOM 35765 C C . PRO A 1 84 ? -4.063 9.571 10.441 1.00 0.00 ? ? ? ? ? 84 PRO A C 16 ATOM 35766 O O . PRO A 1 84 ? -5.194 9.103 10.556 1.00 0.00 ? ? ? ? ? 84 PRO A O 16 ATOM 35767 C CB . PRO A 1 84 ? -3.037 10.756 8.437 1.00 0.00 ? ? ? ? ? 84 PRO A CB 16 ATOM 35768 C CG . PRO A 1 84 ? -4.050 10.841 7.307 1.00 0.00 ? ? ? ? ? 84 PRO A CG 16 ATOM 35769 C CD . PRO A 1 84 ? -4.644 9.456 7.108 1.00 0.00 ? ? ? ? ? 84 PRO A CD 16 ATOM 35770 H HA . PRO A 1 84 ? -2.439 8.960 9.360 1.00 0.00 ? ? ? ? ? 84 PRO A HA 16 ATOM 35771 H HB2 . PRO A 1 84 ? -3.159 11.586 9.133 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 16 ATOM 35772 H HB3 . PRO A 1 84 ? -2.018 10.808 8.054 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 16 ATOM 35773 H HG2 . PRO A 1 84 ? -4.832 11.561 7.548 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 16 ATOM 35774 H HG3 . PRO A 1 84 ? -3.571 11.186 6.391 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 16 ATOM 35775 H HD2 . PRO A 1 84 ? -5.731 9.476 7.190 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 16 ATOM 35776 H HD3 . PRO A 1 84 ? -4.406 9.061 6.121 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 16 ATOM 35777 N N . HIS A 1 85 ? -3.419 10.222 11.398 1.00 0.00 ? ? ? ? ? 85 HIS A N 16 ATOM 35778 C CA . HIS A 1 85 ? -4.029 10.435 12.699 1.00 0.00 ? ? ? ? ? 85 HIS A CA 16 ATOM 35779 C C . HIS A 1 85 ? -5.328 11.227 12.534 1.00 0.00 ? ? ? ? ? 85 HIS A C 16 ATOM 35780 O O . HIS A 1 85 ? -6.217 11.151 13.380 1.00 0.00 ? ? ? ? ? 85 HIS A O 16 ATOM 35781 C CB . HIS A 1 85 ? -3.044 11.106 13.658 1.00 0.00 ? ? ? ? ? 85 HIS A CB 16 ATOM 35782 C CG . HIS A 1 85 ? -2.562 10.207 14.772 1.00 0.00 ? ? ? ? ? 85 HIS A CG 16 ATOM 35783 N ND1 . HIS A 1 85 ? -3.403 9.354 15.464 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 16 ATOM 35784 C CD2 . HIS A 1 85 ? -1.318 10.037 15.304 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 16 ATOM 35785 C CE1 . HIS A 1 85 ? -2.688 8.705 16.371 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 16 ATOM 35786 N NE2 . HIS A 1 85 ? -1.395 9.130 16.271 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 16 ATOM 35787 H H . HIS A 1 85 ? -2.499 10.600 11.296 1.00 0.00 ? ? ? ? ? 85 HIS A H 16 ATOM 35788 H HA . HIS A 1 85 ? -4.264 9.449 13.100 1.00 0.00 ? ? ? ? ? 85 HIS A HA 16 ATOM 35789 H HB2 . HIS A 1 85 ? -2.182 11.458 13.091 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 16 ATOM 35790 H HB3 . HIS A 1 85 ? -3.518 11.985 14.095 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 16 ATOM 35791 H HD1 . HIS A 1 85 ? -4.385 9.246 15.307 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 16 ATOM 35792 H HD2 . HIS A 1 85 ? -0.413 10.557 14.989 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 16 ATOM 35793 H HE1 . HIS A 1 85 ? -3.065 7.962 17.074 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 16 ATOM 35794 N N . GLY A 1 86 ? -5.395 11.969 11.438 1.00 0.00 ? ? ? ? ? 86 GLY A N 16 ATOM 35795 C CA . GLY A 1 86 ? -6.570 12.774 11.151 1.00 0.00 ? ? ? ? ? 86 GLY A CA 16 ATOM 35796 C C . GLY A 1 86 ? -6.318 14.248 11.478 1.00 0.00 ? ? ? ? ? 86 GLY A C 16 ATOM 35797 O O . GLY A 1 86 ? -6.813 15.135 10.784 1.00 0.00 ? ? ? ? ? 86 GLY A O 16 ATOM 35798 H H . GLY A 1 86 ? -4.667 12.025 10.755 1.00 0.00 ? ? ? ? ? 86 GLY A H 16 ATOM 35799 H HA2 . GLY A 1 86 ? -6.837 12.672 10.099 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 16 ATOM 35800 H HA3 . GLY A 1 86 ? -7.417 12.409 11.731 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 16 ATOM 35801 N N . GLY A 1 87 ? -5.550 14.463 12.535 1.00 0.00 ? ? ? ? ? 87 GLY A N 16 ATOM 35802 C CA . GLY A 1 87 ? -5.226 15.813 12.963 1.00 0.00 ? ? ? ? ? 87 GLY A CA 16 ATOM 35803 C C . GLY A 1 87 ? -3.894 16.273 12.368 1.00 0.00 ? ? ? ? ? 87 GLY A C 16 ATOM 35804 O O . GLY A 1 87 ? -3.154 17.025 13.000 1.00 0.00 ? ? ? ? ? 87 GLY A O 16 ATOM 35805 H H . GLY A 1 87 ? -5.151 13.736 13.095 1.00 0.00 ? ? ? ? ? 87 GLY A H 16 ATOM 35806 H HA2 . GLY A 1 87 ? -6.020 16.495 12.658 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 16 ATOM 35807 H HA3 . GLY A 1 87 ? -5.175 15.852 14.051 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 16 ATOM 35808 N N . LEU A 1 88 ? -3.629 15.802 11.158 1.00 0.00 ? ? ? ? ? 88 LEU A N 16 ATOM 35809 C CA . LEU A 1 88 ? -2.399 16.155 10.471 1.00 0.00 ? ? ? ? ? 88 LEU A CA 16 ATOM 35810 C C . LEU A 1 88 ? -2.540 15.831 8.982 1.00 0.00 ? ? ? ? ? 88 LEU A C 16 ATOM 35811 O O . LEU A 1 88 ? -3.568 15.309 8.552 1.00 0.00 ? ? ? ? ? 88 LEU A O 16 ATOM 35812 C CB . LEU A 1 88 ? -1.199 15.477 11.136 1.00 0.00 ? ? ? ? ? 88 LEU A CB 16 ATOM 35813 C CG . LEU A 1 88 ? -1.369 13.994 11.474 1.00 0.00 ? ? ? ? ? 88 LEU A CG 16 ATOM 35814 C CD1 . LEU A 1 88 ? -1.294 13.133 10.211 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 16 ATOM 35815 C CD2 . LEU A 1 88 ? -0.353 13.553 12.530 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 16 ATOM 35816 H H . LEU A 1 88 ? -4.236 15.190 10.651 1.00 0.00 ? ? ? ? ? 88 LEU A H 16 ATOM 35817 H HA . LEU A 1 88 ? -2.262 17.231 10.578 1.00 0.00 ? ? ? ? ? 88 LEU A HA 16 ATOM 35818 H HB2 . LEU A 1 88 ? -0.336 15.583 10.479 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 16 ATOM 35819 H HB3 . LEU A 1 88 ? -0.968 16.014 12.056 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 16 ATOM 35820 H HG . LEU A 1 88 ? -2.361 13.853 11.902 1.00 0.00 ? ? ? ? ? 88 LEU A HG 16 ATOM 35821 H HD11 . LEU A 1 88 ? -0.264 13.095 9.858 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 16 ATOM 35822 H HD12 . LEU A 1 88 ? -1.637 12.124 10.439 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 16 ATOM 35823 H HD13 . LEU A 1 88 ? -1.928 13.566 9.438 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 16 ATOM 35824 H HD21 . LEU A 1 88 ? -0.879 13.254 13.437 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 16 ATOM 35825 H HD22 . LEU A 1 88 ? 0.223 12.710 12.149 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 16 ATOM 35826 H HD23 . LEU A 1 88 ? 0.319 14.381 12.755 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 16 ATOM 35827 N N . THR A 1 89 ? -1.494 16.153 8.237 1.00 0.00 ? ? ? ? ? 89 THR A N 16 ATOM 35828 C CA . THR A 1 89 ? -1.488 15.902 6.805 1.00 0.00 ? ? ? ? ? 89 THR A CA 16 ATOM 35829 C C . THR A 1 89 ? -0.587 14.711 6.476 1.00 0.00 ? ? ? ? ? 89 THR A C 16 ATOM 35830 O O . THR A 1 89 ? 0.211 14.282 7.308 1.00 0.00 ? ? ? ? ? 89 THR A O 16 ATOM 35831 C CB . THR A 1 89 ? -1.070 17.194 6.101 1.00 0.00 ? ? ? ? ? 89 THR A CB 16 ATOM 35832 O OG1 . THR A 1 89 ? -0.585 16.758 4.834 1.00 0.00 ? ? ? ? ? 89 THR A OG1 16 ATOM 35833 C CG2 . THR A 1 89 ? 0.144 17.853 6.758 1.00 0.00 ? ? ? ? ? 89 THR A CG2 16 ATOM 35834 H H . THR A 1 89 ? -0.662 16.577 8.595 1.00 0.00 ? ? ? ? ? 89 THR A H 16 ATOM 35835 H HA . THR A 1 89 ? -2.499 15.632 6.500 1.00 0.00 ? ? ? ? ? 89 THR A HA 16 ATOM 35836 H HB . THR A 1 89 ? -1.906 17.892 6.039 1.00 0.00 ? ? ? ? ? 89 THR A HB 16 ATOM 35837 H HG1 . THR A 1 89 ? -1.244 16.987 4.118 1.00 0.00 ? ? ? ? ? 89 THR A HG1 16 ATOM 35838 H HG21 . THR A 1 89 ? 0.883 17.090 7.003 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 16 ATOM 35839 H HG22 . THR A 1 89 ? 0.582 18.576 6.070 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 16 ATOM 35840 H HG23 . THR A 1 89 ? -0.168 18.362 7.670 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 16 ATOM 35841 N N . VAL A 1 90 ? -0.743 14.210 5.259 1.00 0.00 ? ? ? ? ? 90 VAL A N 16 ATOM 35842 C CA . VAL A 1 90 ? 0.046 13.077 4.809 1.00 0.00 ? ? ? ? ? 90 VAL A CA 16 ATOM 35843 C C . VAL A 1 90 ? 1.458 13.551 4.460 1.00 0.00 ? ? ? ? ? 90 VAL A C 16 ATOM 35844 O O . VAL A 1 90 ? 2.365 12.739 4.283 1.00 0.00 ? ? ? ? ? 90 VAL A O 16 ATOM 35845 C CB . VAL A 1 90 ? -0.656 12.380 3.642 1.00 0.00 ? ? ? ? ? 90 VAL A CB 16 ATOM 35846 C CG1 . VAL A 1 90 ? 0.347 11.615 2.776 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 16 ATOM 35847 C CG2 . VAL A 1 90 ? -1.765 11.453 4.144 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 16 ATOM 35848 H H . VAL A 1 90 ? -1.394 14.565 4.588 1.00 0.00 ? ? ? ? ? 90 VAL A H 16 ATOM 35849 H HA . VAL A 1 90 ? 0.109 12.370 5.636 1.00 0.00 ? ? ? ? ? 90 VAL A HA 16 ATOM 35850 H HB . VAL A 1 90 ? -1.117 13.148 3.021 1.00 0.00 ? ? ? ? ? 90 VAL A HB 16 ATOM 35851 H HG11 . VAL A 1 90 ? -0.172 11.165 1.930 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 16 ATOM 35852 H HG12 . VAL A 1 90 ? 1.110 12.303 2.411 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 16 ATOM 35853 H HG13 . VAL A 1 90 ? 0.818 10.833 3.371 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 16 ATOM 35854 H HG21 . VAL A 1 90 ? -2.283 11.926 4.979 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 16 ATOM 35855 H HG22 . VAL A 1 90 ? -2.473 11.264 3.337 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 16 ATOM 35856 H HG23 . VAL A 1 90 ? -1.329 10.510 4.474 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 16 ATOM 35857 N N . SER A 1 91 ? 1.601 14.866 4.370 1.00 0.00 ? ? ? ? ? 91 SER A N 16 ATOM 35858 C CA . SER A 1 91 ? 2.887 15.458 4.045 1.00 0.00 ? ? ? ? ? 91 SER A CA 16 ATOM 35859 C C . SER A 1 91 ? 3.452 14.818 2.775 1.00 0.00 ? ? ? ? ? 91 SER A C 16 ATOM 35860 O O . SER A 1 91 ? 2.853 13.898 2.220 1.00 0.00 ? ? ? ? ? 91 SER A O 16 ATOM 35861 C CB . SER A 1 91 ? 3.875 15.301 5.203 1.00 0.00 ? ? ? ? ? 91 SER A CB 16 ATOM 35862 O OG . SER A 1 91 ? 3.233 15.411 6.470 1.00 0.00 ? ? ? ? ? 91 SER A OG 16 ATOM 35863 H H . SER A 1 91 ? 0.859 15.520 4.515 1.00 0.00 ? ? ? ? ? 91 SER A H 16 ATOM 35864 H HA . SER A 1 91 ? 2.685 16.517 3.882 1.00 0.00 ? ? ? ? ? 91 SER A HA 16 ATOM 35865 H HB2 . SER A 1 91 ? 4.368 14.332 5.129 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 16 ATOM 35866 H HB3 . SER A 1 91 ? 4.652 16.061 5.122 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 16 ATOM 35867 H HG . SER A 1 91 ? 2.322 15.807 6.359 1.00 0.00 ? ? ? ? ? 91 SER A HG 16 ATOM 35868 N N . ALA A 1 92 ? 4.599 15.330 2.352 1.00 0.00 ? ? ? ? ? 92 ALA A N 16 ATOM 35869 C CA . ALA A 1 92 ? 5.251 14.820 1.158 1.00 0.00 ? ? ? ? ? 92 ALA A CA 16 ATOM 35870 C C . ALA A 1 92 ? 6.521 14.066 1.559 1.00 0.00 ? ? ? ? ? 92 ALA A C 16 ATOM 35871 O O . ALA A 1 92 ? 7.184 13.468 0.713 1.00 0.00 ? ? ? ? ? 92 ALA A O 16 ATOM 35872 C CB . ALA A 1 92 ? 5.538 15.977 0.199 1.00 0.00 ? ? ? ? ? 92 ALA A CB 16 ATOM 35873 H H . ALA A 1 92 ? 5.080 16.078 2.810 1.00 0.00 ? ? ? ? ? 92 ALA A H 16 ATOM 35874 H HA . ALA A 1 92 ? 4.563 14.126 0.675 1.00 0.00 ? ? ? ? ? 92 ALA A HA 16 ATOM 35875 H HB1 . ALA A 1 92 ? 5.429 15.633 -0.829 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 16 ATOM 35876 H HB2 . ALA A 1 92 ? 4.835 16.788 0.387 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 16 ATOM 35877 H HB3 . ALA A 1 92 ? 6.556 16.336 0.356 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 16 ATOM 35878 N N . GLN A 1 93 ? 6.821 14.120 2.848 1.00 0.00 ? ? ? ? ? 93 GLN A N 16 ATOM 35879 C CA . GLN A 1 93 ? 7.999 13.449 3.371 1.00 0.00 ? ? ? ? ? 93 GLN A CA 16 ATOM 35880 C C . GLN A 1 93 ? 7.643 12.035 3.833 1.00 0.00 ? ? ? ? ? 93 GLN A C 16 ATOM 35881 O O . GLN A 1 93 ? 8.455 11.118 3.717 1.00 0.00 ? ? ? ? ? 93 GLN A O 16 ATOM 35882 C CB . GLN A 1 93 ? 8.629 14.255 4.508 1.00 0.00 ? ? ? ? ? 93 GLN A CB 16 ATOM 35883 C CG . GLN A 1 93 ? 9.289 15.529 3.977 1.00 0.00 ? ? ? ? ? 93 GLN A CG 16 ATOM 35884 C CD . GLN A 1 93 ? 10.440 15.970 4.883 1.00 0.00 ? ? ? ? ? 93 GLN A CD 16 ATOM 35885 O OE1 . GLN A 1 93 ? 10.848 15.271 5.797 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 16 ATOM 35886 N NE2 . GLN A 1 93 ? 10.940 17.165 4.582 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 16 ATOM 35887 H H . GLN A 1 93 ? 6.276 14.609 3.529 1.00 0.00 ? ? ? ? ? 93 GLN A H 16 ATOM 35888 H HA . GLN A 1 93 ? 8.699 13.401 2.537 1.00 0.00 ? ? ? ? ? 93 GLN A HA 16 ATOM 35889 H HB2 . GLN A 1 93 ? 7.866 14.516 5.241 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 16 ATOM 35890 H HB3 . GLN A 1 93 ? 9.371 13.645 5.024 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 16 ATOM 35891 H HG2 . GLN A 1 93 ? 9.663 15.356 2.967 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 16 ATOM 35892 H HG3 . GLN A 1 93 ? 8.549 16.326 3.910 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 16 ATOM 35893 H HE21 . GLN A 1 93 ? 10.559 17.688 3.819 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 16 ATOM 35894 H HE22 . GLN A 1 93 ? 11.696 17.541 5.117 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 16 ATOM 35895 N N . ASP A 1 94 ? 6.430 11.902 4.347 1.00 0.00 ? ? ? ? ? 94 ASP A N 16 ATOM 35896 C CA . ASP A 1 94 ? 5.957 10.615 4.828 1.00 0.00 ? ? ? ? ? 94 ASP A CA 16 ATOM 35897 C C . ASP A 1 94 ? 6.277 9.539 3.788 1.00 0.00 ? ? ? ? ? 94 ASP A C 16 ATOM 35898 O O . ASP A 1 94 ? 6.234 9.799 2.587 1.00 0.00 ? ? ? ? ? 94 ASP A O 16 ATOM 35899 C CB . ASP A 1 94 ? 4.442 10.629 5.042 1.00 0.00 ? ? ? ? ? 94 ASP A CB 16 ATOM 35900 C CG . ASP A 1 94 ? 3.608 10.422 3.776 1.00 0.00 ? ? ? ? ? 94 ASP A CG 16 ATOM 35901 O OD1 . ASP A 1 94 ? 3.686 11.305 2.894 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 16 ATOM 35902 O OD2 . ASP A 1 94 ? 2.910 9.387 3.719 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 16 ATOM 35903 H H . ASP A 1 94 ? 5.776 12.653 4.438 1.00 0.00 ? ? ? ? ? 94 ASP A H 16 ATOM 35904 H HA . ASP A 1 94 ? 6.478 10.452 5.771 1.00 0.00 ? ? ? ? ? 94 ASP A HA 16 ATOM 35905 H HB2 . ASP A 1 94 ? 4.184 9.851 5.760 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 16 ATOM 35906 H HB3 . ASP A 1 94 ? 4.163 11.583 5.491 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 16 ATOM 35907 N N . ARG A 1 95 ? 6.590 8.352 4.288 1.00 0.00 ? ? ? ? ? 95 ARG A N 16 ATOM 35908 C CA . ARG A 1 95 ? 6.917 7.236 3.418 1.00 0.00 ? ? ? ? ? 95 ARG A CA 16 ATOM 35909 C C . ARG A 1 95 ? 6.446 5.921 4.042 1.00 0.00 ? ? ? ? ? 95 ARG A C 16 ATOM 35910 O O . ARG A 1 95 ? 6.657 5.682 5.230 1.00 0.00 ? ? ? ? ? 95 ARG A O 16 ATOM 35911 C CB . ARG A 1 95 ? 8.424 7.160 3.162 1.00 0.00 ? ? ? ? ? 95 ARG A CB 16 ATOM 35912 C CG . ARG A 1 95 ? 8.829 8.068 1.999 1.00 0.00 ? ? ? ? ? 95 ARG A CG 16 ATOM 35913 C CD . ARG A 1 95 ? 8.723 7.329 0.663 1.00 0.00 ? ? ? ? ? 95 ARG A CD 16 ATOM 35914 N NE . ARG A 1 95 ? 10.034 6.747 0.302 1.00 0.00 ? ? ? ? ? 95 ARG A NE 16 ATOM 35915 C CZ . ARG A 1 95 ? 10.320 6.229 -0.900 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 16 ATOM 35916 N NH1 . ARG A 1 95 ? 9.389 6.217 -1.864 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 16 ATOM 35917 N NH2 . ARG A 1 95 ? 11.537 5.722 -1.139 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 16 ATOM 35918 H H . ARG A 1 95 ? 6.623 8.149 5.267 1.00 0.00 ? ? ? ? ? 95 ARG A H 16 ATOM 35919 H HA . ARG A 1 95 ? 6.386 7.442 2.489 1.00 0.00 ? ? ? ? ? 95 ARG A HA 16 ATOM 35920 H HB2 . ARG A 1 95 ? 8.964 7.453 4.062 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 16 ATOM 35921 H HB3 . ARG A 1 95 ? 8.707 6.131 2.940 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 16 ATOM 35922 H HG2 . ARG A 1 95 ? 8.189 8.951 1.982 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 16 ATOM 35923 H HG3 . ARG A 1 95 ? 9.851 8.418 2.145 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 16 ATOM 35924 H HD2 . ARG A 1 95 ? 7.972 6.542 0.733 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 16 ATOM 35925 H HD3 . ARG A 1 95 ? 8.393 8.016 -0.116 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 16 ATOM 35926 H HE . ARG A 1 95 ? 10.752 6.740 0.998 1.00 0.00 ? ? ? ? ? 95 ARG A HE 16 ATOM 35927 H HH11 . ARG A 1 95 ? 8.480 6.595 -1.686 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 16 ATOM 35928 H HH12 . ARG A 1 95 ? 9.602 5.830 -2.761 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 16 ATOM 35929 H HH21 . ARG A 1 95 ? 12.233 5.731 -0.421 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 16 ATOM 35930 H HH22 . ARG A 1 95 ? 11.751 5.335 -2.037 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 16 ATOM 35931 N N . PHE A 1 96 ? 5.816 5.102 3.213 1.00 0.00 ? ? ? ? ? 96 PHE A N 16 ATOM 35932 C CA . PHE A 1 96 ? 5.313 3.817 3.668 1.00 0.00 ? ? ? ? ? 96 PHE A CA 16 ATOM 35933 C C . PHE A 1 96 ? 6.197 2.673 3.166 1.00 0.00 ? ? ? ? ? 96 PHE A C 16 ATOM 35934 O O . PHE A 1 96 ? 6.877 2.809 2.150 1.00 0.00 ? ? ? ? ? 96 PHE A O 16 ATOM 35935 C CB . PHE A 1 96 ? 3.908 3.654 3.085 1.00 0.00 ? ? ? ? ? 96 PHE A CB 16 ATOM 35936 C CG . PHE A 1 96 ? 2.851 4.535 3.755 1.00 0.00 ? ? ? ? ? 96 PHE A CG 16 ATOM 35937 C CD1 . PHE A 1 96 ? 2.463 5.698 3.166 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 16 ATOM 35938 C CD2 . PHE A 1 96 ? 2.299 4.154 4.938 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 16 ATOM 35939 C CE1 . PHE A 1 96 ? 1.482 6.515 3.787 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 16 ATOM 35940 C CE2 . PHE A 1 96 ? 1.318 4.971 5.559 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 16 ATOM 35941 C CZ . PHE A 1 96 ? 0.930 6.134 4.971 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 16 ATOM 35942 H H . PHE A 1 96 ? 5.648 5.303 2.248 1.00 0.00 ? ? ? ? ? 96 PHE A H 16 ATOM 35943 H HA . PHE A 1 96 ? 5.327 3.832 4.758 1.00 0.00 ? ? ? ? ? 96 PHE A HA 16 ATOM 35944 H HB2 . PHE A 1 96 ? 3.939 3.886 2.021 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 16 ATOM 35945 H HB3 . PHE A 1 96 ? 3.607 2.610 3.175 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 16 ATOM 35946 H HD1 . PHE A 1 96 ? 2.905 6.003 2.218 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 16 ATOM 35947 H HD2 . PHE A 1 96 ? 2.610 3.222 5.409 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 16 ATOM 35948 H HE1 . PHE A 1 96 ? 1.171 7.447 3.316 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 16 ATOM 35949 H HE2 . PHE A 1 96 ? 0.876 4.666 6.508 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 16 ATOM 35950 H HZ . PHE A 1 96 ? 0.177 6.762 5.448 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 16 ATOM 35951 N N . LEU A 1 97 ? 6.157 1.571 3.900 1.00 0.00 ? ? ? ? ? 97 LEU A N 16 ATOM 35952 C CA . LEU A 1 97 ? 6.945 0.404 3.542 1.00 0.00 ? ? ? ? ? 97 LEU A CA 16 ATOM 35953 C C . LEU A 1 97 ? 6.084 -0.852 3.688 1.00 0.00 ? ? ? ? ? 97 LEU A C 16 ATOM 35954 O O . LEU A 1 97 ? 5.326 -0.981 4.648 1.00 0.00 ? ? ? ? ? 97 LEU A O 16 ATOM 35955 C CB . LEU A 1 97 ? 8.239 0.361 4.357 1.00 0.00 ? ? ? ? ? 97 LEU A CB 16 ATOM 35956 C CG . LEU A 1 97 ? 9.178 -0.811 4.063 1.00 0.00 ? ? ? ? ? 97 LEU A CG 16 ATOM 35957 C CD1 . LEU A 1 97 ? 8.689 -2.090 4.744 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 16 ATOM 35958 C CD2 . LEU A 1 97 ? 9.365 -1.000 2.556 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 16 ATOM 35959 H H . LEU A 1 97 ? 5.600 1.468 4.725 1.00 0.00 ? ? ? ? ? 97 LEU A H 16 ATOM 35960 H HA . LEU A 1 97 ? 7.227 0.509 2.494 1.00 0.00 ? ? ? ? ? 97 LEU A HA 16 ATOM 35961 H HB2 . LEU A 1 97 ? 8.784 1.289 4.185 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 16 ATOM 35962 H HB3 . LEU A 1 97 ? 7.979 0.335 5.415 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 16 ATOM 35963 H HG . LEU A 1 97 ? 10.157 -0.578 4.481 1.00 0.00 ? ? ? ? ? 97 LEU A HG 16 ATOM 35964 H HD11 . LEU A 1 97 ? 7.751 -2.408 4.289 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 16 ATOM 35965 H HD12 . LEU A 1 97 ? 9.435 -2.875 4.624 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 16 ATOM 35966 H HD13 . LEU A 1 97 ? 8.531 -1.899 5.806 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 16 ATOM 35967 H HD21 . LEU A 1 97 ? 10.418 -1.179 2.340 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 16 ATOM 35968 H HD22 . LEU A 1 97 ? 8.775 -1.853 2.221 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 16 ATOM 35969 H HD23 . LEU A 1 97 ? 9.034 -0.102 2.034 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 16 ATOM 35970 N N . ILE A 1 98 ? 6.230 -1.747 2.722 1.00 0.00 ? ? ? ? ? 98 ILE A N 16 ATOM 35971 C CA . ILE A 1 98 ? 5.476 -2.989 2.732 1.00 0.00 ? ? ? ? ? 98 ILE A CA 16 ATOM 35972 C C . ILE A 1 98 ? 6.438 -4.167 2.569 1.00 0.00 ? ? ? ? ? 98 ILE A C 16 ATOM 35973 O O . ILE A 1 98 ? 7.406 -4.083 1.814 1.00 0.00 ? ? ? ? ? 98 ILE A O 16 ATOM 35974 C CB . ILE A 1 98 ? 4.368 -2.950 1.677 1.00 0.00 ? ? ? ? ? 98 ILE A CB 16 ATOM 35975 C CG1 . ILE A 1 98 ? 3.271 -1.958 2.071 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 16 ATOM 35976 C CG2 . ILE A 1 98 ? 3.808 -4.350 1.418 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 16 ATOM 35977 C CD1 . ILE A 1 98 ? 2.866 -1.087 0.880 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 16 ATOM 35978 H H . ILE A 1 98 ? 6.850 -1.635 1.945 1.00 0.00 ? ? ? ? ? 98 ILE A H 16 ATOM 35979 H HA . ILE A 1 98 ? 4.992 -3.070 3.705 1.00 0.00 ? ? ? ? ? 98 ILE A HA 16 ATOM 35980 H HB . ILE A 1 98 ? 4.799 -2.598 0.741 1.00 0.00 ? ? ? ? ? 98 ILE A HB 16 ATOM 35981 H HG12 . ILE A 1 98 ? 2.401 -2.501 2.441 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 16 ATOM 35982 H HG13 . ILE A 1 98 ? 3.623 -1.326 2.885 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 16 ATOM 35983 H HG21 . ILE A 1 98 ? 2.952 -4.281 0.747 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 16 ATOM 35984 H HG22 . ILE A 1 98 ? 4.579 -4.971 0.961 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 16 ATOM 35985 H HG23 . ILE A 1 98 ? 3.495 -4.797 2.362 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 16 ATOM 35986 H HD11 . ILE A 1 98 ? 3.687 -1.048 0.163 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 16 ATOM 35987 H HD12 . ILE A 1 98 ? 1.985 -1.514 0.400 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 16 ATOM 35988 H HD13 . ILE A 1 98 ? 2.639 -0.079 1.227 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 16 ATOM 35989 N N . MET A 1 99 ? 6.139 -5.238 3.289 1.00 0.00 ? ? ? ? ? 99 MET A N 16 ATOM 35990 C CA . MET A 1 99 ? 6.966 -6.432 3.235 1.00 0.00 ? ? ? ? ? 99 MET A CA 16 ATOM 35991 C C . MET A 1 99 ? 6.171 -7.625 2.699 1.00 0.00 ? ? ? ? ? 99 MET A C 16 ATOM 35992 O O . MET A 1 99 ? 4.946 -7.657 2.805 1.00 0.00 ? ? ? ? ? 99 MET A O 16 ATOM 35993 C CB . MET A 1 99 ? 7.490 -6.754 4.635 1.00 0.00 ? ? ? ? ? 99 MET A CB 16 ATOM 35994 C CG . MET A 1 99 ? 8.103 -5.515 5.290 1.00 0.00 ? ? ? ? ? 99 MET A CG 16 ATOM 35995 S SD . MET A 1 99 ? 7.971 -5.635 7.066 1.00 0.00 ? ? ? ? ? 99 MET A SD 16 ATOM 35996 C CE . MET A 1 99 ? 8.118 -7.402 7.270 1.00 0.00 ? ? ? ? ? 99 MET A CE 16 ATOM 35997 H H . MET A 1 99 ? 5.350 -5.298 3.901 1.00 0.00 ? ? ? ? ? 99 MET A H 16 ATOM 35998 H HA . MET A 1 99 ? 7.780 -6.192 2.551 1.00 0.00 ? ? ? ? ? 99 MET A HA 16 ATOM 35999 H HB2 . MET A 1 99 ? 6.676 -7.132 5.254 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 16 ATOM 36000 H HB3 . MET A 1 99 ? 8.237 -7.546 4.574 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 16 ATOM 36001 H HG2 . MET A 1 99 ? 9.150 -5.421 5.001 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 16 ATOM 36002 H HG3 . MET A 1 99 ? 7.593 -4.618 4.939 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 16 ATOM 36003 H HE1 . MET A 1 99 ? 8.790 -7.801 6.510 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 16 ATOM 36004 H HE2 . MET A 1 99 ? 8.518 -7.622 8.259 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 16 ATOM 36005 H HE3 . MET A 1 99 ? 7.136 -7.863 7.164 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 16 ATOM 36006 N N . ALA A 1 100 ? 6.901 -8.576 2.135 1.00 0.00 ? ? ? ? ? 100 ALA A N 16 ATOM 36007 C CA . ALA A 1 100 ? 6.280 -9.767 1.583 1.00 0.00 ? ? ? ? ? 100 ALA A CA 16 ATOM 36008 C C . ALA A 1 100 ? 7.316 -10.891 1.513 1.00 0.00 ? ? ? ? ? 100 ALA A C 16 ATOM 36009 O O . ALA A 1 100 ? 8.383 -10.721 0.926 1.00 0.00 ? ? ? ? ? 100 ALA A O 16 ATOM 36010 C CB . ALA A 1 100 ? 5.679 -9.442 0.214 1.00 0.00 ? ? ? ? ? 100 ALA A CB 16 ATOM 36011 H H . ALA A 1 100 ? 7.897 -8.541 2.053 1.00 0.00 ? ? ? ? ? 100 ALA A H 16 ATOM 36012 H HA . ALA A 1 100 ? 5.477 -10.066 2.257 1.00 0.00 ? ? ? ? ? 100 ALA A HA 16 ATOM 36013 H HB1 . ALA A 1 100 ? 6.104 -10.109 -0.537 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 16 ATOM 36014 H HB2 . ALA A 1 100 ? 4.599 -9.578 0.250 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 16 ATOM 36015 H HB3 . ALA A 1 100 ? 5.908 -8.409 -0.047 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 16 ATOM 36016 N N . ALA A 1 101 ? 6.965 -12.015 2.120 1.00 0.00 ? ? ? ? ? 101 ALA A N 16 ATOM 36017 C CA . ALA A 1 101 ? 7.850 -13.167 2.134 1.00 0.00 ? ? ? ? ? 101 ALA A CA 16 ATOM 36018 C C . ALA A 1 101 ? 7.033 -14.437 1.890 1.00 0.00 ? ? ? ? ? 101 ALA A C 16 ATOM 36019 O O . ALA A 1 101 ? 5.989 -14.636 2.510 1.00 0.00 ? ? ? ? ? 101 ALA A O 16 ATOM 36020 C CB . ALA A 1 101 ? 8.612 -13.209 3.461 1.00 0.00 ? ? ? ? ? 101 ALA A CB 16 ATOM 36021 H H . ALA A 1 101 ? 6.095 -12.145 2.596 1.00 0.00 ? ? ? ? ? 101 ALA A H 16 ATOM 36022 H HA . ALA A 1 101 ? 8.567 -13.044 1.322 1.00 0.00 ? ? ? ? ? 101 ALA A HA 16 ATOM 36023 H HB1 . ALA A 1 101 ? 8.661 -14.238 3.819 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 16 ATOM 36024 H HB2 . ALA A 1 101 ? 9.622 -12.828 3.312 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 16 ATOM 36025 H HB3 . ALA A 1 101 ? 8.095 -12.593 4.196 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 16 ATOM 36026 N N . GLU A 1 102 ? 7.538 -15.263 0.986 1.00 0.00 ? ? ? ? ? 102 GLU A N 16 ATOM 36027 C CA . GLU A 1 102 ? 6.868 -16.508 0.652 1.00 0.00 ? ? ? ? ? 102 GLU A CA 16 ATOM 36028 C C . GLU A 1 102 ? 6.936 -17.480 1.831 1.00 0.00 ? ? ? ? ? 102 GLU A C 16 ATOM 36029 O O . GLU A 1 102 ? 8.020 -17.904 2.229 1.00 0.00 ? ? ? ? ? 102 GLU A O 16 ATOM 36030 C CB . GLU A 1 102 ? 7.467 -17.133 -0.609 1.00 0.00 ? ? ? ? ? 102 GLU A CB 16 ATOM 36031 C CG . GLU A 1 102 ? 6.368 -17.623 -1.554 1.00 0.00 ? ? ? ? ? 102 GLU A CG 16 ATOM 36032 C CD . GLU A 1 102 ? 6.893 -18.720 -2.482 1.00 0.00 ? ? ? ? ? 102 GLU A CD 16 ATOM 36033 O OE1 . GLU A 1 102 ? 7.181 -19.818 -1.958 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 16 ATOM 36034 O OE2 . GLU A 1 102 ? 6.993 -18.437 -3.696 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 16 ATOM 36035 H H . GLU A 1 102 ? 8.388 -15.093 0.486 1.00 0.00 ? ? ? ? ? 102 GLU A H 16 ATOM 36036 H HA . GLU A 1 102 ? 5.830 -16.235 0.457 1.00 0.00 ? ? ? ? ? 102 GLU A HA 16 ATOM 36037 H HB2 . GLU A 1 102 ? 8.092 -16.400 -1.121 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 16 ATOM 36038 H HB3 . GLU A 1 102 ? 8.114 -17.966 -0.335 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 16 ATOM 36039 H HG2 . GLU A 1 102 ? 5.528 -18.003 -0.974 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 16 ATOM 36040 H HG3 . GLU A 1 102 ? 5.995 -16.788 -2.147 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 16 ATOM 36041 N N . MET A 1 103 ? 5.765 -17.805 2.358 1.00 0.00 ? ? ? ? ? 103 MET A N 16 ATOM 36042 C CA . MET A 1 103 ? 5.678 -18.719 3.484 1.00 0.00 ? ? ? ? ? 103 MET A CA 16 ATOM 36043 C C . MET A 1 103 ? 5.578 -20.169 3.006 1.00 0.00 ? ? ? ? ? 103 MET A C 16 ATOM 36044 O O . MET A 1 103 ? 5.441 -20.425 1.811 1.00 0.00 ? ? ? ? ? 103 MET A O 16 ATOM 36045 C CB . MET A 1 103 ? 4.450 -18.374 4.329 1.00 0.00 ? ? ? ? ? 103 MET A CB 16 ATOM 36046 C CG . MET A 1 103 ? 4.698 -17.121 5.170 1.00 0.00 ? ? ? ? ? 103 MET A CG 16 ATOM 36047 S SD . MET A 1 103 ? 3.239 -16.723 6.118 1.00 0.00 ? ? ? ? ? 103 MET A SD 16 ATOM 36048 C CE . MET A 1 103 ? 3.819 -17.118 7.760 1.00 0.00 ? ? ? ? ? 103 MET A CE 16 ATOM 36049 H H . MET A 1 103 ? 4.887 -17.455 2.029 1.00 0.00 ? ? ? ? ? 103 MET A H 16 ATOM 36050 H HA . MET A 1 103 ? 6.600 -18.578 4.047 1.00 0.00 ? ? ? ? ? 103 MET A HA 16 ATOM 36051 H HB2 . MET A 1 103 ? 3.590 -18.216 3.679 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 16 ATOM 36052 H HB3 . MET A 1 103 ? 4.206 -19.212 4.982 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 16 ATOM 36053 H HG2 . MET A 1 103 ? 5.543 -17.283 5.839 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 16 ATOM 36054 H HG3 . MET A 1 103 ? 4.961 -16.284 4.523 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 16 ATOM 36055 H HE1 . MET A 1 103 ? 4.563 -16.384 8.069 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 16 ATOM 36056 H HE2 . MET A 1 103 ? 2.980 -17.100 8.455 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 16 ATOM 36057 H HE3 . MET A 1 103 ? 4.268 -18.111 7.757 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 16 ATOM 36058 N N . GLU A 1 104 ? 5.650 -21.081 3.965 1.00 0.00 ? ? ? ? ? 104 GLU A N 16 ATOM 36059 C CA . GLU A 1 104 ? 5.569 -22.499 3.657 1.00 0.00 ? ? ? ? ? 104 GLU A CA 16 ATOM 36060 C C . GLU A 1 104 ? 4.116 -22.974 3.722 1.00 0.00 ? ? ? ? ? 104 GLU A C 16 ATOM 36061 O O . GLU A 1 104 ? 3.197 -22.162 3.810 1.00 0.00 ? ? ? ? ? 104 GLU A O 16 ATOM 36062 C CB . GLU A 1 104 ? 6.456 -23.316 4.599 1.00 0.00 ? ? ? ? ? 104 GLU A CB 16 ATOM 36063 C CG . GLU A 1 104 ? 7.876 -23.441 4.043 1.00 0.00 ? ? ? ? ? 104 GLU A CG 16 ATOM 36064 C CD . GLU A 1 104 ? 8.148 -24.863 3.548 1.00 0.00 ? ? ? ? ? 104 GLU A CD 16 ATOM 36065 O OE1 . GLU A 1 104 ? 8.256 -25.755 4.416 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 16 ATOM 36066 O OE2 . GLU A 1 104 ? 8.240 -25.025 2.312 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 16 ATOM 36067 H H . GLU A 1 104 ? 5.761 -20.865 4.935 1.00 0.00 ? ? ? ? ? 104 GLU A H 16 ATOM 36068 H HA . GLU A 1 104 ? 5.945 -22.596 2.638 1.00 0.00 ? ? ? ? ? 104 GLU A HA 16 ATOM 36069 H HB2 . GLU A 1 104 ? 6.486 -22.841 5.579 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 16 ATOM 36070 H HB3 . GLU A 1 104 ? 6.028 -24.308 4.738 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 16 ATOM 36071 H HG2 . GLU A 1 104 ? 8.014 -22.734 3.225 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 16 ATOM 36072 H HG3 . GLU A 1 104 ? 8.598 -23.178 4.816 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 16 ATOM 36073 N N . GLN A 1 105 ? 3.955 -24.288 3.677 1.00 0.00 ? ? ? ? ? 105 GLN A N 16 ATOM 36074 C CA . GLN A 1 105 ? 2.629 -24.882 3.730 1.00 0.00 ? ? ? ? ? 105 GLN A CA 16 ATOM 36075 C C . GLN A 1 105 ? 1.868 -24.372 4.955 1.00 0.00 ? ? ? ? ? 105 GLN A C 16 ATOM 36076 O O . GLN A 1 105 ? 1.056 -23.454 4.849 1.00 0.00 ? ? ? ? ? 105 GLN A O 16 ATOM 36077 C CB . GLN A 1 105 ? 2.712 -26.409 3.732 1.00 0.00 ? ? ? ? ? 105 GLN A CB 16 ATOM 36078 C CG . GLN A 1 105 ? 3.304 -26.928 2.420 1.00 0.00 ? ? ? ? ? 105 GLN A CG 16 ATOM 36079 C CD . GLN A 1 105 ? 2.231 -27.022 1.333 1.00 0.00 ? ? ? ? ? 105 GLN A CD 16 ATOM 36080 O OE1 . GLN A 1 105 ? 1.119 -26.543 1.480 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 16 ATOM 36081 N NE2 . GLN A 1 105 ? 2.625 -27.665 0.238 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 16 ATOM 36082 H H . GLN A 1 105 ? 4.708 -24.942 3.605 1.00 0.00 ? ? ? ? ? 105 GLN A H 16 ATOM 36083 H HA . GLN A 1 105 ? 2.128 -24.552 2.820 1.00 0.00 ? ? ? ? ? 105 GLN A HA 16 ATOM 36084 H HB2 . GLN A 1 105 ? 3.325 -26.743 4.569 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 16 ATOM 36085 H HB3 . GLN A 1 105 ? 1.717 -26.831 3.878 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 16 ATOM 36086 H HG2 . GLN A 1 105 ? 4.104 -26.265 2.090 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 16 ATOM 36087 H HG3 . GLN A 1 105 ? 3.750 -27.909 2.581 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 16 ATOM 36088 H HE21 . GLN A 1 105 ? 3.553 -28.035 0.181 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 16 ATOM 36089 H HE22 . GLN A 1 105 ? 1.994 -27.779 -0.530 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 16 ATOM 36090 N N . SER A 1 106 ? 2.158 -24.990 6.091 1.00 0.00 ? ? ? ? ? 106 SER A N 16 ATOM 36091 C CA . SER A 1 106 ? 1.511 -24.611 7.335 1.00 0.00 ? ? ? ? ? 106 SER A CA 16 ATOM 36092 C C . SER A 1 106 ? 1.800 -23.141 7.649 1.00 0.00 ? ? ? ? ? 106 SER A C 16 ATOM 36093 O O . SER A 1 106 ? 2.955 -22.719 7.652 1.00 0.00 ? ? ? ? ? 106 SER A O 16 ATOM 36094 C CB . SER A 1 106 ? 1.974 -25.501 8.491 1.00 0.00 ? ? ? ? ? 106 SER A CB 16 ATOM 36095 O OG . SER A 1 106 ? 0.926 -26.337 8.973 1.00 0.00 ? ? ? ? ? 106 SER A OG 16 ATOM 36096 H H . SER A 1 106 ? 2.819 -25.736 6.169 1.00 0.00 ? ? ? ? ? 106 SER A H 16 ATOM 36097 H HA . SER A 1 106 ? 0.445 -24.763 7.165 1.00 0.00 ? ? ? ? ? 106 SER A HA 16 ATOM 36098 H HB2 . SER A 1 106 ? 2.808 -26.120 8.160 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 16 ATOM 36099 H HB3 . SER A 1 106 ? 2.343 -24.876 9.304 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 16 ATOM 36100 H HG . SER A 1 106 ? 0.363 -26.656 8.211 1.00 0.00 ? ? ? ? ? 106 SER A HG 16 ATOM 36101 N N . SER A 1 107 ? 0.731 -22.402 7.905 1.00 0.00 ? ? ? ? ? 107 SER A N 16 ATOM 36102 C CA . SER A 1 107 ? 0.855 -20.989 8.219 1.00 0.00 ? ? ? ? ? 107 SER A CA 16 ATOM 36103 C C . SER A 1 107 ? -0.468 -20.458 8.774 1.00 0.00 ? ? ? ? ? 107 SER A C 16 ATOM 36104 O O . SER A 1 107 ? -1.446 -20.327 8.040 1.00 0.00 ? ? ? ? ? 107 SER A O 16 ATOM 36105 C CB . SER A 1 107 ? 1.274 -20.186 6.986 1.00 0.00 ? ? ? ? ? 107 SER A CB 16 ATOM 36106 O OG . SER A 1 107 ? 2.388 -20.773 6.319 1.00 0.00 ? ? ? ? ? 107 SER A OG 16 ATOM 36107 H H . SER A 1 107 ? -0.206 -22.753 7.900 1.00 0.00 ? ? ? ? ? 107 SER A H 16 ATOM 36108 H HA . SER A 1 107 ? 1.639 -20.929 8.974 1.00 0.00 ? ? ? ? ? 107 SER A HA 16 ATOM 36109 H HB2 . SER A 1 107 ? 0.433 -20.118 6.295 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 16 ATOM 36110 H HB3 . SER A 1 107 ? 1.524 -19.168 7.284 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 16 ATOM 36111 H HG . SER A 1 107 ? 2.093 -21.578 5.804 1.00 0.00 ? ? ? ? ? 107 SER A HG 16 ATOM 36112 N N . GLY A 1 108 ? -0.456 -20.166 10.067 1.00 0.00 ? ? ? ? ? 108 GLY A N 16 ATOM 36113 C CA . GLY A 1 108 ? -1.642 -19.652 10.729 1.00 0.00 ? ? ? ? ? 108 GLY A CA 16 ATOM 36114 C C . GLY A 1 108 ? -1.799 -18.150 10.485 1.00 0.00 ? ? ? ? ? 108 GLY A C 16 ATOM 36115 O O . GLY A 1 108 ? -2.808 -17.557 10.866 1.00 0.00 ? ? ? ? ? 108 GLY A O 16 ATOM 36116 H H . GLY A 1 108 ? 0.344 -20.276 10.657 1.00 0.00 ? ? ? ? ? 108 GLY A H 16 ATOM 36117 H HA2 . GLY A 1 108 ? -2.524 -20.178 10.362 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 16 ATOM 36118 H HA3 . GLY A 1 108 ? -1.578 -19.846 11.800 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 16 ATOM 36119 N N . THR A 1 109 ? -0.786 -17.577 9.852 1.00 0.00 ? ? ? ? ? 109 THR A N 16 ATOM 36120 C CA . THR A 1 109 ? -0.798 -16.155 9.553 1.00 0.00 ? ? ? ? ? 109 THR A CA 16 ATOM 36121 C C . THR A 1 109 ? -1.229 -15.355 10.784 1.00 0.00 ? ? ? ? ? 109 THR A C 16 ATOM 36122 O O . THR A 1 109 ? -1.905 -14.334 10.660 1.00 0.00 ? ? ? ? ? 109 THR A O 16 ATOM 36123 C CB . THR A 1 109 ? -1.702 -15.935 8.339 1.00 0.00 ? ? ? ? ? 109 THR A CB 16 ATOM 36124 O OG1 . THR A 1 109 ? -2.942 -16.526 8.717 1.00 0.00 ? ? ? ? ? 109 THR A OG1 16 ATOM 36125 C CG2 . THR A 1 109 ? -1.257 -16.750 7.122 1.00 0.00 ? ? ? ? ? 109 THR A CG2 16 ATOM 36126 H H . THR A 1 109 ? 0.031 -18.066 9.546 1.00 0.00 ? ? ? ? ? 109 THR A H 16 ATOM 36127 H HA . THR A 1 109 ? 0.218 -15.846 9.311 1.00 0.00 ? ? ? ? ? 109 THR A HA 16 ATOM 36128 H HB . THR A 1 109 ? -1.773 -14.876 8.093 1.00 0.00 ? ? ? ? ? 109 THR A HB 16 ATOM 36129 H HG1 . THR A 1 109 ? -3.674 -15.846 8.669 1.00 0.00 ? ? ? ? ? 109 THR A HG1 16 ATOM 36130 H HG21 . THR A 1 109 ? -0.219 -16.513 6.887 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 16 ATOM 36131 H HG22 . THR A 1 109 ? -1.346 -17.813 7.345 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 16 ATOM 36132 H HG23 . THR A 1 109 ? -1.888 -16.503 6.269 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 16 ATOM 36133 N N . GLY A 1 110 ? -0.821 -15.849 11.944 1.00 0.00 ? ? ? ? ? 110 GLY A N 16 ATOM 36134 C CA . GLY A 1 110 ? -1.157 -15.192 13.196 1.00 0.00 ? ? ? ? ? 110 GLY A CA 16 ATOM 36135 C C . GLY A 1 110 ? -0.141 -14.099 13.532 1.00 0.00 ? ? ? ? ? 110 GLY A C 16 ATOM 36136 O O . GLY A 1 110 ? 0.649 -13.697 12.678 1.00 0.00 ? ? ? ? ? 110 GLY A O 16 ATOM 36137 H H . GLY A 1 110 ? -0.272 -16.679 12.036 1.00 0.00 ? ? ? ? ? 110 GLY A H 16 ATOM 36138 H HA2 . GLY A 1 110 ? -2.154 -14.759 13.128 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 16 ATOM 36139 H HA3 . GLY A 1 110 ? -1.184 -15.928 14.000 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 16 ATOM 36140 N N . PRO A 1 111 ? -0.196 -13.635 14.809 1.00 0.00 ? ? ? ? ? 111 PRO A N 16 ATOM 36141 C CA . PRO A 1 111 ? 0.710 -12.596 15.268 1.00 0.00 ? ? ? ? ? 111 PRO A CA 16 ATOM 36142 C C . PRO A 1 111 ? 2.116 -13.154 15.494 1.00 0.00 ? ? ? ? ? 111 PRO A C 16 ATOM 36143 O O . PRO A 1 111 ? 3.093 -12.408 15.486 1.00 0.00 ? ? ? ? ? 111 PRO A O 16 ATOM 36144 C CB . PRO A 1 111 ? 0.075 -12.053 16.537 1.00 0.00 ? ? ? ? ? 111 PRO A CB 16 ATOM 36145 C CG . PRO A 1 111 ? -0.913 -13.113 16.996 1.00 0.00 ? ? ? ? ? 111 PRO A CG 16 ATOM 36146 C CD . PRO A 1 111 ? -1.118 -14.087 15.847 1.00 0.00 ? ? ? ? ? 111 PRO A CD 16 ATOM 36147 H HA . PRO A 1 111 ? 0.807 -11.887 14.569 1.00 0.00 ? ? ? ? ? 111 PRO A HA 16 ATOM 36148 H HB2 . PRO A 1 111 ? 0.829 -11.865 17.302 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 16 ATOM 36149 H HB3 . PRO A 1 111 ? -0.429 -11.105 16.348 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 16 ATOM 36150 H HG2 . PRO A 1 111 ? -0.533 -13.634 17.875 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 16 ATOM 36151 H HG3 . PRO A 1 111 ? -1.860 -12.655 17.281 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 16 ATOM 36152 H HD2 . PRO A 1 111 ? -0.901 -15.111 16.151 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 16 ATOM 36153 H HD3 . PRO A 1 111 ? -2.149 -14.072 15.494 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 16 ATOM 36154 N N . ALA A 1 112 ? 2.174 -14.463 15.691 1.00 0.00 ? ? ? ? ? 112 ALA A N 16 ATOM 36155 C CA . ALA A 1 112 ? 3.444 -15.131 15.920 1.00 0.00 ? ? ? ? ? 112 ALA A CA 16 ATOM 36156 C C . ALA A 1 112 ? 3.995 -15.639 14.586 1.00 0.00 ? ? ? ? ? 112 ALA A C 16 ATOM 36157 O O . ALA A 1 112 ? 5.033 -15.171 14.121 1.00 0.00 ? ? ? ? ? 112 ALA A O 16 ATOM 36158 C CB . ALA A 1 112 ? 3.254 -16.256 16.939 1.00 0.00 ? ? ? ? ? 112 ALA A CB 16 ATOM 36159 H H . ALA A 1 112 ? 1.374 -15.064 15.697 1.00 0.00 ? ? ? ? ? 112 ALA A H 16 ATOM 36160 H HA . ALA A 1 112 ? 4.135 -14.396 16.333 1.00 0.00 ? ? ? ? ? 112 ALA A HA 16 ATOM 36161 H HB1 . ALA A 1 112 ? 2.793 -17.114 16.450 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 16 ATOM 36162 H HB2 . ALA A 1 112 ? 4.223 -16.546 17.345 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 16 ATOM 36163 H HB3 . ALA A 1 112 ? 2.610 -15.909 17.747 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 16 ATOM 36164 N N . GLU A 1 113 ? 3.275 -16.590 14.009 1.00 0.00 ? ? ? ? ? 113 GLU A N 16 ATOM 36165 C CA . GLU A 1 113 ? 3.679 -17.167 12.738 1.00 0.00 ? ? ? ? ? 113 GLU A CA 16 ATOM 36166 C C . GLU A 1 113 ? 4.391 -16.118 11.881 1.00 0.00 ? ? ? ? ? 113 GLU A C 16 ATOM 36167 O O . GLU A 1 113 ? 5.385 -16.420 11.222 1.00 0.00 ? ? ? ? ? 113 GLU A O 16 ATOM 36168 C CB . GLU A 1 113 ? 2.477 -17.756 11.997 1.00 0.00 ? ? ? ? ? 113 GLU A CB 16 ATOM 36169 C CG . GLU A 1 113 ? 2.086 -19.115 12.580 1.00 0.00 ? ? ? ? ? 113 GLU A CG 16 ATOM 36170 C CD . GLU A 1 113 ? 2.487 -20.252 11.638 1.00 0.00 ? ? ? ? ? 113 GLU A CD 16 ATOM 36171 O OE1 . GLU A 1 113 ? 3.663 -20.251 11.216 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 16 ATOM 36172 O OE2 . GLU A 1 113 ? 1.608 -21.097 11.362 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 16 ATOM 36173 H H . GLU A 1 113 ? 2.432 -16.965 14.394 1.00 0.00 ? ? ? ? ? 113 GLU A H 16 ATOM 36174 H HA . GLU A 1 113 ? 4.371 -17.970 12.991 1.00 0.00 ? ? ? ? ? 113 GLU A HA 16 ATOM 36175 H HB2 . GLU A 1 113 ? 1.633 -17.071 12.063 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 16 ATOM 36176 H HB3 . GLU A 1 113 ? 2.716 -17.866 10.939 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 16 ATOM 36177 H HG2 . GLU A 1 113 ? 2.568 -19.252 13.548 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 16 ATOM 36178 H HG3 . GLU A 1 113 ? 1.010 -19.144 12.753 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 16 ATOM 36179 N N . LEU A 1 114 ? 3.856 -14.907 11.919 1.00 0.00 ? ? ? ? ? 114 LEU A N 16 ATOM 36180 C CA . LEU A 1 114 ? 4.428 -13.812 11.154 1.00 0.00 ? ? ? ? ? 114 LEU A CA 16 ATOM 36181 C C . LEU A 1 114 ? 5.750 -13.384 11.794 1.00 0.00 ? ? ? ? ? 114 LEU A C 16 ATOM 36182 O O . LEU A 1 114 ? 6.818 -13.595 11.221 1.00 0.00 ? ? ? ? ? 114 LEU A O 16 ATOM 36183 C CB . LEU A 1 114 ? 3.417 -12.672 11.012 1.00 0.00 ? ? ? ? ? 114 LEU A CB 16 ATOM 36184 C CG . LEU A 1 114 ? 2.319 -12.876 9.965 1.00 0.00 ? ? ? ? ? 114 LEU A CG 16 ATOM 36185 C CD1 . LEU A 1 114 ? 2.890 -12.789 8.549 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 16 ATOM 36186 C CD2 . LEU A 1 114 ? 1.572 -14.189 10.203 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 16 ATOM 36187 H H . LEU A 1 114 ? 3.047 -14.669 12.457 1.00 0.00 ? ? ? ? ? 114 LEU A H 16 ATOM 36188 H HA . LEU A 1 114 ? 4.634 -14.186 10.151 1.00 0.00 ? ? ? ? ? 114 LEU A HA 16 ATOM 36189 H HB2 . LEU A 1 114 ? 2.942 -12.511 11.980 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 16 ATOM 36190 H HB3 . LEU A 1 114 ? 3.960 -11.760 10.767 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 16 ATOM 36191 H HG . LEU A 1 114 ? 1.594 -12.069 10.070 1.00 0.00 ? ? ? ? ? 114 LEU A HG 16 ATOM 36192 H HD11 . LEU A 1 114 ? 2.273 -13.381 7.872 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 16 ATOM 36193 H HD12 . LEU A 1 114 ? 2.894 -11.750 8.221 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 16 ATOM 36194 H HD13 . LEU A 1 114 ? 3.909 -13.176 8.543 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 16 ATOM 36195 H HD21 . LEU A 1 114 ? 0.504 -14.032 10.052 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 16 ATOM 36196 H HD22 . LEU A 1 114 ? 1.931 -14.944 9.503 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 16 ATOM 36197 H HD23 . LEU A 1 114 ? 1.748 -14.528 11.224 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 16 ATOM 36198 N N . SER A 1 115 ? 5.635 -12.792 12.974 1.00 0.00 ? ? ? ? ? 115 SER A N 16 ATOM 36199 C CA . SER A 1 115 ? 6.808 -12.333 13.698 1.00 0.00 ? ? ? ? ? 115 SER A CA 16 ATOM 36200 C C . SER A 1 115 ? 7.891 -13.415 13.680 1.00 0.00 ? ? ? ? ? 115 SER A C 16 ATOM 36201 O O . SER A 1 115 ? 9.081 -13.107 13.681 1.00 0.00 ? ? ? ? ? 115 SER A O 16 ATOM 36202 C CB . SER A 1 115 ? 6.455 -11.960 15.139 1.00 0.00 ? ? ? ? ? 115 SER A CB 16 ATOM 36203 O OG . SER A 1 115 ? 6.594 -10.562 15.378 1.00 0.00 ? ? ? ? ? 115 SER A OG 16 ATOM 36204 H H . SER A 1 115 ? 4.763 -12.625 13.433 1.00 0.00 ? ? ? ? ? 115 SER A H 16 ATOM 36205 H HA . SER A 1 115 ? 7.147 -11.444 13.166 1.00 0.00 ? ? ? ? ? 115 SER A HA 16 ATOM 36206 H HB2 . SER A 1 115 ? 5.430 -12.264 15.351 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 16 ATOM 36207 H HB3 . SER A 1 115 ? 7.099 -12.511 15.825 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 16 ATOM 36208 H HG . SER A 1 115 ? 6.381 -10.355 16.333 1.00 0.00 ? ? ? ? ? 115 SER A HG 16 ATOM 36209 N N . GLN A 1 116 ? 7.438 -14.660 13.664 1.00 0.00 ? ? ? ? ? 116 GLN A N 16 ATOM 36210 C CA . GLN A 1 116 ? 8.352 -15.789 13.646 1.00 0.00 ? ? ? ? ? 116 GLN A CA 16 ATOM 36211 C C . GLN A 1 116 ? 8.866 -16.033 12.226 1.00 0.00 ? ? ? ? ? 116 GLN A C 16 ATOM 36212 O O . GLN A 1 116 ? 9.994 -16.486 12.039 1.00 0.00 ? ? ? ? ? 116 GLN A O 16 ATOM 36213 C CB . GLN A 1 116 ? 7.685 -17.044 14.212 1.00 0.00 ? ? ? ? ? 116 GLN A CB 16 ATOM 36214 C CG . GLN A 1 116 ? 7.104 -16.777 15.602 1.00 0.00 ? ? ? ? ? 116 GLN A CG 16 ATOM 36215 C CD . GLN A 1 116 ? 7.615 -17.802 16.616 1.00 0.00 ? ? ? ? ? 116 GLN A CD 16 ATOM 36216 O OE1 . GLN A 1 116 ? 7.925 -18.936 16.290 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 16 ATOM 36217 N NE2 . GLN A 1 116 ? 7.687 -17.341 17.862 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 16 ATOM 36218 H H . GLN A 1 116 ? 6.467 -14.902 13.664 1.00 0.00 ? ? ? ? ? 116 GLN A H 16 ATOM 36219 H HA . GLN A 1 116 ? 9.180 -15.501 14.294 1.00 0.00 ? ? ? ? ? 116 GLN A HA 16 ATOM 36220 H HB2 . GLN A 1 116 ? 6.893 -17.374 13.540 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 16 ATOM 36221 H HB3 . GLN A 1 116 ? 8.413 -17.854 14.268 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 16 ATOM 36222 H HG2 . GLN A 1 116 ? 7.375 -15.772 15.926 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 16 ATOM 36223 H HG3 . GLN A 1 116 ? 6.015 -16.816 15.558 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 16 ATOM 36224 H HE21 . GLN A 1 116 ? 7.417 -16.399 18.062 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 16 ATOM 36225 H HE22 . GLN A 1 116 ? 8.010 -17.937 18.597 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 16 ATOM 36226 N N . PHE A 1 117 ? 8.012 -15.723 11.261 1.00 0.00 ? ? ? ? ? 117 PHE A N 16 ATOM 36227 C CA . PHE A 1 117 ? 8.365 -15.903 9.863 1.00 0.00 ? ? ? ? ? 117 PHE A CA 16 ATOM 36228 C C . PHE A 1 117 ? 9.158 -14.704 9.339 1.00 0.00 ? ? ? ? ? 117 PHE A C 16 ATOM 36229 O O . PHE A 1 117 ? 9.878 -14.817 8.347 1.00 0.00 ? ? ? ? ? 117 PHE A O 16 ATOM 36230 C CB . PHE A 1 117 ? 7.055 -16.014 9.081 1.00 0.00 ? ? ? ? ? 117 PHE A CB 16 ATOM 36231 C CG . PHE A 1 117 ? 7.239 -16.084 7.564 1.00 0.00 ? ? ? ? ? 117 PHE A CG 16 ATOM 36232 C CD1 . PHE A 1 117 ? 6.941 -15.004 6.792 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 16 ATOM 36233 C CD2 . PHE A 1 117 ? 7.701 -17.226 6.987 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 16 ATOM 36234 C CE1 . PHE A 1 117 ? 7.112 -15.069 5.384 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 16 ATOM 36235 C CE2 . PHE A 1 117 ? 7.872 -17.290 5.579 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 16 ATOM 36236 C CZ . PHE A 1 117 ? 7.574 -16.211 4.807 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 16 ATOM 36237 H H . PHE A 1 117 ? 7.096 -15.355 11.421 1.00 0.00 ? ? ? ? ? 117 PHE A H 16 ATOM 36238 H HA . PHE A 1 117 ? 8.981 -16.800 9.798 1.00 0.00 ? ? ? ? ? 117 PHE A HA 16 ATOM 36239 H HB2 . PHE A 1 117 ? 6.520 -16.904 9.413 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 16 ATOM 36240 H HB3 . PHE A 1 117 ? 6.427 -15.156 9.322 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 16 ATOM 36241 H HD1 . PHE A 1 117 ? 6.571 -14.090 7.255 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 16 ATOM 36242 H HD2 . PHE A 1 117 ? 7.940 -18.091 7.606 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 16 ATOM 36243 H HE1 . PHE A 1 117 ? 6.873 -14.204 4.766 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 16 ATOM 36244 H HE2 . PHE A 1 117 ? 8.243 -18.205 5.117 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 16 ATOM 36245 H HZ . PHE A 1 117 ? 7.705 -16.261 3.726 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 16 ATOM 36246 N N . TRP A 1 118 ? 9.000 -13.584 10.028 1.00 0.00 ? ? ? ? ? 118 TRP A N 16 ATOM 36247 C CA . TRP A 1 118 ? 9.692 -12.365 9.644 1.00 0.00 ? ? ? ? ? 118 TRP A CA 16 ATOM 36248 C C . TRP A 1 118 ? 11.066 -12.369 10.317 1.00 0.00 ? ? ? ? ? 118 TRP A C 16 ATOM 36249 O O . TRP A 1 118 ? 12.016 -11.785 9.800 1.00 0.00 ? ? ? ? ? 118 TRP A O 16 ATOM 36250 C CB . TRP A 1 118 ? 8.860 -11.129 9.991 1.00 0.00 ? ? ? ? ? 118 TRP A CB 16 ATOM 36251 C CG . TRP A 1 118 ? 7.655 -10.912 9.073 1.00 0.00 ? ? ? ? ? 118 TRP A CG 16 ATOM 36252 C CD1 . TRP A 1 118 ? 6.357 -10.895 9.406 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 16 ATOM 36253 C CD2 . TRP A 1 118 ? 7.690 -10.679 7.650 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 16 ATOM 36254 N NE1 . TRP A 1 118 ? 5.556 -10.670 8.305 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 16 ATOM 36255 C CE2 . TRP A 1 118 ? 6.392 -10.534 7.203 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 16 ATOM 36256 C CE3 . TRP A 1 118 ? 8.782 -10.593 6.768 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 16 ATOM 36257 C CZ2 . TRP A 1 118 ? 6.065 -10.295 5.863 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 16 ATOM 36258 C CZ3 . TRP A 1 118 ? 8.438 -10.354 5.432 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 16 ATOM 36259 C CH2 . TRP A 1 118 ? 7.137 -10.206 4.967 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 16 ATOM 36260 H H . TRP A 1 118 ? 8.413 -13.500 10.833 1.00 0.00 ? ? ? ? ? 118 TRP A H 16 ATOM 36261 H HA . TRP A 1 118 ? 9.808 -12.375 8.560 1.00 0.00 ? ? ? ? ? 118 TRP A HA 16 ATOM 36262 H HB2 . TRP A 1 118 ? 8.509 -11.217 11.020 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 16 ATOM 36263 H HB3 . TRP A 1 118 ? 9.500 -10.248 9.948 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 16 ATOM 36264 H HD1 . TRP A 1 118 ? 5.981 -11.042 10.418 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 16 ATOM 36265 H HE1 . TRP A 1 118 ? 4.467 -10.609 8.300 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 16 ATOM 36266 H HE3 . TRP A 1 118 ? 9.815 -10.704 7.096 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 16 ATOM 36267 H HZ2 . TRP A 1 118 ? 5.031 -10.184 5.535 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 16 ATOM 36268 H HZ3 . TRP A 1 118 ? 9.247 -10.279 4.706 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 16 ATOM 36269 H HH2 . TRP A 1 118 ? 6.951 -10.022 3.909 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 16 ATOM 36270 N N . LYS A 1 119 ? 11.126 -13.035 11.461 1.00 0.00 ? ? ? ? ? 119 LYS A N 16 ATOM 36271 C CA . LYS A 1 119 ? 12.368 -13.124 12.210 1.00 0.00 ? ? ? ? ? 119 LYS A CA 16 ATOM 36272 C C . LYS A 1 119 ? 13.245 -14.224 11.609 1.00 0.00 ? ? ? ? ? 119 LYS A C 16 ATOM 36273 O O . LYS A 1 119 ? 14.463 -14.215 11.780 1.00 0.00 ? ? ? ? ? 119 LYS A O 16 ATOM 36274 C CB . LYS A 1 119 ? 12.082 -13.312 13.701 1.00 0.00 ? ? ? ? ? 119 LYS A CB 16 ATOM 36275 C CG . LYS A 1 119 ? 11.354 -14.633 13.958 1.00 0.00 ? ? ? ? ? 119 LYS A CG 16 ATOM 36276 C CD . LYS A 1 119 ? 12.346 -15.794 14.061 1.00 0.00 ? ? ? ? ? 119 LYS A CD 16 ATOM 36277 C CE . LYS A 1 119 ? 12.733 -16.056 15.518 1.00 0.00 ? ? ? ? ? 119 LYS A CE 16 ATOM 36278 N NZ . LYS A 1 119 ? 11.942 -17.177 16.071 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 16 ATOM 36279 H H . LYS A 1 119 ? 10.349 -13.508 11.875 1.00 0.00 ? ? ? ? ? 119 LYS A H 16 ATOM 36280 H HA . LYS A 1 119 ? 12.885 -12.170 12.099 1.00 0.00 ? ? ? ? ? 119 LYS A HA 16 ATOM 36281 H HB2 . LYS A 1 119 ? 13.017 -13.293 14.261 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 16 ATOM 36282 H HB3 . LYS A 1 119 ? 11.476 -12.482 14.067 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 16 ATOM 36283 H HG2 . LYS A 1 119 ? 10.775 -14.561 14.878 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 16 ATOM 36284 H HG3 . LYS A 1 119 ? 10.647 -14.825 13.151 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 16 ATOM 36285 H HD2 . LYS A 1 119 ? 11.904 -16.693 13.631 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 16 ATOM 36286 H HD3 . LYS A 1 119 ? 13.238 -15.567 13.478 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 16 ATOM 36287 H HE2 . LYS A 1 119 ? 13.797 -16.287 15.581 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 16 ATOM 36288 H HE3 . LYS A 1 119 ? 12.567 -15.157 16.111 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 16 ATOM 36289 H HZ1 . LYS A 1 119 ? 10.990 -16.891 16.181 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 16 ATOM 36290 H HZ2 . LYS A 1 119 ? 11.987 -17.957 15.447 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 16 ATOM 36291 H HZ3 . LYS A 1 119 ? 12.315 -17.441 16.961 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 16 ATOM 36292 N N . GLU A 1 120 ? 12.591 -15.145 10.917 1.00 0.00 ? ? ? ? ? 120 GLU A N 16 ATOM 36293 C CA . GLU A 1 120 ? 13.296 -16.250 10.289 1.00 0.00 ? ? ? ? ? 120 GLU A CA 16 ATOM 36294 C C . GLU A 1 120 ? 13.644 -15.903 8.840 1.00 0.00 ? ? ? ? ? 120 GLU A C 16 ATOM 36295 O O . GLU A 1 120 ? 14.764 -16.142 8.392 1.00 0.00 ? ? ? ? ? 120 GLU A O 16 ATOM 36296 C CB . GLU A 1 120 ? 12.473 -17.537 10.362 1.00 0.00 ? ? ? ? ? 120 GLU A CB 16 ATOM 36297 C CG . GLU A 1 120 ? 12.516 -18.137 11.769 1.00 0.00 ? ? ? ? ? 120 GLU A CG 16 ATOM 36298 C CD . GLU A 1 120 ? 12.918 -19.613 11.724 1.00 0.00 ? ? ? ? ? 120 GLU A CD 16 ATOM 36299 O OE1 . GLU A 1 120 ? 11.994 -20.454 11.751 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 16 ATOM 36300 O OE2 . GLU A 1 120 ? 14.141 -19.866 11.663 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 16 ATOM 36301 H H . GLU A 1 120 ? 11.600 -15.145 10.782 1.00 0.00 ? ? ? ? ? 120 GLU A H 16 ATOM 36302 H HA . GLU A 1 120 ? 14.210 -16.377 10.869 1.00 0.00 ? ? ? ? ? 120 GLU A HA 16 ATOM 36303 H HB2 . GLU A 1 120 ? 11.440 -17.329 10.083 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 16 ATOM 36304 H HB3 . GLU A 1 120 ? 12.858 -18.261 9.643 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 16 ATOM 36305 H HG2 . GLU A 1 120 ? 13.225 -17.582 12.383 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 16 ATOM 36306 H HG3 . GLU A 1 120 ? 11.539 -18.037 12.241 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 16 ATOM 36307 N N . VAL A 1 121 ? 12.663 -15.343 8.147 1.00 0.00 ? ? ? ? ? 121 VAL A N 16 ATOM 36308 C CA . VAL A 1 121 ? 12.851 -14.961 6.758 1.00 0.00 ? ? ? ? ? 121 VAL A CA 16 ATOM 36309 C C . VAL A 1 121 ? 13.818 -13.777 6.686 1.00 0.00 ? ? ? ? ? 121 VAL A C 16 ATOM 36310 O O . VAL A 1 121 ? 13.596 -12.750 7.326 1.00 0.00 ? ? ? ? ? 121 VAL A O 16 ATOM 36311 C CB . VAL A 1 121 ? 11.497 -14.667 6.108 1.00 0.00 ? ? ? ? ? 121 VAL A CB 16 ATOM 36312 C CG1 . VAL A 1 121 ? 10.949 -13.316 6.571 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 16 ATOM 36313 C CG2 . VAL A 1 121 ? 11.598 -14.726 4.583 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 16 ATOM 36314 H H . VAL A 1 121 ? 11.754 -15.152 8.519 1.00 0.00 ? ? ? ? ? 121 VAL A H 16 ATOM 36315 H HA . VAL A 1 121 ? 13.297 -15.810 6.241 1.00 0.00 ? ? ? ? ? 121 VAL A HA 16 ATOM 36316 H HB . VAL A 1 121 ? 10.798 -15.440 6.427 1.00 0.00 ? ? ? ? ? 121 VAL A HB 16 ATOM 36317 H HG11 . VAL A 1 121 ? 11.380 -13.061 7.539 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 16 ATOM 36318 H HG12 . VAL A 1 121 ? 11.211 -12.549 5.842 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 16 ATOM 36319 H HG13 . VAL A 1 121 ? 9.864 -13.376 6.660 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 16 ATOM 36320 H HG21 . VAL A 1 121 ? 12.352 -14.017 4.241 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 16 ATOM 36321 H HG22 . VAL A 1 121 ? 11.880 -15.733 4.275 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 16 ATOM 36322 H HG23 . VAL A 1 121 ? 10.633 -14.469 4.145 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 16 ATOM 36323 N N . PRO A 1 122 ? 14.898 -13.965 5.882 1.00 0.00 ? ? ? ? ? 122 PRO A N 16 ATOM 36324 C CA . PRO A 1 122 ? 15.900 -12.926 5.718 1.00 0.00 ? ? ? ? ? 122 PRO A CA 16 ATOM 36325 C C . PRO A 1 122 ? 15.381 -11.802 4.818 1.00 0.00 ? ? ? ? ? 122 PRO A C 16 ATOM 36326 O O . PRO A 1 122 ? 14.504 -12.024 3.984 1.00 0.00 ? ? ? ? ? 122 PRO A O 16 ATOM 36327 C CB . PRO A 1 122 ? 17.114 -13.636 5.142 1.00 0.00 ? ? ? ? ? 122 PRO A CB 16 ATOM 36328 C CG . PRO A 1 122 ? 16.598 -14.947 4.572 1.00 0.00 ? ? ? ? ? 122 PRO A CG 16 ATOM 36329 C CD . PRO A 1 122 ? 15.193 -15.169 5.109 1.00 0.00 ? ? ? ? ? 122 PRO A CD 16 ATOM 36330 H HA . PRO A 1 122 ? 16.103 -12.498 6.599 1.00 0.00 ? ? ? ? ? 122 PRO A HA 16 ATOM 36331 H HB2 . PRO A 1 122 ? 17.588 -13.033 4.367 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 16 ATOM 36332 H HB3 . PRO A 1 122 ? 17.864 -13.813 5.912 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 16 ATOM 36333 H HG2 . PRO A 1 122 ? 16.589 -14.912 3.482 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 16 ATOM 36334 H HG3 . PRO A 1 122 ? 17.251 -15.771 4.859 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 16 ATOM 36335 H HD2 . PRO A 1 122 ? 14.476 -15.305 4.299 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 16 ATOM 36336 H HD3 . PRO A 1 122 ? 15.144 -16.061 5.732 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 16 ATOM 36337 N N . ARG A 1 123 ? 15.945 -10.620 5.017 1.00 0.00 ? ? ? ? ? 123 ARG A N 16 ATOM 36338 C CA . ARG A 1 123 ? 15.551 -9.461 4.234 1.00 0.00 ? ? ? ? ? 123 ARG A CA 16 ATOM 36339 C C . ARG A 1 123 ? 15.698 -9.755 2.740 1.00 0.00 ? ? ? ? ? 123 ARG A C 16 ATOM 36340 O O . ARG A 1 123 ? 14.929 -9.247 1.925 1.00 0.00 ? ? ? ? ? 123 ARG A O 16 ATOM 36341 C CB . ARG A 1 123 ? 16.400 -8.239 4.592 1.00 0.00 ? ? ? ? ? 123 ARG A CB 16 ATOM 36342 C CG . ARG A 1 123 ? 17.842 -8.646 4.901 1.00 0.00 ? ? ? ? ? 123 ARG A CG 16 ATOM 36343 C CD . ARG A 1 123 ? 18.122 -8.576 6.404 1.00 0.00 ? ? ? ? ? 123 ARG A CD 16 ATOM 36344 N NE . ARG A 1 123 ? 19.572 -8.398 6.641 1.00 0.00 ? ? ? ? ? 123 ARG A NE 16 ATOM 36345 C CZ . ARG A 1 123 ? 20.268 -7.317 6.262 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 16 ATOM 36346 N NH1 . ARG A 1 123 ? 19.651 -6.313 5.625 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 16 ATOM 36347 N NH2 . ARG A 1 123 ? 21.580 -7.241 6.520 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 16 ATOM 36348 H H . ARG A 1 123 ? 16.658 -10.447 5.697 1.00 0.00 ? ? ? ? ? 123 ARG A H 16 ATOM 36349 H HA . ARG A 1 123 ? 14.508 -9.287 4.499 1.00 0.00 ? ? ? ? ? 123 ARG A HA 16 ATOM 36350 H HB2 . ARG A 1 123 ? 16.388 -7.529 3.766 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 16 ATOM 36351 H HB3 . ARG A 1 123 ? 15.969 -7.732 5.455 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 16 ATOM 36352 H HG2 . ARG A 1 123 ? 18.024 -9.658 4.540 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 16 ATOM 36353 H HG3 . ARG A 1 123 ? 18.531 -7.989 4.369 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 16 ATOM 36354 H HD2 . ARG A 1 123 ? 17.568 -7.749 6.847 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 16 ATOM 36355 H HD3 . ARG A 1 123 ? 17.775 -9.488 6.889 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 16 ATOM 36356 H HE . ARG A 1 123 ? 20.063 -9.129 7.114 1.00 0.00 ? ? ? ? ? 123 ARG A HE 16 ATOM 36357 H HH11 . ARG A 1 123 ? 18.671 -6.369 5.433 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 16 ATOM 36358 H HH12 . ARG A 1 123 ? 20.170 -5.506 5.342 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 16 ATOM 36359 H HH21 . ARG A 1 123 ? 22.041 -7.991 6.995 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 16 ATOM 36360 H HH22 . ARG A 1 123 ? 22.100 -6.435 6.237 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 16 ATOM 36361 N N . ASN A 1 124 ? 16.690 -10.575 2.425 1.00 0.00 ? ? ? ? ? 124 ASN A N 16 ATOM 36362 C CA . ASN A 1 124 ? 16.948 -10.943 1.044 1.00 0.00 ? ? ? ? ? 124 ASN A CA 16 ATOM 36363 C C . ASN A 1 124 ? 15.741 -11.704 0.490 1.00 0.00 ? ? ? ? ? 124 ASN A C 16 ATOM 36364 O O . ASN A 1 124 ? 15.500 -11.699 -0.716 1.00 0.00 ? ? ? ? ? 124 ASN A O 16 ATOM 36365 C CB . ASN A 1 124 ? 18.172 -11.854 0.935 1.00 0.00 ? ? ? ? ? 124 ASN A CB 16 ATOM 36366 C CG . ASN A 1 124 ? 19.357 -11.109 0.319 1.00 0.00 ? ? ? ? ? 124 ASN A CG 16 ATOM 36367 O OD1 . ASN A 1 124 ? 19.462 -9.896 0.384 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 16 ATOM 36368 N ND2 . ASN A 1 124 ? 20.241 -11.901 -0.281 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 16 ATOM 36369 H H . ASN A 1 124 ? 17.311 -10.984 3.094 1.00 0.00 ? ? ? ? ? 124 ASN A H 16 ATOM 36370 H HA . ASN A 1 124 ? 17.121 -10.001 0.524 1.00 0.00 ? ? ? ? ? 124 ASN A HA 16 ATOM 36371 H HB2 . ASN A 1 124 ? 18.444 -12.224 1.924 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 16 ATOM 36372 H HB3 . ASN A 1 124 ? 17.928 -12.725 0.326 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 16 ATOM 36373 H HD21 . ASN A 1 124 ? 20.095 -12.891 -0.298 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 16 ATOM 36374 H HD22 . ASN A 1 124 ? 21.052 -11.508 -0.714 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 16 ATOM 36375 N N . LYS A 1 125 ? 15.015 -12.339 1.398 1.00 0.00 ? ? ? ? ? 125 LYS A N 16 ATOM 36376 C CA . LYS A 1 125 ? 13.840 -13.103 1.015 1.00 0.00 ? ? ? ? ? 125 LYS A CA 16 ATOM 36377 C C . LYS A 1 125 ? 12.584 -12.282 1.314 1.00 0.00 ? ? ? ? ? 125 LYS A C 16 ATOM 36378 O O . LYS A 1 125 ? 11.467 -12.785 1.199 1.00 0.00 ? ? ? ? ? 125 LYS A O 16 ATOM 36379 C CB . LYS A 1 125 ? 13.851 -14.477 1.687 1.00 0.00 ? ? ? ? ? 125 LYS A CB 16 ATOM 36380 C CG . LYS A 1 125 ? 15.220 -15.146 1.545 1.00 0.00 ? ? ? ? ? 125 LYS A CG 16 ATOM 36381 C CD . LYS A 1 125 ? 15.341 -15.867 0.201 1.00 0.00 ? ? ? ? ? 125 LYS A CD 16 ATOM 36382 C CE . LYS A 1 125 ? 16.367 -16.999 0.277 1.00 0.00 ? ? ? ? ? 125 LYS A CE 16 ATOM 36383 N NZ . LYS A 1 125 ? 16.660 -17.524 -1.076 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 16 ATOM 36384 H H . LYS A 1 125 ? 15.218 -12.338 2.377 1.00 0.00 ? ? ? ? ? 125 LYS A H 16 ATOM 36385 H HA . LYS A 1 125 ? 13.895 -13.270 -0.061 1.00 0.00 ? ? ? ? ? 125 LYS A HA 16 ATOM 36386 H HB2 . LYS A 1 125 ? 13.602 -14.372 2.743 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 16 ATOM 36387 H HB3 . LYS A 1 125 ? 13.085 -15.111 1.241 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 16 ATOM 36388 H HG2 . LYS A 1 125 ? 16.006 -14.396 1.632 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 16 ATOM 36389 H HG3 . LYS A 1 125 ? 15.367 -15.857 2.358 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 16 ATOM 36390 H HD2 . LYS A 1 125 ? 14.370 -16.269 -0.089 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 16 ATOM 36391 H HD3 . LYS A 1 125 ? 15.635 -15.156 -0.571 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 16 ATOM 36392 H HE2 . LYS A 1 125 ? 17.284 -16.637 0.740 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 16 ATOM 36393 H HE3 . LYS A 1 125 ? 15.985 -17.801 0.909 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 16 ATOM 36394 H HZ1 . LYS A 1 125 ? 16.760 -16.761 -1.715 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 16 ATOM 36395 H HZ2 . LYS A 1 125 ? 17.510 -18.051 -1.052 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 16 ATOM 36396 H HZ3 . LYS A 1 125 ? 15.911 -18.114 -1.375 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 16 ATOM 36397 N N . VAL A 1 126 ? 12.809 -11.033 1.694 1.00 0.00 ? ? ? ? ? 126 VAL A N 16 ATOM 36398 C CA . VAL A 1 126 ? 11.709 -10.137 2.011 1.00 0.00 ? ? ? ? ? 126 VAL A CA 16 ATOM 36399 C C . VAL A 1 126 ? 11.642 -9.027 0.960 1.00 0.00 ? ? ? ? ? 126 VAL A C 16 ATOM 36400 O O . VAL A 1 126 ? 12.621 -8.315 0.741 1.00 0.00 ? ? ? ? ? 126 VAL A O 16 ATOM 36401 C CB . VAL A 1 126 ? 11.863 -9.604 3.436 1.00 0.00 ? ? ? ? ? 126 VAL A CB 16 ATOM 36402 C CG1 . VAL A 1 126 ? 10.725 -8.643 3.788 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 16 ATOM 36403 C CG2 . VAL A 1 126 ? 11.945 -10.751 4.445 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 16 ATOM 36404 H H . VAL A 1 126 ? 13.720 -10.631 1.785 1.00 0.00 ? ? ? ? ? 126 VAL A H 16 ATOM 36405 H HA . VAL A 1 126 ? 10.788 -10.719 1.966 1.00 0.00 ? ? ? ? ? 126 VAL A HA 16 ATOM 36406 H HB . VAL A 1 126 ? 12.799 -9.046 3.486 1.00 0.00 ? ? ? ? ? 126 VAL A HB 16 ATOM 36407 H HG11 . VAL A 1 126 ? 10.575 -8.638 4.868 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 16 ATOM 36408 H HG12 . VAL A 1 126 ? 10.980 -7.639 3.452 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 16 ATOM 36409 H HG13 . VAL A 1 126 ? 9.809 -8.970 3.296 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 16 ATOM 36410 H HG21 . VAL A 1 126 ? 12.917 -10.731 4.939 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 16 ATOM 36411 H HG22 . VAL A 1 126 ? 11.157 -10.637 5.189 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 16 ATOM 36412 H HG23 . VAL A 1 126 ? 11.820 -11.701 3.926 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 16 ATOM 36413 N N . MET A 1 127 ? 10.478 -8.913 0.339 1.00 0.00 ? ? ? ? ? 127 MET A N 16 ATOM 36414 C CA . MET A 1 127 ? 10.270 -7.901 -0.683 1.00 0.00 ? ? ? ? ? 127 MET A CA 16 ATOM 36415 C C . MET A 1 127 ? 9.736 -6.605 -0.071 1.00 0.00 ? ? ? ? ? 127 MET A C 16 ATOM 36416 O O . MET A 1 127 ? 8.550 -6.503 0.239 1.00 0.00 ? ? ? ? ? 127 MET A O 16 ATOM 36417 C CB . MET A 1 127 ? 9.277 -8.422 -1.723 1.00 0.00 ? ? ? ? ? 127 MET A CB 16 ATOM 36418 C CG . MET A 1 127 ? 9.220 -7.495 -2.939 1.00 0.00 ? ? ? ? ? 127 MET A CG 16 ATOM 36419 S SD . MET A 1 127 ? 7.683 -7.731 -3.816 1.00 0.00 ? ? ? ? ? 127 MET A SD 16 ATOM 36420 C CE . MET A 1 127 ? 6.523 -7.460 -2.486 1.00 0.00 ? ? ? ? ? 127 MET A CE 16 ATOM 36421 H H . MET A 1 127 ? 9.686 -9.496 0.523 1.00 0.00 ? ? ? ? ? 127 MET A H 16 ATOM 36422 H HA . MET A 1 127 ? 11.252 -7.725 -1.124 1.00 0.00 ? ? ? ? ? 127 MET A HA 16 ATOM 36423 H HB2 . MET A 1 127 ? 9.567 -9.424 -2.039 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 16 ATOM 36424 H HB3 . MET A 1 127 ? 8.286 -8.503 -1.277 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 16 ATOM 36425 H HG2 . MET A 1 127 ? 9.310 -6.457 -2.620 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 16 ATOM 36426 H HG3 . MET A 1 127 ? 10.061 -7.699 -3.602 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 16 ATOM 36427 H HE1 . MET A 1 127 ? 5.596 -7.054 -2.890 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 16 ATOM 36428 H HE2 . MET A 1 127 ? 6.318 -8.406 -1.985 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 16 ATOM 36429 H HE3 . MET A 1 127 ? 6.948 -6.754 -1.772 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 16 ATOM 36430 N N . GLU A 1 128 ? 10.638 -5.646 0.086 1.00 0.00 ? ? ? ? ? 128 GLU A N 16 ATOM 36431 C CA . GLU A 1 128 ? 10.272 -4.361 0.655 1.00 0.00 ? ? ? ? ? 128 GLU A CA 16 ATOM 36432 C C . GLU A 1 128 ? 9.748 -3.426 -0.436 1.00 0.00 ? ? ? ? ? 128 GLU A C 16 ATOM 36433 O O . GLU A 1 128 ? 10.430 -3.184 -1.431 1.00 0.00 ? ? ? ? ? 128 GLU A O 16 ATOM 36434 C CB . GLU A 1 128 ? 11.455 -3.732 1.395 1.00 0.00 ? ? ? ? ? 128 GLU A CB 16 ATOM 36435 C CG . GLU A 1 128 ? 11.521 -4.224 2.842 1.00 0.00 ? ? ? ? ? 128 GLU A CG 16 ATOM 36436 C CD . GLU A 1 128 ? 12.957 -4.190 3.367 1.00 0.00 ? ? ? ? ? 128 GLU A CD 16 ATOM 36437 O OE1 . GLU A 1 128 ? 13.387 -3.090 3.774 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 16 ATOM 36438 O OE2 . GLU A 1 128 ? 13.593 -5.267 3.350 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 16 ATOM 36439 H H . GLU A 1 128 ? 11.600 -5.737 -0.169 1.00 0.00 ? ? ? ? ? 128 GLU A H 16 ATOM 36440 H HA . GLU A 1 128 ? 9.478 -4.576 1.370 1.00 0.00 ? ? ? ? ? 128 GLU A HA 16 ATOM 36441 H HB2 . GLU A 1 128 ? 12.383 -3.980 0.880 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 16 ATOM 36442 H HB3 . GLU A 1 128 ? 11.362 -2.646 1.380 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 16 ATOM 36443 H HG2 . GLU A 1 128 ? 10.885 -3.600 3.471 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 16 ATOM 36444 H HG3 . GLU A 1 128 ? 11.131 -5.240 2.903 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 16 ATOM 36445 N N . HIS A 1 129 ? 8.542 -2.926 -0.214 1.00 0.00 ? ? ? ? ? 129 HIS A N 16 ATOM 36446 C CA . HIS A 1 129 ? 7.919 -2.022 -1.167 1.00 0.00 ? ? ? ? ? 129 HIS A CA 16 ATOM 36447 C C . HIS A 1 129 ? 7.585 -0.698 -0.477 1.00 0.00 ? ? ? ? ? 129 HIS A C 16 ATOM 36448 O O . HIS A 1 129 ? 6.715 -0.649 0.392 1.00 0.00 ? ? ? ? ? 129 HIS A O 16 ATOM 36449 C CB . HIS A 1 129 ? 6.697 -2.676 -1.817 1.00 0.00 ? ? ? ? ? 129 HIS A CB 16 ATOM 36450 C CG . HIS A 1 129 ? 6.015 -1.812 -2.850 1.00 0.00 ? ? ? ? ? 129 HIS A CG 16 ATOM 36451 N ND1 . HIS A 1 129 ? 6.472 -1.698 -4.151 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 16 ATOM 36452 C CD2 . HIS A 1 129 ? 4.906 -1.023 -2.760 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 16 ATOM 36453 C CE1 . HIS A 1 129 ? 5.667 -0.874 -4.806 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 16 ATOM 36454 N NE2 . HIS A 1 129 ? 4.697 -0.457 -3.942 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 16 ATOM 36455 H H . HIS A 1 129 ? 7.993 -3.127 0.597 1.00 0.00 ? ? ? ? ? 129 HIS A H 16 ATOM 36456 H HA . HIS A 1 129 ? 8.654 -1.839 -1.950 1.00 0.00 ? ? ? ? ? 129 HIS A HA 16 ATOM 36457 H HB2 . HIS A 1 129 ? 7.005 -3.611 -2.285 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 16 ATOM 36458 H HB3 . HIS A 1 129 ? 5.978 -2.931 -1.039 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 16 ATOM 36459 H HD1 . HIS A 1 129 ? 7.273 -2.158 -4.533 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 16 ATOM 36460 H HD2 . HIS A 1 129 ? 4.295 -0.882 -1.869 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 16 ATOM 36461 H HE1 . HIS A 1 129 ? 5.762 -0.581 -5.852 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 16 ATOM 36462 N N . ARG A 1 130 ? 8.295 0.342 -0.888 1.00 0.00 ? ? ? ? ? 130 ARG A N 16 ATOM 36463 C CA . ARG A 1 130 ? 8.085 1.663 -0.321 1.00 0.00 ? ? ? ? ? 130 ARG A CA 16 ATOM 36464 C C . ARG A 1 130 ? 7.049 2.435 -1.140 1.00 0.00 ? ? ? ? ? 130 ARG A C 16 ATOM 36465 O O . ARG A 1 130 ? 7.211 2.608 -2.347 1.00 0.00 ? ? ? ? ? 130 ARG A O 16 ATOM 36466 C CB . ARG A 1 130 ? 9.391 2.459 -0.282 1.00 0.00 ? ? ? ? ? 130 ARG A CB 16 ATOM 36467 C CG . ARG A 1 130 ? 10.123 2.249 1.045 1.00 0.00 ? ? ? ? ? 130 ARG A CG 16 ATOM 36468 C CD . ARG A 1 130 ? 11.281 1.263 0.882 1.00 0.00 ? ? ? ? ? 130 ARG A CD 16 ATOM 36469 N NE . ARG A 1 130 ? 12.572 1.987 0.921 1.00 0.00 ? ? ? ? ? 130 ARG A NE 16 ATOM 36470 C CZ . ARG A 1 130 ? 13.193 2.354 2.049 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 16 ATOM 36471 N NH1 . ARG A 1 130 ? 12.647 2.067 3.239 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 16 ATOM 36472 N NH2 . ARG A 1 130 ? 14.361 3.008 1.989 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 16 ATOM 36473 H H . ARG A 1 130 ? 9.001 0.293 -1.595 1.00 0.00 ? ? ? ? ? 130 ARG A H 16 ATOM 36474 H HA . ARG A 1 130 ? 7.726 1.477 0.692 1.00 0.00 ? ? ? ? ? 130 ARG A HA 16 ATOM 36475 H HB2 . ARG A 1 130 ? 10.033 2.153 -1.108 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 16 ATOM 36476 H HB3 . ARG A 1 130 ? 9.179 3.519 -0.420 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 16 ATOM 36477 H HG2 . ARG A 1 130 ? 10.502 3.203 1.411 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 16 ATOM 36478 H HG3 . ARG A 1 130 ? 9.425 1.874 1.794 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 16 ATOM 36479 H HD2 . ARG A 1 130 ? 11.250 0.517 1.676 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 16 ATOM 36480 H HD3 . ARG A 1 130 ? 11.184 0.727 -0.063 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 16 ATOM 36481 H HE . ARG A 1 130 ? 13.007 2.216 0.050 1.00 0.00 ? ? ? ? ? 130 ARG A HE 16 ATOM 36482 H HH11 . ARG A 1 130 ? 11.775 1.579 3.284 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 16 ATOM 36483 H HH12 . ARG A 1 130 ? 13.111 2.342 4.081 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 16 ATOM 36484 H HH21 . ARG A 1 130 ? 14.769 3.222 1.101 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 16 ATOM 36485 H HH22 . ARG A 1 130 ? 14.825 3.282 2.831 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 16 ATOM 36486 N N . LEU A 1 131 ? 6.007 2.877 -0.451 1.00 0.00 ? ? ? ? ? 131 LEU A N 16 ATOM 36487 C CA . LEU A 1 131 ? 4.945 3.626 -1.100 1.00 0.00 ? ? ? ? ? 131 LEU A CA 16 ATOM 36488 C C . LEU A 1 131 ? 5.246 5.123 -0.999 1.00 0.00 ? ? ? ? ? 131 LEU A C 16 ATOM 36489 O O . LEU A 1 131 ? 5.783 5.585 0.008 1.00 0.00 ? ? ? ? ? 131 LEU A O 16 ATOM 36490 C CB . LEU A 1 131 ? 3.583 3.233 -0.525 1.00 0.00 ? ? ? ? ? 131 LEU A CB 16 ATOM 36491 C CG . LEU A 1 131 ? 2.615 2.555 -1.497 1.00 0.00 ? ? ? ? ? 131 LEU A CG 16 ATOM 36492 C CD1 . LEU A 1 131 ? 2.502 3.348 -2.800 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 16 ATOM 36493 C CD2 . LEU A 1 131 ? 3.015 1.099 -1.743 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 16 ATOM 36494 H H . LEU A 1 131 ? 5.883 2.732 0.530 1.00 0.00 ? ? ? ? ? 131 LEU A H 16 ATOM 36495 H HA . LEU A 1 131 ? 4.943 3.345 -2.154 1.00 0.00 ? ? ? ? ? 131 LEU A HA 16 ATOM 36496 H HB2 . LEU A 1 131 ? 3.747 2.563 0.319 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 16 ATOM 36497 H HB3 . LEU A 1 131 ? 3.104 4.129 -0.132 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 16 ATOM 36498 H HG . LEU A 1 131 ? 1.625 2.543 -1.040 1.00 0.00 ? ? ? ? ? 131 LEU A HG 16 ATOM 36499 H HD11 . LEU A 1 131 ? 2.344 4.402 -2.572 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 16 ATOM 36500 H HD12 . LEU A 1 131 ? 3.421 3.234 -3.375 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 16 ATOM 36501 H HD13 . LEU A 1 131 ? 1.660 2.972 -3.382 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 16 ATOM 36502 H HD21 . LEU A 1 131 ? 3.819 1.063 -2.479 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 16 ATOM 36503 H HD22 . LEU A 1 131 ? 3.356 0.653 -0.810 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 16 ATOM 36504 H HD23 . LEU A 1 131 ? 2.155 0.544 -2.118 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 16 ATOM 36505 N N . ARG A 1 132 ? 4.888 5.839 -2.054 1.00 0.00 ? ? ? ? ? 132 ARG A N 16 ATOM 36506 C CA . ARG A 1 132 ? 5.114 7.274 -2.096 1.00 0.00 ? ? ? ? ? 132 ARG A CA 16 ATOM 36507 C C . ARG A 1 132 ? 3.795 8.012 -2.336 1.00 0.00 ? ? ? ? ? 132 ARG A C 16 ATOM 36508 O O . ARG A 1 132 ? 2.949 7.547 -3.099 1.00 0.00 ? ? ? ? ? 132 ARG A O 16 ATOM 36509 C CB . ARG A 1 132 ? 6.105 7.644 -3.201 1.00 0.00 ? ? ? ? ? 132 ARG A CB 16 ATOM 36510 C CG . ARG A 1 132 ? 5.657 7.079 -4.551 1.00 0.00 ? ? ? ? ? 132 ARG A CG 16 ATOM 36511 C CD . ARG A 1 132 ? 6.577 7.556 -5.677 1.00 0.00 ? ? ? ? ? 132 ARG A CD 16 ATOM 36512 N NE . ARG A 1 132 ? 7.927 6.974 -5.508 1.00 0.00 ? ? ? ? ? 132 ARG A NE 16 ATOM 36513 C CZ . ARG A 1 132 ? 8.907 7.547 -4.796 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 16 ATOM 36514 N NH1 . ARG A 1 132 ? 8.694 8.719 -4.183 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 16 ATOM 36515 N NH2 . ARG A 1 132 ? 10.102 6.947 -4.697 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 16 ATOM 36516 H H . ARG A 1 132 ? 4.453 5.456 -2.868 1.00 0.00 ? ? ? ? ? 132 ARG A H 16 ATOM 36517 H HA . ARG A 1 132 ? 5.529 7.520 -1.118 1.00 0.00 ? ? ? ? ? 132 ARG A HA 16 ATOM 36518 H HB2 . ARG A 1 132 ? 6.193 8.728 -3.268 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 16 ATOM 36519 H HB3 . ARG A 1 132 ? 7.094 7.258 -2.952 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 16 ATOM 36520 H HG2 . ARG A 1 132 ? 5.658 5.990 -4.512 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 16 ATOM 36521 H HG3 . ARG A 1 132 ? 4.633 7.390 -4.757 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 16 ATOM 36522 H HD2 . ARG A 1 132 ? 6.164 7.264 -6.643 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 16 ATOM 36523 H HD3 . ARG A 1 132 ? 6.637 8.644 -5.673 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 16 ATOM 36524 H HE . ARG A 1 132 ? 8.120 6.100 -5.953 1.00 0.00 ? ? ? ? ? 132 ARG A HE 16 ATOM 36525 H HH11 . ARG A 1 132 ? 7.803 9.167 -4.257 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 16 ATOM 36526 H HH12 . ARG A 1 132 ? 9.426 9.146 -3.652 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 16 ATOM 36527 H HH21 . ARG A 1 132 ? 10.261 6.072 -5.155 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 16 ATOM 36528 H HH22 . ARG A 1 132 ? 10.833 7.374 -4.166 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 16 ATOM 36529 N N . CYS A 1 133 ? 3.661 9.149 -1.669 1.00 0.00 ? ? ? ? ? 133 CYS A N 16 ATOM 36530 C CA . CYS A 1 133 ? 2.459 9.956 -1.800 1.00 0.00 ? ? ? ? ? 133 CYS A CA 16 ATOM 36531 C C . CYS A 1 133 ? 2.545 10.736 -3.113 1.00 0.00 ? ? ? ? ? 133 CYS A C 16 ATOM 36532 O O . CYS A 1 133 ? 3.636 11.076 -3.567 1.00 0.00 ? ? ? ? ? 133 CYS A O 16 ATOM 36533 C CB . CYS A 1 133 ? 2.266 10.882 -0.598 1.00 0.00 ? ? ? ? ? 133 CYS A CB 16 ATOM 36534 S SG . CYS A 1 133 ? 0.547 11.508 -0.560 1.00 0.00 ? ? ? ? ? 133 CYS A SG 16 ATOM 36535 H H . CYS A 1 133 ? 4.353 9.520 -1.050 1.00 0.00 ? ? ? ? ? 133 CYS A H 16 ATOM 36536 H HA . CYS A 1 133 ? 1.617 9.263 -1.815 1.00 0.00 ? ? ? ? ? 133 CYS A HA 16 ATOM 36537 H HB2 . CYS A 1 133 ? 2.486 10.344 0.325 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 16 ATOM 36538 H HB3 . CYS A 1 133 ? 2.964 11.716 -0.655 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 16 ATOM 36539 H HG . CYS A 1 133 ? 0.632 12.216 -1.682 1.00 0.00 ? ? ? ? ? 133 CYS A HG 16 ATOM 36540 N N . HIS A 1 134 ? 1.379 10.997 -3.687 1.00 0.00 ? ? ? ? ? 134 HIS A N 16 ATOM 36541 C CA . HIS A 1 134 ? 1.309 11.731 -4.939 1.00 0.00 ? ? ? ? ? 134 HIS A CA 16 ATOM 36542 C C . HIS A 1 134 ? 1.311 13.234 -4.653 1.00 0.00 ? ? ? ? ? 134 HIS A C 16 ATOM 36543 O O . HIS A 1 134 ? 0.253 13.855 -4.567 1.00 0.00 ? ? ? ? ? 134 HIS A O 16 ATOM 36544 C CB . HIS A 1 134 ? 0.098 11.285 -5.762 1.00 0.00 ? ? ? ? ? 134 HIS A CB 16 ATOM 36545 C CG . HIS A 1 134 ? 0.240 11.534 -7.245 1.00 0.00 ? ? ? ? ? 134 HIS A CG 16 ATOM 36546 N ND1 . HIS A 1 134 ? 0.619 12.758 -7.767 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 16 ATOM 36547 C CD2 . HIS A 1 134 ? 0.049 10.703 -8.310 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 16 ATOM 36548 C CE1 . HIS A 1 134 ? 0.651 12.657 -9.088 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 16 ATOM 36549 N NE2 . HIS A 1 134 ? 0.297 11.383 -9.422 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 16 ATOM 36550 H H . HIS A 1 134 ? 0.496 10.717 -3.311 1.00 0.00 ? ? ? ? ? 134 HIS A H 16 ATOM 36551 H HA . HIS A 1 134 ? 2.206 11.475 -5.502 1.00 0.00 ? ? ? ? ? 134 HIS A HA 16 ATOM 36552 H HB2 . HIS A 1 134 ? -0.069 10.221 -5.597 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 16 ATOM 36553 H HB3 . HIS A 1 134 ? -0.787 11.808 -5.399 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 16 ATOM 36554 H HD1 . HIS A 1 134 ? 0.832 13.579 -7.238 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 16 ATOM 36555 H HD2 . HIS A 1 134 ? -0.255 9.657 -8.256 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 16 ATOM 36556 H HE1 . HIS A 1 134 ? 0.914 13.452 -9.785 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 16 ATOM 36557 N N . THR A 1 135 ? 2.513 13.775 -4.516 1.00 0.00 ? ? ? ? ? 135 THR A N 16 ATOM 36558 C CA . THR A 1 135 ? 2.667 15.194 -4.242 1.00 0.00 ? ? ? ? ? 135 THR A CA 16 ATOM 36559 C C . THR A 1 135 ? 3.620 15.832 -5.254 1.00 0.00 ? ? ? ? ? 135 THR A C 16 ATOM 36560 O O . THR A 1 135 ? 4.119 15.157 -6.154 1.00 0.00 ? ? ? ? ? 135 THR A O 16 ATOM 36561 C CB . THR A 1 135 ? 3.129 15.348 -2.791 1.00 0.00 ? ? ? ? ? 135 THR A CB 16 ATOM 36562 O OG1 . THR A 1 135 ? 4.155 14.370 -2.648 1.00 0.00 ? ? ? ? ? 135 THR A OG1 16 ATOM 36563 C CG2 . THR A 1 135 ? 2.059 14.917 -1.787 1.00 0.00 ? ? ? ? ? 135 THR A CG2 16 ATOM 36564 H H . THR A 1 135 ? 3.368 13.263 -4.588 1.00 0.00 ? ? ? ? ? 135 THR A H 16 ATOM 36565 H HA . THR A 1 135 ? 1.697 15.676 -4.368 1.00 0.00 ? ? ? ? ? 135 THR A HA 16 ATOM 36566 H HB . THR A 1 135 ? 3.459 16.368 -2.595 1.00 0.00 ? ? ? ? ? 135 THR A HB 16 ATOM 36567 H HG1 . THR A 1 135 ? 3.757 13.452 -2.668 1.00 0.00 ? ? ? ? ? 135 THR A HG1 16 ATOM 36568 H HG21 . THR A 1 135 ? 2.529 14.380 -0.963 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 16 ATOM 36569 H HG22 . THR A 1 135 ? 1.546 15.798 -1.401 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 16 ATOM 36570 H HG23 . THR A 1 135 ? 1.339 14.264 -2.281 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 16 ATOM 36571 N N . VAL A 1 136 ? 3.845 17.125 -5.074 1.00 0.00 ? ? ? ? ? 136 VAL A N 16 ATOM 36572 C CA . VAL A 1 136 ? 4.730 17.862 -5.961 1.00 0.00 ? ? ? ? ? 136 VAL A CA 16 ATOM 36573 C C . VAL A 1 136 ? 5.272 19.090 -5.228 1.00 0.00 ? ? ? ? ? 136 VAL A C 16 ATOM 36574 O O . VAL A 1 136 ? 4.732 19.492 -4.198 1.00 0.00 ? ? ? ? ? 136 VAL A O 16 ATOM 36575 C CB . VAL A 1 136 ? 3.997 18.214 -7.257 1.00 0.00 ? ? ? ? ? 136 VAL A CB 16 ATOM 36576 C CG1 . VAL A 1 136 ? 2.996 19.349 -7.030 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 16 ATOM 36577 C CG2 . VAL A 1 136 ? 4.987 18.571 -8.367 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 16 ATOM 36578 H H . VAL A 1 136 ? 3.435 17.667 -4.340 1.00 0.00 ? ? ? ? ? 136 VAL A H 16 ATOM 36579 H HA . VAL A 1 136 ? 5.564 17.207 -6.212 1.00 0.00 ? ? ? ? ? 136 VAL A HA 16 ATOM 36580 H HB . VAL A 1 136 ? 3.439 17.334 -7.576 1.00 0.00 ? ? ? ? ? 136 VAL A HB 16 ATOM 36581 H HG11 . VAL A 1 136 ? 2.913 19.551 -5.962 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 16 ATOM 36582 H HG12 . VAL A 1 136 ? 3.340 20.246 -7.544 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 16 ATOM 36583 H HG13 . VAL A 1 136 ? 2.021 19.057 -7.421 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 16 ATOM 36584 H HG21 . VAL A 1 136 ? 5.862 17.924 -8.295 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 16 ATOM 36585 H HG22 . VAL A 1 136 ? 4.511 18.431 -9.338 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 16 ATOM 36586 H HG23 . VAL A 1 136 ? 5.295 19.611 -8.260 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 16 ATOM 36587 N N . GLU A 1 137 ? 6.333 19.653 -5.787 1.00 0.00 ? ? ? ? ? 137 GLU A N 16 ATOM 36588 C CA . GLU A 1 137 ? 6.954 20.828 -5.199 1.00 0.00 ? ? ? ? ? 137 GLU A CA 16 ATOM 36589 C C . GLU A 1 137 ? 5.889 21.859 -4.823 1.00 0.00 ? ? ? ? ? 137 GLU A C 16 ATOM 36590 O O . GLU A 1 137 ? 5.146 22.331 -5.682 1.00 0.00 ? ? ? ? ? 137 GLU A O 16 ATOM 36591 C CB . GLU A 1 137 ? 7.992 21.431 -6.148 1.00 0.00 ? ? ? ? ? 137 GLU A CB 16 ATOM 36592 C CG . GLU A 1 137 ? 9.344 20.731 -5.999 1.00 0.00 ? ? ? ? ? 137 GLU A CG 16 ATOM 36593 C CD . GLU A 1 137 ? 10.365 21.294 -6.990 1.00 0.00 ? ? ? ? ? 137 GLU A CD 16 ATOM 36594 O OE1 . GLU A 1 137 ? 10.979 22.327 -6.647 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 16 ATOM 36595 O OE2 . GLU A 1 137 ? 10.508 20.678 -8.068 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 16 ATOM 36596 H H . GLU A 1 137 ? 6.766 19.320 -6.624 1.00 0.00 ? ? ? ? ? 137 GLU A H 16 ATOM 36597 H HA . GLU A 1 137 ? 7.457 20.470 -4.301 1.00 0.00 ? ? ? ? ? 137 GLU A HA 16 ATOM 36598 H HB2 . GLU A 1 137 ? 7.644 21.343 -7.177 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 16 ATOM 36599 H HB3 . GLU A 1 137 ? 8.104 22.496 -5.940 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 16 ATOM 36600 H HG2 . GLU A 1 137 ? 9.713 20.858 -4.981 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 16 ATOM 36601 H HG3 . GLU A 1 137 ? 9.224 19.661 -6.164 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 16 ATOM 36602 N N . SER A 1 138 ? 5.849 22.179 -3.538 1.00 0.00 ? ? ? ? ? 138 SER A N 16 ATOM 36603 C CA . SER A 1 138 ? 4.887 23.147 -3.037 1.00 0.00 ? ? ? ? ? 138 SER A CA 16 ATOM 36604 C C . SER A 1 138 ? 5.191 23.479 -1.575 1.00 0.00 ? ? ? ? ? 138 SER A C 16 ATOM 36605 O O . SER A 1 138 ? 5.450 22.584 -0.772 1.00 0.00 ? ? ? ? ? 138 SER A O 16 ATOM 36606 C CB . SER A 1 138 ? 3.456 22.623 -3.176 1.00 0.00 ? ? ? ? ? 138 SER A CB 16 ATOM 36607 O OG . SER A 1 138 ? 2.496 23.561 -2.700 1.00 0.00 ? ? ? ? ? 138 SER A OG 16 ATOM 36608 H H . SER A 1 138 ? 6.457 21.791 -2.845 1.00 0.00 ? ? ? ? ? 138 SER A H 16 ATOM 36609 H HA . SER A 1 138 ? 5.012 24.029 -3.664 1.00 0.00 ? ? ? ? ? 138 SER A HA 16 ATOM 36610 H HB2 . SER A 1 138 ? 3.253 22.396 -4.223 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 16 ATOM 36611 H HB3 . SER A 1 138 ? 3.357 21.689 -2.622 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 16 ATOM 36612 H HG . SER A 1 138 ? 1.662 23.506 -3.249 1.00 0.00 ? ? ? ? ? 138 SER A HG 16 ATOM 36613 N N . SER A 1 139 ? 5.150 24.768 -1.274 1.00 0.00 ? ? ? ? ? 139 SER A N 16 ATOM 36614 C CA . SER A 1 139 ? 5.418 25.230 0.078 1.00 0.00 ? ? ? ? ? 139 SER A CA 16 ATOM 36615 C C . SER A 1 139 ? 6.884 24.976 0.436 1.00 0.00 ? ? ? ? ? 139 SER A C 16 ATOM 36616 O O . SER A 1 139 ? 7.580 24.243 -0.264 1.00 0.00 ? ? ? ? ? 139 SER A O 16 ATOM 36617 C CB . SER A 1 139 ? 4.498 24.541 1.088 1.00 0.00 ? ? ? ? ? 139 SER A CB 16 ATOM 36618 O OG . SER A 1 139 ? 4.471 25.224 2.338 1.00 0.00 ? ? ? ? ? 139 SER A OG 16 ATOM 36619 H H . SER A 1 139 ? 4.938 25.490 -1.933 1.00 0.00 ? ? ? ? ? 139 SER A H 16 ATOM 36620 H HA . SER A 1 139 ? 5.207 26.299 0.065 1.00 0.00 ? ? ? ? ? 139 SER A HA 16 ATOM 36621 H HB2 . SER A 1 139 ? 3.488 24.490 0.681 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 16 ATOM 36622 H HB3 . SER A 1 139 ? 4.832 23.515 1.242 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 16 ATOM 36623 H HG . SER A 1 139 ? 4.970 24.697 3.026 1.00 0.00 ? ? ? ? ? 139 SER A HG 16 ATOM 36624 N N . LYS A 1 140 ? 7.309 25.597 1.527 1.00 0.00 ? ? ? ? ? 140 LYS A N 16 ATOM 36625 C CA . LYS A 1 140 ? 8.679 25.447 1.987 1.00 0.00 ? ? ? ? ? 140 LYS A CA 16 ATOM 36626 C C . LYS A 1 140 ? 8.738 25.711 3.493 1.00 0.00 ? ? ? ? ? 140 LYS A C 16 ATOM 36627 O O . LYS A 1 140 ? 8.463 26.821 3.944 1.00 0.00 ? ? ? ? ? 140 LYS A O 16 ATOM 36628 C CB . LYS A 1 140 ? 9.618 26.336 1.170 1.00 0.00 ? ? ? ? ? 140 LYS A CB 16 ATOM 36629 C CG . LYS A 1 140 ? 9.101 27.775 1.113 1.00 0.00 ? ? ? ? ? 140 LYS A CG 16 ATOM 36630 C CD . LYS A 1 140 ? 8.916 28.235 -0.334 1.00 0.00 ? ? ? ? ? 140 LYS A CD 16 ATOM 36631 C CE . LYS A 1 140 ? 7.902 29.377 -0.421 1.00 0.00 ? ? ? ? ? 140 LYS A CE 16 ATOM 36632 N NZ . LYS A 1 140 ? 6.612 28.885 -0.957 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 16 ATOM 36633 H H . LYS A 1 140 ? 6.736 26.191 2.091 1.00 0.00 ? ? ? ? ? 140 LYS A H 16 ATOM 36634 H HA . LYS A 1 140 ? 8.974 24.414 1.805 1.00 0.00 ? ? ? ? ? 140 LYS A HA 16 ATOM 36635 H HB2 . LYS A 1 140 ? 10.615 26.322 1.611 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 16 ATOM 36636 H HB3 . LYS A 1 140 ? 9.712 25.940 0.159 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 16 ATOM 36637 H HG2 . LYS A 1 140 ? 8.152 27.845 1.645 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 16 ATOM 36638 H HG3 . LYS A 1 140 ? 9.801 28.437 1.623 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 16 ATOM 36639 H HD2 . LYS A 1 140 ? 9.873 28.562 -0.740 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 16 ATOM 36640 H HD3 . LYS A 1 140 ? 8.580 27.398 -0.946 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 16 ATOM 36641 H HE2 . LYS A 1 140 ? 7.750 29.813 0.566 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 16 ATOM 36642 H HE3 . LYS A 1 140 ? 8.290 30.168 -1.063 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 16 ATOM 36643 H HZ1 . LYS A 1 140 ? 6.784 28.259 -1.718 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 16 ATOM 36644 H HZ2 . LYS A 1 140 ? 6.114 28.404 -0.236 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 16 ATOM 36645 H HZ3 . LYS A 1 140 ? 6.068 29.659 -1.279 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 16 ATOM 36646 N N . PRO A 1 141 ? 9.109 24.643 4.249 1.00 0.00 ? ? ? ? ? 141 PRO A N 16 ATOM 36647 C CA . PRO A 1 141 ? 9.208 24.748 5.695 1.00 0.00 ? ? ? ? ? 141 PRO A CA 16 ATOM 36648 C C . PRO A 1 141 ? 10.466 25.518 6.104 1.00 0.00 ? ? ? ? ? 141 PRO A C 16 ATOM 36649 O O . PRO A 1 141 ? 11.324 25.800 5.269 1.00 0.00 ? ? ? ? ? 141 PRO A O 16 ATOM 36650 C CB . PRO A 1 141 ? 9.202 23.312 6.195 1.00 0.00 ? ? ? ? ? 141 PRO A CB 16 ATOM 36651 C CG . PRO A 1 141 ? 9.568 22.452 4.996 1.00 0.00 ? ? ? ? ? 141 PRO A CG 16 ATOM 36652 C CD . PRO A 1 141 ? 9.443 23.312 3.749 1.00 0.00 ? ? ? ? ? 141 PRO A CD 16 ATOM 36653 H HA . PRO A 1 141 ? 8.437 25.270 6.059 1.00 0.00 ? ? ? ? ? 141 PRO A HA 16 ATOM 36654 H HB2 . PRO A 1 141 ? 9.919 23.178 7.005 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 16 ATOM 36655 H HB3 . PRO A 1 141 ? 8.222 23.040 6.587 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 16 ATOM 36656 H HG2 . PRO A 1 141 ? 10.584 22.070 5.096 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 16 ATOM 36657 H HG3 . PRO A 1 141 ? 8.907 21.587 4.931 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 16 ATOM 36658 H HD2 . PRO A 1 141 ? 10.373 23.324 3.182 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 16 ATOM 36659 H HD3 . PRO A 1 141 ? 8.668 22.934 3.083 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 16 ATOM 36660 N N . ASN A 1 142 ? 10.535 25.836 7.388 1.00 0.00 ? ? ? ? ? 142 ASN A N 16 ATOM 36661 C CA . ASN A 1 142 ? 11.673 26.568 7.918 1.00 0.00 ? ? ? ? ? 142 ASN A CA 16 ATOM 36662 C C . ASN A 1 142 ? 11.634 28.006 7.399 1.00 0.00 ? ? ? ? ? 142 ASN A C 16 ATOM 36663 O O . ASN A 1 142 ? 11.143 28.261 6.301 1.00 0.00 ? ? ? ? ? 142 ASN A O 16 ATOM 36664 C CB . ASN A 1 142 ? 12.991 25.937 7.467 1.00 0.00 ? ? ? ? ? 142 ASN A CB 16 ATOM 36665 C CG . ASN A 1 142 ? 13.969 25.814 8.637 1.00 0.00 ? ? ? ? ? 142 ASN A CG 16 ATOM 36666 O OD1 . ASN A 1 142 ? 15.063 26.354 8.625 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 16 ATOM 36667 N ND2 . ASN A 1 142 ? 13.515 25.076 9.646 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 16 ATOM 36668 H H . ASN A 1 142 ? 9.832 25.602 8.060 1.00 0.00 ? ? ? ? ? 142 ASN A H 16 ATOM 36669 H HA . ASN A 1 142 ? 11.569 26.512 9.002 1.00 0.00 ? ? ? ? ? 142 ASN A HA 16 ATOM 36670 H HB2 . ASN A 1 142 ? 12.801 24.951 7.042 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 16 ATOM 36671 H HB3 . ASN A 1 142 ? 13.437 26.543 6.678 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 16 ATOM 36672 H HD21 . ASN A 1 142 ? 12.607 24.661 9.593 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 16 ATOM 36673 H HD22 . ASN A 1 142 ? 14.082 24.937 10.458 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 16 ATOM 36674 N N . SER A 1 143 ? 12.160 28.910 8.214 1.00 0.00 ? ? ? ? ? 143 SER A N 16 ATOM 36675 C CA . SER A 1 143 ? 12.193 30.316 7.850 1.00 0.00 ? ? ? ? ? 143 SER A CA 16 ATOM 36676 C C . SER A 1 143 ? 13.629 30.745 7.545 1.00 0.00 ? ? ? ? ? 143 SER A C 16 ATOM 36677 O O . SER A 1 143 ? 14.399 31.043 8.457 1.00 0.00 ? ? ? ? ? 143 SER A O 16 ATOM 36678 C CB . SER A 1 143 ? 11.604 31.186 8.963 1.00 0.00 ? ? ? ? ? 143 SER A CB 16 ATOM 36679 O OG . SER A 1 143 ? 10.280 30.788 9.308 1.00 0.00 ? ? ? ? ? 143 SER A OG 16 ATOM 36680 H H . SER A 1 143 ? 12.558 28.694 9.105 1.00 0.00 ? ? ? ? ? 143 SER A H 16 ATOM 36681 H HA . SER A 1 143 ? 11.571 30.398 6.959 1.00 0.00 ? ? ? ? ? 143 SER A HA 16 ATOM 36682 H HB2 . SER A 1 143 ? 12.242 31.126 9.845 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 16 ATOM 36683 H HB3 . SER A 1 143 ? 11.598 32.228 8.644 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 16 ATOM 36684 H HG . SER A 1 143 ? 9.668 31.578 9.283 1.00 0.00 ? ? ? ? ? 143 SER A HG 16 ATOM 36685 N N . LEU A 1 144 ? 13.947 30.763 6.259 1.00 0.00 ? ? ? ? ? 144 LEU A N 16 ATOM 36686 C CA . LEU A 1 144 ? 15.277 31.150 5.822 1.00 0.00 ? ? ? ? ? 144 LEU A CA 16 ATOM 36687 C C . LEU A 1 144 ? 15.259 32.616 5.383 1.00 0.00 ? ? ? ? ? 144 LEU A C 16 ATOM 36688 O O . LEU A 1 144 ? 14.192 33.194 5.182 1.00 0.00 ? ? ? ? ? 144 LEU A O 16 ATOM 36689 C CB . LEU A 1 144 ? 15.787 30.192 4.744 1.00 0.00 ? ? ? ? ? 144 LEU A CB 16 ATOM 36690 C CG . LEU A 1 144 ? 16.645 29.024 5.235 1.00 0.00 ? ? ? ? ? 144 LEU A CG 16 ATOM 36691 C CD1 . LEU A 1 144 ? 18.134 29.361 5.143 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 16 ATOM 36692 C CD2 . LEU A 1 144 ? 16.239 28.603 6.649 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 16 ATOM 36693 H H . LEU A 1 144 ? 13.315 30.519 5.523 1.00 0.00 ? ? ? ? ? 144 LEU A H 16 ATOM 36694 H HA . LEU A 1 144 ? 15.943 31.054 6.679 1.00 0.00 ? ? ? ? ? 144 LEU A HA 16 ATOM 36695 H HB2 . LEU A 1 144 ? 14.928 29.786 4.210 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 16 ATOM 36696 H HB3 . LEU A 1 144 ? 16.369 30.765 4.022 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 16 ATOM 36697 H HG . LEU A 1 144 ? 16.467 28.170 4.582 1.00 0.00 ? ? ? ? ? 144 LEU A HG 16 ATOM 36698 H HD11 . LEU A 1 144 ? 18.314 30.339 5.589 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 16 ATOM 36699 H HD12 . LEU A 1 144 ? 18.711 28.606 5.679 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 16 ATOM 36700 H HD13 . LEU A 1 144 ? 18.439 29.376 4.097 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 16 ATOM 36701 H HD21 . LEU A 1 144 ? 15.179 28.811 6.800 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 16 ATOM 36702 H HD22 . LEU A 1 144 ? 16.421 27.536 6.777 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 16 ATOM 36703 H HD23 . LEU A 1 144 ? 16.826 29.162 7.378 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 16 ATOM 36704 N N . MET A 1 145 ? 16.452 33.175 5.248 1.00 0.00 ? ? ? ? ? 145 MET A N 16 ATOM 36705 C CA . MET A 1 145 ? 16.587 34.562 4.837 1.00 0.00 ? ? ? ? ? 145 MET A CA 16 ATOM 36706 C C . MET A 1 145 ? 15.895 34.805 3.494 1.00 0.00 ? ? ? ? ? 145 MET A C 16 ATOM 36707 O O . MET A 1 145 ? 16.364 34.338 2.457 1.00 0.00 ? ? ? ? ? 145 MET A O 16 ATOM 36708 C CB . MET A 1 145 ? 18.070 34.919 4.720 1.00 0.00 ? ? ? ? ? 145 MET A CB 16 ATOM 36709 C CG . MET A 1 145 ? 18.434 36.067 5.664 1.00 0.00 ? ? ? ? ? 145 MET A CG 16 ATOM 36710 S SD . MET A 1 145 ? 20.013 36.759 5.202 1.00 0.00 ? ? ? ? ? 145 MET A SD 16 ATOM 36711 C CE . MET A 1 145 ? 20.868 36.650 6.765 1.00 0.00 ? ? ? ? ? 145 MET A CE 16 ATOM 36712 H H . MET A 1 145 ? 17.315 32.698 5.414 1.00 0.00 ? ? ? ? ? 145 MET A H 16 ATOM 36713 H HA . MET A 1 145 ? 16.098 35.147 5.617 1.00 0.00 ? ? ? ? ? 145 MET A HA 16 ATOM 36714 H HB2 . MET A 1 145 ? 18.677 34.044 4.954 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 16 ATOM 36715 H HB3 . MET A 1 145 ? 18.300 35.201 3.693 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 16 ATOM 36716 H HG2 . MET A 1 145 ? 17.664 36.838 5.626 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 16 ATOM 36717 H HG3 . MET A 1 145 ? 18.472 35.705 6.692 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 16 ATOM 36718 H HE1 . MET A 1 145 ? 20.667 37.546 7.353 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 16 ATOM 36719 H HE2 . MET A 1 145 ? 20.519 35.773 7.310 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 16 ATOM 36720 H HE3 . MET A 1 145 ? 21.940 36.565 6.587 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 16 ATOM 36721 N N . LEU A 1 146 ? 14.792 35.536 3.557 1.00 0.00 ? ? ? ? ? 146 LEU A N 16 ATOM 36722 C CA . LEU A 1 146 ? 14.031 35.847 2.358 1.00 0.00 ? ? ? ? ? 146 LEU A CA 16 ATOM 36723 C C . LEU A 1 146 ? 13.842 37.362 2.258 1.00 0.00 ? ? ? ? ? 146 LEU A C 16 ATOM 36724 O O . LEU A 1 146 ? 14.076 38.086 3.225 1.00 0.00 ? ? ? ? ? 146 LEU A O 16 ATOM 36725 C CB . LEU A 1 146 ? 12.719 35.061 2.337 1.00 0.00 ? ? ? ? ? 146 LEU A CB 16 ATOM 36726 C CG . LEU A 1 146 ? 12.600 33.984 1.257 1.00 0.00 ? ? ? ? ? 146 LEU A CG 16 ATOM 36727 C CD1 . LEU A 1 146 ? 11.973 32.708 1.823 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 16 ATOM 36728 C CD2 . LEU A 1 146 ? 11.833 34.509 0.042 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 16 ATOM 36729 H H . LEU A 1 146 ? 14.418 35.913 4.404 1.00 0.00 ? ? ? ? ? 146 LEU A H 16 ATOM 36730 H HA . LEU A 1 146 ? 14.620 35.515 1.503 1.00 0.00 ? ? ? ? ? 146 LEU A HA 16 ATOM 36731 H HB2 . LEU A 1 146 ? 12.586 34.588 3.311 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 16 ATOM 36732 H HB3 . LEU A 1 146 ? 11.898 35.767 2.211 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 16 ATOM 36733 H HG . LEU A 1 146 ? 13.603 33.727 0.919 1.00 0.00 ? ? ? ? ? 146 LEU A HG 16 ATOM 36734 H HD11 . LEU A 1 146 ? 12.455 31.838 1.377 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 16 ATOM 36735 H HD12 . LEU A 1 146 ? 12.109 32.684 2.904 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 16 ATOM 36736 H HD13 . LEU A 1 146 ? 10.908 32.692 1.590 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 16 ATOM 36737 H HD21 . LEU A 1 146 ? 12.011 33.853 -0.811 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 16 ATOM 36738 H HD22 . LEU A 1 146 ? 10.767 34.532 0.267 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 16 ATOM 36739 H HD23 . LEU A 1 146 ? 12.176 35.515 -0.197 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 16 ATOM 36740 N N . SER A 1 147 ? 13.421 37.797 1.080 1.00 0.00 ? ? ? ? ? 147 SER A N 16 ATOM 36741 C CA . SER A 1 147 ? 13.198 39.213 0.841 1.00 0.00 ? ? ? ? ? 147 SER A CA 16 ATOM 36742 C C . SER A 1 147 ? 12.425 39.826 2.011 1.00 0.00 ? ? ? ? ? 147 SER A C 16 ATOM 36743 O O . SER A 1 147 ? 12.865 40.810 2.602 1.00 0.00 ? ? ? ? ? 147 SER A O 16 ATOM 36744 C CB . SER A 1 147 ? 12.442 39.438 -0.470 1.00 0.00 ? ? ? ? ? 147 SER A CB 16 ATOM 36745 O OG . SER A 1 147 ? 11.984 40.781 -0.599 1.00 0.00 ? ? ? ? ? 147 SER A OG 16 ATOM 36746 H H . SER A 1 147 ? 13.233 37.202 0.298 1.00 0.00 ? ? ? ? ? 147 SER A H 16 ATOM 36747 H HA . SER A 1 147 ? 14.192 39.653 0.767 1.00 0.00 ? ? ? ? ? 147 SER A HA 16 ATOM 36748 H HB2 . SER A 1 147 ? 13.093 39.195 -1.310 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 16 ATOM 36749 H HB3 . SER A 1 147 ? 11.591 38.758 -0.519 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 16 ATOM 36750 H HG . SER A 1 147 ? 11.077 40.874 -0.188 1.00 0.00 ? ? ? ? ? 147 SER A HG 16 ATOM 36751 N N . GLY A 1 148 ? 11.287 39.218 2.309 1.00 0.00 ? ? ? ? ? 148 GLY A N 16 ATOM 36752 C CA . GLY A 1 148 ? 10.449 39.691 3.398 1.00 0.00 ? ? ? ? ? 148 GLY A CA 16 ATOM 36753 C C . GLY A 1 148 ? 10.138 41.181 3.243 1.00 0.00 ? ? ? ? ? 148 GLY A C 16 ATOM 36754 O O . GLY A 1 148 ? 10.109 41.700 2.128 1.00 0.00 ? ? ? ? ? 148 GLY A O 16 ATOM 36755 H H . GLY A 1 148 ? 10.936 38.417 1.823 1.00 0.00 ? ? ? ? ? 148 GLY A H 16 ATOM 36756 H HA2 . GLY A 1 148 ? 9.519 39.122 3.420 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 16 ATOM 36757 H HA3 . GLY A 1 148 ? 10.951 39.518 4.350 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 16 ATOM 36758 N N . PRO A 1 149 ? 9.906 41.845 4.407 1.00 0.00 ? ? ? ? ? 149 PRO A N 16 ATOM 36759 C CA . PRO A 1 149 ? 9.599 43.265 4.411 1.00 0.00 ? ? ? ? ? 149 PRO A CA 16 ATOM 36760 C C . PRO A 1 149 ? 10.854 44.098 4.145 1.00 0.00 ? ? ? ? ? 149 PRO A C 16 ATOM 36761 O O . PRO A 1 149 ? 11.957 43.560 4.072 1.00 0.00 ? ? ? ? ? 149 PRO A O 16 ATOM 36762 C CB . PRO A 1 149 ? 8.987 43.531 5.777 1.00 0.00 ? ? ? ? ? 149 PRO A CB 16 ATOM 36763 C CG . PRO A 1 149 ? 9.399 42.359 6.653 1.00 0.00 ? ? ? ? ? 149 PRO A CG 16 ATOM 36764 C CD . PRO A 1 149 ? 9.931 41.262 5.746 1.00 0.00 ? ? ? ? ? 149 PRO A CD 16 ATOM 36765 H HA . PRO A 1 149 ? 8.963 43.484 3.671 1.00 0.00 ? ? ? ? ? 149 PRO A HA 16 ATOM 36766 H HB2 . PRO A 1 149 ? 9.348 44.473 6.189 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 16 ATOM 36767 H HB3 . PRO A 1 149 ? 7.902 43.607 5.711 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 16 ATOM 36768 H HG2 . PRO A 1 149 ? 10.162 42.667 7.369 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 16 ATOM 36769 H HG3 . PRO A 1 149 ? 8.548 41.997 7.231 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 16 ATOM 36770 H HD2 . PRO A 1 149 ? 10.942 40.968 6.031 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 16 ATOM 36771 H HD3 . PRO A 1 149 ? 9.312 40.368 5.800 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 16 ATOM 36772 N N . SER A 1 150 ? 10.643 45.399 4.008 1.00 0.00 ? ? ? ? ? 150 SER A N 16 ATOM 36773 C CA . SER A 1 150 ? 11.744 46.313 3.752 1.00 0.00 ? ? ? ? ? 150 SER A CA 16 ATOM 36774 C C . SER A 1 150 ? 12.826 46.140 4.820 1.00 0.00 ? ? ? ? ? 150 SER A C 16 ATOM 36775 O O . SER A 1 150 ? 12.667 46.599 5.950 1.00 0.00 ? ? ? ? ? 150 SER A O 16 ATOM 36776 C CB . SER A 1 150 ? 11.259 47.763 3.718 1.00 0.00 ? ? ? ? ? 150 SER A CB 16 ATOM 36777 O OG . SER A 1 150 ? 10.329 47.990 2.662 1.00 0.00 ? ? ? ? ? 150 SER A OG 16 ATOM 36778 H H . SER A 1 150 ? 9.742 45.829 4.070 1.00 0.00 ? ? ? ? ? 150 SER A H 16 ATOM 36779 H HA . SER A 1 150 ? 12.127 46.035 2.771 1.00 0.00 ? ? ? ? ? 150 SER A HA 16 ATOM 36780 H HB2 . SER A 1 150 ? 10.793 48.013 4.671 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 16 ATOM 36781 H HB3 . SER A 1 150 ? 12.114 48.429 3.598 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 16 ATOM 36782 H HG . SER A 1 150 ? 9.802 47.159 2.486 1.00 0.00 ? ? ? ? ? 150 SER A HG 16 ATOM 36783 N N . SER A 1 151 ? 13.903 45.477 4.424 1.00 0.00 ? ? ? ? ? 151 SER A N 16 ATOM 36784 C CA . SER A 1 151 ? 15.011 45.238 5.332 1.00 0.00 ? ? ? ? ? 151 SER A CA 16 ATOM 36785 C C . SER A 1 151 ? 15.982 46.420 5.296 1.00 0.00 ? ? ? ? ? 151 SER A C 16 ATOM 36786 O O . SER A 1 151 ? 15.934 47.239 4.379 1.00 0.00 ? ? ? ? ? 151 SER A O 16 ATOM 36787 C CB . SER A 1 151 ? 15.741 43.941 4.981 1.00 0.00 ? ? ? ? ? 151 SER A CB 16 ATOM 36788 O OG . SER A 1 151 ? 16.175 43.922 3.624 1.00 0.00 ? ? ? ? ? 151 SER A OG 16 ATOM 36789 H H . SER A 1 151 ? 14.024 45.107 3.503 1.00 0.00 ? ? ? ? ? 151 SER A H 16 ATOM 36790 H HA . SER A 1 151 ? 14.560 45.145 6.320 1.00 0.00 ? ? ? ? ? 151 SER A HA 16 ATOM 36791 H HB2 . SER A 1 151 ? 16.603 43.820 5.639 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 16 ATOM 36792 H HB3 . SER A 1 151 ? 15.081 43.093 5.162 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 16 ATOM 36793 H HG . SER A 1 151 ? 17.056 43.455 3.553 1.00 0.00 ? ? ? ? ? 151 SER A HG 16 ATOM 36794 N N . GLY A 1 152 ? 16.841 46.471 6.303 1.00 0.00 ? ? ? ? ? 152 GLY A N 16 ATOM 36795 C CA . GLY A 1 152 ? 17.821 47.539 6.398 1.00 0.00 ? ? ? ? ? 152 GLY A CA 16 ATOM 36796 C C . GLY A 1 152 ? 18.328 47.693 7.833 1.00 0.00 ? ? ? ? ? 152 GLY A C 16 ATOM 36797 O O . GLY A 1 152 ? 19.484 48.054 8.052 1.00 0.00 ? ? ? ? ? 152 GLY A O 16 ATOM 36798 H H . GLY A 1 152 ? 16.873 45.801 7.045 1.00 0.00 ? ? ? ? ? 152 GLY A H 16 ATOM 36799 H HA2 . GLY A 1 152 ? 18.659 47.329 5.733 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 16 ATOM 36800 H HA3 . GLY A 1 152 ? 17.377 48.477 6.063 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 16 ATOM 36801 N N . GLY A 1 1 ? -36.287 6.582 -6.491 1.00 0.00 ? ? ? ? ? 1 GLY A N 17 ATOM 36802 C CA . GLY A 1 1 ? -34.990 6.787 -7.113 1.00 0.00 ? ? ? ? ? 1 GLY A CA 17 ATOM 36803 C C . GLY A 1 1 ? -34.523 5.522 -7.837 1.00 0.00 ? ? ? ? ? 1 GLY A C 17 ATOM 36804 O O . GLY A 1 1 ? -34.759 4.410 -7.367 1.00 0.00 ? ? ? ? ? 1 GLY A O 17 ATOM 36805 H 1H . GLY A 1 1 ? -36.907 5.980 -6.995 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 17 ATOM 36806 H HA2 . GLY A 1 1 ? -35.047 7.615 -7.819 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 17 ATOM 36807 H HA3 . GLY A 1 1 ? -34.259 7.066 -6.354 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 17 ATOM 36808 N N . SER A 1 2 ? -33.870 5.735 -8.970 1.00 0.00 ? ? ? ? ? 2 SER A N 17 ATOM 36809 C CA . SER A 1 2 ? -33.368 4.626 -9.764 1.00 0.00 ? ? ? ? ? 2 SER A CA 17 ATOM 36810 C C . SER A 1 2 ? -32.217 5.099 -10.654 1.00 0.00 ? ? ? ? ? 2 SER A C 17 ATOM 36811 O O . SER A 1 2 ? -32.071 6.295 -10.904 1.00 0.00 ? ? ? ? ? 2 SER A O 17 ATOM 36812 C CB . SER A 1 2 ? -34.480 4.012 -10.616 1.00 0.00 ? ? ? ? ? 2 SER A CB 17 ATOM 36813 O OG . SER A 1 2 ? -34.163 2.686 -11.033 1.00 0.00 ? ? ? ? ? 2 SER A OG 17 ATOM 36814 H H . SER A 1 2 ? -33.682 6.643 -9.346 1.00 0.00 ? ? ? ? ? 2 SER A H 17 ATOM 36815 H HA . SER A 1 2 ? -33.016 3.890 -9.042 1.00 0.00 ? ? ? ? ? 2 SER A HA 17 ATOM 36816 H HB2 . SER A 1 2 ? -35.409 4.001 -10.047 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 17 ATOM 36817 H HB3 . SER A 1 2 ? -34.652 4.636 -11.494 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 17 ATOM 36818 H HG . SER A 1 2 ? -34.562 2.505 -11.931 1.00 0.00 ? ? ? ? ? 2 SER A HG 17 ATOM 36819 N N . SER A 1 3 ? -31.429 4.136 -11.109 1.00 0.00 ? ? ? ? ? 3 SER A N 17 ATOM 36820 C CA . SER A 1 3 ? -30.295 4.439 -11.966 1.00 0.00 ? ? ? ? ? 3 SER A CA 17 ATOM 36821 C C . SER A 1 3 ? -29.527 3.156 -12.291 1.00 0.00 ? ? ? ? ? 3 SER A C 17 ATOM 36822 O O . SER A 1 3 ? -29.790 2.106 -11.706 1.00 0.00 ? ? ? ? ? 3 SER A O 17 ATOM 36823 C CB . SER A 1 3 ? -29.365 5.461 -11.309 1.00 0.00 ? ? ? ? ? 3 SER A CB 17 ATOM 36824 O OG . SER A 1 3 ? -29.262 6.658 -12.075 1.00 0.00 ? ? ? ? ? 3 SER A OG 17 ATOM 36825 H H . SER A 1 3 ? -31.554 3.166 -10.901 1.00 0.00 ? ? ? ? ? 3 SER A H 17 ATOM 36826 H HA . SER A 1 3 ? -30.724 4.868 -12.871 1.00 0.00 ? ? ? ? ? 3 SER A HA 17 ATOM 36827 H HB2 . SER A 1 3 ? -29.736 5.699 -10.312 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 17 ATOM 36828 H HB3 . SER A 1 3 ? -28.375 5.024 -11.185 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 17 ATOM 36829 H HG . SER A 1 3 ? -30.084 7.215 -11.952 1.00 0.00 ? ? ? ? ? 3 SER A HG 17 ATOM 36830 N N . GLY A 1 4 ? -28.595 3.282 -13.223 1.00 0.00 ? ? ? ? ? 4 GLY A N 17 ATOM 36831 C CA . GLY A 1 4 ? -27.787 2.146 -13.633 1.00 0.00 ? ? ? ? ? 4 GLY A CA 17 ATOM 36832 C C . GLY A 1 4 ? -26.493 2.607 -14.306 1.00 0.00 ? ? ? ? ? 4 GLY A C 17 ATOM 36833 O O . GLY A 1 4 ? -26.511 3.064 -15.448 1.00 0.00 ? ? ? ? ? 4 GLY A O 17 ATOM 36834 H H . GLY A 1 4 ? -28.387 4.140 -13.694 1.00 0.00 ? ? ? ? ? 4 GLY A H 17 ATOM 36835 H HA2 . GLY A 1 4 ? -27.551 1.531 -12.765 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 17 ATOM 36836 H HA3 . GLY A 1 4 ? -28.356 1.521 -14.321 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 17 ATOM 36837 N N . SER A 1 5 ? -25.400 2.472 -13.570 1.00 0.00 ? ? ? ? ? 5 SER A N 17 ATOM 36838 C CA . SER A 1 5 ? -24.099 2.870 -14.081 1.00 0.00 ? ? ? ? ? 5 SER A CA 17 ATOM 36839 C C . SER A 1 5 ? -22.990 2.211 -13.258 1.00 0.00 ? ? ? ? ? 5 SER A C 17 ATOM 36840 O O . SER A 1 5 ? -23.215 1.805 -12.119 1.00 0.00 ? ? ? ? ? 5 SER A O 17 ATOM 36841 C CB . SER A 1 5 ? -23.942 4.391 -14.063 1.00 0.00 ? ? ? ? ? 5 SER A CB 17 ATOM 36842 O OG . SER A 1 5 ? -24.666 5.016 -15.119 1.00 0.00 ? ? ? ? ? 5 SER A OG 17 ATOM 36843 H H . SER A 1 5 ? -25.394 2.100 -12.641 1.00 0.00 ? ? ? ? ? 5 SER A H 17 ATOM 36844 H HA . SER A 1 5 ? -24.073 2.514 -15.111 1.00 0.00 ? ? ? ? ? 5 SER A HA 17 ATOM 36845 H HB2 . SER A 1 5 ? -24.289 4.781 -13.106 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 17 ATOM 36846 H HB3 . SER A 1 5 ? -22.885 4.647 -14.146 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 17 ATOM 36847 H HG . SER A 1 5 ? -24.889 5.958 -14.871 1.00 0.00 ? ? ? ? ? 5 SER A HG 17 ATOM 36848 N N . SER A 1 6 ? -21.816 2.127 -13.866 1.00 0.00 ? ? ? ? ? 6 SER A N 17 ATOM 36849 C CA . SER A 1 6 ? -20.672 1.525 -13.204 1.00 0.00 ? ? ? ? ? 6 SER A CA 17 ATOM 36850 C C . SER A 1 6 ? -19.407 1.749 -14.036 1.00 0.00 ? ? ? ? ? 6 SER A C 17 ATOM 36851 O O . SER A 1 6 ? -19.431 1.610 -15.258 1.00 0.00 ? ? ? ? ? 6 SER A O 17 ATOM 36852 C CB . SER A 1 6 ? -20.894 0.029 -12.970 1.00 0.00 ? ? ? ? ? 6 SER A CB 17 ATOM 36853 O OG . SER A 1 6 ? -20.511 -0.369 -11.656 1.00 0.00 ? ? ? ? ? 6 SER A OG 17 ATOM 36854 H H . SER A 1 6 ? -21.641 2.460 -14.792 1.00 0.00 ? ? ? ? ? 6 SER A H 17 ATOM 36855 H HA . SER A 1 6 ? -20.593 2.034 -12.243 1.00 0.00 ? ? ? ? ? 6 SER A HA 17 ATOM 36856 H HB2 . SER A 1 6 ? -21.946 -0.210 -13.129 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 17 ATOM 36857 H HB3 . SER A 1 6 ? -20.323 -0.541 -13.702 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 17 ATOM 36858 H HG . SER A 1 6 ? -20.922 0.243 -10.980 1.00 0.00 ? ? ? ? ? 6 SER A HG 17 ATOM 36859 N N . GLY A 1 7 ? -18.333 2.094 -13.341 1.00 0.00 ? ? ? ? ? 7 GLY A N 17 ATOM 36860 C CA . GLY A 1 7 ? -17.062 2.339 -14.000 1.00 0.00 ? ? ? ? ? 7 GLY A CA 17 ATOM 36861 C C . GLY A 1 7 ? -15.988 2.741 -12.988 1.00 0.00 ? ? ? ? ? 7 GLY A C 17 ATOM 36862 O O . GLY A 1 7 ? -16.253 3.516 -12.070 1.00 0.00 ? ? ? ? ? 7 GLY A O 17 ATOM 36863 H H . GLY A 1 7 ? -18.322 2.205 -12.347 1.00 0.00 ? ? ? ? ? 7 GLY A H 17 ATOM 36864 H HA2 . GLY A 1 7 ? -16.747 1.443 -14.534 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 17 ATOM 36865 H HA3 . GLY A 1 7 ? -17.180 3.128 -14.743 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 17 ATOM 36866 N N . LYS A 1 8 ? -14.797 2.195 -13.188 1.00 0.00 ? ? ? ? ? 8 LYS A N 17 ATOM 36867 C CA . LYS A 1 8 ? -13.682 2.487 -12.304 1.00 0.00 ? ? ? ? ? 8 LYS A CA 17 ATOM 36868 C C . LYS A 1 8 ? -12.559 3.146 -13.107 1.00 0.00 ? ? ? ? ? 8 LYS A C 17 ATOM 36869 O O . LYS A 1 8 ? -12.594 3.156 -14.337 1.00 0.00 ? ? ? ? ? 8 LYS A O 17 ATOM 36870 C CB . LYS A 1 8 ? -13.244 1.224 -11.559 1.00 0.00 ? ? ? ? ? 8 LYS A CB 17 ATOM 36871 C CG . LYS A 1 8 ? -12.931 1.533 -10.094 1.00 0.00 ? ? ? ? ? 8 LYS A CG 17 ATOM 36872 C CD . LYS A 1 8 ? -13.825 0.719 -9.157 1.00 0.00 ? ? ? ? ? 8 LYS A CD 17 ATOM 36873 C CE . LYS A 1 8 ? -14.920 1.595 -8.545 1.00 0.00 ? ? ? ? ? 8 LYS A CE 17 ATOM 36874 N NZ . LYS A 1 8 ? -15.315 1.078 -7.216 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 17 ATOM 36875 H H . LYS A 1 8 ? -14.590 1.565 -13.937 1.00 0.00 ? ? ? ? ? 8 LYS A H 17 ATOM 36876 H HA . LYS A 1 8 ? -14.034 3.197 -11.556 1.00 0.00 ? ? ? ? ? 8 LYS A HA 17 ATOM 36877 H HB2 . LYS A 1 8 ? -14.032 0.473 -11.615 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 17 ATOM 36878 H HB3 . LYS A 1 8 ? -12.364 0.799 -12.041 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 17 ATOM 36879 H HG2 . LYS A 1 8 ? -11.884 1.310 -9.887 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 17 ATOM 36880 H HG3 . LYS A 1 8 ? -13.073 2.597 -9.904 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 17 ATOM 36881 H HD2 . LYS A 1 8 ? -14.280 -0.105 -9.708 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 17 ATOM 36882 H HD3 . LYS A 1 8 ? -13.222 0.277 -8.364 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 17 ATOM 36883 H HE2 . LYS A 1 8 ? -14.564 2.620 -8.452 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 17 ATOM 36884 H HE3 . LYS A 1 8 ? -15.787 1.617 -9.205 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 17 ATOM 36885 H HZ1 . LYS A 1 8 ? -16.246 0.716 -7.261 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 17 ATOM 36886 H HZ2 . LYS A 1 8 ? -14.687 0.349 -6.942 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 17 ATOM 36887 H HZ3 . LYS A 1 8 ? -15.277 1.819 -6.545 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 17 ATOM 36888 N N . LYS A 1 9 ? -11.590 3.682 -12.380 1.00 0.00 ? ? ? ? ? 9 LYS A N 17 ATOM 36889 C CA . LYS A 1 9 ? -10.459 4.342 -13.009 1.00 0.00 ? ? ? ? ? 9 LYS A CA 17 ATOM 36890 C C . LYS A 1 9 ? -9.267 3.383 -13.041 1.00 0.00 ? ? ? ? ? 9 LYS A C 17 ATOM 36891 O O . LYS A 1 9 ? -9.181 2.467 -12.225 1.00 0.00 ? ? ? ? ? 9 LYS A O 17 ATOM 36892 C CB . LYS A 1 9 ? -10.160 5.672 -12.315 1.00 0.00 ? ? ? ? ? 9 LYS A CB 17 ATOM 36893 C CG . LYS A 1 9 ? -9.569 5.443 -10.922 1.00 0.00 ? ? ? ? ? 9 LYS A CG 17 ATOM 36894 C CD . LYS A 1 9 ? -10.542 5.898 -9.832 1.00 0.00 ? ? ? ? ? 9 LYS A CD 17 ATOM 36895 C CE . LYS A 1 9 ? -9.890 5.822 -8.450 1.00 0.00 ? ? ? ? ? 9 LYS A CE 17 ATOM 36896 N NZ . LYS A 1 9 ? -9.309 7.131 -8.078 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 17 ATOM 36897 H H . LYS A 1 9 ? -11.569 3.670 -11.380 1.00 0.00 ? ? ? ? ? 9 LYS A H 17 ATOM 36898 H HA . LYS A 1 9 ? -10.744 4.571 -14.036 1.00 0.00 ? ? ? ? ? 9 LYS A HA 17 ATOM 36899 H HB2 . LYS A 1 9 ? -9.463 6.254 -12.918 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 17 ATOM 36900 H HB3 . LYS A 1 9 ? -11.076 6.257 -12.233 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 17 ATOM 36901 H HG2 . LYS A 1 9 ? -9.339 4.386 -10.791 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 17 ATOM 36902 H HG3 . LYS A 1 9 ? -8.630 5.988 -10.828 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 17 ATOM 36903 H HD2 . LYS A 1 9 ? -10.864 6.920 -10.031 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 17 ATOM 36904 H HD3 . LYS A 1 9 ? -11.435 5.273 -9.852 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 17 ATOM 36905 H HE2 . LYS A 1 9 ? -10.631 5.523 -7.708 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 17 ATOM 36906 H HE3 . LYS A 1 9 ? -9.112 5.058 -8.449 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 17 ATOM 36907 H HZ1 . LYS A 1 9 ? -8.456 7.271 -8.581 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 17 ATOM 36908 H HZ2 . LYS A 1 9 ? -9.954 7.860 -8.307 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 17 ATOM 36909 H HZ3 . LYS A 1 9 ? -9.123 7.147 -7.096 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 17 ATOM 36910 N N . PRO A 1 10 ? -8.353 3.634 -14.016 1.00 0.00 ? ? ? ? ? 10 PRO A N 17 ATOM 36911 C CA . PRO A 1 10 ? -7.170 2.803 -14.164 1.00 0.00 ? ? ? ? ? 10 PRO A CA 17 ATOM 36912 C C . PRO A 1 10 ? -6.142 3.114 -13.074 1.00 0.00 ? ? ? ? ? 10 PRO A C 17 ATOM 36913 O O . PRO A 1 10 ? -6.171 4.189 -12.477 1.00 0.00 ? ? ? ? ? 10 PRO A O 17 ATOM 36914 C CB . PRO A 1 10 ? -6.656 3.096 -15.565 1.00 0.00 ? ? ? ? ? 10 PRO A CB 17 ATOM 36915 C CG . PRO A 1 10 ? -7.293 4.414 -15.975 1.00 0.00 ? ? ? ? ? 10 PRO A CG 17 ATOM 36916 C CD . PRO A 1 10 ? -8.422 4.710 -15.000 1.00 0.00 ? ? ? ? ? 10 PRO A CD 17 ATOM 36917 H HA . PRO A 1 10 ? -7.406 1.838 -14.050 1.00 0.00 ? ? ? ? ? 10 PRO A HA 17 ATOM 36918 H HB2 . PRO A 1 10 ? -5.569 3.168 -15.575 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 17 ATOM 36919 H HB3 . PRO A 1 10 ? -6.930 2.298 -16.255 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 17 ATOM 36920 H HG2 . PRO A 1 10 ? -6.555 5.216 -15.960 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 17 ATOM 36921 H HG3 . PRO A 1 10 ? -7.676 4.352 -16.994 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 17 ATOM 36922 H HD2 . PRO A 1 10 ? -8.293 5.685 -14.530 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 17 ATOM 36923 H HD3 . PRO A 1 10 ? -9.388 4.724 -15.505 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 17 ATOM 36924 N N . LEU A 1 11 ? -5.259 2.153 -12.847 1.00 0.00 ? ? ? ? ? 11 LEU A N 17 ATOM 36925 C CA . LEU A 1 11 ? -4.224 2.310 -11.839 1.00 0.00 ? ? ? ? ? 11 LEU A CA 17 ATOM 36926 C C . LEU A 1 11 ? -3.083 1.333 -12.129 1.00 0.00 ? ? ? ? ? 11 LEU A C 17 ATOM 36927 O O . LEU A 1 11 ? -3.238 0.412 -12.930 1.00 0.00 ? ? ? ? ? 11 LEU A O 17 ATOM 36928 C CB . LEU A 1 11 ? -4.816 2.165 -10.436 1.00 0.00 ? ? ? ? ? 11 LEU A CB 17 ATOM 36929 C CG . LEU A 1 11 ? -5.003 3.463 -9.649 1.00 0.00 ? ? ? ? ? 11 LEU A CG 17 ATOM 36930 C CD1 . LEU A 1 11 ? -6.166 3.344 -8.663 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 17 ATOM 36931 C CD2 . LEU A 1 11 ? -3.703 3.876 -8.955 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 17 ATOM 36932 H H . LEU A 1 11 ? -5.242 1.281 -13.337 1.00 0.00 ? ? ? ? ? 11 LEU A H 17 ATOM 36933 H HA . LEU A 1 11 ? -3.838 3.326 -11.923 1.00 0.00 ? ? ? ? ? 11 LEU A HA 17 ATOM 36934 H HB2 . LEU A 1 11 ? -5.785 1.672 -10.522 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 17 ATOM 36935 H HB3 . LEU A 1 11 ? -4.172 1.502 -9.858 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 17 ATOM 36936 H HG . LEU A 1 11 ? -5.258 4.256 -10.353 1.00 0.00 ? ? ? ? ? 11 LEU A HG 17 ATOM 36937 H HD11 . LEU A 1 11 ? -5.936 2.581 -7.919 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 17 ATOM 36938 H HD12 . LEU A 1 11 ? -6.321 4.302 -8.165 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 17 ATOM 36939 H HD13 . LEU A 1 11 ? -7.072 3.064 -9.201 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 17 ATOM 36940 H HD21 . LEU A 1 11 ? -3.930 4.270 -7.965 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 17 ATOM 36941 H HD22 . LEU A 1 11 ? -3.051 3.008 -8.860 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 17 ATOM 36942 H HD23 . LEU A 1 11 ? -3.203 4.643 -9.547 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 17 ATOM 36943 N N . SER A 1 12 ? -1.962 1.567 -11.462 1.00 0.00 ? ? ? ? ? 12 SER A N 17 ATOM 36944 C CA . SER A 1 12 ? -0.796 0.719 -11.638 1.00 0.00 ? ? ? ? ? 12 SER A CA 17 ATOM 36945 C C . SER A 1 12 ? -0.432 0.047 -10.313 1.00 0.00 ? ? ? ? ? 12 SER A C 17 ATOM 36946 O O . SER A 1 12 ? -0.644 0.618 -9.244 1.00 0.00 ? ? ? ? ? 12 SER A O 17 ATOM 36947 C CB . SER A 1 12 ? 0.393 1.521 -12.171 1.00 0.00 ? ? ? ? ? 12 SER A CB 17 ATOM 36948 O OG . SER A 1 12 ? 0.196 1.937 -13.519 1.00 0.00 ? ? ? ? ? 12 SER A OG 17 ATOM 36949 H H . SER A 1 12 ? -1.845 2.318 -10.813 1.00 0.00 ? ? ? ? ? 12 SER A H 17 ATOM 36950 H HA . SER A 1 12 ? -1.090 -0.027 -12.377 1.00 0.00 ? ? ? ? ? 12 SER A HA 17 ATOM 36951 H HB2 . SER A 1 12 ? 0.551 2.397 -11.541 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 17 ATOM 36952 H HB3 . SER A 1 12 ? 1.297 0.916 -12.106 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 17 ATOM 36953 H HG . SER A 1 12 ? -0.782 2.008 -13.716 1.00 0.00 ? ? ? ? ? 12 SER A HG 17 ATOM 36954 N N . VAL A 1 13 ? 0.110 -1.157 -10.425 1.00 0.00 ? ? ? ? ? 13 VAL A N 17 ATOM 36955 C CA . VAL A 1 13 ? 0.505 -1.912 -9.249 1.00 0.00 ? ? ? ? ? 13 VAL A CA 17 ATOM 36956 C C . VAL A 1 13 ? 1.915 -2.470 -9.455 1.00 0.00 ? ? ? ? ? 13 VAL A C 17 ATOM 36957 O O . VAL A 1 13 ? 2.273 -2.866 -10.563 1.00 0.00 ? ? ? ? ? 13 VAL A O 17 ATOM 36958 C CB . VAL A 1 13 ? -0.530 -3.000 -8.953 1.00 0.00 ? ? ? ? ? 13 VAL A CB 17 ATOM 36959 C CG1 . VAL A 1 13 ? -1.869 -2.679 -9.621 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 17 ATOM 36960 C CG2 . VAL A 1 13 ? -0.018 -4.376 -9.383 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 17 ATOM 36961 H H . VAL A 1 13 ? 0.279 -1.615 -11.298 1.00 0.00 ? ? ? ? ? 13 VAL A H 17 ATOM 36962 H HA . VAL A 1 13 ? 0.520 -1.223 -8.405 1.00 0.00 ? ? ? ? ? 13 VAL A HA 17 ATOM 36963 H HB . VAL A 1 13 ? -0.692 -3.025 -7.875 1.00 0.00 ? ? ? ? ? 13 VAL A HB 17 ATOM 36964 H HG11 . VAL A 1 13 ? -2.623 -3.390 -9.285 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 17 ATOM 36965 H HG12 . VAL A 1 13 ? -2.176 -1.669 -9.351 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 17 ATOM 36966 H HG13 . VAL A 1 13 ? -1.760 -2.749 -10.703 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 17 ATOM 36967 H HG21 . VAL A 1 13 ? 0.604 -4.796 -8.593 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 17 ATOM 36968 H HG22 . VAL A 1 13 ? -0.865 -5.037 -9.569 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 17 ATOM 36969 H HG23 . VAL A 1 13 ? 0.571 -4.275 -10.295 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 17 ATOM 36970 N N . PHE A 1 14 ? 2.676 -2.482 -8.371 1.00 0.00 ? ? ? ? ? 14 PHE A N 17 ATOM 36971 C CA . PHE A 1 14 ? 4.039 -2.984 -8.420 1.00 0.00 ? ? ? ? ? 14 PHE A CA 17 ATOM 36972 C C . PHE A 1 14 ? 4.057 -4.510 -8.536 1.00 0.00 ? ? ? ? ? 14 PHE A C 17 ATOM 36973 O O . PHE A 1 14 ? 3.958 -5.214 -7.532 1.00 0.00 ? ? ? ? ? 14 PHE A O 17 ATOM 36974 C CB . PHE A 1 14 ? 4.713 -2.577 -7.108 1.00 0.00 ? ? ? ? ? 14 PHE A CB 17 ATOM 36975 C CG . PHE A 1 14 ? 5.960 -3.396 -6.768 1.00 0.00 ? ? ? ? ? 14 PHE A CG 17 ATOM 36976 C CD1 . PHE A 1 14 ? 7.106 -3.217 -7.478 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 17 ATOM 36977 C CD2 . PHE A 1 14 ? 5.921 -4.304 -5.756 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 17 ATOM 36978 C CE1 . PHE A 1 14 ? 8.263 -3.978 -7.162 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 17 ATOM 36979 C CE2 . PHE A 1 14 ? 7.078 -5.064 -5.441 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 17 ATOM 36980 C CZ . PHE A 1 14 ? 8.224 -4.885 -6.150 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 17 ATOM 36981 H H . PHE A 1 14 ? 2.377 -2.158 -7.474 1.00 0.00 ? ? ? ? ? 14 PHE A H 17 ATOM 36982 H HA . PHE A 1 14 ? 4.513 -2.549 -9.300 1.00 0.00 ? ? ? ? ? 14 PHE A HA 17 ATOM 36983 H HB2 . PHE A 1 14 ? 4.988 -1.523 -7.165 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 17 ATOM 36984 H HB3 . PHE A 1 14 ? 3.993 -2.675 -6.296 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 17 ATOM 36985 H HD1 . PHE A 1 14 ? 7.136 -2.489 -8.289 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 17 ATOM 36986 H HD2 . PHE A 1 14 ? 5.003 -4.447 -5.187 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 17 ATOM 36987 H HE1 . PHE A 1 14 ? 9.181 -3.834 -7.731 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 17 ATOM 36988 H HE2 . PHE A 1 14 ? 7.047 -5.792 -4.629 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 17 ATOM 36989 H HZ . PHE A 1 14 ? 9.112 -5.469 -5.908 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 17 ATOM 36990 N N . LYS A 1 15 ? 4.185 -4.976 -9.770 1.00 0.00 ? ? ? ? ? 15 LYS A N 17 ATOM 36991 C CA . LYS A 1 15 ? 4.218 -6.405 -10.030 1.00 0.00 ? ? ? ? ? 15 LYS A CA 17 ATOM 36992 C C . LYS A 1 15 ? 5.378 -7.034 -9.256 1.00 0.00 ? ? ? ? ? 15 LYS A C 17 ATOM 36993 O O . LYS A 1 15 ? 6.528 -6.964 -9.688 1.00 0.00 ? ? ? ? ? 15 LYS A O 17 ATOM 36994 C CB . LYS A 1 15 ? 4.266 -6.674 -11.536 1.00 0.00 ? ? ? ? ? 15 LYS A CB 17 ATOM 36995 C CG . LYS A 1 15 ? 2.866 -6.954 -12.087 1.00 0.00 ? ? ? ? ? 15 LYS A CG 17 ATOM 36996 C CD . LYS A 1 15 ? 1.997 -5.696 -12.040 1.00 0.00 ? ? ? ? ? 15 LYS A CD 17 ATOM 36997 C CE . LYS A 1 15 ? 0.517 -6.057 -11.896 1.00 0.00 ? ? ? ? ? 15 LYS A CE 17 ATOM 36998 N NZ . LYS A 1 15 ? 0.135 -7.083 -12.891 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 17 ATOM 36999 H H . LYS A 1 15 ? 4.266 -4.397 -10.581 1.00 0.00 ? ? ? ? ? 15 LYS A H 17 ATOM 37000 H HA . LYS A 1 15 ? 3.285 -6.827 -9.657 1.00 0.00 ? ? ? ? ? 15 LYS A HA 17 ATOM 37001 H HB2 . LYS A 1 15 ? 4.698 -5.816 -12.049 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 17 ATOM 37002 H HB3 . LYS A 1 15 ? 4.916 -7.526 -11.736 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 17 ATOM 37003 H HG2 . LYS A 1 15 ? 2.941 -7.311 -13.115 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 17 ATOM 37004 H HG3 . LYS A 1 15 ? 2.395 -7.748 -11.508 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 17 ATOM 37005 H HD2 . LYS A 1 15 ? 2.305 -5.068 -11.204 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 17 ATOM 37006 H HD3 . LYS A 1 15 ? 2.146 -5.112 -12.949 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 17 ATOM 37007 H HE2 . LYS A 1 15 ? 0.324 -6.428 -10.890 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 17 ATOM 37008 H HE3 . LYS A 1 15 ? -0.095 -5.165 -12.031 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 17 ATOM 37009 H HZ1 . LYS A 1 15 ? -0.602 -6.730 -13.468 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 17 ATOM 37010 H HZ2 . LYS A 1 15 ? 0.926 -7.307 -13.461 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 17 ATOM 37011 H HZ3 . LYS A 1 15 ? -0.178 -7.906 -12.418 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 17 ATOM 37012 N N . GLY A 1 16 ? 5.037 -7.633 -8.125 1.00 0.00 ? ? ? ? ? 16 GLY A N 17 ATOM 37013 C CA . GLY A 1 16 ? 6.036 -8.274 -7.286 1.00 0.00 ? ? ? ? ? 16 GLY A CA 17 ATOM 37014 C C . GLY A 1 16 ? 6.223 -9.740 -7.680 1.00 0.00 ? ? ? ? ? 16 GLY A C 17 ATOM 37015 O O . GLY A 1 16 ? 5.319 -10.357 -8.240 1.00 0.00 ? ? ? ? ? 16 GLY A O 17 ATOM 37016 H H . GLY A 1 16 ? 4.100 -7.685 -7.780 1.00 0.00 ? ? ? ? ? 16 GLY A H 17 ATOM 37017 H HA2 . GLY A 1 16 ? 6.985 -7.745 -7.377 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 17 ATOM 37018 H HA3 . GLY A 1 16 ? 5.734 -8.210 -6.241 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 17 ATOM 37019 N N . PRO A 1 17 ? 7.435 -10.270 -7.363 1.00 0.00 ? ? ? ? ? 17 PRO A N 17 ATOM 37020 C CA . PRO A 1 17 ? 7.753 -11.653 -7.677 1.00 0.00 ? ? ? ? ? 17 PRO A CA 17 ATOM 37021 C C . PRO A 1 17 ? 7.044 -12.610 -6.716 1.00 0.00 ? ? ? ? ? 17 PRO A C 17 ATOM 37022 O O . PRO A 1 17 ? 6.887 -13.793 -7.017 1.00 0.00 ? ? ? ? ? 17 PRO A O 17 ATOM 37023 C CB . PRO A 1 17 ? 9.268 -11.738 -7.590 1.00 0.00 ? ? ? ? ? 17 PRO A CB 17 ATOM 37024 C CG . PRO A 1 17 ? 9.708 -10.528 -6.781 1.00 0.00 ? ? ? ? ? 17 PRO A CG 17 ATOM 37025 C CD . PRO A 1 17 ? 8.531 -9.570 -6.699 1.00 0.00 ? ? ? ? ? 17 PRO A CD 17 ATOM 37026 H HA . PRO A 1 17 ? 7.420 -11.886 -8.590 1.00 0.00 ? ? ? ? ? 17 PRO A HA 17 ATOM 37027 H HB2 . PRO A 1 17 ? 9.580 -12.664 -7.108 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 17 ATOM 37028 H HB3 . PRO A 1 17 ? 9.717 -11.728 -8.583 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 17 ATOM 37029 H HG2 . PRO A 1 17 ? 10.024 -10.831 -5.783 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 17 ATOM 37030 H HG3 . PRO A 1 17 ? 10.562 -10.044 -7.253 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 17 ATOM 37031 H HD2 . PRO A 1 17 ? 8.282 -9.336 -5.664 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 17 ATOM 37032 H HD3 . PRO A 1 17 ? 8.754 -8.625 -7.194 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 17 ATOM 37033 N N . LEU A 1 18 ? 6.636 -12.063 -5.581 1.00 0.00 ? ? ? ? ? 18 LEU A N 17 ATOM 37034 C CA . LEU A 1 18 ? 5.948 -12.854 -4.575 1.00 0.00 ? ? ? ? ? 18 LEU A CA 17 ATOM 37035 C C . LEU A 1 18 ? 4.560 -12.259 -4.325 1.00 0.00 ? ? ? ? ? 18 LEU A C 17 ATOM 37036 O O . LEU A 1 18 ? 3.556 -12.802 -4.783 1.00 0.00 ? ? ? ? ? 18 LEU A O 17 ATOM 37037 C CB . LEU A 1 18 ? 6.802 -12.974 -3.311 1.00 0.00 ? ? ? ? ? 18 LEU A CB 17 ATOM 37038 C CG . LEU A 1 18 ? 8.317 -12.980 -3.524 1.00 0.00 ? ? ? ? ? 18 LEU A CG 17 ATOM 37039 C CD1 . LEU A 1 18 ? 9.057 -12.795 -2.197 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 17 ATOM 37040 C CD2 . LEU A 1 18 ? 8.763 -14.246 -4.257 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 17 ATOM 37041 H H . LEU A 1 18 ? 6.768 -11.101 -5.345 1.00 0.00 ? ? ? ? ? 18 LEU A H 17 ATOM 37042 H HA . LEU A 1 18 ? 5.825 -13.860 -4.977 1.00 0.00 ? ? ? ? ? 18 LEU A HA 17 ATOM 37043 H HB2 . LEU A 1 18 ? 6.551 -12.146 -2.647 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 17 ATOM 37044 H HB3 . LEU A 1 18 ? 6.524 -13.892 -2.794 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 17 ATOM 37045 H HG . LEU A 1 18 ? 8.576 -12.132 -4.158 1.00 0.00 ? ? ? ? ? 18 LEU A HG 17 ATOM 37046 H HD11 . LEU A 1 18 ? 8.827 -13.629 -1.534 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 17 ATOM 37047 H HD12 . LEU A 1 18 ? 10.131 -12.763 -2.382 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 17 ATOM 37048 H HD13 . LEU A 1 18 ? 8.741 -11.862 -1.731 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 17 ATOM 37049 H HD21 . LEU A 1 18 ? 8.801 -15.079 -3.555 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 17 ATOM 37050 H HD22 . LEU A 1 18 ? 8.053 -14.474 -5.053 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 17 ATOM 37051 H HD23 . LEU A 1 18 ? 9.752 -14.088 -4.687 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 17 ATOM 37052 N N . LEU A 1 19 ? 4.549 -11.150 -3.600 1.00 0.00 ? ? ? ? ? 19 LEU A N 17 ATOM 37053 C CA . LEU A 1 19 ? 3.302 -10.475 -3.284 1.00 0.00 ? ? ? ? ? 19 LEU A CA 17 ATOM 37054 C C . LEU A 1 19 ? 3.228 -9.160 -4.061 1.00 0.00 ? ? ? ? ? 19 LEU A C 17 ATOM 37055 O O . LEU A 1 19 ? 4.199 -8.407 -4.108 1.00 0.00 ? ? ? ? ? 19 LEU A O 17 ATOM 37056 C CB . LEU A 1 19 ? 3.153 -10.305 -1.771 1.00 0.00 ? ? ? ? ? 19 LEU A CB 17 ATOM 37057 C CG . LEU A 1 19 ? 1.733 -10.443 -1.217 1.00 0.00 ? ? ? ? ? 19 LEU A CG 17 ATOM 37058 C CD1 . LEU A 1 19 ? 0.699 -9.949 -2.230 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 17 ATOM 37059 C CD2 . LEU A 1 19 ? 1.457 -11.879 -0.768 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 17 ATOM 37060 H H . LEU A 1 19 ? 5.370 -10.715 -3.231 1.00 0.00 ? ? ? ? ? 19 LEU A H 17 ATOM 37061 H HA . LEU A 1 19 ? 2.488 -11.120 -3.617 1.00 0.00 ? ? ? ? ? 19 LEU A HA 17 ATOM 37062 H HB2 . LEU A 1 19 ? 3.787 -11.042 -1.278 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 17 ATOM 37063 H HB3 . LEU A 1 19 ? 3.535 -9.322 -1.496 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 17 ATOM 37064 H HG . LEU A 1 19 ? 1.648 -9.808 -0.334 1.00 0.00 ? ? ? ? ? 19 LEU A HG 17 ATOM 37065 H HD11 . LEU A 1 19 ? 0.662 -10.636 -3.076 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 17 ATOM 37066 H HD12 . LEU A 1 19 ? -0.282 -9.904 -1.756 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 17 ATOM 37067 H HD13 . LEU A 1 19 ? 0.979 -8.956 -2.581 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 17 ATOM 37068 H HD21 . LEU A 1 19 ? 0.465 -12.180 -1.106 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 17 ATOM 37069 H HD22 . LEU A 1 19 ? 2.205 -12.544 -1.199 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 17 ATOM 37070 H HD23 . LEU A 1 19 ? 1.503 -11.935 0.319 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 17 ATOM 37071 N N . HIS A 1 20 ? 2.066 -8.923 -4.652 1.00 0.00 ? ? ? ? ? 20 HIS A N 17 ATOM 37072 C CA . HIS A 1 20 ? 1.852 -7.711 -5.424 1.00 0.00 ? ? ? ? ? 20 HIS A CA 17 ATOM 37073 C C . HIS A 1 20 ? 1.533 -6.550 -4.481 1.00 0.00 ? ? ? ? ? 20 HIS A C 17 ATOM 37074 O O . HIS A 1 20 ? 1.063 -6.764 -3.364 1.00 0.00 ? ? ? ? ? 20 HIS A O 17 ATOM 37075 C CB . HIS A 1 20 ? 0.771 -7.927 -6.486 1.00 0.00 ? ? ? ? ? 20 HIS A CB 17 ATOM 37076 C CG . HIS A 1 20 ? 1.287 -8.517 -7.777 1.00 0.00 ? ? ? ? ? 20 HIS A CG 17 ATOM 37077 N ND1 . HIS A 1 20 ? 0.608 -8.402 -8.977 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 17 ATOM 37078 C CD2 . HIS A 1 20 ? 2.422 -9.225 -8.042 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 17 ATOM 37079 C CE1 . HIS A 1 20 ? 1.311 -9.019 -9.916 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 17 ATOM 37080 N NE2 . HIS A 1 20 ? 2.435 -9.529 -9.334 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 17 ATOM 37081 H H . HIS A 1 20 ? 1.280 -9.540 -4.609 1.00 0.00 ? ? ? ? ? 20 HIS A H 17 ATOM 37082 H HA . HIS A 1 20 ? 2.788 -7.501 -5.942 1.00 0.00 ? ? ? ? ? 20 HIS A HA 17 ATOM 37083 H HB2 . HIS A 1 20 ? 0.003 -8.584 -6.079 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 17 ATOM 37084 H HB3 . HIS A 1 20 ? 0.292 -6.972 -6.701 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 17 ATOM 37085 H HD1 . HIS A 1 20 ? -0.265 -7.934 -9.113 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 17 ATOM 37086 H HD2 . HIS A 1 20 ? 3.188 -9.497 -7.315 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 17 ATOM 37087 H HE1 . HIS A 1 20 ? 1.040 -9.104 -10.968 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 17 ATOM 37088 N N . ILE A 1 21 ? 1.801 -5.346 -4.964 1.00 0.00 ? ? ? ? ? 21 ILE A N 17 ATOM 37089 C CA . ILE A 1 21 ? 1.548 -4.150 -4.178 1.00 0.00 ? ? ? ? ? 21 ILE A CA 17 ATOM 37090 C C . ILE A 1 21 ? 0.733 -3.160 -5.011 1.00 0.00 ? ? ? ? ? 21 ILE A C 17 ATOM 37091 O O . ILE A 1 21 ? 1.152 -2.765 -6.098 1.00 0.00 ? ? ? ? ? 21 ILE A O 17 ATOM 37092 C CB . ILE A 1 21 ? 2.861 -3.572 -3.645 1.00 0.00 ? ? ? ? ? 21 ILE A CB 17 ATOM 37093 C CG1 . ILE A 1 21 ? 3.780 -4.681 -3.130 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 17 ATOM 37094 C CG2 . ILE A 1 21 ? 2.598 -2.505 -2.580 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 17 ATOM 37095 C CD1 . ILE A 1 21 ? 3.434 -5.054 -1.687 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 17 ATOM 37096 H H . ILE A 1 21 ? 2.183 -5.180 -5.873 1.00 0.00 ? ? ? ? ? 21 ILE A H 17 ATOM 37097 H HA . ILE A 1 21 ? 0.953 -4.447 -3.314 1.00 0.00 ? ? ? ? ? 21 ILE A HA 17 ATOM 37098 H HB . ILE A 1 21 ? 3.378 -3.083 -4.470 1.00 0.00 ? ? ? ? ? 21 ILE A HB 17 ATOM 37099 H HG12 . ILE A 1 21 ? 3.688 -5.560 -3.768 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 17 ATOM 37100 H HG13 . ILE A 1 21 ? 4.818 -4.354 -3.186 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 17 ATOM 37101 H HG21 . ILE A 1 21 ? 2.533 -1.526 -3.055 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 17 ATOM 37102 H HG22 . ILE A 1 21 ? 1.659 -2.724 -2.070 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 17 ATOM 37103 H HG23 . ILE A 1 21 ? 3.413 -2.505 -1.857 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 17 ATOM 37104 H HD11 . ILE A 1 21 ? 2.580 -4.464 -1.354 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 17 ATOM 37105 H HD12 . ILE A 1 21 ? 3.185 -6.114 -1.634 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 17 ATOM 37106 H HD13 . ILE A 1 21 ? 4.290 -4.850 -1.044 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 17 ATOM 37107 N N . SER A 1 22 ? -0.417 -2.786 -4.470 1.00 0.00 ? ? ? ? ? 22 SER A N 17 ATOM 37108 C CA . SER A 1 22 ? -1.295 -1.849 -5.150 1.00 0.00 ? ? ? ? ? 22 SER A CA 17 ATOM 37109 C C . SER A 1 22 ? -1.736 -0.749 -4.182 1.00 0.00 ? ? ? ? ? 22 SER A C 17 ATOM 37110 O O . SER A 1 22 ? -2.212 -1.036 -3.085 1.00 0.00 ? ? ? ? ? 22 SER A O 17 ATOM 37111 C CB . SER A 1 22 ? -2.515 -2.562 -5.735 1.00 0.00 ? ? ? ? ? 22 SER A CB 17 ATOM 37112 O OG . SER A 1 22 ? -3.129 -1.804 -6.774 1.00 0.00 ? ? ? ? ? 22 SER A OG 17 ATOM 37113 H H . SER A 1 22 ? -0.751 -3.111 -3.585 1.00 0.00 ? ? ? ? ? 22 SER A H 17 ATOM 37114 H HA . SER A 1 22 ? -0.697 -1.429 -5.959 1.00 0.00 ? ? ? ? ? 22 SER A HA 17 ATOM 37115 H HB2 . SER A 1 22 ? -2.214 -3.534 -6.125 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 17 ATOM 37116 H HB3 . SER A 1 22 ? -3.241 -2.747 -4.943 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 17 ATOM 37117 H HG . SER A 1 22 ? -3.138 -2.332 -7.623 1.00 0.00 ? ? ? ? ? 22 SER A HG 17 ATOM 37118 N N . PRO A 1 23 ? -1.559 0.521 -4.636 1.00 0.00 ? ? ? ? ? 23 PRO A N 17 ATOM 37119 C CA . PRO A 1 23 ? -0.988 0.774 -5.948 1.00 0.00 ? ? ? ? ? 23 PRO A CA 17 ATOM 37120 C C . PRO A 1 23 ? 0.522 0.527 -5.946 1.00 0.00 ? ? ? ? ? 23 PRO A C 17 ATOM 37121 O O . PRO A 1 23 ? 1.046 -0.130 -5.047 1.00 0.00 ? ? ? ? ? 23 PRO A O 17 ATOM 37122 C CB . PRO A 1 23 ? -1.353 2.216 -6.264 1.00 0.00 ? ? ? ? ? 23 PRO A CB 17 ATOM 37123 C CG . PRO A 1 23 ? -1.708 2.857 -4.933 1.00 0.00 ? ? ? ? ? 23 PRO A CG 17 ATOM 37124 C CD . PRO A 1 23 ? -1.895 1.745 -3.914 1.00 0.00 ? ? ? ? ? 23 PRO A CD 17 ATOM 37125 H HA . PRO A 1 23 ? -1.369 0.139 -6.620 1.00 0.00 ? ? ? ? ? 23 PRO A HA 17 ATOM 37126 H HB2 . PRO A 1 23 ? -0.520 2.735 -6.738 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 17 ATOM 37127 H HB3 . PRO A 1 23 ? -2.194 2.263 -6.956 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 17 ATOM 37128 H HG2 . PRO A 1 23 ? -0.919 3.538 -4.614 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 17 ATOM 37129 H HG3 . PRO A 1 23 ? -2.620 3.448 -5.024 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 17 ATOM 37130 H HD2 . PRO A 1 23 ? -1.245 1.886 -3.050 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 17 ATOM 37131 H HD3 . PRO A 1 23 ? -2.919 1.716 -3.541 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 17 ATOM 37132 N N . ALA A 1 24 ? 1.178 1.065 -6.963 1.00 0.00 ? ? ? ? ? 24 ALA A N 17 ATOM 37133 C CA . ALA A 1 24 ? 2.617 0.910 -7.091 1.00 0.00 ? ? ? ? ? 24 ALA A CA 17 ATOM 37134 C C . ALA A 1 24 ? 3.316 1.846 -6.102 1.00 0.00 ? ? ? ? ? 24 ALA A C 17 ATOM 37135 O O . ALA A 1 24 ? 3.448 1.522 -4.923 1.00 0.00 ? ? ? ? ? 24 ALA A O 17 ATOM 37136 C CB . ALA A 1 24 ? 3.033 1.177 -8.539 1.00 0.00 ? ? ? ? ? 24 ALA A CB 17 ATOM 37137 H H . ALA A 1 24 ? 0.744 1.597 -7.690 1.00 0.00 ? ? ? ? ? 24 ALA A H 17 ATOM 37138 H HA . ALA A 1 24 ? 2.864 -0.121 -6.839 1.00 0.00 ? ? ? ? ? 24 ALA A HA 17 ATOM 37139 H HB1 . ALA A 1 24 ? 2.322 1.861 -9.002 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 17 ATOM 37140 H HB2 . ALA A 1 24 ? 4.028 1.622 -8.555 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 17 ATOM 37141 H HB3 . ALA A 1 24 ? 3.047 0.237 -9.092 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 17 ATOM 37142 N N . GLU A 1 25 ? 3.745 2.988 -6.619 1.00 0.00 ? ? ? ? ? 25 GLU A N 17 ATOM 37143 C CA . GLU A 1 25 ? 4.426 3.973 -5.797 1.00 0.00 ? ? ? ? ? 25 GLU A CA 17 ATOM 37144 C C . GLU A 1 25 ? 3.598 5.256 -5.709 1.00 0.00 ? ? ? ? ? 25 GLU A C 17 ATOM 37145 O O . GLU A 1 25 ? 4.006 6.298 -6.220 1.00 0.00 ? ? ? ? ? 25 GLU A O 17 ATOM 37146 C CB . GLU A 1 25 ? 5.829 4.261 -6.335 1.00 0.00 ? ? ? ? ? 25 GLU A CB 17 ATOM 37147 C CG . GLU A 1 25 ? 6.848 3.270 -5.769 1.00 0.00 ? ? ? ? ? 25 GLU A CG 17 ATOM 37148 C CD . GLU A 1 25 ? 8.266 3.622 -6.224 1.00 0.00 ? ? ? ? ? 25 GLU A CD 17 ATOM 37149 O OE1 . GLU A 1 25 ? 8.925 4.386 -5.486 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 17 ATOM 37150 O OE2 . GLU A 1 25 ? 8.659 3.119 -7.298 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 17 ATOM 37151 H H . GLU A 1 25 ? 3.633 3.244 -7.580 1.00 0.00 ? ? ? ? ? 25 GLU A H 17 ATOM 37152 H HA . GLU A 1 25 ? 4.509 3.518 -4.809 1.00 0.00 ? ? ? ? ? 25 GLU A HA 17 ATOM 37153 H HB2 . GLU A 1 25 ? 5.824 4.201 -7.424 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 17 ATOM 37154 H HB3 . GLU A 1 25 ? 6.121 5.278 -6.074 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 17 ATOM 37155 H HG2 . GLU A 1 25 ? 6.800 3.276 -4.680 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 17 ATOM 37156 H HG3 . GLU A 1 25 ? 6.598 2.260 -6.094 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 17 ATOM 37157 N N . GLU A 1 26 ? 2.450 5.139 -5.059 1.00 0.00 ? ? ? ? ? 26 GLU A N 17 ATOM 37158 C CA . GLU A 1 26 ? 1.561 6.277 -4.898 1.00 0.00 ? ? ? ? ? 26 GLU A CA 17 ATOM 37159 C C . GLU A 1 26 ? 0.547 6.005 -3.785 1.00 0.00 ? ? ? ? ? 26 GLU A C 17 ATOM 37160 O O . GLU A 1 26 ? 0.217 4.853 -3.509 1.00 0.00 ? ? ? ? ? 26 GLU A O 17 ATOM 37161 C CB . GLU A 1 26 ? 0.856 6.612 -6.214 1.00 0.00 ? ? ? ? ? 26 GLU A CB 17 ATOM 37162 C CG . GLU A 1 26 ? -0.170 5.535 -6.575 1.00 0.00 ? ? ? ? ? 26 GLU A CG 17 ATOM 37163 C CD . GLU A 1 26 ? -0.172 5.263 -8.081 1.00 0.00 ? ? ? ? ? 26 GLU A CD 17 ATOM 37164 O OE1 . GLU A 1 26 ? -0.109 4.067 -8.441 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 17 ATOM 37165 O OE2 . GLU A 1 26 ? -0.235 6.256 -8.837 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 17 ATOM 37166 H H . GLU A 1 26 ? 2.126 4.288 -4.646 1.00 0.00 ? ? ? ? ? 26 GLU A H 17 ATOM 37167 H HA . GLU A 1 26 ? 2.205 7.110 -4.616 1.00 0.00 ? ? ? ? ? 26 GLU A HA 17 ATOM 37168 H HB2 . GLU A 1 26 ? 0.359 7.578 -6.129 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 17 ATOM 37169 H HB3 . GLU A 1 26 ? 1.591 6.700 -7.013 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 17 ATOM 37170 H HG2 . GLU A 1 26 ? 0.057 4.616 -6.036 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 17 ATOM 37171 H HG3 . GLU A 1 26 ? -1.163 5.853 -6.258 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 17 ATOM 37172 N N . LEU A 1 27 ? 0.080 7.086 -3.177 1.00 0.00 ? ? ? ? ? 27 LEU A N 17 ATOM 37173 C CA . LEU A 1 27 ? -0.891 6.978 -2.101 1.00 0.00 ? ? ? ? ? 27 LEU A CA 17 ATOM 37174 C C . LEU A 1 27 ? -1.782 8.221 -2.098 1.00 0.00 ? ? ? ? ? 27 LEU A C 17 ATOM 37175 O O . LEU A 1 27 ? -1.285 9.346 -2.076 1.00 0.00 ? ? ? ? ? 27 LEU A O 17 ATOM 37176 C CB . LEU A 1 27 ? -0.185 6.724 -0.767 1.00 0.00 ? ? ? ? ? 27 LEU A CB 17 ATOM 37177 C CG . LEU A 1 27 ? 0.203 5.272 -0.480 1.00 0.00 ? ? ? ? ? 27 LEU A CG 17 ATOM 37178 C CD1 . LEU A 1 27 ? 0.680 5.108 0.965 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 17 ATOM 37179 C CD2 . LEU A 1 27 ? -0.946 4.320 -0.816 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 17 ATOM 37180 H H . LEU A 1 27 ? 0.353 8.019 -3.408 1.00 0.00 ? ? ? ? ? 27 LEU A H 17 ATOM 37181 H HA . LEU A 1 27 ? -1.513 6.107 -2.307 1.00 0.00 ? ? ? ? ? 27 LEU A HA 17 ATOM 37182 H HB2 . LEU A 1 27 ? 0.717 7.334 -0.734 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 17 ATOM 37183 H HB3 . LEU A 1 27 ? -0.835 7.071 0.037 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 17 ATOM 37184 H HG . LEU A 1 27 ? 1.040 5.008 -1.127 1.00 0.00 ? ? ? ? ? 27 LEU A HG 17 ATOM 37185 H HD11 . LEU A 1 27 ? 0.095 5.757 1.617 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 17 ATOM 37186 H HD12 . LEU A 1 27 ? 0.552 4.071 1.274 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 17 ATOM 37187 H HD13 . LEU A 1 27 ? 1.734 5.379 1.033 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 17 ATOM 37188 H HD21 . LEU A 1 27 ? -0.793 3.903 -1.811 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 17 ATOM 37189 H HD22 . LEU A 1 27 ? -0.974 3.512 -0.084 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 17 ATOM 37190 H HD23 . LEU A 1 27 ? -1.889 4.866 -0.791 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 17 ATOM 37191 N N . TYR A 1 28 ? -3.084 7.976 -2.120 1.00 0.00 ? ? ? ? ? 28 TYR A N 17 ATOM 37192 C CA . TYR A 1 28 ? -4.050 9.062 -2.120 1.00 0.00 ? ? ? ? ? 28 TYR A CA 17 ATOM 37193 C C . TYR A 1 28 ? -4.789 9.139 -0.783 1.00 0.00 ? ? ? ? ? 28 TYR A C 17 ATOM 37194 O O . TYR A 1 28 ? -5.440 8.179 -0.374 1.00 0.00 ? ? ? ? ? 28 TYR A O 17 ATOM 37195 C CB . TYR A 1 28 ? -5.054 8.733 -3.226 1.00 0.00 ? ? ? ? ? 28 TYR A CB 17 ATOM 37196 C CG . TYR A 1 28 ? -4.414 8.206 -4.512 1.00 0.00 ? ? ? ? ? 28 TYR A CG 17 ATOM 37197 C CD1 . TYR A 1 28 ? -4.263 9.041 -5.600 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 17 ATOM 37198 C CD2 . TYR A 1 28 ? -3.987 6.895 -4.584 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 17 ATOM 37199 C CE1 . TYR A 1 28 ? -3.660 8.545 -6.810 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 17 ATOM 37200 C CE2 . TYR A 1 28 ? -3.384 6.400 -5.794 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 17 ATOM 37201 C CZ . TYR A 1 28 ? -3.250 7.249 -6.847 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 17 ATOM 37202 O OH . TYR A 1 28 ? -2.681 6.781 -7.990 1.00 0.00 ? ? ? ? ? 28 TYR A OH 17 ATOM 37203 H H . TYR A 1 28 ? -3.480 7.058 -2.138 1.00 0.00 ? ? ? ? ? 28 TYR A H 17 ATOM 37204 H HA . TYR A 1 28 ? -3.508 9.994 -2.282 1.00 0.00 ? ? ? ? ? 28 TYR A HA 17 ATOM 37205 H HB2 . TYR A 1 28 ? -5.760 7.990 -2.853 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 17 ATOM 37206 H HB3 . TYR A 1 28 ? -5.629 9.629 -3.460 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 17 ATOM 37207 H HD1 . TYR A 1 28 ? -4.600 10.076 -5.544 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 17 ATOM 37208 H HD2 . TYR A 1 28 ? -4.107 6.236 -3.724 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 17 ATOM 37209 H HE1 . TYR A 1 28 ? -3.534 9.194 -7.677 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 17 ATOM 37210 H HE2 . TYR A 1 28 ? -3.043 5.367 -5.864 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 17 ATOM 37211 H HH . TYR A 1 28 ? -2.558 5.790 -7.930 1.00 0.00 ? ? ? ? ? 28 TYR A HH 17 ATOM 37212 N N . PHE A 1 29 ? -4.664 10.290 -0.139 1.00 0.00 ? ? ? ? ? 29 PHE A N 17 ATOM 37213 C CA . PHE A 1 29 ? -5.311 10.504 1.144 1.00 0.00 ? ? ? ? ? 29 PHE A CA 17 ATOM 37214 C C . PHE A 1 29 ? -6.428 11.543 1.027 1.00 0.00 ? ? ? ? ? 29 PHE A C 17 ATOM 37215 O O . PHE A 1 29 ? -6.478 12.496 1.803 1.00 0.00 ? ? ? ? ? 29 PHE A O 17 ATOM 37216 C CB . PHE A 1 29 ? -4.241 11.028 2.103 1.00 0.00 ? ? ? ? ? 29 PHE A CB 17 ATOM 37217 C CG . PHE A 1 29 ? -3.258 9.959 2.584 1.00 0.00 ? ? ? ? ? 29 PHE A CG 17 ATOM 37218 C CD1 . PHE A 1 29 ? -1.996 9.919 2.078 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 17 ATOM 37219 C CD2 . PHE A 1 29 ? -3.646 9.048 3.517 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 17 ATOM 37220 C CE1 . PHE A 1 29 ? -1.084 8.926 2.523 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 17 ATOM 37221 C CE2 . PHE A 1 29 ? -2.734 8.056 3.962 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 17 ATOM 37222 C CZ . PHE A 1 29 ? -1.472 8.015 3.456 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 17 ATOM 37223 H H . PHE A 1 29 ? -4.132 11.065 -0.479 1.00 0.00 ? ? ? ? ? 29 PHE A H 17 ATOM 37224 H HA . PHE A 1 29 ? -5.737 9.550 1.455 1.00 0.00 ? ? ? ? ? 29 PHE A HA 17 ATOM 37225 H HB2 . PHE A 1 29 ? -3.684 11.824 1.610 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 17 ATOM 37226 H HB3 . PHE A 1 29 ? -4.731 11.472 2.970 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 17 ATOM 37227 H HD1 . PHE A 1 29 ? -1.686 10.648 1.330 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 17 ATOM 37228 H HD2 . PHE A 1 29 ? -4.657 9.081 3.922 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 17 ATOM 37229 H HE1 . PHE A 1 29 ? -0.073 8.894 2.118 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 17 ATOM 37230 H HE2 . PHE A 1 29 ? -3.045 7.326 4.710 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 17 ATOM 37231 H HZ . PHE A 1 29 ? -0.772 7.254 3.798 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 17 ATOM 37232 N N . GLY A 1 30 ? -7.297 11.324 0.051 1.00 0.00 ? ? ? ? ? 30 GLY A N 17 ATOM 37233 C CA . GLY A 1 30 ? -8.410 12.230 -0.177 1.00 0.00 ? ? ? ? ? 30 GLY A CA 17 ATOM 37234 C C . GLY A 1 30 ? -9.412 11.629 -1.165 1.00 0.00 ? ? ? ? ? 30 GLY A C 17 ATOM 37235 O O . GLY A 1 30 ? -9.208 11.691 -2.376 1.00 0.00 ? ? ? ? ? 30 GLY A O 17 ATOM 37236 H H . GLY A 1 30 ? -7.249 10.547 -0.576 1.00 0.00 ? ? ? ? ? 30 GLY A H 17 ATOM 37237 H HA2 . GLY A 1 30 ? -8.909 12.444 0.768 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 17 ATOM 37238 H HA3 . GLY A 1 30 ? -8.038 13.179 -0.564 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 17 ATOM 37239 N N . SER A 1 31 ? -10.473 11.062 -0.610 1.00 0.00 ? ? ? ? ? 31 SER A N 17 ATOM 37240 C CA . SER A 1 31 ? -11.508 10.450 -1.427 1.00 0.00 ? ? ? ? ? 31 SER A CA 17 ATOM 37241 C C . SER A 1 31 ? -12.739 11.356 -1.477 1.00 0.00 ? ? ? ? ? 31 SER A C 17 ATOM 37242 O O . SER A 1 31 ? -12.911 12.224 -0.622 1.00 0.00 ? ? ? ? ? 31 SER A O 17 ATOM 37243 C CB . SER A 1 31 ? -11.887 9.068 -0.892 1.00 0.00 ? ? ? ? ? 31 SER A CB 17 ATOM 37244 O OG . SER A 1 31 ? -11.237 8.021 -1.608 1.00 0.00 ? ? ? ? ? 31 SER A OG 17 ATOM 37245 H H . SER A 1 31 ? -10.632 11.016 0.376 1.00 0.00 ? ? ? ? ? 31 SER A H 17 ATOM 37246 H HA . SER A 1 31 ? -11.069 10.347 -2.419 1.00 0.00 ? ? ? ? ? 31 SER A HA 17 ATOM 37247 H HB2 . SER A 1 31 ? -11.623 9.003 0.164 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 17 ATOM 37248 H HB3 . SER A 1 31 ? -12.967 8.937 -0.959 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 17 ATOM 37249 H HG . SER A 1 31 ? -11.825 7.697 -2.349 1.00 0.00 ? ? ? ? ? 31 SER A HG 17 ATOM 37250 N N . ILE A 1 32 ? -13.565 11.124 -2.487 1.00 0.00 ? ? ? ? ? 32 ILE A N 17 ATOM 37251 C CA . ILE A 1 32 ? -14.776 11.909 -2.659 1.00 0.00 ? ? ? ? ? 32 ILE A CA 17 ATOM 37252 C C . ILE A 1 32 ? -15.607 11.844 -1.376 1.00 0.00 ? ? ? ? ? 32 ILE A C 17 ATOM 37253 O O . ILE A 1 32 ? -16.306 12.797 -1.036 1.00 0.00 ? ? ? ? ? 32 ILE A O 17 ATOM 37254 C CB . ILE A 1 32 ? -15.535 11.456 -3.907 1.00 0.00 ? ? ? ? ? 32 ILE A CB 17 ATOM 37255 C CG1 . ILE A 1 32 ? -16.323 12.615 -4.521 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 17 ATOM 37256 C CG2 . ILE A 1 32 ? -16.430 10.254 -3.598 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 17 ATOM 37257 C CD1 . ILE A 1 32 ? -16.741 12.294 -5.957 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 17 ATOM 37258 H H . ILE A 1 32 ? -13.418 10.417 -3.178 1.00 0.00 ? ? ? ? ? 32 ILE A H 17 ATOM 37259 H HA . ILE A 1 32 ? -14.474 12.944 -2.823 1.00 0.00 ? ? ? ? ? 32 ILE A HA 17 ATOM 37260 H HB . ILE A 1 32 ? -14.807 11.132 -4.651 1.00 0.00 ? ? ? ? ? 32 ILE A HB 17 ATOM 37261 H HG12 . ILE A 1 32 ? -17.208 12.817 -3.917 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 17 ATOM 37262 H HG13 . ILE A 1 32 ? -15.716 13.519 -4.508 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 17 ATOM 37263 H HG21 . ILE A 1 32 ? -17.428 10.602 -3.333 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 17 ATOM 37264 H HG22 . ILE A 1 32 ? -16.491 9.611 -4.477 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 17 ATOM 37265 H HG23 . ILE A 1 32 ? -16.008 9.691 -2.765 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 17 ATOM 37266 H HD11 . ILE A 1 32 ? -17.133 13.194 -6.431 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 17 ATOM 37267 H HD12 . ILE A 1 32 ? -15.876 11.936 -6.516 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 17 ATOM 37268 H HD13 . ILE A 1 32 ? -17.512 11.524 -5.948 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 17 ATOM 37269 N N . GLU A 1 33 ? -15.504 10.710 -0.699 1.00 0.00 ? ? ? ? ? 33 GLU A N 17 ATOM 37270 C CA . GLU A 1 33 ? -16.238 10.508 0.539 1.00 0.00 ? ? ? ? ? 33 GLU A CA 17 ATOM 37271 C C . GLU A 1 33 ? -15.690 11.423 1.636 1.00 0.00 ? ? ? ? ? 33 GLU A C 17 ATOM 37272 O O . GLU A 1 33 ? -14.502 11.742 1.648 1.00 0.00 ? ? ? ? ? 33 GLU A O 17 ATOM 37273 C CB . GLU A 1 33 ? -16.188 9.042 0.973 1.00 0.00 ? ? ? ? ? 33 GLU A CB 17 ATOM 37274 C CG . GLU A 1 33 ? -14.752 8.605 1.268 1.00 0.00 ? ? ? ? ? 33 GLU A CG 17 ATOM 37275 C CD . GLU A 1 33 ? -14.693 7.715 2.511 1.00 0.00 ? ? ? ? ? 33 GLU A CD 17 ATOM 37276 O OE1 . GLU A 1 33 ? -15.355 6.655 2.482 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 17 ATOM 37277 O OE2 . GLU A 1 33 ? -13.989 8.115 3.463 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 17 ATOM 37278 H H . GLU A 1 33 ? -14.933 9.939 -0.982 1.00 0.00 ? ? ? ? ? 33 GLU A H 17 ATOM 37279 H HA . GLU A 1 33 ? -17.269 10.779 0.312 1.00 0.00 ? ? ? ? ? 33 GLU A HA 17 ATOM 37280 H HB2 . GLU A 1 33 ? -16.805 8.901 1.861 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 17 ATOM 37281 H HB3 . GLU A 1 33 ? -16.610 8.412 0.189 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 17 ATOM 37282 H HG2 . GLU A 1 33 ? -14.349 8.066 0.411 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 17 ATOM 37283 H HG3 . GLU A 1 33 ? -14.124 9.484 1.416 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 17 ATOM 37284 N N . SER A 1 34 ? -16.582 11.820 2.532 1.00 0.00 ? ? ? ? ? 34 SER A N 17 ATOM 37285 C CA . SER A 1 34 ? -16.203 12.693 3.630 1.00 0.00 ? ? ? ? ? 34 SER A CA 17 ATOM 37286 C C . SER A 1 34 ? -16.105 11.888 4.927 1.00 0.00 ? ? ? ? ? 34 SER A C 17 ATOM 37287 O O . SER A 1 34 ? -16.264 12.437 6.016 1.00 0.00 ? ? ? ? ? 34 SER A O 17 ATOM 37288 C CB . SER A 1 34 ? -17.202 13.840 3.792 1.00 0.00 ? ? ? ? ? 34 SER A CB 17 ATOM 37289 O OG . SER A 1 34 ? -17.007 14.859 2.815 1.00 0.00 ? ? ? ? ? 34 SER A OG 17 ATOM 37290 H H . SER A 1 34 ? -17.547 11.557 2.515 1.00 0.00 ? ? ? ? ? 34 SER A H 17 ATOM 37291 H HA . SER A 1 34 ? -15.229 13.096 3.355 1.00 0.00 ? ? ? ? ? 34 SER A HA 17 ATOM 37292 H HB2 . SER A 1 34 ? -18.217 13.451 3.713 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 17 ATOM 37293 H HB3 . SER A 1 34 ? -17.102 14.270 4.789 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 17 ATOM 37294 H HG . SER A 1 34 ? -16.176 15.376 3.020 1.00 0.00 ? ? ? ? ? 34 SER A HG 17 ATOM 37295 N N . GLY A 1 35 ? -15.843 10.599 4.768 1.00 0.00 ? ? ? ? ? 35 GLY A N 17 ATOM 37296 C CA . GLY A 1 35 ? -15.721 9.713 5.913 1.00 0.00 ? ? ? ? ? 35 GLY A CA 17 ATOM 37297 C C . GLY A 1 35 ? -14.252 9.421 6.228 1.00 0.00 ? ? ? ? ? 35 GLY A C 17 ATOM 37298 O O . GLY A 1 35 ? -13.841 8.263 6.269 1.00 0.00 ? ? ? ? ? 35 GLY A O 17 ATOM 37299 H H . GLY A 1 35 ? -15.714 10.160 3.879 1.00 0.00 ? ? ? ? ? 35 GLY A H 17 ATOM 37300 H HA2 . GLY A 1 35 ? -16.199 10.167 6.781 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 17 ATOM 37301 H HA3 . GLY A 1 35 ? -16.246 8.779 5.712 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 17 ATOM 37302 N N . GLU A 1 36 ? -13.502 10.493 6.441 1.00 0.00 ? ? ? ? ? 36 GLU A N 17 ATOM 37303 C CA . GLU A 1 36 ? -12.088 10.366 6.751 1.00 0.00 ? ? ? ? ? 36 GLU A CA 17 ATOM 37304 C C . GLU A 1 36 ? -11.311 9.921 5.510 1.00 0.00 ? ? ? ? ? 36 GLU A C 17 ATOM 37305 O O . GLU A 1 36 ? -11.615 8.884 4.922 1.00 0.00 ? ? ? ? ? 36 GLU A O 17 ATOM 37306 C CB . GLU A 1 36 ? -11.866 9.398 7.914 1.00 0.00 ? ? ? ? ? 36 GLU A CB 17 ATOM 37307 C CG . GLU A 1 36 ? -10.918 9.999 8.954 1.00 0.00 ? ? ? ? ? 36 GLU A CG 17 ATOM 37308 C CD . GLU A 1 36 ? -10.353 8.913 9.873 1.00 0.00 ? ? ? ? ? 36 GLU A CD 17 ATOM 37309 O OE1 . GLU A 1 36 ? -10.221 9.205 11.081 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 17 ATOM 37310 O OE2 . GLU A 1 36 ? -10.067 7.817 9.346 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 17 ATOM 37311 H H . GLU A 1 36 ? -13.845 11.431 6.406 1.00 0.00 ? ? ? ? ? 36 GLU A H 17 ATOM 37312 H HA . GLU A 1 36 ? -11.767 11.364 7.050 1.00 0.00 ? ? ? ? ? 36 GLU A HA 17 ATOM 37313 H HB2 . GLU A 1 36 ? -12.821 9.161 8.382 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 17 ATOM 37314 H HB3 . GLU A 1 36 ? -11.453 8.462 7.539 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 17 ATOM 37315 H HG2 . GLU A 1 36 ? -10.101 10.515 8.451 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 17 ATOM 37316 H HG3 . GLU A 1 36 ? -11.448 10.743 9.548 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 17 ATOM 37317 N N . LYS A 1 37 ? -10.323 10.727 5.149 1.00 0.00 ? ? ? ? ? 37 LYS A N 17 ATOM 37318 C CA . LYS A 1 37 ? -9.501 10.429 3.989 1.00 0.00 ? ? ? ? ? 37 LYS A CA 17 ATOM 37319 C C . LYS A 1 37 ? -8.474 9.357 4.360 1.00 0.00 ? ? ? ? ? 37 LYS A C 17 ATOM 37320 O O . LYS A 1 37 ? -7.628 9.575 5.225 1.00 0.00 ? ? ? ? ? 37 LYS A O 17 ATOM 37321 C CB . LYS A 1 37 ? -8.878 11.710 3.431 1.00 0.00 ? ? ? ? ? 37 LYS A CB 17 ATOM 37322 C CG . LYS A 1 37 ? -9.936 12.799 3.245 1.00 0.00 ? ? ? ? ? 37 LYS A CG 17 ATOM 37323 C CD . LYS A 1 37 ? -9.366 14.180 3.575 1.00 0.00 ? ? ? ? ? 37 LYS A CD 17 ATOM 37324 C CE . LYS A 1 37 ? -10.108 14.812 4.755 1.00 0.00 ? ? ? ? ? 37 LYS A CE 17 ATOM 37325 N NZ . LYS A 1 37 ? -10.049 16.289 4.673 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 17 ATOM 37326 H H . LYS A 1 37 ? -10.083 11.569 5.633 1.00 0.00 ? ? ? ? ? 37 LYS A H 17 ATOM 37327 H HA . LYS A 1 37 ? -10.157 10.027 3.218 1.00 0.00 ? ? ? ? ? 37 LYS A HA 17 ATOM 37328 H HB2 . LYS A 1 37 ? -8.100 12.065 4.107 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 17 ATOM 37329 H HB3 . LYS A 1 37 ? -8.397 11.499 2.476 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 17 ATOM 37330 H HG2 . LYS A 1 37 ? -10.299 12.787 2.218 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 17 ATOM 37331 H HG3 . LYS A 1 37 ? -10.792 12.592 3.888 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 17 ATOM 37332 H HD2 . LYS A 1 37 ? -8.306 14.092 3.813 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 17 ATOM 37333 H HD3 . LYS A 1 37 ? -9.444 14.828 2.702 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 17 ATOM 37334 H HE2 . LYS A 1 37 ? -11.147 14.483 4.757 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 17 ATOM 37335 H HE3 . LYS A 1 37 ? -9.665 14.476 5.692 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 17 ATOM 37336 H HZ1 . LYS A 1 37 ? -10.943 16.643 4.397 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 17 ATOM 37337 H HZ2 . LYS A 1 37 ? -9.804 16.663 5.567 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 17 ATOM 37338 H HZ3 . LYS A 1 37 ? -9.361 16.558 3.998 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 17 ATOM 37339 N N . LYS A 1 38 ? -8.583 8.221 3.686 1.00 0.00 ? ? ? ? ? 38 LYS A N 17 ATOM 37340 C CA . LYS A 1 38 ? -7.675 7.114 3.934 1.00 0.00 ? ? ? ? ? 38 LYS A CA 17 ATOM 37341 C C . LYS A 1 38 ? -7.498 6.307 2.646 1.00 0.00 ? ? ? ? ? 38 LYS A C 17 ATOM 37342 O O . LYS A 1 38 ? -8.347 6.356 1.757 1.00 0.00 ? ? ? ? ? 38 LYS A O 17 ATOM 37343 C CB . LYS A 1 38 ? -8.158 6.280 5.121 1.00 0.00 ? ? ? ? ? 38 LYS A CB 17 ATOM 37344 C CG . LYS A 1 38 ? -9.578 5.762 4.885 1.00 0.00 ? ? ? ? ? 38 LYS A CG 17 ATOM 37345 C CD . LYS A 1 38 ? -9.563 4.483 4.045 1.00 0.00 ? ? ? ? ? 38 LYS A CD 17 ATOM 37346 C CE . LYS A 1 38 ? -10.245 3.332 4.786 1.00 0.00 ? ? ? ? ? 38 LYS A CE 17 ATOM 37347 N NZ . LYS A 1 38 ? -11.573 3.050 4.196 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 17 ATOM 37348 H H . LYS A 1 38 ? -9.274 8.051 2.984 1.00 0.00 ? ? ? ? ? 38 LYS A H 17 ATOM 37349 H HA . LYS A 1 38 ? -6.709 7.539 4.210 1.00 0.00 ? ? ? ? ? 38 LYS A HA 17 ATOM 37350 H HB2 . LYS A 1 38 ? -7.482 5.439 5.279 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 17 ATOM 37351 H HB3 . LYS A 1 38 ? -8.133 6.883 6.028 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 17 ATOM 37352 H HG2 . LYS A 1 38 ? -10.062 5.566 5.842 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 17 ATOM 37353 H HG3 . LYS A 1 38 ? -10.169 6.526 4.380 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 17 ATOM 37354 H HD2 . LYS A 1 38 ? -10.071 4.661 3.096 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 17 ATOM 37355 H HD3 . LYS A 1 38 ? -8.535 4.210 3.809 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 17 ATOM 37356 H HE2 . LYS A 1 38 ? -9.622 2.439 4.736 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 17 ATOM 37357 H HE3 . LYS A 1 38 ? -10.355 3.585 5.840 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 17 ATOM 37358 H HZ1 . LYS A 1 38 ? -12.226 2.845 4.926 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 17 ATOM 37359 H HZ2 . LYS A 1 38 ? -11.887 3.850 3.684 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 17 ATOM 37360 H HZ3 . LYS A 1 38 ? -11.505 2.265 3.580 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 17 ATOM 37361 N N . THR A 1 39 ? -6.390 5.584 2.586 1.00 0.00 ? ? ? ? ? 39 THR A N 17 ATOM 37362 C CA . THR A 1 39 ? -6.091 4.767 1.422 1.00 0.00 ? ? ? ? ? 39 THR A CA 17 ATOM 37363 C C . THR A 1 39 ? -6.145 3.282 1.784 1.00 0.00 ? ? ? ? ? 39 THR A C 17 ATOM 37364 O O . THR A 1 39 ? -6.052 2.922 2.956 1.00 0.00 ? ? ? ? ? 39 THR A O 17 ATOM 37365 C CB . THR A 1 39 ? -4.734 5.210 0.869 1.00 0.00 ? ? ? ? ? 39 THR A CB 17 ATOM 37366 O OG1 . THR A 1 39 ? -4.529 4.368 -0.262 1.00 0.00 ? ? ? ? ? 39 THR A OG1 17 ATOM 37367 C CG2 . THR A 1 39 ? -3.578 4.860 1.808 1.00 0.00 ? ? ? ? ? 39 THR A CG2 17 ATOM 37368 H H . THR A 1 39 ? -5.704 5.550 3.313 1.00 0.00 ? ? ? ? ? 39 THR A H 17 ATOM 37369 H HA . THR A 1 39 ? -6.863 4.942 0.672 1.00 0.00 ? ? ? ? ? 39 THR A HA 17 ATOM 37370 H HB . THR A 1 39 ? -4.738 6.274 0.635 1.00 0.00 ? ? ? ? ? 39 THR A HB 17 ATOM 37371 H HG1 . THR A 1 39 ? -4.319 3.437 0.038 1.00 0.00 ? ? ? ? ? 39 THR A HG1 17 ATOM 37372 H HG21 . THR A 1 39 ? -3.529 3.779 1.938 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 17 ATOM 37373 H HG22 . THR A 1 39 ? -2.641 5.218 1.380 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 17 ATOM 37374 H HG23 . THR A 1 39 ? -3.739 5.336 2.776 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 17 ATOM 37375 N N . LEU A 1 40 ? -6.293 2.460 0.755 1.00 0.00 ? ? ? ? ? 40 LEU A N 17 ATOM 37376 C CA . LEU A 1 40 ? -6.360 1.022 0.951 1.00 0.00 ? ? ? ? ? 40 LEU A CA 17 ATOM 37377 C C . LEU A 1 40 ? -5.411 0.333 -0.032 1.00 0.00 ? ? ? ? ? 40 LEU A C 17 ATOM 37378 O O . LEU A 1 40 ? -5.584 0.441 -1.245 1.00 0.00 ? ? ? ? ? 40 LEU A O 17 ATOM 37379 C CB . LEU A 1 40 ? -7.807 0.534 0.853 1.00 0.00 ? ? ? ? ? 40 LEU A CB 17 ATOM 37380 C CG . LEU A 1 40 ? -8.046 -0.934 1.209 1.00 0.00 ? ? ? ? ? 40 LEU A CG 17 ATOM 37381 C CD1 . LEU A 1 40 ? -6.952 -1.457 2.143 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 17 ATOM 37382 C CD2 . LEU A 1 40 ? -9.444 -1.135 1.797 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 17 ATOM 37383 H H . LEU A 1 40 ? -6.367 2.761 -0.195 1.00 0.00 ? ? ? ? ? 40 LEU A H 17 ATOM 37384 H HA . LEU A 1 40 ? -6.018 0.813 1.965 1.00 0.00 ? ? ? ? ? 40 LEU A HA 17 ATOM 37385 H HB2 . LEU A 1 40 ? -8.423 1.151 1.507 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 17 ATOM 37386 H HB3 . LEU A 1 40 ? -8.158 0.702 -0.166 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 17 ATOM 37387 H HG . LEU A 1 40 ? -7.995 -1.521 0.293 1.00 0.00 ? ? ? ? ? 40 LEU A HG 17 ATOM 37388 H HD11 . LEU A 1 40 ? -6.019 -1.556 1.588 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 17 ATOM 37389 H HD12 . LEU A 1 40 ? -6.812 -0.757 2.967 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 17 ATOM 37390 H HD13 . LEU A 1 40 ? -7.245 -2.429 2.538 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 17 ATOM 37391 H HD21 . LEU A 1 40 ? -9.582 -2.185 2.058 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 17 ATOM 37392 H HD22 . LEU A 1 40 ? -9.555 -0.522 2.691 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 17 ATOM 37393 H HD23 . LEU A 1 40 ? -10.193 -0.843 1.061 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 17 ATOM 37394 N N . ILE A 1 41 ? -4.430 -0.359 0.528 1.00 0.00 ? ? ? ? ? 41 ILE A N 17 ATOM 37395 C CA . ILE A 1 41 ? -3.454 -1.065 -0.284 1.00 0.00 ? ? ? ? ? 41 ILE A CA 17 ATOM 37396 C C . ILE A 1 41 ? -3.941 -2.495 -0.532 1.00 0.00 ? ? ? ? ? 41 ILE A C 17 ATOM 37397 O O . ILE A 1 41 ? -4.590 -3.090 0.326 1.00 0.00 ? ? ? ? ? 41 ILE A O 17 ATOM 37398 C CB . ILE A 1 41 ? -2.068 -0.990 0.358 1.00 0.00 ? ? ? ? ? 41 ILE A CB 17 ATOM 37399 C CG1 . ILE A 1 41 ? -1.742 0.440 0.794 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 17 ATOM 37400 C CG2 . ILE A 1 41 ? -0.999 -1.563 -0.575 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 17 ATOM 37401 C CD1 . ILE A 1 41 ? -0.678 0.449 1.894 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 17 ATOM 37402 H H . ILE A 1 41 ? -4.297 -0.442 1.516 1.00 0.00 ? ? ? ? ? 41 ILE A H 17 ATOM 37403 H HA . ILE A 1 41 ? -3.393 -0.550 -1.243 1.00 0.00 ? ? ? ? ? 41 ILE A HA 17 ATOM 37404 H HB . ILE A 1 41 ? -2.074 -1.607 1.257 1.00 0.00 ? ? ? ? ? 41 ILE A HB 17 ATOM 37405 H HG12 . ILE A 1 41 ? -1.388 1.013 -0.064 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 17 ATOM 37406 H HG13 . ILE A 1 41 ? -2.647 0.929 1.153 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 17 ATOM 37407 H HG21 . ILE A 1 41 ? -0.309 -2.181 0.000 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 17 ATOM 37408 H HG22 . ILE A 1 41 ? -1.476 -2.171 -1.344 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 17 ATOM 37409 H HG23 . ILE A 1 41 ? -0.451 -0.747 -1.044 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 17 ATOM 37410 H HD11 . ILE A 1 41 ? -1.126 0.784 2.829 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 17 ATOM 37411 H HD12 . ILE A 1 41 ? -0.279 -0.557 2.022 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 17 ATOM 37412 H HD13 . ILE A 1 41 ? 0.128 1.127 1.614 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 17 ATOM 37413 N N . VAL A 1 42 ? -3.608 -3.004 -1.709 1.00 0.00 ? ? ? ? ? 42 VAL A N 17 ATOM 37414 C CA . VAL A 1 42 ? -4.003 -4.352 -2.080 1.00 0.00 ? ? ? ? ? 42 VAL A CA 17 ATOM 37415 C C . VAL A 1 42 ? -2.751 -5.192 -2.339 1.00 0.00 ? ? ? ? ? 42 VAL A C 17 ATOM 37416 O O . VAL A 1 42 ? -1.819 -4.736 -3.000 1.00 0.00 ? ? ? ? ? 42 VAL A O 17 ATOM 37417 C CB . VAL A 1 42 ? -4.953 -4.307 -3.279 1.00 0.00 ? ? ? ? ? 42 VAL A CB 17 ATOM 37418 C CG1 . VAL A 1 42 ? -5.760 -5.602 -3.387 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 17 ATOM 37419 C CG2 . VAL A 1 42 ? -5.876 -3.090 -3.203 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 17 ATOM 37420 H H . VAL A 1 42 ? -3.080 -2.512 -2.401 1.00 0.00 ? ? ? ? ? 42 VAL A H 17 ATOM 37421 H HA . VAL A 1 42 ? -4.545 -4.780 -1.236 1.00 0.00 ? ? ? ? ? 42 VAL A HA 17 ATOM 37422 H HB . VAL A 1 42 ? -4.349 -4.214 -4.181 1.00 0.00 ? ? ? ? ? 42 VAL A HB 17 ATOM 37423 H HG11 . VAL A 1 42 ? -5.084 -6.440 -3.558 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 17 ATOM 37424 H HG12 . VAL A 1 42 ? -6.312 -5.765 -2.460 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 17 ATOM 37425 H HG13 . VAL A 1 42 ? -6.461 -5.525 -4.218 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 17 ATOM 37426 H HG21 . VAL A 1 42 ? -5.356 -2.215 -3.593 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 17 ATOM 37427 H HG22 . VAL A 1 42 ? -6.771 -3.275 -3.796 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 17 ATOM 37428 H HG23 . VAL A 1 42 ? -6.158 -2.912 -2.165 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 17 ATOM 37429 N N . LEU A 1 43 ? -2.771 -6.405 -1.806 1.00 0.00 ? ? ? ? ? 43 LEU A N 17 ATOM 37430 C CA . LEU A 1 43 ? -1.649 -7.313 -1.971 1.00 0.00 ? ? ? ? ? 43 LEU A CA 17 ATOM 37431 C C . LEU A 1 43 ? -2.130 -8.591 -2.661 1.00 0.00 ? ? ? ? ? 43 LEU A C 17 ATOM 37432 O O . LEU A 1 43 ? -2.796 -9.421 -2.044 1.00 0.00 ? ? ? ? ? 43 LEU A O 17 ATOM 37433 C CB . LEU A 1 43 ? -0.958 -7.562 -0.629 1.00 0.00 ? ? ? ? ? 43 LEU A CB 17 ATOM 37434 C CG . LEU A 1 43 ? -0.523 -6.314 0.143 1.00 0.00 ? ? ? ? ? 43 LEU A CG 17 ATOM 37435 C CD1 . LEU A 1 43 ? -0.234 -6.649 1.607 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 17 ATOM 37436 C CD2 . LEU A 1 43 ? 0.669 -5.637 -0.537 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 17 ATOM 37437 H H . LEU A 1 43 ? -3.533 -6.768 -1.270 1.00 0.00 ? ? ? ? ? 43 LEU A H 17 ATOM 37438 H HA . LEU A 1 43 ? -0.924 -6.822 -2.621 1.00 0.00 ? ? ? ? ? 43 LEU A HA 17 ATOM 37439 H HB2 . LEU A 1 43 ? -1.633 -8.139 0.003 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 17 ATOM 37440 H HB3 . LEU A 1 43 ? -0.078 -8.181 -0.805 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 17 ATOM 37441 H HG . LEU A 1 43 ? -1.347 -5.601 0.132 1.00 0.00 ? ? ? ? ? 43 LEU A HG 17 ATOM 37442 H HD11 . LEU A 1 43 ? 0.385 -7.544 1.660 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 17 ATOM 37443 H HD12 . LEU A 1 43 ? 0.292 -5.815 2.074 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 17 ATOM 37444 H HD13 . LEU A 1 43 ? -1.174 -6.824 2.132 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 17 ATOM 37445 H HD21 . LEU A 1 43 ? 0.472 -5.540 -1.604 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 17 ATOM 37446 H HD22 . LEU A 1 43 ? 0.821 -4.649 -0.103 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 17 ATOM 37447 H HD23 . LEU A 1 43 ? 1.564 -6.241 -0.386 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 17 ATOM 37448 N N . THR A 1 44 ? -1.775 -8.709 -3.932 1.00 0.00 ? ? ? ? ? 44 THR A N 17 ATOM 37449 C CA . THR A 1 44 ? -2.163 -9.872 -4.713 1.00 0.00 ? ? ? ? ? 44 THR A CA 17 ATOM 37450 C C . THR A 1 44 ? -1.022 -10.891 -4.754 1.00 0.00 ? ? ? ? ? 44 THR A C 17 ATOM 37451 O O . THR A 1 44 ? -0.021 -10.680 -5.438 1.00 0.00 ? ? ? ? ? 44 THR A O 17 ATOM 37452 C CB . THR A 1 44 ? -2.596 -9.389 -6.098 1.00 0.00 ? ? ? ? ? 44 THR A CB 17 ATOM 37453 O OG1 . THR A 1 44 ? -3.946 -8.973 -5.914 1.00 0.00 ? ? ? ? ? 44 THR A OG1 17 ATOM 37454 C CG2 . THR A 1 44 ? -2.692 -10.530 -7.113 1.00 0.00 ? ? ? ? ? 44 THR A CG2 17 ATOM 37455 H H . THR A 1 44 ? -1.234 -8.029 -4.427 1.00 0.00 ? ? ? ? ? 44 THR A H 17 ATOM 37456 H HA . THR A 1 44 ? -3.004 -10.354 -4.216 1.00 0.00 ? ? ? ? ? 44 THR A HA 17 ATOM 37457 H HB . THR A 1 44 ? -1.935 -8.601 -6.460 1.00 0.00 ? ? ? ? ? 44 THR A HB 17 ATOM 37458 H HG1 . THR A 1 44 ? -4.131 -8.157 -6.462 1.00 0.00 ? ? ? ? ? 44 THR A HG1 17 ATOM 37459 H HG21 . THR A 1 44 ? -2.027 -10.327 -7.952 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 17 ATOM 37460 H HG22 . THR A 1 44 ? -2.402 -11.466 -6.636 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 17 ATOM 37461 H HG23 . THR A 1 44 ? -3.718 -10.609 -7.474 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 17 ATOM 37462 N N . ASN A 1 45 ? -1.211 -11.973 -4.014 1.00 0.00 ? ? ? ? ? 45 ASN A N 17 ATOM 37463 C CA . ASN A 1 45 ? -0.211 -13.025 -3.957 1.00 0.00 ? ? ? ? ? 45 ASN A CA 17 ATOM 37464 C C . ASN A 1 45 ? -0.162 -13.750 -5.303 1.00 0.00 ? ? ? ? ? 45 ASN A C 17 ATOM 37465 O O . ASN A 1 45 ? -1.106 -14.449 -5.670 1.00 0.00 ? ? ? ? ? 45 ASN A O 17 ATOM 37466 C CB . ASN A 1 45 ? -0.554 -14.054 -2.878 1.00 0.00 ? ? ? ? ? 45 ASN A CB 17 ATOM 37467 C CG . ASN A 1 45 ? 0.715 -14.646 -2.261 1.00 0.00 ? ? ? ? ? 45 ASN A CG 17 ATOM 37468 O OD1 . ASN A 1 45 ? 1.827 -14.236 -2.552 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 17 ATOM 37469 N ND2 . ASN A 1 45 ? 0.488 -15.628 -1.394 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 17 ATOM 37470 H H . ASN A 1 45 ? -2.028 -12.137 -3.461 1.00 0.00 ? ? ? ? ? 45 ASN A H 17 ATOM 37471 H HA . ASN A 1 45 ? 0.725 -12.518 -3.722 1.00 0.00 ? ? ? ? ? 45 ASN A HA 17 ATOM 37472 H HB2 . ASN A 1 45 ? -1.156 -13.584 -2.100 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 17 ATOM 37473 H HB3 . ASN A 1 45 ? -1.158 -14.852 -3.310 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 17 ATOM 37474 H HD21 . ASN A 1 45 ? -0.450 -15.916 -1.199 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 17 ATOM 37475 H HD22 . ASN A 1 45 ? 1.254 -16.079 -0.937 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 17 ATOM 37476 N N . VAL A 1 46 ? 0.947 -13.559 -6.003 1.00 0.00 ? ? ? ? ? 46 VAL A N 17 ATOM 37477 C CA . VAL A 1 46 ? 1.130 -14.186 -7.301 1.00 0.00 ? ? ? ? ? 46 VAL A CA 17 ATOM 37478 C C . VAL A 1 46 ? 2.046 -15.403 -7.149 1.00 0.00 ? ? ? ? ? 46 VAL A C 17 ATOM 37479 O O . VAL A 1 46 ? 2.827 -15.712 -8.048 1.00 0.00 ? ? ? ? ? 46 VAL A O 17 ATOM 37480 C CB . VAL A 1 46 ? 1.659 -13.162 -8.307 1.00 0.00 ? ? ? ? ? 46 VAL A CB 17 ATOM 37481 C CG1 . VAL A 1 46 ? 0.780 -11.910 -8.327 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 17 ATOM 37482 C CG2 . VAL A 1 46 ? 3.116 -12.804 -8.011 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 17 ATOM 37483 H H . VAL A 1 46 ? 1.709 -12.990 -5.697 1.00 0.00 ? ? ? ? ? 46 VAL A H 17 ATOM 37484 H HA . VAL A 1 46 ? 0.152 -14.524 -7.644 1.00 0.00 ? ? ? ? ? 46 VAL A HA 17 ATOM 37485 H HB . VAL A 1 46 ? 1.619 -13.614 -9.298 1.00 0.00 ? ? ? ? ? 46 VAL A HB 17 ATOM 37486 H HG11 . VAL A 1 46 ? 0.981 -11.310 -7.439 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 17 ATOM 37487 H HG12 . VAL A 1 46 ? 1.002 -11.324 -9.219 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 17 ATOM 37488 H HG13 . VAL A 1 46 ? -0.270 -12.203 -8.337 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 17 ATOM 37489 H HG21 . VAL A 1 46 ? 3.571 -12.368 -8.900 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 17 ATOM 37490 H HG22 . VAL A 1 46 ? 3.155 -12.084 -7.193 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 17 ATOM 37491 H HG23 . VAL A 1 46 ? 3.661 -13.705 -7.728 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 17 ATOM 37492 N N . THR A 1 47 ? 1.920 -16.060 -6.006 1.00 0.00 ? ? ? ? ? 47 THR A N 17 ATOM 37493 C CA . THR A 1 47 ? 2.726 -17.236 -5.726 1.00 0.00 ? ? ? ? ? 47 THR A CA 17 ATOM 37494 C C . THR A 1 47 ? 1.829 -18.450 -5.477 1.00 0.00 ? ? ? ? ? 47 THR A C 17 ATOM 37495 O O . THR A 1 47 ? 0.633 -18.304 -5.231 1.00 0.00 ? ? ? ? ? 47 THR A O 17 ATOM 37496 C CB . THR A 1 47 ? 3.646 -16.908 -4.548 1.00 0.00 ? ? ? ? ? 47 THR A CB 17 ATOM 37497 O OG1 . THR A 1 47 ? 2.862 -16.052 -3.722 1.00 0.00 ? ? ? ? ? 47 THR A OG1 17 ATOM 37498 C CG2 . THR A 1 47 ? 4.837 -16.041 -4.959 1.00 0.00 ? ? ? ? ? 47 THR A CG2 17 ATOM 37499 H H . THR A 1 47 ? 1.282 -15.802 -5.280 1.00 0.00 ? ? ? ? ? 47 THR A H 17 ATOM 37500 H HA . THR A 1 47 ? 3.328 -17.458 -6.607 1.00 0.00 ? ? ? ? ? 47 THR A HA 17 ATOM 37501 H HB . THR A 1 47 ? 3.980 -17.819 -4.050 1.00 0.00 ? ? ? ? ? 47 THR A HB 17 ATOM 37502 H HG1 . THR A 1 47 ? 2.755 -15.159 -4.160 1.00 0.00 ? ? ? ? ? 47 THR A HG1 17 ATOM 37503 H HG21 . THR A 1 47 ? 5.555 -16.647 -5.512 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 17 ATOM 37504 H HG22 . THR A 1 47 ? 4.490 -15.223 -5.590 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 17 ATOM 37505 H HG23 . THR A 1 47 ? 5.316 -15.635 -4.068 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 17 ATOM 37506 N N . LYS A 1 48 ? 2.442 -19.623 -5.550 1.00 0.00 ? ? ? ? ? 48 LYS A N 17 ATOM 37507 C CA . LYS A 1 48 ? 1.714 -20.862 -5.336 1.00 0.00 ? ? ? ? ? 48 LYS A CA 17 ATOM 37508 C C . LYS A 1 48 ? 1.906 -21.318 -3.888 1.00 0.00 ? ? ? ? ? 48 LYS A C 17 ATOM 37509 O O . LYS A 1 48 ? 1.760 -22.500 -3.581 1.00 0.00 ? ? ? ? ? 48 LYS A O 17 ATOM 37510 C CB . LYS A 1 48 ? 2.127 -21.911 -6.370 1.00 0.00 ? ? ? ? ? 48 LYS A CB 17 ATOM 37511 C CG . LYS A 1 48 ? 0.967 -22.238 -7.313 1.00 0.00 ? ? ? ? ? 48 LYS A CG 17 ATOM 37512 C CD . LYS A 1 48 ? 0.946 -23.727 -7.662 1.00 0.00 ? ? ? ? ? 48 LYS A CD 17 ATOM 37513 C CE . LYS A 1 48 ? 1.434 -23.962 -9.093 1.00 0.00 ? ? ? ? ? 48 LYS A CE 17 ATOM 37514 N NZ . LYS A 1 48 ? 1.058 -25.318 -9.553 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 17 ATOM 37515 H H . LYS A 1 48 ? 3.415 -19.734 -5.751 1.00 0.00 ? ? ? ? ? 48 LYS A H 17 ATOM 37516 H HA . LYS A 1 48 ? 0.657 -20.652 -5.495 1.00 0.00 ? ? ? ? ? 48 LYS A HA 17 ATOM 37517 H HB2 . LYS A 1 48 ? 2.977 -21.545 -6.947 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 17 ATOM 37518 H HB3 . LYS A 1 48 ? 2.454 -22.819 -5.863 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 17 ATOM 37519 H HG2 . LYS A 1 48 ? 0.023 -21.957 -6.845 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 17 ATOM 37520 H HG3 . LYS A 1 48 ? 1.058 -21.648 -8.225 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 17 ATOM 37521 H HD2 . LYS A 1 48 ? 1.578 -24.277 -6.964 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 17 ATOM 37522 H HD3 . LYS A 1 48 ? -0.066 -24.117 -7.550 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 17 ATOM 37523 H HE2 . LYS A 1 48 ? 1.002 -23.214 -9.758 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 17 ATOM 37524 H HE3 . LYS A 1 48 ? 2.516 -23.843 -9.139 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 17 ATOM 37525 H HZ1 . LYS A 1 48 ? 1.064 -25.344 -10.552 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 17 ATOM 37526 H HZ2 . LYS A 1 48 ? 1.715 -25.984 -9.198 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 17 ATOM 37527 H HZ3 . LYS A 1 48 ? 0.143 -25.542 -9.218 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 17 ATOM 37528 N N . ASN A 1 49 ? 2.231 -20.356 -3.037 1.00 0.00 ? ? ? ? ? 49 ASN A N 17 ATOM 37529 C CA . ASN A 1 49 ? 2.445 -20.643 -1.629 1.00 0.00 ? ? ? ? ? 49 ASN A CA 17 ATOM 37530 C C . ASN A 1 49 ? 2.164 -19.383 -0.807 1.00 0.00 ? ? ? ? ? 49 ASN A C 17 ATOM 37531 O O . ASN A 1 49 ? 2.470 -18.274 -1.241 1.00 0.00 ? ? ? ? ? 49 ASN A O 17 ATOM 37532 C CB . ASN A 1 49 ? 3.891 -21.066 -1.366 1.00 0.00 ? ? ? ? ? 49 ASN A CB 17 ATOM 37533 C CG . ASN A 1 49 ? 4.380 -22.044 -2.436 1.00 0.00 ? ? ? ? ? 49 ASN A CG 17 ATOM 37534 O OD1 . ASN A 1 49 ? 4.101 -23.232 -2.402 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 17 ATOM 37535 N ND2 . ASN A 1 49 ? 5.121 -21.482 -3.385 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 17 ATOM 37536 H H . ASN A 1 49 ? 2.348 -19.397 -3.295 1.00 0.00 ? ? ? ? ? 49 ASN A H 17 ATOM 37537 H HA . ASN A 1 49 ? 1.757 -21.455 -1.395 1.00 0.00 ? ? ? ? ? 49 ASN A HA 17 ATOM 37538 H HB2 . ASN A 1 49 ? 4.534 -20.186 -1.352 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 17 ATOM 37539 H HB3 . ASN A 1 49 ? 3.965 -21.530 -0.382 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 17 ATOM 37540 H HD21 . ASN A 1 49 ? 5.313 -20.501 -3.355 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 17 ATOM 37541 H HD22 . ASN A 1 49 ? 5.488 -22.040 -4.130 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 17 ATOM 37542 N N . ILE A 1 50 ? 1.584 -19.597 0.365 1.00 0.00 ? ? ? ? ? 50 ILE A N 17 ATOM 37543 C CA . ILE A 1 50 ? 1.259 -18.492 1.251 1.00 0.00 ? ? ? ? ? 50 ILE A CA 17 ATOM 37544 C C . ILE A 1 50 ? 2.435 -17.515 1.295 1.00 0.00 ? ? ? ? ? 50 ILE A C 17 ATOM 37545 O O . ILE A 1 50 ? 3.589 -17.921 1.162 1.00 0.00 ? ? ? ? ? 50 ILE A O 17 ATOM 37546 C CB . ILE A 1 50 ? 0.842 -19.014 2.628 1.00 0.00 ? ? ? ? ? 50 ILE A CB 17 ATOM 37547 C CG1 . ILE A 1 50 ? -0.562 -19.621 2.582 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 17 ATOM 37548 C CG2 . ILE A 1 50 ? 0.958 -17.918 3.688 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 17 ATOM 37549 C CD1 . ILE A 1 50 ? -1.006 -20.082 3.971 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 17 ATOM 37550 H H . ILE A 1 50 ? 1.339 -20.502 0.711 1.00 0.00 ? ? ? ? ? 50 ILE A H 17 ATOM 37551 H HA . ILE A 1 50 ? 0.397 -17.977 0.828 1.00 0.00 ? ? ? ? ? 50 ILE A HA 17 ATOM 37552 H HB . ILE A 1 50 ? 1.528 -19.812 2.913 1.00 0.00 ? ? ? ? ? 50 ILE A HB 17 ATOM 37553 H HG12 . ILE A 1 50 ? -1.268 -18.885 2.196 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 17 ATOM 37554 H HG13 . ILE A 1 50 ? -0.575 -20.466 1.893 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 17 ATOM 37555 H HG21 . ILE A 1 50 ? 0.226 -18.096 4.476 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 17 ATOM 37556 H HG22 . ILE A 1 50 ? 1.961 -17.929 4.115 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 17 ATOM 37557 H HG23 . ILE A 1 50 ? 0.769 -16.947 3.230 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 17 ATOM 37558 H HD11 . ILE A 1 50 ? -1.718 -20.901 3.872 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 17 ATOM 37559 H HD12 . ILE A 1 50 ? -0.138 -20.421 4.536 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 17 ATOM 37560 H HD13 . ILE A 1 50 ? -1.479 -19.251 4.496 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 17 ATOM 37561 N N . VAL A 1 51 ? 2.103 -16.246 1.482 1.00 0.00 ? ? ? ? ? 51 VAL A N 17 ATOM 37562 C CA . VAL A 1 51 ? 3.117 -15.208 1.544 1.00 0.00 ? ? ? ? ? 51 VAL A CA 17 ATOM 37563 C C . VAL A 1 51 ? 2.760 -14.219 2.655 1.00 0.00 ? ? ? ? ? 51 VAL A C 17 ATOM 37564 O O . VAL A 1 51 ? 1.682 -13.627 2.642 1.00 0.00 ? ? ? ? ? 51 VAL A O 17 ATOM 37565 C CB . VAL A 1 51 ? 3.269 -14.541 0.176 1.00 0.00 ? ? ? ? ? 51 VAL A CB 17 ATOM 37566 C CG1 . VAL A 1 51 ? 4.146 -13.291 0.269 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 17 ATOM 37567 C CG2 . VAL A 1 51 ? 3.825 -15.525 -0.855 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 17 ATOM 37568 H H . VAL A 1 51 ? 1.162 -15.925 1.589 1.00 0.00 ? ? ? ? ? 51 VAL A H 17 ATOM 37569 H HA . VAL A 1 51 ? 4.064 -15.688 1.793 1.00 0.00 ? ? ? ? ? 51 VAL A HA 17 ATOM 37570 H HB . VAL A 1 51 ? 2.279 -14.231 -0.158 1.00 0.00 ? ? ? ? ? 51 VAL A HB 17 ATOM 37571 H HG11 . VAL A 1 51 ? 5.099 -13.549 0.732 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 17 ATOM 37572 H HG12 . VAL A 1 51 ? 4.323 -12.896 -0.731 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 17 ATOM 37573 H HG13 . VAL A 1 51 ? 3.641 -12.537 0.874 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 17 ATOM 37574 H HG21 . VAL A 1 51 ? 3.052 -15.763 -1.585 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 17 ATOM 37575 H HG22 . VAL A 1 51 ? 4.679 -15.076 -1.363 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 17 ATOM 37576 H HG23 . VAL A 1 51 ? 4.142 -16.439 -0.351 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 17 ATOM 37577 N N . ALA A 1 52 ? 3.686 -14.069 3.591 1.00 0.00 ? ? ? ? ? 52 ALA A N 17 ATOM 37578 C CA . ALA A 1 52 ? 3.483 -13.162 4.707 1.00 0.00 ? ? ? ? ? 52 ALA A CA 17 ATOM 37579 C C . ALA A 1 52 ? 3.790 -11.731 4.259 1.00 0.00 ? ? ? ? ? 52 ALA A C 17 ATOM 37580 O O . ALA A 1 52 ? 4.758 -11.498 3.537 1.00 0.00 ? ? ? ? ? 52 ALA A O 17 ATOM 37581 C CB . ALA A 1 52 ? 4.351 -13.601 5.888 1.00 0.00 ? ? ? ? ? 52 ALA A CB 17 ATOM 37582 H H . ALA A 1 52 ? 4.561 -14.554 3.595 1.00 0.00 ? ? ? ? ? 52 ALA A H 17 ATOM 37583 H HA . ALA A 1 52 ? 2.435 -13.225 5.000 1.00 0.00 ? ? ? ? ? 52 ALA A HA 17 ATOM 37584 H HB1 . ALA A 1 52 ? 4.650 -12.726 6.465 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 17 ATOM 37585 H HB2 . ALA A 1 52 ? 3.782 -14.279 6.525 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 17 ATOM 37586 H HB3 . ALA A 1 52 ? 5.239 -14.112 5.516 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 17 ATOM 37587 N N . PHE A 1 53 ? 2.947 -10.812 4.705 1.00 0.00 ? ? ? ? ? 53 PHE A N 17 ATOM 37588 C CA . PHE A 1 53 ? 3.116 -9.411 4.358 1.00 0.00 ? ? ? ? ? 53 PHE A CA 17 ATOM 37589 C C . PHE A 1 53 ? 3.024 -8.523 5.601 1.00 0.00 ? ? ? ? ? 53 PHE A C 17 ATOM 37590 O O . PHE A 1 53 ? 2.296 -8.839 6.541 1.00 0.00 ? ? ? ? ? 53 PHE A O 17 ATOM 37591 C CB . PHE A 1 53 ? 1.979 -9.047 3.401 1.00 0.00 ? ? ? ? ? 53 PHE A CB 17 ATOM 37592 C CG . PHE A 1 53 ? 0.611 -8.927 4.077 1.00 0.00 ? ? ? ? ? 53 PHE A CG 17 ATOM 37593 C CD1 . PHE A 1 53 ? 0.282 -7.793 4.751 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 17 ATOM 37594 C CD2 . PHE A 1 53 ? -0.276 -9.956 4.003 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 17 ATOM 37595 C CE1 . PHE A 1 53 ? -0.987 -7.682 5.378 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 17 ATOM 37596 C CE2 . PHE A 1 53 ? -1.545 -9.845 4.630 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 17 ATOM 37597 C CZ . PHE A 1 53 ? -1.874 -8.710 5.304 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 17 ATOM 37598 H H . PHE A 1 53 ? 2.161 -11.010 5.291 1.00 0.00 ? ? ? ? ? 53 PHE A H 17 ATOM 37599 H HA . PHE A 1 53 ? 4.104 -9.305 3.910 1.00 0.00 ? ? ? ? ? 53 PHE A HA 17 ATOM 37600 H HB2 . PHE A 1 53 ? 2.216 -8.101 2.914 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 17 ATOM 37601 H HB3 . PHE A 1 53 ? 1.921 -9.802 2.618 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 17 ATOM 37602 H HD1 . PHE A 1 53 ? 0.993 -6.968 4.810 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 17 ATOM 37603 H HD2 . PHE A 1 53 ? -0.012 -10.865 3.463 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 17 ATOM 37604 H HE1 . PHE A 1 53 ? -1.250 -6.772 5.918 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 17 ATOM 37605 H HE2 . PHE A 1 53 ? -2.256 -10.669 4.571 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 17 ATOM 37606 H HZ . PHE A 1 53 ? -2.848 -8.625 5.785 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 17 ATOM 37607 N N . LYS A 1 54 ? 3.773 -7.431 5.566 1.00 0.00 ? ? ? ? ? 54 LYS A N 17 ATOM 37608 C CA . LYS A 1 54 ? 3.786 -6.496 6.678 1.00 0.00 ? ? ? ? ? 54 LYS A CA 17 ATOM 37609 C C . LYS A 1 54 ? 3.795 -5.065 6.135 1.00 0.00 ? ? ? ? ? 54 LYS A C 17 ATOM 37610 O O . LYS A 1 54 ? 4.228 -4.828 5.009 1.00 0.00 ? ? ? ? ? 54 LYS A O 17 ATOM 37611 C CB . LYS A 1 54 ? 4.949 -6.803 7.623 1.00 0.00 ? ? ? ? ? 54 LYS A CB 17 ATOM 37612 C CG . LYS A 1 54 ? 4.452 -7.471 8.906 1.00 0.00 ? ? ? ? ? 54 LYS A CG 17 ATOM 37613 C CD . LYS A 1 54 ? 5.578 -7.587 9.935 1.00 0.00 ? ? ? ? ? 54 LYS A CD 17 ATOM 37614 C CE . LYS A 1 54 ? 5.085 -8.272 11.212 1.00 0.00 ? ? ? ? ? 54 LYS A CE 17 ATOM 37615 N NZ . LYS A 1 54 ? 6.174 -8.351 12.211 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 17 ATOM 37616 H H . LYS A 1 54 ? 4.363 -7.182 4.797 1.00 0.00 ? ? ? ? ? 54 LYS A H 17 ATOM 37617 H HA . LYS A 1 54 ? 2.865 -6.646 7.241 1.00 0.00 ? ? ? ? ? 54 LYS A HA 17 ATOM 37618 H HB2 . LYS A 1 54 ? 5.666 -7.455 7.124 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 17 ATOM 37619 H HB3 . LYS A 1 54 ? 5.476 -5.881 7.869 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 17 ATOM 37620 H HG2 . LYS A 1 54 ? 3.629 -6.892 9.326 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 17 ATOM 37621 H HG3 . LYS A 1 54 ? 4.060 -8.462 8.677 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 17 ATOM 37622 H HD2 . LYS A 1 54 ? 6.406 -8.155 9.511 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 17 ATOM 37623 H HD3 . LYS A 1 54 ? 5.961 -6.595 10.175 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 17 ATOM 37624 H HE2 . LYS A 1 54 ? 4.242 -7.719 11.626 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 17 ATOM 37625 H HE3 . LYS A 1 54 ? 4.725 -9.274 10.978 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 17 ATOM 37626 H HZ1 . LYS A 1 54 ? 6.624 -7.461 12.285 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 17 ATOM 37627 H HZ2 . LYS A 1 54 ? 5.793 -8.607 13.100 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 17 ATOM 37628 H HZ3 . LYS A 1 54 ? 6.841 -9.039 11.924 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 17 ATOM 37629 N N . VAL A 1 55 ? 3.312 -4.150 6.962 1.00 0.00 ? ? ? ? ? 55 VAL A N 17 ATOM 37630 C CA . VAL A 1 55 ? 3.259 -2.749 6.579 1.00 0.00 ? ? ? ? ? 55 VAL A CA 17 ATOM 37631 C C . VAL A 1 55 ? 3.981 -1.909 7.635 1.00 0.00 ? ? ? ? ? 55 VAL A C 17 ATOM 37632 O O . VAL A 1 55 ? 3.562 -1.865 8.791 1.00 0.00 ? ? ? ? ? 55 VAL A O 17 ATOM 37633 C CB . VAL A 1 55 ? 1.806 -2.320 6.365 1.00 0.00 ? ? ? ? ? 55 VAL A CB 17 ATOM 37634 C CG1 . VAL A 1 55 ? 1.727 -0.864 5.902 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 17 ATOM 37635 C CG2 . VAL A 1 55 ? 1.100 -3.249 5.375 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 17 ATOM 37636 H H . VAL A 1 55 ? 2.961 -4.352 7.877 1.00 0.00 ? ? ? ? ? 55 VAL A H 17 ATOM 37637 H HA . VAL A 1 55 ? 3.785 -2.648 5.630 1.00 0.00 ? ? ? ? ? 55 VAL A HA 17 ATOM 37638 H HB . VAL A 1 55 ? 1.289 -2.396 7.322 1.00 0.00 ? ? ? ? ? 55 VAL A HB 17 ATOM 37639 H HG11 . VAL A 1 55 ? 0.682 -0.569 5.806 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 17 ATOM 37640 H HG12 . VAL A 1 55 ? 2.220 -0.223 6.634 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 17 ATOM 37641 H HG13 . VAL A 1 55 ? 2.224 -0.762 4.937 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 17 ATOM 37642 H HG21 . VAL A 1 55 ? 0.473 -3.953 5.921 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 17 ATOM 37643 H HG22 . VAL A 1 55 ? 0.480 -2.658 4.701 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 17 ATOM 37644 H HG23 . VAL A 1 55 ? 1.845 -3.797 4.797 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 17 ATOM 37645 N N . ARG A 1 56 ? 5.053 -1.264 7.199 1.00 0.00 ? ? ? ? ? 56 ARG A N 17 ATOM 37646 C CA . ARG A 1 56 ? 5.837 -0.428 8.092 1.00 0.00 ? ? ? ? ? 56 ARG A CA 17 ATOM 37647 C C . ARG A 1 56 ? 5.986 0.979 7.508 1.00 0.00 ? ? ? ? ? 56 ARG A C 17 ATOM 37648 O O . ARG A 1 56 ? 5.595 1.226 6.368 1.00 0.00 ? ? ? ? ? 56 ARG A O 17 ATOM 37649 C CB . ARG A 1 56 ? 7.226 -1.024 8.328 1.00 0.00 ? ? ? ? ? 56 ARG A CB 17 ATOM 37650 C CG . ARG A 1 56 ? 7.149 -2.248 9.243 1.00 0.00 ? ? ? ? ? 56 ARG A CG 17 ATOM 37651 C CD . ARG A 1 56 ? 7.649 -3.502 8.525 1.00 0.00 ? ? ? ? ? 56 ARG A CD 17 ATOM 37652 N NE . ARG A 1 56 ? 8.688 -4.172 9.339 1.00 0.00 ? ? ? ? ? 56 ARG A NE 17 ATOM 37653 C CZ . ARG A 1 56 ? 9.938 -3.712 9.489 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 17 ATOM 37654 N NH1 . ARG A 1 56 ? 10.312 -2.578 8.881 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 17 ATOM 37655 N NH2 . ARG A 1 56 ? 10.813 -4.386 10.247 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 17 ATOM 37656 H H . ARG A 1 56 ? 5.386 -1.305 6.258 1.00 0.00 ? ? ? ? ? 56 ARG A H 17 ATOM 37657 H HA . ARG A 1 56 ? 5.271 -0.408 9.024 1.00 0.00 ? ? ? ? ? 56 ARG A HA 17 ATOM 37658 H HB2 . ARG A 1 56 ? 7.671 -1.307 7.374 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 17 ATOM 37659 H HB3 . ARG A 1 56 ? 7.878 -0.273 8.773 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 17 ATOM 37660 H HG2 . ARG A 1 56 ? 7.746 -2.075 10.138 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 17 ATOM 37661 H HG3 . ARG A 1 56 ? 6.120 -2.398 9.570 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 17 ATOM 37662 H HD2 . ARG A 1 56 ? 6.819 -4.185 8.347 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 17 ATOM 37663 H HD3 . ARG A 1 56 ? 8.057 -3.235 7.549 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 17 ATOM 37664 H HE . ARG A 1 56 ? 8.442 -5.021 9.806 1.00 0.00 ? ? ? ? ? 56 ARG A HE 17 ATOM 37665 H HH11 . ARG A 1 56 ? 9.658 -2.075 8.315 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 17 ATOM 37666 H HH12 . ARG A 1 56 ? 11.244 -2.235 8.993 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 17 ATOM 37667 H HH21 . ARG A 1 56 ? 10.534 -5.232 10.701 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 17 ATOM 37668 H HH22 . ARG A 1 56 ? 11.746 -4.042 10.359 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 17 ATOM 37669 N N . THR A 1 57 ? 6.551 1.864 8.316 1.00 0.00 ? ? ? ? ? 57 THR A N 17 ATOM 37670 C CA . THR A 1 57 ? 6.756 3.239 7.894 1.00 0.00 ? ? ? ? ? 57 THR A CA 17 ATOM 37671 C C . THR A 1 57 ? 7.749 3.940 8.823 1.00 0.00 ? ? ? ? ? 57 THR A C 17 ATOM 37672 O O . THR A 1 57 ? 8.080 3.421 9.888 1.00 0.00 ? ? ? ? ? 57 THR A O 17 ATOM 37673 C CB . THR A 1 57 ? 5.390 3.924 7.836 1.00 0.00 ? ? ? ? ? 57 THR A CB 17 ATOM 37674 O OG1 . THR A 1 57 ? 5.696 5.284 7.536 1.00 0.00 ? ? ? ? ? 57 THR A OG1 17 ATOM 37675 C CG2 . THR A 1 57 ? 4.709 3.989 9.205 1.00 0.00 ? ? ? ? ? 57 THR A CG2 17 ATOM 37676 H H . THR A 1 57 ? 6.866 1.654 9.242 1.00 0.00 ? ? ? ? ? 57 THR A H 17 ATOM 37677 H HA . THR A 1 57 ? 7.201 3.230 6.899 1.00 0.00 ? ? ? ? ? 57 THR A HA 17 ATOM 37678 H HB . THR A 1 57 ? 4.744 3.443 7.102 1.00 0.00 ? ? ? ? ? 57 THR A HB 17 ATOM 37679 H HG1 . THR A 1 57 ? 6.173 5.705 8.307 1.00 0.00 ? ? ? ? ? 57 THR A HG1 17 ATOM 37680 H HG21 . THR A 1 57 ? 3.627 3.961 9.074 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 17 ATOM 37681 H HG22 . THR A 1 57 ? 5.024 3.137 9.808 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 17 ATOM 37682 H HG23 . THR A 1 57 ? 4.990 4.914 9.708 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 17 ATOM 37683 N N . THR A 1 58 ? 8.196 5.108 8.387 1.00 0.00 ? ? ? ? ? 58 THR A N 17 ATOM 37684 C CA . THR A 1 58 ? 9.144 5.885 9.166 1.00 0.00 ? ? ? ? ? 58 THR A CA 17 ATOM 37685 C C . THR A 1 58 ? 8.406 6.794 10.151 1.00 0.00 ? ? ? ? ? 58 THR A C 17 ATOM 37686 O O . THR A 1 58 ? 8.940 7.818 10.576 1.00 0.00 ? ? ? ? ? 58 THR A O 17 ATOM 37687 C CB . THR A 1 58 ? 10.044 6.649 8.192 1.00 0.00 ? ? ? ? ? 58 THR A CB 17 ATOM 37688 O OG1 . THR A 1 58 ? 9.241 7.745 7.764 1.00 0.00 ? ? ? ? ? 58 THR A OG1 17 ATOM 37689 C CG2 . THR A 1 58 ? 10.317 5.862 6.908 1.00 0.00 ? ? ? ? ? 58 THR A CG2 17 ATOM 37690 H H . THR A 1 58 ? 7.921 5.523 7.519 1.00 0.00 ? ? ? ? ? 58 THR A H 17 ATOM 37691 H HA . THR A 1 58 ? 9.749 5.197 9.757 1.00 0.00 ? ? ? ? ? 58 THR A HA 17 ATOM 37692 H HB . THR A 1 58 ? 10.976 6.944 8.673 1.00 0.00 ? ? ? ? ? 58 THR A HB 17 ATOM 37693 H HG1 . THR A 1 58 ? 9.148 8.411 8.504 1.00 0.00 ? ? ? ? ? 58 THR A HG1 17 ATOM 37694 H HG21 . THR A 1 58 ? 10.047 4.817 7.058 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 17 ATOM 37695 H HG22 . THR A 1 58 ? 9.722 6.277 6.095 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 17 ATOM 37696 H HG23 . THR A 1 58 ? 11.375 5.932 6.657 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 17 ATOM 37697 N N . ALA A 1 59 ? 7.191 6.387 10.486 1.00 0.00 ? ? ? ? ? 59 ALA A N 17 ATOM 37698 C CA . ALA A 1 59 ? 6.374 7.152 11.413 1.00 0.00 ? ? ? ? ? 59 ALA A CA 17 ATOM 37699 C C . ALA A 1 59 ? 5.031 6.446 11.605 1.00 0.00 ? ? ? ? ? 59 ALA A C 17 ATOM 37700 O O . ALA A 1 59 ? 4.003 6.916 11.119 1.00 0.00 ? ? ? ? ? 59 ALA A O 17 ATOM 37701 C CB . ALA A 1 59 ? 6.212 8.582 10.891 1.00 0.00 ? ? ? ? ? 59 ALA A CB 17 ATOM 37702 H H . ALA A 1 59 ? 6.764 5.554 10.136 1.00 0.00 ? ? ? ? ? 59 ALA A H 17 ATOM 37703 H HA . ALA A 1 59 ? 6.898 7.184 12.368 1.00 0.00 ? ? ? ? ? 59 ALA A HA 17 ATOM 37704 H HB1 . ALA A 1 59 ? 6.692 9.276 11.581 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 17 ATOM 37705 H HB2 . ALA A 1 59 ? 6.677 8.665 9.909 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 17 ATOM 37706 H HB3 . ALA A 1 59 ? 5.152 8.822 10.813 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 17 ATOM 37707 N N . PRO A 1 60 ? 5.083 5.298 12.332 1.00 0.00 ? ? ? ? ? 60 PRO A N 17 ATOM 37708 C CA . PRO A 1 60 ? 3.883 4.522 12.595 1.00 0.00 ? ? ? ? ? 60 PRO A CA 17 ATOM 37709 C C . PRO A 1 60 ? 3.015 5.198 13.658 1.00 0.00 ? ? ? ? ? 60 PRO A C 17 ATOM 37710 O O . PRO A 1 60 ? 1.960 4.682 14.023 1.00 0.00 ? ? ? ? ? 60 PRO A O 17 ATOM 37711 C CB . PRO A 1 60 ? 4.385 3.152 13.020 1.00 0.00 ? ? ? ? ? 60 PRO A CB 17 ATOM 37712 C CG . PRO A 1 60 ? 5.836 3.349 13.428 1.00 0.00 ? ? ? ? ? 60 PRO A CG 17 ATOM 37713 C CD . PRO A 1 60 ? 6.283 4.711 12.923 1.00 0.00 ? ? ? ? ? 60 PRO A CD 17 ATOM 37714 H HA . PRO A 1 60 ? 3.317 4.471 11.772 1.00 0.00 ? ? ? ? ? 60 PRO A HA 17 ATOM 37715 H HB2 . PRO A 1 60 ? 3.796 2.761 13.849 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 17 ATOM 37716 H HB3 . PRO A 1 60 ? 4.303 2.435 12.203 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 17 ATOM 37717 H HG2 . PRO A 1 60 ? 5.939 3.291 14.512 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 17 ATOM 37718 H HG3 . PRO A 1 60 ? 6.461 2.561 13.006 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 17 ATOM 37719 H HD2 . PRO A 1 60 ? 6.667 5.328 13.735 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 17 ATOM 37720 H HD3 . PRO A 1 60 ? 7.081 4.618 12.187 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 17 ATOM 37721 N N . GLU A 1 61 ? 3.492 6.342 14.127 1.00 0.00 ? ? ? ? ? 61 GLU A N 17 ATOM 37722 C CA . GLU A 1 61 ? 2.773 7.093 15.141 1.00 0.00 ? ? ? ? ? 61 GLU A CA 17 ATOM 37723 C C . GLU A 1 61 ? 2.039 8.276 14.506 1.00 0.00 ? ? ? ? ? 61 GLU A C 17 ATOM 37724 O O . GLU A 1 61 ? 2.126 9.401 14.996 1.00 0.00 ? ? ? ? ? 61 GLU A O 17 ATOM 37725 C CB . GLU A 1 61 ? 3.719 7.565 16.247 1.00 0.00 ? ? ? ? ? 61 GLU A CB 17 ATOM 37726 C CG . GLU A 1 61 ? 4.856 8.412 15.672 1.00 0.00 ? ? ? ? ? 61 GLU A CG 17 ATOM 37727 C CD . GLU A 1 61 ? 5.643 9.103 16.787 1.00 0.00 ? ? ? ? ? 61 GLU A CD 17 ATOM 37728 O OE1 . GLU A 1 61 ? 5.028 9.350 17.847 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 17 ATOM 37729 O OE2 . GLU A 1 61 ? 6.842 9.369 16.555 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 17 ATOM 37730 H H . GLU A 1 61 ? 4.352 6.755 13.825 1.00 0.00 ? ? ? ? ? 61 GLU A H 17 ATOM 37731 H HA . GLU A 1 61 ? 2.051 6.393 15.563 1.00 0.00 ? ? ? ? ? 61 GLU A HA 17 ATOM 37732 H HB2 . GLU A 1 61 ? 3.163 8.148 16.982 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 17 ATOM 37733 H HB3 . GLU A 1 61 ? 4.131 6.703 16.771 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 17 ATOM 37734 H HG2 . GLU A 1 61 ? 5.525 7.780 15.088 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 17 ATOM 37735 H HG3 . GLU A 1 61 ? 4.449 9.160 14.992 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 17 ATOM 37736 N N . LYS A 1 62 ? 1.333 7.981 13.424 1.00 0.00 ? ? ? ? ? 62 LYS A N 17 ATOM 37737 C CA . LYS A 1 62 ? 0.585 9.005 12.716 1.00 0.00 ? ? ? ? ? 62 LYS A CA 17 ATOM 37738 C C . LYS A 1 62 ? -0.346 8.341 11.699 1.00 0.00 ? ? ? ? ? 62 LYS A C 17 ATOM 37739 O O . LYS A 1 62 ? -1.489 8.763 11.530 1.00 0.00 ? ? ? ? ? 62 LYS A O 17 ATOM 37740 C CB . LYS A 1 62 ? 1.536 10.033 12.099 1.00 0.00 ? ? ? ? ? 62 LYS A CB 17 ATOM 37741 C CG . LYS A 1 62 ? 2.712 9.344 11.405 1.00 0.00 ? ? ? ? ? 62 LYS A CG 17 ATOM 37742 C CD . LYS A 1 62 ? 3.303 10.237 10.312 1.00 0.00 ? ? ? ? ? 62 LYS A CD 17 ATOM 37743 C CE . LYS A 1 62 ? 4.303 11.235 10.899 1.00 0.00 ? ? ? ? ? 62 LYS A CE 17 ATOM 37744 N NZ . LYS A 1 62 ? 4.241 12.521 10.170 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 17 ATOM 37745 H H . LYS A 1 62 ? 1.268 7.063 13.032 1.00 0.00 ? ? ? ? ? 62 LYS A H 17 ATOM 37746 H HA . LYS A 1 62 ? -0.025 9.531 13.451 1.00 0.00 ? ? ? ? ? 62 LYS A HA 17 ATOM 37747 H HB2 . LYS A 1 62 ? 0.995 10.649 11.381 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 17 ATOM 37748 H HB3 . LYS A 1 62 ? 1.907 10.702 12.875 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 17 ATOM 37749 H HG2 . LYS A 1 62 ? 3.482 9.104 12.139 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 17 ATOM 37750 H HG3 . LYS A 1 62 ? 2.381 8.402 10.970 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 17 ATOM 37751 H HD2 . LYS A 1 62 ? 3.798 9.620 9.561 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 17 ATOM 37752 H HD3 . LYS A 1 62 ? 2.502 10.775 9.804 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 17 ATOM 37753 H HE2 . LYS A 1 62 ? 4.085 11.398 11.955 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 17 ATOM 37754 H HE3 . LYS A 1 62 ? 5.311 10.826 10.841 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 17 ATOM 37755 H HZ1 . LYS A 1 62 ? 3.465 13.057 10.504 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 17 ATOM 37756 H HZ2 . LYS A 1 62 ? 5.088 13.031 10.321 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 17 ATOM 37757 H HZ3 . LYS A 1 62 ? 4.128 12.345 9.192 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 17 ATOM 37758 N N . TYR A 1 63 ? 0.178 7.312 11.049 1.00 0.00 ? ? ? ? ? 63 TYR A N 17 ATOM 37759 C CA . TYR A 1 63 ? -0.591 6.585 10.054 1.00 0.00 ? ? ? ? ? 63 TYR A CA 17 ATOM 37760 C C . TYR A 1 63 ? -1.122 5.268 10.626 1.00 0.00 ? ? ? ? ? 63 TYR A C 17 ATOM 37761 O O . TYR A 1 63 ? -0.387 4.532 11.282 1.00 0.00 ? ? ? ? ? 63 TYR A O 17 ATOM 37762 C CB . TYR A 1 63 ? 0.380 6.277 8.913 1.00 0.00 ? ? ? ? ? 63 TYR A CB 17 ATOM 37763 C CG . TYR A 1 63 ? 0.884 7.518 8.173 1.00 0.00 ? ? ? ? ? 63 TYR A CG 17 ATOM 37764 C CD1 . TYR A 1 63 ? 2.221 7.856 8.225 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 17 ATOM 37765 C CD2 . TYR A 1 63 ? 0.002 8.299 7.454 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 17 ATOM 37766 C CE1 . TYR A 1 63 ? 2.696 9.024 7.529 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 17 ATOM 37767 C CE2 . TYR A 1 63 ? 0.477 9.467 6.758 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 17 ATOM 37768 C CZ . TYR A 1 63 ? 1.800 9.772 6.830 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 17 ATOM 37769 O OH . TYR A 1 63 ? 2.248 10.875 6.172 1.00 0.00 ? ? ? ? ? 63 TYR A OH 17 ATOM 37770 H H . TYR A 1 63 ? 1.109 6.975 11.193 1.00 0.00 ? ? ? ? ? 63 TYR A H 17 ATOM 37771 H HA . TYR A 1 63 ? -1.434 7.210 9.759 1.00 0.00 ? ? ? ? ? 63 TYR A HA 17 ATOM 37772 H HB2 . TYR A 1 63 ? 1.235 5.733 9.313 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 17 ATOM 37773 H HB3 . TYR A 1 63 ? -0.112 5.616 8.199 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 17 ATOM 37774 H HD1 . TYR A 1 63 ? 2.917 7.240 8.793 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 17 ATOM 37775 H HD2 . TYR A 1 63 ? -1.054 8.031 7.413 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 17 ATOM 37776 H HE1 . TYR A 1 63 ? 3.749 9.303 7.562 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 17 ATOM 37777 H HE2 . TYR A 1 63 ? -0.209 10.092 6.186 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 17 ATOM 37778 H HH . TYR A 1 63 ? 3.097 11.199 6.589 1.00 0.00 ? ? ? ? ? 63 TYR A HH 17 ATOM 37779 N N . ARG A 1 64 ? -2.393 5.012 10.355 1.00 0.00 ? ? ? ? ? 64 ARG A N 17 ATOM 37780 C CA . ARG A 1 64 ? -3.030 3.798 10.834 1.00 0.00 ? ? ? ? ? 64 ARG A CA 17 ATOM 37781 C C . ARG A 1 64 ? -3.005 2.721 9.747 1.00 0.00 ? ? ? ? ? 64 ARG A C 17 ATOM 37782 O O . ARG A 1 64 ? -3.903 2.657 8.910 1.00 0.00 ? ? ? ? ? 64 ARG A O 17 ATOM 37783 C CB . ARG A 1 64 ? -4.480 4.062 11.246 1.00 0.00 ? ? ? ? ? 64 ARG A CB 17 ATOM 37784 C CG . ARG A 1 64 ? -5.083 2.840 11.943 1.00 0.00 ? ? ? ? ? 64 ARG A CG 17 ATOM 37785 C CD . ARG A 1 64 ? -5.433 3.157 13.398 1.00 0.00 ? ? ? ? ? 64 ARG A CD 17 ATOM 37786 N NE . ARG A 1 64 ? -6.648 2.413 13.799 1.00 0.00 ? ? ? ? ? 64 ARG A NE 17 ATOM 37787 C CZ . ARG A 1 64 ? -7.872 2.653 13.309 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 17 ATOM 37788 N NH1 . ARG A 1 64 ? -8.051 3.618 12.397 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 17 ATOM 37789 N NH2 . ARG A 1 64 ? -8.917 1.929 13.732 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 17 ATOM 37790 H H . ARG A 1 64 ? -2.984 5.617 9.820 1.00 0.00 ? ? ? ? ? 64 ARG A H 17 ATOM 37791 H HA . ARG A 1 64 ? -2.440 3.496 11.699 1.00 0.00 ? ? ? ? ? 64 ARG A HA 17 ATOM 37792 H HB2 . ARG A 1 64 ? -4.521 4.923 11.913 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 17 ATOM 37793 H HB3 . ARG A 1 64 ? -5.072 4.312 10.366 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 17 ATOM 37794 H HG2 . ARG A 1 64 ? -5.978 2.519 11.411 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 17 ATOM 37795 H HG3 . ARG A 1 64 ? -4.376 2.011 11.907 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 17 ATOM 37796 H HD2 . ARG A 1 64 ? -4.601 2.887 14.048 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 17 ATOM 37797 H HD3 . ARG A 1 64 ? -5.597 4.228 13.517 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 17 ATOM 37798 H HE . ARG A 1 64 ? -6.550 1.686 14.479 1.00 0.00 ? ? ? ? ? 64 ARG A HE 17 ATOM 37799 H HH11 . ARG A 1 64 ? -7.271 4.159 12.082 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 17 ATOM 37800 H HH12 . ARG A 1 64 ? -8.964 3.798 12.031 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 17 ATOM 37801 H HH21 . ARG A 1 64 ? -8.784 1.208 14.413 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 17 ATOM 37802 H HH22 . ARG A 1 64 ? -9.831 2.108 13.366 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 17 ATOM 37803 N N . VAL A 1 65 ? -1.965 1.901 9.796 1.00 0.00 ? ? ? ? ? 65 VAL A N 17 ATOM 37804 C CA . VAL A 1 65 ? -1.811 0.830 8.827 1.00 0.00 ? ? ? ? ? 65 VAL A CA 17 ATOM 37805 C C . VAL A 1 65 ? -2.322 -0.479 9.432 1.00 0.00 ? ? ? ? ? 65 VAL A C 17 ATOM 37806 O O . VAL A 1 65 ? -1.794 -0.949 10.439 1.00 0.00 ? ? ? ? ? 65 VAL A O 17 ATOM 37807 C CB . VAL A 1 65 ? -0.354 0.746 8.367 1.00 0.00 ? ? ? ? ? 65 VAL A CB 17 ATOM 37808 C CG1 . VAL A 1 65 ? 0.384 2.058 8.644 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 17 ATOM 37809 C CG2 . VAL A 1 65 ? 0.362 -0.435 9.024 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 17 ATOM 37810 H H . VAL A 1 65 ? -1.239 1.959 10.481 1.00 0.00 ? ? ? ? ? 65 VAL A H 17 ATOM 37811 H HA . VAL A 1 65 ? -2.424 1.079 7.961 1.00 0.00 ? ? ? ? ? 65 VAL A HA 17 ATOM 37812 H HB . VAL A 1 65 ? -0.351 0.582 7.289 1.00 0.00 ? ? ? ? ? 65 VAL A HB 17 ATOM 37813 H HG11 . VAL A 1 65 ? 1.331 2.062 8.104 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 17 ATOM 37814 H HG12 . VAL A 1 65 ? -0.227 2.896 8.311 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 17 ATOM 37815 H HG13 . VAL A 1 65 ? 0.575 2.148 9.713 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 17 ATOM 37816 H HG21 . VAL A 1 65 ? 1.411 -0.436 8.727 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 17 ATOM 37817 H HG22 . VAL A 1 65 ? 0.292 -0.345 10.108 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 17 ATOM 37818 H HG23 . VAL A 1 65 ? -0.106 -1.367 8.706 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 17 ATOM 37819 N N . LYS A 1 66 ? -3.343 -1.030 8.793 1.00 0.00 ? ? ? ? ? 66 LYS A N 17 ATOM 37820 C CA . LYS A 1 66 ? -3.932 -2.276 9.257 1.00 0.00 ? ? ? ? ? 66 LYS A CA 17 ATOM 37821 C C . LYS A 1 66 ? -4.664 -2.951 8.096 1.00 0.00 ? ? ? ? ? 66 LYS A C 17 ATOM 37822 O O . LYS A 1 66 ? -5.413 -2.302 7.368 1.00 0.00 ? ? ? ? ? 66 LYS A O 17 ATOM 37823 C CB . LYS A 1 66 ? -4.815 -2.028 10.481 1.00 0.00 ? ? ? ? ? 66 LYS A CB 17 ATOM 37824 C CG . LYS A 1 66 ? -5.550 -3.304 10.894 1.00 0.00 ? ? ? ? ? 66 LYS A CG 17 ATOM 37825 C CD . LYS A 1 66 ? -6.971 -2.991 11.367 1.00 0.00 ? ? ? ? ? 66 LYS A CD 17 ATOM 37826 C CE . LYS A 1 66 ? -8.005 -3.442 10.333 1.00 0.00 ? ? ? ? ? 66 LYS A CE 17 ATOM 37827 N NZ . LYS A 1 66 ? -9.325 -3.640 10.972 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 17 ATOM 37828 H H . LYS A 1 66 ? -3.766 -0.642 7.975 1.00 0.00 ? ? ? ? ? 66 LYS A H 17 ATOM 37829 H HA . LYS A 1 66 ? -3.115 -2.924 9.574 1.00 0.00 ? ? ? ? ? 66 LYS A HA 17 ATOM 37830 H HB2 . LYS A 1 66 ? -4.204 -1.671 11.310 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 17 ATOM 37831 H HB3 . LYS A 1 66 ? -5.539 -1.243 10.259 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 17 ATOM 37832 H HG2 . LYS A 1 66 ? -5.587 -3.996 10.052 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 17 ATOM 37833 H HG3 . LYS A 1 66 ? -5.000 -3.803 11.692 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 17 ATOM 37834 H HD2 . LYS A 1 66 ? -7.161 -3.489 12.318 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 17 ATOM 37835 H HD3 . LYS A 1 66 ? -7.072 -1.920 11.543 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 17 ATOM 37836 H HE2 . LYS A 1 66 ? -8.086 -2.697 9.541 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 17 ATOM 37837 H HE3 . LYS A 1 66 ? -7.678 -4.370 9.865 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 17 ATOM 37838 H HZ1 . LYS A 1 66 ? -9.432 -2.990 11.725 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 17 ATOM 37839 H HZ2 . LYS A 1 66 ? -10.048 -3.491 10.298 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 17 ATOM 37840 H HZ3 . LYS A 1 66 ? -9.387 -4.573 11.327 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 17 ATOM 37841 N N . PRO A 1 67 ? -4.417 -4.281 7.956 1.00 0.00 ? ? ? ? ? 67 PRO A N 17 ATOM 37842 C CA . PRO A 1 67 ? -3.517 -4.974 8.862 1.00 0.00 ? ? ? ? ? 67 PRO A CA 17 ATOM 37843 C C . PRO A 1 67 ? -2.058 -4.635 8.552 1.00 0.00 ? ? ? ? ? 67 PRO A C 17 ATOM 37844 O O . PRO A 1 67 ? -1.700 -4.416 7.395 1.00 0.00 ? ? ? ? ? 67 PRO A O 17 ATOM 37845 C CB . PRO A 1 67 ? -3.835 -6.449 8.681 1.00 0.00 ? ? ? ? ? 67 PRO A CB 17 ATOM 37846 C CG . PRO A 1 67 ? -4.567 -6.558 7.354 1.00 0.00 ? ? ? ? ? 67 PRO A CG 17 ATOM 37847 C CD . PRO A 1 67 ? -4.985 -5.157 6.936 1.00 0.00 ? ? ? ? ? 67 PRO A CD 17 ATOM 37848 H HA . PRO A 1 67 ? -3.673 -4.674 9.804 1.00 0.00 ? ? ? ? ? 67 PRO A HA 17 ATOM 37849 H HB2 . PRO A 1 67 ? -2.924 -7.047 8.675 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 17 ATOM 37850 H HB3 . PRO A 1 67 ? -4.453 -6.819 9.500 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 17 ATOM 37851 H HG2 . PRO A 1 67 ? -3.922 -7.005 6.597 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 17 ATOM 37852 H HG3 . PRO A 1 67 ? -5.440 -7.204 7.451 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 17 ATOM 37853 H HD2 . PRO A 1 67 ? -4.605 -4.910 5.945 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 17 ATOM 37854 H HD3 . PRO A 1 67 ? -6.070 -5.064 6.894 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 17 ATOM 37855 N N . SER A 1 68 ? -1.254 -4.602 9.605 1.00 0.00 ? ? ? ? ? 68 SER A N 17 ATOM 37856 C CA . SER A 1 68 ? 0.158 -4.293 9.459 1.00 0.00 ? ? ? ? ? 68 SER A CA 17 ATOM 37857 C C . SER A 1 68 ? 1.001 -5.524 9.798 1.00 0.00 ? ? ? ? ? 68 SER A C 17 ATOM 37858 O O . SER A 1 68 ? 2.198 -5.408 10.059 1.00 0.00 ? ? ? ? ? 68 SER A O 17 ATOM 37859 C CB . SER A 1 68 ? 0.559 -3.114 10.348 1.00 0.00 ? ? ? ? ? 68 SER A CB 17 ATOM 37860 O OG . SER A 1 68 ? 0.874 -3.528 11.674 1.00 0.00 ? ? ? ? ? 68 SER A OG 17 ATOM 37861 H H . SER A 1 68 ? -1.553 -4.781 10.542 1.00 0.00 ? ? ? ? ? 68 SER A H 17 ATOM 37862 H HA . SER A 1 68 ? 0.287 -4.018 8.412 1.00 0.00 ? ? ? ? ? 68 SER A HA 17 ATOM 37863 H HB2 . SER A 1 68 ? 1.420 -2.607 9.912 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 17 ATOM 37864 H HB3 . SER A 1 68 ? -0.255 -2.390 10.378 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 17 ATOM 37865 H HG . SER A 1 68 ? 1.833 -3.327 11.876 1.00 0.00 ? ? ? ? ? 68 SER A HG 17 ATOM 37866 N N . ASN A 1 69 ? 0.343 -6.674 9.784 1.00 0.00 ? ? ? ? ? 69 ASN A N 17 ATOM 37867 C CA . ASN A 1 69 ? 1.017 -7.925 10.087 1.00 0.00 ? ? ? ? ? 69 ASN A CA 17 ATOM 37868 C C . ASN A 1 69 ? 0.077 -9.093 9.782 1.00 0.00 ? ? ? ? ? 69 ASN A C 17 ATOM 37869 O O . ASN A 1 69 ? -0.888 -9.323 10.508 1.00 0.00 ? ? ? ? ? 69 ASN A O 17 ATOM 37870 C CB . ASN A 1 69 ? 1.399 -8.000 11.567 1.00 0.00 ? ? ? ? ? 69 ASN A CB 17 ATOM 37871 C CG . ASN A 1 69 ? 0.181 -7.761 12.461 1.00 0.00 ? ? ? ? ? 69 ASN A CG 17 ATOM 37872 O OD1 . ASN A 1 69 ? -0.795 -7.141 12.071 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 17 ATOM 37873 N ND2 . ASN A 1 69 ? 0.291 -8.286 13.678 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 17 ATOM 37874 H H . ASN A 1 69 ? -0.630 -6.759 9.572 1.00 0.00 ? ? ? ? ? 69 ASN A H 17 ATOM 37875 H HA . ASN A 1 69 ? 1.907 -7.930 9.459 1.00 0.00 ? ? ? ? ? 69 ASN A HA 17 ATOM 37876 H HB2 . ASN A 1 69 ? 1.829 -8.978 11.786 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 17 ATOM 37877 H HB3 . ASN A 1 69 ? 2.167 -7.258 11.787 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 17 ATOM 37878 H HD21 . ASN A 1 69 ? 1.119 -8.784 13.934 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 17 ATOM 37879 H HD22 . ASN A 1 69 ? -0.454 -8.183 14.336 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 17 ATOM 37880 N N . SER A 1 70 ? 0.392 -9.798 8.705 1.00 0.00 ? ? ? ? ? 70 SER A N 17 ATOM 37881 C CA . SER A 1 70 ? -0.412 -10.936 8.295 1.00 0.00 ? ? ? ? ? 70 SER A CA 17 ATOM 37882 C C . SER A 1 70 ? 0.143 -11.529 6.998 1.00 0.00 ? ? ? ? ? 70 SER A C 17 ATOM 37883 O O . SER A 1 70 ? 1.258 -11.205 6.590 1.00 0.00 ? ? ? ? ? 70 SER A O 17 ATOM 37884 C CB . SER A 1 70 ? -1.878 -10.537 8.111 1.00 0.00 ? ? ? ? ? 70 SER A CB 17 ATOM 37885 O OG . SER A 1 70 ? -2.687 -11.643 7.720 1.00 0.00 ? ? ? ? ? 70 SER A OG 17 ATOM 37886 H H . SER A 1 70 ? 1.179 -9.604 8.120 1.00 0.00 ? ? ? ? ? 70 SER A H 17 ATOM 37887 H HA . SER A 1 70 ? -0.331 -11.656 9.110 1.00 0.00 ? ? ? ? ? 70 SER A HA 17 ATOM 37888 H HB2 . SER A 1 70 ? -2.259 -10.120 9.043 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 17 ATOM 37889 H HB3 . SER A 1 70 ? -1.948 -9.752 7.358 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 17 ATOM 37890 H HG . SER A 1 70 ? -3.604 -11.326 7.476 1.00 0.00 ? ? ? ? ? 70 SER A HG 17 ATOM 37891 N N . SER A 1 71 ? -0.660 -12.387 6.386 1.00 0.00 ? ? ? ? ? 71 SER A N 17 ATOM 37892 C CA . SER A 1 71 ? -0.262 -13.028 5.144 1.00 0.00 ? ? ? ? ? 71 SER A CA 17 ATOM 37893 C C . SER A 1 71 ? -1.450 -13.085 4.181 1.00 0.00 ? ? ? ? ? 71 SER A C 17 ATOM 37894 O O . SER A 1 71 ? -2.600 -12.964 4.601 1.00 0.00 ? ? ? ? ? 71 SER A O 17 ATOM 37895 C CB . SER A 1 71 ? 0.282 -14.434 5.399 1.00 0.00 ? ? ? ? ? 71 SER A CB 17 ATOM 37896 O OG . SER A 1 71 ? 0.765 -14.586 6.731 1.00 0.00 ? ? ? ? ? 71 SER A OG 17 ATOM 37897 H H . SER A 1 71 ? -1.564 -12.645 6.724 1.00 0.00 ? ? ? ? ? 71 SER A H 17 ATOM 37898 H HA . SER A 1 71 ? 0.530 -12.400 4.736 1.00 0.00 ? ? ? ? ? 71 SER A HA 17 ATOM 37899 H HB2 . SER A 1 71 ? -0.504 -15.167 5.213 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 17 ATOM 37900 H HB3 . SER A 1 71 ? 1.087 -14.645 4.696 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 17 ATOM 37901 H HG . SER A 1 71 ? 1.604 -15.130 6.731 1.00 0.00 ? ? ? ? ? 71 SER A HG 17 ATOM 37902 N N . CYS A 1 72 ? -1.131 -13.270 2.909 1.00 0.00 ? ? ? ? ? 72 CYS A N 17 ATOM 37903 C CA . CYS A 1 72 ? -2.158 -13.345 1.883 1.00 0.00 ? ? ? ? ? 72 CYS A CA 17 ATOM 37904 C C . CYS A 1 72 ? -2.013 -14.682 1.155 1.00 0.00 ? ? ? ? ? 72 CYS A C 17 ATOM 37905 O O . CYS A 1 72 ? -0.998 -14.933 0.507 1.00 0.00 ? ? ? ? ? 72 CYS A O 17 ATOM 37906 C CB . CYS A 1 72 ? -2.083 -12.159 0.919 1.00 0.00 ? ? ? ? ? 72 CYS A CB 17 ATOM 37907 S SG . CYS A 1 72 ? -3.340 -12.341 -0.397 1.00 0.00 ? ? ? ? ? 72 CYS A SG 17 ATOM 37908 H H . CYS A 1 72 ? -0.194 -13.367 2.575 1.00 0.00 ? ? ? ? ? 72 CYS A H 17 ATOM 37909 H HA . CYS A 1 72 ? -3.118 -13.285 2.396 1.00 0.00 ? ? ? ? ? 72 CYS A HA 17 ATOM 37910 H HB2 . CYS A 1 72 ? -2.245 -11.227 1.462 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 17 ATOM 37911 H HB3 . CYS A 1 72 ? -1.088 -12.101 0.478 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 17 ATOM 37912 H HG . CYS A 1 72 ? -2.782 -13.400 -0.977 1.00 0.00 ? ? ? ? ? 72 CYS A HG 17 ATOM 37913 N N . ASP A 1 73 ? -3.043 -15.505 1.285 1.00 0.00 ? ? ? ? ? 73 ASP A N 17 ATOM 37914 C CA . ASP A 1 73 ? -3.043 -16.811 0.647 1.00 0.00 ? ? ? ? ? 73 ASP A CA 17 ATOM 37915 C C . ASP A 1 73 ? -2.655 -16.655 -0.824 1.00 0.00 ? ? ? ? ? 73 ASP A C 17 ATOM 37916 O O . ASP A 1 73 ? -2.702 -15.553 -1.369 1.00 0.00 ? ? ? ? ? 73 ASP A O 17 ATOM 37917 C CB . ASP A 1 73 ? -4.431 -17.452 0.705 1.00 0.00 ? ? ? ? ? 73 ASP A CB 17 ATOM 37918 C CG . ASP A 1 73 ? -4.749 -18.190 2.007 1.00 0.00 ? ? ? ? ? 73 ASP A CG 17 ATOM 37919 O OD1 . ASP A 1 73 ? -4.380 -19.381 2.089 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 17 ATOM 37920 O OD2 . ASP A 1 73 ? -5.355 -17.545 2.891 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 17 ATOM 37921 H H . ASP A 1 73 ? -3.865 -15.293 1.814 1.00 0.00 ? ? ? ? ? 73 ASP A H 17 ATOM 37922 H HA . ASP A 1 73 ? -2.321 -17.404 1.209 1.00 0.00 ? ? ? ? ? 73 ASP A HA 17 ATOM 37923 H HB2 . ASP A 1 73 ? -5.180 -16.675 0.552 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 17 ATOM 37924 H HB3 . ASP A 1 73 ? -4.526 -18.153 -0.125 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 17 ATOM 37925 N N . PRO A 1 74 ? -2.270 -17.804 -1.442 1.00 0.00 ? ? ? ? ? 74 PRO A N 17 ATOM 37926 C CA . PRO A 1 74 ? -1.873 -17.805 -2.840 1.00 0.00 ? ? ? ? ? 74 PRO A CA 17 ATOM 37927 C C . PRO A 1 74 ? -3.093 -17.681 -3.755 1.00 0.00 ? ? ? ? ? 74 PRO A C 17 ATOM 37928 O O . PRO A 1 74 ? -4.049 -18.444 -3.629 1.00 0.00 ? ? ? ? ? 74 PRO A O 17 ATOM 37929 C CB . PRO A 1 74 ? -1.116 -19.109 -3.033 1.00 0.00 ? ? ? ? ? 74 PRO A CB 17 ATOM 37930 C CG . PRO A 1 74 ? -1.514 -19.999 -1.866 1.00 0.00 ? ? ? ? ? 74 PRO A CG 17 ATOM 37931 C CD . PRO A 1 74 ? -2.201 -19.127 -0.828 1.00 0.00 ? ? ? ? ? 74 PRO A CD 17 ATOM 37932 H HA . PRO A 1 74 ? -1.300 -17.010 -3.039 1.00 0.00 ? ? ? ? ? 74 PRO A HA 17 ATOM 37933 H HB2 . PRO A 1 74 ? -1.374 -19.573 -3.984 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 17 ATOM 37934 H HB3 . PRO A 1 74 ? -0.040 -18.937 -3.044 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 17 ATOM 37935 H HG2 . PRO A 1 74 ? -2.183 -20.791 -2.202 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 17 ATOM 37936 H HG3 . PRO A 1 74 ? -0.636 -20.482 -1.438 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 17 ATOM 37937 H HD2 . PRO A 1 74 ? -3.196 -19.504 -0.589 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 17 ATOM 37938 H HD3 . PRO A 1 74 ? -1.637 -19.102 0.104 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 17 ATOM 37939 N N . GLY A 1 75 ? -3.019 -16.713 -4.657 1.00 0.00 ? ? ? ? ? 75 GLY A N 17 ATOM 37940 C CA . GLY A 1 75 ? -4.105 -16.479 -5.594 1.00 0.00 ? ? ? ? ? 75 GLY A CA 17 ATOM 37941 C C . GLY A 1 75 ? -5.251 -15.717 -4.925 1.00 0.00 ? ? ? ? ? 75 GLY A C 17 ATOM 37942 O O . GLY A 1 75 ? -6.419 -15.953 -5.230 1.00 0.00 ? ? ? ? ? 75 GLY A O 17 ATOM 37943 H H . GLY A 1 75 ? -2.238 -16.096 -4.754 1.00 0.00 ? ? ? ? ? 75 GLY A H 17 ATOM 37944 H HA2 . GLY A 1 75 ? -3.737 -15.912 -6.449 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 17 ATOM 37945 H HA3 . GLY A 1 75 ? -4.472 -17.431 -5.977 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 17 ATOM 37946 N N . ALA A 1 76 ? -4.877 -14.819 -4.026 1.00 0.00 ? ? ? ? ? 76 ALA A N 17 ATOM 37947 C CA . ALA A 1 76 ? -5.859 -14.021 -3.312 1.00 0.00 ? ? ? ? ? 76 ALA A CA 17 ATOM 37948 C C . ALA A 1 76 ? -5.368 -12.574 -3.223 1.00 0.00 ? ? ? ? ? 76 ALA A C 17 ATOM 37949 O O . ALA A 1 76 ? -4.299 -12.246 -3.735 1.00 0.00 ? ? ? ? ? 76 ALA A O 17 ATOM 37950 C CB . ALA A 1 76 ? -6.112 -14.636 -1.934 1.00 0.00 ? ? ? ? ? 76 ALA A CB 17 ATOM 37951 H H . ALA A 1 76 ? -3.925 -14.633 -3.784 1.00 0.00 ? ? ? ? ? 76 ALA A H 17 ATOM 37952 H HA . ALA A 1 76 ? -6.787 -14.046 -3.883 1.00 0.00 ? ? ? ? ? 76 ALA A HA 17 ATOM 37953 H HB1 . ALA A 1 76 ? -5.241 -14.475 -1.298 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 17 ATOM 37954 H HB2 . ALA A 1 76 ? -6.984 -14.165 -1.480 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 17 ATOM 37955 H HB3 . ALA A 1 76 ? -6.291 -15.705 -2.041 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 17 ATOM 37956 N N . SER A 1 77 ? -6.172 -11.749 -2.570 1.00 0.00 ? ? ? ? ? 77 SER A N 17 ATOM 37957 C CA . SER A 1 77 ? -5.833 -10.345 -2.408 1.00 0.00 ? ? ? ? ? 77 SER A CA 17 ATOM 37958 C C . SER A 1 77 ? -6.271 -9.857 -1.026 1.00 0.00 ? ? ? ? ? 77 SER A C 17 ATOM 37959 O O . SER A 1 77 ? -7.388 -10.133 -0.591 1.00 0.00 ? ? ? ? ? 77 SER A O 17 ATOM 37960 C CB . SER A 1 77 ? -6.480 -9.492 -3.502 1.00 0.00 ? ? ? ? ? 77 SER A CB 17 ATOM 37961 O OG . SER A 1 77 ? -7.769 -9.978 -3.864 1.00 0.00 ? ? ? ? ? 77 SER A OG 17 ATOM 37962 H H . SER A 1 77 ? -7.040 -12.024 -2.157 1.00 0.00 ? ? ? ? ? 77 SER A H 17 ATOM 37963 H HA . SER A 1 77 ? -4.748 -10.298 -2.505 1.00 0.00 ? ? ? ? ? 77 SER A HA 17 ATOM 37964 H HB2 . SER A 1 77 ? -6.564 -8.462 -3.156 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 17 ATOM 37965 H HB3 . SER A 1 77 ? -5.836 -9.482 -4.381 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 17 ATOM 37966 H HG . SER A 1 77 ? -7.745 -10.357 -4.789 1.00 0.00 ? ? ? ? ? 77 SER A HG 17 ATOM 37967 N N . ILE A 1 78 ? -5.368 -9.140 -0.374 1.00 0.00 ? ? ? ? ? 78 ILE A N 17 ATOM 37968 C CA . ILE A 1 78 ? -5.647 -8.610 0.951 1.00 0.00 ? ? ? ? ? 78 ILE A CA 17 ATOM 37969 C C . ILE A 1 78 ? -5.915 -7.107 0.848 1.00 0.00 ? ? ? ? ? 78 ILE A C 17 ATOM 37970 O O . ILE A 1 78 ? -5.744 -6.514 -0.215 1.00 0.00 ? ? ? ? ? 78 ILE A O 17 ATOM 37971 C CB . ILE A 1 78 ? -4.519 -8.970 1.920 1.00 0.00 ? ? ? ? ? 78 ILE A CB 17 ATOM 37972 C CG1 . ILE A 1 78 ? -5.020 -8.975 3.366 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 17 ATOM 37973 C CG2 . ILE A 1 78 ? -3.318 -8.041 1.732 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 17 ATOM 37974 C CD1 . ILE A 1 78 ? -4.580 -10.247 4.094 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 17 ATOM 37975 H H . ILE A 1 78 ? -4.462 -8.919 -0.734 1.00 0.00 ? ? ? ? ? 78 ILE A H 17 ATOM 37976 H HA . ILE A 1 78 ? -6.552 -9.098 1.313 1.00 0.00 ? ? ? ? ? 78 ILE A HA 17 ATOM 37977 H HB . ILE A 1 78 ? -4.183 -9.981 1.692 1.00 0.00 ? ? ? ? ? 78 ILE A HB 17 ATOM 37978 H HG12 . ILE A 1 78 ? -4.636 -8.100 3.890 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 17 ATOM 37979 H HG13 . ILE A 1 78 ? -6.107 -8.902 3.378 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 17 ATOM 37980 H HG21 . ILE A 1 78 ? -2.398 -8.622 1.786 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 17 ATOM 37981 H HG22 . ILE A 1 78 ? -3.384 -7.554 0.759 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 17 ATOM 37982 H HG23 . ILE A 1 78 ? -3.317 -7.285 2.518 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 17 ATOM 37983 H HD11 . ILE A 1 78 ? -5.454 -10.858 4.318 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 17 ATOM 37984 H HD12 . ILE A 1 78 ? -3.896 -10.810 3.459 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 17 ATOM 37985 H HD13 . ILE A 1 78 ? -4.076 -9.978 5.022 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 17 ATOM 37986 N N . ASP A 1 79 ? -6.329 -6.535 1.969 1.00 0.00 ? ? ? ? ? 79 ASP A N 17 ATOM 37987 C CA . ASP A 1 79 ? -6.622 -5.113 2.019 1.00 0.00 ? ? ? ? ? 79 ASP A CA 17 ATOM 37988 C C . ASP A 1 79 ? -5.911 -4.492 3.223 1.00 0.00 ? ? ? ? ? 79 ASP A C 17 ATOM 37989 O O . ASP A 1 79 ? -6.101 -4.932 4.356 1.00 0.00 ? ? ? ? ? 79 ASP A O 17 ATOM 37990 C CB . ASP A 1 79 ? -8.123 -4.865 2.177 1.00 0.00 ? ? ? ? ? 79 ASP A CB 17 ATOM 37991 C CG . ASP A 1 79 ? -8.847 -4.437 0.899 1.00 0.00 ? ? ? ? ? 79 ASP A CG 17 ATOM 37992 O OD1 . ASP A 1 79 ? -8.138 -4.018 -0.041 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 17 ATOM 37993 O OD2 . ASP A 1 79 ? -10.093 -4.539 0.890 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 17 ATOM 37994 H H . ASP A 1 79 ? -6.465 -7.025 2.830 1.00 0.00 ? ? ? ? ? 79 ASP A H 17 ATOM 37995 H HA . ASP A 1 79 ? -6.263 -4.713 1.071 1.00 0.00 ? ? ? ? ? 79 ASP A HA 17 ATOM 37996 H HB2 . ASP A 1 79 ? -8.589 -5.775 2.553 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 17 ATOM 37997 H HB3 . ASP A 1 79 ? -8.271 -4.095 2.935 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 17 ATOM 37998 N N . ILE A 1 80 ? -5.106 -3.479 2.937 1.00 0.00 ? ? ? ? ? 80 ILE A N 17 ATOM 37999 C CA . ILE A 1 80 ? -4.365 -2.793 3.982 1.00 0.00 ? ? ? ? ? 80 ILE A CA 17 ATOM 38000 C C . ILE A 1 80 ? -4.764 -1.316 3.999 1.00 0.00 ? ? ? ? ? 80 ILE A C 17 ATOM 38001 O O . ILE A 1 80 ? -4.329 -0.543 3.146 1.00 0.00 ? ? ? ? ? 80 ILE A O 17 ATOM 38002 C CB . ILE A 1 80 ? -2.862 -3.023 3.813 1.00 0.00 ? ? ? ? ? 80 ILE A CB 17 ATOM 38003 C CG1 . ILE A 1 80 ? -2.580 -4.426 3.272 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 17 ATOM 38004 C CG2 . ILE A 1 80 ? -2.115 -2.751 5.120 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 17 ATOM 38005 C CD1 . ILE A 1 80 ? -2.987 -5.497 4.286 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 17 ATOM 38006 H H . ILE A 1 80 ? -4.957 -3.127 2.013 1.00 0.00 ? ? ? ? ? 80 ILE A H 17 ATOM 38007 H HA . ILE A 1 80 ? -4.654 -3.240 4.934 1.00 0.00 ? ? ? ? ? 80 ILE A HA 17 ATOM 38008 H HB . ILE A 1 80 ? -2.489 -2.313 3.075 1.00 0.00 ? ? ? ? ? 80 ILE A HB 17 ATOM 38009 H HG12 . ILE A 1 80 ? -3.124 -4.577 2.340 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 17 ATOM 38010 H HG13 . ILE A 1 80 ? -1.519 -4.524 3.041 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 17 ATOM 38011 H HG21 . ILE A 1 80 ? -2.834 -2.607 5.926 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 17 ATOM 38012 H HG22 . ILE A 1 80 ? -1.472 -3.599 5.354 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 17 ATOM 38013 H HG23 . ILE A 1 80 ? -1.507 -1.853 5.010 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 17 ATOM 38014 H HD11 . ILE A 1 80 ? -2.754 -5.150 5.293 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 17 ATOM 38015 H HD12 . ILE A 1 80 ? -4.057 -5.686 4.205 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 17 ATOM 38016 H HD13 . ILE A 1 80 ? -2.439 -6.417 4.083 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 17 ATOM 38017 N N . ILE A 1 81 ? -5.586 -0.969 4.978 1.00 0.00 ? ? ? ? ? 81 ILE A N 17 ATOM 38018 C CA . ILE A 1 81 ? -6.048 0.402 5.116 1.00 0.00 ? ? ? ? ? 81 ILE A CA 17 ATOM 38019 C C . ILE A 1 81 ? -4.933 1.252 5.729 1.00 0.00 ? ? ? ? ? 81 ILE A C 17 ATOM 38020 O O . ILE A 1 81 ? -4.141 0.759 6.531 1.00 0.00 ? ? ? ? ? 81 ILE A O 17 ATOM 38021 C CB . ILE A 1 81 ? -7.359 0.449 5.903 1.00 0.00 ? ? ? ? ? 81 ILE A CB 17 ATOM 38022 C CG1 . ILE A 1 81 ? -8.539 0.021 5.027 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 17 ATOM 38023 C CG2 . ILE A 1 81 ? -7.577 1.830 6.524 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 17 ATOM 38024 C CD1 . ILE A 1 81 ? -8.644 -1.504 4.955 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 17 ATOM 38025 H H . ILE A 1 81 ? -5.935 -1.604 5.667 1.00 0.00 ? ? ? ? ? 81 ILE A H 17 ATOM 38026 H HA . ILE A 1 81 ? -6.258 0.778 4.115 1.00 0.00 ? ? ? ? ? 81 ILE A HA 17 ATOM 38027 H HB . ILE A 1 81 ? -7.291 -0.266 6.723 1.00 0.00 ? ? ? ? ? 81 ILE A HB 17 ATOM 38028 H HG12 . ILE A 1 81 ? -9.464 0.434 5.430 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 17 ATOM 38029 H HG13 . ILE A 1 81 ? -8.418 0.429 4.024 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 17 ATOM 38030 H HG21 . ILE A 1 81 ? -7.268 2.599 5.816 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 17 ATOM 38031 H HG22 . ILE A 1 81 ? -8.633 1.959 6.761 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 17 ATOM 38032 H HG23 . ILE A 1 81 ? -6.986 1.915 7.436 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 17 ATOM 38033 H HD11 . ILE A 1 81 ? -7.857 -1.951 5.563 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 17 ATOM 38034 H HD12 . ILE A 1 81 ? -9.617 -1.819 5.330 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 17 ATOM 38035 H HD13 . ILE A 1 81 ? -8.531 -1.827 3.920 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 17 ATOM 38036 N N . VAL A 1 82 ? -4.906 2.514 5.328 1.00 0.00 ? ? ? ? ? 82 VAL A N 17 ATOM 38037 C CA . VAL A 1 82 ? -3.901 3.437 5.828 1.00 0.00 ? ? ? ? ? 82 VAL A CA 17 ATOM 38038 C C . VAL A 1 82 ? -4.545 4.805 6.066 1.00 0.00 ? ? ? ? ? 82 VAL A C 17 ATOM 38039 O O . VAL A 1 82 ? -4.696 5.594 5.135 1.00 0.00 ? ? ? ? ? 82 VAL A O 17 ATOM 38040 C CB . VAL A 1 82 ? -2.716 3.494 4.862 1.00 0.00 ? ? ? ? ? 82 VAL A CB 17 ATOM 38041 C CG1 . VAL A 1 82 ? -1.687 4.530 5.317 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 17 ATOM 38042 C CG2 . VAL A 1 82 ? -2.073 2.115 4.702 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 17 ATOM 38043 H H . VAL A 1 82 ? -5.554 2.907 4.675 1.00 0.00 ? ? ? ? ? 82 VAL A H 17 ATOM 38044 H HA . VAL A 1 82 ? -3.542 3.048 6.780 1.00 0.00 ? ? ? ? ? 82 VAL A HA 17 ATOM 38045 H HB . VAL A 1 82 ? -3.093 3.803 3.887 1.00 0.00 ? ? ? ? ? 82 VAL A HB 17 ATOM 38046 H HG11 . VAL A 1 82 ? -1.001 4.745 4.497 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 17 ATOM 38047 H HG12 . VAL A 1 82 ? -2.199 5.446 5.612 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 17 ATOM 38048 H HG13 . VAL A 1 82 ? -1.127 4.138 6.166 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 17 ATOM 38049 H HG21 . VAL A 1 82 ? -2.684 1.504 4.038 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 17 ATOM 38050 H HG22 . VAL A 1 82 ? -1.075 2.227 4.277 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 17 ATOM 38051 H HG23 . VAL A 1 82 ? -2.000 1.633 5.676 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 17 ATOM 38052 N N . SER A 1 83 ? -4.906 5.043 7.318 1.00 0.00 ? ? ? ? ? 83 SER A N 17 ATOM 38053 C CA . SER A 1 83 ? -5.529 6.302 7.690 1.00 0.00 ? ? ? ? ? 83 SER A CA 17 ATOM 38054 C C . SER A 1 83 ? -4.549 7.152 8.501 1.00 0.00 ? ? ? ? ? 83 SER A C 17 ATOM 38055 O O . SER A 1 83 ? -4.028 6.703 9.521 1.00 0.00 ? ? ? ? ? 83 SER A O 17 ATOM 38056 C CB . SER A 1 83 ? -6.813 6.066 8.489 1.00 0.00 ? ? ? ? ? 83 SER A CB 17 ATOM 38057 O OG . SER A 1 83 ? -6.928 6.961 9.592 1.00 0.00 ? ? ? ? ? 83 SER A OG 17 ATOM 38058 H H . SER A 1 83 ? -4.779 4.396 8.070 1.00 0.00 ? ? ? ? ? 83 SER A H 17 ATOM 38059 H HA . SER A 1 83 ? -5.773 6.793 6.748 1.00 0.00 ? ? ? ? ? 83 SER A HA 17 ATOM 38060 H HB2 . SER A 1 83 ? -7.675 6.185 7.833 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 17 ATOM 38061 H HB3 . SER A 1 83 ? -6.829 5.038 8.853 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 17 ATOM 38062 H HG . SER A 1 83 ? -7.264 6.472 10.396 1.00 0.00 ? ? ? ? ? 83 SER A HG 17 ATOM 38063 N N . PRO A 1 84 ? -4.320 8.397 8.003 1.00 0.00 ? ? ? ? ? 84 PRO A N 17 ATOM 38064 C CA . PRO A 1 84 ? -3.411 9.314 8.670 1.00 0.00 ? ? ? ? ? 84 PRO A CA 17 ATOM 38065 C C . PRO A 1 84 ? -4.050 9.898 9.932 1.00 0.00 ? ? ? ? ? 84 PRO A C 17 ATOM 38066 O O . PRO A 1 84 ? -5.270 9.872 10.084 1.00 0.00 ? ? ? ? ? 84 PRO A O 17 ATOM 38067 C CB . PRO A 1 84 ? -3.084 10.370 7.627 1.00 0.00 ? ? ? ? ? 84 PRO A CB 17 ATOM 38068 C CG . PRO A 1 84 ? -4.175 10.269 6.574 1.00 0.00 ? ? ? ? ? 84 PRO A CG 17 ATOM 38069 C CD . PRO A 1 84 ? -4.919 8.963 6.798 1.00 0.00 ? ? ? ? ? 84 PRO A CD 17 ATOM 38070 H HA . PRO A 1 84 ? -2.592 8.829 8.977 1.00 0.00 ? ? ? ? ? 84 PRO A HA 17 ATOM 38071 H HB2 . PRO A 1 84 ? -3.062 11.365 8.072 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 17 ATOM 38072 H HB3 . PRO A 1 84 ? -2.101 10.196 7.190 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 17 ATOM 38073 H HG2 . PRO A 1 84 ? -4.858 11.115 6.649 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 17 ATOM 38074 H HG3 . PRO A 1 84 ? -3.743 10.295 5.573 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 17 ATOM 38075 H HD2 . PRO A 1 84 ? -5.987 9.133 6.929 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 17 ATOM 38076 H HD3 . PRO A 1 84 ? -4.805 8.291 5.947 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 17 ATOM 38077 N N . HIS A 1 85 ? -3.195 10.410 10.806 1.00 0.00 ? ? ? ? ? 85 HIS A N 17 ATOM 38078 C CA . HIS A 1 85 ? -3.660 10.999 12.050 1.00 0.00 ? ? ? ? ? 85 HIS A CA 17 ATOM 38079 C C . HIS A 1 85 ? -4.750 12.031 11.754 1.00 0.00 ? ? ? ? ? 85 HIS A C 17 ATOM 38080 O O . HIS A 1 85 ? -5.136 12.217 10.601 1.00 0.00 ? ? ? ? ? 85 HIS A O 17 ATOM 38081 C CB . HIS A 1 85 ? -2.491 11.583 12.845 1.00 0.00 ? ? ? ? ? 85 HIS A CB 17 ATOM 38082 C CG . HIS A 1 85 ? -2.554 11.300 14.327 1.00 0.00 ? ? ? ? ? 85 HIS A CG 17 ATOM 38083 N ND1 . HIS A 1 85 ? -3.129 12.174 15.233 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 17 ATOM 38084 C CD2 . HIS A 1 85 ? -2.109 10.233 15.051 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 17 ATOM 38085 C CE1 . HIS A 1 85 ? -3.029 11.647 16.445 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 17 ATOM 38086 N NE2 . HIS A 1 85 ? -2.396 10.444 16.330 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 17 ATOM 38087 H H . HIS A 1 85 ? -2.204 10.426 10.675 1.00 0.00 ? ? ? ? ? 85 HIS A H 17 ATOM 38088 H HA . HIS A 1 85 ? -4.090 10.188 12.638 1.00 0.00 ? ? ? ? ? 85 HIS A HA 17 ATOM 38089 H HB2 . HIS A 1 85 ? -1.558 11.181 12.449 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 17 ATOM 38090 H HB3 . HIS A 1 85 ? -2.463 12.661 12.692 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 17 ATOM 38091 H HD1 . HIS A 1 85 ? -3.549 13.054 15.011 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 17 ATOM 38092 H HD2 . HIS A 1 85 ? -1.604 9.355 14.647 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 17 ATOM 38093 H HE1 . HIS A 1 85 ? -3.389 12.096 17.370 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 17 ATOM 38094 N N . GLY A 1 86 ? -5.214 12.676 12.814 1.00 0.00 ? ? ? ? ? 86 GLY A N 17 ATOM 38095 C CA . GLY A 1 86 ? -6.251 13.684 12.682 1.00 0.00 ? ? ? ? ? 86 GLY A CA 17 ATOM 38096 C C . GLY A 1 86 ? -5.649 15.091 12.660 1.00 0.00 ? ? ? ? ? 86 GLY A C 17 ATOM 38097 O O . GLY A 1 86 ? -5.819 15.828 11.690 1.00 0.00 ? ? ? ? ? 86 GLY A O 17 ATOM 38098 H H . GLY A 1 86 ? -4.894 12.518 13.748 1.00 0.00 ? ? ? ? ? 86 GLY A H 17 ATOM 38099 H HA2 . GLY A 1 86 ? -6.816 13.512 11.766 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 17 ATOM 38100 H HA3 . GLY A 1 86 ? -6.954 13.599 13.511 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 17 ATOM 38101 N N . GLY A 1 87 ? -4.957 15.420 13.741 1.00 0.00 ? ? ? ? ? 87 GLY A N 17 ATOM 38102 C CA . GLY A 1 87 ? -4.328 16.725 13.858 1.00 0.00 ? ? ? ? ? 87 GLY A CA 17 ATOM 38103 C C . GLY A 1 87 ? -3.392 16.991 12.677 1.00 0.00 ? ? ? ? ? 87 GLY A C 17 ATOM 38104 O O . GLY A 1 87 ? -3.649 17.878 11.865 1.00 0.00 ? ? ? ? ? 87 GLY A O 17 ATOM 38105 H H . GLY A 1 87 ? -4.823 14.815 14.526 1.00 0.00 ? ? ? ? ? 87 GLY A H 17 ATOM 38106 H HA2 . GLY A 1 87 ? -5.094 17.499 13.901 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 17 ATOM 38107 H HA3 . GLY A 1 87 ? -3.767 16.780 14.791 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 17 ATOM 38108 N N . LEU A 1 88 ? -2.327 16.205 12.620 1.00 0.00 ? ? ? ? ? 88 LEU A N 17 ATOM 38109 C CA . LEU A 1 88 ? -1.351 16.345 11.552 1.00 0.00 ? ? ? ? ? 88 LEU A CA 17 ATOM 38110 C C . LEU A 1 88 ? -1.985 15.914 10.229 1.00 0.00 ? ? ? ? ? 88 LEU A C 17 ATOM 38111 O O . LEU A 1 88 ? -3.161 15.553 10.187 1.00 0.00 ? ? ? ? ? 88 LEU A O 17 ATOM 38112 C CB . LEU A 1 88 ? -0.068 15.585 11.896 1.00 0.00 ? ? ? ? ? 88 LEU A CB 17 ATOM 38113 C CG . LEU A 1 88 ? -0.226 14.085 12.155 1.00 0.00 ? ? ? ? ? 88 LEU A CG 17 ATOM 38114 C CD1 . LEU A 1 88 ? -0.779 13.371 10.920 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 17 ATOM 38115 C CD2 . LEU A 1 88 ? 1.091 13.469 12.631 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 17 ATOM 38116 H H . LEU A 1 88 ? -2.125 15.486 13.285 1.00 0.00 ? ? ? ? ? 88 LEU A H 17 ATOM 38117 H HA . LEU A 1 88 ? -1.091 17.401 11.483 1.00 0.00 ? ? ? ? ? 88 LEU A HA 17 ATOM 38118 H HB2 . LEU A 1 88 ? 0.641 15.720 11.079 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 17 ATOM 38119 H HB3 . LEU A 1 88 ? 0.375 16.041 12.781 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 17 ATOM 38120 H HG . LEU A 1 88 ? -0.952 13.951 12.956 1.00 0.00 ? ? ? ? ? 88 LEU A HG 17 ATOM 38121 H HD11 . LEU A 1 88 ? -0.355 13.819 10.021 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 17 ATOM 38122 H HD12 . LEU A 1 88 ? -0.511 12.315 10.960 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 17 ATOM 38123 H HD13 . LEU A 1 88 ? -1.864 13.470 10.898 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 17 ATOM 38124 H HD21 . LEU A 1 88 ? 1.806 13.458 11.808 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 17 ATOM 38125 H HD22 . LEU A 1 88 ? 1.493 14.062 13.453 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 17 ATOM 38126 H HD23 . LEU A 1 88 ? 0.913 12.449 12.971 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 17 ATOM 38127 N N . THR A 1 89 ? -1.179 15.964 9.179 1.00 0.00 ? ? ? ? ? 89 THR A N 17 ATOM 38128 C CA . THR A 1 89 ? -1.646 15.583 7.857 1.00 0.00 ? ? ? ? ? 89 THR A CA 17 ATOM 38129 C C . THR A 1 89 ? -0.564 14.797 7.114 1.00 0.00 ? ? ? ? ? 89 THR A C 17 ATOM 38130 O O . THR A 1 89 ? 0.573 14.711 7.576 1.00 0.00 ? ? ? ? ? 89 THR A O 17 ATOM 38131 C CB . THR A 1 89 ? -2.084 16.854 7.126 1.00 0.00 ? ? ? ? ? 89 THR A CB 17 ATOM 38132 O OG1 . THR A 1 89 ? -1.934 16.530 5.746 1.00 0.00 ? ? ? ? ? 89 THR A OG1 17 ATOM 38133 C CG2 . THR A 1 89 ? -1.115 18.018 7.343 1.00 0.00 ? ? ? ? ? 89 THR A CG2 17 ATOM 38134 H H . THR A 1 89 ? -0.224 16.258 9.221 1.00 0.00 ? ? ? ? ? 89 THR A H 17 ATOM 38135 H HA . THR A 1 89 ? -2.501 14.918 7.973 1.00 0.00 ? ? ? ? ? 89 THR A HA 17 ATOM 38136 H HB . THR A 1 89 ? -3.099 17.134 7.407 1.00 0.00 ? ? ? ? ? 89 THR A HB 17 ATOM 38137 H HG1 . THR A 1 89 ? -0.964 16.519 5.501 1.00 0.00 ? ? ? ? ? 89 THR A HG1 17 ATOM 38138 H HG21 . THR A 1 89 ? -0.943 18.153 8.411 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 17 ATOM 38139 H HG22 . THR A 1 89 ? -0.169 17.801 6.847 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 17 ATOM 38140 H HG23 . THR A 1 89 ? -1.543 18.930 6.926 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 17 ATOM 38141 N N . VAL A 1 90 ? -0.955 14.244 5.975 1.00 0.00 ? ? ? ? ? 90 VAL A N 17 ATOM 38142 C CA . VAL A 1 90 ? -0.032 13.469 5.164 1.00 0.00 ? ? ? ? ? 90 VAL A CA 17 ATOM 38143 C C . VAL A 1 90 ? 0.649 14.391 4.152 1.00 0.00 ? ? ? ? ? 90 VAL A C 17 ATOM 38144 O O . VAL A 1 90 ? -0.021 15.106 3.408 1.00 0.00 ? ? ? ? ? 90 VAL A O 17 ATOM 38145 C CB . VAL A 1 90 ? -0.769 12.300 4.507 1.00 0.00 ? ? ? ? ? 90 VAL A CB 17 ATOM 38146 C CG1 . VAL A 1 90 ? -1.947 12.797 3.667 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 17 ATOM 38147 C CG2 . VAL A 1 90 ? 0.187 11.454 3.664 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 17 ATOM 38148 H H . VAL A 1 90 ? -1.882 14.320 5.606 1.00 0.00 ? ? ? ? ? 90 VAL A H 17 ATOM 38149 H HA . VAL A 1 90 ? 0.726 13.058 5.831 1.00 0.00 ? ? ? ? ? 90 VAL A HA 17 ATOM 38150 H HB . VAL A 1 90 ? -1.166 11.666 5.299 1.00 0.00 ? ? ? ? ? 90 VAL A HB 17 ATOM 38151 H HG11 . VAL A 1 90 ? -2.878 12.616 4.204 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 17 ATOM 38152 H HG12 . VAL A 1 90 ? -1.837 13.866 3.482 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 17 ATOM 38153 H HG13 . VAL A 1 90 ? -1.967 12.264 2.716 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 17 ATOM 38154 H HG21 . VAL A 1 90 ? -0.072 11.555 2.610 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 17 ATOM 38155 H HG22 . VAL A 1 90 ? 1.210 11.796 3.821 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 17 ATOM 38156 H HG23 . VAL A 1 90 ? 0.104 10.408 3.960 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 17 ATOM 38157 N N . SER A 1 91 ? 1.973 14.345 4.155 1.00 0.00 ? ? ? ? ? 91 SER A N 17 ATOM 38158 C CA . SER A 1 91 ? 2.753 15.168 3.246 1.00 0.00 ? ? ? ? ? 91 SER A CA 17 ATOM 38159 C C . SER A 1 91 ? 3.778 14.305 2.508 1.00 0.00 ? ? ? ? ? 91 SER A C 17 ATOM 38160 O O . SER A 1 91 ? 3.776 13.082 2.640 1.00 0.00 ? ? ? ? ? 91 SER A O 17 ATOM 38161 C CB . SER A 1 91 ? 3.455 16.302 3.995 1.00 0.00 ? ? ? ? ? 91 SER A CB 17 ATOM 38162 O OG . SER A 1 91 ? 2.576 16.974 4.893 1.00 0.00 ? ? ? ? ? 91 SER A OG 17 ATOM 38163 H H . SER A 1 91 ? 2.511 13.761 4.763 1.00 0.00 ? ? ? ? ? 91 SER A H 17 ATOM 38164 H HA . SER A 1 91 ? 2.031 15.588 2.545 1.00 0.00 ? ? ? ? ? 91 SER A HA 17 ATOM 38165 H HB2 . SER A 1 91 ? 4.303 15.900 4.550 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 17 ATOM 38166 H HB3 . SER A 1 91 ? 3.856 17.018 3.276 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 17 ATOM 38167 H HG . SER A 1 91 ? 2.061 17.678 4.404 1.00 0.00 ? ? ? ? ? 91 SER A HG 17 ATOM 38168 N N . ALA A 1 92 ? 4.631 14.975 1.747 1.00 0.00 ? ? ? ? ? 92 ALA A N 17 ATOM 38169 C CA . ALA A 1 92 ? 5.659 14.285 0.988 1.00 0.00 ? ? ? ? ? 92 ALA A CA 17 ATOM 38170 C C . ALA A 1 92 ? 6.946 14.229 1.814 1.00 0.00 ? ? ? ? ? 92 ALA A C 17 ATOM 38171 O O . ALA A 1 92 ? 8.039 14.407 1.279 1.00 0.00 ? ? ? ? ? 92 ALA A O 17 ATOM 38172 C CB . ALA A 1 92 ? 5.860 14.987 -0.357 1.00 0.00 ? ? ? ? ? 92 ALA A CB 17 ATOM 38173 H H . ALA A 1 92 ? 4.626 15.970 1.645 1.00 0.00 ? ? ? ? ? 92 ALA A H 17 ATOM 38174 H HA . ALA A 1 92 ? 5.311 13.269 0.804 1.00 0.00 ? ? ? ? ? 92 ALA A HA 17 ATOM 38175 H HB1 . ALA A 1 92 ? 6.817 15.509 -0.355 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 17 ATOM 38176 H HB2 . ALA A 1 92 ? 5.851 14.248 -1.158 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 17 ATOM 38177 H HB3 . ALA A 1 92 ? 5.055 15.705 -0.516 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 17 ATOM 38178 N N . GLN A 1 93 ? 6.773 13.980 3.104 1.00 0.00 ? ? ? ? ? 93 GLN A N 17 ATOM 38179 C CA . GLN A 1 93 ? 7.906 13.898 4.009 1.00 0.00 ? ? ? ? ? 93 GLN A CA 17 ATOM 38180 C C . GLN A 1 93 ? 8.023 12.487 4.586 1.00 0.00 ? ? ? ? ? 93 GLN A C 17 ATOM 38181 O O . GLN A 1 93 ? 9.127 12.000 4.826 1.00 0.00 ? ? ? ? ? 93 GLN A O 17 ATOM 38182 C CB . GLN A 1 93 ? 7.793 14.940 5.124 1.00 0.00 ? ? ? ? ? 93 GLN A CB 17 ATOM 38183 C CG . GLN A 1 93 ? 8.123 16.340 4.603 1.00 0.00 ? ? ? ? ? 93 GLN A CG 17 ATOM 38184 C CD . GLN A 1 93 ? 9.268 16.967 5.401 1.00 0.00 ? ? ? ? ? 93 GLN A CD 17 ATOM 38185 O OE1 . GLN A 1 93 ? 10.374 16.455 5.455 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 17 ATOM 38186 N NE2 . GLN A 1 93 ? 8.941 18.100 6.016 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 17 ATOM 38187 H H . GLN A 1 93 ? 5.880 13.837 3.530 1.00 0.00 ? ? ? ? ? 93 GLN A H 17 ATOM 38188 H HA . GLN A 1 93 ? 8.781 14.122 3.398 1.00 0.00 ? ? ? ? ? 93 GLN A HA 17 ATOM 38189 H HB2 . GLN A 1 93 ? 6.784 14.929 5.536 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 17 ATOM 38190 H HB3 . GLN A 1 93 ? 8.472 14.682 5.938 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 17 ATOM 38191 H HG2 . GLN A 1 93 ? 8.397 16.284 3.549 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 17 ATOM 38192 H HG3 . GLN A 1 93 ? 7.239 16.974 4.669 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 17 ATOM 38193 H HE21 . GLN A 1 93 ? 8.015 18.467 5.930 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 17 ATOM 38194 H HE22 . GLN A 1 93 ? 9.623 18.586 6.563 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 17 ATOM 38195 N N . ASP A 1 94 ? 6.870 11.869 4.793 1.00 0.00 ? ? ? ? ? 94 ASP A N 17 ATOM 38196 C CA . ASP A 1 94 ? 6.829 10.522 5.338 1.00 0.00 ? ? ? ? ? 94 ASP A CA 17 ATOM 38197 C C . ASP A 1 94 ? 6.802 9.512 4.189 1.00 0.00 ? ? ? ? ? 94 ASP A C 17 ATOM 38198 O O . ASP A 1 94 ? 6.542 9.877 3.043 1.00 0.00 ? ? ? ? ? 94 ASP A O 17 ATOM 38199 C CB . ASP A 1 94 ? 5.573 10.308 6.185 1.00 0.00 ? ? ? ? ? 94 ASP A CB 17 ATOM 38200 C CG . ASP A 1 94 ? 5.416 11.272 7.363 1.00 0.00 ? ? ? ? ? 94 ASP A CG 17 ATOM 38201 O OD1 . ASP A 1 94 ? 6.207 11.132 8.320 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 17 ATOM 38202 O OD2 . ASP A 1 94 ? 4.507 12.127 7.279 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 17 ATOM 38203 H H . ASP A 1 94 ? 5.976 12.272 4.595 1.00 0.00 ? ? ? ? ? 94 ASP A H 17 ATOM 38204 H HA . ASP A 1 94 ? 7.727 10.434 5.950 1.00 0.00 ? ? ? ? ? 94 ASP A HA 17 ATOM 38205 H HB2 . ASP A 1 94 ? 4.699 10.400 5.540 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 17 ATOM 38206 H HB3 . ASP A 1 94 ? 5.581 9.288 6.568 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 17 ATOM 38207 N N . ARG A 1 95 ? 7.075 8.263 4.535 1.00 0.00 ? ? ? ? ? 95 ARG A N 17 ATOM 38208 C CA . ARG A 1 95 ? 7.085 7.198 3.547 1.00 0.00 ? ? ? ? ? 95 ARG A CA 17 ATOM 38209 C C . ARG A 1 95 ? 6.542 5.903 4.156 1.00 0.00 ? ? ? ? ? 95 ARG A C 17 ATOM 38210 O O . ARG A 1 95 ? 6.623 5.701 5.366 1.00 0.00 ? ? ? ? ? 95 ARG A O 17 ATOM 38211 C CB . ARG A 1 95 ? 8.500 6.950 3.019 1.00 0.00 ? ? ? ? ? 95 ARG A CB 17 ATOM 38212 C CG . ARG A 1 95 ? 8.834 7.911 1.876 1.00 0.00 ? ? ? ? ? 95 ARG A CG 17 ATOM 38213 C CD . ARG A 1 95 ? 8.730 7.208 0.521 1.00 0.00 ? ? ? ? ? 95 ARG A CD 17 ATOM 38214 N NE . ARG A 1 95 ? 10.083 6.928 -0.009 1.00 0.00 ? ? ? ? ? 95 ARG A NE 17 ATOM 38215 C CZ . ARG A 1 95 ? 10.343 6.645 -1.293 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 17 ATOM 38216 N NH1 . ARG A 1 95 ? 9.345 6.604 -2.185 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 17 ATOM 38217 N NH2 . ARG A 1 95 ? 11.602 6.404 -1.684 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 17 ATOM 38218 H H . ARG A 1 95 ? 7.286 7.975 5.469 1.00 0.00 ? ? ? ? ? 95 ARG A H 17 ATOM 38219 H HA . ARG A 1 95 ? 6.439 7.555 2.745 1.00 0.00 ? ? ? ? ? 95 ARG A HA 17 ATOM 38220 H HB2 . ARG A 1 95 ? 9.220 7.075 3.827 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 17 ATOM 38221 H HB3 . ARG A 1 95 ? 8.587 5.921 2.671 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 17 ATOM 38222 H HG2 . ARG A 1 95 ? 8.154 8.762 1.902 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 17 ATOM 38223 H HG3 . ARG A 1 95 ? 9.842 8.303 2.010 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 17 ATOM 38224 H HD2 . ARG A 1 95 ? 8.172 6.278 0.626 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 17 ATOM 38225 H HD3 . ARG A 1 95 ? 8.178 7.834 -0.181 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 17 ATOM 38226 H HE . ARG A 1 95 ? 10.851 6.951 0.631 1.00 0.00 ? ? ? ? ? 95 ARG A HE 17 ATOM 38227 H HH11 . ARG A 1 95 ? 8.406 6.784 -1.894 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 17 ATOM 38228 H HH12 . ARG A 1 95 ? 9.539 6.393 -3.144 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 17 ATOM 38229 H HH21 . ARG A 1 95 ? 12.347 6.435 -1.018 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 17 ATOM 38230 H HH22 . ARG A 1 95 ? 11.797 6.193 -2.642 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 17 ATOM 38231 N N . PHE A 1 96 ? 5.999 5.061 3.289 1.00 0.00 ? ? ? ? ? 96 PHE A N 17 ATOM 38232 C CA . PHE A 1 96 ? 5.443 3.792 3.726 1.00 0.00 ? ? ? ? ? 96 PHE A CA 17 ATOM 38233 C C . PHE A 1 96 ? 6.297 2.621 3.236 1.00 0.00 ? ? ? ? ? 96 PHE A C 17 ATOM 38234 O O . PHE A 1 96 ? 6.987 2.732 2.224 1.00 0.00 ? ? ? ? ? 96 PHE A O 17 ATOM 38235 C CB . PHE A 1 96 ? 4.046 3.681 3.112 1.00 0.00 ? ? ? ? ? 96 PHE A CB 17 ATOM 38236 C CG . PHE A 1 96 ? 2.955 4.393 3.914 1.00 0.00 ? ? ? ? ? 96 PHE A CG 17 ATOM 38237 C CD1 . PHE A 1 96 ? 2.586 5.660 3.586 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 17 ATOM 38238 C CD2 . PHE A 1 96 ? 2.354 3.758 4.956 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 17 ATOM 38239 C CE1 . PHE A 1 96 ? 1.574 6.321 4.331 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 17 ATOM 38240 C CE2 . PHE A 1 96 ? 1.341 4.419 5.701 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 17 ATOM 38241 C CZ . PHE A 1 96 ? 0.973 5.686 5.373 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 17 ATOM 38242 H H . PHE A 1 96 ? 5.937 5.234 2.306 1.00 0.00 ? ? ? ? ? 96 PHE A H 17 ATOM 38243 H HA . PHE A 1 96 ? 5.433 3.802 4.816 1.00 0.00 ? ? ? ? ? 96 PHE A HA 17 ATOM 38244 H HB2 . PHE A 1 96 ? 4.069 4.095 2.104 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 17 ATOM 38245 H HB3 . PHE A 1 96 ? 3.784 2.627 3.018 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 17 ATOM 38246 H HD1 . PHE A 1 96 ? 3.068 6.169 2.751 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 17 ATOM 38247 H HD2 . PHE A 1 96 ? 2.649 2.743 5.220 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 17 ATOM 38248 H HE1 . PHE A 1 96 ? 1.278 7.337 4.068 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 17 ATOM 38249 H HE2 . PHE A 1 96 ? 0.859 3.910 6.536 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 17 ATOM 38250 H HZ . PHE A 1 96 ? 0.195 6.193 5.945 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 17 ATOM 38251 N N . LEU A 1 97 ? 6.222 1.525 3.977 1.00 0.00 ? ? ? ? ? 97 LEU A N 17 ATOM 38252 C CA . LEU A 1 97 ? 6.979 0.335 3.631 1.00 0.00 ? ? ? ? ? 97 LEU A CA 17 ATOM 38253 C C . LEU A 1 97 ? 6.066 -0.889 3.720 1.00 0.00 ? ? ? ? ? 97 LEU A C 17 ATOM 38254 O O . LEU A 1 97 ? 5.165 -0.937 4.556 1.00 0.00 ? ? ? ? ? 97 LEU A O 17 ATOM 38255 C CB . LEU A 1 97 ? 8.236 0.228 4.498 1.00 0.00 ? ? ? ? ? 97 LEU A CB 17 ATOM 38256 C CG . LEU A 1 97 ? 9.047 -1.060 4.347 1.00 0.00 ? ? ? ? ? 97 LEU A CG 17 ATOM 38257 C CD1 . LEU A 1 97 ? 8.280 -2.260 4.908 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 17 ATOM 38258 C CD2 . LEU A 1 97 ? 9.467 -1.277 2.892 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 17 ATOM 38259 H H . LEU A 1 97 ? 5.658 1.443 4.799 1.00 0.00 ? ? ? ? ? 97 LEU A H 17 ATOM 38260 H HA . LEU A 1 97 ? 7.309 0.446 2.598 1.00 0.00 ? ? ? ? ? 97 LEU A HA 17 ATOM 38261 H HB2 . LEU A 1 97 ? 8.885 1.072 4.267 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 17 ATOM 38262 H HB3 . LEU A 1 97 ? 7.942 0.329 5.543 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 17 ATOM 38263 H HG . LEU A 1 97 ? 9.960 -0.959 4.934 1.00 0.00 ? ? ? ? ? 97 LEU A HG 17 ATOM 38264 H HD11 . LEU A 1 97 ? 8.929 -2.825 5.577 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 17 ATOM 38265 H HD12 . LEU A 1 97 ? 7.408 -1.908 5.458 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 17 ATOM 38266 H HD13 . LEU A 1 97 ? 7.958 -2.900 4.087 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 17 ATOM 38267 H HD21 . LEU A 1 97 ? 10.552 -1.217 2.814 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 17 ATOM 38268 H HD22 . LEU A 1 97 ? 9.133 -2.260 2.560 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 17 ATOM 38269 H HD23 . LEU A 1 97 ? 9.014 -0.508 2.265 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 17 ATOM 38270 N N . ILE A 1 98 ? 6.330 -1.850 2.846 1.00 0.00 ? ? ? ? ? 98 ILE A N 17 ATOM 38271 C CA . ILE A 1 98 ? 5.543 -3.070 2.814 1.00 0.00 ? ? ? ? ? 98 ILE A CA 17 ATOM 38272 C C . ILE A 1 98 ? 6.476 -4.270 2.639 1.00 0.00 ? ? ? ? ? 98 ILE A C 17 ATOM 38273 O O . ILE A 1 98 ? 7.414 -4.220 1.845 1.00 0.00 ? ? ? ? ? 98 ILE A O 17 ATOM 38274 C CB . ILE A 1 98 ? 4.453 -2.978 1.745 1.00 0.00 ? ? ? ? ? 98 ILE A CB 17 ATOM 38275 C CG1 . ILE A 1 98 ? 3.279 -2.126 2.230 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 17 ATOM 38276 C CG2 . ILE A 1 98 ? 4.004 -4.371 1.297 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 17 ATOM 38277 C CD1 . ILE A 1 98 ? 2.847 -1.125 1.157 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 17 ATOM 38278 H H . ILE A 1 98 ? 7.065 -1.803 2.169 1.00 0.00 ? ? ? ? ? 98 ILE A H 17 ATOM 38279 H HA . ILE A 1 98 ? 5.042 -3.161 3.778 1.00 0.00 ? ? ? ? ? 98 ILE A HA 17 ATOM 38280 H HB . ILE A 1 98 ? 4.873 -2.479 0.871 1.00 0.00 ? ? ? ? ? 98 ILE A HB 17 ATOM 38281 H HG12 . ILE A 1 98 ? 2.439 -2.771 2.490 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 17 ATOM 38282 H HG13 . ILE A 1 98 ? 3.563 -1.592 3.137 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 17 ATOM 38283 H HG21 . ILE A 1 98 ? 3.631 -4.926 2.158 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 17 ATOM 38284 H HG22 . ILE A 1 98 ? 3.211 -4.276 0.555 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 17 ATOM 38285 H HG23 . ILE A 1 98 ? 4.850 -4.902 0.861 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 17 ATOM 38286 H HD11 . ILE A 1 98 ? 2.824 -1.620 0.186 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 17 ATOM 38287 H HD12 . ILE A 1 98 ? 1.853 -0.744 1.394 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 17 ATOM 38288 H HD13 . ILE A 1 98 ? 3.555 -0.297 1.126 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 17 ATOM 38289 N N . MET A 1 99 ? 6.188 -5.319 3.394 1.00 0.00 ? ? ? ? ? 99 MET A N 17 ATOM 38290 C CA . MET A 1 99 ? 6.990 -6.529 3.333 1.00 0.00 ? ? ? ? ? 99 MET A CA 17 ATOM 38291 C C . MET A 1 99 ? 6.206 -7.674 2.687 1.00 0.00 ? ? ? ? ? 99 MET A C 17 ATOM 38292 O O . MET A 1 99 ? 4.978 -7.699 2.744 1.00 0.00 ? ? ? ? ? 99 MET A O 17 ATOM 38293 C CB . MET A 1 99 ? 7.414 -6.934 4.746 1.00 0.00 ? ? ? ? ? 99 MET A CB 17 ATOM 38294 C CG . MET A 1 99 ? 8.279 -5.848 5.390 1.00 0.00 ? ? ? ? ? 99 MET A CG 17 ATOM 38295 S SD . MET A 1 99 ? 8.371 -6.108 7.154 1.00 0.00 ? ? ? ? ? 99 MET A SD 17 ATOM 38296 C CE . MET A 1 99 ? 8.326 -7.891 7.207 1.00 0.00 ? ? ? ? ? 99 MET A CE 17 ATOM 38297 H H . MET A 1 99 ? 5.423 -5.352 4.038 1.00 0.00 ? ? ? ? ? 99 MET A H 17 ATOM 38298 H HA . MET A 1 99 ? 7.852 -6.277 2.716 1.00 0.00 ? ? ? ? ? 99 MET A HA 17 ATOM 38299 H HB2 . MET A 1 99 ? 6.530 -7.110 5.358 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 17 ATOM 38300 H HB3 . MET A 1 99 ? 7.969 -7.871 4.709 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 17 ATOM 38301 H HG2 . MET A 1 99 ? 9.280 -5.865 4.959 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 17 ATOM 38302 H HG3 . MET A 1 99 ? 7.858 -4.864 5.181 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 17 ATOM 38303 H HE1 . MET A 1 99 ? 7.415 -8.247 6.726 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 17 ATOM 38304 H HE2 . MET A 1 99 ? 9.194 -8.293 6.684 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 17 ATOM 38305 H HE3 . MET A 1 99 ? 8.342 -8.224 8.245 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 17 ATOM 38306 N N . ALA A 1 100 ? 6.949 -8.594 2.089 1.00 0.00 ? ? ? ? ? 100 ALA A N 17 ATOM 38307 C CA . ALA A 1 100 ? 6.339 -9.738 1.434 1.00 0.00 ? ? ? ? ? 100 ALA A CA 17 ATOM 38308 C C . ALA A 1 100 ? 7.393 -10.831 1.241 1.00 0.00 ? ? ? ? ? 100 ALA A C 17 ATOM 38309 O O . ALA A 1 100 ? 8.380 -10.628 0.537 1.00 0.00 ? ? ? ? ? 100 ALA A O 17 ATOM 38310 C CB . ALA A 1 100 ? 5.710 -9.295 0.112 1.00 0.00 ? ? ? ? ? 100 ALA A CB 17 ATOM 38311 H H . ALA A 1 100 ? 7.948 -8.566 2.048 1.00 0.00 ? ? ? ? ? 100 ALA A H 17 ATOM 38312 H HA . ALA A 1 100 ? 5.553 -10.115 2.088 1.00 0.00 ? ? ? ? ? 100 ALA A HA 17 ATOM 38313 H HB1 . ALA A 1 100 ? 6.178 -9.833 -0.712 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 17 ATOM 38314 H HB2 . ALA A 1 100 ? 4.642 -9.512 0.127 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 17 ATOM 38315 H HB3 . ALA A 1 100 ? 5.862 -8.224 -0.021 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 17 ATOM 38316 N N . ALA A 1 101 ? 7.146 -11.966 1.879 1.00 0.00 ? ? ? ? ? 101 ALA A N 17 ATOM 38317 C CA . ALA A 1 101 ? 8.061 -13.091 1.787 1.00 0.00 ? ? ? ? ? 101 ALA A CA 17 ATOM 38318 C C . ALA A 1 101 ? 7.260 -14.379 1.586 1.00 0.00 ? ? ? ? ? 101 ALA A C 17 ATOM 38319 O O . ALA A 1 101 ? 6.255 -14.600 2.259 1.00 0.00 ? ? ? ? ? 101 ALA A O 17 ATOM 38320 C CB . ALA A 1 101 ? 8.939 -13.139 3.038 1.00 0.00 ? ? ? ? ? 101 ALA A CB 17 ATOM 38321 H H . ALA A 1 101 ? 6.340 -12.122 2.450 1.00 0.00 ? ? ? ? ? 101 ALA A H 17 ATOM 38322 H HA . ALA A 1 101 ? 8.698 -12.930 0.917 1.00 0.00 ? ? ? ? ? 101 ALA A HA 17 ATOM 38323 H HB1 . ALA A 1 101 ? 9.853 -12.572 2.863 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 17 ATOM 38324 H HB2 . ALA A 1 101 ? 8.398 -12.705 3.879 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 17 ATOM 38325 H HB3 . ALA A 1 101 ? 9.192 -14.175 3.265 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 17 ATOM 38326 N N . GLU A 1 102 ? 7.736 -15.195 0.657 1.00 0.00 ? ? ? ? ? 102 GLU A N 17 ATOM 38327 C CA . GLU A 1 102 ? 7.077 -16.455 0.359 1.00 0.00 ? ? ? ? ? 102 GLU A CA 17 ATOM 38328 C C . GLU A 1 102 ? 7.254 -17.435 1.522 1.00 0.00 ? ? ? ? ? 102 GLU A C 17 ATOM 38329 O O . GLU A 1 102 ? 8.379 -17.784 1.877 1.00 0.00 ? ? ? ? ? 102 GLU A O 17 ATOM 38330 C CB . GLU A 1 102 ? 7.602 -17.054 -0.947 1.00 0.00 ? ? ? ? ? 102 GLU A CB 17 ATOM 38331 C CG . GLU A 1 102 ? 6.455 -17.606 -1.797 1.00 0.00 ? ? ? ? ? 102 GLU A CG 17 ATOM 38332 C CD . GLU A 1 102 ? 6.950 -18.709 -2.735 1.00 0.00 ? ? ? ? ? 102 GLU A CD 17 ATOM 38333 O OE1 . GLU A 1 102 ? 6.550 -18.670 -3.918 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 17 ATOM 38334 O OE2 . GLU A 1 102 ? 7.719 -19.566 -2.247 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 17 ATOM 38335 H H . GLU A 1 102 ? 8.554 -15.008 0.114 1.00 0.00 ? ? ? ? ? 102 GLU A H 17 ATOM 38336 H HA . GLU A 1 102 ? 6.021 -16.209 0.241 1.00 0.00 ? ? ? ? ? 102 GLU A HA 17 ATOM 38337 H HB2 . GLU A 1 102 ? 8.141 -16.291 -1.509 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 17 ATOM 38338 H HB3 . GLU A 1 102 ? 8.312 -17.850 -0.727 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 17 ATOM 38339 H HG2 . GLU A 1 102 ? 5.674 -18.000 -1.147 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 17 ATOM 38340 H HG3 . GLU A 1 102 ? 6.009 -16.801 -2.380 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 17 ATOM 38341 N N . MET A 1 103 ? 6.127 -17.851 2.081 1.00 0.00 ? ? ? ? ? 103 MET A N 17 ATOM 38342 C CA . MET A 1 103 ? 6.145 -18.783 3.195 1.00 0.00 ? ? ? ? ? 103 MET A CA 17 ATOM 38343 C C . MET A 1 103 ? 6.105 -20.230 2.700 1.00 0.00 ? ? ? ? ? 103 MET A C 17 ATOM 38344 O O . MET A 1 103 ? 5.917 -20.478 1.510 1.00 0.00 ? ? ? ? ? 103 MET A O 17 ATOM 38345 C CB . MET A 1 103 ? 4.939 -18.519 4.100 1.00 0.00 ? ? ? ? ? 103 MET A CB 17 ATOM 38346 C CG . MET A 1 103 ? 5.195 -17.324 5.020 1.00 0.00 ? ? ? ? ? 103 MET A CG 17 ATOM 38347 S SD . MET A 1 103 ? 3.652 -16.729 5.691 1.00 0.00 ? ? ? ? ? 103 MET A SD 17 ATOM 38348 C CE . MET A 1 103 ? 3.787 -17.335 7.365 1.00 0.00 ? ? ? ? ? 103 MET A CE 17 ATOM 38349 H H . MET A 1 103 ? 5.217 -17.562 1.785 1.00 0.00 ? ? ? ? ? 103 MET A H 17 ATOM 38350 H HA . MET A 1 103 ? 7.082 -18.596 3.719 1.00 0.00 ? ? ? ? ? 103 MET A HA 17 ATOM 38351 H HB2 . MET A 1 103 ? 4.056 -18.330 3.489 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 17 ATOM 38352 H HB3 . MET A 1 103 ? 4.729 -19.405 4.699 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 17 ATOM 38353 H HG2 . MET A 1 103 ? 5.865 -17.615 5.829 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 17 ATOM 38354 H HG3 . MET A 1 103 ? 5.692 -16.528 4.466 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 17 ATOM 38355 H HE1 . MET A 1 103 ? 4.502 -16.724 7.916 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 17 ATOM 38356 H HE2 . MET A 1 103 ? 2.813 -17.282 7.850 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 17 ATOM 38357 H HE3 . MET A 1 103 ? 4.130 -18.370 7.349 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 17 ATOM 38358 N N . GLU A 1 104 ? 6.285 -21.148 3.638 1.00 0.00 ? ? ? ? ? 104 GLU A N 17 ATOM 38359 C CA . GLU A 1 104 ? 6.273 -22.564 3.312 1.00 0.00 ? ? ? ? ? 104 GLU A CA 17 ATOM 38360 C C . GLU A 1 104 ? 4.866 -23.000 2.897 1.00 0.00 ? ? ? ? ? 104 GLU A C 17 ATOM 38361 O O . GLU A 1 104 ? 4.157 -22.259 2.218 1.00 0.00 ? ? ? ? ? 104 GLU A O 17 ATOM 38362 C CB . GLU A 1 104 ? 6.782 -23.401 4.487 1.00 0.00 ? ? ? ? ? 104 GLU A CB 17 ATOM 38363 C CG . GLU A 1 104 ? 8.053 -22.793 5.084 1.00 0.00 ? ? ? ? ? 104 GLU A CG 17 ATOM 38364 C CD . GLU A 1 104 ? 9.061 -23.883 5.454 1.00 0.00 ? ? ? ? ? 104 GLU A CD 17 ATOM 38365 O OE1 . GLU A 1 104 ? 9.933 -24.162 4.603 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 17 ATOM 38366 O OE2 . GLU A 1 104 ? 8.936 -24.412 6.580 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 17 ATOM 38367 H H . GLU A 1 104 ? 6.438 -20.938 4.604 1.00 0.00 ? ? ? ? ? 104 GLU A H 17 ATOM 38368 H HA . GLU A 1 104 ? 6.957 -22.674 2.472 1.00 0.00 ? ? ? ? ? 104 GLU A HA 17 ATOM 38369 H HB2 . GLU A 1 104 ? 6.011 -23.466 5.254 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 17 ATOM 38370 H HB3 . GLU A 1 104 ? 6.984 -24.419 4.152 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 17 ATOM 38371 H HG2 . GLU A 1 104 ? 8.502 -22.105 4.367 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 17 ATOM 38372 H HG3 . GLU A 1 104 ? 7.800 -22.210 5.969 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 17 ATOM 38373 N N . GLN A 1 105 ? 4.504 -24.202 3.322 1.00 0.00 ? ? ? ? ? 105 GLN A N 17 ATOM 38374 C CA . GLN A 1 105 ? 3.195 -24.746 3.003 1.00 0.00 ? ? ? ? ? 105 GLN A CA 17 ATOM 38375 C C . GLN A 1 105 ? 2.229 -24.522 4.168 1.00 0.00 ? ? ? ? ? 105 GLN A C 17 ATOM 38376 O O . GLN A 1 105 ? 1.030 -24.343 3.959 1.00 0.00 ? ? ? ? ? 105 GLN A O 17 ATOM 38377 C CB . GLN A 1 105 ? 3.291 -26.231 2.646 1.00 0.00 ? ? ? ? ? 105 GLN A CB 17 ATOM 38378 C CG . GLN A 1 105 ? 3.911 -27.031 3.794 1.00 0.00 ? ? ? ? ? 105 GLN A CG 17 ATOM 38379 C CD . GLN A 1 105 ? 5.156 -27.787 3.325 1.00 0.00 ? ? ? ? ? 105 GLN A CD 17 ATOM 38380 O OE1 . GLN A 1 105 ? 5.838 -27.394 2.392 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 17 ATOM 38381 N NE2 . GLN A 1 105 ? 5.413 -28.890 4.021 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 17 ATOM 38382 H H . GLN A 1 105 ? 5.087 -24.799 3.873 1.00 0.00 ? ? ? ? ? 105 GLN A H 17 ATOM 38383 H HA . GLN A 1 105 ? 2.856 -24.190 2.128 1.00 0.00 ? ? ? ? ? 105 GLN A HA 17 ATOM 38384 H HB2 . GLN A 1 105 ? 2.297 -26.619 2.423 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 17 ATOM 38385 H HB3 . GLN A 1 105 ? 3.892 -26.355 1.745 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 17 ATOM 38386 H HG2 . GLN A 1 105 ? 4.175 -26.359 4.610 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 17 ATOM 38387 H HG3 . GLN A 1 105 ? 3.179 -27.737 4.186 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 17 ATOM 38388 H HE21 . GLN A 1 105 ? 4.814 -29.156 4.776 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 17 ATOM 38389 H HE22 . GLN A 1 105 ? 6.207 -29.453 3.790 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 17 ATOM 38390 N N . SER A 1 106 ? 2.787 -24.540 5.369 1.00 0.00 ? ? ? ? ? 106 SER A N 17 ATOM 38391 C CA . SER A 1 106 ? 1.990 -24.342 6.568 1.00 0.00 ? ? ? ? ? 106 SER A CA 17 ATOM 38392 C C . SER A 1 106 ? 2.241 -22.945 7.138 1.00 0.00 ? ? ? ? ? 106 SER A C 17 ATOM 38393 O O . SER A 1 106 ? 3.383 -22.494 7.206 1.00 0.00 ? ? ? ? ? 106 SER A O 17 ATOM 38394 C CB . SER A 1 106 ? 2.302 -25.408 7.620 1.00 0.00 ? ? ? ? ? 106 SER A CB 17 ATOM 38395 O OG . SER A 1 106 ? 1.238 -26.346 7.760 1.00 0.00 ? ? ? ? ? 106 SER A OG 17 ATOM 38396 H H . SER A 1 106 ? 3.763 -24.687 5.530 1.00 0.00 ? ? ? ? ? 106 SER A H 17 ATOM 38397 H HA . SER A 1 106 ? 0.954 -24.443 6.245 1.00 0.00 ? ? ? ? ? 106 SER A HA 17 ATOM 38398 H HB2 . SER A 1 106 ? 3.215 -25.935 7.343 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 17 ATOM 38399 H HB3 . SER A 1 106 ? 2.490 -24.927 8.579 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 17 ATOM 38400 H HG . SER A 1 106 ? 0.391 -25.870 7.995 1.00 0.00 ? ? ? ? ? 106 SER A HG 17 ATOM 38401 N N . SER A 1 107 ? 1.154 -22.298 7.533 1.00 0.00 ? ? ? ? ? 107 SER A N 17 ATOM 38402 C CA . SER A 1 107 ? 1.242 -20.961 8.095 1.00 0.00 ? ? ? ? ? 107 SER A CA 17 ATOM 38403 C C . SER A 1 107 ? -0.131 -20.515 8.602 1.00 0.00 ? ? ? ? ? 107 SER A C 17 ATOM 38404 O O . SER A 1 107 ? -1.116 -20.571 7.868 1.00 0.00 ? ? ? ? ? 107 SER A O 17 ATOM 38405 C CB . SER A 1 107 ? 1.777 -19.964 7.064 1.00 0.00 ? ? ? ? ? 107 SER A CB 17 ATOM 38406 O OG . SER A 1 107 ? 1.217 -18.665 7.237 1.00 0.00 ? ? ? ? ? 107 SER A OG 17 ATOM 38407 H H . SER A 1 107 ? 0.228 -22.671 7.474 1.00 0.00 ? ? ? ? ? 107 SER A H 17 ATOM 38408 H HA . SER A 1 107 ? 1.948 -21.041 8.922 1.00 0.00 ? ? ? ? ? 107 SER A HA 17 ATOM 38409 H HB2 . SER A 1 107 ? 2.862 -19.904 7.146 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 17 ATOM 38410 H HB3 . SER A 1 107 ? 1.553 -20.325 6.061 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 17 ATOM 38411 H HG . SER A 1 107 ? 1.294 -18.143 6.387 1.00 0.00 ? ? ? ? ? 107 SER A HG 17 ATOM 38412 N N . GLY A 1 108 ? -0.151 -20.081 9.854 1.00 0.00 ? ? ? ? ? 108 GLY A N 17 ATOM 38413 C CA . GLY A 1 108 ? -1.387 -19.626 10.467 1.00 0.00 ? ? ? ? ? 108 GLY A CA 17 ATOM 38414 C C . GLY A 1 108 ? -1.632 -18.144 10.174 1.00 0.00 ? ? ? ? ? 108 GLY A C 17 ATOM 38415 O O . GLY A 1 108 ? -2.673 -17.599 10.538 1.00 0.00 ? ? ? ? ? 108 GLY A O 17 ATOM 38416 H H . GLY A 1 108 ? 0.654 -20.039 10.444 1.00 0.00 ? ? ? ? ? 108 GLY A H 17 ATOM 38417 H HA2 . GLY A 1 108 ? -2.223 -20.217 10.093 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 17 ATOM 38418 H HA3 . GLY A 1 108 ? -1.342 -19.784 11.545 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 17 ATOM 38419 N N . THR A 1 109 ? -0.655 -17.535 9.518 1.00 0.00 ? ? ? ? ? 109 THR A N 17 ATOM 38420 C CA . THR A 1 109 ? -0.752 -16.127 9.171 1.00 0.00 ? ? ? ? ? 109 THR A CA 17 ATOM 38421 C C . THR A 1 109 ? -1.309 -15.325 10.348 1.00 0.00 ? ? ? ? ? 109 THR A C 17 ATOM 38422 O O . THR A 1 109 ? -2.067 -14.376 10.154 1.00 0.00 ? ? ? ? ? 109 THR A O 17 ATOM 38423 C CB . THR A 1 109 ? -1.597 -16.010 7.901 1.00 0.00 ? ? ? ? ? 109 THR A CB 17 ATOM 38424 O OG1 . THR A 1 109 ? -2.832 -16.630 8.248 1.00 0.00 ? ? ? ? ? 109 THR A OG1 17 ATOM 38425 C CG2 . THR A 1 109 ? -1.057 -16.869 6.756 1.00 0.00 ? ? ? ? ? 109 THR A CG2 17 ATOM 38426 H H . THR A 1 109 ? 0.188 -17.986 9.225 1.00 0.00 ? ? ? ? ? 109 THR A H 17 ATOM 38427 H HA . THR A 1 109 ? 0.253 -15.752 8.975 1.00 0.00 ? ? ? ? ? 109 THR A HA 17 ATOM 38428 H HB . THR A 1 109 ? -1.696 -14.969 7.594 1.00 0.00 ? ? ? ? ? 109 THR A HB 17 ATOM 38429 H HG1 . THR A 1 109 ? -3.401 -16.741 7.433 1.00 0.00 ? ? ? ? ? 109 THR A HG1 17 ATOM 38430 H HG21 . THR A 1 109 ? -1.128 -17.922 7.028 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 17 ATOM 38431 H HG22 . THR A 1 109 ? -1.644 -16.686 5.856 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 17 ATOM 38432 H HG23 . THR A 1 109 ? -0.015 -16.612 6.569 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 17 ATOM 38433 N N . GLY A 1 110 ? -0.911 -15.735 11.544 1.00 0.00 ? ? ? ? ? 110 GLY A N 17 ATOM 38434 C CA . GLY A 1 110 ? -1.361 -15.066 12.753 1.00 0.00 ? ? ? ? ? 110 GLY A CA 17 ATOM 38435 C C . GLY A 1 110 ? -0.427 -13.912 13.120 1.00 0.00 ? ? ? ? ? 110 GLY A C 17 ATOM 38436 O O . GLY A 1 110 ? 0.356 -13.454 12.290 1.00 0.00 ? ? ? ? ? 110 GLY A O 17 ATOM 38437 H H . GLY A 1 110 ? -0.294 -16.508 11.693 1.00 0.00 ? ? ? ? ? 110 GLY A H 17 ATOM 38438 H HA2 . GLY A 1 110 ? -2.373 -14.689 12.608 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 17 ATOM 38439 H HA3 . GLY A 1 110 ? -1.402 -15.781 13.574 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 17 ATOM 38440 N N . PRO A 1 111 ? -0.545 -13.462 14.398 1.00 0.00 ? ? ? ? ? 111 PRO A N 17 ATOM 38441 C CA . PRO A 1 111 ? 0.279 -12.370 14.886 1.00 0.00 ? ? ? ? ? 111 PRO A CA 17 ATOM 38442 C C . PRO A 1 111 ? 1.713 -12.837 15.146 1.00 0.00 ? ? ? ? ? 111 PRO A C 17 ATOM 38443 O O . PRO A 1 111 ? 2.668 -12.186 14.726 1.00 0.00 ? ? ? ? ? 111 PRO A O 17 ATOM 38444 C CB . PRO A 1 111 ? -0.422 -11.878 16.143 1.00 0.00 ? ? ? ? ? 111 PRO A CB 17 ATOM 38445 C CG . PRO A 1 111 ? -1.350 -13.004 16.569 1.00 0.00 ? ? ? ? ? 111 PRO A CG 17 ATOM 38446 C CD . PRO A 1 111 ? -1.462 -13.981 15.409 1.00 0.00 ? ? ? ? ? 111 PRO A CD 17 ATOM 38447 H HA . PRO A 1 111 ? 0.348 -11.651 14.195 1.00 0.00 ? ? ? ? ? 111 PRO A HA 17 ATOM 38448 H HB2 . PRO A 1 111 ? 0.299 -11.648 16.927 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 17 ATOM 38449 H HB3 . PRO A 1 111 ? -0.981 -10.964 15.945 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 17 ATOM 38450 H HG2 . PRO A 1 111 ? -0.959 -13.506 17.454 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 17 ATOM 38451 H HG3 . PRO A 1 111 ? -2.331 -12.610 16.833 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 17 ATOM 38452 H HD2 . PRO A 1 111 ? -1.186 -14.990 15.714 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 17 ATOM 38453 H HD3 . PRO A 1 111 ? -2.482 -14.030 15.030 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 17 ATOM 38454 N N . ALA A 1 112 ? 1.818 -13.963 15.837 1.00 0.00 ? ? ? ? ? 112 ALA A N 17 ATOM 38455 C CA . ALA A 1 112 ? 3.119 -14.526 16.157 1.00 0.00 ? ? ? ? ? 112 ALA A CA 17 ATOM 38456 C C . ALA A 1 112 ? 3.736 -15.126 14.892 1.00 0.00 ? ? ? ? ? 112 ALA A C 17 ATOM 38457 O O . ALA A 1 112 ? 4.806 -14.702 14.458 1.00 0.00 ? ? ? ? ? 112 ALA A O 17 ATOM 38458 C CB . ALA A 1 112 ? 2.967 -15.557 17.277 1.00 0.00 ? ? ? ? ? 112 ALA A CB 17 ATOM 38459 H H . ALA A 1 112 ? 1.036 -14.487 16.175 1.00 0.00 ? ? ? ? ? 112 ALA A H 17 ATOM 38460 H HA . ALA A 1 112 ? 3.754 -13.714 16.511 1.00 0.00 ? ? ? ? ? 112 ALA A HA 17 ATOM 38461 H HB1 . ALA A 1 112 ? 3.933 -15.718 17.756 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 17 ATOM 38462 H HB2 . ALA A 1 112 ? 2.252 -15.191 18.014 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 17 ATOM 38463 H HB3 . ALA A 1 112 ? 2.608 -16.497 16.859 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 17 ATOM 38464 N N . GLU A 1 113 ? 3.034 -16.103 14.336 1.00 0.00 ? ? ? ? ? 113 GLU A N 17 ATOM 38465 C CA . GLU A 1 113 ? 3.500 -16.765 13.129 1.00 0.00 ? ? ? ? ? 113 GLU A CA 17 ATOM 38466 C C . GLU A 1 113 ? 4.287 -15.786 12.256 1.00 0.00 ? ? ? ? ? 113 GLU A C 17 ATOM 38467 O O . GLU A 1 113 ? 5.415 -16.072 11.859 1.00 0.00 ? ? ? ? ? 113 GLU A O 17 ATOM 38468 C CB . GLU A 1 113 ? 2.331 -17.374 12.353 1.00 0.00 ? ? ? ? ? 113 GLU A CB 17 ATOM 38469 C CG . GLU A 1 113 ? 1.867 -18.683 12.996 1.00 0.00 ? ? ? ? ? 113 GLU A CG 17 ATOM 38470 C CD . GLU A 1 113 ? 0.667 -18.446 13.916 1.00 0.00 ? ? ? ? ? 113 GLU A CD 17 ATOM 38471 O OE1 . GLU A 1 113 ? 0.293 -19.410 14.618 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 17 ATOM 38472 O OE2 . GLU A 1 113 ? 0.152 -17.308 13.895 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 17 ATOM 38473 H H . GLU A 1 113 ? 2.165 -16.441 14.695 1.00 0.00 ? ? ? ? ? 113 GLU A H 17 ATOM 38474 H HA . GLU A 1 113 ? 4.156 -17.565 13.473 1.00 0.00 ? ? ? ? ? 113 GLU A HA 17 ATOM 38475 H HB2 . GLU A 1 113 ? 1.502 -16.667 12.321 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 17 ATOM 38476 H HB3 . GLU A 1 113 ? 2.632 -17.559 11.321 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 17 ATOM 38477 H HG2 . GLU A 1 113 ? 1.600 -19.399 12.220 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 17 ATOM 38478 H HG3 . GLU A 1 113 ? 2.686 -19.121 13.567 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 17 ATOM 38479 N N . LEU A 1 114 ? 3.661 -14.650 11.984 1.00 0.00 ? ? ? ? ? 114 LEU A N 17 ATOM 38480 C CA . LEU A 1 114 ? 4.289 -13.627 11.165 1.00 0.00 ? ? ? ? ? 114 LEU A CA 17 ATOM 38481 C C . LEU A 1 114 ? 5.555 -13.127 11.863 1.00 0.00 ? ? ? ? ? 114 LEU A C 17 ATOM 38482 O O . LEU A 1 114 ? 6.666 -13.390 11.405 1.00 0.00 ? ? ? ? ? 114 LEU A O 17 ATOM 38483 C CB . LEU A 1 114 ? 3.289 -12.517 10.835 1.00 0.00 ? ? ? ? ? 114 LEU A CB 17 ATOM 38484 C CG . LEU A 1 114 ? 2.295 -12.821 9.712 1.00 0.00 ? ? ? ? ? 114 LEU A CG 17 ATOM 38485 C CD1 . LEU A 1 114 ? 2.999 -12.863 8.354 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 17 ATOM 38486 C CD2 . LEU A 1 114 ? 1.522 -14.109 9.998 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 17 ATOM 38487 H H . LEU A 1 114 ? 2.743 -14.425 12.311 1.00 0.00 ? ? ? ? ? 114 LEU A H 17 ATOM 38488 H HA . LEU A 1 114 ? 4.575 -14.093 10.222 1.00 0.00 ? ? ? ? ? 114 LEU A HA 17 ATOM 38489 H HB2 . LEU A 1 114 ? 2.726 -12.282 11.738 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 17 ATOM 38490 H HB3 . LEU A 1 114 ? 3.848 -11.620 10.566 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 17 ATOM 38491 H HG . LEU A 1 114 ? 1.567 -12.011 9.672 1.00 0.00 ? ? ? ? ? 114 LEU A HG 17 ATOM 38492 H HD11 . LEU A 1 114 ? 3.966 -13.354 8.462 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 17 ATOM 38493 H HD12 . LEU A 1 114 ? 2.386 -13.420 7.645 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 17 ATOM 38494 H HD13 . LEU A 1 114 ? 3.145 -11.847 7.989 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 17 ATOM 38495 H HD21 . LEU A 1 114 ? 1.939 -14.923 9.404 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 17 ATOM 38496 H HD22 . LEU A 1 114 ? 1.603 -14.354 11.057 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 17 ATOM 38497 H HD23 . LEU A 1 114 ? 0.473 -13.969 9.737 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 17 ATOM 38498 N N . SER A 1 115 ? 5.345 -12.416 12.961 1.00 0.00 ? ? ? ? ? 115 SER A N 17 ATOM 38499 C CA . SER A 1 115 ? 6.456 -11.877 13.727 1.00 0.00 ? ? ? ? ? 115 SER A CA 17 ATOM 38500 C C . SER A 1 115 ? 7.601 -12.890 13.772 1.00 0.00 ? ? ? ? ? 115 SER A C 17 ATOM 38501 O O . SER A 1 115 ? 8.769 -12.510 13.849 1.00 0.00 ? ? ? ? ? 115 SER A O 17 ATOM 38502 C CB . SER A 1 115 ? 6.018 -11.507 15.146 1.00 0.00 ? ? ? ? ? 115 SER A CB 17 ATOM 38503 O OG . SER A 1 115 ? 6.300 -10.144 15.453 1.00 0.00 ? ? ? ? ? 115 SER A OG 17 ATOM 38504 H H . SER A 1 115 ? 4.438 -12.206 13.327 1.00 0.00 ? ? ? ? ? 115 SER A H 17 ATOM 38505 H HA . SER A 1 115 ? 6.763 -10.976 13.196 1.00 0.00 ? ? ? ? ? 115 SER A HA 17 ATOM 38506 H HB2 . SER A 1 115 ? 4.949 -11.690 15.255 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 17 ATOM 38507 H HB3 . SER A 1 115 ? 6.527 -12.152 15.862 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 17 ATOM 38508 H HG . SER A 1 115 ? 5.921 -9.910 16.348 1.00 0.00 ? ? ? ? ? 115 SER A HG 17 ATOM 38509 N N . GLN A 1 116 ? 7.227 -14.160 13.722 1.00 0.00 ? ? ? ? ? 116 GLN A N 17 ATOM 38510 C CA . GLN A 1 116 ? 8.209 -15.231 13.756 1.00 0.00 ? ? ? ? ? 116 GLN A CA 17 ATOM 38511 C C . GLN A 1 116 ? 8.819 -15.437 12.368 1.00 0.00 ? ? ? ? ? 116 GLN A C 17 ATOM 38512 O O . GLN A 1 116 ? 10.039 -15.415 12.213 1.00 0.00 ? ? ? ? ? 116 GLN A O 17 ATOM 38513 C CB . GLN A 1 116 ? 7.587 -16.528 14.279 1.00 0.00 ? ? ? ? ? 116 GLN A CB 17 ATOM 38514 C CG . GLN A 1 116 ? 7.048 -16.343 15.699 1.00 0.00 ? ? ? ? ? 116 GLN A CG 17 ATOM 38515 C CD . GLN A 1 116 ? 7.805 -17.228 16.692 1.00 0.00 ? ? ? ? ? 116 GLN A CD 17 ATOM 38516 O OE1 . GLN A 1 116 ? 8.988 -17.059 16.938 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 17 ATOM 38517 N NE2 . GLN A 1 116 ? 7.059 -18.179 17.248 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 17 ATOM 38518 H H . GLN A 1 116 ? 6.276 -14.461 13.660 1.00 0.00 ? ? ? ? ? 116 GLN A H 17 ATOM 38519 H HA . GLN A 1 116 ? 8.978 -14.897 14.453 1.00 0.00 ? ? ? ? ? 116 GLN A HA 17 ATOM 38520 H HB2 . GLN A 1 116 ? 6.780 -16.841 13.618 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 17 ATOM 38521 H HB3 . GLN A 1 116 ? 8.333 -17.322 14.270 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 17 ATOM 38522 H HG2 . GLN A 1 116 ? 7.140 -15.298 15.994 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 17 ATOM 38523 H HG3 . GLN A 1 116 ? 5.986 -16.589 15.724 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 17 ATOM 38524 H HE21 . GLN A 1 116 ? 6.093 -18.263 17.002 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 17 ATOM 38525 H HE22 . GLN A 1 116 ? 7.463 -18.808 17.911 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 17 ATOM 38526 N N . PHE A 1 117 ? 7.942 -15.631 11.394 1.00 0.00 ? ? ? ? ? 117 PHE A N 17 ATOM 38527 C CA . PHE A 1 117 ? 8.379 -15.840 10.024 1.00 0.00 ? ? ? ? ? 117 PHE A CA 17 ATOM 38528 C C . PHE A 1 117 ? 9.301 -14.709 9.564 1.00 0.00 ? ? ? ? ? 117 PHE A C 17 ATOM 38529 O O . PHE A 1 117 ? 10.311 -14.955 8.908 1.00 0.00 ? ? ? ? ? 117 PHE A O 17 ATOM 38530 C CB . PHE A 1 117 ? 7.123 -15.846 9.150 1.00 0.00 ? ? ? ? ? 117 PHE A CB 17 ATOM 38531 C CG . PHE A 1 117 ? 7.410 -15.918 7.649 1.00 0.00 ? ? ? ? ? 117 PHE A CG 17 ATOM 38532 C CD1 . PHE A 1 117 ? 7.897 -17.065 7.104 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 17 ATOM 38533 C CD2 . PHE A 1 117 ? 7.179 -14.834 6.860 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 17 ATOM 38534 C CE1 . PHE A 1 117 ? 8.163 -17.131 5.711 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 17 ATOM 38535 C CE2 . PHE A 1 117 ? 7.445 -14.901 5.467 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 17 ATOM 38536 C CZ . PHE A 1 117 ? 7.932 -16.048 4.922 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 17 ATOM 38537 H H . PHE A 1 117 ? 6.951 -15.647 11.529 1.00 0.00 ? ? ? ? ? 117 PHE A H 17 ATOM 38538 H HA . PHE A 1 117 ? 8.924 -16.783 9.999 1.00 0.00 ? ? ? ? ? 117 PHE A HA 17 ATOM 38539 H HB2 . PHE A 1 117 ? 6.501 -16.695 9.432 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 17 ATOM 38540 H HB3 . PHE A 1 117 ? 6.545 -14.945 9.357 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 17 ATOM 38541 H HD1 . PHE A 1 117 ? 8.082 -17.933 7.736 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 17 ATOM 38542 H HD2 . PHE A 1 117 ? 6.789 -13.915 7.297 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 17 ATOM 38543 H HE1 . PHE A 1 117 ? 8.553 -18.050 5.274 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 17 ATOM 38544 H HE2 . PHE A 1 117 ? 7.260 -14.033 4.835 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 17 ATOM 38545 H HZ . PHE A 1 117 ? 8.136 -16.099 3.852 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 17 ATOM 38546 N N . TRP A 1 118 ? 8.919 -13.493 9.927 1.00 0.00 ? ? ? ? ? 118 TRP A N 17 ATOM 38547 C CA . TRP A 1 118 ? 9.698 -12.323 9.559 1.00 0.00 ? ? ? ? ? 118 TRP A CA 17 ATOM 38548 C C . TRP A 1 118 ? 11.032 -12.390 10.306 1.00 0.00 ? ? ? ? ? 118 TRP A C 17 ATOM 38549 O O . TRP A 1 118 ? 11.983 -11.697 9.949 1.00 0.00 ? ? ? ? ? 118 TRP A O 17 ATOM 38550 C CB . TRP A 1 118 ? 8.921 -11.036 9.839 1.00 0.00 ? ? ? ? ? 118 TRP A CB 17 ATOM 38551 C CG . TRP A 1 118 ? 7.774 -10.775 8.860 1.00 0.00 ? ? ? ? ? 118 TRP A CG 17 ATOM 38552 C CD1 . TRP A 1 118 ? 6.486 -10.536 9.143 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 17 ATOM 38553 C CD2 . TRP A 1 118 ? 7.865 -10.738 7.420 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 17 ATOM 38554 N NE1 . TRP A 1 118 ? 5.744 -10.347 7.995 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 17 ATOM 38555 C CE2 . TRP A 1 118 ? 6.609 -10.475 6.914 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 17 ATOM 38556 C CE3 . TRP A 1 118 ? 8.972 -10.922 6.574 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 17 ATOM 38557 C CZ2 . TRP A 1 118 ? 6.340 -10.370 5.544 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 17 ATOM 38558 C CZ3 . TRP A 1 118 ? 8.688 -10.814 5.207 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 17 ATOM 38559 C CH2 . TRP A 1 118 ? 7.428 -10.549 4.682 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 17 ATOM 38560 H H . TRP A 1 118 ? 8.095 -13.301 10.460 1.00 0.00 ? ? ? ? ? 118 TRP A H 17 ATOM 38561 H HA . TRP A 1 118 ? 9.871 -12.362 8.484 1.00 0.00 ? ? ? ? ? 118 TRP A HA 17 ATOM 38562 H HB2 . TRP A 1 118 ? 8.518 -11.080 10.851 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 17 ATOM 38563 H HB3 . TRP A 1 118 ? 9.611 -10.192 9.808 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 17 ATOM 38564 H HD1 . TRP A 1 118 ? 6.077 -10.494 10.152 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 17 ATOM 38565 H HE1 . TRP A 1 118 ? 4.675 -10.137 7.945 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 17 ATOM 38566 H HE3 . TRP A 1 118 ? 9.974 -11.131 6.948 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 17 ATOM 38567 H HZ2 . TRP A 1 118 ? 5.338 -10.161 5.170 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 17 ATOM 38568 H HZ3 . TRP A 1 118 ? 9.511 -10.948 4.506 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 17 ATOM 38569 H HH2 . TRP A 1 118 ? 7.288 -10.481 3.603 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 17 ATOM 38570 N N . LYS A 1 119 ? 11.060 -13.232 11.329 1.00 0.00 ? ? ? ? ? 119 LYS A N 17 ATOM 38571 C CA . LYS A 1 119 ? 12.261 -13.399 12.128 1.00 0.00 ? ? ? ? ? 119 LYS A CA 17 ATOM 38572 C C . LYS A 1 119 ? 13.126 -14.503 11.517 1.00 0.00 ? ? ? ? ? 119 LYS A C 17 ATOM 38573 O O . LYS A 1 119 ? 14.306 -14.624 11.843 1.00 0.00 ? ? ? ? ? 119 LYS A O 17 ATOM 38574 C CB . LYS A 1 119 ? 11.899 -13.643 13.595 1.00 0.00 ? ? ? ? ? 119 LYS A CB 17 ATOM 38575 C CG . LYS A 1 119 ? 12.845 -14.663 14.231 1.00 0.00 ? ? ? ? ? 119 LYS A CG 17 ATOM 38576 C CD . LYS A 1 119 ? 12.429 -16.092 13.877 1.00 0.00 ? ? ? ? ? 119 LYS A CD 17 ATOM 38577 C CE . LYS A 1 119 ? 12.892 -17.079 14.950 1.00 0.00 ? ? ? ? ? 119 LYS A CE 17 ATOM 38578 N NZ . LYS A 1 119 ? 14.369 -17.170 14.968 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 17 ATOM 38579 H H . LYS A 1 119 ? 10.282 -13.793 11.612 1.00 0.00 ? ? ? ? ? 119 LYS A H 17 ATOM 38580 H HA . LYS A 1 119 ? 12.815 -12.462 12.085 1.00 0.00 ? ? ? ? ? 119 LYS A HA 17 ATOM 38581 H HB2 . LYS A 1 119 ? 11.946 -12.704 14.146 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 17 ATOM 38582 H HB3 . LYS A 1 119 ? 10.872 -14.001 13.665 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 17 ATOM 38583 H HG2 . LYS A 1 119 ? 13.864 -14.481 13.889 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 17 ATOM 38584 H HG3 . LYS A 1 119 ? 12.846 -14.538 15.314 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 17 ATOM 38585 H HD2 . LYS A 1 119 ? 11.345 -16.144 13.773 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 17 ATOM 38586 H HD3 . LYS A 1 119 ? 12.855 -16.370 12.913 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 17 ATOM 38587 H HE2 . LYS A 1 119 ? 12.530 -16.760 15.927 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 17 ATOM 38588 H HE3 . LYS A 1 119 ? 12.464 -18.063 14.757 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 17 ATOM 38589 H HZ1 . LYS A 1 119 ? 14.761 -16.298 14.675 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 17 ATOM 38590 H HZ2 . LYS A 1 119 ? 14.679 -17.380 15.895 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 17 ATOM 38591 H HZ3 . LYS A 1 119 ? 14.666 -17.895 14.346 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 17 ATOM 38592 N N . GLU A 1 120 ? 12.506 -15.280 10.641 1.00 0.00 ? ? ? ? ? 120 GLU A N 17 ATOM 38593 C CA . GLU A 1 120 ? 13.205 -16.370 9.981 1.00 0.00 ? ? ? ? ? 120 GLU A CA 17 ATOM 38594 C C . GLU A 1 120 ? 13.678 -15.934 8.593 1.00 0.00 ? ? ? ? ? 120 GLU A C 17 ATOM 38595 O O . GLU A 1 120 ? 14.788 -16.263 8.180 1.00 0.00 ? ? ? ? ? 120 GLU A O 17 ATOM 38596 C CB . GLU A 1 120 ? 12.320 -17.615 9.893 1.00 0.00 ? ? ? ? ? 120 GLU A CB 17 ATOM 38597 C CG . GLU A 1 120 ? 12.388 -18.428 11.187 1.00 0.00 ? ? ? ? ? 120 GLU A CG 17 ATOM 38598 C CD . GLU A 1 120 ? 12.572 -19.918 10.890 1.00 0.00 ? ? ? ? ? 120 GLU A CD 17 ATOM 38599 O OE1 . GLU A 1 120 ? 13.403 -20.538 11.587 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 17 ATOM 38600 O OE2 . GLU A 1 120 ? 11.877 -20.403 9.971 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 17 ATOM 38601 H H . GLU A 1 120 ? 11.546 -15.175 10.381 1.00 0.00 ? ? ? ? ? 120 GLU A H 17 ATOM 38602 H HA . GLU A 1 120 ? 14.066 -16.587 10.614 1.00 0.00 ? ? ? ? ? 120 GLU A HA 17 ATOM 38603 H HB2 . GLU A 1 120 ? 11.289 -17.320 9.699 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 17 ATOM 38604 H HB3 . GLU A 1 120 ? 12.638 -18.233 9.054 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 17 ATOM 38605 H HG2 . GLU A 1 120 ? 13.215 -18.072 11.802 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 17 ATOM 38606 H HG3 . GLU A 1 120 ? 11.475 -18.279 11.764 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 17 ATOM 38607 N N . VAL A 1 121 ? 12.811 -15.200 7.911 1.00 0.00 ? ? ? ? ? 121 VAL A N 17 ATOM 38608 C CA . VAL A 1 121 ? 13.125 -14.715 6.578 1.00 0.00 ? ? ? ? ? 121 VAL A CA 17 ATOM 38609 C C . VAL A 1 121 ? 14.189 -13.620 6.676 1.00 0.00 ? ? ? ? ? 121 VAL A C 17 ATOM 38610 O O . VAL A 1 121 ? 14.044 -12.676 7.451 1.00 0.00 ? ? ? ? ? 121 VAL A O 17 ATOM 38611 C CB . VAL A 1 121 ? 11.849 -14.248 5.876 1.00 0.00 ? ? ? ? ? 121 VAL A CB 17 ATOM 38612 C CG1 . VAL A 1 121 ? 12.029 -14.243 4.357 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 17 ATOM 38613 C CG2 . VAL A 1 121 ? 10.652 -15.108 6.285 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 17 ATOM 38614 H H . VAL A 1 121 ? 11.909 -14.936 8.255 1.00 0.00 ? ? ? ? ? 121 VAL A H 17 ATOM 38615 H HA . VAL A 1 121 ? 13.534 -15.552 6.012 1.00 0.00 ? ? ? ? ? 121 VAL A HA 17 ATOM 38616 H HB . VAL A 1 121 ? 11.648 -13.224 6.193 1.00 0.00 ? ? ? ? ? 121 VAL A HB 17 ATOM 38617 H HG11 . VAL A 1 121 ? 11.277 -13.596 3.904 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 17 ATOM 38618 H HG12 . VAL A 1 121 ? 13.024 -13.873 4.110 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 17 ATOM 38619 H HG13 . VAL A 1 121 ? 11.913 -15.257 3.975 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 17 ATOM 38620 H HG21 . VAL A 1 121 ? 10.162 -15.496 5.391 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 17 ATOM 38621 H HG22 . VAL A 1 121 ? 10.995 -15.939 6.901 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 17 ATOM 38622 H HG23 . VAL A 1 121 ? 9.945 -14.503 6.852 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 17 ATOM 38623 N N . PRO A 1 122 ? 15.263 -13.787 5.859 1.00 0.00 ? ? ? ? ? 122 PRO A N 17 ATOM 38624 C CA . PRO A 1 122 ? 16.351 -12.824 5.846 1.00 0.00 ? ? ? ? ? 122 PRO A CA 17 ATOM 38625 C C . PRO A 1 122 ? 15.944 -11.547 5.108 1.00 0.00 ? ? ? ? ? 122 PRO A C 17 ATOM 38626 O O . PRO A 1 122 ? 14.894 -11.503 4.469 1.00 0.00 ? ? ? ? ? 122 PRO A O 17 ATOM 38627 C CB . PRO A 1 122 ? 17.511 -13.550 5.183 1.00 0.00 ? ? ? ? ? 122 PRO A CB 17 ATOM 38628 C CG . PRO A 1 122 ? 16.896 -14.721 4.434 1.00 0.00 ? ? ? ? ? 122 PRO A CG 17 ATOM 38629 C CD . PRO A 1 122 ? 15.469 -14.893 4.928 1.00 0.00 ? ? ? ? ? 122 PRO A CD 17 ATOM 38630 H HA . PRO A 1 122 ? 16.575 -12.541 6.778 1.00 0.00 ? ? ? ? ? 122 PRO A HA 17 ATOM 38631 H HB2 . PRO A 1 122 ? 18.047 -12.889 4.502 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 17 ATOM 38632 H HB3 . PRO A 1 122 ? 18.231 -13.895 5.925 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 17 ATOM 38633 H HG2 . PRO A 1 122 ? 16.909 -14.536 3.360 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 17 ATOM 38634 H HG3 . PRO A 1 122 ? 17.473 -15.630 4.607 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 17 ATOM 38635 H HD2 . PRO A 1 122 ? 14.757 -14.855 4.104 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 17 ATOM 38636 H HD3 . PRO A 1 122 ? 15.335 -15.856 5.421 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 17 ATOM 38637 N N . ARG A 1 123 ? 16.798 -10.540 5.219 1.00 0.00 ? ? ? ? ? 123 ARG A N 17 ATOM 38638 C CA . ARG A 1 123 ? 16.540 -9.265 4.571 1.00 0.00 ? ? ? ? ? 123 ARG A CA 17 ATOM 38639 C C . ARG A 1 123 ? 16.846 -9.360 3.075 1.00 0.00 ? ? ? ? ? 123 ARG A C 17 ATOM 38640 O O . ARG A 1 123 ? 16.736 -8.372 2.351 1.00 0.00 ? ? ? ? ? 123 ARG A O 17 ATOM 38641 C CB . ARG A 1 123 ? 17.389 -8.152 5.188 1.00 0.00 ? ? ? ? ? 123 ARG A CB 17 ATOM 38642 C CG . ARG A 1 123 ? 18.788 -8.660 5.540 1.00 0.00 ? ? ? ? ? 123 ARG A CG 17 ATOM 38643 C CD . ARG A 1 123 ? 18.870 -9.065 7.013 1.00 0.00 ? ? ? ? ? 123 ARG A CD 17 ATOM 38644 N NE . ARG A 1 123 ? 20.054 -9.924 7.237 1.00 0.00 ? ? ? ? ? 123 ARG A NE 17 ATOM 38645 C CZ . ARG A 1 123 ? 21.313 -9.468 7.297 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 17 ATOM 38646 N NH1 . ARG A 1 123 ? 21.559 -8.160 7.151 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 17 ATOM 38647 N NH2 . ARG A 1 123 ? 22.325 -10.322 7.504 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 17 ATOM 38648 H H . ARG A 1 123 ? 17.650 -10.584 5.741 1.00 0.00 ? ? ? ? ? 123 ARG A H 17 ATOM 38649 H HA . ARG A 1 123 ? 15.481 -9.074 4.743 1.00 0.00 ? ? ? ? ? 123 ARG A HA 17 ATOM 38650 H HB2 . ARG A 1 123 ? 17.465 -7.318 4.490 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 17 ATOM 38651 H HB3 . ARG A 1 123 ? 16.899 -7.772 6.085 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 17 ATOM 38652 H HG2 . ARG A 1 123 ? 19.038 -9.513 4.910 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 17 ATOM 38653 H HG3 . ARG A 1 123 ? 19.524 -7.883 5.331 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 17 ATOM 38654 H HD2 . ARG A 1 123 ? 18.932 -8.176 7.641 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 17 ATOM 38655 H HD3 . ARG A 1 123 ? 17.964 -9.597 7.304 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 17 ATOM 38656 H HE . ARG A 1 123 ? 19.906 -10.907 7.350 1.00 0.00 ? ? ? ? ? 123 ARG A HE 17 ATOM 38657 H HH11 . ARG A 1 123 ? 20.803 -7.523 6.997 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 17 ATOM 38658 H HH12 . ARG A 1 123 ? 22.498 -7.819 7.195 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 17 ATOM 38659 H HH21 . ARG A 1 123 ? 22.141 -11.299 7.613 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 17 ATOM 38660 H HH22 . ARG A 1 123 ? 23.265 -9.981 7.548 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 17 ATOM 38661 N N . ASN A 1 124 ? 17.224 -10.559 2.655 1.00 0.00 ? ? ? ? ? 124 ASN A N 17 ATOM 38662 C CA . ASN A 1 124 ? 17.547 -10.795 1.258 1.00 0.00 ? ? ? ? ? 124 ASN A CA 17 ATOM 38663 C C . ASN A 1 124 ? 16.361 -11.478 0.574 1.00 0.00 ? ? ? ? ? 124 ASN A C 17 ATOM 38664 O O . ASN A 1 124 ? 16.219 -11.408 -0.646 1.00 0.00 ? ? ? ? ? 124 ASN A O 17 ATOM 38665 C CB . ASN A 1 124 ? 18.763 -11.713 1.122 1.00 0.00 ? ? ? ? ? 124 ASN A CB 17 ATOM 38666 C CG . ASN A 1 124 ? 19.924 -10.987 0.438 1.00 0.00 ? ? ? ? ? 124 ASN A CG 17 ATOM 38667 O OD1 . ASN A 1 124 ? 19.843 -10.573 -0.707 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 17 ATOM 38668 N ND2 . ASN A 1 124 ? 21.005 -10.857 1.201 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 17 ATOM 38669 H H . ASN A 1 124 ? 17.311 -11.358 3.250 1.00 0.00 ? ? ? ? ? 124 ASN A H 17 ATOM 38670 H HA . ASN A 1 124 ? 17.758 -9.810 0.842 1.00 0.00 ? ? ? ? ? 124 ASN A HA 17 ATOM 38671 H HB2 . ASN A 1 124 ? 19.076 -12.058 2.107 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 17 ATOM 38672 H HB3 . ASN A 1 124 ? 18.493 -12.598 0.545 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 17 ATOM 38673 H HD21 . ASN A 1 124 ? 21.006 -11.220 2.133 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 17 ATOM 38674 H HD22 . ASN A 1 124 ? 21.817 -10.396 0.843 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 17 ATOM 38675 N N . LYS A 1 125 ? 15.539 -12.122 1.389 1.00 0.00 ? ? ? ? ? 125 LYS A N 17 ATOM 38676 C CA . LYS A 1 125 ? 14.369 -12.816 0.878 1.00 0.00 ? ? ? ? ? 125 LYS A CA 17 ATOM 38677 C C . LYS A 1 125 ? 13.123 -11.969 1.141 1.00 0.00 ? ? ? ? ? 125 LYS A C 17 ATOM 38678 O O . LYS A 1 125 ? 12.168 -12.006 0.367 1.00 0.00 ? ? ? ? ? 125 LYS A O 17 ATOM 38679 C CB . LYS A 1 125 ? 14.288 -14.229 1.460 1.00 0.00 ? ? ? ? ? 125 LYS A CB 17 ATOM 38680 C CG . LYS A 1 125 ? 15.650 -14.924 1.406 1.00 0.00 ? ? ? ? ? 125 LYS A CG 17 ATOM 38681 C CD . LYS A 1 125 ? 15.814 -15.709 0.104 1.00 0.00 ? ? ? ? ? 125 LYS A CD 17 ATOM 38682 C CE . LYS A 1 125 ? 16.765 -16.893 0.293 1.00 0.00 ? ? ? ? ? 125 LYS A CE 17 ATOM 38683 N NZ . LYS A 1 125 ? 16.870 -17.678 -0.956 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 17 ATOM 38684 H H . LYS A 1 125 ? 15.661 -12.174 2.380 1.00 0.00 ? ? ? ? ? 125 LYS A H 17 ATOM 38685 H HA . LYS A 1 125 ? 14.496 -12.919 -0.200 1.00 0.00 ? ? ? ? ? 125 LYS A HA 17 ATOM 38686 H HB2 . LYS A 1 125 ? 13.940 -14.182 2.492 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 17 ATOM 38687 H HB3 . LYS A 1 125 ? 13.555 -14.814 0.904 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 17 ATOM 38688 H HG2 . LYS A 1 125 ? 16.444 -14.182 1.490 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 17 ATOM 38689 H HG3 . LYS A 1 125 ? 15.752 -15.597 2.257 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 17 ATOM 38690 H HD2 . LYS A 1 125 ? 14.842 -16.070 -0.232 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 17 ATOM 38691 H HD3 . LYS A 1 125 ? 16.197 -15.052 -0.676 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 17 ATOM 38692 H HE2 . LYS A 1 125 ? 17.750 -16.531 0.587 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 17 ATOM 38693 H HE3 . LYS A 1 125 ? 16.406 -17.530 1.101 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 17 ATOM 38694 H HZ1 . LYS A 1 125 ? 16.597 -17.109 -1.732 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 17 ATOM 38695 H HZ2 . LYS A 1 125 ? 17.815 -17.981 -1.081 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 17 ATOM 38696 H HZ3 . LYS A 1 125 ? 16.269 -18.476 -0.900 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 17 ATOM 38697 N N . VAL A 1 126 ? 13.172 -11.227 2.238 1.00 0.00 ? ? ? ? ? 126 VAL A N 17 ATOM 38698 C CA . VAL A 1 126 ? 12.058 -10.372 2.613 1.00 0.00 ? ? ? ? ? 126 VAL A CA 17 ATOM 38699 C C . VAL A 1 126 ? 11.970 -9.198 1.637 1.00 0.00 ? ? ? ? ? 126 VAL A C 17 ATOM 38700 O O . VAL A 1 126 ? 12.824 -8.312 1.647 1.00 0.00 ? ? ? ? ? 126 VAL A O 17 ATOM 38701 C CB . VAL A 1 126 ? 12.207 -9.929 4.070 1.00 0.00 ? ? ? ? ? 126 VAL A CB 17 ATOM 38702 C CG1 . VAL A 1 126 ? 11.006 -9.091 4.513 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 17 ATOM 38703 C CG2 . VAL A 1 126 ? 12.406 -11.133 4.992 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 17 ATOM 38704 H H . VAL A 1 126 ? 13.952 -11.203 2.862 1.00 0.00 ? ? ? ? ? 126 VAL A H 17 ATOM 38705 H HA . VAL A 1 126 ? 11.147 -10.965 2.532 1.00 0.00 ? ? ? ? ? 126 VAL A HA 17 ATOM 38706 H HB . VAL A 1 126 ? 13.097 -9.303 4.141 1.00 0.00 ? ? ? ? ? 126 VAL A HB 17 ATOM 38707 H HG11 . VAL A 1 126 ? 10.244 -9.109 3.735 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 17 ATOM 38708 H HG12 . VAL A 1 126 ? 10.595 -9.505 5.434 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 17 ATOM 38709 H HG13 . VAL A 1 126 ? 11.325 -8.063 4.687 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 17 ATOM 38710 H HG21 . VAL A 1 126 ? 11.459 -11.386 5.469 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 17 ATOM 38711 H HG22 . VAL A 1 126 ? 12.757 -11.984 4.408 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 17 ATOM 38712 H HG23 . VAL A 1 126 ? 13.144 -10.888 5.756 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 17 ATOM 38713 N N . MET A 1 127 ? 10.931 -9.228 0.816 1.00 0.00 ? ? ? ? ? 127 MET A N 17 ATOM 38714 C CA . MET A 1 127 ? 10.721 -8.177 -0.165 1.00 0.00 ? ? ? ? ? 127 MET A CA 17 ATOM 38715 C C . MET A 1 127 ? 10.089 -6.943 0.481 1.00 0.00 ? ? ? ? ? 127 MET A C 17 ATOM 38716 O O . MET A 1 127 ? 8.972 -7.008 0.992 1.00 0.00 ? ? ? ? ? 127 MET A O 17 ATOM 38717 C CB . MET A 1 127 ? 9.808 -8.694 -1.279 1.00 0.00 ? ? ? ? ? 127 MET A CB 17 ATOM 38718 C CG . MET A 1 127 ? 9.592 -7.624 -2.351 1.00 0.00 ? ? ? ? ? 127 MET A CG 17 ATOM 38719 S SD . MET A 1 127 ? 8.261 -8.107 -3.437 1.00 0.00 ? ? ? ? ? 127 MET A SD 17 ATOM 38720 C CE . MET A 1 127 ? 6.876 -7.392 -2.567 1.00 0.00 ? ? ? ? ? 127 MET A CE 17 ATOM 38721 H H . MET A 1 127 ? 10.241 -9.953 0.814 1.00 0.00 ? ? ? ? ? 127 MET A H 17 ATOM 38722 H HA . MET A 1 127 ? 11.712 -7.930 -0.546 1.00 0.00 ? ? ? ? ? 127 MET A HA 17 ATOM 38723 H HB2 . MET A 1 127 ? 10.248 -9.583 -1.731 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 17 ATOM 38724 H HB3 . MET A 1 127 ? 8.848 -8.992 -0.859 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 17 ATOM 38725 H HG2 . MET A 1 127 ? 9.361 -6.668 -1.881 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 17 ATOM 38726 H HG3 . MET A 1 127 ? 10.508 -7.482 -2.926 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 17 ATOM 38727 H HE1 . MET A 1 127 ? 7.226 -6.575 -1.935 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 17 ATOM 38728 H HE2 . MET A 1 127 ? 6.152 -7.011 -3.287 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 17 ATOM 38729 H HE3 . MET A 1 127 ? 6.404 -8.154 -1.946 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 17 ATOM 38730 N N . GLU A 1 128 ? 10.831 -5.846 0.437 1.00 0.00 ? ? ? ? ? 128 GLU A N 17 ATOM 38731 C CA . GLU A 1 128 ? 10.358 -4.598 1.012 1.00 0.00 ? ? ? ? ? 128 GLU A CA 17 ATOM 38732 C C . GLU A 1 128 ? 9.949 -3.625 -0.095 1.00 0.00 ? ? ? ? ? 128 GLU A C 17 ATOM 38733 O O . GLU A 1 128 ? 10.746 -3.316 -0.980 1.00 0.00 ? ? ? ? ? 128 GLU A O 17 ATOM 38734 C CB . GLU A 1 128 ? 11.418 -3.978 1.924 1.00 0.00 ? ? ? ? ? 128 GLU A CB 17 ATOM 38735 C CG . GLU A 1 128 ? 11.407 -4.636 3.305 1.00 0.00 ? ? ? ? ? 128 GLU A CG 17 ATOM 38736 C CD . GLU A 1 128 ? 12.788 -4.558 3.960 1.00 0.00 ? ? ? ? ? 128 GLU A CD 17 ATOM 38737 O OE1 . GLU A 1 128 ? 12.820 -4.368 5.195 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 17 ATOM 38738 O OE2 . GLU A 1 128 ? 13.780 -4.691 3.211 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 17 ATOM 38739 H H . GLU A 1 128 ? 11.739 -5.801 0.019 1.00 0.00 ? ? ? ? ? 128 GLU A H 17 ATOM 38740 H HA . GLU A 1 128 ? 9.486 -4.867 1.609 1.00 0.00 ? ? ? ? ? 128 GLU A HA 17 ATOM 38741 H HB2 . GLU A 1 128 ? 12.403 -4.090 1.471 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 17 ATOM 38742 H HB3 . GLU A 1 128 ? 11.234 -2.908 2.025 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 17 ATOM 38743 H HG2 . GLU A 1 128 ? 10.671 -4.144 3.940 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 17 ATOM 38744 H HG3 . GLU A 1 128 ? 11.103 -5.678 3.212 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 17 ATOM 38745 N N . HIS A 1 129 ? 8.708 -3.170 -0.010 1.00 0.00 ? ? ? ? ? 129 HIS A N 17 ATOM 38746 C CA . HIS A 1 129 ? 8.183 -2.238 -0.994 1.00 0.00 ? ? ? ? ? 129 HIS A CA 17 ATOM 38747 C C . HIS A 1 129 ? 7.803 -0.925 -0.306 1.00 0.00 ? ? ? ? ? 129 HIS A C 17 ATOM 38748 O O . HIS A 1 129 ? 6.935 -0.906 0.565 1.00 0.00 ? ? ? ? ? 129 HIS A O 17 ATOM 38749 C CB . HIS A 1 129 ? 7.019 -2.861 -1.767 1.00 0.00 ? ? ? ? ? 129 HIS A CB 17 ATOM 38750 C CG . HIS A 1 129 ? 6.737 -2.198 -3.094 1.00 0.00 ? ? ? ? ? 129 HIS A CG 17 ATOM 38751 N ND1 . HIS A 1 129 ? 7.667 -2.144 -4.118 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 17 ATOM 38752 C CD2 . HIS A 1 129 ? 5.621 -1.562 -3.553 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 17 ATOM 38753 C CE1 . HIS A 1 129 ? 7.124 -1.501 -5.142 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 17 ATOM 38754 N NE2 . HIS A 1 129 ? 5.856 -1.141 -4.789 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 17 ATOM 38755 H H . HIS A 1 129 ? 8.066 -3.426 0.712 1.00 0.00 ? ? ? ? ? 129 HIS A H 17 ATOM 38756 H HA . HIS A 1 129 ? 8.989 -2.046 -1.704 1.00 0.00 ? ? ? ? ? 129 HIS A HA 17 ATOM 38757 H HB2 . HIS A 1 129 ? 7.234 -3.916 -1.939 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 17 ATOM 38758 H HB3 . HIS A 1 129 ? 6.122 -2.815 -1.151 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 17 ATOM 38759 H HD1 . HIS A 1 129 ? 8.591 -2.525 -4.090 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 17 ATOM 38760 H HD2 . HIS A 1 129 ? 4.693 -1.423 -2.998 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 17 ATOM 38761 H HE1 . HIS A 1 129 ? 7.606 -1.297 -6.098 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 17 ATOM 38762 N N . ARG A 1 130 ? 8.471 0.140 -0.724 1.00 0.00 ? ? ? ? ? 130 ARG A N 17 ATOM 38763 C CA . ARG A 1 130 ? 8.213 1.453 -0.159 1.00 0.00 ? ? ? ? ? 130 ARG A CA 17 ATOM 38764 C C . ARG A 1 130 ? 7.219 2.221 -1.032 1.00 0.00 ? ? ? ? ? 130 ARG A C 17 ATOM 38765 O O . ARG A 1 130 ? 7.391 2.307 -2.247 1.00 0.00 ? ? ? ? ? 130 ARG A O 17 ATOM 38766 C CB . ARG A 1 130 ? 9.506 2.264 -0.037 1.00 0.00 ? ? ? ? ? 130 ARG A CB 17 ATOM 38767 C CG . ARG A 1 130 ? 10.156 2.056 1.332 1.00 0.00 ? ? ? ? ? 130 ARG A CG 17 ATOM 38768 C CD . ARG A 1 130 ? 11.419 1.200 1.214 1.00 0.00 ? ? ? ? ? 130 ARG A CD 17 ATOM 38769 N NE . ARG A 1 130 ? 12.513 1.800 2.010 1.00 0.00 ? ? ? ? ? 130 ARG A NE 17 ATOM 38770 C CZ . ARG A 1 130 ? 13.720 1.240 2.170 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 17 ATOM 38771 N NH1 . ARG A 1 130 ? 13.996 0.065 1.590 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 17 ATOM 38772 N NH2 . ARG A 1 130 ? 14.652 1.857 2.910 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 17 ATOM 38773 H H . ARG A 1 130 ? 9.175 0.116 -1.433 1.00 0.00 ? ? ? ? ? 130 ARG A H 17 ATOM 38774 H HA . ARG A 1 130 ? 7.797 1.256 0.829 1.00 0.00 ? ? ? ? ? 130 ARG A HA 17 ATOM 38775 H HB2 . ARG A 1 130 ? 10.200 1.967 -0.823 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 17 ATOM 38776 H HB3 . ARG A 1 130 ? 9.291 3.322 -0.185 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 17 ATOM 38777 H HG2 . ARG A 1 130 ? 10.407 3.022 1.770 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 17 ATOM 38778 H HG3 . ARG A 1 130 ? 9.448 1.574 2.006 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 17 ATOM 38779 H HD2 . ARG A 1 130 ? 11.216 0.188 1.565 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 17 ATOM 38780 H HD3 . ARG A 1 130 ? 11.719 1.121 0.169 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 17 ATOM 38781 H HE . ARG A 1 130 ? 12.341 2.678 2.457 1.00 0.00 ? ? ? ? ? 130 ARG A HE 17 ATOM 38782 H HH11 . ARG A 1 130 ? 13.300 -0.396 1.038 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 17 ATOM 38783 H HH12 . ARG A 1 130 ? 14.897 -0.353 1.709 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 17 ATOM 38784 H HH21 . ARG A 1 130 ? 14.446 2.735 3.343 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 17 ATOM 38785 H HH22 . ARG A 1 130 ? 15.553 1.440 3.029 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 17 ATOM 38786 N N . LEU A 1 131 ? 6.200 2.760 -0.379 1.00 0.00 ? ? ? ? ? 131 LEU A N 17 ATOM 38787 C CA . LEU A 1 131 ? 5.178 3.518 -1.080 1.00 0.00 ? ? ? ? ? 131 LEU A CA 17 ATOM 38788 C C . LEU A 1 131 ? 5.431 5.014 -0.880 1.00 0.00 ? ? ? ? ? 131 LEU A C 17 ATOM 38789 O O . LEU A 1 131 ? 6.221 5.404 -0.022 1.00 0.00 ? ? ? ? ? 131 LEU A O 17 ATOM 38790 C CB . LEU A 1 131 ? 3.783 3.067 -0.644 1.00 0.00 ? ? ? ? ? 131 LEU A CB 17 ATOM 38791 C CG . LEU A 1 131 ? 3.046 2.137 -1.611 1.00 0.00 ? ? ? ? ? 131 LEU A CG 17 ATOM 38792 C CD1 . LEU A 1 131 ? 2.000 1.298 -0.875 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 17 ATOM 38793 C CD2 . LEU A 1 131 ? 2.435 2.925 -2.771 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 17 ATOM 38794 H H . LEU A 1 131 ? 6.068 2.686 0.610 1.00 0.00 ? ? ? ? ? 131 LEU A H 17 ATOM 38795 H HA . LEU A 1 131 ? 5.273 3.291 -2.142 1.00 0.00 ? ? ? ? ? 131 LEU A HA 17 ATOM 38796 H HB2 . LEU A 1 131 ? 3.869 2.562 0.318 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 17 ATOM 38797 H HB3 . LEU A 1 131 ? 3.169 3.953 -0.485 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 17 ATOM 38798 H HG . LEU A 1 131 ? 3.771 1.445 -2.039 1.00 0.00 ? ? ? ? ? 131 LEU A HG 17 ATOM 38799 H HD11 . LEU A 1 131 ? 1.962 1.601 0.172 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 17 ATOM 38800 H HD12 . LEU A 1 131 ? 1.023 1.450 -1.333 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 17 ATOM 38801 H HD13 . LEU A 1 131 ? 2.270 0.243 -0.938 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 17 ATOM 38802 H HD21 . LEU A 1 131 ? 1.682 3.614 -2.386 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 17 ATOM 38803 H HD22 . LEU A 1 131 ? 3.217 3.489 -3.279 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 17 ATOM 38804 H HD23 . LEU A 1 131 ? 1.969 2.235 -3.474 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 17 ATOM 38805 N N . ARG A 1 132 ? 4.744 5.810 -1.686 1.00 0.00 ? ? ? ? ? 132 ARG A N 17 ATOM 38806 C CA . ARG A 1 132 ? 4.884 7.254 -1.609 1.00 0.00 ? ? ? ? ? 132 ARG A CA 17 ATOM 38807 C C . ARG A 1 132 ? 3.507 7.920 -1.575 1.00 0.00 ? ? ? ? ? 132 ARG A C 17 ATOM 38808 O O . ARG A 1 132 ? 2.517 7.329 -2.003 1.00 0.00 ? ? ? ? ? 132 ARG A O 17 ATOM 38809 C CB . ARG A 1 132 ? 5.676 7.796 -2.801 1.00 0.00 ? ? ? ? ? 132 ARG A CB 17 ATOM 38810 C CG . ARG A 1 132 ? 4.995 7.432 -4.122 1.00 0.00 ? ? ? ? ? 132 ARG A CG 17 ATOM 38811 C CD . ARG A 1 132 ? 4.632 8.688 -4.917 1.00 0.00 ? ? ? ? ? 132 ARG A CD 17 ATOM 38812 N NE . ARG A 1 132 ? 5.567 8.856 -6.052 1.00 0.00 ? ? ? ? ? 132 ARG A NE 17 ATOM 38813 C CZ . ARG A 1 132 ? 5.729 10.002 -6.727 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 17 ATOM 38814 N NH1 . ARG A 1 132 ? 5.020 11.087 -6.387 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 17 ATOM 38815 N NH2 . ARG A 1 132 ? 6.600 10.063 -7.744 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 17 ATOM 38816 H H . ARG A 1 132 ? 4.103 5.485 -2.381 1.00 0.00 ? ? ? ? ? 132 ARG A H 17 ATOM 38817 H HA . ARG A 1 132 ? 5.429 7.432 -0.682 1.00 0.00 ? ? ? ? ? 132 ARG A HA 17 ATOM 38818 H HB2 . ARG A 1 132 ? 5.765 8.879 -2.721 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 17 ATOM 38819 H HB3 . ARG A 1 132 ? 6.687 7.390 -2.785 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 17 ATOM 38820 H HG2 . ARG A 1 132 ? 5.657 6.801 -4.715 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 17 ATOM 38821 H HG3 . ARG A 1 132 ? 4.095 6.850 -3.923 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 17 ATOM 38822 H HD2 . ARG A 1 132 ? 3.609 8.612 -5.285 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 17 ATOM 38823 H HD3 . ARG A 1 132 ? 4.673 9.563 -4.268 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 17 ATOM 38824 H HE . ARG A 1 132 ? 6.111 8.066 -6.332 1.00 0.00 ? ? ? ? ? 132 ARG A HE 17 ATOM 38825 H HH11 . ARG A 1 132 ? 4.370 11.042 -5.628 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 17 ATOM 38826 H HH12 . ARG A 1 132 ? 5.141 11.942 -6.891 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 17 ATOM 38827 H HH21 . ARG A 1 132 ? 7.129 9.253 -7.998 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 17 ATOM 38828 H HH22 . ARG A 1 132 ? 6.721 10.918 -8.248 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 17 ATOM 38829 N N . CYS A 1 133 ? 3.488 9.142 -1.062 1.00 0.00 ? ? ? ? ? 133 CYS A N 17 ATOM 38830 C CA . CYS A 1 133 ? 2.249 9.894 -0.966 1.00 0.00 ? ? ? ? ? 133 CYS A CA 17 ATOM 38831 C C . CYS A 1 133 ? 2.005 10.589 -2.307 1.00 0.00 ? ? ? ? ? 133 CYS A C 17 ATOM 38832 O O . CYS A 1 133 ? 2.949 11.014 -2.971 1.00 0.00 ? ? ? ? ? 133 CYS A O 17 ATOM 38833 C CB . CYS A 1 133 ? 2.280 10.890 0.196 1.00 0.00 ? ? ? ? ? 133 CYS A CB 17 ATOM 38834 S SG . CYS A 1 133 ? 2.614 10.010 1.765 1.00 0.00 ? ? ? ? ? 133 CYS A SG 17 ATOM 38835 H H . CYS A 1 133 ? 4.298 9.615 -0.716 1.00 0.00 ? ? ? ? ? 133 CYS A H 17 ATOM 38836 H HA . CYS A 1 133 ? 1.460 9.173 -0.755 1.00 0.00 ? ? ? ? ? 133 CYS A HA 17 ATOM 38837 H HB2 . CYS A 1 133 ? 3.049 11.642 0.020 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 17 ATOM 38838 H HB3 . CYS A 1 133 ? 1.327 11.416 0.260 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 17 ATOM 38839 H HG . CYS A 1 133 ? 2.717 11.102 2.517 1.00 0.00 ? ? ? ? ? 133 CYS A HG 17 ATOM 38840 N N . HIS A 1 134 ? 0.732 10.684 -2.665 1.00 0.00 ? ? ? ? ? 134 HIS A N 17 ATOM 38841 C CA . HIS A 1 134 ? 0.352 11.321 -3.914 1.00 0.00 ? ? ? ? ? 134 HIS A CA 17 ATOM 38842 C C . HIS A 1 134 ? 0.254 12.834 -3.711 1.00 0.00 ? ? ? ? ? 134 HIS A C 17 ATOM 38843 O O . HIS A 1 134 ? -0.741 13.451 -4.085 1.00 0.00 ? ? ? ? ? 134 HIS A O 17 ATOM 38844 C CB . HIS A 1 134 ? -0.940 10.712 -4.462 1.00 0.00 ? ? ? ? ? 134 HIS A CB 17 ATOM 38845 C CG . HIS A 1 134 ? -1.135 10.918 -5.946 1.00 0.00 ? ? ? ? ? 134 HIS A CG 17 ATOM 38846 N ND1 . HIS A 1 134 ? -1.235 12.173 -6.521 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 17 ATOM 38847 C CD2 . HIS A 1 134 ? -1.247 10.018 -6.964 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 17 ATOM 38848 C CE1 . HIS A 1 134 ? -1.400 12.023 -7.827 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 17 ATOM 38849 N NE2 . HIS A 1 134 ? -1.408 10.686 -8.099 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 17 ATOM 38850 H H . HIS A 1 134 ? -0.030 10.337 -2.118 1.00 0.00 ? ? ? ? ? 134 HIS A H 17 ATOM 38851 H HA . HIS A 1 134 ? 1.148 11.109 -4.628 1.00 0.00 ? ? ? ? ? 134 HIS A HA 17 ATOM 38852 H HB2 . HIS A 1 134 ? -0.944 9.642 -4.251 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 17 ATOM 38853 H HB3 . HIS A 1 134 ? -1.788 11.145 -3.931 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 17 ATOM 38854 H HD1 . HIS A 1 134 ? -1.190 13.045 -6.034 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 17 ATOM 38855 H HD2 . HIS A 1 134 ? -1.211 8.933 -6.862 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 17 ATOM 38856 H HE1 . HIS A 1 134 ? -1.510 12.826 -8.556 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 17 ATOM 38857 N N . THR A 1 135 ? 1.302 13.388 -3.118 1.00 0.00 ? ? ? ? ? 135 THR A N 17 ATOM 38858 C CA . THR A 1 135 ? 1.347 14.817 -2.860 1.00 0.00 ? ? ? ? ? 135 THR A CA 17 ATOM 38859 C C . THR A 1 135 ? 1.600 15.585 -4.158 1.00 0.00 ? ? ? ? ? 135 THR A C 17 ATOM 38860 O O . THR A 1 135 ? 1.662 14.991 -5.234 1.00 0.00 ? ? ? ? ? 135 THR A O 17 ATOM 38861 C CB . THR A 1 135 ? 2.408 15.071 -1.788 1.00 0.00 ? ? ? ? ? 135 THR A CB 17 ATOM 38862 O OG1 . THR A 1 135 ? 3.499 14.240 -2.175 1.00 0.00 ? ? ? ? ? 135 THR A OG1 17 ATOM 38863 C CG2 . THR A 1 135 ? 1.997 14.530 -0.417 1.00 0.00 ? ? ? ? ? 135 THR A CG2 17 ATOM 38864 H H . THR A 1 135 ? 2.108 12.878 -2.816 1.00 0.00 ? ? ? ? ? 135 THR A H 17 ATOM 38865 H HA . THR A 1 135 ? 0.372 15.130 -2.488 1.00 0.00 ? ? ? ? ? 135 THR A HA 17 ATOM 38866 H HB . THR A 1 135 ? 2.657 16.130 -1.729 1.00 0.00 ? ? ? ? ? 135 THR A HB 17 ATOM 38867 H HG1 . THR A 1 135 ? 4.095 14.731 -2.811 1.00 0.00 ? ? ? ? ? 135 THR A HG1 17 ATOM 38868 H HG21 . THR A 1 135 ? 2.859 14.071 0.067 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 17 ATOM 38869 H HG22 . THR A 1 135 ? 1.627 15.349 0.201 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 17 ATOM 38870 H HG23 . THR A 1 135 ? 1.211 13.785 -0.541 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 17 ATOM 38871 N N . VAL A 1 136 ? 1.738 16.895 -4.016 1.00 0.00 ? ? ? ? ? 136 VAL A N 17 ATOM 38872 C CA . VAL A 1 136 ? 1.982 17.751 -5.164 1.00 0.00 ? ? ? ? ? 136 VAL A CA 17 ATOM 38873 C C . VAL A 1 136 ? 2.238 19.181 -4.684 1.00 0.00 ? ? ? ? ? 136 VAL A C 17 ATOM 38874 O O . VAL A 1 136 ? 1.511 20.103 -5.052 1.00 0.00 ? ? ? ? ? 136 VAL A O 17 ATOM 38875 C CB . VAL A 1 136 ? 0.816 17.651 -6.149 1.00 0.00 ? ? ? ? ? 136 VAL A CB 17 ATOM 38876 C CG1 . VAL A 1 136 ? -0.442 18.310 -5.579 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 17 ATOM 38877 C CG2 . VAL A 1 136 ? 1.187 18.259 -7.503 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 17 ATOM 38878 H H . VAL A 1 136 ? 1.686 17.371 -3.138 1.00 0.00 ? ? ? ? ? 136 VAL A H 17 ATOM 38879 H HA . VAL A 1 136 ? 2.878 17.384 -5.664 1.00 0.00 ? ? ? ? ? 136 VAL A HA 17 ATOM 38880 H HB . VAL A 1 136 ? 0.599 16.595 -6.305 1.00 0.00 ? ? ? ? ? 136 VAL A HB 17 ATOM 38881 H HG11 . VAL A 1 136 ? -0.755 19.124 -6.233 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 17 ATOM 38882 H HG12 . VAL A 1 136 ? -1.240 17.571 -5.510 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 17 ATOM 38883 H HG13 . VAL A 1 136 ? -0.226 18.705 -4.586 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 17 ATOM 38884 H HG21 . VAL A 1 136 ? 0.429 17.995 -8.241 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 17 ATOM 38885 H HG22 . VAL A 1 136 ? 1.242 19.344 -7.411 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 17 ATOM 38886 H HG23 . VAL A 1 136 ? 2.155 17.873 -7.822 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 17 ATOM 38887 N N . GLU A 1 137 ? 3.273 19.322 -3.869 1.00 0.00 ? ? ? ? ? 137 GLU A N 17 ATOM 38888 C CA . GLU A 1 137 ? 3.634 20.624 -3.335 1.00 0.00 ? ? ? ? ? 137 GLU A CA 17 ATOM 38889 C C . GLU A 1 137 ? 5.150 20.723 -3.156 1.00 0.00 ? ? ? ? ? 137 GLU A C 17 ATOM 38890 O O . GLU A 1 137 ? 5.651 20.668 -2.033 1.00 0.00 ? ? ? ? ? 137 GLU A O 17 ATOM 38891 C CB . GLU A 1 137 ? 2.907 20.895 -2.016 1.00 0.00 ? ? ? ? ? 137 GLU A CB 17 ATOM 38892 C CG . GLU A 1 137 ? 2.563 22.380 -1.876 1.00 0.00 ? ? ? ? ? 137 GLU A CG 17 ATOM 38893 C CD . GLU A 1 137 ? 1.086 22.569 -1.522 1.00 0.00 ? ? ? ? ? 137 GLU A CD 17 ATOM 38894 O OE1 . GLU A 1 137 ? 0.264 22.498 -2.461 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 17 ATOM 38895 O OE2 . GLU A 1 137 ? 0.813 22.780 -0.321 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 17 ATOM 38896 H H . GLU A 1 137 ? 3.859 18.567 -3.575 1.00 0.00 ? ? ? ? ? 137 GLU A H 17 ATOM 38897 H HA . GLU A 1 137 ? 3.302 21.345 -4.081 1.00 0.00 ? ? ? ? ? 137 GLU A HA 17 ATOM 38898 H HB2 . GLU A 1 137 ? 1.995 20.301 -1.970 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 17 ATOM 38899 H HB3 . GLU A 1 137 ? 3.533 20.583 -1.180 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 17 ATOM 38900 H HG2 . GLU A 1 137 ? 3.186 22.830 -1.103 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 17 ATOM 38901 H HG3 . GLU A 1 137 ? 2.787 22.898 -2.808 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 17 ATOM 38902 N N . SER A 1 138 ? 5.839 20.866 -4.278 1.00 0.00 ? ? ? ? ? 138 SER A N 17 ATOM 38903 C CA . SER A 1 138 ? 7.287 20.973 -4.260 1.00 0.00 ? ? ? ? ? 138 SER A CA 17 ATOM 38904 C C . SER A 1 138 ? 7.901 19.673 -3.735 1.00 0.00 ? ? ? ? ? 138 SER A C 17 ATOM 38905 O O . SER A 1 138 ? 7.245 18.916 -3.022 1.00 0.00 ? ? ? ? ? 138 SER A O 17 ATOM 38906 C CB . SER A 1 138 ? 7.741 22.157 -3.404 1.00 0.00 ? ? ? ? ? 138 SER A CB 17 ATOM 38907 O OG . SER A 1 138 ? 8.398 23.156 -4.181 1.00 0.00 ? ? ? ? ? 138 SER A OG 17 ATOM 38908 H H . SER A 1 138 ? 5.423 20.909 -5.187 1.00 0.00 ? ? ? ? ? 138 SER A H 17 ATOM 38909 H HA . SER A 1 138 ? 7.578 21.141 -5.297 1.00 0.00 ? ? ? ? ? 138 SER A HA 17 ATOM 38910 H HB2 . SER A 1 138 ? 6.877 22.596 -2.905 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 17 ATOM 38911 H HB3 . SER A 1 138 ? 8.415 21.804 -2.624 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 17 ATOM 38912 H HG . SER A 1 138 ? 9.088 22.734 -4.768 1.00 0.00 ? ? ? ? ? 138 SER A HG 17 ATOM 38913 N N . SER A 1 139 ? 9.154 19.455 -4.108 1.00 0.00 ? ? ? ? ? 139 SER A N 17 ATOM 38914 C CA . SER A 1 139 ? 9.863 18.260 -3.683 1.00 0.00 ? ? ? ? ? 139 SER A CA 17 ATOM 38915 C C . SER A 1 139 ? 11.321 18.326 -4.143 1.00 0.00 ? ? ? ? ? 139 SER A C 17 ATOM 38916 O O . SER A 1 139 ? 11.602 18.269 -5.339 1.00 0.00 ? ? ? ? ? 139 SER A O 17 ATOM 38917 C CB . SER A 1 139 ? 9.192 16.998 -4.228 1.00 0.00 ? ? ? ? ? 139 SER A CB 17 ATOM 38918 O OG . SER A 1 139 ? 9.588 15.831 -3.512 1.00 0.00 ? ? ? ? ? 139 SER A OG 17 ATOM 38919 H H . SER A 1 139 ? 9.681 20.076 -4.688 1.00 0.00 ? ? ? ? ? 139 SER A H 17 ATOM 38920 H HA . SER A 1 139 ? 9.805 18.261 -2.595 1.00 0.00 ? ? ? ? ? 139 SER A HA 17 ATOM 38921 H HB2 . SER A 1 139 ? 8.109 17.109 -4.169 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 17 ATOM 38922 H HB3 . SER A 1 139 ? 9.443 16.879 -5.282 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 17 ATOM 38923 H HG . SER A 1 139 ? 10.579 15.830 -3.382 1.00 0.00 ? ? ? ? ? 139 SER A HG 17 ATOM 38924 N N . LYS A 1 140 ? 12.211 18.446 -3.169 1.00 0.00 ? ? ? ? ? 140 LYS A N 17 ATOM 38925 C CA . LYS A 1 140 ? 13.633 18.520 -3.459 1.00 0.00 ? ? ? ? ? 140 LYS A CA 17 ATOM 38926 C C . LYS A 1 140 ? 14.422 18.018 -2.248 1.00 0.00 ? ? ? ? ? 140 LYS A C 17 ATOM 38927 O O . LYS A 1 140 ? 14.290 18.555 -1.150 1.00 0.00 ? ? ? ? ? 140 LYS A O 17 ATOM 38928 C CB . LYS A 1 140 ? 14.016 19.934 -3.899 1.00 0.00 ? ? ? ? ? 140 LYS A CB 17 ATOM 38929 C CG . LYS A 1 140 ? 14.762 19.909 -5.235 1.00 0.00 ? ? ? ? ? 140 LYS A CG 17 ATOM 38930 C CD . LYS A 1 140 ? 15.958 20.863 -5.213 1.00 0.00 ? ? ? ? ? 140 LYS A CD 17 ATOM 38931 C CE . LYS A 1 140 ? 17.272 20.100 -5.391 1.00 0.00 ? ? ? ? ? 140 LYS A CE 17 ATOM 38932 N NZ . LYS A 1 140 ? 17.645 20.036 -6.822 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 17 ATOM 38933 H H . LYS A 1 140 ? 11.974 18.492 -2.198 1.00 0.00 ? ? ? ? ? 140 LYS A H 17 ATOM 38934 H HA . LYS A 1 140 ? 13.830 17.856 -4.300 1.00 0.00 ? ? ? ? ? 140 LYS A HA 17 ATOM 38935 H HB2 . LYS A 1 140 ? 13.119 20.547 -3.991 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 17 ATOM 38936 H HB3 . LYS A 1 140 ? 14.642 20.399 -3.138 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 17 ATOM 38937 H HG2 . LYS A 1 140 ? 15.104 18.896 -5.445 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 17 ATOM 38938 H HG3 . LYS A 1 140 ? 14.083 20.190 -6.040 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 17 ATOM 38939 H HD2 . LYS A 1 140 ? 15.853 21.602 -6.007 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 17 ATOM 38940 H HD3 . LYS A 1 140 ? 15.975 21.409 -4.270 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 17 ATOM 38941 H HE2 . LYS A 1 140 ? 18.063 20.589 -4.824 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 17 ATOM 38942 H HE3 . LYS A 1 140 ? 17.170 19.091 -4.990 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 17 ATOM 38943 H HZ1 . LYS A 1 140 ? 18.618 20.245 -6.922 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 17 ATOM 38944 H HZ2 . LYS A 1 140 ? 17.464 19.117 -7.173 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 17 ATOM 38945 H HZ3 . LYS A 1 140 ? 17.106 20.702 -7.337 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 17 ATOM 38946 N N . PRO A 1 141 ? 15.247 16.966 -2.497 1.00 0.00 ? ? ? ? ? 141 PRO A N 17 ATOM 38947 C CA . PRO A 1 141 ? 16.058 16.385 -1.440 1.00 0.00 ? ? ? ? ? 141 PRO A CA 17 ATOM 38948 C C . PRO A 1 141 ? 17.250 17.285 -1.106 1.00 0.00 ? ? ? ? ? 141 PRO A C 17 ATOM 38949 O O . PRO A 1 141 ? 17.397 18.364 -1.677 1.00 0.00 ? ? ? ? ? 141 PRO A O 17 ATOM 38950 C CB . PRO A 1 141 ? 16.474 15.021 -1.968 1.00 0.00 ? ? ? ? ? 141 PRO A CB 17 ATOM 38951 C CG . PRO A 1 141 ? 16.272 15.077 -3.473 1.00 0.00 ? ? ? ? ? 141 PRO A CG 17 ATOM 38952 C CD . PRO A 1 141 ? 15.429 16.304 -3.785 1.00 0.00 ? ? ? ? ? 141 PRO A CD 17 ATOM 38953 H HA . PRO A 1 141 ? 15.527 16.310 -0.596 1.00 0.00 ? ? ? ? ? 141 PRO A HA 17 ATOM 38954 H HB2 . PRO A 1 141 ? 17.513 14.807 -1.721 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 17 ATOM 38955 H HB3 . PRO A 1 141 ? 15.871 14.230 -1.522 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 17 ATOM 38956 H HG2 . PRO A 1 141 ? 17.232 15.134 -3.985 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 17 ATOM 38957 H HG3 . PRO A 1 141 ? 15.775 14.173 -3.826 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 17 ATOM 38958 H HD2 . PRO A 1 141 ? 15.930 16.957 -4.499 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 17 ATOM 38959 H HD3 . PRO A 1 141 ? 14.472 16.025 -4.226 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 17 ATOM 38960 N N . ASN A 1 142 ? 18.071 16.807 -0.182 1.00 0.00 ? ? ? ? ? 142 ASN A N 17 ATOM 38961 C CA . ASN A 1 142 ? 19.245 17.554 0.235 1.00 0.00 ? ? ? ? ? 142 ASN A CA 17 ATOM 38962 C C . ASN A 1 142 ? 20.336 16.577 0.676 1.00 0.00 ? ? ? ? ? 142 ASN A C 17 ATOM 38963 O O . ASN A 1 142 ? 20.039 15.475 1.135 1.00 0.00 ? ? ? ? ? 142 ASN A O 17 ATOM 38964 C CB . ASN A 1 142 ? 18.923 18.470 1.418 1.00 0.00 ? ? ? ? ? 142 ASN A CB 17 ATOM 38965 C CG . ASN A 1 142 ? 19.784 19.734 1.382 1.00 0.00 ? ? ? ? ? 142 ASN A CG 17 ATOM 38966 O OD1 . ASN A 1 142 ? 20.942 19.718 0.999 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 17 ATOM 38967 N ND2 . ASN A 1 142 ? 19.155 20.829 1.802 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 17 ATOM 38968 H H . ASN A 1 142 ? 17.944 15.928 0.278 1.00 0.00 ? ? ? ? ? 142 ASN A H 17 ATOM 38969 H HA . ASN A 1 142 ? 19.537 18.139 -0.637 1.00 0.00 ? ? ? ? ? 142 ASN A HA 17 ATOM 38970 H HB2 . ASN A 1 142 ? 17.868 18.743 1.394 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 17 ATOM 38971 H HB3 . ASN A 1 142 ? 19.093 17.936 2.352 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 17 ATOM 38972 H HD21 . ASN A 1 142 ? 18.203 20.774 2.104 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 17 ATOM 38973 H HD22 . ASN A 1 142 ? 19.635 21.706 1.816 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 17 ATOM 38974 N N . SER A 1 143 ? 21.576 17.017 0.523 1.00 0.00 ? ? ? ? ? 143 SER A N 17 ATOM 38975 C CA . SER A 1 143 ? 22.714 16.194 0.900 1.00 0.00 ? ? ? ? ? 143 SER A CA 17 ATOM 38976 C C . SER A 1 143 ? 22.765 14.940 0.026 1.00 0.00 ? ? ? ? ? 143 SER A C 17 ATOM 38977 O O . SER A 1 143 ? 21.737 14.315 -0.230 1.00 0.00 ? ? ? ? ? 143 SER A O 17 ATOM 38978 C CB . SER A 1 143 ? 22.648 15.809 2.379 1.00 0.00 ? ? ? ? ? 143 SER A CB 17 ATOM 38979 O OG . SER A 1 143 ? 23.767 16.302 3.110 1.00 0.00 ? ? ? ? ? 143 SER A OG 17 ATOM 38980 H H . SER A 1 143 ? 21.809 17.914 0.149 1.00 0.00 ? ? ? ? ? 143 SER A H 17 ATOM 38981 H HA . SER A 1 143 ? 23.591 16.818 0.727 1.00 0.00 ? ? ? ? ? 143 SER A HA 17 ATOM 38982 H HB2 . SER A 1 143 ? 21.729 16.201 2.816 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 17 ATOM 38983 H HB3 . SER A 1 143 ? 22.606 14.723 2.469 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 17 ATOM 38984 H HG . SER A 1 143 ? 23.478 17.037 3.724 1.00 0.00 ? ? ? ? ? 143 SER A HG 17 ATOM 38985 N N . LEU A 1 144 ? 23.972 14.608 -0.407 1.00 0.00 ? ? ? ? ? 144 LEU A N 17 ATOM 38986 C CA . LEU A 1 144 ? 24.171 13.439 -1.247 1.00 0.00 ? ? ? ? ? 144 LEU A CA 17 ATOM 38987 C C . LEU A 1 144 ? 25.661 13.289 -1.560 1.00 0.00 ? ? ? ? ? 144 LEU A C 17 ATOM 38988 O O . LEU A 1 144 ? 26.234 14.108 -2.277 1.00 0.00 ? ? ? ? ? 144 LEU A O 17 ATOM 38989 C CB . LEU A 1 144 ? 23.286 13.517 -2.492 1.00 0.00 ? ? ? ? ? 144 LEU A CB 17 ATOM 38990 C CG . LEU A 1 144 ? 22.530 12.238 -2.859 1.00 0.00 ? ? ? ? ? 144 LEU A CG 17 ATOM 38991 C CD1 . LEU A 1 144 ? 21.233 12.118 -2.056 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 17 ATOM 38992 C CD2 . LEU A 1 144 ? 22.280 12.162 -4.366 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 17 ATOM 38993 H H . LEU A 1 144 ? 24.804 15.122 -0.194 1.00 0.00 ? ? ? ? ? 144 LEU A H 17 ATOM 38994 H HA . LEU A 1 144 ? 23.849 12.568 -0.676 1.00 0.00 ? ? ? ? ? 144 LEU A HA 17 ATOM 38995 H HB2 . LEU A 1 144 ? 22.559 14.316 -2.347 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 17 ATOM 38996 H HB3 . LEU A 1 144 ? 23.909 13.803 -3.339 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 17 ATOM 38997 H HG . LEU A 1 144 ? 23.154 11.385 -2.593 1.00 0.00 ? ? ? ? ? 144 LEU A HG 17 ATOM 38998 H HD11 . LEU A 1 144 ? 20.542 12.902 -2.364 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 17 ATOM 38999 H HD12 . LEU A 1 144 ? 20.782 11.143 -2.239 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 17 ATOM 39000 H HD13 . LEU A 1 144 ? 21.453 12.223 -0.994 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 17 ATOM 39001 H HD21 . LEU A 1 144 ? 22.249 11.118 -4.677 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 17 ATOM 39002 H HD22 . LEU A 1 144 ? 21.329 12.640 -4.602 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 17 ATOM 39003 H HD23 . LEU A 1 144 ? 23.085 12.674 -4.894 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 17 ATOM 39004 N N . MET A 1 145 ? 26.247 12.237 -1.007 1.00 0.00 ? ? ? ? ? 145 MET A N 17 ATOM 39005 C CA . MET A 1 145 ? 27.659 11.969 -1.219 1.00 0.00 ? ? ? ? ? 145 MET A CA 17 ATOM 39006 C C . MET A 1 145 ? 28.086 10.684 -0.507 1.00 0.00 ? ? ? ? ? 145 MET A C 17 ATOM 39007 O O . MET A 1 145 ? 28.579 10.727 0.619 1.00 0.00 ? ? ? ? ? 145 MET A O 17 ATOM 39008 C CB . MET A 1 145 ? 28.486 13.143 -0.691 1.00 0.00 ? ? ? ? ? 145 MET A CB 17 ATOM 39009 C CG . MET A 1 145 ? 29.375 13.726 -1.791 1.00 0.00 ? ? ? ? ? 145 MET A CG 17 ATOM 39010 S SD . MET A 1 145 ? 30.773 12.653 -2.079 1.00 0.00 ? ? ? ? ? 145 MET A SD 17 ATOM 39011 C CE . MET A 1 145 ? 30.191 11.764 -3.514 1.00 0.00 ? ? ? ? ? 145 MET A CE 17 ATOM 39012 H H . MET A 1 145 ? 25.774 11.576 -0.425 1.00 0.00 ? ? ? ? ? 145 MET A H 17 ATOM 39013 H HA . MET A 1 145 ? 27.777 11.853 -2.296 1.00 0.00 ? ? ? ? ? 145 MET A HA 17 ATOM 39014 H HB2 . MET A 1 145 ? 27.821 13.918 -0.308 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 17 ATOM 39015 H HB3 . MET A 1 145 ? 29.104 12.812 0.144 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 17 ATOM 39016 H HG2 . MET A 1 145 ? 28.801 13.843 -2.710 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 17 ATOM 39017 H HG3 . MET A 1 145 ? 29.722 14.718 -1.503 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 17 ATOM 39018 H HE1 . MET A 1 145 ? 29.761 10.813 -3.202 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 17 ATOM 39019 H HE2 . MET A 1 145 ? 29.432 12.356 -4.025 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 17 ATOM 39020 H HE3 . MET A 1 145 ? 31.026 11.581 -4.190 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 17 ATOM 39021 N N . LEU A 1 146 ? 27.880 9.569 -1.194 1.00 0.00 ? ? ? ? ? 146 LEU A N 17 ATOM 39022 C CA . LEU A 1 146 ? 28.238 8.273 -0.642 1.00 0.00 ? ? ? ? ? 146 LEU A CA 17 ATOM 39023 C C . LEU A 1 146 ? 28.005 7.192 -1.699 1.00 0.00 ? ? ? ? ? 146 LEU A C 17 ATOM 39024 O O . LEU A 1 146 ? 27.501 7.478 -2.784 1.00 0.00 ? ? ? ? ? 146 LEU A O 17 ATOM 39025 C CB . LEU A 1 146 ? 27.488 8.024 0.668 1.00 0.00 ? ? ? ? ? 146 LEU A CB 17 ATOM 39026 C CG . LEU A 1 146 ? 28.333 8.069 1.943 1.00 0.00 ? ? ? ? ? 146 LEU A CG 17 ATOM 39027 C CD1 . LEU A 1 146 ? 27.470 8.398 3.162 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 17 ATOM 39028 C CD2 . LEU A 1 146 ? 29.114 6.766 2.129 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 17 ATOM 39029 H H . LEU A 1 146 ? 27.479 9.542 -2.109 1.00 0.00 ? ? ? ? ? 146 LEU A H 17 ATOM 39030 H HA . LEU A 1 146 ? 29.301 8.301 -0.405 1.00 0.00 ? ? ? ? ? 146 LEU A HA 17 ATOM 39031 H HB2 . LEU A 1 146 ? 26.694 8.765 0.756 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 17 ATOM 39032 H HB3 . LEU A 1 146 ? 27.008 7.048 0.609 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 17 ATOM 39033 H HG . LEU A 1 146 ? 29.065 8.871 1.840 1.00 0.00 ? ? ? ? ? 146 LEU A HG 17 ATOM 39034 H HD11 . LEU A 1 146 ? 27.809 9.335 3.605 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 17 ATOM 39035 H HD12 . LEU A 1 146 ? 26.429 8.498 2.854 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 17 ATOM 39036 H HD13 . LEU A 1 146 ? 27.556 7.597 3.896 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 17 ATOM 39037 H HD21 . LEU A 1 146 ? 29.212 6.550 3.193 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 17 ATOM 39038 H HD22 . LEU A 1 146 ? 28.582 5.951 1.640 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 17 ATOM 39039 H HD23 . LEU A 1 146 ? 30.105 6.871 1.687 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 17 ATOM 39040 N N . SER A 1 147 ? 28.383 5.972 -1.345 1.00 0.00 ? ? ? ? ? 147 SER A N 17 ATOM 39041 C CA . SER A 1 147 ? 28.221 4.847 -2.250 1.00 0.00 ? ? ? ? ? 147 SER A CA 17 ATOM 39042 C C . SER A 1 147 ? 26.793 4.306 -2.162 1.00 0.00 ? ? ? ? ? 147 SER A C 17 ATOM 39043 O O . SER A 1 147 ? 26.087 4.242 -3.167 1.00 0.00 ? ? ? ? ? 147 SER A O 17 ATOM 39044 C CB . SER A 1 147 ? 29.229 3.739 -1.935 1.00 0.00 ? ? ? ? ? 147 SER A CB 17 ATOM 39045 O OG . SER A 1 147 ? 29.724 3.117 -3.118 1.00 0.00 ? ? ? ? ? 147 SER A OG 17 ATOM 39046 H H . SER A 1 147 ? 28.791 5.748 -0.460 1.00 0.00 ? ? ? ? ? 147 SER A H 17 ATOM 39047 H HA . SER A 1 147 ? 28.419 5.245 -3.244 1.00 0.00 ? ? ? ? ? 147 SER A HA 17 ATOM 39048 H HB2 . SER A 1 147 ? 30.062 4.156 -1.369 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 17 ATOM 39049 H HB3 . SER A 1 147 ? 28.757 2.989 -1.301 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 17 ATOM 39050 H HG . SER A 1 147 ? 30.702 2.934 -3.024 1.00 0.00 ? ? ? ? ? 147 SER A HG 17 ATOM 39051 N N . GLY A 1 148 ? 26.410 3.930 -0.951 1.00 0.00 ? ? ? ? ? 148 GLY A N 17 ATOM 39052 C CA . GLY A 1 148 ? 25.078 3.396 -0.719 1.00 0.00 ? ? ? ? ? 148 GLY A CA 17 ATOM 39053 C C . GLY A 1 148 ? 24.699 2.380 -1.798 1.00 0.00 ? ? ? ? ? 148 GLY A C 17 ATOM 39054 O O . GLY A 1 148 ? 24.216 2.755 -2.866 1.00 0.00 ? ? ? ? ? 148 GLY A O 17 ATOM 39055 H H . GLY A 1 148 ? 26.990 3.985 -0.138 1.00 0.00 ? ? ? ? ? 148 GLY A H 17 ATOM 39056 H HA2 . GLY A 1 148 ? 25.038 2.922 0.262 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 17 ATOM 39057 H HA3 . GLY A 1 148 ? 24.353 4.210 -0.709 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 17 ATOM 39058 N N . PRO A 1 149 ? 24.939 1.081 -1.475 1.00 0.00 ? ? ? ? ? 149 PRO A N 17 ATOM 39059 C CA . PRO A 1 149 ? 24.627 0.009 -2.405 1.00 0.00 ? ? ? ? ? 149 PRO A CA 17 ATOM 39060 C C . PRO A 1 149 ? 23.120 -0.247 -2.462 1.00 0.00 ? ? ? ? ? 149 PRO A C 17 ATOM 39061 O O . PRO A 1 149 ? 22.662 -1.347 -2.155 1.00 0.00 ? ? ? ? ? 149 PRO A O 17 ATOM 39062 C CB . PRO A 1 149 ? 25.415 -1.189 -1.901 1.00 0.00 ? ? ? ? ? 149 PRO A CB 17 ATOM 39063 C CG . PRO A 1 149 ? 25.767 -0.879 -0.455 1.00 0.00 ? ? ? ? ? 149 PRO A CG 17 ATOM 39064 C CD . PRO A 1 149 ? 25.510 0.601 -0.220 1.00 0.00 ? ? ? ? ? 149 PRO A CD 17 ATOM 39065 H HA . PRO A 1 149 ? 24.896 0.266 -3.333 1.00 0.00 ? ? ? ? ? 149 PRO A HA 17 ATOM 39066 H HB2 . PRO A 1 149 ? 24.824 -2.103 -1.971 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 17 ATOM 39067 H HB3 . PRO A 1 149 ? 26.314 -1.345 -2.497 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 17 ATOM 39068 H HG2 . PRO A 1 149 ? 25.165 -1.483 0.223 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 17 ATOM 39069 H HG3 . PRO A 1 149 ? 26.811 -1.121 -0.256 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 17 ATOM 39070 H HD2 . PRO A 1 149 ? 24.824 0.756 0.612 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 17 ATOM 39071 H HD3 . PRO A 1 149 ? 26.432 1.129 0.023 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 17 ATOM 39072 N N . SER A 1 150 ? 22.391 0.786 -2.856 1.00 0.00 ? ? ? ? ? 150 SER A N 17 ATOM 39073 C CA . SER A 1 150 ? 20.945 0.687 -2.957 1.00 0.00 ? ? ? ? ? 150 SER A CA 17 ATOM 39074 C C . SER A 1 150 ? 20.495 1.032 -4.378 1.00 0.00 ? ? ? ? ? 150 SER A C 17 ATOM 39075 O O . SER A 1 150 ? 21.116 1.856 -5.047 1.00 0.00 ? ? ? ? ? 150 SER A O 17 ATOM 39076 C CB . SER A 1 150 ? 20.258 1.606 -1.945 1.00 0.00 ? ? ? ? ? 150 SER A CB 17 ATOM 39077 O OG . SER A 1 150 ? 20.746 1.403 -0.622 1.00 0.00 ? ? ? ? ? 150 SER A OG 17 ATOM 39078 H H . SER A 1 150 ? 22.772 1.677 -3.104 1.00 0.00 ? ? ? ? ? 150 SER A H 17 ATOM 39079 H HA . SER A 1 150 ? 20.710 -0.351 -2.723 1.00 0.00 ? ? ? ? ? 150 SER A HA 17 ATOM 39080 H HB2 . SER A 1 150 ? 20.414 2.645 -2.234 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 17 ATOM 39081 H HB3 . SER A 1 150 ? 19.183 1.428 -1.966 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 17 ATOM 39082 H HG . SER A 1 150 ? 20.575 2.216 -0.066 1.00 0.00 ? ? ? ? ? 150 SER A HG 17 ATOM 39083 N N . SER A 1 151 ? 19.417 0.384 -4.797 1.00 0.00 ? ? ? ? ? 151 SER A N 17 ATOM 39084 C CA . SER A 1 151 ? 18.877 0.613 -6.126 1.00 0.00 ? ? ? ? ? 151 SER A CA 17 ATOM 39085 C C . SER A 1 151 ? 17.640 1.510 -6.042 1.00 0.00 ? ? ? ? ? 151 SER A C 17 ATOM 39086 O O . SER A 1 151 ? 17.714 2.703 -6.331 1.00 0.00 ? ? ? ? ? 151 SER A O 17 ATOM 39087 C CB . SER A 1 151 ? 18.527 -0.709 -6.813 1.00 0.00 ? ? ? ? ? 151 SER A CB 17 ATOM 39088 O OG . SER A 1 151 ? 18.629 -1.817 -5.922 1.00 0.00 ? ? ? ? ? 151 SER A OG 17 ATOM 39089 H H . SER A 1 151 ? 18.918 -0.284 -4.247 1.00 0.00 ? ? ? ? ? 151 SER A H 17 ATOM 39090 H HA . SER A 1 151 ? 19.673 1.110 -6.681 1.00 0.00 ? ? ? ? ? 151 SER A HA 17 ATOM 39091 H HB2 . SER A 1 151 ? 17.513 -0.655 -7.209 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 17 ATOM 39092 H HB3 . SER A 1 151 ? 19.193 -0.864 -7.662 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 17 ATOM 39093 H HG . SER A 1 151 ? 19.588 -2.080 -5.813 1.00 0.00 ? ? ? ? ? 151 SER A HG 17 ATOM 39094 N N . GLY A 1 152 ? 16.533 0.901 -5.643 1.00 0.00 ? ? ? ? ? 152 GLY A N 17 ATOM 39095 C CA . GLY A 1 152 ? 15.282 1.630 -5.517 1.00 0.00 ? ? ? ? ? 152 GLY A CA 17 ATOM 39096 C C . GLY A 1 152 ? 14.203 0.759 -4.870 1.00 0.00 ? ? ? ? ? 152 GLY A C 17 ATOM 39097 O O . GLY A 1 152 ? 13.042 1.158 -4.794 1.00 0.00 ? ? ? ? ? 152 GLY A O 17 ATOM 39098 H H . GLY A 1 152 ? 16.482 -0.070 -5.410 1.00 0.00 ? ? ? ? ? 152 GLY A H 17 ATOM 39099 H HA2 . GLY A 1 152 ? 15.439 2.527 -4.917 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 17 ATOM 39100 H HA3 . GLY A 1 152 ? 14.948 1.959 -6.501 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 17 ATOM 39101 N N . GLY A 1 1 ? -24.780 21.714 -6.025 1.00 0.00 ? ? ? ? ? 1 GLY A N 18 ATOM 39102 C CA . GLY A 1 1 ? -25.991 21.088 -6.529 1.00 0.00 ? ? ? ? ? 1 GLY A CA 18 ATOM 39103 C C . GLY A 1 1 ? -25.674 19.769 -7.235 1.00 0.00 ? ? ? ? ? 1 GLY A C 18 ATOM 39104 O O . GLY A 1 1 ? -25.809 18.697 -6.646 1.00 0.00 ? ? ? ? ? 1 GLY A O 18 ATOM 39105 H 1H . GLY A 1 1 ? -24.806 21.966 -5.058 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 18 ATOM 39106 H HA2 . GLY A 1 1 ? -26.681 20.908 -5.705 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 18 ATOM 39107 H HA3 . GLY A 1 1 ? -26.493 21.764 -7.222 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 18 ATOM 39108 N N . SER A 1 2 ? -25.259 19.889 -8.488 1.00 0.00 ? ? ? ? ? 2 SER A N 18 ATOM 39109 C CA . SER A 1 2 ? -24.922 18.719 -9.280 1.00 0.00 ? ? ? ? ? 2 SER A CA 18 ATOM 39110 C C . SER A 1 2 ? -23.406 18.634 -9.468 1.00 0.00 ? ? ? ? ? 2 SER A C 18 ATOM 39111 O O . SER A 1 2 ? -22.873 19.115 -10.467 1.00 0.00 ? ? ? ? ? 2 SER A O 18 ATOM 39112 C CB . SER A 1 2 ? -25.624 18.753 -10.639 1.00 0.00 ? ? ? ? ? 2 SER A CB 18 ATOM 39113 O OG . SER A 1 2 ? -27.035 18.593 -10.515 1.00 0.00 ? ? ? ? ? 2 SER A OG 18 ATOM 39114 H H . SER A 1 2 ? -25.152 20.765 -8.959 1.00 0.00 ? ? ? ? ? 2 SER A H 18 ATOM 39115 H HA . SER A 1 2 ? -25.285 17.867 -8.706 1.00 0.00 ? ? ? ? ? 2 SER A HA 18 ATOM 39116 H HB2 . SER A 1 2 ? -25.409 19.700 -11.135 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 18 ATOM 39117 H HB3 . SER A 1 2 ? -25.224 17.963 -11.274 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 18 ATOM 39118 H HG . SER A 1 2 ? -27.354 19.014 -9.667 1.00 0.00 ? ? ? ? ? 2 SER A HG 18 ATOM 39119 N N . SER A 1 3 ? -22.755 18.018 -8.493 1.00 0.00 ? ? ? ? ? 3 SER A N 18 ATOM 39120 C CA . SER A 1 3 ? -21.311 17.863 -8.538 1.00 0.00 ? ? ? ? ? 3 SER A CA 18 ATOM 39121 C C . SER A 1 3 ? -20.950 16.431 -8.938 1.00 0.00 ? ? ? ? ? 3 SER A C 18 ATOM 39122 O O . SER A 1 3 ? -21.377 15.476 -8.291 1.00 0.00 ? ? ? ? ? 3 SER A O 18 ATOM 39123 C CB . SER A 1 3 ? -20.676 18.214 -7.191 1.00 0.00 ? ? ? ? ? 3 SER A CB 18 ATOM 39124 O OG . SER A 1 3 ? -19.271 17.978 -7.185 1.00 0.00 ? ? ? ? ? 3 SER A OG 18 ATOM 39125 H H . SER A 1 3 ? -23.196 17.629 -7.684 1.00 0.00 ? ? ? ? ? 3 SER A H 18 ATOM 39126 H HA . SER A 1 3 ? -20.968 18.569 -9.295 1.00 0.00 ? ? ? ? ? 3 SER A HA 18 ATOM 39127 H HB2 . SER A 1 3 ? -20.869 19.262 -6.962 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 18 ATOM 39128 H HB3 . SER A 1 3 ? -21.146 17.624 -6.404 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 18 ATOM 39129 H HG . SER A 1 3 ? -18.787 18.800 -6.884 1.00 0.00 ? ? ? ? ? 3 SER A HG 18 ATOM 39130 N N . GLY A 1 4 ? -20.167 16.326 -10.001 1.00 0.00 ? ? ? ? ? 4 GLY A N 18 ATOM 39131 C CA . GLY A 1 4 ? -19.744 15.027 -10.495 1.00 0.00 ? ? ? ? ? 4 GLY A CA 18 ATOM 39132 C C . GLY A 1 4 ? -18.352 15.105 -11.124 1.00 0.00 ? ? ? ? ? 4 GLY A C 18 ATOM 39133 O O . GLY A 1 4 ? -17.553 15.970 -10.766 1.00 0.00 ? ? ? ? ? 4 GLY A O 18 ATOM 39134 H H . GLY A 1 4 ? -19.824 17.108 -10.522 1.00 0.00 ? ? ? ? ? 4 GLY A H 18 ATOM 39135 H HA2 . GLY A 1 4 ? -19.737 14.308 -9.675 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 18 ATOM 39136 H HA3 . GLY A 1 4 ? -20.460 14.663 -11.232 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 18 ATOM 39137 N N . SER A 1 5 ? -18.103 14.190 -12.049 1.00 0.00 ? ? ? ? ? 5 SER A N 18 ATOM 39138 C CA . SER A 1 5 ? -16.821 14.145 -12.731 1.00 0.00 ? ? ? ? ? 5 SER A CA 18 ATOM 39139 C C . SER A 1 5 ? -16.830 13.041 -13.790 1.00 0.00 ? ? ? ? ? 5 SER A C 18 ATOM 39140 O O . SER A 1 5 ? -16.551 13.296 -14.961 1.00 0.00 ? ? ? ? ? 5 SER A O 18 ATOM 39141 C CB . SER A 1 5 ? -15.677 13.921 -11.740 1.00 0.00 ? ? ? ? ? 5 SER A CB 18 ATOM 39142 O OG . SER A 1 5 ? -14.402 14.144 -12.336 1.00 0.00 ? ? ? ? ? 5 SER A OG 18 ATOM 39143 H H . SER A 1 5 ? -18.758 13.490 -12.334 1.00 0.00 ? ? ? ? ? 5 SER A H 18 ATOM 39144 H HA . SER A 1 5 ? -16.708 15.123 -13.199 1.00 0.00 ? ? ? ? ? 5 SER A HA 18 ATOM 39145 H HB2 . SER A 1 5 ? -15.801 14.588 -10.887 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 18 ATOM 39146 H HB3 . SER A 1 5 ? -15.725 12.901 -11.356 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 18 ATOM 39147 H HG . SER A 1 5 ? -13.869 14.777 -11.775 1.00 0.00 ? ? ? ? ? 5 SER A HG 18 ATOM 39148 N N . SER A 1 6 ? -17.153 11.837 -13.341 1.00 0.00 ? ? ? ? ? 6 SER A N 18 ATOM 39149 C CA . SER A 1 6 ? -17.202 10.693 -14.236 1.00 0.00 ? ? ? ? ? 6 SER A CA 18 ATOM 39150 C C . SER A 1 6 ? -15.824 10.453 -14.854 1.00 0.00 ? ? ? ? ? 6 SER A C 18 ATOM 39151 O O . SER A 1 6 ? -14.985 11.352 -14.877 1.00 0.00 ? ? ? ? ? 6 SER A O 18 ATOM 39152 C CB . SER A 1 6 ? -18.249 10.897 -15.333 1.00 0.00 ? ? ? ? ? 6 SER A CB 18 ATOM 39153 O OG . SER A 1 6 ? -19.577 10.868 -14.817 1.00 0.00 ? ? ? ? ? 6 SER A OG 18 ATOM 39154 H H . SER A 1 6 ? -17.379 11.638 -12.388 1.00 0.00 ? ? ? ? ? 6 SER A H 18 ATOM 39155 H HA . SER A 1 6 ? -17.493 9.850 -13.610 1.00 0.00 ? ? ? ? ? 6 SER A HA 18 ATOM 39156 H HB2 . SER A 1 6 ? -18.073 11.852 -15.829 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 18 ATOM 39157 H HB3 . SER A 1 6 ? -18.137 10.120 -16.090 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 18 ATOM 39158 H HG . SER A 1 6 ? -20.156 11.502 -15.329 1.00 0.00 ? ? ? ? ? 6 SER A HG 18 ATOM 39159 N N . GLY A 1 7 ? -15.633 9.236 -15.340 1.00 0.00 ? ? ? ? ? 7 GLY A N 18 ATOM 39160 C CA . GLY A 1 7 ? -14.370 8.866 -15.958 1.00 0.00 ? ? ? ? ? 7 GLY A CA 18 ATOM 39161 C C . GLY A 1 7 ? -13.703 7.718 -15.197 1.00 0.00 ? ? ? ? ? 7 GLY A C 18 ATOM 39162 O O . GLY A 1 7 ? -14.338 7.066 -14.369 1.00 0.00 ? ? ? ? ? 7 GLY A O 18 ATOM 39163 H H . GLY A 1 7 ? -16.320 8.510 -15.318 1.00 0.00 ? ? ? ? ? 7 GLY A H 18 ATOM 39164 H HA2 . GLY A 1 7 ? -14.540 8.571 -16.993 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 18 ATOM 39165 H HA3 . GLY A 1 7 ? -13.705 9.729 -15.977 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 18 ATOM 39166 N N . LYS A 1 8 ? -12.432 7.507 -15.504 1.00 0.00 ? ? ? ? ? 8 LYS A N 18 ATOM 39167 C CA . LYS A 1 8 ? -11.672 6.449 -14.860 1.00 0.00 ? ? ? ? ? 8 LYS A CA 18 ATOM 39168 C C . LYS A 1 8 ? -10.242 6.451 -15.403 1.00 0.00 ? ? ? ? ? 8 LYS A C 18 ATOM 39169 O O . LYS A 1 8 ? -10.029 6.274 -16.601 1.00 0.00 ? ? ? ? ? 8 LYS A O 18 ATOM 39170 C CB . LYS A 1 8 ? -12.387 5.105 -15.016 1.00 0.00 ? ? ? ? ? 8 LYS A CB 18 ATOM 39171 C CG . LYS A 1 8 ? -13.003 4.654 -13.689 1.00 0.00 ? ? ? ? ? 8 LYS A CG 18 ATOM 39172 C CD . LYS A 1 8 ? -14.400 4.069 -13.904 1.00 0.00 ? ? ? ? ? 8 LYS A CD 18 ATOM 39173 C CE . LYS A 1 8 ? -14.319 2.663 -14.503 1.00 0.00 ? ? ? ? ? 8 LYS A CE 18 ATOM 39174 N NZ . LYS A 1 8 ? -15.144 2.573 -15.728 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 18 ATOM 39175 H H . LYS A 1 8 ? -11.923 8.042 -16.179 1.00 0.00 ? ? ? ? ? 8 LYS A H 18 ATOM 39176 H HA . LYS A 1 8 ? -11.638 6.674 -13.794 1.00 0.00 ? ? ? ? ? 8 LYS A HA 18 ATOM 39177 H HB2 . LYS A 1 8 ? -13.167 5.188 -15.773 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 18 ATOM 39178 H HB3 . LYS A 1 8 ? -11.682 4.352 -15.367 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 18 ATOM 39179 H HG2 . LYS A 1 8 ? -12.360 3.909 -13.220 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 18 ATOM 39180 H HG3 . LYS A 1 8 ? -13.060 5.501 -13.005 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 18 ATOM 39181 H HD2 . LYS A 1 8 ? -14.933 4.033 -12.954 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 18 ATOM 39182 H HD3 . LYS A 1 8 ? -14.972 4.718 -14.566 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 18 ATOM 39183 H HE2 . LYS A 1 8 ? -13.282 2.420 -14.737 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 18 ATOM 39184 H HE3 . LYS A 1 8 ? -14.661 1.930 -13.772 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 18 ATOM 39185 H HZ1 . LYS A 1 8 ? -15.001 3.390 -16.287 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 18 ATOM 39186 H HZ2 . LYS A 1 8 ? -14.880 1.762 -16.249 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 18 ATOM 39187 H HZ3 . LYS A 1 8 ? -16.109 2.507 -15.475 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 18 ATOM 39188 N N . LYS A 1 9 ? -9.299 6.653 -14.495 1.00 0.00 ? ? ? ? ? 9 LYS A N 18 ATOM 39189 C CA . LYS A 1 9 ? -7.895 6.680 -14.867 1.00 0.00 ? ? ? ? ? 9 LYS A CA 18 ATOM 39190 C C . LYS A 1 9 ? -7.318 5.266 -14.772 1.00 0.00 ? ? ? ? ? 9 LYS A C 18 ATOM 39191 O O . LYS A 1 9 ? -7.817 4.438 -14.011 1.00 0.00 ? ? ? ? ? 9 LYS A O 18 ATOM 39192 C CB . LYS A 1 9 ? -7.138 7.711 -14.027 1.00 0.00 ? ? ? ? ? 9 LYS A CB 18 ATOM 39193 C CG . LYS A 1 9 ? -7.047 7.267 -12.566 1.00 0.00 ? ? ? ? ? 9 LYS A CG 18 ATOM 39194 C CD . LYS A 1 9 ? -7.915 8.154 -11.669 1.00 0.00 ? ? ? ? ? 9 LYS A CD 18 ATOM 39195 C CE . LYS A 1 9 ? -8.594 7.328 -10.575 1.00 0.00 ? ? ? ? ? 9 LYS A CE 18 ATOM 39196 N NZ . LYS A 1 9 ? -8.103 7.734 -9.239 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 18 ATOM 39197 H H . LYS A 1 9 ? -9.481 6.795 -13.522 1.00 0.00 ? ? ? ? ? 9 LYS A H 18 ATOM 39198 H HA . LYS A 1 9 ? -7.838 7.006 -15.906 1.00 0.00 ? ? ? ? ? 9 LYS A HA 18 ATOM 39199 H HB2 . LYS A 1 9 ? -6.135 7.849 -14.432 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 18 ATOM 39200 H HB3 . LYS A 1 9 ? -7.641 8.675 -14.088 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 18 ATOM 39201 H HG2 . LYS A 1 9 ? -7.368 6.229 -12.476 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 18 ATOM 39202 H HG3 . LYS A 1 9 ? -6.011 7.310 -12.232 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 18 ATOM 39203 H HD2 . LYS A 1 9 ? -7.299 8.930 -11.215 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 18 ATOM 39204 H HD3 . LYS A 1 9 ? -8.670 8.658 -12.272 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 18 ATOM 39205 H HE2 . LYS A 1 9 ? -9.675 7.463 -10.628 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 18 ATOM 39206 H HE3 . LYS A 1 9 ? -8.397 6.268 -10.735 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 18 ATOM 39207 H HZ1 . LYS A 1 9 ? -7.778 6.928 -8.745 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 18 ATOM 39208 H HZ2 . LYS A 1 9 ? -7.351 8.385 -9.344 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 18 ATOM 39209 H HZ3 . LYS A 1 9 ? -8.846 8.163 -8.726 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 18 ATOM 39210 N N . PRO A 1 10 ? -6.248 5.026 -15.575 1.00 0.00 ? ? ? ? ? 10 PRO A N 18 ATOM 39211 C CA . PRO A 1 10 ? -5.598 3.726 -15.589 1.00 0.00 ? ? ? ? ? 10 PRO A CA 18 ATOM 39212 C C . PRO A 1 10 ? -4.745 3.527 -14.335 1.00 0.00 ? ? ? ? ? 10 PRO A C 18 ATOM 39213 O O . PRO A 1 10 ? -3.704 4.164 -14.180 1.00 0.00 ? ? ? ? ? 10 PRO A O 18 ATOM 39214 C CB . PRO A 1 10 ? -4.783 3.707 -16.871 1.00 0.00 ? ? ? ? ? 10 PRO A CB 18 ATOM 39215 C CG . PRO A 1 10 ? -4.635 5.160 -17.293 1.00 0.00 ? ? ? ? ? 10 PRO A CG 18 ATOM 39216 C CD . PRO A 1 10 ? -5.630 5.982 -16.490 1.00 0.00 ? ? ? ? ? 10 PRO A CD 18 ATOM 39217 H HA . PRO A 1 10 ? -6.282 2.996 -15.573 1.00 0.00 ? ? ? ? ? 10 PRO A HA 18 ATOM 39218 H HB2 . PRO A 1 10 ? -3.808 3.247 -16.708 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 18 ATOM 39219 H HB3 . PRO A 1 10 ? -5.284 3.125 -17.644 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 18 ATOM 39220 H HG2 . PRO A 1 10 ? -3.618 5.508 -17.113 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 18 ATOM 39221 H HG3 . PRO A 1 10 ? -4.825 5.268 -18.361 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 18 ATOM 39222 H HD2 . PRO A 1 10 ? -5.132 6.785 -15.946 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 18 ATOM 39223 H HD3 . PRO A 1 10 ? -6.373 6.448 -17.137 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 18 ATOM 39224 N N . LEU A 1 11 ? -5.218 2.641 -13.471 1.00 0.00 ? ? ? ? ? 11 LEU A N 18 ATOM 39225 C CA . LEU A 1 11 ? -4.511 2.349 -12.235 1.00 0.00 ? ? ? ? ? 11 LEU A CA 18 ATOM 39226 C C . LEU A 1 11 ? -3.299 1.468 -12.541 1.00 0.00 ? ? ? ? ? 11 LEU A C 18 ATOM 39227 O O . LEU A 1 11 ? -3.258 0.799 -13.573 1.00 0.00 ? ? ? ? ? 11 LEU A O 18 ATOM 39228 C CB . LEU A 1 11 ? -5.465 1.746 -11.202 1.00 0.00 ? ? ? ? ? 11 LEU A CB 18 ATOM 39229 C CG . LEU A 1 11 ? -5.412 2.360 -9.801 1.00 0.00 ? ? ? ? ? 11 LEU A CG 18 ATOM 39230 C CD1 . LEU A 1 11 ? -6.338 3.574 -9.699 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 18 ATOM 39231 C CD2 . LEU A 1 11 ? -5.721 1.312 -8.731 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 18 ATOM 39232 H H . LEU A 1 11 ? -6.065 2.127 -13.604 1.00 0.00 ? ? ? ? ? 11 LEU A H 18 ATOM 39233 H HA . LEU A 1 11 ? -4.156 3.297 -11.831 1.00 0.00 ? ? ? ? ? 11 LEU A HA 18 ATOM 39234 H HB2 . LEU A 1 11 ? -6.483 1.838 -11.579 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 18 ATOM 39235 H HB3 . LEU A 1 11 ? -5.251 0.681 -11.118 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 18 ATOM 39236 H HG . LEU A 1 11 ? -4.397 2.714 -9.621 1.00 0.00 ? ? ? ? ? 11 LEU A HG 18 ATOM 39237 H HD11 . LEU A 1 11 ? -6.168 4.082 -8.751 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 18 ATOM 39238 H HD12 . LEU A 1 11 ? -6.131 4.259 -10.521 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 18 ATOM 39239 H HD13 . LEU A 1 11 ? -7.376 3.244 -9.754 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 18 ATOM 39240 H HD21 . LEU A 1 11 ? -4.793 0.989 -8.260 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 18 ATOM 39241 H HD22 . LEU A 1 11 ? -6.379 1.745 -7.977 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 18 ATOM 39242 H HD23 . LEU A 1 11 ? -6.212 0.455 -9.192 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 18 ATOM 39243 N N . SER A 1 12 ? -2.341 1.495 -11.626 1.00 0.00 ? ? ? ? ? 12 SER A N 18 ATOM 39244 C CA . SER A 1 12 ? -1.131 0.707 -11.785 1.00 0.00 ? ? ? ? ? 12 SER A CA 18 ATOM 39245 C C . SER A 1 12 ? -0.725 0.094 -10.443 1.00 0.00 ? ? ? ? ? 12 SER A C 18 ATOM 39246 O O . SER A 1 12 ? -0.831 0.742 -9.404 1.00 0.00 ? ? ? ? ? 12 SER A O 18 ATOM 39247 C CB . SER A 1 12 ? 0.010 1.557 -12.347 1.00 0.00 ? ? ? ? ? 12 SER A CB 18 ATOM 39248 O OG . SER A 1 12 ? -0.335 2.157 -13.593 1.00 0.00 ? ? ? ? ? 12 SER A OG 18 ATOM 39249 H H . SER A 1 12 ? -2.382 2.041 -10.789 1.00 0.00 ? ? ? ? ? 12 SER A H 18 ATOM 39250 H HA . SER A 1 12 ? -1.388 -0.075 -12.501 1.00 0.00 ? ? ? ? ? 12 SER A HA 18 ATOM 39251 H HB2 . SER A 1 12 ? 0.270 2.334 -11.629 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 18 ATOM 39252 H HB3 . SER A 1 12 ? 0.895 0.934 -12.478 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 18 ATOM 39253 H HG . SER A 1 12 ? -1.127 1.693 -13.989 1.00 0.00 ? ? ? ? ? 12 SER A HG 18 ATOM 39254 N N . VAL A 1 13 ? -0.270 -1.149 -10.510 1.00 0.00 ? ? ? ? ? 13 VAL A N 18 ATOM 39255 C CA . VAL A 1 13 ? 0.152 -1.856 -9.313 1.00 0.00 ? ? ? ? ? 13 VAL A CA 18 ATOM 39256 C C . VAL A 1 13 ? 1.542 -2.453 -9.542 1.00 0.00 ? ? ? ? ? 13 VAL A C 18 ATOM 39257 O O . VAL A 1 13 ? 1.829 -2.971 -10.621 1.00 0.00 ? ? ? ? ? 13 VAL A O 18 ATOM 39258 C CB . VAL A 1 13 ? -0.893 -2.906 -8.930 1.00 0.00 ? ? ? ? ? 13 VAL A CB 18 ATOM 39259 C CG1 . VAL A 1 13 ? -2.223 -2.639 -9.637 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 18 ATOM 39260 C CG2 . VAL A 1 13 ? -0.387 -4.318 -9.228 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 18 ATOM 39261 H H . VAL A 1 13 ? -0.187 -1.669 -11.360 1.00 0.00 ? ? ? ? ? 13 VAL A H 18 ATOM 39262 H HA . VAL A 1 13 ? 0.212 -1.128 -8.505 1.00 0.00 ? ? ? ? ? 13 VAL A HA 18 ATOM 39263 H HB . VAL A 1 13 ? -1.064 -2.831 -7.856 1.00 0.00 ? ? ? ? ? 13 VAL A HB 18 ATOM 39264 H HG11 . VAL A 1 13 ? -2.081 -2.711 -10.716 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 18 ATOM 39265 H HG12 . VAL A 1 13 ? -2.959 -3.377 -9.318 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 18 ATOM 39266 H HG13 . VAL A 1 13 ? -2.576 -1.639 -9.383 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 18 ATOM 39267 H HG21 . VAL A 1 13 ? 0.176 -4.313 -10.161 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 18 ATOM 39268 H HG22 . VAL A 1 13 ? 0.259 -4.652 -8.416 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 18 ATOM 39269 H HG23 . VAL A 1 13 ? -1.235 -4.997 -9.319 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 18 ATOM 39270 N N . PHE A 1 14 ? 2.368 -2.361 -8.511 1.00 0.00 ? ? ? ? ? 14 PHE A N 18 ATOM 39271 C CA . PHE A 1 14 ? 3.721 -2.885 -8.586 1.00 0.00 ? ? ? ? ? 14 PHE A CA 18 ATOM 39272 C C . PHE A 1 14 ? 3.724 -4.412 -8.484 1.00 0.00 ? ? ? ? ? 14 PHE A C 18 ATOM 39273 O O . PHE A 1 14 ? 3.710 -4.964 -7.385 1.00 0.00 ? ? ? ? ? 14 PHE A O 18 ATOM 39274 C CB . PHE A 1 14 ? 4.493 -2.305 -7.399 1.00 0.00 ? ? ? ? ? 14 PHE A CB 18 ATOM 39275 C CG . PHE A 1 14 ? 5.843 -2.978 -7.146 1.00 0.00 ? ? ? ? ? 14 PHE A CG 18 ATOM 39276 C CD1 . PHE A 1 14 ? 5.983 -3.858 -6.118 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 18 ATOM 39277 C CD2 . PHE A 1 14 ? 6.905 -2.695 -7.948 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 18 ATOM 39278 C CE1 . PHE A 1 14 ? 7.236 -4.482 -5.883 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 18 ATOM 39279 C CE2 . PHE A 1 14 ? 8.158 -3.320 -7.713 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 18 ATOM 39280 C CZ . PHE A 1 14 ? 8.298 -4.200 -6.685 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 18 ATOM 39281 H H . PHE A 1 14 ? 2.127 -1.938 -7.637 1.00 0.00 ? ? ? ? ? 14 PHE A H 18 ATOM 39282 H HA . PHE A 1 14 ? 4.131 -2.587 -9.551 1.00 0.00 ? ? ? ? ? 14 PHE A HA 18 ATOM 39283 H HB2 . PHE A 1 14 ? 4.655 -1.241 -7.569 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 18 ATOM 39284 H HB3 . PHE A 1 14 ? 3.880 -2.394 -6.502 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 18 ATOM 39285 H HD1 . PHE A 1 14 ? 5.132 -4.084 -5.475 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 18 ATOM 39286 H HD2 . PHE A 1 14 ? 6.793 -1.990 -8.771 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 18 ATOM 39287 H HE1 . PHE A 1 14 ? 7.348 -5.188 -5.060 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 18 ATOM 39288 H HE2 . PHE A 1 14 ? 9.009 -3.093 -8.356 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 18 ATOM 39289 H HZ . PHE A 1 14 ? 9.260 -4.679 -6.505 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 18 ATOM 39290 N N . LYS A 1 15 ? 3.743 -5.051 -9.644 1.00 0.00 ? ? ? ? ? 15 LYS A N 18 ATOM 39291 C CA . LYS A 1 15 ? 3.747 -6.503 -9.699 1.00 0.00 ? ? ? ? ? 15 LYS A CA 18 ATOM 39292 C C . LYS A 1 15 ? 5.049 -7.027 -9.091 1.00 0.00 ? ? ? ? ? 15 LYS A C 18 ATOM 39293 O O . LYS A 1 15 ? 6.131 -6.782 -9.623 1.00 0.00 ? ? ? ? ? 15 LYS A O 18 ATOM 39294 C CB . LYS A 1 15 ? 3.498 -6.986 -11.129 1.00 0.00 ? ? ? ? ? 15 LYS A CB 18 ATOM 39295 C CG . LYS A 1 15 ? 2.367 -6.193 -11.787 1.00 0.00 ? ? ? ? ? 15 LYS A CG 18 ATOM 39296 C CD . LYS A 1 15 ? 1.194 -7.107 -12.146 1.00 0.00 ? ? ? ? ? 15 LYS A CD 18 ATOM 39297 C CE . LYS A 1 15 ? -0.130 -6.520 -11.653 1.00 0.00 ? ? ? ? ? 15 LYS A CE 18 ATOM 39298 N NZ . LYS A 1 15 ? -1.267 -7.105 -12.398 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 18 ATOM 39299 H H . LYS A 1 15 ? 3.754 -4.594 -10.534 1.00 0.00 ? ? ? ? ? 15 LYS A H 18 ATOM 39300 H HA . LYS A 1 15 ? 2.915 -6.855 -9.090 1.00 0.00 ? ? ? ? ? 15 LYS A HA 18 ATOM 39301 H HB2 . LYS A 1 15 ? 4.410 -6.880 -11.717 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 18 ATOM 39302 H HB3 . LYS A 1 15 ? 3.247 -8.046 -11.120 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 18 ATOM 39303 H HG2 . LYS A 1 15 ? 2.027 -5.408 -11.111 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 18 ATOM 39304 H HG3 . LYS A 1 15 ? 2.738 -5.700 -12.686 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 18 ATOM 39305 H HD2 . LYS A 1 15 ? 1.154 -7.245 -13.227 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 18 ATOM 39306 H HD3 . LYS A 1 15 ? 1.346 -8.091 -11.704 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 18 ATOM 39307 H HE2 . LYS A 1 15 ? -0.247 -6.716 -10.587 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 18 ATOM 39308 H HE3 . LYS A 1 15 ? -0.124 -5.437 -11.779 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 18 ATOM 39309 H HZ1 . LYS A 1 15 ? -1.721 -6.390 -12.929 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 18 ATOM 39310 H HZ2 . LYS A 1 15 ? -0.929 -7.815 -13.017 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 18 ATOM 39311 H HZ3 . LYS A 1 15 ? -1.917 -7.506 -11.753 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 18 ATOM 39312 N N . GLY A 1 16 ? 4.903 -7.740 -7.984 1.00 0.00 ? ? ? ? ? 16 GLY A N 18 ATOM 39313 C CA . GLY A 1 16 ? 6.054 -8.302 -7.297 1.00 0.00 ? ? ? ? ? 16 GLY A CA 18 ATOM 39314 C C . GLY A 1 16 ? 6.261 -9.768 -7.683 1.00 0.00 ? ? ? ? ? 16 GLY A C 18 ATOM 39315 O O . GLY A 1 16 ? 5.371 -10.394 -8.255 1.00 0.00 ? ? ? ? ? 16 GLY A O 18 ATOM 39316 H H . GLY A 1 16 ? 4.020 -7.935 -7.557 1.00 0.00 ? ? ? ? ? 16 GLY A H 18 ATOM 39317 H HA2 . GLY A 1 16 ? 6.946 -7.727 -7.546 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 18 ATOM 39318 H HA3 . GLY A 1 16 ? 5.913 -8.222 -6.219 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 18 ATOM 39319 N N . PRO A 1 17 ? 7.472 -10.285 -7.345 1.00 0.00 ? ? ? ? ? 17 PRO A N 18 ATOM 39320 C CA . PRO A 1 17 ? 7.808 -11.666 -7.650 1.00 0.00 ? ? ? ? ? 17 PRO A CA 18 ATOM 39321 C C . PRO A 1 17 ? 7.093 -12.627 -6.698 1.00 0.00 ? ? ? ? ? 17 PRO A C 18 ATOM 39322 O O . PRO A 1 17 ? 7.008 -13.824 -6.967 1.00 0.00 ? ? ? ? ? 17 PRO A O 18 ATOM 39323 C CB . PRO A 1 17 ? 9.322 -11.736 -7.539 1.00 0.00 ? ? ? ? ? 17 PRO A CB 18 ATOM 39324 C CG . PRO A 1 17 ? 9.738 -10.520 -6.727 1.00 0.00 ? ? ? ? ? 17 PRO A CG 18 ATOM 39325 C CD . PRO A 1 17 ? 8.551 -9.572 -6.666 1.00 0.00 ? ? ? ? ? 17 PRO A CD 18 ATOM 39326 H HA . PRO A 1 17 ? 7.492 -11.905 -8.568 1.00 0.00 ? ? ? ? ? 17 PRO A HA 18 ATOM 39327 H HB2 . PRO A 1 17 ? 9.635 -12.658 -7.049 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 18 ATOM 39328 H HB3 . PRO A 1 17 ? 9.787 -11.725 -8.525 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 18 ATOM 39329 H HG2 . PRO A 1 17 ? 10.041 -10.817 -5.723 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 18 ATOM 39330 H HG3 . PRO A 1 17 ? 10.595 -10.029 -7.187 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 18 ATOM 39331 H HD2 . PRO A 1 17 ? 8.284 -9.338 -5.636 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 18 ATOM 39332 H HD3 . PRO A 1 17 ? 8.773 -8.627 -7.161 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 18 ATOM 39333 N N . LEU A 1 18 ? 6.598 -12.066 -5.604 1.00 0.00 ? ? ? ? ? 18 LEU A N 18 ATOM 39334 C CA . LEU A 1 18 ? 5.893 -12.858 -4.611 1.00 0.00 ? ? ? ? ? 18 LEU A CA 18 ATOM 39335 C C . LEU A 1 18 ? 4.510 -12.250 -4.367 1.00 0.00 ? ? ? ? ? 18 LEU A C 18 ATOM 39336 O O . LEU A 1 18 ? 3.500 -12.804 -4.798 1.00 0.00 ? ? ? ? ? 18 LEU A O 18 ATOM 39337 C CB . LEU A 1 18 ? 6.735 -12.998 -3.341 1.00 0.00 ? ? ? ? ? 18 LEU A CB 18 ATOM 39338 C CG . LEU A 1 18 ? 8.248 -13.095 -3.548 1.00 0.00 ? ? ? ? ? 18 LEU A CG 18 ATOM 39339 C CD1 . LEU A 1 18 ? 8.999 -12.794 -2.249 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 18 ATOM 39340 C CD2 . LEU A 1 18 ? 8.636 -14.455 -4.132 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 18 ATOM 39341 H H . LEU A 1 18 ? 6.671 -11.091 -5.393 1.00 0.00 ? ? ? ? ? 18 LEU A H 18 ATOM 39342 H HA . LEU A 1 18 ? 5.763 -13.859 -5.023 1.00 0.00 ? ? ? ? ? 18 LEU A HA 18 ATOM 39343 H HB2 . LEU A 1 18 ? 6.530 -12.143 -2.697 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 18 ATOM 39344 H HB3 . LEU A 1 18 ? 6.404 -13.888 -2.805 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 18 ATOM 39345 H HG . LEU A 1 18 ? 8.543 -12.337 -4.273 1.00 0.00 ? ? ? ? ? 18 LEU A HG 18 ATOM 39346 H HD11 . LEU A 1 18 ? 8.611 -11.875 -1.809 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 18 ATOM 39347 H HD12 . LEU A 1 18 ? 8.860 -13.618 -1.550 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 18 ATOM 39348 H HD13 . LEU A 1 18 ? 10.061 -12.674 -2.463 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 18 ATOM 39349 H HD21 . LEU A 1 18 ? 7.758 -14.923 -4.577 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 18 ATOM 39350 H HD22 . LEU A 1 18 ? 9.401 -14.318 -4.895 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 18 ATOM 39351 H HD23 . LEU A 1 18 ? 9.025 -15.094 -3.338 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 18 ATOM 39352 N N . LEU A 1 19 ? 4.509 -11.119 -3.677 1.00 0.00 ? ? ? ? ? 19 LEU A N 18 ATOM 39353 C CA . LEU A 1 19 ? 3.267 -10.430 -3.372 1.00 0.00 ? ? ? ? ? 19 LEU A CA 18 ATOM 39354 C C . LEU A 1 19 ? 3.199 -9.129 -4.174 1.00 0.00 ? ? ? ? ? 19 LEU A C 18 ATOM 39355 O O . LEU A 1 19 ? 4.175 -8.383 -4.238 1.00 0.00 ? ? ? ? ? 19 LEU A O 18 ATOM 39356 C CB . LEU A 1 19 ? 3.124 -10.229 -1.862 1.00 0.00 ? ? ? ? ? 19 LEU A CB 18 ATOM 39357 C CG . LEU A 1 19 ? 1.700 -10.303 -1.307 1.00 0.00 ? ? ? ? ? 19 LEU A CG 18 ATOM 39358 C CD1 . LEU A 1 19 ? 0.683 -9.816 -2.341 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 18 ATOM 39359 C CD2 . LEU A 1 19 ? 1.379 -11.713 -0.808 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 18 ATOM 39360 H H . LEU A 1 19 ? 5.335 -10.675 -3.331 1.00 0.00 ? ? ? ? ? 19 LEU A H 18 ATOM 39361 H HA . LEU A 1 19 ? 2.449 -11.075 -3.690 1.00 0.00 ? ? ? ? ? 19 LEU A HA 18 ATOM 39362 H HB2 . LEU A 1 19 ? 3.729 -10.981 -1.356 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 18 ATOM 39363 H HB3 . LEU A 1 19 ? 3.543 -9.256 -1.603 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 18 ATOM 39364 H HG . LEU A 1 19 ? 1.632 -9.635 -0.449 1.00 0.00 ? ? ? ? ? 19 LEU A HG 18 ATOM 39365 H HD11 . LEU A 1 19 ? 0.993 -8.844 -2.726 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 18 ATOM 39366 H HD12 . LEU A 1 19 ? 0.628 -10.531 -3.162 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 18 ATOM 39367 H HD13 . LEU A 1 19 ? -0.297 -9.725 -1.872 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 18 ATOM 39368 H HD21 . LEU A 1 19 ? 1.732 -11.825 0.217 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 18 ATOM 39369 H HD22 . LEU A 1 19 ? 0.301 -11.873 -0.840 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 18 ATOM 39370 H HD23 . LEU A 1 19 ? 1.874 -12.446 -1.445 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 18 ATOM 39371 N N . HIS A 1 20 ? 2.038 -8.897 -4.767 1.00 0.00 ? ? ? ? ? 20 HIS A N 18 ATOM 39372 C CA . HIS A 1 20 ? 1.830 -7.699 -5.563 1.00 0.00 ? ? ? ? ? 20 HIS A CA 18 ATOM 39373 C C . HIS A 1 20 ? 1.472 -6.529 -4.645 1.00 0.00 ? ? ? ? ? 20 HIS A C 18 ATOM 39374 O O . HIS A 1 20 ? 0.958 -6.731 -3.547 1.00 0.00 ? ? ? ? ? 20 HIS A O 18 ATOM 39375 C CB . HIS A 1 20 ? 0.780 -7.944 -6.649 1.00 0.00 ? ? ? ? ? 20 HIS A CB 18 ATOM 39376 C CG . HIS A 1 20 ? 1.287 -8.744 -7.825 1.00 0.00 ? ? ? ? ? 20 HIS A CG 18 ATOM 39377 N ND1 . HIS A 1 20 ? 0.603 -8.828 -9.025 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 18 ATOM 39378 C CD2 . HIS A 1 20 ? 2.417 -9.493 -7.972 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 18 ATOM 39379 C CE1 . HIS A 1 20 ? 1.299 -9.596 -9.850 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 18 ATOM 39380 N NE2 . HIS A 1 20 ? 2.423 -10.008 -9.195 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 18 ATOM 39381 H H . HIS A 1 20 ? 1.249 -9.509 -4.710 1.00 0.00 ? ? ? ? ? 20 HIS A H 18 ATOM 39382 H HA . HIS A 1 20 ? 2.777 -7.485 -6.059 1.00 0.00 ? ? ? ? ? 20 HIS A HA 18 ATOM 39383 H HB2 . HIS A 1 20 ? -0.070 -8.465 -6.207 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 18 ATOM 39384 H HB3 . HIS A 1 20 ? 0.412 -6.982 -7.008 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 18 ATOM 39385 H HD1 . HIS A 1 20 ? -0.268 -8.384 -9.234 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 18 ATOM 39386 H HD2 . HIS A 1 20 ? 3.185 -9.643 -7.213 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 18 ATOM 39387 H HE1 . HIS A 1 20 ? 1.022 -9.854 -10.872 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 18 ATOM 39388 N N . ILE A 1 21 ? 1.759 -5.329 -5.130 1.00 0.00 ? ? ? ? ? 21 ILE A N 18 ATOM 39389 C CA . ILE A 1 21 ? 1.474 -4.126 -4.367 1.00 0.00 ? ? ? ? ? 21 ILE A CA 18 ATOM 39390 C C . ILE A 1 21 ? 0.595 -3.193 -5.203 1.00 0.00 ? ? ? ? ? 21 ILE A C 18 ATOM 39391 O O . ILE A 1 21 ? 0.798 -3.059 -6.408 1.00 0.00 ? ? ? ? ? 21 ILE A O 18 ATOM 39392 C CB . ILE A 1 21 ? 2.773 -3.478 -3.884 1.00 0.00 ? ? ? ? ? 21 ILE A CB 18 ATOM 39393 C CG1 . ILE A 1 21 ? 3.751 -4.532 -3.361 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 18 ATOM 39394 C CG2 . ILE A 1 21 ? 2.490 -2.393 -2.843 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 18 ATOM 39395 C CD1 . ILE A 1 21 ? 3.552 -4.770 -1.863 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 18 ATOM 39396 H H . ILE A 1 21 ? 2.178 -5.173 -6.025 1.00 0.00 ? ? ? ? ? 21 ILE A H 18 ATOM 39397 H HA . ILE A 1 21 ? 0.915 -4.426 -3.481 1.00 0.00 ? ? ? ? ? 21 ILE A HA 18 ATOM 39398 H HB . ILE A 1 21 ? 3.249 -2.991 -4.735 1.00 0.00 ? ? ? ? ? 21 ILE A HB 18 ATOM 39399 H HG12 . ILE A 1 21 ? 3.607 -5.467 -3.903 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 18 ATOM 39400 H HG13 . ILE A 1 21 ? 4.774 -4.209 -3.549 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 18 ATOM 39401 H HG21 . ILE A 1 21 ? 2.119 -1.498 -3.343 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 18 ATOM 39402 H HG22 . ILE A 1 21 ? 1.741 -2.752 -2.138 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 18 ATOM 39403 H HG23 . ILE A 1 21 ? 3.409 -2.155 -2.307 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 18 ATOM 39404 H HD11 . ILE A 1 21 ? 3.728 -3.841 -1.321 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 18 ATOM 39405 H HD12 . ILE A 1 21 ? 2.532 -5.109 -1.681 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 18 ATOM 39406 H HD13 . ILE A 1 21 ? 4.254 -5.530 -1.519 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 18 ATOM 39407 N N . SER A 1 22 ? -0.363 -2.574 -4.529 1.00 0.00 ? ? ? ? ? 22 SER A N 18 ATOM 39408 C CA . SER A 1 22 ? -1.273 -1.658 -5.194 1.00 0.00 ? ? ? ? ? 22 SER A CA 18 ATOM 39409 C C . SER A 1 22 ? -1.754 -0.590 -4.210 1.00 0.00 ? ? ? ? ? 22 SER A C 18 ATOM 39410 O O . SER A 1 22 ? -2.196 -0.911 -3.107 1.00 0.00 ? ? ? ? ? 22 SER A O 18 ATOM 39411 C CB . SER A 1 22 ? -2.467 -2.405 -5.792 1.00 0.00 ? ? ? ? ? 22 SER A CB 18 ATOM 39412 O OG . SER A 1 22 ? -2.871 -1.853 -7.042 1.00 0.00 ? ? ? ? ? 22 SER A OG 18 ATOM 39413 H H . SER A 1 22 ? -0.521 -2.689 -3.548 1.00 0.00 ? ? ? ? ? 22 SER A H 18 ATOM 39414 H HA . SER A 1 22 ? -0.691 -1.204 -5.996 1.00 0.00 ? ? ? ? ? 22 SER A HA 18 ATOM 39415 H HB2 . SER A 1 22 ? -2.208 -3.455 -5.926 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 18 ATOM 39416 H HB3 . SER A 1 22 ? -3.303 -2.370 -5.093 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 18 ATOM 39417 H HG . SER A 1 22 ? -3.394 -2.529 -7.561 1.00 0.00 ? ? ? ? ? 22 SER A HG 18 ATOM 39418 N N . PRO A 1 23 ? -1.649 0.691 -4.654 1.00 0.00 ? ? ? ? ? 23 PRO A N 18 ATOM 39419 C CA . PRO A 1 23 ? -1.114 0.984 -5.973 1.00 0.00 ? ? ? ? ? 23 PRO A CA 18 ATOM 39420 C C . PRO A 1 23 ? 0.406 0.814 -5.999 1.00 0.00 ? ? ? ? ? 23 PRO A C 18 ATOM 39421 O O . PRO A 1 23 ? 1.016 0.493 -4.980 1.00 0.00 ? ? ? ? ? 23 PRO A O 18 ATOM 39422 C CB . PRO A 1 23 ? -1.558 2.407 -6.270 1.00 0.00 ? ? ? ? ? 23 PRO A CB 18 ATOM 39423 C CG . PRO A 1 23 ? -1.922 3.019 -4.927 1.00 0.00 ? ? ? ? ? 23 PRO A CG 18 ATOM 39424 C CD . PRO A 1 23 ? -2.035 1.890 -3.916 1.00 0.00 ? ? ? ? ? 23 PRO A CD 18 ATOM 39425 H HA . PRO A 1 23 ? -1.474 0.336 -6.645 1.00 0.00 ? ? ? ? ? 23 PRO A HA 18 ATOM 39426 H HB2 . PRO A 1 23 ? -0.760 2.972 -6.753 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 18 ATOM 39427 H HB3 . PRO A 1 23 ? -2.411 2.417 -6.948 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 18 ATOM 39428 H HG2 . PRO A 1 23 ? -1.163 3.736 -4.616 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 18 ATOM 39429 H HG3 . PRO A 1 23 ? -2.864 3.563 -4.998 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 18 ATOM 39430 H HD2 . PRO A 1 23 ? -1.379 2.057 -3.061 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 18 ATOM 39431 H HD3 . PRO A 1 23 ? -3.049 1.806 -3.527 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 18 ATOM 39432 N N . ALA A 1 24 ? 0.974 1.036 -7.175 1.00 0.00 ? ? ? ? ? 24 ALA A N 18 ATOM 39433 C CA . ALA A 1 24 ? 2.412 0.911 -7.347 1.00 0.00 ? ? ? ? ? 24 ALA A CA 18 ATOM 39434 C C . ALA A 1 24 ? 3.123 1.772 -6.301 1.00 0.00 ? ? ? ? ? 24 ALA A C 18 ATOM 39435 O O . ALA A 1 24 ? 3.271 1.363 -5.151 1.00 0.00 ? ? ? ? ? 24 ALA A O 18 ATOM 39436 C CB . ALA A 1 24 ? 2.791 1.299 -8.777 1.00 0.00 ? ? ? ? ? 24 ALA A CB 18 ATOM 39437 H H . ALA A 1 24 ? 0.471 1.296 -7.999 1.00 0.00 ? ? ? ? ? 24 ALA A H 18 ATOM 39438 H HA . ALA A 1 24 ? 2.676 -0.134 -7.185 1.00 0.00 ? ? ? ? ? 24 ALA A HA 18 ATOM 39439 H HB1 . ALA A 1 24 ? 3.792 1.728 -8.784 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 18 ATOM 39440 H HB2 . ALA A 1 24 ? 2.770 0.413 -9.412 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 18 ATOM 39441 H HB3 . ALA A 1 24 ? 2.079 2.033 -9.155 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 18 ATOM 39442 N N . GLU A 1 25 ? 3.544 2.950 -6.738 1.00 0.00 ? ? ? ? ? 25 GLU A N 18 ATOM 39443 C CA . GLU A 1 25 ? 4.236 3.873 -5.854 1.00 0.00 ? ? ? ? ? 25 GLU A CA 18 ATOM 39444 C C . GLU A 1 25 ? 3.581 5.255 -5.912 1.00 0.00 ? ? ? ? ? 25 GLU A C 18 ATOM 39445 O O . GLU A 1 25 ? 4.222 6.233 -6.292 1.00 0.00 ? ? ? ? ? 25 GLU A O 18 ATOM 39446 C CB . GLU A 1 25 ? 5.723 3.955 -6.203 1.00 0.00 ? ? ? ? ? 25 GLU A CB 18 ATOM 39447 C CG . GLU A 1 25 ? 5.926 4.060 -7.716 1.00 0.00 ? ? ? ? ? 25 GLU A CG 18 ATOM 39448 C CD . GLU A 1 25 ? 6.487 2.756 -8.286 1.00 0.00 ? ? ? ? ? 25 GLU A CD 18 ATOM 39449 O OE1 . GLU A 1 25 ? 5.903 1.698 -7.964 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 18 ATOM 39450 O OE2 . GLU A 1 25 ? 7.487 2.845 -9.030 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 18 ATOM 39451 H H . GLU A 1 25 ? 3.419 3.276 -7.675 1.00 0.00 ? ? ? ? ? 25 GLU A H 18 ATOM 39452 H HA . GLU A 1 25 ? 4.126 3.453 -4.854 1.00 0.00 ? ? ? ? ? 25 GLU A HA 18 ATOM 39453 H HB2 . GLU A 1 25 ? 6.168 4.821 -5.712 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 18 ATOM 39454 H HB3 . GLU A 1 25 ? 6.239 3.074 -5.824 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 18 ATOM 39455 H HG2 . GLU A 1 25 ? 4.977 4.294 -8.199 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 18 ATOM 39456 H HG3 . GLU A 1 25 ? 6.607 4.881 -7.939 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 18 ATOM 39457 N N . GLU A 1 26 ? 2.313 5.290 -5.529 1.00 0.00 ? ? ? ? ? 26 GLU A N 18 ATOM 39458 C CA . GLU A 1 26 ? 1.565 6.536 -5.532 1.00 0.00 ? ? ? ? ? 26 GLU A CA 18 ATOM 39459 C C . GLU A 1 26 ? 0.310 6.404 -4.667 1.00 0.00 ? ? ? ? ? 26 GLU A C 18 ATOM 39460 O O . GLU A 1 26 ? -0.671 5.789 -5.081 1.00 0.00 ? ? ? ? ? 26 GLU A O 18 ATOM 39461 C CB . GLU A 1 26 ? 1.206 6.956 -6.959 1.00 0.00 ? ? ? ? ? 26 GLU A CB 18 ATOM 39462 C CG . GLU A 1 26 ? 0.279 5.931 -7.615 1.00 0.00 ? ? ? ? ? 26 GLU A CG 18 ATOM 39463 C CD . GLU A 1 26 ? -1.102 6.532 -7.881 1.00 0.00 ? ? ? ? ? 26 GLU A CD 18 ATOM 39464 O OE1 . GLU A 1 26 ? -1.998 6.289 -7.043 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 18 ATOM 39465 O OE2 . GLU A 1 26 ? -1.232 7.222 -8.916 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 18 ATOM 39466 H H . GLU A 1 26 ? 1.800 4.490 -5.221 1.00 0.00 ? ? ? ? ? 26 GLU A H 18 ATOM 39467 H HA . GLU A 1 26 ? 2.236 7.278 -5.099 1.00 0.00 ? ? ? ? ? 26 GLU A HA 18 ATOM 39468 H HB2 . GLU A 1 26 ? 0.722 7.932 -6.943 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 18 ATOM 39469 H HB3 . GLU A 1 26 ? 2.116 7.061 -7.551 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 18 ATOM 39470 H HG2 . GLU A 1 26 ? 0.717 5.588 -8.553 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 18 ATOM 39471 H HG3 . GLU A 1 26 ? 0.182 5.058 -6.970 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 18 ATOM 39472 N N . LEU A 1 27 ? 0.383 6.991 -3.481 1.00 0.00 ? ? ? ? ? 27 LEU A N 18 ATOM 39473 C CA . LEU A 1 27 ? -0.735 6.946 -2.555 1.00 0.00 ? ? ? ? ? 27 LEU A CA 18 ATOM 39474 C C . LEU A 1 27 ? -1.492 8.275 -2.611 1.00 0.00 ? ? ? ? ? 27 LEU A C 18 ATOM 39475 O O . LEU A 1 27 ? -0.882 9.337 -2.720 1.00 0.00 ? ? ? ? ? 27 LEU A O 18 ATOM 39476 C CB . LEU A 1 27 ? -0.254 6.572 -1.151 1.00 0.00 ? ? ? ? ? 27 LEU A CB 18 ATOM 39477 C CG . LEU A 1 27 ? -0.022 5.081 -0.897 1.00 0.00 ? ? ? ? ? 27 LEU A CG 18 ATOM 39478 C CD1 . LEU A 1 27 ? 0.717 4.859 0.424 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 18 ATOM 39479 C CD2 . LEU A 1 27 ? -1.340 4.305 -0.954 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 18 ATOM 39480 H H . LEU A 1 27 ? 1.185 7.489 -3.152 1.00 0.00 ? ? ? ? ? 27 LEU A H 18 ATOM 39481 H HA . LEU A 1 27 ? -1.404 6.153 -2.888 1.00 0.00 ? ? ? ? ? 27 LEU A HA 18 ATOM 39482 H HB2 . LEU A 1 27 ? 0.678 7.103 -0.955 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 18 ATOM 39483 H HB3 . LEU A 1 27 ? -0.985 6.935 -0.429 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 18 ATOM 39484 H HG . LEU A 1 27 ? 0.615 4.694 -1.692 1.00 0.00 ? ? ? ? ? 27 LEU A HG 18 ATOM 39485 H HD11 . LEU A 1 27 ? 0.215 5.411 1.219 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 18 ATOM 39486 H HD12 . LEU A 1 27 ? 0.719 3.796 0.665 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 18 ATOM 39487 H HD13 . LEU A 1 27 ? 1.744 5.211 0.329 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 18 ATOM 39488 H HD21 . LEU A 1 27 ? -2.143 4.974 -1.261 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 18 ATOM 39489 H HD22 . LEU A 1 27 ? -1.250 3.491 -1.674 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 18 ATOM 39490 H HD23 . LEU A 1 27 ? -1.563 3.896 0.031 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 18 ATOM 39491 N N . TYR A 1 28 ? -2.811 8.171 -2.535 1.00 0.00 ? ? ? ? ? 28 TYR A N 18 ATOM 39492 C CA . TYR A 1 28 ? -3.657 9.352 -2.576 1.00 0.00 ? ? ? ? ? 28 TYR A CA 18 ATOM 39493 C C . TYR A 1 28 ? -4.680 9.333 -1.438 1.00 0.00 ? ? ? ? ? 28 TYR A C 18 ATOM 39494 O O . TYR A 1 28 ? -5.769 8.781 -1.587 1.00 0.00 ? ? ? ? ? 28 TYR A O 18 ATOM 39495 C CB . TYR A 1 28 ? -4.399 9.292 -3.913 1.00 0.00 ? ? ? ? ? 28 TYR A CB 18 ATOM 39496 C CG . TYR A 1 28 ? -3.732 10.097 -5.031 1.00 0.00 ? ? ? ? ? 28 TYR A CG 18 ATOM 39497 C CD1 . TYR A 1 28 ? -3.545 9.527 -6.274 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 18 ATOM 39498 C CD2 . TYR A 1 28 ? -3.317 11.391 -4.796 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 18 ATOM 39499 C CE1 . TYR A 1 28 ? -2.917 10.284 -7.326 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 18 ATOM 39500 C CE2 . TYR A 1 28 ? -2.689 12.148 -5.848 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 18 ATOM 39501 C CZ . TYR A 1 28 ? -2.520 11.557 -7.061 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 18 ATOM 39502 O OH . TYR A 1 28 ? -1.927 12.272 -8.054 1.00 0.00 ? ? ? ? ? 28 TYR A OH 18 ATOM 39503 H H . TYR A 1 28 ? -3.300 7.304 -2.447 1.00 0.00 ? ? ? ? ? 28 TYR A H 18 ATOM 39504 H HA . TYR A 1 28 ? -3.019 10.228 -2.466 1.00 0.00 ? ? ? ? ? 28 TYR A HA 18 ATOM 39505 H HB2 . TYR A 1 28 ? -4.479 8.251 -4.227 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 18 ATOM 39506 H HB3 . TYR A 1 28 ? -5.415 9.661 -3.770 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 18 ATOM 39507 H HD1 . TYR A 1 28 ? -3.873 8.504 -6.459 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 18 ATOM 39508 H HD2 . TYR A 1 28 ? -3.464 11.841 -3.814 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 18 ATOM 39509 H HE1 . TYR A 1 28 ? -2.764 9.846 -8.312 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 18 ATOM 39510 H HE2 . TYR A 1 28 ? -2.356 13.172 -5.676 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 18 ATOM 39511 H HH . TYR A 1 28 ? -2.594 12.884 -8.480 1.00 0.00 ? ? ? ? ? 28 TYR A HH 18 ATOM 39512 N N . PHE A 1 29 ? -4.293 9.943 -0.327 1.00 0.00 ? ? ? ? ? 29 PHE A N 18 ATOM 39513 C CA . PHE A 1 29 ? -5.163 10.003 0.835 1.00 0.00 ? ? ? ? ? 29 PHE A CA 18 ATOM 39514 C C . PHE A 1 29 ? -6.319 10.978 0.605 1.00 0.00 ? ? ? ? ? 29 PHE A C 18 ATOM 39515 O O . PHE A 1 29 ? -6.231 12.148 0.972 1.00 0.00 ? ? ? ? ? 29 PHE A O 18 ATOM 39516 C CB . PHE A 1 29 ? -4.313 10.505 2.004 1.00 0.00 ? ? ? ? ? 29 PHE A CB 18 ATOM 39517 C CG . PHE A 1 29 ? -3.363 9.453 2.580 1.00 0.00 ? ? ? ? ? 29 PHE A CG 18 ATOM 39518 C CD1 . PHE A 1 29 ? -2.116 9.304 2.058 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 18 ATOM 39519 C CD2 . PHE A 1 29 ? -3.766 8.666 3.614 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 18 ATOM 39520 C CE1 . PHE A 1 29 ? -1.234 8.328 2.593 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 18 ATOM 39521 C CE2 . PHE A 1 29 ? -2.884 7.690 4.148 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 18 ATOM 39522 C CZ . PHE A 1 29 ? -1.637 7.541 3.627 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 18 ATOM 39523 H H . PHE A 1 29 ? -3.406 10.389 -0.215 1.00 0.00 ? ? ? ? ? 29 PHE A H 18 ATOM 39524 H HA . PHE A 1 29 ? -5.561 9.000 0.994 1.00 0.00 ? ? ? ? ? 29 PHE A HA 18 ATOM 39525 H HB2 . PHE A 1 29 ? -3.729 11.364 1.673 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 18 ATOM 39526 H HB3 . PHE A 1 29 ? -4.974 10.856 2.796 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 18 ATOM 39527 H HD1 . PHE A 1 29 ? -1.793 9.935 1.230 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 18 ATOM 39528 H HD2 . PHE A 1 29 ? -4.765 8.786 4.032 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 18 ATOM 39529 H HE1 . PHE A 1 29 ? -0.235 8.209 2.175 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 18 ATOM 39530 H HE2 . PHE A 1 29 ? -3.207 7.059 4.977 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 18 ATOM 39531 H HZ . PHE A 1 29 ? -0.961 6.792 4.037 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 18 ATOM 39532 N N . GLY A 1 30 ? -7.377 10.459 -0.001 1.00 0.00 ? ? ? ? ? 30 GLY A N 18 ATOM 39533 C CA . GLY A 1 30 ? -8.549 11.269 -0.285 1.00 0.00 ? ? ? ? ? 30 GLY A CA 18 ATOM 39534 C C . GLY A 1 30 ? -8.199 12.435 -1.211 1.00 0.00 ? ? ? ? ? 30 GLY A C 18 ATOM 39535 O O . GLY A 1 30 ? -7.163 13.076 -1.044 1.00 0.00 ? ? ? ? ? 30 GLY A O 18 ATOM 39536 H H . GLY A 1 30 ? -7.440 9.505 -0.296 1.00 0.00 ? ? ? ? ? 30 GLY A H 18 ATOM 39537 H HA2 . GLY A 1 30 ? -9.319 10.651 -0.747 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 18 ATOM 39538 H HA3 . GLY A 1 30 ? -8.965 11.652 0.647 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 18 ATOM 39539 N N . SER A 1 31 ? -9.084 12.674 -2.168 1.00 0.00 ? ? ? ? ? 31 SER A N 18 ATOM 39540 C CA . SER A 1 31 ? -8.881 13.752 -3.121 1.00 0.00 ? ? ? ? ? 31 SER A CA 18 ATOM 39541 C C . SER A 1 31 ? -9.983 14.802 -2.966 1.00 0.00 ? ? ? ? ? 31 SER A C 18 ATOM 39542 O O . SER A 1 31 ? -11.151 14.526 -3.237 1.00 0.00 ? ? ? ? ? 31 SER A O 18 ATOM 39543 C CB . SER A 1 31 ? -8.853 13.221 -4.556 1.00 0.00 ? ? ? ? ? 31 SER A CB 18 ATOM 39544 O OG . SER A 1 31 ? -8.008 12.080 -4.686 1.00 0.00 ? ? ? ? ? 31 SER A OG 18 ATOM 39545 H H . SER A 1 31 ? -9.924 12.148 -2.297 1.00 0.00 ? ? ? ? ? 31 SER A H 18 ATOM 39546 H HA . SER A 1 31 ? -7.909 14.178 -2.873 1.00 0.00 ? ? ? ? ? 31 SER A HA 18 ATOM 39547 H HB2 . SER A 1 31 ? -9.865 12.960 -4.866 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 18 ATOM 39548 H HB3 . SER A 1 31 ? -8.506 14.007 -5.227 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 18 ATOM 39549 H HG . SER A 1 31 ? -7.941 11.812 -5.647 1.00 0.00 ? ? ? ? ? 31 SER A HG 18 ATOM 39550 N N . ILE A 1 32 ? -9.573 15.984 -2.531 1.00 0.00 ? ? ? ? ? 32 ILE A N 18 ATOM 39551 C CA . ILE A 1 32 ? -10.511 17.077 -2.336 1.00 0.00 ? ? ? ? ? 32 ILE A CA 18 ATOM 39552 C C . ILE A 1 32 ? -11.472 16.722 -1.200 1.00 0.00 ? ? ? ? ? 32 ILE A C 18 ATOM 39553 O O . ILE A 1 32 ? -11.364 17.259 -0.099 1.00 0.00 ? ? ? ? ? 32 ILE A O 18 ATOM 39554 C CB . ILE A 1 32 ? -11.213 17.421 -3.651 1.00 0.00 ? ? ? ? ? 32 ILE A CB 18 ATOM 39555 C CG1 . ILE A 1 32 ? -10.205 17.875 -4.709 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 18 ATOM 39556 C CG2 . ILE A 1 32 ? -12.316 18.457 -3.429 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 18 ATOM 39557 C CD1 . ILE A 1 32 ? -10.408 17.116 -6.022 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 18 ATOM 39558 H H . ILE A 1 32 ? -8.621 16.200 -2.313 1.00 0.00 ? ? ? ? ? 32 ILE A H 18 ATOM 39559 H HA . ILE A 1 32 ? -9.935 17.953 -2.040 1.00 0.00 ? ? ? ? ? 32 ILE A HA 18 ATOM 39560 H HB . ILE A 1 32 ? -11.691 16.517 -4.030 1.00 0.00 ? ? ? ? ? 32 ILE A HB 18 ATOM 39561 H HG12 . ILE A 1 32 ? -10.312 18.945 -4.883 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 18 ATOM 39562 H HG13 . ILE A 1 32 ? -9.191 17.711 -4.343 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 18 ATOM 39563 H HG21 . ILE A 1 32 ? -13.287 18.002 -3.627 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 18 ATOM 39564 H HG22 . ILE A 1 32 ? -12.283 18.808 -2.398 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 18 ATOM 39565 H HG23 . ILE A 1 32 ? -12.165 19.299 -4.104 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 18 ATOM 39566 H HD11 . ILE A 1 32 ? -10.382 17.819 -6.855 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 18 ATOM 39567 H HD12 . ILE A 1 32 ? -9.614 16.380 -6.143 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 18 ATOM 39568 H HD13 . ILE A 1 32 ? -11.373 16.610 -6.003 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 18 ATOM 39569 N N . GLU A 1 33 ? -12.392 15.818 -1.507 1.00 0.00 ? ? ? ? ? 33 GLU A N 18 ATOM 39570 C CA . GLU A 1 33 ? -13.372 15.385 -0.526 1.00 0.00 ? ? ? ? ? 33 GLU A CA 18 ATOM 39571 C C . GLU A 1 33 ? -14.061 14.102 -0.995 1.00 0.00 ? ? ? ? ? 33 GLU A C 18 ATOM 39572 O O . GLU A 1 33 ? -15.048 14.156 -1.727 1.00 0.00 ? ? ? ? ? 33 GLU A O 18 ATOM 39573 C CB . GLU A 1 33 ? -14.395 16.488 -0.249 1.00 0.00 ? ? ? ? ? 33 GLU A CB 18 ATOM 39574 C CG . GLU A 1 33 ? -14.177 17.104 1.134 1.00 0.00 ? ? ? ? ? 33 GLU A CG 18 ATOM 39575 C CD . GLU A 1 33 ? -14.952 16.334 2.206 1.00 0.00 ? ? ? ? ? 33 GLU A CD 18 ATOM 39576 O OE1 . GLU A 1 33 ? -16.199 16.382 2.149 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 18 ATOM 39577 O OE2 . GLU A 1 33 ? -14.279 15.716 3.058 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 18 ATOM 39578 H H . GLU A 1 33 ? -12.473 15.386 -2.405 1.00 0.00 ? ? ? ? ? 33 GLU A H 18 ATOM 39579 H HA . GLU A 1 33 ? -12.804 15.188 0.384 1.00 0.00 ? ? ? ? ? 33 GLU A HA 18 ATOM 39580 H HB2 . GLU A 1 33 ? -14.316 17.262 -1.012 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 18 ATOM 39581 H HB3 . GLU A 1 33 ? -15.403 16.078 -0.313 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 18 ATOM 39582 H HG2 . GLU A 1 33 ? -13.114 17.099 1.375 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 18 ATOM 39583 H HG3 . GLU A 1 33 ? -14.497 18.146 1.127 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 18 ATOM 39584 N N . SER A 1 34 ? -13.514 12.979 -0.553 1.00 0.00 ? ? ? ? ? 34 SER A N 18 ATOM 39585 C CA . SER A 1 34 ? -14.065 11.685 -0.918 1.00 0.00 ? ? ? ? ? 34 SER A CA 18 ATOM 39586 C C . SER A 1 34 ? -14.369 10.871 0.341 1.00 0.00 ? ? ? ? ? 34 SER A C 18 ATOM 39587 O O . SER A 1 34 ? -14.446 9.644 0.288 1.00 0.00 ? ? ? ? ? 34 SER A O 18 ATOM 39588 C CB . SER A 1 34 ? -13.105 10.915 -1.829 1.00 0.00 ? ? ? ? ? 34 SER A CB 18 ATOM 39589 O OG . SER A 1 34 ? -13.797 10.178 -2.832 1.00 0.00 ? ? ? ? ? 34 SER A OG 18 ATOM 39590 H H . SER A 1 34 ? -12.712 12.944 0.043 1.00 0.00 ? ? ? ? ? 34 SER A H 18 ATOM 39591 H HA . SER A 1 34 ? -14.983 11.905 -1.463 1.00 0.00 ? ? ? ? ? 34 SER A HA 18 ATOM 39592 H HB2 . SER A 1 34 ? -12.416 11.615 -2.303 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 18 ATOM 39593 H HB3 . SER A 1 34 ? -12.503 10.234 -1.227 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 18 ATOM 39594 H HG . SER A 1 34 ? -13.794 9.204 -2.605 1.00 0.00 ? ? ? ? ? 34 SER A HG 18 ATOM 39595 N N . GLY A 1 35 ? -14.533 11.587 1.444 1.00 0.00 ? ? ? ? ? 35 GLY A N 18 ATOM 39596 C CA . GLY A 1 35 ? -14.827 10.946 2.715 1.00 0.00 ? ? ? ? ? 35 GLY A CA 18 ATOM 39597 C C . GLY A 1 35 ? -13.695 10.004 3.129 1.00 0.00 ? ? ? ? ? 35 GLY A C 18 ATOM 39598 O O . GLY A 1 35 ? -13.165 9.263 2.302 1.00 0.00 ? ? ? ? ? 35 GLY A O 18 ATOM 39599 H H . GLY A 1 35 ? -14.469 12.584 1.478 1.00 0.00 ? ? ? ? ? 35 GLY A H 18 ATOM 39600 H HA2 . GLY A 1 35 ? -14.973 11.705 3.483 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 18 ATOM 39601 H HA3 . GLY A 1 35 ? -15.760 10.387 2.637 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 18 ATOM 39602 N N . GLU A 1 36 ? -13.357 10.064 4.409 1.00 0.00 ? ? ? ? ? 36 GLU A N 18 ATOM 39603 C CA . GLU A 1 36 ? -12.297 9.225 4.943 1.00 0.00 ? ? ? ? ? 36 GLU A CA 18 ATOM 39604 C C . GLU A 1 36 ? -11.101 9.210 3.989 1.00 0.00 ? ? ? ? ? 36 GLU A C 18 ATOM 39605 O O . GLU A 1 36 ? -11.026 8.370 3.094 1.00 0.00 ? ? ? ? ? 36 GLU A O 18 ATOM 39606 C CB . GLU A 1 36 ? -12.803 7.806 5.210 1.00 0.00 ? ? ? ? ? 36 GLU A CB 18 ATOM 39607 C CG . GLU A 1 36 ? -12.628 7.431 6.683 1.00 0.00 ? ? ? ? ? 36 GLU A CG 18 ATOM 39608 C CD . GLU A 1 36 ? -13.319 6.102 6.995 1.00 0.00 ? ? ? ? ? 36 GLU A CD 18 ATOM 39609 O OE1 . GLU A 1 36 ? -14.556 6.134 7.175 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 18 ATOM 39610 O OE2 . GLU A 1 36 ? -12.595 5.084 7.047 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 18 ATOM 39611 H H . GLU A 1 36 ? -13.793 10.669 5.074 1.00 0.00 ? ? ? ? ? 36 GLU A H 18 ATOM 39612 H HA . GLU A 1 36 ? -12.011 9.687 5.888 1.00 0.00 ? ? ? ? ? 36 GLU A HA 18 ATOM 39613 H HB2 . GLU A 1 36 ? -13.855 7.733 4.935 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 18 ATOM 39614 H HB3 . GLU A 1 36 ? -12.260 7.099 4.584 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 18 ATOM 39615 H HG2 . GLU A 1 36 ? -11.567 7.357 6.920 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 18 ATOM 39616 H HG3 . GLU A 1 36 ? -13.042 8.217 7.314 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 18 ATOM 39617 N N . LYS A 1 37 ? -10.194 10.150 4.213 1.00 0.00 ? ? ? ? ? 37 LYS A N 18 ATOM 39618 C CA . LYS A 1 37 ? -9.005 10.256 3.385 1.00 0.00 ? ? ? ? ? 37 LYS A CA 18 ATOM 39619 C C . LYS A 1 37 ? -8.011 9.164 3.786 1.00 0.00 ? ? ? ? ? 37 LYS A C 18 ATOM 39620 O O . LYS A 1 37 ? -6.885 9.461 4.184 1.00 0.00 ? ? ? ? ? 37 LYS A O 18 ATOM 39621 C CB . LYS A 1 37 ? -8.427 11.671 3.456 1.00 0.00 ? ? ? ? ? 37 LYS A CB 18 ATOM 39622 C CG . LYS A 1 37 ? -9.540 12.720 3.428 1.00 0.00 ? ? ? ? ? 37 LYS A CG 18 ATOM 39623 C CD . LYS A 1 37 ? -8.981 14.103 3.091 1.00 0.00 ? ? ? ? ? 37 LYS A CD 18 ATOM 39624 C CE . LYS A 1 37 ? -9.796 15.205 3.771 1.00 0.00 ? ? ? ? ? 37 LYS A CE 18 ATOM 39625 N NZ . LYS A 1 37 ? -10.457 16.061 2.759 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 18 ATOM 39626 H H . LYS A 1 37 ? -10.262 10.830 4.943 1.00 0.00 ? ? ? ? ? 37 LYS A H 18 ATOM 39627 H HA . LYS A 1 37 ? -9.309 10.083 2.353 1.00 0.00 ? ? ? ? ? 37 LYS A HA 18 ATOM 39628 H HB2 . LYS A 1 37 ? -7.839 11.782 4.367 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 18 ATOM 39629 H HB3 . LYS A 1 37 ? -7.749 11.832 2.618 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 18 ATOM 39630 H HG2 . LYS A 1 37 ? -10.292 12.438 2.692 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 18 ATOM 39631 H HG3 . LYS A 1 37 ? -10.039 12.752 4.397 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 18 ATOM 39632 H HD2 . LYS A 1 37 ? -7.940 14.167 3.409 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 18 ATOM 39633 H HD3 . LYS A 1 37 ? -8.993 14.251 2.011 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 18 ATOM 39634 H HE2 . LYS A 1 37 ? -10.546 14.760 4.425 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 18 ATOM 39635 H HE3 . LYS A 1 37 ? -9.145 15.812 4.400 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 18 ATOM 39636 H HZ1 . LYS A 1 37 ? -11.441 15.882 2.763 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 18 ATOM 39637 H HZ2 . LYS A 1 37 ? -10.291 17.023 2.977 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 18 ATOM 39638 H HZ3 . LYS A 1 37 ? -10.084 15.855 1.854 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 18 ATOM 39639 N N . LYS A 1 38 ? -8.463 7.924 3.669 1.00 0.00 ? ? ? ? ? 38 LYS A N 18 ATOM 39640 C CA . LYS A 1 38 ? -7.627 6.787 4.014 1.00 0.00 ? ? ? ? ? 38 LYS A CA 18 ATOM 39641 C C . LYS A 1 38 ? -7.271 6.016 2.742 1.00 0.00 ? ? ? ? ? 38 LYS A C 18 ATOM 39642 O O . LYS A 1 38 ? -8.083 5.918 1.823 1.00 0.00 ? ? ? ? ? 38 LYS A O 18 ATOM 39643 C CB . LYS A 1 38 ? -8.306 5.929 5.084 1.00 0.00 ? ? ? ? ? 38 LYS A CB 18 ATOM 39644 C CG . LYS A 1 38 ? -9.532 5.213 4.515 1.00 0.00 ? ? ? ? ? 38 LYS A CG 18 ATOM 39645 C CD . LYS A 1 38 ? -9.145 3.867 3.898 1.00 0.00 ? ? ? ? ? 38 LYS A CD 18 ATOM 39646 C CE . LYS A 1 38 ? -9.937 2.724 4.536 1.00 0.00 ? ? ? ? ? 38 LYS A CE 18 ATOM 39647 N NZ . LYS A 1 38 ? -11.310 2.675 3.986 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 18 ATOM 39648 H H . LYS A 1 38 ? -9.380 7.692 3.344 1.00 0.00 ? ? ? ? ? 38 LYS A H 18 ATOM 39649 H HA . LYS A 1 38 ? -6.708 7.178 4.450 1.00 0.00 ? ? ? ? ? 38 LYS A HA 18 ATOM 39650 H HB2 . LYS A 1 38 ? -7.598 5.195 5.469 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 18 ATOM 39651 H HB3 . LYS A 1 38 ? -8.603 6.556 5.924 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 18 ATOM 39652 H HG2 . LYS A 1 38 ? -10.266 5.057 5.306 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 18 ATOM 39653 H HG3 . LYS A 1 38 ? -10.006 5.840 3.760 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 18 ATOM 39654 H HD2 . LYS A 1 38 ? -9.331 3.889 2.824 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 18 ATOM 39655 H HD3 . LYS A 1 38 ? -8.077 3.695 4.034 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 18 ATOM 39656 H HE2 . LYS A 1 38 ? -9.431 1.776 4.351 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 18 ATOM 39657 H HE3 . LYS A 1 38 ? -9.976 2.859 5.616 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 18 ATOM 39658 H HZ1 . LYS A 1 38 ? -11.786 3.528 4.200 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 18 ATOM 39659 H HZ2 . LYS A 1 38 ? -11.268 2.557 2.994 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 18 ATOM 39660 H HZ3 . LYS A 1 38 ? -11.804 1.906 4.392 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 18 ATOM 39661 N N . THR A 1 39 ? -6.055 5.489 2.728 1.00 0.00 ? ? ? ? ? 39 THR A N 18 ATOM 39662 C CA . THR A 1 39 ? -5.581 4.730 1.583 1.00 0.00 ? ? ? ? ? 39 THR A CA 18 ATOM 39663 C C . THR A 1 39 ? -5.530 3.238 1.917 1.00 0.00 ? ? ? ? ? 39 THR A C 18 ATOM 39664 O O . THR A 1 39 ? -4.959 2.845 2.934 1.00 0.00 ? ? ? ? ? 39 THR A O 18 ATOM 39665 C CB . THR A 1 39 ? -4.228 5.306 1.162 1.00 0.00 ? ? ? ? ? 39 THR A CB 18 ATOM 39666 O OG1 . THR A 1 39 ? -4.009 4.763 -0.138 1.00 0.00 ? ? ? ? ? 39 THR A OG1 18 ATOM 39667 C CG2 . THR A 1 39 ? -3.071 4.752 1.996 1.00 0.00 ? ? ? ? ? 39 THR A CG2 18 ATOM 39668 H H . THR A 1 39 ? -5.400 5.574 3.479 1.00 0.00 ? ? ? ? ? 39 THR A H 18 ATOM 39669 H HA . THR A 1 39 ? -6.297 4.851 0.770 1.00 0.00 ? ? ? ? ? 39 THR A HA 18 ATOM 39670 H HB . THR A 1 39 ? -4.242 6.395 1.190 1.00 0.00 ? ? ? ? ? 39 THR A HB 18 ATOM 39671 H HG1 . THR A 1 39 ? -4.025 3.764 -0.098 1.00 0.00 ? ? ? ? ? 39 THR A HG1 18 ATOM 39672 H HG21 . THR A 1 39 ? -3.134 3.665 2.029 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 18 ATOM 39673 H HG22 . THR A 1 39 ? -2.124 5.048 1.545 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 18 ATOM 39674 H HG23 . THR A 1 39 ? -3.130 5.151 3.009 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 18 ATOM 39675 N N . LEU A 1 40 ? -6.133 2.447 1.042 1.00 0.00 ? ? ? ? ? 40 LEU A N 18 ATOM 39676 C CA . LEU A 1 40 ? -6.164 1.007 1.231 1.00 0.00 ? ? ? ? ? 40 LEU A CA 18 ATOM 39677 C C . LEU A 1 40 ? -5.301 0.338 0.160 1.00 0.00 ? ? ? ? ? 40 LEU A C 18 ATOM 39678 O O . LEU A 1 40 ? -5.572 0.471 -1.033 1.00 0.00 ? ? ? ? ? 40 LEU A O 18 ATOM 39679 C CB . LEU A 1 40 ? -7.607 0.501 1.263 1.00 0.00 ? ? ? ? ? 40 LEU A CB 18 ATOM 39680 C CG . LEU A 1 40 ? -7.788 -1.016 1.180 1.00 0.00 ? ? ? ? ? 40 LEU A CG 18 ATOM 39681 C CD1 . LEU A 1 40 ? -6.714 -1.742 1.992 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 18 ATOM 39682 C CD2 . LEU A 1 40 ? -9.200 -1.424 1.604 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 18 ATOM 39683 H H . LEU A 1 40 ? -6.595 2.775 0.218 1.00 0.00 ? ? ? ? ? 40 LEU A H 18 ATOM 39684 H HA . LEU A 1 40 ? -5.727 0.796 2.208 1.00 0.00 ? ? ? ? ? 40 LEU A HA 18 ATOM 39685 H HB2 . LEU A 1 40 ? -8.075 0.853 2.183 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 18 ATOM 39686 H HB3 . LEU A 1 40 ? -8.149 0.957 0.435 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 18 ATOM 39687 H HG . LEU A 1 40 ? -7.664 -1.319 0.140 1.00 0.00 ? ? ? ? ? 40 LEU A HG 18 ATOM 39688 H HD11 . LEU A 1 40 ? -7.072 -1.900 3.009 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 18 ATOM 39689 H HD12 . LEU A 1 40 ? -6.497 -2.705 1.530 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 18 ATOM 39690 H HD13 . LEU A 1 40 ? -5.806 -1.138 2.016 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 18 ATOM 39691 H HD21 . LEU A 1 40 ? -9.373 -2.467 1.337 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 18 ATOM 39692 H HD22 . LEU A 1 40 ? -9.305 -1.303 2.682 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 18 ATOM 39693 H HD23 . LEU A 1 40 ? -9.929 -0.794 1.094 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 18 ATOM 39694 N N . ILE A 1 41 ? -4.279 -0.367 0.623 1.00 0.00 ? ? ? ? ? 41 ILE A N 18 ATOM 39695 C CA . ILE A 1 41 ? -3.374 -1.057 -0.281 1.00 0.00 ? ? ? ? ? 41 ILE A CA 18 ATOM 39696 C C . ILE A 1 41 ? -3.886 -2.478 -0.521 1.00 0.00 ? ? ? ? ? 41 ILE A C 18 ATOM 39697 O O . ILE A 1 41 ? -4.474 -3.089 0.371 1.00 0.00 ? ? ? ? ? 41 ILE A O 18 ATOM 39698 C CB . ILE A 1 41 ? -1.940 -1.000 0.250 1.00 0.00 ? ? ? ? ? 41 ILE A CB 18 ATOM 39699 C CG1 . ILE A 1 41 ? -1.415 0.437 0.260 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 18 ATOM 39700 C CG2 . ILE A 1 41 ? -1.026 -1.939 -0.540 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 18 ATOM 39701 C CD1 . ILE A 1 41 ? -0.320 0.613 1.313 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 18 ATOM 39702 H H . ILE A 1 41 ? -4.065 -0.470 1.594 1.00 0.00 ? ? ? ? ? 41 ILE A H 18 ATOM 39703 H HA . ILE A 1 41 ? -3.388 -0.520 -1.230 1.00 0.00 ? ? ? ? ? 41 ILE A HA 18 ATOM 39704 H HB . ILE A 1 41 ? -1.944 -1.349 1.282 1.00 0.00 ? ? ? ? ? 41 ILE A HB 18 ATOM 39705 H HG12 . ILE A 1 41 ? -1.022 0.691 -0.725 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 18 ATOM 39706 H HG13 . ILE A 1 41 ? -2.235 1.126 0.463 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 18 ATOM 39707 H HG21 . ILE A 1 41 ? -0.844 -2.843 0.041 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 18 ATOM 39708 H HG22 . ILE A 1 41 ? -1.505 -2.204 -1.483 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 18 ATOM 39709 H HG23 . ILE A 1 41 ? -0.079 -1.439 -0.741 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 18 ATOM 39710 H HD11 . ILE A 1 41 ? -0.763 0.979 2.240 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 18 ATOM 39711 H HD12 . ILE A 1 41 ? 0.166 -0.346 1.497 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 18 ATOM 39712 H HD13 . ILE A 1 41 ? 0.417 1.331 0.955 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 18 ATOM 39713 N N . VAL A 1 42 ? -3.644 -2.964 -1.729 1.00 0.00 ? ? ? ? ? 42 VAL A N 18 ATOM 39714 C CA . VAL A 1 42 ? -4.073 -4.303 -2.097 1.00 0.00 ? ? ? ? ? 42 VAL A CA 18 ATOM 39715 C C . VAL A 1 42 ? -2.844 -5.161 -2.406 1.00 0.00 ? ? ? ? ? 42 VAL A C 18 ATOM 39716 O O . VAL A 1 42 ? -1.998 -4.773 -3.209 1.00 0.00 ? ? ? ? ? 42 VAL A O 18 ATOM 39717 C CB . VAL A 1 42 ? -5.062 -4.234 -3.263 1.00 0.00 ? ? ? ? ? 42 VAL A CB 18 ATOM 39718 C CG1 . VAL A 1 42 ? -5.916 -5.501 -3.333 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 18 ATOM 39719 C CG2 . VAL A 1 42 ? -5.941 -2.985 -3.162 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 18 ATOM 39720 H H . VAL A 1 42 ? -3.165 -2.461 -2.449 1.00 0.00 ? ? ? ? ? 42 VAL A H 18 ATOM 39721 H HA . VAL A 1 42 ? -4.592 -4.730 -1.239 1.00 0.00 ? ? ? ? ? 42 VAL A HA 18 ATOM 39722 H HB . VAL A 1 42 ? -4.487 -4.165 -4.186 1.00 0.00 ? ? ? ? ? 42 VAL A HB 18 ATOM 39723 H HG11 . VAL A 1 42 ? -6.814 -5.302 -3.917 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 18 ATOM 39724 H HG12 . VAL A 1 42 ? -5.344 -6.299 -3.808 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 18 ATOM 39725 H HG13 . VAL A 1 42 ? -6.198 -5.806 -2.326 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 18 ATOM 39726 H HG21 . VAL A 1 42 ? -5.357 -2.107 -3.436 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 18 ATOM 39727 H HG22 . VAL A 1 42 ? -6.790 -3.083 -3.839 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 18 ATOM 39728 H HG23 . VAL A 1 42 ? -6.303 -2.877 -2.140 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 18 ATOM 39729 N N . LEU A 1 43 ? -2.786 -6.311 -1.752 1.00 0.00 ? ? ? ? ? 43 LEU A N 18 ATOM 39730 C CA . LEU A 1 43 ? -1.675 -7.227 -1.946 1.00 0.00 ? ? ? ? ? 43 LEU A CA 18 ATOM 39731 C C . LEU A 1 43 ? -2.182 -8.498 -2.631 1.00 0.00 ? ? ? ? ? 43 LEU A C 18 ATOM 39732 O O . LEU A 1 43 ? -2.853 -9.319 -2.007 1.00 0.00 ? ? ? ? ? 43 LEU A O 18 ATOM 39733 C CB . LEU A 1 43 ? -0.957 -7.488 -0.621 1.00 0.00 ? ? ? ? ? 43 LEU A CB 18 ATOM 39734 C CG . LEU A 1 43 ? -0.613 -6.250 0.211 1.00 0.00 ? ? ? ? ? 43 LEU A CG 18 ATOM 39735 C CD1 . LEU A 1 43 ? -0.343 -6.626 1.669 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 18 ATOM 39736 C CD2 . LEU A 1 43 ? 0.555 -5.481 -0.409 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 18 ATOM 39737 H H . LEU A 1 43 ? -3.479 -6.620 -1.100 1.00 0.00 ? ? ? ? ? 43 LEU A H 18 ATOM 39738 H HA . LEU A 1 43 ? -0.961 -6.739 -2.609 1.00 0.00 ? ? ? ? ? 43 LEU A HA 18 ATOM 39739 H HB2 . LEU A 1 43 ? -1.580 -8.146 -0.015 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 18 ATOM 39740 H HB3 . LEU A 1 43 ? -0.034 -8.028 -0.831 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 18 ATOM 39741 H HG . LEU A 1 43 ? -1.476 -5.584 0.205 1.00 0.00 ? ? ? ? ? 43 LEU A HG 18 ATOM 39742 H HD11 . LEU A 1 43 ? 0.270 -7.527 1.704 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 18 ATOM 39743 H HD12 . LEU A 1 43 ? 0.182 -5.809 2.163 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 18 ATOM 39744 H HD13 . LEU A 1 43 ? -1.289 -6.811 2.177 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 18 ATOM 39745 H HD21 . LEU A 1 43 ? 0.367 -5.328 -1.471 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 18 ATOM 39746 H HD22 . LEU A 1 43 ? 0.656 -4.514 0.085 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 18 ATOM 39747 H HD23 . LEU A 1 43 ? 1.475 -6.052 -0.281 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 18 ATOM 39748 N N . THR A 1 44 ? -1.841 -8.621 -3.906 1.00 0.00 ? ? ? ? ? 44 THR A N 18 ATOM 39749 C CA . THR A 1 44 ? -2.253 -9.779 -4.682 1.00 0.00 ? ? ? ? ? 44 THR A CA 18 ATOM 39750 C C . THR A 1 44 ? -1.122 -10.807 -4.747 1.00 0.00 ? ? ? ? ? 44 THR A C 18 ATOM 39751 O O . THR A 1 44 ? -0.115 -10.586 -5.419 1.00 0.00 ? ? ? ? ? 44 THR A O 18 ATOM 39752 C CB . THR A 1 44 ? -2.707 -9.287 -6.058 1.00 0.00 ? ? ? ? ? 44 THR A CB 18 ATOM 39753 O OG1 . THR A 1 44 ? -4.016 -8.772 -5.827 1.00 0.00 ? ? ? ? ? 44 THR A OG1 18 ATOM 39754 C CG2 . THR A 1 44 ? -2.927 -10.435 -7.046 1.00 0.00 ? ? ? ? ? 44 THR A CG2 18 ATOM 39755 H H . THR A 1 44 ? -1.295 -7.949 -4.406 1.00 0.00 ? ? ? ? ? 44 THR A H 18 ATOM 39756 H HA . THR A 1 44 ? -3.089 -10.255 -4.171 1.00 0.00 ? ? ? ? ? 44 THR A HA 18 ATOM 39757 H HB . THR A 1 44 ? -2.007 -8.555 -6.461 1.00 0.00 ? ? ? ? ? 44 THR A HB 18 ATOM 39758 H HG1 . THR A 1 44 ? -3.986 -8.067 -5.119 1.00 0.00 ? ? ? ? ? 44 THR A HG1 18 ATOM 39759 H HG21 . THR A 1 44 ? -2.250 -11.254 -6.808 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 18 ATOM 39760 H HG22 . THR A 1 44 ? -3.958 -10.783 -6.975 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 18 ATOM 39761 H HG23 . THR A 1 44 ? -2.731 -10.084 -8.059 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 18 ATOM 39762 N N . ASN A 1 45 ? -1.326 -11.909 -4.040 1.00 0.00 ? ? ? ? ? 45 ASN A N 18 ATOM 39763 C CA . ASN A 1 45 ? -0.336 -12.972 -4.009 1.00 0.00 ? ? ? ? ? 45 ASN A CA 18 ATOM 39764 C C . ASN A 1 45 ? -0.400 -13.761 -5.319 1.00 0.00 ? ? ? ? ? 45 ASN A C 18 ATOM 39765 O O . ASN A 1 45 ? -1.391 -14.434 -5.595 1.00 0.00 ? ? ? ? ? 45 ASN A O 18 ATOM 39766 C CB . ASN A 1 45 ? -0.607 -13.944 -2.859 1.00 0.00 ? ? ? ? ? 45 ASN A CB 18 ATOM 39767 C CG . ASN A 1 45 ? 0.667 -14.695 -2.464 1.00 0.00 ? ? ? ? ? 45 ASN A CG 18 ATOM 39768 O OD1 . ASN A 1 45 ? 1.759 -14.400 -2.920 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 18 ATOM 39769 N ND2 . ASN A 1 45 ? 0.465 -15.680 -1.594 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 18 ATOM 39770 H H . ASN A 1 45 ? -2.147 -12.080 -3.497 1.00 0.00 ? ? ? ? ? 45 ASN A H 18 ATOM 39771 H HA . ASN A 1 45 ? 0.621 -12.469 -3.872 1.00 0.00 ? ? ? ? ? 45 ASN A HA 18 ATOM 39772 H HB2 . ASN A 1 45 ? -0.991 -13.396 -1.998 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 18 ATOM 39773 H HB3 . ASN A 1 45 ? -1.377 -14.656 -3.154 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 18 ATOM 39774 H HD21 . ASN A 1 45 ? -0.457 -15.870 -1.259 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 18 ATOM 39775 H HD22 . ASN A 1 45 ? 1.237 -16.230 -1.275 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 18 ATOM 39776 N N . VAL A 1 46 ? 0.671 -13.651 -6.091 1.00 0.00 ? ? ? ? ? 46 VAL A N 18 ATOM 39777 C CA . VAL A 1 46 ? 0.749 -14.345 -7.365 1.00 0.00 ? ? ? ? ? 46 VAL A CA 18 ATOM 39778 C C . VAL A 1 46 ? 1.297 -15.756 -7.140 1.00 0.00 ? ? ? ? ? 46 VAL A C 18 ATOM 39779 O O . VAL A 1 46 ? 0.838 -16.711 -7.764 1.00 0.00 ? ? ? ? ? 46 VAL A O 18 ATOM 39780 C CB . VAL A 1 46 ? 1.585 -13.531 -8.355 1.00 0.00 ? ? ? ? ? 46 VAL A CB 18 ATOM 39781 C CG1 . VAL A 1 46 ? 0.830 -12.280 -8.811 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 18 ATOM 39782 C CG2 . VAL A 1 46 ? 2.943 -13.163 -7.753 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 18 ATOM 39783 H H . VAL A 1 46 ? 1.474 -13.101 -5.860 1.00 0.00 ? ? ? ? ? 46 VAL A H 18 ATOM 39784 H HA . VAL A 1 46 ? -0.263 -14.421 -7.761 1.00 0.00 ? ? ? ? ? 46 VAL A HA 18 ATOM 39785 H HB . VAL A 1 46 ? 1.765 -14.152 -9.232 1.00 0.00 ? ? ? ? ? 46 VAL A HB 18 ATOM 39786 H HG11 . VAL A 1 46 ? 1.227 -11.946 -9.770 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 18 ATOM 39787 H HG12 . VAL A 1 46 ? -0.229 -12.514 -8.918 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 18 ATOM 39788 H HG13 . VAL A 1 46 ? 0.955 -11.490 -8.070 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 18 ATOM 39789 H HG21 . VAL A 1 46 ? 3.629 -12.880 -8.551 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 18 ATOM 39790 H HG22 . VAL A 1 46 ? 2.821 -12.326 -7.065 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 18 ATOM 39791 H HG23 . VAL A 1 46 ? 3.346 -14.020 -7.214 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 18 ATOM 39792 N N . THR A 1 47 ? 2.271 -15.842 -6.245 1.00 0.00 ? ? ? ? ? 47 THR A N 18 ATOM 39793 C CA . THR A 1 47 ? 2.886 -17.120 -5.930 1.00 0.00 ? ? ? ? ? 47 THR A CA 18 ATOM 39794 C C . THR A 1 47 ? 1.815 -18.153 -5.571 1.00 0.00 ? ? ? ? ? 47 THR A C 18 ATOM 39795 O O . THR A 1 47 ? 0.692 -17.792 -5.223 1.00 0.00 ? ? ? ? ? 47 THR A O 18 ATOM 39796 C CB . THR A 1 47 ? 3.907 -16.890 -4.814 1.00 0.00 ? ? ? ? ? 47 THR A CB 18 ATOM 39797 O OG1 . THR A 1 47 ? 3.297 -15.906 -3.982 1.00 0.00 ? ? ? ? ? 47 THR A OG1 18 ATOM 39798 C CG2 . THR A 1 47 ? 5.183 -16.214 -5.318 1.00 0.00 ? ? ? ? ? 47 THR A CG2 18 ATOM 39799 H H . THR A 1 47 ? 2.639 -15.060 -5.742 1.00 0.00 ? ? ? ? ? 47 THR A H 18 ATOM 39800 H HA . THR A 1 47 ? 3.396 -17.485 -6.821 1.00 0.00 ? ? ? ? ? 47 THR A HA 18 ATOM 39801 H HB . THR A 1 47 ? 4.138 -17.823 -4.300 1.00 0.00 ? ? ? ? ? 47 THR A HB 18 ATOM 39802 H HG1 . THR A 1 47 ? 2.366 -16.186 -3.748 1.00 0.00 ? ? ? ? ? 47 THR A HG1 18 ATOM 39803 H HG21 . THR A 1 47 ? 5.721 -15.778 -4.475 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 18 ATOM 39804 H HG22 . THR A 1 47 ? 5.816 -16.952 -5.810 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 18 ATOM 39805 H HG23 . THR A 1 47 ? 4.922 -15.428 -6.027 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 18 ATOM 39806 N N . LYS A 1 48 ? 2.202 -19.416 -5.667 1.00 0.00 ? ? ? ? ? 48 LYS A N 18 ATOM 39807 C CA . LYS A 1 48 ? 1.290 -20.504 -5.358 1.00 0.00 ? ? ? ? ? 48 LYS A CA 18 ATOM 39808 C C . LYS A 1 48 ? 1.531 -20.972 -3.921 1.00 0.00 ? ? ? ? ? 48 LYS A C 18 ATOM 39809 O O . LYS A 1 48 ? 1.309 -22.139 -3.599 1.00 0.00 ? ? ? ? ? 48 LYS A O 18 ATOM 39810 C CB . LYS A 1 48 ? 1.413 -21.619 -6.397 1.00 0.00 ? ? ? ? ? 48 LYS A CB 18 ATOM 39811 C CG . LYS A 1 48 ? 0.335 -21.487 -7.474 1.00 0.00 ? ? ? ? ? 48 LYS A CG 18 ATOM 39812 C CD . LYS A 1 48 ? -0.931 -22.252 -7.080 1.00 0.00 ? ? ? ? ? 48 LYS A CD 18 ATOM 39813 C CE . LYS A 1 48 ? -2.152 -21.713 -7.829 1.00 0.00 ? ? ? ? ? 48 LYS A CE 18 ATOM 39814 N NZ . LYS A 1 48 ? -3.266 -22.686 -7.771 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 18 ATOM 39815 H H . LYS A 1 48 ? 3.118 -19.701 -5.951 1.00 0.00 ? ? ? ? ? 48 LYS A H 18 ATOM 39816 H HA . LYS A 1 48 ? 0.276 -20.109 -5.427 1.00 0.00 ? ? ? ? ? 48 LYS A HA 18 ATOM 39817 H HB2 . LYS A 1 48 ? 2.400 -21.584 -6.859 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 18 ATOM 39818 H HB3 . LYS A 1 48 ? 1.326 -22.589 -5.907 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 18 ATOM 39819 H HG2 . LYS A 1 48 ? 0.095 -20.435 -7.627 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 18 ATOM 39820 H HG3 . LYS A 1 48 ? 0.714 -21.868 -8.422 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 18 ATOM 39821 H HD2 . LYS A 1 48 ? -0.803 -23.311 -7.301 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 18 ATOM 39822 H HD3 . LYS A 1 48 ? -1.092 -22.166 -6.006 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 18 ATOM 39823 H HE2 . LYS A 1 48 ? -2.466 -20.766 -7.391 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 18 ATOM 39824 H HE3 . LYS A 1 48 ? -1.890 -21.513 -8.868 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 18 ATOM 39825 H HZ1 . LYS A 1 48 ? -4.055 -22.319 -8.263 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 18 ATOM 39826 H HZ2 . LYS A 1 48 ? -2.980 -23.546 -8.193 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 18 ATOM 39827 H HZ3 . LYS A 1 48 ? -3.515 -22.850 -6.816 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 18 ATOM 39828 N N . ASN A 1 49 ? 1.981 -20.039 -3.096 1.00 0.00 ? ? ? ? ? 49 ASN A N 18 ATOM 39829 C CA . ASN A 1 49 ? 2.254 -20.341 -1.701 1.00 0.00 ? ? ? ? ? 49 ASN A CA 18 ATOM 39830 C C . ASN A 1 49 ? 2.064 -19.076 -0.862 1.00 0.00 ? ? ? ? ? 49 ASN A C 18 ATOM 39831 O O . ASN A 1 49 ? 2.491 -17.993 -1.260 1.00 0.00 ? ? ? ? ? 49 ASN A O 18 ATOM 39832 C CB . ASN A 1 49 ? 3.695 -20.820 -1.514 1.00 0.00 ? ? ? ? ? 49 ASN A CB 18 ATOM 39833 C CG . ASN A 1 49 ? 4.115 -21.754 -2.651 1.00 0.00 ? ? ? ? ? 49 ASN A CG 18 ATOM 39834 O OD1 . ASN A 1 49 ? 3.627 -22.863 -2.791 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 18 ATOM 39835 N ND2 . ASN A 1 49 ? 5.045 -21.244 -3.453 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 18 ATOM 39836 H H . ASN A 1 49 ? 2.158 -19.092 -3.365 1.00 0.00 ? ? ? ? ? 49 ASN A H 18 ATOM 39837 H HA . ASN A 1 49 ? 1.548 -21.128 -1.435 1.00 0.00 ? ? ? ? ? 49 ASN A HA 18 ATOM 39838 H HB2 . ASN A 1 49 ? 4.366 -19.962 -1.477 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 18 ATOM 39839 H HB3 . ASN A 1 49 ? 3.789 -21.339 -0.559 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 18 ATOM 39840 H HD21 . ASN A 1 49 ? 5.404 -20.327 -3.283 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 18 ATOM 39841 H HD22 . ASN A 1 49 ? 5.385 -21.779 -4.227 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 18 ATOM 39842 N N . ILE A 1 50 ? 1.422 -19.255 0.283 1.00 0.00 ? ? ? ? ? 50 ILE A N 18 ATOM 39843 C CA . ILE A 1 50 ? 1.169 -18.141 1.181 1.00 0.00 ? ? ? ? ? 50 ILE A CA 18 ATOM 39844 C C . ILE A 1 50 ? 2.400 -17.233 1.219 1.00 0.00 ? ? ? ? ? 50 ILE A C 18 ATOM 39845 O O . ILE A 1 50 ? 3.532 -17.713 1.174 1.00 0.00 ? ? ? ? ? 50 ILE A O 18 ATOM 39846 C CB . ILE A 1 50 ? 0.738 -18.650 2.558 1.00 0.00 ? ? ? ? ? 50 ILE A CB 18 ATOM 39847 C CG1 . ILE A 1 50 ? -0.671 -19.245 2.507 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 18 ATOM 39848 C CG2 . ILE A 1 50 ? 0.857 -17.548 3.612 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 18 ATOM 39849 C CD1 . ILE A 1 50 ? -1.172 -19.590 3.910 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 18 ATOM 39850 H H . ILE A 1 50 ? 1.077 -20.139 0.599 1.00 0.00 ? ? ? ? ? 50 ILE A H 18 ATOM 39851 H HA . ILE A 1 50 ? 0.334 -17.574 0.771 1.00 0.00 ? ? ? ? ? 50 ILE A HA 18 ATOM 39852 H HB . ILE A 1 50 ? 1.415 -19.452 2.853 1.00 0.00 ? ? ? ? ? 50 ILE A HB 18 ATOM 39853 H HG12 . ILE A 1 50 ? -1.352 -18.534 2.038 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 18 ATOM 39854 H HG13 . ILE A 1 50 ? -0.668 -20.141 1.886 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 18 ATOM 39855 H HG21 . ILE A 1 50 ? 1.910 -17.343 3.807 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 18 ATOM 39856 H HG22 . ILE A 1 50 ? 0.373 -16.642 3.247 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 18 ATOM 39857 H HG23 . ILE A 1 50 ? 0.373 -17.872 4.534 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 18 ATOM 39858 H HD11 . ILE A 1 50 ? -0.380 -20.093 4.465 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 18 ATOM 39859 H HD12 . ILE A 1 50 ? -1.455 -18.675 4.430 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 18 ATOM 39860 H HD13 . ILE A 1 50 ? -2.037 -20.248 3.835 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 18 ATOM 39861 N N . VAL A 1 51 ? 2.138 -15.937 1.301 1.00 0.00 ? ? ? ? ? 51 VAL A N 18 ATOM 39862 C CA . VAL A 1 51 ? 3.210 -14.957 1.346 1.00 0.00 ? ? ? ? ? 51 VAL A CA 18 ATOM 39863 C C . VAL A 1 51 ? 2.900 -13.917 2.424 1.00 0.00 ? ? ? ? ? 51 VAL A C 18 ATOM 39864 O O . VAL A 1 51 ? 1.997 -13.098 2.260 1.00 0.00 ? ? ? ? ? 51 VAL A O 18 ATOM 39865 C CB . VAL A 1 51 ? 3.413 -14.341 -0.040 1.00 0.00 ? ? ? ? ? 51 VAL A CB 18 ATOM 39866 C CG1 . VAL A 1 51 ? 4.294 -13.092 0.040 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 18 ATOM 39867 C CG2 . VAL A 1 51 ? 3.998 -15.364 -1.015 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 18 ATOM 39868 H H . VAL A 1 51 ? 1.214 -15.555 1.337 1.00 0.00 ? ? ? ? ? 51 VAL A H 18 ATOM 39869 H HA . VAL A 1 51 ? 4.125 -15.483 1.618 1.00 0.00 ? ? ? ? ? 51 VAL A HA 18 ATOM 39870 H HB . VAL A 1 51 ? 2.437 -14.038 -0.418 1.00 0.00 ? ? ? ? ? 51 VAL A HB 18 ATOM 39871 H HG11 . VAL A 1 51 ? 5.087 -13.253 0.771 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 18 ATOM 39872 H HG12 . VAL A 1 51 ? 4.736 -12.897 -0.938 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 18 ATOM 39873 H HG13 . VAL A 1 51 ? 3.688 -12.238 0.342 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 18 ATOM 39874 H HG21 . VAL A 1 51 ? 3.305 -15.515 -1.842 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 18 ATOM 39875 H HG22 . VAL A 1 51 ? 4.949 -14.996 -1.401 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 18 ATOM 39876 H HG23 . VAL A 1 51 ? 4.158 -16.310 -0.497 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 18 ATOM 39877 N N . ALA A 1 52 ? 3.667 -13.983 3.502 1.00 0.00 ? ? ? ? ? 52 ALA A N 18 ATOM 39878 C CA . ALA A 1 52 ? 3.486 -13.056 4.607 1.00 0.00 ? ? ? ? ? 52 ALA A CA 18 ATOM 39879 C C . ALA A 1 52 ? 3.930 -11.658 4.173 1.00 0.00 ? ? ? ? ? 52 ALA A C 18 ATOM 39880 O O . ALA A 1 52 ? 4.940 -11.509 3.486 1.00 0.00 ? ? ? ? ? 52 ALA A O 18 ATOM 39881 C CB . ALA A 1 52 ? 4.258 -13.560 5.828 1.00 0.00 ? ? ? ? ? 52 ALA A CB 18 ATOM 39882 H H . ALA A 1 52 ? 4.400 -14.652 3.627 1.00 0.00 ? ? ? ? ? 52 ALA A H 18 ATOM 39883 H HA . ALA A 1 52 ? 2.423 -13.032 4.849 1.00 0.00 ? ? ? ? ? 52 ALA A HA 18 ATOM 39884 H HB1 . ALA A 1 52 ? 5.035 -14.254 5.506 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 18 ATOM 39885 H HB2 . ALA A 1 52 ? 4.716 -12.716 6.342 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 18 ATOM 39886 H HB3 . ALA A 1 52 ? 3.573 -14.071 6.505 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 18 ATOM 39887 N N . PHE A 1 53 ? 3.154 -10.669 4.591 1.00 0.00 ? ? ? ? ? 53 PHE A N 18 ATOM 39888 C CA . PHE A 1 53 ? 3.455 -9.288 4.254 1.00 0.00 ? ? ? ? ? 53 PHE A CA 18 ATOM 39889 C C . PHE A 1 53 ? 3.438 -8.403 5.501 1.00 0.00 ? ? ? ? ? 53 PHE A C 18 ATOM 39890 O O . PHE A 1 53 ? 2.887 -8.787 6.532 1.00 0.00 ? ? ? ? ? 53 PHE A O 18 ATOM 39891 C CB . PHE A 1 53 ? 2.364 -8.815 3.292 1.00 0.00 ? ? ? ? ? 53 PHE A CB 18 ATOM 39892 C CG . PHE A 1 53 ? 0.975 -8.717 3.926 1.00 0.00 ? ? ? ? ? 53 PHE A CG 18 ATOM 39893 C CD1 . PHE A 1 53 ? 0.039 -9.668 3.662 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 18 ATOM 39894 C CD2 . PHE A 1 53 ? 0.676 -7.680 4.753 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 18 ATOM 39895 C CE1 . PHE A 1 53 ? -1.251 -9.578 4.251 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 18 ATOM 39896 C CE2 . PHE A 1 53 ? -0.613 -7.589 5.341 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 18 ATOM 39897 C CZ . PHE A 1 53 ? -1.549 -8.540 5.078 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 18 ATOM 39898 H H . PHE A 1 53 ? 2.335 -10.799 5.149 1.00 0.00 ? ? ? ? ? 53 PHE A H 18 ATOM 39899 H HA . PHE A 1 53 ? 4.452 -9.272 3.813 1.00 0.00 ? ? ? ? ? 53 PHE A HA 18 ATOM 39900 H HB2 . PHE A 1 53 ? 2.641 -7.837 2.897 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 18 ATOM 39901 H HB3 . PHE A 1 53 ? 2.318 -9.500 2.445 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 18 ATOM 39902 H HD1 . PHE A 1 53 ? 0.278 -10.500 3.000 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 18 ATOM 39903 H HD2 . PHE A 1 53 ? 1.426 -6.918 4.964 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 18 ATOM 39904 H HE1 . PHE A 1 53 ? -2.001 -10.340 4.040 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 18 ATOM 39905 H HE2 . PHE A 1 53 ? -0.853 -6.758 6.004 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 18 ATOM 39906 H HZ . PHE A 1 53 ? -2.539 -8.471 5.529 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 18 ATOM 39907 N N . LYS A 1 54 ? 4.047 -7.234 5.367 1.00 0.00 ? ? ? ? ? 54 LYS A N 18 ATOM 39908 C CA . LYS A 1 54 ? 4.108 -6.291 6.471 1.00 0.00 ? ? ? ? ? 54 LYS A CA 18 ATOM 39909 C C . LYS A 1 54 ? 4.049 -4.864 5.921 1.00 0.00 ? ? ? ? ? 54 LYS A C 18 ATOM 39910 O O . LYS A 1 54 ? 4.378 -4.629 4.759 1.00 0.00 ? ? ? ? ? 54 LYS A O 18 ATOM 39911 C CB . LYS A 1 54 ? 5.337 -6.564 7.341 1.00 0.00 ? ? ? ? ? 54 LYS A CB 18 ATOM 39912 C CG . LYS A 1 54 ? 4.995 -7.515 8.489 1.00 0.00 ? ? ? ? ? 54 LYS A CG 18 ATOM 39913 C CD . LYS A 1 54 ? 6.155 -7.616 9.482 1.00 0.00 ? ? ? ? ? 54 LYS A CD 18 ATOM 39914 C CE . LYS A 1 54 ? 5.698 -8.248 10.798 1.00 0.00 ? ? ? ? ? 54 LYS A CE 18 ATOM 39915 N NZ . LYS A 1 54 ? 5.630 -7.227 11.867 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 18 ATOM 39916 H H . LYS A 1 54 ? 4.492 -6.929 4.525 1.00 0.00 ? ? ? ? ? 54 LYS A H 18 ATOM 39917 H HA . LYS A 1 54 ? 3.229 -6.458 7.093 1.00 0.00 ? ? ? ? ? 54 LYS A HA 18 ATOM 39918 H HB2 . LYS A 1 54 ? 6.131 -6.994 6.731 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 18 ATOM 39919 H HB3 . LYS A 1 54 ? 5.718 -5.625 7.743 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 18 ATOM 39920 H HG2 . LYS A 1 54 ? 4.101 -7.163 9.004 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 18 ATOM 39921 H HG3 . LYS A 1 54 ? 4.766 -8.504 8.091 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 18 ATOM 39922 H HD2 . LYS A 1 54 ? 6.959 -8.212 9.048 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 18 ATOM 39923 H HD3 . LYS A 1 54 ? 6.562 -6.623 9.673 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 18 ATOM 39924 H HE2 . LYS A 1 54 ? 4.720 -8.710 10.665 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 18 ATOM 39925 H HE3 . LYS A 1 54 ? 6.388 -9.040 11.087 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 18 ATOM 39926 H HZ1 . LYS A 1 54 ? 6.479 -6.699 11.879 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 18 ATOM 39927 H HZ2 . LYS A 1 54 ? 4.859 -6.613 11.694 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 18 ATOM 39928 H HZ3 . LYS A 1 54 ? 5.505 -7.677 12.751 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 18 ATOM 39929 N N . VAL A 1 55 ? 3.627 -3.950 6.782 1.00 0.00 ? ? ? ? ? 55 VAL A N 18 ATOM 39930 C CA . VAL A 1 55 ? 3.520 -2.553 6.397 1.00 0.00 ? ? ? ? ? 55 VAL A CA 18 ATOM 39931 C C . VAL A 1 55 ? 4.242 -1.686 7.431 1.00 0.00 ? ? ? ? ? 55 VAL A C 18 ATOM 39932 O O . VAL A 1 55 ? 3.754 -1.508 8.545 1.00 0.00 ? ? ? ? ? 55 VAL A O 18 ATOM 39933 C CB . VAL A 1 55 ? 2.049 -2.170 6.218 1.00 0.00 ? ? ? ? ? 55 VAL A CB 18 ATOM 39934 C CG1 . VAL A 1 55 ? 1.911 -0.704 5.801 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 18 ATOM 39935 C CG2 . VAL A 1 55 ? 1.360 -3.094 5.213 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 18 ATOM 39936 H H . VAL A 1 55 ? 3.361 -4.150 7.725 1.00 0.00 ? ? ? ? ? 55 VAL A H 18 ATOM 39937 H HA . VAL A 1 55 ? 4.018 -2.438 5.434 1.00 0.00 ? ? ? ? ? 55 VAL A HA 18 ATOM 39938 H HB . VAL A 1 55 ? 1.552 -2.293 7.181 1.00 0.00 ? ? ? ? ? 55 VAL A HB 18 ATOM 39939 H HG11 . VAL A 1 55 ? 0.855 -0.436 5.764 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 18 ATOM 39940 H HG12 . VAL A 1 55 ? 2.422 -0.071 6.526 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 18 ATOM 39941 H HG13 . VAL A 1 55 ? 2.357 -0.563 4.817 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 18 ATOM 39942 H HG21 . VAL A 1 55 ? 2.112 -3.672 4.675 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 18 ATOM 39943 H HG22 . VAL A 1 55 ? 0.691 -3.773 5.742 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 18 ATOM 39944 H HG23 . VAL A 1 55 ? 0.786 -2.497 4.504 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 18 ATOM 39945 N N . ARG A 1 56 ? 5.393 -1.172 7.024 1.00 0.00 ? ? ? ? ? 56 ARG A N 18 ATOM 39946 C CA . ARG A 1 56 ? 6.187 -0.329 7.901 1.00 0.00 ? ? ? ? ? 56 ARG A CA 18 ATOM 39947 C C . ARG A 1 56 ? 6.343 1.068 7.297 1.00 0.00 ? ? ? ? ? 56 ARG A C 18 ATOM 39948 O O . ARG A 1 56 ? 6.492 1.211 6.084 1.00 0.00 ? ? ? ? ? 56 ARG A O 18 ATOM 39949 C CB . ARG A 1 56 ? 7.573 -0.931 8.138 1.00 0.00 ? ? ? ? ? 56 ARG A CB 18 ATOM 39950 C CG . ARG A 1 56 ? 8.424 -0.019 9.024 1.00 0.00 ? ? ? ? ? 56 ARG A CG 18 ATOM 39951 C CD . ARG A 1 56 ? 9.518 0.672 8.208 1.00 0.00 ? ? ? ? ? 56 ARG A CD 18 ATOM 39952 N NE . ARG A 1 56 ? 10.759 0.774 9.009 1.00 0.00 ? ? ? ? ? 56 ARG A NE 18 ATOM 39953 C CZ . ARG A 1 56 ? 10.926 1.624 10.030 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 18 ATOM 39954 N NH1 . ARG A 1 56 ? 9.934 2.452 10.382 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 18 ATOM 39955 N NH2 . ARG A 1 56 ? 12.087 1.647 10.700 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 18 ATOM 39956 H H . ARG A 1 56 ? 5.783 -1.322 6.116 1.00 0.00 ? ? ? ? ? 56 ARG A H 18 ATOM 39957 H HA . ARG A 1 56 ? 5.626 -0.292 8.835 1.00 0.00 ? ? ? ? ? 56 ARG A HA 18 ATOM 39958 H HB2 . ARG A 1 56 ? 7.473 -1.910 8.608 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 18 ATOM 39959 H HB3 . ARG A 1 56 ? 8.075 -1.087 7.183 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 18 ATOM 39960 H HG2 . ARG A 1 56 ? 7.789 0.730 9.496 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 18 ATOM 39961 H HG3 . ARG A 1 56 ? 8.877 -0.603 9.825 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 18 ATOM 39962 H HD2 . ARG A 1 56 ? 9.711 0.112 7.293 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 18 ATOM 39963 H HD3 . ARG A 1 56 ? 9.187 1.667 7.909 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 18 ATOM 39964 H HE . ARG A 1 56 ? 11.520 0.170 8.772 1.00 0.00 ? ? ? ? ? 56 ARG A HE 18 ATOM 39965 H HH11 . ARG A 1 56 ? 9.068 2.436 9.883 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 18 ATOM 39966 H HH12 . ARG A 1 56 ? 10.059 3.087 11.145 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 18 ATOM 39967 H HH21 . ARG A 1 56 ? 12.828 1.029 10.438 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 18 ATOM 39968 H HH22 . ARG A 1 56 ? 12.212 2.281 11.463 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 18 ATOM 39969 N N . THR A 1 57 ? 6.302 2.064 8.170 1.00 0.00 ? ? ? ? ? 57 THR A N 18 ATOM 39970 C CA . THR A 1 57 ? 6.437 3.445 7.738 1.00 0.00 ? ? ? ? ? 57 THR A CA 18 ATOM 39971 C C . THR A 1 57 ? 7.390 4.203 8.664 1.00 0.00 ? ? ? ? ? 57 THR A C 18 ATOM 39972 O O . THR A 1 57 ? 7.762 3.702 9.724 1.00 0.00 ? ? ? ? ? 57 THR A O 18 ATOM 39973 C CB . THR A 1 57 ? 5.037 4.058 7.673 1.00 0.00 ? ? ? ? ? 57 THR A CB 18 ATOM 39974 O OG1 . THR A 1 57 ? 5.275 5.463 7.636 1.00 0.00 ? ? ? ? ? 57 THR A OG1 18 ATOM 39975 C CG2 . THR A 1 57 ? 4.245 3.848 8.965 1.00 0.00 ? ? ? ? ? 57 THR A CG2 18 ATOM 39976 H H . THR A 1 57 ? 6.180 1.939 9.155 1.00 0.00 ? ? ? ? ? 57 THR A H 18 ATOM 39977 H HA . THR A 1 57 ? 6.884 3.451 6.744 1.00 0.00 ? ? ? ? ? 57 THR A HA 18 ATOM 39978 H HB . THR A 1 57 ? 4.486 3.680 6.812 1.00 0.00 ? ? ? ? ? 57 THR A HB 18 ATOM 39979 H HG1 . THR A 1 57 ? 4.426 5.948 7.427 1.00 0.00 ? ? ? ? ? 57 THR A HG1 18 ATOM 39980 H HG21 . THR A 1 57 ? 4.792 4.284 9.801 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 18 ATOM 39981 H HG22 . THR A 1 57 ? 3.271 4.330 8.877 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 18 ATOM 39982 H HG23 . THR A 1 57 ? 4.108 2.781 9.137 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 18 ATOM 39983 N N . THR A 1 58 ? 7.760 5.399 8.229 1.00 0.00 ? ? ? ? ? 58 THR A N 18 ATOM 39984 C CA . THR A 1 58 ? 8.663 6.231 9.005 1.00 0.00 ? ? ? ? ? 58 THR A CA 18 ATOM 39985 C C . THR A 1 58 ? 7.909 6.916 10.146 1.00 0.00 ? ? ? ? ? 58 THR A C 18 ATOM 39986 O O . THR A 1 58 ? 8.487 7.705 10.893 1.00 0.00 ? ? ? ? ? 58 THR A O 18 ATOM 39987 C CB . THR A 1 58 ? 9.341 7.214 8.048 1.00 0.00 ? ? ? ? ? 58 THR A CB 18 ATOM 39988 O OG1 . THR A 1 58 ? 8.258 7.810 7.339 1.00 0.00 ? ? ? ? ? 58 THR A OG1 18 ATOM 39989 C CG2 . THR A 1 58 ? 10.154 6.507 6.962 1.00 0.00 ? ? ? ? ? 58 THR A CG2 18 ATOM 39990 H H . THR A 1 58 ? 7.454 5.799 7.365 1.00 0.00 ? ? ? ? ? 58 THR A H 18 ATOM 39991 H HA . THR A 1 58 ? 9.417 5.588 9.461 1.00 0.00 ? ? ? ? ? 58 THR A HA 18 ATOM 39992 H HB . THR A 1 58 ? 9.958 7.926 8.595 1.00 0.00 ? ? ? ? ? 58 THR A HB 18 ATOM 39993 H HG1 . THR A 1 58 ? 7.779 8.460 7.929 1.00 0.00 ? ? ? ? ? 58 THR A HG1 18 ATOM 39994 H HG21 . THR A 1 58 ? 9.890 5.449 6.941 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 18 ATOM 39995 H HG22 . THR A 1 58 ? 9.933 6.955 5.994 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 18 ATOM 39996 H HG23 . THR A 1 58 ? 11.217 6.612 7.178 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 18 ATOM 39997 N N . ALA A 1 59 ? 6.628 6.591 10.246 1.00 0.00 ? ? ? ? ? 59 ALA A N 18 ATOM 39998 C CA . ALA A 1 59 ? 5.788 7.165 11.283 1.00 0.00 ? ? ? ? ? 59 ALA A CA 18 ATOM 39999 C C . ALA A 1 59 ? 4.630 6.211 11.583 1.00 0.00 ? ? ? ? ? 59 ALA A C 18 ATOM 40000 O O . ALA A 1 59 ? 3.497 6.458 11.174 1.00 0.00 ? ? ? ? ? 59 ALA A O 18 ATOM 40001 C CB . ALA A 1 59 ? 5.305 8.548 10.842 1.00 0.00 ? ? ? ? ? 59 ALA A CB 18 ATOM 40002 H H . ALA A 1 59 ? 6.165 5.949 9.635 1.00 0.00 ? ? ? ? ? 59 ALA A H 18 ATOM 40003 H HA . ALA A 1 59 ? 6.398 7.276 12.180 1.00 0.00 ? ? ? ? ? 59 ALA A HA 18 ATOM 40004 H HB1 . ALA A 1 59 ? 6.069 9.291 11.073 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 18 ATOM 40005 H HB2 . ALA A 1 59 ? 5.118 8.542 9.768 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 18 ATOM 40006 H HB3 . ALA A 1 59 ? 4.385 8.797 11.370 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 18 ATOM 40007 N N . PRO A 1 60 ? 4.964 5.113 12.312 1.00 0.00 ? ? ? ? ? 60 PRO A N 18 ATOM 40008 C CA . PRO A 1 60 ? 3.965 4.121 12.670 1.00 0.00 ? ? ? ? ? 60 PRO A CA 18 ATOM 40009 C C . PRO A 1 60 ? 3.061 4.634 13.793 1.00 0.00 ? ? ? ? ? 60 PRO A C 18 ATOM 40010 O O . PRO A 1 60 ? 2.107 3.962 14.183 1.00 0.00 ? ? ? ? ? 60 PRO A O 18 ATOM 40011 C CB . PRO A 1 60 ? 4.760 2.887 13.065 1.00 0.00 ? ? ? ? ? 60 PRO A CB 18 ATOM 40012 C CG . PRO A 1 60 ? 6.169 3.375 13.359 1.00 0.00 ? ? ? ? ? 60 PRO A CG 18 ATOM 40013 C CD . PRO A 1 60 ? 6.296 4.788 12.812 1.00 0.00 ? ? ? ? ? 60 PRO A CD 18 ATOM 40014 H HA . PRO A 1 60 ? 3.361 3.940 11.894 1.00 0.00 ? ? ? ? ? 60 PRO A HA 18 ATOM 40015 H HB2 . PRO A 1 60 ? 4.323 2.404 13.939 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 18 ATOM 40016 H HB3 . PRO A 1 60 ? 4.762 2.150 12.262 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 18 ATOM 40017 H HG2 . PRO A 1 60 ? 6.361 3.362 14.432 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 18 ATOM 40018 H HG3 . PRO A 1 60 ? 6.905 2.718 12.896 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 18 ATOM 40019 H HD2 . PRO A 1 60 ? 6.609 5.486 13.588 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 18 ATOM 40020 H HD3 . PRO A 1 60 ? 7.041 4.839 12.018 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 18 ATOM 40021 N N . GLU A 1 61 ? 3.392 5.820 14.281 1.00 0.00 ? ? ? ? ? 61 GLU A N 18 ATOM 40022 C CA . GLU A 1 61 ? 2.622 6.431 15.351 1.00 0.00 ? ? ? ? ? 61 GLU A CA 18 ATOM 40023 C C . GLU A 1 61 ? 1.814 7.614 14.814 1.00 0.00 ? ? ? ? ? 61 GLU A C 18 ATOM 40024 O O . GLU A 1 61 ? 1.498 8.542 15.557 1.00 0.00 ? ? ? ? ? 61 GLU A O 18 ATOM 40025 C CB . GLU A 1 61 ? 3.532 6.865 16.502 1.00 0.00 ? ? ? ? ? 61 GLU A CB 18 ATOM 40026 C CG . GLU A 1 61 ? 4.623 7.818 16.009 1.00 0.00 ? ? ? ? ? 61 GLU A CG 18 ATOM 40027 C CD . GLU A 1 61 ? 5.485 8.313 17.172 1.00 0.00 ? ? ? ? ? 61 GLU A CD 18 ATOM 40028 O OE1 . GLU A 1 61 ? 5.513 9.547 17.372 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 18 ATOM 40029 O OE2 . GLU A 1 61 ? 6.095 7.447 17.835 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 18 ATOM 40030 H H . GLU A 1 61 ? 4.170 6.360 13.958 1.00 0.00 ? ? ? ? ? 61 GLU A H 18 ATOM 40031 H HA . GLU A 1 61 ? 1.947 5.651 15.704 1.00 0.00 ? ? ? ? ? 61 GLU A HA 18 ATOM 40032 H HB2 . GLU A 1 61 ? 2.938 7.355 17.274 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 18 ATOM 40033 H HB3 . GLU A 1 61 ? 3.989 5.988 16.960 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 18 ATOM 40034 H HG2 . GLU A 1 61 ? 5.251 7.309 15.278 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 18 ATOM 40035 H HG3 . GLU A 1 61 ? 4.167 8.668 15.502 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 18 ATOM 40036 N N . LYS A 1 62 ? 1.502 7.542 13.528 1.00 0.00 ? ? ? ? ? 62 LYS A N 18 ATOM 40037 C CA . LYS A 1 62 ? 0.737 8.595 12.884 1.00 0.00 ? ? ? ? ? 62 LYS A CA 18 ATOM 40038 C C . LYS A 1 62 ? -0.291 7.968 11.940 1.00 0.00 ? ? ? ? ? 62 LYS A C 18 ATOM 40039 O O . LYS A 1 62 ? -1.459 8.354 11.943 1.00 0.00 ? ? ? ? ? 62 LYS A O 18 ATOM 40040 C CB . LYS A 1 62 ? 1.671 9.595 12.200 1.00 0.00 ? ? ? ? ? 62 LYS A CB 18 ATOM 40041 C CG . LYS A 1 62 ? 2.397 10.462 13.231 1.00 0.00 ? ? ? ? ? 62 LYS A CG 18 ATOM 40042 C CD . LYS A 1 62 ? 3.519 11.270 12.575 1.00 0.00 ? ? ? ? ? 62 LYS A CD 18 ATOM 40043 C CE . LYS A 1 62 ? 2.991 12.076 11.386 1.00 0.00 ? ? ? ? ? 62 LYS A CE 18 ATOM 40044 N NZ . LYS A 1 62 ? 3.453 13.480 11.466 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 18 ATOM 40045 H H . LYS A 1 62 ? 1.763 6.783 12.931 1.00 0.00 ? ? ? ? ? 62 LYS A H 18 ATOM 40046 H HA . LYS A 1 62 ? 0.203 9.136 13.665 1.00 0.00 ? ? ? ? ? 62 LYS A HA 18 ATOM 40047 H HB2 . LYS A 1 62 ? 2.400 9.060 11.592 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 18 ATOM 40048 H HB3 . LYS A 1 62 ? 1.098 10.230 11.524 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 18 ATOM 40049 H HG2 . LYS A 1 62 ? 1.687 11.138 13.707 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 18 ATOM 40050 H HG3 . LYS A 1 62 ? 2.810 9.829 14.016 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 18 ATOM 40051 H HD2 . LYS A 1 62 ? 3.962 11.944 13.308 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 18 ATOM 40052 H HD3 . LYS A 1 62 ? 4.309 10.598 12.242 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 18 ATOM 40053 H HE2 . LYS A 1 62 ? 3.334 11.627 10.455 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 18 ATOM 40054 H HE3 . LYS A 1 62 ? 1.902 12.045 11.373 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 18 ATOM 40055 H HZ1 . LYS A 1 62 ? 2.665 14.093 11.415 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 18 ATOM 40056 H HZ2 . LYS A 1 62 ? 3.932 13.624 12.332 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 18 ATOM 40057 H HZ3 . LYS A 1 62 ? 4.073 13.670 10.706 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 18 ATOM 40058 N N . TYR A 1 63 ? 0.181 7.013 11.153 1.00 0.00 ? ? ? ? ? 63 TYR A N 18 ATOM 40059 C CA . TYR A 1 63 ? -0.682 6.328 10.205 1.00 0.00 ? ? ? ? ? 63 TYR A CA 18 ATOM 40060 C C . TYR A 1 63 ? -1.098 4.955 10.735 1.00 0.00 ? ? ? ? ? 63 TYR A C 18 ATOM 40061 O O . TYR A 1 63 ? -0.266 4.203 11.241 1.00 0.00 ? ? ? ? ? 63 TYR A O 18 ATOM 40062 C CB . TYR A 1 63 ? 0.151 6.142 8.935 1.00 0.00 ? ? ? ? ? 63 TYR A CB 18 ATOM 40063 C CG . TYR A 1 63 ? 0.819 7.424 8.435 1.00 0.00 ? ? ? ? ? 63 TYR A CG 18 ATOM 40064 C CD1 . TYR A 1 63 ? 2.179 7.599 8.589 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 18 ATOM 40065 C CD2 . TYR A 1 63 ? 0.061 8.405 7.829 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 18 ATOM 40066 C CE1 . TYR A 1 63 ? 2.808 8.806 8.118 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 18 ATOM 40067 C CE2 . TYR A 1 63 ? 0.690 9.612 7.358 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 18 ATOM 40068 C CZ . TYR A 1 63 ? 2.032 9.753 7.526 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 18 ATOM 40069 O OH . TYR A 1 63 ? 2.626 10.893 7.081 1.00 0.00 ? ? ? ? ? 63 TYR A OH 18 ATOM 40070 H H . TYR A 1 63 ? 1.133 6.705 11.156 1.00 0.00 ? ? ? ? ? 63 TYR A H 18 ATOM 40071 H HA . TYR A 1 63 ? -1.573 6.939 10.061 1.00 0.00 ? ? ? ? ? 63 TYR A HA 18 ATOM 40072 H HB2 . TYR A 1 63 ? 0.920 5.393 9.124 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 18 ATOM 40073 H HB3 . TYR A 1 63 ? -0.491 5.747 8.147 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 18 ATOM 40074 H HD1 . TYR A 1 63 ? 2.777 6.823 9.068 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 18 ATOM 40075 H HD2 . TYR A 1 63 ? -1.013 8.267 7.707 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 18 ATOM 40076 H HE1 . TYR A 1 63 ? 3.881 8.956 8.234 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 18 ATOM 40077 H HE2 . TYR A 1 63 ? 0.103 10.396 6.878 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 18 ATOM 40078 H HH . TYR A 1 63 ? 1.973 11.650 7.104 1.00 0.00 ? ? ? ? ? 63 TYR A HH 18 ATOM 40079 N N . ARG A 1 64 ? -2.384 4.669 10.601 1.00 0.00 ? ? ? ? ? 64 ARG A N 18 ATOM 40080 C CA . ARG A 1 64 ? -2.921 3.399 11.059 1.00 0.00 ? ? ? ? ? 64 ARG A CA 18 ATOM 40081 C C . ARG A 1 64 ? -2.949 2.388 9.911 1.00 0.00 ? ? ? ? ? 64 ARG A C 18 ATOM 40082 O O . ARG A 1 64 ? -3.825 2.448 9.049 1.00 0.00 ? ? ? ? ? 64 ARG A O 18 ATOM 40083 C CB . ARG A 1 64 ? -4.336 3.567 11.617 1.00 0.00 ? ? ? ? ? 64 ARG A CB 18 ATOM 40084 C CG . ARG A 1 64 ? -4.789 2.305 12.353 1.00 0.00 ? ? ? ? ? 64 ARG A CG 18 ATOM 40085 C CD . ARG A 1 64 ? -6.135 1.811 11.817 1.00 0.00 ? ? ? ? ? 64 ARG A CD 18 ATOM 40086 N NE . ARG A 1 64 ? -7.055 1.530 12.942 1.00 0.00 ? ? ? ? ? 64 ARG A NE 18 ATOM 40087 C CZ . ARG A 1 64 ? -8.229 0.899 12.812 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 18 ATOM 40088 N NH1 . ARG A 1 64 ? -8.634 0.478 11.606 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 18 ATOM 40089 N NH2 . ARG A 1 64 ? -8.999 0.687 13.888 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 18 ATOM 40090 H H . ARG A 1 64 ? -3.054 5.286 10.188 1.00 0.00 ? ? ? ? ? 64 ARG A H 18 ATOM 40091 H HA . ARG A 1 64 ? -2.240 3.077 11.848 1.00 0.00 ? ? ? ? ? 64 ARG A HA 18 ATOM 40092 H HB2 . ARG A 1 64 ? -4.363 4.419 12.296 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 18 ATOM 40093 H HB3 . ARG A 1 64 ? -5.027 3.786 10.803 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 18 ATOM 40094 H HG2 . ARG A 1 64 ? -4.038 1.523 12.237 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 18 ATOM 40095 H HG3 . ARG A 1 64 ? -4.872 2.511 13.420 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 18 ATOM 40096 H HD2 . ARG A 1 64 ? -6.571 2.562 11.159 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 18 ATOM 40097 H HD3 . ARG A 1 64 ? -5.990 0.910 11.221 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 18 ATOM 40098 H HE . ARG A 1 64 ? -6.783 1.831 13.856 1.00 0.00 ? ? ? ? ? 64 ARG A HE 18 ATOM 40099 H HH11 . ARG A 1 64 ? -8.060 0.636 10.802 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 18 ATOM 40100 H HH12 . ARG A 1 64 ? -9.511 0.007 11.509 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 18 ATOM 40101 H HH21 . ARG A 1 64 ? -8.697 1.001 14.788 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 18 ATOM 40102 H HH22 . ARG A 1 64 ? -9.876 0.216 13.791 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 18 ATOM 40103 N N . VAL A 1 65 ? -1.981 1.484 9.936 1.00 0.00 ? ? ? ? ? 65 VAL A N 18 ATOM 40104 C CA . VAL A 1 65 ? -1.884 0.463 8.907 1.00 0.00 ? ? ? ? ? 65 VAL A CA 18 ATOM 40105 C C . VAL A 1 65 ? -2.371 -0.873 9.473 1.00 0.00 ? ? ? ? ? 65 VAL A C 18 ATOM 40106 O O . VAL A 1 65 ? -1.803 -1.387 10.436 1.00 0.00 ? ? ? ? ? 65 VAL A O 18 ATOM 40107 C CB . VAL A 1 65 ? -0.454 0.398 8.367 1.00 0.00 ? ? ? ? ? 65 VAL A CB 18 ATOM 40108 C CG1 . VAL A 1 65 ? 0.283 1.717 8.606 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 18 ATOM 40109 C CG2 . VAL A 1 65 ? 0.311 -0.776 8.982 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 18 ATOM 40110 H H . VAL A 1 65 ? -1.273 1.443 10.640 1.00 0.00 ? ? ? ? ? 65 VAL A H 18 ATOM 40111 H HA . VAL A 1 65 ? -2.541 0.757 8.088 1.00 0.00 ? ? ? ? ? 65 VAL A HA 18 ATOM 40112 H HB . VAL A 1 65 ? -0.509 0.235 7.291 1.00 0.00 ? ? ? ? ? 65 VAL A HB 18 ATOM 40113 H HG11 . VAL A 1 65 ? 0.356 1.904 9.677 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 18 ATOM 40114 H HG12 . VAL A 1 65 ? 1.284 1.657 8.178 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 18 ATOM 40115 H HG13 . VAL A 1 65 ? -0.267 2.531 8.132 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 18 ATOM 40116 H HG21 . VAL A 1 65 ? 1.349 -0.746 8.651 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 18 ATOM 40117 H HG22 . VAL A 1 65 ? 0.274 -0.705 10.069 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 18 ATOM 40118 H HG23 . VAL A 1 65 ? -0.145 -1.714 8.663 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 18 ATOM 40119 N N . LYS A 1 66 ? -3.417 -1.396 8.852 1.00 0.00 ? ? ? ? ? 66 LYS A N 18 ATOM 40120 C CA . LYS A 1 66 ? -3.987 -2.662 9.282 1.00 0.00 ? ? ? ? ? 66 LYS A CA 18 ATOM 40121 C C . LYS A 1 66 ? -4.675 -3.337 8.093 1.00 0.00 ? ? ? ? ? 66 LYS A C 18 ATOM 40122 O O . LYS A 1 66 ? -5.491 -2.719 7.412 1.00 0.00 ? ? ? ? ? 66 LYS A O 18 ATOM 40123 C CB . LYS A 1 66 ? -4.906 -2.454 10.487 1.00 0.00 ? ? ? ? ? 66 LYS A CB 18 ATOM 40124 C CG . LYS A 1 66 ? -5.801 -3.674 10.711 1.00 0.00 ? ? ? ? ? 66 LYS A CG 18 ATOM 40125 C CD . LYS A 1 66 ? -7.155 -3.494 10.023 1.00 0.00 ? ? ? ? ? 66 LYS A CD 18 ATOM 40126 C CE . LYS A 1 66 ? -8.063 -2.567 10.834 1.00 0.00 ? ? ? ? ? 66 LYS A CE 18 ATOM 40127 N NZ . LYS A 1 66 ? -9.298 -3.274 11.238 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 18 ATOM 40128 H H . LYS A 1 66 ? -3.873 -0.972 8.070 1.00 0.00 ? ? ? ? ? 66 LYS A H 18 ATOM 40129 H HA . LYS A 1 66 ? -3.163 -3.296 9.610 1.00 0.00 ? ? ? ? ? 66 LYS A HA 18 ATOM 40130 H HB2 . LYS A 1 66 ? -4.306 -2.270 11.379 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 18 ATOM 40131 H HB3 . LYS A 1 66 ? -5.523 -1.570 10.331 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 18 ATOM 40132 H HG2 . LYS A 1 66 ? -5.309 -4.567 10.325 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 18 ATOM 40133 H HG3 . LYS A 1 66 ? -5.949 -3.830 11.780 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 18 ATOM 40134 H HD2 . LYS A 1 66 ? -7.008 -3.083 9.024 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 18 ATOM 40135 H HD3 . LYS A 1 66 ? -7.637 -4.464 9.901 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 18 ATOM 40136 H HE2 . LYS A 1 66 ? -7.534 -2.212 11.718 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 18 ATOM 40137 H HE3 . LYS A 1 66 ? -8.318 -1.688 10.241 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 18 ATOM 40138 H HZ1 . LYS A 1 66 ? -9.106 -4.251 11.337 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 18 ATOM 40139 H HZ2 . LYS A 1 66 ? -9.621 -2.909 12.111 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 18 ATOM 40140 H HZ3 . LYS A 1 66 ? -10.002 -3.142 10.541 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 18 ATOM 40141 N N . PRO A 1 67 ? -4.310 -4.629 7.876 1.00 0.00 ? ? ? ? ? 67 PRO A N 18 ATOM 40142 C CA . PRO A 1 67 ? -3.336 -5.285 8.730 1.00 0.00 ? ? ? ? ? 67 PRO A CA 18 ATOM 40143 C C . PRO A 1 67 ? -1.919 -4.797 8.422 1.00 0.00 ? ? ? ? ? 67 PRO A C 18 ATOM 40144 O O . PRO A 1 67 ? -1.632 -4.382 7.301 1.00 0.00 ? ? ? ? ? 67 PRO A O 18 ATOM 40145 C CB . PRO A 1 67 ? -3.522 -6.771 8.470 1.00 0.00 ? ? ? ? ? 67 PRO A CB 18 ATOM 40146 C CG . PRO A 1 67 ? -4.264 -6.873 7.147 1.00 0.00 ? ? ? ? ? 67 PRO A CG 18 ATOM 40147 C CD . PRO A 1 67 ? -4.814 -5.495 6.814 1.00 0.00 ? ? ? ? ? 67 PRO A CD 18 ATOM 40148 H HA . PRO A 1 67 ? -3.503 -5.053 9.689 1.00 0.00 ? ? ? ? ? 67 PRO A HA 18 ATOM 40149 H HB2 . PRO A 1 67 ? -2.561 -7.282 8.419 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 18 ATOM 40150 H HB3 . PRO A 1 67 ? -4.090 -7.241 9.273 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 18 ATOM 40151 H HG2 . PRO A 1 67 ? -3.594 -7.217 6.359 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 18 ATOM 40152 H HG3 . PRO A 1 67 ? -5.073 -7.600 7.218 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 18 ATOM 40153 H HD2 . PRO A 1 67 ? -4.475 -5.159 5.834 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 18 ATOM 40154 H HD3 . PRO A 1 67 ? -5.904 -5.499 6.790 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 18 ATOM 40155 N N . SER A 1 68 ? -1.071 -4.864 9.438 1.00 0.00 ? ? ? ? ? 68 SER A N 18 ATOM 40156 C CA . SER A 1 68 ? 0.309 -4.434 9.290 1.00 0.00 ? ? ? ? ? 68 SER A CA 18 ATOM 40157 C C . SER A 1 68 ? 1.247 -5.639 9.391 1.00 0.00 ? ? ? ? ? 68 SER A C 18 ATOM 40158 O O . SER A 1 68 ? 2.421 -5.547 9.038 1.00 0.00 ? ? ? ? ? 68 SER A O 18 ATOM 40159 C CB . SER A 1 68 ? 0.676 -3.386 10.343 1.00 0.00 ? ? ? ? ? 68 SER A CB 18 ATOM 40160 O OG . SER A 1 68 ? 0.889 -3.971 11.625 1.00 0.00 ? ? ? ? ? 68 SER A OG 18 ATOM 40161 H H . SER A 1 68 ? -1.313 -5.203 10.347 1.00 0.00 ? ? ? ? ? 68 SER A H 18 ATOM 40162 H HA . SER A 1 68 ? 0.367 -3.986 8.298 1.00 0.00 ? ? ? ? ? 68 SER A HA 18 ATOM 40163 H HB2 . SER A 1 68 ? 1.577 -2.859 10.031 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 18 ATOM 40164 H HB3 . SER A 1 68 ? -0.120 -2.645 10.410 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 18 ATOM 40165 H HG . SER A 1 68 ? 0.942 -3.256 12.322 1.00 0.00 ? ? ? ? ? 68 SER A HG 18 ATOM 40166 N N . ASN A 1 69 ? 0.692 -6.741 9.874 1.00 0.00 ? ? ? ? ? 69 ASN A N 18 ATOM 40167 C CA . ASN A 1 69 ? 1.463 -7.962 10.025 1.00 0.00 ? ? ? ? ? 69 ASN A CA 18 ATOM 40168 C C . ASN A 1 69 ? 0.559 -9.168 9.762 1.00 0.00 ? ? ? ? ? 69 ASN A C 18 ATOM 40169 O O . ASN A 1 69 ? -0.030 -9.721 10.690 1.00 0.00 ? ? ? ? ? 69 ASN A O 18 ATOM 40170 C CB . ASN A 1 69 ? 2.020 -8.090 11.445 1.00 0.00 ? ? ? ? ? 69 ASN A CB 18 ATOM 40171 C CG . ASN A 1 69 ? 0.958 -7.729 12.485 1.00 0.00 ? ? ? ? ? 69 ASN A CG 18 ATOM 40172 O OD1 . ASN A 1 69 ? 0.139 -8.543 12.882 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 18 ATOM 40173 N ND2 . ASN A 1 69 ? 1.015 -6.468 12.902 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 18 ATOM 40174 H H . ASN A 1 69 ? -0.265 -6.807 10.158 1.00 0.00 ? ? ? ? ? 69 ASN A H 18 ATOM 40175 H HA . ASN A 1 69 ? 2.272 -7.882 9.299 1.00 0.00 ? ? ? ? ? 69 ASN A HA 18 ATOM 40176 H HB2 . ASN A 1 69 ? 2.368 -9.109 11.613 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 18 ATOM 40177 H HB3 . ASN A 1 69 ? 2.884 -7.435 11.560 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 18 ATOM 40178 H HD21 . ASN A 1 69 ? 1.712 -5.851 12.536 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 18 ATOM 40179 H HD22 . ASN A 1 69 ? 0.362 -6.136 13.583 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 18 ATOM 40180 N N . SER A 1 70 ? 0.476 -9.540 8.494 1.00 0.00 ? ? ? ? ? 70 SER A N 18 ATOM 40181 C CA . SER A 1 70 ? -0.347 -10.670 8.097 1.00 0.00 ? ? ? ? ? 70 SER A CA 18 ATOM 40182 C C . SER A 1 70 ? 0.166 -11.254 6.779 1.00 0.00 ? ? ? ? ? 70 SER A C 18 ATOM 40183 O O . SER A 1 70 ? 1.283 -10.958 6.358 1.00 0.00 ? ? ? ? ? 70 SER A O 18 ATOM 40184 C CB . SER A 1 70 ? -1.815 -10.261 7.961 1.00 0.00 ? ? ? ? ? 70 SER A CB 18 ATOM 40185 O OG . SER A 1 70 ? -2.222 -9.379 9.003 1.00 0.00 ? ? ? ? ? 70 SER A OG 18 ATOM 40186 H H . SER A 1 70 ? 0.959 -9.085 7.745 1.00 0.00 ? ? ? ? ? 70 SER A H 18 ATOM 40187 H HA . SER A 1 70 ? -0.246 -11.397 8.903 1.00 0.00 ? ? ? ? ? 70 SER A HA 18 ATOM 40188 H HB2 . SER A 1 70 ? -1.968 -9.778 6.995 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 18 ATOM 40189 H HB3 . SER A 1 70 ? -2.442 -11.152 7.975 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 18 ATOM 40190 H HG . SER A 1 70 ? -1.885 -9.710 9.883 1.00 0.00 ? ? ? ? ? 70 SER A HG 18 ATOM 40191 N N . SER A 1 71 ? -0.675 -12.074 6.165 1.00 0.00 ? ? ? ? ? 71 SER A N 18 ATOM 40192 C CA . SER A 1 71 ? -0.320 -12.702 4.904 1.00 0.00 ? ? ? ? ? 71 SER A CA 18 ATOM 40193 C C . SER A 1 71 ? -1.534 -12.727 3.973 1.00 0.00 ? ? ? ? ? 71 SER A C 18 ATOM 40194 O O . SER A 1 71 ? -2.645 -12.398 4.386 1.00 0.00 ? ? ? ? ? 71 SER A O 18 ATOM 40195 C CB . SER A 1 71 ? 0.209 -14.120 5.124 1.00 0.00 ? ? ? ? ? 71 SER A CB 18 ATOM 40196 O OG . SER A 1 71 ? 1.044 -14.551 4.053 1.00 0.00 ? ? ? ? ? 71 SER A OG 18 ATOM 40197 H H . SER A 1 71 ? -1.581 -12.309 6.514 1.00 0.00 ? ? ? ? ? 71 SER A H 18 ATOM 40198 H HA . SER A 1 71 ? 0.471 -12.080 4.484 1.00 0.00 ? ? ? ? ? 71 SER A HA 18 ATOM 40199 H HB2 . SER A 1 71 ? 0.770 -14.156 6.058 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 18 ATOM 40200 H HB3 . SER A 1 71 ? -0.630 -14.808 5.230 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 18 ATOM 40201 H HG . SER A 1 71 ? 1.857 -15.006 4.415 1.00 0.00 ? ? ? ? ? 71 SER A HG 18 ATOM 40202 N N . CYS A 1 72 ? -1.281 -13.121 2.733 1.00 0.00 ? ? ? ? ? 72 CYS A N 18 ATOM 40203 C CA . CYS A 1 72 ? -2.339 -13.194 1.740 1.00 0.00 ? ? ? ? ? 72 CYS A CA 18 ATOM 40204 C C . CYS A 1 72 ? -2.200 -14.518 0.986 1.00 0.00 ? ? ? ? ? 72 CYS A C 18 ATOM 40205 O O . CYS A 1 72 ? -1.205 -14.744 0.300 1.00 0.00 ? ? ? ? ? 72 CYS A O 18 ATOM 40206 C CB . CYS A 1 72 ? -2.310 -11.992 0.793 1.00 0.00 ? ? ? ? ? 72 CYS A CB 18 ATOM 40207 S SG . CYS A 1 72 ? -3.565 -12.201 -0.522 1.00 0.00 ? ? ? ? ? 72 CYS A SG 18 ATOM 40208 H H . CYS A 1 72 ? -0.375 -13.387 2.405 1.00 0.00 ? ? ? ? ? 72 CYS A H 18 ATOM 40209 H HA . CYS A 1 72 ? -3.283 -13.156 2.285 1.00 0.00 ? ? ? ? ? 72 CYS A HA 18 ATOM 40210 H HB2 . CYS A 1 72 ? -2.504 -11.075 1.350 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 18 ATOM 40211 H HB3 . CYS A 1 72 ? -1.319 -11.892 0.350 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 18 ATOM 40212 H HG . CYS A 1 72 ? -2.704 -12.515 -1.486 1.00 0.00 ? ? ? ? ? 72 CYS A HG 18 ATOM 40213 N N . ASP A 1 73 ? -3.213 -15.358 1.139 1.00 0.00 ? ? ? ? ? 73 ASP A N 18 ATOM 40214 C CA . ASP A 1 73 ? -3.216 -16.654 0.481 1.00 0.00 ? ? ? ? ? 73 ASP A CA 18 ATOM 40215 C C . ASP A 1 73 ? -2.866 -16.471 -0.997 1.00 0.00 ? ? ? ? ? 73 ASP A C 18 ATOM 40216 O O . ASP A 1 73 ? -2.946 -15.363 -1.525 1.00 0.00 ? ? ? ? ? 73 ASP A O 18 ATOM 40217 C CB . ASP A 1 73 ? -4.596 -17.309 0.562 1.00 0.00 ? ? ? ? ? 73 ASP A CB 18 ATOM 40218 C CG . ASP A 1 73 ? -4.888 -18.042 1.873 1.00 0.00 ? ? ? ? ? 73 ASP A CG 18 ATOM 40219 O OD1 . ASP A 1 73 ? -5.090 -19.274 1.802 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 18 ATOM 40220 O OD2 . ASP A 1 73 ? -4.901 -17.355 2.917 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 18 ATOM 40221 H H . ASP A 1 73 ? -4.019 -15.167 1.699 1.00 0.00 ? ? ? ? ? 73 ASP A H 18 ATOM 40222 H HA . ASP A 1 73 ? -2.475 -17.248 1.015 1.00 0.00 ? ? ? ? ? 73 ASP A HA 18 ATOM 40223 H HB2 . ASP A 1 73 ? -5.356 -16.541 0.417 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 18 ATOM 40224 H HB3 . ASP A 1 73 ? -4.695 -18.016 -0.261 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 18 ATOM 40225 N N . PRO A 1 74 ? -2.475 -17.604 -1.639 1.00 0.00 ? ? ? ? ? 74 PRO A N 18 ATOM 40226 C CA . PRO A 1 74 ? -2.113 -17.580 -3.046 1.00 0.00 ? ? ? ? ? 74 PRO A CA 18 ATOM 40227 C C . PRO A 1 74 ? -3.356 -17.466 -3.931 1.00 0.00 ? ? ? ? ? 74 PRO A C 18 ATOM 40228 O O . PRO A 1 74 ? -4.337 -18.179 -3.724 1.00 0.00 ? ? ? ? ? 74 PRO A O 18 ATOM 40229 C CB . PRO A 1 74 ? -1.337 -18.867 -3.275 1.00 0.00 ? ? ? ? ? 74 PRO A CB 18 ATOM 40230 C CG . PRO A 1 74 ? -1.692 -19.779 -2.112 1.00 0.00 ? ? ? ? ? 74 PRO A CG 18 ATOM 40231 C CD . PRO A 1 74 ? -2.369 -18.934 -1.046 1.00 0.00 ? ? ? ? ? 74 PRO A CD 18 ATOM 40232 H HA . PRO A 1 74 ? -1.559 -16.773 -3.248 1.00 0.00 ? ? ? ? ? 74 PRO A HA 18 ATOM 40233 H HB2 . PRO A 1 74 ? -1.610 -19.324 -4.226 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 18 ATOM 40234 H HB3 . PRO A 1 74 ? -0.265 -18.676 -3.309 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 18 ATOM 40235 H HG2 . PRO A 1 74 ? -2.354 -20.580 -2.442 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 18 ATOM 40236 H HG3 . PRO A 1 74 ? -0.795 -20.253 -1.711 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 18 ATOM 40237 H HD2 . PRO A 1 74 ? -3.350 -19.333 -0.788 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 18 ATOM 40238 H HD3 . PRO A 1 74 ? -1.783 -18.911 -0.127 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 18 ATOM 40239 N N . GLY A 1 75 ? -3.274 -16.564 -4.898 1.00 0.00 ? ? ? ? ? 75 GLY A N 18 ATOM 40240 C CA . GLY A 1 75 ? -4.380 -16.347 -5.815 1.00 0.00 ? ? ? ? ? 75 GLY A CA 18 ATOM 40241 C C . GLY A 1 75 ? -5.454 -15.462 -5.179 1.00 0.00 ? ? ? ? ? 75 GLY A C 18 ATOM 40242 O O . GLY A 1 75 ? -6.539 -15.300 -5.735 1.00 0.00 ? ? ? ? ? 75 GLY A O 18 ATOM 40243 H H . GLY A 1 75 ? -2.472 -15.988 -5.059 1.00 0.00 ? ? ? ? ? 75 GLY A H 18 ATOM 40244 H HA2 . GLY A 1 75 ? -4.013 -15.880 -6.728 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 18 ATOM 40245 H HA3 . GLY A 1 75 ? -4.814 -17.305 -6.099 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 18 ATOM 40246 N N . ALA A 1 76 ? -5.115 -14.913 -4.022 1.00 0.00 ? ? ? ? ? 76 ALA A N 18 ATOM 40247 C CA . ALA A 1 76 ? -6.037 -14.050 -3.304 1.00 0.00 ? ? ? ? ? 76 ALA A CA 18 ATOM 40248 C C . ALA A 1 76 ? -5.421 -12.655 -3.168 1.00 0.00 ? ? ? ? ? 76 ALA A C 18 ATOM 40249 O O . ALA A 1 76 ? -4.319 -12.409 -3.655 1.00 0.00 ? ? ? ? ? 76 ALA A O 18 ATOM 40250 C CB . ALA A 1 76 ? -6.371 -14.674 -1.948 1.00 0.00 ? ? ? ? ? 76 ALA A CB 18 ATOM 40251 H H . ALA A 1 76 ? -4.230 -15.050 -3.576 1.00 0.00 ? ? ? ? ? 76 ALA A H 18 ATOM 40252 H HA . ALA A 1 76 ? -6.951 -13.978 -3.893 1.00 0.00 ? ? ? ? ? 76 ALA A HA 18 ATOM 40253 H HB1 . ALA A 1 76 ? -5.999 -15.698 -1.918 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 18 ATOM 40254 H HB2 . ALA A 1 76 ? -5.901 -14.093 -1.155 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 18 ATOM 40255 H HB3 . ALA A 1 76 ? -7.452 -14.676 -1.805 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 18 ATOM 40256 N N . SER A 1 77 ? -6.161 -11.779 -2.504 1.00 0.00 ? ? ? ? ? 77 SER A N 18 ATOM 40257 C CA . SER A 1 77 ? -5.701 -10.416 -2.297 1.00 0.00 ? ? ? ? ? 77 SER A CA 18 ATOM 40258 C C . SER A 1 77 ? -6.188 -9.900 -0.942 1.00 0.00 ? ? ? ? ? 77 SER A C 18 ATOM 40259 O O . SER A 1 77 ? -7.338 -10.121 -0.566 1.00 0.00 ? ? ? ? ? 77 SER A O 18 ATOM 40260 C CB . SER A 1 77 ? -6.184 -9.497 -3.421 1.00 0.00 ? ? ? ? ? 77 SER A CB 18 ATOM 40261 O OG . SER A 1 77 ? -7.513 -9.808 -3.832 1.00 0.00 ? ? ? ? ? 77 SER A OG 18 ATOM 40262 H H . SER A 1 77 ? -7.056 -11.988 -2.110 1.00 0.00 ? ? ? ? ? 77 SER A H 18 ATOM 40263 H HA . SER A 1 77 ? -4.613 -10.472 -2.317 1.00 0.00 ? ? ? ? ? 77 SER A HA 18 ATOM 40264 H HB2 . SER A 1 77 ? -6.142 -8.461 -3.084 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 18 ATOM 40265 H HB3 . SER A 1 77 ? -5.511 -9.582 -4.274 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 18 ATOM 40266 H HG . SER A 1 77 ? -7.496 -10.532 -4.521 1.00 0.00 ? ? ? ? ? 77 SER A HG 18 ATOM 40267 N N . ILE A 1 78 ? -5.288 -9.221 -0.245 1.00 0.00 ? ? ? ? ? 78 ILE A N 18 ATOM 40268 C CA . ILE A 1 78 ? -5.612 -8.671 1.060 1.00 0.00 ? ? ? ? ? 78 ILE A CA 18 ATOM 40269 C C . ILE A 1 78 ? -5.799 -7.157 0.939 1.00 0.00 ? ? ? ? ? 78 ILE A C 18 ATOM 40270 O O . ILE A 1 78 ? -5.434 -6.562 -0.074 1.00 0.00 ? ? ? ? ? 78 ILE A O 18 ATOM 40271 C CB . ILE A 1 78 ? -4.557 -9.079 2.090 1.00 0.00 ? ? ? ? ? 78 ILE A CB 18 ATOM 40272 C CG1 . ILE A 1 78 ? -5.110 -8.977 3.512 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 18 ATOM 40273 C CG2 . ILE A 1 78 ? -3.274 -8.263 1.914 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 18 ATOM 40274 C CD1 . ILE A 1 78 ? -4.616 -10.138 4.378 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 18 ATOM 40275 H H . ILE A 1 78 ? -4.355 -9.046 -0.559 1.00 0.00 ? ? ? ? ? 78 ILE A H 18 ATOM 40276 H HA . ILE A 1 78 ? -6.557 -9.112 1.375 1.00 0.00 ? ? ? ? ? 78 ILE A HA 18 ATOM 40277 H HB . ILE A 1 78 ? -4.299 -10.125 1.919 1.00 0.00 ? ? ? ? ? 78 ILE A HB 18 ATOM 40278 H HG12 . ILE A 1 78 ? -4.805 -8.031 3.958 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 18 ATOM 40279 H HG13 . ILE A 1 78 ? -6.200 -8.979 3.483 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 18 ATOM 40280 H HG21 . ILE A 1 78 ? -2.986 -7.830 2.871 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 18 ATOM 40281 H HG22 . ILE A 1 78 ? -2.477 -8.913 1.554 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 18 ATOM 40282 H HG23 . ILE A 1 78 ? -3.447 -7.466 1.191 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 18 ATOM 40283 H HD11 . ILE A 1 78 ? -5.471 -10.694 4.763 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 18 ATOM 40284 H HD12 . ILE A 1 78 ? -3.994 -10.800 3.776 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 18 ATOM 40285 H HD13 . ILE A 1 78 ? -4.032 -9.747 5.211 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 18 ATOM 40286 N N . ASP A 1 79 ? -6.368 -6.578 1.986 1.00 0.00 ? ? ? ? ? 79 ASP A N 18 ATOM 40287 C CA . ASP A 1 79 ? -6.608 -5.145 2.009 1.00 0.00 ? ? ? ? ? 79 ASP A CA 18 ATOM 40288 C C . ASP A 1 79 ? -5.879 -4.530 3.205 1.00 0.00 ? ? ? ? ? 79 ASP A C 18 ATOM 40289 O O . ASP A 1 79 ? -6.181 -4.852 4.353 1.00 0.00 ? ? ? ? ? 79 ASP A O 18 ATOM 40290 C CB . ASP A 1 79 ? -8.100 -4.839 2.156 1.00 0.00 ? ? ? ? ? 79 ASP A CB 18 ATOM 40291 C CG . ASP A 1 79 ? -8.802 -5.574 3.300 1.00 0.00 ? ? ? ? ? 79 ASP A CG 18 ATOM 40292 O OD1 . ASP A 1 79 ? -8.819 -5.006 4.413 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 18 ATOM 40293 O OD2 . ASP A 1 79 ? -9.304 -6.688 3.035 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 18 ATOM 40294 H H . ASP A 1 79 ? -6.662 -7.069 2.806 1.00 0.00 ? ? ? ? ? 79 ASP A H 18 ATOM 40295 H HA . ASP A 1 79 ? -6.231 -4.776 1.056 1.00 0.00 ? ? ? ? ? 79 ASP A HA 18 ATOM 40296 H HB2 . ASP A 1 79 ? -8.223 -3.766 2.305 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 18 ATOM 40297 H HB3 . ASP A 1 79 ? -8.601 -5.091 1.221 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 18 ATOM 40298 N N . ILE A 1 80 ? -4.934 -3.654 2.895 1.00 0.00 ? ? ? ? ? 80 ILE A N 18 ATOM 40299 C CA . ILE A 1 80 ? -4.160 -2.991 3.930 1.00 0.00 ? ? ? ? ? 80 ILE A CA 18 ATOM 40300 C C . ILE A 1 80 ? -4.585 -1.523 4.017 1.00 0.00 ? ? ? ? ? 80 ILE A C 18 ATOM 40301 O O . ILE A 1 80 ? -4.086 -0.684 3.269 1.00 0.00 ? ? ? ? ? 80 ILE A O 18 ATOM 40302 C CB . ILE A 1 80 ? -2.662 -3.184 3.686 1.00 0.00 ? ? ? ? ? 80 ILE A CB 18 ATOM 40303 C CG1 . ILE A 1 80 ? -2.370 -4.589 3.154 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 18 ATOM 40304 C CG2 . ILE A 1 80 ? -1.856 -2.870 4.947 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 18 ATOM 40305 C CD1 . ILE A 1 80 ? -2.717 -5.653 4.196 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 18 ATOM 40306 H H . ILE A 1 80 ? -4.695 -3.398 1.958 1.00 0.00 ? ? ? ? ? 80 ILE A H 18 ATOM 40307 H HA . ILE A 1 80 ? -4.397 -3.476 4.877 1.00 0.00 ? ? ? ? ? 80 ILE A HA 18 ATOM 40308 H HB . ILE A 1 80 ? -2.347 -2.477 2.918 1.00 0.00 ? ? ? ? ? 80 ILE A HB 18 ATOM 40309 H HG12 . ILE A 1 80 ? -2.946 -4.764 2.245 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 18 ATOM 40310 H HG13 . ILE A 1 80 ? -1.317 -4.668 2.884 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 18 ATOM 40311 H HG21 . ILE A 1 80 ? -1.223 -2.001 4.767 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 18 ATOM 40312 H HG22 . ILE A 1 80 ? -2.537 -2.659 5.771 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 18 ATOM 40313 H HG23 . ILE A 1 80 ? -1.232 -3.727 5.202 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 18 ATOM 40314 H HD11 . ILE A 1 80 ? -2.491 -5.273 5.193 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 18 ATOM 40315 H HD12 . ILE A 1 80 ? -3.778 -5.893 4.131 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 18 ATOM 40316 H HD13 . ILE A 1 80 ? -2.128 -6.551 4.008 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 18 ATOM 40317 N N . ILE A 1 81 ? -5.502 -1.259 4.936 1.00 0.00 ? ? ? ? ? 81 ILE A N 18 ATOM 40318 C CA . ILE A 1 81 ? -5.999 0.092 5.130 1.00 0.00 ? ? ? ? ? 81 ILE A CA 18 ATOM 40319 C C . ILE A 1 81 ? -4.909 0.943 5.786 1.00 0.00 ? ? ? ? ? 81 ILE A C 18 ATOM 40320 O O . ILE A 1 81 ? -4.143 0.448 6.611 1.00 0.00 ? ? ? ? ? 81 ILE A O 18 ATOM 40321 C CB . ILE A 1 81 ? -7.315 0.072 5.910 1.00 0.00 ? ? ? ? ? 81 ILE A CB 18 ATOM 40322 C CG1 . ILE A 1 81 ? -8.460 -0.451 5.039 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 18 ATOM 40323 C CG2 . ILE A 1 81 ? -7.626 1.450 6.498 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 18 ATOM 40324 C CD1 . ILE A 1 81 ? -8.605 -1.968 5.177 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 18 ATOM 40325 H H . ILE A 1 81 ? -5.902 -1.948 5.540 1.00 0.00 ? ? ? ? ? 81 ILE A H 18 ATOM 40326 H HA . ILE A 1 81 ? -6.214 0.506 4.145 1.00 0.00 ? ? ? ? ? 81 ILE A HA 18 ATOM 40327 H HB . ILE A 1 81 ? -7.206 -0.618 6.746 1.00 0.00 ? ? ? ? ? 81 ILE A HB 18 ATOM 40328 H HG12 . ILE A 1 81 ? -9.392 0.035 5.328 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 18 ATOM 40329 H HG13 . ILE A 1 81 ? -8.276 -0.193 3.997 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 18 ATOM 40330 H HG21 . ILE A 1 81 ? -7.407 2.218 5.757 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 18 ATOM 40331 H HG22 . ILE A 1 81 ? -8.679 1.499 6.772 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 18 ATOM 40332 H HG23 . ILE A 1 81 ? -7.012 1.613 7.384 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 18 ATOM 40333 H HD11 . ILE A 1 81 ? -7.788 -2.357 5.785 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 18 ATOM 40334 H HD12 . ILE A 1 81 ? -9.556 -2.200 5.655 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 18 ATOM 40335 H HD13 . ILE A 1 81 ? -8.574 -2.427 4.189 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 18 ATOM 40336 N N . VAL A 1 82 ? -4.874 2.208 5.393 1.00 0.00 ? ? ? ? ? 82 VAL A N 18 ATOM 40337 C CA . VAL A 1 82 ? -3.891 3.132 5.932 1.00 0.00 ? ? ? ? ? 82 VAL A CA 18 ATOM 40338 C C . VAL A 1 82 ? -4.554 4.488 6.181 1.00 0.00 ? ? ? ? ? 82 VAL A C 18 ATOM 40339 O O . VAL A 1 82 ? -4.690 5.294 5.262 1.00 0.00 ? ? ? ? ? 82 VAL A O 18 ATOM 40340 C CB . VAL A 1 82 ? -2.685 3.219 4.995 1.00 0.00 ? ? ? ? ? 82 VAL A CB 18 ATOM 40341 C CG1 . VAL A 1 82 ? -1.760 4.368 5.397 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 18 ATOM 40342 C CG2 . VAL A 1 82 ? -1.925 1.891 4.954 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 18 ATOM 40343 H H . VAL A 1 82 ? -5.501 2.602 4.721 1.00 0.00 ? ? ? ? ? 82 VAL A H 18 ATOM 40344 H HA . VAL A 1 82 ? -3.549 2.729 6.886 1.00 0.00 ? ? ? ? ? 82 VAL A HA 18 ATOM 40345 H HB . VAL A 1 82 ? -3.056 3.423 3.990 1.00 0.00 ? ? ? ? ? 82 VAL A HB 18 ATOM 40346 H HG11 . VAL A 1 82 ? -1.069 4.582 4.581 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 18 ATOM 40347 H HG12 . VAL A 1 82 ? -2.355 5.256 5.611 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 18 ATOM 40348 H HG13 . VAL A 1 82 ? -1.195 4.086 6.286 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 18 ATOM 40349 H HG21 . VAL A 1 82 ? -2.455 1.189 4.310 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 18 ATOM 40350 H HG22 . VAL A 1 82 ? -0.922 2.059 4.562 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 18 ATOM 40351 H HG23 . VAL A 1 82 ? -1.858 1.480 5.962 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 18 ATOM 40352 N N . SER A 1 83 ? -4.950 4.698 7.428 1.00 0.00 ? ? ? ? ? 83 SER A N 18 ATOM 40353 C CA . SER A 1 83 ? -5.596 5.943 7.808 1.00 0.00 ? ? ? ? ? 83 SER A CA 18 ATOM 40354 C C . SER A 1 83 ? -4.755 6.668 8.861 1.00 0.00 ? ? ? ? ? 83 SER A C 18 ATOM 40355 O O . SER A 1 83 ? -4.254 6.046 9.796 1.00 0.00 ? ? ? ? ? 83 SER A O 18 ATOM 40356 C CB . SER A 1 83 ? -7.009 5.690 8.339 1.00 0.00 ? ? ? ? ? 83 SER A CB 18 ATOM 40357 O OG . SER A 1 83 ? -7.130 4.407 8.946 1.00 0.00 ? ? ? ? ? 83 SER A OG 18 ATOM 40358 H H . SER A 1 83 ? -4.836 4.037 8.169 1.00 0.00 ? ? ? ? ? 83 SER A H 18 ATOM 40359 H HA . SER A 1 83 ? -5.652 6.530 6.892 1.00 0.00 ? ? ? ? ? 83 SER A HA 18 ATOM 40360 H HB2 . SER A 1 83 ? -7.266 6.461 9.066 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 18 ATOM 40361 H HB3 . SER A 1 83 ? -7.723 5.773 7.520 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 18 ATOM 40362 H HG . SER A 1 83 ? -7.022 4.485 9.937 1.00 0.00 ? ? ? ? ? 83 SER A HG 18 ATOM 40363 N N . PRO A 1 84 ? -4.623 8.007 8.668 1.00 0.00 ? ? ? ? ? 84 PRO A N 18 ATOM 40364 C CA . PRO A 1 84 ? -3.851 8.824 9.589 1.00 0.00 ? ? ? ? ? 84 PRO A CA 18 ATOM 40365 C C . PRO A 1 84 ? -4.619 9.053 10.893 1.00 0.00 ? ? ? ? ? 84 PRO A C 18 ATOM 40366 O O . PRO A 1 84 ? -5.780 8.665 11.011 1.00 0.00 ? ? ? ? ? 84 PRO A O 18 ATOM 40367 C CB . PRO A 1 84 ? -3.569 10.111 8.833 1.00 0.00 ? ? ? ? ? 84 PRO A CB 18 ATOM 40368 C CG . PRO A 1 84 ? -4.580 10.158 7.698 1.00 0.00 ? ? ? ? ? 84 PRO A CG 18 ATOM 40369 C CD . PRO A 1 84 ? -5.202 8.777 7.571 1.00 0.00 ? ? ? ? ? 84 PRO A CD 18 ATOM 40370 H HA . PRO A 1 84 ? -3.008 8.353 9.847 1.00 0.00 ? ? ? ? ? 84 PRO A HA 18 ATOM 40371 H HB2 . PRO A 1 84 ? -3.673 10.979 9.485 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 18 ATOM 40372 H HB3 . PRO A 1 84 ? -2.549 10.123 8.448 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 18 ATOM 40373 H HG2 . PRO A 1 84 ? -5.347 10.906 7.901 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 18 ATOM 40374 H HG3 . PRO A 1 84 ? -4.094 10.446 6.766 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 18 ATOM 40375 H HD2 . PRO A 1 84 ? -6.288 8.824 7.650 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 18 ATOM 40376 H HD3 . PRO A 1 84 ? -4.972 8.327 6.606 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 18 ATOM 40377 N N . HIS A 1 85 ? -3.938 9.682 11.840 1.00 0.00 ? ? ? ? ? 85 HIS A N 18 ATOM 40378 C CA . HIS A 1 85 ? -4.541 9.967 13.131 1.00 0.00 ? ? ? ? ? 85 HIS A CA 18 ATOM 40379 C C . HIS A 1 85 ? -5.705 10.943 12.950 1.00 0.00 ? ? ? ? ? 85 HIS A C 18 ATOM 40380 O O . HIS A 1 85 ? -6.725 10.832 13.629 1.00 0.00 ? ? ? ? ? 85 HIS A O 18 ATOM 40381 C CB . HIS A 1 85 ? -3.491 10.474 14.121 1.00 0.00 ? ? ? ? ? 85 HIS A CB 18 ATOM 40382 C CG . HIS A 1 85 ? -2.886 9.392 14.984 1.00 0.00 ? ? ? ? ? 85 HIS A CG 18 ATOM 40383 N ND1 . HIS A 1 85 ? -3.620 8.325 15.471 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 18 ATOM 40384 C CD2 . HIS A 1 85 ? -1.612 9.223 15.440 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 18 ATOM 40385 C CE1 . HIS A 1 85 ? -2.814 7.555 16.188 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 18 ATOM 40386 N NE2 . HIS A 1 85 ? -1.570 8.114 16.167 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 18 ATOM 40387 H H . HIS A 1 85 ? -2.994 9.994 11.737 1.00 0.00 ? ? ? ? ? 85 HIS A H 18 ATOM 40388 H HA . HIS A 1 85 ? -4.927 9.021 13.512 1.00 0.00 ? ? ? ? ? 85 HIS A HA 18 ATOM 40389 H HB2 . HIS A 1 85 ? -2.694 10.970 13.567 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 18 ATOM 40390 H HB3 . HIS A 1 85 ? -3.947 11.226 14.765 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 18 ATOM 40391 H HD1 . HIS A 1 85 ? -4.594 8.162 15.310 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 18 ATOM 40392 H HD2 . HIS A 1 85 ? -0.771 9.887 15.240 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 18 ATOM 40393 H HE1 . HIS A 1 85 ? -3.095 6.637 16.703 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 18 ATOM 40394 N N . GLY A 1 86 ? -5.514 11.877 12.030 1.00 0.00 ? ? ? ? ? 86 GLY A N 18 ATOM 40395 C CA . GLY A 1 86 ? -6.535 12.872 11.750 1.00 0.00 ? ? ? ? ? 86 GLY A CA 18 ATOM 40396 C C . GLY A 1 86 ? -5.966 14.288 11.858 1.00 0.00 ? ? ? ? ? 86 GLY A C 18 ATOM 40397 O O . GLY A 1 86 ? -5.723 14.942 10.845 1.00 0.00 ? ? ? ? ? 86 GLY A O 18 ATOM 40398 H H . GLY A 1 86 ? -4.682 11.960 11.482 1.00 0.00 ? ? ? ? ? 86 GLY A H 18 ATOM 40399 H HA2 . GLY A 1 86 ? -6.938 12.713 10.750 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 18 ATOM 40400 H HA3 . GLY A 1 86 ? -7.363 12.755 12.450 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 18 ATOM 40401 N N . GLY A 1 87 ? -5.769 14.719 13.096 1.00 0.00 ? ? ? ? ? 87 GLY A N 18 ATOM 40402 C CA . GLY A 1 87 ? -5.233 16.045 13.349 1.00 0.00 ? ? ? ? ? 87 GLY A CA 18 ATOM 40403 C C . GLY A 1 87 ? -4.157 16.407 12.323 1.00 0.00 ? ? ? ? ? 87 GLY A C 18 ATOM 40404 O O . GLY A 1 87 ? -4.344 17.318 11.517 1.00 0.00 ? ? ? ? ? 87 GLY A O 18 ATOM 40405 H H . GLY A 1 87 ? -5.969 14.181 13.914 1.00 0.00 ? ? ? ? ? 87 GLY A H 18 ATOM 40406 H HA2 . GLY A 1 87 ? -6.037 16.780 13.313 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 18 ATOM 40407 H HA3 . GLY A 1 87 ? -4.810 16.085 14.353 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 18 ATOM 40408 N N . LEU A 1 88 ? -3.054 15.676 12.386 1.00 0.00 ? ? ? ? ? 88 LEU A N 18 ATOM 40409 C CA . LEU A 1 88 ? -1.949 15.908 11.472 1.00 0.00 ? ? ? ? ? 88 LEU A CA 18 ATOM 40410 C C . LEU A 1 88 ? -2.470 15.893 10.033 1.00 0.00 ? ? ? ? ? 88 LEU A C 18 ATOM 40411 O O . LEU A 1 88 ? -3.674 15.778 9.807 1.00 0.00 ? ? ? ? ? 88 LEU A O 18 ATOM 40412 C CB . LEU A 1 88 ? -0.822 14.906 11.728 1.00 0.00 ? ? ? ? ? 88 LEU A CB 18 ATOM 40413 C CG . LEU A 1 88 ? -1.229 13.432 11.758 1.00 0.00 ? ? ? ? ? 88 LEU A CG 18 ATOM 40414 C CD1 . LEU A 1 88 ? -1.181 12.821 10.356 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 18 ATOM 40415 C CD2 . LEU A 1 88 ? -0.375 12.647 12.755 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 18 ATOM 40416 H H . LEU A 1 88 ? -2.910 14.937 13.044 1.00 0.00 ? ? ? ? ? 88 LEU A H 18 ATOM 40417 H HA . LEU A 1 88 ? -1.552 16.901 11.685 1.00 0.00 ? ? ? ? ? 88 LEU A HA 18 ATOM 40418 H HB2 . LEU A 1 88 ? -0.063 15.037 10.956 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 18 ATOM 40419 H HB3 . LEU A 1 88 ? -0.353 15.152 12.681 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 18 ATOM 40420 H HG . LEU A 1 88 ? -2.262 13.370 12.101 1.00 0.00 ? ? ? ? ? 88 LEU A HG 18 ATOM 40421 H HD11 . LEU A 1 88 ? -0.400 13.309 9.774 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 18 ATOM 40422 H HD12 . LEU A 1 88 ? -0.965 11.755 10.432 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 18 ATOM 40423 H HD13 . LEU A 1 88 ? -2.144 12.963 9.865 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 18 ATOM 40424 H HD21 . LEU A 1 88 ? -0.927 12.520 13.686 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 18 ATOM 40425 H HD22 . LEU A 1 88 ? -0.136 11.669 12.338 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 18 ATOM 40426 H HD23 . LEU A 1 88 ? 0.548 13.193 12.952 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 18 ATOM 40427 N N . THR A 1 89 ? -1.538 16.010 9.099 1.00 0.00 ? ? ? ? ? 89 THR A N 18 ATOM 40428 C CA . THR A 1 89 ? -1.889 16.011 7.689 1.00 0.00 ? ? ? ? ? 89 THR A CA 18 ATOM 40429 C C . THR A 1 89 ? -0.920 15.129 6.898 1.00 0.00 ? ? ? ? ? 89 THR A C 18 ATOM 40430 O O . THR A 1 89 ? 0.113 14.713 7.419 1.00 0.00 ? ? ? ? ? 89 THR A O 18 ATOM 40431 C CB . THR A 1 89 ? -1.917 17.463 7.209 1.00 0.00 ? ? ? ? ? 89 THR A CB 18 ATOM 40432 O OG1 . THR A 1 89 ? -1.940 17.360 5.788 1.00 0.00 ? ? ? ? ? 89 THR A OG1 18 ATOM 40433 C CG2 . THR A 1 89 ? -0.611 18.204 7.508 1.00 0.00 ? ? ? ? ? 89 THR A CG2 18 ATOM 40434 H H . THR A 1 89 ? -0.561 16.103 9.292 1.00 0.00 ? ? ? ? ? 89 THR A H 18 ATOM 40435 H HA . THR A 1 89 ? -2.881 15.573 7.581 1.00 0.00 ? ? ? ? ? 89 THR A HA 18 ATOM 40436 H HB . THR A 1 89 ? -2.771 17.995 7.629 1.00 0.00 ? ? ? ? ? 89 THR A HB 18 ATOM 40437 H HG1 . THR A 1 89 ? -2.614 17.994 5.410 1.00 0.00 ? ? ? ? ? 89 THR A HG1 18 ATOM 40438 H HG21 . THR A 1 89 ? 0.108 18.007 6.712 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 18 ATOM 40439 H HG22 . THR A 1 89 ? -0.806 19.275 7.565 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 18 ATOM 40440 H HG23 . THR A 1 89 ? -0.206 17.857 8.458 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 18 ATOM 40441 N N . VAL A 1 90 ? -1.290 14.869 5.652 1.00 0.00 ? ? ? ? ? 90 VAL A N 18 ATOM 40442 C CA . VAL A 1 90 ? -0.467 14.043 4.785 1.00 0.00 ? ? ? ? ? 90 VAL A CA 18 ATOM 40443 C C . VAL A 1 90 ? 0.481 14.939 3.985 1.00 0.00 ? ? ? ? ? 90 VAL A C 18 ATOM 40444 O O . VAL A 1 90 ? 0.048 15.908 3.363 1.00 0.00 ? ? ? ? ? 90 VAL A O 18 ATOM 40445 C CB . VAL A 1 90 ? -1.355 13.170 3.897 1.00 0.00 ? ? ? ? ? 90 VAL A CB 18 ATOM 40446 C CG1 . VAL A 1 90 ? -0.522 12.420 2.856 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 18 ATOM 40447 C CG2 . VAL A 1 90 ? -2.185 12.198 4.738 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 18 ATOM 40448 H H . VAL A 1 90 ? -2.132 15.210 5.236 1.00 0.00 ? ? ? ? ? 90 VAL A H 18 ATOM 40449 H HA . VAL A 1 90 ? 0.125 13.386 5.421 1.00 0.00 ? ? ? ? ? 90 VAL A HA 18 ATOM 40450 H HB . VAL A 1 90 ? -2.045 13.825 3.365 1.00 0.00 ? ? ? ? ? 90 VAL A HB 18 ATOM 40451 H HG11 . VAL A 1 90 ? 0.131 13.123 2.338 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 18 ATOM 40452 H HG12 . VAL A 1 90 ? 0.083 11.661 3.352 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 18 ATOM 40453 H HG13 . VAL A 1 90 ? -1.185 11.942 2.135 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 18 ATOM 40454 H HG21 . VAL A 1 90 ? -2.134 11.202 4.298 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 18 ATOM 40455 H HG22 . VAL A 1 90 ? -1.789 12.167 5.753 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 18 ATOM 40456 H HG23 . VAL A 1 90 ? -3.222 12.532 4.762 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 18 ATOM 40457 N N . SER A 1 91 ? 1.757 14.584 4.027 1.00 0.00 ? ? ? ? ? 91 SER A N 18 ATOM 40458 C CA . SER A 1 91 ? 2.770 15.343 3.314 1.00 0.00 ? ? ? ? ? 91 SER A CA 18 ATOM 40459 C C . SER A 1 91 ? 3.703 14.393 2.561 1.00 0.00 ? ? ? ? ? 91 SER A C 18 ATOM 40460 O O . SER A 1 91 ? 3.594 13.175 2.695 1.00 0.00 ? ? ? ? ? 91 SER A O 18 ATOM 40461 C CB . SER A 1 91 ? 3.572 16.226 4.272 1.00 0.00 ? ? ? ? ? 91 SER A CB 18 ATOM 40462 O OG . SER A 1 91 ? 4.113 17.371 3.618 1.00 0.00 ? ? ? ? ? 91 SER A OG 18 ATOM 40463 H H . SER A 1 91 ? 2.101 13.794 4.536 1.00 0.00 ? ? ? ? ? 91 SER A H 18 ATOM 40464 H HA . SER A 1 91 ? 2.219 15.973 2.616 1.00 0.00 ? ? ? ? ? 91 SER A HA 18 ATOM 40465 H HB2 . SER A 1 91 ? 2.930 16.548 5.093 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 18 ATOM 40466 H HB3 . SER A 1 91 ? 4.382 15.643 4.711 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 18 ATOM 40467 H HG . SER A 1 91 ? 5.006 17.150 3.226 1.00 0.00 ? ? ? ? ? 91 SER A HG 18 ATOM 40468 N N . ALA A 1 92 ? 4.599 14.986 1.786 1.00 0.00 ? ? ? ? ? 92 ALA A N 18 ATOM 40469 C CA . ALA A 1 92 ? 5.550 14.208 1.011 1.00 0.00 ? ? ? ? ? 92 ALA A CA 18 ATOM 40470 C C . ALA A 1 92 ? 6.835 14.028 1.821 1.00 0.00 ? ? ? ? ? 92 ALA A C 18 ATOM 40471 O O . ALA A 1 92 ? 7.932 14.051 1.266 1.00 0.00 ? ? ? ? ? 92 ALA A O 18 ATOM 40472 C CB . ALA A 1 92 ? 5.800 14.897 -0.332 1.00 0.00 ? ? ? ? ? 92 ALA A CB 18 ATOM 40473 H H . ALA A 1 92 ? 4.680 15.978 1.682 1.00 0.00 ? ? ? ? ? 92 ALA A H 18 ATOM 40474 H HA . ALA A 1 92 ? 5.106 13.229 0.827 1.00 0.00 ? ? ? ? ? 92 ALA A HA 18 ATOM 40475 H HB1 . ALA A 1 92 ? 5.750 14.159 -1.133 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 18 ATOM 40476 H HB2 . ALA A 1 92 ? 5.040 15.661 -0.495 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 18 ATOM 40477 H HB3 . ALA A 1 92 ? 6.786 15.360 -0.325 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 18 ATOM 40478 N N . GLN A 1 93 ? 6.656 13.852 3.122 1.00 0.00 ? ? ? ? ? 93 GLN A N 18 ATOM 40479 C CA . GLN A 1 93 ? 7.788 13.668 4.015 1.00 0.00 ? ? ? ? ? 93 GLN A CA 18 ATOM 40480 C C . GLN A 1 93 ? 7.796 12.244 4.576 1.00 0.00 ? ? ? ? ? 93 GLN A C 18 ATOM 40481 O O . GLN A 1 93 ? 8.858 11.685 4.844 1.00 0.00 ? ? ? ? ? 93 GLN A O 18 ATOM 40482 C CB . GLN A 1 93 ? 7.770 14.701 5.143 1.00 0.00 ? ? ? ? ? 93 GLN A CB 18 ATOM 40483 C CG . GLN A 1 93 ? 8.383 16.026 4.683 1.00 0.00 ? ? ? ? ? 93 GLN A CG 18 ATOM 40484 C CD . GLN A 1 93 ? 9.854 16.121 5.093 1.00 0.00 ? ? ? ? ? 93 GLN A CD 18 ATOM 40485 O OE1 . GLN A 1 93 ? 10.638 15.204 4.906 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 18 ATOM 40486 N NE2 . GLN A 1 93 ? 10.184 17.277 5.661 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 18 ATOM 40487 H H . GLN A 1 93 ? 5.761 13.834 3.567 1.00 0.00 ? ? ? ? ? 93 GLN A H 18 ATOM 40488 H HA . GLN A 1 93 ? 8.672 13.828 3.398 1.00 0.00 ? ? ? ? ? 93 GLN A HA 18 ATOM 40489 H HB2 . GLN A 1 93 ? 6.745 14.866 5.474 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 18 ATOM 40490 H HB3 . GLN A 1 93 ? 8.324 14.318 6.001 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 18 ATOM 40491 H HG2 . GLN A 1 93 ? 8.297 16.114 3.600 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 18 ATOM 40492 H HG3 . GLN A 1 93 ? 7.827 16.857 5.116 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 18 ATOM 40493 H HE21 . GLN A 1 93 ? 9.492 17.988 5.785 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 18 ATOM 40494 H HE22 . GLN A 1 93 ? 11.124 17.435 5.963 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 18 ATOM 40495 N N . ASP A 1 94 ? 6.599 11.699 4.736 1.00 0.00 ? ? ? ? ? 94 ASP A N 18 ATOM 40496 C CA . ASP A 1 94 ? 6.455 10.351 5.259 1.00 0.00 ? ? ? ? ? 94 ASP A CA 18 ATOM 40497 C C . ASP A 1 94 ? 6.573 9.347 4.111 1.00 0.00 ? ? ? ? ? 94 ASP A C 18 ATOM 40498 O O . ASP A 1 94 ? 6.219 9.654 2.974 1.00 0.00 ? ? ? ? ? 94 ASP A O 18 ATOM 40499 C CB . ASP A 1 94 ? 5.087 10.159 5.916 1.00 0.00 ? ? ? ? ? 94 ASP A CB 18 ATOM 40500 C CG . ASP A 1 94 ? 3.920 9.988 4.942 1.00 0.00 ? ? ? ? ? 94 ASP A CG 18 ATOM 40501 O OD1 . ASP A 1 94 ? 3.619 8.820 4.615 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 18 ATOM 40502 O OD2 . ASP A 1 94 ? 3.354 11.030 4.545 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 18 ATOM 40503 H H . ASP A 1 94 ? 5.740 12.161 4.515 1.00 0.00 ? ? ? ? ? 94 ASP A H 18 ATOM 40504 H HA . ASP A 1 94 ? 7.254 10.242 5.993 1.00 0.00 ? ? ? ? ? 94 ASP A HA 18 ATOM 40505 H HB2 . ASP A 1 94 ? 5.131 9.283 6.564 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 18 ATOM 40506 H HB3 . ASP A 1 94 ? 4.884 11.018 6.556 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 18 ATOM 40507 N N . ARG A 1 95 ? 7.072 8.167 4.448 1.00 0.00 ? ? ? ? ? 95 ARG A N 18 ATOM 40508 C CA . ARG A 1 95 ? 7.242 7.116 3.459 1.00 0.00 ? ? ? ? ? 95 ARG A CA 18 ATOM 40509 C C . ARG A 1 95 ? 6.724 5.784 4.007 1.00 0.00 ? ? ? ? ? 95 ARG A C 18 ATOM 40510 O O . ARG A 1 95 ? 6.871 5.497 5.194 1.00 0.00 ? ? ? ? ? 95 ARG A O 18 ATOM 40511 C CB . ARG A 1 95 ? 8.712 6.961 3.067 1.00 0.00 ? ? ? ? ? 95 ARG A CB 18 ATOM 40512 C CG . ARG A 1 95 ? 8.868 5.981 1.902 1.00 0.00 ? ? ? ? ? 95 ARG A CG 18 ATOM 40513 C CD . ARG A 1 95 ? 8.828 6.714 0.559 1.00 0.00 ? ? ? ? ? 95 ARG A CD 18 ATOM 40514 N NE . ARG A 1 95 ? 10.041 6.398 -0.227 1.00 0.00 ? ? ? ? ? 95 ARG A NE 18 ATOM 40515 C CZ . ARG A 1 95 ? 11.223 7.007 -0.061 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 18 ATOM 40516 N NH1 . ARG A 1 95 ? 11.358 7.967 0.863 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 18 ATOM 40517 N NH2 . ARG A 1 95 ? 12.270 6.655 -0.820 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 18 ATOM 40518 H H . ARG A 1 95 ? 7.358 7.925 5.375 1.00 0.00 ? ? ? ? ? 95 ARG A H 18 ATOM 40519 H HA . ARG A 1 95 ? 6.654 7.443 2.602 1.00 0.00 ? ? ? ? ? 95 ARG A HA 18 ATOM 40520 H HB2 . ARG A 1 95 ? 9.122 7.932 2.787 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 18 ATOM 40521 H HB3 . ARG A 1 95 ? 9.286 6.608 3.923 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 18 ATOM 40522 H HG2 . ARG A 1 95 ? 9.812 5.443 1.998 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 18 ATOM 40523 H HG3 . ARG A 1 95 ? 8.072 5.237 1.938 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 18 ATOM 40524 H HD2 . ARG A 1 95 ? 7.937 6.422 0.003 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 18 ATOM 40525 H HD3 . ARG A 1 95 ? 8.761 7.789 0.725 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 18 ATOM 40526 H HE . ARG A 1 95 ? 9.975 5.685 -0.925 1.00 0.00 ? ? ? ? ? 95 ARG A HE 18 ATOM 40527 H HH11 . ARG A 1 95 ? 10.577 8.230 1.429 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 18 ATOM 40528 H HH12 . ARG A 1 95 ? 12.241 8.422 0.987 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 18 ATOM 40529 H HH21 . ARG A 1 95 ? 12.169 5.938 -1.510 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 18 ATOM 40530 H HH22 . ARG A 1 95 ? 13.152 7.109 -0.696 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 18 ATOM 40531 N N . PHE A 1 96 ? 6.129 5.006 3.115 1.00 0.00 ? ? ? ? ? 96 PHE A N 18 ATOM 40532 C CA . PHE A 1 96 ? 5.589 3.711 3.493 1.00 0.00 ? ? ? ? ? 96 PHE A CA 18 ATOM 40533 C C . PHE A 1 96 ? 6.449 2.574 2.938 1.00 0.00 ? ? ? ? ? 96 PHE A C 18 ATOM 40534 O O . PHE A 1 96 ? 7.130 2.743 1.928 1.00 0.00 ? ? ? ? ? 96 PHE A O 18 ATOM 40535 C CB . PHE A 1 96 ? 4.187 3.617 2.887 1.00 0.00 ? ? ? ? ? 96 PHE A CB 18 ATOM 40536 C CG . PHE A 1 96 ? 3.077 4.139 3.802 1.00 0.00 ? ? ? ? ? 96 PHE A CG 18 ATOM 40537 C CD1 . PHE A 1 96 ? 2.558 5.379 3.601 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 18 ATOM 40538 C CD2 . PHE A 1 96 ? 2.610 3.362 4.816 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 18 ATOM 40539 C CE1 . PHE A 1 96 ? 1.528 5.864 4.450 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 18 ATOM 40540 C CE2 . PHE A 1 96 ? 1.580 3.846 5.664 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 18 ATOM 40541 C CZ . PHE A 1 96 ? 1.060 5.087 5.463 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 18 ATOM 40542 H H . PHE A 1 96 ? 6.013 5.246 2.151 1.00 0.00 ? ? ? ? ? 96 PHE A H 18 ATOM 40543 H HA . PHE A 1 96 ? 5.589 3.666 4.582 1.00 0.00 ? ? ? ? ? 96 PHE A HA 18 ATOM 40544 H HB2 . PHE A 1 96 ? 4.168 4.177 1.953 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 18 ATOM 40545 H HB3 . PHE A 1 96 ? 3.979 2.576 2.638 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 18 ATOM 40546 H HD1 . PHE A 1 96 ? 2.932 6.002 2.788 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 18 ATOM 40547 H HD2 . PHE A 1 96 ? 3.026 2.367 4.977 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 18 ATOM 40548 H HE1 . PHE A 1 96 ? 1.111 6.858 4.288 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 18 ATOM 40549 H HE2 . PHE A 1 96 ? 1.205 3.224 6.477 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 18 ATOM 40550 H HZ . PHE A 1 96 ? 0.270 5.459 6.115 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 18 ATOM 40551 N N . LEU A 1 97 ? 6.390 1.442 3.623 1.00 0.00 ? ? ? ? ? 97 LEU A N 18 ATOM 40552 C CA . LEU A 1 97 ? 7.156 0.277 3.211 1.00 0.00 ? ? ? ? ? 97 LEU A CA 18 ATOM 40553 C C . LEU A 1 97 ? 6.301 -0.979 3.389 1.00 0.00 ? ? ? ? ? 97 LEU A C 18 ATOM 40554 O O . LEU A 1 97 ? 5.777 -1.230 4.473 1.00 0.00 ? ? ? ? ? 97 LEU A O 18 ATOM 40555 C CB . LEU A 1 97 ? 8.491 0.223 3.956 1.00 0.00 ? ? ? ? ? 97 LEU A CB 18 ATOM 40556 C CG . LEU A 1 97 ? 9.414 -0.942 3.594 1.00 0.00 ? ? ? ? ? 97 LEU A CG 18 ATOM 40557 C CD1 . LEU A 1 97 ? 8.961 -2.234 4.278 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 18 ATOM 40558 C CD2 . LEU A 1 97 ? 9.522 -1.105 2.076 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 18 ATOM 40559 H H . LEU A 1 97 ? 5.834 1.313 4.444 1.00 0.00 ? ? ? ? ? 97 LEU A H 18 ATOM 40560 H HA . LEU A 1 97 ? 7.382 0.394 2.151 1.00 0.00 ? ? ? ? ? 97 LEU A HA 18 ATOM 40561 H HB2 . LEU A 1 97 ? 9.025 1.155 3.772 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 18 ATOM 40562 H HB3 . LEU A 1 97 ? 8.286 0.179 5.026 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 18 ATOM 40563 H HG . LEU A 1 97 ? 10.413 -0.715 3.965 1.00 0.00 ? ? ? ? ? 97 LEU A HG 18 ATOM 40564 H HD11 . LEU A 1 97 ? 8.352 -2.816 3.587 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 18 ATOM 40565 H HD12 . LEU A 1 97 ? 9.836 -2.816 4.570 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 18 ATOM 40566 H HD13 . LEU A 1 97 ? 8.375 -1.989 5.164 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 18 ATOM 40567 H HD21 . LEU A 1 97 ? 9.966 -0.208 1.645 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 18 ATOM 40568 H HD22 . LEU A 1 97 ? 10.148 -1.967 1.847 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 18 ATOM 40569 H HD23 . LEU A 1 97 ? 8.528 -1.256 1.656 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 18 ATOM 40570 N N . ILE A 1 98 ? 6.185 -1.736 2.307 1.00 0.00 ? ? ? ? ? 98 ILE A N 18 ATOM 40571 C CA . ILE A 1 98 ? 5.402 -2.959 2.330 1.00 0.00 ? ? ? ? ? 98 ILE A CA 18 ATOM 40572 C C . ILE A 1 98 ? 6.319 -4.151 2.049 1.00 0.00 ? ? ? ? ? 98 ILE A C 18 ATOM 40573 O O . ILE A 1 98 ? 6.993 -4.192 1.021 1.00 0.00 ? ? ? ? ? 98 ILE A O 18 ATOM 40574 C CB . ILE A 1 98 ? 4.217 -2.855 1.368 1.00 0.00 ? ? ? ? ? 98 ILE A CB 18 ATOM 40575 C CG1 . ILE A 1 98 ? 3.135 -1.930 1.929 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 18 ATOM 40576 C CG2 . ILE A 1 98 ? 3.665 -4.241 1.026 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 18 ATOM 40577 C CD1 . ILE A 1 98 ? 2.767 -0.842 0.919 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 18 ATOM 40578 H H . ILE A 1 98 ? 6.614 -1.524 1.429 1.00 0.00 ? ? ? ? ? 98 ILE A H 18 ATOM 40579 H HA . ILE A 1 98 ? 4.994 -3.067 3.335 1.00 0.00 ? ? ? ? ? 98 ILE A HA 18 ATOM 40580 H HB . ILE A 1 98 ? 4.570 -2.411 0.438 1.00 0.00 ? ? ? ? ? 98 ILE A HB 18 ATOM 40581 H HG12 . ILE A 1 98 ? 2.249 -2.512 2.181 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 18 ATOM 40582 H HG13 . ILE A 1 98 ? 3.488 -1.471 2.853 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 18 ATOM 40583 H HG21 . ILE A 1 98 ? 3.415 -4.770 1.946 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 18 ATOM 40584 H HG22 . ILE A 1 98 ? 2.770 -4.135 0.414 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 18 ATOM 40585 H HG23 . ILE A 1 98 ? 4.417 -4.806 0.476 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 18 ATOM 40586 H HD11 . ILE A 1 98 ? 2.164 -0.078 1.411 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 18 ATOM 40587 H HD12 . ILE A 1 98 ? 3.677 -0.388 0.526 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 18 ATOM 40588 H HD13 . ILE A 1 98 ? 2.198 -1.283 0.101 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 18 ATOM 40589 N N . MET A 1 99 ? 6.316 -5.093 2.982 1.00 0.00 ? ? ? ? ? 99 MET A N 18 ATOM 40590 C CA . MET A 1 99 ? 7.139 -6.282 2.848 1.00 0.00 ? ? ? ? ? 99 MET A CA 18 ATOM 40591 C C . MET A 1 99 ? 6.298 -7.486 2.418 1.00 0.00 ? ? ? ? ? 99 MET A C 18 ATOM 40592 O O . MET A 1 99 ? 5.098 -7.535 2.684 1.00 0.00 ? ? ? ? ? 99 MET A O 18 ATOM 40593 C CB . MET A 1 99 ? 7.819 -6.586 4.184 1.00 0.00 ? ? ? ? ? 99 MET A CB 18 ATOM 40594 C CG . MET A 1 99 ? 8.919 -5.565 4.484 1.00 0.00 ? ? ? ? ? 99 MET A CG 18 ATOM 40595 S SD . MET A 1 99 ? 10.033 -6.213 5.719 1.00 0.00 ? ? ? ? ? 99 MET A SD 18 ATOM 40596 C CE . MET A 1 99 ? 8.856 -6.938 6.849 1.00 0.00 ? ? ? ? ? 99 MET A CE 18 ATOM 40597 H H . MET A 1 99 ? 5.765 -5.052 3.816 1.00 0.00 ? ? ? ? ? 99 MET A H 18 ATOM 40598 H HA . MET A 1 99 ? 7.870 -6.046 2.075 1.00 0.00 ? ? ? ? ? 99 MET A HA 18 ATOM 40599 H HB2 . MET A 1 99 ? 7.079 -6.575 4.984 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 18 ATOM 40600 H HB3 . MET A 1 99 ? 8.247 -7.589 4.159 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 18 ATOM 40601 H HG2 . MET A 1 99 ? 9.469 -5.332 3.573 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 18 ATOM 40602 H HG3 . MET A 1 99 ? 8.475 -4.633 4.836 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 18 ATOM 40603 H HE1 . MET A 1 99 ? 9.387 -7.522 7.600 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 18 ATOM 40604 H HE2 . MET A 1 99 ? 8.287 -6.147 7.338 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 18 ATOM 40605 H HE3 . MET A 1 99 ? 8.176 -7.587 6.297 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 18 ATOM 40606 N N . ALA A 1 100 ? 6.960 -8.426 1.760 1.00 0.00 ? ? ? ? ? 100 ALA A N 18 ATOM 40607 C CA . ALA A 1 100 ? 6.289 -9.626 1.291 1.00 0.00 ? ? ? ? ? 100 ALA A CA 18 ATOM 40608 C C . ALA A 1 100 ? 7.313 -10.752 1.137 1.00 0.00 ? ? ? ? ? 100 ALA A C 18 ATOM 40609 O O . ALA A 1 100 ? 8.251 -10.639 0.349 1.00 0.00 ? ? ? ? ? 100 ALA A O 18 ATOM 40610 C CB . ALA A 1 100 ? 5.555 -9.322 -0.017 1.00 0.00 ? ? ? ? ? 100 ALA A CB 18 ATOM 40611 H H . ALA A 1 100 ? 7.936 -8.378 1.548 1.00 0.00 ? ? ? ? ? 100 ALA A H 18 ATOM 40612 H HA . ALA A 1 100 ? 5.556 -9.913 2.046 1.00 0.00 ? ? ? ? ? 100 ALA A HA 18 ATOM 40613 H HB1 . ALA A 1 100 ? 5.989 -9.914 -0.823 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 18 ATOM 40614 H HB2 . ALA A 1 100 ? 4.500 -9.573 0.091 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 18 ATOM 40615 H HB3 . ALA A 1 100 ? 5.654 -8.262 -0.251 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 18 ATOM 40616 N N . ALA A 1 101 ? 7.099 -11.812 1.902 1.00 0.00 ? ? ? ? ? 101 ALA A N 18 ATOM 40617 C CA . ALA A 1 101 ? 7.992 -12.958 1.860 1.00 0.00 ? ? ? ? ? 101 ALA A CA 18 ATOM 40618 C C . ALA A 1 101 ? 7.169 -14.233 1.667 1.00 0.00 ? ? ? ? ? 101 ALA A C 18 ATOM 40619 O O . ALA A 1 101 ? 6.137 -14.414 2.311 1.00 0.00 ? ? ? ? ? 101 ALA A O 18 ATOM 40620 C CB . ALA A 1 101 ? 8.835 -12.995 3.136 1.00 0.00 ? ? ? ? ? 101 ALA A CB 18 ATOM 40621 H H . ALA A 1 101 ? 6.333 -11.896 2.540 1.00 0.00 ? ? ? ? ? 101 ALA A H 18 ATOM 40622 H HA . ALA A 1 101 ? 8.655 -12.830 1.005 1.00 0.00 ? ? ? ? ? 101 ALA A HA 18 ATOM 40623 H HB1 . ALA A 1 101 ? 8.617 -13.908 3.689 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 18 ATOM 40624 H HB2 . ALA A 1 101 ? 9.893 -12.972 2.874 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 18 ATOM 40625 H HB3 . ALA A 1 101 ? 8.596 -12.129 3.755 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 18 ATOM 40626 N N . GLU A 1 102 ? 7.658 -15.086 0.779 1.00 0.00 ? ? ? ? ? 102 GLU A N 18 ATOM 40627 C CA . GLU A 1 102 ? 6.981 -16.339 0.493 1.00 0.00 ? ? ? ? ? 102 GLU A CA 18 ATOM 40628 C C . GLU A 1 102 ? 7.103 -17.291 1.685 1.00 0.00 ? ? ? ? ? 102 GLU A C 18 ATOM 40629 O O . GLU A 1 102 ? 8.208 -17.659 2.080 1.00 0.00 ? ? ? ? ? 102 GLU A O 18 ATOM 40630 C CB . GLU A 1 102 ? 7.533 -16.982 -0.781 1.00 0.00 ? ? ? ? ? 102 GLU A CB 18 ATOM 40631 C CG . GLU A 1 102 ? 6.399 -17.497 -1.670 1.00 0.00 ? ? ? ? ? 102 GLU A CG 18 ATOM 40632 C CD . GLU A 1 102 ? 6.899 -18.586 -2.621 1.00 0.00 ? ? ? ? ? 102 GLU A CD 18 ATOM 40633 O OE1 . GLU A 1 102 ? 7.583 -19.506 -2.121 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 18 ATOM 40634 O OE2 . GLU A 1 102 ? 6.586 -18.475 -3.826 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 18 ATOM 40635 H H . GLU A 1 102 ? 8.499 -14.931 0.259 1.00 0.00 ? ? ? ? ? 102 GLU A H 18 ATOM 40636 H HA . GLU A 1 102 ? 5.936 -16.075 0.336 1.00 0.00 ? ? ? ? ? 102 GLU A HA 18 ATOM 40637 H HB2 . GLU A 1 102 ? 8.129 -16.255 -1.331 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 18 ATOM 40638 H HB3 . GLU A 1 102 ? 8.197 -17.806 -0.519 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 18 ATOM 40639 H HG2 . GLU A 1 102 ? 5.595 -17.892 -1.049 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 18 ATOM 40640 H HG3 . GLU A 1 102 ? 5.980 -16.671 -2.246 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 18 ATOM 40641 N N . MET A 1 103 ? 5.951 -17.664 2.224 1.00 0.00 ? ? ? ? ? 103 MET A N 18 ATOM 40642 C CA . MET A 1 103 ? 5.915 -18.566 3.362 1.00 0.00 ? ? ? ? ? 103 MET A CA 18 ATOM 40643 C C . MET A 1 103 ? 5.930 -20.026 2.905 1.00 0.00 ? ? ? ? ? 103 MET A C 18 ATOM 40644 O O . MET A 1 103 ? 5.804 -20.309 1.714 1.00 0.00 ? ? ? ? ? 103 MET A O 18 ATOM 40645 C CB . MET A 1 103 ? 4.652 -18.301 4.184 1.00 0.00 ? ? ? ? ? 103 MET A CB 18 ATOM 40646 C CG . MET A 1 103 ? 4.905 -17.231 5.247 1.00 0.00 ? ? ? ? ? 103 MET A CG 18 ATOM 40647 S SD . MET A 1 103 ? 3.353 -16.564 5.823 1.00 0.00 ? ? ? ? ? 103 MET A SD 18 ATOM 40648 C CE . MET A 1 103 ? 3.364 -17.160 7.506 1.00 0.00 ? ? ? ? ? 103 MET A CE 18 ATOM 40649 H H . MET A 1 103 ? 5.057 -17.361 1.896 1.00 0.00 ? ? ? ? ? 103 MET A H 18 ATOM 40650 H HA . MET A 1 103 ? 6.816 -18.349 3.937 1.00 0.00 ? ? ? ? ? 103 MET A HA 18 ATOM 40651 H HB2 . MET A 1 103 ? 3.846 -17.980 3.524 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 18 ATOM 40652 H HB3 . MET A 1 103 ? 4.325 -19.224 4.662 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 18 ATOM 40653 H HG2 . MET A 1 103 ? 5.458 -17.660 6.083 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 18 ATOM 40654 H HG3 . MET A 1 103 ? 5.522 -16.433 4.833 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 18 ATOM 40655 H HE1 . MET A 1 103 ? 2.445 -16.855 8.006 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 18 ATOM 40656 H HE2 . MET A 1 103 ? 3.432 -18.248 7.505 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 18 ATOM 40657 H HE3 . MET A 1 103 ? 4.221 -16.743 8.034 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 18 ATOM 40658 N N . GLU A 1 104 ? 6.085 -20.915 3.875 1.00 0.00 ? ? ? ? ? 104 GLU A N 18 ATOM 40659 C CA . GLU A 1 104 ? 6.118 -22.339 3.587 1.00 0.00 ? ? ? ? ? 104 GLU A CA 18 ATOM 40660 C C . GLU A 1 104 ? 4.697 -22.875 3.398 1.00 0.00 ? ? ? ? ? 104 GLU A C 18 ATOM 40661 O O . GLU A 1 104 ? 3.839 -22.188 2.848 1.00 0.00 ? ? ? ? ? 104 GLU A O 18 ATOM 40662 C CB . GLU A 1 104 ? 6.850 -23.105 4.691 1.00 0.00 ? ? ? ? ? 104 GLU A CB 18 ATOM 40663 C CG . GLU A 1 104 ? 8.035 -22.297 5.225 1.00 0.00 ? ? ? ? ? 104 GLU A CG 18 ATOM 40664 C CD . GLU A 1 104 ? 9.204 -23.215 5.591 1.00 0.00 ? ? ? ? ? 104 GLU A CD 18 ATOM 40665 O OE1 . GLU A 1 104 ? 9.952 -23.580 4.659 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 18 ATOM 40666 O OE2 . GLU A 1 104 ? 9.322 -23.530 6.795 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 18 ATOM 40667 H H . GLU A 1 104 ? 6.187 -20.677 4.841 1.00 0.00 ? ? ? ? ? 104 GLU A H 18 ATOM 40668 H HA . GLU A 1 104 ? 6.676 -22.434 2.656 1.00 0.00 ? ? ? ? ? 104 GLU A HA 18 ATOM 40669 H HB2 . GLU A 1 104 ? 6.160 -23.326 5.505 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 18 ATOM 40670 H HB3 . GLU A 1 104 ? 7.203 -24.061 4.303 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 18 ATOM 40671 H HG2 . GLU A 1 104 ? 8.356 -21.576 4.473 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 18 ATOM 40672 H HG3 . GLU A 1 104 ? 7.727 -21.728 6.101 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 18 ATOM 40673 N N . GLN A 1 105 ? 4.494 -24.099 3.865 1.00 0.00 ? ? ? ? ? 105 GLN A N 18 ATOM 40674 C CA . GLN A 1 105 ? 3.192 -24.735 3.754 1.00 0.00 ? ? ? ? ? 105 GLN A CA 18 ATOM 40675 C C . GLN A 1 105 ? 2.124 -23.881 4.439 1.00 0.00 ? ? ? ? ? 105 GLN A C 18 ATOM 40676 O O . GLN A 1 105 ? 2.368 -22.721 4.769 1.00 0.00 ? ? ? ? ? 105 GLN A O 18 ATOM 40677 C CB . GLN A 1 105 ? 3.222 -26.149 4.338 1.00 0.00 ? ? ? ? ? 105 GLN A CB 18 ATOM 40678 C CG . GLN A 1 105 ? 3.435 -26.113 5.852 1.00 0.00 ? ? ? ? ? 105 GLN A CG 18 ATOM 40679 C CD . GLN A 1 105 ? 4.441 -27.179 6.290 1.00 0.00 ? ? ? ? ? 105 GLN A CD 18 ATOM 40680 O OE1 . GLN A 1 105 ? 4.087 -28.243 6.770 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 18 ATOM 40681 N NE2 . GLN A 1 105 ? 5.711 -26.835 6.099 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 18 ATOM 40682 H H . GLN A 1 105 ? 5.198 -24.651 4.311 1.00 0.00 ? ? ? ? ? 105 GLN A H 18 ATOM 40683 H HA . GLN A 1 105 ? 2.989 -24.794 2.685 1.00 0.00 ? ? ? ? ? 105 GLN A HA 18 ATOM 40684 H HB2 . GLN A 1 105 ? 2.286 -26.660 4.111 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 18 ATOM 40685 H HB3 . GLN A 1 105 ? 4.020 -26.724 3.868 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 18 ATOM 40686 H HG2 . GLN A 1 105 ? 3.792 -25.126 6.149 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 18 ATOM 40687 H HG3 . GLN A 1 105 ? 2.484 -26.274 6.361 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 18 ATOM 40688 H HE21 . GLN A 1 105 ? 5.934 -25.945 5.700 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 18 ATOM 40689 H HE22 . GLN A 1 105 ? 6.444 -27.466 6.354 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 18 ATOM 40690 N N . SER A 1 106 ? 0.962 -24.487 4.634 1.00 0.00 ? ? ? ? ? 106 SER A N 18 ATOM 40691 C CA . SER A 1 106 ? -0.145 -23.797 5.274 1.00 0.00 ? ? ? ? ? 106 SER A CA 18 ATOM 40692 C C . SER A 1 106 ? 0.306 -23.217 6.616 1.00 0.00 ? ? ? ? ? 106 SER A C 18 ATOM 40693 O O . SER A 1 106 ? 0.623 -23.961 7.543 1.00 0.00 ? ? ? ? ? 106 SER A O 18 ATOM 40694 C CB . SER A 1 106 ? -1.337 -24.735 5.475 1.00 0.00 ? ? ? ? ? 106 SER A CB 18 ATOM 40695 O OG . SER A 1 106 ? -2.258 -24.667 4.390 1.00 0.00 ? ? ? ? ? 106 SER A OG 18 ATOM 40696 H H . SER A 1 106 ? 0.771 -25.431 4.363 1.00 0.00 ? ? ? ? ? 106 SER A H 18 ATOM 40697 H HA . SER A 1 106 ? -0.423 -22.998 4.586 1.00 0.00 ? ? ? ? ? 106 SER A HA 18 ATOM 40698 H HB2 . SER A 1 106 ? -0.978 -25.759 5.583 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 18 ATOM 40699 H HB3 . SER A 1 106 ? -1.849 -24.477 6.402 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 18 ATOM 40700 H HG . SER A 1 106 ? -1.957 -25.265 3.647 1.00 0.00 ? ? ? ? ? 106 SER A HG 18 ATOM 40701 N N . SER A 1 107 ? 0.322 -21.894 6.677 1.00 0.00 ? ? ? ? ? 107 SER A N 18 ATOM 40702 C CA . SER A 1 107 ? 0.729 -21.205 7.890 1.00 0.00 ? ? ? ? ? 107 SER A CA 18 ATOM 40703 C C . SER A 1 107 ? -0.253 -20.076 8.206 1.00 0.00 ? ? ? ? ? 107 SER A C 18 ATOM 40704 O O . SER A 1 107 ? -0.741 -19.402 7.300 1.00 0.00 ? ? ? ? ? 107 SER A O 18 ATOM 40705 C CB . SER A 1 107 ? 2.150 -20.653 7.760 1.00 0.00 ? ? ? ? ? 107 SER A CB 18 ATOM 40706 O OG . SER A 1 107 ? 3.134 -21.622 8.109 1.00 0.00 ? ? ? ? ? 107 SER A OG 18 ATOM 40707 H H . SER A 1 107 ? 0.063 -21.296 5.919 1.00 0.00 ? ? ? ? ? 107 SER A H 18 ATOM 40708 H HA . SER A 1 107 ? 0.705 -21.963 8.674 1.00 0.00 ? ? ? ? ? 107 SER A HA 18 ATOM 40709 H HB2 . SER A 1 107 ? 2.317 -20.320 6.735 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 18 ATOM 40710 H HB3 . SER A 1 107 ? 2.259 -19.778 8.401 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 18 ATOM 40711 H HG . SER A 1 107 ? 2.781 -22.543 7.945 1.00 0.00 ? ? ? ? ? 107 SER A HG 18 ATOM 40712 N N . GLY A 1 108 ? -0.513 -19.903 9.494 1.00 0.00 ? ? ? ? ? 108 GLY A N 18 ATOM 40713 C CA . GLY A 1 108 ? -1.428 -18.866 9.940 1.00 0.00 ? ? ? ? ? 108 GLY A CA 18 ATOM 40714 C C . GLY A 1 108 ? -0.957 -17.485 9.481 1.00 0.00 ? ? ? ? ? 108 GLY A C 18 ATOM 40715 O O . GLY A 1 108 ? -0.015 -17.374 8.699 1.00 0.00 ? ? ? ? ? 108 GLY A O 18 ATOM 40716 H H . GLY A 1 108 ? -0.111 -20.455 10.224 1.00 0.00 ? ? ? ? ? 108 GLY A H 18 ATOM 40717 H HA2 . GLY A 1 108 ? -2.426 -19.063 9.547 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 18 ATOM 40718 H HA3 . GLY A 1 108 ? -1.504 -18.886 11.027 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 18 ATOM 40719 N N . THR A 1 109 ? -1.635 -16.465 9.989 1.00 0.00 ? ? ? ? ? 109 THR A N 18 ATOM 40720 C CA . THR A 1 109 ? -1.297 -15.095 9.641 1.00 0.00 ? ? ? ? ? 109 THR A CA 18 ATOM 40721 C C . THR A 1 109 ? -1.591 -14.159 10.815 1.00 0.00 ? ? ? ? ? 109 THR A C 18 ATOM 40722 O O . THR A 1 109 ? -1.969 -13.006 10.614 1.00 0.00 ? ? ? ? ? 109 THR A O 18 ATOM 40723 C CB . THR A 1 109 ? -2.060 -14.729 8.366 1.00 0.00 ? ? ? ? ? 109 THR A CB 18 ATOM 40724 O OG1 . THR A 1 109 ? -3.416 -15.048 8.670 1.00 0.00 ? ? ? ? ? 109 THR A OG1 18 ATOM 40725 C CG2 . THR A 1 109 ? -1.715 -15.649 7.193 1.00 0.00 ? ? ? ? ? 109 THR A CG2 18 ATOM 40726 H H . THR A 1 109 ? -2.400 -16.564 10.625 1.00 0.00 ? ? ? ? ? 109 THR A H 18 ATOM 40727 H HA . THR A 1 109 ? -0.225 -15.043 9.451 1.00 0.00 ? ? ? ? ? 109 THR A HA 18 ATOM 40728 H HB . THR A 1 109 ? -1.899 -13.684 8.103 1.00 0.00 ? ? ? ? ? 109 THR A HB 18 ATOM 40729 H HG1 . THR A 1 109 ? -3.469 -15.953 9.091 1.00 0.00 ? ? ? ? ? 109 THR A HG1 18 ATOM 40730 H HG21 . THR A 1 109 ? -2.233 -15.305 6.297 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 18 ATOM 40731 H HG22 . THR A 1 109 ? -0.639 -15.630 7.021 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 18 ATOM 40732 H HG23 . THR A 1 109 ? -2.028 -16.667 7.425 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 18 ATOM 40733 N N . GLY A 1 110 ? -1.407 -14.691 12.015 1.00 0.00 ? ? ? ? ? 110 GLY A N 18 ATOM 40734 C CA . GLY A 1 110 ? -1.648 -13.918 13.221 1.00 0.00 ? ? ? ? ? 110 GLY A CA 18 ATOM 40735 C C . GLY A 1 110 ? -0.486 -12.961 13.500 1.00 0.00 ? ? ? ? ? 110 GLY A C 18 ATOM 40736 O O . GLY A 1 110 ? 0.393 -12.785 12.658 1.00 0.00 ? ? ? ? ? 110 GLY A O 18 ATOM 40737 H H . GLY A 1 110 ? -1.099 -15.630 12.169 1.00 0.00 ? ? ? ? ? 110 GLY A H 18 ATOM 40738 H HA2 . GLY A 1 110 ? -2.573 -13.351 13.115 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 18 ATOM 40739 H HA3 . GLY A 1 110 ? -1.781 -14.590 14.068 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 18 ATOM 40740 N N . PRO A 1 111 ? -0.522 -12.354 14.716 1.00 0.00 ? ? ? ? ? 111 PRO A N 18 ATOM 40741 C CA . PRO A 1 111 ? 0.517 -11.420 15.117 1.00 0.00 ? ? ? ? ? 111 PRO A CA 18 ATOM 40742 C C . PRO A 1 111 ? 1.806 -12.158 15.485 1.00 0.00 ? ? ? ? ? 111 PRO A C 18 ATOM 40743 O O . PRO A 1 111 ? 2.884 -11.567 15.491 1.00 0.00 ? ? ? ? ? 111 PRO A O 18 ATOM 40744 C CB . PRO A 1 111 ? -0.078 -10.646 16.282 1.00 0.00 ? ? ? ? ? 111 PRO A CB 18 ATOM 40745 C CG . PRO A 1 111 ? -1.240 -11.484 16.789 1.00 0.00 ? ? ? ? ? 111 PRO A CG 18 ATOM 40746 C CD . PRO A 1 111 ? -1.548 -12.539 15.738 1.00 0.00 ? ? ? ? ? 111 PRO A CD 18 ATOM 40747 H HA . PRO A 1 111 ? 0.755 -10.818 14.355 1.00 0.00 ? ? ? ? ? 111 PRO A HA 18 ATOM 40748 H HB2 . PRO A 1 111 ? 0.663 -10.491 17.066 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 18 ATOM 40749 H HB3 . PRO A 1 111 ? -0.416 -9.660 15.964 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 18 ATOM 40750 H HG2 . PRO A 1 111 ? -0.986 -11.955 17.739 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 18 ATOM 40751 H HG3 . PRO A 1 111 ? -2.114 -10.857 16.967 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 18 ATOM 40752 H HD2 . PRO A 1 111 ? -1.509 -13.542 16.161 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 18 ATOM 40753 H HD3 . PRO A 1 111 ? -2.547 -12.406 15.324 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 18 ATOM 40754 N N . ALA A 1 112 ? 1.651 -13.440 15.782 1.00 0.00 ? ? ? ? ? 112 ALA A N 18 ATOM 40755 C CA . ALA A 1 112 ? 2.789 -14.266 16.150 1.00 0.00 ? ? ? ? ? 112 ALA A CA 18 ATOM 40756 C C . ALA A 1 112 ? 3.342 -14.951 14.899 1.00 0.00 ? ? ? ? ? 112 ALA A C 18 ATOM 40757 O O . ALA A 1 112 ? 4.470 -14.684 14.488 1.00 0.00 ? ? ? ? ? 112 ALA A O 18 ATOM 40758 C CB . ALA A 1 112 ? 2.366 -15.268 17.226 1.00 0.00 ? ? ? ? ? 112 ALA A CB 18 ATOM 40759 H H . ALA A 1 112 ? 0.770 -13.914 15.774 1.00 0.00 ? ? ? ? ? 112 ALA A H 18 ATOM 40760 H HA . ALA A 1 112 ? 3.555 -13.609 16.563 1.00 0.00 ? ? ? ? ? 112 ALA A HA 18 ATOM 40761 H HB1 . ALA A 1 112 ? 1.810 -16.084 16.764 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 18 ATOM 40762 H HB2 . ALA A 1 112 ? 3.252 -15.666 17.720 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 18 ATOM 40763 H HB3 . ALA A 1 112 ? 1.735 -14.768 17.960 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 18 ATOM 40764 N N . GLU A 1 113 ? 2.522 -15.822 14.329 1.00 0.00 ? ? ? ? ? 113 GLU A N 18 ATOM 40765 C CA . GLU A 1 113 ? 2.915 -16.548 13.133 1.00 0.00 ? ? ? ? ? 113 GLU A CA 18 ATOM 40766 C C . GLU A 1 113 ? 3.824 -15.680 12.260 1.00 0.00 ? ? ? ? ? 113 GLU A C 18 ATOM 40767 O O . GLU A 1 113 ? 4.828 -16.160 11.735 1.00 0.00 ? ? ? ? ? 113 GLU A O 18 ATOM 40768 C CB . GLU A 1 113 ? 1.688 -17.018 12.349 1.00 0.00 ? ? ? ? ? 113 GLU A CB 18 ATOM 40769 C CG . GLU A 1 113 ? 1.092 -18.283 12.970 1.00 0.00 ? ? ? ? ? 113 GLU A CG 18 ATOM 40770 C CD . GLU A 1 113 ? 1.372 -19.507 12.096 1.00 0.00 ? ? ? ? ? 113 GLU A CD 18 ATOM 40771 O OE1 . GLU A 1 113 ? 1.452 -20.612 12.676 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 18 ATOM 40772 O OE2 . GLU A 1 113 ? 1.499 -19.310 10.868 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 18 ATOM 40773 H H . GLU A 1 113 ? 1.606 -16.033 14.670 1.00 0.00 ? ? ? ? ? 113 GLU A H 18 ATOM 40774 H HA . GLU A 1 113 ? 3.466 -17.418 13.491 1.00 0.00 ? ? ? ? ? 113 GLU A HA 18 ATOM 40775 H HB2 . GLU A 1 113 ? 0.938 -16.228 12.333 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 18 ATOM 40776 H HB3 . GLU A 1 113 ? 1.967 -17.214 11.314 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 18 ATOM 40777 H HG2 . GLU A 1 113 ? 1.513 -18.437 13.964 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 18 ATOM 40778 H HG3 . GLU A 1 113 ? 0.017 -18.159 13.095 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 18 ATOM 40779 N N . LEU A 1 114 ? 3.440 -14.419 12.132 1.00 0.00 ? ? ? ? ? 114 LEU A N 18 ATOM 40780 C CA . LEU A 1 114 ? 4.208 -13.480 11.332 1.00 0.00 ? ? ? ? ? 114 LEU A CA 18 ATOM 40781 C C . LEU A 1 114 ? 5.524 -13.165 12.046 1.00 0.00 ? ? ? ? ? 114 LEU A C 18 ATOM 40782 O O . LEU A 1 114 ? 6.593 -13.574 11.594 1.00 0.00 ? ? ? ? ? 114 LEU A O 18 ATOM 40783 C CB . LEU A 1 114 ? 3.371 -12.240 11.010 1.00 0.00 ? ? ? ? ? 114 LEU A CB 18 ATOM 40784 C CG . LEU A 1 114 ? 2.336 -12.401 9.895 1.00 0.00 ? ? ? ? ? 114 LEU A CG 18 ATOM 40785 C CD1 . LEU A 1 114 ? 3.017 -12.590 8.538 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 18 ATOM 40786 C CD2 . LEU A 1 114 ? 1.361 -13.537 10.211 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 18 ATOM 40787 H H . LEU A 1 114 ? 2.622 -14.037 12.563 1.00 0.00 ? ? ? ? ? 114 LEU A H 18 ATOM 40788 H HA . LEU A 1 114 ? 4.437 -13.969 10.385 1.00 0.00 ? ? ? ? ? 114 LEU A HA 18 ATOM 40789 H HB2 . LEU A 1 114 ? 2.854 -11.930 11.918 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 18 ATOM 40790 H HB3 . LEU A 1 114 ? 4.048 -11.431 10.737 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 18 ATOM 40791 H HG . LEU A 1 114 ? 1.752 -11.482 9.837 1.00 0.00 ? ? ? ? ? 114 LEU A HG 18 ATOM 40792 H HD11 . LEU A 1 114 ? 3.101 -11.626 8.036 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 18 ATOM 40793 H HD12 . LEU A 1 114 ? 4.011 -13.011 8.686 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 18 ATOM 40794 H HD13 . LEU A 1 114 ? 2.423 -13.268 7.925 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 18 ATOM 40795 H HD21 . LEU A 1 114 ? 0.345 -13.221 9.975 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 18 ATOM 40796 H HD22 . LEU A 1 114 ? 1.618 -14.412 9.614 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 18 ATOM 40797 H HD23 . LEU A 1 114 ? 1.427 -13.788 11.270 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 18 ATOM 40798 N N . SER A 1 115 ? 5.403 -12.442 13.150 1.00 0.00 ? ? ? ? ? 115 SER A N 18 ATOM 40799 C CA . SER A 1 115 ? 6.570 -12.068 13.931 1.00 0.00 ? ? ? ? ? 115 SER A CA 18 ATOM 40800 C C . SER A 1 115 ? 7.611 -13.189 13.887 1.00 0.00 ? ? ? ? ? 115 SER A C 18 ATOM 40801 O O . SER A 1 115 ? 8.811 -12.925 13.831 1.00 0.00 ? ? ? ? ? 115 SER A O 18 ATOM 40802 C CB . SER A 1 115 ? 6.187 -11.756 15.378 1.00 0.00 ? ? ? ? ? 115 SER A CB 18 ATOM 40803 O OG . SER A 1 115 ? 7.103 -10.852 15.990 1.00 0.00 ? ? ? ? ? 115 SER A OG 18 ATOM 40804 H H . SER A 1 115 ? 4.531 -12.114 13.510 1.00 0.00 ? ? ? ? ? 115 SER A H 18 ATOM 40805 H HA . SER A 1 115 ? 6.959 -11.167 13.456 1.00 0.00 ? ? ? ? ? 115 SER A HA 18 ATOM 40806 H HB2 . SER A 1 115 ? 5.185 -11.328 15.404 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 18 ATOM 40807 H HB3 . SER A 1 115 ? 6.153 -12.682 15.952 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 18 ATOM 40808 H HG . SER A 1 115 ? 6.708 -9.934 16.023 1.00 0.00 ? ? ? ? ? 115 SER A HG 18 ATOM 40809 N N . GLN A 1 116 ? 7.113 -14.417 13.914 1.00 0.00 ? ? ? ? ? 116 GLN A N 18 ATOM 40810 C CA . GLN A 1 116 ? 7.984 -15.579 13.879 1.00 0.00 ? ? ? ? ? 116 GLN A CA 18 ATOM 40811 C C . GLN A 1 116 ? 8.614 -15.727 12.492 1.00 0.00 ? ? ? ? ? 116 GLN A C 18 ATOM 40812 O O . GLN A 1 116 ? 9.837 -15.755 12.362 1.00 0.00 ? ? ? ? ? 116 GLN A O 18 ATOM 40813 C CB . GLN A 1 116 ? 7.224 -16.846 14.274 1.00 0.00 ? ? ? ? ? 116 GLN A CB 18 ATOM 40814 C CG . GLN A 1 116 ? 6.766 -16.779 15.732 1.00 0.00 ? ? ? ? ? 116 GLN A CG 18 ATOM 40815 C CD . GLN A 1 116 ? 7.645 -17.658 16.624 1.00 0.00 ? ? ? ? ? 116 GLN A CD 18 ATOM 40816 O OE1 . GLN A 1 116 ? 8.412 -17.184 17.446 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 18 ATOM 40817 N NE2 . GLN A 1 116 ? 7.492 -18.963 16.416 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 18 ATOM 40818 H H . GLN A 1 116 ? 6.135 -14.622 13.960 1.00 0.00 ? ? ? ? ? 116 GLN A H 18 ATOM 40819 H HA . GLN A 1 116 ? 8.760 -15.382 14.618 1.00 0.00 ? ? ? ? ? 116 GLN A HA 18 ATOM 40820 H HB2 . GLN A 1 116 ? 6.359 -16.974 13.623 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 18 ATOM 40821 H HB3 . GLN A 1 116 ? 7.863 -17.718 14.129 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 18 ATOM 40822 H HG2 . GLN A 1 116 ? 6.805 -15.747 16.082 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 18 ATOM 40823 H HG3 . GLN A 1 116 ? 5.728 -17.102 15.807 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 18 ATOM 40824 H HE21 . GLN A 1 116 ? 6.845 -19.287 15.725 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 18 ATOM 40825 H HE22 . GLN A 1 116 ? 8.023 -19.620 16.951 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 18 ATOM 40826 N N . PHE A 1 117 ? 7.750 -15.819 11.492 1.00 0.00 ? ? ? ? ? 117 PHE A N 18 ATOM 40827 C CA . PHE A 1 117 ? 8.207 -15.964 10.120 1.00 0.00 ? ? ? ? ? 117 PHE A CA 18 ATOM 40828 C C . PHE A 1 117 ? 9.114 -14.799 9.718 1.00 0.00 ? ? ? ? ? 117 PHE A C 18 ATOM 40829 O O . PHE A 1 117 ? 9.963 -14.943 8.840 1.00 0.00 ? ? ? ? ? 117 PHE A O 18 ATOM 40830 C CB . PHE A 1 117 ? 6.962 -15.956 9.231 1.00 0.00 ? ? ? ? ? 117 PHE A CB 18 ATOM 40831 C CG . PHE A 1 117 ? 7.268 -15.996 7.732 1.00 0.00 ? ? ? ? ? 117 PHE A CG 18 ATOM 40832 C CD1 . PHE A 1 117 ? 7.801 -17.117 7.176 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 18 ATOM 40833 C CD2 . PHE A 1 117 ? 7.007 -14.910 6.955 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 18 ATOM 40834 C CE1 . PHE A 1 117 ? 8.084 -17.154 5.785 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 18 ATOM 40835 C CE2 . PHE A 1 117 ? 7.290 -14.948 5.565 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 18 ATOM 40836 C CZ . PHE A 1 117 ? 7.823 -16.069 5.009 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 18 ATOM 40837 H H . PHE A 1 117 ? 6.757 -15.796 11.606 1.00 0.00 ? ? ? ? ? 117 PHE A H 18 ATOM 40838 H HA . PHE A 1 117 ? 8.769 -16.896 10.063 1.00 0.00 ? ? ? ? ? 117 PHE A HA 18 ATOM 40839 H HB2 . PHE A 1 117 ? 6.340 -16.813 9.487 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 18 ATOM 40840 H HB3 . PHE A 1 117 ? 6.379 -15.062 9.448 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 18 ATOM 40841 H HD1 . PHE A 1 117 ? 8.010 -17.987 7.798 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 18 ATOM 40842 H HD2 . PHE A 1 117 ? 6.580 -14.012 7.401 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 18 ATOM 40843 H HE1 . PHE A 1 117 ? 8.511 -18.053 5.340 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 18 ATOM 40844 H HE2 . PHE A 1 117 ? 7.081 -14.077 4.942 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 18 ATOM 40845 H HZ . PHE A 1 117 ? 8.041 -16.097 3.941 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 18 ATOM 40846 N N . TRP A 1 118 ? 8.903 -13.671 10.380 1.00 0.00 ? ? ? ? ? 118 TRP A N 18 ATOM 40847 C CA . TRP A 1 118 ? 9.691 -12.482 10.103 1.00 0.00 ? ? ? ? ? 118 TRP A CA 18 ATOM 40848 C C . TRP A 1 118 ? 11.014 -12.604 10.863 1.00 0.00 ? ? ? ? ? 118 TRP A C 18 ATOM 40849 O O . TRP A 1 118 ? 11.969 -11.885 10.573 1.00 0.00 ? ? ? ? ? 118 TRP A O 18 ATOM 40850 C CB . TRP A 1 118 ? 8.913 -11.214 10.457 1.00 0.00 ? ? ? ? ? 118 TRP A CB 18 ATOM 40851 C CG . TRP A 1 118 ? 7.763 -10.901 9.497 1.00 0.00 ? ? ? ? ? 118 TRP A CG 18 ATOM 40852 C CD1 . TRP A 1 118 ? 6.446 -10.962 9.740 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 18 ATOM 40853 C CD2 . TRP A 1 118 ? 7.881 -10.473 8.124 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 18 ATOM 40854 N NE1 . TRP A 1 118 ? 5.710 -10.606 8.628 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 18 ATOM 40855 C CE2 . TRP A 1 118 ? 6.610 -10.300 7.614 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 18 ATOM 40856 C CE3 . TRP A 1 118 ? 9.024 -10.241 7.339 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 18 ATOM 40857 C CZ2 . TRP A 1 118 ? 6.362 -9.886 6.300 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 18 ATOM 40858 C CZ3 . TRP A 1 118 ? 8.758 -9.829 6.027 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 18 ATOM 40859 C CH2 . TRP A 1 118 ? 7.485 -9.649 5.499 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 18 ATOM 40860 H H . TRP A 1 118 ? 8.211 -13.562 11.093 1.00 0.00 ? ? ? ? ? 118 TRP A H 18 ATOM 40861 H HA . TRP A 1 118 ? 9.879 -12.450 9.030 1.00 0.00 ? ? ? ? ? 118 TRP A HA 18 ATOM 40862 H HB2 . TRP A 1 118 ? 8.513 -11.315 11.466 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 18 ATOM 40863 H HB3 . TRP A 1 118 ? 9.601 -10.369 10.470 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 18 ATOM 40864 H HD1 . TRP A 1 118 ? 6.011 -11.255 10.695 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 18 ATOM 40865 H HE1 . TRP A 1 118 ? 4.623 -10.572 8.558 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 18 ATOM 40866 H HE3 . TRP A 1 118 ? 10.037 -10.371 7.718 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 18 ATOM 40867 H HZ2 . TRP A 1 118 ? 5.348 -9.757 5.921 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 18 ATOM 40868 H HZ3 . TRP A 1 118 ? 9.610 -9.634 5.375 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 18 ATOM 40869 H HH2 . TRP A 1 118 ? 7.362 -9.325 4.466 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 18 ATOM 40870 N N . LYS A 1 119 ? 11.027 -13.519 11.820 1.00 0.00 ? ? ? ? ? 119 LYS A N 18 ATOM 40871 C CA . LYS A 1 119 ? 12.217 -13.744 12.624 1.00 0.00 ? ? ? ? ? 119 LYS A CA 18 ATOM 40872 C C . LYS A 1 119 ? 13.099 -14.789 11.939 1.00 0.00 ? ? ? ? ? 119 LYS A C 18 ATOM 40873 O O . LYS A 1 119 ? 14.297 -14.870 12.210 1.00 0.00 ? ? ? ? ? 119 LYS A O 18 ATOM 40874 C CB . LYS A 1 119 ? 11.833 -14.108 14.059 1.00 0.00 ? ? ? ? ? 119 LYS A CB 18 ATOM 40875 C CG . LYS A 1 119 ? 12.704 -15.250 14.587 1.00 0.00 ? ? ? ? ? 119 LYS A CG 18 ATOM 40876 C CD . LYS A 1 119 ? 12.216 -16.601 14.061 1.00 0.00 ? ? ? ? ? 119 LYS A CD 18 ATOM 40877 C CE . LYS A 1 119 ? 12.548 -17.725 15.044 1.00 0.00 ? ? ? ? ? 119 LYS A CE 18 ATOM 40878 N NZ . LYS A 1 119 ? 14.014 -17.892 15.164 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 18 ATOM 40879 H H . LYS A 1 119 ? 10.246 -14.100 12.050 1.00 0.00 ? ? ? ? ? 119 LYS A H 18 ATOM 40880 H HA . LYS A 1 119 ? 12.765 -12.803 12.666 1.00 0.00 ? ? ? ? ? 119 LYS A HA 18 ATOM 40881 H HB2 . LYS A 1 119 ? 11.943 -13.235 14.702 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 18 ATOM 40882 H HB3 . LYS A 1 119 ? 10.784 -14.400 14.096 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 18 ATOM 40883 H HG2 . LYS A 1 119 ? 13.740 -15.090 14.286 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 18 ATOM 40884 H HG3 . LYS A 1 119 ? 12.686 -15.252 15.677 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 18 ATOM 40885 H HD2 . LYS A 1 119 ? 11.139 -16.563 13.896 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 18 ATOM 40886 H HD3 . LYS A 1 119 ? 12.679 -16.808 13.096 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 18 ATOM 40887 H HE2 . LYS A 1 119 ? 12.121 -17.499 16.021 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 18 ATOM 40888 H HE3 . LYS A 1 119 ? 12.096 -18.657 14.706 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 18 ATOM 40889 H HZ1 . LYS A 1 119 ? 14.413 -17.064 15.557 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 18 ATOM 40890 H HZ2 . LYS A 1 119 ? 14.213 -18.672 15.757 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 18 ATOM 40891 H HZ3 . LYS A 1 119 ? 14.406 -18.054 14.258 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 18 ATOM 40892 N N . GLU A 1 120 ? 12.474 -15.564 11.065 1.00 0.00 ? ? ? ? ? 120 GLU A N 18 ATOM 40893 C CA . GLU A 1 120 ? 13.188 -16.601 10.339 1.00 0.00 ? ? ? ? ? 120 GLU A CA 18 ATOM 40894 C C . GLU A 1 120 ? 13.535 -16.119 8.929 1.00 0.00 ? ? ? ? ? 120 GLU A C 18 ATOM 40895 O O . GLU A 1 120 ? 14.669 -16.273 8.479 1.00 0.00 ? ? ? ? ? 120 GLU A O 18 ATOM 40896 C CB . GLU A 1 120 ? 12.374 -17.896 10.292 1.00 0.00 ? ? ? ? ? 120 GLU A CB 18 ATOM 40897 C CG . GLU A 1 120 ? 12.542 -18.696 11.585 1.00 0.00 ? ? ? ? ? 120 GLU A CG 18 ATOM 40898 C CD . GLU A 1 120 ? 12.627 -20.196 11.294 1.00 0.00 ? ? ? ? ? 120 GLU A CD 18 ATOM 40899 O OE1 . GLU A 1 120 ? 11.618 -20.734 10.788 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 18 ATOM 40900 O OE2 . GLU A 1 120 ? 13.698 -20.771 11.585 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 18 ATOM 40901 H H . GLU A 1 120 ? 11.500 -15.492 10.850 1.00 0.00 ? ? ? ? ? 120 GLU A H 18 ATOM 40902 H HA . GLU A 1 120 ? 14.102 -16.774 10.907 1.00 0.00 ? ? ? ? ? 120 GLU A HA 18 ATOM 40903 H HB2 . GLU A 1 120 ? 11.321 -17.662 10.138 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 18 ATOM 40904 H HB3 . GLU A 1 120 ? 12.694 -18.500 9.442 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 18 ATOM 40905 H HG2 . GLU A 1 120 ? 13.443 -18.371 12.104 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 18 ATOM 40906 H HG3 . GLU A 1 120 ? 11.701 -18.498 12.251 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 18 ATOM 40907 N N . VAL A 1 121 ? 12.537 -15.547 8.272 1.00 0.00 ? ? ? ? ? 121 VAL A N 18 ATOM 40908 C CA . VAL A 1 121 ? 12.722 -15.042 6.922 1.00 0.00 ? ? ? ? ? 121 VAL A CA 18 ATOM 40909 C C . VAL A 1 121 ? 13.628 -13.809 6.963 1.00 0.00 ? ? ? ? ? 121 VAL A C 18 ATOM 40910 O O . VAL A 1 121 ? 13.347 -12.853 7.684 1.00 0.00 ? ? ? ? ? 121 VAL A O 18 ATOM 40911 C CB . VAL A 1 121 ? 11.364 -14.765 6.276 1.00 0.00 ? ? ? ? ? 121 VAL A CB 18 ATOM 40912 C CG1 . VAL A 1 121 ? 10.728 -13.500 6.857 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 18 ATOM 40913 C CG2 . VAL A 1 121 ? 11.490 -14.666 4.754 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 18 ATOM 40914 H H . VAL A 1 121 ? 11.617 -15.426 8.645 1.00 0.00 ? ? ? ? ? 121 VAL A H 18 ATOM 40915 H HA . VAL A 1 121 ? 13.218 -15.822 6.344 1.00 0.00 ? ? ? ? ? 121 VAL A HA 18 ATOM 40916 H HB . VAL A 1 121 ? 10.707 -15.605 6.503 1.00 0.00 ? ? ? ? ? 121 VAL A HB 18 ATOM 40917 H HG11 . VAL A 1 121 ? 10.873 -12.670 6.165 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 18 ATOM 40918 H HG12 . VAL A 1 121 ? 9.661 -13.666 7.007 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 18 ATOM 40919 H HG13 . VAL A 1 121 ? 11.197 -13.264 7.812 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 18 ATOM 40920 H HG21 . VAL A 1 121 ? 10.575 -15.031 4.289 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 18 ATOM 40921 H HG22 . VAL A 1 121 ? 11.652 -13.626 4.470 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 18 ATOM 40922 H HG23 . VAL A 1 121 ? 12.334 -15.269 4.420 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 18 ATOM 40923 N N . PRO A 1 122 ? 14.723 -13.873 6.160 1.00 0.00 ? ? ? ? ? 122 PRO A N 18 ATOM 40924 C CA . PRO A 1 122 ? 15.671 -12.774 6.098 1.00 0.00 ? ? ? ? ? 122 PRO A CA 18 ATOM 40925 C C . PRO A 1 122 ? 15.103 -11.606 5.289 1.00 0.00 ? ? ? ? ? 122 PRO A C 18 ATOM 40926 O O . PRO A 1 122 ? 14.002 -11.697 4.748 1.00 0.00 ? ? ? ? ? 122 PRO A O 18 ATOM 40927 C CB . PRO A 1 122 ? 16.925 -13.370 5.480 1.00 0.00 ? ? ? ? ? 122 PRO A CB 18 ATOM 40928 C CG . PRO A 1 122 ? 16.483 -14.653 4.794 1.00 0.00 ? ? ? ? ? 122 PRO A CG 18 ATOM 40929 C CD . PRO A 1 122 ? 15.087 -14.990 5.292 1.00 0.00 ? ? ? ? ? 122 PRO A CD 18 ATOM 40930 H HA . PRO A 1 122 ? 15.845 -12.413 7.014 1.00 0.00 ? ? ? ? ? 122 PRO A HA 18 ATOM 40931 H HB2 . PRO A 1 122 ? 17.375 -12.681 4.765 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 18 ATOM 40932 H HB3 . PRO A 1 122 ? 17.677 -13.574 6.242 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 18 ATOM 40933 H HG2 . PRO A 1 122 ? 16.482 -14.526 3.712 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 18 ATOM 40934 H HG3 . PRO A 1 122 ? 17.175 -15.464 5.020 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 18 ATOM 40935 H HD2 . PRO A 1 122 ? 14.385 -15.093 4.465 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 18 ATOM 40936 H HD3 . PRO A 1 122 ? 15.078 -15.934 5.837 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 18 ATOM 40937 N N . ARG A 1 123 ? 15.881 -10.534 5.232 1.00 0.00 ? ? ? ? ? 123 ARG A N 18 ATOM 40938 C CA . ARG A 1 123 ? 15.470 -9.350 4.498 1.00 0.00 ? ? ? ? ? 123 ARG A CA 18 ATOM 40939 C C . ARG A 1 123 ? 15.912 -9.450 3.037 1.00 0.00 ? ? ? ? ? 123 ARG A C 18 ATOM 40940 O O . ARG A 1 123 ? 15.662 -8.542 2.245 1.00 0.00 ? ? ? ? ? 123 ARG A O 18 ATOM 40941 C CB . ARG A 1 123 ? 16.065 -8.084 5.118 1.00 0.00 ? ? ? ? ? 123 ARG A CB 18 ATOM 40942 C CG . ARG A 1 123 ? 17.535 -8.293 5.487 1.00 0.00 ? ? ? ? ? 123 ARG A CG 18 ATOM 40943 C CD . ARG A 1 123 ? 18.361 -8.674 4.256 1.00 0.00 ? ? ? ? ? 123 ARG A CD 18 ATOM 40944 N NE . ARG A 1 123 ? 19.732 -8.132 4.379 1.00 0.00 ? ? ? ? ? 123 ARG A NE 18 ATOM 40945 C CZ . ARG A 1 123 ? 20.826 -8.740 3.900 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 18 ATOM 40946 N NH1 . ARG A 1 123 ? 20.715 -9.914 3.263 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 18 ATOM 40947 N NH2 . ARG A 1 123 ? 22.031 -8.175 4.059 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 18 ATOM 40948 H H . ARG A 1 123 ? 16.775 -10.468 5.674 1.00 0.00 ? ? ? ? ? 123 ARG A H 18 ATOM 40949 H HA . ARG A 1 123 ? 14.383 -9.335 4.579 1.00 0.00 ? ? ? ? ? 123 ARG A HA 18 ATOM 40950 H HB2 . ARG A 1 123 ? 15.978 -7.255 4.415 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 18 ATOM 40951 H HB3 . ARG A 1 123 ? 15.499 -7.809 6.008 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 18 ATOM 40952 H HG2 . ARG A 1 123 ? 17.936 -7.382 5.930 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 18 ATOM 40953 H HG3 . ARG A 1 123 ? 17.617 -9.077 6.240 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 18 ATOM 40954 H HD2 . ARG A 1 123 ? 18.397 -9.758 4.153 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 18 ATOM 40955 H HD3 . ARG A 1 123 ? 17.887 -8.284 3.355 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 18 ATOM 40956 H HE . ARG A 1 123 ? 19.851 -7.257 4.850 1.00 0.00 ? ? ? ? ? 123 ARG A HE 18 ATOM 40957 H HH11 . ARG A 1 123 ? 19.816 -10.336 3.145 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 18 ATOM 40958 H HH12 . ARG A 1 123 ? 21.532 -10.368 2.906 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 18 ATOM 40959 H HH21 . ARG A 1 123 ? 22.114 -7.299 4.534 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 18 ATOM 40960 H HH22 . ARG A 1 123 ? 22.847 -8.629 3.701 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 18 ATOM 40961 N N . ASN A 1 124 ? 16.560 -10.562 2.723 1.00 0.00 ? ? ? ? ? 124 ASN A N 18 ATOM 40962 C CA . ASN A 1 124 ? 17.039 -10.793 1.371 1.00 0.00 ? ? ? ? ? 124 ASN A CA 18 ATOM 40963 C C . ASN A 1 124 ? 16.113 -11.788 0.669 1.00 0.00 ? ? ? ? ? 124 ASN A C 18 ATOM 40964 O O . ASN A 1 124 ? 16.273 -12.059 -0.520 1.00 0.00 ? ? ? ? ? 124 ASN A O 18 ATOM 40965 C CB . ASN A 1 124 ? 18.450 -11.385 1.380 1.00 0.00 ? ? ? ? ? 124 ASN A CB 18 ATOM 40966 C CG . ASN A 1 124 ? 18.668 -12.263 2.614 1.00 0.00 ? ? ? ? ? 124 ASN A CG 18 ATOM 40967 O OD1 . ASN A 1 124 ? 19.022 -11.797 3.684 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 18 ATOM 40968 N ND2 . ASN A 1 124 ? 18.438 -13.556 2.405 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 18 ATOM 40969 H H . ASN A 1 124 ? 16.760 -11.295 3.373 1.00 0.00 ? ? ? ? ? 124 ASN A H 18 ATOM 40970 H HA . ASN A 1 124 ? 17.036 -9.813 0.894 1.00 0.00 ? ? ? ? ? 124 ASN A HA 18 ATOM 40971 H HB2 . ASN A 1 124 ? 18.606 -11.976 0.477 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 18 ATOM 40972 H HB3 . ASN A 1 124 ? 19.186 -10.581 1.366 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 18 ATOM 40973 H HD21 . ASN A 1 124 ? 18.150 -13.873 1.502 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 18 ATOM 40974 H HD22 . ASN A 1 124 ? 18.554 -14.211 3.152 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 18 ATOM 40975 N N . LYS A 1 125 ? 15.164 -12.306 1.436 1.00 0.00 ? ? ? ? ? 125 LYS A N 18 ATOM 40976 C CA . LYS A 1 125 ? 14.212 -13.266 0.903 1.00 0.00 ? ? ? ? ? 125 LYS A CA 18 ATOM 40977 C C . LYS A 1 125 ? 12.845 -12.594 0.757 1.00 0.00 ? ? ? ? ? 125 LYS A C 18 ATOM 40978 O O . LYS A 1 125 ? 12.061 -12.959 -0.117 1.00 0.00 ? ? ? ? ? 125 LYS A O 18 ATOM 40979 C CB . LYS A 1 125 ? 14.187 -14.530 1.764 1.00 0.00 ? ? ? ? ? 125 LYS A CB 18 ATOM 40980 C CG . LYS A 1 125 ? 15.540 -15.244 1.729 1.00 0.00 ? ? ? ? ? 125 LYS A CG 18 ATOM 40981 C CD . LYS A 1 125 ? 15.663 -16.126 0.485 1.00 0.00 ? ? ? ? ? 125 LYS A CD 18 ATOM 40982 C CE . LYS A 1 125 ? 16.605 -17.304 0.738 1.00 0.00 ? ? ? ? ? 125 LYS A CE 18 ATOM 40983 N NZ . LYS A 1 125 ? 16.960 -17.968 -0.536 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 18 ATOM 40984 H H . LYS A 1 125 ? 15.041 -12.081 2.402 1.00 0.00 ? ? ? ? ? 125 LYS A H 18 ATOM 40985 H HA . LYS A 1 125 ? 14.562 -13.557 -0.088 1.00 0.00 ? ? ? ? ? 125 LYS A HA 18 ATOM 40986 H HB2 . LYS A 1 125 ? 13.935 -14.270 2.792 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 18 ATOM 40987 H HB3 . LYS A 1 125 ? 13.408 -15.203 1.406 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 18 ATOM 40988 H HG2 . LYS A 1 125 ? 16.344 -14.508 1.739 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 18 ATOM 40989 H HG3 . LYS A 1 125 ? 15.656 -15.855 2.624 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 18 ATOM 40990 H HD2 . LYS A 1 125 ? 14.679 -16.497 0.199 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 18 ATOM 40991 H HD3 . LYS A 1 125 ? 16.034 -15.532 -0.351 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 18 ATOM 40992 H HE2 . LYS A 1 125 ? 17.508 -16.954 1.238 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 18 ATOM 40993 H HE3 . LYS A 1 125 ? 16.128 -18.021 1.407 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 18 ATOM 40994 H HZ1 . LYS A 1 125 ? 17.776 -18.530 -0.403 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 18 ATOM 40995 H HZ2 . LYS A 1 125 ? 16.201 -18.547 -0.833 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 18 ATOM 40996 H HZ3 . LYS A 1 125 ? 17.143 -17.274 -1.233 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 18 ATOM 40997 N N . VAL A 1 126 ? 12.602 -11.624 1.626 1.00 0.00 ? ? ? ? ? 126 VAL A N 18 ATOM 40998 C CA . VAL A 1 126 ? 11.344 -10.898 1.604 1.00 0.00 ? ? ? ? ? 126 VAL A CA 18 ATOM 40999 C C . VAL A 1 126 ? 11.470 -9.695 0.667 1.00 0.00 ? ? ? ? ? 126 VAL A C 18 ATOM 41000 O O . VAL A 1 126 ? 12.529 -9.074 0.588 1.00 0.00 ? ? ? ? ? 126 VAL A O 18 ATOM 41001 C CB . VAL A 1 126 ? 10.941 -10.508 3.028 1.00 0.00 ? ? ? ? ? 126 VAL A CB 18 ATOM 41002 C CG1 . VAL A 1 126 ? 12.057 -9.721 3.717 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 18 ATOM 41003 C CG2 . VAL A 1 126 ? 9.631 -9.717 3.029 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 18 ATOM 41004 H H . VAL A 1 126 ? 13.246 -11.333 2.333 1.00 0.00 ? ? ? ? ? 126 VAL A H 18 ATOM 41005 H HA . VAL A 1 126 ? 10.583 -11.571 1.210 1.00 0.00 ? ? ? ? ? 126 VAL A HA 18 ATOM 41006 H HB . VAL A 1 126 ? 10.779 -11.425 3.593 1.00 0.00 ? ? ? ? ? 126 VAL A HB 18 ATOM 41007 H HG11 . VAL A 1 126 ? 11.676 -8.748 4.029 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 18 ATOM 41008 H HG12 . VAL A 1 126 ? 12.404 -10.272 4.591 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 18 ATOM 41009 H HG13 . VAL A 1 126 ? 12.885 -9.581 3.023 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 18 ATOM 41010 H HG21 . VAL A 1 126 ? 8.898 -10.229 3.653 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 18 ATOM 41011 H HG22 . VAL A 1 126 ? 9.810 -8.718 3.426 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 18 ATOM 41012 H HG23 . VAL A 1 126 ? 9.251 -9.641 2.010 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 18 ATOM 41013 N N . MET A 1 127 ? 10.375 -9.402 -0.018 1.00 0.00 ? ? ? ? ? 127 MET A N 18 ATOM 41014 C CA . MET A 1 127 ? 10.350 -8.284 -0.946 1.00 0.00 ? ? ? ? ? 127 MET A CA 18 ATOM 41015 C C . MET A 1 127 ? 10.018 -6.978 -0.223 1.00 0.00 ? ? ? ? ? 127 MET A C 18 ATOM 41016 O O . MET A 1 127 ? 9.163 -6.953 0.661 1.00 0.00 ? ? ? ? ? 127 MET A O 18 ATOM 41017 C CB . MET A 1 127 ? 9.304 -8.546 -2.033 1.00 0.00 ? ? ? ? ? 127 MET A CB 18 ATOM 41018 C CG . MET A 1 127 ? 9.191 -7.352 -2.983 1.00 0.00 ? ? ? ? ? 127 MET A CG 18 ATOM 41019 S SD . MET A 1 127 ? 7.719 -7.505 -3.982 1.00 0.00 ? ? ? ? ? 127 MET A SD 18 ATOM 41020 C CE . MET A 1 127 ? 6.469 -7.372 -2.715 1.00 0.00 ? ? ? ? ? 127 MET A CE 18 ATOM 41021 H H . MET A 1 127 ? 9.518 -9.912 0.052 1.00 0.00 ? ? ? ? ? 127 MET A H 18 ATOM 41022 H HA . MET A 1 127 ? 11.354 -8.230 -1.367 1.00 0.00 ? ? ? ? ? 127 MET A HA 18 ATOM 41023 H HB2 . MET A 1 127 ? 9.576 -9.439 -2.596 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 18 ATOM 41024 H HB3 . MET A 1 127 ? 8.336 -8.741 -1.571 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 18 ATOM 41025 H HG2 . MET A 1 127 ? 9.157 -6.424 -2.412 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 18 ATOM 41026 H HG3 . MET A 1 127 ? 10.071 -7.301 -3.623 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 18 ATOM 41027 H HE1 . MET A 1 127 ? 6.874 -6.830 -1.860 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 18 ATOM 41028 H HE2 . MET A 1 127 ? 5.607 -6.835 -3.110 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 18 ATOM 41029 H HE3 . MET A 1 127 ? 6.163 -8.370 -2.401 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 18 ATOM 41030 N N . GLU A 1 128 ? 10.713 -5.923 -0.624 1.00 0.00 ? ? ? ? ? 128 GLU A N 18 ATOM 41031 C CA . GLU A 1 128 ? 10.503 -4.616 -0.025 1.00 0.00 ? ? ? ? ? 128 GLU A CA 18 ATOM 41032 C C . GLU A 1 128 ? 10.010 -3.622 -1.078 1.00 0.00 ? ? ? ? ? 128 GLU A C 18 ATOM 41033 O O . GLU A 1 128 ? 10.638 -3.457 -2.123 1.00 0.00 ? ? ? ? ? 128 GLU A O 18 ATOM 41034 C CB . GLU A 1 128 ? 11.779 -4.112 0.651 1.00 0.00 ? ? ? ? ? 128 GLU A CB 18 ATOM 41035 C CG . GLU A 1 128 ? 12.169 -5.009 1.828 1.00 0.00 ? ? ? ? ? 128 GLU A CG 18 ATOM 41036 C CD . GLU A 1 128 ? 13.493 -4.558 2.446 1.00 0.00 ? ? ? ? ? 128 GLU A CD 18 ATOM 41037 O OE1 . GLU A 1 128 ? 13.436 -3.989 3.558 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 18 ATOM 41038 O OE2 . GLU A 1 128 ? 14.533 -4.793 1.794 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 18 ATOM 41039 H H . GLU A 1 128 ? 11.407 -5.952 -1.343 1.00 0.00 ? ? ? ? ? 128 GLU A H 18 ATOM 41040 H HA . GLU A 1 128 ? 9.733 -4.765 0.733 1.00 0.00 ? ? ? ? ? 128 GLU A HA 18 ATOM 41041 H HB2 . GLU A 1 128 ? 12.592 -4.083 -0.074 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 18 ATOM 41042 H HB3 . GLU A 1 128 ? 11.630 -3.090 1.002 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 18 ATOM 41043 H HG2 . GLU A 1 128 ? 11.383 -4.985 2.583 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 18 ATOM 41044 H HG3 . GLU A 1 128 ? 12.254 -6.042 1.489 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 18 ATOM 41045 N N . HIS A 1 129 ? 8.890 -2.986 -0.767 1.00 0.00 ? ? ? ? ? 129 HIS A N 18 ATOM 41046 C CA . HIS A 1 129 ? 8.306 -2.012 -1.674 1.00 0.00 ? ? ? ? ? 129 HIS A CA 18 ATOM 41047 C C . HIS A 1 129 ? 7.878 -0.771 -0.888 1.00 0.00 ? ? ? ? ? 129 HIS A C 18 ATOM 41048 O O . HIS A 1 129 ? 7.027 -0.854 -0.004 1.00 0.00 ? ? ? ? ? 129 HIS A O 18 ATOM 41049 C CB . HIS A 1 129 ? 7.159 -2.634 -2.472 1.00 0.00 ? ? ? ? ? 129 HIS A CB 18 ATOM 41050 C CG . HIS A 1 129 ? 6.698 -1.794 -3.640 1.00 0.00 ? ? ? ? ? 129 HIS A CG 18 ATOM 41051 N ND1 . HIS A 1 129 ? 7.431 -1.668 -4.807 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 18 ATOM 41052 C CD2 . HIS A 1 129 ? 5.572 -1.043 -3.808 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 18 ATOM 41053 C CE1 . HIS A 1 129 ? 6.767 -0.873 -5.634 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 18 ATOM 41054 N NE2 . HIS A 1 129 ? 5.616 -0.486 -5.012 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 18 ATOM 41055 H H . HIS A 1 129 ? 8.386 -3.126 0.085 1.00 0.00 ? ? ? ? ? 129 HIS A H 18 ATOM 41056 H HA . HIS A 1 129 ? 9.089 -1.733 -2.379 1.00 0.00 ? ? ? ? ? 129 HIS A HA 18 ATOM 41057 H HB2 . HIS A 1 129 ? 7.473 -3.610 -2.841 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 18 ATOM 41058 H HB3 . HIS A 1 129 ? 6.314 -2.802 -1.804 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 18 ATOM 41059 H HD1 . HIS A 1 129 ? 8.311 -2.103 -4.995 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 18 ATOM 41060 H HD2 . HIS A 1 129 ? 4.773 -0.920 -3.078 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 18 ATOM 41061 H HE1 . HIS A 1 129 ? 7.085 -0.579 -6.634 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 18 ATOM 41062 N N . ARG A 1 130 ? 8.488 0.352 -1.239 1.00 0.00 ? ? ? ? ? 130 ARG A N 18 ATOM 41063 C CA . ARG A 1 130 ? 8.181 1.608 -0.578 1.00 0.00 ? ? ? ? ? 130 ARG A CA 18 ATOM 41064 C C . ARG A 1 130 ? 7.101 2.366 -1.353 1.00 0.00 ? ? ? ? ? 130 ARG A C 18 ATOM 41065 O O . ARG A 1 130 ? 7.194 2.513 -2.571 1.00 0.00 ? ? ? ? ? 130 ARG A O 18 ATOM 41066 C CB . ARG A 1 130 ? 9.427 2.488 -0.461 1.00 0.00 ? ? ? ? ? 130 ARG A CB 18 ATOM 41067 C CG . ARG A 1 130 ? 9.991 2.455 0.961 1.00 0.00 ? ? ? ? ? 130 ARG A CG 18 ATOM 41068 C CD . ARG A 1 130 ? 11.452 1.999 0.961 1.00 0.00 ? ? ? ? ? 130 ARG A CD 18 ATOM 41069 N NE . ARG A 1 130 ? 12.325 3.100 1.425 1.00 0.00 ? ? ? ? ? 130 ARG A NE 18 ATOM 41070 C CZ . ARG A 1 130 ? 12.526 3.407 2.714 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 18 ATOM 41071 N NH1 . ARG A 1 130 ? 11.917 2.698 3.674 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 18 ATOM 41072 N NH2 . ARG A 1 130 ? 13.336 4.423 3.042 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 18 ATOM 41073 H H . ARG A 1 130 ? 9.180 0.411 -1.959 1.00 0.00 ? ? ? ? ? 130 ARG A H 18 ATOM 41074 H HA . ARG A 1 130 ? 7.826 1.323 0.412 1.00 0.00 ? ? ? ? ? 130 ARG A HA 18 ATOM 41075 H HB2 . ARG A 1 130 ? 10.186 2.146 -1.165 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 18 ATOM 41076 H HB3 . ARG A 1 130 ? 9.179 3.514 -0.734 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 18 ATOM 41077 H HG2 . ARG A 1 130 ? 9.915 3.446 1.409 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 18 ATOM 41078 H HG3 . ARG A 1 130 ? 9.396 1.780 1.576 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 18 ATOM 41079 H HD2 . ARG A 1 130 ? 11.570 1.131 1.609 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 18 ATOM 41080 H HD3 . ARG A 1 130 ? 11.745 1.690 -0.043 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 18 ATOM 41081 H HE . ARG A 1 130 ? 12.795 3.649 0.734 1.00 0.00 ? ? ? ? ? 130 ARG A HE 18 ATOM 41082 H HH11 . ARG A 1 130 ? 11.312 1.940 3.429 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 18 ATOM 41083 H HH12 . ARG A 1 130 ? 12.066 2.928 4.636 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 18 ATOM 41084 H HH21 . ARG A 1 130 ? 13.790 4.952 2.326 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 18 ATOM 41085 H HH22 . ARG A 1 130 ? 13.486 4.652 4.004 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 18 ATOM 41086 N N . LEU A 1 131 ? 6.102 2.827 -0.615 1.00 0.00 ? ? ? ? ? 131 LEU A N 18 ATOM 41087 C CA . LEU A 1 131 ? 5.005 3.565 -1.218 1.00 0.00 ? ? ? ? ? 131 LEU A CA 18 ATOM 41088 C C . LEU A 1 131 ? 5.107 5.038 -0.817 1.00 0.00 ? ? ? ? ? 131 LEU A C 18 ATOM 41089 O O . LEU A 1 131 ? 5.504 5.355 0.303 1.00 0.00 ? ? ? ? ? 131 LEU A O 18 ATOM 41090 C CB . LEU A 1 131 ? 3.664 2.922 -0.859 1.00 0.00 ? ? ? ? ? 131 LEU A CB 18 ATOM 41091 C CG . LEU A 1 131 ? 2.950 2.183 -1.993 1.00 0.00 ? ? ? ? ? 131 LEU A CG 18 ATOM 41092 C CD1 . LEU A 1 131 ? 2.039 1.084 -1.443 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 18 ATOM 41093 C CD2 . LEU A 1 131 ? 2.190 3.161 -2.891 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 18 ATOM 41094 H H . LEU A 1 131 ? 6.034 2.703 0.375 1.00 0.00 ? ? ? ? ? 131 LEU A H 18 ATOM 41095 H HA . LEU A 1 131 ? 5.118 3.493 -2.300 1.00 0.00 ? ? ? ? ? 131 LEU A HA 18 ATOM 41096 H HB2 . LEU A 1 131 ? 3.828 2.220 -0.041 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 18 ATOM 41097 H HB3 . LEU A 1 131 ? 3.000 3.699 -0.483 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 18 ATOM 41098 H HG . LEU A 1 131 ? 3.704 1.697 -2.612 1.00 0.00 ? ? ? ? ? 131 LEU A HG 18 ATOM 41099 H HD11 . LEU A 1 131 ? 1.066 1.141 -1.931 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 18 ATOM 41100 H HD12 . LEU A 1 131 ? 2.487 0.109 -1.638 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 18 ATOM 41101 H HD13 . LEU A 1 131 ? 1.916 1.218 -0.368 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 18 ATOM 41102 H HD21 . LEU A 1 131 ? 2.487 4.182 -2.650 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 18 ATOM 41103 H HD22 . LEU A 1 131 ? 2.423 2.952 -3.935 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 18 ATOM 41104 H HD23 . LEU A 1 131 ? 1.119 3.047 -2.728 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 18 ATOM 41105 N N . ARG A 1 132 ? 4.742 5.900 -1.755 1.00 0.00 ? ? ? ? ? 132 ARG A N 18 ATOM 41106 C CA . ARG A 1 132 ? 4.787 7.332 -1.514 1.00 0.00 ? ? ? ? ? 132 ARG A CA 18 ATOM 41107 C C . ARG A 1 132 ? 3.417 7.959 -1.779 1.00 0.00 ? ? ? ? ? 132 ARG A C 18 ATOM 41108 O O . ARG A 1 132 ? 2.670 7.488 -2.636 1.00 0.00 ? ? ? ? ? 132 ARG A O 18 ATOM 41109 C CB . ARG A 1 132 ? 5.831 8.008 -2.405 1.00 0.00 ? ? ? ? ? 132 ARG A CB 18 ATOM 41110 C CG . ARG A 1 132 ? 5.474 7.848 -3.884 1.00 0.00 ? ? ? ? ? 132 ARG A CG 18 ATOM 41111 C CD . ARG A 1 132 ? 6.064 8.989 -4.717 1.00 0.00 ? ? ? ? ? 132 ARG A CD 18 ATOM 41112 N NE . ARG A 1 132 ? 5.258 9.191 -5.942 1.00 0.00 ? ? ? ? ? 132 ARG A NE 18 ATOM 41113 C CZ . ARG A 1 132 ? 5.415 8.484 -7.069 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 18 ATOM 41114 N NH1 . ARG A 1 132 ? 6.348 7.524 -7.134 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 18 ATOM 41115 N NH2 . ARG A 1 132 ? 4.638 8.736 -8.131 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 18 ATOM 41116 H H . ARG A 1 132 ? 4.420 5.635 -2.664 1.00 0.00 ? ? ? ? ? 132 ARG A H 18 ATOM 41117 H HA . ARG A 1 132 ? 5.066 7.429 -0.464 1.00 0.00 ? ? ? ? ? 132 ARG A HA 18 ATOM 41118 H HB2 . ARG A 1 132 ? 5.896 9.067 -2.156 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 18 ATOM 41119 H HB3 . ARG A 1 132 ? 6.812 7.575 -2.215 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 18 ATOM 41120 H HG2 . ARG A 1 132 ? 5.850 6.893 -4.251 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 18 ATOM 41121 H HG3 . ARG A 1 132 ? 4.391 7.831 -4.001 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 18 ATOM 41122 H HD2 . ARG A 1 132 ? 6.084 9.906 -4.129 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 18 ATOM 41123 H HD3 . ARG A 1 132 ? 7.096 8.759 -4.984 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 18 ATOM 41124 H HE . ARG A 1 132 ? 4.553 9.899 -5.927 1.00 0.00 ? ? ? ? ? 132 ARG A HE 18 ATOM 41125 H HH11 . ARG A 1 132 ? 6.928 7.336 -6.341 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 18 ATOM 41126 H HH12 . ARG A 1 132 ? 6.465 6.997 -7.976 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 18 ATOM 41127 H HH21 . ARG A 1 132 ? 3.941 9.452 -8.083 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 18 ATOM 41128 H HH22 . ARG A 1 132 ? 4.755 8.208 -8.973 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 18 ATOM 41129 N N . CYS A 1 133 ? 3.127 9.011 -1.028 1.00 0.00 ? ? ? ? ? 133 CYS A N 18 ATOM 41130 C CA . CYS A 1 133 ? 1.860 9.707 -1.171 1.00 0.00 ? ? ? ? ? 133 CYS A CA 18 ATOM 41131 C C . CYS A 1 133 ? 2.046 10.842 -2.180 1.00 0.00 ? ? ? ? ? 133 CYS A C 18 ATOM 41132 O O . CYS A 1 133 ? 3.118 11.441 -2.255 1.00 0.00 ? ? ? ? ? 133 CYS A O 18 ATOM 41133 C CB . CYS A 1 133 ? 1.340 10.219 0.174 1.00 0.00 ? ? ? ? ? 133 CYS A CB 18 ATOM 41134 S SG . CYS A 1 133 ? 2.310 11.677 0.705 1.00 0.00 ? ? ? ? ? 133 CYS A SG 18 ATOM 41135 H H . CYS A 1 133 ? 3.740 9.388 -0.333 1.00 0.00 ? ? ? ? ? 133 CYS A H 18 ATOM 41136 H HA . CYS A 1 133 ? 1.141 8.975 -1.540 1.00 0.00 ? ? ? ? ? 133 CYS A HA 18 ATOM 41137 H HB2 . CYS A 1 133 ? 0.286 10.484 0.089 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 18 ATOM 41138 H HB3 . CYS A 1 133 ? 1.411 9.431 0.924 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 18 ATOM 41139 H HG . CYS A 1 133 ? 3.400 11.382 0.004 1.00 0.00 ? ? ? ? ? 133 CYS A HG 18 ATOM 41140 N N . HIS A 1 134 ? 0.987 11.103 -2.932 1.00 0.00 ? ? ? ? ? 134 HIS A N 18 ATOM 41141 C CA . HIS A 1 134 ? 1.020 12.155 -3.933 1.00 0.00 ? ? ? ? ? 134 HIS A CA 18 ATOM 41142 C C . HIS A 1 134 ? 0.141 13.322 -3.481 1.00 0.00 ? ? ? ? ? 134 HIS A C 18 ATOM 41143 O O . HIS A 1 134 ? -0.887 13.605 -4.095 1.00 0.00 ? ? ? ? ? 134 HIS A O 18 ATOM 41144 C CB . HIS A 1 134 ? 0.622 11.611 -5.307 1.00 0.00 ? ? ? ? ? 134 HIS A CB 18 ATOM 41145 C CG . HIS A 1 134 ? 1.602 11.943 -6.407 1.00 0.00 ? ? ? ? ? 134 HIS A CG 18 ATOM 41146 N ND1 . HIS A 1 134 ? 2.387 13.083 -6.392 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 18 ATOM 41147 C CD2 . HIS A 1 134 ? 1.915 11.274 -7.553 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 18 ATOM 41148 C CE1 . HIS A 1 134 ? 3.135 13.089 -7.486 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 18 ATOM 41149 N NE2 . HIS A 1 134 ? 2.841 11.968 -8.204 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 18 ATOM 41150 H H . HIS A 1 134 ? 0.119 10.610 -2.865 1.00 0.00 ? ? ? ? ? 134 HIS A H 18 ATOM 41151 H HA . HIS A 1 134 ? 2.054 12.493 -3.997 1.00 0.00 ? ? ? ? ? 134 HIS A HA 18 ATOM 41152 H HB2 . HIS A 1 134 ? 0.519 10.528 -5.241 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 18 ATOM 41153 H HB3 . HIS A 1 134 ? -0.357 12.009 -5.574 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 18 ATOM 41154 H HD1 . HIS A 1 134 ? 2.389 13.783 -5.678 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 18 ATOM 41155 H HD2 . HIS A 1 134 ? 1.480 10.329 -7.879 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 18 ATOM 41156 H HE1 . HIS A 1 134 ? 3.858 13.856 -7.763 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 18 ATOM 41157 N N . THR A 1 135 ? 0.577 13.969 -2.410 1.00 0.00 ? ? ? ? ? 135 THR A N 18 ATOM 41158 C CA . THR A 1 135 ? -0.157 15.100 -1.868 1.00 0.00 ? ? ? ? ? 135 THR A CA 18 ATOM 41159 C C . THR A 1 135 ? -0.440 16.128 -2.965 1.00 0.00 ? ? ? ? ? 135 THR A C 18 ATOM 41160 O O . THR A 1 135 ? 0.387 16.340 -3.850 1.00 0.00 ? ? ? ? ? 135 THR A O 18 ATOM 41161 C CB . THR A 1 135 ? 0.647 15.668 -0.696 1.00 0.00 ? ? ? ? ? 135 THR A CB 18 ATOM 41162 O OG1 . THR A 1 135 ? 1.829 16.182 -1.303 1.00 0.00 ? ? ? ? ? 135 THR A OG1 18 ATOM 41163 C CG2 . THR A 1 135 ? 1.157 14.577 0.248 1.00 0.00 ? ? ? ? ? 135 THR A CG2 18 ATOM 41164 H H . THR A 1 135 ? 1.414 13.733 -1.916 1.00 0.00 ? ? ? ? ? 135 THR A H 18 ATOM 41165 H HA . THR A 1 135 ? -1.121 14.742 -1.508 1.00 0.00 ? ? ? ? ? 135 THR A HA 18 ATOM 41166 H HB . THR A 1 135 ? 0.068 16.414 -0.152 1.00 0.00 ? ? ? ? ? 135 THR A HB 18 ATOM 41167 H HG1 . THR A 1 135 ? 2.249 15.483 -1.881 1.00 0.00 ? ? ? ? ? 135 THR A HG1 18 ATOM 41168 H HG21 . THR A 1 135 ? 2.237 14.475 0.136 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 18 ATOM 41169 H HG22 . THR A 1 135 ? 0.922 14.847 1.277 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 18 ATOM 41170 H HG23 . THR A 1 135 ? 0.676 13.630 0.002 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 18 ATOM 41171 N N . VAL A 1 136 ? -1.612 16.738 -2.871 1.00 0.00 ? ? ? ? ? 136 VAL A N 18 ATOM 41172 C CA . VAL A 1 136 ? -2.015 17.738 -3.845 1.00 0.00 ? ? ? ? ? 136 VAL A CA 18 ATOM 41173 C C . VAL A 1 136 ? -1.238 19.032 -3.592 1.00 0.00 ? ? ? ? ? 136 VAL A C 18 ATOM 41174 O O . VAL A 1 136 ? -1.063 19.441 -2.446 1.00 0.00 ? ? ? ? ? 136 VAL A O 18 ATOM 41175 C CB . VAL A 1 136 ? -3.532 17.933 -3.798 1.00 0.00 ? ? ? ? ? 136 VAL A CB 18 ATOM 41176 C CG1 . VAL A 1 136 ? -3.956 18.625 -2.501 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 18 ATOM 41177 C CG2 . VAL A 1 136 ? -4.023 18.711 -5.021 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 18 ATOM 41178 H H . VAL A 1 136 ? -2.280 16.559 -2.148 1.00 0.00 ? ? ? ? ? 136 VAL A H 18 ATOM 41179 H HA . VAL A 1 136 ? -1.754 17.359 -4.833 1.00 0.00 ? ? ? ? ? 136 VAL A HA 18 ATOM 41180 H HB . VAL A 1 136 ? -3.997 16.948 -3.819 1.00 0.00 ? ? ? ? ? 136 VAL A HB 18 ATOM 41181 H HG11 . VAL A 1 136 ? -5.043 18.626 -2.429 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 18 ATOM 41182 H HG12 . VAL A 1 136 ? -3.535 18.091 -1.650 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 18 ATOM 41183 H HG13 . VAL A 1 136 ? -3.591 19.653 -2.502 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 18 ATOM 41184 H HG21 . VAL A 1 136 ? -4.987 18.316 -5.340 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 18 ATOM 41185 H HG22 . VAL A 1 136 ? -4.130 19.765 -4.762 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 18 ATOM 41186 H HG23 . VAL A 1 136 ? -3.301 18.608 -5.831 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 18 ATOM 41187 N N . GLU A 1 137 ? -0.793 19.639 -4.682 1.00 0.00 ? ? ? ? ? 137 GLU A N 18 ATOM 41188 C CA . GLU A 1 137 ? -0.038 20.878 -4.593 1.00 0.00 ? ? ? ? ? 137 GLU A CA 18 ATOM 41189 C C . GLU A 1 137 ? -0.938 22.072 -4.920 1.00 0.00 ? ? ? ? ? 137 GLU A C 18 ATOM 41190 O O . GLU A 1 137 ? -2.055 21.898 -5.403 1.00 0.00 ? ? ? ? ? 137 GLU A O 18 ATOM 41191 C CB . GLU A 1 137 ? 1.183 20.844 -5.513 1.00 0.00 ? ? ? ? ? 137 GLU A CB 18 ATOM 41192 C CG . GLU A 1 137 ? 2.370 20.168 -4.824 1.00 0.00 ? ? ? ? ? 137 GLU A CG 18 ATOM 41193 C CD . GLU A 1 137 ? 2.341 18.654 -5.040 1.00 0.00 ? ? ? ? ? 137 GLU A CD 18 ATOM 41194 O OE1 . GLU A 1 137 ? 1.846 18.243 -6.112 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 18 ATOM 41195 O OE2 . GLU A 1 137 ? 2.814 17.941 -4.129 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 18 ATOM 41196 H H . GLU A 1 137 ? -0.939 19.300 -5.611 1.00 0.00 ? ? ? ? ? 137 GLU A H 18 ATOM 41197 H HA . GLU A 1 137 ? 0.296 20.940 -3.557 1.00 0.00 ? ? ? ? ? 137 GLU A HA 18 ATOM 41198 H HB2 . GLU A 1 137 ? 0.937 20.308 -6.430 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 18 ATOM 41199 H HB3 . GLU A 1 137 ? 1.455 21.859 -5.801 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 18 ATOM 41200 H HG2 . GLU A 1 137 ? 3.303 20.577 -5.214 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 18 ATOM 41201 H HG3 . GLU A 1 137 ? 2.348 20.387 -3.756 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 18 ATOM 41202 N N . SER A 1 138 ? -0.416 23.258 -4.643 1.00 0.00 ? ? ? ? ? 138 SER A N 18 ATOM 41203 C CA . SER A 1 138 ? -1.158 24.481 -4.902 1.00 0.00 ? ? ? ? ? 138 SER A CA 18 ATOM 41204 C C . SER A 1 138 ? -2.218 24.688 -3.818 1.00 0.00 ? ? ? ? ? 138 SER A C 18 ATOM 41205 O O . SER A 1 138 ? -2.231 25.719 -3.147 1.00 0.00 ? ? ? ? ? 138 SER A O 18 ATOM 41206 C CB . SER A 1 138 ? -1.812 24.446 -6.284 1.00 0.00 ? ? ? ? ? 138 SER A CB 18 ATOM 41207 O OG . SER A 1 138 ? -1.491 25.600 -7.056 1.00 0.00 ? ? ? ? ? 138 SER A OG 18 ATOM 41208 H H . SER A 1 138 ? 0.494 23.391 -4.250 1.00 0.00 ? ? ? ? ? 138 SER A H 18 ATOM 41209 H HA . SER A 1 138 ? -0.417 25.280 -4.871 1.00 0.00 ? ? ? ? ? 138 SER A HA 18 ATOM 41210 H HB2 . SER A 1 138 ? -1.486 23.552 -6.817 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 18 ATOM 41211 H HB3 . SER A 1 138 ? -2.894 24.374 -6.172 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 18 ATOM 41212 H HG . SER A 1 138 ? -1.575 26.422 -6.492 1.00 0.00 ? ? ? ? ? 138 SER A HG 18 ATOM 41213 N N . SER A 1 139 ? -3.082 23.693 -3.682 1.00 0.00 ? ? ? ? ? 139 SER A N 18 ATOM 41214 C CA . SER A 1 139 ? -4.143 23.754 -2.691 1.00 0.00 ? ? ? ? ? 139 SER A CA 18 ATOM 41215 C C . SER A 1 139 ? -4.955 25.038 -2.873 1.00 0.00 ? ? ? ? ? 139 SER A C 18 ATOM 41216 O O . SER A 1 139 ? -4.740 25.783 -3.828 1.00 0.00 ? ? ? ? ? 139 SER A O 18 ATOM 41217 C CB . SER A 1 139 ? -3.577 23.680 -1.272 1.00 0.00 ? ? ? ? ? 139 SER A CB 18 ATOM 41218 O OG . SER A 1 139 ? -2.716 24.779 -0.983 1.00 0.00 ? ? ? ? ? 139 SER A OG 18 ATOM 41219 H H . SER A 1 139 ? -3.065 22.858 -4.232 1.00 0.00 ? ? ? ? ? 139 SER A H 18 ATOM 41220 H HA . SER A 1 139 ? -4.764 22.879 -2.880 1.00 0.00 ? ? ? ? ? 139 SER A HA 18 ATOM 41221 H HB2 . SER A 1 139 ? -4.398 23.664 -0.554 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 18 ATOM 41222 H HB3 . SER A 1 139 ? -3.028 22.747 -1.149 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 18 ATOM 41223 H HG . SER A 1 139 ? -3.259 25.594 -0.781 1.00 0.00 ? ? ? ? ? 139 SER A HG 18 ATOM 41224 N N . LYS A 1 140 ? -5.871 25.258 -1.941 1.00 0.00 ? ? ? ? ? 140 LYS A N 18 ATOM 41225 C CA . LYS A 1 140 ? -6.716 26.439 -1.986 1.00 0.00 ? ? ? ? ? 140 LYS A CA 18 ATOM 41226 C C . LYS A 1 140 ? -6.239 27.443 -0.935 1.00 0.00 ? ? ? ? ? 140 LYS A C 18 ATOM 41227 O O . LYS A 1 140 ? -6.426 27.230 0.262 1.00 0.00 ? ? ? ? ? 140 LYS A O 18 ATOM 41228 C CB . LYS A 1 140 ? -8.189 26.050 -1.841 1.00 0.00 ? ? ? ? ? 140 LYS A CB 18 ATOM 41229 C CG . LYS A 1 140 ? -8.501 25.610 -0.409 1.00 0.00 ? ? ? ? ? 140 LYS A CG 18 ATOM 41230 C CD . LYS A 1 140 ? -9.875 24.941 -0.328 1.00 0.00 ? ? ? ? ? 140 LYS A CD 18 ATOM 41231 C CE . LYS A 1 140 ? -10.934 25.922 0.177 1.00 0.00 ? ? ? ? ? 140 LYS A CE 18 ATOM 41232 N NZ . LYS A 1 140 ? -12.277 25.300 0.140 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 18 ATOM 41233 H H . LYS A 1 140 ? -6.039 24.647 -1.167 1.00 0.00 ? ? ? ? ? 140 LYS A H 18 ATOM 41234 H HA . LYS A 1 140 ? -6.597 26.888 -2.972 1.00 0.00 ? ? ? ? ? 140 LYS A HA 18 ATOM 41235 H HB2 . LYS A 1 140 ? -8.821 26.895 -2.112 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 18 ATOM 41236 H HB3 . LYS A 1 140 ? -8.425 25.241 -2.533 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 18 ATOM 41237 H HG2 . LYS A 1 140 ? -7.734 24.918 -0.062 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 18 ATOM 41238 H HG3 . LYS A 1 140 ? -8.475 26.475 0.254 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 18 ATOM 41239 H HD2 . LYS A 1 140 ? -10.160 24.567 -1.312 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 18 ATOM 41240 H HD3 . LYS A 1 140 ? -9.825 24.079 0.337 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 18 ATOM 41241 H HE2 . LYS A 1 140 ? -10.697 26.229 1.196 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 18 ATOM 41242 H HE3 . LYS A 1 140 ? -10.927 26.822 -0.437 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 18 ATOM 41243 H HZ1 . LYS A 1 140 ? -12.969 26.009 0.009 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 18 ATOM 41244 H HZ2 . LYS A 1 140 ? -12.321 24.647 -0.617 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 18 ATOM 41245 H HZ3 . LYS A 1 140 ? -12.447 24.822 1.002 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 18 ATOM 41246 N N . PRO A 1 141 ? -5.616 28.544 -1.433 1.00 0.00 ? ? ? ? ? 141 PRO A N 18 ATOM 41247 C CA . PRO A 1 141 ? -5.110 29.581 -0.550 1.00 0.00 ? ? ? ? ? 141 PRO A CA 18 ATOM 41248 C C . PRO A 1 141 ? -6.253 30.436 0.003 1.00 0.00 ? ? ? ? ? 141 PRO A C 18 ATOM 41249 O O . PRO A 1 141 ? -7.421 30.179 -0.287 1.00 0.00 ? ? ? ? ? 141 PRO A O 18 ATOM 41250 C CB . PRO A 1 141 ? -4.131 30.377 -1.398 1.00 0.00 ? ? ? ? ? 141 PRO A CB 18 ATOM 41251 C CG . PRO A 1 141 ? -4.469 30.049 -2.843 1.00 0.00 ? ? ? ? ? 141 PRO A CG 18 ATOM 41252 C CD . PRO A 1 141 ? -5.377 28.830 -2.844 1.00 0.00 ? ? ? ? ? 141 PRO A CD 18 ATOM 41253 H HA . PRO A 1 141 ? -4.665 29.173 0.246 1.00 0.00 ? ? ? ? ? 141 PRO A HA 18 ATOM 41254 H HB2 . PRO A 1 141 ? -4.227 31.445 -1.207 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 18 ATOM 41255 H HB3 . PRO A 1 141 ? -3.102 30.103 -1.165 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 18 ATOM 41256 H HG2 . PRO A 1 141 ? -4.964 30.894 -3.320 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 18 ATOM 41257 H HG3 . PRO A 1 141 ? -3.561 29.849 -3.411 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 18 ATOM 41258 H HD2 . PRO A 1 141 ? -6.310 29.031 -3.371 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 18 ATOM 41259 H HD3 . PRO A 1 141 ? -4.904 27.985 -3.345 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 18 ATOM 41260 N N . ASN A 1 142 ? -5.877 31.433 0.789 1.00 0.00 ? ? ? ? ? 142 ASN A N 18 ATOM 41261 C CA . ASN A 1 142 ? -6.855 32.327 1.385 1.00 0.00 ? ? ? ? ? 142 ASN A CA 18 ATOM 41262 C C . ASN A 1 142 ? -6.133 33.516 2.022 1.00 0.00 ? ? ? ? ? 142 ASN A C 18 ATOM 41263 O O . ASN A 1 142 ? -5.061 33.356 2.604 1.00 0.00 ? ? ? ? ? 142 ASN A O 18 ATOM 41264 C CB . ASN A 1 142 ? -7.654 31.617 2.480 1.00 0.00 ? ? ? ? ? 142 ASN A CB 18 ATOM 41265 C CG . ASN A 1 142 ? -9.142 31.567 2.128 1.00 0.00 ? ? ? ? ? 142 ASN A CG 18 ATOM 41266 O OD1 . ASN A 1 142 ? -9.706 32.493 1.569 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 18 ATOM 41267 N ND2 . ASN A 1 142 ? -9.745 30.436 2.485 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 18 ATOM 41268 H H . ASN A 1 142 ? -4.925 31.635 1.020 1.00 0.00 ? ? ? ? ? 142 ASN A H 18 ATOM 41269 H HA . ASN A 1 142 ? -7.507 32.626 0.564 1.00 0.00 ? ? ? ? ? 142 ASN A HA 18 ATOM 41270 H HB2 . ASN A 1 142 ? -7.274 30.604 2.614 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 18 ATOM 41271 H HB3 . ASN A 1 142 ? -7.519 32.136 3.429 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 18 ATOM 41272 H HD21 . ASN A 1 142 ? -9.224 29.714 2.940 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 18 ATOM 41273 H HD22 . ASN A 1 142 ? -10.718 30.308 2.297 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 18 ATOM 41274 N N . SER A 1 143 ? -6.749 34.681 1.890 1.00 0.00 ? ? ? ? ? 143 SER A N 18 ATOM 41275 C CA . SER A 1 143 ? -6.178 35.896 2.446 1.00 0.00 ? ? ? ? ? 143 SER A CA 18 ATOM 41276 C C . SER A 1 143 ? -7.293 36.876 2.819 1.00 0.00 ? ? ? ? ? 143 SER A C 18 ATOM 41277 O O . SER A 1 143 ? -7.424 37.260 3.980 1.00 0.00 ? ? ? ? ? 143 SER A O 18 ATOM 41278 C CB . SER A 1 143 ? -5.206 36.549 1.461 1.00 0.00 ? ? ? ? ? 143 SER A CB 18 ATOM 41279 O OG . SER A 1 143 ? -4.264 37.391 2.119 1.00 0.00 ? ? ? ? ? 143 SER A OG 18 ATOM 41280 H H . SER A 1 143 ? -7.621 34.803 1.415 1.00 0.00 ? ? ? ? ? 143 SER A H 18 ATOM 41281 H HA . SER A 1 143 ? -5.634 35.579 3.336 1.00 0.00 ? ? ? ? ? 143 SER A HA 18 ATOM 41282 H HB2 . SER A 1 143 ? -4.675 35.773 0.908 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 18 ATOM 41283 H HB3 . SER A 1 143 ? -5.767 37.133 0.731 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 18 ATOM 41284 H HG . SER A 1 143 ? -3.353 36.980 2.082 1.00 0.00 ? ? ? ? ? 143 SER A HG 18 ATOM 41285 N N . LEU A 1 144 ? -8.068 37.251 1.812 1.00 0.00 ? ? ? ? ? 144 LEU A N 18 ATOM 41286 C CA . LEU A 1 144 ? -9.167 38.178 2.019 1.00 0.00 ? ? ? ? ? 144 LEU A CA 18 ATOM 41287 C C . LEU A 1 144 ? -8.618 39.503 2.553 1.00 0.00 ? ? ? ? ? 144 LEU A C 18 ATOM 41288 O O . LEU A 1 144 ? -8.482 39.680 3.763 1.00 0.00 ? ? ? ? ? 144 LEU A O 18 ATOM 41289 C CB . LEU A 1 144 ? -10.236 37.550 2.915 1.00 0.00 ? ? ? ? ? 144 LEU A CB 18 ATOM 41290 C CG . LEU A 1 144 ? -11.467 38.414 3.199 1.00 0.00 ? ? ? ? ? 144 LEU A CG 18 ATOM 41291 C CD1 . LEU A 1 144 ? -12.756 37.641 2.918 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 18 ATOM 41292 C CD2 . LEU A 1 144 ? -11.430 38.969 4.624 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 18 ATOM 41293 H H . LEU A 1 144 ? -7.954 36.934 0.870 1.00 0.00 ? ? ? ? ? 144 LEU A H 18 ATOM 41294 H HA . LEU A 1 144 ? -9.628 38.362 1.048 1.00 0.00 ? ? ? ? ? 144 LEU A HA 18 ATOM 41295 H HB2 . LEU A 1 144 ? -10.568 36.620 2.454 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 18 ATOM 41296 H HB3 . LEU A 1 144 ? -9.775 37.287 3.867 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 18 ATOM 41297 H HG . LEU A 1 144 ? -11.449 39.267 2.520 1.00 0.00 ? ? ? ? ? 144 LEU A HG 18 ATOM 41298 H HD11 . LEU A 1 144 ? -13.550 38.340 2.656 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 18 ATOM 41299 H HD12 . LEU A 1 144 ? -12.593 36.950 2.090 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 18 ATOM 41300 H HD13 . LEU A 1 144 ? -13.045 37.080 3.806 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 18 ATOM 41301 H HD21 . LEU A 1 144 ? -11.993 39.902 4.665 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 18 ATOM 41302 H HD22 . LEU A 1 144 ? -11.876 38.246 5.307 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 18 ATOM 41303 H HD23 . LEU A 1 144 ? -10.397 39.155 4.915 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 18 ATOM 41304 N N . MET A 1 145 ? -8.317 40.399 1.625 1.00 0.00 ? ? ? ? ? 145 MET A N 18 ATOM 41305 C CA . MET A 1 145 ? -7.785 41.702 1.987 1.00 0.00 ? ? ? ? ? 145 MET A CA 18 ATOM 41306 C C . MET A 1 145 ? -7.584 42.576 0.747 1.00 0.00 ? ? ? ? ? 145 MET A C 18 ATOM 41307 O O . MET A 1 145 ? -7.202 42.079 -0.311 1.00 0.00 ? ? ? ? ? 145 MET A O 18 ATOM 41308 C CB . MET A 1 145 ? -6.449 41.525 2.710 1.00 0.00 ? ? ? ? ? 145 MET A CB 18 ATOM 41309 C CG . MET A 1 145 ? -6.589 41.827 4.203 1.00 0.00 ? ? ? ? ? 145 MET A CG 18 ATOM 41310 S SD . MET A 1 145 ? -5.682 43.308 4.614 1.00 0.00 ? ? ? ? ? 145 MET A SD 18 ATOM 41311 C CE . MET A 1 145 ? -6.466 43.732 6.162 1.00 0.00 ? ? ? ? ? 145 MET A CE 18 ATOM 41312 H H . MET A 1 145 ? -8.430 40.247 0.643 1.00 0.00 ? ? ? ? ? 145 MET A H 18 ATOM 41313 H HA . MET A 1 145 ? -8.533 42.152 2.640 1.00 0.00 ? ? ? ? ? 145 MET A HA 18 ATOM 41314 H HB2 . MET A 1 145 ? -6.089 40.505 2.573 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 18 ATOM 41315 H HB3 . MET A 1 145 ? -5.703 42.188 2.270 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 18 ATOM 41316 H HG2 . MET A 1 145 ? -7.641 41.952 4.460 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 18 ATOM 41317 H HG3 . MET A 1 145 ? -6.215 40.987 4.789 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 18 ATOM 41318 H HE1 . MET A 1 145 ? -6.108 43.063 6.945 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 18 ATOM 41319 H HE2 . MET A 1 145 ? -6.220 44.761 6.423 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 18 ATOM 41320 H HE3 . MET A 1 145 ? -7.546 43.630 6.061 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 18 ATOM 41321 N N . LEU A 1 146 ? -7.850 43.862 0.919 1.00 0.00 ? ? ? ? ? 146 LEU A N 18 ATOM 41322 C CA . LEU A 1 146 ? -7.703 44.810 -0.172 1.00 0.00 ? ? ? ? ? 146 LEU A CA 18 ATOM 41323 C C . LEU A 1 146 ? -6.884 46.010 0.307 1.00 0.00 ? ? ? ? ? 146 LEU A C 18 ATOM 41324 O O . LEU A 1 146 ? -7.061 46.478 1.431 1.00 0.00 ? ? ? ? ? 146 LEU A O 18 ATOM 41325 C CB . LEU A 1 146 ? -9.072 45.188 -0.742 1.00 0.00 ? ? ? ? ? 146 LEU A CB 18 ATOM 41326 C CG . LEU A 1 146 ? -9.849 44.061 -1.425 1.00 0.00 ? ? ? ? ? 146 LEU A CG 18 ATOM 41327 C CD1 . LEU A 1 146 ? -11.191 43.820 -0.731 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 18 ATOM 41328 C CD2 . LEU A 1 146 ? -10.018 44.339 -2.920 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 18 ATOM 41329 H H . LEU A 1 146 ? -8.161 44.258 1.784 1.00 0.00 ? ? ? ? ? 146 LEU A H 18 ATOM 41330 H HA . LEU A 1 146 ? -7.151 44.309 -0.967 1.00 0.00 ? ? ? ? ? 146 LEU A HA 18 ATOM 41331 H HB2 . LEU A 1 146 ? -9.684 45.584 0.069 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 18 ATOM 41332 H HB3 . LEU A 1 146 ? -8.934 45.995 -1.461 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 18 ATOM 41333 H HG . LEU A 1 146 ? -9.270 43.142 -1.333 1.00 0.00 ? ? ? ? ? 146 LEU A HG 18 ATOM 41334 H HD11 . LEU A 1 146 ? -11.438 42.759 -0.775 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 18 ATOM 41335 H HD12 . LEU A 1 146 ? -11.123 44.134 0.311 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 18 ATOM 41336 H HD13 . LEU A 1 146 ? -11.968 44.396 -1.234 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 18 ATOM 41337 H HD21 . LEU A 1 146 ? -9.254 43.799 -3.479 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 18 ATOM 41338 H HD22 . LEU A 1 146 ? -11.006 44.008 -3.241 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 18 ATOM 41339 H HD23 . LEU A 1 146 ? -9.916 45.409 -3.104 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 18 ATOM 41340 N N . SER A 1 147 ? -6.005 46.474 -0.570 1.00 0.00 ? ? ? ? ? 147 SER A N 18 ATOM 41341 C CA . SER A 1 147 ? -5.158 47.610 -0.250 1.00 0.00 ? ? ? ? ? 147 SER A CA 18 ATOM 41342 C C . SER A 1 147 ? -4.561 48.194 -1.532 1.00 0.00 ? ? ? ? ? 147 SER A C 18 ATOM 41343 O O . SER A 1 147 ? -3.638 47.621 -2.108 1.00 0.00 ? ? ? ? ? 147 SER A O 18 ATOM 41344 C CB . SER A 1 147 ? -4.045 47.212 0.721 1.00 0.00 ? ? ? ? ? 147 SER A CB 18 ATOM 41345 O OG . SER A 1 147 ? -3.118 46.306 0.128 1.00 0.00 ? ? ? ? ? 147 SER A OG 18 ATOM 41346 H H . SER A 1 147 ? -5.868 46.087 -1.482 1.00 0.00 ? ? ? ? ? 147 SER A H 18 ATOM 41347 H HA . SER A 1 147 ? -5.816 48.335 0.230 1.00 0.00 ? ? ? ? ? 147 SER A HA 18 ATOM 41348 H HB2 . SER A 1 147 ? -3.516 48.106 1.053 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 18 ATOM 41349 H HB3 . SER A 1 147 ? -4.484 46.753 1.607 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 18 ATOM 41350 H HG . SER A 1 147 ? -2.370 46.117 0.763 1.00 0.00 ? ? ? ? ? 147 SER A HG 18 ATOM 41351 N N . GLY A 1 148 ? -5.112 49.328 -1.941 1.00 0.00 ? ? ? ? ? 148 GLY A N 18 ATOM 41352 C CA . GLY A 1 148 ? -4.645 49.995 -3.144 1.00 0.00 ? ? ? ? ? 148 GLY A CA 18 ATOM 41353 C C . GLY A 1 148 ? -4.732 49.066 -4.356 1.00 0.00 ? ? ? ? ? 148 GLY A C 18 ATOM 41354 O O . GLY A 1 148 ? -5.184 47.928 -4.239 1.00 0.00 ? ? ? ? ? 148 GLY A O 18 ATOM 41355 H H . GLY A 1 148 ? -5.862 49.788 -1.466 1.00 0.00 ? ? ? ? ? 148 GLY A H 18 ATOM 41356 H HA2 . GLY A 1 148 ? -5.242 50.890 -3.323 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 18 ATOM 41357 H HA3 . GLY A 1 148 ? -3.614 50.323 -3.006 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 18 ATOM 41358 N N . PRO A 1 149 ? -4.282 49.600 -5.523 1.00 0.00 ? ? ? ? ? 149 PRO A N 18 ATOM 41359 C CA . PRO A 1 149 ? -4.305 48.831 -6.756 1.00 0.00 ? ? ? ? ? 149 PRO A CA 18 ATOM 41360 C C . PRO A 1 149 ? -3.193 47.780 -6.767 1.00 0.00 ? ? ? ? ? 149 PRO A C 18 ATOM 41361 O O . PRO A 1 149 ? -3.410 46.646 -7.192 1.00 0.00 ? ? ? ? ? 149 PRO A O 18 ATOM 41362 C CB . PRO A 1 149 ? -4.160 49.860 -7.864 1.00 0.00 ? ? ? ? ? 149 PRO A CB 18 ATOM 41363 C CG . PRO A 1 149 ? -3.597 51.108 -7.203 1.00 0.00 ? ? ? ? ? 149 PRO A CG 18 ATOM 41364 C CD . PRO A 1 149 ? -3.741 50.944 -5.699 1.00 0.00 ? ? ? ? ? 149 PRO A CD 18 ATOM 41365 H HA . PRO A 1 149 ? -5.163 48.322 -6.832 1.00 0.00 ? ? ? ? ? 149 PRO A HA 18 ATOM 41366 H HB2 . PRO A 1 149 ? -3.495 49.499 -8.648 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 18 ATOM 41367 H HB3 . PRO A 1 149 ? -5.122 50.067 -8.333 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 18 ATOM 41368 H HG2 . PRO A 1 149 ? -2.550 51.244 -7.475 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 18 ATOM 41369 H HG3 . PRO A 1 149 ? -4.132 51.995 -7.544 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 18 ATOM 41370 H HD2 . PRO A 1 149 ? -2.780 51.054 -5.195 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 18 ATOM 41371 H HD3 . PRO A 1 149 ? -4.408 51.698 -5.281 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 18 ATOM 41372 N N . SER A 1 150 ? -2.026 48.193 -6.295 1.00 0.00 ? ? ? ? ? 150 SER A N 18 ATOM 41373 C CA . SER A 1 150 ? -0.880 47.302 -6.246 1.00 0.00 ? ? ? ? ? 150 SER A CA 18 ATOM 41374 C C . SER A 1 150 ? -0.470 46.898 -7.663 1.00 0.00 ? ? ? ? ? 150 SER A C 18 ATOM 41375 O O . SER A 1 150 ? -0.914 45.871 -8.173 1.00 0.00 ? ? ? ? ? 150 SER A O 18 ATOM 41376 C CB . SER A 1 150 ? -1.186 46.059 -5.407 1.00 0.00 ? ? ? ? ? 150 SER A CB 18 ATOM 41377 O OG . SER A 1 150 ? -0.085 45.689 -4.581 1.00 0.00 ? ? ? ? ? 150 SER A OG 18 ATOM 41378 H H . SER A 1 150 ? -1.858 49.117 -5.951 1.00 0.00 ? ? ? ? ? 150 SER A H 18 ATOM 41379 H HA . SER A 1 150 ? -0.088 47.877 -5.767 1.00 0.00 ? ? ? ? ? 150 SER A HA 18 ATOM 41380 H HB2 . SER A 1 150 ? -2.060 46.247 -4.784 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 18 ATOM 41381 H HB3 . SER A 1 150 ? -1.438 45.229 -6.067 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 18 ATOM 41382 H HG . SER A 1 150 ? 0.758 45.680 -5.118 1.00 0.00 ? ? ? ? ? 150 SER A HG 18 ATOM 41383 N N . SER A 1 151 ? 0.374 47.728 -8.259 1.00 0.00 ? ? ? ? ? 151 SER A N 18 ATOM 41384 C CA . SER A 1 151 ? 0.849 47.470 -9.608 1.00 0.00 ? ? ? ? ? 151 SER A CA 18 ATOM 41385 C C . SER A 1 151 ? 2.254 46.865 -9.561 1.00 0.00 ? ? ? ? ? 151 SER A C 18 ATOM 41386 O O . SER A 1 151 ? 3.247 47.590 -9.579 1.00 0.00 ? ? ? ? ? 151 SER A O 18 ATOM 41387 C CB . SER A 1 151 ? 0.851 48.751 -10.445 1.00 0.00 ? ? ? ? ? 151 SER A CB 18 ATOM 41388 O OG . SER A 1 151 ? 0.407 48.517 -11.779 1.00 0.00 ? ? ? ? ? 151 SER A OG 18 ATOM 41389 H H . SER A 1 151 ? 0.731 48.561 -7.837 1.00 0.00 ? ? ? ? ? 151 SER A H 18 ATOM 41390 H HA . SER A 1 151 ? 0.140 46.760 -10.033 1.00 0.00 ? ? ? ? ? 151 SER A HA 18 ATOM 41391 H HB2 . SER A 1 151 ? 0.207 49.493 -9.974 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 18 ATOM 41392 H HB3 . SER A 1 151 ? 1.858 49.169 -10.466 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 18 ATOM 41393 H HG . SER A 1 151 ? 0.197 49.386 -12.227 1.00 0.00 ? ? ? ? ? 151 SER A HG 18 ATOM 41394 N N . GLY A 1 152 ? 2.291 45.542 -9.501 1.00 0.00 ? ? ? ? ? 152 GLY A N 18 ATOM 41395 C CA . GLY A 1 152 ? 3.557 44.831 -9.452 1.00 0.00 ? ? ? ? ? 152 GLY A CA 18 ATOM 41396 C C . GLY A 1 152 ? 3.365 43.403 -8.935 1.00 0.00 ? ? ? ? ? 152 GLY A C 18 ATOM 41397 O O . GLY A 1 152 ? 2.319 42.795 -9.157 1.00 0.00 ? ? ? ? ? 152 GLY A O 18 ATOM 41398 H H . GLY A 1 152 ? 1.479 44.959 -9.487 1.00 0.00 ? ? ? ? ? 152 GLY A H 18 ATOM 41399 H HA2 . GLY A 1 152 ? 4.003 44.804 -10.446 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 18 ATOM 41400 H HA3 . GLY A 1 152 ? 4.253 45.365 -8.805 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 18 ATOM 41401 N N . GLY A 1 1 ? -8.229 24.740 -26.291 1.00 0.00 ? ? ? ? ? 1 GLY A N 19 ATOM 41402 C CA . GLY A 1 1 ? -9.448 24.030 -25.941 1.00 0.00 ? ? ? ? ? 1 GLY A CA 19 ATOM 41403 C C . GLY A 1 1 ? -9.296 22.527 -26.182 1.00 0.00 ? ? ? ? ? 1 GLY A C 19 ATOM 41404 O O . GLY A 1 1 ? -8.687 22.111 -27.167 1.00 0.00 ? ? ? ? ? 1 GLY A O 19 ATOM 41405 H 1H . GLY A 1 1 ? -8.361 25.551 -26.860 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 19 ATOM 41406 H HA2 . GLY A 1 1 ? -9.690 24.211 -24.894 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 19 ATOM 41407 H HA3 . GLY A 1 1 ? -10.279 24.415 -26.532 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 19 ATOM 41408 N N . SER A 1 2 ? -9.859 21.753 -25.266 1.00 0.00 ? ? ? ? ? 2 SER A N 19 ATOM 41409 C CA . SER A 1 2 ? -9.794 20.305 -25.367 1.00 0.00 ? ? ? ? ? 2 SER A CA 19 ATOM 41410 C C . SER A 1 2 ? -10.917 19.672 -24.543 1.00 0.00 ? ? ? ? ? 2 SER A C 19 ATOM 41411 O O . SER A 1 2 ? -11.238 20.149 -23.455 1.00 0.00 ? ? ? ? ? 2 SER A O 19 ATOM 41412 C CB . SER A 1 2 ? -8.434 19.781 -24.901 1.00 0.00 ? ? ? ? ? 2 SER A CB 19 ATOM 41413 O OG . SER A 1 2 ? -7.785 19.011 -25.909 1.00 0.00 ? ? ? ? ? 2 SER A OG 19 ATOM 41414 H H . SER A 1 2 ? -10.353 22.099 -24.469 1.00 0.00 ? ? ? ? ? 2 SER A H 19 ATOM 41415 H HA . SER A 1 2 ? -9.925 20.083 -26.426 1.00 0.00 ? ? ? ? ? 2 SER A HA 19 ATOM 41416 H HB2 . SER A 1 2 ? -7.799 20.621 -24.622 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 19 ATOM 41417 H HB3 . SER A 1 2 ? -8.567 19.171 -24.008 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 19 ATOM 41418 H HG . SER A 1 2 ? -8.007 18.043 -25.796 1.00 0.00 ? ? ? ? ? 2 SER A HG 19 ATOM 41419 N N . SER A 1 3 ? -11.484 18.608 -25.093 1.00 0.00 ? ? ? ? ? 3 SER A N 19 ATOM 41420 C CA . SER A 1 3 ? -12.564 17.905 -24.422 1.00 0.00 ? ? ? ? ? 3 SER A CA 19 ATOM 41421 C C . SER A 1 3 ? -12.221 17.705 -22.944 1.00 0.00 ? ? ? ? ? 3 SER A C 19 ATOM 41422 O O . SER A 1 3 ? -11.084 17.931 -22.532 1.00 0.00 ? ? ? ? ? 3 SER A O 19 ATOM 41423 C CB . SER A 1 3 ? -12.841 16.556 -25.089 1.00 0.00 ? ? ? ? ? 3 SER A CB 19 ATOM 41424 O OG . SER A 1 3 ? -14.033 16.582 -25.870 1.00 0.00 ? ? ? ? ? 3 SER A OG 19 ATOM 41425 H H . SER A 1 3 ? -11.217 18.227 -25.978 1.00 0.00 ? ? ? ? ? 3 SER A H 19 ATOM 41426 H HA . SER A 1 3 ? -13.437 18.549 -24.528 1.00 0.00 ? ? ? ? ? 3 SER A HA 19 ATOM 41427 H HB2 . SER A 1 3 ? -11.998 16.286 -25.724 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 19 ATOM 41428 H HB3 . SER A 1 3 ? -12.925 15.784 -24.325 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 19 ATOM 41429 H HG . SER A 1 3 ? -13.848 16.992 -26.763 1.00 0.00 ? ? ? ? ? 3 SER A HG 19 ATOM 41430 N N . GLY A 1 4 ? -13.224 17.285 -22.188 1.00 0.00 ? ? ? ? ? 4 GLY A N 19 ATOM 41431 C CA . GLY A 1 4 ? -13.043 17.053 -20.765 1.00 0.00 ? ? ? ? ? 4 GLY A CA 19 ATOM 41432 C C . GLY A 1 4 ? -12.346 15.714 -20.513 1.00 0.00 ? ? ? ? ? 4 GLY A C 19 ATOM 41433 O O . GLY A 1 4 ? -12.225 14.892 -21.420 1.00 0.00 ? ? ? ? ? 4 GLY A O 19 ATOM 41434 H H . GLY A 1 4 ? -14.146 17.104 -22.532 1.00 0.00 ? ? ? ? ? 4 GLY A H 19 ATOM 41435 H HA2 . GLY A 1 4 ? -12.453 17.861 -20.334 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 19 ATOM 41436 H HA3 . GLY A 1 4 ? -14.011 17.063 -20.265 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 19 ATOM 41437 N N . SER A 1 5 ? -11.905 15.537 -19.276 1.00 0.00 ? ? ? ? ? 5 SER A N 19 ATOM 41438 C CA . SER A 1 5 ? -11.223 14.313 -18.893 1.00 0.00 ? ? ? ? ? 5 SER A CA 19 ATOM 41439 C C . SER A 1 5 ? -11.899 13.109 -19.553 1.00 0.00 ? ? ? ? ? 5 SER A C 19 ATOM 41440 O O . SER A 1 5 ? -13.014 12.740 -19.186 1.00 0.00 ? ? ? ? ? 5 SER A O 19 ATOM 41441 C CB . SER A 1 5 ? -11.207 14.144 -17.372 1.00 0.00 ? ? ? ? ? 5 SER A CB 19 ATOM 41442 O OG . SER A 1 5 ? -10.299 15.046 -16.745 1.00 0.00 ? ? ? ? ? 5 SER A OG 19 ATOM 41443 H H . SER A 1 5 ? -12.007 16.211 -18.544 1.00 0.00 ? ? ? ? ? 5 SER A H 19 ATOM 41444 H HA . SER A 1 5 ? -10.202 14.425 -19.256 1.00 0.00 ? ? ? ? ? 5 SER A HA 19 ATOM 41445 H HB2 . SER A 1 5 ? -12.210 14.308 -16.978 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 19 ATOM 41446 H HB3 . SER A 1 5 ? -10.930 13.120 -17.124 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 19 ATOM 41447 H HG . SER A 1 5 ? -9.976 15.722 -17.407 1.00 0.00 ? ? ? ? ? 5 SER A HG 19 ATOM 41448 N N . SER A 1 6 ? -11.196 12.530 -20.514 1.00 0.00 ? ? ? ? ? 6 SER A N 19 ATOM 41449 C CA . SER A 1 6 ? -11.713 11.375 -21.229 1.00 0.00 ? ? ? ? ? 6 SER A CA 19 ATOM 41450 C C . SER A 1 6 ? -11.694 10.145 -20.320 1.00 0.00 ? ? ? ? ? 6 SER A C 19 ATOM 41451 O O . SER A 1 6 ? -12.709 9.469 -20.162 1.00 0.00 ? ? ? ? ? 6 SER A O 19 ATOM 41452 C CB . SER A 1 6 ? -10.907 11.108 -22.501 1.00 0.00 ? ? ? ? ? 6 SER A CB 19 ATOM 41453 O OG . SER A 1 6 ? -11.681 11.320 -23.679 1.00 0.00 ? ? ? ? ? 6 SER A OG 19 ATOM 41454 H H . SER A 1 6 ? -10.289 12.836 -20.806 1.00 0.00 ? ? ? ? ? 6 SER A H 19 ATOM 41455 H HA . SER A 1 6 ? -12.737 11.637 -21.497 1.00 0.00 ? ? ? ? ? 6 SER A HA 19 ATOM 41456 H HB2 . SER A 1 6 ? -10.032 11.759 -22.520 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 19 ATOM 41457 H HB3 . SER A 1 6 ? -10.540 10.081 -22.489 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 19 ATOM 41458 H HG . SER A 1 6 ? -12.652 11.200 -23.475 1.00 0.00 ? ? ? ? ? 6 SER A HG 19 ATOM 41459 N N . GLY A 1 7 ? -10.527 9.892 -19.745 1.00 0.00 ? ? ? ? ? 7 GLY A N 19 ATOM 41460 C CA . GLY A 1 7 ? -10.362 8.754 -18.856 1.00 0.00 ? ? ? ? ? 7 GLY A CA 19 ATOM 41461 C C . GLY A 1 7 ? -10.200 9.212 -17.405 1.00 0.00 ? ? ? ? ? 7 GLY A C 19 ATOM 41462 O O . GLY A 1 7 ? -10.196 10.410 -17.125 1.00 0.00 ? ? ? ? ? 7 GLY A O 19 ATOM 41463 H H . GLY A 1 7 ? -9.706 10.446 -19.879 1.00 0.00 ? ? ? ? ? 7 GLY A H 19 ATOM 41464 H HA2 . GLY A 1 7 ? -11.226 8.095 -18.939 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 19 ATOM 41465 H HA3 . GLY A 1 7 ? -9.489 8.176 -19.158 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 19 ATOM 41466 N N . LYS A 1 8 ? -10.071 8.234 -16.520 1.00 0.00 ? ? ? ? ? 8 LYS A N 19 ATOM 41467 C CA . LYS A 1 8 ? -9.910 8.522 -15.105 1.00 0.00 ? ? ? ? ? 8 LYS A CA 19 ATOM 41468 C C . LYS A 1 8 ? -8.424 8.706 -14.793 1.00 0.00 ? ? ? ? ? 8 LYS A C 19 ATOM 41469 O O . LYS A 1 8 ? -7.578 8.568 -15.676 1.00 0.00 ? ? ? ? ? 8 LYS A O 19 ATOM 41470 C CB . LYS A 1 8 ? -10.587 7.442 -14.259 1.00 0.00 ? ? ? ? ? 8 LYS A CB 19 ATOM 41471 C CG . LYS A 1 8 ? -11.409 8.066 -13.129 1.00 0.00 ? ? ? ? ? 8 LYS A CG 19 ATOM 41472 C CD . LYS A 1 8 ? -12.879 8.201 -13.530 1.00 0.00 ? ? ? ? ? 8 LYS A CD 19 ATOM 41473 C CE . LYS A 1 8 ? -13.657 9.018 -12.497 1.00 0.00 ? ? ? ? ? 8 LYS A CE 19 ATOM 41474 N NZ . LYS A 1 8 ? -14.097 8.154 -11.378 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 19 ATOM 41475 H H . LYS A 1 8 ? -10.076 7.263 -16.757 1.00 0.00 ? ? ? ? ? 8 LYS A H 19 ATOM 41476 H HA . LYS A 1 8 ? -10.425 9.461 -14.902 1.00 0.00 ? ? ? ? ? 8 LYS A HA 19 ATOM 41477 H HB2 . LYS A 1 8 ? -11.233 6.832 -14.889 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 19 ATOM 41478 H HB3 . LYS A 1 8 ? -9.832 6.777 -13.840 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 19 ATOM 41479 H HG2 . LYS A 1 8 ? -11.328 7.450 -12.233 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 19 ATOM 41480 H HG3 . LYS A 1 8 ? -11.004 9.047 -12.879 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 19 ATOM 41481 H HD2 . LYS A 1 8 ? -12.950 8.680 -14.507 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 19 ATOM 41482 H HD3 . LYS A 1 8 ? -13.325 7.211 -13.628 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 19 ATOM 41483 H HE2 . LYS A 1 8 ? -13.030 9.824 -12.116 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 19 ATOM 41484 H HE3 . LYS A 1 8 ? -14.523 9.482 -12.968 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 19 ATOM 41485 H HZ1 . LYS A 1 8 ? -13.298 7.736 -10.946 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 19 ATOM 41486 H HZ2 . LYS A 1 8 ? -14.590 8.705 -10.706 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 19 ATOM 41487 H HZ3 . LYS A 1 8 ? -14.700 7.437 -11.728 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 19 ATOM 41488 N N . LYS A 1 9 ? -8.150 9.016 -13.534 1.00 0.00 ? ? ? ? ? 9 LYS A N 19 ATOM 41489 C CA . LYS A 1 9 ? -6.780 9.221 -13.095 1.00 0.00 ? ? ? ? ? 9 LYS A CA 19 ATOM 41490 C C . LYS A 1 9 ? -5.953 7.975 -13.419 1.00 0.00 ? ? ? ? ? 9 LYS A C 19 ATOM 41491 O O . LYS A 1 9 ? -6.500 6.882 -13.559 1.00 0.00 ? ? ? ? ? 9 LYS A O 19 ATOM 41492 C CB . LYS A 1 9 ? -6.745 9.615 -11.617 1.00 0.00 ? ? ? ? ? 9 LYS A CB 19 ATOM 41493 C CG . LYS A 1 9 ? -6.402 11.097 -11.452 1.00 0.00 ? ? ? ? ? 9 LYS A CG 19 ATOM 41494 C CD . LYS A 1 9 ? -7.626 11.975 -11.716 1.00 0.00 ? ? ? ? ? 9 LYS A CD 19 ATOM 41495 C CE . LYS A 1 9 ? -8.562 11.991 -10.506 1.00 0.00 ? ? ? ? ? 9 LYS A CE 19 ATOM 41496 N NZ . LYS A 1 9 ? -9.226 13.308 -10.381 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 19 ATOM 41497 H H . LYS A 1 9 ? -8.843 9.127 -12.822 1.00 0.00 ? ? ? ? ? 9 LYS A H 19 ATOM 41498 H HA . LYS A 1 9 ? -6.378 10.060 -13.661 1.00 0.00 ? ? ? ? ? 9 LYS A HA 19 ATOM 41499 H HB2 . LYS A 1 9 ? -7.712 9.408 -11.158 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 19 ATOM 41500 H HB3 . LYS A 1 9 ? -6.008 9.006 -11.092 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 19 ATOM 41501 H HG2 . LYS A 1 9 ? -6.031 11.277 -10.443 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 19 ATOM 41502 H HG3 . LYS A 1 9 ? -5.601 11.367 -12.139 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 19 ATOM 41503 H HD2 . LYS A 1 9 ? -7.306 12.992 -11.946 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 19 ATOM 41504 H HD3 . LYS A 1 9 ? -8.162 11.605 -12.590 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 19 ATOM 41505 H HE2 . LYS A 1 9 ? -9.312 11.207 -10.609 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 19 ATOM 41506 H HE3 . LYS A 1 9 ? -7.997 11.774 -9.599 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 19 ATOM 41507 H HZ1 . LYS A 1 9 ? -8.659 14.009 -10.814 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 19 ATOM 41508 H HZ2 . LYS A 1 9 ? -10.118 13.275 -10.830 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 19 ATOM 41509 H HZ3 . LYS A 1 9 ? -9.348 13.529 -9.413 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 19 ATOM 41510 N N . PRO A 1 10 ? -4.615 8.188 -13.533 1.00 0.00 ? ? ? ? ? 10 PRO A N 19 ATOM 41511 C CA . PRO A 1 10 ? -3.707 7.095 -13.838 1.00 0.00 ? ? ? ? ? 10 PRO A CA 19 ATOM 41512 C C . PRO A 1 10 ? -3.496 6.199 -12.616 1.00 0.00 ? ? ? ? ? 10 PRO A C 19 ATOM 41513 O O . PRO A 1 10 ? -3.451 6.685 -11.487 1.00 0.00 ? ? ? ? ? 10 PRO A O 19 ATOM 41514 C CB . PRO A 1 10 ? -2.428 7.766 -14.310 1.00 0.00 ? ? ? ? ? 10 PRO A CB 19 ATOM 41515 C CG . PRO A 1 10 ? -2.502 9.201 -13.813 1.00 0.00 ? ? ? ? ? 10 PRO A CG 19 ATOM 41516 C CD . PRO A 1 10 ? -3.933 9.469 -13.374 1.00 0.00 ? ? ? ? ? 10 PRO A CD 19 ATOM 41517 H HA . PRO A 1 10 ? -4.099 6.505 -14.545 1.00 0.00 ? ? ? ? ? 10 PRO A HA 19 ATOM 41518 H HB2 . PRO A 1 10 ? -1.550 7.259 -13.910 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 19 ATOM 41519 H HB3 . PRO A 1 10 ? -2.347 7.733 -15.397 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 19 ATOM 41520 H HG2 . PRO A 1 10 ? -1.813 9.353 -12.983 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 19 ATOM 41521 H HG3 . PRO A 1 10 ? -2.209 9.894 -14.602 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 19 ATOM 41522 H HD2 . PRO A 1 10 ? -3.972 9.813 -12.341 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 19 ATOM 41523 H HD3 . PRO A 1 10 ? -4.396 10.243 -13.986 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 19 ATOM 41524 N N . LEU A 1 11 ? -3.373 4.907 -12.883 1.00 0.00 ? ? ? ? ? 11 LEU A N 19 ATOM 41525 C CA . LEU A 1 11 ? -3.168 3.939 -11.819 1.00 0.00 ? ? ? ? ? 11 LEU A CA 19 ATOM 41526 C C . LEU A 1 11 ? -2.068 2.959 -12.232 1.00 0.00 ? ? ? ? ? 11 LEU A C 19 ATOM 41527 O O . LEU A 1 11 ? -1.849 2.731 -13.421 1.00 0.00 ? ? ? ? ? 11 LEU A O 19 ATOM 41528 C CB . LEU A 1 11 ? -4.489 3.261 -11.450 1.00 0.00 ? ? ? ? ? 11 LEU A CB 19 ATOM 41529 C CG . LEU A 1 11 ? -4.487 2.449 -10.153 1.00 0.00 ? ? ? ? ? 11 LEU A CG 19 ATOM 41530 C CD1 . LEU A 1 11 ? -5.364 3.113 -9.089 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 19 ATOM 41531 C CD2 . LEU A 1 11 ? -4.900 0.999 -10.413 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 19 ATOM 41532 H H . LEU A 1 11 ? -3.411 4.521 -13.805 1.00 0.00 ? ? ? ? ? 11 LEU A H 19 ATOM 41533 H HA . LEU A 1 11 ? -2.830 4.487 -10.940 1.00 0.00 ? ? ? ? ? 11 LEU A HA 19 ATOM 41534 H HB2 . LEU A 1 11 ? -5.260 4.029 -11.373 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 19 ATOM 41535 H HB3 . LEU A 1 11 ? -4.777 2.601 -12.268 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 19 ATOM 41536 H HG . LEU A 1 11 ? -3.469 2.429 -9.764 1.00 0.00 ? ? ? ? ? 11 LEU A HG 19 ATOM 41537 H HD11 . LEU A 1 11 ? -5.253 2.581 -8.144 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 19 ATOM 41538 H HD12 . LEU A 1 11 ? -5.056 4.151 -8.960 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 19 ATOM 41539 H HD13 . LEU A 1 11 ? -6.406 3.080 -9.405 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 19 ATOM 41540 H HD21 . LEU A 1 11 ? -4.633 0.723 -11.434 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 19 ATOM 41541 H HD22 . LEU A 1 11 ? -4.383 0.343 -9.713 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 19 ATOM 41542 H HD23 . LEU A 1 11 ? -5.977 0.899 -10.279 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 19 ATOM 41543 N N . SER A 1 12 ? -1.406 2.405 -11.227 1.00 0.00 ? ? ? ? ? 12 SER A N 19 ATOM 41544 C CA . SER A 1 12 ? -0.334 1.455 -11.471 1.00 0.00 ? ? ? ? ? 12 SER A CA 19 ATOM 41545 C C . SER A 1 12 ? -0.205 0.496 -10.285 1.00 0.00 ? ? ? ? ? 12 SER A C 19 ATOM 41546 O O . SER A 1 12 ? -0.534 0.853 -9.155 1.00 0.00 ? ? ? ? ? 12 SER A O 19 ATOM 41547 C CB . SER A 1 12 ? 0.993 2.174 -11.719 1.00 0.00 ? ? ? ? ? 12 SER A CB 19 ATOM 41548 O OG . SER A 1 12 ? 0.983 2.906 -12.941 1.00 0.00 ? ? ? ? ? 12 SER A OG 19 ATOM 41549 H H . SER A 1 12 ? -1.591 2.596 -10.263 1.00 0.00 ? ? ? ? ? 12 SER A H 19 ATOM 41550 H HA . SER A 1 12 ? -0.628 0.914 -12.370 1.00 0.00 ? ? ? ? ? 12 SER A HA 19 ATOM 41551 H HB2 . SER A 1 12 ? 1.199 2.852 -10.892 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 19 ATOM 41552 H HB3 . SER A 1 12 ? 1.802 1.443 -11.741 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 19 ATOM 41553 H HG . SER A 1 12 ? 0.230 2.595 -13.521 1.00 0.00 ? ? ? ? ? 12 SER A HG 19 ATOM 41554 N N . VAL A 1 13 ? 0.274 -0.702 -10.584 1.00 0.00 ? ? ? ? ? 13 VAL A N 19 ATOM 41555 C CA . VAL A 1 13 ? 0.451 -1.715 -9.557 1.00 0.00 ? ? ? ? ? 13 VAL A CA 19 ATOM 41556 C C . VAL A 1 13 ? 1.839 -2.342 -9.698 1.00 0.00 ? ? ? ? ? 13 VAL A C 19 ATOM 41557 O O . VAL A 1 13 ? 2.186 -2.859 -10.760 1.00 0.00 ? ? ? ? ? 13 VAL A O 19 ATOM 41558 C CB . VAL A 1 13 ? -0.680 -2.742 -9.635 1.00 0.00 ? ? ? ? ? 13 VAL A CB 19 ATOM 41559 C CG1 . VAL A 1 13 ? -0.370 -3.965 -8.769 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 19 ATOM 41560 C CG2 . VAL A 1 13 ? -2.019 -2.115 -9.240 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 19 ATOM 41561 H H . VAL A 1 13 ? 0.540 -0.985 -11.506 1.00 0.00 ? ? ? ? ? 13 VAL A H 19 ATOM 41562 H HA . VAL A 1 13 ? 0.388 -1.216 -8.589 1.00 0.00 ? ? ? ? ? 13 VAL A HA 19 ATOM 41563 H HB . VAL A 1 13 ? -0.759 -3.075 -10.670 1.00 0.00 ? ? ? ? ? 13 VAL A HB 19 ATOM 41564 H HG11 . VAL A 1 13 ? -0.374 -4.861 -9.391 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 19 ATOM 41565 H HG12 . VAL A 1 13 ? 0.611 -3.846 -8.310 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 19 ATOM 41566 H HG13 . VAL A 1 13 ? -1.127 -4.060 -7.990 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 19 ATOM 41567 H HG21 . VAL A 1 13 ? -2.256 -1.303 -9.926 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 19 ATOM 41568 H HG22 . VAL A 1 13 ? -2.802 -2.871 -9.287 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 19 ATOM 41569 H HG23 . VAL A 1 13 ? -1.951 -1.725 -8.224 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 19 ATOM 41570 N N . PHE A 1 14 ? 2.597 -2.276 -8.613 1.00 0.00 ? ? ? ? ? 14 PHE A N 19 ATOM 41571 C CA . PHE A 1 14 ? 3.940 -2.831 -8.603 1.00 0.00 ? ? ? ? ? 14 PHE A CA 19 ATOM 41572 C C . PHE A 1 14 ? 3.901 -4.360 -8.559 1.00 0.00 ? ? ? ? ? 14 PHE A C 19 ATOM 41573 O O . PHE A 1 14 ? 3.786 -4.951 -7.486 1.00 0.00 ? ? ? ? ? 14 PHE A O 19 ATOM 41574 C CB . PHE A 1 14 ? 4.628 -2.313 -7.339 1.00 0.00 ? ? ? ? ? 14 PHE A CB 19 ATOM 41575 C CG . PHE A 1 14 ? 5.986 -2.961 -7.060 1.00 0.00 ? ? ? ? ? 14 PHE A CG 19 ATOM 41576 C CD1 . PHE A 1 14 ? 6.098 -3.919 -6.101 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 19 ATOM 41577 C CD2 . PHE A 1 14 ? 7.081 -2.580 -7.771 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 19 ATOM 41578 C CE1 . PHE A 1 14 ? 7.358 -4.520 -5.842 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 19 ATOM 41579 C CE2 . PHE A 1 14 ? 8.341 -3.181 -7.512 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 19 ATOM 41580 C CZ . PHE A 1 14 ? 8.453 -4.139 -6.553 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 19 ATOM 41581 H H . PHE A 1 14 ? 2.308 -1.854 -7.754 1.00 0.00 ? ? ? ? ? 14 PHE A H 19 ATOM 41582 H HA . PHE A 1 14 ? 4.430 -2.509 -9.522 1.00 0.00 ? ? ? ? ? 14 PHE A HA 19 ATOM 41583 H HB2 . PHE A 1 14 ? 4.763 -1.235 -7.426 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 19 ATOM 41584 H HB3 . PHE A 1 14 ? 3.973 -2.485 -6.485 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 19 ATOM 41585 H HD1 . PHE A 1 14 ? 5.221 -4.225 -5.531 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 19 ATOM 41586 H HD2 . PHE A 1 14 ? 6.991 -1.812 -8.540 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 19 ATOM 41587 H HE1 . PHE A 1 14 ? 7.448 -5.288 -5.073 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 19 ATOM 41588 H HE2 . PHE A 1 14 ? 9.218 -2.875 -8.083 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 19 ATOM 41589 H HZ . PHE A 1 14 ? 9.420 -4.600 -6.355 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 19 ATOM 41590 N N . LYS A 1 15 ? 3.998 -4.957 -9.738 1.00 0.00 ? ? ? ? ? 15 LYS A N 19 ATOM 41591 C CA . LYS A 1 15 ? 3.976 -6.406 -9.847 1.00 0.00 ? ? ? ? ? 15 LYS A CA 19 ATOM 41592 C C . LYS A 1 15 ? 5.191 -6.987 -9.122 1.00 0.00 ? ? ? ? ? 15 LYS A C 19 ATOM 41593 O O . LYS A 1 15 ? 6.324 -6.819 -9.569 1.00 0.00 ? ? ? ? ? 15 LYS A O 19 ATOM 41594 C CB . LYS A 1 15 ? 3.873 -6.831 -11.313 1.00 0.00 ? ? ? ? ? 15 LYS A CB 19 ATOM 41595 C CG . LYS A 1 15 ? 2.685 -6.153 -11.999 1.00 0.00 ? ? ? ? ? 15 LYS A CG 19 ATOM 41596 C CD . LYS A 1 15 ? 1.360 -6.724 -11.490 1.00 0.00 ? ? ? ? ? 15 LYS A CD 19 ATOM 41597 C CE . LYS A 1 15 ? 0.207 -5.753 -11.754 1.00 0.00 ? ? ? ? ? 15 LYS A CE 19 ATOM 41598 N NZ . LYS A 1 15 ? -0.205 -5.812 -13.174 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 19 ATOM 41599 H H . LYS A 1 15 ? 4.091 -4.469 -10.606 1.00 0.00 ? ? ? ? ? 15 LYS A H 19 ATOM 41600 H HA . LYS A 1 15 ? 3.074 -6.757 -9.345 1.00 0.00 ? ? ? ? ? 15 LYS A HA 19 ATOM 41601 H HB2 . LYS A 1 15 ? 4.794 -6.574 -11.836 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 19 ATOM 41602 H HB3 . LYS A 1 15 ? 3.764 -7.914 -11.374 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 19 ATOM 41603 H HG2 . LYS A 1 15 ? 2.718 -5.080 -11.813 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 19 ATOM 41604 H HG3 . LYS A 1 15 ? 2.755 -6.293 -13.077 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 19 ATOM 41605 H HD2 . LYS A 1 15 ? 1.157 -7.676 -11.980 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 19 ATOM 41606 H HD3 . LYS A 1 15 ? 1.433 -6.925 -10.421 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 19 ATOM 41607 H HE2 . LYS A 1 15 ? -0.639 -6.000 -11.113 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 19 ATOM 41608 H HE3 . LYS A 1 15 ? 0.513 -4.738 -11.500 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 19 ATOM 41609 H HZ1 . LYS A 1 15 ? 0.441 -6.380 -13.685 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 19 ATOM 41610 H HZ2 . LYS A 1 15 ? -1.121 -6.208 -13.239 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 19 ATOM 41611 H HZ3 . LYS A 1 15 ? -0.213 -4.889 -13.558 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 19 ATOM 41612 N N . GLY A 1 16 ? 4.914 -7.659 -8.014 1.00 0.00 ? ? ? ? ? 16 GLY A N 19 ATOM 41613 C CA . GLY A 1 16 ? 5.971 -8.265 -7.222 1.00 0.00 ? ? ? ? ? 16 GLY A CA 19 ATOM 41614 C C . GLY A 1 16 ? 6.156 -9.738 -7.592 1.00 0.00 ? ? ? ? ? 16 GLY A C 19 ATOM 41615 O O . GLY A 1 16 ? 5.241 -10.369 -8.119 1.00 0.00 ? ? ? ? ? 16 GLY A O 19 ATOM 41616 H H . GLY A 1 16 ? 3.990 -7.791 -7.656 1.00 0.00 ? ? ? ? ? 16 GLY A H 19 ATOM 41617 H HA2 . GLY A 1 16 ? 6.905 -7.727 -7.382 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 19 ATOM 41618 H HA3 . GLY A 1 16 ? 5.731 -8.180 -6.162 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 19 ATOM 41619 N N . PRO A 1 17 ? 7.377 -10.257 -7.293 1.00 0.00 ? ? ? ? ? 17 PRO A N 19 ATOM 41620 C CA . PRO A 1 17 ? 7.693 -11.644 -7.588 1.00 0.00 ? ? ? ? ? 17 PRO A CA 19 ATOM 41621 C C . PRO A 1 17 ? 7.011 -12.586 -6.593 1.00 0.00 ? ? ? ? ? 17 PRO A C 19 ATOM 41622 O O . PRO A 1 17 ? 6.923 -13.789 -6.832 1.00 0.00 ? ? ? ? ? 17 PRO A O 19 ATOM 41623 C CB . PRO A 1 17 ? 9.210 -11.721 -7.534 1.00 0.00 ? ? ? ? ? 17 PRO A CB 19 ATOM 41624 C CG . PRO A 1 17 ? 9.663 -10.495 -6.759 1.00 0.00 ? ? ? ? ? 17 PRO A CG 19 ATOM 41625 C CD . PRO A 1 17 ? 8.484 -9.540 -6.668 1.00 0.00 ? ? ? ? ? 17 PRO A CD 19 ATOM 41626 H HA . PRO A 1 17 ? 7.340 -11.897 -8.488 1.00 0.00 ? ? ? ? ? 17 PRO A HA 19 ATOM 41627 H HB2 . PRO A 1 17 ? 9.538 -12.637 -7.042 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 19 ATOM 41628 H HB3 . PRO A 1 17 ? 9.636 -11.729 -8.537 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 19 ATOM 41629 H HG2 . PRO A 1 17 ? 10.004 -10.777 -5.763 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 19 ATOM 41630 H HG3 . PRO A 1 17 ? 10.504 -10.016 -7.260 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 19 ATOM 41631 H HD2 . PRO A 1 17 ? 8.258 -9.287 -5.632 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 19 ATOM 41632 H HD3 . PRO A 1 17 ? 8.692 -8.603 -7.186 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 19 ATOM 41633 N N . LEU A 1 18 ? 6.546 -12.002 -5.498 1.00 0.00 ? ? ? ? ? 18 LEU A N 19 ATOM 41634 C CA . LEU A 1 18 ? 5.875 -12.774 -4.466 1.00 0.00 ? ? ? ? ? 18 LEU A CA 19 ATOM 41635 C C . LEU A 1 18 ? 4.491 -12.175 -4.206 1.00 0.00 ? ? ? ? ? 18 LEU A C 19 ATOM 41636 O O . LEU A 1 18 ? 3.477 -12.760 -4.585 1.00 0.00 ? ? ? ? ? 18 LEU A O 19 ATOM 41637 C CB . LEU A 1 18 ? 6.749 -12.868 -3.213 1.00 0.00 ? ? ? ? ? 18 LEU A CB 19 ATOM 41638 C CG . LEU A 1 18 ? 8.251 -13.029 -3.454 1.00 0.00 ? ? ? ? ? 18 LEU A CG 19 ATOM 41639 C CD1 . LEU A 1 18 ? 9.044 -12.763 -2.173 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 19 ATOM 41640 C CD2 . LEU A 1 18 ? 8.567 -14.403 -4.048 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 19 ATOM 41641 H H . LEU A 1 18 ? 6.622 -11.022 -5.311 1.00 0.00 ? ? ? ? ? 18 LEU A H 19 ATOM 41642 H HA . LEU A 1 18 ? 5.747 -13.787 -4.846 1.00 0.00 ? ? ? ? ? 18 LEU A HA 19 ATOM 41643 H HB2 . LEU A 1 18 ? 6.591 -11.969 -2.616 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 19 ATOM 41644 H HB3 . LEU A 1 18 ? 6.404 -13.712 -2.616 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 19 ATOM 41645 H HG . LEU A 1 18 ? 8.562 -12.283 -4.186 1.00 0.00 ? ? ? ? ? 18 LEU A HG 19 ATOM 41646 H HD11 . LEU A 1 18 ? 9.112 -13.682 -1.590 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 19 ATOM 41647 H HD12 . LEU A 1 18 ? 10.046 -12.421 -2.430 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 19 ATOM 41648 H HD13 . LEU A 1 18 ? 8.538 -11.997 -1.585 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 19 ATOM 41649 H HD21 . LEU A 1 18 ? 8.592 -15.147 -3.251 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 19 ATOM 41650 H HD22 . LEU A 1 18 ? 7.797 -14.672 -4.772 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 19 ATOM 41651 H HD23 . LEU A 1 18 ? 9.536 -14.371 -4.545 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 19 ATOM 41652 N N . LEU A 1 19 ? 4.493 -11.017 -3.563 1.00 0.00 ? ? ? ? ? 19 LEU A N 19 ATOM 41653 C CA . LEU A 1 19 ? 3.251 -10.333 -3.249 1.00 0.00 ? ? ? ? ? 19 LEU A CA 19 ATOM 41654 C C . LEU A 1 19 ? 3.173 -9.032 -4.050 1.00 0.00 ? ? ? ? ? 19 LEU A C 19 ATOM 41655 O O . LEU A 1 19 ? 4.143 -8.279 -4.114 1.00 0.00 ? ? ? ? ? 19 LEU A O 19 ATOM 41656 C CB . LEU A 1 19 ? 3.116 -10.133 -1.738 1.00 0.00 ? ? ? ? ? 19 LEU A CB 19 ATOM 41657 C CG . LEU A 1 19 ? 1.702 -10.261 -1.168 1.00 0.00 ? ? ? ? ? 19 LEU A CG 19 ATOM 41658 C CD1 . LEU A 1 19 ? 0.656 -9.815 -2.191 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 19 ATOM 41659 C CD2 . LEU A 1 19 ? 1.441 -11.681 -0.662 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 19 ATOM 41660 H H . LEU A 1 19 ? 5.323 -10.548 -3.259 1.00 0.00 ? ? ? ? ? 19 LEU A H 19 ATOM 41661 H HA . LEU A 1 19 ? 2.433 -10.981 -3.562 1.00 0.00 ? ? ? ? ? 19 LEU A HA 19 ATOM 41662 H HB2 . LEU A 1 19 ? 3.756 -10.860 -1.237 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 19 ATOM 41663 H HB3 . LEU A 1 19 ? 3.500 -9.144 -1.487 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 19 ATOM 41664 H HG . LEU A 1 19 ? 1.618 -9.593 -0.310 1.00 0.00 ? ? ? ? ? 19 LEU A HG 19 ATOM 41665 H HD11 . LEU A 1 19 ? 0.591 -10.554 -2.990 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 19 ATOM 41666 H HD12 . LEU A 1 19 ? -0.314 -9.721 -1.702 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 19 ATOM 41667 H HD13 . LEU A 1 19 ? 0.946 -8.851 -2.611 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 19 ATOM 41668 H HD21 . LEU A 1 19 ? 1.983 -12.393 -1.284 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 19 ATOM 41669 H HD22 . LEU A 1 19 ? 1.780 -11.767 0.370 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 19 ATOM 41670 H HD23 . LEU A 1 19 ? 0.373 -11.894 -0.713 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 19 ATOM 41671 N N . HIS A 1 20 ? 2.009 -8.808 -4.642 1.00 0.00 ? ? ? ? ? 20 HIS A N 19 ATOM 41672 C CA . HIS A 1 20 ? 1.792 -7.611 -5.437 1.00 0.00 ? ? ? ? ? 20 HIS A CA 19 ATOM 41673 C C . HIS A 1 20 ? 1.463 -6.435 -4.515 1.00 0.00 ? ? ? ? ? 20 HIS A C 19 ATOM 41674 O O . HIS A 1 20 ? 1.012 -6.633 -3.388 1.00 0.00 ? ? ? ? ? 20 HIS A O 19 ATOM 41675 C CB . HIS A 1 20 ? 0.716 -7.851 -6.498 1.00 0.00 ? ? ? ? ? 20 HIS A CB 19 ATOM 41676 C CG . HIS A 1 20 ? 1.225 -8.534 -7.745 1.00 0.00 ? ? ? ? ? 20 HIS A CG 19 ATOM 41677 N ND1 . HIS A 1 20 ? 0.563 -8.469 -8.959 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 19 ATOM 41678 C CD2 . HIS A 1 20 ? 2.337 -9.295 -7.954 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 19 ATOM 41679 C CE1 . HIS A 1 20 ? 1.254 -9.163 -9.850 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 19 ATOM 41680 N NE2 . HIS A 1 20 ? 2.353 -9.675 -9.225 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 19 ATOM 41681 H H . HIS A 1 20 ? 1.225 -9.426 -4.586 1.00 0.00 ? ? ? ? ? 20 HIS A H 19 ATOM 41682 H HA . HIS A 1 20 ? 2.729 -7.405 -5.955 1.00 0.00 ? ? ? ? ? 20 HIS A HA 19 ATOM 41683 H HB2 . HIS A 1 20 ? -0.080 -8.456 -6.064 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 19 ATOM 41684 H HB3 . HIS A 1 20 ? 0.273 -6.894 -6.775 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 19 ATOM 41685 H HD1 . HIS A 1 20 ? -0.292 -7.980 -9.134 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 19 ATOM 41686 H HD2 . HIS A 1 20 ? 3.086 -9.548 -7.203 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 19 ATOM 41687 H HE1 . HIS A 1 20 ? 0.991 -9.302 -10.899 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 19 ATOM 41688 N N . ILE A 1 21 ? 1.702 -5.237 -5.029 1.00 0.00 ? ? ? ? ? 21 ILE A N 19 ATOM 41689 C CA . ILE A 1 21 ? 1.437 -4.030 -4.266 1.00 0.00 ? ? ? ? ? 21 ILE A CA 19 ATOM 41690 C C . ILE A 1 21 ? 0.502 -3.120 -5.066 1.00 0.00 ? ? ? ? ? 21 ILE A C 19 ATOM 41691 O O . ILE A 1 21 ? 0.647 -2.990 -6.281 1.00 0.00 ? ? ? ? ? 21 ILE A O 19 ATOM 41692 C CB . ILE A 1 21 ? 2.748 -3.356 -3.856 1.00 0.00 ? ? ? ? ? 21 ILE A CB 19 ATOM 41693 C CG1 . ILE A 1 21 ? 3.778 -4.392 -3.401 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 19 ATOM 41694 C CG2 . ILE A 1 21 ? 2.505 -2.284 -2.792 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 19 ATOM 41695 C CD1 . ILE A 1 21 ? 3.627 -4.697 -1.909 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 19 ATOM 41696 H H . ILE A 1 21 ? 2.069 -5.085 -5.946 1.00 0.00 ? ? ? ? ? 21 ILE A H 19 ATOM 41697 H HA . ILE A 1 21 ? 0.927 -4.327 -3.349 1.00 0.00 ? ? ? ? ? 21 ILE A HA 19 ATOM 41698 H HB . ILE A 1 21 ? 3.161 -2.853 -4.730 1.00 0.00 ? ? ? ? ? 21 ILE A HB 19 ATOM 41699 H HG12 . ILE A 1 21 ? 3.655 -5.309 -3.977 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 19 ATOM 41700 H HG13 . ILE A 1 21 ? 4.783 -4.022 -3.600 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 19 ATOM 41701 H HG21 . ILE A 1 21 ? 2.096 -1.390 -3.263 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 19 ATOM 41702 H HG22 . ILE A 1 21 ? 1.797 -2.660 -2.052 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 19 ATOM 41703 H HG23 . ILE A 1 21 ? 3.447 -2.038 -2.302 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 19 ATOM 41704 H HD11 . ILE A 1 21 ? 4.420 -5.375 -1.595 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 19 ATOM 41705 H HD12 . ILE A 1 21 ? 3.695 -3.769 -1.340 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 19 ATOM 41706 H HD13 . ILE A 1 21 ? 2.658 -5.163 -1.730 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 19 ATOM 41707 N N . SER A 1 22 ? -0.436 -2.515 -4.353 1.00 0.00 ? ? ? ? ? 22 SER A N 19 ATOM 41708 C CA . SER A 1 22 ? -1.394 -1.622 -4.982 1.00 0.00 ? ? ? ? ? 22 SER A CA 19 ATOM 41709 C C . SER A 1 22 ? -1.874 -0.575 -3.974 1.00 0.00 ? ? ? ? ? 22 SER A C 19 ATOM 41710 O O . SER A 1 22 ? -2.332 -0.920 -2.886 1.00 0.00 ? ? ? ? ? 22 SER A O 19 ATOM 41711 C CB . SER A 1 22 ? -2.585 -2.400 -5.546 1.00 0.00 ? ? ? ? ? 22 SER A CB 19 ATOM 41712 O OG . SER A 1 22 ? -3.299 -1.648 -6.524 1.00 0.00 ? ? ? ? ? 22 SER A OG 19 ATOM 41713 H H . SER A 1 22 ? -0.548 -2.626 -3.366 1.00 0.00 ? ? ? ? ? 22 SER A H 19 ATOM 41714 H HA . SER A 1 22 ? -0.852 -1.146 -5.799 1.00 0.00 ? ? ? ? ? 22 SER A HA 19 ATOM 41715 H HB2 . SER A 1 22 ? -2.232 -3.330 -5.991 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 19 ATOM 41716 H HB3 . SER A 1 22 ? -3.259 -2.671 -4.734 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 19 ATOM 41717 H HG . SER A 1 22 ? -4.031 -2.205 -6.915 1.00 0.00 ? ? ? ? ? 22 SER A HG 19 ATOM 41718 N N . PRO A 1 23 ? -1.749 0.716 -4.383 1.00 0.00 ? ? ? ? ? 23 PRO A N 19 ATOM 41719 C CA . PRO A 1 23 ? -1.195 1.038 -5.687 1.00 0.00 ? ? ? ? ? 23 PRO A CA 19 ATOM 41720 C C . PRO A 1 23 ? 0.323 0.850 -5.700 1.00 0.00 ? ? ? ? ? 23 PRO A C 19 ATOM 41721 O O . PRO A 1 23 ? 0.908 0.425 -4.705 1.00 0.00 ? ? ? ? ? 23 PRO A O 19 ATOM 41722 C CB . PRO A 1 23 ? -1.618 2.474 -5.950 1.00 0.00 ? ? ? ? ? 23 PRO A CB 19 ATOM 41723 C CG . PRO A 1 23 ? -1.991 3.054 -4.595 1.00 0.00 ? ? ? ? ? 23 PRO A CG 19 ATOM 41724 C CD . PRO A 1 23 ? -2.129 1.899 -3.616 1.00 0.00 ? ? ? ? ? 23 PRO A CD 19 ATOM 41725 H HA . PRO A 1 23 ? -1.554 0.413 -6.380 1.00 0.00 ? ? ? ? ? 23 PRO A HA 19 ATOM 41726 H HB2 . PRO A 1 23 ? -0.809 3.042 -6.408 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 19 ATOM 41727 H HB3 . PRO A 1 23 ? -2.463 2.512 -6.637 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 19 ATOM 41728 H HG2 . PRO A 1 23 ? -1.227 3.753 -4.256 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 19 ATOM 41729 H HG3 . PRO A 1 23 ? -2.926 3.610 -4.663 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 19 ATOM 41730 H HD2 . PRO A 1 23 ? -1.481 2.035 -2.750 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 19 ATOM 41731 H HD3 . PRO A 1 23 ? -3.149 1.817 -3.241 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 19 ATOM 41732 N N . ALA A 1 24 ? 0.918 1.176 -6.838 1.00 0.00 ? ? ? ? ? 24 ALA A N 19 ATOM 41733 C CA . ALA A 1 24 ? 2.357 1.049 -6.994 1.00 0.00 ? ? ? ? ? 24 ALA A CA 19 ATOM 41734 C C . ALA A 1 24 ? 3.058 1.920 -5.949 1.00 0.00 ? ? ? ? ? 24 ALA A C 19 ATOM 41735 O O . ALA A 1 24 ? 3.202 1.518 -4.796 1.00 0.00 ? ? ? ? ? 24 ALA A O 19 ATOM 41736 C CB . ALA A 1 24 ? 2.751 1.423 -8.424 1.00 0.00 ? ? ? ? ? 24 ALA A CB 19 ATOM 41737 H H . ALA A 1 24 ? 0.435 1.522 -7.643 1.00 0.00 ? ? ? ? ? 24 ALA A H 19 ATOM 41738 H HA . ALA A 1 24 ? 2.619 0.005 -6.819 1.00 0.00 ? ? ? ? ? 24 ALA A HA 19 ATOM 41739 H HB1 . ALA A 1 24 ? 2.054 2.166 -8.810 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 19 ATOM 41740 H HB2 . ALA A 1 24 ? 3.760 1.835 -8.427 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 19 ATOM 41741 H HB3 . ALA A 1 24 ? 2.720 0.534 -9.054 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 19 ATOM 41742 N N . GLU A 1 25 ? 3.475 3.098 -6.391 1.00 0.00 ? ? ? ? ? 25 GLU A N 19 ATOM 41743 C CA . GLU A 1 25 ? 4.157 4.029 -5.509 1.00 0.00 ? ? ? ? ? 25 GLU A CA 19 ATOM 41744 C C . GLU A 1 25 ? 3.468 5.395 -5.543 1.00 0.00 ? ? ? ? ? 25 GLU A C 19 ATOM 41745 O O . GLU A 1 25 ? 4.094 6.402 -5.870 1.00 0.00 ? ? ? ? ? 25 GLU A O 19 ATOM 41746 C CB . GLU A 1 25 ? 5.636 4.152 -5.879 1.00 0.00 ? ? ? ? ? 25 GLU A CB 19 ATOM 41747 C CG . GLU A 1 25 ? 5.853 3.880 -7.369 1.00 0.00 ? ? ? ? ? 25 GLU A CG 19 ATOM 41748 C CD . GLU A 1 25 ? 7.327 4.041 -7.747 1.00 0.00 ? ? ? ? ? 25 GLU A CD 19 ATOM 41749 O OE1 . GLU A 1 25 ? 7.674 5.144 -8.220 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 19 ATOM 41750 O OE2 . GLU A 1 25 ? 8.072 3.056 -7.555 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 19 ATOM 41751 H H . GLU A 1 25 ? 3.353 3.417 -7.331 1.00 0.00 ? ? ? ? ? 25 GLU A H 19 ATOM 41752 H HA . GLU A 1 25 ? 4.073 3.597 -4.511 1.00 0.00 ? ? ? ? ? 25 GLU A HA 19 ATOM 41753 H HB2 . GLU A 1 25 ? 5.995 5.151 -5.632 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 19 ATOM 41754 H HB3 . GLU A 1 25 ? 6.222 3.448 -5.289 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 19 ATOM 41755 H HG2 . GLU A 1 25 ? 5.520 2.870 -7.610 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 19 ATOM 41756 H HG3 . GLU A 1 25 ? 5.245 4.566 -7.960 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 19 ATOM 41757 N N . GLU A 1 26 ? 2.187 5.385 -5.202 1.00 0.00 ? ? ? ? ? 26 GLU A N 19 ATOM 41758 C CA . GLU A 1 26 ? 1.407 6.610 -5.190 1.00 0.00 ? ? ? ? ? 26 GLU A CA 19 ATOM 41759 C C . GLU A 1 26 ? 0.122 6.413 -4.383 1.00 0.00 ? ? ? ? ? 26 GLU A C 19 ATOM 41760 O O . GLU A 1 26 ? -0.826 5.791 -4.859 1.00 0.00 ? ? ? ? ? 26 GLU A O 19 ATOM 41761 C CB . GLU A 1 26 ? 1.093 7.074 -6.614 1.00 0.00 ? ? ? ? ? 26 GLU A CB 19 ATOM 41762 C CG . GLU A 1 26 ? 0.226 6.048 -7.347 1.00 0.00 ? ? ? ? ? 26 GLU A CG 19 ATOM 41763 C CD . GLU A 1 26 ? -1.170 6.609 -7.625 1.00 0.00 ? ? ? ? ? 26 GLU A CD 19 ATOM 41764 O OE1 . GLU A 1 26 ? -2.141 5.863 -7.377 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 19 ATOM 41765 O OE2 . GLU A 1 26 ? -1.234 7.772 -8.080 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 19 ATOM 41766 H H . GLU A 1 26 ? 1.686 4.561 -4.938 1.00 0.00 ? ? ? ? ? 26 GLU A H 19 ATOM 41767 H HA . GLU A 1 26 ? 2.040 7.352 -4.704 1.00 0.00 ? ? ? ? ? 26 GLU A HA 19 ATOM 41768 H HB2 . GLU A 1 26 ? 0.578 8.034 -6.582 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 19 ATOM 41769 H HB3 . GLU A 1 26 ? 2.022 7.229 -7.163 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 19 ATOM 41770 H HG2 . GLU A 1 26 ? 0.703 5.769 -8.286 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 19 ATOM 41771 H HG3 . GLU A 1 26 ? 0.145 5.141 -6.748 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 19 ATOM 41772 N N . LEU A 1 27 ? 0.132 6.954 -3.173 1.00 0.00 ? ? ? ? ? 27 LEU A N 19 ATOM 41773 C CA . LEU A 1 27 ? -1.020 6.846 -2.295 1.00 0.00 ? ? ? ? ? 27 LEU A CA 19 ATOM 41774 C C . LEU A 1 27 ? -1.998 7.982 -2.601 1.00 0.00 ? ? ? ? ? 27 LEU A C 19 ATOM 41775 O O . LEU A 1 27 ? -1.582 9.094 -2.923 1.00 0.00 ? ? ? ? ? 27 LEU A O 19 ATOM 41776 C CB . LEU A 1 27 ? -0.575 6.794 -0.832 1.00 0.00 ? ? ? ? ? 27 LEU A CB 19 ATOM 41777 C CG . LEU A 1 27 ? -0.758 5.451 -0.122 1.00 0.00 ? ? ? ? ? 27 LEU A CG 19 ATOM 41778 C CD1 . LEU A 1 27 ? -2.003 4.725 -0.635 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 19 ATOM 41779 C CD2 . LEU A 1 27 ? 0.500 4.590 -0.247 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 19 ATOM 41780 H H . LEU A 1 27 ? 0.908 7.458 -2.793 1.00 0.00 ? ? ? ? ? 27 LEU A H 19 ATOM 41781 H HA . LEU A 1 27 ? -1.511 5.898 -2.516 1.00 0.00 ? ? ? ? ? 27 LEU A HA 19 ATOM 41782 H HB2 . LEU A 1 27 ? 0.479 7.068 -0.783 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 19 ATOM 41783 H HB3 . LEU A 1 27 ? -1.128 7.554 -0.278 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 19 ATOM 41784 H HG . LEU A 1 27 ? -0.912 5.644 0.940 1.00 0.00 ? ? ? ? ? 27 LEU A HG 19 ATOM 41785 H HD11 . LEU A 1 27 ? -2.753 5.457 -0.934 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 19 ATOM 41786 H HD12 . LEU A 1 27 ? -1.736 4.108 -1.493 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 19 ATOM 41787 H HD13 . LEU A 1 27 ? -2.407 4.093 0.156 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 19 ATOM 41788 H HD21 . LEU A 1 27 ? 1.038 4.862 -1.155 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 19 ATOM 41789 H HD22 . LEU A 1 27 ? 1.141 4.756 0.619 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 19 ATOM 41790 H HD23 . LEU A 1 27 ? 0.217 3.538 -0.293 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 19 ATOM 41791 N N . TYR A 1 28 ? -3.279 7.663 -2.490 1.00 0.00 ? ? ? ? ? 28 TYR A N 19 ATOM 41792 C CA . TYR A 1 28 ? -4.319 8.643 -2.750 1.00 0.00 ? ? ? ? ? 28 TYR A CA 19 ATOM 41793 C C . TYR A 1 28 ? -5.364 8.645 -1.632 1.00 0.00 ? ? ? ? ? 28 TYR A C 19 ATOM 41794 O O . TYR A 1 28 ? -6.329 7.884 -1.679 1.00 0.00 ? ? ? ? ? 28 TYR A O 19 ATOM 41795 C CB . TYR A 1 28 ? -4.988 8.211 -4.057 1.00 0.00 ? ? ? ? ? 28 TYR A CB 19 ATOM 41796 C CG . TYR A 1 28 ? -4.599 9.062 -5.267 1.00 0.00 ? ? ? ? ? 28 TYR A CG 19 ATOM 41797 C CD1 . TYR A 1 28 ? -4.104 8.457 -6.405 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 19 ATOM 41798 C CD2 . TYR A 1 28 ? -4.743 10.433 -5.221 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 19 ATOM 41799 C CE1 . TYR A 1 28 ? -3.738 9.258 -7.544 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 19 ATOM 41800 C CE2 . TYR A 1 28 ? -4.376 11.234 -6.360 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 19 ATOM 41801 C CZ . TYR A 1 28 ? -3.892 10.607 -7.465 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 19 ATOM 41802 O OH . TYR A 1 28 ? -3.546 11.364 -8.541 1.00 0.00 ? ? ? ? ? 28 TYR A OH 19 ATOM 41803 H H . TYR A 1 28 ? -3.609 6.756 -2.227 1.00 0.00 ? ? ? ? ? 28 TYR A H 19 ATOM 41804 H HA . TYR A 1 28 ? -3.851 9.626 -2.801 1.00 0.00 ? ? ? ? ? 28 TYR A HA 19 ATOM 41805 H HB2 . TYR A 1 28 ? -4.730 7.171 -4.258 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 19 ATOM 41806 H HB3 . TYR A 1 28 ? -6.070 8.251 -3.930 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 19 ATOM 41807 H HD1 . TYR A 1 28 ? -3.991 7.374 -6.441 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 19 ATOM 41808 H HD2 . TYR A 1 28 ? -5.134 10.911 -4.322 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 19 ATOM 41809 H HE1 . TYR A 1 28 ? -3.346 8.794 -8.449 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 19 ATOM 41810 H HE2 . TYR A 1 28 ? -4.485 12.319 -6.337 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 19 ATOM 41811 H HH . TYR A 1 28 ? -2.565 11.282 -8.716 1.00 0.00 ? ? ? ? ? 28 TYR A HH 19 ATOM 41812 N N . PHE A 1 29 ? -5.135 9.508 -0.654 1.00 0.00 ? ? ? ? ? 29 PHE A N 19 ATOM 41813 C CA . PHE A 1 29 ? -6.044 9.619 0.474 1.00 0.00 ? ? ? ? ? 29 PHE A CA 19 ATOM 41814 C C . PHE A 1 29 ? -7.232 10.522 0.135 1.00 0.00 ? ? ? ? ? 29 PHE A C 19 ATOM 41815 O O . PHE A 1 29 ? -7.126 11.746 0.205 1.00 0.00 ? ? ? ? ? 29 PHE A O 19 ATOM 41816 C CB . PHE A 1 29 ? -5.255 10.246 1.625 1.00 0.00 ? ? ? ? ? 29 PHE A CB 19 ATOM 41817 C CG . PHE A 1 29 ? -4.128 9.361 2.161 1.00 0.00 ? ? ? ? ? 29 PHE A CG 19 ATOM 41818 C CD1 . PHE A 1 29 ? -4.360 8.522 3.207 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 19 ATOM 41819 C CD2 . PHE A 1 29 ? -2.894 9.412 1.592 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 19 ATOM 41820 C CE1 . PHE A 1 29 ? -3.314 7.701 3.704 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 19 ATOM 41821 C CE2 . PHE A 1 29 ? -1.848 8.591 2.090 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 19 ATOM 41822 C CZ . PHE A 1 29 ? -2.080 7.752 3.135 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 19 ATOM 41823 H H . PHE A 1 29 ? -4.348 10.124 -0.624 1.00 0.00 ? ? ? ? ? 29 PHE A H 19 ATOM 41824 H HA . PHE A 1 29 ? -6.406 8.616 0.698 1.00 0.00 ? ? ? ? ? 29 PHE A HA 19 ATOM 41825 H HB2 . PHE A 1 29 ? -4.831 11.192 1.289 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 19 ATOM 41826 H HB3 . PHE A 1 29 ? -5.941 10.476 2.440 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 19 ATOM 41827 H HD1 . PHE A 1 29 ? -5.350 8.481 3.662 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 19 ATOM 41828 H HD2 . PHE A 1 29 ? -2.707 10.084 0.755 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 19 ATOM 41829 H HE1 . PHE A 1 29 ? -3.501 7.029 4.542 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 19 ATOM 41830 H HE2 . PHE A 1 29 ? -0.858 8.632 1.634 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 19 ATOM 41831 H HZ . PHE A 1 29 ? -1.277 7.122 3.517 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 19 ATOM 41832 N N . GLY A 1 30 ? -8.335 9.884 -0.226 1.00 0.00 ? ? ? ? ? 30 GLY A N 19 ATOM 41833 C CA . GLY A 1 30 ? -9.541 10.615 -0.577 1.00 0.00 ? ? ? ? ? 30 GLY A CA 19 ATOM 41834 C C . GLY A 1 30 ? -9.296 11.537 -1.773 1.00 0.00 ? ? ? ? ? 30 GLY A C 19 ATOM 41835 O O . GLY A 1 30 ? -8.379 12.357 -1.751 1.00 0.00 ? ? ? ? ? 30 GLY A O 19 ATOM 41836 H H . GLY A 1 30 ? -8.413 8.889 -0.281 1.00 0.00 ? ? ? ? ? 30 GLY A H 19 ATOM 41837 H HA2 . GLY A 1 30 ? -10.341 9.912 -0.813 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 19 ATOM 41838 H HA3 . GLY A 1 30 ? -9.876 11.203 0.278 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 19 ATOM 41839 N N . SER A 1 31 ? -10.131 11.372 -2.788 1.00 0.00 ? ? ? ? ? 31 SER A N 19 ATOM 41840 C CA . SER A 1 31 ? -10.016 12.180 -3.990 1.00 0.00 ? ? ? ? ? 31 SER A CA 19 ATOM 41841 C C . SER A 1 31 ? -11.294 12.996 -4.197 1.00 0.00 ? ? ? ? ? 31 SER A C 19 ATOM 41842 O O . SER A 1 31 ? -12.398 12.462 -4.101 1.00 0.00 ? ? ? ? ? 31 SER A O 19 ATOM 41843 C CB . SER A 1 31 ? -9.741 11.307 -5.216 1.00 0.00 ? ? ? ? ? 31 SER A CB 19 ATOM 41844 O OG . SER A 1 31 ? -9.343 12.081 -6.345 1.00 0.00 ? ? ? ? ? 31 SER A OG 19 ATOM 41845 H H . SER A 1 31 ? -10.874 10.703 -2.798 1.00 0.00 ? ? ? ? ? 31 SER A H 19 ATOM 41846 H HA . SER A 1 31 ? -9.166 12.839 -3.815 1.00 0.00 ? ? ? ? ? 31 SER A HA 19 ATOM 41847 H HB2 . SER A 1 31 ? -8.959 10.585 -4.978 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 19 ATOM 41848 H HB3 . SER A 1 31 ? -10.636 10.737 -5.464 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 19 ATOM 41849 H HG . SER A 1 31 ? -8.423 12.445 -6.203 1.00 0.00 ? ? ? ? ? 31 SER A HG 19 ATOM 41850 N N . ILE A 1 32 ? -11.101 14.277 -4.476 1.00 0.00 ? ? ? ? ? 32 ILE A N 19 ATOM 41851 C CA . ILE A 1 32 ? -12.224 15.172 -4.697 1.00 0.00 ? ? ? ? ? 32 ILE A CA 19 ATOM 41852 C C . ILE A 1 32 ? -13.008 15.330 -3.393 1.00 0.00 ? ? ? ? ? 32 ILE A C 19 ATOM 41853 O O . ILE A 1 32 ? -12.930 16.369 -2.739 1.00 0.00 ? ? ? ? ? 32 ILE A O 19 ATOM 41854 C CB . ILE A 1 32 ? -13.075 14.684 -5.871 1.00 0.00 ? ? ? ? ? 32 ILE A CB 19 ATOM 41855 C CG1 . ILE A 1 32 ? -12.235 14.562 -7.144 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 19 ATOM 41856 C CG2 . ILE A 1 32 ? -14.296 15.584 -6.074 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 19 ATOM 41857 C CD1 . ILE A 1 32 ? -11.907 15.941 -7.719 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 19 ATOM 41858 H H . ILE A 1 32 ? -10.200 14.703 -4.552 1.00 0.00 ? ? ? ? ? 32 ILE A H 19 ATOM 41859 H HA . ILE A 1 32 ? -11.817 16.144 -4.976 1.00 0.00 ? ? ? ? ? 32 ILE A HA 19 ATOM 41860 H HB . ILE A 1 32 ? -13.446 13.687 -5.633 1.00 0.00 ? ? ? ? ? 32 ILE A HB 19 ATOM 41861 H HG12 . ILE A 1 32 ? -11.312 14.026 -6.924 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 19 ATOM 41862 H HG13 . ILE A 1 32 ? -12.776 13.974 -7.886 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 19 ATOM 41863 H HG21 . ILE A 1 32 ? -14.301 15.964 -7.096 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 19 ATOM 41864 H HG22 . ILE A 1 32 ? -15.205 15.009 -5.896 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 19 ATOM 41865 H HG23 . ILE A 1 32 ? -14.252 16.419 -5.376 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 19 ATOM 41866 H HD11 . ILE A 1 32 ? -12.443 16.080 -8.657 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 19 ATOM 41867 H HD12 . ILE A 1 32 ? -12.209 16.711 -7.010 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 19 ATOM 41868 H HD13 . ILE A 1 32 ? -10.834 16.013 -7.899 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 19 ATOM 41869 N N . GLU A 1 33 ? -13.747 14.284 -3.053 1.00 0.00 ? ? ? ? ? 33 GLU A N 19 ATOM 41870 C CA . GLU A 1 33 ? -14.545 14.294 -1.839 1.00 0.00 ? ? ? ? ? 33 GLU A CA 19 ATOM 41871 C C . GLU A 1 33 ? -15.189 12.925 -1.615 1.00 0.00 ? ? ? ? ? 33 GLU A C 19 ATOM 41872 O O . GLU A 1 33 ? -16.262 12.645 -2.147 1.00 0.00 ? ? ? ? ? 33 GLU A O 19 ATOM 41873 C CB . GLU A 1 33 ? -15.604 15.397 -1.888 1.00 0.00 ? ? ? ? ? 33 GLU A CB 19 ATOM 41874 C CG . GLU A 1 33 ? -15.303 16.493 -0.863 1.00 0.00 ? ? ? ? ? 33 GLU A CG 19 ATOM 41875 C CD . GLU A 1 33 ? -15.943 16.170 0.489 1.00 0.00 ? ? ? ? ? 33 GLU A CD 19 ATOM 41876 O OE1 . GLU A 1 33 ? -15.636 15.079 1.016 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 19 ATOM 41877 O OE2 . GLU A 1 33 ? -16.723 17.023 0.965 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 19 ATOM 41878 H H . GLU A 1 33 ? -13.806 13.443 -3.590 1.00 0.00 ? ? ? ? ? 33 GLU A H 19 ATOM 41879 H HA . GLU A 1 33 ? -13.843 14.509 -1.033 1.00 0.00 ? ? ? ? ? 33 GLU A HA 19 ATOM 41880 H HB2 . GLU A 1 33 ? -15.639 15.829 -2.888 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 19 ATOM 41881 H HB3 . GLU A 1 33 ? -16.588 14.970 -1.691 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 19 ATOM 41882 H HG2 . GLU A 1 33 ? -14.225 16.597 -0.744 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 19 ATOM 41883 H HG3 . GLU A 1 33 ? -15.678 17.449 -1.228 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 19 ATOM 41884 N N . SER A 1 34 ? -14.507 12.106 -0.828 1.00 0.00 ? ? ? ? ? 34 SER A N 19 ATOM 41885 C CA . SER A 1 34 ? -14.999 10.773 -0.527 1.00 0.00 ? ? ? ? ? 34 SER A CA 19 ATOM 41886 C C . SER A 1 34 ? -15.015 10.549 0.986 1.00 0.00 ? ? ? ? ? 34 SER A C 19 ATOM 41887 O O . SER A 1 34 ? -14.832 9.426 1.453 1.00 0.00 ? ? ? ? ? 34 SER A O 19 ATOM 41888 C CB . SER A 1 34 ? -14.146 9.704 -1.213 1.00 0.00 ? ? ? ? ? 34 SER A CB 19 ATOM 41889 O OG . SER A 1 34 ? -14.417 9.619 -2.610 1.00 0.00 ? ? ? ? ? 34 SER A OG 19 ATOM 41890 H H . SER A 1 34 ? -13.634 12.341 -0.399 1.00 0.00 ? ? ? ? ? 34 SER A H 19 ATOM 41891 H HA . SER A 1 34 ? -16.012 10.742 -0.929 1.00 0.00 ? ? ? ? ? 34 SER A HA 19 ATOM 41892 H HB2 . SER A 1 34 ? -13.090 9.930 -1.062 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 19 ATOM 41893 H HB3 . SER A 1 34 ? -14.334 8.736 -0.748 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 19 ATOM 41894 H HG . SER A 1 34 ? -13.586 9.811 -3.132 1.00 0.00 ? ? ? ? ? 34 SER A HG 19 ATOM 41895 N N . GLY A 1 35 ? -15.234 11.636 1.711 1.00 0.00 ? ? ? ? ? 35 GLY A N 19 ATOM 41896 C CA . GLY A 1 35 ? -15.276 11.573 3.162 1.00 0.00 ? ? ? ? ? 35 GLY A CA 19 ATOM 41897 C C . GLY A 1 35 ? -13.948 11.066 3.727 1.00 0.00 ? ? ? ? ? 35 GLY A C 19 ATOM 41898 O O . GLY A 1 35 ? -12.924 11.737 3.613 1.00 0.00 ? ? ? ? ? 35 GLY A O 19 ATOM 41899 H H . GLY A 1 35 ? -15.381 12.546 1.323 1.00 0.00 ? ? ? ? ? 35 GLY A H 19 ATOM 41900 H HA2 . GLY A 1 35 ? -15.494 12.561 3.566 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 19 ATOM 41901 H HA3 . GLY A 1 35 ? -16.085 10.914 3.477 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 19 ATOM 41902 N N . GLU A 1 36 ? -14.008 9.884 4.324 1.00 0.00 ? ? ? ? ? 36 GLU A N 19 ATOM 41903 C CA . GLU A 1 36 ? -12.823 9.279 4.907 1.00 0.00 ? ? ? ? ? 36 GLU A CA 19 ATOM 41904 C C . GLU A 1 36 ? -11.644 9.377 3.936 1.00 0.00 ? ? ? ? ? 36 GLU A C 19 ATOM 41905 O O . GLU A 1 36 ? -11.675 8.789 2.856 1.00 0.00 ? ? ? ? ? 36 GLU A O 19 ATOM 41906 C CB . GLU A 1 36 ? -13.088 7.826 5.303 1.00 0.00 ? ? ? ? ? 36 GLU A CB 19 ATOM 41907 C CG . GLU A 1 36 ? -13.474 6.986 4.084 1.00 0.00 ? ? ? ? ? 36 GLU A CG 19 ATOM 41908 C CD . GLU A 1 36 ? -14.378 5.819 4.486 1.00 0.00 ? ? ? ? ? 36 GLU A CD 19 ATOM 41909 O OE1 . GLU A 1 36 ? -14.212 4.738 3.880 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 19 ATOM 41910 O OE2 . GLU A 1 36 ? -15.214 6.034 5.389 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 19 ATOM 41911 H H . GLU A 1 36 ? -14.845 9.345 4.412 1.00 0.00 ? ? ? ? ? 36 GLU A H 19 ATOM 41912 H HA . GLU A 1 36 ? -12.612 9.861 5.804 1.00 0.00 ? ? ? ? ? 36 GLU A HA 19 ATOM 41913 H HB2 . GLU A 1 36 ? -12.198 7.405 5.772 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 19 ATOM 41914 H HB3 . GLU A 1 36 ? -13.886 7.787 6.044 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 19 ATOM 41915 H HG2 . GLU A 1 36 ? -13.987 7.613 3.354 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 19 ATOM 41916 H HG3 . GLU A 1 36 ? -12.575 6.605 3.600 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 19 ATOM 41917 N N . LYS A 1 37 ? -10.633 10.124 4.355 1.00 0.00 ? ? ? ? ? 37 LYS A N 19 ATOM 41918 C CA . LYS A 1 37 ? -9.447 10.306 3.536 1.00 0.00 ? ? ? ? ? 37 LYS A CA 19 ATOM 41919 C C . LYS A 1 37 ? -8.416 9.233 3.894 1.00 0.00 ? ? ? ? ? 37 LYS A C 19 ATOM 41920 O O . LYS A 1 37 ? -7.268 9.550 4.203 1.00 0.00 ? ? ? ? ? 37 LYS A O 19 ATOM 41921 C CB . LYS A 1 37 ? -8.919 11.735 3.668 1.00 0.00 ? ? ? ? ? 37 LYS A CB 19 ATOM 41922 C CG . LYS A 1 37 ? -10.068 12.745 3.687 1.00 0.00 ? ? ? ? ? 37 LYS A CG 19 ATOM 41923 C CD . LYS A 1 37 ? -9.545 14.175 3.535 1.00 0.00 ? ? ? ? ? 37 LYS A CD 19 ATOM 41924 C CE . LYS A 1 37 ? -9.611 14.927 4.866 1.00 0.00 ? ? ? ? ? 37 LYS A CE 19 ATOM 41925 N NZ . LYS A 1 37 ? -11.001 15.342 5.158 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 19 ATOM 41926 H H . LYS A 1 37 ? -10.616 10.598 5.235 1.00 0.00 ? ? ? ? ? 37 LYS A H 19 ATOM 41927 H HA . LYS A 1 37 ? -9.744 10.166 2.496 1.00 0.00 ? ? ? ? ? 37 LYS A HA 19 ATOM 41928 H HB2 . LYS A 1 37 ? -8.334 11.828 4.583 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 19 ATOM 41929 H HB3 . LYS A 1 37 ? -8.248 11.957 2.838 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 19 ATOM 41930 H HG2 . LYS A 1 37 ? -10.766 12.522 2.880 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 19 ATOM 41931 H HG3 . LYS A 1 37 ? -10.622 12.654 4.621 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 19 ATOM 41932 H HD2 . LYS A 1 37 ? -8.516 14.153 3.176 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 19 ATOM 41933 H HD3 . LYS A 1 37 ? -10.133 14.703 2.785 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 19 ATOM 41934 H HE2 . LYS A 1 37 ? -9.238 14.291 5.669 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 19 ATOM 41935 H HE3 . LYS A 1 37 ? -8.963 15.803 4.827 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 19 ATOM 41936 H HZ1 . LYS A 1 37 ? -11.629 14.605 4.907 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 19 ATOM 41937 H HZ2 . LYS A 1 37 ? -11.091 15.539 6.134 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 19 ATOM 41938 H HZ3 . LYS A 1 37 ? -11.221 16.163 4.631 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 19 ATOM 41939 N N . LYS A 1 38 ? -8.862 7.987 3.840 1.00 0.00 ? ? ? ? ? 38 LYS A N 19 ATOM 41940 C CA . LYS A 1 38 ? -7.993 6.866 4.155 1.00 0.00 ? ? ? ? ? 38 LYS A CA 19 ATOM 41941 C C . LYS A 1 38 ? -7.736 6.053 2.884 1.00 0.00 ? ? ? ? ? 38 LYS A C 19 ATOM 41942 O O . LYS A 1 38 ? -8.629 5.894 2.054 1.00 0.00 ? ? ? ? ? 38 LYS A O 19 ATOM 41943 C CB . LYS A 1 38 ? -8.575 6.042 5.305 1.00 0.00 ? ? ? ? ? 38 LYS A CB 19 ATOM 41944 C CG . LYS A 1 38 ? -9.870 5.346 4.880 1.00 0.00 ? ? ? ? ? 38 LYS A CG 19 ATOM 41945 C CD . LYS A 1 38 ? -9.576 3.999 4.216 1.00 0.00 ? ? ? ? ? 38 LYS A CD 19 ATOM 41946 C CE . LYS A 1 38 ? -10.341 2.869 4.908 1.00 0.00 ? ? ? ? ? 38 LYS A CE 19 ATOM 41947 N NZ . LYS A 1 38 ? -11.756 2.860 4.475 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 19 ATOM 41948 H H . LYS A 1 38 ? -9.798 7.738 3.587 1.00 0.00 ? ? ? ? ? 38 LYS A H 19 ATOM 41949 H HA . LYS A 1 38 ? -7.044 7.276 4.500 1.00 0.00 ? ? ? ? ? 38 LYS A HA 19 ATOM 41950 H HB2 . LYS A 1 38 ? -7.848 5.299 5.629 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 19 ATOM 41951 H HB3 . LYS A 1 38 ? -8.770 6.691 6.159 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 19 ATOM 41952 H HG2 . LYS A 1 38 ? -10.508 5.196 5.750 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 19 ATOM 41953 H HG3 . LYS A 1 38 ? -10.420 5.984 4.188 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 19 ATOM 41954 H HD2 . LYS A 1 38 ? -9.854 4.040 3.163 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 19 ATOM 41955 H HD3 . LYS A 1 38 ? -8.506 3.796 4.256 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 19 ATOM 41956 H HE2 . LYS A 1 38 ? -9.876 1.911 4.674 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 19 ATOM 41957 H HE3 . LYS A 1 38 ? -10.286 2.994 5.990 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 19 ATOM 41958 H HZ1 . LYS A 1 38 ? -12.316 2.417 5.175 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 19 ATOM 41959 H HZ2 . LYS A 1 38 ? -12.070 3.800 4.343 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 19 ATOM 41960 H HZ3 . LYS A 1 38 ? -11.838 2.357 3.615 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 19 ATOM 41961 N N . THR A 1 39 ? -6.511 5.561 2.773 1.00 0.00 ? ? ? ? ? 39 THR A N 19 ATOM 41962 C CA . THR A 1 39 ? -6.126 4.768 1.617 1.00 0.00 ? ? ? ? ? 39 THR A CA 19 ATOM 41963 C C . THR A 1 39 ? -6.037 3.287 1.992 1.00 0.00 ? ? ? ? ? 39 THR A C 19 ATOM 41964 O O . THR A 1 39 ? -5.625 2.947 3.100 1.00 0.00 ? ? ? ? ? 39 THR A O 19 ATOM 41965 C CB . THR A 1 39 ? -4.814 5.336 1.071 1.00 0.00 ? ? ? ? ? 39 THR A CB 19 ATOM 41966 O OG1 . THR A 1 39 ? -4.542 4.537 -0.078 1.00 0.00 ? ? ? ? ? 39 THR A OG1 19 ATOM 41967 C CG2 . THR A 1 39 ? -3.628 5.070 2.000 1.00 0.00 ? ? ? ? ? 39 THR A CG2 19 ATOM 41968 H H . THR A 1 39 ? -5.790 5.695 3.452 1.00 0.00 ? ? ? ? ? 39 THR A H 19 ATOM 41969 H HA . THR A 1 39 ? -6.905 4.860 0.862 1.00 0.00 ? ? ? ? ? 39 THR A HA 19 ATOM 41970 H HB . THR A 1 39 ? -4.910 6.400 0.857 1.00 0.00 ? ? ? ? ? 39 THR A HB 19 ATOM 41971 H HG1 . THR A 1 39 ? -4.438 3.579 0.189 1.00 0.00 ? ? ? ? ? 39 THR A HG1 19 ATOM 41972 H HG21 . THR A 1 39 ? -2.766 5.645 1.662 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 19 ATOM 41973 H HG22 . THR A 1 39 ? -3.889 5.367 3.015 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 19 ATOM 41974 H HG23 . THR A 1 39 ? -3.385 4.007 1.983 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 19 ATOM 41975 N N . LEU A 1 40 ? -6.431 2.446 1.047 1.00 0.00 ? ? ? ? ? 40 LEU A N 19 ATOM 41976 C CA . LEU A 1 40 ? -6.401 1.010 1.264 1.00 0.00 ? ? ? ? ? 40 LEU A CA 19 ATOM 41977 C C . LEU A 1 40 ? -5.511 0.356 0.205 1.00 0.00 ? ? ? ? ? 40 LEU A C 19 ATOM 41978 O O . LEU A 1 40 ? -5.773 0.477 -0.991 1.00 0.00 ? ? ? ? ? 40 LEU A O 19 ATOM 41979 C CB . LEU A 1 40 ? -7.822 0.445 1.307 1.00 0.00 ? ? ? ? ? 40 LEU A CB 19 ATOM 41980 C CG . LEU A 1 40 ? -7.938 -1.081 1.290 1.00 0.00 ? ? ? ? ? 40 LEU A CG 19 ATOM 41981 C CD1 . LEU A 1 40 ? -6.831 -1.725 2.127 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 19 ATOM 41982 C CD2 . LEU A 1 40 ? -9.330 -1.530 1.739 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 19 ATOM 41983 H H . LEU A 1 40 ? -6.764 2.731 0.149 1.00 0.00 ? ? ? ? ? 40 LEU A H 19 ATOM 41984 H HA . LEU A 1 40 ? -5.955 0.836 2.244 1.00 0.00 ? ? ? ? ? 40 LEU A HA 19 ATOM 41985 H HB2 . LEU A 1 40 ? -8.312 0.816 2.207 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 19 ATOM 41986 H HB3 . LEU A 1 40 ? -8.375 0.841 0.456 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 19 ATOM 41987 H HG . LEU A 1 40 ? -7.805 -1.422 0.263 1.00 0.00 ? ? ? ? ? 40 LEU A HG 19 ATOM 41988 H HD11 . LEU A 1 40 ? -5.976 -1.051 2.178 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 19 ATOM 41989 H HD12 . LEU A 1 40 ? -7.202 -1.918 3.133 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 19 ATOM 41990 H HD13 . LEU A 1 40 ? -6.526 -2.664 1.665 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 19 ATOM 41991 H HD21 . LEU A 1 40 ? -9.411 -2.613 1.644 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 19 ATOM 41992 H HD22 . LEU A 1 40 ? -9.487 -1.244 2.778 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 19 ATOM 41993 H HD23 . LEU A 1 40 ? -10.085 -1.053 1.113 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 19 ATOM 41994 N N . ILE A 1 41 ? -4.478 -0.321 0.682 1.00 0.00 ? ? ? ? ? 41 ILE A N 19 ATOM 41995 C CA . ILE A 1 41 ? -3.548 -0.994 -0.210 1.00 0.00 ? ? ? ? ? 41 ILE A CA 19 ATOM 41996 C C . ILE A 1 41 ? -4.043 -2.416 -0.478 1.00 0.00 ? ? ? ? ? 41 ILE A C 19 ATOM 41997 O O . ILE A 1 41 ? -4.750 -2.996 0.345 1.00 0.00 ? ? ? ? ? 41 ILE A O 19 ATOM 41998 C CB . ILE A 1 41 ? -2.127 -0.933 0.353 1.00 0.00 ? ? ? ? ? 41 ILE A CB 19 ATOM 41999 C CG1 . ILE A 1 41 ? -1.539 0.472 0.208 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 19 ATOM 42000 C CG2 . ILE A 1 41 ? -1.236 -1.997 -0.292 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 19 ATOM 42001 C CD1 . ILE A 1 41 ? -0.429 0.710 1.234 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 19 ATOM 42002 H H . ILE A 1 41 ? -4.271 -0.415 1.656 1.00 0.00 ? ? ? ? ? 41 ILE A H 19 ATOM 42003 H HA . ILE A 1 41 ? -3.545 -0.446 -1.152 1.00 0.00 ? ? ? ? ? 41 ILE A HA 19 ATOM 42004 H HB . ILE A 1 41 ? -2.172 -1.155 1.420 1.00 0.00 ? ? ? ? ? 41 ILE A HB 19 ATOM 42005 H HG12 . ILE A 1 41 ? -1.142 0.602 -0.799 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 19 ATOM 42006 H HG13 . ILE A 1 41 ? -2.326 1.214 0.339 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 19 ATOM 42007 H HG21 . ILE A 1 41 ? -1.052 -1.734 -1.333 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 19 ATOM 42008 H HG22 . ILE A 1 41 ? -0.287 -2.049 0.243 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 19 ATOM 42009 H HG23 . ILE A 1 41 ? -1.733 -2.966 -0.243 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 19 ATOM 42010 H HD11 . ILE A 1 41 ? 0.210 -0.171 1.291 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 19 ATOM 42011 H HD12 . ILE A 1 41 ? 0.167 1.571 0.932 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 19 ATOM 42012 H HD13 . ILE A 1 41 ? -0.872 0.901 2.212 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 19 ATOM 42013 N N . VAL A 1 42 ? -3.653 -2.937 -1.632 1.00 0.00 ? ? ? ? ? 42 VAL A N 19 ATOM 42014 C CA . VAL A 1 42 ? -4.048 -4.281 -2.018 1.00 0.00 ? ? ? ? ? 42 VAL A CA 19 ATOM 42015 C C . VAL A 1 42 ? -2.798 -5.107 -2.328 1.00 0.00 ? ? ? ? ? 42 VAL A C 19 ATOM 42016 O O . VAL A 1 42 ? -1.939 -4.675 -3.096 1.00 0.00 ? ? ? ? ? 42 VAL A O 19 ATOM 42017 C CB . VAL A 1 42 ? -5.031 -4.221 -3.190 1.00 0.00 ? ? ? ? ? 42 VAL A CB 19 ATOM 42018 C CG1 . VAL A 1 42 ? -5.853 -5.507 -3.282 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 19 ATOM 42019 C CG2 . VAL A 1 42 ? -5.940 -2.995 -3.080 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 19 ATOM 42020 H H . VAL A 1 42 ? -3.078 -2.459 -2.295 1.00 0.00 ? ? ? ? ? 42 VAL A H 19 ATOM 42021 H HA . VAL A 1 42 ? -4.563 -4.729 -1.169 1.00 0.00 ? ? ? ? ? 42 VAL A HA 19 ATOM 42022 H HB . VAL A 1 42 ? -4.452 -4.127 -4.108 1.00 0.00 ? ? ? ? ? 42 VAL A HB 19 ATOM 42023 H HG11 . VAL A 1 42 ? -6.090 -5.860 -2.278 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 19 ATOM 42024 H HG12 . VAL A 1 42 ? -6.778 -5.310 -3.824 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 19 ATOM 42025 H HG13 . VAL A 1 42 ? -5.279 -6.269 -3.808 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 19 ATOM 42026 H HG21 . VAL A 1 42 ? -6.222 -2.844 -2.038 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 19 ATOM 42027 H HG22 . VAL A 1 42 ? -5.409 -2.115 -3.444 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 19 ATOM 42028 H HG23 . VAL A 1 42 ? -6.836 -3.153 -3.680 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 19 ATOM 42029 N N . LEU A 1 43 ? -2.736 -6.280 -1.717 1.00 0.00 ? ? ? ? ? 43 LEU A N 19 ATOM 42030 C CA . LEU A 1 43 ? -1.605 -7.170 -1.918 1.00 0.00 ? ? ? ? ? 43 LEU A CA 19 ATOM 42031 C C . LEU A 1 43 ? -2.088 -8.458 -2.588 1.00 0.00 ? ? ? ? ? 43 LEU A C 19 ATOM 42032 O O . LEU A 1 43 ? -2.689 -9.312 -1.938 1.00 0.00 ? ? ? ? ? 43 LEU A O 19 ATOM 42033 C CB . LEU A 1 43 ? -0.865 -7.403 -0.599 1.00 0.00 ? ? ? ? ? 43 LEU A CB 19 ATOM 42034 C CG . LEU A 1 43 ? -0.521 -6.149 0.207 1.00 0.00 ? ? ? ? ? 43 LEU A CG 19 ATOM 42035 C CD1 . LEU A 1 43 ? -0.280 -6.492 1.679 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 19 ATOM 42036 C CD2 . LEU A 1 43 ? 0.668 -5.409 -0.410 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 19 ATOM 42037 H H . LEU A 1 43 ? -3.439 -6.624 -1.094 1.00 0.00 ? ? ? ? ? 43 LEU A H 19 ATOM 42038 H HA . LEU A 1 43 ? -0.911 -6.669 -2.593 1.00 0.00 ? ? ? ? ? 43 LEU A HA 19 ATOM 42039 H HB2 . LEU A 1 43 ? -1.474 -8.057 0.026 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 19 ATOM 42040 H HB3 . LEU A 1 43 ? 0.060 -7.938 -0.814 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 19 ATOM 42041 H HG . LEU A 1 43 ? -1.375 -5.473 0.170 1.00 0.00 ? ? ? ? ? 43 LEU A HG 19 ATOM 42042 H HD11 . LEU A 1 43 ? -1.238 -6.639 2.179 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 19 ATOM 42043 H HD12 . LEU A 1 43 ? 0.309 -7.407 1.747 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 19 ATOM 42044 H HD13 . LEU A 1 43 ? 0.259 -5.676 2.159 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 19 ATOM 42045 H HD21 . LEU A 1 43 ? 0.787 -4.442 0.078 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 19 ATOM 42046 H HD22 . LEU A 1 43 ? 1.574 -6.000 -0.274 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 19 ATOM 42047 H HD23 . LEU A 1 43 ? 0.489 -5.259 -1.475 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 19 ATOM 42048 N N . THR A 1 44 ? -1.808 -8.557 -3.879 1.00 0.00 ? ? ? ? ? 44 THR A N 19 ATOM 42049 C CA . THR A 1 44 ? -2.207 -9.726 -4.644 1.00 0.00 ? ? ? ? ? 44 THR A CA 19 ATOM 42050 C C . THR A 1 44 ? -1.090 -10.772 -4.640 1.00 0.00 ? ? ? ? ? 44 THR A C 19 ATOM 42051 O O . THR A 1 44 ? -0.044 -10.571 -5.255 1.00 0.00 ? ? ? ? ? 44 THR A O 19 ATOM 42052 C CB . THR A 1 44 ? -2.599 -9.262 -6.048 1.00 0.00 ? ? ? ? ? 44 THR A CB 19 ATOM 42053 O OG1 . THR A 1 44 ? -4.005 -9.049 -5.963 1.00 0.00 ? ? ? ? ? 44 THR A OG1 19 ATOM 42054 C CG2 . THR A 1 44 ? -2.452 -10.369 -7.093 1.00 0.00 ? ? ? ? ? 44 THR A CG2 19 ATOM 42055 H H . THR A 1 44 ? -1.319 -7.857 -4.400 1.00 0.00 ? ? ? ? ? 44 THR A H 19 ATOM 42056 H HA . THR A 1 44 ? -3.070 -10.178 -4.156 1.00 0.00 ? ? ? ? ? 44 THR A HA 19 ATOM 42057 H HB . THR A 1 44 ? -2.033 -8.376 -6.337 1.00 0.00 ? ? ? ? ? 44 THR A HB 19 ATOM 42058 H HG1 . THR A 1 44 ? -4.317 -8.505 -6.742 1.00 0.00 ? ? ? ? ? 44 THR A HG1 19 ATOM 42059 H HG21 . THR A 1 44 ? -2.841 -11.304 -6.690 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 19 ATOM 42060 H HG22 . THR A 1 44 ? -3.010 -10.099 -7.990 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 19 ATOM 42061 H HG23 . THR A 1 44 ? -1.398 -10.493 -7.345 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 19 ATOM 42062 N N . ASN A 1 45 ? -1.350 -11.866 -3.939 1.00 0.00 ? ? ? ? ? 45 ASN A N 19 ATOM 42063 C CA . ASN A 1 45 ? -0.380 -12.944 -3.847 1.00 0.00 ? ? ? ? ? 45 ASN A CA 19 ATOM 42064 C C . ASN A 1 45 ? -0.320 -13.686 -5.183 1.00 0.00 ? ? ? ? ? 45 ASN A C 19 ATOM 42065 O O . ASN A 1 45 ? -1.321 -14.241 -5.634 1.00 0.00 ? ? ? ? ? 45 ASN A O 19 ATOM 42066 C CB . ASN A 1 45 ? -0.776 -13.950 -2.764 1.00 0.00 ? ? ? ? ? 45 ASN A CB 19 ATOM 42067 C CG . ASN A 1 45 ? 0.455 -14.663 -2.201 1.00 0.00 ? ? ? ? ? 45 ASN A CG 19 ATOM 42068 O OD1 . ASN A 1 45 ? 1.589 -14.327 -2.499 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 19 ATOM 42069 N ND2 . ASN A 1 45 ? 0.169 -15.664 -1.373 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 19 ATOM 42070 H H . ASN A 1 45 ? -2.203 -12.022 -3.441 1.00 0.00 ? ? ? ? ? 45 ASN A H 19 ATOM 42071 H HA . ASN A 1 45 ? 0.563 -12.460 -3.596 1.00 0.00 ? ? ? ? ? 45 ASN A HA 19 ATOM 42072 H HB2 . ASN A 1 45 ? -1.303 -13.437 -1.960 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 19 ATOM 42073 H HB3 . ASN A 1 45 ? -1.467 -14.684 -3.180 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 19 ATOM 42074 H HD21 . ASN A 1 45 ? -0.784 -15.888 -1.170 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 19 ATOM 42075 H HD22 . ASN A 1 45 ? 0.907 -16.192 -0.953 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 19 ATOM 42076 N N . VAL A 1 46 ? 0.863 -13.672 -5.779 1.00 0.00 ? ? ? ? ? 46 VAL A N 19 ATOM 42077 C CA . VAL A 1 46 ? 1.067 -14.337 -7.055 1.00 0.00 ? ? ? ? ? 46 VAL A CA 19 ATOM 42078 C C . VAL A 1 46 ? 2.042 -15.502 -6.868 1.00 0.00 ? ? ? ? ? 46 VAL A C 19 ATOM 42079 O O . VAL A 1 46 ? 2.895 -15.744 -7.721 1.00 0.00 ? ? ? ? ? 46 VAL A O 19 ATOM 42080 C CB . VAL A 1 46 ? 1.537 -13.326 -8.103 1.00 0.00 ? ? ? ? ? 46 VAL A CB 19 ATOM 42081 C CG1 . VAL A 1 46 ? 0.614 -12.106 -8.140 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 19 ATOM 42082 C CG2 . VAL A 1 46 ? 2.987 -12.909 -7.851 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 19 ATOM 42083 H H . VAL A 1 46 ? 1.672 -13.218 -5.405 1.00 0.00 ? ? ? ? ? 46 VAL A H 19 ATOM 42084 H HA . VAL A 1 46 ? 0.104 -14.734 -7.376 1.00 0.00 ? ? ? ? ? 46 VAL A HA 19 ATOM 42085 H HB . VAL A 1 46 ? 1.492 -13.810 -9.078 1.00 0.00 ? ? ? ? ? 46 VAL A HB 19 ATOM 42086 H HG11 . VAL A 1 46 ? 0.795 -11.541 -9.054 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 19 ATOM 42087 H HG12 . VAL A 1 46 ? -0.425 -12.436 -8.116 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 19 ATOM 42088 H HG13 . VAL A 1 46 ? 0.814 -11.473 -7.276 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 19 ATOM 42089 H HG21 . VAL A 1 46 ? 3.511 -12.824 -8.803 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 19 ATOM 42090 H HG22 . VAL A 1 46 ? 3.005 -11.947 -7.339 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 19 ATOM 42091 H HG23 . VAL A 1 46 ? 3.478 -13.659 -7.231 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 19 ATOM 42092 N N . THR A 1 47 ? 1.882 -16.191 -5.748 1.00 0.00 ? ? ? ? ? 47 THR A N 19 ATOM 42093 C CA . THR A 1 47 ? 2.738 -17.324 -5.439 1.00 0.00 ? ? ? ? ? 47 THR A CA 19 ATOM 42094 C C . THR A 1 47 ? 1.893 -18.555 -5.105 1.00 0.00 ? ? ? ? ? 47 THR A C 19 ATOM 42095 O O . THR A 1 47 ? 0.724 -18.430 -4.742 1.00 0.00 ? ? ? ? ? 47 THR A O 19 ATOM 42096 C CB . THR A 1 47 ? 3.681 -16.910 -4.308 1.00 0.00 ? ? ? ? ? 47 THR A CB 19 ATOM 42097 O OG1 . THR A 1 47 ? 2.875 -16.090 -3.466 1.00 0.00 ? ? ? ? ? 47 THR A OG1 19 ATOM 42098 C CG2 . THR A 1 47 ? 4.793 -15.973 -4.786 1.00 0.00 ? ? ? ? ? 47 THR A CG2 19 ATOM 42099 H H . THR A 1 47 ? 1.186 -15.987 -5.060 1.00 0.00 ? ? ? ? ? 47 THR A H 19 ATOM 42100 H HA . THR A 1 47 ? 3.320 -17.567 -6.328 1.00 0.00 ? ? ? ? ? 47 THR A HA 19 ATOM 42101 H HB . THR A 1 47 ? 4.097 -17.784 -3.808 1.00 0.00 ? ? ? ? ? 47 THR A HB 19 ATOM 42102 H HG1 . THR A 1 47 ? 2.680 -15.221 -3.920 1.00 0.00 ? ? ? ? ? 47 THR A HG1 19 ATOM 42103 H HG21 . THR A 1 47 ? 4.353 -15.128 -5.316 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 19 ATOM 42104 H HG22 . THR A 1 47 ? 5.356 -15.610 -3.926 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 19 ATOM 42105 H HG23 . THR A 1 47 ? 5.461 -16.514 -5.456 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 19 ATOM 42106 N N . LYS A 1 48 ? 2.517 -19.716 -5.240 1.00 0.00 ? ? ? ? ? 48 LYS A N 19 ATOM 42107 C CA . LYS A 1 48 ? 1.837 -20.969 -4.957 1.00 0.00 ? ? ? ? ? 48 LYS A CA 19 ATOM 42108 C C . LYS A 1 48 ? 2.091 -21.365 -3.501 1.00 0.00 ? ? ? ? ? 48 LYS A C 19 ATOM 42109 O O . LYS A 1 48 ? 2.074 -22.547 -3.164 1.00 0.00 ? ? ? ? ? 48 LYS A O 19 ATOM 42110 C CB . LYS A 1 48 ? 2.248 -22.041 -5.967 1.00 0.00 ? ? ? ? ? 48 LYS A CB 19 ATOM 42111 C CG . LYS A 1 48 ? 1.129 -22.303 -6.977 1.00 0.00 ? ? ? ? ? 48 LYS A CG 19 ATOM 42112 C CD . LYS A 1 48 ? 1.316 -21.454 -8.235 1.00 0.00 ? ? ? ? ? 48 LYS A CD 19 ATOM 42113 C CE . LYS A 1 48 ? 2.100 -22.220 -9.302 1.00 0.00 ? ? ? ? ? 48 LYS A CE 19 ATOM 42114 N NZ . LYS A 1 48 ? 2.476 -21.320 -10.416 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 19 ATOM 42115 H H . LYS A 1 48 ? 3.468 -19.809 -5.536 1.00 0.00 ? ? ? ? ? 48 LYS A H 19 ATOM 42116 H HA . LYS A 1 48 ? 0.768 -20.797 -5.087 1.00 0.00 ? ? ? ? ? 48 LYS A HA 19 ATOM 42117 H HB2 . LYS A 1 48 ? 3.150 -21.726 -6.492 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 19 ATOM 42118 H HB3 . LYS A 1 48 ? 2.493 -22.965 -5.443 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 19 ATOM 42119 H HG2 . LYS A 1 48 ? 1.115 -23.359 -7.245 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 19 ATOM 42120 H HG3 . LYS A 1 48 ? 0.164 -22.077 -6.522 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 19 ATOM 42121 H HD2 . LYS A 1 48 ? 0.342 -21.164 -8.632 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 19 ATOM 42122 H HD3 . LYS A 1 48 ? 1.843 -20.533 -7.983 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 19 ATOM 42123 H HE2 . LYS A 1 48 ? 2.996 -22.656 -8.861 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 19 ATOM 42124 H HE3 . LYS A 1 48 ? 1.498 -23.046 -9.682 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 19 ATOM 42125 H HZ1 . LYS A 1 48 ? 2.309 -20.371 -10.148 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 19 ATOM 42126 H HZ2 . LYS A 1 48 ? 3.446 -21.441 -10.629 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 19 ATOM 42127 H HZ3 . LYS A 1 48 ? 1.927 -21.541 -11.222 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 19 ATOM 42128 N N . ASN A 1 49 ? 2.321 -20.353 -2.678 1.00 0.00 ? ? ? ? ? 49 ASN A N 19 ATOM 42129 C CA . ASN A 1 49 ? 2.578 -20.580 -1.266 1.00 0.00 ? ? ? ? ? 49 ASN A CA 19 ATOM 42130 C C . ASN A 1 49 ? 2.299 -19.293 -0.487 1.00 0.00 ? ? ? ? ? 49 ASN A C 19 ATOM 42131 O O . ASN A 1 49 ? 2.702 -18.210 -0.907 1.00 0.00 ? ? ? ? ? 49 ASN A O 19 ATOM 42132 C CB . ASN A 1 49 ? 4.038 -20.970 -1.028 1.00 0.00 ? ? ? ? ? 49 ASN A CB 19 ATOM 42133 C CG . ASN A 1 49 ? 4.517 -21.971 -2.081 1.00 0.00 ? ? ? ? ? 49 ASN A CG 19 ATOM 42134 O OD1 . ASN A 1 49 ? 4.191 -23.147 -2.050 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 19 ATOM 42135 N ND2 . ASN A 1 49 ? 5.306 -21.442 -3.011 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 19 ATOM 42136 H H . ASN A 1 49 ? 2.333 -19.393 -2.960 1.00 0.00 ? ? ? ? ? 49 ASN A H 19 ATOM 42137 H HA . ASN A 1 49 ? 1.910 -21.393 -0.981 1.00 0.00 ? ? ? ? ? 49 ASN A HA 19 ATOM 42138 H HB2 . ASN A 1 49 ? 4.665 -20.079 -1.057 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 19 ATOM 42139 H HB3 . ASN A 1 49 ? 4.145 -21.403 -0.033 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 19 ATOM 42140 H HD21 . ASN A 1 49 ? 5.535 -20.469 -2.979 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 19 ATOM 42141 H HD22 . ASN A 1 49 ? 5.671 -22.018 -3.744 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 19 ATOM 42142 N N . ILE A 1 50 ? 1.612 -19.455 0.634 1.00 0.00 ? ? ? ? ? 50 ILE A N 19 ATOM 42143 C CA . ILE A 1 50 ? 1.274 -18.319 1.475 1.00 0.00 ? ? ? ? ? 50 ILE A CA 19 ATOM 42144 C C . ILE A 1 50 ? 2.442 -17.331 1.483 1.00 0.00 ? ? ? ? ? 50 ILE A C 19 ATOM 42145 O O . ILE A 1 50 ? 3.603 -17.736 1.511 1.00 0.00 ? ? ? ? ? 50 ILE A O 19 ATOM 42146 C CB . ILE A 1 50 ? 0.858 -18.791 2.870 1.00 0.00 ? ? ? ? ? 50 ILE A CB 19 ATOM 42147 C CG1 . ILE A 1 50 ? -0.572 -19.334 2.861 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 19 ATOM 42148 C CG2 . ILE A 1 50 ? 1.042 -17.677 3.903 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 19 ATOM 42149 C CD1 . ILE A 1 50 ? -1.023 -19.715 4.273 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 19 ATOM 42150 H H . ILE A 1 50 ? 1.288 -20.340 0.969 1.00 0.00 ? ? ? ? ? 50 ILE A H 19 ATOM 42151 H HA . ILE A 1 50 ? 0.409 -17.828 1.030 1.00 0.00 ? ? ? ? ? 50 ILE A HA 19 ATOM 42152 H HB . ILE A 1 50 ? 1.513 -19.612 3.162 1.00 0.00 ? ? ? ? ? 50 ILE A HB 19 ATOM 42153 H HG12 . ILE A 1 50 ? -1.247 -18.583 2.451 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 19 ATOM 42154 H HG13 . ILE A 1 50 ? -0.630 -20.206 2.210 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 19 ATOM 42155 H HG21 . ILE A 1 50 ? 2.042 -17.741 4.331 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 19 ATOM 42156 H HG22 . ILE A 1 50 ? 0.915 -16.708 3.419 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 19 ATOM 42157 H HG23 . ILE A 1 50 ? 0.300 -17.788 4.694 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 19 ATOM 42158 H HD11 . ILE A 1 50 ? -1.401 -18.830 4.785 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 19 ATOM 42159 H HD12 . ILE A 1 50 ? -1.812 -20.464 4.213 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 19 ATOM 42160 H HD13 . ILE A 1 50 ? -0.177 -20.121 4.827 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 19 ATOM 42161 N N . VAL A 1 51 ? 2.094 -16.053 1.458 1.00 0.00 ? ? ? ? ? 51 VAL A N 19 ATOM 42162 C CA . VAL A 1 51 ? 3.099 -15.003 1.462 1.00 0.00 ? ? ? ? ? 51 VAL A CA 19 ATOM 42163 C C . VAL A 1 51 ? 2.795 -14.016 2.591 1.00 0.00 ? ? ? ? ? 51 VAL A C 19 ATOM 42164 O O . VAL A 1 51 ? 1.733 -13.396 2.609 1.00 0.00 ? ? ? ? ? 51 VAL A O 19 ATOM 42165 C CB . VAL A 1 51 ? 3.165 -14.337 0.087 1.00 0.00 ? ? ? ? ? 51 VAL A CB 19 ATOM 42166 C CG1 . VAL A 1 51 ? 4.095 -13.122 0.110 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 19 ATOM 42167 C CG2 . VAL A 1 51 ? 3.595 -15.337 -0.988 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 19 ATOM 42168 H H . VAL A 1 51 ? 1.147 -15.731 1.436 1.00 0.00 ? ? ? ? ? 51 VAL A H 19 ATOM 42169 H HA . VAL A 1 51 ? 4.064 -15.472 1.656 1.00 0.00 ? ? ? ? ? 51 VAL A HA 19 ATOM 42170 H HB . VAL A 1 51 ? 2.163 -13.987 -0.164 1.00 0.00 ? ? ? ? ? 51 VAL A HB 19 ATOM 42171 H HG11 . VAL A 1 51 ? 5.057 -13.410 0.536 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 19 ATOM 42172 H HG12 . VAL A 1 51 ? 4.243 -12.758 -0.907 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 19 ATOM 42173 H HG13 . VAL A 1 51 ? 3.650 -12.335 0.717 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 19 ATOM 42174 H HG21 . VAL A 1 51 ? 3.858 -14.801 -1.900 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 19 ATOM 42175 H HG22 . VAL A 1 51 ? 4.461 -15.899 -0.635 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 19 ATOM 42176 H HG23 . VAL A 1 51 ? 2.775 -16.025 -1.194 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 19 ATOM 42177 N N . ALA A 1 52 ? 3.747 -13.901 3.506 1.00 0.00 ? ? ? ? ? 52 ALA A N 19 ATOM 42178 C CA . ALA A 1 52 ? 3.594 -13.000 4.635 1.00 0.00 ? ? ? ? ? 52 ALA A CA 19 ATOM 42179 C C . ALA A 1 52 ? 4.022 -11.591 4.219 1.00 0.00 ? ? ? ? ? 52 ALA A C 19 ATOM 42180 O O . ALA A 1 52 ? 5.091 -11.409 3.640 1.00 0.00 ? ? ? ? ? 52 ALA A O 19 ATOM 42181 C CB . ALA A 1 52 ? 4.402 -13.528 5.822 1.00 0.00 ? ? ? ? ? 52 ALA A CB 19 ATOM 42182 H H . ALA A 1 52 ? 4.608 -14.410 3.484 1.00 0.00 ? ? ? ? ? 52 ALA A H 19 ATOM 42183 H HA . ALA A 1 52 ? 2.539 -12.985 4.908 1.00 0.00 ? ? ? ? ? 52 ALA A HA 19 ATOM 42184 H HB1 . ALA A 1 52 ? 5.332 -13.968 5.462 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 19 ATOM 42185 H HB2 . ALA A 1 52 ? 4.628 -12.707 6.502 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 19 ATOM 42186 H HB3 . ALA A 1 52 ? 3.822 -14.286 6.349 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 19 ATOM 42187 N N . PHE A 1 53 ? 3.164 -10.631 4.531 1.00 0.00 ? ? ? ? ? 53 PHE A N 19 ATOM 42188 C CA . PHE A 1 53 ? 3.439 -9.244 4.197 1.00 0.00 ? ? ? ? ? 53 PHE A CA 19 ATOM 42189 C C . PHE A 1 53 ? 3.472 -8.373 5.455 1.00 0.00 ? ? ? ? ? 53 PHE A C 19 ATOM 42190 O O . PHE A 1 53 ? 2.932 -8.754 6.492 1.00 0.00 ? ? ? ? ? 53 PHE A O 19 ATOM 42191 C CB . PHE A 1 53 ? 2.302 -8.768 3.291 1.00 0.00 ? ? ? ? ? 53 PHE A CB 19 ATOM 42192 C CG . PHE A 1 53 ? 0.946 -8.671 3.993 1.00 0.00 ? ? ? ? ? 53 PHE A CG 19 ATOM 42193 C CD1 . PHE A 1 53 ? -0.023 -9.589 3.730 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 19 ATOM 42194 C CD2 . PHE A 1 53 ? 0.709 -7.667 4.879 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 19 ATOM 42195 C CE1 . PHE A 1 53 ? -1.281 -9.499 4.382 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 19 ATOM 42196 C CE2 . PHE A 1 53 ? -0.549 -7.577 5.531 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 19 ATOM 42197 C CZ . PHE A 1 53 ? -1.518 -8.495 5.268 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 19 ATOM 42198 H H . PHE A 1 53 ? 2.296 -10.788 5.003 1.00 0.00 ? ? ? ? ? 53 PHE A H 19 ATOM 42199 H HA . PHE A 1 53 ? 4.415 -9.216 3.713 1.00 0.00 ? ? ? ? ? 53 PHE A HA 19 ATOM 42200 H HB2 . PHE A 1 53 ? 2.560 -7.790 2.885 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 19 ATOM 42201 H HB3 . PHE A 1 53 ? 2.215 -9.451 2.446 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 19 ATOM 42202 H HD1 . PHE A 1 53 ? 0.167 -10.393 3.020 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 19 ATOM 42203 H HD2 . PHE A 1 53 ? 1.486 -6.931 5.090 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 19 ATOM 42204 H HE1 . PHE A 1 53 ? -2.058 -10.234 4.171 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 19 ATOM 42205 H HE2 . PHE A 1 53 ? -0.739 -6.772 6.241 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 19 ATOM 42206 H HZ . PHE A 1 53 ? -2.484 -8.425 5.768 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 19 ATOM 42207 N N . LYS A 1 54 ? 4.111 -7.220 5.321 1.00 0.00 ? ? ? ? ? 54 LYS A N 19 ATOM 42208 C CA . LYS A 1 54 ? 4.221 -6.292 6.434 1.00 0.00 ? ? ? ? ? 54 LYS A CA 19 ATOM 42209 C C . LYS A 1 54 ? 4.220 -4.859 5.899 1.00 0.00 ? ? ? ? ? 54 LYS A C 19 ATOM 42210 O O . LYS A 1 54 ? 4.785 -4.587 4.841 1.00 0.00 ? ? ? ? ? 54 LYS A O 19 ATOM 42211 C CB . LYS A 1 54 ? 5.442 -6.628 7.293 1.00 0.00 ? ? ? ? ? 54 LYS A CB 19 ATOM 42212 C CG . LYS A 1 54 ? 5.042 -7.453 8.517 1.00 0.00 ? ? ? ? ? 54 LYS A CG 19 ATOM 42213 C CD . LYS A 1 54 ? 6.243 -7.691 9.435 1.00 0.00 ? ? ? ? ? 54 LYS A CD 19 ATOM 42214 C CE . LYS A 1 54 ? 5.888 -7.387 10.892 1.00 0.00 ? ? ? ? ? 54 LYS A CE 19 ATOM 42215 N NZ . LYS A 1 54 ? 6.084 -5.949 11.184 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 19 ATOM 42216 H H . LYS A 1 54 ? 4.547 -6.918 4.474 1.00 0.00 ? ? ? ? ? 54 LYS A H 19 ATOM 42217 H HA . LYS A 1 54 ? 3.339 -6.428 7.061 1.00 0.00 ? ? ? ? ? 54 LYS A HA 19 ATOM 42218 H HB2 . LYS A 1 54 ? 6.169 -7.182 6.698 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 19 ATOM 42219 H HB3 . LYS A 1 54 ? 5.930 -5.707 7.613 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 19 ATOM 42220 H HG2 . LYS A 1 54 ? 4.256 -6.935 9.068 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 19 ATOM 42221 H HG3 . LYS A 1 54 ? 4.629 -8.409 8.197 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 19 ATOM 42222 H HD2 . LYS A 1 54 ? 6.574 -8.725 9.346 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 19 ATOM 42223 H HD3 . LYS A 1 54 ? 7.075 -7.062 9.120 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 19 ATOM 42224 H HE2 . LYS A 1 54 ? 4.853 -7.666 11.086 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 19 ATOM 42225 H HE3 . LYS A 1 54 ? 6.510 -7.987 11.556 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 19 ATOM 42226 H HZ1 . LYS A 1 54 ? 6.758 -5.846 11.915 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 19 ATOM 42227 H HZ2 . LYS A 1 54 ? 6.411 -5.483 10.361 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 19 ATOM 42228 H HZ3 . LYS A 1 54 ? 5.215 -5.546 11.471 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 19 ATOM 42229 N N . VAL A 1 55 ? 3.580 -3.979 6.655 1.00 0.00 ? ? ? ? ? 55 VAL A N 19 ATOM 42230 C CA . VAL A 1 55 ? 3.498 -2.581 6.270 1.00 0.00 ? ? ? ? ? 55 VAL A CA 19 ATOM 42231 C C . VAL A 1 55 ? 4.262 -1.731 7.288 1.00 0.00 ? ? ? ? ? 55 VAL A C 19 ATOM 42232 O O . VAL A 1 55 ? 3.899 -1.686 8.462 1.00 0.00 ? ? ? ? ? 55 VAL A O 19 ATOM 42233 C CB . VAL A 1 55 ? 2.034 -2.163 6.122 1.00 0.00 ? ? ? ? ? 55 VAL A CB 19 ATOM 42234 C CG1 . VAL A 1 55 ? 1.919 -0.673 5.795 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 19 ATOM 42235 C CG2 . VAL A 1 55 ? 1.326 -3.013 5.065 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 19 ATOM 42236 H H . VAL A 1 55 ? 3.124 -4.208 7.515 1.00 0.00 ? ? ? ? ? 55 VAL A H 19 ATOM 42237 H HA . VAL A 1 55 ? 3.979 -2.479 5.297 1.00 0.00 ? ? ? ? ? 55 VAL A HA 19 ATOM 42238 H HB . VAL A 1 55 ? 1.538 -2.335 7.078 1.00 0.00 ? ? ? ? ? 55 VAL A HB 19 ATOM 42239 H HG11 . VAL A 1 55 ? 0.873 -0.418 5.623 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 19 ATOM 42240 H HG12 . VAL A 1 55 ? 2.303 -0.087 6.630 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 19 ATOM 42241 H HG13 . VAL A 1 55 ? 2.499 -0.452 4.899 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 19 ATOM 42242 H HG21 . VAL A 1 55 ? 0.606 -2.397 4.526 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 19 ATOM 42243 H HG22 . VAL A 1 55 ? 2.061 -3.409 4.365 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 19 ATOM 42244 H HG23 . VAL A 1 55 ? 0.806 -3.838 5.551 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 19 ATOM 42245 N N . ARG A 1 56 ? 5.307 -1.077 6.800 1.00 0.00 ? ? ? ? ? 56 ARG A N 19 ATOM 42246 C CA . ARG A 1 56 ? 6.125 -0.231 7.652 1.00 0.00 ? ? ? ? ? 56 ARG A CA 19 ATOM 42247 C C . ARG A 1 56 ? 6.157 1.198 7.107 1.00 0.00 ? ? ? ? ? 56 ARG A C 19 ATOM 42248 O O . ARG A 1 56 ? 5.721 1.449 5.985 1.00 0.00 ? ? ? ? ? 56 ARG A O 19 ATOM 42249 C CB . ARG A 1 56 ? 7.555 -0.765 7.748 1.00 0.00 ? ? ? ? ? 56 ARG A CB 19 ATOM 42250 C CG . ARG A 1 56 ? 7.625 -1.985 8.668 1.00 0.00 ? ? ? ? ? 56 ARG A CG 19 ATOM 42251 C CD . ARG A 1 56 ? 8.139 -3.213 7.913 1.00 0.00 ? ? ? ? ? 56 ARG A CD 19 ATOM 42252 N NE . ARG A 1 56 ? 8.552 -4.261 8.873 1.00 0.00 ? ? ? ? ? 56 ARG A NE 19 ATOM 42253 C CZ . ARG A 1 56 ? 9.725 -4.267 9.520 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 19 ATOM 42254 N NH1 . ARG A 1 56 ? 10.609 -3.280 9.315 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 19 ATOM 42255 N NH2 . ARG A 1 56 ? 10.015 -5.259 10.373 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 19 ATOM 42256 H H . ARG A 1 56 ? 5.595 -1.119 5.843 1.00 0.00 ? ? ? ? ? 56 ARG A H 19 ATOM 42257 H HA . ARG A 1 56 ? 5.641 -0.268 8.628 1.00 0.00 ? ? ? ? ? 56 ARG A HA 19 ATOM 42258 H HB2 . ARG A 1 56 ? 7.914 -1.034 6.754 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 19 ATOM 42259 H HB3 . ARG A 1 56 ? 8.215 0.017 8.124 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 19 ATOM 42260 H HG2 . ARG A 1 56 ? 8.281 -1.772 9.512 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 19 ATOM 42261 H HG3 . ARG A 1 56 ? 6.636 -2.194 9.077 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 19 ATOM 42262 H HD2 . ARG A 1 56 ? 7.361 -3.598 7.254 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 19 ATOM 42263 H HD3 . ARG A 1 56 ? 8.983 -2.934 7.281 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 19 ATOM 42264 H HE . ARG A 1 56 ? 7.916 -5.012 9.049 1.00 0.00 ? ? ? ? ? 56 ARG A HE 19 ATOM 42265 H HH11 . ARG A 1 56 ? 10.393 -2.540 8.678 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 19 ATOM 42266 H HH12 . ARG A 1 56 ? 11.484 -3.285 9.798 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 19 ATOM 42267 H HH21 . ARG A 1 56 ? 9.356 -5.995 10.526 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 19 ATOM 42268 H HH22 . ARG A 1 56 ? 10.891 -5.263 10.857 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 19 ATOM 42269 N N . THR A 1 57 ? 6.677 2.099 7.928 1.00 0.00 ? ? ? ? ? 57 THR A N 19 ATOM 42270 C CA . THR A 1 57 ? 6.771 3.497 7.543 1.00 0.00 ? ? ? ? ? 57 THR A CA 19 ATOM 42271 C C . THR A 1 57 ? 7.659 4.262 8.526 1.00 0.00 ? ? ? ? ? 57 THR A C 19 ATOM 42272 O O . THR A 1 57 ? 8.059 3.723 9.557 1.00 0.00 ? ? ? ? ? 57 THR A O 19 ATOM 42273 C CB . THR A 1 57 ? 5.351 4.057 7.445 1.00 0.00 ? ? ? ? ? 57 THR A CB 19 ATOM 42274 O OG1 . THR A 1 57 ? 5.539 5.466 7.344 1.00 0.00 ? ? ? ? ? 57 THR A OG1 19 ATOM 42275 C CG2 . THR A 1 57 ? 4.560 3.879 8.743 1.00 0.00 ? ? ? ? ? 57 THR A CG2 19 ATOM 42276 H H . THR A 1 57 ? 7.029 1.887 8.840 1.00 0.00 ? ? ? ? ? 57 THR A H 19 ATOM 42277 H HA . THR A 1 57 ? 7.253 3.552 6.567 1.00 0.00 ? ? ? ? ? 57 THR A HA 19 ATOM 42278 H HB . THR A 1 57 ? 4.817 3.620 6.601 1.00 0.00 ? ? ? ? ? 57 THR A HB 19 ATOM 42279 H HG1 . THR A 1 57 ? 5.173 5.798 6.475 1.00 0.00 ? ? ? ? ? 57 THR A HG1 19 ATOM 42280 H HG21 . THR A 1 57 ? 5.202 4.107 9.593 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 19 ATOM 42281 H HG22 . THR A 1 57 ? 3.704 4.554 8.742 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 19 ATOM 42282 H HG23 . THR A 1 57 ? 4.210 2.849 8.817 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 19 ATOM 42283 N N . THR A 1 58 ? 7.943 5.507 8.172 1.00 0.00 ? ? ? ? ? 58 THR A N 19 ATOM 42284 C CA . THR A 1 58 ? 8.777 6.352 9.010 1.00 0.00 ? ? ? ? ? 58 THR A CA 19 ATOM 42285 C C . THR A 1 58 ? 7.935 7.019 10.099 1.00 0.00 ? ? ? ? ? 58 THR A C 19 ATOM 42286 O O . THR A 1 58 ? 8.419 7.897 10.812 1.00 0.00 ? ? ? ? ? 58 THR A O 19 ATOM 42287 C CB . THR A 1 58 ? 9.500 7.350 8.104 1.00 0.00 ? ? ? ? ? 58 THR A CB 19 ATOM 42288 O OG1 . THR A 1 58 ? 8.505 8.322 7.795 1.00 0.00 ? ? ? ? ? 58 THR A OG1 19 ATOM 42289 C CG2 . THR A 1 58 ? 9.867 6.749 6.746 1.00 0.00 ? ? ? ? ? 58 THR A CG2 19 ATOM 42290 H H . THR A 1 58 ? 7.614 5.938 7.332 1.00 0.00 ? ? ? ? ? 58 THR A H 19 ATOM 42291 H HA . THR A 1 58 ? 9.509 5.721 9.513 1.00 0.00 ? ? ? ? ? 58 THR A HA 19 ATOM 42292 H HB . THR A 1 58 ? 10.380 7.759 8.599 1.00 0.00 ? ? ? ? ? 58 THR A HB 19 ATOM 42293 H HG1 . THR A 1 58 ? 8.932 9.137 7.403 1.00 0.00 ? ? ? ? ? 58 THR A HG1 19 ATOM 42294 H HG21 . THR A 1 58 ? 9.185 7.127 5.984 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 19 ATOM 42295 H HG22 . THR A 1 58 ? 10.889 7.028 6.489 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 19 ATOM 42296 H HG23 . THR A 1 58 ? 9.789 5.663 6.796 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 19 ATOM 42297 N N . ALA A 1 59 ? 6.689 6.577 10.194 1.00 0.00 ? ? ? ? ? 59 ALA A N 19 ATOM 42298 C CA . ALA A 1 59 ? 5.776 7.121 11.185 1.00 0.00 ? ? ? ? ? 59 ALA A CA 19 ATOM 42299 C C . ALA A 1 59 ? 4.710 6.075 11.517 1.00 0.00 ? ? ? ? ? 59 ALA A C 19 ATOM 42300 O O . ALA A 1 59 ? 3.572 6.177 11.063 1.00 0.00 ? ? ? ? ? 59 ALA A O 19 ATOM 42301 C CB . ALA A 1 59 ? 5.170 8.424 10.660 1.00 0.00 ? ? ? ? ? 59 ALA A CB 19 ATOM 42302 H H . ALA A 1 59 ? 6.304 5.863 9.610 1.00 0.00 ? ? ? ? ? 59 ALA A H 19 ATOM 42303 H HA . ALA A 1 59 ? 6.352 7.339 12.084 1.00 0.00 ? ? ? ? ? 59 ALA A HA 19 ATOM 42304 H HB1 . ALA A 1 59 ? 5.926 8.977 10.102 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 19 ATOM 42305 H HB2 . ALA A 1 59 ? 4.330 8.196 10.004 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 19 ATOM 42306 H HB3 . ALA A 1 59 ? 4.823 9.027 11.499 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 19 ATOM 42307 N N . PRO A 1 60 ? 5.128 5.066 12.329 1.00 0.00 ? ? ? ? ? 60 PRO A N 19 ATOM 42308 C CA . PRO A 1 60 ? 4.222 4.003 12.728 1.00 0.00 ? ? ? ? ? 60 PRO A CA 19 ATOM 42309 C C . PRO A 1 60 ? 3.233 4.493 13.788 1.00 0.00 ? ? ? ? ? 60 PRO A C 19 ATOM 42310 O O . PRO A 1 60 ? 2.366 3.740 14.229 1.00 0.00 ? ? ? ? ? 60 PRO A O 19 ATOM 42311 C CB . PRO A 1 60 ? 5.123 2.886 13.228 1.00 0.00 ? ? ? ? ? 60 PRO A CB 19 ATOM 42312 C CG . PRO A 1 60 ? 6.465 3.534 13.525 1.00 0.00 ? ? ? ? ? 60 PRO A CG 19 ATOM 42313 C CD . PRO A 1 60 ? 6.468 4.913 12.886 1.00 0.00 ? ? ? ? ? 60 PRO A CD 19 ATOM 42314 H HA . PRO A 1 60 ? 3.666 3.710 11.950 1.00 0.00 ? ? ? ? ? 60 PRO A HA 19 ATOM 42315 H HB2 . PRO A 1 60 ? 4.708 2.419 14.121 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 19 ATOM 42316 H HB3 . PRO A 1 60 ? 5.226 2.102 12.477 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 19 ATOM 42317 H HG2 . PRO A 1 60 ? 6.621 3.612 14.601 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 19 ATOM 42318 H HG3 . PRO A 1 60 ? 7.279 2.927 13.128 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 19 ATOM 42319 H HD2 . PRO A 1 60 ? 6.683 5.690 13.621 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 19 ATOM 42320 H HD3 . PRO A 1 60 ? 7.230 4.988 12.111 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 19 ATOM 42321 N N . GLU A 1 61 ? 3.397 5.752 14.166 1.00 0.00 ? ? ? ? ? 61 GLU A N 19 ATOM 42322 C CA . GLU A 1 61 ? 2.529 6.352 15.165 1.00 0.00 ? ? ? ? ? 61 GLU A CA 19 ATOM 42323 C C . GLU A 1 61 ? 1.789 7.553 14.574 1.00 0.00 ? ? ? ? ? 61 GLU A C 19 ATOM 42324 O O . GLU A 1 61 ? 1.465 8.500 15.289 1.00 0.00 ? ? ? ? ? 61 GLU A O 19 ATOM 42325 C CB . GLU A 1 61 ? 3.324 6.755 16.409 1.00 0.00 ? ? ? ? ? 61 GLU A CB 19 ATOM 42326 C CG . GLU A 1 61 ? 4.240 7.944 16.113 1.00 0.00 ? ? ? ? ? 61 GLU A CG 19 ATOM 42327 C CD . GLU A 1 61 ? 5.106 8.285 17.328 1.00 0.00 ? ? ? ? ? 61 GLU A CD 19 ATOM 42328 O OE1 . GLU A 1 61 ? 5.001 9.440 17.793 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 19 ATOM 42329 O OE2 . GLU A 1 61 ? 5.852 7.382 17.764 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 19 ATOM 42330 H H . GLU A 1 61 ? 4.104 6.358 13.802 1.00 0.00 ? ? ? ? ? 61 GLU A H 19 ATOM 42331 H HA . GLU A 1 61 ? 1.816 5.573 15.434 1.00 0.00 ? ? ? ? ? 61 GLU A HA 19 ATOM 42332 H HB2 . GLU A 1 61 ? 2.637 7.013 17.216 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 19 ATOM 42333 H HB3 . GLU A 1 61 ? 3.919 5.910 16.755 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 19 ATOM 42334 H HG2 . GLU A 1 61 ? 4.879 7.712 15.261 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 19 ATOM 42335 H HG3 . GLU A 1 61 ? 3.640 8.810 15.835 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 19 ATOM 42336 N N . LYS A 1 62 ? 1.543 7.476 13.275 1.00 0.00 ? ? ? ? ? 62 LYS A N 19 ATOM 42337 C CA . LYS A 1 62 ? 0.848 8.545 12.579 1.00 0.00 ? ? ? ? ? 62 LYS A CA 19 ATOM 42338 C C . LYS A 1 62 ? -0.176 7.940 11.616 1.00 0.00 ? ? ? ? ? 62 LYS A C 19 ATOM 42339 O O . LYS A 1 62 ? -1.323 8.380 11.567 1.00 0.00 ? ? ? ? ? 62 LYS A O 19 ATOM 42340 C CB . LYS A 1 62 ? 1.848 9.484 11.903 1.00 0.00 ? ? ? ? ? 62 LYS A CB 19 ATOM 42341 C CG . LYS A 1 62 ? 2.607 10.315 12.939 1.00 0.00 ? ? ? ? ? 62 LYS A CG 19 ATOM 42342 C CD . LYS A 1 62 ? 3.540 11.320 12.259 1.00 0.00 ? ? ? ? ? 62 LYS A CD 19 ATOM 42343 C CE . LYS A 1 62 ? 4.818 11.521 13.076 1.00 0.00 ? ? ? ? ? 62 LYS A CE 19 ATOM 42344 N NZ . LYS A 1 62 ? 5.148 12.960 13.177 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 19 ATOM 42345 H H . LYS A 1 62 ? 1.811 6.702 12.700 1.00 0.00 ? ? ? ? ? 62 LYS A H 19 ATOM 42346 H HA . LYS A 1 62 ? 0.314 9.129 13.329 1.00 0.00 ? ? ? ? ? 62 LYS A HA 19 ATOM 42347 H HB2 . LYS A 1 62 ? 2.554 8.903 11.309 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 19 ATOM 42348 H HB3 . LYS A 1 62 ? 1.323 10.146 11.214 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 19 ATOM 42349 H HG2 . LYS A 1 62 ? 1.898 10.844 13.576 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 19 ATOM 42350 H HG3 . LYS A 1 62 ? 3.186 9.656 13.586 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 19 ATOM 42351 H HD2 . LYS A 1 62 ? 3.794 10.967 11.260 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 19 ATOM 42352 H HD3 . LYS A 1 62 ? 3.027 12.274 12.140 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 19 ATOM 42353 H HE2 . LYS A 1 62 ? 4.689 11.100 14.073 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 19 ATOM 42354 H HE3 . LYS A 1 62 ? 5.644 10.984 12.608 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 19 ATOM 42355 H HZ1 . LYS A 1 62 ? 4.544 13.394 13.846 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 19 ATOM 42356 H HZ2 . LYS A 1 62 ? 6.099 13.064 13.469 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 19 ATOM 42357 H HZ3 . LYS A 1 62 ? 5.023 13.394 12.285 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 19 ATOM 42358 N N . TYR A 1 63 ? 0.276 6.940 10.874 1.00 0.00 ? ? ? ? ? 63 TYR A N 19 ATOM 42359 C CA . TYR A 1 63 ? -0.586 6.270 9.916 1.00 0.00 ? ? ? ? ? 63 TYR A CA 19 ATOM 42360 C C . TYR A 1 63 ? -1.076 4.928 10.463 1.00 0.00 ? ? ? ? ? 63 TYR A C 19 ATOM 42361 O O . TYR A 1 63 ? -0.276 4.102 10.901 1.00 0.00 ? ? ? ? ? 63 TYR A O 19 ATOM 42362 C CB . TYR A 1 63 ? 0.277 6.017 8.677 1.00 0.00 ? ? ? ? ? 63 TYR A CB 19 ATOM 42363 C CG . TYR A 1 63 ? 0.731 7.293 7.965 1.00 0.00 ? ? ? ? ? 63 TYR A CG 19 ATOM 42364 C CD1 . TYR A 1 63 ? 2.061 7.661 7.989 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 19 ATOM 42365 C CD2 . TYR A 1 63 ? -0.189 8.075 7.297 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 19 ATOM 42366 C CE1 . TYR A 1 63 ? 2.488 8.861 7.319 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 19 ATOM 42367 C CE2 . TYR A 1 63 ? 0.238 9.275 6.626 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 19 ATOM 42368 C CZ . TYR A 1 63 ? 1.556 9.609 6.670 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 19 ATOM 42369 O OH . TYR A 1 63 ? 1.959 10.743 6.037 1.00 0.00 ? ? ? ? ? 63 TYR A OH 19 ATOM 42370 H H . TYR A 1 63 ? 1.211 6.587 10.920 1.00 0.00 ? ? ? ? ? 63 TYR A H 19 ATOM 42371 H HA . TYR A 1 63 ? -1.445 6.913 9.729 1.00 0.00 ? ? ? ? ? 63 TYR A HA 19 ATOM 42372 H HB2 . TYR A 1 63 ? 1.156 5.444 8.970 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 19 ATOM 42373 H HB3 . TYR A 1 63 ? -0.285 5.401 7.975 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 19 ATOM 42374 H HD1 . TYR A 1 63 ? 2.787 7.043 8.517 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 19 ATOM 42375 H HD2 . TYR A 1 63 ? -1.240 7.784 7.278 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 19 ATOM 42376 H HE1 . TYR A 1 63 ? 3.535 9.164 7.330 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 19 ATOM 42377 H HE2 . TYR A 1 63 ? -0.478 9.902 6.095 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 19 ATOM 42378 H HH . TYR A 1 63 ? 2.501 11.308 6.659 1.00 0.00 ? ? ? ? ? 63 TYR A HH 19 ATOM 42379 N N . ARG A 1 64 ? -2.388 4.751 10.421 1.00 0.00 ? ? ? ? ? 64 ARG A N 19 ATOM 42380 C CA . ARG A 1 64 ? -2.995 3.524 10.907 1.00 0.00 ? ? ? ? ? 64 ARG A CA 19 ATOM 42381 C C . ARG A 1 64 ? -3.004 2.463 9.805 1.00 0.00 ? ? ? ? ? 64 ARG A C 19 ATOM 42382 O O . ARG A 1 64 ? -3.925 2.416 8.991 1.00 0.00 ? ? ? ? ? 64 ARG A O 19 ATOM 42383 C CB . ARG A 1 64 ? -4.429 3.768 11.382 1.00 0.00 ? ? ? ? ? 64 ARG A CB 19 ATOM 42384 C CG . ARG A 1 64 ? -4.900 2.642 12.304 1.00 0.00 ? ? ? ? ? 64 ARG A CG 19 ATOM 42385 C CD . ARG A 1 64 ? -5.933 3.153 13.310 1.00 0.00 ? ? ? ? ? 64 ARG A CD 19 ATOM 42386 N NE . ARG A 1 64 ? -7.007 2.151 13.487 1.00 0.00 ? ? ? ? ? 64 ARG A NE 19 ATOM 42387 C CZ . ARG A 1 64 ? -8.135 2.372 14.176 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 19 ATOM 42388 N NH1 . ARG A 1 64 ? -8.344 3.561 14.756 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 19 ATOM 42389 N NH2 . ARG A 1 64 ? -9.055 1.403 14.284 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 19 ATOM 42390 H H . ARG A 1 64 ? -3.032 5.428 10.063 1.00 0.00 ? ? ? ? ? 64 ARG A H 19 ATOM 42391 H HA . ARG A 1 64 ? -2.367 3.215 11.744 1.00 0.00 ? ? ? ? ? 64 ARG A HA 19 ATOM 42392 H HB2 . ARG A 1 64 ? -4.484 4.721 11.909 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 19 ATOM 42393 H HB3 . ARG A 1 64 ? -5.093 3.841 10.521 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 19 ATOM 42394 H HG2 . ARG A 1 64 ? -5.334 1.838 11.709 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 19 ATOM 42395 H HG3 . ARG A 1 64 ? -4.047 2.221 12.835 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 19 ATOM 42396 H HD2 . ARG A 1 64 ? -5.452 3.356 14.267 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 19 ATOM 42397 H HD3 . ARG A 1 64 ? -6.357 4.095 12.962 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 19 ATOM 42398 H HE . ARG A 1 64 ? -6.883 1.252 13.067 1.00 0.00 ? ? ? ? ? 64 ARG A HE 19 ATOM 42399 H HH11 . ARG A 1 64 ? -7.658 4.284 14.675 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 19 ATOM 42400 H HH12 . ARG A 1 64 ? -9.186 3.726 15.270 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 19 ATOM 42401 H HH21 . ARG A 1 64 ? -8.899 0.515 13.851 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 19 ATOM 42402 H HH22 . ARG A 1 64 ? -9.897 1.568 14.798 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 19 ATOM 42403 N N . VAL A 1 65 ? -1.967 1.638 9.813 1.00 0.00 ? ? ? ? ? 65 VAL A N 19 ATOM 42404 C CA . VAL A 1 65 ? -1.844 0.581 8.824 1.00 0.00 ? ? ? ? ? 65 VAL A CA 19 ATOM 42405 C C . VAL A 1 65 ? -2.318 -0.740 9.434 1.00 0.00 ? ? ? ? ? 65 VAL A C 19 ATOM 42406 O O . VAL A 1 65 ? -1.719 -1.240 10.385 1.00 0.00 ? ? ? ? ? 65 VAL A O 19 ATOM 42407 C CB . VAL A 1 65 ? -0.407 0.516 8.303 1.00 0.00 ? ? ? ? ? 65 VAL A CB 19 ATOM 42408 C CG1 . VAL A 1 65 ? 0.318 1.844 8.530 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 19 ATOM 42409 C CG2 . VAL A 1 65 ? 0.358 -0.643 8.945 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 19 ATOM 42410 H H . VAL A 1 65 ? -1.222 1.683 10.479 1.00 0.00 ? ? ? ? ? 65 VAL A H 19 ATOM 42411 H HA . VAL A 1 65 ? -2.495 0.835 7.988 1.00 0.00 ? ? ? ? ? 65 VAL A HA 19 ATOM 42412 H HB . VAL A 1 65 ? -0.448 0.337 7.229 1.00 0.00 ? ? ? ? ? 65 VAL A HB 19 ATOM 42413 H HG11 . VAL A 1 65 ? -0.361 2.670 8.319 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 19 ATOM 42414 H HG12 . VAL A 1 65 ? 0.651 1.904 9.567 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 19 ATOM 42415 H HG13 . VAL A 1 65 ? 1.181 1.905 7.867 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 19 ATOM 42416 H HG21 . VAL A 1 65 ? 1.398 -0.617 8.620 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 19 ATOM 42417 H HG22 . VAL A 1 65 ? 0.314 -0.551 10.030 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 19 ATOM 42418 H HG23 . VAL A 1 65 ? -0.094 -1.588 8.642 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 19 ATOM 42419 N N . LYS A 1 66 ? -3.390 -1.268 8.861 1.00 0.00 ? ? ? ? ? 66 LYS A N 19 ATOM 42420 C CA . LYS A 1 66 ? -3.952 -2.521 9.337 1.00 0.00 ? ? ? ? ? 66 LYS A CA 19 ATOM 42421 C C . LYS A 1 66 ? -4.673 -3.221 8.183 1.00 0.00 ? ? ? ? ? 66 LYS A C 19 ATOM 42422 O O . LYS A 1 66 ? -5.518 -2.622 7.520 1.00 0.00 ? ? ? ? ? 66 LYS A O 19 ATOM 42423 C CB . LYS A 1 66 ? -4.838 -2.281 10.561 1.00 0.00 ? ? ? ? ? 66 LYS A CB 19 ATOM 42424 C CG . LYS A 1 66 ? -5.588 -3.556 10.953 1.00 0.00 ? ? ? ? ? 66 LYS A CG 19 ATOM 42425 C CD . LYS A 1 66 ? -7.031 -3.242 11.352 1.00 0.00 ? ? ? ? ? 66 LYS A CD 19 ATOM 42426 C CE . LYS A 1 66 ? -8.013 -3.729 10.285 1.00 0.00 ? ? ? ? ? 66 LYS A CE 19 ATOM 42427 N NZ . LYS A 1 66 ? -9.337 -4.003 10.885 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 19 ATOM 42428 H H . LYS A 1 66 ? -3.872 -0.855 8.088 1.00 0.00 ? ? ? ? ? 66 LYS A H 19 ATOM 42429 H HA . LYS A 1 66 ? -3.122 -3.150 9.658 1.00 0.00 ? ? ? ? ? 66 LYS A HA 19 ATOM 42430 H HB2 . LYS A 1 66 ? -4.226 -1.943 11.397 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 19 ATOM 42431 H HB3 . LYS A 1 66 ? -5.552 -1.486 10.347 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 19 ATOM 42432 H HG2 . LYS A 1 66 ? -5.581 -4.257 10.119 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 19 ATOM 42433 H HG3 . LYS A 1 66 ? -5.075 -4.043 11.783 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 19 ATOM 42434 H HD2 . LYS A 1 66 ? -7.260 -3.717 12.306 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 19 ATOM 42435 H HD3 . LYS A 1 66 ? -7.147 -2.168 11.495 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 19 ATOM 42436 H HE2 . LYS A 1 66 ? -8.111 -2.976 9.502 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 19 ATOM 42437 H HE3 . LYS A 1 66 ? -7.627 -4.632 9.812 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 19 ATOM 42438 H HZ1 . LYS A 1 66 ? -9.362 -3.641 11.817 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 19 ATOM 42439 H HZ2 . LYS A 1 66 ? -10.049 -3.564 10.338 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 19 ATOM 42440 H HZ3 . LYS A 1 66 ? -9.495 -4.990 10.907 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 19 ATOM 42441 N N . PRO A 1 67 ? -4.304 -4.514 7.975 1.00 0.00 ? ? ? ? ? 67 PRO A N 19 ATOM 42442 C CA . PRO A 1 67 ? -3.296 -5.148 8.807 1.00 0.00 ? ? ? ? ? 67 PRO A CA 19 ATOM 42443 C C . PRO A 1 67 ? -1.895 -4.653 8.443 1.00 0.00 ? ? ? ? ? 67 PRO A C 19 ATOM 42444 O O . PRO A 1 67 ? -1.657 -4.223 7.315 1.00 0.00 ? ? ? ? ? 67 PRO A O 19 ATOM 42445 C CB . PRO A 1 67 ? -3.477 -6.639 8.577 1.00 0.00 ? ? ? ? ? 67 PRO A CB 19 ATOM 42446 C CG . PRO A 1 67 ? -4.262 -6.769 7.282 1.00 0.00 ? ? ? ? ? 67 PRO A CG 19 ATOM 42447 C CD . PRO A 1 67 ? -4.836 -5.402 6.945 1.00 0.00 ? ? ? ? ? 67 PRO A CD 19 ATOM 42448 H HA . PRO A 1 67 ? -3.432 -4.901 9.766 1.00 0.00 ? ? ? ? ? 67 PRO A HA 19 ATOM 42449 H HB2 . PRO A 1 67 ? -2.513 -7.143 8.502 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 19 ATOM 42450 H HB3 . PRO A 1 67 ? -4.013 -7.100 9.407 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 19 ATOM 42451 H HG2 . PRO A 1 67 ? -3.616 -7.121 6.478 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 19 ATOM 42452 H HG3 . PRO A 1 67 ? -5.061 -7.502 7.392 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 19 ATOM 42453 H HD2 . PRO A 1 67 ? -4.532 -5.080 5.949 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 19 ATOM 42454 H HD3 . PRO A 1 67 ? -5.925 -5.416 6.958 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 19 ATOM 42455 N N . SER A 1 68 ? -1.003 -4.729 9.420 1.00 0.00 ? ? ? ? ? 68 SER A N 19 ATOM 42456 C CA . SER A 1 68 ? 0.369 -4.294 9.217 1.00 0.00 ? ? ? ? ? 68 SER A CA 19 ATOM 42457 C C . SER A 1 68 ? 1.312 -5.498 9.263 1.00 0.00 ? ? ? ? ? 68 SER A C 19 ATOM 42458 O O . SER A 1 68 ? 2.444 -5.423 8.787 1.00 0.00 ? ? ? ? ? 68 SER A O 19 ATOM 42459 C CB . SER A 1 68 ? 0.779 -3.258 10.265 1.00 0.00 ? ? ? ? ? 68 SER A CB 19 ATOM 42460 O OG . SER A 1 68 ? 1.055 -3.856 11.528 1.00 0.00 ? ? ? ? ? 68 SER A OG 19 ATOM 42461 H H . SER A 1 68 ? -1.204 -5.079 10.334 1.00 0.00 ? ? ? ? ? 68 SER A H 19 ATOM 42462 H HA . SER A 1 68 ? 0.383 -3.835 8.228 1.00 0.00 ? ? ? ? ? 68 SER A HA 19 ATOM 42463 H HB2 . SER A 1 68 ? 1.662 -2.721 9.918 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 19 ATOM 42464 H HB3 . SER A 1 68 ? -0.017 -2.522 10.378 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 19 ATOM 42465 H HG . SER A 1 68 ? 1.970 -4.259 11.523 1.00 0.00 ? ? ? ? ? 68 SER A HG 19 ATOM 42466 N N . ASN A 1 69 ? 0.811 -6.580 9.841 1.00 0.00 ? ? ? ? ? 69 ASN A N 19 ATOM 42467 C CA . ASN A 1 69 ? 1.595 -7.798 9.956 1.00 0.00 ? ? ? ? ? 69 ASN A CA 19 ATOM 42468 C C . ASN A 1 69 ? 0.684 -9.008 9.737 1.00 0.00 ? ? ? ? ? 69 ASN A C 19 ATOM 42469 O O . ASN A 1 69 ? 0.098 -9.528 10.686 1.00 0.00 ? ? ? ? ? 69 ASN A O 19 ATOM 42470 C CB . ASN A 1 69 ? 2.220 -7.922 11.347 1.00 0.00 ? ? ? ? ? 69 ASN A CB 19 ATOM 42471 C CG . ASN A 1 69 ? 1.148 -7.866 12.437 1.00 0.00 ? ? ? ? ? 69 ASN A CG 19 ATOM 42472 O OD1 . ASN A 1 69 ? -0.024 -7.642 12.180 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 19 ATOM 42473 N ND2 . ASN A 1 69 ? 1.612 -8.083 13.664 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 19 ATOM 42474 H H . ASN A 1 69 ? -0.111 -6.632 10.226 1.00 0.00 ? ? ? ? ? 69 ASN A H 19 ATOM 42475 H HA . ASN A 1 69 ? 2.367 -7.714 9.191 1.00 0.00 ? ? ? ? ? 69 ASN A HA 19 ATOM 42476 H HB2 . ASN A 1 69 ? 2.770 -8.860 11.420 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 19 ATOM 42477 H HB3 . ASN A 1 69 ? 2.940 -7.117 11.499 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 19 ATOM 42478 H HD21 . ASN A 1 69 ? 2.586 -8.261 13.806 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 19 ATOM 42479 H HD22 . ASN A 1 69 ? 0.988 -8.067 14.445 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 19 ATOM 42480 N N . SER A 1 70 ? 0.593 -9.421 8.482 1.00 0.00 ? ? ? ? ? 70 SER A N 19 ATOM 42481 C CA . SER A 1 70 ? -0.237 -10.560 8.127 1.00 0.00 ? ? ? ? ? 70 SER A CA 19 ATOM 42482 C C . SER A 1 70 ? 0.251 -11.174 6.814 1.00 0.00 ? ? ? ? ? 70 SER A C 19 ATOM 42483 O O . SER A 1 70 ? 1.337 -10.847 6.337 1.00 0.00 ? ? ? ? ? 70 SER A O 19 ATOM 42484 C CB . SER A 1 70 ? -1.707 -10.155 8.009 1.00 0.00 ? ? ? ? ? 70 SER A CB 19 ATOM 42485 O OG . SER A 1 70 ? -2.556 -10.993 8.788 1.00 0.00 ? ? ? ? ? 70 SER A OG 19 ATOM 42486 H H . SER A 1 70 ? 1.072 -8.992 7.716 1.00 0.00 ? ? ? ? ? 70 SER A H 19 ATOM 42487 H HA . SER A 1 70 ? -0.121 -11.268 8.947 1.00 0.00 ? ? ? ? ? 70 SER A HA 19 ATOM 42488 H HB2 . SER A 1 70 ? -1.825 -9.120 8.331 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 19 ATOM 42489 H HB3 . SER A 1 70 ? -2.013 -10.200 6.964 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 19 ATOM 42490 H HG . SER A 1 70 ? -2.558 -10.688 9.741 1.00 0.00 ? ? ? ? ? 70 SER A HG 19 ATOM 42491 N N . SER A 1 71 ? -0.574 -12.053 6.266 1.00 0.00 ? ? ? ? ? 71 SER A N 19 ATOM 42492 C CA . SER A 1 71 ? -0.240 -12.716 5.017 1.00 0.00 ? ? ? ? ? 71 SER A CA 19 ATOM 42493 C C . SER A 1 71 ? -1.478 -12.800 4.121 1.00 0.00 ? ? ? ? ? 71 SER A C 19 ATOM 42494 O O . SER A 1 71 ? -2.582 -12.465 4.549 1.00 0.00 ? ? ? ? ? 71 SER A O 19 ATOM 42495 C CB . SER A 1 71 ? 0.327 -14.114 5.270 1.00 0.00 ? ? ? ? ? 71 SER A CB 19 ATOM 42496 O OG . SER A 1 71 ? 0.789 -14.269 6.609 1.00 0.00 ? ? ? ? ? 71 SER A OG 19 ATOM 42497 H H . SER A 1 71 ? -1.456 -12.314 6.660 1.00 0.00 ? ? ? ? ? 71 SER A H 19 ATOM 42498 H HA . SER A 1 71 ? 0.525 -12.092 4.554 1.00 0.00 ? ? ? ? ? 71 SER A HA 19 ATOM 42499 H HB2 . SER A 1 71 ? -0.440 -14.860 5.062 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 19 ATOM 42500 H HB3 . SER A 1 71 ? 1.150 -14.302 4.579 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 19 ATOM 42501 H HG . SER A 1 71 ? 0.855 -13.376 7.053 1.00 0.00 ? ? ? ? ? 71 SER A HG 19 ATOM 42502 N N . CYS A 1 72 ? -1.253 -13.249 2.895 1.00 0.00 ? ? ? ? ? 72 CYS A N 19 ATOM 42503 C CA . CYS A 1 72 ? -2.336 -13.381 1.936 1.00 0.00 ? ? ? ? ? 72 CYS A CA 19 ATOM 42504 C C . CYS A 1 72 ? -2.200 -14.737 1.241 1.00 0.00 ? ? ? ? ? 72 CYS A C 19 ATOM 42505 O O . CYS A 1 72 ? -1.182 -15.016 0.610 1.00 0.00 ? ? ? ? ? 72 CYS A O 19 ATOM 42506 C CB . CYS A 1 72 ? -2.348 -12.225 0.933 1.00 0.00 ? ? ? ? ? 72 CYS A CB 19 ATOM 42507 S SG . CYS A 1 72 ? -3.664 -12.489 -0.310 1.00 0.00 ? ? ? ? ? 72 CYS A SG 19 ATOM 42508 H H . CYS A 1 72 ? -0.352 -13.519 2.555 1.00 0.00 ? ? ? ? ? 72 CYS A H 19 ATOM 42509 H HA . CYS A 1 72 ? -3.265 -13.328 2.503 1.00 0.00 ? ? ? ? ? 72 CYS A HA 19 ATOM 42510 H HB2 . CYS A 1 72 ? -2.512 -11.282 1.454 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 19 ATOM 42511 H HB3 . CYS A 1 72 ? -1.379 -12.152 0.439 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 19 ATOM 42512 H HG . CYS A 1 72 ? -2.884 -12.326 -1.375 1.00 0.00 ? ? ? ? ? 72 CYS A HG 19 ATOM 42513 N N . ASP A 1 73 ? -3.241 -15.545 1.382 1.00 0.00 ? ? ? ? ? 73 ASP A N 19 ATOM 42514 C CA . ASP A 1 73 ? -3.251 -16.866 0.776 1.00 0.00 ? ? ? ? ? 73 ASP A CA 19 ATOM 42515 C C . ASP A 1 73 ? -2.851 -16.750 -0.696 1.00 0.00 ? ? ? ? ? 73 ASP A C 19 ATOM 42516 O O . ASP A 1 73 ? -2.934 -15.672 -1.282 1.00 0.00 ? ? ? ? ? 73 ASP A O 19 ATOM 42517 C CB . ASP A 1 73 ? -4.646 -17.490 0.839 1.00 0.00 ? ? ? ? ? 73 ASP A CB 19 ATOM 42518 C CG . ASP A 1 73 ? -5.092 -17.937 2.233 1.00 0.00 ? ? ? ? ? 73 ASP A CG 19 ATOM 42519 O OD1 . ASP A 1 73 ? -5.513 -19.109 2.346 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 19 ATOM 42520 O OD2 . ASP A 1 73 ? -5.002 -17.097 3.154 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 19 ATOM 42521 H H . ASP A 1 73 ? -4.065 -15.311 1.898 1.00 0.00 ? ? ? ? ? 73 ASP A H 19 ATOM 42522 H HA . ASP A 1 73 ? -2.539 -17.452 1.357 1.00 0.00 ? ? ? ? ? 73 ASP A HA 19 ATOM 42523 H HB2 . ASP A 1 73 ? -5.368 -16.769 0.457 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 19 ATOM 42524 H HB3 . ASP A 1 73 ? -4.672 -18.352 0.172 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 19 ATOM 42525 N N . PRO A 1 74 ? -2.414 -17.905 -1.265 1.00 0.00 ? ? ? ? ? 74 PRO A N 19 ATOM 42526 C CA . PRO A 1 74 ? -2.000 -17.943 -2.658 1.00 0.00 ? ? ? ? ? 74 PRO A CA 19 ATOM 42527 C C . PRO A 1 74 ? -3.212 -17.901 -3.591 1.00 0.00 ? ? ? ? ? 74 PRO A C 19 ATOM 42528 O O . PRO A 1 74 ? -4.065 -18.787 -3.548 1.00 0.00 ? ? ? ? ? 74 PRO A O 19 ATOM 42529 C CB . PRO A 1 74 ? -1.191 -19.222 -2.793 1.00 0.00 ? ? ? ? ? 74 PRO A CB 19 ATOM 42530 C CG . PRO A 1 74 ? -1.568 -20.083 -1.598 1.00 0.00 ? ? ? ? ? 74 PRO A CG 19 ATOM 42531 C CD . PRO A 1 74 ? -2.302 -19.200 -0.602 1.00 0.00 ? ? ? ? ? 74 PRO A CD 19 ATOM 42532 H HA . PRO A 1 74 ? -1.456 -17.134 -2.881 1.00 0.00 ? ? ? ? ? 74 PRO A HA 19 ATOM 42533 H HB2 . PRO A 1 74 ? -1.419 -19.732 -3.729 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 19 ATOM 42534 H HB3 . PRO A 1 74 ? -0.122 -19.009 -2.799 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 19 ATOM 42535 H HG2 . PRO A 1 74 ? -2.202 -20.913 -1.911 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 19 ATOM 42536 H HG3 . PRO A 1 74 ? -0.678 -20.515 -1.143 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 19 ATOM 42537 H HD2 . PRO A 1 74 ? -3.283 -19.607 -0.359 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 19 ATOM 42538 H HD3 . PRO A 1 74 ? -1.750 -19.119 0.335 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 19 ATOM 42539 N N . GLY A 1 75 ? -3.251 -16.862 -4.413 1.00 0.00 ? ? ? ? ? 75 GLY A N 19 ATOM 42540 C CA . GLY A 1 75 ? -4.344 -16.693 -5.354 1.00 0.00 ? ? ? ? ? 75 GLY A CA 19 ATOM 42541 C C . GLY A 1 75 ? -5.430 -15.782 -4.777 1.00 0.00 ? ? ? ? ? 75 GLY A C 19 ATOM 42542 O O . GLY A 1 75 ? -6.581 -15.833 -5.207 1.00 0.00 ? ? ? ? ? 75 GLY A O 19 ATOM 42543 H H . GLY A 1 75 ? -2.554 -16.146 -4.442 1.00 0.00 ? ? ? ? ? 75 GLY A H 19 ATOM 42544 H HA2 . GLY A 1 75 ? -3.966 -16.269 -6.284 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 19 ATOM 42545 H HA3 . GLY A 1 75 ? -4.772 -17.665 -5.598 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 19 ATOM 42546 N N . ALA A 1 76 ? -5.024 -14.970 -3.812 1.00 0.00 ? ? ? ? ? 76 ALA A N 19 ATOM 42547 C CA . ALA A 1 76 ? -5.947 -14.049 -3.171 1.00 0.00 ? ? ? ? ? 76 ALA A CA 19 ATOM 42548 C C . ALA A 1 76 ? -5.264 -12.692 -2.992 1.00 0.00 ? ? ? ? ? 76 ALA A C 19 ATOM 42549 O O . ALA A 1 76 ? -4.117 -12.511 -3.398 1.00 0.00 ? ? ? ? ? 76 ALA A O 19 ATOM 42550 C CB . ALA A 1 76 ? -6.421 -14.643 -1.843 1.00 0.00 ? ? ? ? ? 76 ALA A CB 19 ATOM 42551 H H . ALA A 1 76 ? -4.085 -14.935 -3.468 1.00 0.00 ? ? ? ? ? 76 ALA A H 19 ATOM 42552 H HA . ALA A 1 76 ? -6.807 -13.930 -3.830 1.00 0.00 ? ? ? ? ? 76 ALA A HA 19 ATOM 42553 H HB1 . ALA A 1 76 ? -7.485 -14.873 -1.907 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 19 ATOM 42554 H HB2 . ALA A 1 76 ? -5.864 -15.556 -1.634 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 19 ATOM 42555 H HB3 . ALA A 1 76 ? -6.253 -13.923 -1.042 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 19 ATOM 42556 N N . SER A 1 77 ? -5.999 -11.772 -2.384 1.00 0.00 ? ? ? ? ? 77 SER A N 19 ATOM 42557 C CA . SER A 1 77 ? -5.479 -10.436 -2.146 1.00 0.00 ? ? ? ? ? 77 SER A CA 19 ATOM 42558 C C . SER A 1 77 ? -5.962 -9.920 -0.789 1.00 0.00 ? ? ? ? ? 77 SER A C 19 ATOM 42559 O O . SER A 1 77 ? -7.106 -10.155 -0.403 1.00 0.00 ? ? ? ? ? 77 SER A O 19 ATOM 42560 C CB . SER A 1 77 ? -5.899 -9.475 -3.260 1.00 0.00 ? ? ? ? ? 77 SER A CB 19 ATOM 42561 O OG . SER A 1 77 ? -7.243 -9.698 -3.678 1.00 0.00 ? ? ? ? ? 77 SER A OG 19 ATOM 42562 H H . SER A 1 77 ? -6.931 -11.927 -2.056 1.00 0.00 ? ? ? ? ? 77 SER A H 19 ATOM 42563 H HA . SER A 1 77 ? -4.394 -10.544 -2.150 1.00 0.00 ? ? ? ? ? 77 SER A HA 19 ATOM 42564 H HB2 . SER A 1 77 ? -5.793 -8.448 -2.911 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 19 ATOM 42565 H HB3 . SER A 1 77 ? -5.230 -9.592 -4.112 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 19 ATOM 42566 H HG . SER A 1 77 ? -7.734 -10.225 -2.985 1.00 0.00 ? ? ? ? ? 77 SER A HG 19 ATOM 42567 N N . ILE A 1 78 ? -5.066 -9.227 -0.102 1.00 0.00 ? ? ? ? ? 78 ILE A N 19 ATOM 42568 C CA . ILE A 1 78 ? -5.387 -8.675 1.203 1.00 0.00 ? ? ? ? ? 78 ILE A CA 19 ATOM 42569 C C . ILE A 1 78 ? -5.610 -7.167 1.075 1.00 0.00 ? ? ? ? ? 78 ILE A C 19 ATOM 42570 O O . ILE A 1 78 ? -5.206 -6.558 0.085 1.00 0.00 ? ? ? ? ? 78 ILE A O 19 ATOM 42571 C CB . ILE A 1 78 ? -4.310 -9.053 2.223 1.00 0.00 ? ? ? ? ? 78 ILE A CB 19 ATOM 42572 C CG1 . ILE A 1 78 ? -4.853 -8.964 3.651 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 19 ATOM 42573 C CG2 . ILE A 1 78 ? -3.053 -8.202 2.034 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 19 ATOM 42574 C CD1 . ILE A 1 78 ? -4.428 -10.181 4.476 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 19 ATOM 42575 H H . ILE A 1 78 ? -4.137 -9.040 -0.423 1.00 0.00 ? ? ? ? ? 78 ILE A H 19 ATOM 42576 H HA . ILE A 1 78 ? -6.318 -9.136 1.532 1.00 0.00 ? ? ? ? ? 78 ILE A HA 19 ATOM 42577 H HB . ILE A 1 78 ? -4.026 -10.091 2.051 1.00 0.00 ? ? ? ? ? 78 ILE A HB 19 ATOM 42578 H HG12 . ILE A 1 78 ? -4.489 -8.053 4.126 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 19 ATOM 42579 H HG13 . ILE A 1 78 ? -5.941 -8.898 3.627 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 19 ATOM 42580 H HG21 . ILE A 1 78 ? -2.757 -7.773 2.991 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 19 ATOM 42581 H HG22 . ILE A 1 78 ? -2.246 -8.827 1.650 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 19 ATOM 42582 H HG23 . ILE A 1 78 ? -3.260 -7.400 1.325 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 19 ATOM 42583 H HD11 . ILE A 1 78 ? -3.934 -10.904 3.828 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 19 ATOM 42584 H HD12 . ILE A 1 78 ? -3.740 -9.865 5.260 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 19 ATOM 42585 H HD13 . ILE A 1 78 ? -5.308 -10.639 4.928 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 19 ATOM 42586 N N . ASP A 1 79 ? -6.253 -6.608 2.089 1.00 0.00 ? ? ? ? ? 79 ASP A N 19 ATOM 42587 C CA . ASP A 1 79 ? -6.535 -5.183 2.102 1.00 0.00 ? ? ? ? ? 79 ASP A CA 19 ATOM 42588 C C . ASP A 1 79 ? -5.833 -4.539 3.299 1.00 0.00 ? ? ? ? ? 79 ASP A C 19 ATOM 42589 O O . ASP A 1 79 ? -6.125 -4.870 4.447 1.00 0.00 ? ? ? ? ? 79 ASP A O 19 ATOM 42590 C CB . ASP A 1 79 ? -8.036 -4.919 2.237 1.00 0.00 ? ? ? ? ? 79 ASP A CB 19 ATOM 42591 C CG . ASP A 1 79 ? -8.846 -5.122 0.955 1.00 0.00 ? ? ? ? ? 79 ASP A CG 19 ATOM 42592 O OD1 . ASP A 1 79 ? -9.597 -6.121 0.910 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 19 ATOM 42593 O OD2 . ASP A 1 79 ? -8.697 -4.274 0.049 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 19 ATOM 42594 H H . ASP A 1 79 ? -6.579 -7.110 2.890 1.00 0.00 ? ? ? ? ? 79 ASP A H 19 ATOM 42595 H HA . ASP A 1 79 ? -6.162 -4.808 1.148 1.00 0.00 ? ? ? ? ? 79 ASP A HA 19 ATOM 42596 H HB2 . ASP A 1 79 ? -8.437 -5.575 3.010 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 19 ATOM 42597 H HB3 . ASP A 1 79 ? -8.181 -3.896 2.582 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 19 ATOM 42598 N N . ILE A 1 80 ? -4.919 -3.630 2.989 1.00 0.00 ? ? ? ? ? 80 ILE A N 19 ATOM 42599 C CA . ILE A 1 80 ? -4.172 -2.937 4.025 1.00 0.00 ? ? ? ? ? 80 ILE A CA 19 ATOM 42600 C C . ILE A 1 80 ? -4.616 -1.474 4.075 1.00 0.00 ? ? ? ? ? 80 ILE A C 19 ATOM 42601 O O . ILE A 1 80 ? -4.139 -0.650 3.295 1.00 0.00 ? ? ? ? ? 80 ILE A O 19 ATOM 42602 C CB . ILE A 1 80 ? -2.668 -3.117 3.813 1.00 0.00 ? ? ? ? ? 80 ILE A CB 19 ATOM 42603 C CG1 . ILE A 1 80 ? -2.350 -4.528 3.314 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 19 ATOM 42604 C CG2 . ILE A 1 80 ? -1.890 -2.770 5.084 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 19 ATOM 42605 C CD1 . ILE A 1 80 ? -2.684 -5.575 4.378 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 19 ATOM 42606 H H . ILE A 1 80 ? -4.687 -3.367 2.053 1.00 0.00 ? ? ? ? ? 80 ILE A H 19 ATOM 42607 H HA . ILE A 1 80 ? -4.422 -3.406 4.977 1.00 0.00 ? ? ? ? ? 80 ILE A HA 19 ATOM 42608 H HB . ILE A 1 80 ? -2.347 -2.421 3.038 1.00 0.00 ? ? ? ? ? 80 ILE A HB 19 ATOM 42609 H HG12 . ILE A 1 80 ? -2.917 -4.733 2.406 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 19 ATOM 42610 H HG13 . ILE A 1 80 ? -1.294 -4.595 3.051 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 19 ATOM 42611 H HG21 . ILE A 1 80 ? -2.581 -2.689 5.923 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 19 ATOM 42612 H HG22 . ILE A 1 80 ? -1.160 -3.554 5.289 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 19 ATOM 42613 H HG23 . ILE A 1 80 ? -1.373 -1.820 4.945 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 19 ATOM 42614 H HD11 . ILE A 1 80 ? -2.495 -5.160 5.368 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 19 ATOM 42615 H HD12 . ILE A 1 80 ? -3.735 -5.854 4.296 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 19 ATOM 42616 H HD13 . ILE A 1 80 ? -2.061 -6.457 4.228 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 19 ATOM 42617 N N . ILE A 1 81 ? -5.522 -1.194 4.999 1.00 0.00 ? ? ? ? ? 81 ILE A N 19 ATOM 42618 C CA . ILE A 1 81 ? -6.035 0.156 5.161 1.00 0.00 ? ? ? ? ? 81 ILE A CA 19 ATOM 42619 C C . ILE A 1 81 ? -4.955 1.035 5.793 1.00 0.00 ? ? ? ? ? 81 ILE A C 19 ATOM 42620 O O . ILE A 1 81 ? -4.185 0.571 6.633 1.00 0.00 ? ? ? ? ? 81 ILE A O 19 ATOM 42621 C CB . ILE A 1 81 ? -7.350 0.140 5.943 1.00 0.00 ? ? ? ? ? 81 ILE A CB 19 ATOM 42622 C CG1 . ILE A 1 81 ? -8.491 -0.413 5.086 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 19 ATOM 42623 C CG2 . ILE A 1 81 ? -7.673 1.527 6.502 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 19 ATOM 42624 C CD1 . ILE A 1 81 ? -8.647 -1.921 5.287 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 19 ATOM 42625 H H . ILE A 1 81 ? -5.905 -1.870 5.630 1.00 0.00 ? ? ? ? ? 81 ILE A H 19 ATOM 42626 H HA . ILE A 1 81 ? -6.257 0.542 4.166 1.00 0.00 ? ? ? ? ? 81 ILE A HA 19 ATOM 42627 H HB . ILE A 1 81 ? -7.233 -0.531 6.794 1.00 0.00 ? ? ? ? ? 81 ILE A HB 19 ATOM 42628 H HG12 . ILE A 1 81 ? -9.422 0.091 5.345 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 19 ATOM 42629 H HG13 . ILE A 1 81 ? -8.296 -0.201 4.034 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 19 ATOM 42630 H HG21 . ILE A 1 81 ? -7.636 2.260 5.696 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 19 ATOM 42631 H HG22 . ILE A 1 81 ? -8.671 1.519 6.940 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 19 ATOM 42632 H HG23 . ILE A 1 81 ? -6.942 1.790 7.266 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 19 ATOM 42633 H HD11 . ILE A 1 81 ? -7.769 -2.312 5.801 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 19 ATOM 42634 H HD12 . ILE A 1 81 ? -9.536 -2.118 5.887 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 19 ATOM 42635 H HD13 . ILE A 1 81 ? -8.749 -2.409 4.318 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 19 ATOM 42636 N N . VAL A 1 82 ? -4.932 2.289 5.365 1.00 0.00 ? ? ? ? ? 82 VAL A N 19 ATOM 42637 C CA . VAL A 1 82 ? -3.958 3.237 5.879 1.00 0.00 ? ? ? ? ? 82 VAL A CA 19 ATOM 42638 C C . VAL A 1 82 ? -4.656 4.565 6.181 1.00 0.00 ? ? ? ? ? 82 VAL A C 19 ATOM 42639 O O . VAL A 1 82 ? -4.870 5.377 5.282 1.00 0.00 ? ? ? ? ? 82 VAL A O 19 ATOM 42640 C CB . VAL A 1 82 ? -2.798 3.383 4.893 1.00 0.00 ? ? ? ? ? 82 VAL A CB 19 ATOM 42641 C CG1 . VAL A 1 82 ? -1.775 4.403 5.396 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 19 ATOM 42642 C CG2 . VAL A 1 82 ? -2.136 2.030 4.621 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 19 ATOM 42643 H H . VAL A 1 82 ? -5.562 2.658 4.682 1.00 0.00 ? ? ? ? ? 82 VAL A H 19 ATOM 42644 H HA . VAL A 1 82 ? -3.561 2.830 6.809 1.00 0.00 ? ? ? ? ? 82 VAL A HA 19 ATOM 42645 H HB . VAL A 1 82 ? -3.204 3.752 3.951 1.00 0.00 ? ? ? ? ? 82 VAL A HB 19 ATOM 42646 H HG11 . VAL A 1 82 ? -1.121 3.930 6.129 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 19 ATOM 42647 H HG12 . VAL A 1 82 ? -1.179 4.764 4.557 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 19 ATOM 42648 H HG13 . VAL A 1 82 ? -2.295 5.241 5.860 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 19 ATOM 42649 H HG21 . VAL A 1 82 ? -1.607 1.699 5.515 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 19 ATOM 42650 H HG22 . VAL A 1 82 ? -2.900 1.298 4.358 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 19 ATOM 42651 H HG23 . VAL A 1 82 ? -1.430 2.130 3.797 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 19 ATOM 42652 N N . SER A 1 83 ? -4.992 4.745 7.450 1.00 0.00 ? ? ? ? ? 83 SER A N 19 ATOM 42653 C CA . SER A 1 83 ? -5.661 5.960 7.882 1.00 0.00 ? ? ? ? ? 83 SER A CA 19 ATOM 42654 C C . SER A 1 83 ? -4.887 6.603 9.035 1.00 0.00 ? ? ? ? ? 83 SER A C 19 ATOM 42655 O O . SER A 1 83 ? -4.707 5.989 10.085 1.00 0.00 ? ? ? ? ? 83 SER A O 19 ATOM 42656 C CB . SER A 1 83 ? -7.103 5.674 8.306 1.00 0.00 ? ? ? ? ? 83 SER A CB 19 ATOM 42657 O OG . SER A 1 83 ? -7.529 4.374 7.907 1.00 0.00 ? ? ? ? ? 83 SER A OG 19 ATOM 42658 H H . SER A 1 83 ? -4.814 4.080 8.176 1.00 0.00 ? ? ? ? ? 83 SER A H 19 ATOM 42659 H HA . SER A 1 83 ? -5.662 6.614 7.010 1.00 0.00 ? ? ? ? ? 83 SER A HA 19 ATOM 42660 H HB2 . SER A 1 83 ? -7.188 5.767 9.389 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 19 ATOM 42661 H HB3 . SER A 1 83 ? -7.765 6.422 7.869 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 19 ATOM 42662 H HG . SER A 1 83 ? -8.520 4.365 7.773 1.00 0.00 ? ? ? ? ? 83 SER A HG 19 ATOM 42663 N N . PRO A 1 84 ? -4.437 7.863 8.793 1.00 0.00 ? ? ? ? ? 84 PRO A N 19 ATOM 42664 C CA . PRO A 1 84 ? -3.687 8.596 9.798 1.00 0.00 ? ? ? ? ? 84 PRO A CA 19 ATOM 42665 C C . PRO A 1 84 ? -4.608 9.101 10.911 1.00 0.00 ? ? ? ? ? 84 PRO A C 19 ATOM 42666 O O . PRO A 1 84 ? -5.827 8.967 10.820 1.00 0.00 ? ? ? ? ? 84 PRO A O 19 ATOM 42667 C CB . PRO A 1 84 ? -3.003 9.720 9.037 1.00 0.00 ? ? ? ? ? 84 PRO A CB 19 ATOM 42668 C CG . PRO A 1 84 ? -3.760 9.856 7.726 1.00 0.00 ? ? ? ? ? 84 PRO A CG 19 ATOM 42669 C CD . PRO A 1 84 ? -4.632 8.622 7.561 1.00 0.00 ? ? ? ? ? 84 PRO A CD 19 ATOM 42670 H HA . PRO A 1 84 ? -3.024 7.994 10.244 1.00 0.00 ? ? ? ? ? 84 PRO A HA 19 ATOM 42671 H HB2 . PRO A 1 84 ? -3.034 10.651 9.604 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 19 ATOM 42672 H HB3 . PRO A 1 84 ? -1.953 9.490 8.860 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 19 ATOM 42673 H HG2 . PRO A 1 84 ? -4.373 10.758 7.731 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 19 ATOM 42674 H HG3 . PRO A 1 84 ? -3.065 9.948 6.892 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 19 ATOM 42675 H HD2 . PRO A 1 84 ? -5.679 8.892 7.422 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 19 ATOM 42676 H HD3 . PRO A 1 84 ? -4.334 8.041 6.687 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 19 ATOM 42677 N N . HIS A 1 85 ? -3.989 9.670 11.935 1.00 0.00 ? ? ? ? ? 85 HIS A N 19 ATOM 42678 C CA . HIS A 1 85 ? -4.738 10.195 13.064 1.00 0.00 ? ? ? ? ? 85 HIS A CA 19 ATOM 42679 C C . HIS A 1 85 ? -5.870 11.090 12.557 1.00 0.00 ? ? ? ? ? 85 HIS A C 19 ATOM 42680 O O . HIS A 1 85 ? -5.659 11.930 11.683 1.00 0.00 ? ? ? ? ? 85 HIS A O 19 ATOM 42681 C CB . HIS A 1 85 ? -3.809 10.912 14.045 1.00 0.00 ? ? ? ? ? 85 HIS A CB 19 ATOM 42682 C CG . HIS A 1 85 ? -3.406 10.073 15.234 1.00 0.00 ? ? ? ? ? 85 HIS A CG 19 ATOM 42683 N ND1 . HIS A 1 85 ? -4.252 9.148 15.821 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 19 ATOM 42684 C CD2 . HIS A 1 85 ? -2.239 10.029 15.939 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 19 ATOM 42685 C CE1 . HIS A 1 85 ? -3.613 8.579 16.832 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 19 ATOM 42686 N NE2 . HIS A 1 85 ? -2.366 9.127 16.904 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 19 ATOM 42687 H H . HIS A 1 85 ? -2.997 9.774 12.001 1.00 0.00 ? ? ? ? ? 85 HIS A H 19 ATOM 42688 H HA . HIS A 1 85 ? -5.168 9.337 13.580 1.00 0.00 ? ? ? ? ? 85 HIS A HA 19 ATOM 42689 H HB2 . HIS A 1 85 ? -2.911 11.228 13.515 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 19 ATOM 42690 H HB3 . HIS A 1 85 ? -4.303 11.816 14.402 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 19 ATOM 42691 H HD1 . HIS A 1 85 ? -5.187 8.944 15.530 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 19 ATOM 42692 H HD2 . HIS A 1 85 ? -1.353 10.632 15.743 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 19 ATOM 42693 H HE1 . HIS A 1 85 ? -4.013 7.808 17.491 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 19 ATOM 42694 N N . GLY A 1 86 ? -7.048 10.880 13.126 1.00 0.00 ? ? ? ? ? 86 GLY A N 19 ATOM 42695 C CA . GLY A 1 86 ? -8.214 11.657 12.743 1.00 0.00 ? ? ? ? ? 86 GLY A CA 19 ATOM 42696 C C . GLY A 1 86 ? -8.037 13.131 13.113 1.00 0.00 ? ? ? ? ? 86 GLY A C 19 ATOM 42697 O O . GLY A 1 86 ? -8.441 13.556 14.195 1.00 0.00 ? ? ? ? ? 86 GLY A O 19 ATOM 42698 H H . GLY A 1 86 ? -7.212 10.195 13.836 1.00 0.00 ? ? ? ? ? 86 GLY A H 19 ATOM 42699 H HA2 . GLY A 1 86 ? -8.380 11.566 11.669 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 19 ATOM 42700 H HA3 . GLY A 1 86 ? -9.100 11.259 13.237 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 19 ATOM 42701 N N . GLY A 1 87 ? -7.432 13.870 12.195 1.00 0.00 ? ? ? ? ? 87 GLY A N 19 ATOM 42702 C CA . GLY A 1 87 ? -7.196 15.288 12.412 1.00 0.00 ? ? ? ? ? 87 GLY A CA 19 ATOM 42703 C C . GLY A 1 87 ? -6.031 15.787 11.554 1.00 0.00 ? ? ? ? ? 87 GLY A C 19 ATOM 42704 O O . GLY A 1 87 ? -6.237 16.508 10.579 1.00 0.00 ? ? ? ? ? 87 GLY A O 19 ATOM 42705 H H . GLY A 1 87 ? -7.106 13.517 11.318 1.00 0.00 ? ? ? ? ? 87 GLY A H 19 ATOM 42706 H HA2 . GLY A 1 87 ? -8.097 15.851 12.171 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 19 ATOM 42707 H HA3 . GLY A 1 87 ? -6.980 15.467 13.465 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 19 ATOM 42708 N N . LEU A 1 88 ? -4.832 15.383 11.948 1.00 0.00 ? ? ? ? ? 88 LEU A N 19 ATOM 42709 C CA . LEU A 1 88 ? -3.634 15.780 11.228 1.00 0.00 ? ? ? ? ? 88 LEU A CA 19 ATOM 42710 C C . LEU A 1 88 ? -3.809 15.462 9.742 1.00 0.00 ? ? ? ? ? 88 LEU A C 19 ATOM 42711 O O . LEU A 1 88 ? -4.865 14.989 9.325 1.00 0.00 ? ? ? ? ? 88 LEU A O 19 ATOM 42712 C CB . LEU A 1 88 ? -2.395 15.137 11.853 1.00 0.00 ? ? ? ? ? 88 LEU A CB 19 ATOM 42713 C CG . LEU A 1 88 ? -2.444 13.618 12.028 1.00 0.00 ? ? ? ? ? 88 LEU A CG 19 ATOM 42714 C CD1 . LEU A 1 88 ? -2.101 12.904 10.719 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 19 ATOM 42715 C CD2 . LEU A 1 88 ? -1.541 13.169 13.179 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 19 ATOM 42716 H H . LEU A 1 88 ? -4.673 14.796 12.742 1.00 0.00 ? ? ? ? ? 88 LEU A H 19 ATOM 42717 H HA . LEU A 1 88 ? -3.529 16.859 11.340 1.00 0.00 ? ? ? ? ? 88 LEU A HA 19 ATOM 42718 H HB2 . LEU A 1 88 ? -1.531 15.384 11.236 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 19 ATOM 42719 H HB3 . LEU A 1 88 ? -2.229 15.590 12.830 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 19 ATOM 42720 H HG . LEU A 1 88 ? -3.464 13.337 12.291 1.00 0.00 ? ? ? ? ? 88 LEU A HG 19 ATOM 42721 H HD11 . LEU A 1 88 ? -1.203 13.346 10.289 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 19 ATOM 42722 H HD12 . LEU A 1 88 ? -1.927 11.846 10.917 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 19 ATOM 42723 H HD13 . LEU A 1 88 ? -2.930 13.010 10.020 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 19 ATOM 42724 H HD21 . LEU A 1 88 ? -2.142 13.022 14.077 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 19 ATOM 42725 H HD22 . LEU A 1 88 ? -1.051 12.233 12.913 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 19 ATOM 42726 H HD23 . LEU A 1 88 ? -0.787 13.933 13.369 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 19 ATOM 42727 N N . THR A 1 89 ? -2.757 15.734 8.983 1.00 0.00 ? ? ? ? ? 89 THR A N 19 ATOM 42728 C CA . THR A 1 89 ? -2.781 15.483 7.552 1.00 0.00 ? ? ? ? ? 89 THR A CA 19 ATOM 42729 C C . THR A 1 89 ? -1.929 14.258 7.212 1.00 0.00 ? ? ? ? ? 89 THR A C 19 ATOM 42730 O O . THR A 1 89 ? -1.544 13.499 8.100 1.00 0.00 ? ? ? ? ? 89 THR A O 19 ATOM 42731 C CB . THR A 1 89 ? -2.325 16.757 6.840 1.00 0.00 ? ? ? ? ? 89 THR A CB 19 ATOM 42732 O OG1 . THR A 1 89 ? -0.980 16.937 7.278 1.00 0.00 ? ? ? ? ? 89 THR A OG1 19 ATOM 42733 C CG2 . THR A 1 89 ? -3.052 18.004 7.349 1.00 0.00 ? ? ? ? ? 89 THR A CG2 19 ATOM 42734 H H . THR A 1 89 ? -1.902 16.119 9.331 1.00 0.00 ? ? ? ? ? 89 THR A H 19 ATOM 42735 H HA . THR A 1 89 ? -3.806 15.250 7.262 1.00 0.00 ? ? ? ? ? 89 THR A HA 19 ATOM 42736 H HB . THR A 1 89 ? -2.430 16.659 5.760 1.00 0.00 ? ? ? ? ? 89 THR A HB 19 ATOM 42737 H HG1 . THR A 1 89 ? -0.432 16.137 7.036 1.00 0.00 ? ? ? ? ? 89 THR A HG1 19 ATOM 42738 H HG21 . THR A 1 89 ? -4.071 18.013 6.963 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 19 ATOM 42739 H HG22 . THR A 1 89 ? -3.075 17.992 8.438 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 19 ATOM 42740 H HG23 . THR A 1 89 ? -2.527 18.896 7.006 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 19 ATOM 42741 N N . VAL A 1 90 ? -1.660 14.104 5.924 1.00 0.00 ? ? ? ? ? 90 VAL A N 19 ATOM 42742 C CA . VAL A 1 90 ? -0.861 12.985 5.455 1.00 0.00 ? ? ? ? ? 90 VAL A CA 19 ATOM 42743 C C . VAL A 1 90 ? 0.470 13.507 4.910 1.00 0.00 ? ? ? ? ? 90 VAL A C 19 ATOM 42744 O O . VAL A 1 90 ? 1.336 12.724 4.522 1.00 0.00 ? ? ? ? ? 90 VAL A O 19 ATOM 42745 C CB . VAL A 1 90 ? -1.651 12.172 4.427 1.00 0.00 ? ? ? ? ? 90 VAL A CB 19 ATOM 42746 C CG1 . VAL A 1 90 ? -3.143 12.162 4.765 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 19 ATOM 42747 C CG2 . VAL A 1 90 ? -1.413 12.700 3.011 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 19 ATOM 42748 H H . VAL A 1 90 ? -1.978 14.726 5.208 1.00 0.00 ? ? ? ? ? 90 VAL A H 19 ATOM 42749 H HA . VAL A 1 90 ? -0.661 12.342 6.312 1.00 0.00 ? ? ? ? ? 90 VAL A HA 19 ATOM 42750 H HB . VAL A 1 90 ? -1.291 11.144 4.466 1.00 0.00 ? ? ? ? ? 90 VAL A HB 19 ATOM 42751 H HG11 . VAL A 1 90 ? -3.293 11.677 5.730 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 19 ATOM 42752 H HG12 . VAL A 1 90 ? -3.512 13.186 4.813 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 19 ATOM 42753 H HG13 . VAL A 1 90 ? -3.686 11.615 3.995 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 19 ATOM 42754 H HG21 . VAL A 1 90 ? -2.275 12.466 2.386 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 19 ATOM 42755 H HG22 . VAL A 1 90 ? -1.272 13.780 3.045 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 19 ATOM 42756 H HG23 . VAL A 1 90 ? -0.523 12.230 2.593 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 19 ATOM 42757 N N . SER A 1 91 ? 0.591 14.826 4.897 1.00 0.00 ? ? ? ? ? 91 SER A N 19 ATOM 42758 C CA . SER A 1 91 ? 1.801 15.462 4.406 1.00 0.00 ? ? ? ? ? 91 SER A CA 19 ATOM 42759 C C . SER A 1 91 ? 2.295 14.746 3.147 1.00 0.00 ? ? ? ? ? 91 SER A C 19 ATOM 42760 O O . SER A 1 91 ? 1.541 14.011 2.511 1.00 0.00 ? ? ? ? ? 91 SER A O 19 ATOM 42761 C CB . SER A 1 91 ? 2.894 15.468 5.476 1.00 0.00 ? ? ? ? ? 91 SER A CB 19 ATOM 42762 O OG . SER A 1 91 ? 2.383 15.820 6.759 1.00 0.00 ? ? ? ? ? 91 SER A OG 19 ATOM 42763 H H . SER A 1 91 ? -0.119 15.456 5.214 1.00 0.00 ? ? ? ? ? 91 SER A H 19 ATOM 42764 H HA . SER A 1 91 ? 1.515 16.488 4.174 1.00 0.00 ? ? ? ? ? 91 SER A HA 19 ATOM 42765 H HB2 . SER A 1 91 ? 3.356 14.482 5.528 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 19 ATOM 42766 H HB3 . SER A 1 91 ? 3.676 16.172 5.192 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 19 ATOM 42767 H HG . SER A 1 91 ? 3.051 15.594 7.468 1.00 0.00 ? ? ? ? ? 91 SER A HG 19 ATOM 42768 N N . ALA A 1 92 ? 3.558 14.985 2.826 1.00 0.00 ? ? ? ? ? 92 ALA A N 19 ATOM 42769 C CA . ALA A 1 92 ? 4.161 14.371 1.655 1.00 0.00 ? ? ? ? ? 92 ALA A CA 19 ATOM 42770 C C . ALA A 1 92 ? 5.661 14.190 1.895 1.00 0.00 ? ? ? ? ? 92 ALA A C 19 ATOM 42771 O O . ALA A 1 92 ? 6.442 14.126 0.947 1.00 0.00 ? ? ? ? ? 92 ALA A O 19 ATOM 42772 C CB . ALA A 1 92 ? 3.867 15.228 0.422 1.00 0.00 ? ? ? ? ? 92 ALA A CB 19 ATOM 42773 H H . ALA A 1 92 ? 4.164 15.584 3.349 1.00 0.00 ? ? ? ? ? 92 ALA A H 19 ATOM 42774 H HA . ALA A 1 92 ? 3.702 13.392 1.520 1.00 0.00 ? ? ? ? ? 92 ALA A HA 19 ATOM 42775 H HB1 . ALA A 1 92 ? 3.064 15.929 0.649 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 19 ATOM 42776 H HB2 . ALA A 1 92 ? 4.764 15.781 0.141 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 19 ATOM 42777 H HB3 . ALA A 1 92 ? 3.565 14.584 -0.404 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 19 ATOM 42778 N N . GLN A 1 93 ? 6.019 14.112 3.168 1.00 0.00 ? ? ? ? ? 93 GLN A N 19 ATOM 42779 C CA . GLN A 1 93 ? 7.411 13.939 3.545 1.00 0.00 ? ? ? ? ? 93 GLN A CA 19 ATOM 42780 C C . GLN A 1 93 ? 7.657 12.508 4.028 1.00 0.00 ? ? ? ? ? 93 GLN A C 19 ATOM 42781 O O . GLN A 1 93 ? 8.735 11.954 3.817 1.00 0.00 ? ? ? ? ? 93 GLN A O 19 ATOM 42782 C CB . GLN A 1 93 ? 7.821 14.956 4.612 1.00 0.00 ? ? ? ? ? 93 GLN A CB 19 ATOM 42783 C CG . GLN A 1 93 ? 7.731 16.384 4.072 1.00 0.00 ? ? ? ? ? 93 GLN A CG 19 ATOM 42784 C CD . GLN A 1 93 ? 8.716 16.599 2.921 1.00 0.00 ? ? ? ? ? 93 GLN A CD 19 ATOM 42785 O OE1 . GLN A 1 93 ? 8.515 16.148 1.805 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 19 ATOM 42786 N NE2 . GLN A 1 93 ? 9.790 17.310 3.253 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 19 ATOM 42787 H H . GLN A 1 93 ? 5.377 14.164 3.934 1.00 0.00 ? ? ? ? ? 93 GLN A H 19 ATOM 42788 H HA . GLN A 1 93 ? 7.983 14.126 2.636 1.00 0.00 ? ? ? ? ? 93 GLN A HA 19 ATOM 42789 H HB2 . GLN A 1 93 ? 7.176 14.852 5.485 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 19 ATOM 42790 H HB3 . GLN A 1 93 ? 8.840 14.752 4.942 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 19 ATOM 42791 H HG2 . GLN A 1 93 ? 6.716 16.583 3.728 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 19 ATOM 42792 H HG3 . GLN A 1 93 ? 7.941 17.094 4.872 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 19 ATOM 42793 H HE21 . GLN A 1 93 ? 9.894 17.651 4.188 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 19 ATOM 42794 H HE22 . GLN A 1 93 ? 10.492 17.504 2.569 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 19 ATOM 42795 N N . ASP A 1 94 ? 6.639 11.951 4.668 1.00 0.00 ? ? ? ? ? 94 ASP A N 19 ATOM 42796 C CA . ASP A 1 94 ? 6.731 10.595 5.182 1.00 0.00 ? ? ? ? ? 94 ASP A CA 19 ATOM 42797 C C . ASP A 1 94 ? 6.717 9.608 4.013 1.00 0.00 ? ? ? ? ? 94 ASP A C 19 ATOM 42798 O O . ASP A 1 94 ? 6.480 9.997 2.871 1.00 0.00 ? ? ? ? ? 94 ASP A O 19 ATOM 42799 C CB . ASP A 1 94 ? 5.544 10.269 6.091 1.00 0.00 ? ? ? ? ? 94 ASP A CB 19 ATOM 42800 C CG . ASP A 1 94 ? 5.902 9.542 7.388 1.00 0.00 ? ? ? ? ? 94 ASP A CG 19 ATOM 42801 O OD1 . ASP A 1 94 ? 6.330 10.242 8.331 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 19 ATOM 42802 O OD2 . ASP A 1 94 ? 5.740 8.303 7.407 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 19 ATOM 42803 H H . ASP A 1 94 ? 5.766 12.408 4.835 1.00 0.00 ? ? ? ? ? 94 ASP A H 19 ATOM 42804 H HA . ASP A 1 94 ? 7.665 10.564 5.743 1.00 0.00 ? ? ? ? ? 94 ASP A HA 19 ATOM 42805 H HB2 . ASP A 1 94 ? 5.032 11.198 6.342 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 19 ATOM 42806 H HB3 . ASP A 1 94 ? 4.835 9.657 5.532 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 19 ATOM 42807 N N . ARG A 1 95 ? 6.973 8.350 4.340 1.00 0.00 ? ? ? ? ? 95 ARG A N 19 ATOM 42808 C CA . ARG A 1 95 ? 6.993 7.304 3.331 1.00 0.00 ? ? ? ? ? 95 ARG A CA 19 ATOM 42809 C C . ARG A 1 95 ? 6.441 5.999 3.908 1.00 0.00 ? ? ? ? ? 95 ARG A C 19 ATOM 42810 O O . ARG A 1 95 ? 6.387 5.828 5.125 1.00 0.00 ? ? ? ? ? 95 ARG A O 19 ATOM 42811 C CB . ARG A 1 95 ? 8.413 7.064 2.814 1.00 0.00 ? ? ? ? ? 95 ARG A CB 19 ATOM 42812 C CG . ARG A 1 95 ? 8.704 7.934 1.589 1.00 0.00 ? ? ? ? ? 95 ARG A CG 19 ATOM 42813 C CD . ARG A 1 95 ? 8.267 7.231 0.302 1.00 0.00 ? ? ? ? ? 95 ARG A CD 19 ATOM 42814 N NE . ARG A 1 95 ? 9.400 7.164 -0.648 1.00 0.00 ? ? ? ? ? 95 ARG A NE 19 ATOM 42815 C CZ . ARG A 1 95 ? 9.449 6.337 -1.702 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 19 ATOM 42816 N NH1 . ARG A 1 95 ? 8.429 5.504 -1.947 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 19 ATOM 42817 N NH2 . ARG A 1 95 ? 10.518 6.345 -2.510 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 19 ATOM 42818 H H . ARG A 1 95 ? 7.165 8.042 5.272 1.00 0.00 ? ? ? ? ? 95 ARG A H 19 ATOM 42819 H HA . ARG A 1 95 ? 6.357 7.678 2.529 1.00 0.00 ? ? ? ? ? 95 ARG A HA 19 ATOM 42820 H HB2 . ARG A 1 95 ? 9.133 7.287 3.601 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 19 ATOM 42821 H HB3 . ARG A 1 95 ? 8.537 6.013 2.556 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 19 ATOM 42822 H HG2 . ARG A 1 95 ? 8.184 8.886 1.682 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 19 ATOM 42823 H HG3 . ARG A 1 95 ? 9.770 8.156 1.542 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 19 ATOM 42824 H HD2 . ARG A 1 95 ? 7.912 6.226 0.529 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 19 ATOM 42825 H HD3 . ARG A 1 95 ? 7.434 7.769 -0.151 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 19 ATOM 42826 H HE . ARG A 1 95 ? 10.178 7.773 -0.493 1.00 0.00 ? ? ? ? ? 95 ARG A HE 19 ATOM 42827 H HH11 . ARG A 1 95 ? 7.632 5.498 -1.344 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 19 ATOM 42828 H HH12 . ARG A 1 95 ? 8.466 4.887 -2.733 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 19 ATOM 42829 H HH21 . ARG A 1 95 ? 11.279 6.967 -2.327 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 19 ATOM 42830 H HH22 . ARG A 1 95 ? 10.554 5.728 -3.296 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 19 ATOM 42831 N N . PHE A 1 96 ? 6.044 5.112 3.008 1.00 0.00 ? ? ? ? ? 96 PHE A N 19 ATOM 42832 C CA . PHE A 1 96 ? 5.498 3.828 3.412 1.00 0.00 ? ? ? ? ? 96 PHE A CA 19 ATOM 42833 C C . PHE A 1 96 ? 6.330 2.675 2.846 1.00 0.00 ? ? ? ? ? 96 PHE A C 19 ATOM 42834 O O . PHE A 1 96 ? 6.953 2.813 1.794 1.00 0.00 ? ? ? ? ? 96 PHE A O 19 ATOM 42835 C CB . PHE A 1 96 ? 4.080 3.745 2.843 1.00 0.00 ? ? ? ? ? 96 PHE A CB 19 ATOM 42836 C CG . PHE A 1 96 ? 3.007 4.339 3.758 1.00 0.00 ? ? ? ? ? 96 PHE A CG 19 ATOM 42837 C CD1 . PHE A 1 96 ? 2.564 5.608 3.552 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 19 ATOM 42838 C CD2 . PHE A 1 96 ? 2.496 3.598 4.777 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 19 ATOM 42839 C CE1 . PHE A 1 96 ? 1.568 6.159 4.401 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 19 ATOM 42840 C CE2 . PHE A 1 96 ? 1.500 4.149 5.626 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 19 ATOM 42841 C CZ . PHE A 1 96 ? 1.057 5.418 5.420 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 19 ATOM 42842 H H . PHE A 1 96 ? 6.092 5.259 2.020 1.00 0.00 ? ? ? ? ? 96 PHE A H 19 ATOM 42843 H HA . PHE A 1 96 ? 5.526 3.793 4.501 1.00 0.00 ? ? ? ? ? 96 PHE A HA 19 ATOM 42844 H HB2 . PHE A 1 96 ? 4.054 4.264 1.885 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 19 ATOM 42845 H HB3 . PHE A 1 96 ? 3.839 2.701 2.647 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 19 ATOM 42846 H HD1 . PHE A 1 96 ? 2.974 6.203 2.735 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 19 ATOM 42847 H HD2 . PHE A 1 96 ? 2.852 2.581 4.943 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 19 ATOM 42848 H HE1 . PHE A 1 96 ? 1.213 7.177 4.236 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 19 ATOM 42849 H HE2 . PHE A 1 96 ? 1.091 3.555 6.443 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 19 ATOM 42850 H HZ . PHE A 1 96 ? 0.293 5.841 6.072 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 19 ATOM 42851 N N . LEU A 1 97 ? 6.313 1.565 3.569 1.00 0.00 ? ? ? ? ? 97 LEU A N 19 ATOM 42852 C CA . LEU A 1 97 ? 7.058 0.389 3.151 1.00 0.00 ? ? ? ? ? 97 LEU A CA 19 ATOM 42853 C C . LEU A 1 97 ? 6.174 -0.850 3.304 1.00 0.00 ? ? ? ? ? 97 LEU A C 19 ATOM 42854 O O . LEU A 1 97 ? 5.480 -1.002 4.308 1.00 0.00 ? ? ? ? ? 97 LEU A O 19 ATOM 42855 C CB . LEU A 1 97 ? 8.383 0.297 3.911 1.00 0.00 ? ? ? ? ? 97 LEU A CB 19 ATOM 42856 C CG . LEU A 1 97 ? 9.155 -1.015 3.756 1.00 0.00 ? ? ? ? ? 97 LEU A CG 19 ATOM 42857 C CD1 . LEU A 1 97 ? 9.412 -1.329 2.281 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 19 ATOM 42858 C CD2 . LEU A 1 97 ? 10.450 -0.989 4.571 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 19 ATOM 42859 H H . LEU A 1 97 ? 5.804 1.461 4.423 1.00 0.00 ? ? ? ? ? 97 LEU A H 19 ATOM 42860 H HA . LEU A 1 97 ? 7.300 0.513 2.096 1.00 0.00 ? ? ? ? ? 97 LEU A HA 19 ATOM 42861 H HB2 . LEU A 1 97 ? 9.025 1.114 3.582 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 19 ATOM 42862 H HB3 . LEU A 1 97 ? 8.183 0.455 4.971 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 19 ATOM 42863 H HG . LEU A 1 97 ? 8.540 -1.822 4.154 1.00 0.00 ? ? ? ? ? 97 LEU A HG 19 ATOM 42864 H HD11 . LEU A 1 97 ? 9.459 -2.409 2.142 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 19 ATOM 42865 H HD12 . LEU A 1 97 ? 8.604 -0.919 1.676 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 19 ATOM 42866 H HD13 . LEU A 1 97 ? 10.358 -0.882 1.974 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 19 ATOM 42867 H HD21 . LEU A 1 97 ? 10.214 -0.820 5.622 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 19 ATOM 42868 H HD22 . LEU A 1 97 ? 10.966 -1.942 4.463 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 19 ATOM 42869 H HD23 . LEU A 1 97 ? 11.091 -0.185 4.209 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 19 ATOM 42870 N N . ILE A 1 98 ? 6.228 -1.705 2.293 1.00 0.00 ? ? ? ? ? 98 ILE A N 19 ATOM 42871 C CA . ILE A 1 98 ? 5.441 -2.926 2.302 1.00 0.00 ? ? ? ? ? 98 ILE A CA 19 ATOM 42872 C C . ILE A 1 98 ? 6.356 -4.120 2.023 1.00 0.00 ? ? ? ? ? 98 ILE A C 19 ATOM 42873 O O . ILE A 1 98 ? 7.018 -4.171 0.987 1.00 0.00 ? ? ? ? ? 98 ILE A O 19 ATOM 42874 C CB . ILE A 1 98 ? 4.265 -2.813 1.331 1.00 0.00 ? ? ? ? ? 98 ILE A CB 19 ATOM 42875 C CG1 . ILE A 1 98 ? 3.194 -1.864 1.874 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 19 ATOM 42876 C CG2 . ILE A 1 98 ? 3.693 -4.193 0.999 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 19 ATOM 42877 C CD1 . ILE A 1 98 ? 2.839 -0.790 0.844 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 19 ATOM 42878 H H . ILE A 1 98 ? 6.795 -1.574 1.480 1.00 0.00 ? ? ? ? ? 98 ILE A H 19 ATOM 42879 H HA . ILE A 1 98 ? 5.023 -3.038 3.303 1.00 0.00 ? ? ? ? ? 98 ILE A HA 19 ATOM 42880 H HB . ILE A 1 98 ? 4.632 -2.384 0.399 1.00 0.00 ? ? ? ? ? 98 ILE A HB 19 ATOM 42881 H HG12 . ILE A 1 98 ? 2.301 -2.431 2.137 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 19 ATOM 42882 H HG13 . ILE A 1 98 ? 3.552 -1.392 2.789 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 19 ATOM 42883 H HG21 . ILE A 1 98 ? 2.746 -4.076 0.471 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 19 ATOM 42884 H HG22 . ILE A 1 98 ? 4.396 -4.735 0.367 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 19 ATOM 42885 H HG23 . ILE A 1 98 ? 3.529 -4.749 1.921 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 19 ATOM 42886 H HD11 . ILE A 1 98 ? 3.753 -0.331 0.469 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 19 ATOM 42887 H HD12 . ILE A 1 98 ? 2.295 -1.246 0.017 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 19 ATOM 42888 H HD13 . ILE A 1 98 ? 2.215 -0.029 1.313 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 19 ATOM 42889 N N . MET A 1 99 ? 6.365 -5.051 2.966 1.00 0.00 ? ? ? ? ? 99 MET A N 19 ATOM 42890 C CA . MET A 1 99 ? 7.189 -6.241 2.834 1.00 0.00 ? ? ? ? ? 99 MET A CA 19 ATOM 42891 C C . MET A 1 99 ? 6.349 -7.444 2.400 1.00 0.00 ? ? ? ? ? 99 MET A C 19 ATOM 42892 O O . MET A 1 99 ? 5.134 -7.459 2.593 1.00 0.00 ? ? ? ? ? 99 MET A O 19 ATOM 42893 C CB . MET A 1 99 ? 7.863 -6.546 4.173 1.00 0.00 ? ? ? ? ? 99 MET A CB 19 ATOM 42894 C CG . MET A 1 99 ? 8.917 -5.489 4.509 1.00 0.00 ? ? ? ? ? 99 MET A CG 19 ATOM 42895 S SD . MET A 1 99 ? 10.070 -6.137 5.708 1.00 0.00 ? ? ? ? ? 99 MET A SD 19 ATOM 42896 C CE . MET A 1 99 ? 8.931 -6.880 6.864 1.00 0.00 ? ? ? ? ? 99 MET A CE 19 ATOM 42897 H H . MET A 1 99 ? 5.825 -5.002 3.806 1.00 0.00 ? ? ? ? ? 99 MET A H 19 ATOM 42898 H HA . MET A 1 99 ? 7.923 -6.005 2.064 1.00 0.00 ? ? ? ? ? 99 MET A HA 19 ATOM 42899 H HB2 . MET A 1 99 ? 7.113 -6.580 4.963 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 19 ATOM 42900 H HB3 . MET A 1 99 ? 8.330 -7.530 4.134 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 19 ATOM 42901 H HG2 . MET A 1 99 ? 9.449 -5.193 3.605 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 19 ATOM 42902 H HG3 . MET A 1 99 ? 8.435 -4.594 4.903 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 19 ATOM 42903 H HE1 . MET A 1 99 ? 8.222 -7.507 6.323 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 19 ATOM 42904 H HE2 . MET A 1 99 ? 9.484 -7.491 7.578 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 19 ATOM 42905 H HE3 . MET A 1 99 ? 8.391 -6.097 7.397 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 19 ATOM 42906 N N . ALA A 1 100 ? 7.029 -8.422 1.821 1.00 0.00 ? ? ? ? ? 100 ALA A N 19 ATOM 42907 C CA . ALA A 1 100 ? 6.361 -9.626 1.358 1.00 0.00 ? ? ? ? ? 100 ALA A CA 19 ATOM 42908 C C . ALA A 1 100 ? 7.394 -10.740 1.176 1.00 0.00 ? ? ? ? ? 100 ALA A C 19 ATOM 42909 O O . ALA A 1 100 ? 8.320 -10.608 0.378 1.00 0.00 ? ? ? ? ? 100 ALA A O 19 ATOM 42910 C CB . ALA A 1 100 ? 5.598 -9.322 0.067 1.00 0.00 ? ? ? ? ? 100 ALA A CB 19 ATOM 42911 H H . ALA A 1 100 ? 8.017 -8.402 1.668 1.00 0.00 ? ? ? ? ? 100 ALA A H 19 ATOM 42912 H HA . ALA A 1 100 ? 5.647 -9.926 2.125 1.00 0.00 ? ? ? ? ? 100 ALA A HA 19 ATOM 42913 H HB1 . ALA A 1 100 ? 5.836 -8.313 -0.267 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 19 ATOM 42914 H HB2 . ALA A 1 100 ? 5.887 -10.038 -0.703 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 19 ATOM 42915 H HB3 . ALA A 1 100 ? 4.526 -9.400 0.251 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 19 ATOM 42916 N N . ALA A 1 101 ? 7.199 -11.812 1.930 1.00 0.00 ? ? ? ? ? 101 ALA A N 19 ATOM 42917 C CA . ALA A 1 101 ? 8.103 -12.948 1.862 1.00 0.00 ? ? ? ? ? 101 ALA A CA 19 ATOM 42918 C C . ALA A 1 101 ? 7.292 -14.226 1.635 1.00 0.00 ? ? ? ? ? 101 ALA A C 19 ATOM 42919 O O . ALA A 1 101 ? 6.204 -14.381 2.187 1.00 0.00 ? ? ? ? ? 101 ALA A O 19 ATOM 42920 C CB . ALA A 1 101 ? 8.943 -13.010 3.139 1.00 0.00 ? ? ? ? ? 101 ALA A CB 19 ATOM 42921 H H . ALA A 1 101 ? 6.443 -11.912 2.577 1.00 0.00 ? ? ? ? ? 101 ALA A H 19 ATOM 42922 H HA . ALA A 1 101 ? 8.767 -12.794 1.011 1.00 0.00 ? ? ? ? ? 101 ALA A HA 19 ATOM 42923 H HB1 . ALA A 1 101 ? 8.705 -12.155 3.772 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 19 ATOM 42924 H HB2 . ALA A 1 101 ? 8.722 -13.932 3.676 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 19 ATOM 42925 H HB3 . ALA A 1 101 ? 10.001 -12.986 2.879 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 19 ATOM 42926 N N . GLU A 1 102 ? 7.854 -15.109 0.823 1.00 0.00 ? ? ? ? ? 102 GLU A N 19 ATOM 42927 C CA . GLU A 1 102 ? 7.197 -16.368 0.517 1.00 0.00 ? ? ? ? ? 102 GLU A CA 19 ATOM 42928 C C . GLU A 1 102 ? 7.193 -17.278 1.747 1.00 0.00 ? ? ? ? ? 102 GLU A C 19 ATOM 42929 O O . GLU A 1 102 ? 8.245 -17.742 2.184 1.00 0.00 ? ? ? ? ? 102 GLU A O 19 ATOM 42930 C CB . GLU A 1 102 ? 7.864 -17.060 -0.674 1.00 0.00 ? ? ? ? ? 102 GLU A CB 19 ATOM 42931 C CG . GLU A 1 102 ? 6.819 -17.670 -1.610 1.00 0.00 ? ? ? ? ? 102 GLU A CG 19 ATOM 42932 C CD . GLU A 1 102 ? 7.410 -18.835 -2.406 1.00 0.00 ? ? ? ? ? 102 GLU A CD 19 ATOM 42933 O OE1 . GLU A 1 102 ? 7.238 -18.821 -3.644 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 19 ATOM 42934 O OE2 . GLU A 1 102 ? 8.020 -19.713 -1.759 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 19 ATOM 42935 H H . GLU A 1 102 ? 8.740 -14.976 0.379 1.00 0.00 ? ? ? ? ? 102 GLU A H 19 ATOM 42936 H HA . GLU A 1 102 ? 6.174 -16.104 0.249 1.00 0.00 ? ? ? ? ? 102 GLU A HA 19 ATOM 42937 H HB2 . GLU A 1 102 ? 8.473 -16.341 -1.222 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 19 ATOM 42938 H HB3 . GLU A 1 102 ? 8.537 -17.840 -0.316 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 19 ATOM 42939 H HG2 . GLU A 1 102 ? 5.965 -18.018 -1.029 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 19 ATOM 42940 H HG3 . GLU A 1 102 ? 6.450 -16.907 -2.295 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 19 ATOM 42941 N N . MET A 1 103 ? 5.998 -17.506 2.272 1.00 0.00 ? ? ? ? ? 103 MET A N 19 ATOM 42942 C CA . MET A 1 103 ? 5.843 -18.351 3.443 1.00 0.00 ? ? ? ? ? 103 MET A CA 19 ATOM 42943 C C . MET A 1 103 ? 5.705 -19.822 3.043 1.00 0.00 ? ? ? ? ? 103 MET A C 19 ATOM 42944 O O . MET A 1 103 ? 5.592 -20.139 1.860 1.00 0.00 ? ? ? ? ? 103 MET A O 19 ATOM 42945 C CB . MET A 1 103 ? 4.603 -17.916 4.227 1.00 0.00 ? ? ? ? ? 103 MET A CB 19 ATOM 42946 C CG . MET A 1 103 ? 4.996 -17.198 5.519 1.00 0.00 ? ? ? ? ? 103 MET A CG 19 ATOM 42947 S SD . MET A 1 103 ? 4.631 -18.232 6.928 1.00 0.00 ? ? ? ? ? 103 MET A SD 19 ATOM 42948 C CE . MET A 1 103 ? 3.198 -17.384 7.572 1.00 0.00 ? ? ? ? ? 103 MET A CE 19 ATOM 42949 H H . MET A 1 103 ? 5.147 -17.124 1.910 1.00 0.00 ? ? ? ? ? 103 MET A H 19 ATOM 42950 H HA . MET A 1 103 ? 6.752 -18.210 4.028 1.00 0.00 ? ? ? ? ? 103 MET A HA 19 ATOM 42951 H HB2 . MET A 1 103 ? 3.992 -17.257 3.611 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 19 ATOM 42952 H HB3 . MET A 1 103 ? 3.993 -18.788 4.462 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 19 ATOM 42953 H HG2 . MET A 1 103 ? 6.058 -16.954 5.502 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 19 ATOM 42954 H HG3 . MET A 1 103 ? 4.455 -16.255 5.600 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 19 ATOM 42955 H HE1 . MET A 1 103 ? 3.443 -16.336 7.746 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 19 ATOM 42956 H HE2 . MET A 1 103 ? 2.382 -17.452 6.852 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 19 ATOM 42957 H HE3 . MET A 1 103 ? 2.894 -17.847 8.510 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 19 ATOM 42958 N N . GLU A 1 104 ? 5.719 -20.680 4.053 1.00 0.00 ? ? ? ? ? 104 GLU A N 19 ATOM 42959 C CA . GLU A 1 104 ? 5.597 -22.109 3.821 1.00 0.00 ? ? ? ? ? 104 GLU A CA 19 ATOM 42960 C C . GLU A 1 104 ? 4.265 -22.424 3.137 1.00 0.00 ? ? ? ? ? 104 GLU A C 19 ATOM 42961 O O . GLU A 1 104 ? 3.800 -21.659 2.294 1.00 0.00 ? ? ? ? ? 104 GLU A O 19 ATOM 42962 C CB . GLU A 1 104 ? 5.740 -22.890 5.129 1.00 0.00 ? ? ? ? ? 104 GLU A CB 19 ATOM 42963 C CG . GLU A 1 104 ? 6.847 -22.299 6.003 1.00 0.00 ? ? ? ? ? 104 GLU A CG 19 ATOM 42964 C CD . GLU A 1 104 ? 7.679 -23.404 6.657 1.00 0.00 ? ? ? ? ? 104 GLU A CD 19 ATOM 42965 O OE1 . GLU A 1 104 ? 7.957 -23.264 7.867 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 19 ATOM 42966 O OE2 . GLU A 1 104 ? 8.019 -24.363 5.930 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 19 ATOM 42967 H H . GLU A 1 104 ? 5.812 -20.414 5.012 1.00 0.00 ? ? ? ? ? 104 GLU A H 19 ATOM 42968 H HA . GLU A 1 104 ? 6.423 -22.367 3.159 1.00 0.00 ? ? ? ? ? 104 GLU A HA 19 ATOM 42969 H HB2 . GLU A 1 104 ? 4.795 -22.874 5.672 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 19 ATOM 42970 H HB3 . GLU A 1 104 ? 5.963 -23.935 4.911 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 19 ATOM 42971 H HG2 . GLU A 1 104 ? 7.492 -21.662 5.398 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 19 ATOM 42972 H HG3 . GLU A 1 104 ? 6.407 -21.666 6.774 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 19 ATOM 42973 N N . GLN A 1 105 ? 3.689 -23.552 3.526 1.00 0.00 ? ? ? ? ? 105 GLN A N 19 ATOM 42974 C CA . GLN A 1 105 ? 2.420 -23.978 2.960 1.00 0.00 ? ? ? ? ? 105 GLN A CA 19 ATOM 42975 C C . GLN A 1 105 ? 1.266 -23.571 3.879 1.00 0.00 ? ? ? ? ? 105 GLN A C 19 ATOM 42976 O O . GLN A 1 105 ? 0.582 -22.582 3.622 1.00 0.00 ? ? ? ? ? 105 GLN A O 19 ATOM 42977 C CB . GLN A 1 105 ? 2.412 -25.486 2.704 1.00 0.00 ? ? ? ? ? 105 GLN A CB 19 ATOM 42978 C CG . GLN A 1 105 ? 3.532 -25.885 1.741 1.00 0.00 ? ? ? ? ? 105 GLN A CG 19 ATOM 42979 C CD . GLN A 1 105 ? 3.598 -27.404 1.575 1.00 0.00 ? ? ? ? ? 105 GLN A CD 19 ATOM 42980 O OE1 . GLN A 1 105 ? 2.642 -28.123 1.816 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 19 ATOM 42981 N NE2 . GLN A 1 105 ? 4.776 -27.852 1.151 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 19 ATOM 42982 H H . GLN A 1 105 ? 4.074 -24.169 4.212 1.00 0.00 ? ? ? ? ? 105 GLN A H 19 ATOM 42983 H HA . GLN A 1 105 ? 2.337 -23.453 2.008 1.00 0.00 ? ? ? ? ? 105 GLN A HA 19 ATOM 42984 H HB2 . GLN A 1 105 ? 2.532 -26.019 3.647 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 19 ATOM 42985 H HB3 . GLN A 1 105 ? 1.449 -25.783 2.290 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 19 ATOM 42986 H HG2 . GLN A 1 105 ? 3.366 -25.416 0.771 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 19 ATOM 42987 H HG3 . GLN A 1 105 ? 4.487 -25.514 2.115 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 19 ATOM 42988 H HE21 . GLN A 1 105 ? 5.520 -27.208 0.971 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 19 ATOM 42989 H HE22 . GLN A 1 105 ? 4.918 -28.832 1.011 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 19 ATOM 42990 N N . SER A 1 106 ? 1.086 -24.356 4.932 1.00 0.00 ? ? ? ? ? 106 SER A N 19 ATOM 42991 C CA . SER A 1 106 ? 0.027 -24.090 5.891 1.00 0.00 ? ? ? ? ? 106 SER A CA 19 ATOM 42992 C C . SER A 1 106 ? 0.600 -23.380 7.119 1.00 0.00 ? ? ? ? ? 106 SER A C 19 ATOM 42993 O O . SER A 1 106 ? 1.300 -23.992 7.924 1.00 0.00 ? ? ? ? ? 106 SER A O 19 ATOM 42994 C CB . SER A 1 106 ? -0.677 -25.383 6.305 1.00 0.00 ? ? ? ? ? 106 SER A CB 19 ATOM 42995 O OG . SER A 1 106 ? -2.037 -25.411 5.879 1.00 0.00 ? ? ? ? ? 106 SER A OG 19 ATOM 42996 H H . SER A 1 106 ? 1.647 -25.159 5.134 1.00 0.00 ? ? ? ? ? 106 SER A H 19 ATOM 42997 H HA . SER A 1 106 ? -0.679 -23.444 5.369 1.00 0.00 ? ? ? ? ? 106 SER A HA 19 ATOM 42998 H HB2 . SER A 1 106 ? -0.147 -26.237 5.882 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 19 ATOM 42999 H HB3 . SER A 1 106 ? -0.635 -25.488 7.389 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 19 ATOM 43000 H HG . SER A 1 106 ? -2.604 -25.856 6.573 1.00 0.00 ? ? ? ? ? 106 SER A HG 19 ATOM 43001 N N . SER A 1 107 ? 0.280 -22.099 7.225 1.00 0.00 ? ? ? ? ? 107 SER A N 19 ATOM 43002 C CA . SER A 1 107 ? 0.754 -21.299 8.342 1.00 0.00 ? ? ? ? ? 107 SER A CA 19 ATOM 43003 C C . SER A 1 107 ? -0.199 -20.127 8.587 1.00 0.00 ? ? ? ? ? 107 SER A C 19 ATOM 43004 O O . SER A 1 107 ? -0.550 -19.403 7.657 1.00 0.00 ? ? ? ? ? 107 SER A O 19 ATOM 43005 C CB . SER A 1 107 ? 2.173 -20.786 8.089 1.00 0.00 ? ? ? ? ? 107 SER A CB 19 ATOM 43006 O OG . SER A 1 107 ? 3.146 -21.818 8.225 1.00 0.00 ? ? ? ? ? 107 SER A OG 19 ATOM 43007 H H . SER A 1 107 ? -0.290 -21.609 6.566 1.00 0.00 ? ? ? ? ? 107 SER A H 19 ATOM 43008 H HA . SER A 1 107 ? 0.759 -21.974 9.198 1.00 0.00 ? ? ? ? ? 107 SER A HA 19 ATOM 43009 H HB2 . SER A 1 107 ? 2.232 -20.362 7.086 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 19 ATOM 43010 H HB3 . SER A 1 107 ? 2.397 -19.981 8.789 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 19 ATOM 43011 H HG . SER A 1 107 ? 3.323 -21.995 9.193 1.00 0.00 ? ? ? ? ? 107 SER A HG 19 ATOM 43012 N N . GLY A 1 108 ? -0.589 -19.977 9.844 1.00 0.00 ? ? ? ? ? 108 GLY A N 19 ATOM 43013 C CA . GLY A 1 108 ? -1.494 -18.905 10.224 1.00 0.00 ? ? ? ? ? 108 GLY A CA 19 ATOM 43014 C C . GLY A 1 108 ? -0.865 -17.536 9.956 1.00 0.00 ? ? ? ? ? 108 GLY A C 19 ATOM 43015 O O . GLY A 1 108 ? 0.357 -17.397 9.967 1.00 0.00 ? ? ? ? ? 108 GLY A O 19 ATOM 43016 H H . GLY A 1 108 ? -0.298 -20.570 10.595 1.00 0.00 ? ? ? ? ? 108 GLY A H 19 ATOM 43017 H HA2 . GLY A 1 108 ? -2.426 -18.997 9.666 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 19 ATOM 43018 H HA3 . GLY A 1 108 ? -1.745 -18.994 11.281 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 19 ATOM 43019 N N . THR A 1 109 ? -1.729 -16.559 9.722 1.00 0.00 ? ? ? ? ? 109 THR A N 19 ATOM 43020 C CA . THR A 1 109 ? -1.274 -15.206 9.452 1.00 0.00 ? ? ? ? ? 109 THR A CA 19 ATOM 43021 C C . THR A 1 109 ? -1.473 -14.321 10.684 1.00 0.00 ? ? ? ? ? 109 THR A C 19 ATOM 43022 O O . THR A 1 109 ? -1.493 -13.096 10.576 1.00 0.00 ? ? ? ? ? 109 THR A O 19 ATOM 43023 C CB . THR A 1 109 ? -2.013 -14.698 8.213 1.00 0.00 ? ? ? ? ? 109 THR A CB 19 ATOM 43024 O OG1 . THR A 1 109 ? -3.389 -14.902 8.520 1.00 0.00 ? ? ? ? ? 109 THR A OG1 19 ATOM 43025 C CG2 . THR A 1 109 ? -1.771 -15.578 6.985 1.00 0.00 ? ? ? ? ? 109 THR A CG2 19 ATOM 43026 H H . THR A 1 109 ? -2.722 -16.681 9.715 1.00 0.00 ? ? ? ? ? 109 THR A H 19 ATOM 43027 H HA . THR A 1 109 ? -0.204 -15.238 9.251 1.00 0.00 ? ? ? ? ? 109 THR A HA 19 ATOM 43028 H HB . THR A 1 109 ? -1.754 -13.659 8.004 1.00 0.00 ? ? ? ? ? 109 THR A HB 19 ATOM 43029 H HG1 . THR A 1 109 ? -3.962 -14.407 7.867 1.00 0.00 ? ? ? ? ? 109 THR A HG1 19 ATOM 43030 H HG21 . THR A 1 109 ? -0.704 -15.779 6.886 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 19 ATOM 43031 H HG22 . THR A 1 109 ? -2.309 -16.519 7.100 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 19 ATOM 43032 H HG23 . THR A 1 109 ? -2.127 -15.063 6.092 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 19 ATOM 43033 N N . GLY A 1 110 ? -1.615 -14.976 11.827 1.00 0.00 ? ? ? ? ? 110 GLY A N 19 ATOM 43034 C CA . GLY A 1 110 ? -1.812 -14.263 13.078 1.00 0.00 ? ? ? ? ? 110 GLY A CA 19 ATOM 43035 C C . GLY A 1 110 ? -0.678 -13.266 13.325 1.00 0.00 ? ? ? ? ? 110 GLY A C 19 ATOM 43036 O O . GLY A 1 110 ? 0.238 -13.148 12.513 1.00 0.00 ? ? ? ? ? 110 GLY A O 19 ATOM 43037 H H . GLY A 1 110 ? -1.598 -15.972 11.907 1.00 0.00 ? ? ? ? ? 110 GLY A H 19 ATOM 43038 H HA2 . GLY A 1 110 ? -2.766 -13.736 13.054 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 19 ATOM 43039 H HA3 . GLY A 1 110 ? -1.861 -14.975 13.902 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 19 ATOM 43040 N N . PRO A 1 111 ? -0.779 -12.555 14.481 1.00 0.00 ? ? ? ? ? 111 PRO A N 19 ATOM 43041 C CA . PRO A 1 111 ? 0.226 -11.572 14.845 1.00 0.00 ? ? ? ? ? 111 PRO A CA 19 ATOM 43042 C C . PRO A 1 111 ? 1.506 -12.253 15.335 1.00 0.00 ? ? ? ? ? 111 PRO A C 19 ATOM 43043 O O . PRO A 1 111 ? 2.560 -11.622 15.408 1.00 0.00 ? ? ? ? ? 111 PRO A O 19 ATOM 43044 C CB . PRO A 1 111 ? -0.433 -10.711 15.909 1.00 0.00 ? ? ? ? ? 111 PRO A CB 19 ATOM 43045 C CG . PRO A 1 111 ? -1.607 -11.522 16.434 1.00 0.00 ? ? ? ? ? 111 PRO A CG 19 ATOM 43046 C CD . PRO A 1 111 ? -1.850 -12.669 15.467 1.00 0.00 ? ? ? ? ? 111 PRO A CD 19 ATOM 43047 H HA . PRO A 1 111 ? 0.492 -11.034 14.045 1.00 0.00 ? ? ? ? ? 111 PRO A HA 19 ATOM 43048 H HB2 . PRO A 1 111 ? 0.267 -10.475 16.710 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 19 ATOM 43049 H HB3 . PRO A 1 111 ? -0.770 -9.762 15.491 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 19 ATOM 43050 H HG2 . PRO A 1 111 ? -1.392 -11.903 17.432 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 19 ATOM 43051 H HG3 . PRO A 1 111 ? -2.496 -10.897 16.516 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 19 ATOM 43052 H HD2 . PRO A 1 111 ? -1.818 -13.631 15.977 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 19 ATOM 43053 H HD3 . PRO A 1 111 ? -2.831 -12.590 14.997 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 19 ATOM 43054 N N . ALA A 1 112 ? 1.372 -13.531 15.658 1.00 0.00 ? ? ? ? ? 112 ALA A N 19 ATOM 43055 C CA . ALA A 1 112 ? 2.505 -14.304 16.139 1.00 0.00 ? ? ? ? ? 112 ALA A CA 19 ATOM 43056 C C . ALA A 1 112 ? 3.177 -15.005 14.957 1.00 0.00 ? ? ? ? ? 112 ALA A C 19 ATOM 43057 O O . ALA A 1 112 ? 4.326 -14.714 14.630 1.00 0.00 ? ? ? ? ? 112 ALA A O 19 ATOM 43058 C CB . ALA A 1 112 ? 2.032 -15.289 17.210 1.00 0.00 ? ? ? ? ? 112 ALA A CB 19 ATOM 43059 H H . ALA A 1 112 ? 0.512 -14.036 15.596 1.00 0.00 ? ? ? ? ? 112 ALA A H 19 ATOM 43060 H HA . ALA A 1 112 ? 3.213 -13.609 16.590 1.00 0.00 ? ? ? ? ? 112 ALA A HA 19 ATOM 43061 H HB1 . ALA A 1 112 ? 1.559 -16.147 16.731 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 19 ATOM 43062 H HB2 . ALA A 1 112 ? 2.887 -15.626 17.796 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 19 ATOM 43063 H HB3 . ALA A 1 112 ? 1.314 -14.797 17.866 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 19 ATOM 43064 N N . GLU A 1 113 ? 2.432 -15.916 14.349 1.00 0.00 ? ? ? ? ? 113 GLU A N 19 ATOM 43065 C CA . GLU A 1 113 ? 2.941 -16.661 13.210 1.00 0.00 ? ? ? ? ? 113 GLU A CA 19 ATOM 43066 C C . GLU A 1 113 ? 3.872 -15.781 12.374 1.00 0.00 ? ? ? ? ? 113 GLU A C 19 ATOM 43067 O O . GLU A 1 113 ? 5.012 -16.158 12.103 1.00 0.00 ? ? ? ? ? 113 GLU A O 19 ATOM 43068 C CB . GLU A 1 113 ? 1.796 -17.212 12.359 1.00 0.00 ? ? ? ? ? 113 GLU A CB 19 ATOM 43069 C CG . GLU A 1 113 ? 1.225 -18.493 12.970 1.00 0.00 ? ? ? ? ? 113 GLU A CG 19 ATOM 43070 C CD . GLU A 1 113 ? -0.086 -18.212 13.707 1.00 0.00 ? ? ? ? ? 113 GLU A CD 19 ATOM 43071 O OE1 . GLU A 1 113 ? -0.455 -17.019 13.773 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 19 ATOM 43072 O OE2 . GLU A 1 113 ? -0.689 -19.195 14.188 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 19 ATOM 43073 H H . GLU A 1 113 ? 1.498 -16.147 14.621 1.00 0.00 ? ? ? ? ? 113 GLU A H 19 ATOM 43074 H HA . GLU A 1 113 ? 3.502 -17.493 13.636 1.00 0.00 ? ? ? ? ? 113 GLU A HA 19 ATOM 43075 H HB2 . GLU A 1 113 ? 1.009 -16.463 12.273 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 19 ATOM 43076 H HB3 . GLU A 1 113 ? 2.154 -17.415 11.349 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 19 ATOM 43077 H HG2 . GLU A 1 113 ? 1.054 -19.230 12.185 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 19 ATOM 43078 H HG3 . GLU A 1 113 ? 1.949 -18.925 13.661 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 19 ATOM 43079 N N . LEU A 1 114 ? 3.353 -14.625 11.988 1.00 0.00 ? ? ? ? ? 114 LEU A N 19 ATOM 43080 C CA . LEU A 1 114 ? 4.124 -13.688 11.188 1.00 0.00 ? ? ? ? ? 114 LEU A CA 19 ATOM 43081 C C . LEU A 1 114 ? 5.436 -13.370 11.906 1.00 0.00 ? ? ? ? ? 114 LEU A C 19 ATOM 43082 O O . LEU A 1 114 ? 6.509 -13.767 11.453 1.00 0.00 ? ? ? ? ? 114 LEU A O 19 ATOM 43083 C CB . LEU A 1 114 ? 3.287 -12.450 10.858 1.00 0.00 ? ? ? ? ? 114 LEU A CB 19 ATOM 43084 C CG . LEU A 1 114 ? 2.345 -12.577 9.660 1.00 0.00 ? ? ? ? ? 114 LEU A CG 19 ATOM 43085 C CD1 . LEU A 1 114 ? 3.130 -12.794 8.365 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 19 ATOM 43086 C CD2 . LEU A 1 114 ? 1.308 -13.678 9.892 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 19 ATOM 43087 H H . LEU A 1 114 ? 2.426 -14.326 12.212 1.00 0.00 ? ? ? ? ? 114 LEU A H 19 ATOM 43088 H HA . LEU A 1 114 ? 4.357 -14.180 10.244 1.00 0.00 ? ? ? ? ? 114 LEU A HA 19 ATOM 43089 H HB2 . LEU A 1 114 ? 2.694 -12.192 11.736 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 19 ATOM 43090 H HB3 . LEU A 1 114 ? 3.965 -11.616 10.675 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 19 ATOM 43091 H HG . LEU A 1 114 ? 1.800 -11.639 9.553 1.00 0.00 ? ? ? ? ? 114 LEU A HG 19 ATOM 43092 H HD11 . LEU A 1 114 ? 4.153 -13.085 8.605 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 19 ATOM 43093 H HD12 . LEU A 1 114 ? 2.656 -13.582 7.780 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 19 ATOM 43094 H HD13 . LEU A 1 114 ? 3.141 -11.870 7.787 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 19 ATOM 43095 H HD21 . LEU A 1 114 ? 1.188 -13.844 10.963 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 19 ATOM 43096 H HD22 . LEU A 1 114 ? 0.353 -13.375 9.463 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 19 ATOM 43097 H HD23 . LEU A 1 114 ? 1.643 -14.600 9.417 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 19 ATOM 43098 N N . SER A 1 115 ? 5.309 -12.656 13.015 1.00 0.00 ? ? ? ? ? 115 SER A N 19 ATOM 43099 C CA . SER A 1 115 ? 6.472 -12.280 13.801 1.00 0.00 ? ? ? ? ? 115 SER A CA 19 ATOM 43100 C C . SER A 1 115 ? 7.527 -13.386 13.737 1.00 0.00 ? ? ? ? ? 115 SER A C 19 ATOM 43101 O O . SER A 1 115 ? 8.712 -13.108 13.563 1.00 0.00 ? ? ? ? ? 115 SER A O 19 ATOM 43102 C CB . SER A 1 115 ? 6.086 -11.998 15.255 1.00 0.00 ? ? ? ? ? 115 SER A CB 19 ATOM 43103 O OG . SER A 1 115 ? 6.517 -10.708 15.681 1.00 0.00 ? ? ? ? ? 115 SER A OG 19 ATOM 43104 H H . SER A 1 115 ? 4.433 -12.337 13.377 1.00 0.00 ? ? ? ? ? 115 SER A H 19 ATOM 43105 H HA . SER A 1 115 ? 6.847 -11.366 13.342 1.00 0.00 ? ? ? ? ? 115 SER A HA 19 ATOM 43106 H HB2 . SER A 1 115 ? 5.004 -12.073 15.364 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 19 ATOM 43107 H HB3 . SER A 1 115 ? 6.525 -12.758 15.900 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 19 ATOM 43108 H HG . SER A 1 115 ? 5.968 -10.000 15.237 1.00 0.00 ? ? ? ? ? 115 SER A HG 19 ATOM 43109 N N . GLN A 1 116 ? 7.057 -14.617 13.881 1.00 0.00 ? ? ? ? ? 116 GLN A N 19 ATOM 43110 C CA . GLN A 1 116 ? 7.946 -15.766 13.842 1.00 0.00 ? ? ? ? ? 116 GLN A CA 19 ATOM 43111 C C . GLN A 1 116 ? 8.637 -15.855 12.480 1.00 0.00 ? ? ? ? ? 116 GLN A C 19 ATOM 43112 O O . GLN A 1 116 ? 9.864 -15.814 12.399 1.00 0.00 ? ? ? ? ? 116 GLN A O 19 ATOM 43113 C CB . GLN A 1 116 ? 7.187 -17.056 14.158 1.00 0.00 ? ? ? ? ? 116 GLN A CB 19 ATOM 43114 C CG . GLN A 1 116 ? 6.571 -17.002 15.557 1.00 0.00 ? ? ? ? ? 116 GLN A CG 19 ATOM 43115 C CD . GLN A 1 116 ? 7.350 -17.886 16.534 1.00 0.00 ? ? ? ? ? 116 GLN A CD 19 ATOM 43116 O OE1 . GLN A 1 116 ? 8.250 -18.621 16.163 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 19 ATOM 43117 N NE2 . GLN A 1 116 ? 6.955 -17.773 17.798 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 19 ATOM 43118 H H . GLN A 1 116 ? 6.092 -14.834 14.023 1.00 0.00 ? ? ? ? ? 116 GLN A H 19 ATOM 43119 H HA . GLN A 1 116 ? 8.686 -15.587 14.622 1.00 0.00 ? ? ? ? ? 116 GLN A HA 19 ATOM 43120 H HB2 . GLN A 1 116 ? 6.403 -17.212 13.417 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 19 ATOM 43121 H HB3 . GLN A 1 116 ? 7.865 -17.907 14.087 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 19 ATOM 43122 H HG2 . GLN A 1 116 ? 6.567 -15.973 15.917 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 19 ATOM 43123 H HG3 . GLN A 1 116 ? 5.532 -17.329 15.514 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 19 ATOM 43124 H HE21 . GLN A 1 116 ? 6.209 -17.150 18.036 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 19 ATOM 43125 H HE22 . GLN A 1 116 ? 7.403 -18.311 18.512 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 19 ATOM 43126 N N . PHE A 1 117 ? 7.821 -15.977 11.444 1.00 0.00 ? ? ? ? ? 117 PHE A N 19 ATOM 43127 C CA . PHE A 1 117 ? 8.338 -16.073 10.090 1.00 0.00 ? ? ? ? ? 117 PHE A CA 19 ATOM 43128 C C . PHE A 1 117 ? 9.231 -14.875 9.758 1.00 0.00 ? ? ? ? ? 117 PHE A C 19 ATOM 43129 O O . PHE A 1 117 ? 10.179 -14.999 8.984 1.00 0.00 ? ? ? ? ? 117 PHE A O 19 ATOM 43130 C CB . PHE A 1 117 ? 7.132 -16.072 9.149 1.00 0.00 ? ? ? ? ? 117 PHE A CB 19 ATOM 43131 C CG . PHE A 1 117 ? 7.502 -16.089 7.664 1.00 0.00 ? ? ? ? ? 117 PHE A CG 19 ATOM 43132 C CD1 . PHE A 1 117 ? 7.128 -15.059 6.858 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 19 ATOM 43133 C CD2 . PHE A 1 117 ? 8.203 -17.135 7.150 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 19 ATOM 43134 C CE1 . PHE A 1 117 ? 7.471 -15.075 5.480 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 19 ATOM 43135 C CE2 . PHE A 1 117 ? 8.546 -17.151 5.772 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 19 ATOM 43136 C CZ . PHE A 1 117 ? 8.172 -16.121 4.966 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 19 ATOM 43137 H H . PHE A 1 117 ? 6.824 -16.010 11.519 1.00 0.00 ? ? ? ? ? 117 PHE A H 19 ATOM 43138 H HA . PHE A 1 117 ? 8.927 -16.989 10.033 1.00 0.00 ? ? ? ? ? 117 PHE A HA 19 ATOM 43139 H HB2 . PHE A 1 117 ? 6.512 -16.940 9.368 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 19 ATOM 43140 H HB3 . PHE A 1 117 ? 6.527 -15.188 9.351 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 19 ATOM 43141 H HD1 . PHE A 1 117 ? 6.566 -14.221 7.270 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 19 ATOM 43142 H HD2 . PHE A 1 117 ? 8.503 -17.960 7.796 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 19 ATOM 43143 H HE1 . PHE A 1 117 ? 7.171 -14.250 4.834 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 19 ATOM 43144 H HE2 . PHE A 1 117 ? 9.109 -17.989 5.360 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 19 ATOM 43145 H HZ . PHE A 1 117 ? 8.436 -16.134 3.908 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 19 ATOM 43146 N N . TRP A 1 118 ? 8.896 -13.744 10.360 1.00 0.00 ? ? ? ? ? 118 TRP A N 19 ATOM 43147 C CA . TRP A 1 118 ? 9.655 -12.525 10.138 1.00 0.00 ? ? ? ? ? 118 TRP A CA 19 ATOM 43148 C C . TRP A 1 118 ? 10.955 -12.625 10.939 1.00 0.00 ? ? ? ? ? 118 TRP A C 19 ATOM 43149 O O . TRP A 1 118 ? 11.895 -11.868 10.700 1.00 0.00 ? ? ? ? ? 118 TRP A O 19 ATOM 43150 C CB . TRP A 1 118 ? 8.826 -11.290 10.496 1.00 0.00 ? ? ? ? ? 118 TRP A CB 19 ATOM 43151 C CG . TRP A 1 118 ? 7.702 -10.985 9.504 1.00 0.00 ? ? ? ? ? 118 TRP A CG 19 ATOM 43152 C CD1 . TRP A 1 118 ? 6.381 -11.100 9.693 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 19 ATOM 43153 C CD2 . TRP A 1 118 ? 7.856 -10.507 8.151 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 19 ATOM 43154 N NE1 . TRP A 1 118 ? 5.674 -10.733 8.566 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 19 ATOM 43155 C CE2 . TRP A 1 118 ? 6.600 -10.361 7.598 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 19 ATOM 43156 C CE3 . TRP A 1 118 ? 9.018 -10.208 7.418 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 19 ATOM 43157 C CZ2 . TRP A 1 118 ? 6.386 -9.912 6.289 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 19 ATOM 43158 C CZ3 . TRP A 1 118 ? 8.787 -9.761 6.112 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 19 ATOM 43159 C CH2 . TRP A 1 118 ? 7.529 -9.609 5.540 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 19 ATOM 43160 H H . TRP A 1 118 ? 8.123 -13.652 10.988 1.00 0.00 ? ? ? ? ? 118 TRP A H 19 ATOM 43161 H HA . TRP A 1 118 ? 9.877 -12.460 9.073 1.00 0.00 ? ? ? ? ? 118 TRP A HA 19 ATOM 43162 H HB2 . TRP A 1 118 ? 8.394 -11.430 11.487 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 19 ATOM 43163 H HB3 . TRP A 1 118 ? 9.488 -10.425 10.556 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 19 ATOM 43164 H HD1 . TRP A 1 118 ? 5.921 -11.441 10.621 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 19 ATOM 43165 H HE1 . TRP A 1 118 ? 4.590 -10.735 8.455 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 19 ATOM 43166 H HE3 . TRP A 1 118 ? 10.021 -10.315 7.832 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 19 ATOM 43167 H HZ2 . TRP A 1 118 ? 5.383 -9.805 5.876 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 19 ATOM 43168 H HZ3 . TRP A 1 118 ? 9.655 -9.515 5.499 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 19 ATOM 43169 H HH2 . TRP A 1 118 ? 7.433 -9.254 4.514 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 19 ATOM 43170 N N . LYS A 1 119 ? 10.967 -13.565 11.872 1.00 0.00 ? ? ? ? ? 119 LYS A N 19 ATOM 43171 C CA . LYS A 1 119 ? 12.136 -13.774 12.709 1.00 0.00 ? ? ? ? ? 119 LYS A CA 19 ATOM 43172 C C . LYS A 1 119 ? 13.052 -14.807 12.050 1.00 0.00 ? ? ? ? ? 119 LYS A C 19 ATOM 43173 O O . LYS A 1 119 ? 14.231 -14.902 12.387 1.00 0.00 ? ? ? ? ? 119 LYS A O 19 ATOM 43174 C CB . LYS A 1 119 ? 11.716 -14.144 14.133 1.00 0.00 ? ? ? ? ? 119 LYS A CB 19 ATOM 43175 C CG . LYS A 1 119 ? 12.610 -15.250 14.699 1.00 0.00 ? ? ? ? ? 119 LYS A CG 19 ATOM 43176 C CD . LYS A 1 119 ? 12.187 -16.622 14.171 1.00 0.00 ? ? ? ? ? 119 LYS A CD 19 ATOM 43177 C CE . LYS A 1 119 ? 12.518 -17.723 15.180 1.00 0.00 ? ? ? ? ? 119 LYS A CE 19 ATOM 43178 N NZ . LYS A 1 119 ? 12.164 -19.052 14.632 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 19 ATOM 43179 H H . LYS A 1 119 ? 10.198 -14.176 12.060 1.00 0.00 ? ? ? ? ? 119 LYS A H 19 ATOM 43180 H HA . LYS A 1 119 ? 12.670 -12.826 12.767 1.00 0.00 ? ? ? ? ? 119 LYS A HA 19 ATOM 43181 H HB2 . LYS A 1 119 ? 11.771 -13.264 14.773 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 19 ATOM 43182 H HB3 . LYS A 1 119 ? 10.677 -14.475 14.135 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 19 ATOM 43183 H HG2 . LYS A 1 119 ? 13.648 -15.056 14.428 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 19 ATOM 43184 H HG3 . LYS A 1 119 ? 12.559 -15.243 15.787 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 19 ATOM 43185 H HD2 . LYS A 1 119 ? 11.116 -16.622 13.966 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 19 ATOM 43186 H HD3 . LYS A 1 119 ? 12.692 -16.824 13.227 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 19 ATOM 43187 H HE2 . LYS A 1 119 ? 13.580 -17.694 15.423 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 19 ATOM 43188 H HE3 . LYS A 1 119 ? 11.973 -17.550 16.108 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 19 ATOM 43189 H HZ1 . LYS A 1 119 ? 12.098 -19.714 15.378 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 19 ATOM 43190 H HZ2 . LYS A 1 119 ? 11.285 -18.994 14.158 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 19 ATOM 43191 H HZ3 . LYS A 1 119 ? 12.871 -19.345 13.987 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 19 ATOM 43192 N N . GLU A 1 120 ? 12.474 -15.556 11.121 1.00 0.00 ? ? ? ? ? 120 GLU A N 19 ATOM 43193 C CA . GLU A 1 120 ? 13.224 -16.578 10.412 1.00 0.00 ? ? ? ? ? 120 GLU A CA 19 ATOM 43194 C C . GLU A 1 120 ? 13.568 -16.100 8.999 1.00 0.00 ? ? ? ? ? 120 GLU A C 19 ATOM 43195 O O . GLU A 1 120 ? 14.706 -16.239 8.553 1.00 0.00 ? ? ? ? ? 120 GLU A O 19 ATOM 43196 C CB . GLU A 1 120 ? 12.449 -17.897 10.371 1.00 0.00 ? ? ? ? ? 120 GLU A CB 19 ATOM 43197 C CG . GLU A 1 120 ? 12.647 -18.689 11.664 1.00 0.00 ? ? ? ? ? 120 GLU A CG 19 ATOM 43198 C CD . GLU A 1 120 ? 12.779 -20.186 11.376 1.00 0.00 ? ? ? ? ? 120 GLU A CD 19 ATOM 43199 O OE1 . GLU A 1 120 ? 13.915 -20.607 11.070 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 19 ATOM 43200 O OE2 . GLU A 1 120 ? 11.740 -20.876 11.468 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 19 ATOM 43201 H H . GLU A 1 120 ? 11.515 -15.472 10.853 1.00 0.00 ? ? ? ? ? 120 GLU A H 19 ATOM 43202 H HA . GLU A 1 120 ? 14.139 -16.719 10.987 1.00 0.00 ? ? ? ? ? 120 GLU A HA 19 ATOM 43203 H HB2 . GLU A 1 120 ? 11.389 -17.695 10.222 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 19 ATOM 43204 H HB3 . GLU A 1 120 ? 12.782 -18.492 9.521 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 19 ATOM 43205 H HG2 . GLU A 1 120 ? 13.540 -18.335 12.179 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 19 ATOM 43206 H HG3 . GLU A 1 120 ? 11.804 -18.517 12.333 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 19 ATOM 43207 N N . VAL A 1 121 ? 12.564 -15.547 8.335 1.00 0.00 ? ? ? ? ? 121 VAL A N 19 ATOM 43208 C CA . VAL A 1 121 ? 12.746 -15.048 6.983 1.00 0.00 ? ? ? ? ? 121 VAL A CA 19 ATOM 43209 C C . VAL A 1 121 ? 13.634 -13.803 7.019 1.00 0.00 ? ? ? ? ? 121 VAL A C 19 ATOM 43210 O O . VAL A 1 121 ? 13.307 -12.821 7.683 1.00 0.00 ? ? ? ? ? 121 VAL A O 19 ATOM 43211 C CB . VAL A 1 121 ? 11.385 -14.793 6.332 1.00 0.00 ? ? ? ? ? 121 VAL A CB 19 ATOM 43212 C CG1 . VAL A 1 121 ? 10.720 -13.546 6.920 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 19 ATOM 43213 C CG2 . VAL A 1 121 ? 11.517 -14.678 4.812 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 19 ATOM 43214 H H . VAL A 1 121 ? 11.641 -15.438 8.706 1.00 0.00 ? ? ? ? ? 121 VAL A H 19 ATOM 43215 H HA . VAL A 1 121 ? 13.253 -15.825 6.411 1.00 0.00 ? ? ? ? ? 121 VAL A HA 19 ATOM 43216 H HB . VAL A 1 121 ? 10.744 -15.648 6.549 1.00 0.00 ? ? ? ? ? 121 VAL A HB 19 ATOM 43217 H HG11 . VAL A 1 121 ? 10.856 -12.707 6.239 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 19 ATOM 43218 H HG12 . VAL A 1 121 ? 9.656 -13.733 7.060 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 19 ATOM 43219 H HG13 . VAL A 1 121 ? 11.177 -13.311 7.882 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 19 ATOM 43220 H HG21 . VAL A 1 121 ? 10.760 -15.299 4.334 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 19 ATOM 43221 H HG22 . VAL A 1 121 ? 11.377 -13.639 4.513 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 19 ATOM 43222 H HG23 . VAL A 1 121 ? 12.508 -15.013 4.507 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 19 ATOM 43223 N N . PRO A 1 122 ? 14.770 -13.886 6.276 1.00 0.00 ? ? ? ? ? 122 PRO A N 19 ATOM 43224 C CA . PRO A 1 122 ? 15.708 -12.778 6.217 1.00 0.00 ? ? ? ? ? 122 PRO A CA 19 ATOM 43225 C C . PRO A 1 122 ? 15.171 -11.652 5.331 1.00 0.00 ? ? ? ? ? 122 PRO A C 19 ATOM 43226 O O . PRO A 1 122 ? 14.217 -11.849 4.581 1.00 0.00 ? ? ? ? ? 122 PRO A O 19 ATOM 43227 C CB . PRO A 1 122 ? 16.999 -13.383 5.690 1.00 0.00 ? ? ? ? ? 122 PRO A CB 19 ATOM 43228 C CG . PRO A 1 122 ? 16.607 -14.699 5.037 1.00 0.00 ? ? ? ? ? 122 PRO A CG 19 ATOM 43229 C CD . PRO A 1 122 ? 15.191 -15.033 5.477 1.00 0.00 ? ? ? ? ? 122 PRO A CD 19 ATOM 43230 H HA . PRO A 1 122 ? 15.830 -12.377 7.125 1.00 0.00 ? ? ? ? ? 122 PRO A HA 19 ATOM 43231 H HB2 . PRO A 1 122 ? 17.478 -12.718 4.971 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 19 ATOM 43232 H HB3 . PRO A 1 122 ? 17.713 -13.546 6.498 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 19 ATOM 43233 H HG2 . PRO A 1 122 ? 16.661 -14.617 3.952 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 19 ATOM 43234 H HG3 . PRO A 1 122 ? 17.295 -15.491 5.332 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 19 ATOM 43235 H HD2 . PRO A 1 122 ? 14.534 -15.180 4.619 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 19 ATOM 43236 H HD3 . PRO A 1 122 ? 15.164 -15.954 6.060 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 19 ATOM 43237 N N . ARG A 1 123 ? 15.808 -10.496 5.448 1.00 0.00 ? ? ? ? ? 123 ARG A N 19 ATOM 43238 C CA . ARG A 1 123 ? 15.406 -9.338 4.668 1.00 0.00 ? ? ? ? ? 123 ARG A CA 19 ATOM 43239 C C . ARG A 1 123 ? 15.903 -9.470 3.227 1.00 0.00 ? ? ? ? ? 123 ARG A C 19 ATOM 43240 O O . ARG A 1 123 ? 15.679 -8.582 2.406 1.00 0.00 ? ? ? ? ? 123 ARG A O 19 ATOM 43241 C CB . ARG A 1 123 ? 15.958 -8.046 5.274 1.00 0.00 ? ? ? ? ? 123 ARG A CB 19 ATOM 43242 C CG . ARG A 1 123 ? 17.428 -8.210 5.667 1.00 0.00 ? ? ? ? ? 123 ARG A CG 19 ATOM 43243 C CD . ARG A 1 123 ? 17.565 -8.524 7.158 1.00 0.00 ? ? ? ? ? 123 ARG A CD 19 ATOM 43244 N NE . ARG A 1 123 ? 17.963 -7.306 7.898 1.00 0.00 ? ? ? ? ? 123 ARG A NE 19 ATOM 43245 C CZ . ARG A 1 123 ? 18.464 -7.311 9.140 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 19 ATOM 43246 N NH1 . ARG A 1 123 ? 18.633 -8.471 9.789 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 19 ATOM 43247 N NH2 . ARG A 1 123 ? 18.797 -6.156 9.733 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 19 ATOM 43248 H H . ARG A 1 123 ? 16.583 -10.344 6.061 1.00 0.00 ? ? ? ? ? 123 ARG A H 19 ATOM 43249 H HA . ARG A 1 123 ? 14.316 -9.339 4.709 1.00 0.00 ? ? ? ? ? 123 ARG A HA 19 ATOM 43250 H HB2 . ARG A 1 123 ? 15.859 -7.232 4.556 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 19 ATOM 43251 H HB3 . ARG A 1 123 ? 15.372 -7.772 6.151 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 19 ATOM 43252 H HG2 . ARG A 1 123 ? 17.878 -9.011 5.080 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 19 ATOM 43253 H HG3 . ARG A 1 123 ? 17.975 -7.297 5.432 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 19 ATOM 43254 H HD2 . ARG A 1 123 ? 16.620 -8.903 7.547 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 19 ATOM 43255 H HD3 . ARG A 1 123 ? 18.308 -9.308 7.306 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 19 ATOM 43256 H HE . ARG A 1 123 ? 17.850 -6.423 7.442 1.00 0.00 ? ? ? ? ? 123 ARG A HE 19 ATOM 43257 H HH11 . ARG A 1 123 ? 18.384 -9.332 9.347 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 19 ATOM 43258 H HH12 . ARG A 1 123 ? 19.007 -8.475 10.717 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 19 ATOM 43259 H HH21 . ARG A 1 123 ? 18.671 -5.291 9.249 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 19 ATOM 43260 H HH22 . ARG A 1 123 ? 19.171 -6.160 10.661 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 19 ATOM 43261 N N . ASN A 1 124 ? 16.567 -10.586 2.964 1.00 0.00 ? ? ? ? ? 124 ASN A N 19 ATOM 43262 C CA . ASN A 1 124 ? 17.097 -10.846 1.637 1.00 0.00 ? ? ? ? ? 124 ASN A CA 19 ATOM 43263 C C . ASN A 1 124 ? 16.188 -11.843 0.915 1.00 0.00 ? ? ? ? ? 124 ASN A C 19 ATOM 43264 O O . ASN A 1 124 ? 16.365 -12.101 -0.275 1.00 0.00 ? ? ? ? ? 124 ASN A O 19 ATOM 43265 C CB . ASN A 1 124 ? 18.499 -11.455 1.713 1.00 0.00 ? ? ? ? ? 124 ASN A CB 19 ATOM 43266 C CG . ASN A 1 124 ? 19.522 -10.566 1.003 1.00 0.00 ? ? ? ? ? 124 ASN A CG 19 ATOM 43267 O OD1 . ASN A 1 124 ? 19.222 -9.480 0.537 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 19 ATOM 43268 N ND2 . ASN A 1 124 ? 20.745 -11.087 0.947 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 19 ATOM 43269 H H . ASN A 1 124 ? 16.744 -11.303 3.638 1.00 0.00 ? ? ? ? ? 124 ASN A H 19 ATOM 43270 H HA . ASN A 1 124 ? 17.125 -9.875 1.144 1.00 0.00 ? ? ? ? ? 124 ASN A HA 19 ATOM 43271 H HB2 . ASN A 1 124 ? 18.787 -11.585 2.756 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 19 ATOM 43272 H HB3 . ASN A 1 124 ? 18.495 -12.446 1.258 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 19 ATOM 43273 H HD21 . ASN A 1 124 ? 20.925 -11.985 1.350 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 19 ATOM 43274 H HD22 . ASN A 1 124 ? 21.484 -10.581 0.503 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 19 ATOM 43275 N N . LYS A 1 125 ? 15.235 -12.376 1.665 1.00 0.00 ? ? ? ? ? 125 LYS A N 19 ATOM 43276 C CA . LYS A 1 125 ? 14.297 -13.338 1.112 1.00 0.00 ? ? ? ? ? 125 LYS A CA 19 ATOM 43277 C C . LYS A 1 125 ? 12.925 -12.679 0.963 1.00 0.00 ? ? ? ? ? 125 LYS A C 19 ATOM 43278 O O . LYS A 1 125 ? 12.123 -13.088 0.124 1.00 0.00 ? ? ? ? ? 125 LYS A O 19 ATOM 43279 C CB . LYS A 1 125 ? 14.278 -14.614 1.956 1.00 0.00 ? ? ? ? ? 125 LYS A CB 19 ATOM 43280 C CG . LYS A 1 125 ? 15.652 -15.287 1.964 1.00 0.00 ? ? ? ? ? 125 LYS A CG 19 ATOM 43281 C CD . LYS A 1 125 ? 15.836 -16.172 0.730 1.00 0.00 ? ? ? ? ? 125 LYS A CD 19 ATOM 43282 C CE . LYS A 1 125 ? 16.745 -17.363 1.041 1.00 0.00 ? ? ? ? ? 125 LYS A CE 19 ATOM 43283 N NZ . LYS A 1 125 ? 17.128 -18.061 -0.207 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 19 ATOM 43284 H H . LYS A 1 125 ? 15.098 -12.160 2.632 1.00 0.00 ? ? ? ? ? 125 LYS A H 19 ATOM 43285 H HA . LYS A 1 125 ? 14.658 -13.613 0.121 1.00 0.00 ? ? ? ? ? 125 LYS A HA 19 ATOM 43286 H HB2 . LYS A 1 125 ? 13.980 -14.374 2.977 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 19 ATOM 43287 H HB3 . LYS A 1 125 ? 13.533 -15.304 1.561 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 19 ATOM 43288 H HG2 . LYS A 1 125 ? 16.433 -14.527 1.991 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 19 ATOM 43289 H HG3 . LYS A 1 125 ? 15.761 -15.887 2.867 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 19 ATOM 43290 H HD2 . LYS A 1 125 ? 14.865 -16.530 0.387 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 19 ATOM 43291 H HD3 . LYS A 1 125 ? 16.264 -15.585 -0.082 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 19 ATOM 43292 H HE2 . LYS A 1 125 ? 17.638 -17.020 1.562 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 19 ATOM 43293 H HE3 . LYS A 1 125 ? 16.232 -18.055 1.708 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 19 ATOM 43294 H HZ1 . LYS A 1 125 ? 16.385 -18.665 -0.493 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 19 ATOM 43295 H HZ2 . LYS A 1 125 ? 17.306 -17.388 -0.925 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 19 ATOM 43296 H HZ3 . LYS A 1 125 ? 17.954 -18.602 -0.046 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 19 ATOM 43297 N N . VAL A 1 126 ? 12.696 -11.668 1.789 1.00 0.00 ? ? ? ? ? 126 VAL A N 19 ATOM 43298 C CA . VAL A 1 126 ? 11.434 -10.949 1.759 1.00 0.00 ? ? ? ? ? 126 VAL A CA 19 ATOM 43299 C C . VAL A 1 126 ? 11.563 -9.739 0.831 1.00 0.00 ? ? ? ? ? 126 VAL A C 19 ATOM 43300 O O . VAL A 1 126 ? 12.615 -9.103 0.778 1.00 0.00 ? ? ? ? ? 126 VAL A O 19 ATOM 43301 C CB . VAL A 1 126 ? 11.015 -10.569 3.181 1.00 0.00 ? ? ? ? ? 126 VAL A CB 19 ATOM 43302 C CG1 . VAL A 1 126 ? 12.130 -9.802 3.895 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 19 ATOM 43303 C CG2 . VAL A 1 126 ? 9.714 -9.763 3.173 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 19 ATOM 43304 H H . VAL A 1 126 ? 13.353 -11.342 2.468 1.00 0.00 ? ? ? ? ? 126 VAL A H 19 ATOM 43305 H HA . VAL A 1 126 ? 10.680 -11.623 1.354 1.00 0.00 ? ? ? ? ? 126 VAL A HA 19 ATOM 43306 H HB . VAL A 1 126 ? 10.834 -11.490 3.735 1.00 0.00 ? ? ? ? ? 126 VAL A HB 19 ATOM 43307 H HG11 . VAL A 1 126 ? 12.540 -10.419 4.695 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 19 ATOM 43308 H HG12 . VAL A 1 126 ? 12.918 -9.559 3.182 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 19 ATOM 43309 H HG13 . VAL A 1 126 ? 11.725 -8.882 4.318 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 19 ATOM 43310 H HG21 . VAL A 1 126 ? 9.909 -8.754 3.536 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 19 ATOM 43311 H HG22 . VAL A 1 126 ? 9.324 -9.714 2.156 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 19 ATOM 43312 H HG23 . VAL A 1 126 ? 8.982 -10.247 3.820 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 19 ATOM 43313 N N . MET A 1 127 ? 10.479 -9.458 0.123 1.00 0.00 ? ? ? ? ? 127 MET A N 19 ATOM 43314 C CA . MET A 1 127 ? 10.459 -8.337 -0.800 1.00 0.00 ? ? ? ? ? 127 MET A CA 19 ATOM 43315 C C . MET A 1 127 ? 10.175 -7.026 -0.064 1.00 0.00 ? ? ? ? ? 127 MET A C 19 ATOM 43316 O O . MET A 1 127 ? 9.474 -7.016 0.947 1.00 0.00 ? ? ? ? ? 127 MET A O 19 ATOM 43317 C CB . MET A 1 127 ? 9.382 -8.569 -1.862 1.00 0.00 ? ? ? ? ? 127 MET A CB 19 ATOM 43318 C CG . MET A 1 127 ? 9.247 -7.354 -2.782 1.00 0.00 ? ? ? ? ? 127 MET A CG 19 ATOM 43319 S SD . MET A 1 127 ? 7.808 -7.532 -3.823 1.00 0.00 ? ? ? ? ? 127 MET A SD 19 ATOM 43320 C CE . MET A 1 127 ? 6.522 -7.460 -2.588 1.00 0.00 ? ? ? ? ? 127 MET A CE 19 ATOM 43321 H H . MET A 1 127 ? 9.628 -9.981 0.172 1.00 0.00 ? ? ? ? ? 127 MET A H 19 ATOM 43322 H HA . MET A 1 127 ? 11.454 -8.304 -1.244 1.00 0.00 ? ? ? ? ? 127 MET A HA 19 ATOM 43323 H HB2 . MET A 1 127 ? 9.634 -9.450 -2.453 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 19 ATOM 43324 H HB3 . MET A 1 127 ? 8.427 -8.772 -1.379 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 19 ATOM 43325 H HG2 . MET A 1 127 ? 9.165 -6.444 -2.187 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 19 ATOM 43326 H HG3 . MET A 1 127 ? 10.141 -7.252 -3.397 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 19 ATOM 43327 H HE1 . MET A 1 127 ? 6.858 -6.853 -1.747 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 19 ATOM 43328 H HE2 . MET A 1 127 ? 5.626 -7.014 -3.022 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 19 ATOM 43329 H HE3 . MET A 1 127 ? 6.294 -8.468 -2.241 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 19 ATOM 43330 N N . GLU A 1 128 ? 10.734 -5.950 -0.599 1.00 0.00 ? ? ? ? ? 128 GLU A N 19 ATOM 43331 C CA . GLU A 1 128 ? 10.549 -4.637 -0.006 1.00 0.00 ? ? ? ? ? 128 GLU A CA 19 ATOM 43332 C C . GLU A 1 128 ? 10.085 -3.636 -1.066 1.00 0.00 ? ? ? ? ? 128 GLU A C 19 ATOM 43333 O O . GLU A 1 128 ? 10.725 -3.485 -2.105 1.00 0.00 ? ? ? ? ? 128 GLU A O 19 ATOM 43334 C CB . GLU A 1 128 ? 11.833 -4.158 0.675 1.00 0.00 ? ? ? ? ? 128 GLU A CB 19 ATOM 43335 C CG . GLU A 1 128 ? 12.222 -5.087 1.827 1.00 0.00 ? ? ? ? ? 128 GLU A CG 19 ATOM 43336 C CD . GLU A 1 128 ? 13.598 -4.720 2.387 1.00 0.00 ? ? ? ? ? 128 GLU A CD 19 ATOM 43337 O OE1 . GLU A 1 128 ? 14.517 -4.539 1.560 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 19 ATOM 43338 O OE2 . GLU A 1 128 ? 13.699 -4.628 3.629 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 19 ATOM 43339 H H . GLU A 1 128 ? 11.303 -5.967 -1.422 1.00 0.00 ? ? ? ? ? 128 GLU A H 19 ATOM 43340 H HA . GLU A 1 128 ? 9.772 -4.766 0.747 1.00 0.00 ? ? ? ? ? 128 GLU A HA 19 ATOM 43341 H HB2 . GLU A 1 128 ? 12.642 -4.118 -0.054 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 19 ATOM 43342 H HB3 . GLU A 1 128 ? 11.693 -3.145 1.052 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 19 ATOM 43343 H HG2 . GLU A 1 128 ? 11.475 -5.025 2.618 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 19 ATOM 43344 H HG3 . GLU A 1 128 ? 12.232 -6.120 1.478 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 19 ATOM 43345 N N . HIS A 1 129 ? 8.974 -2.978 -0.766 1.00 0.00 ? ? ? ? ? 129 HIS A N 19 ATOM 43346 C CA . HIS A 1 129 ? 8.417 -1.996 -1.680 1.00 0.00 ? ? ? ? ? 129 HIS A CA 19 ATOM 43347 C C . HIS A 1 129 ? 7.989 -0.752 -0.898 1.00 0.00 ? ? ? ? ? 129 HIS A C 19 ATOM 43348 O O . HIS A 1 129 ? 7.173 -0.841 0.018 1.00 0.00 ? ? ? ? ? 129 HIS A O 19 ATOM 43349 C CB . HIS A 1 129 ? 7.276 -2.603 -2.500 1.00 0.00 ? ? ? ? ? 129 HIS A CB 19 ATOM 43350 C CG . HIS A 1 129 ? 6.851 -1.759 -3.678 1.00 0.00 ? ? ? ? ? 129 HIS A CG 19 ATOM 43351 N ND1 . HIS A 1 129 ? 7.645 -1.577 -4.796 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 19 ATOM 43352 C CD2 . HIS A 1 129 ? 5.706 -1.052 -3.900 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 19 ATOM 43353 C CE1 . HIS A 1 129 ? 6.999 -0.793 -5.646 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 19 ATOM 43354 N NE2 . HIS A 1 129 ? 5.797 -0.468 -5.089 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 19 ATOM 43355 H H . HIS A 1 129 ? 8.460 -3.107 0.081 1.00 0.00 ? ? ? ? ? 129 HIS A H 19 ATOM 43356 H HA . HIS A 1 129 ? 9.214 -1.723 -2.371 1.00 0.00 ? ? ? ? ? 129 HIS A HA 19 ATOM 43357 H HB2 . HIS A 1 129 ? 7.584 -3.584 -2.861 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 19 ATOM 43358 H HB3 . HIS A 1 129 ? 6.417 -2.758 -1.848 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 19 ATOM 43359 H HD1 . HIS A 1 129 ? 8.554 -1.971 -4.938 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 19 ATOM 43360 H HD2 . HIS A 1 129 ? 4.859 -0.979 -3.217 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 19 ATOM 43361 H HE1 . HIS A 1 129 ? 7.363 -0.466 -6.620 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 19 ATOM 43362 N N . ARG A 1 130 ? 8.558 0.378 -1.289 1.00 0.00 ? ? ? ? ? 130 ARG A N 19 ATOM 43363 C CA . ARG A 1 130 ? 8.246 1.638 -0.637 1.00 0.00 ? ? ? ? ? 130 ARG A CA 19 ATOM 43364 C C . ARG A 1 130 ? 7.110 2.350 -1.373 1.00 0.00 ? ? ? ? ? 130 ARG A C 19 ATOM 43365 O O . ARG A 1 130 ? 7.068 2.353 -2.603 1.00 0.00 ? ? ? ? ? 130 ARG A O 19 ATOM 43366 C CB . ARG A 1 130 ? 9.470 2.555 -0.594 1.00 0.00 ? ? ? ? ? 130 ARG A CB 19 ATOM 43367 C CG . ARG A 1 130 ? 10.359 2.228 0.608 1.00 0.00 ? ? ? ? ? 130 ARG A CG 19 ATOM 43368 C CD . ARG A 1 130 ? 11.720 1.695 0.155 1.00 0.00 ? ? ? ? ? 130 ARG A CD 19 ATOM 43369 N NE . ARG A 1 130 ? 12.717 2.788 0.156 1.00 0.00 ? ? ? ? ? 130 ARG A NE 19 ATOM 43370 C CZ . ARG A 1 130 ? 13.210 3.353 1.267 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 19 ATOM 43371 N NH1 . ARG A 1 130 ? 12.802 2.932 2.471 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 19 ATOM 43372 N NH2 . ARG A 1 130 ? 14.112 4.340 1.173 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 19 ATOM 43373 H H . ARG A 1 130 ? 9.221 0.442 -2.036 1.00 0.00 ? ? ? ? ? 130 ARG A H 19 ATOM 43374 H HA . ARG A 1 130 ? 7.945 1.362 0.374 1.00 0.00 ? ? ? ? ? 130 ARG A HA 19 ATOM 43375 H HB2 . ARG A 1 130 ? 10.043 2.446 -1.515 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 19 ATOM 43376 H HB3 . ARG A 1 130 ? 9.149 3.595 -0.541 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 19 ATOM 43377 H HG2 . ARG A 1 130 ? 10.498 3.122 1.216 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 19 ATOM 43378 H HG3 . ARG A 1 130 ? 9.866 1.487 1.238 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 19 ATOM 43379 H HD2 . ARG A 1 130 ? 12.045 0.894 0.818 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 19 ATOM 43380 H HD3 . ARG A 1 130 ? 11.638 1.268 -0.845 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 19 ATOM 43381 H HE . ARG A 1 130 ? 13.043 3.127 -0.726 1.00 0.00 ? ? ? ? ? 130 ARG A HE 19 ATOM 43382 H HH11 . ARG A 1 130 ? 12.128 2.196 2.542 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 19 ATOM 43383 H HH12 . ARG A 1 130 ? 13.170 3.354 3.300 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 19 ATOM 43384 H HH21 . ARG A 1 130 ? 14.417 4.654 0.274 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 19 ATOM 43385 H HH22 . ARG A 1 130 ? 14.480 4.762 2.001 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 19 ATOM 43386 N N . LEU A 1 131 ? 6.216 2.937 -0.591 1.00 0.00 ? ? ? ? ? 131 LEU A N 19 ATOM 43387 C CA . LEU A 1 131 ? 5.082 3.650 -1.154 1.00 0.00 ? ? ? ? ? 131 LEU A CA 19 ATOM 43388 C C . LEU A 1 131 ? 5.171 5.128 -0.765 1.00 0.00 ? ? ? ? ? 131 LEU A C 19 ATOM 43389 O O . LEU A 1 131 ? 5.714 5.465 0.286 1.00 0.00 ? ? ? ? ? 131 LEU A O 19 ATOM 43390 C CB . LEU A 1 131 ? 3.769 2.983 -0.739 1.00 0.00 ? ? ? ? ? 131 LEU A CB 19 ATOM 43391 C CG . LEU A 1 131 ? 2.975 2.311 -1.861 1.00 0.00 ? ? ? ? ? 131 LEU A CG 19 ATOM 43392 C CD1 . LEU A 1 131 ? 2.114 1.170 -1.315 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 19 ATOM 43393 C CD2 . LEU A 1 131 ? 2.145 3.336 -2.636 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 19 ATOM 43394 H H . LEU A 1 131 ? 6.257 2.930 0.408 1.00 0.00 ? ? ? ? ? 131 LEU A H 19 ATOM 43395 H HA . LEU A 1 131 ? 5.154 3.574 -2.239 1.00 0.00 ? ? ? ? ? 131 LEU A HA 19 ATOM 43396 H HB2 . LEU A 1 131 ? 3.990 2.234 0.022 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 19 ATOM 43397 H HB3 . LEU A 1 131 ? 3.134 3.735 -0.272 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 19 ATOM 43398 H HG . LEU A 1 131 ? 3.682 1.872 -2.564 1.00 0.00 ? ? ? ? ? 131 LEU A HG 19 ATOM 43399 H HD11 . LEU A 1 131 ? 1.980 1.298 -0.241 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 19 ATOM 43400 H HD12 . LEU A 1 131 ? 1.141 1.182 -1.807 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 19 ATOM 43401 H HD13 . LEU A 1 131 ? 2.607 0.217 -1.510 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 19 ATOM 43402 H HD21 . LEU A 1 131 ? 2.511 4.339 -2.417 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 19 ATOM 43403 H HD22 . LEU A 1 131 ? 2.233 3.142 -3.705 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 19 ATOM 43404 H HD23 . LEU A 1 131 ? 1.099 3.257 -2.337 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 19 ATOM 43405 N N . ARG A 1 132 ? 4.628 5.969 -1.633 1.00 0.00 ? ? ? ? ? 132 ARG A N 19 ATOM 43406 C CA . ARG A 1 132 ? 4.638 7.402 -1.393 1.00 0.00 ? ? ? ? ? 132 ARG A CA 19 ATOM 43407 C C . ARG A 1 132 ? 3.254 7.995 -1.662 1.00 0.00 ? ? ? ? ? 132 ARG A C 19 ATOM 43408 O O . ARG A 1 132 ? 2.441 7.391 -2.360 1.00 0.00 ? ? ? ? ? 132 ARG A O 19 ATOM 43409 C CB . ARG A 1 132 ? 5.668 8.101 -2.283 1.00 0.00 ? ? ? ? ? 132 ARG A CB 19 ATOM 43410 C CG . ARG A 1 132 ? 5.427 7.778 -3.759 1.00 0.00 ? ? ? ? ? 132 ARG A CG 19 ATOM 43411 C CD . ARG A 1 132 ? 5.321 9.058 -4.590 1.00 0.00 ? ? ? ? ? 132 ARG A CD 19 ATOM 43412 N NE . ARG A 1 132 ? 6.204 8.966 -5.774 1.00 0.00 ? ? ? ? ? 132 ARG A NE 19 ATOM 43413 C CZ . ARG A 1 132 ? 7.526 9.180 -5.744 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 19 ATOM 43414 N NH1 . ARG A 1 132 ? 8.127 9.499 -4.589 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 19 ATOM 43415 N NH2 . ARG A 1 132 ? 8.248 9.075 -6.868 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 19 ATOM 43416 H H . ARG A 1 132 ? 4.187 5.686 -2.485 1.00 0.00 ? ? ? ? ? 132 ARG A H 19 ATOM 43417 H HA . ARG A 1 132 ? 4.913 7.507 -0.343 1.00 0.00 ? ? ? ? ? 132 ARG A HA 19 ATOM 43418 H HB2 . ARG A 1 132 ? 5.614 9.179 -2.129 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 19 ATOM 43419 H HB3 . ARG A 1 132 ? 6.672 7.789 -1.998 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 19 ATOM 43420 H HG2 . ARG A 1 132 ? 6.241 7.160 -4.137 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 19 ATOM 43421 H HG3 . ARG A 1 132 ? 4.511 7.196 -3.862 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 19 ATOM 43422 H HD2 . ARG A 1 132 ? 4.289 9.212 -4.906 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 19 ATOM 43423 H HD3 . ARG A 1 132 ? 5.600 9.920 -3.984 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 19 ATOM 43424 H HE . ARG A 1 132 ? 5.787 8.730 -6.652 1.00 0.00 ? ? ? ? ? 132 ARG A HE 19 ATOM 43425 H HH11 . ARG A 1 132 ? 7.588 9.578 -3.751 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 19 ATOM 43426 H HH12 . ARG A 1 132 ? 9.114 9.658 -4.567 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 19 ATOM 43427 H HH21 . ARG A 1 132 ? 7.800 8.837 -7.730 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 19 ATOM 43428 H HH22 . ARG A 1 132 ? 9.235 9.235 -6.845 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 19 ATOM 43429 N N . CYS A 1 133 ? 3.030 9.172 -1.095 1.00 0.00 ? ? ? ? ? 133 CYS A N 19 ATOM 43430 C CA . CYS A 1 133 ? 1.758 9.854 -1.265 1.00 0.00 ? ? ? ? ? 133 CYS A CA 19 ATOM 43431 C C . CYS A 1 133 ? 1.830 10.694 -2.542 1.00 0.00 ? ? ? ? ? 133 CYS A C 19 ATOM 43432 O O . CYS A 1 133 ? 2.918 11.032 -3.006 1.00 0.00 ? ? ? ? ? 133 CYS A O 19 ATOM 43433 C CB . CYS A 1 133 ? 1.403 10.703 -0.043 1.00 0.00 ? ? ? ? ? 133 CYS A CB 19 ATOM 43434 S SG . CYS A 1 133 ? -0.374 11.136 -0.076 1.00 0.00 ? ? ? ? ? 133 CYS A SG 19 ATOM 43435 H H . CYS A 1 133 ? 3.697 9.656 -0.529 1.00 0.00 ? ? ? ? ? 133 CYS A H 19 ATOM 43436 H HA . CYS A 1 133 ? 0.997 9.079 -1.355 1.00 0.00 ? ? ? ? ? 133 CYS A HA 19 ATOM 43437 H HB2 . CYS A 1 133 ? 1.635 10.155 0.870 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 19 ATOM 43438 H HB3 . CYS A 1 133 ? 2.007 11.610 -0.033 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 19 ATOM 43439 H HG . CYS A 1 133 ? -0.263 12.112 -0.972 1.00 0.00 ? ? ? ? ? 133 CYS A HG 19 ATOM 43440 N N . HIS A 1 134 ? 0.658 11.006 -3.074 1.00 0.00 ? ? ? ? ? 134 HIS A N 19 ATOM 43441 C CA . HIS A 1 134 ? 0.575 11.800 -4.288 1.00 0.00 ? ? ? ? ? 134 HIS A CA 19 ATOM 43442 C C . HIS A 1 134 ? -0.220 13.078 -4.012 1.00 0.00 ? ? ? ? ? 134 HIS A C 19 ATOM 43443 O O . HIS A 1 134 ? -1.350 13.223 -4.477 1.00 0.00 ? ? ? ? ? 134 HIS A O 19 ATOM 43444 C CB . HIS A 1 134 ? -0.008 10.976 -5.438 1.00 0.00 ? ? ? ? ? 134 HIS A CB 19 ATOM 43445 C CG . HIS A 1 134 ? 0.869 10.929 -6.666 1.00 0.00 ? ? ? ? ? 134 HIS A CG 19 ATOM 43446 N ND1 . HIS A 1 134 ? 2.248 10.841 -6.600 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 19 ATOM 43447 C CD2 . HIS A 1 134 ? 0.548 10.958 -7.992 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 19 ATOM 43448 C CE1 . HIS A 1 134 ? 2.726 10.820 -7.835 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 19 ATOM 43449 N NE2 . HIS A 1 134 ? 1.671 10.892 -8.696 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 19 ATOM 43450 H H . HIS A 1 134 ? -0.222 10.727 -2.691 1.00 0.00 ? ? ? ? ? 134 HIS A H 19 ATOM 43451 H HA . HIS A 1 134 ? 1.596 12.069 -4.557 1.00 0.00 ? ? ? ? ? 134 HIS A HA 19 ATOM 43452 H HB2 . HIS A 1 134 ? -0.183 9.958 -5.089 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 19 ATOM 43453 H HB3 . HIS A 1 134 ? -0.979 11.389 -5.712 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 19 ATOM 43454 H HD1 . HIS A 1 134 ? 2.792 10.801 -5.761 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 19 ATOM 43455 H HD2 . HIS A 1 134 ? -0.460 11.023 -8.402 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 19 ATOM 43456 H HE1 . HIS A 1 134 ? 3.778 10.755 -8.114 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 19 ATOM 43457 N N . THR A 1 135 ? 0.401 13.972 -3.257 1.00 0.00 ? ? ? ? ? 135 THR A N 19 ATOM 43458 C CA . THR A 1 135 ? -0.234 15.233 -2.914 1.00 0.00 ? ? ? ? ? 135 THR A CA 19 ATOM 43459 C C . THR A 1 135 ? 0.724 16.399 -3.167 1.00 0.00 ? ? ? ? ? 135 THR A C 19 ATOM 43460 O O . THR A 1 135 ? 1.756 16.230 -3.813 1.00 0.00 ? ? ? ? ? 135 THR A O 19 ATOM 43461 C CB . THR A 1 135 ? -0.711 15.142 -1.463 1.00 0.00 ? ? ? ? ? 135 THR A CB 19 ATOM 43462 O OG1 . THR A 1 135 ? -1.579 16.262 -1.312 1.00 0.00 ? ? ? ? ? 135 THR A OG1 19 ATOM 43463 C CG2 . THR A 1 135 ? 0.414 15.405 -0.459 1.00 0.00 ? ? ? ? ? 135 THR A CG2 19 ATOM 43464 H H . THR A 1 135 ? 1.320 13.846 -2.883 1.00 0.00 ? ? ? ? ? 135 THR A H 19 ATOM 43465 H HA . THR A 1 135 ? -1.092 15.375 -3.571 1.00 0.00 ? ? ? ? ? 135 THR A HA 19 ATOM 43466 H HB . THR A 1 135 ? -1.189 14.182 -1.270 1.00 0.00 ? ? ? ? ? 135 THR A HB 19 ATOM 43467 H HG1 . THR A 1 135 ? -2.531 15.972 -1.408 1.00 0.00 ? ? ? ? ? 135 THR A HG1 19 ATOM 43468 H HG21 . THR A 1 135 ? 0.012 15.374 0.553 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 19 ATOM 43469 H HG22 . THR A 1 135 ? 1.184 14.641 -0.568 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 19 ATOM 43470 H HG23 . THR A 1 135 ? 0.847 16.387 -0.648 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 19 ATOM 43471 N N . VAL A 1 136 ? 0.346 17.556 -2.644 1.00 0.00 ? ? ? ? ? 136 VAL A N 19 ATOM 43472 C CA . VAL A 1 136 ? 1.159 18.750 -2.805 1.00 0.00 ? ? ? ? ? 136 VAL A CA 19 ATOM 43473 C C . VAL A 1 136 ? 1.791 19.117 -1.462 1.00 0.00 ? ? ? ? ? 136 VAL A C 19 ATOM 43474 O O . VAL A 1 136 ? 1.106 19.164 -0.441 1.00 0.00 ? ? ? ? ? 136 VAL A O 19 ATOM 43475 C CB . VAL A 1 136 ? 0.315 19.881 -3.397 1.00 0.00 ? ? ? ? ? 136 VAL A CB 19 ATOM 43476 C CG1 . VAL A 1 136 ? -0.715 20.385 -2.384 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 19 ATOM 43477 C CG2 . VAL A 1 136 ? 1.202 21.025 -3.893 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 19 ATOM 43478 H H . VAL A 1 136 ? -0.495 17.686 -2.120 1.00 0.00 ? ? ? ? ? 136 VAL A H 19 ATOM 43479 H HA . VAL A 1 136 ? 1.953 18.515 -3.515 1.00 0.00 ? ? ? ? ? 136 VAL A HA 19 ATOM 43480 H HB . VAL A 1 136 ? -0.226 19.482 -4.255 1.00 0.00 ? ? ? ? ? 136 VAL A HB 19 ATOM 43481 H HG11 . VAL A 1 136 ? -1.128 19.539 -1.835 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 19 ATOM 43482 H HG12 . VAL A 1 136 ? -0.233 21.070 -1.686 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 19 ATOM 43483 H HG13 . VAL A 1 136 ? -1.517 20.905 -2.908 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 19 ATOM 43484 H HG21 . VAL A 1 136 ? 0.582 21.890 -4.129 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 19 ATOM 43485 H HG22 . VAL A 1 136 ? 1.917 21.294 -3.115 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 19 ATOM 43486 H HG23 . VAL A 1 136 ? 1.739 20.708 -4.787 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 19 ATOM 43487 N N . GLU A 1 137 ? 3.092 19.366 -1.504 1.00 0.00 ? ? ? ? ? 137 GLU A N 19 ATOM 43488 C CA . GLU A 1 137 ? 3.825 19.727 -0.303 1.00 0.00 ? ? ? ? ? 137 GLU A CA 19 ATOM 43489 C C . GLU A 1 137 ? 2.988 20.667 0.567 1.00 0.00 ? ? ? ? ? 137 GLU A C 19 ATOM 43490 O O . GLU A 1 137 ? 2.225 21.482 0.051 1.00 0.00 ? ? ? ? ? 137 GLU A O 19 ATOM 43491 C CB . GLU A 1 137 ? 5.174 20.358 -0.652 1.00 0.00 ? ? ? ? ? 137 GLU A CB 19 ATOM 43492 C CG . GLU A 1 137 ? 6.213 20.068 0.433 1.00 0.00 ? ? ? ? ? 137 GLU A CG 19 ATOM 43493 C CD . GLU A 1 137 ? 7.053 18.840 0.073 1.00 0.00 ? ? ? ? ? 137 GLU A CD 19 ATOM 43494 O OE1 . GLU A 1 137 ? 6.438 17.769 -0.121 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 19 ATOM 43495 O OE2 . GLU A 1 137 ? 8.290 19.001 -0.001 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 19 ATOM 43496 H H . GLU A 1 137 ? 3.642 19.325 -2.338 1.00 0.00 ? ? ? ? ? 137 GLU A H 19 ATOM 43497 H HA . GLU A 1 137 ? 3.996 18.788 0.225 1.00 0.00 ? ? ? ? ? 137 GLU A HA 19 ATOM 43498 H HB2 . GLU A 1 137 ? 5.524 19.972 -1.609 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 19 ATOM 43499 H HB3 . GLU A 1 137 ? 5.056 21.436 -0.768 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 19 ATOM 43500 H HG2 . GLU A 1 137 ? 6.863 20.933 0.560 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 19 ATOM 43501 H HG3 . GLU A 1 137 ? 5.712 19.902 1.387 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 19 ATOM 43502 N N . SER A 1 138 ? 3.159 20.522 1.873 1.00 0.00 ? ? ? ? ? 138 SER A N 19 ATOM 43503 C CA . SER A 1 138 ? 2.429 21.348 2.820 1.00 0.00 ? ? ? ? ? 138 SER A CA 19 ATOM 43504 C C . SER A 1 138 ? 2.343 22.785 2.302 1.00 0.00 ? ? ? ? ? 138 SER A C 19 ATOM 43505 O O . SER A 1 138 ? 3.242 23.253 1.606 1.00 0.00 ? ? ? ? ? 138 SER A O 19 ATOM 43506 C CB . SER A 1 138 ? 3.090 21.319 4.200 1.00 0.00 ? ? ? ? ? 138 SER A CB 19 ATOM 43507 O OG . SER A 1 138 ? 2.168 21.636 5.239 1.00 0.00 ? ? ? ? ? 138 SER A OG 19 ATOM 43508 H H . SER A 1 138 ? 3.781 19.856 2.285 1.00 0.00 ? ? ? ? ? 138 SER A H 19 ATOM 43509 H HA . SER A 1 138 ? 1.436 20.904 2.884 1.00 0.00 ? ? ? ? ? 138 SER A HA 19 ATOM 43510 H HB2 . SER A 1 138 ? 3.512 20.330 4.379 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 19 ATOM 43511 H HB3 . SER A 1 138 ? 3.917 22.028 4.220 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 19 ATOM 43512 H HG . SER A 1 138 ? 1.244 21.711 4.866 1.00 0.00 ? ? ? ? ? 138 SER A HG 19 ATOM 43513 N N . SER A 1 139 ? 1.252 23.445 2.664 1.00 0.00 ? ? ? ? ? 139 SER A N 19 ATOM 43514 C CA . SER A 1 139 ? 1.037 24.820 2.244 1.00 0.00 ? ? ? ? ? 139 SER A CA 19 ATOM 43515 C C . SER A 1 139 ? 2.002 25.749 2.983 1.00 0.00 ? ? ? ? ? 139 SER A C 19 ATOM 43516 O O . SER A 1 139 ? 2.217 25.599 4.185 1.00 0.00 ? ? ? ? ? 139 SER A O 19 ATOM 43517 C CB . SER A 1 139 ? -0.410 25.251 2.493 1.00 0.00 ? ? ? ? ? 139 SER A CB 19 ATOM 43518 O OG . SER A 1 139 ? -0.708 26.501 1.878 1.00 0.00 ? ? ? ? ? 139 SER A OG 19 ATOM 43519 H H . SER A 1 139 ? 0.526 23.058 3.231 1.00 0.00 ? ? ? ? ? 139 SER A H 19 ATOM 43520 H HA . SER A 1 139 ? 1.239 24.830 1.174 1.00 0.00 ? ? ? ? ? 139 SER A HA 19 ATOM 43521 H HB2 . SER A 1 139 ? -1.087 24.488 2.109 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 19 ATOM 43522 H HB3 . SER A 1 139 ? -0.588 25.324 3.566 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 19 ATOM 43523 H HG . SER A 1 139 ? -0.703 27.229 2.563 1.00 0.00 ? ? ? ? ? 139 SER A HG 19 ATOM 43524 N N . LYS A 1 140 ? 2.558 26.689 2.233 1.00 0.00 ? ? ? ? ? 140 LYS A N 19 ATOM 43525 C CA . LYS A 1 140 ? 3.495 27.643 2.801 1.00 0.00 ? ? ? ? ? 140 LYS A CA 19 ATOM 43526 C C . LYS A 1 140 ? 4.801 26.925 3.147 1.00 0.00 ? ? ? ? ? 140 LYS A C 19 ATOM 43527 O O . LYS A 1 140 ? 4.805 25.986 3.941 1.00 0.00 ? ? ? ? ? 140 LYS A O 19 ATOM 43528 C CB . LYS A 1 140 ? 2.863 28.374 3.987 1.00 0.00 ? ? ? ? ? 140 LYS A CB 19 ATOM 43529 C CG . LYS A 1 140 ? 2.926 29.891 3.794 1.00 0.00 ? ? ? ? ? 140 LYS A CG 19 ATOM 43530 C CD . LYS A 1 140 ? 4.149 30.482 4.497 1.00 0.00 ? ? ? ? ? 140 LYS A CD 19 ATOM 43531 C CE . LYS A 1 140 ? 3.730 31.471 5.587 1.00 0.00 ? ? ? ? ? 140 LYS A CE 19 ATOM 43532 N NZ . LYS A 1 140 ? 3.468 32.805 5.003 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 19 ATOM 43533 H H . LYS A 1 140 ? 2.378 26.805 1.256 1.00 0.00 ? ? ? ? ? 140 LYS A H 19 ATOM 43534 H HA . LYS A 1 140 ? 3.704 28.391 2.036 1.00 0.00 ? ? ? ? ? 140 LYS A HA 19 ATOM 43535 H HB2 . LYS A 1 140 ? 1.825 28.062 4.101 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 19 ATOM 43536 H HB3 . LYS A 1 140 ? 3.380 28.099 4.906 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 19 ATOM 43537 H HG2 . LYS A 1 140 ? 2.966 30.124 2.730 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 19 ATOM 43538 H HG3 . LYS A 1 140 ? 2.019 30.349 4.187 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 19 ATOM 43539 H HD2 . LYS A 1 140 ? 4.743 29.681 4.937 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 19 ATOM 43540 H HD3 . LYS A 1 140 ? 4.784 30.986 3.769 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 19 ATOM 43541 H HE2 . LYS A 1 140 ? 2.836 31.106 6.093 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 19 ATOM 43542 H HE3 . LYS A 1 140 ? 4.514 31.545 6.341 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 19 ATOM 43543 H HZ1 . LYS A 1 140 ? 3.913 33.506 5.561 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 19 ATOM 43544 H HZ2 . LYS A 1 140 ? 3.831 32.839 4.072 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 19 ATOM 43545 H HZ3 . LYS A 1 140 ? 2.482 32.972 4.983 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 19 ATOM 43546 N N . PRO A 1 141 ? 5.906 27.406 2.516 1.00 0.00 ? ? ? ? ? 141 PRO A N 19 ATOM 43547 C CA . PRO A 1 141 ? 7.215 26.819 2.749 1.00 0.00 ? ? ? ? ? 141 PRO A CA 19 ATOM 43548 C C . PRO A 1 141 ? 7.768 27.238 4.113 1.00 0.00 ? ? ? ? ? 141 PRO A C 19 ATOM 43549 O O . PRO A 1 141 ? 8.426 26.448 4.789 1.00 0.00 ? ? ? ? ? 141 PRO A O 19 ATOM 43550 C CB . PRO A 1 141 ? 8.072 27.297 1.588 1.00 0.00 ? ? ? ? ? 141 PRO A CB 19 ATOM 43551 C CG . PRO A 1 141 ? 7.350 28.500 1.004 1.00 0.00 ? ? ? ? ? 141 PRO A CG 19 ATOM 43552 C CD . PRO A 1 141 ? 5.938 28.516 1.569 1.00 0.00 ? ? ? ? ? 141 PRO A CD 19 ATOM 43553 H HA . PRO A 1 141 ? 7.149 25.822 2.775 1.00 0.00 ? ? ? ? ? 141 PRO A HA 19 ATOM 43554 H HB2 . PRO A 1 141 ? 9.072 27.568 1.927 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 19 ATOM 43555 H HB3 . PRO A 1 141 ? 8.191 26.512 0.841 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 19 ATOM 43556 H HG2 . PRO A 1 141 ? 7.873 29.421 1.260 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 19 ATOM 43557 H HG3 . PRO A 1 141 ? 7.325 28.439 -0.084 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 19 ATOM 43558 H HD2 . PRO A 1 141 ? 5.719 29.463 2.061 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 19 ATOM 43559 H HD3 . PRO A 1 141 ? 5.196 28.386 0.782 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 19 ATOM 43560 N N . ASN A 1 142 ? 7.481 28.479 4.476 1.00 0.00 ? ? ? ? ? 142 ASN A N 19 ATOM 43561 C CA . ASN A 1 142 ? 7.942 29.012 5.747 1.00 0.00 ? ? ? ? ? 142 ASN A CA 19 ATOM 43562 C C . ASN A 1 142 ? 9.470 28.946 5.799 1.00 0.00 ? ? ? ? ? 142 ASN A C 19 ATOM 43563 O O . ASN A 1 142 ? 10.046 27.861 5.858 1.00 0.00 ? ? ? ? ? 142 ASN A O 19 ATOM 43564 C CB . ASN A 1 142 ? 7.394 28.195 6.919 1.00 0.00 ? ? ? ? ? 142 ASN A CB 19 ATOM 43565 C CG . ASN A 1 142 ? 6.957 29.107 8.067 1.00 0.00 ? ? ? ? ? 142 ASN A CG 19 ATOM 43566 O OD1 . ASN A 1 142 ? 6.689 30.284 7.891 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 19 ATOM 43567 N ND2 . ASN A 1 142 ? 6.902 28.500 9.249 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 19 ATOM 43568 H H . ASN A 1 142 ? 6.946 29.115 3.921 1.00 0.00 ? ? ? ? ? 142 ASN A H 19 ATOM 43569 H HA . ASN A 1 142 ? 7.568 30.035 5.782 1.00 0.00 ? ? ? ? ? 142 ASN A HA 19 ATOM 43570 H HB2 . ASN A 1 142 ? 6.547 27.595 6.584 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 19 ATOM 43571 H HB3 . ASN A 1 142 ? 8.156 27.500 7.271 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 19 ATOM 43572 H HD21 . ASN A 1 142 ? 7.136 27.530 9.324 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 19 ATOM 43573 H HD22 . ASN A 1 142 ? 6.627 29.013 10.062 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 19 ATOM 43574 N N . SER A 1 143 ? 10.082 30.121 5.776 1.00 0.00 ? ? ? ? ? 143 SER A N 19 ATOM 43575 C CA . SER A 1 143 ? 11.532 30.210 5.820 1.00 0.00 ? ? ? ? ? 143 SER A CA 19 ATOM 43576 C C . SER A 1 143 ? 12.066 29.459 7.041 1.00 0.00 ? ? ? ? ? 143 SER A C 19 ATOM 43577 O O . SER A 1 143 ? 11.559 29.628 8.149 1.00 0.00 ? ? ? ? ? 143 SER A O 19 ATOM 43578 C CB . SER A 1 143 ? 11.993 31.668 5.850 1.00 0.00 ? ? ? ? ? 143 SER A CB 19 ATOM 43579 O OG . SER A 1 143 ? 11.808 32.313 4.593 1.00 0.00 ? ? ? ? ? 143 SER A OG 19 ATOM 43580 H H . SER A 1 143 ? 9.606 30.999 5.728 1.00 0.00 ? ? ? ? ? 143 SER A H 19 ATOM 43581 H HA . SER A 1 143 ? 11.878 29.739 4.900 1.00 0.00 ? ? ? ? ? 143 SER A HA 19 ATOM 43582 H HB2 . SER A 1 143 ? 11.440 32.208 6.619 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 19 ATOM 43583 H HB3 . SER A 1 143 ? 13.047 31.710 6.127 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 19 ATOM 43584 H HG . SER A 1 143 ? 11.985 31.669 3.849 1.00 0.00 ? ? ? ? ? 143 SER A HG 19 ATOM 43585 N N . LEU A 1 144 ? 13.083 28.645 6.798 1.00 0.00 ? ? ? ? ? 144 LEU A N 19 ATOM 43586 C CA . LEU A 1 144 ? 13.691 27.868 7.864 1.00 0.00 ? ? ? ? ? 144 LEU A CA 19 ATOM 43587 C C . LEU A 1 144 ? 15.211 28.032 7.806 1.00 0.00 ? ? ? ? ? 144 LEU A C 19 ATOM 43588 O O . LEU A 1 144 ? 15.784 28.165 6.726 1.00 0.00 ? ? ? ? ? 144 LEU A O 19 ATOM 43589 C CB . LEU A 1 144 ? 13.227 26.411 7.797 1.00 0.00 ? ? ? ? ? 144 LEU A CB 19 ATOM 43590 C CG . LEU A 1 144 ? 12.694 25.816 9.102 1.00 0.00 ? ? ? ? ? 144 LEU A CG 19 ATOM 43591 C CD1 . LEU A 1 144 ? 11.624 24.758 8.825 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 19 ATOM 43592 C CD2 . LEU A 1 144 ? 13.835 25.267 9.960 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 19 ATOM 43593 H H . LEU A 1 144 ? 13.489 28.513 5.894 1.00 0.00 ? ? ? ? ? 144 LEU A H 19 ATOM 43594 H HA . LEU A 1 144 ? 13.335 28.276 8.810 1.00 0.00 ? ? ? ? ? 144 LEU A HA 19 ATOM 43595 H HB2 . LEU A 1 144 ? 12.447 26.334 7.040 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 19 ATOM 43596 H HB3 . LEU A 1 144 ? 14.063 25.800 7.457 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 19 ATOM 43597 H HG . LEU A 1 144 ? 12.218 26.614 9.671 1.00 0.00 ? ? ? ? ? 144 LEU A HG 19 ATOM 43598 H HD11 . LEU A 1 144 ? 11.483 24.143 9.714 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 19 ATOM 43599 H HD12 . LEU A 1 144 ? 10.685 25.249 8.569 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 19 ATOM 43600 H HD13 . LEU A 1 144 ? 11.943 24.128 7.994 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 19 ATOM 43601 H HD21 . LEU A 1 144 ? 14.473 26.088 10.286 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 19 ATOM 43602 H HD22 . LEU A 1 144 ? 13.422 24.760 10.832 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 19 ATOM 43603 H HD23 . LEU A 1 144 ? 14.423 24.560 9.374 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 19 ATOM 43604 N N . MET A 1 145 ? 15.821 28.018 8.982 1.00 0.00 ? ? ? ? ? 145 MET A N 19 ATOM 43605 C CA . MET A 1 145 ? 17.263 28.164 9.079 1.00 0.00 ? ? ? ? ? 145 MET A CA 19 ATOM 43606 C C . MET A 1 145 ? 17.970 27.355 7.991 1.00 0.00 ? ? ? ? ? 145 MET A C 19 ATOM 43607 O O . MET A 1 145 ? 17.996 26.126 8.043 1.00 0.00 ? ? ? ? ? 145 MET A O 19 ATOM 43608 C CB . MET A 1 145 ? 17.733 27.689 10.456 1.00 0.00 ? ? ? ? ? 145 MET A CB 19 ATOM 43609 C CG . MET A 1 145 ? 18.463 28.808 11.202 1.00 0.00 ? ? ? ? ? 145 MET A CG 19 ATOM 43610 S SD . MET A 1 145 ? 19.814 28.129 12.151 1.00 0.00 ? ? ? ? ? 145 MET A SD 19 ATOM 43611 C CE . MET A 1 145 ? 21.196 28.727 11.194 1.00 0.00 ? ? ? ? ? 145 MET A CE 19 ATOM 43612 H H . MET A 1 145 ? 15.347 27.909 9.857 1.00 0.00 ? ? ? ? ? 145 MET A H 19 ATOM 43613 H HA . MET A 1 145 ? 17.460 29.227 8.938 1.00 0.00 ? ? ? ? ? 145 MET A HA 19 ATOM 43614 H HB2 . MET A 1 145 ? 16.877 27.355 11.041 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 19 ATOM 43615 H HB3 . MET A 1 145 ? 18.396 26.831 10.341 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 19 ATOM 43616 H HG2 . MET A 1 145 ? 18.840 29.544 10.492 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 19 ATOM 43617 H HG3 . MET A 1 145 ? 17.769 29.328 11.862 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 19 ATOM 43618 H HE1 . MET A 1 145 ? 21.202 28.240 10.219 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 19 ATOM 43619 H HE2 . MET A 1 145 ? 21.106 29.805 11.060 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 19 ATOM 43620 H HE3 . MET A 1 145 ? 22.125 28.503 11.718 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 19 ATOM 43621 N N . LEU A 1 146 ? 18.528 28.076 7.029 1.00 0.00 ? ? ? ? ? 146 LEU A N 19 ATOM 43622 C CA . LEU A 1 146 ? 19.234 27.441 5.930 1.00 0.00 ? ? ? ? ? 146 LEU A CA 19 ATOM 43623 C C . LEU A 1 146 ? 20.145 28.467 5.254 1.00 0.00 ? ? ? ? ? 146 LEU A C 19 ATOM 43624 O O . LEU A 1 146 ? 21.350 28.248 5.132 1.00 0.00 ? ? ? ? ? 146 LEU A O 19 ATOM 43625 C CB . LEU A 1 146 ? 18.245 26.772 4.973 1.00 0.00 ? ? ? ? ? 146 LEU A CB 19 ATOM 43626 C CG . LEU A 1 146 ? 18.805 26.357 3.611 1.00 0.00 ? ? ? ? ? 146 LEU A CG 19 ATOM 43627 C CD1 . LEU A 1 146 ? 19.496 24.995 3.694 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 19 ATOM 43628 C CD2 . LEU A 1 146 ? 17.713 26.382 2.539 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 19 ATOM 43629 H H . LEU A 1 146 ? 18.503 29.075 6.994 1.00 0.00 ? ? ? ? ? 146 LEU A H 19 ATOM 43630 H HA . LEU A 1 146 ? 19.856 26.652 6.353 1.00 0.00 ? ? ? ? ? 146 LEU A HA 19 ATOM 43631 H HB2 . LEU A 1 146 ? 17.839 25.886 5.462 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 19 ATOM 43632 H HB3 . LEU A 1 146 ? 17.411 27.455 4.809 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 19 ATOM 43633 H HG . LEU A 1 146 ? 19.561 27.085 3.317 1.00 0.00 ? ? ? ? ? 146 LEU A HG 19 ATOM 43634 H HD11 . LEU A 1 146 ? 20.574 25.128 3.605 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 19 ATOM 43635 H HD12 . LEU A 1 146 ? 19.266 24.529 4.652 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 19 ATOM 43636 H HD13 . LEU A 1 146 ? 19.140 24.357 2.885 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 19 ATOM 43637 H HD21 . LEU A 1 146 ? 16.787 25.984 2.954 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 19 ATOM 43638 H HD22 . LEU A 1 146 ? 17.552 27.408 2.208 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 19 ATOM 43639 H HD23 . LEU A 1 146 ? 18.023 25.771 1.691 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 19 ATOM 43640 N N . SER A 1 147 ? 19.536 29.564 4.831 1.00 0.00 ? ? ? ? ? 147 SER A N 19 ATOM 43641 C CA . SER A 1 147 ? 20.277 30.625 4.170 1.00 0.00 ? ? ? ? ? 147 SER A CA 19 ATOM 43642 C C . SER A 1 147 ? 21.005 30.069 2.944 1.00 0.00 ? ? ? ? ? 147 SER A C 19 ATOM 43643 O O . SER A 1 147 ? 22.197 29.772 3.007 1.00 0.00 ? ? ? ? ? 147 SER A O 19 ATOM 43644 C CB . SER A 1 147 ? 21.275 31.279 5.128 1.00 0.00 ? ? ? ? ? 147 SER A CB 19 ATOM 43645 O OG . SER A 1 147 ? 20.674 32.318 5.896 1.00 0.00 ? ? ? ? ? 147 SER A OG 19 ATOM 43646 H H . SER A 1 147 ? 18.556 29.735 4.933 1.00 0.00 ? ? ? ? ? 147 SER A H 19 ATOM 43647 H HA . SER A 1 147 ? 19.528 31.358 3.870 1.00 0.00 ? ? ? ? ? 147 SER A HA 19 ATOM 43648 H HB2 . SER A 1 147 ? 21.684 30.522 5.797 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 19 ATOM 43649 H HB3 . SER A 1 147 ? 22.111 31.686 4.558 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 19 ATOM 43650 H HG . SER A 1 147 ? 20.899 32.201 6.864 1.00 0.00 ? ? ? ? ? 147 SER A HG 19 ATOM 43651 N N . GLY A 1 148 ? 20.257 29.945 1.857 1.00 0.00 ? ? ? ? ? 148 GLY A N 19 ATOM 43652 C CA . GLY A 1 148 ? 20.816 29.430 0.619 1.00 0.00 ? ? ? ? ? 148 GLY A CA 19 ATOM 43653 C C . GLY A 1 148 ? 19.725 29.240 -0.438 1.00 0.00 ? ? ? ? ? 148 GLY A C 19 ATOM 43654 O O . GLY A 1 148 ? 18.568 29.592 -0.211 1.00 0.00 ? ? ? ? ? 148 GLY A O 19 ATOM 43655 H H . GLY A 1 148 ? 19.288 30.189 1.814 1.00 0.00 ? ? ? ? ? 148 GLY A H 19 ATOM 43656 H HA2 . GLY A 1 148 ? 21.574 30.118 0.244 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 19 ATOM 43657 H HA3 . GLY A 1 148 ? 21.314 28.479 0.808 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 19 ATOM 43658 N N . PRO A 1 149 ? 20.143 28.670 -1.599 1.00 0.00 ? ? ? ? ? 149 PRO A N 19 ATOM 43659 C CA . PRO A 1 149 ? 19.216 28.428 -2.691 1.00 0.00 ? ? ? ? ? 149 PRO A CA 19 ATOM 43660 C C . PRO A 1 149 ? 18.312 27.232 -2.388 1.00 0.00 ? ? ? ? ? 149 PRO A C 19 ATOM 43661 O O . PRO A 1 149 ? 18.796 26.155 -2.044 1.00 0.00 ? ? ? ? ? 149 PRO A O 19 ATOM 43662 C CB . PRO A 1 149 ? 20.094 28.216 -3.913 1.00 0.00 ? ? ? ? ? 149 PRO A CB 19 ATOM 43663 C CG . PRO A 1 149 ? 21.478 27.884 -3.380 1.00 0.00 ? ? ? ? ? 149 PRO A CG 19 ATOM 43664 C CD . PRO A 1 149 ? 21.506 28.241 -1.903 1.00 0.00 ? ? ? ? ? 149 PRO A CD 19 ATOM 43665 H HA . PRO A 1 149 ? 18.604 29.211 -2.806 1.00 0.00 ? ? ? ? ? 149 PRO A HA 19 ATOM 43666 H HB2 . PRO A 1 149 ? 19.710 27.405 -4.534 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 19 ATOM 43667 H HB3 . PRO A 1 149 ? 20.119 29.110 -4.537 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 19 ATOM 43668 H HG2 . PRO A 1 149 ? 21.698 26.826 -3.522 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 19 ATOM 43669 H HG3 . PRO A 1 149 ? 22.240 28.444 -3.922 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 19 ATOM 43670 H HD2 . PRO A 1 149 ? 21.796 27.384 -1.294 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 19 ATOM 43671 H HD3 . PRO A 1 149 ? 22.225 29.034 -1.700 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 19 ATOM 43672 N N . SER A 1 150 ? 17.014 27.460 -2.528 1.00 0.00 ? ? ? ? ? 150 SER A N 19 ATOM 43673 C CA . SER A 1 150 ? 16.038 26.414 -2.274 1.00 0.00 ? ? ? ? ? 150 SER A CA 19 ATOM 43674 C C . SER A 1 150 ? 14.672 26.828 -2.824 1.00 0.00 ? ? ? ? ? 150 SER A C 19 ATOM 43675 O O . SER A 1 150 ? 14.103 26.136 -3.667 1.00 0.00 ? ? ? ? ? 150 SER A O 19 ATOM 43676 C CB . SER A 1 150 ? 15.937 26.107 -0.778 1.00 0.00 ? ? ? ? ? 150 SER A CB 19 ATOM 43677 O OG . SER A 1 150 ? 15.493 24.775 -0.535 1.00 0.00 ? ? ? ? ? 150 SER A OG 19 ATOM 43678 H H . SER A 1 150 ? 16.628 28.339 -2.809 1.00 0.00 ? ? ? ? ? 150 SER A H 19 ATOM 43679 H HA . SER A 1 150 ? 16.413 25.536 -2.800 1.00 0.00 ? ? ? ? ? 150 SER A HA 19 ATOM 43680 H HB2 . SER A 1 150 ? 16.911 26.256 -0.311 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 19 ATOM 43681 H HB3 . SER A 1 150 ? 15.248 26.810 -0.310 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 19 ATOM 43682 H HG . SER A 1 150 ? 14.510 24.770 -0.354 1.00 0.00 ? ? ? ? ? 150 SER A HG 19 ATOM 43683 N N . SER A 1 151 ? 14.185 27.955 -2.326 1.00 0.00 ? ? ? ? ? 151 SER A N 19 ATOM 43684 C CA . SER A 1 151 ? 12.897 28.469 -2.757 1.00 0.00 ? ? ? ? ? 151 SER A CA 19 ATOM 43685 C C . SER A 1 151 ? 12.846 28.538 -4.285 1.00 0.00 ? ? ? ? ? 151 SER A C 19 ATOM 43686 O O . SER A 1 151 ? 13.819 28.936 -4.924 1.00 0.00 ? ? ? ? ? 151 SER A O 19 ATOM 43687 C CB . SER A 1 151 ? 12.624 29.848 -2.154 1.00 0.00 ? ? ? ? ? 151 SER A CB 19 ATOM 43688 O OG . SER A 1 151 ? 11.228 30.109 -2.028 1.00 0.00 ? ? ? ? ? 151 SER A OG 19 ATOM 43689 H H . SER A 1 151 ? 14.655 28.512 -1.640 1.00 0.00 ? ? ? ? ? 151 SER A H 19 ATOM 43690 H HA . SER A 1 151 ? 12.162 27.757 -2.382 1.00 0.00 ? ? ? ? ? 151 SER A HA 19 ATOM 43691 H HB2 . SER A 1 151 ? 13.095 29.914 -1.173 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 19 ATOM 43692 H HB3 . SER A 1 151 ? 13.081 30.614 -2.779 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 19 ATOM 43693 H HG . SER A 1 151 ? 10.710 29.491 -2.619 1.00 0.00 ? ? ? ? ? 151 SER A HG 19 ATOM 43694 N N . GLY A 1 152 ? 11.702 28.146 -4.826 1.00 0.00 ? ? ? ? ? 152 GLY A N 19 ATOM 43695 C CA . GLY A 1 152 ? 11.512 28.159 -6.266 1.00 0.00 ? ? ? ? ? 152 GLY A CA 19 ATOM 43696 C C . GLY A 1 152 ? 12.397 27.112 -6.946 1.00 0.00 ? ? ? ? ? 152 GLY A C 19 ATOM 43697 O O . GLY A 1 152 ? 13.479 27.432 -7.436 1.00 0.00 ? ? ? ? ? 152 GLY A O 19 ATOM 43698 H H . GLY A 1 152 ? 10.916 27.824 -4.299 1.00 0.00 ? ? ? ? ? 152 GLY A H 19 ATOM 43699 H HA2 . GLY A 1 152 ? 10.466 27.963 -6.500 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 19 ATOM 43700 H HA3 . GLY A 1 152 ? 11.747 29.149 -6.659 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 19 ATOM 43701 N N . GLY A 1 1 ? -0.444 29.230 -3.148 1.00 0.00 ? ? ? ? ? 1 GLY A N 20 ATOM 43702 C CA . GLY A 1 1 ? -1.647 28.452 -3.391 1.00 0.00 ? ? ? ? ? 1 GLY A CA 20 ATOM 43703 C C . GLY A 1 1 ? -2.014 28.459 -4.876 1.00 0.00 ? ? ? ? ? 1 GLY A C 20 ATOM 43704 O O . GLY A 1 1 ? -1.287 27.908 -5.701 1.00 0.00 ? ? ? ? ? 1 GLY A O 20 ATOM 43705 H 1H . GLY A 1 1 ? 0.031 29.541 -3.971 1.00 0.00 ? ? ? ? ? 1 GLY A 1H 20 ATOM 43706 H HA2 . GLY A 1 1 ? -1.496 27.427 -3.054 1.00 0.00 ? ? ? ? ? 1 GLY A 1HA 20 ATOM 43707 H HA3 . GLY A 1 1 ? -2.472 28.861 -2.807 1.00 0.00 ? ? ? ? ? 1 GLY A 2HA 20 ATOM 43708 N N . SER A 1 2 ? -3.142 29.089 -5.172 1.00 0.00 ? ? ? ? ? 2 SER A N 20 ATOM 43709 C CA . SER A 1 2 ? -3.613 29.175 -6.543 1.00 0.00 ? ? ? ? ? 2 SER A CA 20 ATOM 43710 C C . SER A 1 2 ? -3.891 27.773 -7.090 1.00 0.00 ? ? ? ? ? 2 SER A C 20 ATOM 43711 O O . SER A 1 2 ? -3.456 26.779 -6.509 1.00 0.00 ? ? ? ? ? 2 SER A O 20 ATOM 43712 C CB . SER A 1 2 ? -2.599 29.899 -7.430 1.00 0.00 ? ? ? ? ? 2 SER A CB 20 ATOM 43713 O OG . SER A 1 2 ? -2.781 31.313 -7.405 1.00 0.00 ? ? ? ? ? 2 SER A OG 20 ATOM 43714 H H . SER A 1 2 ? -3.727 29.535 -4.494 1.00 0.00 ? ? ? ? ? 2 SER A H 20 ATOM 43715 H HA . SER A 1 2 ? -4.534 29.756 -6.496 1.00 0.00 ? ? ? ? ? 2 SER A HA 20 ATOM 43716 H HB2 . SER A 1 2 ? -1.589 29.658 -7.098 1.00 0.00 ? ? ? ? ? 2 SER A 1HB 20 ATOM 43717 H HB3 . SER A 1 2 ? -2.692 29.540 -8.455 1.00 0.00 ? ? ? ? ? 2 SER A 2HB 20 ATOM 43718 H HG . SER A 1 2 ? -1.914 31.766 -7.199 1.00 0.00 ? ? ? ? ? 2 SER A HG 20 ATOM 43719 N N . SER A 1 3 ? -4.613 27.738 -8.200 1.00 0.00 ? ? ? ? ? 3 SER A N 20 ATOM 43720 C CA . SER A 1 3 ? -4.953 26.474 -8.832 1.00 0.00 ? ? ? ? ? 3 SER A CA 20 ATOM 43721 C C . SER A 1 3 ? -5.610 26.728 -10.190 1.00 0.00 ? ? ? ? ? 3 SER A C 20 ATOM 43722 O O . SER A 1 3 ? -6.195 27.787 -10.412 1.00 0.00 ? ? ? ? ? 3 SER A O 20 ATOM 43723 C CB . SER A 1 3 ? -5.880 25.645 -7.940 1.00 0.00 ? ? ? ? ? 3 SER A CB 20 ATOM 43724 O OG . SER A 1 3 ? -6.457 24.548 -8.644 1.00 0.00 ? ? ? ? ? 3 SER A OG 20 ATOM 43725 H H . SER A 1 3 ? -4.962 28.550 -8.666 1.00 0.00 ? ? ? ? ? 3 SER A H 20 ATOM 43726 H HA . SER A 1 3 ? -4.006 25.949 -8.957 1.00 0.00 ? ? ? ? ? 3 SER A HA 20 ATOM 43727 H HB2 . SER A 1 3 ? -5.320 25.271 -7.083 1.00 0.00 ? ? ? ? ? 3 SER A 1HB 20 ATOM 43728 H HB3 . SER A 1 3 ? -6.673 26.282 -7.549 1.00 0.00 ? ? ? ? ? 3 SER A 2HB 20 ATOM 43729 H HG . SER A 1 3 ? -6.139 23.685 -8.252 1.00 0.00 ? ? ? ? ? 3 SER A HG 20 ATOM 43730 N N . GLY A 1 4 ? -5.492 25.738 -11.063 1.00 0.00 ? ? ? ? ? 4 GLY A N 20 ATOM 43731 C CA . GLY A 1 4 ? -6.067 25.841 -12.393 1.00 0.00 ? ? ? ? ? 4 GLY A CA 20 ATOM 43732 C C . GLY A 1 4 ? -5.573 24.706 -13.293 1.00 0.00 ? ? ? ? ? 4 GLY A C 20 ATOM 43733 O O . GLY A 1 4 ? -4.375 24.439 -13.360 1.00 0.00 ? ? ? ? ? 4 GLY A O 20 ATOM 43734 H H . GLY A 1 4 ? -5.014 24.880 -10.874 1.00 0.00 ? ? ? ? ? 4 GLY A H 20 ATOM 43735 H HA2 . GLY A 1 4 ? -7.154 25.810 -12.326 1.00 0.00 ? ? ? ? ? 4 GLY A 1HA 20 ATOM 43736 H HA3 . GLY A 1 4 ? -5.801 26.802 -12.835 1.00 0.00 ? ? ? ? ? 4 GLY A 2HA 20 ATOM 43737 N N . SER A 1 5 ? -6.523 24.069 -13.962 1.00 0.00 ? ? ? ? ? 5 SER A N 20 ATOM 43738 C CA . SER A 1 5 ? -6.200 22.970 -14.855 1.00 0.00 ? ? ? ? ? 5 SER A CA 20 ATOM 43739 C C . SER A 1 5 ? -5.663 21.783 -14.052 1.00 0.00 ? ? ? ? ? 5 SER A C 20 ATOM 43740 O O . SER A 1 5 ? -5.288 21.935 -12.890 1.00 0.00 ? ? ? ? ? 5 SER A O 20 ATOM 43741 C CB . SER A 1 5 ? -5.181 23.400 -15.913 1.00 0.00 ? ? ? ? ? 5 SER A CB 20 ATOM 43742 O OG . SER A 1 5 ? -5.159 22.511 -17.026 1.00 0.00 ? ? ? ? ? 5 SER A OG 20 ATOM 43743 H H . SER A 1 5 ? -7.496 24.293 -13.902 1.00 0.00 ? ? ? ? ? 5 SER A H 20 ATOM 43744 H HA . SER A 1 5 ? -7.139 22.708 -15.342 1.00 0.00 ? ? ? ? ? 5 SER A HA 20 ATOM 43745 H HB2 . SER A 1 5 ? -5.418 24.406 -16.257 1.00 0.00 ? ? ? ? ? 5 SER A 1HB 20 ATOM 43746 H HB3 . SER A 1 5 ? -4.189 23.442 -15.463 1.00 0.00 ? ? ? ? ? 5 SER A 2HB 20 ATOM 43747 H HG . SER A 1 5 ? -6.031 22.553 -17.515 1.00 0.00 ? ? ? ? ? 5 SER A HG 20 ATOM 43748 N N . SER A 1 6 ? -5.642 20.630 -14.703 1.00 0.00 ? ? ? ? ? 6 SER A N 20 ATOM 43749 C CA . SER A 1 6 ? -5.157 19.418 -14.063 1.00 0.00 ? ? ? ? ? 6 SER A CA 20 ATOM 43750 C C . SER A 1 6 ? -5.108 18.275 -15.078 1.00 0.00 ? ? ? ? ? 6 SER A C 20 ATOM 43751 O O . SER A 1 6 ? -5.655 18.388 -16.174 1.00 0.00 ? ? ? ? ? 6 SER A O 20 ATOM 43752 C CB . SER A 1 6 ? -6.037 19.034 -12.873 1.00 0.00 ? ? ? ? ? 6 SER A CB 20 ATOM 43753 O OG . SER A 1 6 ? -5.494 17.940 -12.139 1.00 0.00 ? ? ? ? ? 6 SER A OG 20 ATOM 43754 H H . SER A 1 6 ? -5.948 20.515 -15.648 1.00 0.00 ? ? ? ? ? 6 SER A H 20 ATOM 43755 H HA . SER A 1 6 ? -4.155 19.660 -13.710 1.00 0.00 ? ? ? ? ? 6 SER A HA 20 ATOM 43756 H HB2 . SER A 1 6 ? -6.149 19.894 -12.212 1.00 0.00 ? ? ? ? ? 6 SER A 1HB 20 ATOM 43757 H HB3 . SER A 1 6 ? -7.034 18.773 -13.228 1.00 0.00 ? ? ? ? ? 6 SER A 2HB 20 ATOM 43758 H HG . SER A 1 6 ? -4.517 18.084 -11.982 1.00 0.00 ? ? ? ? ? 6 SER A HG 20 ATOM 43759 N N . GLY A 1 7 ? -4.447 17.198 -14.677 1.00 0.00 ? ? ? ? ? 7 GLY A N 20 ATOM 43760 C CA . GLY A 1 7 ? -4.319 16.035 -15.538 1.00 0.00 ? ? ? ? ? 7 GLY A CA 20 ATOM 43761 C C . GLY A 1 7 ? -4.856 14.780 -14.847 1.00 0.00 ? ? ? ? ? 7 GLY A C 20 ATOM 43762 O O . GLY A 1 7 ? -5.477 14.867 -13.789 1.00 0.00 ? ? ? ? ? 7 GLY A O 20 ATOM 43763 H H . GLY A 1 7 ? -4.005 17.114 -13.784 1.00 0.00 ? ? ? ? ? 7 GLY A H 20 ATOM 43764 H HA2 . GLY A 1 7 ? -4.864 16.204 -16.467 1.00 0.00 ? ? ? ? ? 7 GLY A 1HA 20 ATOM 43765 H HA3 . GLY A 1 7 ? -3.273 15.888 -15.805 1.00 0.00 ? ? ? ? ? 7 GLY A 2HA 20 ATOM 43766 N N . LYS A 1 8 ? -4.596 13.641 -15.473 1.00 0.00 ? ? ? ? ? 8 LYS A N 20 ATOM 43767 C CA . LYS A 1 8 ? -5.045 12.370 -14.932 1.00 0.00 ? ? ? ? ? 8 LYS A CA 20 ATOM 43768 C C . LYS A 1 8 ? -4.056 11.273 -15.330 1.00 0.00 ? ? ? ? ? 8 LYS A C 20 ATOM 43769 O O . LYS A 1 8 ? -3.321 11.419 -16.305 1.00 0.00 ? ? ? ? ? 8 LYS A O 20 ATOM 43770 C CB . LYS A 1 8 ? -6.486 12.084 -15.361 1.00 0.00 ? ? ? ? ? 8 LYS A CB 20 ATOM 43771 C CG . LYS A 1 8 ? -7.242 11.322 -14.270 1.00 0.00 ? ? ? ? ? 8 LYS A CG 20 ATOM 43772 C CD . LYS A 1 8 ? -8.754 11.463 -14.451 1.00 0.00 ? ? ? ? ? 8 LYS A CD 20 ATOM 43773 C CE . LYS A 1 8 ? -9.478 11.372 -13.106 1.00 0.00 ? ? ? ? ? 8 LYS A CE 20 ATOM 43774 N NZ . LYS A 1 8 ? -10.106 12.669 -12.766 1.00 0.00 ? ? ? ? ? 8 LYS A NZ 20 ATOM 43775 H H . LYS A 1 8 ? -4.090 13.579 -16.334 1.00 0.00 ? ? ? ? ? 8 LYS A H 20 ATOM 43776 H HA . LYS A 1 8 ? -5.044 12.459 -13.846 1.00 0.00 ? ? ? ? ? 8 LYS A HA 20 ATOM 43777 H HB2 . LYS A 1 8 ? -6.999 13.021 -15.576 1.00 0.00 ? ? ? ? ? 8 LYS A 1HB 20 ATOM 43778 H HB3 . LYS A 1 8 ? -6.486 11.502 -16.282 1.00 0.00 ? ? ? ? ? 8 LYS A 2HB 20 ATOM 43779 H HG2 . LYS A 1 8 ? -6.965 10.268 -14.299 1.00 0.00 ? ? ? ? ? 8 LYS A 1HG 20 ATOM 43780 H HG3 . LYS A 1 8 ? -6.952 11.701 -13.290 1.00 0.00 ? ? ? ? ? 8 LYS A 2HG 20 ATOM 43781 H HD2 . LYS A 1 8 ? -8.980 12.418 -14.925 1.00 0.00 ? ? ? ? ? 8 LYS A 1HD 20 ATOM 43782 H HD3 . LYS A 1 8 ? -9.119 10.681 -15.117 1.00 0.00 ? ? ? ? ? 8 LYS A 2HD 20 ATOM 43783 H HE2 . LYS A 1 8 ? -10.239 10.593 -13.147 1.00 0.00 ? ? ? ? ? 8 LYS A 1HE 20 ATOM 43784 H HE3 . LYS A 1 8 ? -8.772 11.088 -12.325 1.00 0.00 ? ? ? ? ? 8 LYS A 2HE 20 ATOM 43785 H HZ1 . LYS A 1 8 ? -9.819 13.361 -13.428 1.00 0.00 ? ? ? ? ? 8 LYS A 1HZ 20 ATOM 43786 H HZ2 . LYS A 1 8 ? -11.101 12.574 -12.793 1.00 0.00 ? ? ? ? ? 8 LYS A 2HZ 20 ATOM 43787 H HZ3 . LYS A 1 8 ? -9.822 12.947 -11.849 1.00 0.00 ? ? ? ? ? 8 LYS A 3HZ 20 ATOM 43788 N N . LYS A 1 9 ? -4.069 10.199 -14.554 1.00 0.00 ? ? ? ? ? 9 LYS A N 20 ATOM 43789 C CA . LYS A 1 9 ? -3.182 9.077 -14.814 1.00 0.00 ? ? ? ? ? 9 LYS A CA 20 ATOM 43790 C C . LYS A 1 9 ? -3.907 7.772 -14.482 1.00 0.00 ? ? ? ? ? 9 LYS A C 20 ATOM 43791 O O . LYS A 1 9 ? -4.792 7.749 -13.628 1.00 0.00 ? ? ? ? ? 9 LYS A O 20 ATOM 43792 C CB . LYS A 1 9 ? -1.861 9.255 -14.063 1.00 0.00 ? ? ? ? ? 9 LYS A CB 20 ATOM 43793 C CG . LYS A 1 9 ? -2.049 9.032 -12.561 1.00 0.00 ? ? ? ? ? 9 LYS A CG 20 ATOM 43794 C CD . LYS A 1 9 ? -1.526 10.226 -11.760 1.00 0.00 ? ? ? ? ? 9 LYS A CD 20 ATOM 43795 C CE . LYS A 1 9 ? -2.675 11.134 -11.317 1.00 0.00 ? ? ? ? ? 9 LYS A CE 20 ATOM 43796 N NZ . LYS A 1 9 ? -2.702 12.370 -12.131 1.00 0.00 ? ? ? ? ? 9 LYS A NZ 20 ATOM 43797 H H . LYS A 1 9 ? -4.670 10.088 -13.763 1.00 0.00 ? ? ? ? ? 9 LYS A H 20 ATOM 43798 H HA . LYS A 1 9 ? -2.951 9.083 -15.879 1.00 0.00 ? ? ? ? ? 9 LYS A HA 20 ATOM 43799 H HB2 . LYS A 1 9 ? -1.121 8.553 -14.449 1.00 0.00 ? ? ? ? ? 9 LYS A 1HB 20 ATOM 43800 H HB3 . LYS A 1 9 ? -1.470 10.257 -14.240 1.00 0.00 ? ? ? ? ? 9 LYS A 2HB 20 ATOM 43801 H HG2 . LYS A 1 9 ? -3.105 8.877 -12.343 1.00 0.00 ? ? ? ? ? 9 LYS A 1HG 20 ATOM 43802 H HG3 . LYS A 1 9 ? -1.524 8.127 -12.256 1.00 0.00 ? ? ? ? ? 9 LYS A 2HG 20 ATOM 43803 H HD2 . LYS A 1 9 ? -0.980 9.871 -10.886 1.00 0.00 ? ? ? ? ? 9 LYS A 1HD 20 ATOM 43804 H HD3 . LYS A 1 9 ? -0.821 10.795 -12.366 1.00 0.00 ? ? ? ? ? 9 LYS A 2HD 20 ATOM 43805 H HE2 . LYS A 1 9 ? -3.623 10.606 -11.416 1.00 0.00 ? ? ? ? ? 9 LYS A 1HE 20 ATOM 43806 H HE3 . LYS A 1 9 ? -2.560 11.388 -10.263 1.00 0.00 ? ? ? ? ? 9 LYS A 2HE 20 ATOM 43807 H HZ1 . LYS A 1 9 ? -3.631 12.527 -12.468 1.00 0.00 ? ? ? ? ? 9 LYS A 1HZ 20 ATOM 43808 H HZ2 . LYS A 1 9 ? -2.417 13.146 -11.568 1.00 0.00 ? ? ? ? ? 9 LYS A 2HZ 20 ATOM 43809 H HZ3 . LYS A 1 9 ? -2.078 12.273 -12.906 1.00 0.00 ? ? ? ? ? 9 LYS A 3HZ 20 ATOM 43810 N N . PRO A 1 10 ? -3.495 6.688 -15.193 1.00 0.00 ? ? ? ? ? 10 PRO A N 20 ATOM 43811 C CA . PRO A 1 10 ? -4.095 5.382 -14.983 1.00 0.00 ? ? ? ? ? 10 PRO A CA 20 ATOM 43812 C C . PRO A 1 10 ? -3.602 4.756 -13.677 1.00 0.00 ? ? ? ? ? 10 PRO A C 20 ATOM 43813 O O . PRO A 1 10 ? -2.741 5.318 -13.001 1.00 0.00 ? ? ? ? ? 10 PRO A O 20 ATOM 43814 C CB . PRO A 1 10 ? -3.715 4.572 -16.211 1.00 0.00 ? ? ? ? ? 10 PRO A CB 20 ATOM 43815 C CG . PRO A 1 10 ? -2.536 5.297 -16.840 1.00 0.00 ? ? ? ? ? 10 PRO A CG 20 ATOM 43816 C CD . PRO A 1 10 ? -2.450 6.679 -16.213 1.00 0.00 ? ? ? ? ? 10 PRO A CD 20 ATOM 43817 H HA . PRO A 1 10 ? -5.087 5.467 -14.887 1.00 0.00 ? ? ? ? ? 10 PRO A HA 20 ATOM 43818 H HB2 . PRO A 1 10 ? -3.446 3.552 -15.938 1.00 0.00 ? ? ? ? ? 10 PRO A 1HB 20 ATOM 43819 H HB3 . PRO A 1 10 ? -4.550 4.505 -16.909 1.00 0.00 ? ? ? ? ? 10 PRO A 2HB 20 ATOM 43820 H HG2 . PRO A 1 10 ? -1.613 4.743 -16.671 1.00 0.00 ? ? ? ? ? 10 PRO A 1HG 20 ATOM 43821 H HG3 . PRO A 1 10 ? -2.667 5.375 -17.919 1.00 0.00 ? ? ? ? ? 10 PRO A 2HG 20 ATOM 43822 H HD2 . PRO A 1 10 ? -1.468 6.855 -15.775 1.00 0.00 ? ? ? ? ? 10 PRO A 1HD 20 ATOM 43823 H HD3 . PRO A 1 10 ? -2.613 7.461 -16.955 1.00 0.00 ? ? ? ? ? 10 PRO A 2HD 20 ATOM 43824 N N . LEU A 1 11 ? -4.167 3.600 -13.362 1.00 0.00 ? ? ? ? ? 11 LEU A N 20 ATOM 43825 C CA . LEU A 1 11 ? -3.796 2.891 -12.149 1.00 0.00 ? ? ? ? ? 11 LEU A CA 20 ATOM 43826 C C . LEU A 1 11 ? -2.789 1.792 -12.494 1.00 0.00 ? ? ? ? ? 11 LEU A C 20 ATOM 43827 O O . LEU A 1 11 ? -2.903 1.146 -13.535 1.00 0.00 ? ? ? ? ? 11 LEU A O 20 ATOM 43828 C CB . LEU A 1 11 ? -5.042 2.379 -11.424 1.00 0.00 ? ? ? ? ? 11 LEU A CB 20 ATOM 43829 C CG . LEU A 1 11 ? -5.668 3.335 -10.407 1.00 0.00 ? ? ? ? ? 11 LEU A CG 20 ATOM 43830 C CD1 . LEU A 1 11 ? -7.172 3.478 -10.643 1.00 0.00 ? ? ? ? ? 11 LEU A CD1 20 ATOM 43831 C CD2 . LEU A 1 11 ? -5.350 2.898 -8.976 1.00 0.00 ? ? ? ? ? 11 LEU A CD2 20 ATOM 43832 H H . LEU A 1 11 ? -4.866 3.150 -13.917 1.00 0.00 ? ? ? ? ? 11 LEU A H 20 ATOM 43833 H HA . LEU A 1 11 ? -3.310 3.609 -11.487 1.00 0.00 ? ? ? ? ? 11 LEU A HA 20 ATOM 43834 H HB2 . LEU A 1 11 ? -5.796 2.130 -12.171 1.00 0.00 ? ? ? ? ? 11 LEU A 1HB 20 ATOM 43835 H HB3 . LEU A 1 11 ? -4.784 1.452 -10.911 1.00 0.00 ? ? ? ? ? 11 LEU A 2HB 20 ATOM 43836 H HG . LEU A 1 11 ? -5.225 4.321 -10.548 1.00 0.00 ? ? ? ? ? 11 LEU A HG 20 ATOM 43837 H HD11 . LEU A 1 11 ? -7.345 3.998 -11.585 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD1 20 ATOM 43838 H HD12 . LEU A 1 11 ? -7.629 2.490 -10.685 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD1 20 ATOM 43839 H HD13 . LEU A 1 11 ? -7.615 4.049 -9.827 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD1 20 ATOM 43840 H HD21 . LEU A 1 11 ? -6.071 3.346 -8.291 1.00 0.00 ? ? ? ? ? 11 LEU A 1HD2 20 ATOM 43841 H HD22 . LEU A 1 11 ? -5.410 1.812 -8.906 1.00 0.00 ? ? ? ? ? 11 LEU A 2HD2 20 ATOM 43842 H HD23 . LEU A 1 11 ? -4.345 3.225 -8.711 1.00 0.00 ? ? ? ? ? 11 LEU A 3HD2 20 ATOM 43843 N N . SER A 1 12 ? -1.827 1.613 -11.601 1.00 0.00 ? ? ? ? ? 12 SER A N 20 ATOM 43844 C CA . SER A 1 12 ? -0.801 0.603 -11.798 1.00 0.00 ? ? ? ? ? 12 SER A CA 20 ATOM 43845 C C . SER A 1 12 ? -0.379 0.016 -10.450 1.00 0.00 ? ? ? ? ? 12 SER A C 20 ATOM 43846 O O . SER A 1 12 ? -0.520 0.665 -9.415 1.00 0.00 ? ? ? ? ? 12 SER A O 20 ATOM 43847 C CB . SER A 1 12 ? 0.412 1.185 -12.527 1.00 0.00 ? ? ? ? ? 12 SER A CB 20 ATOM 43848 O OG . SER A 1 12 ? 0.237 1.182 -13.941 1.00 0.00 ? ? ? ? ? 12 SER A OG 20 ATOM 43849 H H . SER A 1 12 ? -1.742 2.143 -10.757 1.00 0.00 ? ? ? ? ? 12 SER A H 20 ATOM 43850 H HA . SER A 1 12 ? -1.266 -0.162 -12.421 1.00 0.00 ? ? ? ? ? 12 SER A HA 20 ATOM 43851 H HB2 . SER A 1 12 ? 0.585 2.205 -12.185 1.00 0.00 ? ? ? ? ? 12 SER A 1HB 20 ATOM 43852 H HB3 . SER A 1 12 ? 1.300 0.607 -12.271 1.00 0.00 ? ? ? ? ? 12 SER A 2HB 20 ATOM 43853 H HG . SER A 1 12 ? 0.366 2.105 -14.303 1.00 0.00 ? ? ? ? ? 12 SER A HG 20 ATOM 43854 N N . VAL A 1 13 ? 0.130 -1.207 -10.507 1.00 0.00 ? ? ? ? ? 13 VAL A N 20 ATOM 43855 C CA . VAL A 1 13 ? 0.573 -1.889 -9.303 1.00 0.00 ? ? ? ? ? 13 VAL A CA 20 ATOM 43856 C C . VAL A 1 13 ? 1.993 -2.418 -9.515 1.00 0.00 ? ? ? ? ? 13 VAL A C 20 ATOM 43857 O O . VAL A 1 13 ? 2.361 -2.789 -10.629 1.00 0.00 ? ? ? ? ? 13 VAL A O 20 ATOM 43858 C CB . VAL A 1 13 ? -0.424 -2.986 -8.926 1.00 0.00 ? ? ? ? ? 13 VAL A CB 20 ATOM 43859 C CG1 . VAL A 1 13 ? -1.847 -2.596 -9.330 1.00 0.00 ? ? ? ? ? 13 VAL A CG1 20 ATOM 43860 C CG2 . VAL A 1 13 ? -0.025 -4.326 -9.547 1.00 0.00 ? ? ? ? ? 13 VAL A CG2 20 ATOM 43861 H H . VAL A 1 13 ? 0.241 -1.728 -11.353 1.00 0.00 ? ? ? ? ? 13 VAL A H 20 ATOM 43862 H HA . VAL A 1 13 ? 0.589 -1.156 -8.496 1.00 0.00 ? ? ? ? ? 13 VAL A HA 20 ATOM 43863 H HB . VAL A 1 13 ? -0.403 -3.101 -7.842 1.00 0.00 ? ? ? ? ? 13 VAL A HB 20 ATOM 43864 H HG11 . VAL A 1 13 ? -1.992 -1.529 -9.164 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG1 20 ATOM 43865 H HG12 . VAL A 1 13 ? -2.001 -2.825 -10.384 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG1 20 ATOM 43866 H HG13 . VAL A 1 13 ? -2.562 -3.158 -8.728 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG1 20 ATOM 43867 H HG21 . VAL A 1 13 ? 0.601 -4.880 -8.847 1.00 0.00 ? ? ? ? ? 13 VAL A 1HG2 20 ATOM 43868 H HG22 . VAL A 1 13 ? -0.922 -4.905 -9.769 1.00 0.00 ? ? ? ? ? 13 VAL A 2HG2 20 ATOM 43869 H HG23 . VAL A 1 13 ? 0.530 -4.149 -10.469 1.00 0.00 ? ? ? ? ? 13 VAL A 3HG2 20 ATOM 43870 N N . PHE A 1 14 ? 2.752 -2.436 -8.429 1.00 0.00 ? ? ? ? ? 14 PHE A N 20 ATOM 43871 C CA . PHE A 1 14 ? 4.123 -2.913 -8.483 1.00 0.00 ? ? ? ? ? 14 PHE A CA 20 ATOM 43872 C C . PHE A 1 14 ? 4.170 -4.441 -8.550 1.00 0.00 ? ? ? ? ? 14 PHE A C 20 ATOM 43873 O O . PHE A 1 14 ? 4.102 -5.113 -7.522 1.00 0.00 ? ? ? ? ? 14 PHE A O 20 ATOM 43874 C CB . PHE A 1 14 ? 4.809 -2.450 -7.196 1.00 0.00 ? ? ? ? ? 14 PHE A CB 20 ATOM 43875 C CG . PHE A 1 14 ? 6.066 -3.246 -6.839 1.00 0.00 ? ? ? ? ? 14 PHE A CG 20 ATOM 43876 C CD1 . PHE A 1 14 ? 6.014 -4.202 -5.874 1.00 0.00 ? ? ? ? ? 14 PHE A CD1 20 ATOM 43877 C CD2 . PHE A 1 14 ? 7.235 -2.997 -7.488 1.00 0.00 ? ? ? ? ? 14 PHE A CD2 20 ATOM 43878 C CE1 . PHE A 1 14 ? 7.181 -4.941 -5.543 1.00 0.00 ? ? ? ? ? 14 PHE A CE1 20 ATOM 43879 C CE2 . PHE A 1 14 ? 8.402 -3.735 -7.157 1.00 0.00 ? ? ? ? ? 14 PHE A CE2 20 ATOM 43880 C CZ . PHE A 1 14 ? 8.350 -4.692 -6.191 1.00 0.00 ? ? ? ? ? 14 PHE A CZ 20 ATOM 43881 H H . PHE A 1 14 ? 2.445 -2.132 -7.527 1.00 0.00 ? ? ? ? ? 14 PHE A H 20 ATOM 43882 H HA . PHE A 1 14 ? 4.576 -2.498 -9.384 1.00 0.00 ? ? ? ? ? 14 PHE A HA 20 ATOM 43883 H HB2 . PHE A 1 14 ? 5.074 -1.397 -7.296 1.00 0.00 ? ? ? ? ? 14 PHE A 1HB 20 ATOM 43884 H HB3 . PHE A 1 14 ? 4.099 -2.522 -6.372 1.00 0.00 ? ? ? ? ? 14 PHE A 2HB 20 ATOM 43885 H HD1 . PHE A 1 14 ? 5.077 -4.401 -5.354 1.00 0.00 ? ? ? ? ? 14 PHE A HD1 20 ATOM 43886 H HD2 . PHE A 1 14 ? 7.277 -2.230 -8.261 1.00 0.00 ? ? ? ? ? 14 PHE A HD2 20 ATOM 43887 H HE1 . PHE A 1 14 ? 7.139 -5.707 -4.769 1.00 0.00 ? ? ? ? ? 14 PHE A HE1 20 ATOM 43888 H HE2 . PHE A 1 14 ? 9.339 -3.536 -7.676 1.00 0.00 ? ? ? ? ? 14 PHE A HE2 20 ATOM 43889 H HZ . PHE A 1 14 ? 9.246 -5.259 -5.937 1.00 0.00 ? ? ? ? ? 14 PHE A HZ 20 ATOM 43890 N N . LYS A 1 15 ? 4.285 -4.945 -9.770 1.00 0.00 ? ? ? ? ? 15 LYS A N 20 ATOM 43891 C CA . LYS A 1 15 ? 4.341 -6.381 -9.984 1.00 0.00 ? ? ? ? ? 15 LYS A CA 20 ATOM 43892 C C . LYS A 1 15 ? 5.414 -6.986 -9.077 1.00 0.00 ? ? ? ? ? 15 LYS A C 20 ATOM 43893 O O . LYS A 1 15 ? 6.590 -7.017 -9.436 1.00 0.00 ? ? ? ? ? 15 LYS A O 20 ATOM 43894 C CB . LYS A 1 15 ? 4.542 -6.694 -11.468 1.00 0.00 ? ? ? ? ? 15 LYS A CB 20 ATOM 43895 C CG . LYS A 1 15 ? 3.202 -6.949 -12.161 1.00 0.00 ? ? ? ? ? 15 LYS A CG 20 ATOM 43896 C CD . LYS A 1 15 ? 2.441 -5.640 -12.383 1.00 0.00 ? ? ? ? ? 15 LYS A CD 20 ATOM 43897 C CE . LYS A 1 15 ? 0.938 -5.839 -12.183 1.00 0.00 ? ? ? ? ? 15 LYS A CE 20 ATOM 43898 N NZ . LYS A 1 15 ? 0.453 -6.976 -12.996 1.00 0.00 ? ? ? ? ? 15 LYS A NZ 20 ATOM 43899 H H . LYS A 1 15 ? 4.339 -4.391 -10.601 1.00 0.00 ? ? ? ? ? 15 LYS A H 20 ATOM 43900 H HA . LYS A 1 15 ? 3.373 -6.792 -9.696 1.00 0.00 ? ? ? ? ? 15 LYS A HA 20 ATOM 43901 H HB2 . LYS A 1 15 ? 5.054 -5.863 -11.953 1.00 0.00 ? ? ? ? ? 15 LYS A 1HB 20 ATOM 43902 H HB3 . LYS A 1 15 ? 5.183 -7.568 -11.575 1.00 0.00 ? ? ? ? ? 15 LYS A 2HB 20 ATOM 43903 H HG2 . LYS A 1 15 ? 3.372 -7.442 -13.118 1.00 0.00 ? ? ? ? ? 15 LYS A 1HG 20 ATOM 43904 H HG3 . LYS A 1 15 ? 2.599 -7.626 -11.557 1.00 0.00 ? ? ? ? ? 15 LYS A 2HG 20 ATOM 43905 H HD2 . LYS A 1 15 ? 2.807 -4.881 -11.691 1.00 0.00 ? ? ? ? ? 15 LYS A 1HD 20 ATOM 43906 H HD3 . LYS A 1 15 ? 2.632 -5.271 -13.391 1.00 0.00 ? ? ? ? ? 15 LYS A 2HD 20 ATOM 43907 H HE2 . LYS A 1 15 ? 0.726 -6.022 -11.129 1.00 0.00 ? ? ? ? ? 15 LYS A 1HE 20 ATOM 43908 H HE3 . LYS A 1 15 ? 0.404 -4.931 -12.462 1.00 0.00 ? ? ? ? ? 15 LYS A 2HE 20 ATOM 43909 H HZ1 . LYS A 1 15 ? -0.124 -6.634 -13.738 1.00 0.00 ? ? ? ? ? 15 LYS A 1HZ 20 ATOM 43910 H HZ2 . LYS A 1 15 ? 1.234 -7.468 -13.381 1.00 0.00 ? ? ? ? ? 15 LYS A 2HZ 20 ATOM 43911 H HZ3 . LYS A 1 15 ? -0.080 -7.596 -12.419 1.00 0.00 ? ? ? ? ? 15 LYS A 3HZ 20 ATOM 43912 N N . GLY A 1 16 ? 4.971 -7.452 -7.918 1.00 0.00 ? ? ? ? ? 16 GLY A N 20 ATOM 43913 C CA . GLY A 1 16 ? 5.879 -8.054 -6.957 1.00 0.00 ? ? ? ? ? 16 GLY A CA 20 ATOM 43914 C C . GLY A 1 16 ? 6.258 -9.475 -7.378 1.00 0.00 ? ? ? ? ? 16 GLY A C 20 ATOM 43915 O O . GLY A 1 16 ? 5.491 -10.149 -8.063 1.00 0.00 ? ? ? ? ? 16 GLY A O 20 ATOM 43916 H H . GLY A 1 16 ? 4.012 -7.422 -7.634 1.00 0.00 ? ? ? ? ? 16 GLY A H 20 ATOM 43917 H HA2 . GLY A 1 16 ? 6.778 -7.444 -6.869 1.00 0.00 ? ? ? ? ? 16 GLY A 1HA 20 ATOM 43918 H HA3 . GLY A 1 16 ? 5.410 -8.075 -5.973 1.00 0.00 ? ? ? ? ? 16 GLY A 2HA 20 ATOM 43919 N N . PRO A 1 17 ? 7.473 -9.900 -6.938 1.00 0.00 ? ? ? ? ? 17 PRO A N 20 ATOM 43920 C CA . PRO A 1 17 ? 7.964 -11.229 -7.261 1.00 0.00 ? ? ? ? ? 17 PRO A CA 20 ATOM 43921 C C . PRO A 1 17 ? 7.251 -12.295 -6.427 1.00 0.00 ? ? ? ? ? 17 PRO A C 20 ATOM 43922 O O . PRO A 1 17 ? 7.272 -13.475 -6.772 1.00 0.00 ? ? ? ? ? 17 PRO A O 20 ATOM 43923 C CB . PRO A 1 17 ? 9.460 -11.170 -6.997 1.00 0.00 ? ? ? ? ? 17 PRO A CB 20 ATOM 43924 C CG . PRO A 1 17 ? 9.678 -9.964 -6.099 1.00 0.00 ? ? ? ? ? 17 PRO A CG 20 ATOM 43925 C CD . PRO A 1 17 ? 8.408 -9.129 -6.123 1.00 0.00 ? ? ? ? ? 17 PRO A CD 20 ATOM 43926 H HA . PRO A 1 17 ? 7.764 -11.450 -8.215 1.00 0.00 ? ? ? ? ? 17 PRO A HA 20 ATOM 43927 H HB2 . PRO A 1 17 ? 9.807 -12.084 -6.515 1.00 0.00 ? ? ? ? ? 17 PRO A 1HB 20 ATOM 43928 H HB3 . PRO A 1 17 ? 10.017 -11.070 -7.928 1.00 0.00 ? ? ? ? ? 17 PRO A 2HB 20 ATOM 43929 H HG2 . PRO A 1 17 ? 9.907 -10.281 -5.082 1.00 0.00 ? ? ? ? ? 17 PRO A 1HG 20 ATOM 43930 H HG3 . PRO A 1 17 ? 10.528 -9.377 -6.448 1.00 0.00 ? ? ? ? ? 17 PRO A 2HG 20 ATOM 43931 H HD2 . PRO A 1 17 ? 8.019 -8.970 -5.117 1.00 0.00 ? ? ? ? ? 17 PRO A 1HD 20 ATOM 43932 H HD3 . PRO A 1 17 ? 8.590 -8.144 -6.554 1.00 0.00 ? ? ? ? ? 17 PRO A 2HD 20 ATOM 43933 N N . LEU A 1 18 ? 6.636 -11.840 -5.345 1.00 0.00 ? ? ? ? ? 18 LEU A N 20 ATOM 43934 C CA . LEU A 1 18 ? 5.917 -12.740 -4.459 1.00 0.00 ? ? ? ? ? 18 LEU A CA 20 ATOM 43935 C C . LEU A 1 18 ? 4.535 -12.157 -4.158 1.00 0.00 ? ? ? ? ? 18 LEU A C 20 ATOM 43936 O O . LEU A 1 18 ? 3.517 -12.796 -4.419 1.00 0.00 ? ? ? ? ? 18 LEU A O 20 ATOM 43937 C CB . LEU A 1 18 ? 6.746 -13.034 -3.207 1.00 0.00 ? ? ? ? ? 18 LEU A CB 20 ATOM 43938 C CG . LEU A 1 18 ? 8.265 -12.961 -3.376 1.00 0.00 ? ? ? ? ? 18 LEU A CG 20 ATOM 43939 C CD1 . LEU A 1 18 ? 8.951 -12.649 -2.044 1.00 0.00 ? ? ? ? ? 18 LEU A CD1 20 ATOM 43940 C CD2 . LEU A 1 18 ? 8.809 -14.240 -4.015 1.00 0.00 ? ? ? ? ? 18 LEU A CD2 20 ATOM 43941 H H . LEU A 1 18 ? 6.623 -10.878 -5.071 1.00 0.00 ? ? ? ? ? 18 LEU A H 20 ATOM 43942 H HA . LEU A 1 18 ? 5.786 -13.684 -4.988 1.00 0.00 ? ? ? ? ? 18 LEU A HA 20 ATOM 43943 H HB2 . LEU A 1 18 ? 6.453 -12.332 -2.427 1.00 0.00 ? ? ? ? ? 18 LEU A 1HB 20 ATOM 43944 H HB3 . LEU A 1 18 ? 6.488 -14.032 -2.851 1.00 0.00 ? ? ? ? ? 18 LEU A 2HB 20 ATOM 43945 H HG . LEU A 1 18 ? 8.494 -12.139 -4.055 1.00 0.00 ? ? ? ? ? 18 LEU A HG 20 ATOM 43946 H HD11 . LEU A 1 18 ? 9.997 -12.401 -2.223 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD1 20 ATOM 43947 H HD12 . LEU A 1 18 ? 8.453 -11.805 -1.567 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD1 20 ATOM 43948 H HD13 . LEU A 1 18 ? 8.891 -13.521 -1.392 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD1 20 ATOM 43949 H HD21 . LEU A 1 18 ? 8.801 -15.045 -3.280 1.00 0.00 ? ? ? ? ? 18 LEU A 1HD2 20 ATOM 43950 H HD22 . LEU A 1 18 ? 8.183 -14.517 -4.863 1.00 0.00 ? ? ? ? ? 18 LEU A 2HD2 20 ATOM 43951 H HD23 . LEU A 1 18 ? 9.830 -14.070 -4.357 1.00 0.00 ? ? ? ? ? 18 LEU A 3HD2 20 ATOM 43952 N N . LEU A 1 19 ? 4.544 -10.949 -3.612 1.00 0.00 ? ? ? ? ? 19 LEU A N 20 ATOM 43953 C CA . LEU A 1 19 ? 3.303 -10.273 -3.273 1.00 0.00 ? ? ? ? ? 19 LEU A CA 20 ATOM 43954 C C . LEU A 1 19 ? 3.217 -8.957 -4.048 1.00 0.00 ? ? ? ? ? 19 LEU A C 20 ATOM 43955 O O . LEU A 1 19 ? 4.171 -8.181 -4.070 1.00 0.00 ? ? ? ? ? 19 LEU A O 20 ATOM 43956 C CB . LEU A 1 19 ? 3.183 -10.103 -1.757 1.00 0.00 ? ? ? ? ? 19 LEU A CB 20 ATOM 43957 C CG . LEU A 1 19 ? 1.764 -10.157 -1.187 1.00 0.00 ? ? ? ? ? 19 LEU A CG 20 ATOM 43958 C CD1 . LEU A 1 19 ? 0.740 -9.675 -2.216 1.00 0.00 ? ? ? ? ? 19 LEU A CD1 20 ATOM 43959 C CD2 . LEU A 1 19 ? 1.437 -11.558 -0.665 1.00 0.00 ? ? ? ? ? 19 LEU A CD2 20 ATOM 43960 H H . LEU A 1 19 ? 5.376 -10.436 -3.403 1.00 0.00 ? ? ? ? ? 19 LEU A H 20 ATOM 43961 H HA . LEU A 1 19 ? 2.483 -10.916 -3.591 1.00 0.00 ? ? ? ? ? 19 LEU A HA 20 ATOM 43962 H HB2 . LEU A 1 19 ? 3.777 -10.880 -1.276 1.00 0.00 ? ? ? ? ? 19 LEU A 1HB 20 ATOM 43963 H HB3 . LEU A 1 19 ? 3.627 -9.146 -1.483 1.00 0.00 ? ? ? ? ? 19 LEU A 2HB 20 ATOM 43964 H HG . LEU A 1 19 ? 1.711 -9.477 -0.337 1.00 0.00 ? ? ? ? ? 19 LEU A HG 20 ATOM 43965 H HD11 . LEU A 1 19 ? 0.698 -10.382 -3.045 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD1 20 ATOM 43966 H HD12 . LEU A 1 19 ? -0.241 -9.606 -1.747 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD1 20 ATOM 43967 H HD13 . LEU A 1 19 ? 1.035 -8.695 -2.590 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD1 20 ATOM 43968 H HD21 . LEU A 1 19 ? 0.408 -11.811 -0.923 1.00 0.00 ? ? ? ? ? 19 LEU A 1HD2 20 ATOM 43969 H HD22 . LEU A 1 19 ? 2.114 -12.282 -1.118 1.00 0.00 ? ? ? ? ? 19 LEU A 2HD2 20 ATOM 43970 H HD23 . LEU A 1 19 ? 1.555 -11.579 0.419 1.00 0.00 ? ? ? ? ? 19 LEU A 3HD2 20 ATOM 43971 N N . HIS A 1 20 ? 2.064 -8.745 -4.666 1.00 0.00 ? ? ? ? ? 20 HIS A N 20 ATOM 43972 C CA . HIS A 1 20 ? 1.840 -7.536 -5.440 1.00 0.00 ? ? ? ? ? 20 HIS A CA 20 ATOM 43973 C C . HIS A 1 20 ? 1.527 -6.373 -4.497 1.00 0.00 ? ? ? ? ? 20 HIS A C 20 ATOM 43974 O O . HIS A 1 20 ? 1.075 -6.585 -3.373 1.00 0.00 ? ? ? ? ? 20 HIS A O 20 ATOM 43975 C CB . HIS A 1 20 ? 0.750 -7.758 -6.491 1.00 0.00 ? ? ? ? ? 20 HIS A CB 20 ATOM 43976 C CG . HIS A 1 20 ? 1.265 -8.287 -7.808 1.00 0.00 ? ? ? ? ? 20 HIS A CG 20 ATOM 43977 N ND1 . HIS A 1 20 ? 0.586 -8.116 -9.002 1.00 0.00 ? ? ? ? ? 20 HIS A ND1 20 ATOM 43978 C CD2 . HIS A 1 20 ? 2.399 -8.984 -8.106 1.00 0.00 ? ? ? ? ? 20 HIS A CD2 20 ATOM 43979 C CE1 . HIS A 1 20 ? 1.289 -8.689 -9.968 1.00 0.00 ? ? ? ? ? 20 HIS A CE1 20 ATOM 43980 N NE2 . HIS A 1 20 ? 2.412 -9.227 -9.411 1.00 0.00 ? ? ? ? ? 20 HIS A NE2 20 ATOM 43981 H H . HIS A 1 20 ? 1.292 -9.381 -4.643 1.00 0.00 ? ? ? ? ? 20 HIS A H 20 ATOM 43982 H HA . HIS A 1 20 ? 2.771 -7.325 -5.966 1.00 0.00 ? ? ? ? ? 20 HIS A HA 20 ATOM 43983 H HB2 . HIS A 1 20 ? 0.013 -8.456 -6.094 1.00 0.00 ? ? ? ? ? 20 HIS A 1HB 20 ATOM 43984 H HB3 . HIS A 1 20 ? 0.233 -6.815 -6.667 1.00 0.00 ? ? ? ? ? 20 HIS A 2HB 20 ATOM 43985 H HD1 . HIS A 1 20 ? -0.286 -7.641 -9.115 1.00 0.00 ? ? ? ? ? 20 HIS A HD1 20 ATOM 43986 H HD2 . HIS A 1 20 ? 3.165 -9.290 -7.393 1.00 0.00 ? ? ? ? ? 20 HIS A HD2 20 ATOM 43987 H HE1 . HIS A 1 20 ? 1.017 -8.724 -11.023 1.00 0.00 ? ? ? ? ? 20 HIS A HE1 20 ATOM 43988 N N . ILE A 1 21 ? 1.779 -5.169 -4.989 1.00 0.00 ? ? ? ? ? 21 ILE A N 20 ATOM 43989 C CA . ILE A 1 21 ? 1.529 -3.972 -4.205 1.00 0.00 ? ? ? ? ? 21 ILE A CA 20 ATOM 43990 C C . ILE A 1 21 ? 0.650 -3.014 -5.010 1.00 0.00 ? ? ? ? ? 21 ILE A C 20 ATOM 43991 O O . ILE A 1 21 ? 1.016 -2.607 -6.112 1.00 0.00 ? ? ? ? ? 21 ILE A O 20 ATOM 43992 C CB . ILE A 1 21 ? 2.848 -3.353 -3.738 1.00 0.00 ? ? ? ? ? 21 ILE A CB 20 ATOM 43993 C CG1 . ILE A 1 21 ? 3.821 -4.431 -3.259 1.00 0.00 ? ? ? ? ? 21 ILE A CG1 20 ATOM 43994 C CG2 . ILE A 1 21 ? 2.604 -2.284 -2.671 1.00 0.00 ? ? ? ? ? 21 ILE A CG2 20 ATOM 43995 C CD1 . ILE A 1 21 ? 3.568 -4.785 -1.792 1.00 0.00 ? ? ? ? ? 21 ILE A CD1 20 ATOM 43996 H H . ILE A 1 21 ? 2.146 -5.005 -5.905 1.00 0.00 ? ? ? ? ? 21 ILE A H 20 ATOM 43997 H HA . ILE A 1 21 ? 0.982 -4.275 -3.312 1.00 0.00 ? ? ? ? ? 21 ILE A HA 20 ATOM 43998 H HB . ILE A 1 21 ? 3.312 -2.856 -4.591 1.00 0.00 ? ? ? ? ? 21 ILE A HB 20 ATOM 43999 H HG12 . ILE A 1 21 ? 3.714 -5.323 -3.876 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG1 20 ATOM 44000 H HG13 . ILE A 1 21 ? 4.846 -4.081 -3.381 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG1 20 ATOM 44001 H HG21 . ILE A 1 21 ? 3.520 -2.123 -2.102 1.00 0.00 ? ? ? ? ? 21 ILE A 1HG2 20 ATOM 44002 H HG22 . ILE A 1 21 ? 2.306 -1.352 -3.150 1.00 0.00 ? ? ? ? ? 21 ILE A 2HG2 20 ATOM 44003 H HG23 . ILE A 1 21 ? 1.813 -2.617 -1.998 1.00 0.00 ? ? ? ? ? 21 ILE A 3HG2 20 ATOM 44004 H HD11 . ILE A 1 21 ? 4.366 -5.435 -1.432 1.00 0.00 ? ? ? ? ? 21 ILE A 1HD1 20 ATOM 44005 H HD12 . ILE A 1 21 ? 3.547 -3.873 -1.197 1.00 0.00 ? ? ? ? ? 21 ILE A 2HD1 20 ATOM 44006 H HD13 . ILE A 1 21 ? 2.612 -5.300 -1.703 1.00 0.00 ? ? ? ? ? 21 ILE A 3HD1 20 ATOM 44007 N N . SER A 1 22 ? -0.494 -2.681 -4.430 1.00 0.00 ? ? ? ? ? 22 SER A N 20 ATOM 44008 C CA . SER A 1 22 ? -1.428 -1.778 -5.080 1.00 0.00 ? ? ? ? ? 22 SER A CA 20 ATOM 44009 C C . SER A 1 22 ? -1.864 -0.684 -4.103 1.00 0.00 ? ? ? ? ? 22 SER A C 20 ATOM 44010 O O . SER A 1 22 ? -2.339 -0.978 -3.007 1.00 0.00 ? ? ? ? ? 22 SER A O 20 ATOM 44011 C CB . SER A 1 22 ? -2.648 -2.534 -5.609 1.00 0.00 ? ? ? ? ? 22 SER A CB 20 ATOM 44012 O OG . SER A 1 22 ? -2.508 -3.945 -5.460 1.00 0.00 ? ? ? ? ? 22 SER A OG 20 ATOM 44013 H H . SER A 1 22 ? -0.785 -3.017 -3.534 1.00 0.00 ? ? ? ? ? 22 SER A H 20 ATOM 44014 H HA . SER A 1 22 ? -0.878 -1.347 -5.916 1.00 0.00 ? ? ? ? ? 22 SER A HA 20 ATOM 44015 H HB2 . SER A 1 22 ? -3.540 -2.201 -5.078 1.00 0.00 ? ? ? ? ? 22 SER A 1HB 20 ATOM 44016 H HB3 . SER A 1 22 ? -2.796 -2.294 -6.661 1.00 0.00 ? ? ? ? ? 22 SER A 2HB 20 ATOM 44017 H HG . SER A 1 22 ? -3.247 -4.415 -5.942 1.00 0.00 ? ? ? ? ? 22 SER A HG 20 ATOM 44018 N N . PRO A 1 23 ? -1.683 0.589 -4.547 1.00 0.00 ? ? ? ? ? 23 PRO A N 20 ATOM 44019 C CA . PRO A 1 23 ? -1.115 0.850 -5.859 1.00 0.00 ? ? ? ? ? 23 PRO A CA 20 ATOM 44020 C C . PRO A 1 23 ? 0.394 0.598 -5.862 1.00 0.00 ? ? ? ? ? 23 PRO A C 20 ATOM 44021 O O . PRO A 1 23 ? 0.946 0.098 -4.883 1.00 0.00 ? ? ? ? ? 23 PRO A O 20 ATOM 44022 C CB . PRO A 1 23 ? -1.476 2.295 -6.163 1.00 0.00 ? ? ? ? ? 23 PRO A CB 20 ATOM 44023 C CG . PRO A 1 23 ? -1.826 2.928 -4.826 1.00 0.00 ? ? ? ? ? 23 PRO A CG 20 ATOM 44024 C CD . PRO A 1 23 ? -2.014 1.808 -3.815 1.00 0.00 ? ? ? ? ? 23 PRO A CD 20 ATOM 44025 H HA . PRO A 1 23 ? -1.499 0.221 -6.535 1.00 0.00 ? ? ? ? ? 23 PRO A HA 20 ATOM 44026 H HB2 . PRO A 1 23 ? -0.642 2.815 -6.635 1.00 0.00 ? ? ? ? ? 23 PRO A 1HB 20 ATOM 44027 H HB3 . PRO A 1 23 ? -2.318 2.350 -6.854 1.00 0.00 ? ? ? ? ? 23 PRO A 2HB 20 ATOM 44028 H HG2 . PRO A 1 23 ? -1.034 3.603 -4.505 1.00 0.00 ? ? ? ? ? 23 PRO A 1HG 20 ATOM 44029 H HG3 . PRO A 1 23 ? -2.736 3.521 -4.912 1.00 0.00 ? ? ? ? ? 23 PRO A 2HG 20 ATOM 44030 H HD2 . PRO A 1 23 ? -1.362 1.941 -2.952 1.00 0.00 ? ? ? ? ? 23 PRO A 1HD 20 ATOM 44031 H HD3 . PRO A 1 23 ? -3.037 1.780 -3.441 1.00 0.00 ? ? ? ? ? 23 PRO A 2HD 20 ATOM 44032 N N . ALA A 1 24 ? 1.019 0.954 -6.975 1.00 0.00 ? ? ? ? ? 24 ALA A N 20 ATOM 44033 C CA . ALA A 1 24 ? 2.453 0.772 -7.119 1.00 0.00 ? ? ? ? ? 24 ALA A CA 20 ATOM 44034 C C . ALA A 1 24 ? 3.180 1.662 -6.109 1.00 0.00 ? ? ? ? ? 24 ALA A C 20 ATOM 44035 O O . ALA A 1 24 ? 3.793 1.165 -5.166 1.00 0.00 ? ? ? ? ? 24 ALA A O 20 ATOM 44036 C CB . ALA A 1 24 ? 2.864 1.073 -8.562 1.00 0.00 ? ? ? ? ? 24 ALA A CB 20 ATOM 44037 H H . ALA A 1 24 ? 0.562 1.360 -7.767 1.00 0.00 ? ? ? ? ? 24 ALA A H 20 ATOM 44038 H HA . ALA A 1 24 ? 2.679 -0.271 -6.900 1.00 0.00 ? ? ? ? ? 24 ALA A HA 20 ATOM 44039 H HB1 . ALA A 1 24 ? 1.975 1.287 -9.156 1.00 0.00 ? ? ? ? ? 24 ALA A 1HB 20 ATOM 44040 H HB2 . ALA A 1 24 ? 3.528 1.937 -8.578 1.00 0.00 ? ? ? ? ? 24 ALA A 2HB 20 ATOM 44041 H HB3 . ALA A 1 24 ? 3.380 0.209 -8.980 1.00 0.00 ? ? ? ? ? 24 ALA A 3HB 20 ATOM 44042 N N . GLU A 1 25 ? 3.086 2.964 -6.340 1.00 0.00 ? ? ? ? ? 25 GLU A N 20 ATOM 44043 C CA . GLU A 1 25 ? 3.727 3.928 -5.462 1.00 0.00 ? ? ? ? ? 25 GLU A CA 20 ATOM 44044 C C . GLU A 1 25 ? 3.031 5.286 -5.568 1.00 0.00 ? ? ? ? ? 25 GLU A C 20 ATOM 44045 O O . GLU A 1 25 ? 3.662 6.286 -5.909 1.00 0.00 ? ? ? ? ? 25 GLU A O 20 ATOM 44046 C CB . GLU A 1 25 ? 5.219 4.050 -5.777 1.00 0.00 ? ? ? ? ? 25 GLU A CB 20 ATOM 44047 C CG . GLU A 1 25 ? 5.462 4.052 -7.288 1.00 0.00 ? ? ? ? ? 25 GLU A CG 20 ATOM 44048 C CD . GLU A 1 25 ? 6.246 2.811 -7.719 1.00 0.00 ? ? ? ? ? 25 GLU A CD 20 ATOM 44049 O OE1 . GLU A 1 25 ? 7.158 2.979 -8.557 1.00 0.00 ? ? ? ? ? 25 GLU A OE1 20 ATOM 44050 O OE2 . GLU A 1 25 ? 5.916 1.722 -7.200 1.00 0.00 ? ? ? ? ? 25 GLU A OE2 20 ATOM 44051 H H . GLU A 1 25 ? 2.585 3.360 -7.109 1.00 0.00 ? ? ? ? ? 25 GLU A H 20 ATOM 44052 H HA . GLU A 1 25 ? 3.606 3.528 -4.455 1.00 0.00 ? ? ? ? ? 25 GLU A HA 20 ATOM 44053 H HB2 . GLU A 1 25 ? 5.612 4.968 -5.341 1.00 0.00 ? ? ? ? ? 25 GLU A 1HB 20 ATOM 44054 H HB3 . GLU A 1 25 ? 5.760 3.222 -5.319 1.00 0.00 ? ? ? ? ? 25 GLU A 2HB 20 ATOM 44055 H HG2 . GLU A 1 25 ? 4.507 4.083 -7.813 1.00 0.00 ? ? ? ? ? 25 GLU A 1HG 20 ATOM 44056 H HG3 . GLU A 1 25 ? 6.011 4.950 -7.571 1.00 0.00 ? ? ? ? ? 25 GLU A 2HG 20 ATOM 44057 N N . GLU A 1 26 ? 1.740 5.279 -5.268 1.00 0.00 ? ? ? ? ? 26 GLU A N 20 ATOM 44058 C CA . GLU A 1 26 ? 0.952 6.499 -5.325 1.00 0.00 ? ? ? ? ? 26 GLU A CA 20 ATOM 44059 C C . GLU A 1 26 ? -0.256 6.394 -4.392 1.00 0.00 ? ? ? ? ? 26 GLU A C 20 ATOM 44060 O O . GLU A 1 26 ? -1.239 5.729 -4.716 1.00 0.00 ? ? ? ? ? 26 GLU A O 20 ATOM 44061 C CB . GLU A 1 26 ? 0.513 6.801 -6.759 1.00 0.00 ? ? ? ? ? 26 GLU A CB 20 ATOM 44062 C CG . GLU A 1 26 ? 1.507 6.225 -7.770 1.00 0.00 ? ? ? ? ? 26 GLU A CG 20 ATOM 44063 C CD . GLU A 1 26 ? 0.976 6.360 -9.199 1.00 0.00 ? ? ? ? ? 26 GLU A CD 20 ATOM 44064 O OE1 . GLU A 1 26 ? 1.167 5.393 -9.968 1.00 0.00 ? ? ? ? ? 26 GLU A OE1 20 ATOM 44065 O OE2 . GLU A 1 26 ? 0.391 7.426 -9.489 1.00 0.00 ? ? ? ? ? 26 GLU A OE2 20 ATOM 44066 H H . GLU A 1 26 ? 1.235 4.462 -4.991 1.00 0.00 ? ? ? ? ? 26 GLU A H 20 ATOM 44067 H HA . GLU A 1 26 ? 1.618 7.290 -4.981 1.00 0.00 ? ? ? ? ? 26 GLU A HA 20 ATOM 44068 H HB2 . GLU A 1 26 ? -0.477 6.381 -6.937 1.00 0.00 ? ? ? ? ? 26 GLU A 1HB 20 ATOM 44069 H HB3 . GLU A 1 26 ? 0.431 7.879 -6.899 1.00 0.00 ? ? ? ? ? 26 GLU A 2HB 20 ATOM 44070 H HG2 . GLU A 1 26 ? 2.462 6.744 -7.683 1.00 0.00 ? ? ? ? ? 26 GLU A 1HG 20 ATOM 44071 H HG3 . GLU A 1 26 ? 1.693 5.175 -7.544 1.00 0.00 ? ? ? ? ? 26 GLU A 2HG 20 ATOM 44072 N N . LEU A 1 27 ? -0.143 7.061 -3.253 1.00 0.00 ? ? ? ? ? 27 LEU A N 20 ATOM 44073 C CA . LEU A 1 27 ? -1.214 7.052 -2.271 1.00 0.00 ? ? ? ? ? 27 LEU A CA 20 ATOM 44074 C C . LEU A 1 27 ? -2.015 8.351 -2.383 1.00 0.00 ? ? ? ? ? 27 LEU A C 20 ATOM 44075 O O . LEU A 1 27 ? -1.525 9.419 -2.018 1.00 0.00 ? ? ? ? ? 27 LEU A O 20 ATOM 44076 C CB . LEU A 1 27 ? -0.655 6.792 -0.871 1.00 0.00 ? ? ? ? ? 27 LEU A CB 20 ATOM 44077 C CG . LEU A 1 27 ? -0.795 5.361 -0.347 1.00 0.00 ? ? ? ? ? 27 LEU A CG 20 ATOM 44078 C CD1 . LEU A 1 27 ? -2.043 4.688 -0.919 1.00 0.00 ? ? ? ? ? 27 LEU A CD1 20 ATOM 44079 C CD2 . LEU A 1 27 ? 0.473 4.550 -0.625 1.00 0.00 ? ? ? ? ? 27 LEU A CD2 20 ATOM 44080 H H . LEU A 1 27 ? 0.660 7.600 -2.998 1.00 0.00 ? ? ? ? ? 27 LEU A H 20 ATOM 44081 H HA . LEU A 1 27 ? -1.873 6.218 -2.515 1.00 0.00 ? ? ? ? ? 27 LEU A HA 20 ATOM 44082 H HB2 . LEU A 1 27 ? 0.402 7.057 -0.869 1.00 0.00 ? ? ? ? ? 27 LEU A 1HB 20 ATOM 44083 H HB3 . LEU A 1 27 ? -1.153 7.464 -0.172 1.00 0.00 ? ? ? ? ? 27 LEU A 2HB 20 ATOM 44084 H HG . LEU A 1 27 ? -0.919 5.404 0.735 1.00 0.00 ? ? ? ? ? 27 LEU A HG 20 ATOM 44085 H HD11 . LEU A 1 27 ? -2.860 5.409 -0.957 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD1 20 ATOM 44086 H HD12 . LEU A 1 27 ? -1.832 4.324 -1.925 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD1 20 ATOM 44087 H HD13 . LEU A 1 27 ? -2.328 3.850 -0.283 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD1 20 ATOM 44088 H HD21 . LEU A 1 27 ? 0.224 3.489 -0.662 1.00 0.00 ? ? ? ? ? 27 LEU A 1HD2 20 ATOM 44089 H HD22 . LEU A 1 27 ? 0.899 4.857 -1.580 1.00 0.00 ? ? ? ? ? 27 LEU A 2HD2 20 ATOM 44090 H HD23 . LEU A 1 27 ? 1.198 4.726 0.170 1.00 0.00 ? ? ? ? ? 27 LEU A 3HD2 20 ATOM 44091 N N . TYR A 1 28 ? -3.232 8.217 -2.890 1.00 0.00 ? ? ? ? ? 28 TYR A N 20 ATOM 44092 C CA . TYR A 1 28 ? -4.104 9.367 -3.054 1.00 0.00 ? ? ? ? ? 28 TYR A CA 20 ATOM 44093 C C . TYR A 1 28 ? -4.937 9.608 -1.793 1.00 0.00 ? ? ? ? ? 28 TYR A C 20 ATOM 44094 O O . TYR A 1 28 ? -6.022 9.050 -1.645 1.00 0.00 ? ? ? ? ? 28 TYR A O 20 ATOM 44095 C CB . TYR A 1 28 ? -5.043 9.022 -4.212 1.00 0.00 ? ? ? ? ? 28 TYR A CB 20 ATOM 44096 C CG . TYR A 1 28 ? -4.322 8.705 -5.524 1.00 0.00 ? ? ? ? ? 28 TYR A CG 20 ATOM 44097 C CD1 . TYR A 1 28 ? -4.223 9.668 -6.507 1.00 0.00 ? ? ? ? ? 28 TYR A CD1 20 ATOM 44098 C CD2 . TYR A 1 28 ? -3.771 7.456 -5.724 1.00 0.00 ? ? ? ? ? 28 TYR A CD2 20 ATOM 44099 C CE1 . TYR A 1 28 ? -3.545 9.370 -7.742 1.00 0.00 ? ? ? ? ? 28 TYR A CE1 20 ATOM 44100 C CE2 . TYR A 1 28 ? -3.093 7.157 -6.959 1.00 0.00 ? ? ? ? ? 28 TYR A CE2 20 ATOM 44101 C CZ . TYR A 1 28 ? -3.013 8.129 -7.907 1.00 0.00 ? ? ? ? ? 28 TYR A CZ 20 ATOM 44102 O OH . TYR A 1 28 ? -2.373 7.847 -9.073 1.00 0.00 ? ? ? ? ? 28 TYR A OH 20 ATOM 44103 H H . TYR A 1 28 ? -3.622 7.345 -3.184 1.00 0.00 ? ? ? ? ? 28 TYR A H 20 ATOM 44104 H HA . TYR A 1 28 ? -3.479 10.240 -3.240 1.00 0.00 ? ? ? ? ? 28 TYR A HA 20 ATOM 44105 H HB2 . TYR A 1 28 ? -5.653 8.164 -3.928 1.00 0.00 ? ? ? ? ? 28 TYR A 1HB 20 ATOM 44106 H HB3 . TYR A 1 28 ? -5.724 9.857 -4.376 1.00 0.00 ? ? ? ? ? 28 TYR A 2HB 20 ATOM 44107 H HD1 . TYR A 1 28 ? -4.659 10.655 -6.349 1.00 0.00 ? ? ? ? ? 28 TYR A HD1 20 ATOM 44108 H HD2 . TYR A 1 28 ? -3.849 6.695 -4.947 1.00 0.00 ? ? ? ? ? 28 TYR A HD2 20 ATOM 44109 H HE1 . TYR A 1 28 ? -3.460 10.122 -8.526 1.00 0.00 ? ? ? ? ? 28 TYR A HE1 20 ATOM 44110 H HE2 . TYR A 1 28 ? -2.653 6.175 -7.130 1.00 0.00 ? ? ? ? ? 28 TYR A HE2 20 ATOM 44111 H HH . TYR A 1 28 ? -2.836 8.300 -9.835 1.00 0.00 ? ? ? ? ? 28 TYR A HH 20 ATOM 44112 N N . PHE A 1 29 ? -4.396 10.441 -0.916 1.00 0.00 ? ? ? ? ? 29 PHE A N 20 ATOM 44113 C CA . PHE A 1 29 ? -5.075 10.764 0.327 1.00 0.00 ? ? ? ? ? 29 PHE A CA 20 ATOM 44114 C C . PHE A 1 29 ? -6.061 11.917 0.131 1.00 0.00 ? ? ? ? ? 29 PHE A C 20 ATOM 44115 O O . PHE A 1 29 ? -5.667 13.082 0.129 1.00 0.00 ? ? ? ? ? 29 PHE A O 20 ATOM 44116 C CB . PHE A 1 29 ? -3.999 11.193 1.326 1.00 0.00 ? ? ? ? ? 29 PHE A CB 20 ATOM 44117 C CG . PHE A 1 29 ? -3.123 10.044 1.830 1.00 0.00 ? ? ? ? ? 29 PHE A CG 20 ATOM 44118 C CD1 . PHE A 1 29 ? -3.602 9.185 2.769 1.00 0.00 ? ? ? ? ? 29 PHE A CD1 20 ATOM 44119 C CD2 . PHE A 1 29 ? -1.865 9.882 1.339 1.00 0.00 ? ? ? ? ? 29 PHE A CD2 20 ATOM 44120 C CE1 . PHE A 1 29 ? -2.789 8.119 3.237 1.00 0.00 ? ? ? ? ? 29 PHE A CE1 20 ATOM 44121 C CE2 . PHE A 1 29 ? -1.052 8.816 1.807 1.00 0.00 ? ? ? ? ? 29 PHE A CE2 20 ATOM 44122 C CZ . PHE A 1 29 ? -1.532 7.957 2.746 1.00 0.00 ? ? ? ? ? 29 PHE A CZ 20 ATOM 44123 H H . PHE A 1 29 ? -3.512 10.892 -1.044 1.00 0.00 ? ? ? ? ? 29 PHE A H 20 ATOM 44124 H HA . PHE A 1 29 ? -5.619 9.872 0.639 1.00 0.00 ? ? ? ? ? 29 PHE A HA 20 ATOM 44125 H HB2 . PHE A 1 29 ? -3.362 11.944 0.858 1.00 0.00 ? ? ? ? ? 29 PHE A 1HB 20 ATOM 44126 H HB3 . PHE A 1 29 ? -4.480 11.671 2.180 1.00 0.00 ? ? ? ? ? 29 PHE A 2HB 20 ATOM 44127 H HD1 . PHE A 1 29 ? -4.610 9.315 3.163 1.00 0.00 ? ? ? ? ? 29 PHE A HD1 20 ATOM 44128 H HD2 . PHE A 1 29 ? -1.481 10.571 0.587 1.00 0.00 ? ? ? ? ? 29 PHE A HD2 20 ATOM 44129 H HE1 . PHE A 1 29 ? -3.174 7.430 3.989 1.00 0.00 ? ? ? ? ? 29 PHE A HE1 20 ATOM 44130 H HE2 . PHE A 1 29 ? -0.044 8.686 1.413 1.00 0.00 ? ? ? ? ? 29 PHE A HE2 20 ATOM 44131 H HZ . PHE A 1 29 ? -0.907 7.138 3.105 1.00 0.00 ? ? ? ? ? 29 PHE A HZ 20 ATOM 44132 N N . GLY A 1 30 ? -7.324 11.552 -0.030 1.00 0.00 ? ? ? ? ? 30 GLY A N 20 ATOM 44133 C CA . GLY A 1 30 ? -8.370 12.541 -0.228 1.00 0.00 ? ? ? ? ? 30 GLY A CA 20 ATOM 44134 C C . GLY A 1 30 ? -8.565 12.844 -1.715 1.00 0.00 ? ? ? ? ? 30 GLY A C 20 ATOM 44135 O O . GLY A 1 30 ? -8.017 13.817 -2.231 1.00 0.00 ? ? ? ? ? 30 GLY A O 20 ATOM 44136 H H . GLY A 1 30 ? -7.637 10.602 -0.028 1.00 0.00 ? ? ? ? ? 30 GLY A H 20 ATOM 44137 H HA2 . GLY A 1 30 ? -9.305 12.178 0.199 1.00 0.00 ? ? ? ? ? 30 GLY A 1HA 20 ATOM 44138 H HA3 . GLY A 1 30 ? -8.113 13.458 0.303 1.00 0.00 ? ? ? ? ? 30 GLY A 2HA 20 ATOM 44139 N N . SER A 1 31 ? -9.347 11.993 -2.361 1.00 0.00 ? ? ? ? ? 31 SER A N 20 ATOM 44140 C CA . SER A 1 31 ? -9.622 12.157 -3.779 1.00 0.00 ? ? ? ? ? 31 SER A CA 20 ATOM 44141 C C . SER A 1 31 ? -11.037 12.703 -3.978 1.00 0.00 ? ? ? ? ? 31 SER A C 20 ATOM 44142 O O . SER A 1 31 ? -11.998 12.159 -3.436 1.00 0.00 ? ? ? ? ? 31 SER A O 20 ATOM 44143 C CB . SER A 1 31 ? -9.453 10.834 -4.529 1.00 0.00 ? ? ? ? ? 31 SER A CB 20 ATOM 44144 O OG . SER A 1 31 ? -8.210 10.205 -4.229 1.00 0.00 ? ? ? ? ? 31 SER A OG 20 ATOM 44145 H H . SER A 1 31 ? -9.789 11.204 -1.934 1.00 0.00 ? ? ? ? ? 31 SER A H 20 ATOM 44146 H HA . SER A 1 31 ? -8.882 12.873 -4.135 1.00 0.00 ? ? ? ? ? 31 SER A HA 20 ATOM 44147 H HB2 . SER A 1 31 ? -10.271 10.163 -4.270 1.00 0.00 ? ? ? ? ? 31 SER A 1HB 20 ATOM 44148 H HB3 . SER A 1 31 ? -9.517 11.016 -5.602 1.00 0.00 ? ? ? ? ? 31 SER A 2HB 20 ATOM 44149 H HG . SER A 1 31 ? -8.020 10.273 -3.249 1.00 0.00 ? ? ? ? ? 31 SER A HG 20 ATOM 44150 N N . ILE A 1 32 ? -11.120 13.772 -4.757 1.00 0.00 ? ? ? ? ? 32 ILE A N 20 ATOM 44151 C CA . ILE A 1 32 ? -12.402 14.397 -5.035 1.00 0.00 ? ? ? ? ? 32 ILE A CA 20 ATOM 44152 C C . ILE A 1 32 ? -12.969 14.985 -3.740 1.00 0.00 ? ? ? ? ? 32 ILE A C 20 ATOM 44153 O O . ILE A 1 32 ? -12.932 16.197 -3.537 1.00 0.00 ? ? ? ? ? 32 ILE A O 20 ATOM 44154 C CB . ILE A 1 32 ? -13.343 13.408 -5.724 1.00 0.00 ? ? ? ? ? 32 ILE A CB 20 ATOM 44155 C CG1 . ILE A 1 32 ? -12.775 12.959 -7.072 1.00 0.00 ? ? ? ? ? 32 ILE A CG1 20 ATOM 44156 C CG2 . ILE A 1 32 ? -14.750 13.994 -5.862 1.00 0.00 ? ? ? ? ? 32 ILE A CG2 20 ATOM 44157 C CD1 . ILE A 1 32 ? -12.130 11.575 -6.962 1.00 0.00 ? ? ? ? ? 32 ILE A CD1 20 ATOM 44158 H H . ILE A 1 32 ? -10.334 14.208 -5.194 1.00 0.00 ? ? ? ? ? 32 ILE A H 20 ATOM 44159 H HA . ILE A 1 32 ? -12.223 15.213 -5.735 1.00 0.00 ? ? ? ? ? 32 ILE A HA 20 ATOM 44160 H HB . ILE A 1 32 ? -13.424 12.520 -5.097 1.00 0.00 ? ? ? ? ? 32 ILE A HB 20 ATOM 44161 H HG12 . ILE A 1 32 ? -13.570 12.935 -7.817 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG1 20 ATOM 44162 H HG13 . ILE A 1 32 ? -12.036 13.681 -7.418 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG1 20 ATOM 44163 H HG21 . ILE A 1 32 ? -15.198 14.098 -4.874 1.00 0.00 ? ? ? ? ? 32 ILE A 1HG2 20 ATOM 44164 H HG22 . ILE A 1 32 ? -14.691 14.972 -6.339 1.00 0.00 ? ? ? ? ? 32 ILE A 2HG2 20 ATOM 44165 H HG23 . ILE A 1 32 ? -15.362 13.329 -6.471 1.00 0.00 ? ? ? ? ? 32 ILE A 3HG2 20 ATOM 44166 H HD11 . ILE A 1 32 ? -12.909 10.817 -6.887 1.00 0.00 ? ? ? ? ? 32 ILE A 1HD1 20 ATOM 44167 H HD12 . ILE A 1 32 ? -11.522 11.386 -7.847 1.00 0.00 ? ? ? ? ? 32 ILE A 2HD1 20 ATOM 44168 H HD13 . ILE A 1 32 ? -11.500 11.538 -6.073 1.00 0.00 ? ? ? ? ? 32 ILE A 3HD1 20 ATOM 44169 N N . GLU A 1 33 ? -13.480 14.098 -2.899 1.00 0.00 ? ? ? ? ? 33 GLU A N 20 ATOM 44170 C CA . GLU A 1 33 ? -14.053 14.513 -1.631 1.00 0.00 ? ? ? ? ? 33 GLU A CA 20 ATOM 44171 C C . GLU A 1 33 ? -12.989 15.189 -0.763 1.00 0.00 ? ? ? ? ? 33 GLU A C 20 ATOM 44172 O O . GLU A 1 33 ? -11.794 14.979 -0.964 1.00 0.00 ? ? ? ? ? 33 GLU A O 20 ATOM 44173 C CB . GLU A 1 33 ? -14.685 13.327 -0.900 1.00 0.00 ? ? ? ? ? 33 GLU A CB 20 ATOM 44174 C CG . GLU A 1 33 ? -16.186 13.544 -0.697 1.00 0.00 ? ? ? ? ? 33 GLU A CG 20 ATOM 44175 C CD . GLU A 1 33 ? -16.450 14.483 0.482 1.00 0.00 ? ? ? ? ? 33 GLU A CD 20 ATOM 44176 O OE1 . GLU A 1 33 ? -16.530 15.704 0.228 1.00 0.00 ? ? ? ? ? 33 GLU A OE1 20 ATOM 44177 O OE2 . GLU A 1 33 ? -16.566 13.958 1.610 1.00 0.00 ? ? ? ? ? 33 GLU A OE2 20 ATOM 44178 H H . GLU A 1 33 ? -13.506 13.113 -3.073 1.00 0.00 ? ? ? ? ? 33 GLU A H 20 ATOM 44179 H HA . GLU A 1 33 ? -14.832 15.231 -1.886 1.00 0.00 ? ? ? ? ? 33 GLU A HA 20 ATOM 44180 H HB2 . GLU A 1 33 ? -14.520 12.414 -1.471 1.00 0.00 ? ? ? ? ? 33 GLU A 1HB 20 ATOM 44181 H HB3 . GLU A 1 33 ? -14.200 13.191 0.067 1.00 0.00 ? ? ? ? ? 33 GLU A 2HB 20 ATOM 44182 H HG2 . GLU A 1 33 ? -16.622 13.962 -1.604 1.00 0.00 ? ? ? ? ? 33 GLU A 1HG 20 ATOM 44183 H HG3 . GLU A 1 33 ? -16.675 12.586 -0.520 1.00 0.00 ? ? ? ? ? 33 GLU A 2HG 20 ATOM 44184 N N . SER A 1 34 ? -13.462 15.986 0.184 1.00 0.00 ? ? ? ? ? 34 SER A N 20 ATOM 44185 C CA . SER A 1 34 ? -12.566 16.693 1.083 1.00 0.00 ? ? ? ? ? 34 SER A CA 20 ATOM 44186 C C . SER A 1 34 ? -12.490 15.965 2.426 1.00 0.00 ? ? ? ? ? 34 SER A C 20 ATOM 44187 O O . SER A 1 34 ? -11.517 16.113 3.163 1.00 0.00 ? ? ? ? ? 34 SER A O 20 ATOM 44188 C CB . SER A 1 34 ? -13.021 18.140 1.288 1.00 0.00 ? ? ? ? ? 34 SER A CB 20 ATOM 44189 O OG . SER A 1 34 ? -12.589 18.991 0.231 1.00 0.00 ? ? ? ? ? 34 SER A OG 20 ATOM 44190 H H . SER A 1 34 ? -14.436 16.151 0.341 1.00 0.00 ? ? ? ? ? 34 SER A H 20 ATOM 44191 H HA . SER A 1 34 ? -11.595 16.686 0.588 1.00 0.00 ? ? ? ? ? 34 SER A HA 20 ATOM 44192 H HB2 . SER A 1 34 ? -14.109 18.171 1.358 1.00 0.00 ? ? ? ? ? 34 SER A 1HB 20 ATOM 44193 H HB3 . SER A 1 34 ? -12.631 18.511 2.236 1.00 0.00 ? ? ? ? ? 34 SER A 2HB 20 ATOM 44194 H HG . SER A 1 34 ? -13.048 19.877 0.296 1.00 0.00 ? ? ? ? ? 34 SER A HG 20 ATOM 44195 N N . GLY A 1 35 ? -13.531 15.193 2.704 1.00 0.00 ? ? ? ? ? 35 GLY A N 20 ATOM 44196 C CA . GLY A 1 35 ? -13.594 14.440 3.945 1.00 0.00 ? ? ? ? ? 35 GLY A CA 20 ATOM 44197 C C . GLY A 1 35 ? -13.169 12.987 3.728 1.00 0.00 ? ? ? ? ? 35 GLY A C 20 ATOM 44198 O O . GLY A 1 35 ? -13.133 12.510 2.595 1.00 0.00 ? ? ? ? ? 35 GLY A O 20 ATOM 44199 H H . GLY A 1 35 ? -14.319 15.077 2.099 1.00 0.00 ? ? ? ? ? 35 GLY A H 20 ATOM 44200 H HA2 . GLY A 1 35 ? -12.946 14.905 4.689 1.00 0.00 ? ? ? ? ? 35 GLY A 1HA 20 ATOM 44201 H HA3 . GLY A 1 35 ? -14.609 14.471 4.342 1.00 0.00 ? ? ? ? ? 35 GLY A 2HA 20 ATOM 44202 N N . GLU A 1 36 ? -12.859 12.323 4.832 1.00 0.00 ? ? ? ? ? 36 GLU A N 20 ATOM 44203 C CA . GLU A 1 36 ? -12.439 10.933 4.777 1.00 0.00 ? ? ? ? ? 36 GLU A CA 20 ATOM 44204 C C . GLU A 1 36 ? -11.340 10.753 3.727 1.00 0.00 ? ? ? ? ? 36 GLU A C 20 ATOM 44205 O O . GLU A 1 36 ? -11.612 10.326 2.605 1.00 0.00 ? ? ? ? ? 36 GLU A O 20 ATOM 44206 C CB . GLU A 1 36 ? -13.626 10.012 4.491 1.00 0.00 ? ? ? ? ? 36 GLU A CB 20 ATOM 44207 C CG . GLU A 1 36 ? -13.925 9.114 5.694 1.00 0.00 ? ? ? ? ? 36 GLU A CG 20 ATOM 44208 C CD . GLU A 1 36 ? -14.273 7.693 5.244 1.00 0.00 ? ? ? ? ? 36 GLU A CD 20 ATOM 44209 O OE1 . GLU A 1 36 ? -13.318 6.918 5.022 1.00 0.00 ? ? ? ? ? 36 GLU A OE1 20 ATOM 44210 O OE2 . GLU A 1 36 ? -15.486 7.415 5.132 1.00 0.00 ? ? ? ? ? 36 GLU A OE2 20 ATOM 44211 H H . GLU A 1 36 ? -12.892 12.718 5.750 1.00 0.00 ? ? ? ? ? 36 GLU A H 20 ATOM 44212 H HA . GLU A 1 36 ? -12.044 10.710 5.768 1.00 0.00 ? ? ? ? ? 36 GLU A HA 20 ATOM 44213 H HB2 . GLU A 1 36 ? -14.506 10.610 4.253 1.00 0.00 ? ? ? ? ? 36 GLU A 1HB 20 ATOM 44214 H HB3 . GLU A 1 36 ? -13.412 9.397 3.617 1.00 0.00 ? ? ? ? ? 36 GLU A 2HB 20 ATOM 44215 H HG2 . GLU A 1 36 ? -13.059 9.087 6.356 1.00 0.00 ? ? ? ? ? 36 GLU A 1HG 20 ATOM 44216 H HG3 . GLU A 1 36 ? -14.752 9.531 6.267 1.00 0.00 ? ? ? ? ? 36 GLU A 2HG 20 ATOM 44217 N N . LYS A 1 37 ? -10.122 11.086 4.128 1.00 0.00 ? ? ? ? ? 37 LYS A N 20 ATOM 44218 C CA . LYS A 1 37 ? -8.982 10.966 3.235 1.00 0.00 ? ? ? ? ? 37 LYS A CA 20 ATOM 44219 C C . LYS A 1 37 ? -8.148 9.750 3.642 1.00 0.00 ? ? ? ? ? 37 LYS A C 20 ATOM 44220 O O . LYS A 1 37 ? -7.060 9.896 4.199 1.00 0.00 ? ? ? ? ? 37 LYS A O 20 ATOM 44221 C CB . LYS A 1 37 ? -8.187 12.273 3.203 1.00 0.00 ? ? ? ? ? 37 LYS A CB 20 ATOM 44222 C CG . LYS A 1 37 ? -9.113 13.472 2.986 1.00 0.00 ? ? ? ? ? 37 LYS A CG 20 ATOM 44223 C CD . LYS A 1 37 ? -8.311 14.770 2.871 1.00 0.00 ? ? ? ? ? 37 LYS A CD 20 ATOM 44224 C CE . LYS A 1 37 ? -8.953 15.724 1.862 1.00 0.00 ? ? ? ? ? 37 LYS A CE 20 ATOM 44225 N NZ . LYS A 1 37 ? -7.924 16.305 0.971 1.00 0.00 ? ? ? ? ? 37 LYS A NZ 20 ATOM 44226 H H . LYS A 1 37 ? -9.909 11.432 5.041 1.00 0.00 ? ? ? ? ? 37 LYS A H 20 ATOM 44227 H HA . LYS A 1 37 ? -9.369 10.799 2.230 1.00 0.00 ? ? ? ? ? 37 LYS A HA 20 ATOM 44228 H HB2 . LYS A 1 37 ? -7.641 12.395 4.138 1.00 0.00 ? ? ? ? ? 37 LYS A 1HB 20 ATOM 44229 H HB3 . LYS A 1 37 ? -7.446 12.233 2.405 1.00 0.00 ? ? ? ? ? 37 LYS A 2HB 20 ATOM 44230 H HG2 . LYS A 1 37 ? -9.701 13.323 2.081 1.00 0.00 ? ? ? ? ? 37 LYS A 1HG 20 ATOM 44231 H HG3 . LYS A 1 37 ? -9.817 13.547 3.815 1.00 0.00 ? ? ? ? ? 37 LYS A 2HG 20 ATOM 44232 H HD2 . LYS A 1 37 ? -8.253 15.253 3.847 1.00 0.00 ? ? ? ? ? 37 LYS A 1HD 20 ATOM 44233 H HD3 . LYS A 1 37 ? -7.289 14.545 2.566 1.00 0.00 ? ? ? ? ? 37 LYS A 2HD 20 ATOM 44234 H HE2 . LYS A 1 37 ? -9.696 15.189 1.270 1.00 0.00 ? ? ? ? ? 37 LYS A 1HE 20 ATOM 44235 H HE3 . LYS A 1 37 ? -9.478 16.521 2.388 1.00 0.00 ? ? ? ? ? 37 LYS A 2HE 20 ATOM 44236 H HZ1 . LYS A 1 37 ? -7.167 15.658 0.869 1.00 0.00 ? ? ? ? ? 37 LYS A 1HZ 20 ATOM 44237 H HZ2 . LYS A 1 37 ? -8.326 16.491 0.074 1.00 0.00 ? ? ? ? ? 37 LYS A 2HZ 20 ATOM 44238 H HZ3 . LYS A 1 37 ? -7.583 17.157 1.367 1.00 0.00 ? ? ? ? ? 37 LYS A 3HZ 20 ATOM 44239 N N . LYS A 1 38 ? -8.688 8.576 3.348 1.00 0.00 ? ? ? ? ? 38 LYS A N 20 ATOM 44240 C CA . LYS A 1 38 ? -8.008 7.335 3.676 1.00 0.00 ? ? ? ? ? 38 LYS A CA 20 ATOM 44241 C C . LYS A 1 38 ? -7.846 6.496 2.407 1.00 0.00 ? ? ? ? ? 38 LYS A C 20 ATOM 44242 O O . LYS A 1 38 ? -8.740 6.463 1.562 1.00 0.00 ? ? ? ? ? 38 LYS A O 20 ATOM 44243 C CB . LYS A 1 38 ? -8.737 6.606 4.806 1.00 0.00 ? ? ? ? ? 38 LYS A CB 20 ATOM 44244 C CG . LYS A 1 38 ? -8.247 5.162 4.934 1.00 0.00 ? ? ? ? ? 38 LYS A CG 20 ATOM 44245 C CD . LYS A 1 38 ? -9.392 4.173 4.710 1.00 0.00 ? ? ? ? ? 38 LYS A CD 20 ATOM 44246 C CE . LYS A 1 38 ? -9.285 3.512 3.334 1.00 0.00 ? ? ? ? ? 38 LYS A CE 20 ATOM 44247 N NZ . LYS A 1 38 ? -10.497 3.788 2.531 1.00 0.00 ? ? ? ? ? 38 LYS A NZ 20 ATOM 44248 H H . LYS A 1 38 ? -9.573 8.466 2.895 1.00 0.00 ? ? ? ? ? 38 LYS A H 20 ATOM 44249 H HA . LYS A 1 38 ? -7.016 7.595 4.047 1.00 0.00 ? ? ? ? ? 38 LYS A HA 20 ATOM 44250 H HB2 . LYS A 1 38 ? -8.577 7.133 5.747 1.00 0.00 ? ? ? ? ? 38 LYS A 1HB 20 ATOM 44251 H HB3 . LYS A 1 38 ? -9.810 6.615 4.616 1.00 0.00 ? ? ? ? ? 38 LYS A 2HB 20 ATOM 44252 H HG2 . LYS A 1 38 ? -7.455 4.978 4.207 1.00 0.00 ? ? ? ? ? 38 LYS A 1HG 20 ATOM 44253 H HG3 . LYS A 1 38 ? -7.815 5.007 5.922 1.00 0.00 ? ? ? ? ? 38 LYS A 2HG 20 ATOM 44254 H HD2 . LYS A 1 38 ? -9.375 3.409 5.487 1.00 0.00 ? ? ? ? ? 38 LYS A 1HD 20 ATOM 44255 H HD3 . LYS A 1 38 ? -10.348 4.691 4.795 1.00 0.00 ? ? ? ? ? 38 LYS A 2HD 20 ATOM 44256 H HE2 . LYS A 1 38 ? -8.403 3.884 2.813 1.00 0.00 ? ? ? ? ? 38 LYS A 1HE 20 ATOM 44257 H HE3 . LYS A 1 38 ? -9.156 2.436 3.450 1.00 0.00 ? ? ? ? ? 38 LYS A 2HE 20 ATOM 44258 H HZ1 . LYS A 1 38 ? -11.024 2.946 2.422 1.00 0.00 ? ? ? ? ? 38 LYS A 1HZ 20 ATOM 44259 H HZ2 . LYS A 1 38 ? -11.057 4.474 2.996 1.00 0.00 ? ? ? ? ? 38 LYS A 2HZ 20 ATOM 44260 H HZ3 . LYS A 1 38 ? -10.229 4.132 1.631 1.00 0.00 ? ? ? ? ? 38 LYS A 3HZ 20 ATOM 44261 N N . THR A 1 39 ? -6.700 5.839 2.312 1.00 0.00 ? ? ? ? ? 39 THR A N 20 ATOM 44262 C CA . THR A 1 39 ? -6.409 5.003 1.160 1.00 0.00 ? ? ? ? ? 39 THR A CA 20 ATOM 44263 C C . THR A 1 39 ? -6.404 3.526 1.561 1.00 0.00 ? ? ? ? ? 39 THR A C 20 ATOM 44264 O O . THR A 1 39 ? -6.278 3.200 2.740 1.00 0.00 ? ? ? ? ? 39 THR A O 20 ATOM 44265 C CB . THR A 1 39 ? -5.085 5.473 0.556 1.00 0.00 ? ? ? ? ? 39 THR A CB 20 ATOM 44266 O OG1 . THR A 1 39 ? -4.719 4.425 -0.338 1.00 0.00 ? ? ? ? ? 39 THR A OG1 20 ATOM 44267 C CG2 . THR A 1 39 ? -3.950 5.501 1.582 1.00 0.00 ? ? ? ? ? 39 THR A CG2 20 ATOM 44268 H H . THR A 1 39 ? -5.977 5.872 3.003 1.00 0.00 ? ? ? ? ? 39 THR A H 20 ATOM 44269 H HA . THR A 1 39 ? -7.209 5.133 0.430 1.00 0.00 ? ? ? ? ? 39 THR A HA 20 ATOM 44270 H HB . THR A 1 39 ? -5.199 6.445 0.075 1.00 0.00 ? ? ? ? ? 39 THR A HB 20 ATOM 44271 H HG1 . THR A 1 39 ? -4.811 4.734 -1.284 1.00 0.00 ? ? ? ? ? 39 THR A HG1 20 ATOM 44272 H HG21 . THR A 1 39 ? -3.632 6.531 1.744 1.00 0.00 ? ? ? ? ? 39 THR A 1HG2 20 ATOM 44273 H HG22 . THR A 1 39 ? -4.301 5.076 2.522 1.00 0.00 ? ? ? ? ? 39 THR A 2HG2 20 ATOM 44274 H HG23 . THR A 1 39 ? -3.109 4.915 1.210 1.00 0.00 ? ? ? ? ? 39 THR A 3HG2 20 ATOM 44275 N N . LEU A 1 40 ? -6.544 2.673 0.556 1.00 0.00 ? ? ? ? ? 40 LEU A N 20 ATOM 44276 C CA . LEU A 1 40 ? -6.557 1.239 0.789 1.00 0.00 ? ? ? ? ? 40 LEU A CA 20 ATOM 44277 C C . LEU A 1 40 ? -5.600 0.559 -0.192 1.00 0.00 ? ? ? ? ? 40 LEU A C 20 ATOM 44278 O O . LEU A 1 40 ? -5.740 0.707 -1.405 1.00 0.00 ? ? ? ? ? 40 LEU A O 20 ATOM 44279 C CB . LEU A 1 40 ? -7.987 0.699 0.728 1.00 0.00 ? ? ? ? ? 40 LEU A CB 20 ATOM 44280 C CG . LEU A 1 40 ? -8.158 -0.786 1.055 1.00 0.00 ? ? ? ? ? 40 LEU A CG 20 ATOM 44281 C CD1 . LEU A 1 40 ? -7.018 -1.287 1.942 1.00 0.00 ? ? ? ? ? 40 LEU A CD1 20 ATOM 44282 C CD2 . LEU A 1 40 ? -9.530 -1.056 1.677 1.00 0.00 ? ? ? ? ? 40 LEU A CD2 20 ATOM 44283 H H . LEU A 1 40 ? -6.646 2.947 -0.400 1.00 0.00 ? ? ? ? ? 40 LEU A H 20 ATOM 44284 H HA . LEU A 1 40 ? -6.192 1.069 1.802 1.00 0.00 ? ? ? ? ? 40 LEU A HA 20 ATOM 44285 H HB2 . LEU A 1 40 ? -8.602 1.276 1.419 1.00 0.00 ? ? ? ? ? 40 LEU A 1HB 20 ATOM 44286 H HB3 . LEU A 1 40 ? -8.379 0.878 -0.273 1.00 0.00 ? ? ? ? ? 40 LEU A 2HB 20 ATOM 44287 H HG . LEU A 1 40 ? -8.111 -1.348 0.122 1.00 0.00 ? ? ? ? ? 40 LEU A HG 20 ATOM 44288 H HD11 . LEU A 1 40 ? -6.142 -1.492 1.327 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD1 20 ATOM 44289 H HD12 . LEU A 1 40 ? -6.771 -0.525 2.682 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD1 20 ATOM 44290 H HD13 . LEU A 1 40 ? -7.327 -2.200 2.451 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD1 20 ATOM 44291 H HD21 . LEU A 1 40 ? -10.311 -0.776 0.970 1.00 0.00 ? ? ? ? ? 40 LEU A 1HD2 20 ATOM 44292 H HD22 . LEU A 1 40 ? -9.618 -2.115 1.916 1.00 0.00 ? ? ? ? ? 40 LEU A 2HD2 20 ATOM 44293 H HD23 . LEU A 1 40 ? -9.637 -0.467 2.588 1.00 0.00 ? ? ? ? ? 40 LEU A 3HD2 20 ATOM 44294 N N . ILE A 1 41 ? -4.649 -0.173 0.370 1.00 0.00 ? ? ? ? ? 41 ILE A N 20 ATOM 44295 C CA . ILE A 1 41 ? -3.669 -0.877 -0.440 1.00 0.00 ? ? ? ? ? 41 ILE A CA 20 ATOM 44296 C C . ILE A 1 41 ? -4.180 -2.287 -0.739 1.00 0.00 ? ? ? ? ? 41 ILE A C 20 ATOM 44297 O O . ILE A 1 41 ? -5.014 -2.818 -0.007 1.00 0.00 ? ? ? ? ? 41 ILE A O 20 ATOM 44298 C CB . ILE A 1 41 ? -2.297 -0.851 0.236 1.00 0.00 ? ? ? ? ? 41 ILE A CB 20 ATOM 44299 C CG1 . ILE A 1 41 ? -1.646 0.528 0.103 1.00 0.00 ? ? ? ? ? 41 ILE A CG1 20 ATOM 44300 C CG2 . ILE A 1 41 ? -1.397 -1.963 -0.306 1.00 0.00 ? ? ? ? ? 41 ILE A CG2 20 ATOM 44301 C CD1 . ILE A 1 41 ? -0.778 0.845 1.323 1.00 0.00 ? ? ? ? ? 41 ILE A CD1 20 ATOM 44302 H H . ILE A 1 41 ? -4.542 -0.288 1.358 1.00 0.00 ? ? ? ? ? 41 ILE A H 20 ATOM 44303 H HA . ILE A 1 41 ? -3.575 -0.336 -1.381 1.00 0.00 ? ? ? ? ? 41 ILE A HA 20 ATOM 44304 H HB . ILE A 1 41 ? -2.437 -1.039 1.300 1.00 0.00 ? ? ? ? ? 41 ILE A HB 20 ATOM 44305 H HG12 . ILE A 1 41 ? -1.037 0.561 -0.799 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG1 20 ATOM 44306 H HG13 . ILE A 1 41 ? -2.418 1.290 -0.005 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG1 20 ATOM 44307 H HG21 . ILE A 1 41 ? -0.485 -2.015 0.289 1.00 0.00 ? ? ? ? ? 41 ILE A 1HG2 20 ATOM 44308 H HG22 . ILE A 1 41 ? -1.923 -2.916 -0.248 1.00 0.00 ? ? ? ? ? 41 ILE A 2HG2 20 ATOM 44309 H HG23 . ILE A 1 41 ? -1.142 -1.751 -1.344 1.00 0.00 ? ? ? ? ? 41 ILE A 3HG2 20 ATOM 44310 H HD11 . ILE A 1 41 ? -1.399 0.849 2.219 1.00 0.00 ? ? ? ? ? 41 ILE A 1HD1 20 ATOM 44311 H HD12 . ILE A 1 41 ? -0.001 0.087 1.423 1.00 0.00 ? ? ? ? ? 41 ILE A 2HD1 20 ATOM 44312 H HD13 . ILE A 1 41 ? -0.317 1.824 1.196 1.00 0.00 ? ? ? ? ? 41 ILE A 3HD1 20 ATOM 44313 N N . VAL A 1 42 ? -3.659 -2.854 -1.818 1.00 0.00 ? ? ? ? ? 42 VAL A N 20 ATOM 44314 C CA . VAL A 1 42 ? -4.052 -4.193 -2.223 1.00 0.00 ? ? ? ? ? 42 VAL A CA 20 ATOM 44315 C C . VAL A 1 42 ? -2.799 -5.040 -2.455 1.00 0.00 ? ? ? ? ? 42 VAL A C 20 ATOM 44316 O O . VAL A 1 42 ? -1.915 -4.651 -3.217 1.00 0.00 ? ? ? ? ? 42 VAL A O 20 ATOM 44317 C CB . VAL A 1 42 ? -4.961 -4.122 -3.452 1.00 0.00 ? ? ? ? ? 42 VAL A CB 20 ATOM 44318 C CG1 . VAL A 1 42 ? -5.571 -5.490 -3.763 1.00 0.00 ? ? ? ? ? 42 VAL A CG1 20 ATOM 44319 C CG2 . VAL A 1 42 ? -6.051 -3.065 -3.267 1.00 0.00 ? ? ? ? ? 42 VAL A CG2 20 ATOM 44320 H H . VAL A 1 42 ? -2.981 -2.416 -2.408 1.00 0.00 ? ? ? ? ? 42 VAL A H 20 ATOM 44321 H HA . VAL A 1 42 ? -4.624 -4.630 -1.405 1.00 0.00 ? ? ? ? ? 42 VAL A HA 20 ATOM 44322 H HB . VAL A 1 42 ? -4.349 -3.826 -4.304 1.00 0.00 ? ? ? ? ? 42 VAL A HB 20 ATOM 44323 H HG11 . VAL A 1 42 ? -5.895 -5.962 -2.835 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG1 20 ATOM 44324 H HG12 . VAL A 1 42 ? -6.427 -5.364 -4.425 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG1 20 ATOM 44325 H HG13 . VAL A 1 42 ? -4.825 -6.119 -4.249 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG1 20 ATOM 44326 H HG21 . VAL A 1 42 ? -6.353 -3.034 -2.220 1.00 0.00 ? ? ? ? ? 42 VAL A 1HG2 20 ATOM 44327 H HG22 . VAL A 1 42 ? -5.665 -2.089 -3.562 1.00 0.00 ? ? ? ? ? 42 VAL A 2HG2 20 ATOM 44328 H HG23 . VAL A 1 42 ? -6.912 -3.318 -3.886 1.00 0.00 ? ? ? ? ? 42 VAL A 3HG2 20 ATOM 44329 N N . LEU A 1 43 ? -2.762 -6.181 -1.783 1.00 0.00 ? ? ? ? ? 43 LEU A N 20 ATOM 44330 C CA . LEU A 1 43 ? -1.632 -7.086 -1.906 1.00 0.00 ? ? ? ? ? 43 LEU A CA 20 ATOM 44331 C C . LEU A 1 43 ? -2.084 -8.367 -2.609 1.00 0.00 ? ? ? ? ? 43 LEU A C 20 ATOM 44332 O O . LEU A 1 43 ? -2.713 -9.228 -1.995 1.00 0.00 ? ? ? ? ? 43 LEU A O 20 ATOM 44333 C CB . LEU A 1 43 ? -0.988 -7.328 -0.540 1.00 0.00 ? ? ? ? ? 43 LEU A CB 20 ATOM 44334 C CG . LEU A 1 43 ? -0.590 -6.077 0.246 1.00 0.00 ? ? ? ? ? 43 LEU A CG 20 ATOM 44335 C CD1 . LEU A 1 43 ? -0.294 -6.418 1.707 1.00 0.00 ? ? ? ? ? 43 LEU A CD1 20 ATOM 44336 C CD2 . LEU A 1 43 ? 0.584 -5.360 -0.424 1.00 0.00 ? ? ? ? ? 43 LEU A CD2 20 ATOM 44337 H H . LEU A 1 43 ? -3.485 -6.490 -1.165 1.00 0.00 ? ? ? ? ? 43 LEU A H 20 ATOM 44338 H HA . LEU A 1 43 ? -0.886 -6.594 -2.531 1.00 0.00 ? ? ? ? ? 43 LEU A HA 20 ATOM 44339 H HB2 . LEU A 1 43 ? -1.682 -7.909 0.069 1.00 0.00 ? ? ? ? ? 43 LEU A 1HB 20 ATOM 44340 H HB3 . LEU A 1 43 ? -0.099 -7.942 -0.683 1.00 0.00 ? ? ? ? ? 43 LEU A 2HB 20 ATOM 44341 H HG . LEU A 1 43 ? -1.433 -5.387 0.240 1.00 0.00 ? ? ? ? ? 43 LEU A HG 20 ATOM 44342 H HD11 . LEU A 1 43 ? 0.171 -5.561 2.194 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD1 20 ATOM 44343 H HD12 . LEU A 1 43 ? -1.225 -6.664 2.218 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD1 20 ATOM 44344 H HD13 . LEU A 1 43 ? 0.381 -7.272 1.752 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD1 20 ATOM 44345 H HD21 . LEU A 1 43 ? 1.519 -5.833 -0.122 1.00 0.00 ? ? ? ? ? 43 LEU A 1HD2 20 ATOM 44346 H HD22 . LEU A 1 43 ? 0.479 -5.424 -1.507 1.00 0.00 ? ? ? ? ? 43 LEU A 2HD2 20 ATOM 44347 H HD23 . LEU A 1 43 ? 0.592 -4.314 -0.121 1.00 0.00 ? ? ? ? ? 43 LEU A 3HD2 20 ATOM 44348 N N . THR A 1 44 ? -1.747 -8.454 -3.887 1.00 0.00 ? ? ? ? ? 44 THR A N 20 ATOM 44349 C CA . THR A 1 44 ? -2.110 -9.616 -4.680 1.00 0.00 ? ? ? ? ? 44 THR A CA 20 ATOM 44350 C C . THR A 1 44 ? -0.987 -10.654 -4.652 1.00 0.00 ? ? ? ? ? 44 THR A C 20 ATOM 44351 O O . THR A 1 44 ? 0.064 -10.454 -5.259 1.00 0.00 ? ? ? ? ? 44 THR A O 20 ATOM 44352 C CB . THR A 1 44 ? -2.458 -9.136 -6.091 1.00 0.00 ? ? ? ? ? 44 THR A CB 20 ATOM 44353 O OG1 . THR A 1 44 ? -3.878 -9.009 -6.074 1.00 0.00 ? ? ? ? ? 44 THR A OG1 20 ATOM 44354 C CG2 . THR A 1 44 ? -2.193 -10.203 -7.155 1.00 0.00 ? ? ? ? ? 44 THR A CG2 20 ATOM 44355 H H . THR A 1 44 ? -1.235 -7.750 -4.380 1.00 0.00 ? ? ? ? ? 44 THR A H 20 ATOM 44356 H HA . THR A 1 44 ? -2.986 -10.081 -4.228 1.00 0.00 ? ? ? ? ? 44 THR A HA 20 ATOM 44357 H HB . THR A 1 44 ? -1.933 -8.211 -6.327 1.00 0.00 ? ? ? ? ? 44 THR A HB 20 ATOM 44358 H HG1 . THR A 1 44 ? -4.160 -8.256 -6.668 1.00 0.00 ? ? ? ? ? 44 THR A HG1 20 ATOM 44359 H HG21 . THR A 1 44 ? -1.218 -10.028 -7.609 1.00 0.00 ? ? ? ? ? 44 THR A 1HG2 20 ATOM 44360 H HG22 . THR A 1 44 ? -2.206 -11.190 -6.691 1.00 0.00 ? ? ? ? ? 44 THR A 2HG2 20 ATOM 44361 H HG23 . THR A 1 44 ? -2.965 -10.152 -7.922 1.00 0.00 ? ? ? ? ? 44 THR A 3HG2 20 ATOM 44362 N N . ASN A 1 45 ? -1.246 -11.741 -3.940 1.00 0.00 ? ? ? ? ? 45 ASN A N 20 ATOM 44363 C CA . ASN A 1 45 ? -0.270 -12.811 -3.824 1.00 0.00 ? ? ? ? ? 45 ASN A CA 20 ATOM 44364 C C . ASN A 1 45 ? -0.216 -13.591 -5.139 1.00 0.00 ? ? ? ? ? 45 ASN A C 20 ATOM 44365 O O . ASN A 1 45 ? -1.127 -14.357 -5.448 1.00 0.00 ? ? ? ? ? 45 ASN A O 20 ATOM 44366 C CB . ASN A 1 45 ? -0.653 -13.788 -2.711 1.00 0.00 ? ? ? ? ? 45 ASN A CB 20 ATOM 44367 C CG . ASN A 1 45 ? 0.582 -14.505 -2.162 1.00 0.00 ? ? ? ? ? 45 ASN A CG 20 ATOM 44368 O OD1 . ASN A 1 45 ? 1.709 -14.066 -2.322 1.00 0.00 ? ? ? ? ? 45 ASN A OD1 20 ATOM 44369 N ND2 . ASN A 1 45 ? 0.308 -15.630 -1.508 1.00 0.00 ? ? ? ? ? 45 ASN A ND2 20 ATOM 44370 H H . ASN A 1 45 ? -2.104 -11.896 -3.449 1.00 0.00 ? ? ? ? ? 45 ASN A H 20 ATOM 44371 H HA . ASN A 1 45 ? 0.673 -12.314 -3.595 1.00 0.00 ? ? ? ? ? 45 ASN A HA 20 ATOM 44372 H HB2 . ASN A 1 45 ? -1.153 -13.249 -1.905 1.00 0.00 ? ? ? ? ? 45 ASN A 1HB 20 ATOM 44373 H HB3 . ASN A 1 45 ? -1.363 -14.521 -3.093 1.00 0.00 ? ? ? ? ? 45 ASN A 2HB 20 ATOM 44374 H HD21 . ASN A 1 45 ? -0.639 -15.935 -1.412 1.00 0.00 ? ? ? ? ? 45 ASN A 1HD2 20 ATOM 44375 H HD22 . ASN A 1 45 ? 1.050 -16.171 -1.112 1.00 0.00 ? ? ? ? ? 45 ASN A 2HD2 20 ATOM 44376 N N . VAL A 1 46 ? 0.861 -13.368 -5.879 1.00 0.00 ? ? ? ? ? 46 VAL A N 20 ATOM 44377 C CA . VAL A 1 46 ? 1.045 -14.041 -7.153 1.00 0.00 ? ? ? ? ? 46 VAL A CA 20 ATOM 44378 C C . VAL A 1 46 ? 1.960 -15.252 -6.959 1.00 0.00 ? ? ? ? ? 46 VAL A C 20 ATOM 44379 O O . VAL A 1 46 ? 2.789 -15.553 -7.816 1.00 0.00 ? ? ? ? ? 46 VAL A O 20 ATOM 44380 C CB . VAL A 1 46 ? 1.575 -13.053 -8.194 1.00 0.00 ? ? ? ? ? 46 VAL A CB 20 ATOM 44381 C CG1 . VAL A 1 46 ? 0.702 -11.798 -8.254 1.00 0.00 ? ? ? ? ? 46 VAL A CG1 20 ATOM 44382 C CG2 . VAL A 1 46 ? 3.036 -12.692 -7.914 1.00 0.00 ? ? ? ? ? 46 VAL A CG2 20 ATOM 44383 H H . VAL A 1 46 ? 1.597 -12.743 -5.620 1.00 0.00 ? ? ? ? ? 46 VAL A H 20 ATOM 44384 H HA . VAL A 1 46 ? 0.067 -14.389 -7.486 1.00 0.00 ? ? ? ? ? 46 VAL A HA 20 ATOM 44385 H HB . VAL A 1 46 ? 1.532 -13.538 -9.169 1.00 0.00 ? ? ? ? ? 46 VAL A HB 20 ATOM 44386 H HG11 . VAL A 1 46 ? -0.317 -12.077 -8.521 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG1 20 ATOM 44387 H HG12 . VAL A 1 46 ? 0.701 -11.310 -7.279 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG1 20 ATOM 44388 H HG13 . VAL A 1 46 ? 1.100 -11.113 -9.002 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG1 20 ATOM 44389 H HG21 . VAL A 1 46 ? 3.542 -13.548 -7.468 1.00 0.00 ? ? ? ? ? 46 VAL A 1HG2 20 ATOM 44390 H HG22 . VAL A 1 46 ? 3.529 -12.424 -8.848 1.00 0.00 ? ? ? ? ? 46 VAL A 2HG2 20 ATOM 44391 H HG23 . VAL A 1 46 ? 3.076 -11.847 -7.227 1.00 0.00 ? ? ? ? ? 46 VAL A 3HG2 20 ATOM 44392 N N . THR A 1 47 ? 1.778 -15.914 -5.826 1.00 0.00 ? ? ? ? ? 47 THR A N 20 ATOM 44393 C CA . THR A 1 47 ? 2.576 -17.086 -5.507 1.00 0.00 ? ? ? ? ? 47 THR A CA 20 ATOM 44394 C C . THR A 1 47 ? 1.672 -18.287 -5.227 1.00 0.00 ? ? ? ? ? 47 THR A C 20 ATOM 44395 O O . THR A 1 47 ? 0.475 -18.127 -4.994 1.00 0.00 ? ? ? ? ? 47 THR A O 20 ATOM 44396 C CB . THR A 1 47 ? 3.493 -16.729 -4.336 1.00 0.00 ? ? ? ? ? 47 THR A CB 20 ATOM 44397 O OG1 . THR A 1 47 ? 2.715 -15.834 -3.546 1.00 0.00 ? ? ? ? ? 47 THR A OG1 20 ATOM 44398 C CG2 . THR A 1 47 ? 4.699 -15.892 -4.769 1.00 0.00 ? ? ? ? ? 47 THR A CG2 20 ATOM 44399 H H . THR A 1 47 ? 1.101 -15.663 -5.133 1.00 0.00 ? ? ? ? ? 47 THR A H 20 ATOM 44400 H HA . THR A 1 47 ? 3.180 -17.337 -6.379 1.00 0.00 ? ? ? ? ? 47 THR A HA 20 ATOM 44401 H HB . THR A 1 47 ? 3.813 -17.625 -3.804 1.00 0.00 ? ? ? ? ? 47 THR A HB 20 ATOM 44402 H HG1 . THR A 1 47 ? 2.680 -14.935 -3.983 1.00 0.00 ? ? ? ? ? 47 THR A HG1 20 ATOM 44403 H HG21 . THR A 1 47 ? 5.382 -16.513 -5.349 1.00 0.00 ? ? ? ? ? 47 THR A 1HG2 20 ATOM 44404 H HG22 . THR A 1 47 ? 4.359 -15.056 -5.381 1.00 0.00 ? ? ? ? ? 47 THR A 2HG2 20 ATOM 44405 H HG23 . THR A 1 47 ? 5.213 -15.512 -3.887 1.00 0.00 ? ? ? ? ? 47 THR A 3HG2 20 ATOM 44406 N N . LYS A 1 48 ? 2.279 -19.465 -5.257 1.00 0.00 ? ? ? ? ? 48 LYS A N 20 ATOM 44407 C CA . LYS A 1 48 ? 1.543 -20.693 -5.009 1.00 0.00 ? ? ? ? ? 48 LYS A CA 20 ATOM 44408 C C . LYS A 1 48 ? 1.737 -21.112 -3.551 1.00 0.00 ? ? ? ? ? 48 LYS A C 20 ATOM 44409 O O . LYS A 1 48 ? 1.616 -22.290 -3.218 1.00 0.00 ? ? ? ? ? 48 LYS A O 20 ATOM 44410 C CB . LYS A 1 48 ? 1.946 -21.771 -6.017 1.00 0.00 ? ? ? ? ? 48 LYS A CB 20 ATOM 44411 C CG . LYS A 1 48 ? 0.951 -21.835 -7.178 1.00 0.00 ? ? ? ? ? 48 LYS A CG 20 ATOM 44412 C CD . LYS A 1 48 ? 1.294 -20.800 -8.252 1.00 0.00 ? ? ? ? ? 48 LYS A CD 20 ATOM 44413 C CE . LYS A 1 48 ? 0.456 -21.019 -9.513 1.00 0.00 ? ? ? ? ? 48 LYS A CE 20 ATOM 44414 N NZ . LYS A 1 48 ? -0.045 -19.728 -10.033 1.00 0.00 ? ? ? ? ? 48 LYS A NZ 20 ATOM 44415 H H . LYS A 1 48 ? 3.253 -19.586 -5.447 1.00 0.00 ? ? ? ? ? 48 LYS A H 20 ATOM 44416 H HA . LYS A 1 48 ? 0.487 -20.479 -5.170 1.00 0.00 ? ? ? ? ? 48 LYS A HA 20 ATOM 44417 H HB2 . LYS A 1 48 ? 2.944 -21.562 -6.401 1.00 0.00 ? ? ? ? ? 48 LYS A 1HB 20 ATOM 44418 H HB3 . LYS A 1 48 ? 1.992 -22.740 -5.520 1.00 0.00 ? ? ? ? ? 48 LYS A 2HB 20 ATOM 44419 H HG2 . LYS A 1 48 ? 0.959 -22.834 -7.615 1.00 0.00 ? ? ? ? ? 48 LYS A 1HG 20 ATOM 44420 H HG3 . LYS A 1 48 ? -0.059 -21.657 -6.807 1.00 0.00 ? ? ? ? ? 48 LYS A 2HG 20 ATOM 44421 H HD2 . LYS A 1 48 ? 1.119 -19.797 -7.864 1.00 0.00 ? ? ? ? ? 48 LYS A 1HD 20 ATOM 44422 H HD3 . LYS A 1 48 ? 2.354 -20.866 -8.499 1.00 0.00 ? ? ? ? ? 48 LYS A 2HD 20 ATOM 44423 H HE2 . LYS A 1 48 ? 1.057 -21.516 -10.274 1.00 0.00 ? ? ? ? ? 48 LYS A 1HE 20 ATOM 44424 H HE3 . LYS A 1 48 ? -0.383 -21.678 -9.289 1.00 0.00 ? ? ? ? ? 48 LYS A 2HE 20 ATOM 44425 H HZ1 . LYS A 1 48 ? 0.683 -19.044 -9.987 1.00 0.00 ? ? ? ? ? 48 LYS A 1HZ 20 ATOM 44426 H HZ2 . LYS A 1 48 ? -0.336 -19.841 -10.983 1.00 0.00 ? ? ? ? ? 48 LYS A 2HZ 20 ATOM 44427 H HZ3 . LYS A 1 48 ? -0.822 -19.424 -9.481 1.00 0.00 ? ? ? ? ? 48 LYS A 3HZ 20 ATOM 44428 N N . ASN A 1 49 ? 2.034 -20.124 -2.719 1.00 0.00 ? ? ? ? ? 49 ASN A N 20 ATOM 44429 C CA . ASN A 1 49 ? 2.245 -20.376 -1.303 1.00 0.00 ? ? ? ? ? 49 ASN A CA 20 ATOM 44430 C C . ASN A 1 49 ? 2.001 -19.086 -0.518 1.00 0.00 ? ? ? ? ? 49 ASN A C 20 ATOM 44431 O O . ASN A 1 49 ? 2.436 -18.012 -0.932 1.00 0.00 ? ? ? ? ? 49 ASN A O 20 ATOM 44432 C CB . ASN A 1 49 ? 3.681 -20.830 -1.033 1.00 0.00 ? ? ? ? ? 49 ASN A CB 20 ATOM 44433 C CG . ASN A 1 49 ? 4.171 -21.780 -2.128 1.00 0.00 ? ? ? ? ? 49 ASN A CG 20 ATOM 44434 O OD1 . ASN A 1 49 ? 3.901 -22.969 -2.121 1.00 0.00 ? ? ? ? ? 49 ASN A OD1 20 ATOM 44435 N ND2 . ASN A 1 49 ? 4.905 -21.189 -3.067 1.00 0.00 ? ? ? ? ? 49 ASN A ND2 20 ATOM 44436 H H . ASN A 1 49 ? 2.130 -19.169 -2.997 1.00 0.00 ? ? ? ? ? 49 ASN A H 20 ATOM 44437 H HA . ASN A 1 49 ? 1.536 -21.163 -1.043 1.00 0.00 ? ? ? ? ? 49 ASN A HA 20 ATOM 44438 H HB2 . ASN A 1 49 ? 4.337 -19.961 -0.979 1.00 0.00 ? ? ? ? ? 49 ASN A 1HB 20 ATOM 44439 H HB3 . ASN A 1 49 ? 3.732 -21.328 -0.065 1.00 0.00 ? ? ? ? ? 49 ASN A 2HB 20 ATOM 44440 H HD21 . ASN A 1 49 ? 5.090 -20.208 -3.013 1.00 0.00 ? ? ? ? ? 49 ASN A 1HD2 20 ATOM 44441 H HD22 . ASN A 1 49 ? 5.272 -21.727 -3.826 1.00 0.00 ? ? ? ? ? 49 ASN A 2HD2 20 ATOM 44442 N N . ILE A 1 50 ? 1.307 -19.233 0.601 1.00 0.00 ? ? ? ? ? 50 ILE A N 20 ATOM 44443 C CA . ILE A 1 50 ? 1.001 -18.093 1.447 1.00 0.00 ? ? ? ? ? 50 ILE A CA 20 ATOM 44444 C C . ILE A 1 50 ? 2.219 -17.169 1.512 1.00 0.00 ? ? ? ? ? 50 ILE A C 20 ATOM 44445 O O . ILE A 1 50 ? 3.357 -17.631 1.439 1.00 0.00 ? ? ? ? ? 50 ILE A O 20 ATOM 44446 C CB . ILE A 1 50 ? 0.510 -18.561 2.819 1.00 0.00 ? ? ? ? ? 50 ILE A CB 20 ATOM 44447 C CG1 . ILE A 1 50 ? -0.816 -19.315 2.699 1.00 0.00 ? ? ? ? ? 50 ILE A CG1 20 ATOM 44448 C CG2 . ILE A 1 50 ? 0.415 -17.387 3.796 1.00 0.00 ? ? ? ? ? 50 ILE A CG2 20 ATOM 44449 C CD1 . ILE A 1 50 ? -1.328 -19.746 4.075 1.00 0.00 ? ? ? ? ? 50 ILE A CD1 20 ATOM 44450 H H . ILE A 1 50 ? 0.958 -20.111 0.930 1.00 0.00 ? ? ? ? ? 50 ILE A H 20 ATOM 44451 H HA . ILE A 1 50 ? 0.180 -17.550 0.979 1.00 0.00 ? ? ? ? ? 50 ILE A HA 20 ATOM 44452 H HB . ILE A 1 50 ? 1.242 -19.259 3.224 1.00 0.00 ? ? ? ? ? 50 ILE A HB 20 ATOM 44453 H HG12 . ILE A 1 50 ? -1.557 -18.680 2.213 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG1 20 ATOM 44454 H HG13 . ILE A 1 50 ? -0.683 -20.192 2.065 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG1 20 ATOM 44455 H HG21 . ILE A 1 50 ? -0.500 -16.827 3.604 1.00 0.00 ? ? ? ? ? 50 ILE A 1HG2 20 ATOM 44456 H HG22 . ILE A 1 50 ? 0.401 -17.766 4.818 1.00 0.00 ? ? ? ? ? 50 ILE A 2HG2 20 ATOM 44457 H HG23 . ILE A 1 50 ? 1.277 -16.733 3.663 1.00 0.00 ? ? ? ? ? 50 ILE A 3HG2 20 ATOM 44458 H HD11 . ILE A 1 50 ? -2.371 -20.052 3.995 1.00 0.00 ? ? ? ? ? 50 ILE A 1HD1 20 ATOM 44459 H HD12 . ILE A 1 50 ? -0.731 -20.583 4.439 1.00 0.00 ? ? ? ? ? 50 ILE A 2HD1 20 ATOM 44460 H HD13 . ILE A 1 50 ? -1.246 -18.911 4.771 1.00 0.00 ? ? ? ? ? 50 ILE A 3HD1 20 ATOM 44461 N N . VAL A 1 51 ? 1.938 -15.882 1.648 1.00 0.00 ? ? ? ? ? 51 VAL A N 20 ATOM 44462 C CA . VAL A 1 51 ? 2.997 -14.889 1.723 1.00 0.00 ? ? ? ? ? 51 VAL A CA 20 ATOM 44463 C C . VAL A 1 51 ? 2.648 -13.858 2.799 1.00 0.00 ? ? ? ? ? 51 VAL A C 20 ATOM 44464 O O . VAL A 1 51 ? 1.638 -13.164 2.693 1.00 0.00 ? ? ? ? ? 51 VAL A O 20 ATOM 44465 C CB . VAL A 1 51 ? 3.226 -14.263 0.346 1.00 0.00 ? ? ? ? ? 51 VAL A CB 20 ATOM 44466 C CG1 . VAL A 1 51 ? 4.137 -13.038 0.446 1.00 0.00 ? ? ? ? ? 51 VAL A CG1 20 ATOM 44467 C CG2 . VAL A 1 51 ? 3.793 -15.290 -0.636 1.00 0.00 ? ? ? ? ? 51 VAL A CG2 20 ATOM 44468 H H . VAL A 1 51 ? 1.010 -15.515 1.706 1.00 0.00 ? ? ? ? ? 51 VAL A H 20 ATOM 44469 H HA . VAL A 1 51 ? 3.911 -15.405 2.016 1.00 0.00 ? ? ? ? ? 51 VAL A HA 20 ATOM 44470 H HB . VAL A 1 51 ? 2.260 -13.932 -0.036 1.00 0.00 ? ? ? ? ? 51 VAL A HB 20 ATOM 44471 H HG11 . VAL A 1 51 ? 3.530 -12.143 0.580 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG1 20 ATOM 44472 H HG12 . VAL A 1 51 ? 4.808 -13.152 1.298 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG1 20 ATOM 44473 H HG13 . VAL A 1 51 ? 4.724 -12.946 -0.468 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG1 20 ATOM 44474 H HG21 . VAL A 1 51 ? 3.043 -15.522 -1.392 1.00 0.00 ? ? ? ? ? 51 VAL A 1HG2 20 ATOM 44475 H HG22 . VAL A 1 51 ? 4.680 -14.880 -1.118 1.00 0.00 ? ? ? ? ? 51 VAL A 2HG2 20 ATOM 44476 H HG23 . VAL A 1 51 ? 4.059 -16.199 -0.097 1.00 0.00 ? ? ? ? ? 51 VAL A 3HG2 20 ATOM 44477 N N . ALA A 1 52 ? 3.503 -13.791 3.808 1.00 0.00 ? ? ? ? ? 52 ALA A N 20 ATOM 44478 C CA . ALA A 1 52 ? 3.297 -12.856 4.902 1.00 0.00 ? ? ? ? ? 52 ALA A CA 20 ATOM 44479 C C . ALA A 1 52 ? 3.785 -11.469 4.480 1.00 0.00 ? ? ? ? ? 52 ALA A C 20 ATOM 44480 O O . ALA A 1 52 ? 4.882 -11.330 3.940 1.00 0.00 ? ? ? ? ? 52 ALA A O 20 ATOM 44481 C CB . ALA A 1 52 ? 4.012 -13.369 6.153 1.00 0.00 ? ? ? ? ? 52 ALA A CB 20 ATOM 44482 H H . ALA A 1 52 ? 4.322 -14.359 3.886 1.00 0.00 ? ? ? ? ? 52 ALA A H 20 ATOM 44483 H HA . ALA A 1 52 ? 2.227 -12.810 5.102 1.00 0.00 ? ? ? ? ? 52 ALA A HA 20 ATOM 44484 H HB1 . ALA A 1 52 ? 4.998 -12.910 6.223 1.00 0.00 ? ? ? ? ? 52 ALA A 1HB 20 ATOM 44485 H HB2 . ALA A 1 52 ? 3.427 -13.112 7.037 1.00 0.00 ? ? ? ? ? 52 ALA A 2HB 20 ATOM 44486 H HB3 . ALA A 1 52 ? 4.119 -14.452 6.092 1.00 0.00 ? ? ? ? ? 52 ALA A 3HB 20 ATOM 44487 N N . PHE A 1 53 ? 2.947 -10.477 4.742 1.00 0.00 ? ? ? ? ? 53 PHE A N 20 ATOM 44488 C CA . PHE A 1 53 ? 3.279 -9.105 4.396 1.00 0.00 ? ? ? ? ? 53 PHE A CA 20 ATOM 44489 C C . PHE A 1 53 ? 3.242 -8.204 5.631 1.00 0.00 ? ? ? ? ? 53 PHE A C 20 ATOM 44490 O O . PHE A 1 53 ? 2.549 -8.503 6.602 1.00 0.00 ? ? ? ? ? 53 PHE A O 20 ATOM 44491 C CB . PHE A 1 53 ? 2.222 -8.627 3.398 1.00 0.00 ? ? ? ? ? 53 PHE A CB 20 ATOM 44492 C CG . PHE A 1 53 ? 0.816 -8.510 3.990 1.00 0.00 ? ? ? ? ? 53 PHE A CG 20 ATOM 44493 C CD1 . PHE A 1 53 ? -0.157 -9.381 3.609 1.00 0.00 ? ? ? ? ? 53 PHE A CD1 20 ATOM 44494 C CD2 . PHE A 1 53 ? 0.539 -7.535 4.896 1.00 0.00 ? ? ? ? ? 53 PHE A CD2 20 ATOM 44495 C CE1 . PHE A 1 53 ? -1.462 -9.272 4.158 1.00 0.00 ? ? ? ? ? 53 PHE A CE1 20 ATOM 44496 C CE2 . PHE A 1 53 ? -0.766 -7.426 5.445 1.00 0.00 ? ? ? ? ? 53 PHE A CE2 20 ATOM 44497 C CZ . PHE A 1 53 ? -1.739 -8.297 5.065 1.00 0.00 ? ? ? ? ? 53 PHE A CZ 20 ATOM 44498 H H . PHE A 1 53 ? 2.057 -10.598 5.181 1.00 0.00 ? ? ? ? ? 53 PHE A H 20 ATOM 44499 H HA . PHE A 1 53 ? 4.288 -9.111 3.983 1.00 0.00 ? ? ? ? ? 53 PHE A HA 20 ATOM 44500 H HB2 . PHE A 1 53 ? 2.522 -7.656 3.005 1.00 0.00 ? ? ? ? ? 53 PHE A 1HB 20 ATOM 44501 H HB3 . PHE A 1 53 ? 2.194 -9.317 2.555 1.00 0.00 ? ? ? ? ? 53 PHE A 2HB 20 ATOM 44502 H HD1 . PHE A 1 53 ? 0.066 -10.162 2.882 1.00 0.00 ? ? ? ? ? 53 PHE A HD1 20 ATOM 44503 H HD2 . PHE A 1 53 ? 1.318 -6.837 5.202 1.00 0.00 ? ? ? ? ? 53 PHE A HD2 20 ATOM 44504 H HE1 . PHE A 1 53 ? -2.241 -9.970 3.853 1.00 0.00 ? ? ? ? ? 53 PHE A HE1 20 ATOM 44505 H HE2 . PHE A 1 53 ? -0.989 -6.644 6.172 1.00 0.00 ? ? ? ? ? 53 PHE A HE2 20 ATOM 44506 H HZ . PHE A 1 53 ? -2.741 -8.213 5.486 1.00 0.00 ? ? ? ? ? 53 PHE A HZ 20 ATOM 44507 N N . LYS A 1 54 ? 3.997 -7.117 5.555 1.00 0.00 ? ? ? ? ? 54 LYS A N 20 ATOM 44508 C CA . LYS A 1 54 ? 4.059 -6.170 6.655 1.00 0.00 ? ? ? ? ? 54 LYS A CA 20 ATOM 44509 C C . LYS A 1 54 ? 4.055 -4.746 6.097 1.00 0.00 ? ? ? ? ? 54 LYS A C 20 ATOM 44510 O O . LYS A 1 54 ? 4.587 -4.498 5.015 1.00 0.00 ? ? ? ? ? 54 LYS A O 20 ATOM 44511 C CB . LYS A 1 54 ? 5.257 -6.474 7.557 1.00 0.00 ? ? ? ? ? 54 LYS A CB 20 ATOM 44512 C CG . LYS A 1 54 ? 4.841 -7.341 8.747 1.00 0.00 ? ? ? ? ? 54 LYS A CG 20 ATOM 44513 C CD . LYS A 1 54 ? 6.059 -7.758 9.574 1.00 0.00 ? ? ? ? ? 54 LYS A CD 20 ATOM 44514 C CE . LYS A 1 54 ? 5.810 -7.538 11.067 1.00 0.00 ? ? ? ? ? 54 LYS A CE 20 ATOM 44515 N NZ . LYS A 1 54 ? 6.147 -6.149 11.449 1.00 0.00 ? ? ? ? ? 54 LYS A NZ 20 ATOM 44516 H H . LYS A 1 54 ? 4.558 -6.881 4.762 1.00 0.00 ? ? ? ? ? 54 LYS A H 20 ATOM 44517 H HA . LYS A 1 54 ? 3.160 -6.308 7.256 1.00 0.00 ? ? ? ? ? 54 LYS A HA 20 ATOM 44518 H HB2 . LYS A 1 54 ? 6.029 -6.986 6.982 1.00 0.00 ? ? ? ? ? 54 LYS A 1HB 20 ATOM 44519 H HB3 . LYS A 1 54 ? 5.692 -5.542 7.916 1.00 0.00 ? ? ? ? ? 54 LYS A 2HB 20 ATOM 44520 H HG2 . LYS A 1 54 ? 4.142 -6.790 9.376 1.00 0.00 ? ? ? ? ? 54 LYS A 1HG 20 ATOM 44521 H HG3 . LYS A 1 54 ? 4.318 -8.228 8.390 1.00 0.00 ? ? ? ? ? 54 LYS A 2HG 20 ATOM 44522 H HD2 . LYS A 1 54 ? 6.285 -8.809 9.390 1.00 0.00 ? ? ? ? ? 54 LYS A 1HD 20 ATOM 44523 H HD3 . LYS A 1 54 ? 6.931 -7.185 9.258 1.00 0.00 ? ? ? ? ? 54 LYS A 2HD 20 ATOM 44524 H HE2 . LYS A 1 54 ? 4.765 -7.742 11.301 1.00 0.00 ? ? ? ? ? 54 LYS A 1HE 20 ATOM 44525 H HE3 . LYS A 1 54 ? 6.410 -8.238 11.649 1.00 0.00 ? ? ? ? ? 54 LYS A 2HE 20 ATOM 44526 H HZ1 . LYS A 1 54 ? 5.341 -5.706 11.841 1.00 0.00 ? ? ? ? ? 54 LYS A 1HZ 20 ATOM 44527 H HZ2 . LYS A 1 54 ? 6.885 -6.159 12.125 1.00 0.00 ? ? ? ? ? 54 LYS A 2HZ 20 ATOM 44528 H HZ3 . LYS A 1 54 ? 6.445 -5.643 10.639 1.00 0.00 ? ? ? ? ? 54 LYS A 3HZ 20 ATOM 44529 N N . VAL A 1 55 ? 3.451 -3.847 6.859 1.00 0.00 ? ? ? ? ? 55 VAL A N 20 ATOM 44530 C CA . VAL A 1 55 ? 3.371 -2.454 6.454 1.00 0.00 ? ? ? ? ? 55 VAL A CA 20 ATOM 44531 C C . VAL A 1 55 ? 4.195 -1.599 7.420 1.00 0.00 ? ? ? ? ? 55 VAL A C 20 ATOM 44532 O O . VAL A 1 55 ? 3.790 -1.380 8.561 1.00 0.00 ? ? ? ? ? 55 VAL A O 20 ATOM 44533 C CB . VAL A 1 55 ? 1.908 -2.016 6.368 1.00 0.00 ? ? ? ? ? 55 VAL A CB 20 ATOM 44534 C CG1 . VAL A 1 55 ? 1.799 -0.530 6.022 1.00 0.00 ? ? ? ? ? 55 VAL A CG1 20 ATOM 44535 C CG2 . VAL A 1 55 ? 1.138 -2.872 5.359 1.00 0.00 ? ? ? ? ? 55 VAL A CG2 20 ATOM 44536 H H . VAL A 1 55 ? 3.021 -4.057 7.737 1.00 0.00 ? ? ? ? ? 55 VAL A H 20 ATOM 44537 H HA . VAL A 1 55 ? 3.806 -2.375 5.458 1.00 0.00 ? ? ? ? ? 55 VAL A HA 20 ATOM 44538 H HB . VAL A 1 55 ? 1.455 -2.166 7.348 1.00 0.00 ? ? ? ? ? 55 VAL A HB 20 ATOM 44539 H HG11 . VAL A 1 55 ? 0.754 -0.223 6.063 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG1 20 ATOM 44540 H HG12 . VAL A 1 55 ? 2.377 0.053 6.739 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG1 20 ATOM 44541 H HG13 . VAL A 1 55 ? 2.188 -0.361 5.018 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG1 20 ATOM 44542 H HG21 . VAL A 1 55 ? 0.569 -2.224 4.693 1.00 0.00 ? ? ? ? ? 55 VAL A 1HG2 20 ATOM 44543 H HG22 . VAL A 1 55 ? 1.842 -3.466 4.775 1.00 0.00 ? ? ? ? ? 55 VAL A 2HG2 20 ATOM 44544 H HG23 . VAL A 1 55 ? 0.457 -3.535 5.891 1.00 0.00 ? ? ? ? ? 55 VAL A 3HG2 20 ATOM 44545 N N . ARG A 1 56 ? 5.335 -1.137 6.926 1.00 0.00 ? ? ? ? ? 56 ARG A N 20 ATOM 44546 C CA . ARG A 1 56 ? 6.218 -0.311 7.731 1.00 0.00 ? ? ? ? ? 56 ARG A CA 20 ATOM 44547 C C . ARG A 1 56 ? 6.220 1.128 7.210 1.00 0.00 ? ? ? ? ? 56 ARG A C 20 ATOM 44548 O O . ARG A 1 56 ? 5.924 1.369 6.041 1.00 0.00 ? ? ? ? ? 56 ARG A O 20 ATOM 44549 C CB . ARG A 1 56 ? 7.649 -0.854 7.713 1.00 0.00 ? ? ? ? ? 56 ARG A CB 20 ATOM 44550 C CG . ARG A 1 56 ? 8.469 -0.279 8.869 1.00 0.00 ? ? ? ? ? 56 ARG A CG 20 ATOM 44551 C CD . ARG A 1 56 ? 9.520 0.709 8.358 1.00 0.00 ? ? ? ? ? 56 ARG A CD 20 ATOM 44552 N NE . ARG A 1 56 ? 10.699 0.701 9.252 1.00 0.00 ? ? ? ? ? 56 ARG A NE 20 ATOM 44553 C CZ . ARG A 1 56 ? 11.824 1.390 9.018 1.00 0.00 ? ? ? ? ? 56 ARG A CZ 20 ATOM 44554 N NH1 . ARG A 1 56 ? 11.929 2.146 7.916 1.00 0.00 ? ? ? ? ? 56 ARG A NH1 20 ATOM 44555 N NH2 . ARG A 1 56 ? 12.844 1.323 9.885 1.00 0.00 ? ? ? ? ? 56 ARG A NH2 20 ATOM 44556 H H . ARG A 1 56 ? 5.656 -1.320 5.997 1.00 0.00 ? ? ? ? ? 56 ARG A H 20 ATOM 44557 H HA . ARG A 1 56 ? 5.807 -0.363 8.739 1.00 0.00 ? ? ? ? ? 56 ARG A HA 20 ATOM 44558 H HB2 . ARG A 1 56 ? 7.629 -1.942 7.782 1.00 0.00 ? ? ? ? ? 56 ARG A 1HB 20 ATOM 44559 H HB3 . ARG A 1 56 ? 8.124 -0.604 6.765 1.00 0.00 ? ? ? ? ? 56 ARG A 2HB 20 ATOM 44560 H HG2 . ARG A 1 56 ? 7.806 0.223 9.575 1.00 0.00 ? ? ? ? ? 56 ARG A 1HG 20 ATOM 44561 H HG3 . ARG A 1 56 ? 8.958 -1.088 9.411 1.00 0.00 ? ? ? ? ? 56 ARG A 2HG 20 ATOM 44562 H HD2 . ARG A 1 56 ? 9.819 0.441 7.344 1.00 0.00 ? ? ? ? ? 56 ARG A 1HD 20 ATOM 44563 H HD3 . ARG A 1 56 ? 9.096 1.712 8.310 1.00 0.00 ? ? ? ? ? 56 ARG A 2HD 20 ATOM 44564 H HE . ARG A 1 56 ? 10.653 0.146 10.083 1.00 0.00 ? ? ? ? ? 56 ARG A HE 20 ATOM 44565 H HH11 . ARG A 1 56 ? 11.169 2.196 7.269 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH1 20 ATOM 44566 H HH12 . ARG A 1 56 ? 12.769 2.660 7.742 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH1 20 ATOM 44567 H HH21 . ARG A 1 56 ? 12.765 0.758 10.706 1.00 0.00 ? ? ? ? ? 56 ARG A 1HH2 20 ATOM 44568 H HH22 . ARG A 1 56 ? 13.683 1.837 9.710 1.00 0.00 ? ? ? ? ? 56 ARG A 2HH2 20 ATOM 44569 N N . THR A 1 57 ? 6.556 2.046 8.104 1.00 0.00 ? ? ? ? ? 57 THR A N 20 ATOM 44570 C CA . THR A 1 57 ? 6.600 3.454 7.749 1.00 0.00 ? ? ? ? ? 57 THR A CA 20 ATOM 44571 C C . THR A 1 57 ? 7.490 4.223 8.728 1.00 0.00 ? ? ? ? ? 57 THR A C 20 ATOM 44572 O O . THR A 1 57 ? 7.895 3.686 9.758 1.00 0.00 ? ? ? ? ? 57 THR A O 20 ATOM 44573 C CB . THR A 1 57 ? 5.162 3.974 7.698 1.00 0.00 ? ? ? ? ? 57 THR A CB 20 ATOM 44574 O OG1 . THR A 1 57 ? 5.306 5.369 7.444 1.00 0.00 ? ? ? ? ? 57 THR A OG1 20 ATOM 44575 C CG2 . THR A 1 57 ? 4.469 3.914 9.061 1.00 0.00 ? ? ? ? ? 57 THR A CG2 20 ATOM 44576 H H . THR A 1 57 ? 6.796 1.842 9.053 1.00 0.00 ? ? ? ? ? 57 THR A H 20 ATOM 44577 H HA . THR A 1 57 ? 7.056 3.547 6.763 1.00 0.00 ? ? ? ? ? 57 THR A HA 20 ATOM 44578 H HB . THR A 1 57 ? 4.583 3.443 6.943 1.00 0.00 ? ? ? ? ? 57 THR A HB 20 ATOM 44579 H HG1 . THR A 1 57 ? 5.637 5.834 8.265 1.00 0.00 ? ? ? ? ? 57 THR A HG1 20 ATOM 44580 H HG21 . THR A 1 57 ? 5.211 4.029 9.851 1.00 0.00 ? ? ? ? ? 57 THR A 1HG2 20 ATOM 44581 H HG22 . THR A 1 57 ? 3.735 4.716 9.131 1.00 0.00 ? ? ? ? ? 57 THR A 2HG2 20 ATOM 44582 H HG23 . THR A 1 57 ? 3.968 2.952 9.171 1.00 0.00 ? ? ? ? ? 57 THR A 3HG2 20 ATOM 44583 N N . THR A 1 58 ? 7.768 5.469 8.372 1.00 0.00 ? ? ? ? ? 58 THR A N 20 ATOM 44584 C CA . THR A 1 58 ? 8.602 6.317 9.206 1.00 0.00 ? ? ? ? ? 58 THR A CA 20 ATOM 44585 C C . THR A 1 58 ? 7.750 7.045 10.247 1.00 0.00 ? ? ? ? ? 58 THR A C 20 ATOM 44586 O O . THR A 1 58 ? 8.158 8.078 10.777 1.00 0.00 ? ? ? ? ? 58 THR A O 20 ATOM 44587 C CB . THR A 1 58 ? 9.381 7.263 8.290 1.00 0.00 ? ? ? ? ? 58 THR A CB 20 ATOM 44588 O OG1 . THR A 1 58 ? 8.413 8.225 7.880 1.00 0.00 ? ? ? ? ? 58 THR A OG1 20 ATOM 44589 C CG2 . THR A 1 58 ? 9.813 6.590 6.985 1.00 0.00 ? ? ? ? ? 58 THR A CG2 20 ATOM 44590 H H . THR A 1 58 ? 7.434 5.898 7.533 1.00 0.00 ? ? ? ? ? 58 THR A H 20 ATOM 44591 H HA . THR A 1 58 ? 9.300 5.682 9.752 1.00 0.00 ? ? ? ? ? 58 THR A HA 20 ATOM 44592 H HB . THR A 1 58 ? 10.238 7.690 8.809 1.00 0.00 ? ? ? ? ? 58 THR A HB 20 ATOM 44593 H HG1 . THR A 1 58 ? 8.836 8.899 7.275 1.00 0.00 ? ? ? ? ? 58 THR A HG1 20 ATOM 44594 H HG21 . THR A 1 58 ? 10.724 7.062 6.617 1.00 0.00 ? ? ? ? ? 58 THR A 1HG2 20 ATOM 44595 H HG22 . THR A 1 58 ? 10.000 5.531 7.167 1.00 0.00 ? ? ? ? ? 58 THR A 2HG2 20 ATOM 44596 H HG23 . THR A 1 58 ? 9.022 6.696 6.242 1.00 0.00 ? ? ? ? ? 58 THR A 3HG2 20 ATOM 44597 N N . ALA A 1 59 ? 6.581 6.479 10.509 1.00 0.00 ? ? ? ? ? 59 ALA A N 20 ATOM 44598 C CA . ALA A 1 59 ? 5.667 7.062 11.477 1.00 0.00 ? ? ? ? ? 59 ALA A CA 20 ATOM 44599 C C . ALA A 1 59 ? 4.553 6.060 11.788 1.00 0.00 ? ? ? ? ? 59 ALA A C 20 ATOM 44600 O O . ALA A 1 59 ? 3.426 6.216 11.321 1.00 0.00 ? ? ? ? ? 59 ALA A O 20 ATOM 44601 C CB . ALA A 1 59 ? 5.126 8.386 10.936 1.00 0.00 ? ? ? ? ? 59 ALA A CB 20 ATOM 44602 H H . ALA A 1 59 ? 6.256 5.640 10.074 1.00 0.00 ? ? ? ? ? 59 ALA A H 20 ATOM 44603 H HA . ALA A 1 59 ? 6.231 7.259 12.389 1.00 0.00 ? ? ? ? ? 59 ALA A HA 20 ATOM 44604 H HB1 . ALA A 1 59 ? 5.956 9.005 10.594 1.00 0.00 ? ? ? ? ? 59 ALA A 1HB 20 ATOM 44605 H HB2 . ALA A 1 59 ? 4.452 8.190 10.103 1.00 0.00 ? ? ? ? ? 59 ALA A 2HB 20 ATOM 44606 H HB3 . ALA A 1 59 ? 4.586 8.908 11.726 1.00 0.00 ? ? ? ? ? 59 ALA A 3HB 20 ATOM 44607 N N . PRO A 1 60 ? 4.917 5.027 12.594 1.00 0.00 ? ? ? ? ? 60 PRO A N 20 ATOM 44608 C CA . PRO A 1 60 ? 3.961 4.000 12.972 1.00 0.00 ? ? ? ? ? 60 PRO A CA 20 ATOM 44609 C C . PRO A 1 60 ? 2.982 4.523 14.025 1.00 0.00 ? ? ? ? ? 60 PRO A C 20 ATOM 44610 O O . PRO A 1 60 ? 2.038 3.829 14.400 1.00 0.00 ? ? ? ? ? 60 PRO A O 20 ATOM 44611 C CB . PRO A 1 60 ? 4.807 2.840 13.472 1.00 0.00 ? ? ? ? ? 60 PRO A CB 20 ATOM 44612 C CG . PRO A 1 60 ? 6.172 3.427 13.791 1.00 0.00 ? ? ? ? ? 60 PRO A CG 20 ATOM 44613 C CD . PRO A 1 60 ? 6.243 4.811 13.166 1.00 0.00 ? ? ? ? ? 60 PRO A CD 20 ATOM 44614 H HA . PRO A 1 60 ? 3.402 3.740 12.185 1.00 0.00 ? ? ? ? ? 60 PRO A HA 20 ATOM 44615 H HB2 . PRO A 1 60 ? 4.361 2.384 14.356 1.00 0.00 ? ? ? ? ? 60 PRO A 1HB 20 ATOM 44616 H HB3 . PRO A 1 60 ? 4.885 2.060 12.715 1.00 0.00 ? ? ? ? ? 60 PRO A 2HB 20 ATOM 44617 H HG2 . PRO A 1 60 ? 6.319 3.488 14.870 1.00 0.00 ? ? ? ? ? 60 PRO A 1HG 20 ATOM 44618 H HG3 . PRO A 1 60 ? 6.963 2.789 13.398 1.00 0.00 ? ? ? ? ? 60 PRO A 2HG 20 ATOM 44619 H HD2 . PRO A 1 60 ? 6.482 5.570 13.910 1.00 0.00 ? ? ? ? ? 60 PRO A 1HD 20 ATOM 44620 H HD3 . PRO A 1 60 ? 7.017 4.860 12.400 1.00 0.00 ? ? ? ? ? 60 PRO A 2HD 20 ATOM 44621 N N . GLU A 1 61 ? 3.241 5.743 14.473 1.00 0.00 ? ? ? ? ? 61 GLU A N 20 ATOM 44622 C CA . GLU A 1 61 ? 2.394 6.367 15.476 1.00 0.00 ? ? ? ? ? 61 GLU A CA 20 ATOM 44623 C C . GLU A 1 61 ? 1.755 7.639 14.914 1.00 0.00 ? ? ? ? ? 61 GLU A C 20 ATOM 44624 O O . GLU A 1 61 ? 1.578 8.620 15.635 1.00 0.00 ? ? ? ? ? 61 GLU A O 20 ATOM 44625 C CB . GLU A 1 61 ? 3.185 6.669 16.751 1.00 0.00 ? ? ? ? ? 61 GLU A CB 20 ATOM 44626 C CG . GLU A 1 61 ? 4.247 7.740 16.497 1.00 0.00 ? ? ? ? ? 61 GLU A CG 20 ATOM 44627 C CD . GLU A 1 61 ? 5.122 7.949 17.734 1.00 0.00 ? ? ? ? ? 61 GLU A CD 20 ATOM 44628 O OE1 . GLU A 1 61 ? 5.744 6.953 18.164 1.00 0.00 ? ? ? ? ? 61 GLU A OE1 20 ATOM 44629 O OE2 . GLU A 1 61 ? 5.149 9.099 18.223 1.00 0.00 ? ? ? ? ? 61 GLU A OE2 20 ATOM 44630 H H . GLU A 1 61 ? 4.011 6.301 14.164 1.00 0.00 ? ? ? ? ? 61 GLU A H 20 ATOM 44631 H HA . GLU A 1 61 ? 1.621 5.633 15.700 1.00 0.00 ? ? ? ? ? 61 GLU A HA 20 ATOM 44632 H HB2 . GLU A 1 61 ? 2.505 7.004 17.534 1.00 0.00 ? ? ? ? ? 61 GLU A 1HB 20 ATOM 44633 H HB3 . GLU A 1 61 ? 3.661 5.757 17.111 1.00 0.00 ? ? ? ? ? 61 GLU A 2HB 20 ATOM 44634 H HG2 . GLU A 1 61 ? 4.870 7.446 15.652 1.00 0.00 ? ? ? ? ? 61 GLU A 1HG 20 ATOM 44635 H HG3 . GLU A 1 61 ? 3.765 8.679 16.225 1.00 0.00 ? ? ? ? ? 61 GLU A 2HG 20 ATOM 44636 N N . LYS A 1 62 ? 1.427 7.581 13.632 1.00 0.00 ? ? ? ? ? 62 LYS A N 20 ATOM 44637 C CA . LYS A 1 62 ? 0.811 8.715 12.965 1.00 0.00 ? ? ? ? ? 62 LYS A CA 20 ATOM 44638 C C . LYS A 1 62 ? -0.181 8.208 11.916 1.00 0.00 ? ? ? ? ? 62 LYS A C 20 ATOM 44639 O O . LYS A 1 62 ? -1.297 8.716 11.815 1.00 0.00 ? ? ? ? ? 62 LYS A O 20 ATOM 44640 C CB . LYS A 1 62 ? 1.882 9.649 12.397 1.00 0.00 ? ? ? ? ? 62 LYS A CB 20 ATOM 44641 C CG . LYS A 1 62 ? 2.569 10.438 13.514 1.00 0.00 ? ? ? ? ? 62 LYS A CG 20 ATOM 44642 C CD . LYS A 1 62 ? 3.694 11.312 12.955 1.00 0.00 ? ? ? ? ? 62 LYS A CD 20 ATOM 44643 C CE . LYS A 1 62 ? 3.180 12.214 11.831 1.00 0.00 ? ? ? ? ? 62 LYS A CE 20 ATOM 44644 N NZ . LYS A 1 62 ? 3.659 13.601 12.020 1.00 0.00 ? ? ? ? ? 62 LYS A NZ 20 ATOM 44645 H H . LYS A 1 62 ? 1.574 6.779 13.052 1.00 0.00 ? ? ? ? ? 62 LYS A H 20 ATOM 44646 H HA . LYS A 1 62 ? 0.260 9.278 13.718 1.00 0.00 ? ? ? ? ? 62 LYS A HA 20 ATOM 44647 H HB2 . LYS A 1 62 ? 2.623 9.068 11.848 1.00 0.00 ? ? ? ? ? 62 LYS A 1HB 20 ATOM 44648 H HB3 . LYS A 1 62 ? 1.428 10.339 11.686 1.00 0.00 ? ? ? ? ? 62 LYS A 2HB 20 ATOM 44649 H HG2 . LYS A 1 62 ? 1.837 11.063 14.025 1.00 0.00 ? ? ? ? ? 62 LYS A 1HG 20 ATOM 44650 H HG3 . LYS A 1 62 ? 2.973 9.749 14.255 1.00 0.00 ? ? ? ? ? 62 LYS A 2HG 20 ATOM 44651 H HD2 . LYS A 1 62 ? 4.114 11.924 13.753 1.00 0.00 ? ? ? ? ? 62 LYS A 1HD 20 ATOM 44652 H HD3 . LYS A 1 62 ? 4.499 10.680 12.580 1.00 0.00 ? ? ? ? ? 62 LYS A 2HD 20 ATOM 44653 H HE2 . LYS A 1 62 ? 3.521 11.834 10.868 1.00 0.00 ? ? ? ? ? 62 LYS A 1HE 20 ATOM 44654 H HE3 . LYS A 1 62 ? 2.091 12.198 11.813 1.00 0.00 ? ? ? ? ? 62 LYS A 2HE 20 ATOM 44655 H HZ1 . LYS A 1 62 ? 4.514 13.591 12.537 1.00 0.00 ? ? ? ? ? 62 LYS A 1HZ 20 ATOM 44656 H HZ2 . LYS A 1 62 ? 3.814 14.025 11.128 1.00 0.00 ? ? ? ? ? 62 LYS A 2HZ 20 ATOM 44657 H HZ3 . LYS A 1 62 ? 2.971 14.125 12.523 1.00 0.00 ? ? ? ? ? 62 LYS A 3HZ 20 ATOM 44658 N N . TYR A 1 63 ? 0.261 7.213 11.162 1.00 0.00 ? ? ? ? ? 63 TYR A N 20 ATOM 44659 C CA . TYR A 1 63 ? -0.574 6.631 10.125 1.00 0.00 ? ? ? ? ? 63 TYR A CA 20 ATOM 44660 C C . TYR A 1 63 ? -1.189 5.311 10.592 1.00 0.00 ? ? ? ? ? 63 TYR A C 20 ATOM 44661 O O . TYR A 1 63 ? -0.498 4.466 11.159 1.00 0.00 ? ? ? ? ? 63 TYR A O 20 ATOM 44662 C CB . TYR A 1 63 ? 0.355 6.357 8.940 1.00 0.00 ? ? ? ? ? 63 TYR A CB 20 ATOM 44663 C CG . TYR A 1 63 ? 1.053 7.604 8.395 1.00 0.00 ? ? ? ? ? 63 TYR A CG 20 ATOM 44664 C CD1 . TYR A 1 63 ? 2.372 7.853 8.716 1.00 0.00 ? ? ? ? ? 63 TYR A CD1 20 ATOM 44665 C CD2 . TYR A 1 63 ? 0.364 8.480 7.581 1.00 0.00 ? ? ? ? ? 63 TYR A CD2 20 ATOM 44666 C CE1 . TYR A 1 63 ? 3.029 9.027 8.202 1.00 0.00 ? ? ? ? ? 63 TYR A CE1 20 ATOM 44667 C CE2 . TYR A 1 63 ? 1.021 9.654 7.067 1.00 0.00 ? ? ? ? ? 63 TYR A CE2 20 ATOM 44668 C CZ . TYR A 1 63 ? 2.321 9.869 7.403 1.00 0.00 ? ? ? ? ? 63 TYR A CZ 20 ATOM 44669 O OH . TYR A 1 63 ? 2.942 10.978 6.918 1.00 0.00 ? ? ? ? ? 63 TYR A OH 20 ATOM 44670 H H . TYR A 1 63 ? 1.170 6.805 11.250 1.00 0.00 ? ? ? ? ? 63 TYR A H 20 ATOM 44671 H HA . TYR A 1 63 ? -1.374 7.337 9.902 1.00 0.00 ? ? ? ? ? 63 TYR A HA 20 ATOM 44672 H HB2 . TYR A 1 63 ? 1.111 5.633 9.245 1.00 0.00 ? ? ? ? ? 63 TYR A 1HB 20 ATOM 44673 H HB3 . TYR A 1 63 ? -0.222 5.896 8.139 1.00 0.00 ? ? ? ? ? 63 TYR A 2HB 20 ATOM 44674 H HD1 . TYR A 1 63 ? 2.916 7.161 9.359 1.00 0.00 ? ? ? ? ? 63 TYR A HD1 20 ATOM 44675 H HD2 . TYR A 1 63 ? -0.678 8.284 7.327 1.00 0.00 ? ? ? ? ? 63 TYR A HD2 20 ATOM 44676 H HE1 . TYR A 1 63 ? 4.070 9.235 8.449 1.00 0.00 ? ? ? ? ? 63 TYR A HE1 20 ATOM 44677 H HE2 . TYR A 1 63 ? 0.489 10.354 6.424 1.00 0.00 ? ? ? ? ? 63 TYR A HE2 20 ATOM 44678 H HH . TYR A 1 63 ? 3.826 11.100 7.370 1.00 0.00 ? ? ? ? ? 63 TYR A HH 20 ATOM 44679 N N . ARG A 1 64 ? -2.482 5.174 10.337 1.00 0.00 ? ? ? ? ? 64 ARG A N 20 ATOM 44680 C CA . ARG A 1 64 ? -3.198 3.971 10.725 1.00 0.00 ? ? ? ? ? 64 ARG A CA 20 ATOM 44681 C C . ARG A 1 64 ? -3.142 2.935 9.600 1.00 0.00 ? ? ? ? ? 64 ARG A C 20 ATOM 44682 O O . ARG A 1 64 ? -3.878 3.037 8.620 1.00 0.00 ? ? ? ? ? 64 ARG A O 20 ATOM 44683 C CB . ARG A 1 64 ? -4.660 4.281 11.051 1.00 0.00 ? ? ? ? ? 64 ARG A CB 20 ATOM 44684 C CG . ARG A 1 64 ? -5.355 3.064 11.664 1.00 0.00 ? ? ? ? ? 64 ARG A CG 20 ATOM 44685 C CD . ARG A 1 64 ? -6.024 3.425 12.992 1.00 0.00 ? ? ? ? ? 64 ARG A CD 20 ATOM 44686 N NE . ARG A 1 64 ? -7.330 2.740 13.105 1.00 0.00 ? ? ? ? ? 64 ARG A NE 20 ATOM 44687 C CZ . ARG A 1 64 ? -8.376 2.978 12.301 1.00 0.00 ? ? ? ? ? 64 ARG A CZ 20 ATOM 44688 N NH1 . ARG A 1 64 ? -8.274 3.887 11.322 1.00 0.00 ? ? ? ? ? 64 ARG A NH1 20 ATOM 44689 N NH2 . ARG A 1 64 ? -9.523 2.308 12.477 1.00 0.00 ? ? ? ? ? 64 ARG A NH2 20 ATOM 44690 H H . ARG A 1 64 ? -3.037 5.866 9.876 1.00 0.00 ? ? ? ? ? 64 ARG A H 20 ATOM 44691 H HA . ARG A 1 64 ? -2.680 3.613 11.614 1.00 0.00 ? ? ? ? ? 64 ARG A HA 20 ATOM 44692 H HB2 . ARG A 1 64 ? -4.712 5.121 11.743 1.00 0.00 ? ? ? ? ? 64 ARG A 1HB 20 ATOM 44693 H HB3 . ARG A 1 64 ? -5.183 4.584 10.144 1.00 0.00 ? ? ? ? ? 64 ARG A 2HB 20 ATOM 44694 H HG2 . ARG A 1 64 ? -6.102 2.679 10.970 1.00 0.00 ? ? ? ? ? 64 ARG A 1HG 20 ATOM 44695 H HG3 . ARG A 1 64 ? -4.628 2.268 11.824 1.00 0.00 ? ? ? ? ? 64 ARG A 2HG 20 ATOM 44696 H HD2 . ARG A 1 64 ? -5.380 3.138 13.823 1.00 0.00 ? ? ? ? ? 64 ARG A 1HD 20 ATOM 44697 H HD3 . ARG A 1 64 ? -6.164 4.505 13.056 1.00 0.00 ? ? ? ? ? 64 ARG A 2HD 20 ATOM 44698 H HE . ARG A 1 64 ? -7.440 2.055 13.825 1.00 0.00 ? ? ? ? ? 64 ARG A HE 20 ATOM 44699 H HH11 . ARG A 1 64 ? -7.418 4.388 11.191 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH1 20 ATOM 44700 H HH12 . ARG A 1 64 ? -9.054 4.066 10.722 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH1 20 ATOM 44701 H HH21 . ARG A 1 64 ? -9.599 1.630 13.208 1.00 0.00 ? ? ? ? ? 64 ARG A 1HH2 20 ATOM 44702 H HH22 . ARG A 1 64 ? -10.303 2.487 11.877 1.00 0.00 ? ? ? ? ? 64 ARG A 2HH2 20 ATOM 44703 N N . VAL A 1 65 ? -2.263 1.960 9.780 1.00 0.00 ? ? ? ? ? 65 VAL A N 20 ATOM 44704 C CA . VAL A 1 65 ? -2.101 0.906 8.793 1.00 0.00 ? ? ? ? ? 65 VAL A CA 20 ATOM 44705 C C . VAL A 1 65 ? -2.595 -0.417 9.381 1.00 0.00 ? ? ? ? ? 65 VAL A C 20 ATOM 44706 O O . VAL A 1 65 ? -2.020 -0.926 10.342 1.00 0.00 ? ? ? ? ? 65 VAL A O 20 ATOM 44707 C CB . VAL A 1 65 ? -0.646 0.847 8.324 1.00 0.00 ? ? ? ? ? 65 VAL A CB 20 ATOM 44708 C CG1 . VAL A 1 65 ? 0.051 2.194 8.525 1.00 0.00 ? ? ? ? ? 65 VAL A CG1 20 ATOM 44709 C CG2 . VAL A 1 65 ? 0.114 -0.275 9.036 1.00 0.00 ? ? ? ? ? 65 VAL A CG2 20 ATOM 44710 H H . VAL A 1 65 ? -1.668 1.884 10.580 1.00 0.00 ? ? ? ? ? 65 VAL A H 20 ATOM 44711 H HA . VAL A 1 65 ? -2.722 1.162 7.934 1.00 0.00 ? ? ? ? ? 65 VAL A HA 20 ATOM 44712 H HB . VAL A 1 65 ? -0.646 0.626 7.257 1.00 0.00 ? ? ? ? ? 65 VAL A HB 20 ATOM 44713 H HG11 . VAL A 1 65 ? -0.602 2.995 8.179 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG1 20 ATOM 44714 H HG12 . VAL A 1 65 ? 0.269 2.336 9.584 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG1 20 ATOM 44715 H HG13 . VAL A 1 65 ? 0.980 2.211 7.957 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG1 20 ATOM 44716 H HG21 . VAL A 1 65 ? 1.168 -0.229 8.764 1.00 0.00 ? ? ? ? ? 65 VAL A 1HG2 20 ATOM 44717 H HG22 . VAL A 1 65 ? 0.012 -0.155 10.115 1.00 0.00 ? ? ? ? ? 65 VAL A 2HG2 20 ATOM 44718 H HG23 . VAL A 1 65 ? -0.297 -1.239 8.737 1.00 0.00 ? ? ? ? ? 65 VAL A 3HG2 20 ATOM 44719 N N . LYS A 1 66 ? -3.654 -0.937 8.778 1.00 0.00 ? ? ? ? ? 66 LYS A N 20 ATOM 44720 C CA . LYS A 1 66 ? -4.231 -2.192 9.230 1.00 0.00 ? ? ? ? ? 66 LYS A CA 20 ATOM 44721 C C . LYS A 1 66 ? -4.863 -2.916 8.040 1.00 0.00 ? ? ? ? ? 66 LYS A C 20 ATOM 44722 O O . LYS A 1 66 ? -5.697 -2.349 7.336 1.00 0.00 ? ? ? ? ? 66 LYS A O 20 ATOM 44723 C CB . LYS A 1 66 ? -5.202 -1.949 10.388 1.00 0.00 ? ? ? ? ? 66 LYS A CB 20 ATOM 44724 C CG . LYS A 1 66 ? -6.053 -3.191 10.659 1.00 0.00 ? ? ? ? ? 66 LYS A CG 20 ATOM 44725 C CD . LYS A 1 66 ? -7.415 -3.083 9.971 1.00 0.00 ? ? ? ? ? 66 LYS A CD 20 ATOM 44726 C CE . LYS A 1 66 ? -8.291 -2.029 10.649 1.00 0.00 ? ? ? ? ? 66 LYS A CE 20 ATOM 44727 N NZ . LYS A 1 66 ? -9.601 -2.606 11.025 1.00 0.00 ? ? ? ? ? 66 LYS A NZ 20 ATOM 44728 H H . LYS A 1 66 ? -4.115 -0.517 7.997 1.00 0.00 ? ? ? ? ? 66 LYS A H 20 ATOM 44729 H HA . LYS A 1 66 ? -3.417 -2.806 9.616 1.00 0.00 ? ? ? ? ? 66 LYS A HA 20 ATOM 44730 H HB2 . LYS A 1 66 ? -4.644 -1.682 11.286 1.00 0.00 ? ? ? ? ? 66 LYS A 1HB 20 ATOM 44731 H HB3 . LYS A 1 66 ? -5.849 -1.104 10.153 1.00 0.00 ? ? ? ? ? 66 LYS A 2HB 20 ATOM 44732 H HG2 . LYS A 1 66 ? -5.531 -4.079 10.304 1.00 0.00 ? ? ? ? ? 66 LYS A 1HG 20 ATOM 44733 H HG3 . LYS A 1 66 ? -6.193 -3.312 11.733 1.00 0.00 ? ? ? ? ? 66 LYS A 2HG 20 ATOM 44734 H HD2 . LYS A 1 66 ? -7.276 -2.825 8.921 1.00 0.00 ? ? ? ? ? 66 LYS A 1HD 20 ATOM 44735 H HD3 . LYS A 1 66 ? -7.917 -4.050 9.997 1.00 0.00 ? ? ? ? ? 66 LYS A 2HD 20 ATOM 44736 H HE2 . LYS A 1 66 ? -7.788 -1.646 11.537 1.00 0.00 ? ? ? ? ? 66 LYS A 1HE 20 ATOM 44737 H HE3 . LYS A 1 66 ? -8.439 -1.183 9.978 1.00 0.00 ? ? ? ? ? 66 LYS A 2HE 20 ATOM 44738 H HZ1 . LYS A 1 66 ? -10.207 -1.878 11.345 1.00 0.00 ? ? ? ? ? 66 LYS A 1HZ 20 ATOM 44739 H HZ2 . LYS A 1 66 ? -10.008 -3.054 10.229 1.00 0.00 ? ? ? ? ? 66 LYS A 2HZ 20 ATOM 44740 H HZ3 . LYS A 1 66 ? -9.472 -3.277 11.755 1.00 0.00 ? ? ? ? ? 66 LYS A 3HZ 20 ATOM 44741 N N . PRO A 1 67 ? -4.429 -4.190 7.846 1.00 0.00 ? ? ? ? ? 67 PRO A N 20 ATOM 44742 C CA . PRO A 1 67 ? -3.438 -4.785 8.726 1.00 0.00 ? ? ? ? ? 67 PRO A CA 20 ATOM 44743 C C . PRO A 1 67 ? -2.042 -4.230 8.436 1.00 0.00 ? ? ? ? ? 67 PRO A C 20 ATOM 44744 O O . PRO A 1 67 ? -1.786 -3.727 7.343 1.00 0.00 ? ? ? ? ? 67 PRO A O 20 ATOM 44745 C CB . PRO A 1 67 ? -3.544 -6.282 8.483 1.00 0.00 ? ? ? ? ? 67 PRO A CB 20 ATOM 44746 C CG . PRO A 1 67 ? -4.256 -6.438 7.149 1.00 0.00 ? ? ? ? ? 67 PRO A CG 20 ATOM 44747 C CD . PRO A 1 67 ? -4.869 -5.095 6.788 1.00 0.00 ? ? ? ? ? 67 PRO A CD 20 ATOM 44748 H HA . PRO A 1 67 ? -3.633 -4.550 9.678 1.00 0.00 ? ? ? ? ? 67 PRO A HA 20 ATOM 44749 H HB2 . PRO A 1 67 ? -2.557 -6.744 8.455 1.00 0.00 ? ? ? ? ? 67 PRO A 1HB 20 ATOM 44750 H HB3 . PRO A 1 67 ? -4.102 -6.769 9.283 1.00 0.00 ? ? ? ? ? 67 PRO A 2HB 20 ATOM 44751 H HG2 . PRO A 1 67 ? -3.555 -6.758 6.377 1.00 0.00 ? ? ? ? ? 67 PRO A 1HG 20 ATOM 44752 H HG3 . PRO A 1 67 ? -5.028 -7.205 7.216 1.00 0.00 ? ? ? ? ? 67 PRO A 2HG 20 ATOM 44753 H HD2 . PRO A 1 67 ? -4.530 -4.755 5.810 1.00 0.00 ? ? ? ? ? 67 PRO A 1HD 20 ATOM 44754 H HD3 . PRO A 1 67 ? -5.957 -5.155 6.745 1.00 0.00 ? ? ? ? ? 67 PRO A 2HD 20 ATOM 44755 N N . SER A 1 68 ? -1.177 -4.339 9.434 1.00 0.00 ? ? ? ? ? 68 SER A N 20 ATOM 44756 C CA . SER A 1 68 ? 0.185 -3.853 9.299 1.00 0.00 ? ? ? ? ? 68 SER A CA 20 ATOM 44757 C C . SER A 1 68 ? 1.164 -5.029 9.315 1.00 0.00 ? ? ? ? ? 68 SER A C 20 ATOM 44758 O O . SER A 1 68 ? 2.345 -4.863 9.017 1.00 0.00 ? ? ? ? ? 68 SER A O 20 ATOM 44759 C CB . SER A 1 68 ? 0.529 -2.861 10.412 1.00 0.00 ? ? ? ? ? 68 SER A CB 20 ATOM 44760 O OG . SER A 1 68 ? 0.719 -3.511 11.666 1.00 0.00 ? ? ? ? ? 68 SER A OG 20 ATOM 44761 H H . SER A 1 68 ? -1.395 -4.749 10.319 1.00 0.00 ? ? ? ? ? 68 SER A H 20 ATOM 44762 H HA . SER A 1 68 ? 0.216 -3.343 8.336 1.00 0.00 ? ? ? ? ? 68 SER A HA 20 ATOM 44763 H HB2 . SER A 1 68 ? 1.435 -2.317 10.145 1.00 0.00 ? ? ? ? ? 68 SER A 1HB 20 ATOM 44764 H HB3 . SER A 1 68 ? -0.270 -2.126 10.502 1.00 0.00 ? ? ? ? ? 68 SER A 2HB 20 ATOM 44765 H HG . SER A 1 68 ? 0.869 -2.831 12.384 1.00 0.00 ? ? ? ? ? 68 SER A HG 20 ATOM 44766 N N . ASN A 1 69 ? 0.635 -6.192 9.667 1.00 0.00 ? ? ? ? ? 69 ASN A N 20 ATOM 44767 C CA . ASN A 1 69 ? 1.447 -7.396 9.725 1.00 0.00 ? ? ? ? ? 69 ASN A CA 20 ATOM 44768 C C . ASN A 1 69 ? 0.543 -8.623 9.595 1.00 0.00 ? ? ? ? ? 69 ASN A C 20 ATOM 44769 O O . ASN A 1 69 ? 0.129 -9.203 10.598 1.00 0.00 ? ? ? ? ? 69 ASN A O 20 ATOM 44770 C CB . ASN A 1 69 ? 2.189 -7.495 11.060 1.00 0.00 ? ? ? ? ? 69 ASN A CB 20 ATOM 44771 C CG . ASN A 1 69 ? 2.692 -8.919 11.303 1.00 0.00 ? ? ? ? ? 69 ASN A CG 20 ATOM 44772 O OD1 . ASN A 1 69 ? 3.091 -9.628 10.395 1.00 0.00 ? ? ? ? ? 69 ASN A OD1 20 ATOM 44773 N ND2 . ASN A 1 69 ? 2.649 -9.297 12.578 1.00 0.00 ? ? ? ? ? 69 ASN A ND2 20 ATOM 44774 H H . ASN A 1 69 ? -0.327 -6.320 9.908 1.00 0.00 ? ? ? ? ? 69 ASN A H 20 ATOM 44775 H HA . ASN A 1 69 ? 2.151 -7.307 8.898 1.00 0.00 ? ? ? ? ? 69 ASN A HA 20 ATOM 44776 H HB2 . ASN A 1 69 ? 3.031 -6.803 11.064 1.00 0.00 ? ? ? ? ? 69 ASN A 1HB 20 ATOM 44777 H HB3 . ASN A 1 69 ? 1.527 -7.195 11.872 1.00 0.00 ? ? ? ? ? 69 ASN A 2HB 20 ATOM 44778 H HD21 . ASN A 1 69 ? 2.310 -8.666 13.275 1.00 0.00 ? ? ? ? ? 69 ASN A 1HD2 20 ATOM 44779 H HD22 . ASN A 1 69 ? 2.957 -10.212 12.839 1.00 0.00 ? ? ? ? ? 69 ASN A 2HD2 20 ATOM 44780 N N . SER A 1 70 ? 0.262 -8.983 8.352 1.00 0.00 ? ? ? ? ? 70 SER A N 20 ATOM 44781 C CA . SER A 1 70 ? -0.586 -10.130 8.077 1.00 0.00 ? ? ? ? ? 70 SER A CA 20 ATOM 44782 C C . SER A 1 70 ? -0.055 -10.895 6.863 1.00 0.00 ? ? ? ? ? 70 SER A C 20 ATOM 44783 O O . SER A 1 70 ? 1.091 -10.706 6.458 1.00 0.00 ? ? ? ? ? 70 SER A O 20 ATOM 44784 C CB . SER A 1 70 ? -2.035 -9.701 7.843 1.00 0.00 ? ? ? ? ? 70 SER A CB 20 ATOM 44785 O OG . SER A 1 70 ? -2.954 -10.488 8.595 1.00 0.00 ? ? ? ? ? 70 SER A OG 20 ATOM 44786 H H . SER A 1 70 ? 0.603 -8.506 7.541 1.00 0.00 ? ? ? ? ? 70 SER A H 20 ATOM 44787 H HA . SER A 1 70 ? -0.532 -10.750 8.973 1.00 0.00 ? ? ? ? ? 70 SER A HA 20 ATOM 44788 H HB2 . SER A 1 70 ? -2.151 -8.651 8.113 1.00 0.00 ? ? ? ? ? 70 SER A 1HB 20 ATOM 44789 H HB3 . SER A 1 70 ? -2.271 -9.784 6.782 1.00 0.00 ? ? ? ? ? 70 SER A 2HB 20 ATOM 44790 H HG . SER A 1 70 ? -3.852 -10.481 8.154 1.00 0.00 ? ? ? ? ? 70 SER A HG 20 ATOM 44791 N N . SER A 1 71 ? -0.914 -11.742 6.316 1.00 0.00 ? ? ? ? ? 71 SER A N 20 ATOM 44792 C CA . SER A 1 71 ? -0.546 -12.536 5.156 1.00 0.00 ? ? ? ? ? 71 SER A CA 20 ATOM 44793 C C . SER A 1 71 ? -1.705 -12.572 4.157 1.00 0.00 ? ? ? ? ? 71 SER A C 20 ATOM 44794 O O . SER A 1 71 ? -2.810 -12.129 4.467 1.00 0.00 ? ? ? ? ? 71 SER A O 20 ATOM 44795 C CB . SER A 1 71 ? -0.153 -13.957 5.563 1.00 0.00 ? ? ? ? ? 71 SER A CB 20 ATOM 44796 O OG . SER A 1 71 ? -0.107 -14.840 4.445 1.00 0.00 ? ? ? ? ? 71 SER A OG 20 ATOM 44797 H H . SER A 1 71 ? -1.845 -11.890 6.651 1.00 0.00 ? ? ? ? ? 71 SER A H 20 ATOM 44798 H HA . SER A 1 71 ? 0.317 -12.031 4.722 1.00 0.00 ? ? ? ? ? 71 SER A HA 20 ATOM 44799 H HB2 . SER A 1 71 ? 0.822 -13.938 6.051 1.00 0.00 ? ? ? ? ? 71 SER A 1HB 20 ATOM 44800 H HB3 . SER A 1 71 ? -0.868 -14.336 6.294 1.00 0.00 ? ? ? ? ? 71 SER A 2HB 20 ATOM 44801 H HG . SER A 1 71 ? 0.639 -14.576 3.832 1.00 0.00 ? ? ? ? ? 71 SER A HG 20 ATOM 44802 N N . CYS A 1 72 ? -1.413 -13.102 2.978 1.00 0.00 ? ? ? ? ? 72 CYS A N 20 ATOM 44803 C CA . CYS A 1 72 ? -2.416 -13.201 1.933 1.00 0.00 ? ? ? ? ? 72 CYS A CA 20 ATOM 44804 C C . CYS A 1 72 ? -2.241 -14.545 1.224 1.00 0.00 ? ? ? ? ? 72 CYS A C 20 ATOM 44805 O O . CYS A 1 72 ? -1.192 -14.811 0.639 1.00 0.00 ? ? ? ? ? 72 CYS A O 20 ATOM 44806 C CB . CYS A 1 72 ? -2.333 -12.026 0.956 1.00 0.00 ? ? ? ? ? 72 CYS A CB 20 ATOM 44807 S SG . CYS A 1 72 ? -3.550 -12.246 -0.393 1.00 0.00 ? ? ? ? ? 72 CYS A SG 20 ATOM 44808 H H . CYS A 1 72 ? -0.511 -13.459 2.734 1.00 0.00 ? ? ? ? ? 72 CYS A H 20 ATOM 44809 H HA . CYS A 1 72 ? -3.387 -13.146 2.424 1.00 0.00 ? ? ? ? ? 72 CYS A HA 20 ATOM 44810 H HB2 . CYS A 1 72 ? -2.525 -11.091 1.482 1.00 0.00 ? ? ? ? ? 72 CYS A 1HB 20 ATOM 44811 H HB3 . CYS A 1 72 ? -1.327 -11.958 0.541 1.00 0.00 ? ? ? ? ? 72 CYS A 2HB 20 ATOM 44812 H HG . CYS A 1 72 ? -2.922 -13.259 -0.983 1.00 0.00 ? ? ? ? ? 72 CYS A HG 20 ATOM 44813 N N . ASP A 1 73 ? -3.284 -15.358 1.300 1.00 0.00 ? ? ? ? ? 73 ASP A N 20 ATOM 44814 C CA . ASP A 1 73 ? -3.259 -16.669 0.674 1.00 0.00 ? ? ? ? ? 73 ASP A CA 20 ATOM 44815 C C . ASP A 1 73 ? -2.907 -16.515 -0.807 1.00 0.00 ? ? ? ? ? 73 ASP A C 20 ATOM 44816 O O . ASP A 1 73 ? -2.976 -15.415 -1.354 1.00 0.00 ? ? ? ? ? 73 ASP A O 20 ATOM 44817 C CB . ASP A 1 73 ? -4.626 -17.351 0.767 1.00 0.00 ? ? ? ? ? 73 ASP A CB 20 ATOM 44818 C CG . ASP A 1 73 ? -4.848 -18.185 2.030 1.00 0.00 ? ? ? ? ? 73 ASP A CG 20 ATOM 44819 O OD1 . ASP A 1 73 ? -4.640 -17.621 3.126 1.00 0.00 ? ? ? ? ? 73 ASP A OD1 20 ATOM 44820 O OD2 . ASP A 1 73 ? -5.220 -19.367 1.871 1.00 0.00 ? ? ? ? ? 73 ASP A OD2 20 ATOM 44821 H H . ASP A 1 73 ? -4.134 -15.135 1.778 1.00 0.00 ? ? ? ? ? 73 ASP A H 20 ATOM 44822 H HA . ASP A 1 73 ? -2.508 -17.235 1.224 1.00 0.00 ? ? ? ? ? 73 ASP A HA 20 ATOM 44823 H HB2 . ASP A 1 73 ? -5.401 -16.586 0.714 1.00 0.00 ? ? ? ? ? 73 ASP A 1HB 20 ATOM 44824 H HB3 . ASP A 1 73 ? -4.754 -17.995 -0.103 1.00 0.00 ? ? ? ? ? 73 ASP A 2HB 20 ATOM 44825 N N . PRO A 1 74 ? -2.529 -17.663 -1.431 1.00 0.00 ? ? ? ? ? 74 PRO A N 20 ATOM 44826 C CA . PRO A 1 74 ? -2.167 -17.666 -2.838 1.00 0.00 ? ? ? ? ? 74 PRO A CA 20 ATOM 44827 C C . PRO A 1 74 ? -3.409 -17.553 -3.724 1.00 0.00 ? ? ? ? ? 74 PRO A C 20 ATOM 44828 O O . PRO A 1 74 ? -4.419 -18.207 -3.470 1.00 0.00 ? ? ? ? ? 74 PRO A O 20 ATOM 44829 C CB . PRO A 1 74 ? -1.405 -18.965 -3.045 1.00 0.00 ? ? ? ? ? 74 PRO A CB 20 ATOM 44830 C CG . PRO A 1 74 ? -1.769 -19.854 -1.867 1.00 0.00 ? ? ? ? ? 74 PRO A CG 20 ATOM 44831 C CD . PRO A 1 74 ? -2.437 -18.983 -0.815 1.00 0.00 ? ? ? ? ? 74 PRO A CD 20 ATOM 44832 H HA . PRO A 1 74 ? -1.604 -16.868 -3.053 1.00 0.00 ? ? ? ? ? 74 PRO A HA 20 ATOM 44833 H HB2 . PRO A 1 74 ? -1.683 -19.434 -3.989 1.00 0.00 ? ? ? ? ? 74 PRO A 1HB 20 ATOM 44834 H HB3 . PRO A 1 74 ? -0.330 -18.786 -3.083 1.00 0.00 ? ? ? ? ? 74 PRO A 2HB 20 ATOM 44835 H HG2 . PRO A 1 74 ? -2.440 -20.652 -2.184 1.00 0.00 ? ? ? ? ? 74 PRO A 1HG 20 ATOM 44836 H HG3 . PRO A 1 74 ? -0.877 -20.330 -1.459 1.00 0.00 ? ? ? ? ? 74 PRO A 2HG 20 ATOM 44837 H HD2 . PRO A 1 74 ? -3.422 -19.367 -0.551 1.00 0.00 ? ? ? ? ? 74 PRO A 1HD 20 ATOM 44838 H HD3 . PRO A 1 74 ? -1.850 -18.952 0.103 1.00 0.00 ? ? ? ? ? 74 PRO A 2HD 20 ATOM 44839 N N . GLY A 1 75 ? -3.293 -16.719 -4.747 1.00 0.00 ? ? ? ? ? 75 GLY A N 20 ATOM 44840 C CA . GLY A 1 75 ? -4.394 -16.512 -5.672 1.00 0.00 ? ? ? ? ? 75 GLY A CA 20 ATOM 44841 C C . GLY A 1 75 ? -5.472 -15.622 -5.051 1.00 0.00 ? ? ? ? ? 75 GLY A C 20 ATOM 44842 O O . GLY A 1 75 ? -6.632 -15.670 -5.458 1.00 0.00 ? ? ? ? ? 75 GLY A O 20 ATOM 44843 H H . GLY A 1 75 ? -2.468 -16.190 -4.947 1.00 0.00 ? ? ? ? ? 75 GLY A H 20 ATOM 44844 H HA2 . GLY A 1 75 ? -4.022 -16.053 -6.589 1.00 0.00 ? ? ? ? ? 75 GLY A 1HA 20 ATOM 44845 H HA3 . GLY A 1 75 ? -4.826 -17.473 -5.950 1.00 0.00 ? ? ? ? ? 75 GLY A 2HA 20 ATOM 44846 N N . ALA A 1 76 ? -5.051 -14.830 -4.076 1.00 0.00 ? ? ? ? ? 76 ALA A N 20 ATOM 44847 C CA . ALA A 1 76 ? -5.967 -13.931 -3.395 1.00 0.00 ? ? ? ? ? 76 ALA A CA 20 ATOM 44848 C C . ALA A 1 76 ? -5.279 -12.583 -3.171 1.00 0.00 ? ? ? ? ? 76 ALA A C 20 ATOM 44849 O O . ALA A 1 76 ? -4.129 -12.395 -3.567 1.00 0.00 ? ? ? ? ? 76 ALA A O 20 ATOM 44850 C CB . ALA A 1 76 ? -6.433 -14.571 -2.086 1.00 0.00 ? ? ? ? ? 76 ALA A CB 20 ATOM 44851 H H . ALA A 1 76 ? -4.106 -14.797 -3.751 1.00 0.00 ? ? ? ? ? 76 ALA A H 20 ATOM 44852 H HA . ALA A 1 76 ? -6.832 -13.785 -4.042 1.00 0.00 ? ? ? ? ? 76 ALA A HA 20 ATOM 44853 H HB1 . ALA A 1 76 ? -5.632 -14.516 -1.349 1.00 0.00 ? ? ? ? ? 76 ALA A 1HB 20 ATOM 44854 H HB2 . ALA A 1 76 ? -7.308 -14.039 -1.712 1.00 0.00 ? ? ? ? ? 76 ALA A 2HB 20 ATOM 44855 H HB3 . ALA A 1 76 ? -6.691 -15.615 -2.264 1.00 0.00 ? ? ? ? ? 76 ALA A 3HB 20 ATOM 44856 N N . SER A 1 77 ? -6.011 -11.678 -2.537 1.00 0.00 ? ? ? ? ? 77 SER A N 20 ATOM 44857 C CA . SER A 1 77 ? -5.485 -10.353 -2.256 1.00 0.00 ? ? ? ? ? 77 SER A CA 20 ATOM 44858 C C . SER A 1 77 ? -6.023 -9.851 -0.914 1.00 0.00 ? ? ? ? ? 77 SER A C 20 ATOM 44859 O O . SER A 1 77 ? -7.171 -10.118 -0.562 1.00 0.00 ? ? ? ? ? 77 SER A O 20 ATOM 44860 C CB . SER A 1 77 ? -5.843 -9.370 -3.373 1.00 0.00 ? ? ? ? ? 77 SER A CB 20 ATOM 44861 O OG . SER A 1 77 ? -7.181 -9.547 -3.830 1.00 0.00 ? ? ? ? ? 77 SER A OG 20 ATOM 44862 H H . SER A 1 77 ? -6.945 -11.839 -2.218 1.00 0.00 ? ? ? ? ? 77 SER A H 20 ATOM 44863 H HA . SER A 1 77 ? -4.403 -10.475 -2.213 1.00 0.00 ? ? ? ? ? 77 SER A HA 20 ATOM 44864 H HB2 . SER A 1 77 ? -5.715 -8.350 -3.012 1.00 0.00 ? ? ? ? ? 77 SER A 1HB 20 ATOM 44865 H HB3 . SER A 1 77 ? -5.154 -9.503 -4.207 1.00 0.00 ? ? ? ? ? 77 SER A 2HB 20 ATOM 44866 H HG . SER A 1 77 ? -7.670 -10.173 -3.224 1.00 0.00 ? ? ? ? ? 77 SER A HG 20 ATOM 44867 N N . ILE A 1 78 ? -5.167 -9.132 -0.202 1.00 0.00 ? ? ? ? ? 78 ILE A N 20 ATOM 44868 C CA . ILE A 1 78 ? -5.542 -8.590 1.093 1.00 0.00 ? ? ? ? ? 78 ILE A CA 20 ATOM 44869 C C . ILE A 1 78 ? -5.790 -7.086 0.959 1.00 0.00 ? ? ? ? ? 78 ILE A C 20 ATOM 44870 O O . ILE A 1 78 ? -5.415 -6.478 -0.043 1.00 0.00 ? ? ? ? ? 78 ILE A O 20 ATOM 44871 C CB . ILE A 1 78 ? -4.493 -8.948 2.147 1.00 0.00 ? ? ? ? ? 78 ILE A CB 20 ATOM 44872 C CG1 . ILE A 1 78 ? -5.076 -8.845 3.558 1.00 0.00 ? ? ? ? ? 78 ILE A CG1 20 ATOM 44873 C CG2 . ILE A 1 78 ? -3.235 -8.093 1.983 1.00 0.00 ? ? ? ? ? 78 ILE A CG2 20 ATOM 44874 C CD1 . ILE A 1 78 ? -4.692 -10.063 4.401 1.00 0.00 ? ? ? ? ? 78 ILE A CD1 20 ATOM 44875 H H . ILE A 1 78 ? -4.235 -8.919 -0.496 1.00 0.00 ? ? ? ? ? 78 ILE A H 20 ATOM 44876 H HA . ILE A 1 78 ? -6.475 -9.069 1.390 1.00 0.00 ? ? ? ? ? 78 ILE A HA 20 ATOM 44877 H HB . ILE A 1 78 ? -4.198 -9.987 1.996 1.00 0.00 ? ? ? ? ? 78 ILE A HB 20 ATOM 44878 H HG12 . ILE A 1 78 ? -4.715 -7.936 4.039 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG1 20 ATOM 44879 H HG13 . ILE A 1 78 ? -6.162 -8.766 3.501 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG1 20 ATOM 44880 H HG21 . ILE A 1 78 ? -2.399 -8.728 1.693 1.00 0.00 ? ? ? ? ? 78 ILE A 1HG2 20 ATOM 44881 H HG22 . ILE A 1 78 ? -3.405 -7.342 1.212 1.00 0.00 ? ? ? ? ? 78 ILE A 2HG2 20 ATOM 44882 H HG23 . ILE A 1 78 ? -3.006 -7.599 2.927 1.00 0.00 ? ? ? ? ? 78 ILE A 3HG2 20 ATOM 44883 H HD11 . ILE A 1 78 ? -3.832 -9.817 5.023 1.00 0.00 ? ? ? ? ? 78 ILE A 1HD1 20 ATOM 44884 H HD12 . ILE A 1 78 ? -5.531 -10.345 5.036 1.00 0.00 ? ? ? ? ? 78 ILE A 2HD1 20 ATOM 44885 H HD13 . ILE A 1 78 ? -4.438 -10.894 3.743 1.00 0.00 ? ? ? ? ? 78 ILE A 3HD1 20 ATOM 44886 N N . ASP A 1 79 ? -6.420 -6.529 1.982 1.00 0.00 ? ? ? ? ? 79 ASP A N 20 ATOM 44887 C CA . ASP A 1 79 ? -6.723 -5.108 1.991 1.00 0.00 ? ? ? ? ? 79 ASP A CA 20 ATOM 44888 C C . ASP A 1 79 ? -5.976 -4.439 3.148 1.00 0.00 ? ? ? ? ? 79 ASP A C 20 ATOM 44889 O O . ASP A 1 79 ? -6.133 -4.833 4.302 1.00 0.00 ? ? ? ? ? 79 ASP A O 20 ATOM 44890 C CB . ASP A 1 79 ? -8.220 -4.865 2.192 1.00 0.00 ? ? ? ? ? 79 ASP A CB 20 ATOM 44891 C CG . ASP A 1 79 ? -8.800 -5.435 3.488 1.00 0.00 ? ? ? ? ? 79 ASP A CG 20 ATOM 44892 O OD1 . ASP A 1 79 ? -8.597 -6.648 3.715 1.00 0.00 ? ? ? ? ? 79 ASP A OD1 20 ATOM 44893 O OD2 . ASP A 1 79 ? -9.433 -4.646 4.222 1.00 0.00 ? ? ? ? ? 79 ASP A OD2 20 ATOM 44894 H H . ASP A 1 79 ? -6.722 -7.031 2.793 1.00 0.00 ? ? ? ? ? 79 ASP A H 20 ATOM 44895 H HA . ASP A 1 79 ? -6.400 -4.740 1.018 1.00 0.00 ? ? ? ? ? 79 ASP A HA 20 ATOM 44896 H HB2 . ASP A 1 79 ? -8.404 -3.791 2.171 1.00 0.00 ? ? ? ? ? 79 ASP A 1HB 20 ATOM 44897 H HB3 . ASP A 1 79 ? -8.759 -5.297 1.349 1.00 0.00 ? ? ? ? ? 79 ASP A 2HB 20 ATOM 44898 N N . ILE A 1 80 ? -5.181 -3.440 2.797 1.00 0.00 ? ? ? ? ? 80 ILE A N 20 ATOM 44899 C CA . ILE A 1 80 ? -4.410 -2.713 3.791 1.00 0.00 ? ? ? ? ? 80 ILE A CA 20 ATOM 44900 C C . ILE A 1 80 ? -4.803 -1.235 3.754 1.00 0.00 ? ? ? ? ? 80 ILE A C 20 ATOM 44901 O O . ILE A 1 80 ? -4.432 -0.512 2.831 1.00 0.00 ? ? ? ? ? 80 ILE A O 20 ATOM 44902 C CB . ILE A 1 80 ? -2.912 -2.956 3.590 1.00 0.00 ? ? ? ? ? 80 ILE A CB 20 ATOM 44903 C CG1 . ILE A 1 80 ? -2.649 -4.380 3.096 1.00 0.00 ? ? ? ? ? 80 ILE A CG1 20 ATOM 44904 C CG2 . ILE A 1 80 ? -2.129 -2.637 4.865 1.00 0.00 ? ? ? ? ? 80 ILE A CG2 20 ATOM 44905 C CD1 . ILE A 1 80 ? -2.865 -5.398 4.218 1.00 0.00 ? ? ? ? ? 80 ILE A CD1 20 ATOM 44906 H H . ILE A 1 80 ? -5.059 -3.126 1.855 1.00 0.00 ? ? ? ? ? 80 ILE A H 20 ATOM 44907 H HA . ILE A 1 80 ? -4.673 -3.117 4.768 1.00 0.00 ? ? ? ? ? 80 ILE A HA 20 ATOM 44908 H HB . ILE A 1 80 ? -2.557 -2.276 2.816 1.00 0.00 ? ? ? ? ? 80 ILE A HB 20 ATOM 44909 H HG12 . ILE A 1 80 ? -3.312 -4.607 2.261 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG1 20 ATOM 44910 H HG13 . ILE A 1 80 ? -1.628 -4.456 2.722 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG1 20 ATOM 44911 H HG21 . ILE A 1 80 ? -1.372 -3.405 5.028 1.00 0.00 ? ? ? ? ? 80 ILE A 1HG2 20 ATOM 44912 H HG22 . ILE A 1 80 ? -1.646 -1.666 4.762 1.00 0.00 ? ? ? ? ? 80 ILE A 2HG2 20 ATOM 44913 H HG23 . ILE A 1 80 ? -2.812 -2.614 5.715 1.00 0.00 ? ? ? ? ? 80 ILE A 3HG2 20 ATOM 44914 H HD11 . ILE A 1 80 ? -2.649 -4.931 5.179 1.00 0.00 ? ? ? ? ? 80 ILE A 1HD1 20 ATOM 44915 H HD12 . ILE A 1 80 ? -3.900 -5.739 4.205 1.00 0.00 ? ? ? ? ? 80 ILE A 2HD1 20 ATOM 44916 H HD13 . ILE A 1 80 ? -2.200 -6.248 4.069 1.00 0.00 ? ? ? ? ? 80 ILE A 3HD1 20 ATOM 44917 N N . ILE A 1 81 ? -5.550 -0.829 4.771 1.00 0.00 ? ? ? ? ? 81 ILE A N 20 ATOM 44918 C CA . ILE A 1 81 ? -5.998 0.550 4.867 1.00 0.00 ? ? ? ? ? 81 ILE A CA 20 ATOM 44919 C C . ILE A 1 81 ? -4.874 1.407 5.452 1.00 0.00 ? ? ? ? ? 81 ILE A C 20 ATOM 44920 O O . ILE A 1 81 ? -4.079 0.928 6.259 1.00 0.00 ? ? ? ? ? 81 ILE A O 20 ATOM 44921 C CB . ILE A 1 81 ? -7.309 0.634 5.652 1.00 0.00 ? ? ? ? ? 81 ILE A CB 20 ATOM 44922 C CG1 . ILE A 1 81 ? -8.489 0.164 4.800 1.00 0.00 ? ? ? ? ? 81 ILE A CG1 20 ATOM 44923 C CG2 . ILE A 1 81 ? -7.527 2.044 6.205 1.00 0.00 ? ? ? ? ? 81 ILE A CG2 20 ATOM 44924 C CD1 . ILE A 1 81 ? -8.616 -1.361 4.833 1.00 0.00 ? ? ? ? ? 81 ILE A CD1 20 ATOM 44925 H H . ILE A 1 81 ? -5.848 -1.423 5.518 1.00 0.00 ? ? ? ? ? 81 ILE A H 20 ATOM 44926 H HA . ILE A 1 81 ? -6.206 0.897 3.855 1.00 0.00 ? ? ? ? ? 81 ILE A HA 20 ATOM 44927 H HB . ILE A 1 81 ? -7.239 -0.040 6.506 1.00 0.00 ? ? ? ? ? 81 ILE A HB 20 ATOM 44928 H HG12 . ILE A 1 81 ? -9.410 0.617 5.167 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG1 20 ATOM 44929 H HG13 . ILE A 1 81 ? -8.357 0.499 3.772 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG1 20 ATOM 44930 H HG21 . ILE A 1 81 ? -8.503 2.098 6.687 1.00 0.00 ? ? ? ? ? 81 ILE A 1HG2 20 ATOM 44931 H HG22 . ILE A 1 81 ? -6.749 2.272 6.934 1.00 0.00 ? ? ? ? ? 81 ILE A 2HG2 20 ATOM 44932 H HG23 . ILE A 1 81 ? -7.483 2.765 5.389 1.00 0.00 ? ? ? ? ? 81 ILE A 3HG2 20 ATOM 44933 H HD11 . ILE A 1 81 ? -7.730 -1.789 5.300 1.00 0.00 ? ? ? ? ? 81 ILE A 1HD1 20 ATOM 44934 H HD12 . ILE A 1 81 ? -9.500 -1.640 5.406 1.00 0.00 ? ? ? ? ? 81 ILE A 2HD1 20 ATOM 44935 H HD13 . ILE A 1 81 ? -8.709 -1.740 3.815 1.00 0.00 ? ? ? ? ? 81 ILE A 3HD1 20 ATOM 44936 N N . VAL A 1 82 ? -4.845 2.660 5.023 1.00 0.00 ? ? ? ? ? 82 VAL A N 20 ATOM 44937 C CA . VAL A 1 82 ? -3.831 3.589 5.495 1.00 0.00 ? ? ? ? ? 82 VAL A CA 20 ATOM 44938 C C . VAL A 1 82 ? -4.469 4.961 5.722 1.00 0.00 ? ? ? ? ? 82 VAL A C 20 ATOM 44939 O O . VAL A 1 82 ? -4.624 5.740 4.783 1.00 0.00 ? ? ? ? ? 82 VAL A O 20 ATOM 44940 C CB . VAL A 1 82 ? -2.660 3.629 4.512 1.00 0.00 ? ? ? ? ? 82 VAL A CB 20 ATOM 44941 C CG1 . VAL A 1 82 ? -1.588 4.617 4.976 1.00 0.00 ? ? ? ? ? 82 VAL A CG1 20 ATOM 44942 C CG2 . VAL A 1 82 ? -2.068 2.233 4.307 1.00 0.00 ? ? ? ? ? 82 VAL A CG2 20 ATOM 44943 H H . VAL A 1 82 ? -5.495 3.043 4.367 1.00 0.00 ? ? ? ? ? 82 VAL A H 20 ATOM 44944 H HA . VAL A 1 82 ? -3.459 3.213 6.448 1.00 0.00 ? ? ? ? ? 82 VAL A HA 20 ATOM 44945 H HB . VAL A 1 82 ? -3.041 3.975 3.551 1.00 0.00 ? ? ? ? ? 82 VAL A HB 20 ATOM 44946 H HG11 . VAL A 1 82 ? -0.904 4.824 4.153 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG1 20 ATOM 44947 H HG12 . VAL A 1 82 ? -2.063 5.544 5.297 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG1 20 ATOM 44948 H HG13 . VAL A 1 82 ? -1.033 4.185 5.809 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG1 20 ATOM 44949 H HG21 . VAL A 1 82 ? -2.829 1.573 3.891 1.00 0.00 ? ? ? ? ? 82 VAL A 1HG2 20 ATOM 44950 H HG22 . VAL A 1 82 ? -1.224 2.294 3.620 1.00 0.00 ? ? ? ? ? 82 VAL A 2HG2 20 ATOM 44951 H HG23 . VAL A 1 82 ? -1.729 1.838 5.265 1.00 0.00 ? ? ? ? ? 82 VAL A 3HG2 20 ATOM 44952 N N . SER A 1 83 ? -4.822 5.215 6.973 1.00 0.00 ? ? ? ? ? 83 SER A N 20 ATOM 44953 C CA . SER A 1 83 ? -5.439 6.479 7.335 1.00 0.00 ? ? ? ? ? 83 SER A CA 20 ATOM 44954 C C . SER A 1 83 ? -4.517 7.263 8.271 1.00 0.00 ? ? ? ? ? 83 SER A C 20 ATOM 44955 O O . SER A 1 83 ? -4.199 6.801 9.366 1.00 0.00 ? ? ? ? ? 83 SER A O 20 ATOM 44956 C CB . SER A 1 83 ? -6.802 6.258 7.995 1.00 0.00 ? ? ? ? ? 83 SER A CB 20 ATOM 44957 O OG . SER A 1 83 ? -6.823 6.718 9.343 1.00 0.00 ? ? ? ? ? 83 SER A OG 20 ATOM 44958 H H . SER A 1 83 ? -4.692 4.576 7.731 1.00 0.00 ? ? ? ? ? 83 SER A H 20 ATOM 44959 H HA . SER A 1 83 ? -5.574 7.014 6.395 1.00 0.00 ? ? ? ? ? 83 SER A HA 20 ATOM 44960 H HB2 . SER A 1 83 ? -7.570 6.778 7.423 1.00 0.00 ? ? ? ? ? 83 SER A 1HB 20 ATOM 44961 H HB3 . SER A 1 83 ? -7.049 5.197 7.970 1.00 0.00 ? ? ? ? ? 83 SER A 2HB 20 ATOM 44962 H HG . SER A 1 83 ? -7.735 6.593 9.734 1.00 0.00 ? ? ? ? ? 83 SER A HG 20 ATOM 44963 N N . PRO A 1 84 ? -4.103 8.467 7.794 1.00 0.00 ? ? ? ? ? 84 PRO A N 20 ATOM 44964 C CA . PRO A 1 84 ? -3.223 9.320 8.576 1.00 0.00 ? ? ? ? ? 84 PRO A CA 20 ATOM 44965 C C . PRO A 1 84 ? -3.987 9.996 9.717 1.00 0.00 ? ? ? ? ? 84 PRO A C 20 ATOM 44966 O O . PRO A 1 84 ? -5.198 10.192 9.627 1.00 0.00 ? ? ? ? ? 84 PRO A O 20 ATOM 44967 C CB . PRO A 1 84 ? -2.647 10.311 7.578 1.00 0.00 ? ? ? ? ? 84 PRO A CB 20 ATOM 44968 C CG . PRO A 1 84 ? -3.572 10.275 6.373 1.00 0.00 ? ? ? ? ? 84 PRO A CG 20 ATOM 44969 C CD . PRO A 1 84 ? -4.459 9.047 6.502 1.00 0.00 ? ? ? ? ? 84 PRO A CD 20 ATOM 44970 H HA . PRO A 1 84 ? -2.508 8.774 9.012 1.00 0.00 ? ? ? ? ? 84 PRO A HA 20 ATOM 44971 H HB2 . PRO A 1 84 ? -2.600 11.313 8.005 1.00 0.00 ? ? ? ? ? 84 PRO A 1HB 20 ATOM 44972 H HB3 . PRO A 1 84 ? -1.630 10.036 7.298 1.00 0.00 ? ? ? ? ? 84 PRO A 2HB 20 ATOM 44973 H HG2 . PRO A 1 84 ? -4.177 11.180 6.329 1.00 0.00 ? ? ? ? ? 84 PRO A 1HG 20 ATOM 44974 H HG3 . PRO A 1 84 ? -2.994 10.233 5.449 1.00 0.00 ? ? ? ? ? 84 PRO A 2HG 20 ATOM 44975 H HD2 . PRO A 1 84 ? -5.515 9.316 6.467 1.00 0.00 ? ? ? ? ? 84 PRO A 1HD 20 ATOM 44976 H HD3 . PRO A 1 84 ? -4.282 8.343 5.690 1.00 0.00 ? ? ? ? ? 84 PRO A 2HD 20 ATOM 44977 N N . HIS A 1 85 ? -3.247 10.332 10.763 1.00 0.00 ? ? ? ? ? 85 HIS A N 20 ATOM 44978 C CA . HIS A 1 85 ? -3.839 10.982 11.920 1.00 0.00 ? ? ? ? ? 85 HIS A CA 20 ATOM 44979 C C . HIS A 1 85 ? -4.598 12.233 11.474 1.00 0.00 ? ? ? ? ? 85 HIS A C 20 ATOM 44980 O O . HIS A 1 85 ? -3.988 13.231 11.094 1.00 0.00 ? ? ? ? ? 85 HIS A O 20 ATOM 44981 C CB . HIS A 1 85 ? -2.776 11.280 12.979 1.00 0.00 ? ? ? ? ? 85 HIS A CB 20 ATOM 44982 C CG . HIS A 1 85 ? -3.070 10.675 14.331 1.00 0.00 ? ? ? ? ? 85 HIS A CG 20 ATOM 44983 N ND1 . HIS A 1 85 ? -4.277 10.851 14.985 1.00 0.00 ? ? ? ? ? 85 HIS A ND1 20 ATOM 44984 C CD2 . HIS A 1 85 ? -2.302 9.894 15.144 1.00 0.00 ? ? ? ? ? 85 HIS A CD2 20 ATOM 44985 C CE1 . HIS A 1 85 ? -4.226 10.202 16.139 1.00 0.00 ? ? ? ? ? 85 HIS A CE1 20 ATOM 44986 N NE2 . HIS A 1 85 ? -3.001 9.610 16.236 1.00 0.00 ? ? ? ? ? 85 HIS A NE2 20 ATOM 44987 H H . HIS A 1 85 ? -2.263 10.169 10.828 1.00 0.00 ? ? ? ? ? 85 HIS A H 20 ATOM 44988 H HA . HIS A 1 85 ? -4.547 10.272 12.349 1.00 0.00 ? ? ? ? ? 85 HIS A HA 20 ATOM 44989 H HB2 . HIS A 1 85 ? -1.814 10.908 12.628 1.00 0.00 ? ? ? ? ? 85 HIS A 1HB 20 ATOM 44990 H HB3 . HIS A 1 85 ? -2.680 12.360 13.089 1.00 0.00 ? ? ? ? ? 85 HIS A 2HB 20 ATOM 44991 H HD1 . HIS A 1 85 ? -5.055 11.379 14.645 1.00 0.00 ? ? ? ? ? 85 HIS A HD1 20 ATOM 44992 H HD2 . HIS A 1 85 ? -1.286 9.560 14.933 1.00 0.00 ? ? ? ? ? 85 HIS A HD2 20 ATOM 44993 H HE1 . HIS A 1 85 ? -5.023 10.150 16.881 1.00 0.00 ? ? ? ? ? 85 HIS A HE1 20 ATOM 44994 N N . GLY A 1 86 ? -5.918 12.139 11.535 1.00 0.00 ? ? ? ? ? 86 GLY A N 20 ATOM 44995 C CA . GLY A 1 86 ? -6.767 13.251 11.141 1.00 0.00 ? ? ? ? ? 86 GLY A CA 20 ATOM 44996 C C . GLY A 1 86 ? -6.174 14.583 11.602 1.00 0.00 ? ? ? ? ? 86 GLY A C 20 ATOM 44997 O O . GLY A 1 86 ? -6.272 15.588 10.899 1.00 0.00 ? ? ? ? ? 86 GLY A O 20 ATOM 44998 H H . GLY A 1 86 ? -6.407 11.323 11.845 1.00 0.00 ? ? ? ? ? 86 GLY A H 20 ATOM 44999 H HA2 . GLY A 1 86 ? -6.886 13.257 10.058 1.00 0.00 ? ? ? ? ? 86 GLY A 1HA 20 ATOM 45000 H HA3 . GLY A 1 86 ? -7.761 13.123 11.570 1.00 0.00 ? ? ? ? ? 86 GLY A 2HA 20 ATOM 45001 N N . GLY A 1 87 ? -5.570 14.550 12.781 1.00 0.00 ? ? ? ? ? 87 GLY A N 20 ATOM 45002 C CA . GLY A 1 87 ? -4.961 15.742 13.345 1.00 0.00 ? ? ? ? ? 87 GLY A CA 20 ATOM 45003 C C . GLY A 1 87 ? -3.868 16.288 12.422 1.00 0.00 ? ? ? ? ? 87 GLY A C 20 ATOM 45004 O O . GLY A 1 87 ? -3.807 17.490 12.170 1.00 0.00 ? ? ? ? ? 87 GLY A O 20 ATOM 45005 H H . GLY A 1 87 ? -5.494 13.729 13.347 1.00 0.00 ? ? ? ? ? 87 GLY A H 20 ATOM 45006 H HA2 . GLY A 1 87 ? -5.723 16.505 13.502 1.00 0.00 ? ? ? ? ? 87 GLY A 1HA 20 ATOM 45007 H HA3 . GLY A 1 87 ? -4.535 15.511 14.321 1.00 0.00 ? ? ? ? ? 87 GLY A 2HA 20 ATOM 45008 N N . LEU A 1 88 ? -3.033 15.377 11.945 1.00 0.00 ? ? ? ? ? 88 LEU A N 20 ATOM 45009 C CA . LEU A 1 88 ? -1.946 15.751 11.056 1.00 0.00 ? ? ? ? ? 88 LEU A CA 20 ATOM 45010 C C . LEU A 1 88 ? -2.272 15.286 9.635 1.00 0.00 ? ? ? ? ? 88 LEU A C 20 ATOM 45011 O O . LEU A 1 88 ? -3.389 14.850 9.362 1.00 0.00 ? ? ? ? ? 88 LEU A O 20 ATOM 45012 C CB . LEU A 1 88 ? -0.613 15.221 11.586 1.00 0.00 ? ? ? ? ? 88 LEU A CB 20 ATOM 45013 C CG . LEU A 1 88 ? -0.500 13.700 11.716 1.00 0.00 ? ? ? ? ? 88 LEU A CG 20 ATOM 45014 C CD1 . LEU A 1 88 ? 0.234 13.101 10.514 1.00 0.00 ? ? ? ? ? 88 LEU A CD1 20 ATOM 45015 C CD2 . LEU A 1 88 ? 0.156 13.310 13.042 1.00 0.00 ? ? ? ? ? 88 LEU A CD2 20 ATOM 45016 H H . LEU A 1 88 ? -3.090 14.401 12.155 1.00 0.00 ? ? ? ? ? 88 LEU A H 20 ATOM 45017 H HA . LEU A 1 88 ? -1.883 16.840 11.057 1.00 0.00 ? ? ? ? ? 88 LEU A HA 20 ATOM 45018 H HB2 . LEU A 1 88 ? 0.182 15.570 10.928 1.00 0.00 ? ? ? ? ? 88 LEU A 1HB 20 ATOM 45019 H HB3 . LEU A 1 88 ? -0.433 15.663 12.566 1.00 0.00 ? ? ? ? ? 88 LEU A 2HB 20 ATOM 45020 H HG . LEU A 1 88 ? -1.506 13.282 11.719 1.00 0.00 ? ? ? ? ? 88 LEU A HG 20 ATOM 45021 H HD11 . LEU A 1 88 ? 1.266 13.452 10.507 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD1 20 ATOM 45022 H HD12 . LEU A 1 88 ? 0.221 12.013 10.586 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD1 20 ATOM 45023 H HD13 . LEU A 1 88 ? -0.261 13.411 9.594 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD1 20 ATOM 45024 H HD21 . LEU A 1 88 ? -0.454 13.671 13.869 1.00 0.00 ? ? ? ? ? 88 LEU A 1HD2 20 ATOM 45025 H HD22 . LEU A 1 88 ? 0.241 12.225 13.099 1.00 0.00 ? ? ? ? ? 88 LEU A 2HD2 20 ATOM 45026 H HD23 . LEU A 1 88 ? 1.149 13.755 13.100 1.00 0.00 ? ? ? ? ? 88 LEU A 3HD2 20 ATOM 45027 N N . THR A 1 89 ? -1.276 15.396 8.768 1.00 0.00 ? ? ? ? ? 89 THR A N 20 ATOM 45028 C CA . THR A 1 89 ? -1.442 14.992 7.382 1.00 0.00 ? ? ? ? ? 89 THR A CA 20 ATOM 45029 C C . THR A 1 89 ? -0.209 14.225 6.899 1.00 0.00 ? ? ? ? ? 89 THR A C 20 ATOM 45030 O O . THR A 1 89 ? 0.800 14.161 7.599 1.00 0.00 ? ? ? ? ? 89 THR A O 20 ATOM 45031 C CB . THR A 1 89 ? -1.741 16.245 6.557 1.00 0.00 ? ? ? ? ? 89 THR A CB 20 ATOM 45032 O OG1 . THR A 1 89 ? -1.304 15.908 5.243 1.00 0.00 ? ? ? ? ? 89 THR A OG1 20 ATOM 45033 C CG2 . THR A 1 89 ? -0.857 17.430 6.951 1.00 0.00 ? ? ? ? ? 89 THR A CG2 20 ATOM 45034 H H . THR A 1 89 ? -0.370 15.752 8.999 1.00 0.00 ? ? ? ? ? 89 THR A H 20 ATOM 45035 H HA . THR A 1 89 ? -2.288 14.306 7.323 1.00 0.00 ? ? ? ? ? 89 THR A HA 20 ATOM 45036 H HB . THR A 1 89 ? -2.797 16.508 6.619 1.00 0.00 ? ? ? ? ? 89 THR A HB 20 ATOM 45037 H HG1 . THR A 1 89 ? -1.788 16.466 4.569 1.00 0.00 ? ? ? ? ? 89 THR A HG1 20 ATOM 45038 H HG21 . THR A 1 89 ? -1.191 18.323 6.423 1.00 0.00 ? ? ? ? ? 89 THR A 1HG2 20 ATOM 45039 H HG22 . THR A 1 89 ? -0.929 17.595 8.026 1.00 0.00 ? ? ? ? ? 89 THR A 2HG2 20 ATOM 45040 H HG23 . THR A 1 89 ? 0.178 17.216 6.684 1.00 0.00 ? ? ? ? ? 89 THR A 3HG2 20 ATOM 45041 N N . VAL A 1 90 ? -0.332 13.664 5.705 1.00 0.00 ? ? ? ? ? 90 VAL A N 20 ATOM 45042 C CA . VAL A 1 90 ? 0.760 12.905 5.119 1.00 0.00 ? ? ? ? ? 90 VAL A CA 20 ATOM 45043 C C . VAL A 1 90 ? 1.824 13.872 4.595 1.00 0.00 ? ? ? ? ? 90 VAL A C 20 ATOM 45044 O O . VAL A 1 90 ? 2.861 13.445 4.090 1.00 0.00 ? ? ? ? ? 90 VAL A O 20 ATOM 45045 C CB . VAL A 1 90 ? 0.223 11.964 4.039 1.00 0.00 ? ? ? ? ? 90 VAL A CB 20 ATOM 45046 C CG1 . VAL A 1 90 ? -0.962 11.149 4.562 1.00 0.00 ? ? ? ? ? 90 VAL A CG1 20 ATOM 45047 C CG2 . VAL A 1 90 ? -0.159 12.740 2.777 1.00 0.00 ? ? ? ? ? 90 VAL A CG2 20 ATOM 45048 H H . VAL A 1 90 ? -1.156 13.722 5.141 1.00 0.00 ? ? ? ? ? 90 VAL A H 20 ATOM 45049 H HA . VAL A 1 90 ? 1.199 12.296 5.909 1.00 0.00 ? ? ? ? ? 90 VAL A HA 20 ATOM 45050 H HB . VAL A 1 90 ? 1.019 11.267 3.775 1.00 0.00 ? ? ? ? ? 90 VAL A HB 20 ATOM 45051 H HG11 . VAL A 1 90 ? -1.871 11.460 4.048 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG1 20 ATOM 45052 H HG12 . VAL A 1 90 ? -0.784 10.090 4.377 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG1 20 ATOM 45053 H HG13 . VAL A 1 90 ? -1.074 11.317 5.633 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG1 20 ATOM 45054 H HG21 . VAL A 1 90 ? -0.288 12.044 1.947 1.00 0.00 ? ? ? ? ? 90 VAL A 1HG2 20 ATOM 45055 H HG22 . VAL A 1 90 ? -1.093 13.276 2.949 1.00 0.00 ? ? ? ? ? 90 VAL A 2HG2 20 ATOM 45056 H HG23 . VAL A 1 90 ? 0.629 13.452 2.535 1.00 0.00 ? ? ? ? ? 90 VAL A 3HG2 20 ATOM 45057 N N . SER A 1 91 ? 1.530 15.156 4.731 1.00 0.00 ? ? ? ? ? 91 SER A N 20 ATOM 45058 C CA . SER A 1 91 ? 2.448 16.187 4.278 1.00 0.00 ? ? ? ? ? 91 SER A CA 20 ATOM 45059 C C . SER A 1 91 ? 2.835 15.938 2.818 1.00 0.00 ? ? ? ? ? 91 SER A C 20 ATOM 45060 O O . SER A 1 91 ? 2.181 16.439 1.905 1.00 0.00 ? ? ? ? ? 91 SER A O 20 ATOM 45061 C CB . SER A 1 91 ? 3.698 16.237 5.157 1.00 0.00 ? ? ? ? ? 91 SER A CB 20 ATOM 45062 O OG . SER A 1 91 ? 3.583 17.206 6.195 1.00 0.00 ? ? ? ? ? 91 SER A OG 20 ATOM 45063 H H . SER A 1 91 ? 0.683 15.496 5.142 1.00 0.00 ? ? ? ? ? 91 SER A H 20 ATOM 45064 H HA . SER A 1 91 ? 1.900 17.124 4.373 1.00 0.00 ? ? ? ? ? 91 SER A HA 20 ATOM 45065 H HB2 . SER A 1 91 ? 3.872 15.254 5.597 1.00 0.00 ? ? ? ? ? 91 SER A 1HB 20 ATOM 45066 H HB3 . SER A 1 91 ? 4.567 16.467 4.540 1.00 0.00 ? ? ? ? ? 91 SER A 2HB 20 ATOM 45067 H HG . SER A 1 91 ? 2.858 17.858 5.975 1.00 0.00 ? ? ? ? ? 91 SER A HG 20 ATOM 45068 N N . ALA A 1 92 ? 3.896 15.164 2.645 1.00 0.00 ? ? ? ? ? 92 ALA A N 20 ATOM 45069 C CA . ALA A 1 92 ? 4.378 14.842 1.312 1.00 0.00 ? ? ? ? ? 92 ALA A CA 20 ATOM 45070 C C . ALA A 1 92 ? 5.642 13.988 1.424 1.00 0.00 ? ? ? ? ? 92 ALA A C 20 ATOM 45071 O O . ALA A 1 92 ? 5.821 13.035 0.667 1.00 0.00 ? ? ? ? ? 92 ALA A O 20 ATOM 45072 C CB . ALA A 1 92 ? 4.614 16.134 0.529 1.00 0.00 ? ? ? ? ? 92 ALA A CB 20 ATOM 45073 H H . ALA A 1 92 ? 4.422 14.760 3.393 1.00 0.00 ? ? ? ? ? 92 ALA A H 20 ATOM 45074 H HA . ALA A 1 92 ? 3.602 14.264 0.810 1.00 0.00 ? ? ? ? ? 92 ALA A HA 20 ATOM 45075 H HB1 . ALA A 1 92 ? 4.882 16.934 1.220 1.00 0.00 ? ? ? ? ? 92 ALA A 1HB 20 ATOM 45076 H HB2 . ALA A 1 92 ? 5.425 15.984 -0.184 1.00 0.00 ? ? ? ? ? 92 ALA A 2HB 20 ATOM 45077 H HB3 . ALA A 1 92 ? 3.705 16.406 -0.007 1.00 0.00 ? ? ? ? ? 92 ALA A 3HB 20 ATOM 45078 N N . GLN A 1 93 ? 6.486 14.360 2.375 1.00 0.00 ? ? ? ? ? 93 GLN A N 20 ATOM 45079 C CA . GLN A 1 93 ? 7.729 13.640 2.596 1.00 0.00 ? ? ? ? ? 93 GLN A CA 20 ATOM 45080 C C . GLN A 1 93 ? 7.442 12.239 3.140 1.00 0.00 ? ? ? ? ? 93 GLN A C 20 ATOM 45081 O O . GLN A 1 93 ? 8.221 11.312 2.922 1.00 0.00 ? ? ? ? ? 93 GLN A O 20 ATOM 45082 C CB . GLN A 1 93 ? 8.652 14.415 3.538 1.00 0.00 ? ? ? ? ? 93 GLN A CB 20 ATOM 45083 C CG . GLN A 1 93 ? 7.938 14.755 4.848 1.00 0.00 ? ? ? ? ? 93 GLN A CG 20 ATOM 45084 C CD . GLN A 1 93 ? 8.941 15.158 5.931 1.00 0.00 ? ? ? ? ? 93 GLN A CD 20 ATOM 45085 O OE1 . GLN A 1 93 ? 9.886 15.894 5.695 1.00 0.00 ? ? ? ? ? 93 GLN A OE1 20 ATOM 45086 N NE2 . GLN A 1 93 ? 8.685 14.637 7.127 1.00 0.00 ? ? ? ? ? 93 GLN A NE2 20 ATOM 45087 H H . GLN A 1 93 ? 6.333 15.136 2.987 1.00 0.00 ? ? ? ? ? 93 GLN A H 20 ATOM 45088 H HA . GLN A 1 93 ? 8.200 13.567 1.616 1.00 0.00 ? ? ? ? ? 93 GLN A HA 20 ATOM 45089 H HB2 . GLN A 1 93 ? 9.543 13.824 3.749 1.00 0.00 ? ? ? ? ? 93 GLN A 1HB 20 ATOM 45090 H HB3 . GLN A 1 93 ? 8.985 15.332 3.053 1.00 0.00 ? ? ? ? ? 93 GLN A 2HB 20 ATOM 45091 H HG2 . GLN A 1 93 ? 7.231 15.568 4.681 1.00 0.00 ? ? ? ? ? 93 GLN A 1HG 20 ATOM 45092 H HG3 . GLN A 1 93 ? 7.360 13.894 5.185 1.00 0.00 ? ? ? ? ? 93 GLN A 2HG 20 ATOM 45093 H HE21 . GLN A 1 93 ? 7.893 14.040 7.253 1.00 0.00 ? ? ? ? ? 93 GLN A 1HE2 20 ATOM 45094 H HE22 . GLN A 1 93 ? 9.284 14.842 7.901 1.00 0.00 ? ? ? ? ? 93 GLN A 2HE2 20 ATOM 45095 N N . ASP A 1 94 ? 6.320 12.128 3.838 1.00 0.00 ? ? ? ? ? 94 ASP A N 20 ATOM 45096 C CA . ASP A 1 94 ? 5.920 10.856 4.414 1.00 0.00 ? ? ? ? ? 94 ASP A CA 20 ATOM 45097 C C . ASP A 1 94 ? 6.195 9.736 3.409 1.00 0.00 ? ? ? ? ? 94 ASP A C 20 ATOM 45098 O O . ASP A 1 94 ? 6.054 9.932 2.202 1.00 0.00 ? ? ? ? ? 94 ASP A O 20 ATOM 45099 C CB . ASP A 1 94 ? 4.425 10.844 4.739 1.00 0.00 ? ? ? ? ? 94 ASP A CB 20 ATOM 45100 C CG . ASP A 1 94 ? 3.501 10.739 3.524 1.00 0.00 ? ? ? ? ? 94 ASP A CG 20 ATOM 45101 O OD1 . ASP A 1 94 ? 3.654 11.587 2.619 1.00 0.00 ? ? ? ? ? 94 ASP A OD1 20 ATOM 45102 O OD2 . ASP A 1 94 ? 2.662 9.812 3.529 1.00 0.00 ? ? ? ? ? 94 ASP A OD2 20 ATOM 45103 H H . ASP A 1 94 ? 5.692 12.887 4.010 1.00 0.00 ? ? ? ? ? 94 ASP A H 20 ATOM 45104 H HA . ASP A 1 94 ? 6.513 10.755 5.323 1.00 0.00 ? ? ? ? ? 94 ASP A HA 20 ATOM 45105 H HB2 . ASP A 1 94 ? 4.220 10.008 5.406 1.00 0.00 ? ? ? ? ? 94 ASP A 1HB 20 ATOM 45106 H HB3 . ASP A 1 94 ? 4.180 11.755 5.285 1.00 0.00 ? ? ? ? ? 94 ASP A 2HB 20 ATOM 45107 N N . ARG A 1 95 ? 6.581 8.587 3.942 1.00 0.00 ? ? ? ? ? 95 ARG A N 20 ATOM 45108 C CA . ARG A 1 95 ? 6.876 7.436 3.106 1.00 0.00 ? ? ? ? ? 95 ARG A CA 20 ATOM 45109 C C . ARG A 1 95 ? 6.352 6.156 3.761 1.00 0.00 ? ? ? ? ? 95 ARG A C 20 ATOM 45110 O O . ARG A 1 95 ? 6.370 6.027 4.984 1.00 0.00 ? ? ? ? ? 95 ARG A O 20 ATOM 45111 C CB . ARG A 1 95 ? 8.382 7.299 2.870 1.00 0.00 ? ? ? ? ? 95 ARG A CB 20 ATOM 45112 C CG . ARG A 1 95 ? 8.842 8.206 1.727 1.00 0.00 ? ? ? ? ? 95 ARG A CG 20 ATOM 45113 C CD . ARG A 1 95 ? 8.517 7.584 0.368 1.00 0.00 ? ? ? ? ? 95 ARG A CD 20 ATOM 45114 N NE . ARG A 1 95 ? 9.590 6.646 -0.029 1.00 0.00 ? ? ? ? ? 95 ARG A NE 20 ATOM 45115 C CZ . ARG A 1 95 ? 10.742 7.021 -0.602 1.00 0.00 ? ? ? ? ? 95 ARG A CZ 20 ATOM 45116 N NH1 . ARG A 1 95 ? 10.977 8.317 -0.848 1.00 0.00 ? ? ? ? ? 95 ARG A NH1 20 ATOM 45117 N NH2 . ARG A 1 95 ? 11.659 6.100 -0.929 1.00 0.00 ? ? ? ? ? 95 ARG A NH2 20 ATOM 45118 H H . ARG A 1 95 ? 6.693 8.436 4.924 1.00 0.00 ? ? ? ? ? 95 ARG A H 20 ATOM 45119 H HA . ARG A 1 95 ? 6.362 7.635 2.166 1.00 0.00 ? ? ? ? ? 95 ARG A HA 20 ATOM 45120 H HB2 . ARG A 1 95 ? 8.922 7.553 3.781 1.00 0.00 ? ? ? ? ? 95 ARG A 1HB 20 ATOM 45121 H HB3 . ARG A 1 95 ? 8.624 6.262 2.635 1.00 0.00 ? ? ? ? ? 95 ARG A 2HB 20 ATOM 45122 H HG2 . ARG A 1 95 ? 8.356 9.178 1.812 1.00 0.00 ? ? ? ? ? 95 ARG A 1HG 20 ATOM 45123 H HG3 . ARG A 1 95 ? 9.916 8.379 1.805 1.00 0.00 ? ? ? ? ? 95 ARG A 2HG 20 ATOM 45124 H HD2 . ARG A 1 95 ? 7.563 7.059 0.418 1.00 0.00 ? ? ? ? ? 95 ARG A 1HD 20 ATOM 45125 H HD3 . ARG A 1 95 ? 8.411 8.367 -0.383 1.00 0.00 ? ? ? ? ? 95 ARG A 2HD 20 ATOM 45126 H HE . ARG A 1 95 ? 9.447 5.671 0.140 1.00 0.00 ? ? ? ? ? 95 ARG A HE 20 ATOM 45127 H HH11 . ARG A 1 95 ? 10.293 9.005 -0.605 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH1 20 ATOM 45128 H HH12 . ARG A 1 95 ? 11.837 8.597 -1.276 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH1 20 ATOM 45129 H HH21 . ARG A 1 95 ? 11.484 5.133 -0.745 1.00 0.00 ? ? ? ? ? 95 ARG A 1HH2 20 ATOM 45130 H HH22 . ARG A 1 95 ? 12.519 6.380 -1.356 1.00 0.00 ? ? ? ? ? 95 ARG A 2HH2 20 ATOM 45131 N N . PHE A 1 96 ? 5.895 5.242 2.917 1.00 0.00 ? ? ? ? ? 96 PHE A N 20 ATOM 45132 C CA . PHE A 1 96 ? 5.366 3.977 3.398 1.00 0.00 ? ? ? ? ? 96 PHE A CA 20 ATOM 45133 C C . PHE A 1 96 ? 6.170 2.800 2.843 1.00 0.00 ? ? ? ? ? 96 PHE A C 20 ATOM 45134 O O . PHE A 1 96 ? 6.782 2.907 1.781 1.00 0.00 ? ? ? ? ? 96 PHE A O 20 ATOM 45135 C CB . PHE A 1 96 ? 3.924 3.876 2.896 1.00 0.00 ? ? ? ? ? 96 PHE A CB 20 ATOM 45136 C CG . PHE A 1 96 ? 2.901 4.567 3.799 1.00 0.00 ? ? ? ? ? 96 PHE A CG 20 ATOM 45137 C CD1 . PHE A 1 96 ? 2.463 3.948 4.929 1.00 0.00 ? ? ? ? ? 96 PHE A CD1 20 ATOM 45138 C CD2 . PHE A 1 96 ? 2.429 5.800 3.473 1.00 0.00 ? ? ? ? ? 96 PHE A CD2 20 ATOM 45139 C CE1 . PHE A 1 96 ? 1.514 4.589 5.767 1.00 0.00 ? ? ? ? ? 96 PHE A CE1 20 ATOM 45140 C CE2 . PHE A 1 96 ? 1.479 6.441 4.312 1.00 0.00 ? ? ? ? ? 96 PHE A CE2 20 ATOM 45141 C CZ . PHE A 1 96 ? 1.041 5.822 5.441 1.00 0.00 ? ? ? ? ? 96 PHE A CZ 20 ATOM 45142 H H . PHE A 1 96 ? 5.883 5.355 1.923 1.00 0.00 ? ? ? ? ? 96 PHE A H 20 ATOM 45143 H HA . PHE A 1 96 ? 5.442 3.987 4.485 1.00 0.00 ? ? ? ? ? 96 PHE A HA 20 ATOM 45144 H HB2 . PHE A 1 96 ? 3.866 4.312 1.899 1.00 0.00 ? ? ? ? ? 96 PHE A 1HB 20 ATOM 45145 H HB3 . PHE A 1 96 ? 3.657 2.823 2.800 1.00 0.00 ? ? ? ? ? 96 PHE A 2HB 20 ATOM 45146 H HD1 . PHE A 1 96 ? 2.842 2.960 5.190 1.00 0.00 ? ? ? ? ? 96 PHE A HD1 20 ATOM 45147 H HD2 . PHE A 1 96 ? 2.779 6.296 2.568 1.00 0.00 ? ? ? ? ? 96 PHE A HD2 20 ATOM 45148 H HE1 . PHE A 1 96 ? 1.163 4.093 6.672 1.00 0.00 ? ? ? ? ? 96 PHE A HE1 20 ATOM 45149 H HE2 . PHE A 1 96 ? 1.100 7.429 4.050 1.00 0.00 ? ? ? ? ? 96 PHE A HE2 20 ATOM 45150 H HZ . PHE A 1 96 ? 0.312 6.314 6.085 1.00 0.00 ? ? ? ? ? 96 PHE A HZ 20 ATOM 45151 N N . LEU A 1 97 ? 6.144 1.704 3.587 1.00 0.00 ? ? ? ? ? 97 LEU A N 20 ATOM 45152 C CA . LEU A 1 97 ? 6.863 0.508 3.183 1.00 0.00 ? ? ? ? ? 97 LEU A CA 20 ATOM 45153 C C . LEU A 1 97 ? 5.950 -0.710 3.341 1.00 0.00 ? ? ? ? ? 97 LEU A C 20 ATOM 45154 O O . LEU A 1 97 ? 5.099 -0.740 4.229 1.00 0.00 ? ? ? ? ? 97 LEU A O 20 ATOM 45155 C CB . LEU A 1 97 ? 8.182 0.391 3.949 1.00 0.00 ? ? ? ? ? 97 LEU A CB 20 ATOM 45156 C CG . LEU A 1 97 ? 8.954 -0.917 3.761 1.00 0.00 ? ? ? ? ? 97 LEU A CG 20 ATOM 45157 C CD1 . LEU A 1 97 ? 9.285 -1.150 2.285 1.00 0.00 ? ? ? ? ? 97 LEU A CD1 20 ATOM 45158 C CD2 . LEU A 1 97 ? 10.205 -0.947 4.641 1.00 0.00 ? ? ? ? ? 97 LEU A CD2 20 ATOM 45159 H H . LEU A 1 97 ? 5.644 1.625 4.449 1.00 0.00 ? ? ? ? ? 97 LEU A H 20 ATOM 45160 H HA . LEU A 1 97 ? 7.113 0.617 2.127 1.00 0.00 ? ? ? ? ? 97 LEU A HA 20 ATOM 45161 H HB2 . LEU A 1 97 ? 8.827 1.217 3.651 1.00 0.00 ? ? ? ? ? 97 LEU A 1HB 20 ATOM 45162 H HB3 . LEU A 1 97 ? 7.974 0.516 5.012 1.00 0.00 ? ? ? ? ? 97 LEU A 2HB 20 ATOM 45163 H HG . LEU A 1 97 ? 8.315 -1.740 4.081 1.00 0.00 ? ? ? ? ? 97 LEU A HG 20 ATOM 45164 H HD11 . LEU A 1 97 ? 9.308 -2.221 2.083 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD1 20 ATOM 45165 H HD12 . LEU A 1 97 ? 8.523 -0.680 1.663 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD1 20 ATOM 45166 H HD13 . LEU A 1 97 ? 10.258 -0.716 2.058 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD1 20 ATOM 45167 H HD21 . LEU A 1 97 ? 10.693 -1.917 4.545 1.00 0.00 ? ? ? ? ? 97 LEU A 1HD2 20 ATOM 45168 H HD22 . LEU A 1 97 ? 10.891 -0.162 4.323 1.00 0.00 ? ? ? ? ? 97 LEU A 2HD2 20 ATOM 45169 H HD23 . LEU A 1 97 ? 9.922 -0.783 5.680 1.00 0.00 ? ? ? ? ? 97 LEU A 3HD2 20 ATOM 45170 N N . ILE A 1 98 ? 6.157 -1.683 2.466 1.00 0.00 ? ? ? ? ? 98 ILE A N 20 ATOM 45171 C CA . ILE A 1 98 ? 5.363 -2.899 2.498 1.00 0.00 ? ? ? ? ? 98 ILE A CA 20 ATOM 45172 C C . ILE A 1 98 ? 6.274 -4.105 2.262 1.00 0.00 ? ? ? ? ? 98 ILE A C 20 ATOM 45173 O O . ILE A 1 98 ? 6.965 -4.176 1.246 1.00 0.00 ? ? ? ? ? 98 ILE A O 20 ATOM 45174 C CB . ILE A 1 98 ? 4.199 -2.805 1.509 1.00 0.00 ? ? ? ? ? 98 ILE A CB 20 ATOM 45175 C CG1 . ILE A 1 98 ? 3.090 -1.901 2.051 1.00 0.00 ? ? ? ? ? 98 ILE A CG1 20 ATOM 45176 C CG2 . ILE A 1 98 ? 3.677 -4.196 1.142 1.00 0.00 ? ? ? ? ? 98 ILE A CG2 20 ATOM 45177 C CD1 . ILE A 1 98 ? 2.689 -0.846 1.018 1.00 0.00 ? ? ? ? ? 98 ILE A CD1 20 ATOM 45178 H H . ILE A 1 98 ? 6.851 -1.650 1.747 1.00 0.00 ? ? ? ? ? 98 ILE A H 20 ATOM 45179 H HA . ILE A 1 98 ? 4.931 -2.982 3.495 1.00 0.00 ? ? ? ? ? 98 ILE A HA 20 ATOM 45180 H HB . ILE A 1 98 ? 4.568 -2.347 0.590 1.00 0.00 ? ? ? ? ? 98 ILE A HB 20 ATOM 45181 H HG12 . ILE A 1 98 ? 2.222 -2.504 2.316 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG1 20 ATOM 45182 H HG13 . ILE A 1 98 ? 3.429 -1.411 2.963 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG1 20 ATOM 45183 H HG21 . ILE A 1 98 ? 2.732 -4.100 0.607 1.00 0.00 ? ? ? ? ? 98 ILE A 1HG2 20 ATOM 45184 H HG22 . ILE A 1 98 ? 4.404 -4.701 0.507 1.00 0.00 ? ? ? ? ? 98 ILE A 2HG2 20 ATOM 45185 H HG23 . ILE A 1 98 ? 3.523 -4.777 2.051 1.00 0.00 ? ? ? ? ? 98 ILE A 3HG2 20 ATOM 45186 H HD11 . ILE A 1 98 ? 3.576 -0.303 0.689 1.00 0.00 ? ? ? ? ? 98 ILE A 1HD1 20 ATOM 45187 H HD12 . ILE A 1 98 ? 2.223 -1.334 0.162 1.00 0.00 ? ? ? ? ? 98 ILE A 2HD1 20 ATOM 45188 H HD13 . ILE A 1 98 ? 1.982 -0.148 1.467 1.00 0.00 ? ? ? ? ? 98 ILE A 3HD1 20 ATOM 45189 N N . MET A 1 99 ? 6.248 -5.022 3.217 1.00 0.00 ? ? ? ? ? 99 MET A N 20 ATOM 45190 C CA . MET A 1 99 ? 7.063 -6.221 3.126 1.00 0.00 ? ? ? ? ? 99 MET A CA 20 ATOM 45191 C C . MET A 1 99 ? 6.239 -7.409 2.624 1.00 0.00 ? ? ? ? ? 99 MET A C 20 ATOM 45192 O O . MET A 1 99 ? 5.020 -7.434 2.784 1.00 0.00 ? ? ? ? ? 99 MET A O 20 ATOM 45193 C CB . MET A 1 99 ? 7.645 -6.549 4.502 1.00 0.00 ? ? ? ? ? 99 MET A CB 20 ATOM 45194 C CG . MET A 1 99 ? 8.298 -5.316 5.130 1.00 0.00 ? ? ? ? ? 99 MET A CG 20 ATOM 45195 S SD . MET A 1 99 ? 8.064 -5.334 6.899 1.00 0.00 ? ? ? ? ? 99 MET A SD 20 ATOM 45196 C CE . MET A 1 99 ? 8.640 -6.982 7.271 1.00 0.00 ? ? ? ? ? 99 MET A CE 20 ATOM 45197 H H . MET A 1 99 ? 5.684 -4.957 4.040 1.00 0.00 ? ? ? ? ? 99 MET A H 20 ATOM 45198 H HA . MET A 1 99 ? 7.850 -5.987 2.408 1.00 0.00 ? ? ? ? ? 99 MET A HA 20 ATOM 45199 H HB2 . MET A 1 99 ? 6.855 -6.919 5.156 1.00 0.00 ? ? ? ? ? 99 MET A 1HB 20 ATOM 45200 H HB3 . MET A 1 99 ? 8.381 -7.348 4.409 1.00 0.00 ? ? ? ? ? 99 MET A 2HB 20 ATOM 45201 H HG2 . MET A 1 99 ? 9.363 -5.300 4.896 1.00 0.00 ? ? ? ? ? 99 MET A 1HG 20 ATOM 45202 H HG3 . MET A 1 99 ? 7.865 -4.410 4.706 1.00 0.00 ? ? ? ? ? 99 MET A 2HG 20 ATOM 45203 H HE1 . MET A 1 99 ? 7.789 -7.617 7.520 1.00 0.00 ? ? ? ? ? 99 MET A 1HE 20 ATOM 45204 H HE2 . MET A 1 99 ? 9.156 -7.391 6.403 1.00 0.00 ? ? ? ? ? 99 MET A 2HE 20 ATOM 45205 H HE3 . MET A 1 99 ? 9.325 -6.945 8.118 1.00 0.00 ? ? ? ? ? 99 MET A 3HE 20 ATOM 45206 N N . ALA A 1 100 ? 6.938 -8.362 2.026 1.00 0.00 ? ? ? ? ? 100 ALA A N 20 ATOM 45207 C CA . ALA A 1 100 ? 6.285 -9.549 1.499 1.00 0.00 ? ? ? ? ? 100 ALA A CA 20 ATOM 45208 C C . ALA A 1 100 ? 7.319 -10.667 1.343 1.00 0.00 ? ? ? ? ? 100 ALA A C 20 ATOM 45209 O O . ALA A 1 100 ? 8.261 -10.542 0.562 1.00 0.00 ? ? ? ? ? 100 ALA A O 20 ATOM 45210 C CB . ALA A 1 100 ? 5.593 -9.208 0.178 1.00 0.00 ? ? ? ? ? 100 ALA A CB 20 ATOM 45211 H H . ALA A 1 100 ? 7.929 -8.334 1.899 1.00 0.00 ? ? ? ? ? 100 ALA A H 20 ATOM 45212 H HA . ALA A 1 100 ? 5.531 -9.861 2.221 1.00 0.00 ? ? ? ? ? 100 ALA A HA 20 ATOM 45213 H HB1 . ALA A 1 100 ? 4.648 -9.748 0.113 1.00 0.00 ? ? ? ? ? 100 ALA A 1HB 20 ATOM 45214 H HB2 . ALA A 1 100 ? 5.401 -8.136 0.135 1.00 0.00 ? ? ? ? ? 100 ALA A 2HB 20 ATOM 45215 H HB3 . ALA A 1 100 ? 6.235 -9.496 -0.654 1.00 0.00 ? ? ? ? ? 100 ALA A 3HB 20 ATOM 45216 N N . ALA A 1 101 ? 7.107 -11.734 2.099 1.00 0.00 ? ? ? ? ? 101 ALA A N 20 ATOM 45217 C CA . ALA A 1 101 ? 8.008 -12.873 2.055 1.00 0.00 ? ? ? ? ? 101 ALA A CA 20 ATOM 45218 C C . ALA A 1 101 ? 7.193 -14.157 1.885 1.00 0.00 ? ? ? ? ? 101 ALA A C 20 ATOM 45219 O O . ALA A 1 101 ? 6.198 -14.361 2.579 1.00 0.00 ? ? ? ? ? 101 ALA A O 20 ATOM 45220 C CB . ALA A 1 101 ? 8.870 -12.892 3.320 1.00 0.00 ? ? ? ? ? 101 ALA A CB 20 ATOM 45221 H H . ALA A 1 101 ? 6.339 -11.828 2.732 1.00 0.00 ? ? ? ? ? 101 ALA A H 20 ATOM 45222 H HA . ALA A 1 101 ? 8.659 -12.748 1.190 1.00 0.00 ? ? ? ? ? 101 ALA A HA 20 ATOM 45223 H HB1 . ALA A 1 101 ? 8.976 -13.919 3.671 1.00 0.00 ? ? ? ? ? 101 ALA A 1HB 20 ATOM 45224 H HB2 . ALA A 1 101 ? 9.854 -12.481 3.096 1.00 0.00 ? ? ? ? ? 101 ALA A 2HB 20 ATOM 45225 H HB3 . ALA A 1 101 ? 8.392 -12.291 4.094 1.00 0.00 ? ? ? ? ? 101 ALA A 3HB 20 ATOM 45226 N N . GLU A 1 102 ? 7.646 -14.988 0.958 1.00 0.00 ? ? ? ? ? 102 GLU A N 20 ATOM 45227 C CA . GLU A 1 102 ? 6.971 -16.247 0.688 1.00 0.00 ? ? ? ? ? 102 GLU A CA 20 ATOM 45228 C C . GLU A 1 102 ? 7.158 -17.212 1.860 1.00 0.00 ? ? ? ? ? 102 GLU A C 20 ATOM 45229 O O . GLU A 1 102 ? 8.286 -17.560 2.208 1.00 0.00 ? ? ? ? ? 102 GLU A O 20 ATOM 45230 C CB . GLU A 1 102 ? 7.470 -16.867 -0.618 1.00 0.00 ? ? ? ? ? 102 GLU A CB 20 ATOM 45231 C CG . GLU A 1 102 ? 6.302 -17.385 -1.460 1.00 0.00 ? ? ? ? ? 102 GLU A CG 20 ATOM 45232 C CD . GLU A 1 102 ? 6.757 -18.502 -2.401 1.00 0.00 ? ? ? ? ? 102 GLU A CD 20 ATOM 45233 O OE1 . GLU A 1 102 ? 6.574 -18.324 -3.625 1.00 0.00 ? ? ? ? ? 102 GLU A OE1 20 ATOM 45234 O OE2 . GLU A 1 102 ? 7.278 -19.510 -1.875 1.00 0.00 ? ? ? ? ? 102 GLU A OE2 20 ATOM 45235 H H . GLU A 1 102 ? 8.456 -14.815 0.398 1.00 0.00 ? ? ? ? ? 102 GLU A H 20 ATOM 45236 H HA . GLU A 1 102 ? 5.916 -15.993 0.583 1.00 0.00 ? ? ? ? ? 102 GLU A HA 20 ATOM 45237 H HB2 . GLU A 1 102 ? 8.031 -16.126 -1.186 1.00 0.00 ? ? ? ? ? 102 GLU A 1HB 20 ATOM 45238 H HB3 . GLU A 1 102 ? 8.155 -17.686 -0.398 1.00 0.00 ? ? ? ? ? 102 GLU A 2HB 20 ATOM 45239 H HG2 . GLU A 1 102 ? 5.513 -17.755 -0.806 1.00 0.00 ? ? ? ? ? 102 GLU A 1HG 20 ATOM 45240 H HG3 . GLU A 1 102 ? 5.877 -16.566 -2.041 1.00 0.00 ? ? ? ? ? 102 GLU A 2HG 20 ATOM 45241 N N . MET A 1 103 ? 6.036 -17.617 2.438 1.00 0.00 ? ? ? ? ? 103 MET A N 20 ATOM 45242 C CA . MET A 1 103 ? 6.063 -18.535 3.563 1.00 0.00 ? ? ? ? ? 103 MET A CA 20 ATOM 45243 C C . MET A 1 103 ? 6.029 -19.988 3.087 1.00 0.00 ? ? ? ? ? 103 MET A C 20 ATOM 45244 O O . MET A 1 103 ? 5.849 -20.252 1.899 1.00 0.00 ? ? ? ? ? 103 MET A O 20 ATOM 45245 C CB . MET A 1 103 ? 4.860 -18.266 4.470 1.00 0.00 ? ? ? ? ? 103 MET A CB 20 ATOM 45246 C CG . MET A 1 103 ? 5.309 -17.729 5.831 1.00 0.00 ? ? ? ? ? 103 MET A CG 20 ATOM 45247 S SD . MET A 1 103 ? 4.954 -18.926 7.107 1.00 0.00 ? ? ? ? ? 103 MET A SD 20 ATOM 45248 C CE . MET A 1 103 ? 3.509 -18.177 7.841 1.00 0.00 ? ? ? ? ? 103 MET A CE 20 ATOM 45249 H H . MET A 1 103 ? 5.124 -17.329 2.149 1.00 0.00 ? ? ? ? ? 103 MET A H 20 ATOM 45250 H HA . MET A 1 103 ? 7.002 -18.337 4.080 1.00 0.00 ? ? ? ? ? 103 MET A HA 20 ATOM 45251 H HB2 . MET A 1 103 ? 4.194 -17.547 3.993 1.00 0.00 ? ? ? ? ? 103 MET A 1HB 20 ATOM 45252 H HB3 . MET A 1 103 ? 4.291 -19.186 4.608 1.00 0.00 ? ? ? ? ? 103 MET A 2HB 20 ATOM 45253 H HG2 . MET A 1 103 ? 6.377 -17.512 5.812 1.00 0.00 ? ? ? ? ? 103 MET A 1HG 20 ATOM 45254 H HG3 . MET A 1 103 ? 4.797 -16.792 6.048 1.00 0.00 ? ? ? ? ? 103 MET A 2HG 20 ATOM 45255 H HE1 . MET A 1 103 ? 2.877 -18.954 8.272 1.00 0.00 ? ? ? ? ? 103 MET A 1HE 20 ATOM 45256 H HE2 . MET A 1 103 ? 3.817 -17.483 8.623 1.00 0.00 ? ? ? ? ? 103 MET A 2HE 20 ATOM 45257 H HE3 . MET A 1 103 ? 2.951 -17.638 7.075 1.00 0.00 ? ? ? ? ? 103 MET A 3HE 20 ATOM 45258 N N . GLU A 1 104 ? 6.204 -20.894 4.038 1.00 0.00 ? ? ? ? ? 104 GLU A N 20 ATOM 45259 C CA . GLU A 1 104 ? 6.195 -22.314 3.730 1.00 0.00 ? ? ? ? ? 104 GLU A CA 20 ATOM 45260 C C . GLU A 1 104 ? 4.772 -22.781 3.419 1.00 0.00 ? ? ? ? ? 104 GLU A C 20 ATOM 45261 O O . GLU A 1 104 ? 3.865 -21.963 3.270 1.00 0.00 ? ? ? ? ? 104 GLU A O 20 ATOM 45262 C CB . GLU A 1 104 ? 6.802 -23.127 4.875 1.00 0.00 ? ? ? ? ? 104 GLU A CB 20 ATOM 45263 C CG . GLU A 1 104 ? 6.339 -22.593 6.232 1.00 0.00 ? ? ? ? ? 104 GLU A CG 20 ATOM 45264 C CD . GLU A 1 104 ? 6.502 -23.653 7.323 1.00 0.00 ? ? ? ? ? 104 GLU A CD 20 ATOM 45265 O OE1 . GLU A 1 104 ? 7.085 -23.303 8.372 1.00 0.00 ? ? ? ? ? 104 GLU A OE1 20 ATOM 45266 O OE2 . GLU A 1 104 ? 6.039 -24.790 7.084 1.00 0.00 ? ? ? ? ? 104 GLU A OE2 20 ATOM 45267 H H . GLU A 1 104 ? 6.350 -20.671 5.002 1.00 0.00 ? ? ? ? ? 104 GLU A H 20 ATOM 45268 H HA . GLU A 1 104 ? 6.822 -22.422 2.844 1.00 0.00 ? ? ? ? ? 104 GLU A HA 20 ATOM 45269 H HB2 . GLU A 1 104 ? 6.515 -24.174 4.775 1.00 0.00 ? ? ? ? ? 104 GLU A 1HB 20 ATOM 45270 H HB3 . GLU A 1 104 ? 7.890 -23.088 4.817 1.00 0.00 ? ? ? ? ? 104 GLU A 2HB 20 ATOM 45271 H HG2 . GLU A 1 104 ? 6.915 -21.706 6.493 1.00 0.00 ? ? ? ? ? 104 GLU A 1HG 20 ATOM 45272 H HG3 . GLU A 1 104 ? 5.294 -22.288 6.169 1.00 0.00 ? ? ? ? ? 104 GLU A 2HG 20 ATOM 45273 N N . GLN A 1 105 ? 4.620 -24.094 3.331 1.00 0.00 ? ? ? ? ? 105 GLN A N 20 ATOM 45274 C CA . GLN A 1 105 ? 3.322 -24.680 3.042 1.00 0.00 ? ? ? ? ? 105 GLN A CA 20 ATOM 45275 C C . GLN A 1 105 ? 2.366 -24.458 4.215 1.00 0.00 ? ? ? ? ? 105 GLN A C 20 ATOM 45276 O O . GLN A 1 105 ? 1.196 -24.134 4.014 1.00 0.00 ? ? ? ? ? 105 GLN A O 20 ATOM 45277 C CB . GLN A 1 105 ? 3.453 -26.169 2.715 1.00 0.00 ? ? ? ? ? 105 GLN A CB 20 ATOM 45278 C CG . GLN A 1 105 ? 3.927 -26.958 3.937 1.00 0.00 ? ? ? ? ? 105 GLN A CG 20 ATOM 45279 C CD . GLN A 1 105 ? 4.624 -28.254 3.516 1.00 0.00 ? ? ? ? ? 105 GLN A CD 20 ATOM 45280 O OE1 . GLN A 1 105 ? 4.012 -29.184 3.017 1.00 0.00 ? ? ? ? ? 105 GLN A OE1 20 ATOM 45281 N NE2 . GLN A 1 105 ? 5.934 -28.263 3.745 1.00 0.00 ? ? ? ? ? 105 GLN A NE2 20 ATOM 45282 H H . GLN A 1 105 ? 5.363 -24.752 3.454 1.00 0.00 ? ? ? ? ? 105 GLN A H 20 ATOM 45283 H HA . GLN A 1 105 ? 2.956 -24.152 2.161 1.00 0.00 ? ? ? ? ? 105 GLN A HA 20 ATOM 45284 H HB2 . GLN A 1 105 ? 2.492 -26.557 2.378 1.00 0.00 ? ? ? ? ? 105 GLN A 1HB 20 ATOM 45285 H HB3 . GLN A 1 105 ? 4.158 -26.305 1.894 1.00 0.00 ? ? ? ? ? 105 GLN A 2HB 20 ATOM 45286 H HG2 . GLN A 1 105 ? 4.612 -26.348 4.526 1.00 0.00 ? ? ? ? ? 105 GLN A 1HG 20 ATOM 45287 H HG3 . GLN A 1 105 ? 3.076 -27.190 4.577 1.00 0.00 ? ? ? ? ? 105 GLN A 2HG 20 ATOM 45288 H HE21 . GLN A 1 105 ? 6.375 -27.466 4.158 1.00 0.00 ? ? ? ? ? 105 GLN A 1HE2 20 ATOM 45289 H HE22 . GLN A 1 105 ? 6.478 -29.066 3.504 1.00 0.00 ? ? ? ? ? 105 GLN A 2HE2 20 ATOM 45290 N N . SER A 1 106 ? 2.899 -24.640 5.414 1.00 0.00 ? ? ? ? ? 106 SER A N 20 ATOM 45291 C CA . SER A 1 106 ? 2.107 -24.464 6.620 1.00 0.00 ? ? ? ? ? 106 SER A CA 20 ATOM 45292 C C . SER A 1 106 ? 2.305 -23.051 7.174 1.00 0.00 ? ? ? ? ? 106 SER A C 20 ATOM 45293 O O . SER A 1 106 ? 3.408 -22.690 7.582 1.00 0.00 ? ? ? ? ? 106 SER A O 20 ATOM 45294 C CB . SER A 1 106 ? 2.476 -25.505 7.678 1.00 0.00 ? ? ? ? ? 106 SER A CB 20 ATOM 45295 O OG . SER A 1 106 ? 1.428 -26.448 7.887 1.00 0.00 ? ? ? ? ? 106 SER A OG 20 ATOM 45296 H H . SER A 1 106 ? 3.851 -24.903 5.569 1.00 0.00 ? ? ? ? ? 106 SER A H 20 ATOM 45297 H HA . SER A 1 106 ? 1.073 -24.612 6.310 1.00 0.00 ? ? ? ? ? 106 SER A HA 20 ATOM 45298 H HB2 . SER A 1 106 ? 3.380 -26.031 7.370 1.00 0.00 ? ? ? ? ? 106 SER A 1HB 20 ATOM 45299 H HB3 . SER A 1 106 ? 2.704 -25.002 8.618 1.00 0.00 ? ? ? ? ? 106 SER A 2HB 20 ATOM 45300 H HG . SER A 1 106 ? 0.893 -26.192 8.692 1.00 0.00 ? ? ? ? ? 106 SER A HG 20 ATOM 45301 N N . SER A 1 107 ? 1.220 -22.291 7.170 1.00 0.00 ? ? ? ? ? 107 SER A N 20 ATOM 45302 C CA . SER A 1 107 ? 1.260 -20.927 7.667 1.00 0.00 ? ? ? ? ? 107 SER A CA 20 ATOM 45303 C C . SER A 1 107 ? 0.031 -20.649 8.535 1.00 0.00 ? ? ? ? ? 107 SER A C 20 ATOM 45304 O O . SER A 1 107 ? -1.078 -20.511 8.022 1.00 0.00 ? ? ? ? ? 107 SER A O 20 ATOM 45305 C CB . SER A 1 107 ? 1.333 -19.923 6.515 1.00 0.00 ? ? ? ? ? 107 SER A CB 20 ATOM 45306 O OG . SER A 1 107 ? 2.429 -20.189 5.644 1.00 0.00 ? ? ? ? ? 107 SER A OG 20 ATOM 45307 H H . SER A 1 107 ? 0.327 -22.593 6.836 1.00 0.00 ? ? ? ? ? 107 SER A H 20 ATOM 45308 H HA . SER A 1 107 ? 2.171 -20.863 8.262 1.00 0.00 ? ? ? ? ? 107 SER A HA 20 ATOM 45309 H HB2 . SER A 1 107 ? 0.403 -19.954 5.947 1.00 0.00 ? ? ? ? ? 107 SER A 1HB 20 ATOM 45310 H HB3 . SER A 1 107 ? 1.427 -18.914 6.918 1.00 0.00 ? ? ? ? ? 107 SER A 2HB 20 ATOM 45311 H HG . SER A 1 107 ? 2.367 -19.611 4.830 1.00 0.00 ? ? ? ? ? 107 SER A HG 20 ATOM 45312 N N . GLY A 1 108 ? 0.270 -20.576 9.836 1.00 0.00 ? ? ? ? ? 108 GLY A N 20 ATOM 45313 C CA . GLY A 1 108 ? -0.804 -20.318 10.781 1.00 0.00 ? ? ? ? ? 108 GLY A CA 20 ATOM 45314 C C . GLY A 1 108 ? -1.277 -18.866 10.690 1.00 0.00 ? ? ? ? ? 108 GLY A C 20 ATOM 45315 O O . GLY A 1 108 ? -2.286 -18.499 11.290 1.00 0.00 ? ? ? ? ? 108 GLY A O 20 ATOM 45316 H H . GLY A 1 108 ? 1.175 -20.690 10.246 1.00 0.00 ? ? ? ? ? 108 GLY A H 20 ATOM 45317 H HA2 . GLY A 1 108 ? -1.639 -20.989 10.580 1.00 0.00 ? ? ? ? ? 108 GLY A 1HA 20 ATOM 45318 H HA3 . GLY A 1 108 ? -0.461 -20.530 11.794 1.00 0.00 ? ? ? ? ? 108 GLY A 2HA 20 ATOM 45319 N N . THR A 1 109 ? -0.525 -18.078 9.934 1.00 0.00 ? ? ? ? ? 109 THR A N 20 ATOM 45320 C CA . THR A 1 109 ? -0.854 -16.674 9.757 1.00 0.00 ? ? ? ? ? 109 THR A CA 20 ATOM 45321 C C . THR A 1 109 ? -1.339 -16.069 11.076 1.00 0.00 ? ? ? ? ? 109 THR A C 20 ATOM 45322 O O . THR A 1 109 ? -2.396 -15.442 11.125 1.00 0.00 ? ? ? ? ? 109 THR A O 20 ATOM 45323 C CB . THR A 1 109 ? -1.880 -16.569 8.627 1.00 0.00 ? ? ? ? ? 109 THR A CB 20 ATOM 45324 O OG1 . THR A 1 109 ? -2.982 -17.349 9.084 1.00 0.00 ? ? ? ? ? 109 THR A OG1 20 ATOM 45325 C CG2 . THR A 1 109 ? -1.423 -17.281 7.352 1.00 0.00 ? ? ? ? ? 109 THR A CG2 20 ATOM 45326 H H . THR A 1 109 ? 0.295 -18.385 9.450 1.00 0.00 ? ? ? ? ? 109 THR A H 20 ATOM 45327 H HA . THR A 1 109 ? 0.054 -16.141 9.475 1.00 0.00 ? ? ? ? ? 109 THR A HA 20 ATOM 45328 H HB . THR A 1 109 ? -2.129 -15.527 8.424 1.00 0.00 ? ? ? ? ? 109 THR A HB 20 ATOM 45329 H HG1 . THR A 1 109 ? -3.748 -16.752 9.324 1.00 0.00 ? ? ? ? ? 109 THR A HG1 20 ATOM 45330 H HG21 . THR A 1 109 ? -2.125 -18.079 7.110 1.00 0.00 ? ? ? ? ? 109 THR A 1HG2 20 ATOM 45331 H HG22 . THR A 1 109 ? -1.388 -16.566 6.530 1.00 0.00 ? ? ? ? ? 109 THR A 2HG2 20 ATOM 45332 H HG23 . THR A 1 109 ? -0.431 -17.704 7.509 1.00 0.00 ? ? ? ? ? 109 THR A 3HG2 20 ATOM 45333 N N . GLY A 1 110 ? -0.542 -16.279 12.114 1.00 0.00 ? ? ? ? ? 110 GLY A N 20 ATOM 45334 C CA . GLY A 1 110 ? -0.876 -15.762 13.430 1.00 0.00 ? ? ? ? ? 110 GLY A CA 20 ATOM 45335 C C . GLY A 1 110 ? 0.173 -14.756 13.907 1.00 0.00 ? ? ? ? ? 110 GLY A C 20 ATOM 45336 O O . GLY A 1 110 ? 1.046 -14.354 13.140 1.00 0.00 ? ? ? ? ? 110 GLY A O 20 ATOM 45337 H H . GLY A 1 110 ? 0.316 -16.790 12.066 1.00 0.00 ? ? ? ? ? 110 GLY A H 20 ATOM 45338 H HA2 . GLY A 1 110 ? -1.856 -15.285 13.399 1.00 0.00 ? ? ? ? ? 110 GLY A 1HA 20 ATOM 45339 H HA3 . GLY A 1 110 ? -0.945 -16.586 14.141 1.00 0.00 ? ? ? ? ? 110 GLY A 2HA 20 ATOM 45340 N N . PRO A 1 111 ? 0.050 -14.368 15.205 1.00 0.00 ? ? ? ? ? 111 PRO A N 20 ATOM 45341 C CA . PRO A 1 111 ? 0.977 -13.417 15.793 1.00 0.00 ? ? ? ? ? 111 PRO A CA 20 ATOM 45342 C C . PRO A 1 111 ? 2.328 -14.074 16.081 1.00 0.00 ? ? ? ? ? 111 PRO A C 20 ATOM 45343 O O . PRO A 1 111 ? 3.342 -13.389 16.208 1.00 0.00 ? ? ? ? ? 111 PRO A O 20 ATOM 45344 C CB . PRO A 1 111 ? 0.282 -12.913 17.047 1.00 0.00 ? ? ? ? ? 111 PRO A CB 20 ATOM 45345 C CG . PRO A 1 111 ? -0.797 -13.936 17.364 1.00 0.00 ? ? ? ? ? 111 PRO A CG 20 ATOM 45346 C CD . PRO A 1 111 ? -0.972 -14.824 16.143 1.00 0.00 ? ? ? ? ? 111 PRO A CD 20 ATOM 45347 H HA . PRO A 1 111 ? 1.166 -12.674 15.150 1.00 0.00 ? ? ? ? ? 111 PRO A HA 20 ATOM 45348 H HB2 . PRO A 1 111 ? 0.986 -12.819 17.873 1.00 0.00 ? ? ? ? ? 111 PRO A 1HB 20 ATOM 45349 H HB3 . PRO A 1 111 ? -0.152 -11.927 16.884 1.00 0.00 ? ? ? ? ? 111 PRO A 2HB 20 ATOM 45350 H HG2 . PRO A 1 111 ? -0.515 -14.532 18.232 1.00 0.00 ? ? ? ? ? 111 PRO A 1HG 20 ATOM 45351 H HG3 . PRO A 1 111 ? -1.735 -13.438 17.611 1.00 0.00 ? ? ? ? ? 111 PRO A 2HG 20 ATOM 45352 H HD2 . PRO A 1 111 ? -0.837 -15.876 16.395 1.00 0.00 ? ? ? ? ? 111 PRO A 1HD 20 ATOM 45353 H HD3 . PRO A 1 111 ? -1.971 -14.723 15.720 1.00 0.00 ? ? ? ? ? 111 PRO A 2HD 20 ATOM 45354 N N . ALA A 1 112 ? 2.299 -15.396 16.177 1.00 0.00 ? ? ? ? ? 112 ALA A N 20 ATOM 45355 C CA . ALA A 1 112 ? 3.508 -16.153 16.449 1.00 0.00 ? ? ? ? ? 112 ALA A CA 20 ATOM 45356 C C . ALA A 1 112 ? 4.156 -16.563 15.124 1.00 0.00 ? ? ? ? ? 112 ALA A C 20 ATOM 45357 O O . ALA A 1 112 ? 5.222 -16.061 14.770 1.00 0.00 ? ? ? ? ? 112 ALA A O 20 ATOM 45358 C CB . ALA A 1 112 ? 3.170 -17.358 17.329 1.00 0.00 ? ? ? ? ? 112 ALA A CB 20 ATOM 45359 H H . ALA A 1 112 ? 1.470 -15.945 16.073 1.00 0.00 ? ? ? ? ? 112 ALA A H 20 ATOM 45360 H HA . ALA A 1 112 ? 4.193 -15.502 16.993 1.00 0.00 ? ? ? ? ? 112 ALA A HA 20 ATOM 45361 H HB1 . ALA A 1 112 ? 4.084 -17.754 17.771 1.00 0.00 ? ? ? ? ? 112 ALA A 1HB 20 ATOM 45362 H HB2 . ALA A 1 112 ? 2.488 -17.049 18.121 1.00 0.00 ? ? ? ? ? 112 ALA A 2HB 20 ATOM 45363 H HB3 . ALA A 1 112 ? 2.696 -18.130 16.722 1.00 0.00 ? ? ? ? ? 112 ALA A 3HB 20 ATOM 45364 N N . GLU A 1 113 ? 3.485 -17.470 14.430 1.00 0.00 ? ? ? ? ? 113 GLU A N 20 ATOM 45365 C CA . GLU A 1 113 ? 3.983 -17.952 13.152 1.00 0.00 ? ? ? ? ? 113 GLU A CA 20 ATOM 45366 C C . GLU A 1 113 ? 4.614 -16.805 12.361 1.00 0.00 ? ? ? ? ? 113 GLU A C 20 ATOM 45367 O O . GLU A 1 113 ? 5.705 -16.951 11.812 1.00 0.00 ? ? ? ? ? 113 GLU A O 20 ATOM 45368 C CB . GLU A 1 113 ? 2.868 -18.625 12.349 1.00 0.00 ? ? ? ? ? 113 GLU A CB 20 ATOM 45369 C CG . GLU A 1 113 ? 2.639 -20.061 12.824 1.00 0.00 ? ? ? ? ? 113 GLU A CG 20 ATOM 45370 C CD . GLU A 1 113 ? 3.096 -21.068 11.766 1.00 0.00 ? ? ? ? ? 113 GLU A CD 20 ATOM 45371 O OE1 . GLU A 1 113 ? 2.296 -21.982 11.471 1.00 0.00 ? ? ? ? ? 113 GLU A OE1 20 ATOM 45372 O OE2 . GLU A 1 113 ? 4.234 -20.900 11.277 1.00 0.00 ? ? ? ? ? 113 GLU A OE2 20 ATOM 45373 H H . GLU A 1 113 ? 2.619 -17.872 14.725 1.00 0.00 ? ? ? ? ? 113 GLU A H 20 ATOM 45374 H HA . GLU A 1 113 ? 4.743 -18.694 13.399 1.00 0.00 ? ? ? ? ? 113 GLU A HA 20 ATOM 45375 H HB2 . GLU A 1 113 ? 1.946 -18.053 12.450 1.00 0.00 ? ? ? ? ? 113 GLU A 1HB 20 ATOM 45376 H HB3 . GLU A 1 113 ? 3.127 -18.625 11.290 1.00 0.00 ? ? ? ? ? 113 GLU A 2HB 20 ATOM 45377 H HG2 . GLU A 1 113 ? 3.184 -20.231 13.753 1.00 0.00 ? ? ? ? ? 113 GLU A 1HG 20 ATOM 45378 H HG3 . GLU A 1 113 ? 1.582 -20.211 13.042 1.00 0.00 ? ? ? ? ? 113 GLU A 2HG 20 ATOM 45379 N N . LEU A 1 114 ? 3.900 -15.689 12.327 1.00 0.00 ? ? ? ? ? 114 LEU A N 20 ATOM 45380 C CA . LEU A 1 114 ? 4.376 -14.517 11.612 1.00 0.00 ? ? ? ? ? 114 LEU A CA 20 ATOM 45381 C C . LEU A 1 114 ? 5.676 -14.028 12.252 1.00 0.00 ? ? ? ? ? 114 LEU A C 20 ATOM 45382 O O . LEU A 1 114 ? 6.717 -13.984 11.598 1.00 0.00 ? ? ? ? ? 114 LEU A O 20 ATOM 45383 C CB . LEU A 1 114 ? 3.283 -13.449 11.545 1.00 0.00 ? ? ? ? ? 114 LEU A CB 20 ATOM 45384 C CG . LEU A 1 114 ? 2.076 -13.779 10.665 1.00 0.00 ? ? ? ? ? 114 LEU A CG 20 ATOM 45385 C CD1 . LEU A 1 114 ? 1.012 -12.684 10.761 1.00 0.00 ? ? ? ? ? 114 LEU A CD1 20 ATOM 45386 C CD2 . LEU A 1 114 ? 2.505 -14.036 9.219 1.00 0.00 ? ? ? ? ? 114 LEU A CD2 20 ATOM 45387 H H . LEU A 1 114 ? 3.013 -15.578 12.776 1.00 0.00 ? ? ? ? ? 114 LEU A H 20 ATOM 45388 H HA . LEU A 1 114 ? 4.590 -14.824 10.588 1.00 0.00 ? ? ? ? ? 114 LEU A HA 20 ATOM 45389 H HB2 . LEU A 1 114 ? 2.928 -13.257 12.557 1.00 0.00 ? ? ? ? ? 114 LEU A 1HB 20 ATOM 45390 H HB3 . LEU A 1 114 ? 3.729 -12.523 11.182 1.00 0.00 ? ? ? ? ? 114 LEU A 2HB 20 ATOM 45391 H HG . LEU A 1 114 ? 1.624 -14.700 11.035 1.00 0.00 ? ? ? ? ? 114 LEU A HG 20 ATOM 45392 H HD11 . LEU A 1 114 ? 0.043 -13.092 10.471 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD1 20 ATOM 45393 H HD12 . LEU A 1 114 ? 0.959 -12.317 11.786 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD1 20 ATOM 45394 H HD13 . LEU A 1 114 ? 1.274 -11.863 10.094 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD1 20 ATOM 45395 H HD21 . LEU A 1 114 ? 2.284 -15.070 8.953 1.00 0.00 ? ? ? ? ? 114 LEU A 1HD2 20 ATOM 45396 H HD22 . LEU A 1 114 ? 1.960 -13.366 8.554 1.00 0.00 ? ? ? ? ? 114 LEU A 2HD2 20 ATOM 45397 H HD23 . LEU A 1 114 ? 3.575 -13.856 9.120 1.00 0.00 ? ? ? ? ? 114 LEU A 3HD2 20 ATOM 45398 N N . SER A 1 115 ? 5.574 -13.671 13.524 1.00 0.00 ? ? ? ? ? 115 SER A N 20 ATOM 45399 C CA . SER A 1 115 ? 6.729 -13.187 14.261 1.00 0.00 ? ? ? ? ? 115 SER A CA 20 ATOM 45400 C C . SER A 1 115 ? 7.881 -14.187 14.146 1.00 0.00 ? ? ? ? ? 115 SER A C 20 ATOM 45401 O O . SER A 1 115 ? 9.048 -13.809 14.240 1.00 0.00 ? ? ? ? ? 115 SER A O 20 ATOM 45402 C CB . SER A 1 115 ? 6.382 -12.943 15.731 1.00 0.00 ? ? ? ? ? 115 SER A CB 20 ATOM 45403 O OG . SER A 1 115 ? 6.121 -11.568 15.998 1.00 0.00 ? ? ? ? ? 115 SER A OG 20 ATOM 45404 H H . SER A 1 115 ? 4.724 -13.710 14.049 1.00 0.00 ? ? ? ? ? 115 SER A H 20 ATOM 45405 H HA . SER A 1 115 ? 6.995 -12.240 13.790 1.00 0.00 ? ? ? ? ? 115 SER A HA 20 ATOM 45406 H HB2 . SER A 1 115 ? 5.508 -13.537 16.001 1.00 0.00 ? ? ? ? ? 115 SER A 1HB 20 ATOM 45407 H HB3 . SER A 1 115 ? 7.205 -13.285 16.359 1.00 0.00 ? ? ? ? ? 115 SER A 2HB 20 ATOM 45408 H HG . SER A 1 115 ? 5.867 -11.448 16.957 1.00 0.00 ? ? ? ? ? 115 SER A HG 20 ATOM 45409 N N . GLN A 1 116 ? 7.513 -15.443 13.943 1.00 0.00 ? ? ? ? ? 116 GLN A N 20 ATOM 45410 C CA . GLN A 1 116 ? 8.501 -16.501 13.814 1.00 0.00 ? ? ? ? ? 116 GLN A CA 20 ATOM 45411 C C . GLN A 1 116 ? 9.036 -16.556 12.381 1.00 0.00 ? ? ? ? ? 116 GLN A C 20 ATOM 45412 O O . GLN A 1 116 ? 10.211 -16.845 12.164 1.00 0.00 ? ? ? ? ? 116 GLN A O 20 ATOM 45413 C CB . GLN A 1 116 ? 7.918 -17.851 14.234 1.00 0.00 ? ? ? ? ? 116 GLN A CB 20 ATOM 45414 C CG . GLN A 1 116 ? 8.708 -19.006 13.615 1.00 0.00 ? ? ? ? ? 116 GLN A CG 20 ATOM 45415 C CD . GLN A 1 116 ? 8.907 -20.137 14.626 1.00 0.00 ? ? ? ? ? 116 GLN A CD 20 ATOM 45416 O OE1 . GLN A 1 116 ? 9.812 -20.120 15.445 1.00 0.00 ? ? ? ? ? 116 GLN A OE1 20 ATOM 45417 N NE2 . GLN A 1 116 ? 8.016 -21.118 14.524 1.00 0.00 ? ? ? ? ? 116 GLN A NE2 20 ATOM 45418 H H . GLN A 1 116 ? 6.562 -15.742 13.867 1.00 0.00 ? ? ? ? ? 116 GLN A H 20 ATOM 45419 H HA . GLN A 1 116 ? 9.306 -16.231 14.498 1.00 0.00 ? ? ? ? ? 116 GLN A HA 20 ATOM 45420 H HB2 . GLN A 1 116 ? 7.933 -17.936 15.320 1.00 0.00 ? ? ? ? ? 116 GLN A 1HB 20 ATOM 45421 H HB3 . GLN A 1 116 ? 6.874 -17.913 13.924 1.00 0.00 ? ? ? ? ? 116 GLN A 2HB 20 ATOM 45422 H HG2 . GLN A 1 116 ? 8.180 -19.385 12.740 1.00 0.00 ? ? ? ? ? 116 GLN A 1HG 20 ATOM 45423 H HG3 . GLN A 1 116 ? 9.677 -18.645 13.271 1.00 0.00 ? ? ? ? ? 116 GLN A 2HG 20 ATOM 45424 H HE21 . GLN A 1 116 ? 7.298 -21.071 13.829 1.00 0.00 ? ? ? ? ? 116 GLN A 1HE2 20 ATOM 45425 H HE22 . GLN A 1 116 ? 8.063 -21.904 15.141 1.00 0.00 ? ? ? ? ? 116 GLN A 2HE2 20 ATOM 45426 N N . PHE A 1 117 ? 8.146 -16.274 11.441 1.00 0.00 ? ? ? ? ? 117 PHE A N 20 ATOM 45427 C CA . PHE A 1 117 ? 8.513 -16.288 10.035 1.00 0.00 ? ? ? ? ? 117 PHE A CA 20 ATOM 45428 C C . PHE A 1 117 ? 9.161 -14.964 9.624 1.00 0.00 ? ? ? ? ? 117 PHE A C 20 ATOM 45429 O O . PHE A 1 117 ? 9.901 -14.909 8.643 1.00 0.00 ? ? ? ? ? 117 PHE A O 20 ATOM 45430 C CB . PHE A 1 117 ? 7.222 -16.480 9.237 1.00 0.00 ? ? ? ? ? 117 PHE A CB 20 ATOM 45431 C CG . PHE A 1 117 ? 7.368 -16.199 7.740 1.00 0.00 ? ? ? ? ? 117 PHE A CG 20 ATOM 45432 C CD1 . PHE A 1 117 ? 8.354 -16.807 7.027 1.00 0.00 ? ? ? ? ? 117 PHE A CD1 20 ATOM 45433 C CD2 . PHE A 1 117 ? 6.511 -15.343 7.122 1.00 0.00 ? ? ? ? ? 117 PHE A CD2 20 ATOM 45434 C CE1 . PHE A 1 117 ? 8.490 -16.547 5.638 1.00 0.00 ? ? ? ? ? 117 PHE A CE1 20 ATOM 45435 C CE2 . PHE A 1 117 ? 6.647 -15.082 5.733 1.00 0.00 ? ? ? ? ? 117 PHE A CE2 20 ATOM 45436 C CZ . PHE A 1 117 ? 7.633 -15.690 5.020 1.00 0.00 ? ? ? ? ? 117 PHE A CZ 20 ATOM 45437 H H . PHE A 1 117 ? 7.192 -16.040 11.626 1.00 0.00 ? ? ? ? ? 117 PHE A H 20 ATOM 45438 H HA . PHE A 1 117 ? 9.228 -17.099 9.895 1.00 0.00 ? ? ? ? ? 117 PHE A HA 20 ATOM 45439 H HB2 . PHE A 1 117 ? 6.872 -17.503 9.372 1.00 0.00 ? ? ? ? ? 117 PHE A 1HB 20 ATOM 45440 H HB3 . PHE A 1 117 ? 6.453 -15.823 9.646 1.00 0.00 ? ? ? ? ? 117 PHE A 2HB 20 ATOM 45441 H HD1 . PHE A 1 117 ? 9.041 -17.493 7.523 1.00 0.00 ? ? ? ? ? 117 PHE A HD1 20 ATOM 45442 H HD2 . PHE A 1 117 ? 5.721 -14.856 7.693 1.00 0.00 ? ? ? ? ? 117 PHE A HD2 20 ATOM 45443 H HE1 . PHE A 1 117 ? 9.280 -17.033 5.067 1.00 0.00 ? ? ? ? ? 117 PHE A HE1 20 ATOM 45444 H HE2 . PHE A 1 117 ? 5.960 -14.396 5.237 1.00 0.00 ? ? ? ? ? 117 PHE A HE2 20 ATOM 45445 H HZ . PHE A 1 117 ? 7.737 -15.490 3.953 1.00 0.00 ? ? ? ? ? 117 PHE A HZ 20 ATOM 45446 N N . TRP A 1 118 ? 8.858 -13.930 10.395 1.00 0.00 ? ? ? ? ? 118 TRP A N 20 ATOM 45447 C CA . TRP A 1 118 ? 9.402 -12.610 10.124 1.00 0.00 ? ? ? ? ? 118 TRP A CA 20 ATOM 45448 C C . TRP A 1 118 ? 10.752 -12.499 10.835 1.00 0.00 ? ? ? ? ? 118 TRP A C 20 ATOM 45449 O O . TRP A 1 118 ? 11.624 -11.746 10.405 1.00 0.00 ? ? ? ? ? 118 TRP A O 20 ATOM 45450 C CB . TRP A 1 118 ? 8.416 -11.515 10.538 1.00 0.00 ? ? ? ? ? 118 TRP A CB 20 ATOM 45451 C CG . TRP A 1 118 ? 7.322 -11.239 9.505 1.00 0.00 ? ? ? ? ? 118 TRP A CG 20 ATOM 45452 C CD1 . TRP A 1 118 ? 6.011 -11.496 9.603 1.00 0.00 ? ? ? ? ? 118 TRP A CD1 20 ATOM 45453 C CD2 . TRP A 1 118 ? 7.500 -10.638 8.205 1.00 0.00 ? ? ? ? ? 118 TRP A CD2 20 ATOM 45454 N NE1 . TRP A 1 118 ? 5.333 -11.106 8.466 1.00 0.00 ? ? ? ? ? 118 TRP A NE1 20 ATOM 45455 C CE2 . TRP A 1 118 ? 6.267 -10.568 7.589 1.00 0.00 ? ? ? ? ? 118 TRP A CE2 20 ATOM 45456 C CE3 . TRP A 1 118 ? 8.663 -10.169 7.571 1.00 0.00 ? ? ? ? ? 118 TRP A CE3 20 ATOM 45457 C CZ2 . TRP A 1 118 ? 6.079 -10.035 6.308 1.00 0.00 ? ? ? ? ? 118 TRP A CZ2 20 ATOM 45458 C CZ3 . TRP A 1 118 ? 8.459 -9.640 6.291 1.00 0.00 ? ? ? ? ? 118 TRP A CZ3 20 ATOM 45459 C CH2 . TRP A 1 118 ? 7.225 -9.562 5.657 1.00 0.00 ? ? ? ? ? 118 TRP A CH2 20 ATOM 45460 H H . TRP A 1 118 ? 8.256 -13.983 11.191 1.00 0.00 ? ? ? ? ? 118 TRP A H 20 ATOM 45461 H HA . TRP A 1 118 ? 9.540 -12.521 9.046 1.00 0.00 ? ? ? ? ? 118 TRP A HA 20 ATOM 45462 H HB2 . TRP A 1 118 ? 7.948 -11.800 11.481 1.00 0.00 ? ? ? ? ? 118 TRP A 1HB 20 ATOM 45463 H HB3 . TRP A 1 118 ? 8.969 -10.594 10.723 1.00 0.00 ? ? ? ? ? 118 TRP A 2HB 20 ATOM 45464 H HD1 . TRP A 1 118 ? 5.539 -11.955 10.472 1.00 0.00 ? ? ? ? ? 118 TRP A HD1 20 ATOM 45465 H HE1 . TRP A 1 118 ? 4.262 -11.203 8.289 1.00 0.00 ? ? ? ? ? 118 TRP A HE1 20 ATOM 45466 H HE3 . TRP A 1 118 ? 9.648 -10.213 8.036 1.00 0.00 ? ? ? ? ? 118 TRP A HE3 20 ATOM 45467 H HZ2 . TRP A 1 118 ? 5.095 -9.991 5.843 1.00 0.00 ? ? ? ? ? 118 TRP A HZ2 20 ATOM 45468 H HZ3 . TRP A 1 118 ? 9.329 -9.262 5.754 1.00 0.00 ? ? ? ? ? 118 TRP A HZ3 20 ATOM 45469 H HH2 . TRP A 1 118 ? 7.149 -9.134 4.657 1.00 0.00 ? ? ? ? ? 118 TRP A HH2 20 ATOM 45470 N N . LYS A 1 119 ? 10.882 -13.260 11.912 1.00 0.00 ? ? ? ? ? 119 LYS A N 20 ATOM 45471 C CA . LYS A 1 119 ? 12.111 -13.257 12.687 1.00 0.00 ? ? ? ? ? 119 LYS A CA 20 ATOM 45472 C C . LYS A 1 119 ? 13.123 -14.200 12.033 1.00 0.00 ? ? ? ? ? 119 LYS A C 20 ATOM 45473 O O . LYS A 1 119 ? 14.328 -14.064 12.242 1.00 0.00 ? ? ? ? ? 119 LYS A O 20 ATOM 45474 C CB . LYS A 1 119 ? 11.821 -13.586 14.152 1.00 0.00 ? ? ? ? ? 119 LYS A CB 20 ATOM 45475 C CG . LYS A 1 119 ? 11.300 -15.017 14.300 1.00 0.00 ? ? ? ? ? 119 LYS A CG 20 ATOM 45476 C CD . LYS A 1 119 ? 12.456 -16.013 14.416 1.00 0.00 ? ? ? ? ? 119 LYS A CD 20 ATOM 45477 C CE . LYS A 1 119 ? 12.941 -16.123 15.862 1.00 0.00 ? ? ? ? ? 119 LYS A CE 20 ATOM 45478 N NZ . LYS A 1 119 ? 12.353 -17.313 16.517 1.00 0.00 ? ? ? ? ? 119 LYS A NZ 20 ATOM 45479 H H . LYS A 1 119 ? 10.168 -13.870 12.255 1.00 0.00 ? ? ? ? ? 119 LYS A H 20 ATOM 45480 H HA . LYS A 1 119 ? 12.513 -12.244 12.657 1.00 0.00 ? ? ? ? ? 119 LYS A HA 20 ATOM 45481 H HB2 . LYS A 1 119 ? 12.729 -13.464 14.743 1.00 0.00 ? ? ? ? ? 119 LYS A 1HB 20 ATOM 45482 H HB3 . LYS A 1 119 ? 11.087 -12.885 14.548 1.00 0.00 ? ? ? ? ? 119 LYS A 2HB 20 ATOM 45483 H HG2 . LYS A 1 119 ? 10.665 -15.087 15.183 1.00 0.00 ? ? ? ? ? 119 LYS A 1HG 20 ATOM 45484 H HG3 . LYS A 1 119 ? 10.680 -15.273 13.441 1.00 0.00 ? ? ? ? ? 119 LYS A 2HG 20 ATOM 45485 H HD2 . LYS A 1 119 ? 12.134 -16.992 14.061 1.00 0.00 ? ? ? ? ? 119 LYS A 1HD 20 ATOM 45486 H HD3 . LYS A 1 119 ? 13.279 -15.697 13.775 1.00 0.00 ? ? ? ? ? 119 LYS A 2HD 20 ATOM 45487 H HE2 . LYS A 1 119 ? 14.029 -16.190 15.883 1.00 0.00 ? ? ? ? ? 119 LYS A 1HE 20 ATOM 45488 H HE3 . LYS A 1 119 ? 12.667 -15.224 16.414 1.00 0.00 ? ? ? ? ? 119 LYS A 2HE 20 ATOM 45489 H HZ1 . LYS A 1 119 ? 12.819 -18.136 16.194 1.00 0.00 ? ? ? ? ? 119 LYS A 1HZ 20 ATOM 45490 H HZ2 . LYS A 1 119 ? 12.462 -17.236 17.508 1.00 0.00 ? ? ? ? ? 119 LYS A 2HZ 20 ATOM 45491 H HZ3 . LYS A 1 119 ? 11.380 -17.370 16.293 1.00 0.00 ? ? ? ? ? 119 LYS A 3HZ 20 ATOM 45492 N N . GLU A 1 120 ? 12.597 -15.134 11.254 1.00 0.00 ? ? ? ? ? 120 GLU A N 20 ATOM 45493 C CA . GLU A 1 120 ? 13.440 -16.098 10.569 1.00 0.00 ? ? ? ? ? 120 GLU A CA 20 ATOM 45494 C C . GLU A 1 120 ? 13.758 -15.614 9.153 1.00 0.00 ? ? ? ? ? 120 GLU A C 20 ATOM 45495 O O . GLU A 1 120 ? 14.896 -15.718 8.698 1.00 0.00 ? ? ? ? ? 120 GLU A O 20 ATOM 45496 C CB . GLU A 1 120 ? 12.782 -17.479 10.541 1.00 0.00 ? ? ? ? ? 120 GLU A CB 20 ATOM 45497 C CG . GLU A 1 120 ? 12.944 -18.191 11.885 1.00 0.00 ? ? ? ? ? 120 GLU A CG 20 ATOM 45498 C CD . GLU A 1 120 ? 13.354 -19.652 11.686 1.00 0.00 ? ? ? ? ? 120 GLU A CD 20 ATOM 45499 O OE1 . GLU A 1 120 ? 12.484 -20.429 11.238 1.00 0.00 ? ? ? ? ? 120 GLU A OE1 20 ATOM 45500 O OE2 . GLU A 1 120 ? 14.528 -19.958 11.988 1.00 0.00 ? ? ? ? ? 120 GLU A OE2 20 ATOM 45501 H H . GLU A 1 120 ? 11.616 -15.237 11.089 1.00 0.00 ? ? ? ? ? 120 GLU A H 20 ATOM 45502 H HA . GLU A 1 120 ? 14.357 -16.151 11.156 1.00 0.00 ? ? ? ? ? 120 GLU A HA 20 ATOM 45503 H HB2 . GLU A 1 120 ? 11.723 -17.377 10.305 1.00 0.00 ? ? ? ? ? 120 GLU A 1HB 20 ATOM 45504 H HB3 . GLU A 1 120 ? 13.228 -18.083 9.750 1.00 0.00 ? ? ? ? ? 120 GLU A 2HB 20 ATOM 45505 H HG2 . GLU A 1 120 ? 13.695 -17.677 12.485 1.00 0.00 ? ? ? ? ? 120 GLU A 1HG 20 ATOM 45506 H HG3 . GLU A 1 120 ? 12.007 -18.145 12.440 1.00 0.00 ? ? ? ? ? 120 GLU A 2HG 20 ATOM 45507 N N . VAL A 1 121 ? 12.732 -15.094 8.495 1.00 0.00 ? ? ? ? ? 121 VAL A N 20 ATOM 45508 C CA . VAL A 1 121 ? 12.888 -14.593 7.140 1.00 0.00 ? ? ? ? ? 121 VAL A CA 20 ATOM 45509 C C . VAL A 1 121 ? 13.737 -13.321 7.166 1.00 0.00 ? ? ? ? ? 121 VAL A C 20 ATOM 45510 O O . VAL A 1 121 ? 13.390 -12.353 7.841 1.00 0.00 ? ? ? ? ? 121 VAL A O 20 ATOM 45511 C CB . VAL A 1 121 ? 11.515 -14.383 6.498 1.00 0.00 ? ? ? ? ? 121 VAL A CB 20 ATOM 45512 C CG1 . VAL A 1 121 ? 10.823 -13.148 7.077 1.00 0.00 ? ? ? ? ? 121 VAL A CG1 20 ATOM 45513 C CG2 . VAL A 1 121 ? 11.630 -14.284 4.976 1.00 0.00 ? ? ? ? ? 121 VAL A CG2 20 ATOM 45514 H H . VAL A 1 121 ? 11.809 -15.013 8.872 1.00 0.00 ? ? ? ? ? 121 VAL A H 20 ATOM 45515 H HA . VAL A 1 121 ? 13.415 -15.355 6.566 1.00 0.00 ? ? ? ? ? 121 VAL A HA 20 ATOM 45516 H HB . VAL A 1 121 ? 10.899 -15.252 6.732 1.00 0.00 ? ? ? ? ? 121 VAL A HB 20 ATOM 45517 H HG11 . VAL A 1 121 ? 11.011 -12.290 6.432 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG1 20 ATOM 45518 H HG12 . VAL A 1 121 ? 9.749 -13.328 7.138 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG1 20 ATOM 45519 H HG13 . VAL A 1 121 ? 11.214 -12.945 8.074 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG1 20 ATOM 45520 H HG21 . VAL A 1 121 ? 11.592 -13.237 4.676 1.00 0.00 ? ? ? ? ? 121 VAL A 1HG2 20 ATOM 45521 H HG22 . VAL A 1 121 ? 12.576 -14.721 4.654 1.00 0.00 ? ? ? ? ? 121 VAL A 2HG2 20 ATOM 45522 H HG23 . VAL A 1 121 ? 10.804 -14.825 4.513 1.00 0.00 ? ? ? ? ? 121 VAL A 3HG2 20 ATOM 45523 N N . PRO A 1 122 ? 14.862 -13.365 6.403 1.00 0.00 ? ? ? ? ? 122 PRO A N 20 ATOM 45524 C CA . PRO A 1 122 ? 15.763 -12.227 6.332 1.00 0.00 ? ? ? ? ? 122 PRO A CA 20 ATOM 45525 C C . PRO A 1 122 ? 15.174 -11.114 5.462 1.00 0.00 ? ? ? ? ? 122 PRO A C 20 ATOM 45526 O O . PRO A 1 122 ? 14.024 -11.199 5.034 1.00 0.00 ? ? ? ? ? 122 PRO A O 20 ATOM 45527 C CB . PRO A 1 122 ? 17.062 -12.788 5.779 1.00 0.00 ? ? ? ? ? 122 PRO A CB 20 ATOM 45528 C CG . PRO A 1 122 ? 16.700 -14.113 5.127 1.00 0.00 ? ? ? ? ? 122 PRO A CG 20 ATOM 45529 C CD . PRO A 1 122 ? 15.304 -14.494 5.590 1.00 0.00 ? ? ? ? ? 122 PRO A CD 20 ATOM 45530 H HA . PRO A 1 122 ? 15.888 -11.826 7.239 1.00 0.00 ? ? ? ? ? 122 PRO A HA 20 ATOM 45531 H HB2 . PRO A 1 122 ? 17.506 -12.105 5.055 1.00 0.00 ? ? ? ? ? 122 PRO A 1HB 20 ATOM 45532 H HB3 . PRO A 1 122 ? 17.795 -12.931 6.573 1.00 0.00 ? ? ? ? ? 122 PRO A 2HB 20 ATOM 45533 H HG2 . PRO A 1 122 ? 16.732 -14.025 4.041 1.00 0.00 ? ? ? ? ? 122 PRO A 1HG 20 ATOM 45534 H HG3 . PRO A 1 122 ? 17.419 -14.884 5.405 1.00 0.00 ? ? ? ? ? 122 PRO A 2HG 20 ATOM 45535 H HD2 . PRO A 1 122 ? 14.637 -14.658 4.744 1.00 0.00 ? ? ? ? ? 122 PRO A 1HD 20 ATOM 45536 H HD3 . PRO A 1 122 ? 15.317 -15.417 6.169 1.00 0.00 ? ? ? ? ? 122 PRO A 2HD 20 ATOM 45537 N N . ARG A 1 123 ? 15.989 -10.098 5.225 1.00 0.00 ? ? ? ? ? 123 ARG A N 20 ATOM 45538 C CA . ARG A 1 123 ? 15.564 -8.970 4.414 1.00 0.00 ? ? ? ? ? 123 ARG A CA 20 ATOM 45539 C C . ARG A 1 123 ? 15.965 -9.186 2.953 1.00 0.00 ? ? ? ? ? 123 ARG A C 20 ATOM 45540 O O . ARG A 1 123 ? 15.709 -8.334 2.103 1.00 0.00 ? ? ? ? ? 123 ARG A O 20 ATOM 45541 C CB . ARG A 1 123 ? 16.182 -7.664 4.918 1.00 0.00 ? ? ? ? ? 123 ARG A CB 20 ATOM 45542 C CG . ARG A 1 123 ? 17.659 -7.856 5.267 1.00 0.00 ? ? ? ? ? 123 ARG A CG 20 ATOM 45543 C CD . ARG A 1 123 ? 18.409 -8.540 4.122 1.00 0.00 ? ? ? ? ? 123 ARG A CD 20 ATOM 45544 N NE . ARG A 1 123 ? 19.865 -8.313 4.263 1.00 0.00 ? ? ? ? ? 123 ARG A NE 20 ATOM 45545 C CZ . ARG A 1 123 ? 20.633 -8.910 5.184 1.00 0.00 ? ? ? ? ? 123 ARG A CZ 20 ATOM 45546 N NH1 . ARG A 1 123 ? 20.089 -9.775 6.052 1.00 0.00 ? ? ? ? ? 123 ARG A NH1 20 ATOM 45547 N NH2 . ARG A 1 123 ? 21.945 -8.643 5.238 1.00 0.00 ? ? ? ? ? 123 ARG A NH2 20 ATOM 45548 H H . ARG A 1 123 ? 16.924 -10.037 5.577 1.00 0.00 ? ? ? ? ? 123 ARG A H 20 ATOM 45549 H HA . ARG A 1 123 ? 14.480 -8.941 4.523 1.00 0.00 ? ? ? ? ? 123 ARG A HA 20 ATOM 45550 H HB2 . ARG A 1 123 ? 16.083 -6.892 4.155 1.00 0.00 ? ? ? ? ? 123 ARG A 1HB 20 ATOM 45551 H HB3 . ARG A 1 123 ? 15.639 -7.316 5.796 1.00 0.00 ? ? ? ? ? 123 ARG A 2HB 20 ATOM 45552 H HG2 . ARG A 1 123 ? 18.115 -6.889 5.479 1.00 0.00 ? ? ? ? ? 123 ARG A 1HG 20 ATOM 45553 H HG3 . ARG A 1 123 ? 17.747 -8.455 6.174 1.00 0.00 ? ? ? ? ? 123 ARG A 2HG 20 ATOM 45554 H HD2 . ARG A 1 123 ? 18.198 -9.609 4.126 1.00 0.00 ? ? ? ? ? 123 ARG A 1HD 20 ATOM 45555 H HD3 . ARG A 1 123 ? 18.063 -8.150 3.165 1.00 0.00 ? ? ? ? ? 123 ARG A 2HD 20 ATOM 45556 H HE . ARG A 1 123 ? 20.303 -7.673 3.632 1.00 0.00 ? ? ? ? ? 123 ARG A HE 20 ATOM 45557 H HH11 . ARG A 1 123 ? 19.110 -9.974 6.011 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH1 20 ATOM 45558 H HH12 . ARG A 1 123 ? 20.662 -10.221 6.739 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH1 20 ATOM 45559 H HH21 . ARG A 1 123 ? 22.351 -7.998 4.591 1.00 0.00 ? ? ? ? ? 123 ARG A 1HH2 20 ATOM 45560 H HH22 . ARG A 1 123 ? 22.518 -9.089 5.926 1.00 0.00 ? ? ? ? ? 123 ARG A 2HH2 20 ATOM 45561 N N . ASN A 1 124 ? 16.587 -10.329 2.706 1.00 0.00 ? ? ? ? ? 124 ASN A N 20 ATOM 45562 C CA . ASN A 1 124 ? 17.026 -10.668 1.363 1.00 0.00 ? ? ? ? ? 124 ASN A CA 20 ATOM 45563 C C . ASN A 1 124 ? 16.050 -11.675 0.751 1.00 0.00 ? ? ? ? ? 124 ASN A C 20 ATOM 45564 O O . ASN A 1 124 ? 16.076 -11.916 -0.455 1.00 0.00 ? ? ? ? ? 124 ASN A O 20 ATOM 45565 C CB . ASN A 1 124 ? 18.415 -11.307 1.382 1.00 0.00 ? ? ? ? ? 124 ASN A CB 20 ATOM 45566 C CG . ASN A 1 124 ? 19.160 -11.040 0.073 1.00 0.00 ? ? ? ? ? 124 ASN A CG 20 ATOM 45567 O OD1 . ASN A 1 124 ? 19.162 -11.844 -0.845 1.00 0.00 ? ? ? ? ? 124 ASN A OD1 20 ATOM 45568 N ND2 . ASN A 1 124 ? 19.791 -9.870 0.038 1.00 0.00 ? ? ? ? ? 124 ASN A ND2 20 ATOM 45569 H H . ASN A 1 124 ? 16.791 -11.016 3.403 1.00 0.00 ? ? ? ? ? 124 ASN A H 20 ATOM 45570 H HA . ASN A 1 124 ? 17.044 -9.722 0.821 1.00 0.00 ? ? ? ? ? 124 ASN A HA 20 ATOM 45571 H HB2 . ASN A 1 124 ? 18.990 -10.911 2.219 1.00 0.00 ? ? ? ? ? 124 ASN A 1HB 20 ATOM 45572 H HB3 . ASN A 1 124 ? 18.323 -12.382 1.540 1.00 0.00 ? ? ? ? ? 124 ASN A 2HB 20 ATOM 45573 H HD21 . ASN A 1 124 ? 19.749 -9.256 0.827 1.00 0.00 ? ? ? ? ? 124 ASN A 1HD2 20 ATOM 45574 H HD22 . ASN A 1 124 ? 20.306 -9.604 -0.776 1.00 0.00 ? ? ? ? ? 124 ASN A 2HD2 20 ATOM 45575 N N . LYS A 1 125 ? 15.212 -12.236 1.611 1.00 0.00 ? ? ? ? ? 125 LYS A N 20 ATOM 45576 C CA . LYS A 1 125 ? 14.230 -13.212 1.170 1.00 0.00 ? ? ? ? ? 125 LYS A CA 20 ATOM 45577 C C . LYS A 1 125 ? 12.856 -12.544 1.087 1.00 0.00 ? ? ? ? ? 125 LYS A C 20 ATOM 45578 O O . LYS A 1 125 ? 12.015 -12.945 0.284 1.00 0.00 ? ? ? ? ? 125 LYS A O 20 ATOM 45579 C CB . LYS A 1 125 ? 14.260 -14.447 2.072 1.00 0.00 ? ? ? ? ? 125 LYS A CB 20 ATOM 45580 C CG . LYS A 1 125 ? 15.680 -15.005 2.191 1.00 0.00 ? ? ? ? ? 125 LYS A CG 20 ATOM 45581 C CD . LYS A 1 125 ? 15.961 -16.029 1.090 1.00 0.00 ? ? ? ? ? 125 LYS A CD 20 ATOM 45582 C CE . LYS A 1 125 ? 17.012 -17.045 1.541 1.00 0.00 ? ? ? ? ? 125 LYS A CE 20 ATOM 45583 N NZ . LYS A 1 125 ? 17.466 -17.865 0.396 1.00 0.00 ? ? ? ? ? 125 LYS A NZ 20 ATOM 45584 H H . LYS A 1 125 ? 15.197 -12.034 2.590 1.00 0.00 ? ? ? ? ? 125 LYS A H 20 ATOM 45585 H HA . LYS A 1 125 ? 14.518 -13.536 0.170 1.00 0.00 ? ? ? ? ? 125 LYS A HA 20 ATOM 45586 H HB2 . LYS A 1 125 ? 13.882 -14.189 3.061 1.00 0.00 ? ? ? ? ? 125 LYS A 1HB 20 ATOM 45587 H HB3 . LYS A 1 125 ? 13.597 -15.213 1.668 1.00 0.00 ? ? ? ? ? 125 LYS A 2HB 20 ATOM 45588 H HG2 . LYS A 1 125 ? 16.401 -14.190 2.127 1.00 0.00 ? ? ? ? ? 125 LYS A 1HG 20 ATOM 45589 H HG3 . LYS A 1 125 ? 15.810 -15.471 3.168 1.00 0.00 ? ? ? ? ? 125 LYS A 2HG 20 ATOM 45590 H HD2 . LYS A 1 125 ? 15.039 -16.547 0.826 1.00 0.00 ? ? ? ? ? 125 LYS A 1HD 20 ATOM 45591 H HD3 . LYS A 1 125 ? 16.307 -15.517 0.192 1.00 0.00 ? ? ? ? ? 125 LYS A 2HD 20 ATOM 45592 H HE2 . LYS A 1 125 ? 17.861 -16.526 1.984 1.00 0.00 ? ? ? ? ? 125 LYS A 1HE 20 ATOM 45593 H HE3 . LYS A 1 125 ? 16.594 -17.690 2.314 1.00 0.00 ? ? ? ? ? 125 LYS A 2HE 20 ATOM 45594 H HZ1 . LYS A 1 125 ? 18.195 -17.382 -0.091 1.00 0.00 ? ? ? ? ? 125 LYS A 1HZ 20 ATOM 45595 H HZ2 . LYS A 1 125 ? 17.813 -18.741 0.730 1.00 0.00 ? ? ? ? ? 125 LYS A 2HZ 20 ATOM 45596 H HZ3 . LYS A 1 125 ? 16.699 -18.024 -0.225 1.00 0.00 ? ? ? ? ? 125 LYS A 3HZ 20 ATOM 45597 N N . VAL A 1 126 ? 12.671 -11.537 1.928 1.00 0.00 ? ? ? ? ? 126 VAL A N 20 ATOM 45598 C CA . VAL A 1 126 ? 11.413 -10.810 1.960 1.00 0.00 ? ? ? ? ? 126 VAL A CA 20 ATOM 45599 C C . VAL A 1 126 ? 11.502 -9.605 1.021 1.00 0.00 ? ? ? ? ? 126 VAL A C 20 ATOM 45600 O O . VAL A 1 126 ? 12.520 -8.915 0.986 1.00 0.00 ? ? ? ? ? 126 VAL A O 20 ATOM 45601 C CB . VAL A 1 126 ? 11.069 -10.423 3.399 1.00 0.00 ? ? ? ? ? 126 VAL A CB 20 ATOM 45602 C CG1 . VAL A 1 126 ? 12.108 -9.457 3.971 1.00 0.00 ? ? ? ? ? 126 VAL A CG1 20 ATOM 45603 C CG2 . VAL A 1 126 ? 9.662 -9.829 3.485 1.00 0.00 ? ? ? ? ? 126 VAL A CG2 20 ATOM 45604 H H . VAL A 1 126 ? 13.360 -11.217 2.578 1.00 0.00 ? ? ? ? ? 126 VAL A H 20 ATOM 45605 H HA . VAL A 1 126 ? 10.636 -11.481 1.595 1.00 0.00 ? ? ? ? ? 126 VAL A HA 20 ATOM 45606 H HB . VAL A 1 126 ? 11.087 -11.330 4.003 1.00 0.00 ? ? ? ? ? 126 VAL A HB 20 ATOM 45607 H HG11 . VAL A 1 126 ? 11.686 -8.453 4.013 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG1 20 ATOM 45608 H HG12 . VAL A 1 126 ? 12.388 -9.776 4.975 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG1 20 ATOM 45609 H HG13 . VAL A 1 126 ? 12.991 -9.452 3.331 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG1 20 ATOM 45610 H HG21 . VAL A 1 126 ? 9.207 -9.827 2.495 1.00 0.00 ? ? ? ? ? 126 VAL A 1HG2 20 ATOM 45611 H HG22 . VAL A 1 126 ? 9.054 -10.429 4.163 1.00 0.00 ? ? ? ? ? 126 VAL A 2HG2 20 ATOM 45612 H HG23 . VAL A 1 126 ? 9.721 -8.807 3.860 1.00 0.00 ? ? ? ? ? 126 VAL A 3HG2 20 ATOM 45613 N N . MET A 1 127 ? 10.423 -9.388 0.284 1.00 0.00 ? ? ? ? ? 127 MET A N 20 ATOM 45614 C CA . MET A 1 127 ? 10.366 -8.278 -0.651 1.00 0.00 ? ? ? ? ? 127 MET A CA 20 ATOM 45615 C C . MET A 1 127 ? 9.919 -6.993 0.048 1.00 0.00 ? ? ? ? ? 127 MET A C 20 ATOM 45616 O O . MET A 1 127 ? 8.994 -7.013 0.859 1.00 0.00 ? ? ? ? ? 127 MET A O 20 ATOM 45617 C CB . MET A 1 127 ? 9.389 -8.611 -1.781 1.00 0.00 ? ? ? ? ? 127 MET A CB 20 ATOM 45618 C CG . MET A 1 127 ? 9.373 -7.504 -2.837 1.00 0.00 ? ? ? ? ? 127 MET A CG 20 ATOM 45619 S SD . MET A 1 127 ? 8.284 -6.186 -2.324 1.00 0.00 ? ? ? ? ? 127 MET A SD 20 ATOM 45620 C CE . MET A 1 127 ? 6.713 -7.028 -2.421 1.00 0.00 ? ? ? ? ? 127 MET A CE 20 ATOM 45621 H H . MET A 1 127 ? 9.599 -9.954 0.319 1.00 0.00 ? ? ? ? ? 127 MET A H 20 ATOM 45622 H HA . MET A 1 127 ? 11.383 -8.160 -1.028 1.00 0.00 ? ? ? ? ? 127 MET A HA 20 ATOM 45623 H HB2 . MET A 1 127 ? 9.672 -9.556 -2.244 1.00 0.00 ? ? ? ? ? 127 MET A 1HB 20 ATOM 45624 H HB3 . MET A 1 127 ? 8.387 -8.743 -1.372 1.00 0.00 ? ? ? ? ? 127 MET A 2HB 20 ATOM 45625 H HG2 . MET A 1 127 ? 10.381 -7.117 -2.985 1.00 0.00 ? ? ? ? ? 127 MET A 1HG 20 ATOM 45626 H HG3 . MET A 1 127 ? 9.043 -7.908 -3.794 1.00 0.00 ? ? ? ? ? 127 MET A 2HG 20 ATOM 45627 H HE1 . MET A 1 127 ? 6.876 -8.075 -2.675 1.00 0.00 ? ? ? ? ? 127 MET A 1HE 20 ATOM 45628 H HE2 . MET A 1 127 ? 6.206 -6.962 -1.458 1.00 0.00 ? ? ? ? ? 127 MET A 2HE 20 ATOM 45629 H HE3 . MET A 1 127 ? 6.097 -6.559 -3.188 1.00 0.00 ? ? ? ? ? 127 MET A 3HE 20 ATOM 45630 N N . GLU A 1 128 ? 10.596 -5.906 -0.291 1.00 0.00 ? ? ? ? ? 128 GLU A N 20 ATOM 45631 C CA . GLU A 1 128 ? 10.280 -4.614 0.295 1.00 0.00 ? ? ? ? ? 128 GLU A CA 20 ATOM 45632 C C . GLU A 1 128 ? 9.859 -3.626 -0.795 1.00 0.00 ? ? ? ? ? 128 GLU A C 20 ATOM 45633 O O . GLU A 1 128 ? 10.561 -3.457 -1.790 1.00 0.00 ? ? ? ? ? 128 GLU A O 20 ATOM 45634 C CB . GLU A 1 128 ? 11.463 -4.072 1.099 1.00 0.00 ? ? ? ? ? 128 GLU A CB 20 ATOM 45635 C CG . GLU A 1 128 ? 11.720 -4.928 2.341 1.00 0.00 ? ? ? ? ? 128 GLU A CG 20 ATOM 45636 C CD . GLU A 1 128 ? 12.895 -4.378 3.152 1.00 0.00 ? ? ? ? ? 128 GLU A CD 20 ATOM 45637 O OE1 . GLU A 1 128 ? 13.970 -4.194 2.541 1.00 0.00 ? ? ? ? ? 128 GLU A OE1 20 ATOM 45638 O OE2 . GLU A 1 128 ? 12.693 -4.155 4.365 1.00 0.00 ? ? ? ? ? 128 GLU A OE2 20 ATOM 45639 H H . GLU A 1 128 ? 11.347 -5.898 -0.951 1.00 0.00 ? ? ? ? ? 128 GLU A H 20 ATOM 45640 H HA . GLU A 1 128 ? 9.444 -4.799 0.970 1.00 0.00 ? ? ? ? ? 128 GLU A HA 20 ATOM 45641 H HB2 . GLU A 1 128 ? 12.356 -4.056 0.473 1.00 0.00 ? ? ? ? ? 128 GLU A 1HB 20 ATOM 45642 H HB3 . GLU A 1 128 ? 11.264 -3.043 1.397 1.00 0.00 ? ? ? ? ? 128 GLU A 2HB 20 ATOM 45643 H HG2 . GLU A 1 128 ? 10.824 -4.951 2.962 1.00 0.00 ? ? ? ? ? 128 GLU A 1HG 20 ATOM 45644 H HG3 . GLU A 1 128 ? 11.928 -5.955 2.043 1.00 0.00 ? ? ? ? ? 128 GLU A 2HG 20 ATOM 45645 N N . HIS A 1 129 ? 8.714 -2.998 -0.570 1.00 0.00 ? ? ? ? ? 129 HIS A N 20 ATOM 45646 C CA . HIS A 1 129 ? 8.191 -2.031 -1.520 1.00 0.00 ? ? ? ? ? 129 HIS A CA 20 ATOM 45647 C C . HIS A 1 129 ? 7.774 -0.759 -0.780 1.00 0.00 ? ? ? ? ? 129 HIS A C 20 ATOM 45648 O O . HIS A 1 129 ? 6.951 -0.809 0.133 1.00 0.00 ? ? ? ? ? 129 HIS A O 20 ATOM 45649 C CB . HIS A 1 129 ? 7.053 -2.639 -2.342 1.00 0.00 ? ? ? ? ? 129 HIS A CB 20 ATOM 45650 C CG . HIS A 1 129 ? 6.668 -1.824 -3.554 1.00 0.00 ? ? ? ? ? 129 HIS A CG 20 ATOM 45651 N ND1 . HIS A 1 129 ? 7.471 -1.726 -4.677 1.00 0.00 ? ? ? ? ? 129 HIS A ND1 20 ATOM 45652 C CD2 . HIS A 1 129 ? 5.559 -1.072 -3.807 1.00 0.00 ? ? ? ? ? 129 HIS A CD2 20 ATOM 45653 C CE1 . HIS A 1 129 ? 6.863 -0.947 -5.560 1.00 0.00 ? ? ? ? ? 129 HIS A CE1 20 ATOM 45654 N NE2 . HIS A 1 129 ? 5.679 -0.542 -5.018 1.00 0.00 ? ? ? ? ? 129 HIS A NE2 20 ATOM 45655 H H . HIS A 1 129 ? 8.148 -3.141 0.243 1.00 0.00 ? ? ? ? ? 129 HIS A H 20 ATOM 45656 H HA . HIS A 1 129 ? 9.005 -1.793 -2.204 1.00 0.00 ? ? ? ? ? 129 HIS A HA 20 ATOM 45657 H HB2 . HIS A 1 129 ? 7.346 -3.637 -2.667 1.00 0.00 ? ? ? ? ? 129 HIS A 1HB 20 ATOM 45658 H HB3 . HIS A 1 129 ? 6.178 -2.755 -1.703 1.00 0.00 ? ? ? ? ? 129 HIS A 2HB 20 ATOM 45659 H HD1 . HIS A 1 129 ? 8.360 -2.169 -4.802 1.00 0.00 ? ? ? ? ? 129 HIS A HD1 20 ATOM 45660 H HD2 . HIS A 1 129 ? 4.717 -0.930 -3.129 1.00 0.00 ? ? ? ? ? 129 HIS A HD2 20 ATOM 45661 H HE1 . HIS A 1 129 ? 7.243 -0.677 -6.545 1.00 0.00 ? ? ? ? ? 129 HIS A HE1 20 ATOM 45662 N N . ARG A 1 130 ? 8.360 0.352 -1.202 1.00 0.00 ? ? ? ? ? 130 ARG A N 20 ATOM 45663 C CA . ARG A 1 130 ? 8.060 1.636 -0.591 1.00 0.00 ? ? ? ? ? 130 ARG A CA 20 ATOM 45664 C C . ARG A 1 130 ? 6.953 2.348 -1.370 1.00 0.00 ? ? ? ? ? 130 ARG A C 20 ATOM 45665 O O . ARG A 1 130 ? 6.969 2.369 -2.600 1.00 0.00 ? ? ? ? ? 130 ARG A O 20 ATOM 45666 C CB . ARG A 1 130 ? 9.301 2.529 -0.548 1.00 0.00 ? ? ? ? ? 130 ARG A CB 20 ATOM 45667 C CG . ARG A 1 130 ? 10.087 2.316 0.747 1.00 0.00 ? ? ? ? ? 130 ARG A CG 20 ATOM 45668 C CD . ARG A 1 130 ? 11.540 1.942 0.451 1.00 0.00 ? ? ? ? ? 130 ARG A CD 20 ATOM 45669 N NE . ARG A 1 130 ? 11.596 0.632 -0.236 1.00 0.00 ? ? ? ? ? 130 ARG A NE 20 ATOM 45670 C CZ . ARG A 1 130 ? 12.672 0.171 -0.889 1.00 0.00 ? ? ? ? ? 130 ARG A CZ 20 ATOM 45671 N NH1 . ARG A 1 130 ? 13.788 0.911 -0.948 1.00 0.00 ? ? ? ? ? 130 ARG A NH1 20 ATOM 45672 N NH2 . ARG A 1 130 ? 12.632 -1.029 -1.483 1.00 0.00 ? ? ? ? ? 130 ARG A NH2 20 ATOM 45673 H H . ARG A 1 130 ? 9.028 0.384 -1.945 1.00 0.00 ? ? ? ? ? 130 ARG A H 20 ATOM 45674 H HA . ARG A 1 130 ? 7.734 1.393 0.421 1.00 0.00 ? ? ? ? ? 130 ARG A HA 20 ATOM 45675 H HB2 . ARG A 1 130 ? 9.939 2.312 -1.405 1.00 0.00 ? ? ? ? ? 130 ARG A 1HB 20 ATOM 45676 H HB3 . ARG A 1 130 ? 9.004 3.575 -0.629 1.00 0.00 ? ? ? ? ? 130 ARG A 2HB 20 ATOM 45677 H HG2 . ARG A 1 130 ? 10.056 3.224 1.349 1.00 0.00 ? ? ? ? ? 130 ARG A 1HG 20 ATOM 45678 H HG3 . ARG A 1 130 ? 9.617 1.527 1.335 1.00 0.00 ? ? ? ? ? 130 ARG A 2HG 20 ATOM 45679 H HD2 . ARG A 1 130 ? 12.002 2.708 -0.171 1.00 0.00 ? ? ? ? ? 130 ARG A 1HD 20 ATOM 45680 H HD3 . ARG A 1 130 ? 12.110 1.899 1.380 1.00 0.00 ? ? ? ? ? 130 ARG A 2HD 20 ATOM 45681 H HE . ARG A 1 130 ? 10.780 0.055 -0.212 1.00 0.00 ? ? ? ? ? 130 ARG A HE 20 ATOM 45682 H HH11 . ARG A 1 130 ? 13.817 1.807 -0.504 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH1 20 ATOM 45683 H HH12 . ARG A 1 130 ? 14.590 0.568 -1.435 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH1 20 ATOM 45684 H HH21 . ARG A 1 130 ? 11.799 -1.581 -1.440 1.00 0.00 ? ? ? ? ? 130 ARG A 1HH2 20 ATOM 45685 H HH22 . ARG A 1 130 ? 13.435 -1.373 -1.971 1.00 0.00 ? ? ? ? ? 130 ARG A 2HH2 20 ATOM 45686 N N . LEU A 1 131 ? 6.017 2.915 -0.622 1.00 0.00 ? ? ? ? ? 131 LEU A N 20 ATOM 45687 C CA . LEU A 1 131 ? 4.904 3.626 -1.228 1.00 0.00 ? ? ? ? ? 131 LEU A CA 20 ATOM 45688 C C . LEU A 1 131 ? 5.036 5.121 -0.927 1.00 0.00 ? ? ? ? ? 131 LEU A C 20 ATOM 45689 O O . LEU A 1 131 ? 5.716 5.509 0.022 1.00 0.00 ? ? ? ? ? 131 LEU A O 20 ATOM 45690 C CB . LEU A 1 131 ? 3.573 3.023 -0.775 1.00 0.00 ? ? ? ? ? 131 LEU A CB 20 ATOM 45691 C CG . LEU A 1 131 ? 2.859 2.133 -1.795 1.00 0.00 ? ? ? ? ? 131 LEU A CG 20 ATOM 45692 C CD1 . LEU A 1 131 ? 2.001 1.078 -1.095 1.00 0.00 ? ? ? ? ? 131 LEU A CD1 20 ATOM 45693 C CD2 . LEU A 1 131 ? 2.045 2.973 -2.781 1.00 0.00 ? ? ? ? ? 131 LEU A CD2 20 ATOM 45694 H H . LEU A 1 131 ? 6.011 2.893 0.377 1.00 0.00 ? ? ? ? ? 131 LEU A H 20 ATOM 45695 H HA . LEU A 1 131 ? 4.973 3.484 -2.306 1.00 0.00 ? ? ? ? ? 131 LEU A HA 20 ATOM 45696 H HB2 . LEU A 1 131 ? 3.750 2.439 0.127 1.00 0.00 ? ? ? ? ? 131 LEU A 1HB 20 ATOM 45697 H HB3 . LEU A 1 131 ? 2.902 3.838 -0.501 1.00 0.00 ? ? ? ? ? 131 LEU A 2HB 20 ATOM 45698 H HG . LEU A 1 131 ? 3.615 1.601 -2.372 1.00 0.00 ? ? ? ? ? 131 LEU A HG 20 ATOM 45699 H HD11 . LEU A 1 131 ? 1.002 1.073 -1.532 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD1 20 ATOM 45700 H HD12 . LEU A 1 131 ? 2.457 0.096 -1.221 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD1 20 ATOM 45701 H HD13 . LEU A 1 131 ? 1.931 1.313 -0.033 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD1 20 ATOM 45702 H HD21 . LEU A 1 131 ? 1.017 3.054 -2.426 1.00 0.00 ? ? ? ? ? 131 LEU A 1HD2 20 ATOM 45703 H HD22 . LEU A 1 131 ? 2.482 3.968 -2.858 1.00 0.00 ? ? ? ? ? 131 LEU A 2HD2 20 ATOM 45704 H HD23 . LEU A 1 131 ? 2.054 2.494 -3.760 1.00 0.00 ? ? ? ? ? 131 LEU A 3HD2 20 ATOM 45705 N N . ARG A 1 132 ? 4.376 5.919 -1.753 1.00 0.00 ? ? ? ? ? 132 ARG A N 20 ATOM 45706 C CA . ARG A 1 132 ? 4.411 7.362 -1.587 1.00 0.00 ? ? ? ? ? 132 ARG A CA 20 ATOM 45707 C C . ARG A 1 132 ? 3.033 7.962 -1.873 1.00 0.00 ? ? ? ? ? 132 ARG A C 20 ATOM 45708 O O . ARG A 1 132 ? 2.229 7.367 -2.589 1.00 0.00 ? ? ? ? ? 132 ARG A O 20 ATOM 45709 C CB . ARG A 1 132 ? 5.441 7.999 -2.522 1.00 0.00 ? ? ? ? ? 132 ARG A CB 20 ATOM 45710 C CG . ARG A 1 132 ? 5.035 7.823 -3.987 1.00 0.00 ? ? ? ? ? 132 ARG A CG 20 ATOM 45711 C CD . ARG A 1 132 ? 5.005 9.170 -4.712 1.00 0.00 ? ? ? ? ? 132 ARG A CD 20 ATOM 45712 N NE . ARG A 1 132 ? 6.385 9.624 -4.994 1.00 0.00 ? ? ? ? ? 132 ARG A NE 20 ATOM 45713 C CZ . ARG A 1 132 ? 6.695 10.841 -5.461 1.00 0.00 ? ? ? ? ? 132 ARG A CZ 20 ATOM 45714 N NH1 . ARG A 1 132 ? 5.725 11.733 -5.703 1.00 0.00 ? ? ? ? ? 132 ARG A NH1 20 ATOM 45715 N NH2 . ARG A 1 132 ? 7.975 11.166 -5.688 1.00 0.00 ? ? ? ? ? 132 ARG A NH2 20 ATOM 45716 H H . ARG A 1 132 ? 3.825 5.595 -2.522 1.00 0.00 ? ? ? ? ? 132 ARG A H 20 ATOM 45717 H HA . ARG A 1 132 ? 4.698 7.516 -0.547 1.00 0.00 ? ? ? ? ? 132 ARG A HA 20 ATOM 45718 H HB2 . ARG A 1 132 ? 5.539 9.060 -2.293 1.00 0.00 ? ? ? ? ? 132 ARG A 1HB 20 ATOM 45719 H HB3 . ARG A 1 132 ? 6.418 7.545 -2.356 1.00 0.00 ? ? ? ? ? 132 ARG A 2HB 20 ATOM 45720 H HG2 . ARG A 1 132 ? 5.736 7.153 -4.485 1.00 0.00 ? ? ? ? ? 132 ARG A 1HG 20 ATOM 45721 H HG3 . ARG A 1 132 ? 4.052 7.355 -4.042 1.00 0.00 ? ? ? ? ? 132 ARG A 2HG 20 ATOM 45722 H HD2 . ARG A 1 132 ? 4.446 9.078 -5.644 1.00 0.00 ? ? ? ? ? 132 ARG A 1HD 20 ATOM 45723 H HD3 . ARG A 1 132 ? 4.487 9.910 -4.102 1.00 0.00 ? ? ? ? ? 132 ARG A 2HD 20 ATOM 45724 H HE . ARG A 1 132 ? 7.133 8.983 -4.824 1.00 0.00 ? ? ? ? ? 132 ARG A HE 20 ATOM 45725 H HH11 . ARG A 1 132 ? 4.769 11.491 -5.535 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH1 20 ATOM 45726 H HH12 . ARG A 1 132 ? 5.956 12.641 -6.052 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH1 20 ATOM 45727 H HH21 . ARG A 1 132 ? 8.699 10.500 -5.507 1.00 0.00 ? ? ? ? ? 132 ARG A 1HH2 20 ATOM 45728 H HH22 . ARG A 1 132 ? 8.207 12.074 -6.037 1.00 0.00 ? ? ? ? ? 132 ARG A 2HH2 20 ATOM 45729 N N . CYS A 1 133 ? 2.803 9.134 -1.299 1.00 0.00 ? ? ? ? ? 133 CYS A N 20 ATOM 45730 C CA . CYS A 1 133 ? 1.536 9.822 -1.483 1.00 0.00 ? ? ? ? ? 133 CYS A CA 20 ATOM 45731 C C . CYS A 1 133 ? 1.580 10.558 -2.823 1.00 0.00 ? ? ? ? ? 133 CYS A C 20 ATOM 45732 O O . CYS A 1 133 ? 2.657 10.851 -3.340 1.00 0.00 ? ? ? ? ? 133 CYS A O 20 ATOM 45733 C CB . CYS A 1 133 ? 1.233 10.769 -0.321 1.00 0.00 ? ? ? ? ? 133 CYS A CB 20 ATOM 45734 S SG . CYS A 1 133 ? 2.566 12.013 -0.163 1.00 0.00 ? ? ? ? ? 133 CYS A SG 20 ATOM 45735 H H . CYS A 1 133 ? 3.462 9.611 -0.718 1.00 0.00 ? ? ? ? ? 133 CYS A H 20 ATOM 45736 H HA . CYS A 1 133 ? 0.762 9.055 -1.488 1.00 0.00 ? ? ? ? ? 133 CYS A HA 20 ATOM 45737 H HB2 . CYS A 1 133 ? 0.277 11.267 -0.486 1.00 0.00 ? ? ? ? ? 133 CYS A 1HB 20 ATOM 45738 H HB3 . CYS A 1 133 ? 1.141 10.203 0.606 1.00 0.00 ? ? ? ? ? 133 CYS A 2HB 20 ATOM 45739 H HG . CYS A 1 133 ? 1.877 12.860 0.597 1.00 0.00 ? ? ? ? ? 133 CYS A HG 20 ATOM 45740 N N . HIS A 1 134 ? 0.396 10.837 -3.348 1.00 0.00 ? ? ? ? ? 134 HIS A N 20 ATOM 45741 C CA . HIS A 1 134 ? 0.285 11.534 -4.618 1.00 0.00 ? ? ? ? ? 134 HIS A CA 20 ATOM 45742 C C . HIS A 1 134 ? -0.332 12.916 -4.393 1.00 0.00 ? ? ? ? ? 134 HIS A C 20 ATOM 45743 O O . HIS A 1 134 ? -1.405 13.213 -4.916 1.00 0.00 ? ? ? ? ? 134 HIS A O 20 ATOM 45744 C CB . HIS A 1 134 ? -0.495 10.695 -5.632 1.00 0.00 ? ? ? ? ? 134 HIS A CB 20 ATOM 45745 C CG . HIS A 1 134 ? -0.557 11.302 -7.013 1.00 0.00 ? ? ? ? ? 134 HIS A CG 20 ATOM 45746 N ND1 . HIS A 1 134 ? 0.389 11.043 -7.990 1.00 0.00 ? ? ? ? ? 134 HIS A ND1 20 ATOM 45747 C CD2 . HIS A 1 134 ? -1.462 12.156 -7.571 1.00 0.00 ? ? ? ? ? 134 HIS A CD2 20 ATOM 45748 C CE1 . HIS A 1 134 ? 0.060 11.718 -9.081 1.00 0.00 ? ? ? ? ? 134 HIS A CE1 20 ATOM 45749 N NE2 . HIS A 1 134 ? -1.088 12.408 -8.820 1.00 0.00 ? ? ? ? ? 134 HIS A NE2 20 ATOM 45750 H H . HIS A 1 134 ? -0.476 10.595 -2.921 1.00 0.00 ? ? ? ? ? 134 HIS A H 20 ATOM 45751 H HA . HIS A 1 134 ? 1.300 11.656 -4.997 1.00 0.00 ? ? ? ? ? 134 HIS A HA 20 ATOM 45752 H HB2 . HIS A 1 134 ? -0.036 9.708 -5.701 1.00 0.00 ? ? ? ? ? 134 HIS A 1HB 20 ATOM 45753 H HB3 . HIS A 1 134 ? -1.510 10.549 -5.264 1.00 0.00 ? ? ? ? ? 134 HIS A 2HB 20 ATOM 45754 H HD1 . HIS A 1 134 ? 1.187 10.448 -7.888 1.00 0.00 ? ? ? ? ? 134 HIS A HD1 20 ATOM 45755 H HD2 . HIS A 1 134 ? -2.343 12.564 -7.075 1.00 0.00 ? ? ? ? ? 134 HIS A HD2 20 ATOM 45756 H HE1 . HIS A 1 134 ? 0.609 11.721 -10.023 1.00 0.00 ? ? ? ? ? 134 HIS A HE1 20 ATOM 45757 N N . THR A 1 135 ? 0.373 13.724 -3.615 1.00 0.00 ? ? ? ? ? 135 THR A N 20 ATOM 45758 C CA . THR A 1 135 ? -0.092 15.067 -3.315 1.00 0.00 ? ? ? ? ? 135 THR A CA 20 ATOM 45759 C C . THR A 1 135 ? -0.303 15.860 -4.606 1.00 0.00 ? ? ? ? ? 135 THR A C 20 ATOM 45760 O O . THR A 1 135 ? 0.059 15.399 -5.688 1.00 0.00 ? ? ? ? ? 135 THR A O 20 ATOM 45761 C CB . THR A 1 135 ? 0.916 15.714 -2.362 1.00 0.00 ? ? ? ? ? 135 THR A CB 20 ATOM 45762 O OG1 . THR A 1 135 ? 2.143 15.688 -3.086 1.00 0.00 ? ? ? ? ? 135 THR A OG1 20 ATOM 45763 C CG2 . THR A 1 135 ? 1.192 14.853 -1.129 1.00 0.00 ? ? ? ? ? 135 THR A CG2 20 ATOM 45764 H H . THR A 1 135 ? 1.245 13.474 -3.194 1.00 0.00 ? ? ? ? ? 135 THR A H 20 ATOM 45765 H HA . THR A 1 135 ? -1.061 14.993 -2.823 1.00 0.00 ? ? ? ? ? 135 THR A HA 20 ATOM 45766 H HB . THR A 1 135 ? 0.593 16.715 -2.075 1.00 0.00 ? ? ? ? ? 135 THR A HB 20 ATOM 45767 H HG1 . THR A 1 135 ? 2.010 16.070 -4.000 1.00 0.00 ? ? ? ? ? 135 THR A HG1 20 ATOM 45768 H HG21 . THR A 1 135 ? 2.168 14.378 -1.228 1.00 0.00 ? ? ? ? ? 135 THR A 1HG2 20 ATOM 45769 H HG22 . THR A 1 135 ? 1.183 15.481 -0.238 1.00 0.00 ? ? ? ? ? 135 THR A 2HG2 20 ATOM 45770 H HG23 . THR A 1 135 ? 0.423 14.086 -1.041 1.00 0.00 ? ? ? ? ? 135 THR A 3HG2 20 ATOM 45771 N N . VAL A 1 136 ? -0.888 17.038 -4.451 1.00 0.00 ? ? ? ? ? 136 VAL A N 20 ATOM 45772 C CA . VAL A 1 136 ? -1.152 17.899 -5.591 1.00 0.00 ? ? ? ? ? 136 VAL A CA 20 ATOM 45773 C C . VAL A 1 136 ? -1.293 19.345 -5.111 1.00 0.00 ? ? ? ? ? 136 VAL A C 20 ATOM 45774 O O . VAL A 1 136 ? -2.264 20.022 -5.446 1.00 0.00 ? ? ? ? ? 136 VAL A O 20 ATOM 45775 C CB . VAL A 1 136 ? -2.381 17.399 -6.351 1.00 0.00 ? ? ? ? ? 136 VAL A CB 20 ATOM 45776 C CG1 . VAL A 1 136 ? -3.635 17.475 -5.477 1.00 0.00 ? ? ? ? ? 136 VAL A CG1 20 ATOM 45777 C CG2 . VAL A 1 136 ? -2.574 18.176 -7.655 1.00 0.00 ? ? ? ? ? 136 VAL A CG2 20 ATOM 45778 H H . VAL A 1 136 ? -1.179 17.406 -3.567 1.00 0.00 ? ? ? ? ? 136 VAL A H 20 ATOM 45779 H HA . VAL A 1 136 ? -0.292 17.834 -6.258 1.00 0.00 ? ? ? ? ? 136 VAL A HA 20 ATOM 45780 H HB . VAL A 1 136 ? -2.214 16.352 -6.607 1.00 0.00 ? ? ? ? ? 136 VAL A HB 20 ATOM 45781 H HG11 . VAL A 1 136 ? -3.426 18.080 -4.595 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG1 20 ATOM 45782 H HG12 . VAL A 1 136 ? -4.447 17.929 -6.045 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG1 20 ATOM 45783 H HG13 . VAL A 1 136 ? -3.925 16.471 -5.169 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG1 20 ATOM 45784 H HG21 . VAL A 1 136 ? -3.463 18.801 -7.578 1.00 0.00 ? ? ? ? ? 136 VAL A 1HG2 20 ATOM 45785 H HG22 . VAL A 1 136 ? -1.702 18.806 -7.835 1.00 0.00 ? ? ? ? ? 136 VAL A 2HG2 20 ATOM 45786 H HG23 . VAL A 1 136 ? -2.692 17.475 -8.482 1.00 0.00 ? ? ? ? ? 136 VAL A 3HG2 20 ATOM 45787 N N . GLU A 1 137 ? -0.310 19.776 -4.333 1.00 0.00 ? ? ? ? ? 137 GLU A N 20 ATOM 45788 C CA . GLU A 1 137 ? -0.313 21.129 -3.804 1.00 0.00 ? ? ? ? ? 137 GLU A CA 20 ATOM 45789 C C . GLU A 1 137 ? 1.092 21.522 -3.344 1.00 0.00 ? ? ? ? ? 137 GLU A C 20 ATOM 45790 O O . GLU A 1 137 ? 1.405 21.443 -2.156 1.00 0.00 ? ? ? ? ? 137 GLU A O 20 ATOM 45791 C CB . GLU A 1 137 ? -1.323 21.269 -2.664 1.00 0.00 ? ? ? ? ? 137 GLU A CB 20 ATOM 45792 C CG . GLU A 1 137 ? -1.809 22.714 -2.536 1.00 0.00 ? ? ? ? ? 137 GLU A CG 20 ATOM 45793 C CD . GLU A 1 137 ? -1.009 23.470 -1.473 1.00 0.00 ? ? ? ? ? 137 GLU A CD 20 ATOM 45794 O OE1 . GLU A 1 137 ? -1.624 23.820 -0.443 1.00 0.00 ? ? ? ? ? 137 GLU A OE1 20 ATOM 45795 O OE2 . GLU A 1 137 ? 0.198 23.682 -1.716 1.00 0.00 ? ? ? ? ? 137 GLU A OE2 20 ATOM 45796 H H . GLU A 1 137 ? 0.476 19.219 -4.066 1.00 0.00 ? ? ? ? ? 137 GLU A H 20 ATOM 45797 H HA . GLU A 1 137 ? -0.621 21.764 -4.634 1.00 0.00 ? ? ? ? ? 137 GLU A HA 20 ATOM 45798 H HB2 . GLU A 1 137 ? -2.173 20.610 -2.842 1.00 0.00 ? ? ? ? ? 137 GLU A 1HB 20 ATOM 45799 H HB3 . GLU A 1 137 ? -0.865 20.952 -1.726 1.00 0.00 ? ? ? ? ? 137 GLU A 2HB 20 ATOM 45800 H HG2 . GLU A 1 137 ? -1.713 23.220 -3.497 1.00 0.00 ? ? ? ? ? 137 GLU A 1HG 20 ATOM 45801 H HG3 . GLU A 1 137 ? -2.868 22.724 -2.276 1.00 0.00 ? ? ? ? ? 137 GLU A 2HG 20 ATOM 45802 N N . SER A 1 138 ? 1.902 21.936 -4.307 1.00 0.00 ? ? ? ? ? 138 SER A N 20 ATOM 45803 C CA . SER A 1 138 ? 3.266 22.341 -4.015 1.00 0.00 ? ? ? ? ? 138 SER A CA 20 ATOM 45804 C C . SER A 1 138 ? 3.647 23.552 -4.870 1.00 0.00 ? ? ? ? ? 138 SER A C 20 ATOM 45805 O O . SER A 1 138 ? 3.957 24.617 -4.339 1.00 0.00 ? ? ? ? ? 138 SER A O 20 ATOM 45806 C CB . SER A 1 138 ? 4.246 21.191 -4.258 1.00 0.00 ? ? ? ? ? 138 SER A CB 20 ATOM 45807 O OG . SER A 1 138 ? 5.019 20.895 -3.098 1.00 0.00 ? ? ? ? ? 138 SER A OG 20 ATOM 45808 H H . SER A 1 138 ? 1.640 21.997 -5.270 1.00 0.00 ? ? ? ? ? 138 SER A H 20 ATOM 45809 H HA . SER A 1 138 ? 3.270 22.603 -2.957 1.00 0.00 ? ? ? ? ? 138 SER A HA 20 ATOM 45810 H HB2 . SER A 1 138 ? 3.693 20.302 -4.562 1.00 0.00 ? ? ? ? ? 138 SER A 1HB 20 ATOM 45811 H HB3 . SER A 1 138 ? 4.912 21.450 -5.081 1.00 0.00 ? ? ? ? ? 138 SER A 2HB 20 ATOM 45812 H HG . SER A 1 138 ? 5.992 21.021 -3.294 1.00 0.00 ? ? ? ? ? 138 SER A HG 20 ATOM 45813 N N . SER A 1 139 ? 3.610 23.347 -6.178 1.00 0.00 ? ? ? ? ? 139 SER A N 20 ATOM 45814 C CA . SER A 1 139 ? 3.948 24.409 -7.111 1.00 0.00 ? ? ? ? ? 139 SER A CA 20 ATOM 45815 C C . SER A 1 139 ? 2.823 24.584 -8.133 1.00 0.00 ? ? ? ? ? 139 SER A C 20 ATOM 45816 O O . SER A 1 139 ? 2.295 25.682 -8.298 1.00 0.00 ? ? ? ? ? 139 SER A O 20 ATOM 45817 C CB . SER A 1 139 ? 5.271 24.118 -7.822 1.00 0.00 ? ? ? ? ? 139 SER A CB 20 ATOM 45818 O OG . SER A 1 139 ? 6.115 25.265 -7.869 1.00 0.00 ? ? ? ? ? 139 SER A OG 20 ATOM 45819 H H . SER A 1 139 ? 3.357 22.477 -6.601 1.00 0.00 ? ? ? ? ? 139 SER A H 20 ATOM 45820 H HA . SER A 1 139 ? 4.053 25.306 -6.501 1.00 0.00 ? ? ? ? ? 139 SER A HA 20 ATOM 45821 H HB2 . SER A 1 139 ? 5.788 23.308 -7.308 1.00 0.00 ? ? ? ? ? 139 SER A 1HB 20 ATOM 45822 H HB3 . SER A 1 139 ? 5.069 23.774 -8.837 1.00 0.00 ? ? ? ? ? 139 SER A 2HB 20 ATOM 45823 H HG . SER A 1 139 ? 7.068 24.994 -7.731 1.00 0.00 ? ? ? ? ? 139 SER A HG 20 ATOM 45824 N N . LYS A 1 140 ? 2.490 23.484 -8.793 1.00 0.00 ? ? ? ? ? 140 LYS A N 20 ATOM 45825 C CA . LYS A 1 140 ? 1.437 23.503 -9.795 1.00 0.00 ? ? ? ? ? 140 LYS A CA 20 ATOM 45826 C C . LYS A 1 140 ? 1.231 22.087 -10.338 1.00 0.00 ? ? ? ? ? 140 LYS A C 20 ATOM 45827 O O . LYS A 1 140 ? 2.177 21.304 -10.416 1.00 0.00 ? ? ? ? ? 140 LYS A O 20 ATOM 45828 C CB . LYS A 1 140 ? 1.747 24.537 -10.878 1.00 0.00 ? ? ? ? ? 140 LYS A CB 20 ATOM 45829 C CG . LYS A 1 140 ? 0.525 25.413 -11.165 1.00 0.00 ? ? ? ? ? 140 LYS A CG 20 ATOM 45830 C CD . LYS A 1 140 ? 0.934 26.871 -11.383 1.00 0.00 ? ? ? ? ? 140 LYS A CD 20 ATOM 45831 C CE . LYS A 1 140 ? 0.759 27.276 -12.848 1.00 0.00 ? ? ? ? ? 140 LYS A CE 20 ATOM 45832 N NZ . LYS A 1 140 ? 1.619 28.437 -13.171 1.00 0.00 ? ? ? ? ? 140 LYS A NZ 20 ATOM 45833 H H . LYS A 1 140 ? 2.924 22.595 -8.653 1.00 0.00 ? ? ? ? ? 140 LYS A H 20 ATOM 45834 H HA . LYS A 1 140 ? 0.520 23.819 -9.299 1.00 0.00 ? ? ? ? ? 140 LYS A HA 20 ATOM 45835 H HB2 . LYS A 1 140 ? 2.581 25.164 -10.562 1.00 0.00 ? ? ? ? ? 140 LYS A 1HB 20 ATOM 45836 H HB3 . LYS A 1 140 ? 2.058 24.031 -11.792 1.00 0.00 ? ? ? ? ? 140 LYS A 2HB 20 ATOM 45837 H HG2 . LYS A 1 140 ? 0.006 25.041 -12.048 1.00 0.00 ? ? ? ? ? 140 LYS A 1HG 20 ATOM 45838 H HG3 . LYS A 1 140 ? -0.176 25.349 -10.333 1.00 0.00 ? ? ? ? ? 140 LYS A 2HG 20 ATOM 45839 H HD2 . LYS A 1 140 ? 0.332 27.521 -10.748 1.00 0.00 ? ? ? ? ? 140 LYS A 1HD 20 ATOM 45840 H HD3 . LYS A 1 140 ? 1.974 27.009 -11.086 1.00 0.00 ? ? ? ? ? 140 LYS A 2HD 20 ATOM 45841 H HE2 . LYS A 1 140 ? 1.012 26.437 -13.497 1.00 0.00 ? ? ? ? ? 140 LYS A 1HE 20 ATOM 45842 H HE3 . LYS A 1 140 ? -0.284 27.525 -13.041 1.00 0.00 ? ? ? ? ? 140 LYS A 2HE 20 ATOM 45843 H HZ1 . LYS A 1 140 ? 2.503 28.113 -13.510 1.00 0.00 ? ? ? ? ? 140 LYS A 1HZ 20 ATOM 45844 H HZ2 . LYS A 1 140 ? 1.177 28.994 -13.874 1.00 0.00 ? ? ? ? ? 140 LYS A 2HZ 20 ATOM 45845 H HZ3 . LYS A 1 140 ? 1.759 28.988 -12.348 1.00 0.00 ? ? ? ? ? 140 LYS A 3HZ 20 ATOM 45846 N N . PRO A 1 141 ? -0.044 21.793 -10.708 1.00 0.00 ? ? ? ? ? 141 PRO A N 20 ATOM 45847 C CA . PRO A 1 141 ? -0.386 20.486 -11.242 1.00 0.00 ? ? ? ? ? 141 PRO A CA 20 ATOM 45848 C C . PRO A 1 141 ? 0.104 20.336 -12.683 1.00 0.00 ? ? ? ? ? 141 PRO A C 20 ATOM 45849 O O . PRO A 1 141 ? 0.875 19.428 -12.989 1.00 0.00 ? ? ? ? ? 141 PRO A O 20 ATOM 45850 C CB . PRO A 1 141 ? -1.898 20.393 -11.116 1.00 0.00 ? ? ? ? ? 141 PRO A CB 20 ATOM 45851 C CG . PRO A 1 141 ? -2.391 21.822 -10.951 1.00 0.00 ? ? ? ? ? 141 PRO A CG 20 ATOM 45852 C CD . PRO A 1 141 ? -1.189 22.695 -10.630 1.00 0.00 ? ? ? ? ? 141 PRO A CD 20 ATOM 45853 H HA . PRO A 1 141 ? 0.074 19.767 -10.720 1.00 0.00 ? ? ? ? ? 141 PRO A HA 20 ATOM 45854 H HB2 . PRO A 1 141 ? -2.336 19.928 -11.999 1.00 0.00 ? ? ? ? ? 141 PRO A 1HB 20 ATOM 45855 H HB3 . PRO A 1 141 ? -2.182 19.781 -10.260 1.00 0.00 ? ? ? ? ? 141 PRO A 2HB 20 ATOM 45856 H HG2 . PRO A 1 141 ? -2.879 22.164 -11.863 1.00 0.00 ? ? ? ? ? 141 PRO A 1HG 20 ATOM 45857 H HG3 . PRO A 1 141 ? -3.130 21.881 -10.152 1.00 0.00 ? ? ? ? ? 141 PRO A 2HG 20 ATOM 45858 H HD2 . PRO A 1 141 ? -1.096 23.517 -11.341 1.00 0.00 ? ? ? ? ? 141 PRO A 1HD 20 ATOM 45859 H HD3 . PRO A 1 141 ? -1.276 23.140 -9.639 1.00 0.00 ? ? ? ? ? 141 PRO A 2HD 20 ATOM 45860 N N . ASN A 1 142 ? -0.363 21.241 -13.531 1.00 0.00 ? ? ? ? ? 142 ASN A N 20 ATOM 45861 C CA . ASN A 1 142 ? 0.018 21.221 -14.932 1.00 0.00 ? ? ? ? ? 142 ASN A CA 20 ATOM 45862 C C . ASN A 1 142 ? 0.156 22.658 -15.440 1.00 0.00 ? ? ? ? ? 142 ASN A C 20 ATOM 45863 O O . ASN A 1 142 ? -0.241 23.602 -14.758 1.00 0.00 ? ? ? ? ? 142 ASN A O 20 ATOM 45864 C CB . ASN A 1 142 ? -1.043 20.519 -15.782 1.00 0.00 ? ? ? ? ? 142 ASN A CB 20 ATOM 45865 C CG . ASN A 1 142 ? -0.448 20.016 -17.098 1.00 0.00 ? ? ? ? ? 142 ASN A CG 20 ATOM 45866 O OD1 . ASN A 1 142 ? -0.331 20.739 -18.074 1.00 0.00 ? ? ? ? ? 142 ASN A OD1 20 ATOM 45867 N ND2 . ASN A 1 142 ? -0.079 18.738 -17.071 1.00 0.00 ? ? ? ? ? 142 ASN A ND2 20 ATOM 45868 H H . ASN A 1 142 ? -0.990 21.977 -13.274 1.00 0.00 ? ? ? ? ? 142 ASN A H 20 ATOM 45869 H HA . ASN A 1 142 ? 0.961 20.675 -14.965 1.00 0.00 ? ? ? ? ? 142 ASN A HA 20 ATOM 45870 H HB2 . ASN A 1 142 ? -1.465 19.682 -15.226 1.00 0.00 ? ? ? ? ? 142 ASN A 1HB 20 ATOM 45871 H HB3 . ASN A 1 142 ? -1.862 21.209 -15.990 1.00 0.00 ? ? ? ? ? 142 ASN A 2HB 20 ATOM 45872 H HD21 . ASN A 1 142 ? -0.202 18.200 -16.237 1.00 0.00 ? ? ? ? ? 142 ASN A 1HD2 20 ATOM 45873 H HD22 . ASN A 1 142 ? 0.322 18.316 -17.884 1.00 0.00 ? ? ? ? ? 142 ASN A 2HD2 20 ATOM 45874 N N . SER A 1 143 ? 0.720 22.779 -16.633 1.00 0.00 ? ? ? ? ? 143 SER A N 20 ATOM 45875 C CA . SER A 1 143 ? 0.914 24.085 -17.239 1.00 0.00 ? ? ? ? ? 143 SER A CA 20 ATOM 45876 C C . SER A 1 143 ? 1.104 23.937 -18.750 1.00 0.00 ? ? ? ? ? 143 SER A C 20 ATOM 45877 O O . SER A 1 143 ? 1.804 23.035 -19.206 1.00 0.00 ? ? ? ? ? 143 SER A O 20 ATOM 45878 C CB . SER A 1 143 ? 2.115 24.805 -16.622 1.00 0.00 ? ? ? ? ? 143 SER A CB 20 ATOM 45879 O OG . SER A 1 143 ? 1.890 26.207 -16.497 1.00 0.00 ? ? ? ? ? 143 SER A OG 20 ATOM 45880 H H . SER A 1 143 ? 1.040 22.006 -17.181 1.00 0.00 ? ? ? ? ? 143 SER A H 20 ATOM 45881 H HA . SER A 1 143 ? 0.004 24.644 -17.020 1.00 0.00 ? ? ? ? ? 143 SER A HA 20 ATOM 45882 H HB2 . SER A 1 143 ? 2.325 24.383 -15.639 1.00 0.00 ? ? ? ? ? 143 SER A 1HB 20 ATOM 45883 H HB3 . SER A 1 143 ? 2.997 24.633 -17.238 1.00 0.00 ? ? ? ? ? 143 SER A 2HB 20 ATOM 45884 H HG . SER A 1 143 ? 0.945 26.378 -16.219 1.00 0.00 ? ? ? ? ? 143 SER A HG 20 ATOM 45885 N N . LEU A 1 144 ? 0.467 24.837 -19.485 1.00 0.00 ? ? ? ? ? 144 LEU A N 20 ATOM 45886 C CA . LEU A 1 144 ? 0.556 24.819 -20.935 1.00 0.00 ? ? ? ? ? 144 LEU A CA 20 ATOM 45887 C C . LEU A 1 144 ? 1.946 25.296 -21.362 1.00 0.00 ? ? ? ? ? 144 LEU A C 20 ATOM 45888 O O . LEU A 1 144 ? 2.092 26.396 -21.893 1.00 0.00 ? ? ? ? ? 144 LEU A O 20 ATOM 45889 C CB . LEU A 1 144 ? -0.588 25.625 -21.553 1.00 0.00 ? ? ? ? ? 144 LEU A CB 20 ATOM 45890 C CG . LEU A 1 144 ? -1.756 24.811 -22.112 1.00 0.00 ? ? ? ? ? 144 LEU A CG 20 ATOM 45891 C CD1 . LEU A 1 144 ? -1.308 23.948 -23.293 1.00 0.00 ? ? ? ? ? 144 LEU A CD1 20 ATOM 45892 C CD2 . LEU A 1 144 ? -2.420 23.978 -21.013 1.00 0.00 ? ? ? ? ? 144 LEU A CD2 20 ATOM 45893 H H . LEU A 1 144 ? -0.101 25.568 -19.106 1.00 0.00 ? ? ? ? ? 144 LEU A H 20 ATOM 45894 H HA . LEU A 1 144 ? 0.432 23.785 -21.256 1.00 0.00 ? ? ? ? ? 144 LEU A HA 20 ATOM 45895 H HB2 . LEU A 1 144 ? -0.975 26.307 -20.796 1.00 0.00 ? ? ? ? ? 144 LEU A 1HB 20 ATOM 45896 H HB3 . LEU A 1 144 ? -0.181 26.238 -22.357 1.00 0.00 ? ? ? ? ? 144 LEU A 2HB 20 ATOM 45897 H HG . LEU A 1 144 ? -2.508 25.505 -22.488 1.00 0.00 ? ? ? ? ? 144 LEU A HG 20 ATOM 45898 H HD11 . LEU A 1 144 ? -0.257 24.145 -23.509 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD1 20 ATOM 45899 H HD12 . LEU A 1 144 ? -1.437 22.895 -23.044 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD1 20 ATOM 45900 H HD13 . LEU A 1 144 ? -1.910 24.190 -24.169 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD1 20 ATOM 45901 H HD21 . LEU A 1 144 ? -3.421 24.364 -20.820 1.00 0.00 ? ? ? ? ? 144 LEU A 1HD2 20 ATOM 45902 H HD22 . LEU A 1 144 ? -2.487 22.939 -21.336 1.00 0.00 ? ? ? ? ? 144 LEU A 2HD2 20 ATOM 45903 H HD23 . LEU A 1 144 ? -1.825 24.038 -20.102 1.00 0.00 ? ? ? ? ? 144 LEU A 3HD2 20 ATOM 45904 N N . MET A 1 145 ? 2.931 24.445 -21.115 1.00 0.00 ? ? ? ? ? 145 MET A N 20 ATOM 45905 C CA . MET A 1 145 ? 4.303 24.766 -21.467 1.00 0.00 ? ? ? ? ? 145 MET A CA 20 ATOM 45906 C C . MET A 1 145 ? 5.010 23.555 -22.080 1.00 0.00 ? ? ? ? ? 145 MET A C 20 ATOM 45907 O O . MET A 1 145 ? 4.472 22.449 -22.073 1.00 0.00 ? ? ? ? ? 145 MET A O 20 ATOM 45908 C CB . MET A 1 145 ? 5.059 25.220 -20.217 1.00 0.00 ? ? ? ? ? 145 MET A CB 20 ATOM 45909 C CG . MET A 1 145 ? 5.179 24.079 -19.205 1.00 0.00 ? ? ? ? ? 145 MET A CG 20 ATOM 45910 S SD . MET A 1 145 ? 6.227 24.574 -17.847 1.00 0.00 ? ? ? ? ? 145 MET A SD 20 ATOM 45911 C CE . MET A 1 145 ? 6.497 22.990 -17.070 1.00 0.00 ? ? ? ? ? 145 MET A CE 20 ATOM 45912 H H . MET A 1 145 ? 2.803 23.552 -20.683 1.00 0.00 ? ? ? ? ? 145 MET A H 20 ATOM 45913 H HA . MET A 1 145 ? 4.237 25.567 -22.203 1.00 0.00 ? ? ? ? ? 145 MET A HA 20 ATOM 45914 H HB2 . MET A 1 145 ? 6.053 25.570 -20.495 1.00 0.00 ? ? ? ? ? 145 MET A 1HB 20 ATOM 45915 H HB3 . MET A 1 145 ? 4.540 26.063 -19.760 1.00 0.00 ? ? ? ? ? 145 MET A 2HB 20 ATOM 45916 H HG2 . MET A 1 145 ? 4.192 23.806 -18.832 1.00 0.00 ? ? ? ? ? 145 MET A 1HG 20 ATOM 45917 H HG3 . MET A 1 145 ? 5.592 23.194 -19.689 1.00 0.00 ? ? ? ? ? 145 MET A 2HG 20 ATOM 45918 H HE1 . MET A 1 145 ? 6.822 22.269 -17.819 1.00 0.00 ? ? ? ? ? 145 MET A 1HE 20 ATOM 45919 H HE2 . MET A 1 145 ? 7.265 23.088 -16.302 1.00 0.00 ? ? ? ? ? 145 MET A 2HE 20 ATOM 45920 H HE3 . MET A 1 145 ? 5.569 22.647 -16.613 1.00 0.00 ? ? ? ? ? 145 MET A 3HE 20 ATOM 45921 N N . LEU A 1 146 ? 6.205 23.805 -22.594 1.00 0.00 ? ? ? ? ? 146 LEU A N 20 ATOM 45922 C CA . LEU A 1 146 ? 6.991 22.749 -23.209 1.00 0.00 ? ? ? ? ? 146 LEU A CA 20 ATOM 45923 C C . LEU A 1 146 ? 7.022 21.535 -22.279 1.00 0.00 ? ? ? ? ? 146 LEU A C 20 ATOM 45924 O O . LEU A 1 146 ? 7.193 21.680 -21.070 1.00 0.00 ? ? ? ? ? 146 LEU A O 20 ATOM 45925 C CB . LEU A 1 146 ? 8.379 23.267 -23.592 1.00 0.00 ? ? ? ? ? 146 LEU A CB 20 ATOM 45926 C CG . LEU A 1 146 ? 8.420 24.316 -24.705 1.00 0.00 ? ? ? ? ? 146 LEU A CG 20 ATOM 45927 C CD1 . LEU A 1 146 ? 9.028 25.626 -24.202 1.00 0.00 ? ? ? ? ? 146 LEU A CD1 20 ATOM 45928 C CD2 . LEU A 1 146 ? 9.154 23.779 -25.936 1.00 0.00 ? ? ? ? ? 146 LEU A CD2 20 ATOM 45929 H H . LEU A 1 146 ? 6.636 24.708 -22.595 1.00 0.00 ? ? ? ? ? 146 LEU A H 20 ATOM 45930 H HA . LEU A 1 146 ? 6.488 22.464 -24.133 1.00 0.00 ? ? ? ? ? 146 LEU A HA 20 ATOM 45931 H HB2 . LEU A 1 146 ? 8.844 23.692 -22.702 1.00 0.00 ? ? ? ? ? 146 LEU A 1HB 20 ATOM 45932 H HB3 . LEU A 1 146 ? 8.991 22.418 -23.896 1.00 0.00 ? ? ? ? ? 146 LEU A 2HB 20 ATOM 45933 H HG . LEU A 1 146 ? 7.396 24.532 -25.009 1.00 0.00 ? ? ? ? ? 146 LEU A HG 20 ATOM 45934 H HD11 . LEU A 1 146 ? 8.246 26.241 -23.755 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD1 20 ATOM 45935 H HD12 . LEU A 1 146 ? 9.791 25.410 -23.455 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD1 20 ATOM 45936 H HD13 . LEU A 1 146 ? 9.479 26.162 -25.037 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD1 20 ATOM 45937 H HD21 . LEU A 1 146 ? 9.093 22.691 -25.949 1.00 0.00 ? ? ? ? ? 146 LEU A 1HD2 20 ATOM 45938 H HD22 . LEU A 1 146 ? 8.691 24.180 -26.838 1.00 0.00 ? ? ? ? ? 146 LEU A 2HD2 20 ATOM 45939 H HD23 . LEU A 1 146 ? 10.199 24.085 -25.898 1.00 0.00 ? ? ? ? ? 146 LEU A 3HD2 20 ATOM 45940 N N . SER A 1 147 ? 6.855 20.365 -22.879 1.00 0.00 ? ? ? ? ? 147 SER A N 20 ATOM 45941 C CA . SER A 1 147 ? 6.862 19.127 -22.119 1.00 0.00 ? ? ? ? ? 147 SER A CA 20 ATOM 45942 C C . SER A 1 147 ? 6.673 17.935 -23.060 1.00 0.00 ? ? ? ? ? 147 SER A C 20 ATOM 45943 O O . SER A 1 147 ? 6.211 18.097 -24.188 1.00 0.00 ? ? ? ? ? 147 SER A O 20 ATOM 45944 C CB . SER A 1 147 ? 5.773 19.134 -21.045 1.00 0.00 ? ? ? ? ? 147 SER A CB 20 ATOM 45945 O OG . SER A 1 147 ? 6.027 18.174 -20.022 1.00 0.00 ? ? ? ? ? 147 SER A OG 20 ATOM 45946 H H . SER A 1 147 ? 6.717 20.257 -23.863 1.00 0.00 ? ? ? ? ? 147 SER A H 20 ATOM 45947 H HA . SER A 1 147 ? 7.842 19.086 -21.643 1.00 0.00 ? ? ? ? ? 147 SER A HA 20 ATOM 45948 H HB2 . SER A 1 147 ? 5.708 20.127 -20.601 1.00 0.00 ? ? ? ? ? 147 SER A 1HB 20 ATOM 45949 H HB3 . SER A 1 147 ? 4.808 18.926 -21.506 1.00 0.00 ? ? ? ? ? 147 SER A 2HB 20 ATOM 45950 H HG . SER A 1 147 ? 5.177 17.950 -19.545 1.00 0.00 ? ? ? ? ? 147 SER A HG 20 ATOM 45951 N N . GLY A 1 148 ? 7.038 16.764 -22.560 1.00 0.00 ? ? ? ? ? 148 GLY A N 20 ATOM 45952 C CA . GLY A 1 148 ? 6.914 15.545 -23.341 1.00 0.00 ? ? ? ? ? 148 GLY A CA 20 ATOM 45953 C C . GLY A 1 148 ? 7.221 14.313 -22.487 1.00 0.00 ? ? ? ? ? 148 GLY A C 20 ATOM 45954 O O . GLY A 1 148 ? 7.995 14.390 -21.535 1.00 0.00 ? ? ? ? ? 148 GLY A O 20 ATOM 45955 H H . GLY A 1 148 ? 7.413 16.640 -21.641 1.00 0.00 ? ? ? ? ? 148 GLY A H 20 ATOM 45956 H HA2 . GLY A 1 148 ? 5.905 15.470 -23.746 1.00 0.00 ? ? ? ? ? 148 GLY A 1HA 20 ATOM 45957 H HA3 . GLY A 1 148 ? 7.597 15.582 -24.190 1.00 0.00 ? ? ? ? ? 148 GLY A 2HA 20 ATOM 45958 N N . PRO A 1 149 ? 6.580 13.175 -22.869 1.00 0.00 ? ? ? ? ? 149 PRO A N 20 ATOM 45959 C CA . PRO A 1 149 ? 6.776 11.929 -22.150 1.00 0.00 ? ? ? ? ? 149 PRO A CA 20 ATOM 45960 C C . PRO A 1 149 ? 8.137 11.313 -22.479 1.00 0.00 ? ? ? ? ? 149 PRO A C 20 ATOM 45961 O O . PRO A 1 149 ? 8.918 11.893 -23.232 1.00 0.00 ? ? ? ? ? 149 PRO A O 20 ATOM 45962 C CB . PRO A 1 149 ? 5.609 11.047 -22.565 1.00 0.00 ? ? ? ? ? 149 PRO A CB 20 ATOM 45963 C CG . PRO A 1 149 ? 5.064 11.654 -23.848 1.00 0.00 ? ? ? ? ? 149 PRO A CG 20 ATOM 45964 C CD . PRO A 1 149 ? 5.655 13.047 -23.992 1.00 0.00 ? ? ? ? ? 149 PRO A CD 20 ATOM 45965 H HA . PRO A 1 149 ? 6.782 12.094 -21.163 1.00 0.00 ? ? ? ? ? 149 PRO A HA 20 ATOM 45966 H HB2 . PRO A 1 149 ? 5.935 10.019 -22.727 1.00 0.00 ? ? ? ? ? 149 PRO A 1HB 20 ATOM 45967 H HB3 . PRO A 1 149 ? 4.844 11.020 -21.789 1.00 0.00 ? ? ? ? ? 149 PRO A 2HB 20 ATOM 45968 H HG2 . PRO A 1 149 ? 5.329 11.036 -24.705 1.00 0.00 ? ? ? ? ? 149 PRO A 1HG 20 ATOM 45969 H HG3 . PRO A 1 149 ? 3.976 11.703 -23.814 1.00 0.00 ? ? ? ? ? 149 PRO A 2HG 20 ATOM 45970 H HD2 . PRO A 1 149 ? 6.172 13.161 -24.945 1.00 0.00 ? ? ? ? ? 149 PRO A 1HD 20 ATOM 45971 H HD3 . PRO A 1 149 ? 4.880 13.812 -23.956 1.00 0.00 ? ? ? ? ? 149 PRO A 2HD 20 ATOM 45972 N N . SER A 1 150 ? 8.380 10.147 -21.899 1.00 0.00 ? ? ? ? ? 150 SER A N 20 ATOM 45973 C CA . SER A 1 150 ? 9.634 9.447 -22.122 1.00 0.00 ? ? ? ? ? 150 SER A CA 20 ATOM 45974 C C . SER A 1 150 ? 9.367 7.960 -22.363 1.00 0.00 ? ? ? ? ? 150 SER A C 20 ATOM 45975 O O . SER A 1 150 ? 8.338 7.434 -21.941 1.00 0.00 ? ? ? ? ? 150 SER A O 20 ATOM 45976 C CB . SER A 1 150 ? 10.585 9.631 -20.938 1.00 0.00 ? ? ? ? ? 150 SER A CB 20 ATOM 45977 O OG . SER A 1 150 ? 10.205 8.834 -19.819 1.00 0.00 ? ? ? ? ? 150 SER A OG 20 ATOM 45978 H H . SER A 1 150 ? 7.739 9.682 -21.288 1.00 0.00 ? ? ? ? ? 150 SER A H 20 ATOM 45979 H HA . SER A 1 150 ? 10.067 9.907 -23.010 1.00 0.00 ? ? ? ? ? 150 SER A HA 20 ATOM 45980 H HB2 . SER A 1 150 ? 11.598 9.368 -21.243 1.00 0.00 ? ? ? ? ? 150 SER A 1HB 20 ATOM 45981 H HB3 . SER A 1 150 ? 10.603 10.681 -20.646 1.00 0.00 ? ? ? ? ? 150 SER A 2HB 20 ATOM 45982 H HG . SER A 1 150 ? 9.515 9.313 -19.277 1.00 0.00 ? ? ? ? ? 150 SER A HG 20 ATOM 45983 N N . SER A 1 151 ? 10.311 7.324 -23.041 1.00 0.00 ? ? ? ? ? 151 SER A N 20 ATOM 45984 C CA . SER A 1 151 ? 10.191 5.908 -23.343 1.00 0.00 ? ? ? ? ? 151 SER A CA 20 ATOM 45985 C C . SER A 1 151 ? 11.441 5.422 -24.079 1.00 0.00 ? ? ? ? ? 151 SER A C 20 ATOM 45986 O O . SER A 1 151 ? 12.199 6.225 -24.620 1.00 0.00 ? ? ? ? ? 151 SER A O 20 ATOM 45987 C CB . SER A 1 151 ? 8.940 5.627 -24.178 1.00 0.00 ? ? ? ? ? 151 SER A CB 20 ATOM 45988 O OG . SER A 1 151 ? 8.927 6.379 -25.389 1.00 0.00 ? ? ? ? ? 151 SER A OG 20 ATOM 45989 H H . SER A 1 151 ? 11.145 7.759 -23.380 1.00 0.00 ? ? ? ? ? 151 SER A H 20 ATOM 45990 H HA . SER A 1 151 ? 10.100 5.413 -22.376 1.00 0.00 ? ? ? ? ? 151 SER A HA 20 ATOM 45991 H HB2 . SER A 1 151 ? 8.892 4.563 -24.411 1.00 0.00 ? ? ? ? ? 151 SER A 1HB 20 ATOM 45992 H HB3 . SER A 1 151 ? 8.052 5.866 -23.593 1.00 0.00 ? ? ? ? ? 151 SER A 2HB 20 ATOM 45993 H HG . SER A 1 151 ? 9.496 7.195 -25.291 1.00 0.00 ? ? ? ? ? 151 SER A HG 20 ATOM 45994 N N . GLY A 1 152 ? 11.618 4.109 -24.075 1.00 0.00 ? ? ? ? ? 152 GLY A N 20 ATOM 45995 C CA . GLY A 1 152 ? 12.763 3.506 -24.736 1.00 0.00 ? ? ? ? ? 152 GLY A CA 20 ATOM 45996 C C . GLY A 1 152 ? 13.977 3.470 -23.805 1.00 0.00 ? ? ? ? ? 152 GLY A C 20 ATOM 45997 O O . GLY A 1 152 ? 15.008 4.071 -24.100 1.00 0.00 ? ? ? ? ? 152 GLY A O 20 ATOM 45998 H H . GLY A 1 152 ? 10.997 3.462 -23.633 1.00 0.00 ? ? ? ? ? 152 GLY A H 20 ATOM 45999 H HA2 . GLY A 1 152 ? 12.513 2.494 -25.053 1.00 0.00 ? ? ? ? ? 152 GLY A 1HA 20 ATOM 46000 H HA3 . GLY A 1 152 ? 13.007 4.071 -25.635 1.00 0.00 ? ? ? ? ? 152 GLY A 2HA 20 # # pycifrw-4.4.6/tests/2d25.ralf.cif000066400000000000000000001713161452033532300164450ustar00rootroot00000000000000 ################################################### # # # Converted from PDB format to CIF format by # # pdb2cif version 2.3.7 07 Mar 1999 # # by # # P.E. Bourne, H.J. Bernstein and F.C. Bernstein # # # # http://www.bernstein-plus-sons.com/software # # /pdb2cif # # *** See the remarks at the end of this *** # # *** file for information on conversion *** # # *** of this entry and on the program *** # # *** pdb2cif *** # # Please report problems to: # # pdb2cif@bernstein-plus-sons.com # ################################################### data_2D25 _entry.id 2D25 ################## # # # STRUCT # # # ################## loop_ _struct.entry_id _struct.title 2D25 ; Compound:: /DNA$ (B, 5'-$D(*CP*CP*AP*GP*GP*CPM==5==*CP*TP*GP*G)-3') Source:: SYNTHETIC /DNA$ ; #################### # # # AUDIT_AUTHOR # # # #################### loop_ _audit_author.name 'Heinemann, U.' 'Hahn, M.' loop_ _citation.id _citation.coordinate_linkage _citation.title _citation.country _citation.journal_abbrev _citation.journal_volume _citation.journal_issue _citation.page_first _citation.year _citation.journal_id_ASTM _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_title _citation.book_publisher _citation.book_id_ISBN _citation.details primary yes ; C-*C-*A-*G-*G-*C-M==5==*C-*T-*G-*G: HELICAL FINE STRUCTURE, HYDRATION, AND COMPARISON WITH C-*C-*A-*G-*G-*C-*C-*T-*G-*G ; US 'J.BIOL.CHEM. ' 267 ? 7332 1992 'JBCHA3 ' '0021-9258 ' 071 ? ? ? ? 1 no ; DNA HELIX STRUCTURE AND REFINEMENT ALGORITHM: COMPARISON OF MODELS FOR D(CCAGGCM==5==CTGG) DERIVED FROM NUCLSQ, TNT, AND X-PLOR ; ? 'TO BE PUBLISHED ' ? ? ? ? ' ' ' ' 353 ? ? ? ? 2 no ; THE CONFORMATION OF A /B-DNA$ DECAMER IS MAINLY DETERMINED BY ITS SEQUENCE AND NOT BY CRYSTAL ENVIRONMENT ; UK '/EMBO$ J. ' 10 ? 35 1991 'EMJODG ' '0261-4189 ' 897 ? ? ? ? 3 no ; CRYSTALLOGRAPHIC STUDY OF ONE TURN OF G(SLASH)*C-RICH /B-DNA$ ; UK 'J.MOL.BIOL. ' 210 ? 369 1989 'JMOBAK ' '0022-2836 ' 070 ? ? ? ? 4 no ; STRUCTURAL FEATURES OF G(SLASH)*C-*RICH /DNA$ GOING *A OR B ; ? ? 3 ? 39 1990 ? ? 810 ; STRUCTURE AND METHODS. /DNA$ AND /RNA$ ; ; ADENINE PRESS, ALBANY, NY ; '0-940030-31-4 ' ? 5 no SEQUENCE-STRUCTURE CODE ; US ; NUCLEOSIDES AND NUCLEOTIDES ; 9 ? 349 1990 'NUNUD5 ' '0732-8311 ' 653 ? ? ? ? loop_ _citation_editor.citation_id _citation_editor.name 4 'Sarma, R.H.' 4 'Sarma, M.H.' loop_ _citation_author.citation_id _citation_author.name primary 'Heinemann, U.' primary 'Hahn, M.' 1 'Hahn, M.' 1 'Heinemann, U.' 2 'Heinemann, U.' 2 'Alings, C.' 3 'Heinemann, U.' 3 'Alings, C.' 4 'Heinemann, U.' 4 'Alings, C.' 4 'Lauble, H.' 5 'Heinemann, U.' 5 'Alings, C.' 5 'Lauble, H.' _reflns.entry_id 2D25 _reflns.d_resolution_high 1.8 loop_ _database_PDB_remark.id _database_PDB_remark.text 3 ; REFINEMENT. STEREOCHEMICALLY RESTRAINED LEAST-SQUARES REFINEMENT WITH PROGRAM *NUCLIN/NUCLSQ* (E.WESTHOF, P.DUMAS,D.MORAS,J.MOL.BIOL.,V. 184, P. 119, 1985). THE R VALUE IS 0.174 FOR 3799 REFLECTIONS IN THE RESOLUTION RANGE 8.0 TO 1.75 ANGSTROMS WITH FOBS .GT. 2.0*SIGMA(FOBS). NUMBER OF DNA ATOMS 406 NUMBER OF SOLVENT ATOMS 72 RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE WEIGHTS OF THE CORRESPONDING RESTRAINTS) DISTANCE RESTRAINTS (ANGSTROMS) SUGAR-BASE BOND DISTANCE 0.016(0.025) SUGAR-BASE BOND ANGLE DISTANCE 0.040(0.040) PHOSPHATE BOND DISTANCE 0.045(0.040) PHOSPHATE BOND ANGLE DISTANCE 0.064(0.060) PLANE RESTRAINT (ANGSTROMS) 0.025(0.030) CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.087(0.100) NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) SINGLE TORSION CONTACT 0.143(0.250) MULTIPLE TORSION CONTACT 0.200(0.250) ISOTROPIC THERMAL FACTOR RESTRAINTS (ANGSTROMS**2) SUGAR-BASE BOND 2.82(3.00) SUGAR-BASE ANGLE 4.28(5.00) PHOSPHATE BOND 2.98(5.00) PHOSPHATE BOND ANGLE 4.05(5.00) ; 4 ; CYTIDINES C A 7 AND C B 17 IN THIS STRUCTURE CONTAIN A METHYL GROUP BONDED TO C5 AND ARE REPRESENTED BY +C (MODIFIED CYTIDINE) ON THE SEQRES AND ATOM RECORDS BELOW. THE METHYL CARBONS ARE PRESENTED AS HETATMS AT THE END OF EACH CHAIN. ; 5 ; THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE MOIETY RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING OXYGEN ATOM IS LABELLED O4* INSTEAD OF O1*. ; 6 ; THE HYDROGEN BONDS BETWEEN BASE PAIRS IN THIS ENTRY FOLLOW THE CONVENTIONAL WATSON-CRICK HYDROGEN BONDING PATTERN. THEY HAVE NOT BEEN PRESENTED ON *CONECT* RECORDS IN THIS ENTRY. ; 7 ; THE STRUCTURE DESCRIBED IN THIS ENTRY IS A METHYLATED DERIVATIVE OF THAT DESCRIBED IN PROTEIN DATA BANK ENTRY 1BD1. ; 8 ; PROTEIN DATA BANK ENTRY 2D25 PRESENTS THIS STRUCTURE REFINED USING NUCLSQ. PROTEIN DATA BANK ENTRY 122D PRESENTS THIS STRUCTURE REFINED USING TNT. PROTEIN DATA BANK ENTRY 123D PRESENTS THIS STRUCTURE REFINED USING USING XPLOR. ; 9 ; STRUCTURE FACTORS CORRESPONDING TO THIS ENTRY ARE AVAILABLE FROM THE PROTEIN DATA BANK AS A SEPARATE ENTRY. ; 10 ; CORRECTION. UPDATE JRNL REFERENCE TO REFLECT PUBLICATION. INSERT NEW PUBLICATION AS REFERENCE 1 AND RENUMBER THE OTHERS. ADD NEW REMARK 8 AND RENUMBER FOLLOWING REMARK. CORRECT SCALE RECORDS. 15-JUL-93. ; 11 ; CORRECTION. INSERT MISSING HET AND FORMUL RECORDS FOR HET GROUP MO5. 15-JAN-95. ; _cell.entry_id 2D25 _cell.length_a 53.770 _cell.length_b 53.770 _cell.length_c 34.350 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 120.00 _cell.volume 111035.1 _cell.details ? _cell.Z_PDB 6 _symmetry.entry_id 2D25 _symmetry.space_group_name_H-M 'P 6 ' #################### # # # AUDIT # # # #################### _audit.revision_id 2D25B _audit.creation_date 1992-01-15 _audit.update_record ; 1993-07-15 PDB revision 2D25A 1995-01-15 PDB revision 2D25B 1999-03-23 Converted to mmCIF format by pdb2cif.pl 2.3.7 ; ########################## # # # ENTITY_POLY_SEQ # # # ########################## loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 C 1 2 C 1 3 A 1 4 G 1 5 G 1 6 C 1 7 +C 1 8 T 1 9 G 1 10 G # *** WARNING *** chain A residue 7 C5M not aligned to sequence # *** WARNING *** chain B residue 17 C5M not aligned to sequence loop_ _entity.id _entity.type _entity.details 1 polymer ; Nucleic Acid chain: A, B ; 3 non-polymer 'het group MO5' 4 water 'HOH' loop_ _struct_asym.entity_id _struct_asym.id 1 A 1 B 3 MO5 4 HOH #################### # # # CHEM_COMP # # # #################### loop_ _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.formula _chem_comp.name C5M no ; C1 H3 ; ; METHYL GROUP ; C5M no ; C1 H3 ; ; METHYL GROUP ; MO5 no ; H10 O5 MG1 ++ ; ; MAGNESIUM ION, 5 WATERS COORDINATED ; HOH no ; 80(H2 O1) ; ; ; A yes 'C10 H14 N5 O7 P1' "Adenosine" C yes 'C9 H14 N3 O8 P1' "Cytidine" +C yes . "Modified Cytidine" G yes 'C10 H14 N5 O8 P1' "Guanosine" T yes 'C10 H15 N2 O8 P1' "Thymidine" ###################### # # # ATOM_SITES # # # ###################### loop_ _database_pdb_matrix.entry_id _database_pdb_matrix.origx[1][1] _database_pdb_matrix.origx[1][2] _database_pdb_matrix.origx[1][3] _database_pdb_matrix.origx_vector[1] _database_pdb_matrix.origx[2][1] _database_pdb_matrix.origx[2][2] _database_pdb_matrix.origx[2][3] _database_pdb_matrix.origx_vector[2] _database_pdb_matrix.origx[3][1] _database_pdb_matrix.origx[3][2] _database_pdb_matrix.origx[3][3] _database_pdb_matrix.origx_vector[3] 2D25 1.000000 0.000000 0.000000 0.00000 0.000000 1.000000 0.000000 0.00000 0.000000 0.000000 1.000000 0.00000 loop_ _atom_sites.entry_id _atom_sites.cartn_transform_axes _atom_sites.fract_transf_matrix[1][1] _atom_sites.fract_transf_matrix[1][2] _atom_sites.fract_transf_matrix[1][3] _atom_sites.fract_transf_vector[1] _atom_sites.fract_transf_matrix[2][1] _atom_sites.fract_transf_matrix[2][2] _atom_sites.fract_transf_matrix[2][3] _atom_sites.fract_transf_vector[2] _atom_sites.fract_transf_matrix[3][1] _atom_sites.fract_transf_matrix[3][2] _atom_sites.fract_transf_matrix[3][3] _atom_sites.fract_transf_vector[3] 2D25 'See _atom_sites.fract_transf_matrix[i][j]' 0.018598 0.010737 0.000000 0.00000 0.000000 0.021475 0.000000 0.00000 0.000000 0.000000 0.029112 0.00000 ###################### # # # ATOM_SITES_FOOTNOTE# # # ###################### loop_ _atom_sites_footnote.id _atom_sites_footnote.text 1 ; CYTIDINES C A 7 AND C B 17 IN THIS STRUCTURE CONTAIN A METHYL GROUP BONDED TO C5 AND ARE REPRESENTED BY +C (MODIFIED CYTIDINE) ON THE SEQRES AND ATOM RECORDS BELOW. THE METHYL CARBONS ARE PRESENTED AS HETATMS AT THE END OF EACH CHAIN. ; #################### # # # ATOM_SITE # # # #################### loop_ _atom_site.label_seq_id _atom_site.group_PDB _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.auth_seq_id _atom_site.label_alt_id _atom_site.cartn_x _atom_site.cartn_y _atom_site.cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.footnote_id _atom_site.label_entity_id _atom_site.id 1 ATOM O O5* C A 1 . 15.924 0.116 21.634 1.00 54.79 . 1 5 1 ATOM C C5* C A 1 . 15.628 -0.806 20.538 1.00 51.11 . 1 6 1 ATOM C C4* C A 1 . 14.504 -0.284 19.683 1.00 46.09 . 1 7 1 ATOM O O4* C A 1 . 14.636 1.080 19.260 1.00 40.51 . 1 8 1 ATOM C C3* C A 1 . 14.402 -0.964 18.295 1.00 43.56 . 1 9 1 ATOM O O3* C A 1 . 13.235 -0.545 17.635 1.00 45.94 . 1 10 1 ATOM C C2* C A 1 . 15.741 -0.405 17.780 1.00 38.84 . 1 11 1 ATOM C C1* C A 1 . 15.470 1.090 18.102 1.00 33.58 . 1 12 1 ATOM N N1 C A 1 . 16.717 1.853 18.236 1.00 28.39 . 1 13 1 ATOM C C2 C A 1 . 16.591 3.227 18.467 1.00 24.36 . 1 14 1 ATOM O O2 C A 1 . 15.499 3.721 18.676 1.00 23.70 . 1 15 1 ATOM N N3 C A 1 . 17.701 3.977 18.467 1.00 23.54 . 1 16 1 ATOM C C4 C A 1 . 18.938 3.427 18.202 1.00 23.21 . 1 17 1 ATOM N N4 C A 1 . 19.970 4.265 18.236 1.00 24.55 . 1 18 1 ATOM C C5 C A 1 . 19.067 2.049 17.934 1.00 26.32 . 1 19 1 ATOM C C6 C A 1 . 17.940 1.327 17.951 1.00 24.64 . 1 20 2 ATOM P P C A 2 . 11.856 -0.941 17.010 1.00 49.75 . 1 21 2 ATOM O O1P C A 2 . 12.208 -1.867 15.835 1.00 52.08 . 1 22 2 ATOM O O2P C A 2 . 10.719 -1.458 17.848 1.00 51.03 . 1 23 2 ATOM O O5* C A 2 . 11.179 0.438 16.364 1.00 45.79 . 1 24 2 ATOM C C5* C A 2 . 11.622 1.718 16.886 1.00 36.90 . 1 25 2 ATOM C C4* C A 2 . 11.270 2.775 15.863 1.00 30.13 . 1 26 2 ATOM O O4* C A 2 . 12.381 3.655 15.698 1.00 29.01 . 1 27 2 ATOM C C3* C A 2 . 10.940 2.305 14.441 1.00 27.90 . 1 28 2 ATOM O O3* C A 2 . 10.157 3.222 13.719 1.00 28.81 . 1 29 2 ATOM C C2* C A 2 . 12.364 2.165 13.877 1.00 24.10 . 1 30 2 ATOM C C1* C A 2 . 12.924 3.451 14.393 1.00 21.87 . 1 31 2 ATOM N N1 C A 2 . 14.359 3.404 14.561 1.00 17.31 . 1 32 2 ATOM C C2 C A 2 . 14.940 4.615 14.850 1.00 18.84 . 1 33 2 ATOM O O2 C A 2 . 14.182 5.611 14.929 1.00 19.90 . 1 34 2 ATOM N N3 C A 2 . 16.306 4.624 14.977 1.00 18.38 . 1 35 2 ATOM C C4 C A 2 . 17.037 3.469 14.846 1.00 16.27 . 1 36 2 ATOM N N4 C A 2 . 18.357 3.446 14.983 1.00 17.41 . 1 37 2 ATOM C C5 C A 2 . 16.421 2.254 14.558 1.00 15.67 . 1 38 2 ATOM C C6 C A 2 . 15.072 2.272 14.465 1.00 16.93 . 1 39 3 ATOM P P A A 3 . 8.746 3.329 13.026 1.00 31.86 . 1 40 3 ATOM O O1P A A 3 . 8.746 2.538 11.731 1.00 32.29 . 1 41 3 ATOM O O2P A A 3 . 7.670 2.985 14.018 1.00 35.77 . 1 42 3 ATOM O O5* A A 3 . 8.531 4.922 12.734 1.00 33.47 . 1 43 3 ATOM C C5* A A 3 . 8.711 5.886 13.819 1.00 32.01 . 1 44 3 ATOM C C4* A A 3 . 9.144 7.167 13.129 1.00 28.73 . 1 45 3 ATOM O O4* A A 3 . 10.544 7.190 12.902 1.00 28.61 . 1 46 3 ATOM C C3* A A 3 . 8.528 7.413 11.744 1.00 25.59 . 1 47 3 ATOM O O3* A A 3 . 8.254 8.792 11.652 1.00 28.65 . 1 48 3 ATOM C C2* A A 3 . 9.576 6.864 10.786 1.00 23.63 . 1 49 3 ATOM C C1* A A 3 . 10.856 7.171 11.500 1.00 21.67 . 1 50 3 ATOM N N9 A A 3 . 11.864 6.105 11.332 1.00 16.09 . 1 51 3 ATOM C C8 A A 3 . 11.700 4.815 10.999 1.00 15.93 . 1 52 3 ATOM N N7 A A 3 . 12.835 4.154 10.951 1.00 17.68 . 1 53 3 ATOM C C5 A A 3 . 13.814 5.094 11.215 1.00 16.22 . 1 54 3 ATOM C C6 A A 3 . 15.212 5.011 11.308 1.00 15.23 . 1 55 3 ATOM N N6 A A 3 . 15.954 3.939 11.105 1.00 16.42 . 1 56 3 ATOM N N1 A A 3 . 15.846 6.203 11.586 1.00 15.28 . 1 57 3 ATOM C C2 A A 3 . 15.136 7.357 11.779 1.00 16.48 . 1 58 3 ATOM N N3 A A 3 . 13.824 7.469 11.710 1.00 12.85 . 1 59 3 ATOM C C4 A A 3 . 13.214 6.319 11.487 1.00 15.18 . 1 60 4 ATOM P P G A 4 . 7.444 9.793 10.776 1.00 28.32 . 1 61 4 ATOM O O1P G A 4 . 6.428 9.085 9.982 1.00 28.67 . 1 62 4 ATOM O O2P G A 4 . 6.877 10.887 11.658 1.00 30.22 . 1 63 4 ATOM O O5* G A 4 . 8.660 10.249 9.759 1.00 24.79 . 1 64 4 ATOM C C5* G A 4 . 9.746 11.087 10.264 1.00 22.63 . 1 65 4 ATOM C C4* G A 4 . 10.794 11.125 9.158 1.00 19.25 . 1 66 4 ATOM O O4* G A 4 . 11.461 9.849 9.195 1.00 16.70 . 1 67 4 ATOM C C3* G A 4 . 10.281 11.306 7.746 1.00 18.84 . 1 68 4 ATOM O O3* G A 4 . 11.079 12.065 6.829 1.00 20.34 . 1 69 4 ATOM C C2* G A 4 . 10.278 9.830 7.238 1.00 17.38 . 1 70 4 ATOM C C1* G A 4 . 11.630 9.518 7.797 1.00 13.24 . 1 71 4 ATOM N N9 G A 4 . 11.991 8.130 7.718 1.00 10.76 . 1 72 4 ATOM C C8 G A 4 . 11.238 7.013 7.488 1.00 8.98 . 1 73 4 ATOM N N7 G A 4 . 11.967 5.900 7.564 1.00 11.46 . 1 74 4 ATOM C C5 G A 4 . 13.281 6.333 7.777 1.00 9.97 . 1 75 4 ATOM C C6 G A 4 . 14.486 5.635 7.973 1.00 10.49 . 1 76 4 ATOM O O6 G A 4 . 14.695 4.405 7.894 1.00 8.01 . 1 77 4 ATOM N N1 G A 4 . 15.591 6.468 8.217 1.00 11.01 . 1 78 4 ATOM C C2 G A 4 . 15.470 7.814 8.292 1.00 8.23 . 1 79 4 ATOM N N2 G A 4 . 16.515 8.508 8.622 1.00 11.82 . 1 80 4 ATOM N N3 G A 4 . 14.365 8.536 8.134 1.00 10.20 . 1 81 4 ATOM C C4 G A 4 . 13.289 7.716 7.911 1.00 11.91 . 1 82 5 ATOM P P G A 5 . 10.617 13.351 5.919 1.00 15.45 . 1 83 5 ATOM O O1P G A 5 . 9.705 12.741 5.001 1.00 11.59 . 1 84 5 ATOM O O2P G A 5 . 10.327 14.394 6.932 1.00 16.48 . 1 85 5 ATOM O O5* G A 5 . 12.063 13.937 5.307 1.00 15.67 . 1 86 5 ATOM C C5* G A 5 . 13.077 13.998 6.331 1.00 12.27 . 1 87 5 ATOM C C4* G A 5 . 14.335 13.430 5.771 1.00 10.69 . 1 88 5 ATOM O O4* G A 5 . 14.292 12.033 5.881 1.00 15.96 . 1 89 5 ATOM C C3* G A 5 . 14.604 13.672 4.280 1.00 13.19 . 1 90 5 ATOM O O3* G A 5 . 15.900 14.277 4.228 1.00 14.40 . 1 91 5 ATOM C C2* G A 5 . 14.515 12.298 3.617 1.00 11.08 . 1 92 5 ATOM C C1* G A 5 . 14.948 11.390 4.747 1.00 13.04 . 1 93 5 ATOM N N9 G A 5 . 14.502 9.993 4.709 1.00 15.22 . 1 94 5 ATOM C C8 G A 5 . 13.254 9.509 4.586 1.00 14.10 . 1 95 5 ATOM N N7 G A 5 . 13.201 8.177 4.520 1.00 15.10 . 1 96 5 ATOM C C5 G A 5 . 14.521 7.781 4.716 1.00 13.28 . 1 97 5 ATOM C C6 G A 5 . 15.104 6.501 4.757 1.00 13.31 . 1 98 5 ATOM O O6 G A 5 . 14.510 5.397 4.716 1.00 14.91 . 1 99 5 ATOM N N1 G A 5 . 16.481 6.463 4.940 1.00 10.32 . 1 100 5 ATOM C C2 G A 5 . 17.182 7.614 5.008 1.00 12.37 . 1 101 5 ATOM N N2 G A 5 . 18.508 7.432 5.142 1.00 13.31 . 1 102 5 ATOM N N3 G A 5 . 16.698 8.862 4.922 1.00 13.05 . 1 103 5 ATOM C C4 G A 5 . 15.335 8.866 4.847 1.00 13.06 . 1 104 6 ATOM P P C A 6 . 16.774 14.515 2.947 1.00 13.35 . 1 105 6 ATOM O O1P C A 6 . 15.811 14.449 1.848 1.00 13.32 . 1 106 6 ATOM O O2P C A 6 . 17.470 15.749 3.301 1.00 18.58 . 1 107 6 ATOM O O5* C A 6 . 17.749 13.169 2.755 1.00 16.39 . 1 108 6 ATOM C C5* C A 6 . 18.782 12.945 3.720 1.00 10.67 . 1 109 6 ATOM C C4* C A 6 . 19.537 11.777 3.126 1.00 17.23 . 1 110 6 ATOM O O4* C A 6 . 18.701 10.645 3.054 1.00 17.40 . 1 111 6 ATOM C C3* C A 6 . 20.056 11.986 1.717 1.00 15.00 . 1 112 6 ATOM O O3* C A 6 . 21.465 11.763 1.724 1.00 18.09 . 1 113 6 ATOM C C2* C A 6 . 19.344 10.948 0.876 1.00 15.89 . 1 114 6 ATOM C C1* C A 6 . 19.037 9.886 1.851 1.00 13.72 . 1 115 6 ATOM N N1 C A 6 . 17.836 9.108 1.590 1.00 13.29 . 1 116 6 ATOM C C2 C A 6 . 17.954 7.739 1.614 1.00 11.97 . 1 117 6 ATOM O O2 C A 6 . 19.016 7.157 1.656 1.00 12.39 . 1 118 6 ATOM N N3 C A 6 . 16.825 6.966 1.432 1.00 11.55 . 1 119 6 ATOM C C4 C A 6 . 15.612 7.576 1.353 1.00 9.22 . 1 120 6 ATOM N N4 C A 6 . 14.542 6.803 1.237 1.00 8.42 . 1 121 6 ATOM C C5 C A 6 . 15.497 8.987 1.408 1.00 10.49 . 1 122 6 ATOM C C6 C A 6 . 16.596 9.728 1.580 1.00 11.62 . 1 123 7 ATOM P P +C A 7 . 22.376 11.926 0.412 1.00 18.52 1 1 124 7 ATOM O O1P +C A 7 . 21.710 12.699 -0.598 1.00 18.30 1 1 125 7 ATOM O O2P +C A 7 . 23.653 12.508 0.883 1.00 19.01 1 1 126 7 ATOM O O5* +C A 7 . 22.441 10.463 -0.299 1.00 23.82 1 1 127 7 ATOM C C5* +C A 7 . 23.191 9.416 0.416 1.00 22.03 1 1 128 7 ATOM C C4* +C A 7 . 23.059 8.144 -0.402 1.00 19.41 1 1 129 7 ATOM O O4* +C A 7 . 21.718 7.777 -0.481 1.00 18.33 1 1 130 7 ATOM C C3* +C A 7 . 23.554 8.238 -1.824 1.00 21.06 1 1 131 7 ATOM O O3* +C A 7 . 24.546 7.199 -1.992 1.00 24.33 1 1 132 7 ATOM C C2* +C A 7 . 22.323 8.042 -2.710 1.00 19.96 1 1 133 7 ATOM C C1* +C A 7 . 21.457 7.232 -1.800 1.00 15.14 1 1 134 7 ATOM N N1 +C A 7 . 20.000 7.343 -1.924 1.00 11.03 1 1 135 7 ATOM C C2 +C A 7 . 19.349 6.133 -1.985 1.00 12.33 1 1 136 7 ATOM O O2 +C A 7 . 19.976 5.085 -2.016 1.00 13.69 1 1 137 7 ATOM N N3 +C A 7 . 17.956 6.114 -2.061 1.00 10.93 1 1 138 7 ATOM C C4 +C A 7 . 17.290 7.278 -2.006 1.00 12.32 1 1 139 7 ATOM N N4 +C A 7 . 15.964 7.190 -2.047 1.00 12.12 1 1 140 7 ATOM C C5 +C A 7 . 17.962 8.526 -1.979 1.00 10.73 1 1 141 7 ATOM C C6 +C A 7 . 19.301 8.508 -1.934 1.00 12.70 1 1 142 8 ATOM P P T A 8 . 25.667 7.353 -3.174 1.00 28.90 . 1 143 8 ATOM O O1P T A 8 . 25.796 8.713 -3.504 1.00 24.35 . 1 144 8 ATOM O O2P T A 8 . 26.842 6.594 -2.508 1.00 31.10 . 1 145 8 ATOM O O5* T A 8 . 25.008 6.361 -4.304 1.00 24.26 . 1 146 8 ATOM C C5* T A 8 . 24.863 5.029 -3.645 1.00 22.85 . 1 147 8 ATOM C C4* T A 8 . 24.162 4.177 -4.696 1.00 18.36 . 1 148 8 ATOM O O4* T A 8 . 22.764 4.428 -4.678 1.00 15.19 . 1 149 8 ATOM C C3* T A 8 . 24.619 4.438 -6.114 1.00 19.78 . 1 150 8 ATOM O O3* T A 8 . 24.732 3.274 -6.918 1.00 23.03 . 1 151 8 ATOM C C2* T A 8 . 23.506 5.397 -6.640 1.00 18.22 . 1 152 8 ATOM C C1* T A 8 . 22.333 4.661 -6.035 1.00 17.87 . 1 153 8 ATOM N N1 T A 8 . 21.134 5.453 -5.932 1.00 17.69 . 1 154 8 ATOM C C2 T A 8 . 19.943 4.731 -5.798 1.00 16.35 . 1 155 8 ATOM O O2 T A 8 . 19.962 3.506 -5.874 1.00 15.34 . 1 156 8 ATOM N N3 T A 8 . 18.811 5.481 -5.678 1.00 15.01 . 1 157 8 ATOM C C4 T A 8 . 18.803 6.836 -5.572 1.00 15.56 . 1 158 8 ATOM O O4 T A 8 . 17.672 7.399 -5.420 1.00 12.79 . 1 159 8 ATOM C C5 T A 8 . 20.037 7.530 -5.688 1.00 14.54 . 1 160 8 ATOM C C5M T A 8 . 20.094 9.043 -5.548 1.00 15.73 . 1 161 8 ATOM C C6 T A 8 . 21.148 6.827 -5.898 1.00 14.85 . 1 162 9 ATOM P P G A 9 . 26.078 2.692 -7.674 1.00 27.60 . 1 163 9 ATOM O O1P G A 9 . 26.237 3.609 -8.879 1.00 31.24 . 1 164 9 ATOM O O2P G A 9 . 27.140 2.733 -6.671 1.00 26.19 . 1 165 9 ATOM O O5* G A 9 . 25.447 1.299 -8.148 1.00 24.16 . 1 166 9 ATOM C C5* G A 9 . 24.745 0.512 -7.155 1.00 24.99 . 1 167 9 ATOM C C4* G A 9 . 23.753 -0.349 -7.894 1.00 27.56 . 1 168 9 ATOM O O4* G A 9 . 22.484 0.237 -8.138 1.00 26.92 . 1 169 9 ATOM C C3* G A 9 . 24.170 -0.745 -9.323 1.00 29.73 . 1 170 9 ATOM O O3* G A 9 . 23.541 -1.993 -9.566 1.00 33.50 . 1 171 9 ATOM C C2* G A 9 . 23.651 0.433 -10.147 1.00 27.21 . 1 172 9 ATOM C C1* G A 9 . 22.285 0.573 -9.539 1.00 22.41 . 1 173 9 ATOM N N9 G A 9 . 21.793 1.956 -9.591 1.00 18.22 . 1 174 9 ATOM C C8 G A 9 . 22.557 3.064 -9.783 1.00 18.57 . 1 175 9 ATOM N N7 G A 9 . 21.890 4.191 -9.714 1.00 15.15 . 1 176 9 ATOM C C5 G A 9 . 20.613 3.786 -9.405 1.00 16.46 . 1 177 9 ATOM C C6 G A 9 . 19.438 4.563 -9.202 1.00 16.94 . 1 178 9 ATOM O O6 G A 9 . 19.408 5.779 -9.254 1.00 18.18 . 1 179 9 ATOM N N1 G A 9 . 18.311 3.832 -9.055 1.00 17.77 . 1 180 9 ATOM C C2 G A 9 . 18.314 2.487 -8.986 1.00 13.99 . 1 181 9 ATOM N N2 G A 9 . 17.139 1.914 -8.770 1.00 15.22 . 1 182 9 ATOM N N3 G A 9 . 19.416 1.714 -9.130 1.00 18.85 . 1 183 9 ATOM C C4 G A 9 . 20.532 2.426 -9.333 1.00 16.33 . 1 184 10 ATOM P P G A 10 . 23.600 -2.803 -10.927 1.00 37.23 . 1 185 10 ATOM O O1P G A 10 . 24.869 -2.496 -11.586 1.00 37.87 . 1 186 10 ATOM O O2P G A 10 . 23.336 -4.238 -10.556 1.00 42.01 . 1 187 10 ATOM O O5* G A 10 . 22.293 -2.189 -11.538 1.00 39.08 . 1 188 10 ATOM C C5* G A 10 . 22.013 -2.403 -12.929 1.00 39.65 . 1 189 10 ATOM C C4* G A 10 . 20.494 -2.473 -12.981 1.00 40.10 . 1 190 10 ATOM O O4* G A 10 . 19.892 -1.420 -12.242 1.00 37.41 . 1 191 10 ATOM C C3* G A 10 . 20.051 -2.310 -14.437 1.00 40.96 . 1 192 10 ATOM O O3* G A 10 . 18.755 -2.841 -14.702 1.00 45.85 . 1 193 10 ATOM C C2* G A 10 . 20.191 -0.792 -14.509 1.00 38.21 . 1 194 10 ATOM C C1* G A 10 . 19.548 -0.377 -13.146 1.00 33.46 . 1 195 10 ATOM N N9 G A 10 . 20.040 0.997 -12.950 1.00 28.40 . 1 196 10 ATOM C C8 G A 10 . 21.290 1.504 -13.118 1.00 24.87 . 1 197 10 ATOM N N7 G A 10 . 21.320 2.822 -13.022 1.00 23.78 . 1 198 10 ATOM C C5 G A 10 . 20.019 3.204 -12.806 1.00 24.14 . 1 199 10 ATOM C C6 G A 10 . 19.416 4.470 -12.572 1.00 25.39 . 1 200 10 ATOM O O6 G A 10 . 19.930 5.611 -12.548 1.00 25.77 . 1 201 10 ATOM N N1 G A 10 . 18.051 4.414 -12.411 1.00 23.10 . 1 202 10 ATOM C C2 G A 10 . 17.378 3.269 -12.400 1.00 20.99 . 1 203 10 ATOM N N2 G A 10 . 16.064 3.469 -12.287 1.00 25.92 . 1 204 10 ATOM N N3 G A 10 . 17.862 2.049 -12.600 1.00 24.51 . 1 205 10 ATOM C C4 G A 10 . 19.193 2.091 -12.789 1.00 26.50 . 1 206 #10 # TER . . G A 10 . . . . . . . 1 207 7 HETA C C5M C5M A 7 . 17.163 9.788 -1.955 1.00 12.20 1 1 208 1 ATOM O O5* C B 11 . 12.394 11.763 -12.397 1.00 46.32 . 1 213 1 ATOM C C5* C B 11 . 11.703 11.022 -13.438 1.00 43.45 . 1 214 1 ATOM C C4* C B 11 . 11.542 9.541 -13.101 1.00 39.48 . 1 215 1 ATOM O O4* C B 11 . 12.778 8.871 -13.372 1.00 36.18 . 1 216 1 ATOM C C3* C B 11 . 11.219 9.094 -11.693 1.00 37.91 . 1 217 1 ATOM O O3* C B 11 . 10.501 7.870 -11.645 1.00 40.89 . 1 218 1 ATOM C C2* C B 11 . 12.588 8.792 -11.040 1.00 33.71 . 1 219 1 ATOM C C1* C B 11 . 13.187 8.098 -12.235 1.00 29.83 . 1 220 1 ATOM N N1 C B 11 . 14.642 8.121 -12.122 1.00 26.29 . 1 221 1 ATOM C C2 C B 11 . 15.281 6.910 -12.273 1.00 25.30 . 1 222 1 ATOM O O2 C B 11 . 14.636 5.886 -12.497 1.00 25.02 . 1 223 1 ATOM N N3 C B 11 . 16.645 6.915 -12.163 1.00 24.81 . 1 224 1 ATOM C C4 C B 11 . 17.335 8.056 -11.926 1.00 23.79 . 1 225 1 ATOM N N4 C B 11 . 18.639 8.014 -11.868 1.00 24.20 . 1 226 1 ATOM C C5 C B 11 . 16.663 9.313 -11.775 1.00 23.82 . 1 227 1 ATOM C C6 C B 11 . 15.343 9.271 -11.878 1.00 26.79 . 1 228 2 ATOM P P C B 12 . 9.353 7.828 -10.460 1.00 43.63 . 1 229 2 ATOM O O1P C B 12 . 9.426 9.015 -9.645 1.00 40.88 . 1 230 2 ATOM O O2P C B 12 . 8.248 7.367 -11.397 1.00 45.34 . 1 231 2 ATOM O O5* C B 12 . 9.867 6.538 -9.597 1.00 42.53 . 1 232 2 ATOM C C5* C B 12 . 9.625 5.215 -10.140 1.00 38.84 . 1 233 2 ATOM C C4* C B 12 . 10.351 4.284 -9.202 1.00 35.17 . 1 234 2 ATOM O O4* C B 12 . 11.754 4.387 -9.439 1.00 33.34 . 1 235 2 ATOM C C3* C B 12 . 10.152 4.638 -7.732 1.00 35.07 . 1 236 2 ATOM O O3* C B 12 . 10.181 3.488 -6.891 1.00 38.20 . 1 237 2 ATOM C C2* C B 12 . 11.316 5.611 -7.505 1.00 31.63 . 1 238 2 ATOM C C1* C B 12 . 12.391 4.782 -8.230 1.00 26.29 . 1 239 2 ATOM N N1 C B 12 . 13.641 5.532 -8.402 1.00 21.54 . 1 240 2 ATOM C C2 C B 12 . 14.757 4.754 -8.587 1.00 17.33 . 1 241 2 ATOM O O2 C B 12 . 14.722 3.502 -8.673 1.00 18.26 . 1 242 2 ATOM N N3 C B 12 . 15.956 5.425 -8.687 1.00 16.98 . 1 243 2 ATOM C C4 C B 12 . 16.023 6.780 -8.570 1.00 12.74 . 1 244 2 ATOM N N4 C B 12 . 17.201 7.348 -8.728 1.00 17.45 . 1 245 2 ATOM C C5 C B 12 . 14.870 7.567 -8.395 1.00 15.14 . 1 246 2 ATOM C C6 C B 12 . 13.709 6.887 -8.282 1.00 17.01 . 1 247 3 ATOM P P A B 13 . 9.130 2.291 -7.007 1.00 39.23 . 1 248 3 ATOM O O1P A B 13 . 8.160 2.594 -5.939 1.00 39.03 . 1 249 3 ATOM O O2P A B 13 . 8.533 2.142 -8.371 1.00 41.28 . 1 250 3 ATOM O O5* A B 13 . 9.966 1.001 -6.557 1.00 35.83 . 1 251 3 ATOM C C5* A B 13 . 10.407 0.014 -7.502 1.00 31.80 . 1 252 3 ATOM C C4* A B 13 . 11.579 -0.694 -6.891 1.00 27.07 . 1 253 3 ATOM O O4* A B 13 . 12.655 0.163 -6.660 1.00 25.11 . 1 254 3 ATOM C C3* A B 13 . 11.305 -1.318 -5.510 1.00 25.34 . 1 255 3 ATOM O O3* A B 13 . 12.096 -2.510 -5.486 1.00 25.70 . 1 256 3 ATOM C C2* A B 13 . 11.652 -0.177 -4.575 1.00 18.09 . 1 257 3 ATOM C C1* A B 13 . 12.894 0.363 -5.245 1.00 19.23 . 1 258 3 ATOM N N9 A B 13 . 13.166 1.802 -5.101 1.00 14.66 . 1 259 3 ATOM C C8 A B 13 . 12.289 2.836 -4.861 1.00 13.13 . 1 260 3 ATOM N N7 A B 13 . 12.881 4.028 -4.782 1.00 15.92 . 1 261 3 ATOM C C5 A B 13 . 14.201 3.735 -5.111 1.00 14.88 . 1 262 3 ATOM C C6 A B 13 . 15.327 4.559 -5.204 1.00 14.27 . 1 263 3 ATOM N N6 A B 13 . 15.257 5.872 -5.022 1.00 16.25 . 1 264 3 ATOM N N1 A B 13 . 16.534 3.930 -5.489 1.00 15.00 . 1 265 3 ATOM C C2 A B 13 . 16.593 2.580 -5.609 1.00 14.79 . 1 266 3 ATOM N N3 A B 13 . 15.558 1.756 -5.541 1.00 12.28 . 1 267 3 ATOM C C4 A B 13 . 14.397 2.380 -5.300 1.00 13.39 . 1 268 4 ATOM P P G B 14 . 11.754 -3.688 -4.376 1.00 27.35 . 1 269 4 ATOM O O1P G B 14 . 10.587 -3.288 -3.607 1.00 26.27 . 1 270 4 ATOM O O2P G B 14 . 11.875 -4.792 -5.407 1.00 32.12 . 1 271 4 ATOM O O5* G B 14 . 12.975 -3.558 -3.349 1.00 21.11 . 1 272 4 ATOM C C5* G B 14 . 14.322 -3.842 -3.882 1.00 19.64 . 1 273 4 ATOM C C4* G B 14 . 15.209 -3.125 -2.868 1.00 17.26 . 1 274 4 ATOM O O4* G B 14 . 15.069 -1.746 -3.074 1.00 14.98 . 1 275 4 ATOM C C3* G B 14 . 14.781 -3.353 -1.429 1.00 17.40 . 1 276 4 ATOM O O3* G B 14 . 15.833 -3.544 -0.502 1.00 18.25 . 1 277 4 ATOM C C2* G B 14 . 14.018 -2.030 -1.092 1.00 12.59 . 1 278 4 ATOM C C1* G B 14 . 15.048 -1.169 -1.790 1.00 11.69 . 1 279 4 ATOM N N9 G B 14 . 14.601 0.228 -1.738 1.00 11.52 . 1 280 4 ATOM C C8 G B 14 . 13.356 0.698 -1.436 1.00 10.84 . 1 281 4 ATOM N N7 G B 14 . 13.297 1.974 -1.422 1.00 11.41 . 1 282 4 ATOM C C5 G B 14 . 14.590 2.370 -1.752 1.00 9.18 . 1 283 4 ATOM C C6 G B 14 . 15.209 3.665 -1.769 1.00 10.34 . 1 284 4 ATOM O O6 G B 14 . 14.558 4.708 -1.683 1.00 11.37 . 1 285 4 ATOM N N1 G B 14 . 16.542 3.628 -2.023 1.00 10.18 . 1 286 4 ATOM C C2 G B 14 . 17.260 2.487 -2.246 1.00 7.45 . 1 287 4 ATOM N N2 G B 14 . 18.543 2.650 -2.511 1.00 11.03 . 1 288 4 ATOM N N3 G B 14 . 16.768 1.253 -2.167 1.00 10.30 . 1 289 4 ATOM C C4 G B 14 . 15.424 1.290 -1.903 1.00 9.50 . 1 290 5 ATOM P P G B 15 . 16.384 -4.964 0.058 1.00 13.02 . 1 291 5 ATOM O O1P G B 15 . 15.510 -5.248 1.281 1.00 13.22 . 1 292 5 ATOM O O2P G B 15 . 16.811 -6.086 -0.749 1.00 13.68 . 1 293 5 ATOM O O5* G B 15 . 17.623 -4.270 0.800 1.00 12.13 . 1 294 5 ATOM C C5* G B 15 . 18.771 -4.033 -0.096 1.00 10.39 . 1 295 5 ATOM C C4* G B 15 . 19.545 -2.859 0.440 1.00 6.71 . 1 296 5 ATOM O O4* G B 15 . 18.736 -1.662 0.251 1.00 8.10 . 1 297 5 ATOM C C3* G B 15 . 19.957 -2.789 1.882 1.00 9.23 . 1 298 5 ATOM O O3* G B 15 . 21.298 -2.272 1.913 1.00 12.73 . 1 299 5 ATOM C C2* G B 15 . 19.045 -1.751 2.535 1.00 9.71 . 1 300 5 ATOM C C1* G B 15 . 18.868 -0.773 1.381 1.00 9.71 . 1 301 5 ATOM N N9 G B 15 . 17.704 0.107 1.484 1.00 8.35 . 1 302 5 ATOM C C8 G B 15 . 16.416 -0.242 1.745 1.00 11.78 . 1 303 5 ATOM N N7 G B 15 . 15.599 0.792 1.790 1.00 11.94 . 1 304 5 ATOM C C5 G B 15 . 16.413 1.905 1.584 1.00 10.41 . 1 305 5 ATOM C C6 G B 15 . 16.131 3.297 1.498 1.00 7.52 . 1 306 5 ATOM O O6 G B 15 . 15.077 3.921 1.584 1.00 7.92 . 1 307 5 ATOM N N1 G B 15 . 17.217 4.116 1.250 1.00 6.18 . 1 308 5 ATOM C C2 G B 15 . 18.465 3.586 1.161 1.00 9.41 . 1 309 5 ATOM N N2 G B 15 . 19.489 4.419 0.948 1.00 9.40 . 1 310 5 ATOM N N3 G B 15 . 18.752 2.286 1.154 1.00 12.25 . 1 311 5 ATOM C C4 G B 15 . 17.688 1.485 1.401 1.00 9.86 . 1 312 6 ATOM P P C B 16 . 22.035 -2.235 3.342 1.00 17.99 . 1 313 6 ATOM O O1P C B 16 . 21.115 -2.943 4.246 1.00 14.77 . 1 314 6 ATOM O O2P C B 16 . 23.339 -2.845 3.019 1.00 22.07 . 1 315 6 ATOM O O5* C B 16 . 22.180 -0.745 3.696 1.00 21.16 . 1 316 6 ATOM C C5* C B 16 . 22.995 0.014 2.755 1.00 22.91 . 1 317 6 ATOM C C4* C B 16 . 22.876 1.467 3.195 1.00 22.61 . 1 318 6 ATOM O O4* C B 16 . 21.616 2.095 3.043 1.00 17.33 . 1 319 6 ATOM C C3* C B 16 . 23.237 1.625 4.689 1.00 21.28 . 1 320 6 ATOM O O3* C B 16 . 24.210 2.640 4.792 1.00 21.83 . 1 321 6 ATOM C C2* C B 16 . 21.903 1.942 5.341 1.00 17.63 . 1 322 6 ATOM C C1* C B 16 . 21.236 2.743 4.246 1.00 14.08 . 1 323 6 ATOM N N1 C B 16 . 19.803 2.645 4.452 1.00 15.50 . 1 324 6 ATOM C C2 C B 16 . 19.164 3.874 4.531 1.00 13.16 . 1 325 6 ATOM O O2 C B 16 . 19.806 4.903 4.469 1.00 15.45 . 1 326 6 ATOM N N3 C B 16 . 17.814 3.874 4.689 1.00 13.73 . 1 327 6 ATOM C C4 C B 16 . 17.139 2.724 4.795 1.00 12.05 . 1 328 6 ATOM N N4 C B 16 . 15.803 2.831 4.943 1.00 12.06 . 1 329 6 ATOM C C5 C B 16 . 17.784 1.467 4.678 1.00 11.18 . 1 330 6 ATOM C C6 C B 16 . 19.118 1.467 4.510 1.00 12.71 . 1 331 7 ATOM P P +C B 17 . 25.299 2.990 5.809 1.00 18.15 1 1 332 7 ATOM O O1P +C B 17 . 25.226 1.988 6.839 1.00 23.51 1 1 333 7 ATOM O O2P +C B 17 . 26.557 3.530 5.232 1.00 23.42 1 1 334 7 ATOM O O5* +C B 17 . 24.608 4.410 6.437 1.00 21.77 1 1 335 7 ATOM C C5* +C B 17 . 24.304 5.579 5.647 1.00 17.73 1 1 336 7 ATOM C C4* +C B 17 . 23.497 6.529 6.544 1.00 18.74 1 1 337 7 ATOM O O4* +C B 17 . 22.196 6.100 6.750 1.00 18.88 1 1 338 7 ATOM C C3* +C B 17 . 24.035 6.650 7.966 1.00 19.67 1 1 339 7 ATOM O O3* +C B 17 . 24.449 8.037 8.134 1.00 29.69 1 1 340 7 ATOM C C2* +C B 17 . 22.944 6.249 8.910 1.00 15.18 1 1 341 7 ATOM C C1* +C B 17 . 21.731 6.459 8.093 1.00 15.40 1 1 342 7 ATOM N N1 +C B 17 . 20.602 5.546 8.275 1.00 17.56 1 1 343 7 ATOM C C2 +C B 17 . 19.309 6.091 8.320 1.00 15.10 1 1 344 7 ATOM O O2 +C B 17 . 19.123 7.297 8.326 1.00 17.82 1 1 345 7 ATOM N N3 +C B 17 . 18.228 5.243 8.399 1.00 11.20 1 1 346 7 ATOM C C4 +C B 17 . 18.384 3.912 8.344 1.00 12.86 1 1 347 7 ATOM N N4 +C B 17 . 17.309 3.092 8.344 1.00 10.40 1 1 348 7 ATOM C C5 +C B 17 . 19.704 3.367 8.296 1.00 12.09 1 1 349 7 ATOM C C6 +C B 17 . 20.753 4.186 8.213 1.00 15.70 1 1 350 8 ATOM P P T B 18 . 25.334 8.480 9.429 1.00 32.88 . 1 351 8 ATOM O O1P T B 18 . 26.033 7.306 9.965 1.00 32.21 . 1 352 8 ATOM O O2P T B 18 . 26.049 9.653 8.879 1.00 32.33 . 1 353 8 ATOM O O5* T B 18 . 24.180 9.006 10.449 1.00 29.47 . 1 354 8 ATOM C C5* T B 18 . 23.546 10.310 10.226 1.00 29.64 . 1 355 8 ATOM C C4* T B 18 . 22.460 10.431 11.277 1.00 30.19 . 1 356 8 ATOM O O4* T B 18 . 21.492 9.406 11.061 1.00 27.69 . 1 357 8 ATOM C C3* T B 18 . 22.941 10.268 12.709 1.00 29.71 . 1 358 8 ATOM O O3* T B 18 . 22.398 11.218 13.637 1.00 34.04 . 1 359 8 ATOM C C2* T B 18 . 22.484 8.843 13.084 1.00 28.50 . 1 360 8 ATOM C C1* T B 18 . 21.148 8.838 12.352 1.00 24.28 . 1 361 8 ATOM N N1 T B 18 . 20.572 7.506 12.218 1.00 20.03 . 1 362 8 ATOM C C2 T B 18 . 19.180 7.432 12.060 1.00 17.32 . 1 363 8 ATOM O O2 T B 18 . 18.443 8.382 12.057 1.00 14.09 . 1 364 8 ATOM N N3 T B 18 . 18.650 6.198 11.858 1.00 19.64 . 1 365 8 ATOM C C4 T B 18 . 19.398 5.071 11.792 1.00 17.66 . 1 366 8 ATOM O O4 T B 18 . 18.793 3.995 11.569 1.00 17.69 . 1 367 8 ATOM C C5 T B 18 . 20.817 5.192 11.940 1.00 20.13 . 1 368 8 ATOM C C5M T B 18 . 21.659 3.949 11.837 1.00 19.51 . 1 369 8 ATOM C C6 T B 18 . 21.341 6.398 12.115 1.00 18.93 . 1 370 9 ATOM P P G B 19 . 23.032 12.689 13.805 1.00 32.52 . 1 371 9 ATOM O O1P G B 19 . 24.240 12.377 14.540 1.00 31.92 . 1 372 9 ATOM O O2P G B 19 . 23.229 13.374 12.469 1.00 34.10 . 1 373 9 ATOM O O5* G B 19 . 21.734 13.467 14.413 1.00 33.16 . 1 374 9 ATOM C C5* G B 19 . 20.500 13.732 13.723 1.00 32.79 . 1 375 9 ATOM C C4* G B 19 . 19.406 13.681 14.777 1.00 35.22 . 1 376 9 ATOM O O4* G B 19 . 18.863 12.359 14.812 1.00 32.88 . 1 377 9 ATOM C C3* G B 19 . 19.890 13.998 16.186 1.00 38.82 . 1 378 9 ATOM O O3* G B 19 . 18.994 14.403 17.199 1.00 45.23 . 1 379 9 ATOM C C2* G B 19 . 20.368 12.591 16.636 1.00 34.35 . 1 380 9 ATOM C C1* G B 19 . 19.182 11.814 16.114 1.00 29.72 . 1 381 9 ATOM N N9 G B 19 . 19.626 10.422 16.021 1.00 25.27 . 1 382 9 ATOM C C8 G B 19 . 20.917 9.928 16.124 1.00 23.93 . 1 383 9 ATOM N N7 G B 19 . 20.981 8.652 15.952 1.00 24.50 . 1 384 9 ATOM C C5 G B 19 . 19.664 8.279 15.684 1.00 20.12 . 1 385 9 ATOM C C6 G B 19 . 19.064 7.027 15.423 1.00 20.17 . 1 386 9 ATOM O O6 G B 19 . 19.607 5.937 15.365 1.00 20.95 . 1 387 9 ATOM N N1 G B 19 . 17.715 7.092 15.272 1.00 19.69 . 1 388 9 ATOM C C2 G B 19 . 16.989 8.219 15.344 1.00 17.92 . 1 389 9 ATOM N N2 G B 19 . 15.669 8.093 15.141 1.00 19.09 . 1 390 9 ATOM N N3 G B 19 . 17.524 9.416 15.537 1.00 21.75 . 1 391 9 ATOM C C4 G B 19 . 18.838 9.374 15.719 1.00 20.64 . 1 392 10 ATOM P P G B 20 . 18.142 15.730 17.481 1.00 52.83 . 1 393 10 ATOM O O1P G B 20 . 18.967 16.666 18.257 1.00 50.29 . 1 394 10 ATOM O O2P G B 20 . 17.583 16.280 16.148 1.00 51.72 . 1 395 10 ATOM O O5* G B 20 . 16.886 15.036 18.226 1.00 47.79 . 1 396 10 ATOM C C5* G B 20 . 15.846 14.510 17.343 1.00 46.06 . 1 397 10 ATOM C C4* G B 20 . 15.220 13.416 18.202 1.00 44.14 . 1 398 10 ATOM O O4* G B 20 . 15.940 12.214 17.979 1.00 41.82 . 1 399 10 ATOM C C3* G B 20 . 15.233 13.700 19.707 1.00 42.32 . 1 400 10 ATOM O O3* G B 20 . 14.002 13.364 20.363 1.00 41.31 . 1 401 10 ATOM C C2* G B 20 . 16.413 12.857 20.198 1.00 39.30 . 1 402 10 ATOM C C1* G B 20 . 16.171 11.646 19.284 1.00 36.19 . 1 403 10 ATOM N N9 G B 20 . 17.317 10.752 19.284 1.00 31.77 . 1 404 10 ATOM C C8 G B 20 . 18.629 11.041 19.487 1.00 29.23 . 1 405 10 ATOM N N7 G B 20 . 19.422 10.021 19.421 1.00 26.55 . 1 406 10 ATOM C C5 G B 20 . 18.564 8.964 19.143 1.00 24.95 . 1 407 10 ATOM C C6 G B 20 . 18.822 7.576 18.992 1.00 25.43 . 1 408 10 ATOM O O6 G B 20 . 19.938 7.050 19.054 1.00 25.84 . 1 409 10 ATOM N N1 G B 20 . 17.677 6.841 18.745 1.00 22.07 . 1 410 10 ATOM C C2 G B 20 . 16.454 7.385 18.652 1.00 19.85 . 1 411 10 ATOM N N2 G B 20 . 15.497 6.510 18.401 1.00 22.25 . 1 412 10 ATOM N N3 G B 20 . 16.131 8.661 18.838 1.00 24.38 . 1 413 10 ATOM C C4 G B 20 . 17.260 9.388 19.051 1.00 27.04 . 1 414 #10 # TER . . G B 20 . . . . . . . 1 415 7 HETA C C5M C5M B 17 . 19.949 1.881 8.213 1.00 12.24 1 1 416 . HETA MG MG MO5 . 22 . 11.625 1.611 7.914 1.00 56.13 . 3 417 . HETA O OA MO5 . 22 . 9.757 0.983 7.564 1.00 55.40 . 3 418 . HETA O OB MO5 . 22 . 13.448 2.244 8.275 1.00 52.96 . 3 419 . HETA O OC MO5 . 22 . 11.972 1.839 5.925 1.00 53.86 . 3 420 . HETA O OD MO5 . 22 . 11.098 1.695 9.869 1.00 54.45 . 3 421 . HETA O OE MO5 . 22 . 10.913 3.525 7.876 1.00 49.26 . 3 422 . HETA O O HOH . 1 . 13.023 -6.324 0.804 1.00 16.18 . 4 423 . HETA O O HOH . 2 . 21.564 6.710 2.782 1.00 20.15 . 4 424 . HETA O O HOH . 3 . 17.508 10.924 -8.574 1.00 31.78 . 4 425 . HETA O O HOH . 4 . 20.209 -1.048 6.314 1.00 12.90 . 4 426 . HETA O O HOH . 5 . 14.849 1.150 10.717 1.00 17.25 . 4 427 . HETA O O HOH . 6 . 17.965 10.813 6.190 1.00 33.42 . 4 428 . HETA O O HOH . 7 . 7.073 12.689 5.163 1.00 22.10 . 4 429 . HETA O O HOH . 8 . 13.561 8.894 -2.205 1.00 21.98 . 4 430 . HETA O O HOH . 9 . 22.460 -5.066 0.031 1.00 26.43 . 4 431 . HETA O O HOH . 10 . 10.063 11.013 2.937 1.00 21.72 . 4 432 . HETA O O HOH . 11 . 13.115 0.503 2.229 1.00 20.21 . 4 433 . HETA O O HOH . 12 . 12.184 5.318 18.082 1.00 37.21 . 4 434 . HETA O O HOH . 13 . 24.256 -5.132 3.895 1.00 36.11 . 4 435 . HETA O O HOH . 14 . 15.330 -1.397 24.176 1.00 63.50 . 4 436 . HETA O O HOH . 15 . 28.974 7.837 -1.189 1.00 44.05 . 4 437 . HETA O O HOH . 16 . 21.183 1.187 -5.311 1.00 29.88 . 4 438 . HETA O O HOH . 17 . 16.682 10.119 -5.448 1.00 20.41 . 4 439 . HETA O O HOH . 18 . 13.149 -7.176 -4.709 1.00 33.55 . 4 440 . HETA O O HOH . 19 . 8.316 11.581 13.764 1.00 20.23 . 4 441 . HETA O O HOH . 20 . 19.099 -0.549 -6.626 1.00 37.96 . 4 442 . HETA O O HOH . 21 . 28.310 4.973 6.990 1.00 28.19 . 4 443 . HETA O O HOH . 22 . 19.478 10.137 8.972 1.00 33.10 . 4 444 . HETA O O HOH . 23 . 7.643 14.449 8.045 1.00 22.26 . 4 445 . HETA O O HOH . 24 . 21.102 1.439 -0.323 1.00 36.13 . 4 446 . HETA O O HOH . 25 . 23.358 2.021 9.007 1.00 35.59 . 4 447 . HETA O O HOH . 26 . 22.446 -4.736 6.410 1.00 36.58 . 4 448 . HETA O O HOH . 27 . 11.243 15.097 9.446 1.00 30.52 . 4 449 . HETA O O HOH . 28 . 17.464 13.355 -1.295 1.00 32.13 . 4 450 . HETA O O HOH . 29 . 22.204 3.460 -1.515 1.00 41.08 . 4 451 . HETA O O HOH . 30 . 15.677 -6.822 -4.922 1.00 43.30 . 4 452 . HETA O O HOH . 31 . 28.068 8.056 5.888 1.00 39.17 . 4 453 . HETA O O HOH . 32 . 30.751 7.357 5.915 1.00 30.69 . 4 454 . HETA O O HOH . 33 . 7.200 -0.596 -8.831 1.00 51.49 . 4 455 . HETA O O HOH . 34 . 12.200 7.721 15.485 1.00 35.27 . 4 456 . HETA O O HOH . 35 . 18.440 -0.899 -2.669 1.00 27.14 . 4 457 . HETA O O HOH . 36 . 18.217 -5.187 -2.696 1.00 36.58 . 4 458 . HETA O O HOH . 37 . 21.868 -1.434 -2.195 1.00 44.17 . 4 459 . HETA O O HOH . 38 . 12.889 7.926 18.010 1.00 39.94 . 4 460 . HETA O O HOH . 39 . 10.730 5.229 -0.453 1.00 42.52 . 4 461 . HETA O O HOH . 40 . 7.966 -3.106 -5.613 1.00 37.81 . 4 462 . HETA O O HOH . 41 . 12.329 4.349 -13.544 1.00 50.31 . 4 463 . HETA O O HOH . 42 . 28.426 10.743 11.047 1.00 39.41 . 4 464 . HETA O O HOH . 43 . 20.922 -3.614 -3.397 1.00 42.26 . 4 465 . HETA O O HOH . 44 . 25.014 16.205 14.599 1.00 41.50 . 4 466 . HETA O O HOH . 45 . 32.746 6.128 -11.353 1.00 47.75 . 4 467 . HETA O O HOH . 46 . 22.438 4.843 1.360 1.00 41.22 . 4 468 . HETA O O HOH . 47 . 23.446 7.604 -9.439 1.00 50.73 . 4 469 . HETA O O HOH . 48 . 19.080 1.355 11.435 1.00 47.71 . 4 470 . HETA O O HOH . 49 . 26.958 9.383 -9.041 1.00 48.99 . 4 471 . HETA O O HOH . 50 . 26.745 11.222 0.079 1.00 57.34 . 4 472 . HETA O O HOH . 51 . 18.578 -0.317 15.375 1.00 46.24 . 4 473 . HETA O O HOH . 52 . 14.897 17.737 15.595 1.00 29.16 . 4 474 . HETA O O HOH . 53 . 16.618 -2.743 -6.860 1.00 30.36 . 4 475 . HETA O O HOH . 54 . 7.797 6.743 7.983 1.00 28.17 . 4 476 . HETA O O HOH . 55 . 11.262 10.119 13.781 1.00 42.57 . 4 477 . HETA O O HOH . 56 . 24.783 -2.012 7.986 1.00 55.27 . 4 478 . HETA O O HOH . 57 . 23.764 9.020 -5.214 1.00 50.90 . 4 479 . HETA O O HOH . 58 . 32.493 8.764 7.165 1.00 45.09 . 4 480 . HETA O O HOH . 59 . 10.235 9.327 18.408 1.00 53.95 . 4 481 . HETA O O HOH . 60 . 8.859 5.881 17.714 1.00 44.47 . 4 482 . HETA O O HOH . 61 . 19.731 -3.236 -17.659 1.00 61.15 . 4 483 . HETA O O HOH . 62 . 15.596 10.817 13.032 1.00 59.93 . 4 484 . HETA O O HOH . 63 . 17.059 17.793 20.036 1.00 60.01 . 4 485 . HETA O O HOH . 64 . 19.763 10.855 -2.793 1.00 48.72 . 4 486 . HETA O O HOH . 65 . 14.429 10.845 15.457 1.00 29.22 . 4 487 . HETA O O HOH . 66 . 20.247 11.786 -11.933 1.00 42.71 . 4 488 . HETA O O HOH . 67 . 30.329 4.829 -3.590 1.00 51.95 . 4 489 . HETA O O HOH . 68 . 6.181 8.461 -2.295 1.00 49.05 . 4 490 . HETA O O HOH . 69 . 24.516 6.394 12.174 1.00 49.26 . 4 491 . HETA O O HOH . 70 . 13.010 12.233 17.532 1.00 56.25 . 4 492 . HETA O O HOH . 71 . 15.617 14.580 13.846 1.00 41.38 . 4 493 . HETA O O HOH . 72 . 14.862 11.176 9.089 1.00 34.57 . 4 494 . HETA O O HOH . 73 . 16.946 -0.852 -5.232 1.00 35.47 . 4 495 . HETA O O HOH . 74 . 18.658 -7.423 0.137 1.00 26.63 . 4 496 . HETA O O HOH . 75 . 11.149 7.073 4.311 1.00 33.94 . 4 497 . HETA O O HOH . 76 . 7.487 8.489 0.728 1.00 52.45 . 4 498 . HETA O O HOH . 77 . 21.960 9.434 4.411 1.00 37.82 . 4 499 . HETA O O HOH . 78 . 20.513 10.170 6.138 1.00 31.99 . 4 500 . HETA O O HOH . 79 . 26.888 15.521 18.370 0.33 36.58 . 4 501 . HETA O O HOH . 80 . 26.885 0.000 23.660 0.50 42.99 . 4 502 #################### # # # DATABASE_2 # # # #################### _database_2.database_id PDB _database_2.database_code 2D25 #################### # # # DATABASE_PDB_REV # # # #################### loop_ _database_PDB_rev.date_original _database_PDB_rev.num _database_PDB_rev.date _database_PDB_rev.mod_type _database_PDB_rev.status _database_PDB_rev.replaced_by _database_PDB_rev.replaces 1992-01-15 3 1995-01-15 1 . . . 1992-01-15 2 1993-07-15 3 . . . 1992-01-15 1 1992-01-15 0 . . . loop_ _database_PDB_rev_record.rev_num _database_PDB_rev_record.details _database_PDB_rev_record.type 3 2D25B HET 3 2D25B FORMUL 2 2D25A JRNL 2 2D25A REMARK 2 2D25A SCALE #################### # # # STRUCT_BIOL # # # #################### loop_ _struct_biol.id _struct_biol.details 2D25 'DEOXYRIBONUCLEIC ACID ' A . B . loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry _struct_biol_gen.details 2D25 A 1_555 . 2D25 B 1_555 . 2D25 MO5 1_555 . 2D25 HOH 1_555 . A A 1_555 . B B 1_555 . ############################## # # # STRUCT_CONN_TYPE # # # ############################## loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference . 'unknown bond type from PDB entry' ? saltbr 'salt bridge from PDB entry' ? hydrog 'hydrogen bond from PDB entry' ? ############################## # # # STRUCT_CONN # # # ############################## loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr1_label_alt_id _struct_conn.ptnr1_role _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ptnr2_label_alt_id _struct_conn.ptnr2_role _struct_conn.ptnr2_symmetry _struct_conn.ptnr1_atom_site_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr2_atom_site_id _struct_conn.ptnr2_label_seq_id 1 . +C A 7 C4 . . . +C A 7 C5 . . . 139 7 141 7 2 . +C A 7 C5 . . . +C A 7 C6 . . . 141 7 142 7 3 . +C A 7 C5 . . . C5M A 7 C5M . . . 141 7 208 7 4 . +C B 17 C4 . . . +C B 17 C5 . . . 347 7 349 7 5 . +C B 17 C5 . . . +C B 17 C6 . . . 349 7 350 7 6 . +C B 17 C5 . . . C5M B 17 C5M . . . 349 7 416 7 7 . MO5 . 22 OA . . . MO5 . 22 MG . . . 418 . 417 . 8 . MO5 . 22 OB . . . MO5 . 22 MG . . . 419 . 417 . 9 . MO5 . 22 OC . . . MO5 . 22 MG . . . 420 . 417 . 10 . MO5 . 22 OD . . . MO5 . 22 MG . . . 421 . 417 . 11 . MO5 . 22 OE . . . MO5 . 22 MG . . . 422 . 417 . ######################## # # # PUBL_MANUSCRIPT_INCL # # # ######################## loop_ _publ_manuscript_incl.entry_id _publ_manuscript_incl.extra_item _publ_manuscript_incl.extra_info _publ_manuscript_incl.extra_defn 2D25 '_struct_conn.ptnr1_atom_site_id' '_atom_site.id of partner 1 of structure connection' no 2D25 '_struct_conn.ptnr2_atom_site_id' '_atom_site.id of partner 2 of structure connection' no ############################################### # This file was converted automatically from # # PDB format to mmCIF format by the program # # pdb2cif version 2.3.7 07 Mar 1999 # # by # # Phil Bourne, Herbert J. Bernstein and # # Frances C. Bernstein # # # # This work was supported in part by IUCr # # (for HJB), US NSF, PHS, NIH, NCRR, NIGMS, # # NLM and DOE (for FCB prior to 1998), and # # and NSFgrant no. BIR 9310154 (for PEB) # # # # # # Conversion from PDB format to mmCIF is a # # complex process. This file should be # # reviewed carefully before use. # # # # Even though the authors of pdb2cif have # # made a good faith effort to ensure that # # pdb2cif performs according to its # # documentation, and we would greatly # # appreciate hearing of any problems you # # may encounter, the program pdb2cif and # # any files created by pdb2cif are provided # # **AS IS** without any warrantee as to # # correctness, merchantability or fitness # # for any particular or general use. # # # # THE RESPONSIBILITY FOR ANY ADVERSE # # CONSEQUENCES FROM THE USE OF THE PROGRAM # # PDB2CIF OR ANY FILE OR FILES CREATED BY # # LIES SOLELY WITH THE USERS OF THE PROGRAM # # AND FILE OR FILES AND NOT WITH AUTHORS OF # # PDB2CIF # # # # The program pdb2cif is available from # # http://www.bernstein-plus-sons.com # # /software/pdb2cif or # # the IUCr and its mirrors (see # # http://www.iucr.org/iucr-top/cif # # /software/pdb2cif) or # # SDSC (see # # http://www.sdsc.edu/pb/pdb2cif/pdb2cif) or # # NDB and its mirrors (see # # http://ndbserver.rutgers.edu/mmcif # # /software/pdb2cif) # # and the NDB mirror sites # # # # See H. Bernstein, F. Bernstein, # # P. E. Bourne CIF Applications. VIII. # # pdb2cif: Translating PDB Entries into # # mmCIF Format, J. Appl. Cryst., 31, # # 1998, pp 282-295. # # # # Please report problems to: # # pdb2cif@bernstein-plus-sons.com # # # ############################################### # REMARK records parsed = 105;# specified by PDB = 105 # FTNOTE records parsed = 6;# specified by PDB = 6 # HET records parsed = 3;# specified by PDB = 3 # HELIX records parsed = 0;# specified by PDB = 0 # SHEET records parsed = 0;# specified by PDB = 0 # TURN records parsed = 0;# specified by PDB = 0 # SITE records parsed = 0;# specified by PDB = 0 # AT+HET records parsed = 492;# specified by PDB = 492 # TER records parsed = 2;# specified by PDB = 2 # CONECT records parsed = 11;# specified by PDB = 11 # SEQRES records parsed = 2;# specified by PDB = 2 # Total of 647 records processed from PDB file #=# DATABASE_PDB_REMARK: Only text in columns 12-70 retained #=# ATOM_SITE: 1 Unmatched residues in chain A #=# ATOM_SITE: 1 Unmatched residues in chain B #=# PUBL_MANUSCRIPT_INCL: Tokens _struct_conn.ptnrn_atom_site_id used pycifrw-4.4.6/tests/432d.cif000066400000000000000000002146461452033532300155260ustar00rootroot00000000000000 ################################################### # # # Converted from PDB format to CIF format by # # pdb2cif version 2.3.7 07 Mar 1999 # # by # # P.E. Bourne, H.J. Bernstein and F.C. Bernstein # # # # http://www.bernstein-plus-sons.com/software # # /pdb2cif # # *** See the remarks at the end of this *** # # *** file for information on conversion *** # # *** of this entry and on the program *** # # *** pdb2cif *** # # Please report problems to: # # pdb2cif@bernstein-plus-sons.com # ################################################### data_432D _entry.id 432D ################## # # # STRUCT # # # ################## loop_ _struct.entry_id _struct.title 432D ; D(GGCCAATTGG) COMPLEXED WITH DAPI Compound:: MOL_ID: 1; MOLECULE: DNA (5'-D(*GP*GP*CP*CP*AP*AP*TP*TP*GP*G)-3'); CHAIN: A, B; ENGINEERED: YES Source:: MOL_ID: 1; SYNTHETIC: YES ; _exptl.entry_id 432D _exptl.method 'single-crystal x-ray diffraction' #################### # # # AUDIT_AUTHOR # # # #################### loop_ _audit_author.name 'Vlieghe, D.' 'Van Meervelt, L.' loop_ _citation.id _citation.coordinate_linkage _citation.title _citation.country _citation.journal_abbrev _citation.journal_volume _citation.journal_issue _citation.page_first _citation.year _citation.journal_id_ASTM _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_title _citation.book_publisher _citation.book_id_ISBN _citation.details primary yes ; CRYSTAL STRUCTURE OF D(GGCCAATTGG) COMPLEXED WITH DAPI REVEALS NOVEL BINDING MODE ; US 'BIOCHEMISTRY ' 38 ? 16443 1999 'BICHAW ' '0006-2960 ' ? ? ? ? ? loop_ _citation_author.citation_id _citation_author.name primary 'Vlieghe, D.' primary 'Sponer, J.' primary 'Van Meervelt, L.' _reflns.entry_id 432D _reflns.d_resolution_high 1.9 loop_ _database_PDB_remark.id _database_PDB_remark.text 3 ; REFINEMENT. PROGRAM : SHELXL-93 AUTHORS : G.M.SHELDRICK DATA USED IN REFINEMENT. RESOLUTION RANGE HIGH (ANGSTROMS) : 1.89 RESOLUTION RANGE LOW (ANGSTROMS) : 10.0 DATA CUTOFF (SIGMA(F)) : NULL COMPLETENESS FOR RANGE (%) : 97.1 CROSS-VALIDATION METHOD : NONE FREE R VALUE TEST SET SELECTION : NULL FIT TO DATA USED IN REFINEMENT (NO CUTOFF). R VALUE (WORKING + TEST SET, NO CUTOFF) : 0.192 R VALUE (WORKING SET, NO CUTOFF) : NULL FREE R VALUE (NO CUTOFF) : NULL FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 4106 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F). R VALUE (WORKING + TEST SET, F>4SIG(F)) : 0.180 R VALUE (WORKING SET, F>4SIG(F)) : NULL FREE R VALUE (F>4SIG(F)) : NULL FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : NULL FREE R VALUE TEST SET COUNT (F>4SIG(F)) : NULL TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : 3562 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. PROTEIN ATOMS : 0 NUCLEIC ACID ATOMS : 410 HETEROGEN ATOMS : 21 SOLVENT ATOMS : 81 MODEL REFINEMENT. OCCUPANCY SUM OF NON-HYDROGEN ATOMS : 512.00 OCCUPANCY SUM OF HYDROGEN ATOMS : 0.00 NUMBER OF DISCRETELY DISORDERED RESIDUES : NULL NUMBER OF LEAST-SQUARES PARAMETERS : 2051 NUMBER OF RESTRAINTS : 2080 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. BOND LENGTHS (A) : 0.013 ANGLE DISTANCES (A) : 0.029 SIMILAR DISTANCES (NO TARGET VALUES) (A) : 0.023 DISTANCES FROM RESTRAINT PLANES (A) : 0.091 ZERO CHIRAL VOLUMES (A**3) : 0.000 NON-ZERO CHIRAL VOLUMES (A**3) : 0.082 ANTI-BUMPING DISTANCE RESTRAINTS (A) : 0.002 RIGID-BOND ADP COMPONENTS (A**2) : 0.000 SIMILAR ADP COMPONENTS (A**2) : 0.038 APPROXIMATELY ISOTROPIC ADPS (A**2) : 0.000 BULK SOLVENT MODELING. METHOD USED: NULL STEREOCHEMISTRY TARGET VALUES : TAYLOR AND KENNARD SPECIAL CASE: DAPI DICTIONARY BASED ON CSD OTHER REFINEMENT REMARKS: NULL ; 4 ; 432D COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 ; 100 ; THIS ENTRY HAS BEEN PROCESSED BY THE NUCLEIC ACID DATABASE ON 14-OCT-1998. THE NDB ID CODE IS DD0002. ; 105 ; THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING OXYGEN ATOM IS LABELLED O4* INSTEAD OF O1*. ; 106 ; ALL HYDROGEN BONDS BETWEEN BASE PAIRS NOT MENTIONED IN REMARKS 102 AND 103 FOLLOW THE CONVENTIONAL WATSON-CRICK HYDROGEN BONDING PATTERN. THEY HAVE NOT BEEN PRESENTED ON *CONECT* RECORDS IN THIS ENTRY. ; 200 ; EXPERIMENTAL DETAILS EXPERIMENT TYPE : X-RAY DIFFRACTION DATE OF DATA COLLECTION : 15-JUN-1997 TEMPERATURE (KELVIN) : 120.0 PH : 6.90 NUMBER OF CRYSTALS USED : 1 SYNCHROTRON (Y/N) : Y RADIATION SOURCE : ELETTRA-TRIESTE BEAMLINE : 5.2R X-RAY GENERATOR MODEL : NULL MONOCHROMATIC OR LAUE (M/L) : M WAVELENGTH OR RANGE (A) : 1.000 MONOCHROMATOR : NULL OPTICS : NULL DETECTOR TYPE : IMAGE PLATE DETECTOR MANUFACTURER : MARRESEARCH INTENSITY-INTEGRATION SOFTWARE : DENZO DATA SCALING SOFTWARE : SCALEPACK NUMBER OF UNIQUE REFLECTIONS : 4106 RESOLUTION RANGE HIGH (A) : 1.890 RESOLUTION RANGE LOW (A) : 10.000 REJECTION CRITERIA (SIGMA(I)) : 0.000 OVERALL. COMPLETENESS FOR RANGE (%) : 97.1 DATA REDUNDANCY : 5.900 R MERGE (I) : 0.07300 R SYM (I) : NULL FOR THE DATA SET : 13.7800 IN THE HIGHEST RESOLUTION SHELL. HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.89 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.93 COMPLETENESS FOR SHELL (%) : 95.1 DATA REDUNDANCY IN SHELL : 4.00 R MERGE FOR SHELL (I) : 0.29100 R SYM FOR SHELL (I) : NULL FOR SHELL : 5.550 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH METHOD USED TO DETERMINE THE STRUCTURE: NULL SOFTWARE USED: NULL STARTING MODEL: BD0006 USED AS STARTING MODEL FOR REFINEMENT REMARK: NULL ; 202 ; ANTIPARALLEL TRIPLEX IS GENERATED BY APPLYING SYMMETRY OPERATION -X, 1/2+Y, 1/2-Z PARALLEL TRIPLEX IS GENERATED BY APPLYING SYMMETRY OPERATION 1/2-X, -Y, 1/2+Z ; 280 ; CRYSTAL SOLVENT CONTENT, VS (%): NULL MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL CRYSTALLIZATION CONDITIONS: SODIUM CACODYLATE, MGCL2, SPERMINE, MPD ; 290 ; CRYSTALLOGRAPHIC SYMMETRY SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 SYMOP SYMMETRY NNNMMM OPERATOR 1555 X,Y,Z 2555 1/2-X,-Y,1/2+Z 3555 -X,1/2+Y,1/2-Z 4555 1/2+X,1/2-Y,-Z WHERE NNN -> OPERATOR NUMBER MMM -> TRANSLATION VECTOR CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY RELATED MOLECULES. SMTRY1 1 1.000000 0.000000 0.000000 0.00000 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 SMTRY1 2 -1.000000 0.000000 0.000000 12.80800 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 SMTRY3 2 0.000000 0.000000 1.000000 26.48050 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 SMTRY2 3 0.000000 1.000000 0.000000 18.28150 SMTRY3 3 0.000000 0.000000 -1.000000 26.48050 SMTRY1 4 1.000000 0.000000 0.000000 12.80800 SMTRY2 4 0.000000 -1.000000 0.000000 18.28150 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK: NULL ; 300 ; BIOMOLECULE: 1 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 2 CHAIN(S). SEE REMARK 350 FOR INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S). ; 350 ; GENERATING THE BIOMOLECULE COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. BIOMOLECULE: 1 APPLY THE FOLLOWING TO CHAINS: A, B BIOMT1 1 1.000000 0.000000 0.000000 0.00000 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 ; _cell.entry_id 432D _cell.length_a 25.616 _cell.length_b 36.563 _cell.length_c 52.961 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.volume 49603.2 _cell.details ? _cell.Z_PDB 8 _symmetry.entry_id 432D _symmetry.space_group_name_H-M 'P 21 21 21 ' #################### # # # AUDIT # # # #################### _audit.revision_id 432D _audit.creation_date 1998-10-14 _audit.update_record ; 1999-12-21 Converted to mmCIF format by pdb2cif.pl 2.3.7 ; ############################# # # # STRUCT_KEYWORDS # # # ############################# loop_ _struct_keywords.entry_id _struct_keywords.text 432D 'DEOXYRIBONUCLEIC ACID' 432D 'DNA-DRUG COMPLEX' 432D 'TRIPLET FORMATION' 432D '4'' 432D '6-DIAMIDINO-2-PHENYL INDOLE' 432D 'DAPI' 432D 'MINOR GROOVE BINDER' ########################## # # # ENTITY_POLY_SEQ # # # ########################## loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 G 1 2 G 1 3 C 1 4 C 1 5 A 1 6 A 1 7 T 1 8 T 1 9 G 1 10 G loop_ _entity.id _entity.type _entity.details 1 polymer ; Nucleic Acid chain: A, B ; 3 non-polymer 'het group DAP' 4 water 'HOH' loop_ _entity_name_com.entity_id _entity_name_com.name 3 ; 6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE ; loop_ _struct_asym.entity_id _struct_asym.id 1 A 1 B 3 DAP 4 HOH #################### # # # CHEM_COMP # # # #################### loop_ _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.formula _chem_comp.name _chem_comp.mon_nstd_details DAP no ; C16 H15 N5 ; ; 6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE ; ; ; HOH no ; 81(H2 O1) ; ; ; ; ; A yes 'C10 H14 N5 O7 P1' "Adenosine" . C yes 'C9 H14 N3 O8 P1' "Cytidine" . G yes 'C10 H14 N5 O8 P1' "Guanosine" . T yes 'C10 H15 N2 O8 P1' "Thymidine" . ###################### # # # ATOM_SITES # # # ###################### loop_ _database_pdb_matrix.entry_id _database_pdb_matrix.origx[1][1] _database_pdb_matrix.origx[1][2] _database_pdb_matrix.origx[1][3] _database_pdb_matrix.origx_vector[1] _database_pdb_matrix.origx[2][1] _database_pdb_matrix.origx[2][2] _database_pdb_matrix.origx[2][3] _database_pdb_matrix.origx_vector[2] _database_pdb_matrix.origx[3][1] _database_pdb_matrix.origx[3][2] _database_pdb_matrix.origx[3][3] _database_pdb_matrix.origx_vector[3] 432D 1.000000 0.000000 0.000000 0.00000 0.000000 1.000000 0.000000 0.00000 0.000000 0.000000 1.000000 0.00000 loop_ _atom_sites.entry_id _atom_sites.cartn_transform_axes _atom_sites.fract_transf_matrix[1][1] _atom_sites.fract_transf_matrix[1][2] _atom_sites.fract_transf_matrix[1][3] _atom_sites.fract_transf_vector[1] _atom_sites.fract_transf_matrix[2][1] _atom_sites.fract_transf_matrix[2][2] _atom_sites.fract_transf_matrix[2][3] _atom_sites.fract_transf_vector[2] _atom_sites.fract_transf_matrix[3][1] _atom_sites.fract_transf_matrix[3][2] _atom_sites.fract_transf_matrix[3][3] _atom_sites.fract_transf_vector[3] 432D 'See _atom_sites.fract_transf_matrix[i][j]' 0.039038 0.000000 0.000000 0.00000 0.000000 0.027350 0.000000 0.00000 0.000000 0.000000 0.018882 0.00000 #################### # # # ATOM_SITE # # # #################### loop_ _atom_site.label_seq_id _atom_site.auth_asym_id _atom_site.group_PDB _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.auth_seq_id _atom_site.label_alt_id _atom_site.cartn_x _atom_site.cartn_y _atom_site.cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.footnote_id _atom_site.label_entity_id _atom_site.id 1 . ATOM O O5* G A 1 . 21.591 9.439 -4.996 1.00 41.60 . 1 1 1 . ATOM C C5* G A 1 . 21.059 9.900 -3.721 1.00 32.46 . 1 2 1 . ATOM C C4* G A 1 . 20.104 8.875 -3.158 1.00 29.14 . 1 3 1 . ATOM O O4* G A 1 . 20.737 7.649 -2.855 1.00 24.87 . 1 4 1 . ATOM C C3* G A 1 . 19.373 9.310 -1.880 1.00 29.64 . 1 5 1 . ATOM O O3* G A 1 . 17.955 9.246 -2.084 1.00 34.02 . 1 6 1 . ATOM C C2* G A 1 . 19.864 8.348 -0.826 1.00 27.32 . 1 7 1 . ATOM C C1* G A 1 . 20.203 7.083 -1.629 1.00 22.29 . 1 8 1 . ATOM N N9 G A 1 . 21.259 6.238 -1.133 1.00 16.79 . 1 9 1 . ATOM C C8 G A 1 . 22.506 6.629 -0.683 1.00 14.05 . 1 10 1 . ATOM N N7 G A 1 . 23.255 5.638 -0.275 1.00 14.57 . 1 11 1 . ATOM C C5 G A 1 . 22.447 4.517 -0.468 1.00 14.65 . 1 12 1 . ATOM C C6 G A 1 . 22.738 3.151 -0.271 1.00 14.16 . 1 13 1 . ATOM O O6 G A 1 . 23.780 2.666 0.166 1.00 19.69 . 1 14 1 . ATOM N N1 G A 1 . 21.683 2.314 -0.626 1.00 12.94 . 1 15 1 . ATOM C C2 G A 1 . 20.489 2.756 -1.144 1.00 12.78 . 1 16 1 . ATOM N N2 G A 1 . 19.593 1.818 -1.424 1.00 13.30 . 1 17 1 . ATOM N N3 G A 1 . 20.224 4.031 -1.364 1.00 13.93 . 1 18 1 . ATOM C C4 G A 1 . 21.228 4.861 -1.001 1.00 14.27 . 1 19 2 . ATOM P P G A 2 . 16.926 10.319 -1.435 1.00 31.57 . 1 20 2 . ATOM O O1P G A 2 . 16.071 10.885 -2.530 1.00 38.16 . 1 21 2 . ATOM O O2P G A 2 . 17.786 11.310 -0.771 1.00 30.33 . 1 22 2 . ATOM O O5* G A 2 . 16.056 9.353 -0.497 1.00 26.45 . 1 23 2 . ATOM C C5* G A 2 . 15.238 8.379 -1.220 1.00 23.12 . 1 24 2 . ATOM C C4* G A 2 . 14.857 7.387 -0.127 1.00 21.16 . 1 25 2 . ATOM O O4* G A 2 . 15.995 6.588 0.156 1.00 19.29 . 1 26 2 . ATOM C C3* G A 2 . 14.425 8.034 1.173 1.00 18.47 . 1 27 2 . ATOM O O3* G A 2 . 13.334 7.362 1.818 1.00 18.35 . 1 28 2 . ATOM C C2* G A 2 . 15.662 7.926 2.056 1.00 18.45 . 1 29 2 . ATOM C C1* G A 2 . 16.215 6.580 1.562 1.00 16.47 . 1 30 2 . ATOM N N9 G A 2 . 17.606 6.331 1.809 1.00 13.90 . 1 31 2 . ATOM C C8 G A 2 . 18.601 7.212 2.157 1.00 14.56 . 1 32 2 . ATOM N N7 G A 2 . 19.756 6.654 2.351 1.00 13.54 . 1 33 2 . ATOM C C5 G A 2 . 19.494 5.290 2.226 1.00 13.69 . 1 34 2 . ATOM C C6 G A 2 . 20.331 4.162 2.384 1.00 13.05 . 1 35 2 . ATOM O O6 G A 2 . 21.533 4.063 2.652 1.00 14.99 . 1 36 2 . ATOM N N1 G A 2 . 19.618 2.996 2.137 1.00 16.02 . 1 37 2 . ATOM C C2 G A 2 . 18.287 2.888 1.827 1.00 16.52 . 1 38 2 . ATOM N N2 G A 2 . 17.805 1.649 1.623 1.00 15.78 . 1 39 2 . ATOM N N3 G A 2 . 17.471 3.935 1.701 1.00 16.52 . 1 40 2 . ATOM C C4 G A 2 . 18.171 5.082 1.912 1.00 15.27 . 1 41 3 . ATOM P P C A 3 . 11.822 7.695 1.340 1.00 21.84 . 1 42 3 . ATOM O O1P C A 3 . 11.096 6.502 1.822 1.00 24.15 . 1 43 3 . ATOM O O2P C A 3 . 11.863 7.931 -0.130 1.00 28.34 . 1 44 3 . ATOM O O5* C A 3 . 11.500 9.056 2.121 1.00 23.14 . 1 45 3 . ATOM C C5* C A 3 . 11.993 9.231 3.467 1.00 20.12 . 1 46 3 . ATOM C C4* C A 3 . 12.608 10.621 3.536 1.00 20.65 . 1 47 3 . ATOM O O4* C A 3 . 11.671 11.591 3.149 1.00 20.71 . 1 48 3 . ATOM C C3* C A 3 . 13.069 10.991 4.945 1.00 22.34 . 1 49 3 . ATOM O O3* C A 3 . 14.471 10.834 5.103 1.00 27.14 . 1 50 3 . ATOM C C2* C A 3 . 12.686 12.458 5.107 1.00 22.14 . 1 51 3 . ATOM C C1* C A 3 . 11.894 12.828 3.888 1.00 18.32 . 1 52 3 . ATOM N N1 C A 3 . 10.623 13.439 4.119 1.00 15.45 . 1 53 3 . ATOM C C2 C A 3 . 10.564 14.834 3.922 1.00 13.73 . 1 54 3 . ATOM O O2 C A 3 . 11.592 15.411 3.584 1.00 15.30 . 1 55 3 . ATOM N N3 C A 3 . 9.395 15.485 4.121 1.00 10.07 . 1 56 3 . ATOM C C4 C A 3 . 8.313 14.813 4.512 1.00 11.84 . 1 57 3 . ATOM N N4 C A 3 . 7.182 15.516 4.670 1.00 13.10 . 1 58 3 . ATOM C C5 C A 3 . 8.341 13.389 4.709 1.00 14.07 . 1 59 3 . ATOM C C6 C A 3 . 9.507 12.758 4.511 1.00 13.14 . 1 60 4 . ATOM P P C A 4 . 15.191 10.390 6.465 1.00 32.06 . 1 61 4 . ATOM O O1P C A 4 . 16.620 10.054 6.232 1.00 42.48 . 1 62 4 . ATOM O O2P C A 4 . 14.388 9.258 6.947 1.00 36.16 . 1 63 4 . ATOM O O5* C A 4 . 15.050 11.719 7.371 1.00 29.05 . 1 64 4 . ATOM C C5* C A 4 . 15.666 12.950 6.945 1.00 23.71 . 1 65 4 . ATOM C C4* C A 4 . 15.170 14.047 7.871 1.00 18.96 . 1 66 4 . ATOM O O4* C A 4 . 13.851 14.341 7.486 1.00 19.00 . 1 67 4 . ATOM C C3* C A 4 . 15.129 13.751 9.361 1.00 19.77 . 1 68 4 . ATOM O O3* C A 4 . 15.489 14.887 10.148 1.00 25.78 . 1 69 4 . ATOM C C2* C A 4 . 13.638 13.452 9.624 1.00 16.89 . 1 70 4 . ATOM C C1* C A 4 . 13.082 14.524 8.688 1.00 19.68 . 1 71 4 . ATOM N N1 C A 4 . 11.685 14.430 8.422 1.00 18.89 . 1 72 4 . ATOM C C2 C A 4 . 11.092 15.609 7.969 1.00 17.12 . 1 73 4 . ATOM O O2 C A 4 . 11.813 16.598 7.818 1.00 21.23 . 1 74 4 . ATOM N N3 C A 4 . 9.766 15.606 7.722 1.00 16.63 . 1 75 4 . ATOM C C4 C A 4 . 9.049 14.495 7.851 1.00 15.34 . 1 76 4 . ATOM N N4 C A 4 . 7.746 14.611 7.554 1.00 18.19 . 1 77 4 . ATOM C C5 C A 4 . 9.636 13.292 8.304 1.00 17.66 . 1 78 4 . ATOM C C6 C A 4 . 10.952 13.296 8.574 1.00 19.36 . 1 79 5 . ATOM P P A A 5 . 16.838 15.077 10.971 1.00 31.06 . 1 80 5 . ATOM O O1P A A 5 . 17.986 14.482 10.202 1.00 36.98 . 1 81 5 . ATOM O O2P A A 5 . 16.569 14.350 12.239 1.00 35.94 . 1 82 5 . ATOM O O5* A A 5 . 16.978 16.651 11.124 1.00 30.57 . 1 83 5 . ATOM C C5* A A 5 . 16.919 17.475 9.932 1.00 31.64 . 1 84 5 . ATOM C C4* A A 5 . 16.224 18.767 10.300 1.00 33.69 . 1 85 5 . ATOM O O4* A A 5 . 14.822 18.626 10.219 1.00 36.63 . 1 86 5 . ATOM C C3* A A 5 . 16.487 19.295 11.720 1.00 32.41 . 1 87 5 . ATOM O O3* A A 5 . 16.340 20.697 11.744 1.00 32.58 . 1 88 5 . ATOM C C2* A A 5 . 15.409 18.554 12.510 1.00 33.19 . 1 89 5 . ATOM C C1* A A 5 . 14.226 18.707 11.552 1.00 33.75 . 1 90 5 . ATOM N N9 A A 5 . 13.089 17.763 11.513 1.00 28.98 . 1 91 5 . ATOM C C8 A A 5 . 13.236 16.438 11.750 1.00 30.70 . 1 92 5 . ATOM N N7 A A 5 . 12.105 15.765 11.686 1.00 31.90 . 1 93 5 . ATOM C C5 A A 5 . 11.157 16.726 11.391 1.00 30.61 . 1 94 5 . ATOM C C6 A A 5 . 9.771 16.648 11.179 1.00 30.03 . 1 95 5 . ATOM N N6 A A 5 . 9.057 15.515 11.242 1.00 21.58 . 1 96 5 . ATOM N N1 A A 5 . 9.126 17.807 10.915 1.00 30.69 . 1 97 5 . ATOM C C2 A A 5 . 9.825 18.934 10.850 1.00 27.79 . 1 98 5 . ATOM N N3 A A 5 . 11.124 19.114 11.018 1.00 27.76 . 1 99 5 . ATOM C C4 A A 5 . 11.748 17.969 11.300 1.00 27.54 . 1 100 6 . ATOM P P A A 6 . 16.535 21.671 13.000 1.00 34.45 . 1 101 6 . ATOM O O1P A A 6 . 17.437 22.805 12.575 1.00 41.28 . 1 102 6 . ATOM O O2P A A 6 . 17.147 20.824 14.062 1.00 26.08 . 1 103 6 . ATOM O O5* A A 6 . 15.093 22.178 13.369 1.00 29.65 . 1 104 6 . ATOM C C5* A A 6 . 14.254 22.828 12.373 1.00 31.79 . 1 105 6 . ATOM C C4* A A 6 . 12.885 22.757 13.041 1.00 33.78 . 1 106 6 . ATOM O O4* A A 6 . 12.499 21.402 13.179 1.00 31.47 . 1 107 6 . ATOM C C3* A A 6 . 12.875 23.351 14.460 1.00 35.88 . 1 108 6 . ATOM O O3* A A 6 . 12.117 24.548 14.483 1.00 38.68 . 1 109 6 . ATOM C C2* A A 6 . 12.313 22.233 15.337 1.00 35.52 . 1 110 6 . ATOM C C1* A A 6 . 11.545 21.402 14.300 1.00 32.06 . 1 111 6 . ATOM N N9 A A 6 . 11.207 19.975 14.464 1.00 27.23 . 1 112 6 . ATOM C C8 A A 6 . 12.138 19.044 14.819 1.00 25.33 . 1 113 6 . ATOM N N7 A A 6 . 11.647 17.829 14.882 1.00 23.31 . 1 114 6 . ATOM C C5 A A 6 . 10.322 18.004 14.534 1.00 21.49 . 1 115 6 . ATOM C C6 A A 6 . 9.267 17.066 14.412 1.00 19.56 . 1 116 6 . ATOM N N6 A A 6 . 9.500 15.773 14.661 1.00 17.40 . 1 117 6 . ATOM N N1 A A 6 . 8.092 17.557 14.028 1.00 20.20 . 1 118 6 . ATOM C C2 A A 6 . 7.943 18.869 13.783 1.00 22.16 . 1 119 6 . ATOM N N3 A A 6 . 8.863 19.842 13.857 1.00 22.14 . 1 120 6 . ATOM C C4 A A 6 . 10.034 19.307 14.234 1.00 21.92 . 1 121 7 . ATOM P P T A 7 . 11.631 25.337 15.785 1.00 42.18 . 1 122 7 . ATOM O O1P T A 7 . 11.295 26.745 15.407 1.00 37.21 . 1 123 7 . ATOM O O2P T A 7 . 12.720 25.177 16.765 1.00 42.85 . 1 124 7 . ATOM O O5* T A 7 . 10.259 24.598 16.188 1.00 41.56 . 1 125 7 . ATOM C C5* T A 7 . 9.040 25.209 15.647 1.00 38.30 . 1 126 7 . ATOM C C4* T A 7 . 7.954 24.223 16.019 1.00 35.08 . 1 127 7 . ATOM O O4* T A 7 . 8.507 22.921 16.186 1.00 33.18 . 1 128 7 . ATOM C C3* T A 7 . 7.238 24.534 17.338 1.00 32.68 . 1 129 7 . ATOM O O3* T A 7 . 5.976 25.119 17.041 1.00 34.79 . 1 130 7 . ATOM C C2* T A 7 . 7.127 23.188 18.028 1.00 31.65 . 1 131 7 . ATOM C C1* T A 7 . 7.483 22.178 16.901 1.00 30.80 . 1 132 7 . ATOM N N1 T A 7 . 8.133 20.973 17.157 1.00 27.10 . 1 133 7 . ATOM C C2 T A 7 . 7.385 19.826 16.947 1.00 26.90 . 1 134 7 . ATOM O O2 T A 7 . 6.239 19.839 16.560 1.00 27.46 . 1 135 7 . ATOM N N3 T A 7 . 8.022 18.626 17.202 1.00 24.46 . 1 136 7 . ATOM C C4 T A 7 . 9.314 18.488 17.638 1.00 24.32 . 1 137 7 . ATOM O O4 T A 7 . 9.832 17.405 17.848 1.00 24.77 . 1 138 7 . ATOM C C5 T A 7 . 10.048 19.725 17.825 1.00 24.81 . 1 139 7 . ATOM C C5M T A 7 . 11.478 19.632 18.317 1.00 25.51 . 1 140 7 . ATOM C C6 T A 7 . 9.445 20.879 17.584 1.00 26.13 . 1 141 8 . ATOM P P T A 8 . 4.947 25.616 18.167 1.00 36.79 . 1 142 8 . ATOM O O1P T A 8 . 3.963 26.587 17.607 1.00 48.18 . 1 143 8 . ATOM O O2P T A 8 . 5.868 26.158 19.195 1.00 25.93 . 1 144 8 . ATOM O O5* T A 8 . 4.179 24.301 18.648 1.00 32.77 . 1 145 8 . ATOM C C5* T A 8 . 3.415 23.505 17.712 1.00 27.47 . 1 146 8 . ATOM C C4* T A 8 . 3.026 22.277 18.508 1.00 21.61 . 1 147 8 . ATOM O O4* T A 8 . 4.173 21.545 18.862 1.00 20.36 . 1 148 8 . ATOM C C3* T A 8 . 2.302 22.559 19.821 1.00 18.88 . 1 149 8 . ATOM O O3* T A 8 . 0.909 22.352 19.682 1.00 19.39 . 1 150 8 . ATOM C C2* T A 8 . 2.927 21.601 20.815 1.00 17.54 . 1 151 8 . ATOM C C1* T A 8 . 3.729 20.643 19.959 1.00 19.55 . 1 152 8 . ATOM N N1 T A 8 . 4.998 20.152 20.300 1.00 18.17 . 1 153 8 . ATOM C C2 T A 8 . 5.127 18.777 20.287 1.00 19.25 . 1 154 8 . ATOM O O2 T A 8 . 4.193 18.044 19.994 1.00 19.86 . 1 155 8 . ATOM N N3 T A 8 . 6.380 18.296 20.616 1.00 16.62 . 1 156 8 . ATOM C C4 T A 8 . 7.469 19.078 20.949 1.00 17.60 . 1 157 8 . ATOM O O4 T A 8 . 8.549 18.595 21.262 1.00 27.10 . 1 158 8 . ATOM C C5 T A 8 . 7.251 20.511 20.936 1.00 16.82 . 1 159 8 . ATOM C C5M T A 8 . 8.403 21.419 21.310 1.00 22.22 . 1 160 8 . ATOM C C6 T A 8 . 6.052 20.985 20.624 1.00 15.14 . 1 161 9 . ATOM P P G A 9 . -0.235 22.544 20.742 1.00 22.45 . 1 162 9 . ATOM O O1P G A 9 . -1.563 22.696 20.062 1.00 23.82 . 1 163 9 . ATOM O O2P G A 9 . 0.119 23.730 21.556 1.00 24.27 . 1 164 9 . ATOM O O5* G A 9 . -0.250 21.168 21.595 1.00 21.08 . 1 165 9 . ATOM C C5* G A 9 . -0.739 19.977 20.949 1.00 19.90 . 1 166 9 . ATOM C C4* G A 9 . -0.521 18.789 21.871 1.00 17.36 . 1 167 9 . ATOM O O4* G A 9 . 0.836 18.512 22.042 1.00 15.78 . 1 168 9 . ATOM C C3* G A 9 . -1.140 18.958 23.266 1.00 17.68 . 1 169 9 . ATOM O O3* G A 9 . -2.221 18.043 23.387 1.00 19.84 . 1 170 9 . ATOM C C2* G A 9 . 0.007 18.733 24.238 1.00 15.16 . 1 171 9 . ATOM C C1* G A 9 . 0.997 17.957 23.393 1.00 15.08 . 1 172 9 . ATOM N N9 G A 9 . 2.420 18.093 23.591 1.00 13.35 . 1 173 9 . ATOM C C8 G A 9 . 3.156 19.239 23.663 1.00 15.50 . 1 174 9 . ATOM N N7 G A 9 . 4.443 19.052 23.820 1.00 16.36 . 1 175 9 . ATOM C C5 G A 9 . 4.527 17.662 23.846 1.00 15.10 . 1 176 9 . ATOM C C6 G A 9 . 5.690 16.866 23.989 1.00 16.93 . 1 177 9 . ATOM O O6 G A 9 . 6.815 17.342 24.074 1.00 15.99 . 1 178 9 . ATOM N N1 G A 9 . 5.396 15.495 23.951 1.00 15.81 . 1 179 9 . ATOM C C2 G A 9 . 4.128 14.991 23.796 1.00 14.13 . 1 180 9 . ATOM N N2 G A 9 . 4.029 13.635 23.783 1.00 11.26 . 1 181 9 . ATOM N N3 G A 9 . 3.027 15.717 23.662 1.00 12.77 . 1 182 9 . ATOM C C4 G A 9 . 3.311 17.053 23.695 1.00 15.14 . 1 183 10 . ATOM P P G A 10 . -3.100 17.836 24.715 1.00 23.89 . 1 184 10 . ATOM O O1P G A 10 . -4.404 17.229 24.268 1.00 25.66 . 1 185 10 . ATOM O O2P G A 10 . -3.187 19.135 25.363 1.00 20.47 . 1 186 10 . ATOM O O5* G A 10 . -2.274 16.744 25.564 1.00 20.89 . 1 187 10 . ATOM C C5* G A 10 . -2.102 15.405 24.989 1.00 17.85 . 1 188 10 . ATOM C C4* G A 10 . -1.195 14.748 26.014 1.00 19.71 . 1 189 10 . ATOM O O4* G A 10 . 0.098 15.317 25.835 1.00 19.31 . 1 190 10 . ATOM C C3* G A 10 . -1.547 14.938 27.480 1.00 21.89 . 1 191 10 . ATOM O O3* G A 10 . -1.932 13.737 28.182 1.00 27.29 . 1 192 10 . ATOM C C2* G A 10 . -0.257 15.447 28.133 1.00 20.47 . 1 193 10 . ATOM C C1* G A 10 . 0.796 15.129 27.062 1.00 17.40 . 1 194 10 . ATOM N N9 G A 10 . 1.973 15.966 27.072 1.00 13.70 . 1 195 10 . ATOM C C8 G A 10 . 2.014 17.346 27.168 1.00 12.04 . 1 196 10 . ATOM N N7 G A 10 . 3.232 17.794 27.200 1.00 13.28 . 1 197 10 . ATOM C C5 G A 10 . 4.026 16.654 27.256 1.00 14.54 . 1 198 10 . ATOM C C6 G A 10 . 5.422 16.517 27.288 1.00 13.29 . 1 199 10 . ATOM O O6 G A 10 . 6.290 17.403 27.346 1.00 15.79 . 1 200 10 . ATOM N N1 G A 10 . 5.810 15.184 27.289 1.00 14.09 . 1 201 10 . ATOM C C2 G A 10 . 4.958 14.102 27.232 1.00 16.71 . 1 202 10 . ATOM N N2 G A 10 . 5.541 12.882 27.220 1.00 13.96 . 1 203 10 . ATOM N N3 G A 10 . 3.648 14.218 27.146 1.00 15.56 . 1 204 10 . ATOM C C4 G A 10 . 3.255 15.517 27.172 1.00 14.75 . 1 205 #10 . TER # . . G A 10 . . . . . . . 1 206 1 . ATOM O O5* G B 11 . 15.167 24.175 32.955 1.00 35.04 . 1 207 1 . ATOM C C5* G B 11 . 16.172 23.382 33.630 1.00 30.01 . 1 208 1 . ATOM C C4* G B 11 . 15.805 21.946 33.330 1.00 27.42 . 1 209 1 . ATOM O O4* G B 11 . 14.436 21.716 33.568 1.00 23.94 . 1 210 1 . ATOM C C3* G B 11 . 16.082 21.569 31.881 1.00 26.68 . 1 211 1 . ATOM O O3* G B 11 . 16.736 20.301 31.806 1.00 26.64 . 1 212 1 . ATOM C C2* G B 11 . 14.700 21.561 31.229 1.00 25.08 . 1 213 1 . ATOM C C1* G B 11 . 13.812 21.126 32.388 1.00 23.97 . 1 214 1 . ATOM N N9 G B 11 . 12.444 21.574 32.438 1.00 22.26 . 1 215 1 . ATOM C C8 G B 11 . 11.982 22.865 32.320 1.00 20.25 . 1 216 1 . ATOM N N7 G B 11 . 10.686 22.977 32.423 1.00 19.09 . 1 217 1 . ATOM C C5 G B 11 . 10.262 21.681 32.650 1.00 19.23 . 1 218 1 . ATOM C C6 G B 11 . 8.946 21.206 32.858 1.00 19.51 . 1 219 1 . ATOM O O6 G B 11 . 7.910 21.893 32.868 1.00 18.23 . 1 220 1 . ATOM N N1 G B 11 . 8.915 19.834 33.041 1.00 19.84 . 1 221 1 . ATOM C C2 G B 11 . 10.044 19.031 33.044 1.00 19.07 . 1 222 1 . ATOM N N2 G B 11 . 9.822 17.712 33.246 1.00 19.50 . 1 223 1 . ATOM N N3 G B 11 . 11.277 19.462 32.873 1.00 18.34 . 1 224 1 . ATOM C C4 G B 11 . 11.327 20.806 32.677 1.00 21.86 . 1 225 2 . ATOM P P G B 12 . 17.372 19.808 30.430 1.00 30.52 . 1 226 2 . ATOM O O1P G B 12 . 18.772 19.529 30.811 1.00 33.59 . 1 227 2 . ATOM O O2P G B 12 . 17.234 20.810 29.317 1.00 22.29 . 1 228 2 . ATOM O O5* G B 12 . 16.494 18.519 30.054 1.00 29.48 . 1 229 2 . ATOM C C5* G B 12 . 16.227 17.524 31.085 1.00 26.28 . 1 230 2 . ATOM C C4* G B 12 . 15.182 16.582 30.504 1.00 24.74 . 1 231 2 . ATOM O O4* G B 12 . 13.906 17.198 30.635 1.00 20.91 . 1 232 2 . ATOM C C3* G B 12 . 15.358 16.219 29.033 1.00 23.80 . 1 233 2 . ATOM O O3* G B 12 . 15.041 14.869 28.741 1.00 25.41 . 1 234 2 . ATOM C C2* G B 12 . 14.391 17.234 28.361 1.00 20.35 . 1 235 2 . ATOM C C1* G B 12 . 13.246 17.112 29.356 1.00 18.43 . 1 236 2 . ATOM N N9 G B 12 . 12.199 18.098 29.375 1.00 16.97 . 1 237 2 . ATOM C C8 G B 12 . 12.325 19.435 29.072 1.00 14.30 . 1 238 2 . ATOM N N7 G B 12 . 11.187 20.065 29.215 1.00 15.20 . 1 239 2 . ATOM C C5 G B 12 . 10.279 19.100 29.570 1.00 12.17 . 1 240 2 . ATOM C C6 G B 12 . 8.886 19.216 29.778 1.00 15.65 . 1 241 2 . ATOM O O6 G B 12 . 8.227 20.284 29.711 1.00 18.41 . 1 242 2 . ATOM N N1 G B 12 . 8.295 18.008 30.155 1.00 14.75 . 1 243 2 . ATOM C C2 G B 12 . 9.012 16.819 30.247 1.00 15.18 . 1 244 2 . ATOM N N2 G B 12 . 8.320 15.717 30.611 1.00 15.71 . 1 245 2 . ATOM N N3 G B 12 . 10.311 16.702 30.022 1.00 16.79 . 1 246 2 . ATOM C C4 G B 12 . 10.892 17.876 29.676 1.00 14.27 . 1 247 3 . ATOM P P C B 13 . 15.756 13.960 27.620 1.00 34.00 . 1 248 3 . ATOM O O1P C B 13 . 17.155 13.596 28.041 1.00 30.15 . 1 249 3 . ATOM O O2P C B 13 . 15.743 14.782 26.374 1.00 30.36 . 1 250 3 . ATOM O O5* C B 13 . 14.835 12.654 27.505 1.00 29.12 . 1 251 3 . ATOM C C5* C B 13 . 14.518 11.884 28.686 1.00 23.20 . 1 252 3 . ATOM C C4* C B 13 . 13.144 11.260 28.475 1.00 17.95 . 1 253 3 . ATOM O O4* C B 13 . 12.161 12.213 28.734 1.00 17.37 . 1 254 3 . ATOM C C3* C B 13 . 12.891 10.759 27.070 1.00 19.91 . 1 255 3 . ATOM O O3* C B 13 . 12.887 9.310 27.003 1.00 29.50 . 1 256 3 . ATOM C C2* C B 13 . 11.547 11.283 26.657 1.00 18.31 . 1 257 3 . ATOM C C1* C B 13 . 11.028 12.059 27.850 1.00 18.78 . 1 258 3 . ATOM N N1 C B 13 . 10.553 13.384 27.536 1.00 16.91 . 1 259 3 . ATOM C C2 C B 13 . 9.193 13.609 27.610 1.00 14.39 . 1 260 3 . ATOM O O2 C B 13 . 8.368 12.729 27.928 1.00 19.54 . 1 261 3 . ATOM N N3 C B 13 . 8.740 14.865 27.306 1.00 11.65 . 1 262 3 . ATOM C C4 C B 13 . 9.592 15.825 26.966 1.00 12.20 . 1 263 3 . ATOM N N4 C B 13 . 9.012 17.024 26.710 1.00 12.89 . 1 264 3 . ATOM C C5 C B 13 . 10.997 15.611 26.877 1.00 14.31 . 1 265 3 . ATOM C C6 C B 13 . 11.448 14.373 27.172 1.00 16.66 . 1 266 4 . ATOM P P C B 14 . 13.017 8.688 25.511 1.00 38.09 . 1 267 4 . ATOM O O1P C B 14 . 13.776 7.411 25.537 1.00 42.05 . 1 268 4 . ATOM O O2P C B 14 . 13.769 9.741 24.748 1.00 36.03 . 1 269 4 . ATOM O O5* C B 14 . 11.508 8.562 25.006 1.00 30.18 . 1 270 4 . ATOM C C5* C B 14 . 10.482 7.832 25.687 1.00 24.19 . 1 271 4 . ATOM C C4* C B 14 . 9.202 8.165 24.930 1.00 22.72 . 1 272 4 . ATOM O O4* C B 14 . 8.866 9.509 25.146 1.00 21.00 . 1 273 4 . ATOM C C3* C B 14 . 9.289 7.951 23.418 1.00 21.92 . 1 274 4 . ATOM O O3* C B 14 . 8.317 7.020 22.985 1.00 25.27 . 1 275 4 . ATOM C C2* C B 14 . 9.073 9.328 22.802 1.00 19.48 . 1 276 4 . ATOM C C1* C B 14 . 8.307 10.059 23.909 1.00 21.11 . 1 277 4 . ATOM N N1 C B 14 . 8.533 11.471 23.899 1.00 18.12 . 1 278 4 . ATOM C C2 C B 14 . 7.420 12.313 23.948 1.00 19.06 . 1 279 4 . ATOM O O2 C B 14 . 6.255 11.873 24.000 1.00 15.29 . 1 280 4 . ATOM N N3 C B 14 . 7.652 13.669 23.944 1.00 19.13 . 1 281 4 . ATOM C C4 C B 14 . 8.896 14.152 23.872 1.00 18.25 . 1 282 4 . ATOM N N4 C B 14 . 9.073 15.491 23.873 1.00 19.44 . 1 283 4 . ATOM C C5 C B 14 . 10.049 13.305 23.840 1.00 19.32 . 1 284 4 . ATOM C C6 C B 14 . 9.806 11.976 23.843 1.00 21.25 . 1 285 5 . ATOM P P A B 15 . 8.169 6.385 21.515 1.00 25.40 . 1 286 5 . ATOM O O1P A B 15 . 7.675 4.973 21.694 1.00 26.64 . 1 287 5 . ATOM O O2P A B 15 . 9.500 6.453 20.907 1.00 28.29 . 1 288 5 . ATOM O O5* A B 15 . 7.032 7.287 20.849 1.00 23.80 . 1 289 5 . ATOM C C5* A B 15 . 5.791 7.377 21.609 1.00 26.36 . 1 290 5 . ATOM C C4* A B 15 . 4.967 8.510 21.051 1.00 26.53 . 1 291 5 . ATOM O O4* A B 15 . 5.560 9.776 21.259 1.00 22.37 . 1 292 5 . ATOM C C3* A B 15 . 4.700 8.406 19.537 1.00 28.79 . 1 293 5 . ATOM O O3* A B 15 . 3.368 8.812 19.286 1.00 32.74 . 1 294 5 . ATOM C C2* A B 15 . 5.739 9.365 18.956 1.00 26.37 . 1 295 5 . ATOM C C1* A B 15 . 5.555 10.501 19.993 1.00 24.12 . 1 296 5 . ATOM N N9 A B 15 . 6.530 11.594 20.149 1.00 19.39 . 1 297 5 . ATOM C C8 A B 15 . 7.867 11.388 20.047 1.00 20.39 . 1 298 5 . ATOM N N7 A B 15 . 8.609 12.458 20.219 1.00 22.18 . 1 299 5 . ATOM C C5 A B 15 . 7.651 13.442 20.431 1.00 22.78 . 1 300 5 . ATOM C C6 A B 15 . 7.795 14.824 20.670 1.00 22.25 . 1 301 5 . ATOM N N6 A B 15 . 9.004 15.388 20.741 1.00 21.76 . 1 302 5 . ATOM N N1 A B 15 . 6.666 15.527 20.851 1.00 20.43 . 1 303 5 . ATOM C C2 A B 15 . 5.486 14.910 20.790 1.00 20.05 . 1 304 5 . ATOM N N3 A B 15 . 5.222 13.610 20.582 1.00 22.11 . 1 305 5 . ATOM C C4 A B 15 . 6.367 12.929 20.391 1.00 21.93 . 1 306 6 . ATOM P P A B 16 . 2.586 8.566 17.904 1.00 34.24 . 1 307 6 . ATOM O O1P A B 16 . 1.609 7.457 18.066 1.00 45.14 . 1 308 6 . ATOM O O2P A B 16 . 3.647 8.272 16.918 1.00 29.07 . 1 309 6 . ATOM O O5* A B 16 . 1.904 9.996 17.715 1.00 28.95 . 1 310 6 . ATOM C C5* A B 16 . 0.962 10.534 18.643 1.00 27.82 . 1 311 6 . ATOM C C4* A B 16 . 0.668 11.965 18.225 1.00 26.68 . 1 312 6 . ATOM O O4* A B 16 . 1.814 12.773 18.354 1.00 25.49 . 1 313 6 . ATOM C C3* A B 16 . 0.182 12.085 16.779 1.00 25.31 . 1 314 6 . ATOM O O3* A B 16 . -0.880 13.039 16.674 1.00 24.43 . 1 315 6 . ATOM C C2* A B 16 . 1.441 12.497 16.026 1.00 24.35 . 1 316 6 . ATOM C C1* A B 16 . 2.194 13.334 17.068 1.00 24.05 . 1 317 6 . ATOM N N9 A B 16 . 3.676 13.409 17.113 1.00 17.76 . 1 318 6 . ATOM C C8 A B 16 . 4.480 12.332 17.109 1.00 18.76 . 1 319 6 . ATOM N N7 A B 16 . 5.770 12.639 17.156 1.00 19.53 . 1 320 6 . ATOM C C5 A B 16 . 5.770 14.021 17.187 1.00 21.55 . 1 321 6 . ATOM C C6 A B 16 . 6.804 14.979 17.240 1.00 21.58 . 1 322 6 . ATOM N N6 A B 16 . 8.104 14.687 17.286 1.00 19.75 . 1 323 6 . ATOM N N1 A B 16 . 6.446 16.267 17.269 1.00 23.44 . 1 324 6 . ATOM C C2 A B 16 . 5.155 16.612 17.239 1.00 23.51 . 1 325 6 . ATOM N N3 A B 16 . 4.109 15.795 17.175 1.00 22.32 . 1 326 6 . ATOM C C4 A B 16 . 4.494 14.509 17.177 1.00 18.08 . 1 327 7 . ATOM P P T B 17 . -1.597 13.304 15.241 1.00 28.98 . 1 328 7 . ATOM O O1P T B 17 . -3.002 13.671 15.485 1.00 31.70 . 1 329 7 . ATOM O O2P T B 17 . -1.356 12.049 14.491 1.00 26.78 . 1 330 7 . ATOM O O5* T B 17 . -0.714 14.514 14.680 1.00 29.27 . 1 331 7 . ATOM C C5* T B 17 . -0.624 15.726 15.479 1.00 25.88 . 1 332 7 . ATOM C C4* T B 17 . 0.367 16.604 14.753 1.00 21.87 . 1 333 7 . ATOM O O4* T B 17 . 1.655 16.058 14.803 1.00 22.39 . 1 334 7 . ATOM C C3* T B 17 . 0.066 16.771 13.256 1.00 23.98 . 1 335 7 . ATOM O O3* T B 17 . -0.716 17.942 13.061 1.00 30.33 . 1 336 7 . ATOM C C2* T B 17 . 1.425 16.811 12.589 1.00 22.68 . 1 337 7 . ATOM C C1* T B 17 . 2.414 16.717 13.732 1.00 22.38 . 1 338 7 . ATOM N N1 T B 17 . 3.562 15.921 13.733 1.00 22.34 . 1 339 7 . ATOM C C2 T B 17 . 4.726 16.645 13.931 1.00 20.18 . 1 340 7 . ATOM O O2 T B 17 . 4.679 17.858 14.076 1.00 29.25 . 1 341 7 . ATOM N N3 T B 17 . 5.853 15.884 13.942 1.00 16.87 . 1 342 7 . ATOM C C4 T B 17 . 6.004 14.533 13.785 1.00 19.33 . 1 343 7 . ATOM O O4 T B 17 . 7.102 13.969 13.795 1.00 19.01 . 1 344 7 . ATOM C C5 T B 17 . 4.748 13.842 13.572 1.00 21.04 . 1 345 7 . ATOM C C5M T B 17 . 4.790 12.343 13.376 1.00 20.45 . 1 346 7 . ATOM C C6 T B 17 . 3.617 14.556 13.568 1.00 21.63 . 1 347 8 . ATOM P P T B 18 . -0.963 18.643 11.625 1.00 32.34 . 1 348 8 . ATOM O O1P T B 18 . -2.212 19.450 11.707 1.00 28.53 . 1 349 8 . ATOM O O2P T B 18 . -1.079 17.466 10.723 1.00 26.23 . 1 350 8 . ATOM O O5* T B 18 . 0.321 19.542 11.445 1.00 32.29 . 1 351 8 . ATOM C C5* T B 18 . 0.503 20.715 12.268 1.00 29.59 . 1 352 8 . ATOM C C4* T B 18 . 1.852 21.267 11.870 1.00 28.61 . 1 353 8 . ATOM O O4* T B 18 . 2.838 20.263 11.847 1.00 28.34 . 1 354 8 . ATOM C C3* T B 18 . 1.875 21.929 10.489 1.00 29.72 . 1 355 8 . ATOM O O3* T B 18 . 2.526 23.195 10.575 1.00 32.67 . 1 356 8 . ATOM C C2* T B 18 . 2.608 20.898 9.653 1.00 27.10 . 1 357 8 . ATOM C C1* T B 18 . 3.666 20.424 10.666 1.00 24.44 . 1 358 8 . ATOM N N1 T B 18 . 4.277 19.178 10.628 1.00 22.78 . 1 359 8 . ATOM C C2 T B 18 . 5.638 19.153 10.844 1.00 23.75 . 1 360 8 . ATOM O O2 T B 18 . 6.317 20.134 11.093 1.00 27.80 . 1 361 8 . ATOM N N3 T B 18 . 6.253 17.920 10.761 1.00 21.78 . 1 362 8 . ATOM C C4 T B 18 . 5.608 16.717 10.482 1.00 21.20 . 1 363 8 . ATOM O O4 T B 18 . 6.280 15.689 10.458 1.00 21.81 . 1 364 8 . ATOM C C5 T B 18 . 4.191 16.807 10.290 1.00 22.81 . 1 365 8 . ATOM C C5M T B 18 . 3.384 15.557 9.968 1.00 22.06 . 1 366 8 . ATOM C C6 T B 18 . 3.579 18.007 10.335 1.00 25.11 . 1 367 9 . ATOM P P G B 19 . 2.677 24.180 9.312 1.00 32.07 . 1 368 9 . ATOM O O1P G B 19 . 1.972 25.468 9.614 1.00 38.34 . 1 369 9 . ATOM O O2P G B 19 . 1.995 23.395 8.239 1.00 36.01 . 1 370 9 . ATOM O O5* G B 19 . 4.216 24.356 9.107 1.00 28.96 . 1 371 9 . ATOM C C5* G B 19 . 5.212 24.346 10.127 1.00 29.22 . 1 372 9 . ATOM C C4* G B 19 . 6.565 24.569 9.516 1.00 26.28 . 1 373 9 . ATOM O O4* G B 19 . 7.176 23.352 9.211 1.00 25.54 . 1 374 9 . ATOM C C3* G B 19 . 6.631 25.390 8.225 1.00 26.87 . 1 375 9 . ATOM O O3* G B 19 . 7.799 26.221 8.223 1.00 28.68 . 1 376 9 . ATOM C C2* G B 19 . 6.643 24.336 7.135 1.00 23.68 . 1 377 9 . ATOM C C1* G B 19 . 7.358 23.166 7.758 1.00 22.94 . 1 378 9 . ATOM N N9 G B 19 . 6.845 21.821 7.598 1.00 15.36 . 1 379 9 . ATOM C C8 G B 19 . 5.548 21.428 7.642 1.00 14.99 . 1 380 9 . ATOM N N7 G B 19 . 5.389 20.138 7.536 1.00 16.48 . 1 381 9 . ATOM C C5 G B 19 . 6.679 19.639 7.428 1.00 15.29 . 1 382 9 . ATOM C C6 G B 19 . 7.155 18.314 7.375 1.00 16.22 . 1 383 9 . ATOM O O6 G B 19 . 6.547 17.234 7.328 1.00 18.72 . 1 384 9 . ATOM N N1 G B 19 . 8.548 18.289 7.375 1.00 14.83 . 1 385 9 . ATOM C C2 G B 19 . 9.371 19.382 7.458 1.00 16.01 . 1 386 9 . ATOM N N2 G B 19 . 10.694 19.153 7.425 1.00 23.11 . 1 387 9 . ATOM N N3 G B 19 . 8.942 20.611 7.571 1.00 14.50 . 1 388 9 . ATOM C C4 G B 19 . 7.593 20.671 7.538 1.00 14.53 . 1 389 10 . ATOM P P G B 20 . 8.093 27.236 7.003 1.00 30.56 . 1 390 10 . ATOM O O1P G B 20 . 8.790 28.447 7.498 1.00 37.70 . 1 391 10 . ATOM O O2P G B 20 . 6.758 27.469 6.427 1.00 30.87 . 1 392 10 . ATOM O O5* G B 20 . 9.074 26.376 6.054 1.00 27.20 . 1 393 10 . ATOM C C5* G B 20 . 10.381 26.000 6.579 1.00 23.98 . 1 394 10 . ATOM C C4* G B 20 . 10.983 25.060 5.552 1.00 22.72 . 1 395 10 . ATOM O O4* G B 20 . 10.273 23.813 5.553 1.00 20.36 . 1 396 10 . ATOM C C3* G B 20 . 10.967 25.584 4.125 1.00 21.17 . 1 397 10 . ATOM O O3* G B 20 . 12.268 25.611 3.512 1.00 19.41 . 1 398 10 . ATOM C C2* G B 20 . 10.025 24.614 3.399 1.00 22.22 . 1 399 10 . ATOM C C1* G B 20 . 10.262 23.323 4.189 1.00 20.75 . 1 400 10 . ATOM N N9 G B 20 . 9.240 22.306 4.142 1.00 17.18 . 1 401 10 . ATOM C C8 G B 20 . 7.889 22.491 4.126 1.00 13.08 . 1 402 10 . ATOM N N7 G B 20 . 7.229 21.365 4.105 1.00 16.95 . 1 403 10 . ATOM C C5 G B 20 . 8.222 20.373 4.095 1.00 15.48 . 1 404 10 . ATOM C C6 G B 20 . 8.118 18.956 4.050 1.00 14.29 . 1 405 10 . ATOM O O6 G B 20 . 7.098 18.257 4.038 1.00 16.93 . 1 406 10 . ATOM N N1 G B 20 . 9.364 18.320 4.062 1.00 16.47 . 1 407 10 . ATOM C C2 G B 20 . 10.575 18.975 4.094 1.00 19.34 . 1 408 10 . ATOM N N2 G B 20 . 11.674 18.178 4.065 1.00 13.95 . 1 409 10 . ATOM N N3 G B 20 . 10.669 20.310 4.161 1.00 19.32 . 1 410 10 . ATOM C C4 G B 20 . 9.470 20.943 4.141 1.00 16.36 . 1 411 #10 . TER # . . G B 20 . . . . . . . 1 412 . . HETA N N1 DAP . 21 . 2.077 18.138 17.588 1.00 15.41 . 3 413 . . HETA C C2 DAP . 21 . 0.811 17.858 18.037 1.00 18.15 . 3 414 . . HETA C C3 DAP . 21 . -0.057 18.855 17.610 1.00 18.93 . 3 415 . . HETA C C4 DAP . 21 . 0.453 20.926 16.067 1.00 18.89 . 3 416 . . HETA C C5 DAP . 21 . 1.492 21.512 15.374 1.00 20.23 . 3 417 . . HETA C C6 DAP . 21 . 2.797 21.011 15.414 1.00 23.56 . 3 418 . . HETA C C7 DAP . 21 . 3.133 19.877 16.159 1.00 20.61 . 3 419 . . HETA C C8 DAP . 21 . 2.041 19.284 16.819 1.00 16.80 . 3 420 . . HETA C C9 DAP . 21 . 0.729 19.758 16.797 1.00 18.34 . 3 421 . . HETA C C10 DAP . 21 . 3.874 21.681 14.666 1.00 26.57 . 3 422 . . HETA N N2 DAP . 21 . 3.771 22.943 14.328 1.00 34.92 . 3 423 . . HETA N N3 DAP . 21 . 4.957 21.009 14.360 1.00 22.25 . 3 424 . . HETA C C1* DAP . 21 . 0.603 16.796 19.058 1.00 20.82 . 3 425 . . HETA C C2* DAP . 21 . -0.644 16.247 19.296 1.00 23.09 . 3 426 . . HETA C C3* DAP . 21 . -0.834 15.254 20.253 1.00 24.11 . 3 427 . . HETA C C4* DAP . 21 . 0.272 14.833 20.975 1.00 24.03 . 3 428 . . HETA C C5* DAP . 21 . 1.504 15.360 20.749 1.00 21.45 . 3 429 . . HETA C C6* DAP . 21 . 1.709 16.342 19.786 1.00 19.68 . 3 430 . . HETA C C11 DAP . 21 . 0.081 13.776 21.988 1.00 30.13 . 3 431 . . HETA N N4 DAP . 21 . 1.022 13.568 22.885 1.00 37.26 . 3 432 . . HETA N N5 DAP . 21 . -1.041 13.090 21.974 1.00 30.44 . 3 433 . . HETA O O HOH . 22 . 14.838 3.699 0.548 1.00 18.91 . 4 434 . . HETA O O HOH . 23 . -1.047 19.349 27.758 1.00 40.68 . 4 435 . . HETA O O HOH . 24 . 6.670 24.750 21.453 1.00 37.31 . 4 436 . . HETA O O HOH . 25 . 7.647 9.933 27.670 1.00 25.03 . 4 437 . . HETA O O HOH . 26 . 8.693 24.831 31.280 1.00 32.70 . 4 438 . . HETA O O HOH . 27 . 10.763 19.202 25.518 1.00 19.28 . 4 439 . . HETA O O HOH . 28 . 8.111 22.893 29.126 1.00 20.55 . 4 440 . . HETA O O HOH . 29 . 12.561 10.157 21.950 1.00 43.35 . 4 441 . . HETA O O HOH . 30 . 5.804 13.122 9.801 1.00 21.97 . 4 442 . . HETA O O HOH . 31 . 25.276 6.049 1.135 1.00 29.05 . 4 443 . . HETA O O HOH . 32 . 10.994 22.713 28.312 1.00 18.74 . 4 444 . . HETA O O HOH . 33 . 11.904 16.851 23.159 1.00 32.15 . 4 445 . . HETA O O HOH . 34 . 19.615 10.940 1.890 1.00 41.87 . 4 446 . . HETA O O HOH . 35 . 12.101 10.096 9.176 1.00 43.91 . 4 447 . . HETA O O HOH . 36 . 11.613 7.586 6.446 1.00 54.44 . 4 448 . . HETA O O HOH . 37 . 12.920 4.407 2.462 1.00 36.41 . 4 449 . . HETA O O HOH . 38 . 16.583 7.848 26.035 1.00 23.46 . 4 450 . . HETA O O HOH . 39 . 11.656 5.189 22.199 1.00 27.08 . 4 451 . . HETA O O HOH . 40 . 7.717 10.889 10.740 1.00 40.52 . 4 452 . . HETA O O HOH . 41 . 14.241 17.945 7.237 1.00 40.05 . 4 453 . . HETA O O HOH . 42 . 3.020 12.301 21.079 1.00 17.18 . 4 454 . . HETA O O HOH . 43 . 2.309 10.116 22.677 1.00 24.37 . 4 455 . . HETA O O HOH . 44 . -2.962 21.860 25.146 1.00 34.50 . 4 456 . . HETA O O HOH . 45 . 10.998 19.001 22.637 1.00 25.78 . 4 457 . . HETA O O HOH . 46 . 4.221 10.041 24.100 1.00 23.15 . 4 458 . . HETA O O HOH . 47 . 9.152 3.704 19.284 1.00 58.94 . 4 459 . . HETA O O HOH . 48 . 11.651 14.258 30.763 1.00 26.11 . 4 460 . . HETA O O HOH . 49 . -0.144 17.801 8.545 1.00 41.83 . 4 461 . . HETA O O HOH . 50 . 13.396 2.784 4.616 1.00 21.23 . 4 462 . . HETA O O HOH . 51 . 21.732 8.481 2.924 1.00 25.91 . 4 463 . . HETA O O HOH . 52 . 12.269 16.262 18.388 1.00 43.96 . 4 464 . . HETA O O HOH . 53 . 7.817 21.834 12.740 1.00 39.20 . 4 465 . . HETA O O HOH . 54 . 16.721 6.877 5.445 1.00 28.54 . 4 466 . . HETA O O HOH . 55 . 2.040 26.300 12.560 1.00 34.43 . 4 467 . . HETA O O HOH . 56 . -2.542 12.599 19.666 1.00 31.75 . 4 468 . . HETA O O HOH . 57 . 15.046 20.777 27.622 1.00 40.32 . 4 469 . . HETA O O HOH . 58 . 11.782 30.104 7.935 1.00 48.90 . 4 470 . . HETA O O HOH . 59 . 1.398 13.073 11.823 1.00 36.64 . 4 471 . . HETA O O HOH . 60 . 14.416 4.806 6.024 1.00 37.87 . 4 472 . . HETA O O HOH . 61 . 1.708 21.356 7.044 1.00 38.06 . 4 473 . . HETA O O HOH . 62 . 11.459 1.814 5.652 1.00 38.24 . 4 474 . . HETA O O HOH . 63 . 6.531 26.357 4.428 1.00 33.86 . 4 475 . . HETA O O HOH . 64 . 9.405 11.867 12.190 1.00 36.85 . 4 476 . . HETA O O HOH . 65 . 13.639 11.822 0.897 1.00 35.88 . 4 477 . . HETA O O HOH . 66 . 14.934 21.420 18.389 1.00 38.22 . 4 478 . . HETA O O HOH . 67 . 14.930 19.604 16.250 1.00 39.28 . 4 479 . . HETA O O HOH . 68 . -3.904 18.833 19.927 1.00 43.58 . 4 480 . . HETA O O HOH . 69 . -2.172 22.310 7.834 1.00 43.52 . 4 481 . . HETA O O HOH . 70 . 10.157 24.996 34.822 1.00 49.36 . 4 482 . . HETA O O HOH . 71 . 12.056 21.995 9.775 1.00 55.46 . 4 483 . . HETA O O HOH . 72 . 12.852 6.716 28.034 1.00 44.45 . 4 484 . . HETA O O HOH . 73 . 10.936 5.244 -1.791 1.00 44.03 . 4 485 . . HETA O O HOH . 74 . 18.654 22.617 29.360 1.00 43.97 . 4 486 . . HETA O O HOH . 75 . 15.008 20.056 24.701 1.00 45.97 . 4 487 . . HETA O O HOH . 76 . 2.841 11.892 25.419 1.00 35.71 . 4 488 . . HETA O O HOH . 77 . -0.665 14.490 10.274 1.00 44.64 . 4 489 . . HETA O O HOH . 78 . 18.100 9.702 25.171 1.00 50.28 . 4 490 . . HETA O O HOH . 79 . 9.574 23.707 11.726 1.00 44.35 . 4 491 . . HETA O O HOH . 80 . 13.762 20.902 4.904 1.00 35.20 . 4 492 . . HETA O O HOH . 81 . 9.343 27.001 31.768 1.00 41.35 . 4 493 . . HETA O O HOH . 82 . -3.146 21.257 19.222 1.00 42.29 . 4 494 . . HETA O O HOH . 83 . -0.354 25.440 11.214 1.00 37.22 . 4 495 . . HETA O O HOH . 84 . 7.844 11.714 30.163 1.00 45.24 . 4 496 . . HETA O O HOH . 85 . -0.707 20.377 8.688 1.00 42.28 . 4 497 . . HETA O O HOH . 86 . 9.073 5.286 17.307 1.00 47.28 . 4 498 . . HETA O O HOH . 87 . 10.581 12.400 14.417 1.00 51.48 . 4 499 . . HETA O O HOH . 88 . 16.922 13.306 31.324 1.00 50.85 . 4 500 . . HETA O O HOH . 89 . 16.037 25.054 17.390 1.00 47.77 . 4 501 . . HETA O O HOH . 90 . 5.019 27.803 12.002 1.00 47.93 . 4 502 . . HETA O O HOH . 91 . 26.076 4.009 0.448 1.00 36.56 . 4 503 . . HETA O O HOH . 92 . 13.076 11.550 14.957 1.00 50.74 . 4 504 . . HETA O O HOH . 93 . 11.721 9.781 -1.509 1.00 43.77 . 4 505 . . HETA O O HOH . 94 . 2.800 25.418 14.540 1.00 48.64 . 4 506 . . HETA O O HOH . 95 . 20.912 17.272 29.520 1.00 53.57 . 4 507 . . HETA O O HOH . 96 . 13.659 25.668 33.979 1.00 51.06 . 4 508 . . HETA O O HOH . 97 . 7.739 27.888 10.753 1.00 51.65 . 4 509 . . HETA O O HOH . 98 . 17.551 12.352 -4.889 1.00 53.14 . 4 510 . . HETA O O HOH . 99 . 9.785 28.361 9.720 1.00 45.40 . 4 511 . . HETA O O HOH . 100 . 19.461 22.988 11.231 1.00 45.96 . 4 512 . . HETA O O HOH . 101 . 6.490 29.274 3.462 1.00 53.99 . 4 513 . . HETA O O HOH . 102 . 2.721 28.416 9.381 1.00 51.20 . 4 514 #################### # # # DATABASE_2 # # # #################### _database_2.database_id PDB _database_2.database_code 432D #################### # # # DATABASE_PDB_REV # # # #################### loop_ _database_PDB_rev.date_original _database_PDB_rev.num _database_PDB_rev.date _database_PDB_rev.mod_type _database_PDB_rev.status _database_PDB_rev.replaced_by _database_PDB_rev.replaces 1998-10-14 1 1999-12-18 0 . . . #################### # # # STRUCT_BIOL # # # #################### loop_ _struct_biol.id _struct_biol.details 432D 'DEOXYRIBONUCLEIC ACID ' A . B . loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry _struct_biol_gen.details 432D A 1_555 . 432D B 1_555 . 432D DAP 1_555 . 432D HOH 1_555 . A A 1_555 . B B 1_555 . ############################## # # # STRUCT_CONN_TYPE # # # ############################## loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference . 'unknown bond type from PDB entry' ? saltbr 'salt bridge from PDB entry' ? hydrog 'hydrogen bond from PDB entry' ? ############################## # # # STRUCT_CONN # # # ############################## loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr1_label_alt_id _struct_conn.ptnr1_role _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ptnr2_label_alt_id _struct_conn.ptnr2_role _struct_conn.ptnr2_symmetry _struct_conn.ptnr1_atom_site_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr2_atom_site_id _struct_conn.ptnr2_label_seq_id 1 . DAP . 21 C2 . . . DAP . 21 N1 . . . 414 . 413 . 2 . DAP . 21 C8 . . . DAP . 21 N1 . . . 420 . 413 . 3 . DAP . 21 C2 . . . DAP . 21 C3 . . . 414 . 415 . 4 . DAP . 21 C1* . . . DAP . 21 C2 . . . 425 . 414 . 5 . DAP . 21 C3 . . . DAP . 21 C9 . . . 415 . 421 . 6 . DAP . 21 C4 . . . DAP . 21 C5 . . . 416 . 417 . 7 . DAP . 21 C4 . . . DAP . 21 C9 . . . 416 . 421 . 8 . DAP . 21 C5 . . . DAP . 21 C6 . . . 417 . 418 . 9 . DAP . 21 C6 . . . DAP . 21 C7 . . . 418 . 419 . 10 . DAP . 21 C10 . . . DAP . 21 C6 . . . 422 . 418 . 11 . DAP . 21 C7 . . . DAP . 21 C8 . . . 419 . 420 . 12 . DAP . 21 C8 . . . DAP . 21 C9 . . . 420 . 421 . 13 . DAP . 21 C10 . . . DAP . 21 N2 . . . 422 . 423 . 14 . DAP . 21 C10 . . . DAP . 21 N3 . . . 422 . 424 . 15 . DAP . 21 C1* . . . DAP . 21 C2* . . . 425 . 426 . 16 . DAP . 21 C1* . . . DAP . 21 C6* . . . 425 . 430 . 17 . DAP . 21 C2* . . . DAP . 21 C3* . . . 426 . 427 . 18 . DAP . 21 C3* . . . DAP . 21 C4* . . . 427 . 428 . 19 . DAP . 21 C4* . . . DAP . 21 C5* . . . 428 . 429 . 20 . DAP . 21 C11 . . . DAP . 21 C4* . . . 431 . 428 . 21 . DAP . 21 C5* . . . DAP . 21 C6* . . . 429 . 430 . 22 . DAP . 21 C11 . . . DAP . 21 N4 . . . 431 . 432 . 23 . DAP . 21 C11 . . . DAP . 21 N5 . . . 431 . 433 . ######################## # # # PUBL_MANUSCRIPT_INCL # # # ######################## loop_ _publ_manuscript_incl.entry_id _publ_manuscript_incl.extra_item _publ_manuscript_incl.extra_info _publ_manuscript_incl.extra_defn 432D '_struct_conn.ptnr1_atom_site_id' '_atom_site.id of partner 1 of structure connection' no 432D '_struct_conn.ptnr2_atom_site_id' '_atom_site.id of partner 2 of structure connection' no ############################################### # This file was converted automatically from # # PDB format to mmCIF format by the program # # pdb2cif version 2.3.7 07 Mar 1999 # # by # # Phil Bourne, Herbert J. Bernstein and # # Frances C. Bernstein # # # # This work was supported in part by IUCr # # (for HJB), US NSF, PHS, NIH, NCRR, NIGMS, # # NLM and DOE (for FCB prior to 1998), and # # and NSFgrant no. BIR 9310154 (for PEB) # # # # # # Conversion from PDB format to mmCIF is a # # complex process. This file should be # # reviewed carefully before use. # # # # Even though the authors of pdb2cif have # # made a good faith effort to ensure that # # pdb2cif performs according to its # # documentation, and we would greatly # # appreciate hearing of any problems you # # may encounter, the program pdb2cif and # # any files created by pdb2cif are provided # # **AS IS** without any warrantee as to # # correctness, merchantability or fitness # # for any particular or general use. # # # # THE RESPONSIBILITY FOR ANY ADVERSE # # CONSEQUENCES FROM THE USE OF THE PROGRAM # # PDB2CIF OR ANY FILE OR FILES CREATED BY # # LIES SOLELY WITH THE USERS OF THE PROGRAM # # AND FILE OR FILES AND NOT WITH AUTHORS OF # # PDB2CIF # # # # The program pdb2cif is available from # # http://www.bernstein-plus-sons.com # # /software/pdb2cif or # # the IUCr and its mirrors (see # # http://www.iucr.org/iucr-top/cif # # /software/pdb2cif) or # # SDSC (see # # http://www.sdsc.edu/pb/pdb2cif/pdb2cif) or # # NDB and its mirrors (see # # http://ndbserver.rutgers.edu/mmcif # # /software/pdb2cif) # # and the NDB mirror sites # # # # See H. Bernstein, F. Bernstein, # # P. E. Bourne CIF Applications. VIII. # # pdb2cif: Translating PDB Entries into # # mmCIF Format, J. Appl. Cryst., 31, # # 1998, pp 282-295. # # # # Please report problems to: # # pdb2cif@bernstein-plus-sons.com # # # ############################################### # REMARK records parsed = 193;# specified by PDB = 192 # FTNOTE records parsed = 0;# specified by PDB = 0 # HET records parsed = 1;# specified by PDB = 1 # HELIX records parsed = 0;# specified by PDB = 0 # SHEET records parsed = 0;# specified by PDB = 0 # TURN records parsed = 0;# specified by PDB = 0 # SITE records parsed = 0;# specified by PDB = 0 # AT+HET records parsed = 512;# specified by PDB = 512 # TER records parsed = 2;# specified by PDB = 2 # CONECT records parsed = 21;# specified by PDB = 21 # SEQRES records parsed = 2;# specified by PDB = 2 # Total of 761 records processed from PDB file #=# DATABASE_PDB_REMARK: Only text in columns 12-70 retained #=# PUBL_MANUSCRIPT_INCL: Tokens _struct_conn.ptnrn_atom_site_id used pycifrw-4.4.6/tests/4cev.cif000066400000000000000000050164171452033532300157140ustar00rootroot00000000000000 ################################################### # # # Converted from PDB format to CIF format by # # pdb2cif version 2.3.9 17 Apr 2001 # # by # # P.E. Bourne, H.J. Bernstein and F.C. Bernstein # # # # http://www.bernstein-plus-sons.com/software # # /pdb2cif # # *** See the remarks at the end of this *** # # *** file for information on conversion *** # # *** of this entry and on the program *** # # *** pdb2cif *** # # Please report problems to: # # pdb2cif@bernstein-plus-sons.com # ################################################### data_4CEV _entry.id 4CEV ################## # # # STRUCT # # # ################## loop_ _struct.entry_id _struct.title 4CEV ; ARGINASE FROM BACILLUS CALDEVELOX, L-ORNITHINE COMPLEX Compound:: MOL_ID: 1; MOLECULE: ARGINASE; CHAIN: A, B, C, D, E, F; EC: 3.5.3.1; ENGINEERED: YES; BIOLOGICAL_UNIT: HEXAMER Source:: MOL_ID: 1; ORGANISM_SCIENTIFIC: BACILLUS CALDOVELOX; STRAIN: BACILLUS SPECIES DSM 411; EXPRESSION_SYSTEM: ESCHERICHIA COLI; EXPRESSION_SYSTEM_CELL_LINE: BL21; OTHER_DETAILS: BACILLUS SPECIES DSM 411 ; _exptl.entry_id 4CEV _exptl.method 'single-crystal x-ray diffraction' #################### # # # AUDIT_AUTHOR # # # #################### loop_ _audit_author.name 'Bewley, M.C.' 'Jeffrey, P.D.' 'Patchett, M.L.' 'Kanyo, Z.F.' 'Baker, E.N.' loop_ _citation.id _citation.coordinate_linkage _citation.title _citation.country _citation.journal_abbrev _citation.journal_volume _citation.journal_issue _citation.page_first _citation.year _citation.journal_id_ASTM _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_title _citation.book_publisher _citation.book_id_ISBN _citation.details primary yes ; CRYSTAL STRUCTURES OF BACILLUS CALDEVELOX ARGINASE IN COMPLEX WITH SUBSTRATE AND INHIBITORS REVEAL NEW INSIGHTS INTO ACTIVATION, INHIBITION AND CATALYSIS IN THE ARGINASE SUPERFAMILY. ; UK 'STRUCTURE (LONDON) ' 7 ? 435 1999 'STRUE6 ' '0969-2126 ' 2005 ? ? ? ? loop_ _citation_author.citation_id _citation_author.name primary 'Bewley, M.C.' primary 'Jeffrey, P.D.' primary 'Patchett, M.L.' primary 'Kanyo, Z.F.' primary 'Baker, E.N.' _reflns.entry_id 4CEV _reflns.d_resolution_high 2.7 loop_ _database_PDB_remark.id _database_PDB_remark.text 3 ; REFINEMENT. PROGRAM : X-PLOR 3.1 AUTHORS : BRUNGER DATA USED IN REFINEMENT. RESOLUTION RANGE HIGH (ANGSTROMS) : 2.7 RESOLUTION RANGE LOW (ANGSTROMS) : 8.0 DATA CUTOFF (SIGMA(F)) : 0.0 DATA CUTOFF HIGH (ABS(F)) : NULL DATA CUTOFF LOW (ABS(F)) : NULL COMPLETENESS (WORKING+TEST) (%) : 93.4 NUMBER OF REFLECTIONS : 48983 FIT TO DATA USED IN REFINEMENT. CROSS-VALIDATION METHOD : THROUGHOUT FREE R VALUE TEST SET SELECTION : RANDOM R VALUE (WORKING SET) : 0.203 FREE R VALUE : 0.274 FREE R VALUE TEST SET SIZE (%) : 5.0 FREE R VALUE TEST SET COUNT : NULL ESTIMATED ERROR OF FREE R VALUE : NULL FIT IN THE HIGHEST RESOLUTION BIN. TOTAL NUMBER OF BINS USED : NULL BIN RESOLUTION RANGE HIGH (A) : NULL BIN RESOLUTION RANGE LOW (A) : NULL BIN COMPLETENESS (WORKING+TEST) (%) : NULL REFLECTIONS IN BIN (WORKING SET) : NULL BIN R VALUE (WORKING SET) : NULL BIN FREE R VALUE : NULL BIN FREE R VALUE TEST SET SIZE (%) : NULL BIN FREE R VALUE TEST SET COUNT : NULL ESTIMATED ERROR OF BIN FREE R VALUE : NULL NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. PROTEIN ATOMS : 13608 NUCLEIC ACID ATOMS : 0 HETEROGEN ATOMS : 90 SOLVENT ATOMS : 174 B VALUES. FROM WILSON PLOT (A**2) : NULL MEAN B VALUE (OVERALL, A**2) : NULL OVERALL ANISOTROPIC B VALUE. B11 (A**2) : NULL B22 (A**2) : NULL B33 (A**2) : NULL B12 (A**2) : NULL B13 (A**2) : NULL B23 (A**2) : NULL ESTIMATED COORDINATE ERROR. ESD FROM LUZZATI PLOT (A) : NULL ESD FROM SIGMAA (A) : NULL LOW RESOLUTION CUTOFF (A) : 8.0 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. ESD FROM C-V LUZZATI PLOT (A) : NULL ESD FROM C-V SIGMAA (A) : NULL RMS DEVIATIONS FROM IDEAL VALUES. BOND LENGTHS (A) : 0.01 BOND ANGLES (DEGREES) : 1.42 DIHEDRAL ANGLES (DEGREES) : NULL IMPROPER ANGLES (DEGREES) : NULL ISOTROPIC THERMAL MODEL : INDIVIDUAL ISOTROPIC ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA MAIN-CHAIN BOND (A**2) : NULL ; NULL MAIN-CHAIN ANGLE (A**2) : NULL ; NULL SIDE-CHAIN BOND (A**2) : NULL ; NULL SIDE-CHAIN ANGLE (A**2) : NULL ; NULL NCS MODEL : RESTRAINTS NCS RESTRAINTS. RMS SIGMA/WEIGHT GROUP 1 POSITIONAL (A) : NULL ; NULL GROUP 1 B-FACTOR (A**2) : NULL ; NULL PARAMETER FILE 1 : PARAM19X.PRO TOPOLOGY FILE 1 : TOPH19X.PRO OTHER REFINEMENT REMARKS: NULL ; 4 ; 4CEV COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 ; 7 ; EACH MOLECULE HAS AN L-ORNITHINE MOLECULE BOUND IN ITS ACTIVE SITE (THESE ARE LABELLED R 401 - R 406) AND A GUANIDINE ION AT AN EXTERNAL, INTER-SUBUNIT SITE (LABELLED R 407 - R 412) ; 100 ; THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-MAR-1999. THE RCSB ID CODE IS RCSB000657. ; 200 ; EXPERIMENTAL DETAILS EXPERIMENT TYPE : X-RAY DIFFRACTION DATE OF DATA COLLECTION : JAN-1997 TEMPERATURE (KELVIN) : 113.0 PH : 8.5 NUMBER OF CRYSTALS USED : 1 SYNCHROTRON (Y/N) : N RADIATION SOURCE : NULL BEAMLINE : NULL X-RAY GENERATOR MODEL : RIGAKU RU200 MONOCHROMATIC OR LAUE (M/L) : M WAVELENGTH OR RANGE (A) : 1.5418 MONOCHROMATOR : GRAPHITE OPTICS : NULL DETECTOR TYPE : IMAGE PLATE DETECTOR MANUFACTURER : RIGAKU INTENSITY-INTEGRATION SOFTWARE : DENZO DATA SCALING SOFTWARE : SCALEPACK NUMBER OF UNIQUE REFLECTIONS : 53853 RESOLUTION RANGE HIGH (A) : 2.7 RESOLUTION RANGE LOW (A) : 50.0 REJECTION CRITERIA (SIGMA(I)) : NULL OVERALL. COMPLETENESS FOR RANGE (%) : 93.5 DATA REDUNDANCY : 3.0 R MERGE (I) : 0.097 R SYM (I) : NULL FOR THE DATA SET : 10.1 IN THE HIGHEST RESOLUTION SHELL. HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.7 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.9 COMPLETENESS FOR SHELL (%) : 82.4 DATA REDUNDANCY IN SHELL : NULL R MERGE FOR SHELL (I) : 0.219 R SYM FOR SHELL (I) : NULL FOR SHELL : 3.0 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT SOFTWARE USED: AMORE STARTING MODEL: REFINED MODEL FOR THE PH 8.5 NATIVE STRUCTURE: 2CEV REMARK: NULL ; 280 ; CRYSTAL SOLVENT CONTENT, VS (%): 54.0 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.67 CRYSTALLIZATION CONDITIONS: RESERVOIR SOLUTION 28% MONOMETHYLPEG 2000, 5 MM MNCL2, 10 MM GUANIDINE HYDROCHLORIDE, 10 MM D/L-ORNITHINE,IN 0.05 M BISTRISPROPANE/HCL,PH 8.5 27 MG/ ML PROTEIN, 10 MM MOPSM, PH 7.5 ; 290 ; CRYSTALLOGRAPHIC SYMMETRY SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21 SYMOP SYMMETRY NNNMMM OPERATOR 1555 X,Y,Z 2555 -X,-Y,1/2+Z 3555 -X,Y,1/2-Z 4555 X,-Y,-Z 5555 1/2+X,1/2+Y,Z 6555 1/2-X,1/2-Y,1/2+Z 7555 1/2-X,1/2+Y,1/2-Z 8555 1/2+X,1/2-Y,-Z WHERE NNN -> OPERATOR NUMBER MMM -> TRANSLATION VECTOR CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY RELATED MOLECULES. SMTRY1 1 1.000000 0.000000 0.000000 0.00000 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 SMTRY3 2 0.000000 0.000000 1.000000 69.85000 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 SMTRY2 3 0.000000 1.000000 0.000000 0.00000 SMTRY3 3 0.000000 0.000000 -1.000000 69.85000 SMTRY1 4 1.000000 0.000000 0.000000 0.00000 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 SMTRY1 5 1.000000 0.000000 0.000000 53.30000 SMTRY2 5 0.000000 1.000000 0.000000 138.65000 SMTRY3 5 0.000000 0.000000 1.000000 0.00000 SMTRY1 6 -1.000000 0.000000 0.000000 53.30000 SMTRY2 6 0.000000 -1.000000 0.000000 138.65000 SMTRY3 6 0.000000 0.000000 1.000000 69.85000 SMTRY1 7 -1.000000 0.000000 0.000000 53.30000 SMTRY2 7 0.000000 1.000000 0.000000 138.65000 SMTRY3 7 0.000000 0.000000 -1.000000 69.85000 SMTRY1 8 1.000000 0.000000 0.000000 53.30000 SMTRY2 8 0.000000 -1.000000 0.000000 138.65000 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000 REMARK: NULL ; 300 ; BIOMOLECULE THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 6 CHAIN(S). SEE REMARK 350 FOR INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S). ; 350 ; GENERATING THE BIOMOLECULE COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. APPLY THE FOLLOWING TO CHAINS: A, B, C BIOMT1 1 -1.000000 0.000000 0.000000 0.00000 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 BIOMT3 1 0.000000 0.000000 -1.000000 69.85000 APPLY THE FOLLOWING TO CHAINS: D, E, F BIOMT1 2 -1.000000 0.000000 0.000000 106.60000 BIOMT2 2 0.000000 1.000000 0.000000 0.00000 BIOMT3 2 0.000000 0.000000 -1.000000 69.85000 ; 465 ; MISSING RESIDUES THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) M RES C SSSEQI MET A 1 MET B 1 MET C 1 MET D 1 MET E 1 MET F 1 ; 500 ; GEOMETRY AND STEREOCHEMISTRY SUBTOPIC: COVALENT BOND ANGLES THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE THAN 4*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). STANDARD TABLE: FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) EXPECTED VALUES: ENGH AND HUBER, 1991 M RES CSSEQI ATM1 ATM2 ATM3 THR A 16 N - CA - C ANGL. DEV. = 9.3 DEGREES GLY A 31 N - CA - C ANGL. DEV. = 8.7 DEGREES ASP A 42 N - CA - C ANGL. DEV. =-10.5 DEGREES GLU A 55 N - CA - C ANGL. DEV. = -5.9 DEGREES GLY A 61 N - CA - C ANGL. DEV. = 7.9 DEGREES ASP A 62 N - CA - C ANGL. DEV. = 5.9 DEGREES LEU A 93 N - CA - C ANGL. DEV. = -6.4 DEGREES HIS A 99 N - CA - C ANGL. DEV. = 7.4 DEGREES ILE A 119 N - CA - C ANGL. DEV. = -8.6 DEGREES TYR A 121 N - CA - C ANGL. DEV. = -7.3 DEGREES MET A 141 C - CA - CB ANGL. DEV. = -5.9 DEGREES MET A 141 N - CA - C ANGL. DEV. = 7.9 DEGREES PRO A 142 N - CA - C ANGL. DEV. = 8.9 DEGREES THR A 194 N - CA - C ANGL. DEV. = -6.0 DEGREES ARG A 217 N - CA - C ANGL. DEV. = 7.5 DEGREES GLY A 220 N - CA - C ANGL. DEV. = -6.9 DEGREES SER A 224 N - CA - C ANGL. DEV. = -6.3 DEGREES GLY A 237 N - CA - C ANGL. DEV. = 5.8 DEGREES PHE A 269 N - CA - C ANGL. DEV. = -6.3 DEGREES VAL A 270 N - CA - C ANGL. DEV. = 6.5 DEGREES GLU A 271 N - CA - C ANGL. DEV. = 7.4 DEGREES ILE A 275 C - CA - CB ANGL. DEV. = 6.1 DEGREES ARG A 279 N - CA - C ANGL. DEV. = 5.8 DEGREES GLY A 295 N - CA - C ANGL. DEV. = 11.1 DEGREES THR B 16 N - CA - C ANGL. DEV. = 9.9 DEGREES GLY B 31 N - CA - C ANGL. DEV. = 9.3 DEGREES ASP B 42 N - CA - C ANGL. DEV. = -8.4 DEGREES ARG B 64 N - CA - C ANGL. DEV. =-10.6 DEGREES LEU B 93 N - CA - C ANGL. DEV. = -6.1 DEGREES HIS B 99 N - CA - C ANGL. DEV. = 8.1 DEGREES ALA B 110 N - CA - C ANGL. DEV. = 6.1 DEGREES ILE B 119 N - CA - C ANGL. DEV. = -7.3 DEGREES THR B 129 N - CA - C ANGL. DEV. = -6.0 DEGREES THR B 132 N - CA - C ANGL. DEV. = 5.9 DEGREES MET B 141 N - CA - C ANGL. DEV. = 7.2 DEGREES PRO B 142 N - CA - C ANGL. DEV. = 8.3 DEGREES LEU B 177 CA - CB - CG ANGL. DEV. = 6.0 DEGREES ARG B 217 N - CA - C ANGL. DEV. = 7.8 DEGREES GLY B 220 N - CA - C ANGL. DEV. = -6.6 DEGREES SER B 224 N - CA - C ANGL. DEV. = -6.0 DEGREES GLY B 229 N - CA - C ANGL. DEV. = -6.2 DEGREES VAL B 242 N - CA - C ANGL. DEV. = -7.4 DEGREES PHE B 269 N - CA - C ANGL. DEV. = -6.0 DEGREES VAL B 270 N - CA - C ANGL. DEV. = 7.0 DEGREES GLU B 271 N - CA - C ANGL. DEV. = 8.2 DEGREES GLY B 295 N - CA - C ANGL. DEV. = 11.0 DEGREES MET B 299 CB - CG - SD ANGL. DEV. = 7.2 DEGREES ILE C 7 N - CA - C ANGL. DEV. = -5.8 DEGREES THR C 16 N - CA - C ANGL. DEV. = 9.3 DEGREES GLY C 31 N - CA - C ANGL. DEV. = 9.0 DEGREES ASP C 42 N - CA - C ANGL. DEV. =-10.5 DEGREES ASP C 48 N - CA - C ANGL. DEV. = 6.4 DEGREES GLN C 60 N - CA - C ANGL. DEV. = -6.5 DEGREES GLY C 61 N - CA - C ANGL. DEV. = 10.1 DEGREES HIS C 99 N - CA - C ANGL. DEV. = 8.3 DEGREES ILE C 119 N - CA - C ANGL. DEV. = -7.9 DEGREES TYR C 121 N - CA - C ANGL. DEV. = -6.7 DEGREES THR C 129 N - CA - C ANGL. DEV. = -7.5 DEGREES MET C 141 N - CA - C ANGL. DEV. = 8.2 DEGREES PRO C 142 N - CA - C ANGL. DEV. = 9.0 DEGREES GLN C 156 N - CA - C ANGL. DEV. = 6.3 DEGREES LEU C 177 CA - CB - CG ANGL. DEV. = 6.3 DEGREES ASP C 178 N - CA - C ANGL. DEV. = -6.1 DEGREES TYR C 193 N - CA - C ANGL. DEV. = -6.0 DEGREES ARG C 217 N - CA - C ANGL. DEV. = 7.4 DEGREES GLY C 220 N - CA - C ANGL. DEV. = -6.5 DEGREES SER C 224 N - CA - C ANGL. DEV. = -6.8 DEGREES GLY C 229 N - CA - C ANGL. DEV. = -5.9 DEGREES GLY C 237 N - CA - C ANGL. DEV. = 6.6 DEGREES VAL C 242 N - CA - C ANGL. DEV. = -5.8 DEGREES PHE C 269 N - CA - C ANGL. DEV. = -6.7 DEGREES VAL C 270 N - CA - C ANGL. DEV. = 6.5 DEGREES GLU C 271 N - CA - C ANGL. DEV. = 7.3 DEGREES ILE C 275 C - CA - CB ANGL. DEV. = 6.1 DEGREES GLY C 295 N - CA - C ANGL. DEV. = 11.2 DEGREES MET C 299 CB - CG - SD ANGL. DEV. = 6.7 DEGREES VAL D 9 N - CA - C ANGL. DEV. = -5.8 DEGREES THR D 16 N - CA - C ANGL. DEV. = 10.0 DEGREES GLY D 31 N - CA - C ANGL. DEV. = 7.3 DEGREES HIS D 40 N - CA - C ANGL. DEV. = 5.9 DEGREES ASP D 42 N - CA - C ANGL. DEV. =-12.6 DEGREES ASP D 48 N - CA - C ANGL. DEV. = 5.7 DEGREES GLY D 61 N - CA - C ANGL. DEV. = 7.7 DEGREES LEU D 93 N - CA - C ANGL. DEV. = -7.2 DEGREES HIS D 99 N - CA - C ANGL. DEV. = 7.8 DEGREES ILE D 119 N - CA - C ANGL. DEV. = -8.5 DEGREES TYR D 121 N - CA - C ANGL. DEV. = -6.1 DEGREES MET D 141 N - CA - C ANGL. DEV. = 7.6 DEGREES PRO D 142 N - CA - C ANGL. DEV. = 8.3 DEGREES GLN D 156 N - CA - C ANGL. DEV. = 5.7 DEGREES GLU D 187 N - CA - C ANGL. DEV. = 6.0 DEGREES THR D 194 N - CA - C ANGL. DEV. = -5.7 DEGREES ARG D 217 N - CA - C ANGL. DEV. = 7.9 DEGREES SER D 224 N - CA - C ANGL. DEV. = -6.5 DEGREES LEU D 230 N - CA - C ANGL. DEV. = -6.1 DEGREES GLY D 237 N - CA - C ANGL. DEV. = 6.8 DEGREES VAL D 242 N - CA - C ANGL. DEV. = -5.8 DEGREES VAL D 270 N - CA - C ANGL. DEV. = 6.3 DEGREES GLU D 271 N - CA - C ANGL. DEV. = 7.6 DEGREES ILE D 275 C - CA - CB ANGL. DEV. = 6.0 DEGREES ARG D 279 N - CA - C ANGL. DEV. = 6.0 DEGREES GLY D 295 N - CA - C ANGL. DEV. = 12.3 DEGREES THR E 16 N - CA - C ANGL. DEV. = 10.2 DEGREES ARG E 28 N - CA - C ANGL. DEV. = -6.1 DEGREES GLY E 31 N - CA - C ANGL. DEV. = 8.4 DEGREES ASP E 42 N - CA - C ANGL. DEV. =-10.6 DEGREES ASP E 48 N - CA - C ANGL. DEV. = 5.8 DEGREES GLY E 61 N - CA - C ANGL. DEV. = 6.6 DEGREES LEU E 93 N - CA - C ANGL. DEV. = -6.2 DEGREES HIS E 99 N - CA - C ANGL. DEV. = 8.0 DEGREES ILE E 119 N - CA - C ANGL. DEV. = -7.7 DEGREES MET E 141 N - CA - C ANGL. DEV. = 8.8 DEGREES PRO E 142 N - CA - C ANGL. DEV. = 9.4 DEGREES LEU E 171 CA - CB - CG ANGL. DEV. = 5.9 DEGREES ASP E 178 N - CA - C ANGL. DEV. = -5.9 DEGREES ARG E 217 N - CA - C ANGL. DEV. = 7.4 DEGREES GLY E 220 N - CA - C ANGL. DEV. = -7.2 DEGREES LEU E 230 N - CA - C ANGL. DEV. = -7.0 DEGREES GLY E 237 N - CA - C ANGL. DEV. = 7.4 DEGREES VAL E 270 N - CA - C ANGL. DEV. = 5.9 DEGREES GLU E 271 N - CA - C ANGL. DEV. = 6.8 DEGREES ILE E 275 C - CA - CB ANGL. DEV. = 5.8 DEGREES GLY E 295 N - CA - C ANGL. DEV. = 11.9 DEGREES MET E 299 CB - CG - SD ANGL. DEV. = 6.7 DEGREES THR F 16 N - CA - C ANGL. DEV. = 8.9 DEGREES GLY F 31 N - CA - C ANGL. DEV. = 7.9 DEGREES ASP F 42 N - CA - C ANGL. DEV. =-10.2 DEGREES GLU F 55 N - CA - C ANGL. DEV. = -6.3 DEGREES GLY F 61 N - CA - C ANGL. DEV. = 7.5 DEGREES LEU F 93 N - CA - C ANGL. DEV. = -7.5 DEGREES HIS F 99 N - CA - C ANGL. DEV. = 7.1 DEGREES ILE F 119 N - CA - C ANGL. DEV. = -9.0 DEGREES THR F 129 N - CA - C ANGL. DEV. = -6.9 DEGREES MET F 141 N - CA - C ANGL. DEV. = 7.8 DEGREES PRO F 142 N - CA - C ANGL. DEV. = 7.5 DEGREES GLN F 156 N - CA - C ANGL. DEV. = 6.1 DEGREES GLY F 159 N - CA - C ANGL. DEV. = 6.1 DEGREES GLU F 187 N - CA - C ANGL. DEV. = 6.4 DEGREES ARG F 217 N - CA - C ANGL. DEV. = 7.5 DEGREES GLY F 220 N - CA - C ANGL. DEV. = -6.7 DEGREES SER F 224 N - CA - C ANGL. DEV. = -6.1 DEGREES PHE F 269 N - CA - C ANGL. DEV. = -5.7 DEGREES VAL F 270 N - CA - C ANGL. DEV. = 6.2 DEGREES GLU F 271 N - CA - C ANGL. DEV. = 7.7 DEGREES ILE F 275 C - CA - CB ANGL. DEV. = 5.9 DEGREES GLY F 295 N - CA - C ANGL. DEV. = 11.9 DEGREES MET F 299 CB - CG - SD ANGL. DEV. = 5.8 DEGREES ; 800 ; SITE SITE_IDENTIFIER: MNA SITE_DESCRIPTION: SITE COMPRISES TWO MN ATOMS, MN A 300 AND MN A 301 MN A 300 BOUND TO HIS 99 ND1, ASP 122 OD2, ASP 126 OD2, ASP 226 OD2, AND A BRIDGING WATER HOH 1. MN A 301 BOUND TO HIS 124 ND1, ASP 122 OD1, ASP 226 OD2, ASP 228 OD1, ASP 228 OD2 AND THE BRIDGING WATER HOH 1 SITE_IDENTIFIER: MNB SITE_DESCRIPTION: SITE COMPRISES TWO MN ATOMS, MN B 300 AND MN B 301 MN B 300 BOUND TO HIS 99 ND1, ASP 122 OD2, ASP 126 OD2, ASP 226 OD2, AND A BRIDGING WATER HOH 2. MN B 301 BOUND TO HIS 124 ND1, ASP 122 OD1, ASP 226 OD2, ASP 228 OD1, ASP 228 OD2 AND THE BRIDGING WATER HOH 2 SITE_IDENTIFIER: MNC SITE_DESCRIPTION: SITE COMPRISES TWO MN ATOMS, MN C 300 AND MN C 301 MN C 300 BOUND TO HIS 99 ND1, ASP 122 OD2, ASP 126 OD2, ASP 226 OD2, AND A BRIDGING WATER HOH 3. MN C 301 BOUND TO HIS 124 ND1, ASP 122 OD1, ASP 226 OD2, ASP 228 OD1, ASP 228 OD2 AND THE BRIDGING WATER HOH 3 SITE_IDENTIFIER: MND SITE_DESCRIPTION: SITE COMPRISES TWO MN ATOMS, MN D 300 AND MN D 301 MN D 300 BOUND TO HIS 99 ND1, ASP 122 OD2, ASP 126 OD2, ASP 226 OD2, AND A BRIDGING WATER HOH 4. MN D 301 BOUND TO HIS 124 ND1, ASP 122 OD1, ASP 226 OD2, ASP 228 OD1, ASP 228 OD2 AND THE BRIDGING WATER HOH 4 SITE_IDENTIFIER: MNE SITE_DESCRIPTION: SITE COMPRISES TWO MN ATOMS, MN E 300 AND MN E 301 MN E 300 BOUND TO HIS 99 ND1, ASP 122 OD2, ASP 126 OD2, ASP 226 OD2, AND A BRIDGING WATER HOH 5. MN E 301 BOUND TO HIS 124 ND1, ASP 122 OD1, ASP 226 OD2, ASP 228 OD1, ASP 228 OD2 AND THE BRIDGING WATER HOH 5 SITE_IDENTIFIER: MNF SITE_DESCRIPTION: SITE COMPRISES TWO MN ATOMS, MN F 300 AND MN F 301 MN E 300 BOUND TO HIS 99 ND1, ASP 122 OD2, ASP 126 OD2, ASP 226 OD2, AND A BRIDGING WATER HOH 6. MN E 301 BOUND TO HIS 124 ND1, ASP 122 OD1, ASP 226 OD2, ASP 228 OD1, ASP 228 OD2 AND THE BRIDGING WATER HOH 6 ; _cell.entry_id 4CEV _cell.length_a 106.600 _cell.length_b 277.300 _cell.length_c 139.700 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.volume 4129557.1 _cell.details ? _cell.Z_PDB 48 _symmetry.entry_id 4CEV _symmetry.space_group_name_H-M 'C 2 2 21 ' #################### # # # AUDIT # # # #################### _audit.revision_id 4CEV _audit.creation_date 1999-03-15 _audit.update_record ; 1999-05-18 PDB revision 4CEV 2002-06-19 Converted to mmCIF format by pdb2cif.pl 2.3.9 ; ############################# # # # STRUCT_KEYWORDS # # # ############################# loop_ _struct_keywords.entry_id _struct_keywords.text 4CEV 'ENZYME' 4CEV 'HYDROLASE' 4CEV 'ARGININE HYDROLYSIS' 4CEV 'NITROGEN METABOLISM' 4CEV 'MANGANESE METALLOENZYME' ########################## # # # ENTITY_POLY_SEQ # # # ########################## loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 MET 1 2 LYS 1 3 PRO 1 4 ILE 1 5 SER 1 6 ILE 1 7 ILE 1 8 GLY 1 9 VAL 1 10 PRO 1 11 MET 1 12 ASP 1 13 LEU 1 14 GLY 1 15 GLN 1 16 THR 1 17 ARG 1 18 ARG 1 19 GLY 1 20 VAL 1 21 ASP 1 22 MET 1 23 GLY 1 24 PRO 1 25 SER 1 26 ALA 1 27 MET 1 28 ARG 1 29 TYR 1 30 ALA 1 31 GLY 1 32 VAL 1 33 ILE 1 34 GLU 1 35 ARG 1 36 LEU 1 37 GLU 1 38 ARG 1 39 LEU 1 40 HIS 1 41 TYR 1 42 ASP 1 43 ILE 1 44 GLU 1 45 ASP 1 46 LEU 1 47 GLY 1 48 ASP 1 49 ILE 1 50 PRO 1 51 ILE 1 52 GLY 1 53 LYS 1 54 ALA 1 55 GLU 1 56 ARG 1 57 LEU 1 58 HIS 1 59 GLU 1 60 GLN 1 61 GLY 1 62 ASP 1 63 SER 1 64 ARG 1 65 LEU 1 66 ARG 1 67 ASN 1 68 LEU 1 69 LYS 1 70 ALA 1 71 VAL 1 72 ALA 1 73 GLU 1 74 ALA 1 75 ASN 1 76 GLU 1 77 LYS 1 78 LEU 1 79 ALA 1 80 ALA 1 81 ALA 1 82 VAL 1 83 ASP 1 84 GLN 1 85 VAL 1 86 VAL 1 87 GLN 1 88 ARG 1 89 GLY 1 90 ARG 1 91 PHE 1 92 PRO 1 93 LEU 1 94 VAL 1 95 LEU 1 96 GLY 1 97 GLY 1 98 ASP 1 99 HIS 1 100 SER 1 101 ILE 1 102 ALA 1 103 ILE 1 104 GLY 1 105 THR 1 106 LEU 1 107 ALA 1 108 GLY 1 109 VAL 1 110 ALA 1 111 LYS 1 112 HIS 1 113 TYR 1 114 GLU 1 115 ARG 1 116 LEU 1 117 GLY 1 118 VAL 1 119 ILE 1 120 TRP 1 121 TYR 1 122 ASP 1 123 ALA 1 124 HIS 1 125 GLY 1 126 ASP 1 127 VAL 1 128 ASN 1 129 THR 1 130 ALA 1 131 GLU 1 132 THR 1 133 SER 1 134 PRO 1 135 SER 1 136 GLY 1 137 ASN 1 138 ILE 1 139 HIS 1 140 GLY 1 141 MET 1 142 PRO 1 143 LEU 1 144 ALA 1 145 ALA 1 146 SER 1 147 LEU 1 148 GLY 1 149 PHE 1 150 GLY 1 151 HIS 1 152 PRO 1 153 ALA 1 154 LEU 1 155 THR 1 156 GLN 1 157 ILE 1 158 GLY 1 159 GLY 1 160 TYR 1 161 SER 1 162 PRO 1 163 LYS 1 164 ILE 1 165 LYS 1 166 PRO 1 167 GLU 1 168 HIS 1 169 VAL 1 170 VAL 1 171 LEU 1 172 ILE 1 173 GLY 1 174 VAL 1 175 ARG 1 176 SER 1 177 LEU 1 178 ASP 1 179 GLU 1 180 GLY 1 181 GLU 1 182 LYS 1 183 LYS 1 184 PHE 1 185 ILE 1 186 ARG 1 187 GLU 1 188 LYS 1 189 GLY 1 190 ILE 1 191 LYS 1 192 ILE 1 193 TYR 1 194 THR 1 195 MET 1 196 HIS 1 197 GLU 1 198 VAL 1 199 ASP 1 200 ARG 1 201 LEU 1 202 GLY 1 203 MET 1 204 THR 1 205 ARG 1 206 VAL 1 207 MET 1 208 GLU 1 209 GLU 1 210 THR 1 211 ILE 1 212 ALA 1 213 TYR 1 214 LEU 1 215 LYS 1 216 GLU 1 217 ARG 1 218 THR 1 219 ASP 1 220 GLY 1 221 VAL 1 222 HIS 1 223 LEU 1 224 SER 1 225 LEU 1 226 ASP 1 227 LEU 1 228 ASP 1 229 GLY 1 230 LEU 1 231 ASP 1 232 PRO 1 233 SER 1 234 ASP 1 235 ALA 1 236 PRO 1 237 GLY 1 238 VAL 1 239 GLY 1 240 THR 1 241 PRO 1 242 VAL 1 243 ILE 1 244 GLY 1 245 GLY 1 246 LEU 1 247 THR 1 248 TYR 1 249 ARG 1 250 GLU 1 251 SER 1 252 HIS 1 253 LEU 1 254 ALA 1 255 MET 1 256 GLU 1 257 MET 1 258 LEU 1 259 ALA 1 260 GLU 1 261 ALA 1 262 GLN 1 263 ILE 1 264 ILE 1 265 THR 1 266 SER 1 267 ALA 1 268 GLU 1 269 PHE 1 270 VAL 1 271 GLU 1 272 VAL 1 273 ASN 1 274 PRO 1 275 ILE 1 276 LEU 1 277 ASP 1 278 GLU 1 279 ARG 1 280 ASN 1 281 LYS 1 282 THR 1 283 ALA 1 284 SER 1 285 VAL 1 286 ALA 1 287 VAL 1 288 ALA 1 289 LEU 1 290 MET 1 291 GLY 1 292 SER 1 293 LEU 1 294 PHE 1 295 GLY 1 296 GLU 1 297 LYS 1 298 LEU 1 299 MET loop_ _entity.id _entity.type _entity.details 1 polymer ; Protein chain: A, B, C, D, E, F ; 7 non-polymer 'het group MN' 8 non-polymer 'het group ORN' 9 non-polymer 'het group GAI' 10 water 'HOH' loop_ _entity_name_com.entity_id _entity_name_com.name 7 ; MANGANESE (II) ION ; 9 ; GUANIDINE ; 8 ; ORNITHINE ; loop_ _struct_asym.entity_id _struct_asym.id 1 A 1 B 1 C 1 D 1 E 1 F 7 MN 8 ORN 9 GAI 10 HOH loop_ _struct_ref.id _struct_ref.entity_id _struct_ref.biol_id _struct_ref.db_name _struct_ref.db_code _struct_ref.seq_align _struct_ref.seq_dif _struct_ref.details 1 1 A GB '1276985 U48226' partial no . 2 1 B GB '1276985 U48226' partial no . 3 1 C GB '1276985 U48226' partial no . 4 1 D GB '1276985 U48226' partial no . 5 1 E GB '1276985 U48226' partial no . 6 1 F GB '1276985 U48226' partial no . loop_ _struct_ref_seq.align_id _struct_ref_seq.ref_id _struct_ref_seq.seq_align_beg _struct_ref_seq.seq_align_end _struct_ref_seq.db_align_beg _struct_ref_seq.db_align_end _struct_ref_seq.details 1 1 1 299 1 299 . 2 2 1 299 1 299 . 3 3 1 299 1 299 . 4 4 1 299 1 299 . 5 5 1 299 1 299 . 6 6 1 299 1 299 . #################### # # # CHEM_COMP # # # #################### loop_ _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.formula _chem_comp.name _chem_comp.mon_nstd_details MN no ; 12(MN1 2+) ; ; MANGANESE (II) ION ; ; ; ORN no ; 6(C5 H14 N2 O2 2+) ; ; ORNITHINE ; ; ; GAI no ; 6(C1 H5 N3) ; ; GUANIDINE ; ; ; HOH no ; 174(H2 O1) ; ; ; ; ; ALA yes 'C3 H7 N1 O2' "Alanine" . ARG yes 'C6 H14 N4 O2' "Arginine" . ASN yes 'C4 H8 N2 O3' "Asparagine" . ASP yes 'C4 H7 N1 O4' "Aspartic acid" . GLN yes 'C5 H10 N2 O3' "Glutamine" . GLU yes 'C5 H9 N1 O4' "Glutamic acid" . GLY yes 'C2 H5 N1 O2' "Glycine" . HIS yes 'C6 H9 N3 O2' "Histidine" . ILE yes 'C6 H13 N1 O2' "Isoleucine" . LEU yes 'C6 H13 N1 O2' "Leucine" . LYS yes 'C6 H14 N2 O2' "Lysine" . MET yes 'C5 H11 N1 O2 S1' "Methionine" . PHE yes 'C9 H11 N1 O2' "Phenylalanine" . PRO yes 'C5 H9 N1 O2' "Proline" . SER yes 'C3 H7 N1 O3' "Serine" . THR yes 'C4 H9 N1 O3' "Threonine" . TRP yes 'C11 H12 N2 O2' "Tryptophan" . TYR yes 'C9 H11 N1 O3' "Tyrosine" . VAL yes 'C5 H11 N1 O2' "Valine" . ###################### # # # ATOM_SITES # # # ###################### loop_ _database_pdb_matrix.entry_id _database_pdb_matrix.origx[1][1] _database_pdb_matrix.origx[1][2] _database_pdb_matrix.origx[1][3] _database_pdb_matrix.origx_vector[1] _database_pdb_matrix.origx[2][1] _database_pdb_matrix.origx[2][2] _database_pdb_matrix.origx[2][3] _database_pdb_matrix.origx_vector[2] _database_pdb_matrix.origx[3][1] _database_pdb_matrix.origx[3][2] _database_pdb_matrix.origx[3][3] _database_pdb_matrix.origx_vector[3] 4CEV 1.000000 0.000000 0.000000 0.00000 0.000000 1.000000 0.000000 0.00000 0.000000 0.000000 1.000000 0.00000 loop_ _atom_sites.entry_id _atom_sites.cartn_transform_axes _atom_sites.fract_transf_matrix[1][1] _atom_sites.fract_transf_matrix[1][2] _atom_sites.fract_transf_matrix[1][3] _atom_sites.fract_transf_vector[1] _atom_sites.fract_transf_matrix[2][1] _atom_sites.fract_transf_matrix[2][2] _atom_sites.fract_transf_matrix[2][3] _atom_sites.fract_transf_vector[2] _atom_sites.fract_transf_matrix[3][1] _atom_sites.fract_transf_matrix[3][2] _atom_sites.fract_transf_matrix[3][3] _atom_sites.fract_transf_vector[3] 4CEV 'See _atom_sites.fract_transf_matrix[i][j]' 0.009381 0.000000 0.000000 0.00000 0.000000 0.003606 0.000000 0.00000 0.000000 0.000000 0.007158 0.00000 #################### # # # ATOM_SITE # # # #################### loop_ _atom_site.label_seq_id _atom_site.auth_asym_id _atom_site.group_PDB _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.auth_seq_id _atom_site.label_alt_id _atom_site.cartn_x _atom_site.cartn_y _atom_site.cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.footnote_id _atom_site.label_entity_id _atom_site.id 2 . ATOM N N LYS A 2 . 41.907 101.889 42.571 1.00 23.41 . 1 1 2 . ATOM C CA LYS A 2 . 42.200 100.668 41.756 1.00 24.69 . 1 2 2 . ATOM C C LYS A 2 . 41.413 100.689 40.457 1.00 25.91 . 1 3 2 . ATOM O O LYS A 2 . 40.201 100.960 40.453 1.00 32.17 . 1 4 2 . ATOM C CB LYS A 2 . 41.873 99.409 42.545 1.00 22.75 . 1 5 2 . ATOM C CG LYS A 2 . 42.180 98.124 41.811 1.00 29.11 . 1 6 2 . ATOM C CD LYS A 2 . 42.329 96.950 42.782 1.00 31.01 . 1 7 2 . ATOM C CE LYS A 2 . 43.631 97.066 43.604 1.00 39.41 . 1 8 2 . ATOM N NZ LYS A 2 . 43.964 95.872 44.461 1.00 40.88 . 1 9 3 . ATOM N N PRO A 3 . 42.087 100.396 39.332 1.00 22.51 . 1 10 3 . ATOM C CA PRO A 3 . 41.432 100.394 38.017 1.00 23.31 . 1 11 3 . ATOM C C PRO A 3 . 40.312 99.363 37.958 1.00 20.57 . 1 12 3 . ATOM O O PRO A 3 . 40.377 98.338 38.621 1.00 24.68 . 1 13 3 . ATOM C CB PRO A 3 . 42.582 100.067 37.057 1.00 20.39 . 1 14 3 . ATOM C CG PRO A 3 . 43.815 100.481 37.816 1.00 13.41 . 1 15 3 . ATOM C CD PRO A 3 . 43.502 100.017 39.209 1.00 19.68 . 1 16 4 . ATOM N N ILE A 4 . 39.297 99.643 37.150 1.00 23.05 . 1 17 4 . ATOM C CA ILE A 4 . 38.138 98.776 37.045 1.00 23.97 . 1 18 4 . ATOM C C ILE A 4 . 38.082 98.094 35.700 1.00 22.42 . 1 19 4 . ATOM O O ILE A 4 . 38.512 98.647 34.699 1.00 29.61 . 1 20 4 . ATOM C CB ILE A 4 . 36.807 99.597 37.232 1.00 22.94 . 1 21 4 . ATOM C CG1 ILE A 4 . 36.793 100.328 38.578 1.00 23.89 . 1 22 4 . ATOM C CG2 ILE A 4 . 35.595 98.680 37.200 1.00 23.83 . 1 23 4 . ATOM C CD1 ILE A 4 . 35.603 101.269 38.746 1.00 20.28 . 1 24 5 . ATOM N N SER A 5 . 37.533 96.886 35.692 1.00 22.10 . 1 25 5 . ATOM C CA SER A 5 . 37.344 96.108 34.471 1.00 21.42 . 1 26 5 . ATOM C C SER A 5 . 35.918 95.601 34.435 1.00 18.80 . 1 27 5 . ATOM O O SER A 5 . 35.507 94.824 35.299 1.00 21.67 . 1 28 5 . ATOM C CB SER A 5 . 38.284 94.903 34.405 1.00 23.86 . 1 29 5 . ATOM O OG SER A 5 . 39.619 95.322 34.212 1.00 32.40 . 1 30 6 . ATOM N N ILE A 6 . 35.165 96.065 33.445 1.00 14.25 . 1 31 6 . ATOM C CA ILE A 6 . 33.790 95.651 33.266 1.00 16.19 . 1 32 6 . ATOM C C ILE A 6 . 33.696 94.410 32.398 1.00 20.68 . 1 33 6 . ATOM O O ILE A 6 . 34.342 94.312 31.351 1.00 18.50 . 1 34 6 . ATOM C CB ILE A 6 . 32.961 96.752 32.621 1.00 17.41 . 1 35 6 . ATOM C CG1 ILE A 6 . 32.803 97.911 33.601 1.00 19.40 . 1 36 6 . ATOM C CG2 ILE A 6 . 31.597 96.210 32.194 1.00 16.64 . 1 37 6 . ATOM C CD1 ILE A 6 . 32.115 99.097 33.010 1.00 15.60 . 1 38 7 . ATOM N N ILE A 7 . 32.907 93.449 32.874 1.00 21.79 . 1 39 7 . ATOM C CA ILE A 7 . 32.670 92.192 32.164 1.00 19.15 . 1 40 7 . ATOM C C ILE A 7 . 31.165 92.019 32.131 1.00 18.00 . 1 41 7 . ATOM O O ILE A 7 . 30.504 92.054 33.177 1.00 13.91 . 1 42 7 . ATOM C CB ILE A 7 . 33.301 90.965 32.887 1.00 10.14 . 1 43 7 . ATOM C CG1 ILE A 7 . 34.822 91.126 32.996 1.00 10.45 . 1 44 7 . ATOM C CG2 ILE A 7 . 32.981 89.705 32.132 1.00 6.64 . 1 45 7 . ATOM C CD1 ILE A 7 . 35.505 90.121 33.922 1.00 4.82 . 1 46 8 . ATOM N N GLY A 8 . 30.624 91.950 30.922 1.00 13.60 . 1 47 8 . ATOM C CA GLY A 8 . 29.201 91.763 30.774 1.00 10.77 . 1 48 8 . ATOM C C GLY A 8 . 28.903 90.283 30.650 1.00 11.97 . 1 49 8 . ATOM O O GLY A 8 . 29.631 89.571 29.975 1.00 13.57 . 1 50 9 . ATOM N N VAL A 9 . 27.864 89.818 31.335 1.00 7.82 . 1 51 9 . ATOM C CA VAL A 9 . 27.455 88.426 31.279 1.00 11.91 . 1 52 9 . ATOM C C VAL A 9 . 25.981 88.391 30.873 1.00 17.11 . 1 53 9 . ATOM O O VAL A 9 . 25.078 88.462 31.714 1.00 12.54 . 1 54 9 . ATOM C CB VAL A 9 . 27.617 87.731 32.631 1.00 11.90 . 1 55 9 . ATOM C CG1 VAL A 9 . 27.522 86.224 32.451 1.00 13.20 . 1 56 9 . ATOM C CG2 VAL A 9 . 28.924 88.119 33.261 1.00 7.63 . 1 57 10 . ATOM N N PRO A 10 . 25.723 88.324 29.556 1.00 20.20 . 1 58 10 . ATOM C CA PRO A 10 . 24.380 88.286 28.980 1.00 17.98 . 1 59 10 . ATOM C C PRO A 10 . 23.691 86.943 29.252 1.00 22.39 . 1 60 10 . ATOM O O PRO A 10 . 23.356 86.181 28.328 1.00 23.26 . 1 61 10 . ATOM C CB PRO A 10 . 24.653 88.533 27.497 1.00 8.18 . 1 62 10 . ATOM C CG PRO A 10 . 25.960 87.850 27.297 1.00 11.17 . 1 63 10 . ATOM C CD PRO A 10 . 26.748 88.297 28.495 1.00 17.81 . 1 64 11 . ATOM N N MET A 11 . 23.395 86.718 30.529 1.00 24.98 . 1 65 11 . ATOM C CA MET A 11 . 22.777 85.481 30.980 1.00 28.18 . 1 66 11 . ATOM C C MET A 11 . 21.290 85.575 31.338 1.00 25.25 . 1 67 11 . ATOM O O MET A 11 . 20.878 86.507 32.029 1.00 19.30 . 1 68 11 . ATOM C CB MET A 11 . 23.550 84.977 32.205 1.00 27.01 . 1 69 11 . ATOM C CG MET A 11 . 22.992 83.716 32.850 1.00 23.40 . 1 70 11 . ATOM S SD MET A 11 . 23.450 82.259 31.960 1.00 21.47 . 1 71 11 . ATOM C CE MET A 11 . 24.850 81.663 32.971 1.00 24.93 . 1 72 12 . ATOM N N ASP A 12 . 20.498 84.610 30.860 1.00 27.49 . 1 73 12 . ATOM C CA ASP A 12 . 19.071 84.533 31.201 1.00 31.35 . 1 74 12 . ATOM C C ASP A 12 . 18.642 83.088 31.451 1.00 31.87 . 1 75 12 . ATOM O O ASP A 12 . 17.483 82.810 31.758 1.00 30.87 . 1 76 12 . ATOM C CB ASP A 12 . 18.151 85.236 30.179 1.00 33.47 . 1 77 12 . ATOM C CG ASP A 12 . 18.083 84.545 28.830 1.00 35.94 . 1 78 12 . ATOM O OD1 ASP A 12 . 18.679 83.465 28.640 1.00 38.56 . 1 79 12 . ATOM O OD2 ASP A 12 . 17.409 85.113 27.944 1.00 39.87 . 1 80 13 . ATOM N N LEU A 13 . 19.611 82.182 31.353 1.00 33.00 . 1 81 13 . ATOM C CA LEU A 13 . 19.382 80.759 31.559 1.00 31.12 . 1 82 13 . ATOM C C LEU A 13 . 19.231 80.393 33.024 1.00 30.04 . 1 83 13 . ATOM O O LEU A 13 . 18.945 79.243 33.344 1.00 29.98 . 1 84 13 . ATOM C CB LEU A 13 . 20.527 79.959 30.965 1.00 30.68 . 1 85 13 . ATOM C CG LEU A 13 . 20.639 80.031 29.448 1.00 33.11 . 1 86 13 . ATOM C CD1 LEU A 13 . 21.898 79.317 29.052 1.00 27.57 . 1 87 13 . ATOM C CD2 LEU A 13 . 19.412 79.412 28.768 1.00 25.82 . 1 88 14 . ATOM N N GLY A 14 . 19.459 81.359 33.912 1.00 28.95 . 1 89 14 . ATOM C CA GLY A 14 . 19.326 81.109 35.334 1.00 24.52 . 1 90 14 . ATOM C C GLY A 14 . 17.881 81.231 35.771 1.00 27.91 . 1 91 14 . ATOM O O GLY A 14 . 17.538 80.886 36.900 1.00 28.37 . 1 92 15 . ATOM N N GLN A 15 . 17.032 81.720 34.869 1.00 25.17 . 1 93 15 . ATOM C CA GLN A 15 . 15.604 81.890 35.132 1.00 23.40 . 1 94 15 . ATOM C C GLN A 15 . 14.793 81.812 33.833 1.00 23.03 . 1 95 15 . ATOM O O GLN A 15 . 15.342 81.498 32.777 1.00 28.87 . 1 96 15 . ATOM C CB GLN A 15 . 15.346 83.194 35.905 1.00 26.78 . 1 97 15 . ATOM C CG GLN A 15 . 16.085 84.433 35.395 1.00 24.90 . 1 98 15 . ATOM C CD GLN A 15 . 15.342 85.130 34.290 1.00 27.84 . 1 99 15 . ATOM O OE1 GLN A 15 . 14.464 85.952 34.548 1.00 28.60 . 1 100 15 . ATOM N NE2 GLN A 15 . 15.670 84.796 33.049 1.00 27.34 . 1 101 16 . ATOM N N THR A 16 . 13.507 82.139 33.886 1.00 22.84 . 1 102 16 . ATOM C CA THR A 16 . 12.649 82.007 32.701 1.00 23.53 . 1 103 16 . ATOM C C THR A 16 . 12.186 83.247 31.937 1.00 24.80 . 1 104 16 . ATOM O O THR A 16 . 11.683 83.130 30.819 1.00 28.61 . 1 105 16 . ATOM C CB THR A 16 . 11.401 81.146 33.022 1.00 18.36 . 1 106 16 . ATOM O OG1 THR A 16 . 10.672 81.736 34.109 1.00 28.04 . 1 107 16 . ATOM C CG2 THR A 16 . 11.808 79.749 33.422 1.00 10.33 . 1 108 17 . ATOM N N ARG A 17 . 12.306 84.422 32.527 1.00 20.17 . 1 109 17 . ATOM C CA ARG A 17 . 11.877 85.621 31.822 1.00 24.87 . 1 110 17 . ATOM C C ARG A 17 . 12.993 86.032 30.879 1.00 24.41 . 1 111 17 . ATOM O O ARG A 17 . 14.120 86.256 31.310 1.00 26.12 . 1 112 17 . ATOM C CB ARG A 17 . 11.599 86.742 32.817 1.00 27.13 . 1 113 17 . ATOM C CG ARG A 17 . 10.729 86.296 33.952 1.00 22.19 . 1 114 17 . ATOM C CD ARG A 17 . 9.277 86.443 33.609 1.00 20.11 . 1 115 17 . ATOM N NE ARG A 17 . 8.696 87.497 34.427 1.00 19.61 . 1 116 17 . ATOM C CZ ARG A 17 . 7.914 88.462 33.964 1.00 21.30 . 1 117 17 . ATOM N NH1 ARG A 17 . 7.599 88.493 32.672 1.00 23.34 . 1 118 17 . ATOM N NH2 ARG A 17 . 7.526 89.447 34.775 1.00 24.85 . 1 119 18 . ATOM N N ARG A 18 . 12.696 86.111 29.591 1.00 24.30 . 1 120 18 . ATOM C CA ARG A 18 . 13.719 86.499 28.631 1.00 27.38 . 1 121 18 . ATOM C C ARG A 18 . 13.975 88.000 28.691 1.00 28.20 . 1 122 18 . ATOM O O ARG A 18 . 13.147 88.752 29.202 1.00 31.66 . 1 123 18 . ATOM C CB ARG A 18 . 13.335 86.040 27.218 1.00 34.73 . 1 124 18 . ATOM C CG ARG A 18 . 13.301 84.508 27.072 1.00 40.07 . 1 125 18 . ATOM C CD ARG A 18 . 14.659 83.894 27.440 1.00 46.86 . 1 126 18 . ATOM N NE ARG A 18 . 14.536 82.570 28.060 1.00 54.57 . 1 127 18 . ATOM C CZ ARG A 18 . 14.898 82.268 29.313 1.00 53.99 . 1 128 18 . ATOM N NH1 ARG A 18 . 15.417 83.189 30.106 1.00 50.91 . 1 129 18 . ATOM N NH2 ARG A 18 . 14.728 81.036 29.785 1.00 55.86 . 1 130 19 . ATOM N N GLY A 19 . 15.150 88.428 28.234 1.00 32.92 . 1 131 19 . ATOM C CA GLY A 19 . 15.485 89.848 28.259 1.00 25.53 . 1 132 19 . ATOM C C GLY A 19 . 16.564 90.253 29.255 1.00 19.79 . 1 133 19 . ATOM O O GLY A 19 . 17.256 91.242 29.033 1.00 15.04 . 1 134 20 . ATOM N N VAL A 20 . 16.706 89.504 30.351 1.00 21.48 . 1 135 20 . ATOM C CA VAL A 20 . 17.712 89.808 31.378 1.00 20.14 . 1 136 20 . ATOM C C VAL A 20 . 19.129 89.682 30.825 1.00 22.09 . 1 137 20 . ATOM O O VAL A 20 . 20.089 90.164 31.413 1.00 26.54 . 1 138 20 . ATOM C CB VAL A 20 . 17.497 88.976 32.681 1.00 13.26 . 1 139 20 . ATOM C CG1 VAL A 20 . 17.415 87.521 32.389 1.00 13.71 . 1 140 20 . ATOM C CG2 VAL A 20 . 18.595 89.248 33.672 1.00 13.78 . 1 141 21 . ATOM N N ASP A 21 . 19.238 89.060 29.660 1.00 20.52 . 1 142 21 . ATOM C CA ASP A 21 . 20.510 88.933 28.977 1.00 17.53 . 1 143 21 . ATOM C C ASP A 21 . 20.883 90.270 28.327 1.00 19.75 . 1 144 21 . ATOM O O ASP A 21 . 22.006 90.435 27.853 1.00 24.92 . 1 145 21 . ATOM C CB ASP A 21 . 20.432 87.844 27.912 1.00 16.29 . 1 146 21 . ATOM C CG ASP A 21 . 19.327 88.082 26.910 1.00 21.94 . 1 147 21 . ATOM O OD1 ASP A 21 . 18.135 88.122 27.303 1.00 24.52 . 1 148 21 . ATOM O OD2 ASP A 21 . 19.658 88.217 25.723 1.00 25.15 . 1 149 22 . ATOM N N MET A 22 . 19.931 91.207 28.277 1.00 20.14 . 1 150 22 . ATOM C CA MET A 22 . 20.155 92.539 27.698 1.00 17.90 . 1 151 22 . ATOM C C MET A 22 . 20.604 93.543 28.770 1.00 20.04 . 1 152 22 . ATOM O O MET A 22 . 20.876 94.706 28.474 1.00 15.72 . 1 153 22 . ATOM C CB MET A 22 . 18.889 93.057 27.048 1.00 13.62 . 1 154 22 . ATOM C CG MET A 22 . 18.295 92.098 26.057 1.00 31.03 . 1 155 22 . ATOM S SD MET A 22 . 16.740 92.677 25.380 1.00 33.69 . 1 156 22 . ATOM C CE MET A 22 . 17.173 92.540 23.623 1.00 32.91 . 1 157 23 . ATOM N N GLY A 23 . 20.694 93.078 30.012 1.00 14.56 . 1 158 23 . ATOM C CA GLY A 23 . 21.100 93.940 31.104 1.00 9.97 . 1 159 23 . ATOM C C GLY A 23 . 22.453 94.604 30.948 1.00 10.46 . 1 160 23 . ATOM O O GLY A 23 . 22.593 95.779 31.272 1.00 16.07 . 1 161 24 . ATOM N N PRO A 24 . 23.486 93.873 30.510 1.00 16.27 . 1 162 24 . ATOM C CA PRO A 24 . 24.821 94.463 30.336 1.00 14.85 . 1 163 24 . ATOM C C PRO A 24 . 24.836 95.671 29.408 1.00 16.34 . 1 164 24 . ATOM O O PRO A 24 . 25.428 96.711 29.725 1.00 19.94 . 1 165 24 . ATOM C CB PRO A 24 . 25.626 93.310 29.748 1.00 14.81 . 1 166 24 . ATOM C CG PRO A 24 . 25.016 92.114 30.417 1.00 15.51 . 1 167 24 . ATOM C CD PRO A 24 . 23.533 92.410 30.312 1.00 18.83 . 1 168 25 . ATOM N N SER A 25 . 24.174 95.551 28.268 1.00 20.45 . 1 169 25 . ATOM C CA SER A 25 . 24.155 96.663 27.337 1.00 25.48 . 1 170 25 . ATOM C C SER A 25 . 23.201 97.765 27.736 1.00 23.31 . 1 171 25 . ATOM O O SER A 25 . 23.407 98.922 27.377 1.00 22.49 . 1 172 25 . ATOM C CB SER A 25 . 23.915 96.178 25.909 1.00 28.65 . 1 173 25 . ATOM O OG SER A 25 . 25.148 95.673 25.376 1.00 35.54 . 1 174 26 . ATOM N N ALA A 26 . 22.193 97.404 28.529 1.00 17.21 . 1 175 26 . ATOM C CA ALA A 26 . 21.207 98.351 29.004 1.00 10.15 . 1 176 26 . ATOM C C ALA A 26 . 21.936 99.273 29.954 1.00 13.64 . 1 177 26 . ATOM O O ALA A 26 . 21.734 100.489 29.900 1.00 15.26 . 1 178 26 . ATOM C CB ALA A 26 . 20.080 97.638 29.705 1.00 1.92 . 1 179 27 . ATOM N N MET A 27 . 22.818 98.701 30.780 1.00 13.56 . 1 180 27 . ATOM C CA MET A 27 . 23.625 99.494 31.734 1.00 20.90 . 1 181 27 . ATOM C C MET A 27 . 24.726 100.282 31.055 1.00 22.50 . 1 182 27 . ATOM O O MET A 27 . 25.036 101.395 31.468 1.00 26.19 . 1 183 27 . ATOM C CB MET A 27 . 24.200 98.622 32.840 1.00 16.90 . 1 184 27 . ATOM C CG MET A 27 . 23.075 98.043 33.675 1.00 22.85 . 1 185 27 . ATOM S SD MET A 27 . 23.574 97.301 35.159 1.00 14.44 . 1 186 27 . ATOM C CE MET A 27 . 23.743 95.575 34.599 1.00 20.78 . 1 187 28 . ATOM N N ARG A 28 . 25.322 99.697 30.019 1.00 24.20 . 1 188 28 . ATOM C CA ARG A 28 . 26.338 100.394 29.240 1.00 18.96 . 1 189 28 . ATOM C C ARG A 28 . 25.647 101.601 28.622 1.00 17.51 . 1 190 28 . ATOM O O ARG A 28 . 26.159 102.714 28.705 1.00 20.09 . 1 191 28 . ATOM C CB ARG A 28 . 26.882 99.506 28.125 1.00 17.11 . 1 192 28 . ATOM C CG ARG A 28 . 27.847 98.445 28.596 1.00 9.96 . 1 193 28 . ATOM C CD ARG A 28 . 28.308 97.628 27.409 1.00 13.79 . 1 194 28 . ATOM N NE ARG A 28 . 29.368 96.698 27.784 1.00 15.79 . 1 195 28 . ATOM C CZ ARG A 28 . 29.233 95.379 27.902 1.00 13.30 . 1 196 28 . ATOM N NH1 ARG A 28 . 28.070 94.786 27.658 1.00 8.84 . 1 197 28 . ATOM N NH2 ARG A 28 . 30.254 94.663 28.360 1.00 17.83 . 1 198 29 . ATOM N N TYR A 29 . 24.456 101.382 28.055 1.00 15.39 . 1 199 29 . ATOM C CA TYR A 29 . 23.685 102.461 27.442 1.00 15.98 . 1 200 29 . ATOM C C TYR A 29 . 23.221 103.460 28.493 1.00 17.29 . 1 201 29 . ATOM O O TYR A 29 . 22.988 104.621 28.177 1.00 20.97 . 1 202 29 . ATOM C CB TYR A 29 . 22.489 101.922 26.652 1.00 13.23 . 1 203 29 . ATOM C CG TYR A 29 . 22.867 101.079 25.449 1.00 18.91 . 1 204 29 . ATOM C CD1 TYR A 29 . 24.155 101.123 24.921 1.00 18.49 . 1 205 29 . ATOM C CD2 TYR A 29 . 21.941 100.212 24.856 1.00 18.58 . 1 206 29 . ATOM C CE1 TYR A 29 . 24.514 100.323 23.841 1.00 22.67 . 1 207 29 . ATOM C CE2 TYR A 29 . 22.286 99.411 23.772 1.00 18.97 . 1 208 29 . ATOM C CZ TYR A 29 . 23.579 99.470 23.272 1.00 24.66 . 1 209 29 . ATOM O OH TYR A 29 . 23.958 98.667 22.223 1.00 23.40 . 1 210 30 . ATOM N N ALA A 30 . 23.096 103.020 29.745 1.00 18.29 . 1 211 30 . ATOM C CA ALA A 30 . 22.690 103.935 30.803 1.00 16.95 . 1 212 30 . ATOM C C ALA A 30 . 23.916 104.769 31.214 1.00 20.48 . 1 213 30 . ATOM O O ALA A 30 . 23.845 105.601 32.116 1.00 27.75 . 1 214 30 . ATOM C CB ALA A 30 . 22.097 103.191 31.987 1.00 14.27 . 1 215 31 . ATOM N N GLY A 31 . 25.039 104.543 30.538 1.00 15.70 . 1 216 31 . ATOM C CA GLY A 31 . 26.237 105.308 30.814 1.00 19.66 . 1 217 31 . ATOM C C GLY A 31 . 27.170 104.928 31.955 1.00 23.46 . 1 218 31 . ATOM O O GLY A 31 . 27.741 105.814 32.596 1.00 24.64 . 1 219 32 . ATOM N N VAL A 32 . 27.399 103.635 32.161 1.00 20.51 . 1 220 32 . ATOM C CA VAL A 32 . 28.274 103.195 33.231 1.00 23.76 . 1 221 32 . ATOM C C VAL A 32 . 29.746 103.615 33.077 1.00 25.76 . 1 222 32 . ATOM O O VAL A 32 . 30.396 103.953 34.067 1.00 25.88 . 1 223 32 . ATOM C CB VAL A 32 . 28.162 101.673 33.456 1.00 21.94 . 1 224 32 . ATOM C CG1 VAL A 32 . 28.657 100.908 32.256 1.00 22.78 . 1 225 32 . ATOM C CG2 VAL A 32 . 28.923 101.273 34.690 1.00 21.97 . 1 226 33 . ATOM N N ILE A 33 . 30.256 103.631 31.847 1.00 23.71 . 1 227 33 . ATOM C CA ILE A 33 . 31.644 104.004 31.607 1.00 24.47 . 1 228 33 . ATOM C C ILE A 33 . 31.874 105.484 31.906 1.00 31.51 . 1 229 33 . ATOM O O ILE A 33 . 32.768 105.861 32.670 1.00 32.67 . 1 230 33 . ATOM C CB ILE A 33 . 32.070 103.726 30.145 1.00 22.09 . 1 231 33 . ATOM C CG1 ILE A 33 . 31.878 102.255 29.802 1.00 23.81 . 1 232 33 . ATOM C CG2 ILE A 33 . 33.545 104.085 29.950 1.00 16.21 . 1 233 33 . ATOM C CD1 ILE A 33 . 32.806 101.318 30.589 1.00 23.86 . 1 234 34 . ATOM N N GLU A 34 . 31.038 106.315 31.307 1.00 30.37 . 1 235 34 . ATOM C CA GLU A 34 . 31.116 107.749 31.459 1.00 29.94 . 1 236 34 . ATOM C C GLU A 34 . 31.044 108.131 32.930 1.00 30.96 . 1 237 34 . ATOM O O GLU A 34 . 31.846 108.919 33.416 1.00 34.36 . 1 238 34 . ATOM C CB GLU A 34 . 29.954 108.381 30.701 1.00 35.39 . 1 239 34 . ATOM C CG GLU A 34 . 29.850 107.966 29.218 1.00 44.94 . 1 240 34 . ATOM C CD GLU A 34 . 29.271 106.551 28.977 1.00 45.39 . 1 241 34 . ATOM O OE1 GLU A 34 . 28.031 106.403 28.881 1.00 30.95 . 1 242 34 . ATOM O OE2 GLU A 34 . 30.064 105.595 28.828 1.00 48.16 . 1 243 35 . ATOM N N ARG A 35 . 30.089 107.528 33.629 1.00 29.60 . 1 244 35 . ATOM C CA ARG A 35 . 29.855 107.763 35.046 1.00 25.36 . 1 245 35 . ATOM C C ARG A 35 . 31.102 107.520 35.881 1.00 25.80 . 1 246 35 . ATOM O O ARG A 35 . 31.468 108.351 36.717 1.00 28.46 . 1 247 35 . ATOM C CB ARG A 35 . 28.733 106.844 35.524 1.00 23.74 . 1 248 35 . ATOM C CG ARG A 35 . 28.158 107.173 36.883 1.00 22.05 . 1 249 35 . ATOM C CD ARG A 35 . 27.541 108.540 36.865 1.00 19.66 . 1 250 35 . ATOM N NE ARG A 35 . 26.668 108.781 38.012 1.00 21.12 . 1 251 35 . ATOM C CZ ARG A 35 . 25.336 108.727 37.967 1.00 24.14 . 1 252 35 . ATOM N NH1 ARG A 35 . 24.697 108.425 36.826 1.00 23.24 . 1 253 35 . ATOM N NH2 ARG A 35 . 24.635 109.022 39.058 1.00 24.03 . 1 254 36 . ATOM N N LEU A 36 . 31.758 106.388 35.634 1.00 27.03 . 1 255 36 . ATOM C CA LEU A 36 . 32.962 105.997 36.368 1.00 26.73 . 1 256 36 . ATOM C C LEU A 36 . 34.224 106.738 35.931 1.00 27.16 . 1 257 36 . ATOM O O LEU A 36 . 35.143 106.935 36.728 1.00 28.19 . 1 258 36 . ATOM C CB LEU A 36 . 33.155 104.484 36.270 1.00 27.67 . 1 259 36 . ATOM C CG LEU A 36 . 32.017 103.655 36.881 1.00 27.65 . 1 260 36 . ATOM C CD1 LEU A 36 . 32.291 102.172 36.732 1.00 21.57 . 1 261 36 . ATOM C CD2 LEU A 36 . 31.860 104.023 38.348 1.00 28.65 . 1 262 37 . ATOM N N GLU A 37 . 34.267 107.143 34.668 1.00 27.96 . 1 263 37 . ATOM C CA GLU A 37 . 35.408 107.878 34.151 1.00 30.13 . 1 264 37 . ATOM C C GLU A 37 . 35.448 109.238 34.826 1.00 32.11 . 1 265 37 . ATOM O O GLU A 37 . 36.524 109.750 35.135 1.00 35.44 . 1 266 37 . ATOM C CB GLU A 37 . 35.292 108.065 32.637 1.00 30.21 . 1 267 37 . ATOM C CG GLU A 37 . 35.705 106.852 31.813 1.00 28.33 . 1 268 37 . ATOM C CD GLU A 37 . 35.619 107.082 30.300 1.00 33.47 . 1 269 37 . ATOM O OE1 GLU A 37 . 34.779 107.908 29.854 1.00 37.86 . 1 270 37 . ATOM O OE2 GLU A 37 . 36.390 106.423 29.557 1.00 28.98 . 1 271 38 . ATOM N N ARG A 38 . 34.267 109.804 35.064 1.00 33.91 . 1 272 38 . ATOM C CA ARG A 38 . 34.133 111.106 35.709 1.00 35.57 . 1 273 38 . ATOM C C ARG A 38 . 34.730 111.093 37.104 1.00 34.62 . 1 274 38 . ATOM O O ARG A 38 . 35.194 112.123 37.599 1.00 39.59 . 1 275 38 . ATOM C CB ARG A 38 . 32.665 111.524 35.788 1.00 40.22 . 1 276 38 . ATOM C CG ARG A 38 . 32.043 111.920 34.454 1.00 49.02 . 1 277 38 . ATOM C CD ARG A 38 . 30.594 112.396 34.650 1.00 63.77 . 1 278 38 . ATOM N NE ARG A 38 . 29.596 111.487 34.066 1.00 74.77 . 1 279 38 . ATOM C CZ ARG A 38 . 28.402 111.217 34.600 1.00 75.53 . 1 280 38 . ATOM N NH1 ARG A 38 . 28.030 111.774 35.749 1.00 75.22 . 1 281 38 . ATOM N NH2 ARG A 38 . 27.569 110.397 33.971 1.00 77.14 . 1 282 39 . ATOM N N LEU A 39 . 34.705 109.927 37.738 1.00 32.22 . 1 283 39 . ATOM C CA LEU A 39 . 35.267 109.765 39.071 1.00 30.85 . 1 284 39 . ATOM C C LEU A 39 . 36.770 109.511 38.955 1.00 30.32 . 1 285 39 . ATOM O O LEU A 39 . 37.416 109.059 39.907 1.00 33.18 . 1 286 39 . ATOM C CB LEU A 39 . 34.582 108.613 39.812 1.00 29.64 . 1 287 39 . ATOM C CG LEU A 39 . 33.065 108.693 39.988 1.00 22.05 . 1 288 39 . ATOM C CD1 LEU A 39 . 32.563 107.484 40.748 1.00 25.68 . 1 289 39 . ATOM C CD2 LEU A 39 . 32.708 109.945 40.724 1.00 25.62 . 1 290 40 . ATOM N N HIS A 40 . 37.308 109.784 37.767 1.00 28.43 . 1 291 40 . ATOM C CA HIS A 40 . 38.734 109.655 37.485 1.00 32.54 . 1 292 40 . ATOM C C HIS A 40 . 39.266 108.232 37.523 1.00 35.59 . 1 293 40 . ATOM O O HIS A 40 . 40.440 108.009 37.849 1.00 33.78 . 1 294 40 . ATOM C CB HIS A 40 . 39.538 110.529 38.455 1.00 31.01 . 1 295 40 . ATOM C CG HIS A 40 . 39.104 111.961 38.476 1.00 40.01 . 1 296 40 . ATOM N ND1 HIS A 40 . 38.993 112.723 37.328 1.00 44.12 . 1 297 40 . ATOM C CD2 HIS A 40 . 38.721 112.763 39.499 1.00 41.39 . 1 298 40 . ATOM C CE1 HIS A 40 . 38.559 113.931 37.643 1.00 44.83 . 1 299 40 . ATOM N NE2 HIS A 40 . 38.387 113.981 38.954 1.00 47.50 . 1 300 41 . ATOM N N TYR A 41 . 38.410 107.273 37.181 1.00 34.22 . 1 301 41 . ATOM C CA TYR A 41 . 38.827 105.880 37.182 1.00 32.68 . 1 302 41 . ATOM C C TYR A 41 . 39.409 105.431 35.863 1.00 35.32 . 1 303 41 . ATOM O O TYR A 41 . 39.087 105.994 34.812 1.00 36.10 . 1 304 41 . ATOM C CB TYR A 41 . 37.655 104.950 37.502 1.00 26.62 . 1 305 41 . ATOM C CG TYR A 41 . 37.348 104.850 38.967 1.00 23.00 . 1 306 41 . ATOM C CD1 TYR A 41 . 38.002 103.911 39.771 1.00 19.59 . 1 307 41 . ATOM C CD2 TYR A 41 . 36.399 105.692 39.555 1.00 19.79 . 1 308 41 . ATOM C CE1 TYR A 41 . 37.719 103.812 41.123 1.00 16.30 . 1 309 41 . ATOM C CE2 TYR A 41 . 36.107 105.606 40.900 1.00 11.04 . 1 310 41 . ATOM C CZ TYR A 41 . 36.767 104.666 41.681 1.00 16.22 . 1 311 41 . ATOM O OH TYR A 41 . 36.473 104.559 43.023 1.00 24.31 . 1 312 42 . ATOM N N ASP A 42 . 40.297 104.435 35.948 1.00 36.93 . 1 313 42 . ATOM C CA ASP A 42 . 40.878 103.818 34.773 1.00 34.62 . 1 314 42 . ATOM C C ASP A 42 . 39.907 102.659 34.553 1.00 33.84 . 1 315 42 . ATOM O O ASP A 42 . 40.058 101.581 35.124 1.00 33.63 . 1 316 42 . ATOM C CB ASP A 42 . 42.291 103.294 35.046 1.00 36.71 . 1 317 42 . ATOM C CG ASP A 42 . 42.811 102.408 33.915 1.00 45.53 . 1 318 42 . ATOM O OD1 ASP A 42 . 42.584 102.724 32.721 1.00 49.62 . 1 319 42 . ATOM O OD2 ASP A 42 . 43.435 101.376 34.216 1.00 49.29 . 1 320 43 . ATOM N N ILE A 43 . 38.834 102.949 33.832 1.00 32.58 . 1 321 43 . ATOM C CA ILE A 43 . 37.819 101.959 33.556 1.00 32.95 . 1 322 43 . ATOM C C ILE A 43 . 38.101 101.319 32.201 1.00 29.16 . 1 323 43 . ATOM O O ILE A 43 . 38.508 102.000 31.245 1.00 29.00 . 1 324 43 . ATOM C CB ILE A 43 . 36.391 102.583 33.655 1.00 34.13 . 1 325 43 . ATOM C CG1 ILE A 43 . 35.317 101.567 33.272 1.00 35.40 . 1 326 43 . ATOM C CG2 ILE A 43 . 36.279 103.798 32.795 1.00 42.90 . 1 327 43 . ATOM C CD1 ILE A 43 . 35.122 100.496 34.294 1.00 35.53 . 1 328 44 . ATOM N N GLU A 44 . 37.909 100.000 32.160 1.00 22.76 . 1 329 44 . ATOM C CA GLU A 44 . 38.142 99.173 30.978 1.00 23.54 . 1 330 44 . ATOM C C GLU A 44 . 36.959 98.213 30.722 1.00 19.45 . 1 331 44 . ATOM O O GLU A 44 . 36.469 97.568 31.636 1.00 17.93 . 1 332 44 . ATOM C CB GLU A 44 . 39.424 98.377 31.225 1.00 24.20 . 1 333 44 . ATOM C CG GLU A 44 . 39.683 97.271 30.263 1.00 26.67 . 1 334 44 . ATOM C CD GLU A 44 . 40.634 96.278 30.836 1.00 32.18 . 1 335 44 . ATOM O OE1 GLU A 44 . 40.250 95.571 31.788 1.00 35.71 . 1 336 44 . ATOM O OE2 GLU A 44 . 41.765 96.198 30.332 1.00 38.29 . 1 337 45 . ATOM N N ASP A 45 . 36.519 98.092 29.479 1.00 18.86 . 1 338 45 . ATOM C CA ASP A 45 . 35.411 97.195 29.189 1.00 19.24 . 1 339 45 . ATOM C C ASP A 45 . 35.899 95.970 28.428 1.00 19.66 . 1 340 45 . ATOM O O ASP A 45 . 36.210 96.048 27.251 1.00 24.25 . 1 341 45 . ATOM C CB ASP A 45 . 34.360 97.927 28.370 1.00 21.64 . 1 342 45 . ATOM C CG ASP A 45 . 33.010 97.256 28.419 1.00 23.89 . 1 343 45 . ATOM O OD1 ASP A 45 . 32.934 96.027 28.657 1.00 22.91 . 1 344 45 . ATOM O OD2 ASP A 45 . 32.020 97.986 28.217 1.00 23.09 . 1 345 46 . ATOM N N LEU A 46 . 35.947 94.829 29.098 1.00 22.91 . 1 346 46 . ATOM C CA LEU A 46 . 36.399 93.590 28.469 1.00 18.46 . 1 347 46 . ATOM C C LEU A 46 . 35.311 92.881 27.669 1.00 18.10 . 1 348 46 . ATOM O O LEU A 46 . 35.446 91.704 27.352 1.00 22.96 . 1 349 46 . ATOM C CB LEU A 46 . 36.932 92.644 29.538 1.00 14.33 . 1 350 46 . ATOM C CG LEU A 46 . 38.071 93.208 30.385 1.00 14.75 . 1 351 46 . ATOM C CD1 LEU A 46 . 38.432 92.247 31.506 1.00 12.55 . 1 352 46 . ATOM C CD2 LEU A 46 . 39.256 93.453 29.509 1.00 7.86 . 1 353 47 . ATOM N N GLY A 47 . 34.232 93.589 27.347 1.00 22.01 . 1 354 47 . ATOM C CA GLY A 47 . 33.134 92.977 26.606 1.00 18.07 . 1 355 47 . ATOM C C GLY A 47 . 32.277 91.991 27.395 1.00 17.18 . 1 356 47 . ATOM O O GLY A 47 . 32.211 92.056 28.630 1.00 18.65 . 1 357 48 . ATOM N N ASP A 48 . 31.655 91.053 26.675 1.00 21.09 . 1 358 48 . ATOM C CA ASP A 48 . 30.769 90.050 27.268 1.00 23.08 . 1 359 48 . ATOM C C ASP A 48 . 31.248 88.600 27.184 1.00 26.79 . 1 360 48 . ATOM O O ASP A 48 . 31.906 88.199 26.218 1.00 32.11 . 1 361 48 . ATOM C CB ASP A 48 . 29.388 90.097 26.597 1.00 21.84 . 1 362 48 . ATOM C CG ASP A 48 . 28.623 91.389 26.863 1.00 25.45 . 1 363 48 . ATOM O OD1 ASP A 48 . 29.103 92.253 27.617 1.00 22.94 . 1 364 48 . ATOM O OD2 ASP A 48 . 27.510 91.533 26.310 1.00 21.85 . 1 365 49 . ATOM N N ILE A 49 . 30.833 87.810 28.176 1.00 22.58 . 1 366 49 . ATOM C CA ILE A 49 . 31.128 86.388 28.230 1.00 18.81 . 1 367 49 . ATOM C C ILE A 49 . 30.187 85.707 27.242 1.00 21.47 . 1 368 49 . ATOM O O ILE A 49 . 28.982 85.986 27.225 1.00 20.82 . 1 369 49 . ATOM C CB ILE A 49 . 30.852 85.798 29.633 1.00 23.38 . 1 370 49 . ATOM C CG1 ILE A 49 . 31.750 86.478 30.666 1.00 23.73 . 1 371 49 . ATOM C CG2 ILE A 49 . 31.063 84.269 29.636 1.00 23.10 . 1 372 49 . ATOM C CD1 ILE A 49 . 33.228 86.324 30.375 1.00 9.80 . 1 373 50 . ATOM N N PRO A 50 . 30.732 84.840 26.372 1.00 22.68 . 1 374 50 . ATOM C CA PRO A 50 . 29.895 84.143 25.399 1.00 19.80 . 1 375 50 . ATOM C C PRO A 50 . 29.048 83.098 26.142 1.00 26.01 . 1 376 50 . ATOM O O PRO A 50 . 29.580 82.234 26.867 1.00 29.10 . 1 377 50 . ATOM C CB PRO A 50 . 30.920 83.477 24.487 1.00 14.73 . 1 378 50 . ATOM C CG PRO A 50 . 32.158 84.265 24.708 1.00 17.63 . 1 379 50 . ATOM C CD PRO A 50 . 32.148 84.503 26.164 1.00 17.49 . 1 380 51 . ATOM N N ILE A 51 . 27.731 83.210 25.988 1.00 27.90 . 1 381 51 . ATOM C CA ILE A 51 . 26.814 82.294 26.631 1.00 28.00 . 1 382 51 . ATOM C C ILE A 51 . 26.218 81.380 25.581 1.00 33.12 . 1 383 51 . ATOM O O ILE A 51 . 25.795 81.839 24.522 1.00 35.35 . 1 384 51 . ATOM C CB ILE A 51 . 25.675 83.046 27.335 1.00 25.17 . 1 385 51 . ATOM C CG1 ILE A 51 . 26.223 84.220 28.167 1.00 20.61 . 1 386 51 . ATOM C CG2 ILE A 51 . 24.850 82.076 28.161 1.00 21.87 . 1 387 51 . ATOM C CD1 ILE A 51 . 27.164 83.835 29.262 1.00 25.13 . 1 388 52 . ATOM N N GLY A 52 . 26.213 80.082 25.871 1.00 43.19 . 1 389 52 . ATOM C CA GLY A 52 . 25.643 79.110 24.952 1.00 56.46 . 1 390 52 . ATOM C C GLY A 52 . 24.156 78.904 25.208 1.00 66.64 . 1 391 52 . ATOM O O GLY A 52 . 23.694 79.005 26.348 1.00 69.32 . 1 392 53 . ATOM N N LYS A 53 . 23.399 78.659 24.141 1.00 72.19 . 1 393 53 . ATOM C CA LYS A 53 . 21.962 78.423 24.251 1.00 75.82 . 1 394 53 . ATOM C C LYS A 53 . 21.748 77.099 24.972 1.00 80.06 . 1 395 53 . ATOM O O LYS A 53 . 22.459 76.122 24.715 1.00 80.06 . 1 396 53 . ATOM C CB LYS A 53 . 21.312 78.393 22.862 1.00 77.14 . 1 397 53 . ATOM C CG LYS A 53 . 22.002 77.497 21.823 1.00 83.18 . 1 398 53 . ATOM C CD LYS A 53 . 22.450 78.290 20.589 1.00 86.70 . 1 399 53 . ATOM C CE LYS A 53 . 23.552 79.292 20.931 1.00 90.52 . 1 400 53 . ATOM N NZ LYS A 53 . 24.008 80.076 19.749 1.00 92.46 . 1 401 54 . ATOM N N ALA A 54 . 20.786 77.075 25.891 1.00 85.82 . 1 402 54 . ATOM C CA ALA A 54 . 20.509 75.868 26.665 1.00 90.55 . 1 403 54 . ATOM C C ALA A 54 . 19.753 74.783 25.923 1.00 92.13 . 1 404 54 . ATOM O O ALA A 54 . 18.845 75.056 25.125 1.00 92.15 . 1 405 54 . ATOM C CB ALA A 54 . 19.781 76.214 27.940 1.00 93.52 . 1 406 55 . ATOM N N GLU A 55 . 20.162 73.549 26.203 1.00 95.50 . 1 407 55 . ATOM C CA GLU A 55 . 19.562 72.353 25.634 1.00 100.12 . 1 408 55 . ATOM C C GLU A 55 . 18.108 72.390 26.067 1.00 102.42 . 1 409 55 . ATOM O O GLU A 55 . 17.794 72.855 27.167 1.00 102.65 . 1 410 55 . ATOM C CB GLU A 55 . 20.253 71.111 26.211 1.00 102.69 . 1 411 55 . ATOM C CG GLU A 55 . 20.170 70.991 27.739 1.00 103.97 . 1 412 55 . ATOM C CD GLU A 55 . 21.045 69.881 28.313 1.00 106.05 . 1 413 55 . ATOM O OE1 GLU A 55 . 20.989 68.739 27.795 1.00 105.45 . 1 414 55 . ATOM O OE2 GLU A 55 . 21.776 70.153 29.298 1.00 106.13 . 1 415 56 . ATOM N N ARG A 56 . 17.215 71.910 25.217 1.00 104.11 . 1 416 56 . ATOM C CA ARG A 56 . 15.814 71.959 25.573 1.00 106.32 . 1 417 56 . ATOM C C ARG A 56 . 15.490 71.013 26.726 1.00 105.20 . 1 418 56 . ATOM O O ARG A 56 . 16.044 69.917 26.831 1.00 105.00 . 1 419 56 . ATOM C CB ARG A 56 . 14.927 71.735 24.352 1.00 110.16 . 1 420 56 . ATOM C CG ARG A 56 . 15.043 72.788 23.229 1.00 116.16 . 1 421 56 . ATOM C CD ARG A 56 . 16.465 72.962 22.660 1.00 122.10 . 1 422 56 . ATOM N NE ARG A 56 . 17.076 71.719 22.174 1.00 126.72 . 1 423 56 . ATOM C CZ ARG A 56 . 16.896 71.209 20.955 1.00 130.03 . 1 424 56 . ATOM N NH1 ARG A 56 . 16.114 71.824 20.074 1.00 132.87 . 1 425 56 . ATOM N NH2 ARG A 56 . 17.504 70.080 20.609 1.00 130.43 . 1 426 57 . ATOM N N LEU A 57 . 14.659 71.518 27.634 1.00 104.38 . 1 427 57 . ATOM C CA LEU A 57 . 14.213 70.826 28.848 1.00 104.00 . 1 428 57 . ATOM C C LEU A 57 . 14.085 69.306 28.738 1.00 104.30 . 1 429 57 . ATOM O O LEU A 57 . 14.556 68.564 29.604 1.00 102.32 . 1 430 57 . ATOM C CB LEU A 57 . 12.870 71.410 29.308 1.00 102.07 . 1 431 57 . ATOM C CG LEU A 57 . 12.798 72.741 30.068 1.00 101.99 . 1 432 57 . ATOM C CD1 LEU A 57 . 13.651 73.834 29.419 1.00 100.53 . 1 433 57 . ATOM C CD2 LEU A 57 . 11.339 73.169 30.150 1.00 102.13 . 1 434 58 . ATOM N N HIS A 58 . 13.424 68.876 27.668 1.00 107.28 . 1 435 58 . ATOM C CA HIS A 58 . 13.157 67.474 27.341 1.00 109.41 . 1 436 58 . ATOM C C HIS A 58 . 14.340 66.494 27.481 1.00 109.02 . 1 437 58 . ATOM O O HIS A 58 . 14.343 65.635 28.369 1.00 108.37 . 1 438 58 . ATOM C CB HIS A 58 . 12.530 67.438 25.926 1.00 113.44 . 1 439 58 . ATOM C CG HIS A 58 . 12.680 66.135 25.197 1.00 117.99 . 1 440 58 . ATOM N ND1 HIS A 58 . 13.622 65.944 24.208 1.00 118.94 . 1 441 58 . ATOM C CD2 HIS A 58 . 11.970 64.981 25.265 1.00 118.29 . 1 442 58 . ATOM C CE1 HIS A 58 . 13.486 64.734 23.695 1.00 119.04 . 1 443 58 . ATOM N NE2 HIS A 58 . 12.491 64.130 24.319 1.00 118.12 . 1 444 59 . ATOM N N GLU A 59 . 15.327 66.612 26.595 1.00 109.41 . 1 445 59 . ATOM C CA GLU A 59 . 16.503 65.738 26.609 1.00 111.62 . 1 446 59 . ATOM C C GLU A 59 . 17.481 66.166 27.709 1.00 111.99 . 1 447 59 . ATOM O O GLU A 59 . 18.443 65.458 28.033 1.00 111.81 . 1 448 59 . ATOM C CB GLU A 59 . 17.155 65.775 25.226 1.00 114.00 . 1 449 59 . ATOM C CG GLU A 59 . 18.446 65.005 25.037 1.00 117.17 . 1 450 59 . ATOM C CD GLU A 59 . 19.089 65.306 23.684 1.00 120.30 . 1 451 59 . ATOM O OE1 GLU A 59 . 18.354 65.462 22.682 1.00 121.57 . 1 452 59 . ATOM O OE2 GLU A 59 . 20.333 65.410 23.625 1.00 123.44 . 1 453 60 . ATOM N N GLN A 60 . 17.199 67.336 28.280 1.00 110.84 . 1 454 60 . ATOM C CA GLN A 60 . 17.978 67.919 29.366 1.00 106.85 . 1 455 60 . ATOM C C GLN A 60 . 17.750 67.070 30.619 1.00 105.63 . 1 456 60 . ATOM O O GLN A 60 . 16.691 66.451 30.775 1.00 108.14 . 1 457 60 . ATOM C CB GLN A 60 . 17.503 69.361 29.600 1.00 105.75 . 1 458 60 . ATOM C CG GLN A 60 . 18.197 70.129 30.722 1.00 105.44 . 1 459 60 . ATOM C CD GLN A 60 . 17.590 71.505 30.938 1.00 104.49 . 1 460 60 . ATOM O OE1 GLN A 60 . 16.979 71.771 31.975 1.00 105.08 . 1 461 60 . ATOM N NE2 GLN A 60 . 17.743 72.383 29.952 1.00 104.45 . 1 462 61 . ATOM N N GLY A 61 . 18.733 67.064 31.515 1.00 102.90 . 1 463 61 . ATOM C CA GLY A 61 . 18.638 66.275 32.735 1.00 100.32 . 1 464 61 . ATOM C C GLY A 61 . 17.672 66.681 33.842 1.00 97.98 . 1 465 61 . ATOM O O GLY A 61 . 16.545 66.174 33.922 1.00 98.20 . 1 466 62 . ATOM N N ASP A 62 . 18.126 67.588 34.707 1.00 93.46 . 1 467 62 . ATOM C CA ASP A 62 . 17.342 68.044 35.852 1.00 86.62 . 1 468 62 . ATOM C C ASP A 62 . 16.402 69.218 35.626 1.00 80.40 . 1 469 62 . ATOM O O ASP A 62 . 16.809 70.279 35.150 1.00 81.23 . 1 470 62 . ATOM C CB ASP A 62 . 18.282 68.376 37.019 1.00 88.36 . 1 471 62 . ATOM C CG ASP A 62 . 17.979 67.565 38.272 1.00 88.82 . 1 472 62 . ATOM O OD1 ASP A 62 . 16.791 67.485 38.658 1.00 85.79 . 1 473 62 . ATOM O OD2 ASP A 62 . 18.935 67.014 38.871 1.00 88.01 . 1 474 63 . ATOM N N SER A 63 . 15.138 69.016 35.983 1.00 72.87 . 1 475 63 . ATOM C CA SER A 63 . 14.129 70.071 35.883 1.00 65.93 . 1 476 63 . ATOM C C SER A 63 . 14.283 70.906 37.154 1.00 58.69 . 1 477 63 . ATOM O O SER A 63 . 13.751 72.018 37.263 1.00 53.85 . 1 478 63 . ATOM C CB SER A 63 . 12.711 69.476 35.815 1.00 68.81 . 1 479 63 . ATOM O OG SER A 63 . 12.365 68.768 37.003 1.00 71.94 . 1 480 64 . ATOM N N ARG A 64 . 14.984 70.317 38.126 1.00 53.15 . 1 481 64 . ATOM C CA ARG A 64 . 15.260 70.959 39.402 1.00 49.50 . 1 482 64 . ATOM C C ARG A 64 . 16.495 71.823 39.193 1.00 42.35 . 1 483 64 . ATOM O O ARG A 64 . 16.819 72.659 40.032 1.00 46.61 . 1 484 64 . ATOM C CB ARG A 64 . 15.526 69.905 40.488 1.00 55.87 . 1 485 64 . ATOM C CG ARG A 64 . 14.504 68.749 40.520 1.00 60.37 . 1 486 64 . ATOM C CD ARG A 64 . 14.707 67.794 41.701 1.00 59.96 . 1 487 64 . ATOM N NE ARG A 64 . 16.025 67.162 41.701 1.00 62.74 . 1 488 64 . ATOM C CZ ARG A 64 . 16.620 66.668 42.785 1.00 67.64 . 1 489 64 . ATOM N NH1 ARG A 64 . 16.021 66.726 43.972 1.00 70.49 . 1 490 64 . ATOM N NH2 ARG A 64 . 17.827 66.124 42.688 1.00 70.22 . 1 491 65 . ATOM N N LEU A 65 . 17.177 71.599 38.067 1.00 31.56 . 1 492 65 . ATOM C CA LEU A 65 . 18.374 72.343 37.688 1.00 25.72 . 1 493 65 . ATOM C C LEU A 65 . 18.290 72.674 36.209 1.00 24.73 . 1 494 65 . ATOM O O LEU A 65 . 19.029 72.133 35.397 1.00 25.82 . 1 495 65 . ATOM C CB LEU A 65 . 19.623 71.514 37.953 1.00 22.42 . 1 496 65 . ATOM C CG LEU A 65 . 19.907 71.227 39.428 1.00 21.45 . 1 497 65 . ATOM C CD1 LEU A 65 . 21.047 70.260 39.564 1.00 23.81 . 1 498 65 . ATOM C CD2 LEU A 65 . 20.234 72.489 40.143 1.00 16.68 . 1 499 66 . ATOM N N ARG A 66 . 17.373 73.560 35.862 1.00 21.71 . 1 500 66 . ATOM C CA ARG A 66 . 17.177 73.940 34.486 1.00 23.01 . 1 501 66 . ATOM C C ARG A 66 . 18.428 74.545 33.859 1.00 25.89 . 1 502 66 . ATOM O O ARG A 66 . 19.120 75.341 34.491 1.00 30.00 . 1 503 66 . ATOM C CB ARG A 66 . 16.054 74.958 34.404 1.00 28.36 . 1 504 66 . ATOM C CG ARG A 66 . 14.803 74.554 35.113 1.00 32.61 . 1 505 66 . ATOM C CD ARG A 66 . 13.663 75.506 34.780 1.00 40.99 . 1 506 66 . ATOM N NE ARG A 66 . 12.400 75.007 35.324 1.00 52.92 . 1 507 66 . ATOM C CZ ARG A 66 . 11.633 74.088 34.736 1.00 58.06 . 1 508 66 . ATOM N NH1 ARG A 66 . 11.979 73.567 33.564 1.00 61.69 . 1 509 66 . ATOM N NH2 ARG A 66 . 10.557 73.625 35.360 1.00 62.69 . 1 510 67 . ATOM N N ASN A 67 . 18.711 74.159 32.614 1.00 21.10 . 1 511 67 . ATOM C CA ASN A 67 . 19.843 74.679 31.842 1.00 18.84 . 1 512 67 . ATOM C C ASN A 67 . 21.187 74.574 32.560 1.00 23.54 . 1 513 67 . ATOM O O ASN A 67 . 22.099 75.377 32.329 1.00 28.70 . 1 514 67 . ATOM C CB ASN A 67 . 19.579 76.144 31.460 1.00 17.01 . 1 515 67 . ATOM C CG ASN A 67 . 18.179 76.367 30.886 1.00 14.28 . 1 516 67 . ATOM O OD1 ASN A 67 . 17.741 75.636 29.984 1.00 15.99 . 1 517 67 . ATOM N ND2 ASN A 67 . 17.473 77.391 31.399 1.00 11.79 . 1 518 68 . ATOM N N LEU A 68 . 21.326 73.537 33.379 1.00 21.90 . 1 519 68 . ATOM C CA LEU A 68 . 22.534 73.329 34.160 1.00 20.88 . 1 520 68 . ATOM C C LEU A 68 . 23.841 73.377 33.404 1.00 24.18 . 1 521 68 . ATOM O O LEU A 68 . 24.781 74.023 33.854 1.00 27.46 . 1 522 68 . ATOM C CB LEU A 68 . 22.456 72.013 34.915 1.00 24.16 . 1 523 68 . ATOM C CG LEU A 68 . 23.688 71.656 35.753 1.00 23.37 . 1 524 68 . ATOM C CD1 LEU A 68 . 23.894 72.673 36.873 1.00 20.93 . 1 525 68 . ATOM C CD2 LEU A 68 . 23.493 70.243 36.321 1.00 18.36 . 1 526 69 . ATOM N N LYS A 69 . 23.931 72.678 32.281 1.00 23.27 . 1 527 69 . ATOM C CA LYS A 69 . 25.190 72.698 31.566 1.00 19.86 . 1 528 69 . ATOM C C LYS A 69 . 25.562 74.044 30.984 1.00 17.53 . 1 529 69 . ATOM O O LYS A 69 . 26.687 74.483 31.195 1.00 18.89 . 1 530 69 . ATOM C CB LYS A 69 . 25.309 71.561 30.564 1.00 24.75 . 1 531 69 . ATOM C CG LYS A 69 . 25.528 70.208 31.256 1.00 39.07 . 1 532 69 . ATOM C CD LYS A 69 . 25.709 69.050 30.241 1.00 44.83 . 1 533 69 . ATOM C CE LYS A 69 . 25.983 67.706 30.931 1.00 47.25 . 1 534 69 . ATOM N NZ LYS A 69 . 25.926 66.528 30.007 1.00 53.80 . 1 535 70 . ATOM N N ALA A 70 . 24.613 74.738 30.347 1.00 14.55 . 1 536 70 . ATOM C CA ALA A 70 . 24.891 76.056 29.755 1.00 15.08 . 1 537 70 . ATOM C C ALA A 70 . 25.238 77.059 30.850 1.00 16.26 . 1 538 70 . ATOM O O ALA A 70 . 26.163 77.857 30.688 1.00 20.36 . 1 539 70 . ATOM C CB ALA A 70 . 23.705 76.553 28.917 1.00 15.52 . 1 540 71 . ATOM N N VAL A 71 . 24.514 76.990 31.967 1.00 12.59 . 1 541 71 . ATOM C CA VAL A 71 . 24.752 77.865 33.104 1.00 16.00 . 1 542 71 . ATOM C C VAL A 71 . 26.118 77.568 33.720 1.00 19.08 . 1 543 71 . ATOM O O VAL A 71 . 26.906 78.473 33.991 1.00 22.93 . 1 544 71 . ATOM C CB VAL A 71 . 23.654 77.692 34.174 1.00 16.70 . 1 545 71 . ATOM C CG1 VAL A 71 . 23.995 78.481 35.416 1.00 12.12 . 1 546 71 . ATOM C CG2 VAL A 71 . 22.319 78.153 33.627 1.00 17.09 . 1 547 72 . ATOM N N ALA A 72 . 26.418 76.293 33.895 1.00 20.47 . 1 548 72 . ATOM C CA ALA A 72 . 27.697 75.906 34.471 1.00 19.15 . 1 549 72 . ATOM C C ALA A 72 . 28.855 76.300 33.572 1.00 14.53 . 1 550 72 . ATOM O O ALA A 72 . 29.869 76.785 34.048 1.00 12.19 . 1 551 72 . ATOM C CB ALA A 72 . 27.731 74.400 34.764 1.00 18.51 . 1 552 73 . ATOM N N GLU A 73 . 28.698 76.132 32.265 1.00 19.58 . 1 553 73 . ATOM C CA GLU A 73 . 29.776 76.474 31.347 1.00 25.09 . 1 554 73 . ATOM C C GLU A 73 . 30.048 77.964 31.275 1.00 27.16 . 1 555 73 . ATOM O O GLU A 73 . 31.212 78.385 31.257 1.00 26.92 . 1 556 73 . ATOM C CB GLU A 73 . 29.516 75.914 29.945 1.00 26.87 . 1 557 73 . ATOM C CG GLU A 73 . 30.703 76.075 28.978 1.00 34.83 . 1 558 73 . ATOM C CD GLU A 73 . 32.063 75.617 29.564 1.00 42.04 . 1 559 73 . ATOM O OE1 GLU A 73 . 32.141 74.563 30.253 1.00 43.23 . 1 560 73 . ATOM O OE2 GLU A 73 . 33.068 76.324 29.322 1.00 45.71 . 1 561 74 . ATOM N N ALA A 74 . 28.977 78.758 31.250 1.00 27.52 . 1 562 74 . ATOM C CA ALA A 74 . 29.098 80.209 31.166 1.00 22.09 . 1 563 74 . ATOM C C ALA A 74 . 29.817 80.721 32.399 1.00 22.65 . 1 564 74 . ATOM O O ALA A 74 . 30.691 81.586 32.322 1.00 21.22 . 1 565 74 . ATOM C CB ALA A 74 . 27.738 80.840 31.043 1.00 20.29 . 1 566 75 . ATOM N N ASN A 75 . 29.463 80.156 33.543 1.00 23.66 . 1 567 75 . ATOM C CA ASN A 75 . 30.085 80.541 34.800 1.00 22.95 . 1 568 75 . ATOM C C ASN A 75 . 31.558 80.126 34.846 1.00 25.23 . 1 569 75 . ATOM O O ASN A 75 . 32.354 80.721 35.571 1.00 25.97 . 1 570 75 . ATOM C CB ASN A 75 . 29.308 79.953 35.981 1.00 20.95 . 1 571 75 . ATOM C CG ASN A 75 . 28.122 80.825 36.391 1.00 26.26 . 1 572 75 . ATOM O OD1 ASN A 75 . 28.289 82.001 36.729 1.00 24.33 . 1 573 75 . ATOM N ND2 ASN A 75 . 26.926 80.249 36.380 1.00 27.87 . 1 574 76 . ATOM N N GLU A 76 . 31.920 79.105 34.073 1.00 24.58 . 1 575 76 . ATOM C CA GLU A 76 . 33.304 78.659 34.016 1.00 24.64 . 1 576 76 . ATOM C C GLU A 76 . 34.100 79.741 33.318 1.00 22.94 . 1 577 76 . ATOM O O GLU A 76 . 35.159 80.156 33.781 1.00 22.21 . 1 578 76 . ATOM C CB GLU A 76 . 33.434 77.358 33.226 1.00 28.59 . 1 579 76 . ATOM C CG GLU A 76 . 33.421 76.105 34.077 1.00 38.97 . 1 580 76 . ATOM C CD GLU A 76 . 34.474 76.123 35.201 1.00 50.54 . 1 581 76 . ATOM O OE1 GLU A 76 . 35.503 76.853 35.101 1.00 48.50 . 1 582 76 . ATOM O OE2 GLU A 76 . 34.261 75.388 36.197 1.00 54.28 . 1 583 77 . ATOM N N LYS A 77 . 33.563 80.204 32.199 1.00 18.01 . 1 584 77 . ATOM C CA LYS A 77 . 34.206 81.244 31.443 1.00 16.77 . 1 585 77 . ATOM C C LYS A 77 . 34.283 82.528 32.274 1.00 19.92 . 1 586 77 . ATOM O O LYS A 77 . 35.312 83.199 32.283 1.00 21.51 . 1 587 77 . ATOM C CB LYS A 77 . 33.452 81.498 30.136 1.00 16.55 . 1 588 77 . ATOM C CG LYS A 77 . 33.254 80.274 29.274 1.00 16.31 . 1 589 77 . ATOM C CD LYS A 77 . 33.176 80.658 27.791 1.00 24.27 . 1 590 77 . ATOM C CE LYS A 77 . 32.570 79.537 26.940 1.00 28.61 . 1 591 77 . ATOM N NZ LYS A 77 . 31.136 79.325 27.298 1.00 37.67 . 1 592 78 . ATOM N N LEU A 78 . 33.192 82.872 32.955 1.00 21.59 . 1 593 78 . ATOM C CA LEU A 78 . 33.154 84.064 33.787 1.00 18.15 . 1 594 78 . ATOM C C LEU A 78 . 34.211 83.986 34.879 1.00 21.00 . 1 595 78 . ATOM O O LEU A 78 . 34.937 84.954 35.126 1.00 21.35 . 1 596 78 . ATOM C CB LEU A 78 . 31.787 84.229 34.442 1.00 16.80 . 1 597 78 . ATOM C CG LEU A 78 . 31.752 85.367 35.475 1.00 13.40 . 1 598 78 . ATOM C CD1 LEU A 78 . 31.998 86.698 34.770 1.00 12.09 . 1 599 78 . ATOM C CD2 LEU A 78 . 30.429 85.403 36.202 1.00 12.94 . 1 600 79 . ATOM N N ALA A 79 . 34.296 82.834 35.531 1.00 16.78 . 1 601 79 . ATOM C CA ALA A 79 . 35.272 82.660 36.595 1.00 16.24 . 1 602 79 . ATOM C C ALA A 79 . 36.690 82.930 36.096 1.00 13.09 . 1 603 79 . ATOM O O ALA A 79 . 37.488 83.584 36.762 1.00 9.76 . 1 604 79 . ATOM C CB ALA A 79 . 35.170 81.271 37.180 1.00 12.02 . 1 605 80 . ATOM N N ALA A 80 . 36.986 82.436 34.904 1.00 14.04 . 1 606 80 . ATOM C CA ALA A 80 . 38.299 82.630 34.306 1.00 16.81 . 1 607 80 . ATOM C C ALA A 80 . 38.562 84.117 34.010 1.00 15.78 . 1 608 80 . ATOM O O ALA A 80 . 39.596 84.663 34.382 1.00 25.11 . 1 609 80 . ATOM C CB ALA A 80 . 38.419 81.793 33.036 1.00 6.51 . 1 610 81 . ATOM N N ALA A 81 . 37.604 84.772 33.376 1.00 13.83 . 1 611 81 . ATOM C CA ALA A 81 . 37.716 86.188 33.046 1.00 17.62 . 1 612 81 . ATOM C C ALA A 81 . 37.937 87.032 34.290 1.00 19.85 . 1 613 81 . ATOM O O ALA A 81 . 38.780 87.922 34.295 1.00 20.52 . 1 614 81 . ATOM C CB ALA A 81 . 36.459 86.650 32.328 1.00 15.10 . 1 615 82 . ATOM N N VAL A 82 . 37.162 86.748 35.335 1.00 23.81 . 1 616 82 . ATOM C CA VAL A 82 . 37.244 87.463 36.608 1.00 22.15 . 1 617 82 . ATOM C C VAL A 82 . 38.561 87.202 37.321 1.00 21.15 . 1 618 82 . ATOM O O VAL A 82 . 39.115 88.096 37.942 1.00 23.30 . 1 619 82 . ATOM C CB VAL A 82 . 36.080 87.054 37.544 1.00 17.72 . 1 620 82 . ATOM C CG1 VAL A 82 . 36.287 87.622 38.921 1.00 9.60 . 1 621 82 . ATOM C CG2 VAL A 82 . 34.746 87.523 36.963 1.00 17.29 . 1 622 83 . ATOM N N ASP A 83 . 39.046 85.965 37.228 1.00 27.88 . 1 623 83 . ATOM C CA ASP A 83 . 40.293 85.545 37.871 1.00 29.59 . 1 624 83 . ATOM C C ASP A 83 . 41.451 86.318 37.302 1.00 26.41 . 1 625 83 . ATOM O O ASP A 83 . 42.295 86.811 38.038 1.00 31.18 . 1 626 83 . ATOM C CB ASP A 83 . 40.512 84.044 37.661 1.00 31.24 . 1 627 83 . ATOM C CG ASP A 83 . 41.861 83.535 38.217 1.00 33.74 . 1 628 83 . ATOM O OD1 ASP A 83 . 42.491 84.173 39.096 1.00 24.97 . 1 629 83 . ATOM O OD2 ASP A 83 . 42.282 82.448 37.772 1.00 32.82 . 1 630 84 . ATOM N N GLN A 84 . 41.474 86.440 35.987 1.00 26.02 . 1 631 84 . ATOM C CA GLN A 84 . 42.540 87.177 35.336 1.00 34.98 . 1 632 84 . ATOM C C GLN A 84 . 42.535 88.667 35.700 1.00 30.54 . 1 633 84 . ATOM O O GLN A 84 . 43.596 89.237 35.925 1.00 34.87 . 1 634 84 . ATOM C CB GLN A 84 . 42.505 86.999 33.816 1.00 43.38 . 1 635 84 . ATOM C CG GLN A 84 . 43.827 87.408 33.158 1.00 61.72 . 1 636 84 . ATOM C CD GLN A 84 . 43.699 87.710 31.666 1.00 70.33 . 1 637 84 . ATOM O OE1 GLN A 84 . 44.367 88.621 31.138 1.00 71.29 . 1 638 84 . ATOM N NE2 GLN A 84 . 42.842 86.947 30.975 1.00 70.46 . 1 639 85 . ATOM N N VAL A 85 . 41.353 89.282 35.785 1.00 23.64 . 1 640 85 . ATOM C CA VAL A 85 . 41.223 90.705 36.142 1.00 21.94 . 1 641 85 . ATOM C C VAL A 85 . 41.830 90.950 37.528 1.00 23.65 . 1 642 85 . ATOM O O VAL A 85 . 42.600 91.904 37.756 1.00 20.80 . 1 643 85 . ATOM C CB VAL A 85 . 39.725 91.151 36.135 1.00 17.52 . 1 644 85 . ATOM C CG1 VAL A 85 . 39.537 92.477 36.846 1.00 9.13 . 1 645 85 . ATOM C CG2 VAL A 85 . 39.222 91.270 34.708 1.00 16.05 . 1 646 86 . ATOM N N VAL A 86 . 41.484 90.070 38.452 1.00 18.90 . 1 647 86 . ATOM C CA VAL A 86 . 41.990 90.196 39.791 1.00 21.00 . 1 648 86 . ATOM C C VAL A 86 . 43.502 90.048 39.747 1.00 26.33 . 1 649 86 . ATOM O O VAL A 86 . 44.228 90.839 40.361 1.00 24.62 . 1 650 86 . ATOM C CB VAL A 86 . 41.385 89.147 40.690 1.00 14.50 . 1 651 86 . ATOM C CG1 VAL A 86 . 41.976 89.258 42.075 1.00 12.81 . 1 652 86 . ATOM C CG2 VAL A 86 . 39.874 89.301 40.706 1.00 13.11 . 1 653 87 . ATOM N N GLN A 87 . 43.980 89.072 38.977 1.00 27.61 . 1 654 87 . ATOM C CA GLN A 87 . 45.418 88.847 38.871 1.00 27.23 . 1 655 87 . ATOM C C GLN A 87 . 46.121 90.078 38.320 1.00 26.43 . 1 656 87 . ATOM O O GLN A 87 . 47.249 90.384 38.716 1.00 33.37 . 1 657 87 . ATOM C CB GLN A 87 . 45.721 87.651 37.984 1.00 27.24 . 1 658 87 . ATOM C CG GLN A 87 . 45.561 86.318 38.648 1.00 33.75 . 1 659 87 . ATOM C CD GLN A 87 . 45.633 85.167 37.648 1.00 42.07 . 1 660 87 . ATOM O OE1 GLN A 87 . 45.914 85.364 36.457 1.00 46.70 . 1 661 87 . ATOM N NE2 GLN A 87 . 45.355 83.957 38.124 1.00 43.90 . 1 662 88 . ATOM N N ARG A 88 . 45.452 90.797 37.421 1.00 20.91 . 1 663 88 . ATOM C CA ARG A 88 . 46.034 92.007 36.832 1.00 16.50 . 1 664 88 . ATOM C C ARG A 88 . 45.976 93.211 37.779 1.00 16.84 . 1 665 88 . ATOM O O ARG A 88 . 46.323 94.324 37.389 1.00 18.65 . 1 666 88 . ATOM C CB ARG A 88 . 45.327 92.375 35.532 1.00 17.44 . 1 667 88 . ATOM C CG ARG A 88 . 45.445 91.341 34.457 1.00 19.66 . 1 668 88 . ATOM C CD ARG A 88 . 45.341 91.996 33.105 1.00 23.71 . 1 669 88 . ATOM N NE ARG A 88 . 43.978 92.343 32.730 1.00 24.61 . 1 670 88 . ATOM C CZ ARG A 88 . 43.616 93.529 32.263 1.00 22.35 . 1 671 88 . ATOM N NH1 ARG A 88 . 44.515 94.486 32.133 1.00 22.28 . 1 672 88 . ATOM N NH2 ARG A 88 . 42.364 93.740 31.873 1.00 27.32 . 1 673 89 . ATOM N N GLY A 89 . 45.495 93.000 39.002 1.00 19.11 . 1 674 89 . ATOM C CA GLY A 89 . 45.409 94.082 39.969 1.00 18.77 . 1 675 89 . ATOM C C GLY A 89 . 44.231 95.022 39.761 1.00 25.24 . 1 676 89 . ATOM O O GLY A 89 . 44.221 96.146 40.283 1.00 27.49 . 1 677 90 . ATOM N N ARG A 90 . 43.232 94.577 39.002 1.00 23.78 . 1 678 90 . ATOM C CA ARG A 90 . 42.077 95.419 38.756 1.00 25.27 . 1 679 90 . ATOM C C ARG A 90 . 40.850 94.926 39.526 1.00 29.21 . 1 680 90 . ATOM O O ARG A 90 . 40.832 93.798 40.060 1.00 28.83 . 1 681 90 . ATOM C CB ARG A 90 . 41.794 95.483 37.262 1.00 26.52 . 1 682 90 . ATOM C CG ARG A 90 . 42.960 96.012 36.449 1.00 22.55 . 1 683 90 . ATOM C CD ARG A 90 . 42.672 96.006 34.951 1.00 21.18 . 1 684 90 . ATOM N NE ARG A 90 . 41.716 97.034 34.538 1.00 25.70 . 1 685 90 . ATOM C CZ ARG A 90 . 42.049 98.252 34.131 1.00 31.53 . 1 686 90 . ATOM N NH1 ARG A 90 . 43.319 98.607 34.082 1.00 34.92 . 1 687 90 . ATOM N NH2 ARG A 90 . 41.113 99.115 33.765 1.00 38.64 . 1 688 91 . ATOM N N PHE A 91 . 39.862 95.817 39.628 1.00 25.47 . 1 689 91 . ATOM C CA PHE A 91 . 38.604 95.564 40.320 1.00 22.62 . 1 690 91 . ATOM C C PHE A 91 . 37.634 94.999 39.302 1.00 23.12 . 1 691 91 . ATOM O O PHE A 91 . 37.419 95.604 38.247 1.00 28.35 . 1 692 91 . ATOM C CB PHE A 91 . 38.037 96.878 40.889 1.00 19.79 . 1 693 91 . ATOM C CG PHE A 91 . 36.687 96.730 41.579 1.00 20.69 . 1 694 91 . ATOM C CD1 PHE A 91 . 35.518 96.489 40.841 1.00 17.79 . 1 695 91 . ATOM C CD2 PHE A 91 . 36.582 96.874 42.969 1.00 17.01 . 1 696 91 . ATOM C CE1 PHE A 91 . 34.274 96.398 41.471 1.00 20.92 . 1 697 91 . ATOM C CE2 PHE A 91 . 35.332 96.784 43.610 1.00 20.04 . 1 698 91 . ATOM C CZ PHE A 91 . 34.183 96.547 42.860 1.00 21.24 . 1 699 92 . ATOM N N PRO A 92 . 37.065 93.813 39.580 1.00 19.55 . 1 700 92 . ATOM C CA PRO A 92 . 36.117 93.220 38.637 1.00 14.80 . 1 701 92 . ATOM C C PRO A 92 . 34.705 93.721 38.894 1.00 18.91 . 1 702 92 . ATOM O O PRO A 92 . 34.193 93.615 40.014 1.00 24.99 . 1 703 92 . ATOM C CB PRO A 92 . 36.242 91.739 38.934 1.00 17.00 . 1 704 92 . ATOM C CG PRO A 92 . 36.472 91.726 40.407 1.00 19.42 . 1 705 92 . ATOM C CD PRO A 92 . 37.443 92.852 40.633 1.00 16.31 . 1 706 93 . ATOM N N LEU A 93 . 34.126 94.365 37.887 1.00 14.98 . 1 707 93 . ATOM C CA LEU A 93 . 32.761 94.874 37.973 1.00 14.40 . 1 708 93 . ATOM C C LEU A 93 . 31.986 94.078 36.946 1.00 13.78 . 1 709 93 . ATOM O O LEU A 93 . 32.136 94.306 35.750 1.00 16.34 . 1 710 93 . ATOM C CB LEU A 93 . 32.706 96.364 37.632 1.00 13.59 . 1 711 93 . ATOM C CG LEU A 93 . 31.347 97.069 37.623 1.00 6.20 . 1 712 93 . ATOM C CD1 LEU A 93 . 30.690 96.896 38.945 1.00 5.12 . 1 713 93 . ATOM C CD2 LEU A 93 . 31.519 98.567 37.309 1.00 10.75 . 1 714 94 . ATOM N N VAL A 94 . 31.216 93.103 37.420 1.00 15.99 . 1 715 94 . ATOM C CA VAL A 94 . 30.427 92.231 36.552 1.00 18.29 . 1 716 94 . ATOM C C VAL A 94 . 28.986 92.745 36.376 1.00 21.40 . 1 717 94 . ATOM O O VAL A 94 . 28.313 93.061 37.357 1.00 27.91 . 1 718 94 . ATOM C CB VAL A 94 . 30.422 90.771 37.115 1.00 12.81 . 1 719 94 . ATOM C CG1 VAL A 94 . 29.746 89.837 36.160 1.00 7.84 . 1 720 94 . ATOM C CG2 VAL A 94 . 31.849 90.287 37.392 1.00 16.94 . 1 721 95 . ATOM N N LEU A 95 . 28.519 92.837 35.131 1.00 17.37 . 1 722 95 . ATOM C CA LEU A 95 . 27.165 93.316 34.855 1.00 18.07 . 1 723 95 . ATOM C C LEU A 95 . 26.330 92.196 34.256 1.00 21.08 . 1 724 95 . ATOM O O LEU A 95 . 26.665 91.684 33.196 1.00 26.22 . 1 725 95 . ATOM C CB LEU A 95 . 27.200 94.492 33.870 1.00 18.97 . 1 726 95 . ATOM C CG LEU A 95 . 28.158 95.667 34.118 1.00 16.74 . 1 727 95 . ATOM C CD1 LEU A 95 . 27.925 96.722 33.035 1.00 14.60 . 1 728 95 . ATOM C CD2 LEU A 95 . 27.968 96.262 35.515 1.00 12.49 . 1 729 96 . ATOM N N GLY A 96 . 25.220 91.853 34.906 1.00 22.08 . 1 730 96 . ATOM C CA GLY A 96 . 24.364 90.776 34.423 1.00 18.38 . 1 731 96 . ATOM C C GLY A 96 . 23.121 91.242 33.680 1.00 19.00 . 1 732 96 . ATOM O O GLY A 96 . 22.917 92.442 33.538 1.00 16.43 . 1 733 97 . ATOM N N GLY A 97 . 22.236 90.321 33.288 1.00 20.40 . 1 734 97 . ATOM C CA GLY A 97 . 22.415 88.897 33.548 1.00 21.15 . 1 735 97 . ATOM C C GLY A 97 . 21.691 88.487 34.825 1.00 20.09 . 1 736 97 . ATOM O O GLY A 97 . 21.627 89.261 35.773 1.00 18.48 . 1 737 98 . ATOM N N ASP A 98 . 21.118 87.290 34.873 1.00 18.64 . 1 738 98 . ATOM C CA ASP A 98 . 20.428 86.898 36.093 1.00 15.06 . 1 739 98 . ATOM C C ASP A 98 . 21.439 86.558 37.192 1.00 16.65 . 1 740 98 . ATOM O O ASP A 98 . 22.636 86.454 36.926 1.00 12.07 . 1 741 98 . ATOM C CB ASP A 98 . 19.416 85.778 35.845 1.00 18.51 . 1 742 98 . ATOM C CG ASP A 98 . 20.047 84.511 35.349 1.00 23.55 . 1 743 98 . ATOM O OD1 ASP A 98 . 20.783 83.864 36.117 1.00 22.68 . 1 744 98 . ATOM O OD2 ASP A 98 . 19.770 84.135 34.197 1.00 27.71 . 1 745 99 . ATOM N N HIS A 99 . 20.957 86.361 38.415 1.00 15.03 . 1 746 99 . ATOM C CA HIS A 99 . 21.830 86.103 39.549 1.00 16.77 . 1 747 99 . ATOM C C HIS A 99 . 22.687 84.834 39.541 1.00 20.78 . 1 748 99 . ATOM O O HIS A 99 . 23.610 84.708 40.349 1.00 26.42 . 1 749 99 . ATOM C CB HIS A 99 . 21.037 86.195 40.855 1.00 13.38 . 1 750 99 . ATOM C CG HIS A 99 . 21.750 86.954 41.931 1.00 11.54 . 1 751 99 . ATOM N ND1 HIS A 99 . 21.090 87.606 42.951 1.00 12.54 . 1 752 99 . ATOM C CD2 HIS A 99 . 23.069 87.186 42.127 1.00 6.68 . 1 753 99 . ATOM C CE1 HIS A 99 . 21.975 88.209 43.724 1.00 16.34 . 1 754 99 . ATOM N NE2 HIS A 99 . 23.181 87.969 43.246 1.00 8.59 . 1 755 100 . ATOM N N SER A 100 . 22.421 83.903 38.634 1.00 13.01 . 1 756 100 . ATOM C CA SER A 100 . 23.212 82.684 38.601 1.00 13.79 . 1 757 100 . ATOM C C SER A 100 . 24.668 82.959 38.244 1.00 14.32 . 1 758 100 . ATOM O O SER A 100 . 25.524 82.092 38.407 1.00 21.49 . 1 759 100 . ATOM C CB SER A 100 . 22.614 81.658 37.622 1.00 13.72 . 1 760 100 . ATOM O OG SER A 100 . 22.855 82.020 36.272 1.00 14.05 . 1 761 101 . ATOM N N ILE A 101 . 24.946 84.156 37.740 1.00 16.21 . 1 762 101 . ATOM C CA ILE A 101 . 26.311 84.518 37.367 1.00 16.61 . 1 763 101 . ATOM C C ILE A 101 . 27.167 84.759 38.587 1.00 15.60 . 1 764 101 . ATOM O O ILE A 101 . 28.378 84.774 38.487 1.00 17.95 . 1 765 101 . ATOM C CB ILE A 101 . 26.394 85.747 36.410 1.00 6.96 . 1 766 101 . ATOM C CG1 ILE A 101 . 26.009 87.041 37.127 1.00 9.72 . 1 767 101 . ATOM C CG2 ILE A 101 . 25.552 85.497 35.167 1.00 5.10 . 1 768 101 . ATOM C CD1 ILE A 101 . 26.367 88.345 36.342 1.00 7.94 . 1 769 102 . ATOM N N ALA A 102 . 26.537 84.937 39.738 1.00 16.66 . 1 770 102 . ATOM C CA ALA A 102 . 27.276 85.150 40.967 1.00 18.39 . 1 771 102 . ATOM C C ALA A 102 . 28.177 83.946 41.192 1.00 18.32 . 1 772 102 . ATOM O O ALA A 102 . 29.248 84.058 41.783 1.00 18.07 . 1 773 102 . ATOM C CB ALA A 102 . 26.325 85.328 42.136 1.00 14.71 . 1 774 103 . ATOM N N ILE A 103 . 27.742 82.794 40.696 1.00 19.03 . 1 775 103 . ATOM C CA ILE A 103 . 28.532 81.563 40.829 1.00 22.79 . 1 776 103 . ATOM C C ILE A 103 . 29.933 81.725 40.173 1.00 20.85 . 1 777 103 . ATOM O O ILE A 103 . 30.961 81.403 40.785 1.00 18.85 . 1 778 103 . ATOM C CB ILE A 103 . 27.760 80.349 40.240 1.00 16.76 . 1 779 103 . ATOM C CG1 ILE A 103 . 26.487 80.122 41.055 1.00 17.88 . 1 780 103 . ATOM C CG2 ILE A 103 . 28.626 79.100 40.254 1.00 13.79 . 1 781 103 . ATOM C CD1 ILE A 103 . 25.591 79.014 40.548 1.00 23.07 . 1 782 104 . ATOM N N GLY A 104 . 29.967 82.279 38.963 1.00 17.92 . 1 783 104 . ATOM C CA GLY A 104 . 31.226 82.495 38.277 1.00 19.11 . 1 784 104 . ATOM C C GLY A 104 . 32.046 83.648 38.850 1.00 23.33 . 1 785 104 . ATOM O O GLY A 104 . 33.267 83.551 38.946 1.00 23.98 . 1 786 105 . ATOM N N THR A 105 . 31.386 84.740 39.233 1.00 19.54 . 1 787 105 . ATOM C CA THR A 105 . 32.081 85.900 39.791 1.00 17.90 . 1 788 105 . ATOM C C THR A 105 . 32.821 85.514 41.066 1.00 22.48 . 1 789 105 . ATOM O O THR A 105 . 34.017 85.766 41.186 1.00 23.88 . 1 790 105 . ATOM C CB THR A 105 . 31.115 87.076 40.112 1.00 14.65 . 1 791 105 . ATOM O OG1 THR A 105 . 30.337 87.402 38.954 1.00 15.86 . 1 792 105 . ATOM C CG2 THR A 105 . 31.895 88.312 40.522 1.00 13.97 . 1 793 106 . ATOM N N LEU A 106 . 32.112 84.896 42.011 1.00 23.16 . 1 794 106 . ATOM C CA LEU A 106 . 32.718 84.470 43.270 1.00 21.69 . 1 795 106 . ATOM C C LEU A 106 . 33.786 83.391 43.062 1.00 23.39 . 1 796 106 . ATOM O O LEU A 106 . 34.740 83.307 43.833 1.00 25.10 . 1 797 106 . ATOM C CB LEU A 106 . 31.646 83.983 44.263 1.00 20.21 . 1 798 106 . ATOM C CG LEU A 106 . 30.738 85.053 44.903 1.00 18.28 . 1 799 106 . ATOM C CD1 LEU A 106 . 29.596 84.391 45.665 1.00 8.83 . 1 800 106 . ATOM C CD2 LEU A 106 . 31.529 85.972 45.822 1.00 14.96 . 1 801 107 . ATOM N N ALA A 107 . 33.641 82.590 42.007 1.00 22.90 . 1 802 107 . ATOM C CA ALA A 107 . 34.598 81.527 41.716 1.00 21.02 . 1 803 107 . ATOM C C ALA A 107 . 35.933 82.084 41.266 1.00 22.04 . 1 804 107 . ATOM O O ALA A 107 . 36.969 81.442 41.440 1.00 26.22 . 1 805 107 . ATOM C CB ALA A 107 . 34.055 80.604 40.659 1.00 15.98 . 1 806 108 . ATOM N N GLY A 108 . 35.904 83.273 40.670 1.00 18.27 . 1 807 108 . ATOM C CA GLY A 108 . 37.131 83.891 40.197 1.00 16.61 . 1 808 108 . ATOM C C GLY A 108 . 37.774 84.819 41.201 1.00 18.40 . 1 809 108 . ATOM O O GLY A 108 . 38.962 85.086 41.125 1.00 23.46 . 1 810 109 . ATOM N N VAL A 109 . 36.994 85.273 42.172 1.00 22.53 . 1 811 109 . ATOM C CA VAL A 109 . 37.469 86.204 43.186 1.00 22.97 . 1 812 109 . ATOM C C VAL A 109 . 37.928 85.546 44.470 1.00 21.10 . 1 813 109 . ATOM O O VAL A 109 . 39.012 85.829 44.978 1.00 27.16 . 1 814 109 . ATOM C CB VAL A 109 . 36.356 87.214 43.540 1.00 24.05 . 1 815 109 . ATOM C CG1 VAL A 109 . 36.766 88.065 44.715 1.00 27.34 . 1 816 109 . ATOM C CG2 VAL A 109 . 36.062 88.091 42.348 1.00 24.03 . 1 817 110 . ATOM N N ALA A 110 . 37.074 84.689 45.003 1.00 17.33 . 1 818 110 . ATOM C CA ALA A 110 . 37.342 84.019 46.264 1.00 15.96 . 1 819 110 . ATOM C C ALA A 110 . 38.721 83.377 46.409 1.00 18.39 . 1 820 110 . ATOM O O ALA A 110 . 39.378 83.566 47.424 1.00 18.98 . 1 821 110 . ATOM C CB ALA A 110 . 36.250 83.031 46.566 1.00 15.65 . 1 822 111 . ATOM N N LYS A 111 . 39.175 82.641 45.401 1.00 21.01 . 1 823 111 . ATOM C CA LYS A 111 . 40.499 82.006 45.455 1.00 23.21 . 1 824 111 . ATOM C C LYS A 111 . 41.614 82.998 45.837 1.00 26.06 . 1 825 111 . ATOM O O LYS A 111 . 42.648 82.588 46.365 1.00 29.04 . 1 826 111 . ATOM C CB LYS A 111 . 40.828 81.327 44.117 1.00 20.35 . 1 827 111 . ATOM C CG LYS A 111 . 40.402 82.134 42.899 1.00 25.08 . 1 828 111 . ATOM C CD LYS A 111 . 41.562 82.381 41.954 1.00 30.41 . 1 829 111 . ATOM C CE LYS A 111 . 41.942 81.141 41.164 1.00 23.16 . 1 830 111 . ATOM N NZ LYS A 111 . 40.954 80.881 40.083 1.00 37.10 . 1 831 112 . ATOM N N HIS A 112 . 41.369 84.294 45.621 1.00 23.01 . 1 832 112 . ATOM C CA HIS A 112 . 42.331 85.349 45.937 1.00 21.02 . 1 833 112 . ATOM C C HIS A 112 . 42.241 85.941 47.362 1.00 20.33 . 1 834 112 . ATOM O O HIS A 112 . 42.945 86.898 47.686 1.00 17.78 . 1 835 112 . ATOM C CB HIS A 112 . 42.177 86.491 44.933 1.00 22.66 . 1 836 112 . ATOM C CG HIS A 112 . 42.374 86.083 43.509 1.00 29.93 . 1 837 112 . ATOM N ND1 HIS A 112 . 43.621 85.976 42.923 1.00 31.19 . 1 838 112 . ATOM C CD2 HIS A 112 . 41.478 85.778 42.544 1.00 32.02 . 1 839 112 . ATOM C CE1 HIS A 112 . 43.482 85.623 41.659 1.00 32.05 . 1 840 112 . ATOM N NE2 HIS A 112 . 42.192 85.497 41.403 1.00 33.38 . 1 841 113 . ATOM N N TYR A 113 . 41.378 85.393 48.206 1.00 19.20 . 1 842 113 . ATOM C CA TYR A 113 . 41.215 85.920 49.559 1.00 22.97 . 1 843 113 . ATOM C C TYR A 113 . 41.214 84.825 50.625 1.00 24.07 . 1 844 113 . ATOM O O TYR A 113 . 40.718 83.724 50.393 1.00 26.95 . 1 845 113 . ATOM C CB TYR A 113 . 39.913 86.735 49.658 1.00 17.33 . 1 846 113 . ATOM C CG TYR A 113 . 39.919 87.979 48.814 1.00 17.35 . 1 847 113 . ATOM C CD1 TYR A 113 . 39.643 87.925 47.446 1.00 18.32 . 1 848 113 . ATOM C CD2 TYR A 113 . 40.223 89.213 49.373 1.00 13.55 . 1 849 113 . ATOM C CE1 TYR A 113 . 39.678 89.075 46.661 1.00 13.91 . 1 850 113 . ATOM C CE2 TYR A 113 . 40.256 90.359 48.598 1.00 11.35 . 1 851 113 . ATOM C CZ TYR A 113 . 39.988 90.284 47.253 1.00 12.48 . 1 852 113 . ATOM O OH TYR A 113 . 40.056 91.427 46.500 1.00 19.93 . 1 853 114 . ATOM N N GLU A 114 . 41.790 85.131 51.786 1.00 23.27 . 1 854 114 . ATOM C CA GLU A 114 . 41.827 84.190 52.902 1.00 21.81 . 1 855 114 . ATOM C C GLU A 114 . 40.424 84.013 53.436 1.00 20.74 . 1 856 114 . ATOM O O GLU A 114 . 40.019 82.900 53.769 1.00 26.64 . 1 857 114 . ATOM C CB GLU A 114 . 42.709 84.710 54.055 1.00 30.33 . 1 858 114 . ATOM C CG GLU A 114 . 44.212 84.877 53.750 1.00 42.50 . 1 859 114 . ATOM C CD GLU A 114 . 44.930 83.564 53.397 1.00 42.01 . 1 860 114 . ATOM O OE1 GLU A 114 . 44.344 82.463 53.563 1.00 43.97 . 1 861 114 . ATOM O OE2 GLU A 114 . 46.098 83.642 52.953 1.00 42.06 . 1 862 115 . ATOM N N ARG A 115 . 39.700 85.127 53.535 1.00 21.03 . 1 863 115 . ATOM C CA ARG A 115 . 38.340 85.148 54.055 1.00 20.50 . 1 864 115 . ATOM C C ARG A 115 . 37.512 86.189 53.350 1.00 22.44 . 1 865 115 . ATOM O O ARG A 115 . 37.372 87.299 53.856 1.00 29.27 . 1 866 115 . ATOM C CB ARG A 115 . 38.345 85.490 55.539 1.00 25.19 . 1 867 115 . ATOM C CG ARG A 115 . 39.212 84.580 56.376 1.00 34.11 . 1 868 115 . ATOM C CD ARG A 115 . 39.389 85.152 57.771 1.00 41.51 . 1 869 115 . ATOM N NE ARG A 115 . 39.945 86.496 57.718 1.00 42.10 . 1 870 115 . ATOM C CZ ARG A 115 . 41.183 86.770 57.329 1.00 47.29 . 1 871 115 . ATOM N NH1 ARG A 115 . 42.004 85.792 56.953 1.00 45.42 . 1 872 115 . ATOM N NH2 ARG A 115 . 41.605 88.029 57.339 1.00 54.75 . 1 873 116 . ATOM N N LEU A 116 . 36.973 85.838 52.183 1.00 21.94 . 1 874 116 . ATOM C CA LEU A 116 . 36.131 86.755 51.414 1.00 18.96 . 1 875 116 . ATOM C C LEU A 116 . 34.715 86.835 51.966 1.00 21.15 . 1 876 116 . ATOM O O LEU A 116 . 34.043 85.816 52.144 1.00 23.44 . 1 877 116 . ATOM C CB LEU A 116 . 36.066 86.340 49.946 1.00 18.94 . 1 878 116 . ATOM C CG LEU A 116 . 35.208 87.205 49.018 1.00 13.83 . 1 879 116 . ATOM C CD1 LEU A 116 . 35.900 88.546 48.796 1.00 12.12 . 1 880 116 . ATOM C CD2 LEU A 116 . 34.944 86.494 47.690 1.00 2.47 . 1 881 117 . ATOM N N GLY A 117 . 34.287 88.056 52.271 1.00 22.21 . 1 882 117 . ATOM C CA GLY A 117 . 32.949 88.278 52.770 1.00 22.31 . 1 883 117 . ATOM C C GLY A 117 . 32.036 88.617 51.612 1.00 23.10 . 1 884 117 . ATOM O O GLY A 117 . 32.497 88.968 50.523 1.00 23.14 . 1 885 118 . ATOM N N VAL A 118 . 30.731 88.500 51.833 1.00 19.54 . 1 886 118 . ATOM C CA VAL A 118 . 29.761 88.809 50.790 1.00 16.12 . 1 887 118 . ATOM C C VAL A 118 . 28.566 89.580 51.338 1.00 18.06 . 1 888 118 . ATOM O O VAL A 118 . 28.060 89.288 52.422 1.00 19.47 . 1 889 118 . ATOM C CB VAL A 118 . 29.233 87.516 50.075 1.00 15.15 . 1 890 118 . ATOM C CG1 VAL A 118 . 28.214 87.874 49.003 1.00 12.50 . 1 891 118 . ATOM C CG2 VAL A 118 . 30.376 86.761 49.420 1.00 15.06 . 1 892 119 . ATOM N N ILE A 119 . 28.186 90.628 50.620 1.00 18.77 . 1 893 119 . ATOM C CA ILE A 119 . 27.004 91.415 50.965 1.00 18.86 . 1 894 119 . ATOM C C ILE A 119 . 26.032 91.065 49.841 1.00 18.40 . 1 895 119 . ATOM O O ILE A 119 . 26.297 91.357 48.666 1.00 20.31 . 1 896 119 . ATOM C CB ILE A 119 . 27.267 92.946 50.954 1.00 16.20 . 1 897 119 . ATOM C CG1 ILE A 119 . 28.144 93.330 52.137 1.00 16.70 . 1 898 119 . ATOM C CG2 ILE A 119 . 25.951 93.708 51.018 1.00 7.54 . 1 899 119 . ATOM C CD1 ILE A 119 . 28.546 94.770 52.140 1.00 23.21 . 1 900 120 . ATOM N N TRP A 120 . 24.972 90.339 50.189 1.00 14.34 . 1 901 120 . ATOM C CA TRP A 120 . 23.964 89.934 49.214 1.00 10.61 . 1 902 120 . ATOM C C TRP A 120 . 22.747 90.853 49.362 1.00 12.46 . 1 903 120 . ATOM O O TRP A 120 . 21.927 90.662 50.262 1.00 16.99 . 1 904 120 . ATOM C CB TRP A 120 . 23.579 88.481 49.462 1.00 8.50 . 1 905 120 . ATOM C CG TRP A 120 . 23.039 87.755 48.269 1.00 6.94 . 1 906 120 . ATOM C CD1 TRP A 120 . 21.732 87.619 47.916 1.00 1.19 . 1 907 120 . ATOM C CD2 TRP A 120 . 23.794 86.988 47.320 1.00 12.51 . 1 908 120 . ATOM N NE1 TRP A 120 . 21.620 86.807 46.818 1.00 5.40 . 1 909 120 . ATOM C CE2 TRP A 120 . 22.869 86.399 46.431 1.00 12.84 . 1 910 120 . ATOM C CE3 TRP A 120 . 25.165 86.730 47.142 1.00 12.08 . 1 911 120 . ATOM C CZ2 TRP A 120 . 23.268 85.556 45.381 1.00 11.36 . 1 912 120 . ATOM C CZ3 TRP A 120 . 25.561 85.890 46.095 1.00 7.26 . 1 913 120 . ATOM C CH2 TRP A 120 . 24.614 85.313 45.233 1.00 9.33 . 1 914 121 . ATOM N N TYR A 121 . 22.693 91.880 48.510 1.00 11.66 . 1 915 121 . ATOM C CA TYR A 121 . 21.634 92.901 48.478 1.00 16.08 . 1 916 121 . ATOM C C TYR A 121 . 20.567 92.296 47.568 1.00 18.43 . 1 917 121 . ATOM O O TYR A 121 . 20.739 92.261 46.349 1.00 25.49 . 1 918 121 . ATOM C CB TYR A 121 . 22.235 94.178 47.869 1.00 8.95 . 1 919 121 . ATOM C CG TYR A 121 . 21.547 95.469 48.224 1.00 11.62 . 1 920 121 . ATOM C CD1 TYR A 121 . 21.966 96.211 49.331 1.00 12.44 . 1 921 121 . ATOM C CD2 TYR A 121 . 20.524 95.993 47.417 1.00 11.52 . 1 922 121 . ATOM C CE1 TYR A 121 . 21.394 97.451 49.628 1.00 17.57 . 1 923 121 . ATOM C CE2 TYR A 121 . 19.944 97.226 47.701 1.00 14.62 . 1 924 121 . ATOM C CZ TYR A 121 . 20.387 97.953 48.811 1.00 18.67 . 1 925 121 . ATOM O OH TYR A 121 . 19.839 99.182 49.100 1.00 16.63 . 1 926 122 . ATOM N N ASP A 122 . 19.450 91.860 48.141 1.00 18.46 . 1 927 122 . ATOM C CA ASP A 122 . 18.450 91.159 47.340 1.00 13.80 . 1 928 122 . ATOM C C ASP A 122 . 17.129 91.017 48.089 1.00 10.26 . 1 929 122 . ATOM O O ASP A 122 . 17.085 91.126 49.310 1.00 9.87 . 1 930 122 . ATOM C CB ASP A 122 . 19.015 89.755 47.133 1.00 9.60 . 1 931 122 . ATOM C CG ASP A 122 . 18.566 89.099 45.867 1.00 11.09 . 1 932 122 . ATOM O OD1 ASP A 122 . 17.386 89.154 45.491 1.00 10.05 . 1 933 122 . ATOM O OD2 ASP A 122 . 19.437 88.468 45.264 1.00 12.54 . 1 934 123 . ATOM N N ALA A 123 . 16.069 90.733 47.342 1.00 7.30 . 1 935 123 . ATOM C CA ALA A 123 . 14.734 90.494 47.890 1.00 12.23 . 1 936 123 . ATOM C C ALA A 123 . 14.643 88.988 48.267 1.00 16.10 . 1 937 123 . ATOM O O ALA A 123 . 13.801 88.566 49.085 1.00 10.05 . 1 938 123 . ATOM C CB ALA A 123 . 13.674 90.828 46.821 1.00 7.69 . 1 939 124 . ATOM N N HIS A 124 . 15.539 88.203 47.661 1.00 17.73 . 1 940 124 . ATOM C CA HIS A 124 . 15.620 86.757 47.852 1.00 15.24 . 1 941 124 . ATOM C C HIS A 124 . 16.922 86.341 48.530 1.00 15.99 . 1 942 124 . ATOM O O HIS A 124 . 17.870 87.125 48.617 1.00 16.52 . 1 943 124 . ATOM C CB HIS A 124 . 15.529 86.063 46.499 1.00 14.22 . 1 944 124 . ATOM C CG HIS A 124 . 14.434 86.590 45.631 1.00 16.14 . 1 945 124 . ATOM N ND1 HIS A 124 . 14.632 87.602 44.716 1.00 16.27 . 1 946 124 . ATOM C CD2 HIS A 124 . 13.124 86.265 45.557 1.00 12.04 . 1 947 124 . ATOM C CE1 HIS A 124 . 13.489 87.875 44.116 1.00 14.17 . 1 948 124 . ATOM N NE2 HIS A 124 . 12.558 87.077 44.608 1.00 12.91 . 1 949 125 . ATOM N N GLY A 125 . 16.960 85.087 48.975 1.00 12.08 . 1 950 125 . ATOM C CA GLY A 125 . 18.127 84.550 49.643 1.00 10.51 . 1 951 125 . ATOM C C GLY A 125 . 19.069 83.840 48.707 1.00 16.08 . 1 952 125 . ATOM O O GLY A 125 . 20.263 83.775 48.962 1.00 17.59 . 1 953 126 . ATOM N N ASP A 126 . 18.527 83.313 47.621 1.00 17.46 . 1 954 126 . ATOM C CA ASP A 126 . 19.311 82.598 46.628 1.00 19.41 . 1 955 126 . ATOM C C ASP A 126 . 20.119 81.440 47.209 1.00 20.18 . 1 956 126 . ATOM O O ASP A 126 . 21.220 81.117 46.738 1.00 20.78 . 1 957 126 . ATOM C CB ASP A 126 . 20.202 83.575 45.859 1.00 17.44 . 1 958 126 . ATOM C CG ASP A 126 . 19.407 84.504 44.983 1.00 18.27 . 1 959 126 . ATOM O OD1 ASP A 126 . 18.288 84.123 44.572 1.00 12.98 . 1 960 126 . ATOM O OD2 ASP A 126 . 19.889 85.624 44.707 1.00 26.16 . 1 961 127 . ATOM N N VAL A 127 . 19.537 80.795 48.213 1.00 20.20 . 1 962 127 . ATOM C CA VAL A 127 . 20.169 79.668 48.893 1.00 19.74 . 1 963 127 . ATOM C C VAL A 127 . 19.399 78.357 48.737 1.00 21.49 . 1 964 127 . ATOM O O VAL A 127 . 19.334 77.545 49.656 1.00 21.99 . 1 965 127 . ATOM C CB VAL A 127 . 20.409 79.975 50.402 1.00 22.12 . 1 966 127 . ATOM C CG1 VAL A 127 . 21.488 81.040 50.544 1.00 17.74 . 1 967 127 . ATOM C CG2 VAL A 127 . 19.105 80.428 51.096 1.00 11.97 . 1 968 128 . ATOM N N ASN A 128 . 18.795 78.176 47.568 1.00 22.37 . 1 969 128 . ATOM C CA ASN A 128 . 18.060 76.963 47.260 1.00 17.68 . 1 970 128 . ATOM C C ASN A 128 . 18.980 75.950 46.576 1.00 19.88 . 1 971 128 . ATOM O O ASN A 128 . 20.021 76.309 46.003 1.00 16.72 . 1 972 128 . ATOM C CB ASN A 128 . 16.909 77.269 46.310 1.00 16.46 . 1 973 128 . ATOM C CG ASN A 128 . 15.603 77.441 47.017 1.00 18.17 . 1 974 128 . ATOM O OD1 ASN A 128 . 15.364 76.831 48.060 1.00 22.60 . 1 975 128 . ATOM N ND2 ASN A 128 . 14.722 78.255 46.440 1.00 13.08 . 1 976 129 . ATOM N N THR A 129 . 18.563 74.686 46.623 1.00 20.36 . 1 977 129 . ATOM C CA THR A 129 . 19.274 73.570 46.005 1.00 19.90 . 1 978 129 . ATOM C C THR A 129 . 18.268 72.871 45.101 1.00 24.57 . 1 979 129 . ATOM O O THR A 129 . 17.098 73.251 45.069 1.00 22.12 . 1 980 129 . ATOM C CB THR A 129 . 19.751 72.539 47.054 1.00 17.95 . 1 981 129 . ATOM O OG1 THR A 129 . 18.638 72.125 47.864 1.00 26.84 . 1 982 129 . ATOM C CG2 THR A 129 . 20.837 73.123 47.926 1.00 9.08 . 1 983 130 . ATOM N N ALA A 130 . 18.713 71.841 44.387 1.00 26.99 . 1 984 130 . ATOM C CA ALA A 130 . 17.818 71.099 43.510 1.00 28.33 . 1 985 130 . ATOM C C ALA A 130 . 16.716 70.502 44.359 1.00 30.27 . 1 986 130 . ATOM O O ALA A 130 . 15.585 70.367 43.897 1.00 34.49 . 1 987 130 . ATOM C CB ALA A 130 . 18.561 70.005 42.790 1.00 29.33 . 1 988 131 . ATOM N N GLU A 131 . 17.033 70.188 45.615 1.00 26.13 . 1 989 131 . ATOM C CA GLU A 131 . 16.041 69.613 46.517 1.00 28.35 . 1 990 131 . ATOM C C GLU A 131 . 15.066 70.642 47.044 1.00 28.62 . 1 991 131 . ATOM O O GLU A 131 . 13.870 70.376 47.103 1.00 31.33 . 1 992 131 . ATOM C CB GLU A 131 . 16.680 68.903 47.706 1.00 32.72 . 1 993 131 . ATOM C CG GLU A 131 . 17.322 67.582 47.375 1.00 39.94 . 1 994 131 . ATOM C CD GLU A 131 . 18.602 67.728 46.585 1.00 44.23 . 1 995 131 . ATOM O OE1 GLU A 131 . 19.316 68.744 46.782 1.00 48.67 . 1 996 131 . ATOM O OE2 GLU A 131 . 18.900 66.819 45.773 1.00 48.01 . 1 997 132 . ATOM N N THR A 132 . 15.558 71.819 47.416 1.00 24.07 . 1 998 132 . ATOM C CA THR A 132 . 14.671 72.832 47.956 1.00 21.84 . 1 999 132 . ATOM C C THR A 132 . 14.070 73.795 46.950 1.00 21.77 . 1 1000 132 . ATOM O O THR A 132 . 13.085 74.464 47.248 1.00 24.32 . 1 1001 132 . ATOM C CB THR A 132 . 15.354 73.672 49.057 1.00 21.75 . 1 1002 132 . ATOM O OG1 THR A 132 . 16.503 74.329 48.517 1.00 21.70 . 1 1003 132 . ATOM C CG2 THR A 132 . 15.762 72.808 50.216 1.00 12.03 . 1 1004 133 . ATOM N N SER A 133 . 14.643 73.870 45.761 1.00 21.99 . 1 1005 133 . ATOM C CA SER A 133 . 14.140 74.811 44.777 1.00 23.10 . 1 1006 133 . ATOM C C SER A 133 . 12.739 74.482 44.306 1.00 25.97 . 1 1007 133 . ATOM O O SER A 133 . 12.454 73.348 43.920 1.00 35.39 . 1 1008 133 . ATOM C CB SER A 133 . 15.069 74.895 43.583 1.00 25.43 . 1 1009 133 . ATOM O OG SER A 133 . 14.548 75.811 42.643 1.00 26.51 . 1 1010 134 . ATOM N N PRO A 134 . 11.835 75.469 44.351 1.00 21.39 . 1 1011 134 . ATOM C CA PRO A 134 . 10.455 75.260 43.916 1.00 16.89 . 1 1012 134 . ATOM C C PRO A 134 . 10.296 75.503 42.424 1.00 21.64 . 1 1013 134 . ATOM O O PRO A 134 . 9.253 75.177 41.855 1.00 22.43 . 1 1014 134 . ATOM C CB PRO A 134 . 9.700 76.326 44.705 1.00 12.57 . 1 1015 134 . ATOM C CG PRO A 134 . 10.653 77.454 44.703 1.00 15.42 . 1 1016 134 . ATOM C CD PRO A 134 . 11.979 76.778 45.012 1.00 19.18 . 1 1017 135 . ATOM N N SER A 135 . 11.346 76.033 41.789 1.00 22.75 . 1 1018 135 . ATOM C CA SER A 135 . 11.306 76.389 40.368 1.00 19.55 . 1 1019 135 . ATOM C C SER A 135 . 12.316 75.695 39.466 1.00 21.95 . 1 1020 135 . ATOM O O SER A 135 . 12.104 75.571 38.254 1.00 30.68 . 1 1021 135 . ATOM C CB SER A 135 . 11.541 77.880 40.246 1.00 13.67 . 1 1022 135 . ATOM O OG SER A 135 . 12.831 78.161 40.736 1.00 7.11 . 1 1023 136 . ATOM N N GLY A 136 . 13.426 75.272 40.037 1.00 18.12 . 1 1024 136 . ATOM C CA GLY A 136 . 14.439 74.629 39.232 1.00 15.73 . 1 1025 136 . ATOM C C GLY A 136 . 15.296 75.700 38.603 1.00 16.29 . 1 1026 136 . ATOM O O GLY A 136 . 16.201 75.379 37.833 1.00 19.28 . 1 1027 137 . ATOM N N ASN A 137 . 15.012 76.967 38.934 1.00 12.81 . 1 1028 137 . ATOM C CA ASN A 137 . 15.760 78.107 38.411 1.00 12.60 . 1 1029 137 . ATOM C C ASN A 137 . 17.078 78.305 39.141 1.00 14.33 . 1 1030 137 . ATOM O O ASN A 137 . 17.095 78.701 40.306 1.00 13.79 . 1 1031 137 . ATOM C CB ASN A 137 . 14.941 79.401 38.509 1.00 17.06 . 1 1032 137 . ATOM C CG ASN A 137 . 13.725 79.401 37.608 1.00 21.58 . 1 1033 137 . ATOM O OD1 ASN A 137 . 13.719 78.777 36.551 1.00 30.49 . 1 1034 137 . ATOM N ND2 ASN A 137 . 12.695 80.129 38.014 1.00 19.99 . 1 1035 138 . ATOM N N ILE A 138 . 18.179 78.106 38.425 1.00 11.58 . 1 1036 138 . ATOM C CA ILE A 138 . 19.507 78.260 38.993 1.00 15.37 . 1 1037 138 . ATOM C C ILE A 138 . 19.818 79.670 39.551 1.00 17.45 . 1 1038 138 . ATOM O O ILE A 138 . 20.632 79.816 40.470 1.00 15.83 . 1 1039 138 . ATOM C CB ILE A 138 . 20.582 77.785 37.986 1.00 16.01 . 1 1040 138 . ATOM C CG1 ILE A 138 . 20.390 76.285 37.725 1.00 16.62 . 1 1041 138 . ATOM C CG2 ILE A 138 . 21.982 78.047 38.530 1.00 9.21 . 1 1042 138 . ATOM C CD1 ILE A 138 . 21.403 75.675 36.807 1.00 11.33 . 1 1043 139 . ATOM N N HIS A 139 . 19.129 80.697 39.071 1.00 16.40 . 1 1044 139 . ATOM C CA HIS A 139 . 19.385 82.031 39.602 1.00 18.33 . 1 1045 139 . ATOM C C HIS A 139 . 18.966 82.119 41.066 1.00 19.15 . 1 1046 139 . ATOM O O HIS A 139 . 19.255 83.115 41.729 1.00 21.24 . 1 1047 139 . ATOM C CB HIS A 139 . 18.673 83.119 38.791 1.00 19.70 . 1 1048 139 . ATOM C CG HIS A 139 . 17.218 83.277 39.112 1.00 19.16 . 1 1049 139 . ATOM N ND1 HIS A 139 . 16.586 84.500 39.091 1.00 21.03 . 1 1050 139 . ATOM C CD2 HIS A 139 . 16.265 82.368 39.437 1.00 26.61 . 1 1051 139 . ATOM C CE1 HIS A 139 . 15.306 84.340 39.382 1.00 23.49 . 1 1052 139 . ATOM N NE2 HIS A 139 . 15.086 83.056 39.599 1.00 22.98 . 1 1053 140 . ATOM N N GLY A 140 . 18.244 81.096 41.538 1.00 18.17 . 1 1054 140 . ATOM C CA GLY A 140 . 17.801 81.049 42.921 1.00 16.46 . 1 1055 140 . ATOM C C GLY A 140 . 18.655 80.152 43.805 1.00 14.71 . 1 1056 140 . ATOM O O GLY A 140 . 18.239 79.823 44.917 1.00 11.85 . 1 1057 141 . ATOM N N MET A 141 . 19.846 79.783 43.312 1.00 17.75 . 1 1058 141 . ATOM C CA MET A 141 . 20.799 78.905 44.007 1.00 18.80 . 1 1059 141 . ATOM C C MET A 141 . 22.262 79.353 44.150 1.00 20.62 . 1 1060 141 . ATOM O O MET A 141 . 23.002 78.710 44.891 1.00 21.19 . 1 1061 141 . ATOM C CB MET A 141 . 20.887 77.551 43.289 1.00 16.41 . 1 1062 141 . ATOM C CG MET A 141 . 19.585 76.860 43.007 1.00 19.10 . 1 1063 141 . ATOM S SD MET A 141 . 19.864 75.476 41.877 1.00 19.94 . 1 1064 141 . ATOM C CE MET A 141 . 18.180 74.880 41.600 1.00 9.70 . 1 1065 142 . ATOM N N PRO A 142 . 22.700 80.443 43.473 1.00 20.72 . 1 1066 142 . ATOM C CA PRO A 142 . 24.096 80.903 43.546 1.00 16.63 . 1 1067 142 . ATOM C C PRO A 142 . 24.783 81.096 44.894 1.00 17.95 . 1 1068 142 . ATOM O O PRO A 142 . 25.977 80.831 45.008 1.00 17.09 . 1 1069 142 . ATOM C CB PRO A 142 . 24.062 82.202 42.750 1.00 16.20 . 1 1070 142 . ATOM C CG PRO A 142 . 22.714 82.721 43.052 1.00 20.25 . 1 1071 142 . ATOM C CD PRO A 142 . 21.887 81.486 42.832 1.00 19.69 . 1 1072 143 . ATOM N N LEU A 143 . 24.058 81.586 45.898 1.00 15.18 . 1 1073 143 . ATOM C CA LEU A 143 . 24.674 81.801 47.189 1.00 14.73 . 1 1074 143 . ATOM C C LEU A 143 . 24.953 80.467 47.873 1.00 17.36 . 1 1075 143 . ATOM O O LEU A 143 . 26.030 80.287 48.453 1.00 8.97 . 1 1076 143 . ATOM C CB LEU A 143 . 23.811 82.718 48.070 1.00 12.79 . 1 1077 143 . ATOM C CG LEU A 143 . 24.315 83.068 49.479 1.00 3.17 . 1 1078 143 . ATOM C CD1 LEU A 143 . 25.762 83.540 49.398 1.00 14.55 . 1 1079 143 . ATOM C CD2 LEU A 143 . 23.443 84.125 50.139 1.00 1.79 . 1 1080 144 . ATOM N N ALA A 144 . 23.993 79.536 47.802 1.00 18.74 . 1 1081 144 . ATOM C CA ALA A 144 . 24.158 78.218 48.428 1.00 16.36 . 1 1082 144 . ATOM C C ALA A 144 . 25.266 77.456 47.716 1.00 15.27 . 1 1083 144 . ATOM O O ALA A 144 . 26.128 76.876 48.362 1.00 12.53 . 1 1084 144 . ATOM C CB ALA A 144 . 22.853 77.424 48.403 1.00 14.15 . 1 1085 145 . ATOM N N ALA A 145 . 25.273 77.524 46.386 1.00 12.61 . 1 1086 145 . ATOM C CA ALA A 145 . 26.279 76.846 45.583 1.00 12.84 . 1 1087 145 . ATOM C C ALA A 145 . 27.670 77.387 45.914 1.00 15.31 . 1 1088 145 . ATOM O O ALA A 145 . 28.635 76.612 46.017 1.00 16.26 . 1 1089 145 . ATOM C CB ALA A 145 . 25.970 76.995 44.093 1.00 4.90 . 1 1090 146 . ATOM N N SER A 146 . 27.772 78.702 46.103 1.00 15.34 . 1 1091 146 . ATOM C CA SER A 146 . 29.056 79.320 46.458 1.00 18.77 . 1 1092 146 . ATOM C C SER A 146 . 29.478 78.984 47.892 1.00 20.71 . 1 1093 146 . ATOM O O SER A 146 . 30.658 79.060 48.223 1.00 21.93 . 1 1094 146 . ATOM C CB SER A 146 . 29.013 80.822 46.264 1.00 16.13 . 1 1095 146 . ATOM O OG SER A 146 . 28.825 81.123 44.896 1.00 16.33 . 1 1096 147 . ATOM N N LEU A 147 . 28.505 78.623 48.734 1.00 23.28 . 1 1097 147 . ATOM C CA LEU A 147 . 28.755 78.211 50.123 1.00 23.22 . 1 1098 147 . ATOM C C LEU A 147 . 29.078 76.715 50.151 1.00 24.76 . 1 1099 147 . ATOM O O LEU A 147 . 29.298 76.146 51.220 1.00 25.08 . 1 1100 147 . ATOM C CB LEU A 147 . 27.540 78.459 51.015 1.00 19.94 . 1 1101 147 . ATOM C CG LEU A 147 . 27.261 79.895 51.430 1.00 21.35 . 1 1102 147 . ATOM C CD1 LEU A 147 . 25.913 80.030 52.096 1.00 22.06 . 1 1103 147 . ATOM C CD2 LEU A 147 . 28.334 80.313 52.361 1.00 18.15 . 1 1104 148 . ATOM N N GLY A 148 . 29.098 76.092 48.971 1.00 22.46 . 1 1105 148 . ATOM C CA GLY A 148 . 29.402 74.676 48.861 1.00 20.27 . 1 1106 148 . ATOM C C GLY A 148 . 28.201 73.743 48.877 1.00 17.26 . 1 1107 148 . ATOM O O GLY A 148 . 28.348 72.540 48.944 1.00 18.52 . 1 1108 149 . ATOM N N PHE A 149 . 27.008 74.294 48.768 1.00 19.79 . 1 1109 149 . ATOM C CA PHE A 149 . 25.805 73.493 48.799 1.00 13.97 . 1 1110 149 . ATOM C C PHE A 149 . 25.053 73.422 47.493 1.00 12.41 . 1 1111 149 . ATOM O O PHE A 149 . 24.416 74.387 47.070 1.00 20.16 . 1 1112 149 . ATOM C CB PHE A 149 . 24.892 74.006 49.905 1.00 14.10 . 1 1113 149 . ATOM C CG PHE A 149 . 25.535 73.975 51.243 1.00 21.04 . 1 1114 149 . ATOM C CD1 PHE A 149 . 25.493 72.823 52.019 1.00 15.89 . 1 1115 149 . ATOM C CD2 PHE A 149 . 26.245 75.081 51.717 1.00 27.98 . 1 1116 149 . ATOM C CE1 PHE A 149 . 26.150 72.773 53.241 1.00 17.54 . 1 1117 149 . ATOM C CE2 PHE A 149 . 26.910 75.037 52.948 1.00 22.53 . 1 1118 149 . ATOM C CZ PHE A 149 . 26.860 73.880 53.707 1.00 19.86 . 1 1119 150 . ATOM N N GLY A 150 . 25.108 72.260 46.864 1.00 9.80 . 1 1120 150 . ATOM C CA GLY A 150 . 24.392 72.084 45.620 1.00 19.26 . 1 1121 150 . ATOM C C GLY A 150 . 25.043 71.103 44.671 1.00 23.25 . 1 1122 150 . ATOM O O GLY A 150 . 25.979 70.388 45.047 1.00 26.68 . 1 1123 151 . ATOM N N HIS A 151 . 24.552 71.097 43.432 1.00 25.11 . 1 1124 151 . ATOM C CA HIS A 151 . 25.050 70.215 42.395 1.00 20.41 . 1 1125 151 . ATOM C C HIS A 151 . 26.499 70.567 42.146 1.00 24.89 . 1 1126 151 . ATOM O O HIS A 151 . 26.851 71.746 42.033 1.00 25.91 . 1 1127 151 . ATOM C CB HIS A 151 . 24.231 70.392 41.124 1.00 17.27 . 1 1128 151 . ATOM C CG HIS A 151 . 24.495 69.349 40.090 1.00 19.83 . 1 1129 151 . ATOM N ND1 HIS A 151 . 25.668 69.301 39.367 1.00 18.24 . 1 1130 151 . ATOM C CD2 HIS A 151 . 23.757 68.291 39.682 1.00 15.13 . 1 1131 151 . ATOM C CE1 HIS A 151 . 25.645 68.251 38.565 1.00 21.46 . 1 1132 151 . ATOM N NE2 HIS A 151 . 24.495 67.621 38.737 1.00 17.36 . 1 1133 152 . ATOM N N PRO A 152 . 27.369 69.544 42.104 1.00 24.34 . 1 1134 152 . ATOM C CA PRO A 152 . 28.802 69.693 41.880 1.00 21.16 . 1 1135 152 . ATOM C C PRO A 152 . 29.143 70.515 40.660 1.00 20.97 . 1 1136 152 . ATOM O O PRO A 152 . 30.166 71.183 40.638 1.00 26.83 . 1 1137 152 . ATOM C CB PRO A 152 . 29.276 68.246 41.746 1.00 16.13 . 1 1138 152 . ATOM C CG PRO A 152 . 28.071 67.527 41.317 1.00 19.42 . 1 1139 152 . ATOM C CD PRO A 152 . 27.028 68.122 42.194 1.00 25.41 . 1 1140 153 . ATOM N N ALA A 153 . 28.298 70.449 39.636 1.00 22.31 . 1 1141 153 . ATOM C CA ALA A 153 . 28.518 71.207 38.406 1.00 17.03 . 1 1142 153 . ATOM C C ALA A 153 . 28.531 72.698 38.735 1.00 22.84 . 1 1143 153 . ATOM O O ALA A 153 . 29.194 73.490 38.046 1.00 30.32 . 1 1144 153 . ATOM C CB ALA A 153 . 27.439 70.892 37.384 1.00 13.52 . 1 1145 154 . ATOM N N LEU A 154 . 27.801 73.080 39.782 1.00 15.83 . 1 1146 154 . ATOM C CA LEU A 154 . 27.780 74.473 40.206 1.00 17.04 . 1 1147 154 . ATOM C C LEU A 154 . 28.740 74.777 41.364 1.00 18.82 . 1 1148 154 . ATOM O O LEU A 154 . 29.379 75.828 41.375 1.00 21.33 . 1 1149 154 . ATOM C CB LEU A 154 . 26.365 74.900 40.572 1.00 17.28 . 1 1150 154 . ATOM C CG LEU A 154 . 25.317 74.754 39.471 1.00 12.37 . 1 1151 154 . ATOM C CD1 LEU A 154 . 23.948 75.000 40.062 1.00 9.01 . 1 1152 154 . ATOM C CD2 LEU A 154 . 25.590 75.706 38.336 1.00 4.87 . 1 1153 155 . ATOM N N THR A 155 . 28.895 73.836 42.295 1.00 21.28 . 1 1154 155 . ATOM C CA THR A 155 . 29.766 74.049 43.452 1.00 22.17 . 1 1155 155 . ATOM C C THR A 155 . 31.252 73.968 43.155 1.00 22.70 . 1 1156 155 . ATOM O O THR A 155 . 32.065 74.554 43.863 1.00 25.16 . 1 1157 155 . ATOM C CB THR A 155 . 29.459 73.071 44.601 1.00 21.59 . 1 1158 155 . ATOM O OG1 THR A 155 . 29.714 71.734 44.162 1.00 27.06 . 1 1159 155 . ATOM C CG2 THR A 155 . 28.010 73.215 45.070 1.00 20.52 . 1 1160 156 . ATOM N N GLN A 156 . 31.607 73.259 42.097 1.00 24.09 . 1 1161 156 . ATOM C CA GLN A 156 . 33.008 73.089 41.741 1.00 21.44 . 1 1162 156 . ATOM C C GLN A 156 . 33.573 74.042 40.704 1.00 22.55 . 1 1163 156 . ATOM O O GLN A 156 . 34.717 73.862 40.285 1.00 20.22 . 1 1164 156 . ATOM C CB GLN A 156 . 33.262 71.658 41.301 1.00 17.99 . 1 1165 156 . ATOM C CG GLN A 156 . 32.922 70.644 42.366 1.00 18.37 . 1 1166 156 . ATOM C CD GLN A 156 . 33.543 70.995 43.701 1.00 24.02 . 1 1167 156 . ATOM O OE1 GLN A 156 . 32.837 71.133 44.706 1.00 28.53 . 1 1168 156 . ATOM N NE2 GLN A 156 . 34.869 71.153 43.720 1.00 19.86 . 1 1169 157 . ATOM N N ILE A 157 . 32.779 75.027 40.276 1.00 22.65 . 1 1170 157 . ATOM C CA ILE A 157 . 33.247 76.007 39.295 1.00 24.58 . 1 1171 157 . ATOM C C ILE A 157 . 34.584 76.598 39.799 1.00 27.29 . 1 1172 157 . ATOM O O ILE A 157 . 34.713 76.984 40.969 1.00 23.93 . 1 1173 157 . ATOM C CB ILE A 157 . 32.219 77.162 39.082 1.00 26.74 . 1 1174 157 . ATOM C CG1 ILE A 157 . 30.863 76.611 38.629 1.00 27.07 . 1 1175 157 . ATOM C CG2 ILE A 157 . 32.734 78.150 38.039 1.00 22.77 . 1 1176 157 . ATOM C CD1 ILE A 157 . 30.754 76.338 37.149 1.00 20.89 . 1 1177 158 . ATOM N N GLY A 158 . 35.588 76.621 38.924 1.00 23.37 . 1 1178 158 . ATOM C CA GLY A 158 . 36.887 77.138 39.310 1.00 19.30 . 1 1179 158 . ATOM C C GLY A 158 . 37.789 76.083 39.943 1.00 20.21 . 1 1180 158 . ATOM O O GLY A 158 . 38.932 76.367 40.318 1.00 21.13 . 1 1181 159 . ATOM N N GLY A 159 . 37.283 74.862 40.078 1.00 19.23 . 1 1182 159 . ATOM C CA GLY A 159 . 38.078 73.800 40.667 1.00 18.86 . 1 1183 159 . ATOM C C GLY A 159 . 38.359 73.881 42.159 1.00 20.25 . 1 1184 159 . ATOM O O GLY A 159 . 39.416 73.451 42.630 1.00 22.42 . 1 1185 160 . ATOM N N TYR A 160 . 37.421 74.429 42.915 1.00 16.77 . 1 1186 160 . ATOM C CA TYR A 160 . 37.591 74.525 44.348 1.00 14.96 . 1 1187 160 . ATOM C C TYR A 160 . 36.296 74.894 45.007 1.00 16.91 . 1 1188 160 . ATOM O O TYR A 160 . 35.432 75.479 44.368 1.00 24.94 . 1 1189 160 . ATOM C CB TYR A 160 . 38.652 75.557 44.698 1.00 11.67 . 1 1190 160 . ATOM C CG TYR A 160 . 38.254 77.002 44.483 1.00 16.44 . 1 1191 160 . ATOM C CD1 TYR A 160 . 38.345 77.590 43.219 1.00 17.65 . 1 1192 160 . ATOM C CD2 TYR A 160 . 37.842 77.804 45.550 1.00 17.66 . 1 1193 160 . ATOM C CE1 TYR A 160 . 38.047 78.934 43.020 1.00 18.14 . 1 1194 160 . ATOM C CE2 TYR A 160 . 37.535 79.155 45.357 1.00 20.15 . 1 1195 160 . ATOM C CZ TYR A 160 . 37.642 79.711 44.089 1.00 21.68 . 1 1196 160 . ATOM O OH TYR A 160 . 37.339 81.040 43.888 1.00 24.21 . 1 1197 161 . ATOM N N SER A 161 . 36.165 74.565 46.289 1.00 19.13 . 1 1198 161 . ATOM C CA SER A 161 . 34.958 74.886 47.046 1.00 18.15 . 1 1199 161 . ATOM C C SER A 161 . 35.178 74.659 48.525 1.00 16.51 . 1 1200 161 . ATOM O O SER A 161 . 36.078 73.925 48.904 1.00 22.59 . 1 1201 161 . ATOM C CB SER A 161 . 33.760 74.050 46.570 1.00 21.39 . 1 1202 161 . ATOM O OG SER A 161 . 33.772 72.757 47.121 1.00 26.28 . 1 1203 162 . ATOM N N PRO A 162 . 34.436 75.379 49.383 1.00 17.72 . 1 1204 162 . ATOM C CA PRO A 162 . 33.437 76.373 48.981 1.00 18.05 . 1 1205 162 . ATOM C C PRO A 162 . 34.156 77.688 48.691 1.00 18.55 . 1 1206 162 . ATOM O O PRO A 162 . 35.342 77.830 49.004 1.00 20.85 . 1 1207 162 . ATOM C CB PRO A 162 . 32.564 76.480 50.223 1.00 17.08 . 1 1208 162 . ATOM C CG PRO A 162 . 33.564 76.342 51.329 1.00 11.27 . 1 1209 162 . ATOM C CD PRO A 162 . 34.406 75.172 50.844 1.00 12.06 . 1 1210 163 . ATOM N N LYS A 163 . 33.471 78.630 48.057 1.00 17.49 . 1 1211 163 . ATOM C CA LYS A 163 . 34.110 79.900 47.761 1.00 17.53 . 1 1212 163 . ATOM C C LYS A 163 . 34.114 80.825 48.983 1.00 17.32 . 1 1213 163 . ATOM O O LYS A 163 . 35.045 81.603 49.166 1.00 14.45 . 1 1214 163 . ATOM C CB LYS A 163 . 33.432 80.586 46.566 1.00 15.73 . 1 1215 163 . ATOM C CG LYS A 163 . 33.924 80.137 45.192 1.00 12.89 . 1 1216 163 . ATOM C CD LYS A 163 . 33.544 78.716 44.912 1.00 14.00 . 1 1217 163 . ATOM C CE LYS A 163 . 33.970 78.301 43.525 1.00 15.91 . 1 1218 163 . ATOM N NZ LYS A 163 . 33.462 76.943 43.197 1.00 14.79 . 1 1219 164 . ATOM N N ILE A 164 . 33.118 80.674 49.857 1.00 14.89 . 1 1220 164 . ATOM C CA ILE A 164 . 32.984 81.531 51.033 1.00 12.18 . 1 1221 164 . ATOM C C ILE A 164 . 32.412 80.752 52.201 1.00 13.35 . 1 1222 164 . ATOM O O ILE A 164 . 31.889 79.651 52.018 1.00 21.67 . 1 1223 164 . ATOM C CB ILE A 164 . 31.980 82.709 50.731 1.00 20.88 . 1 1224 164 . ATOM C CG1 ILE A 164 . 30.663 82.129 50.184 1.00 17.70 . 1 1225 164 . ATOM C CG2 ILE A 164 . 32.593 83.739 49.752 1.00 16.17 . 1 1226 164 . ATOM C CD1 ILE A 164 . 29.683 83.122 49.702 1.00 18.83 . 1 1227 165 . ATOM N N LYS A 165 . 32.475 81.346 53.392 1.00 12.99 . 1 1228 165 . ATOM C CA LYS A 165 . 31.926 80.754 54.613 1.00 14.99 . 1 1229 165 . ATOM C C LYS A 165 . 30.647 81.501 54.999 1.00 20.16 . 1 1230 165 . ATOM O O LYS A 165 . 30.559 82.724 54.830 1.00 24.54 . 1 1231 165 . ATOM C CB LYS A 165 . 32.950 80.845 55.726 1.00 14.99 . 1 1232 165 . ATOM C CG LYS A 165 . 34.006 79.758 55.634 1.00 24.18 . 1 1233 165 . ATOM C CD LYS A 165 . 35.059 79.895 56.730 1.00 27.15 . 1 1234 165 . ATOM C CE LYS A 165 . 36.119 78.806 56.627 1.00 26.29 . 1 1235 165 . ATOM N NZ LYS A 165 . 36.867 78.841 55.329 1.00 36.43 . 1 1236 166 . ATOM N N PRO A 166 . 29.653 80.789 55.561 1.00 21.05 . 1 1237 166 . ATOM C CA PRO A 166 . 28.361 81.371 55.969 1.00 19.85 . 1 1238 166 . ATOM C C PRO A 166 . 28.480 82.531 56.935 1.00 19.71 . 1 1239 166 . ATOM O O PRO A 166 . 27.657 83.438 56.924 1.00 19.72 . 1 1240 166 . ATOM C CB PRO A 166 . 27.646 80.198 56.646 1.00 18.68 . 1 1241 166 . ATOM C CG PRO A 166 . 28.284 78.989 56.041 1.00 18.72 . 1 1242 166 . ATOM C CD PRO A 166 . 29.729 79.369 55.944 1.00 22.33 . 1 1243 167 . ATOM N N GLU A 167 . 29.503 82.472 57.782 1.00 19.68 . 1 1244 167 . ATOM C CA GLU A 167 . 29.746 83.492 58.795 1.00 16.92 . 1 1245 167 . ATOM C C GLU A 167 . 30.318 84.756 58.199 1.00 21.59 . 1 1246 167 . ATOM O O GLU A 167 . 30.521 85.758 58.903 1.00 23.87 . 1 1247 167 . ATOM C CB GLU A 167 . 30.701 82.971 59.871 1.00 14.89 . 1 1248 167 . ATOM C CG GLU A 167 . 32.067 82.602 59.368 1.00 14.72 . 1 1249 167 . ATOM C CD GLU A 167 . 32.213 81.115 59.055 1.00 20.75 . 1 1250 167 . ATOM O OE1 GLU A 167 . 31.207 80.465 58.646 1.00 14.97 . 1 1251 167 . ATOM O OE2 GLU A 167 . 33.355 80.600 59.213 1.00 19.97 . 1 1252 168 . ATOM N N HIS A 168 . 30.628 84.683 56.912 1.00 17.54 . 1 1253 168 . ATOM C CA HIS A 168 . 31.170 85.812 56.202 1.00 19.57 . 1 1254 168 . ATOM C C HIS A 168 . 30.155 86.379 55.201 1.00 19.55 . 1 1255 168 . ATOM O O HIS A 168 . 30.509 87.139 54.291 1.00 19.72 . 1 1256 168 . ATOM C CB HIS A 168 . 32.467 85.388 55.521 1.00 23.28 . 1 1257 168 . ATOM C CG HIS A 168 . 33.534 84.977 56.486 1.00 25.66 . 1 1258 168 . ATOM N ND1 HIS A 168 . 34.609 84.192 56.126 1.00 28.42 . 1 1259 168 . ATOM C CD2 HIS A 168 . 33.698 85.257 57.801 1.00 25.93 . 1 1260 168 . ATOM C CE1 HIS A 168 . 35.392 84.008 57.174 1.00 25.89 . 1 1261 168 . ATOM N NE2 HIS A 168 . 34.861 84.644 58.203 1.00 29.68 . 1 1262 169 . ATOM N N VAL A 169 . 28.888 86.019 55.391 1.00 16.11 . 1 1263 169 . ATOM C CA VAL A 169 . 27.815 86.488 54.522 1.00 20.28 . 1 1264 169 . ATOM C C VAL A 169 . 26.787 87.325 55.276 1.00 23.87 . 1 1265 169 . ATOM O O VAL A 169 . 26.418 87.001 56.420 1.00 25.06 . 1 1266 169 . ATOM C CB VAL A 169 . 27.057 85.306 53.843 1.00 18.27 . 1 1267 169 . ATOM C CG1 VAL A 169 . 25.925 85.821 52.964 1.00 16.21 . 1 1268 169 . ATOM C CG2 VAL A 169 . 28.009 84.483 53.012 1.00 19.22 . 1 1269 170 . ATOM N N VAL A 170 . 26.369 88.424 54.642 1.00 23.48 . 1 1270 170 . ATOM C CA VAL A 170 . 25.330 89.309 55.180 1.00 19.84 . 1 1271 170 . ATOM C C VAL A 170 . 24.281 89.571 54.087 1.00 18.71 . 1 1272 170 . ATOM O O VAL A 170 . 24.611 90.046 53.000 1.00 23.04 . 1 1273 170 . ATOM C CB VAL A 170 . 25.884 90.641 55.668 1.00 16.17 . 1 1274 170 . ATOM C CG1 VAL A 170 . 24.766 91.459 56.300 1.00 18.37 . 1 1275 170 . ATOM C CG2 VAL A 170 . 26.991 90.398 56.678 1.00 24.94 . 1 1276 171 . ATOM N N LEU A 171 . 23.045 89.160 54.352 1.00 15.43 . 1 1277 171 . ATOM C CA LEU A 171 . 21.937 89.350 53.431 1.00 12.72 . 1 1278 171 . ATOM C C LEU A 171 . 21.210 90.629 53.847 1.00 16.09 . 1 1279 171 . ATOM O O LEU A 171 . 20.980 90.853 55.037 1.00 12.35 . 1 1280 171 . ATOM C CB LEU A 171 . 20.972 88.168 53.530 1.00 14.77 . 1 1281 171 . ATOM C CG LEU A 171 . 21.290 86.830 52.852 1.00 17.20 . 1 1282 171 . ATOM C CD1 LEU A 171 . 20.365 85.760 53.372 1.00 15.47 . 1 1283 171 . ATOM C CD2 LEU A 171 . 21.130 86.942 51.356 1.00 22.26 . 1 1284 172 . ATOM N N ILE A 172 . 20.857 91.462 52.864 1.00 17.77 . 1 1285 172 . ATOM C CA ILE A 172 . 20.150 92.730 53.103 1.00 11.00 . 1 1286 172 . ATOM C C ILE A 172 . 18.975 92.954 52.134 1.00 10.34 . 1 1287 172 . ATOM O O ILE A 172 . 19.119 92.763 50.914 1.00 4.97 . 1 1288 172 . ATOM C CB ILE A 172 . 21.117 93.934 53.004 1.00 7.94 . 1 1289 172 . ATOM C CG1 ILE A 172 . 22.233 93.800 54.035 1.00 2.53 . 1 1290 172 . ATOM C CG2 ILE A 172 . 20.386 95.230 53.231 1.00 4.97 . 1 1291 172 . ATOM C CD1 ILE A 172 . 23.271 94.871 53.919 1.00 6.09 . 1 1292 173 . ATOM N N GLY A 173 . 17.819 93.316 52.714 1.00 8.35 . 1 1293 173 . ATOM C CA GLY A 173 . 16.604 93.591 51.967 1.00 9.35 . 1 1294 173 . ATOM C C GLY A 173 . 15.708 92.402 51.640 1.00 15.74 . 1 1295 173 . ATOM O O GLY A 173 . 14.745 92.521 50.847 1.00 13.69 . 1 1296 174 . ATOM N N VAL A 174 . 16.004 91.262 52.263 1.00 11.80 . 1 1297 174 . ATOM C CA VAL A 174 . 15.264 90.034 52.026 1.00 13.51 . 1 1298 174 . ATOM C C VAL A 174 . 13.810 90.124 52.447 1.00 19.82 . 1 1299 174 . ATOM O O VAL A 174 . 13.481 90.644 53.520 1.00 21.06 . 1 1300 174 . ATOM C CB VAL A 174 . 15.944 88.828 52.701 1.00 15.11 . 1 1301 174 . ATOM C CG1 VAL A 174 . 15.180 87.556 52.398 1.00 15.79 . 1 1302 174 . ATOM C CG2 VAL A 174 . 17.369 88.696 52.198 1.00 9.79 . 1 1303 175 . ATOM N N ARG A 175 . 12.931 89.637 51.578 1.00 20.32 . 1 1304 175 . ATOM C CA ARG A 175 . 11.508 89.676 51.864 1.00 19.24 . 1 1305 175 . ATOM C C ARG A 175 . 10.765 88.539 51.156 1.00 19.78 . 1 1306 175 . ATOM O O ARG A 175 . 9.532 88.521 51.124 1.00 19.32 . 1 1307 175 . ATOM C CB ARG A 175 . 10.948 91.024 51.435 1.00 11.11 . 1 1308 175 . ATOM C CG ARG A 175 . 10.905 91.175 49.939 1.00 12.02 . 1 1309 175 . ATOM C CD ARG A 175 . 10.610 92.604 49.524 1.00 9.16 . 1 1310 175 . ATOM N NE ARG A 175 . 11.868 93.275 49.296 1.00 13.23 . 1 1311 175 . ATOM C CZ ARG A 175 . 12.198 93.871 48.168 1.00 16.14 . 1 1312 175 . ATOM N NH1 ARG A 175 . 11.369 93.906 47.146 1.00 18.39 . 1 1313 175 . ATOM N NH2 ARG A 175 . 13.388 94.400 48.058 1.00 26.46 . 1 1314 176 . ATOM N N SER A 176 . 11.512 87.576 50.624 1.00 16.27 . 1 1315 176 . ATOM C CA SER A 176 . 10.905 86.459 49.926 1.00 14.44 . 1 1316 176 . ATOM C C SER A 176 . 11.788 85.237 49.944 1.00 17.46 . 1 1317 176 . ATOM O O SER A 176 . 12.560 85.009 49.014 1.00 16.95 . 1 1318 176 . ATOM C CB SER A 176 . 10.606 86.832 48.485 1.00 14.39 . 1 1319 176 . ATOM O OG SER A 176 . 10.063 85.717 47.814 1.00 17.85 . 1 1320 177 . ATOM N N LEU A 177 . 11.638 84.431 50.994 1.00 17.82 . 1 1321 177 . ATOM C CA LEU A 177 . 12.418 83.205 51.165 1.00 19.42 . 1 1322 177 . ATOM C C LEU A 177 . 11.567 81.949 51.132 1.00 18.68 . 1 1323 177 . ATOM O O LEU A 177 . 10.526 81.899 51.774 1.00 24.41 . 1 1324 177 . ATOM C CB LEU A 177 . 13.123 83.215 52.524 1.00 22.63 . 1 1325 177 . ATOM C CG LEU A 177 . 14.259 84.186 52.830 1.00 18.14 . 1 1326 177 . ATOM C CD1 LEU A 177 . 14.537 84.158 54.312 1.00 16.58 . 1 1327 177 . ATOM C CD2 LEU A 177 . 15.487 83.810 52.028 1.00 13.03 . 1 1328 178 . ATOM N N ASP A 178 . 12.030 80.915 50.433 1.00 23.17 . 1 1329 178 . ATOM C CA ASP A 178 . 11.309 79.643 50.403 1.00 22.02 . 1 1330 178 . ATOM C C ASP A 178 . 11.596 78.981 51.736 1.00 25.87 . 1 1331 178 . ATOM O O ASP A 178 . 12.584 79.315 52.397 1.00 27.31 . 1 1332 178 . ATOM C CB ASP A 178 . 11.802 78.749 49.268 1.00 23.54 . 1 1333 178 . ATOM C CG ASP A 178 . 11.451 79.297 47.901 1.00 27.45 . 1 1334 178 . ATOM O OD1 ASP A 178 . 10.268 79.593 47.674 1.00 29.03 . 1 1335 178 . ATOM O OD2 ASP A 178 . 12.352 79.447 47.052 1.00 28.85 . 1 1336 179 . ATOM N N GLU A 179 . 10.712 78.082 52.158 1.00 30.29 . 1 1337 179 . ATOM C CA GLU A 179 . 10.878 77.380 53.432 1.00 29.22 . 1 1338 179 . ATOM C C GLU A 179 . 12.234 76.715 53.611 1.00 26.86 . 1 1339 179 . ATOM O O GLU A 179 . 12.854 76.832 54.670 1.00 23.77 . 1 1340 179 . ATOM C CB GLU A 179 . 9.766 76.364 53.626 1.00 34.58 . 1 1341 179 . ATOM C CG GLU A 179 . 8.477 77.009 54.096 1.00 45.57 . 1 1342 179 . ATOM C CD GLU A 179 . 8.686 77.867 55.338 1.00 47.89 . 1 1343 179 . ATOM O OE1 GLU A 179 . 9.360 77.402 56.297 1.00 44.98 . 1 1344 179 . ATOM O OE2 GLU A 179 . 8.189 79.017 55.333 1.00 50.33 . 1 1345 180 . ATOM N N GLY A 180 . 12.693 76.028 52.569 1.00 24.23 . 1 1346 180 . ATOM C CA GLY A 180 . 13.989 75.384 52.626 1.00 22.94 . 1 1347 180 . ATOM C C GLY A 180 . 15.077 76.405 52.884 1.00 20.73 . 1 1348 180 . ATOM O O GLY A 180 . 16.000 76.151 53.649 1.00 26.35 . 1 1349 181 . ATOM N N GLU A 181 . 14.955 77.565 52.247 1.00 16.01 . 1 1350 181 . ATOM C CA GLU A 181 . 15.904 78.657 52.412 1.00 12.68 . 1 1351 181 . ATOM C C GLU A 181 . 15.877 79.250 53.813 1.00 11.42 . 1 1352 181 . ATOM O O GLU A 181 . 16.925 79.601 54.343 1.00 13.51 . 1 1353 181 . ATOM C CB GLU A 181 . 15.617 79.768 51.430 1.00 19.45 . 1 1354 181 . ATOM C CG GLU A 181 . 15.743 79.400 49.991 1.00 20.46 . 1 1355 181 . ATOM C CD GLU A 181 . 15.592 80.620 49.121 1.00 23.88 . 1 1356 181 . ATOM O OE1 GLU A 181 . 14.448 81.109 48.983 1.00 12.62 . 1 1357 181 . ATOM O OE2 GLU A 181 . 16.625 81.114 48.614 1.00 23.71 . 1 1358 182 . ATOM N N LYS A 182 . 14.691 79.418 54.397 1.00 13.30 . 1 1359 182 . ATOM C CA LYS A 182 . 14.605 79.952 55.767 1.00 19.32 . 1 1360 182 . ATOM C C LYS A 182 . 15.361 79.019 56.712 1.00 19.28 . 1 1361 182 . ATOM O O LYS A 182 . 16.106 79.463 57.590 1.00 18.13 . 1 1362 182 . ATOM C CB LYS A 182 . 13.154 80.069 56.216 1.00 18.43 . 1 1363 182 . ATOM C CG LYS A 182 . 12.379 81.145 55.471 1.00 22.71 . 1 1364 182 . ATOM C CD LYS A 182 . 10.923 81.105 55.829 1.00 21.05 . 1 1365 182 . ATOM C CE LYS A 182 . 10.199 82.284 55.257 1.00 27.55 . 1 1366 182 . ATOM N NZ LYS A 182 . 8.838 82.414 55.823 1.00 28.12 . 1 1367 183 . ATOM N N LYS A 183 . 15.205 77.721 56.461 1.00 16.03 . 1 1368 183 . ATOM C CA LYS A 183 . 15.849 76.679 57.232 1.00 18.49 . 1 1369 183 . ATOM C C LYS A 183 . 17.369 76.708 57.013 1.00 19.64 . 1 1370 183 . ATOM O O LYS A 183 . 18.150 76.601 57.970 1.00 14.42 . 1 1371 183 . ATOM C CB LYS A 183 . 15.276 75.324 56.813 1.00 26.61 . 1 1372 183 . ATOM C CG LYS A 183 . 15.960 74.137 57.469 1.00 32.96 . 1 1373 183 . ATOM C CD LYS A 183 . 15.404 72.842 56.944 1.00 36.91 . 1 1374 183 . ATOM C CE LYS A 183 . 16.079 71.640 57.609 1.00 39.77 . 1 1375 183 . ATOM N NZ LYS A 183 . 15.588 71.274 58.974 1.00 40.76 . 1 1376 184 . ATOM N N PHE A 184 . 17.778 76.848 55.750 1.00 16.29 . 1 1377 184 . ATOM C CA PHE A 184 . 19.193 76.905 55.391 1.00 15.67 . 1 1378 184 . ATOM C C PHE A 184 . 19.841 78.084 56.099 1.00 19.74 . 1 1379 184 . ATOM O O PHE A 184 . 20.865 77.918 56.743 1.00 25.32 . 1 1380 184 . ATOM C CB PHE A 184 . 19.350 77.066 53.877 1.00 10.29 . 1 1381 184 . ATOM C CG PHE A 184 . 20.783 77.150 53.399 1.00 11.62 . 1 1382 184 . ATOM C CD1 PHE A 184 . 21.511 78.333 53.492 1.00 13.45 . 1 1383 184 . ATOM C CD2 PHE A 184 . 21.383 76.058 52.792 1.00 14.79 . 1 1384 184 . ATOM C CE1 PHE A 184 . 22.815 78.422 52.979 1.00 14.59 . 1 1385 184 . ATOM C CE2 PHE A 184 . 22.687 76.136 52.275 1.00 17.98 . 1 1386 184 . ATOM C CZ PHE A 184 . 23.400 77.319 52.368 1.00 16.93 . 1 1387 185 . ATOM N N ILE A 185 . 19.227 79.264 55.991 1.00 18.83 . 1 1388 185 . ATOM C CA ILE A 185 . 19.755 80.473 56.617 1.00 15.62 . 1 1389 185 . ATOM C C ILE A 185 . 19.878 80.285 58.124 1.00 17.10 . 1 1390 185 . ATOM O O ILE A 185 . 20.932 80.536 58.716 1.00 15.76 . 1 1391 185 . ATOM C CB ILE A 185 . 18.860 81.706 56.295 1.00 10.35 . 1 1392 185 . ATOM C CG1 ILE A 185 . 19.034 82.120 54.834 1.00 12.32 . 1 1393 185 . ATOM C CG2 ILE A 185 . 19.189 82.871 57.200 1.00 9.28 . 1 1394 185 . ATOM C CD1 ILE A 185 . 17.971 83.049 54.339 1.00 5.12 . 1 1395 186 . ATOM N N ARG A 186 . 18.823 79.745 58.715 1.00 19.77 . 1 1396 186 . ATOM C CA ARG A 186 . 18.768 79.538 60.156 1.00 25.75 . 1 1397 186 . ATOM C C ARG A 186 . 19.847 78.606 60.660 1.00 26.08 . 1 1398 186 . ATOM O O ARG A 186 . 20.543 78.918 61.614 1.00 30.14 . 1 1399 186 . ATOM C CB ARG A 186 . 17.395 79.005 60.539 1.00 26.51 . 1 1400 186 . ATOM C CG ARG A 186 . 16.900 79.489 61.878 1.00 36.50 . 1 1401 186 . ATOM C CD ARG A 186 . 15.441 79.081 62.102 1.00 41.30 . 1 1402 186 . ATOM N NE ARG A 186 . 14.473 79.936 61.412 1.00 50.02 . 1 1403 186 . ATOM C CZ ARG A 186 . 14.222 81.211 61.727 1.00 55.78 . 1 1404 186 . ATOM N NH1 ARG A 186 . 14.874 81.816 62.721 1.00 54.09 . 1 1405 186 . ATOM N NH2 ARG A 186 . 13.257 81.867 61.093 1.00 57.53 . 1 1406 187 . ATOM N N GLU A 187 . 20.024 77.499 59.955 1.00 27.98 . 1 1407 187 . ATOM C CA GLU A 187 . 20.994 76.485 60.319 1.00 26.11 . 1 1408 187 . ATOM C C GLU A 187 . 22.433 76.796 59.966 1.00 26.37 . 1 1409 187 . ATOM O O GLU A 187 . 23.320 76.443 60.730 1.00 34.43 . 1 1410 187 . ATOM C CB GLU A 187 . 20.583 75.139 59.734 1.00 28.23 . 1 1411 187 . ATOM C CG GLU A 187 . 19.182 74.699 60.171 1.00 33.14 . 1 1412 187 . ATOM C CD GLU A 187 . 18.720 73.370 59.561 1.00 37.07 . 1 1413 187 . ATOM O OE1 GLU A 187 . 19.254 72.925 58.517 1.00 39.84 . 1 1414 187 . ATOM O OE2 GLU A 187 . 17.795 72.768 60.137 1.00 42.06 . 1 1415 188 . ATOM N N LYS A 188 . 22.691 77.420 58.818 1.00 24.35 . 1 1416 188 . ATOM C CA LYS A 188 . 24.071 77.760 58.444 1.00 19.02 . 1 1417 188 . ATOM C C LYS A 188 . 24.501 78.997 59.198 1.00 21.14 . 1 1418 188 . ATOM O O LYS A 188 . 25.656 79.408 59.106 1.00 26.15 . 1 1419 188 . ATOM C CB LYS A 188 . 24.215 78.045 56.958 1.00 19.67 . 1 1420 188 . ATOM C CG LYS A 188 . 23.627 76.996 56.064 1.00 23.52 . 1 1421 188 . ATOM C CD LYS A 188 . 24.207 75.646 56.293 1.00 17.08 . 1 1422 188 . ATOM C CE LYS A 188 . 23.513 74.676 55.383 1.00 26.32 . 1 1423 188 . ATOM N NZ LYS A 188 . 23.922 73.294 55.665 1.00 30.85 . 1 1424 189 . ATOM N N GLY A 189 . 23.549 79.609 59.898 1.00 15.74 . 1 1425 189 . ATOM C CA GLY A 189 . 23.828 80.793 60.680 1.00 12.42 . 1 1426 189 . ATOM C C GLY A 189 . 24.230 82.000 59.874 1.00 13.57 . 1 1427 189 . ATOM O O GLY A 189 . 25.168 82.699 60.248 1.00 18.21 . 1 1428 190 . ATOM N N ILE A 190 . 23.547 82.233 58.756 1.00 12.58 . 1 1429 190 . ATOM C CA ILE A 190 . 23.844 83.387 57.907 1.00 11.63 . 1 1430 190 . ATOM C C ILE A 190 . 23.214 84.673 58.457 1.00 12.73 . 1 1431 190 . ATOM O O ILE A 190 . 22.055 84.668 58.877 1.00 20.34 . 1 1432 190 . ATOM C CB ILE A 190 . 23.376 83.139 56.479 1.00 12.56 . 1 1433 190 . ATOM C CG1 ILE A 190 . 24.122 81.936 55.899 1.00 20.16 . 1 1434 190 . ATOM C CG2 ILE A 190 . 23.615 84.362 55.627 1.00 13.13 . 1 1435 190 . ATOM C CD1 ILE A 190 . 23.622 81.496 54.540 1.00 20.42 . 1 1436 191 . ATOM N N LYS A 191 . 24.003 85.745 58.520 1.00 12.93 . 1 1437 191 . ATOM C CA LYS A 191 . 23.533 87.038 59.028 1.00 15.69 . 1 1438 191 . ATOM C C LYS A 191 . 22.553 87.618 58.006 1.00 21.69 . 1 1439 191 . ATOM O O LYS A 191 . 22.858 87.686 56.815 1.00 23.28 . 1 1440 191 . ATOM C CB LYS A 191 . 24.716 87.980 59.222 1.00 19.34 . 1 1441 191 . ATOM C CG LYS A 191 . 24.424 89.169 60.102 1.00 18.44 . 1 1442 191 . ATOM C CD LYS A 191 . 25.655 90.033 60.275 1.00 22.34 . 1 1443 191 . ATOM C CE LYS A 191 . 25.366 91.193 61.212 1.00 29.26 . 1 1444 191 . ATOM N NZ LYS A 191 . 24.907 90.691 62.540 1.00 32.71 . 1 1445 192 . ATOM N N ILE A 192 . 21.390 88.067 58.467 1.00 22.24 . 1 1446 192 . ATOM C CA ILE A 192 . 20.379 88.559 57.537 1.00 22.20 . 1 1447 192 . ATOM C C ILE A 192 . 19.495 89.703 58.047 1.00 19.33 . 1 1448 192 . ATOM O O ILE A 192 . 19.006 89.679 59.170 1.00 23.62 . 1 1449 192 . ATOM C CB ILE A 192 . 19.477 87.362 57.071 1.00 21.36 . 1 1450 192 . ATOM C CG1 ILE A 192 . 18.295 87.840 56.207 1.00 16.98 . 1 1451 192 . ATOM C CG2 ILE A 192 . 18.989 86.597 58.287 1.00 20.32 . 1 1452 192 . ATOM C CD1 ILE A 192 . 17.384 86.718 55.707 1.00 9.47 . 1 1453 193 . ATOM N N TYR A 193 . 19.303 90.705 57.197 1.00 19.47 . 1 1454 193 . ATOM C CA TYR A 193 . 18.458 91.848 57.509 1.00 15.91 . 1 1455 193 . ATOM C C TYR A 193 . 17.327 91.853 56.506 1.00 16.38 . 1 1456 193 . ATOM O O TYR A 193 . 17.504 92.242 55.352 1.00 18.15 . 1 1457 193 . ATOM C CB TYR A 193 . 19.238 93.156 57.394 1.00 14.31 . 1 1458 193 . ATOM C CG TYR A 193 . 20.339 93.297 58.430 1.00 17.65 . 1 1459 193 . ATOM C CD1 TYR A 193 . 20.079 93.850 59.687 1.00 6.54 . 1 1460 193 . ATOM C CD2 TYR A 193 . 21.634 92.868 58.156 1.00 18.16 . 1 1461 193 . ATOM C CE1 TYR A 193 . 21.067 93.969 60.635 1.00 8.12 . 1 1462 193 . ATOM C CE2 TYR A 193 . 22.639 92.989 59.105 1.00 17.81 . 1 1463 193 . ATOM C CZ TYR A 193 . 22.348 93.541 60.343 1.00 14.21 . 1 1464 193 . ATOM O OH TYR A 193 . 23.358 93.683 61.269 1.00 9.84 . 1 1465 194 . ATOM N N THR A 194 . 16.193 91.305 56.913 1.00 12.68 . 1 1466 194 . ATOM C CA THR A 194 . 15.029 91.287 56.048 1.00 10.28 . 1 1467 194 . ATOM C C THR A 194 . 14.458 92.712 56.112 1.00 11.92 . 1 1468 194 . ATOM O O THR A 194 . 14.966 93.568 56.855 1.00 8.94 . 1 1469 194 . ATOM C CB THR A 194 . 13.950 90.285 56.548 1.00 11.58 . 1 1470 194 . ATOM O OG1 THR A 194 . 13.417 90.735 57.799 1.00 21.18 . 1 1471 194 . ATOM C CG2 THR A 194 . 14.526 88.918 56.752 1.00 1.19 . 1 1472 195 . ATOM N N MET A 195 . 13.397 92.972 55.356 1.00 11.28 . 1 1473 195 . ATOM C CA MET A 195 . 12.811 94.309 55.383 1.00 17.54 . 1 1474 195 . ATOM C C MET A 195 . 12.321 94.714 56.779 1.00 22.76 . 1 1475 195 . ATOM O O MET A 195 . 12.218 95.909 57.073 1.00 22.05 . 1 1476 195 . ATOM C CB MET A 195 . 11.692 94.453 54.349 1.00 16.64 . 1 1477 195 . ATOM C CG MET A 195 . 12.179 94.428 52.897 1.00 15.92 . 1 1478 195 . ATOM S SD MET A 195 . 13.377 95.730 52.503 1.00 20.19 . 1 1479 195 . ATOM C CE MET A 195 . 12.451 97.181 53.027 1.00 15.38 . 1 1480 196 . ATOM N N HIS A 196 . 12.037 93.728 57.638 1.00 21.67 . 1 1481 196 . ATOM C CA HIS A 196 . 11.587 94.023 58.992 1.00 18.05 . 1 1482 196 . ATOM C C HIS A 196 . 12.674 94.771 59.736 1.00 15.63 . 1 1483 196 . ATOM O O HIS A 196 . 12.399 95.765 60.387 1.00 15.55 . 1 1484 196 . ATOM C CB HIS A 196 . 11.250 92.752 59.767 1.00 18.54 . 1 1485 196 . ATOM C CG HIS A 196 . 10.906 93.001 61.210 1.00 21.23 . 1 1486 196 . ATOM N ND1 HIS A 196 . 9.735 93.615 61.614 1.00 16.07 . 1 1487 196 . ATOM C CD2 HIS A 196 . 11.591 92.719 62.345 1.00 19.25 . 1 1488 196 . ATOM C CE1 HIS A 196 . 9.714 93.698 62.931 1.00 18.22 . 1 1489 196 . ATOM N NE2 HIS A 196 . 10.828 93.163 63.400 1.00 21.33 . 1 1490 197 . ATOM N N GLU A 197 . 13.899 94.263 59.659 1.00 17.03 . 1 1491 197 . ATOM C CA GLU A 197 . 15.026 94.895 60.323 1.00 15.06 . 1 1492 197 . ATOM C C GLU A 197 . 15.339 96.210 59.673 1.00 13.56 . 1 1493 197 . ATOM O O GLU A 197 . 15.743 97.145 60.359 1.00 16.54 . 1 1494 197 . ATOM C CB GLU A 197 . 16.279 94.015 60.323 1.00 15.87 . 1 1495 197 . ATOM C CG GLU A 197 . 16.204 92.846 61.281 1.00 17.57 . 1 1496 197 . ATOM C CD GLU A 197 . 15.336 91.700 60.767 1.00 25.26 . 1 1497 197 . ATOM O OE1 GLU A 197 . 15.240 91.521 59.529 1.00 19.53 . 1 1498 197 . ATOM O OE2 GLU A 197 . 14.771 90.964 61.612 1.00 26.99 . 1 1499 198 . ATOM N N VAL A 198 . 15.146 96.303 58.358 1.00 11.82 . 1 1500 198 . ATOM C CA VAL A 198 . 15.425 97.569 57.682 1.00 15.26 . 1 1501 198 . ATOM C C VAL A 198 . 14.421 98.607 58.168 1.00 15.11 . 1 1502 198 . ATOM O O VAL A 198 . 14.787 99.730 58.499 1.00 15.93 . 1 1503 198 . ATOM C CB VAL A 198 . 15.379 97.460 56.139 1.00 17.34 . 1 1504 198 . ATOM C CG1 VAL A 198 . 15.755 98.809 55.510 1.00 14.87 . 1 1505 198 . ATOM C CG2 VAL A 198 . 16.335 96.366 55.651 1.00 15.16 . 1 1506 199 . ATOM N N ASP A 199 . 13.163 98.202 58.272 1.00 16.60 . 1 1507 199 . ATOM C CA ASP A 199 . 12.123 99.096 58.741 1.00 12.79 . 1 1508 199 . ATOM C C ASP A 199 . 12.298 99.414 60.205 1.00 16.21 . 1 1509 199 . ATOM O O ASP A 199 . 12.115 100.547 60.617 1.00 20.05 . 1 1510 199 . ATOM C CB ASP A 199 . 10.741 98.497 58.521 1.00 9.32 . 1 1511 199 . ATOM C CG ASP A 199 . 10.256 98.658 57.100 1.00 18.53 . 1 1512 199 . ATOM O OD1 ASP A 199 . 10.503 99.722 56.513 1.00 21.91 . 1 1513 199 . ATOM O OD2 ASP A 199 . 9.608 97.735 56.561 1.00 22.14 . 1 1514 200 . ATOM N N ARG A 200 . 12.699 98.423 60.985 1.00 20.49 . 1 1515 200 . ATOM C CA ARG A 200 . 12.866 98.596 62.423 1.00 18.50 . 1 1516 200 . ATOM C C ARG A 200 . 14.126 99.334 62.833 1.00 17.27 . 1 1517 200 . ATOM O O ARG A 200 . 14.066 100.246 63.650 1.00 19.18 . 1 1518 200 . ATOM C CB ARG A 200 . 12.839 97.237 63.105 1.00 20.46 . 1 1519 200 . ATOM C CG ARG A 200 . 12.513 97.276 64.572 1.00 17.83 . 1 1520 200 . ATOM C CD ARG A 200 . 12.358 95.870 65.088 1.00 6.55 . 1 1521 200 . ATOM N NE ARG A 200 . 11.896 95.859 66.471 1.00 24.41 . 1 1522 200 . ATOM C CZ ARG A 200 . 11.126 94.904 67.004 1.00 30.38 . 1 1523 200 . ATOM N NH1 ARG A 200 . 10.713 93.869 66.274 1.00 24.74 . 1 1524 200 . ATOM N NH2 ARG A 200 . 10.778 94.980 68.283 1.00 29.76 . 1 1525 201 . ATOM N N LEU A 201 . 15.264 98.941 62.280 1.00 12.68 . 1 1526 201 . ATOM C CA LEU A 201 . 16.528 99.577 62.630 1.00 15.42 . 1 1527 201 . ATOM C C LEU A 201 . 16.910 100.776 61.784 1.00 15.49 . 1 1528 201 . ATOM O O LEU A 201 . 17.586 101.678 62.269 1.00 19.14 . 1 1529 201 . ATOM C CB LEU A 201 . 17.671 98.577 62.528 1.00 14.73 . 1 1530 201 . ATOM C CG LEU A 201 . 17.485 97.229 63.199 1.00 6.63 . 1 1531 201 . ATOM C CD1 LEU A 201 . 18.699 96.395 62.929 1.00 2.80 . 1 1532 201 . ATOM C CD2 LEU A 201 . 17.273 97.436 64.676 1.00 4.17 . 1 1533 202 . ATOM N N GLY A 202 . 16.516 100.754 60.515 1.00 12.08 . 1 1534 202 . ATOM C CA GLY A 202 . 16.887 101.811 59.594 1.00 8.51 . 1 1535 202 . ATOM C C GLY A 202 . 18.128 101.385 58.806 1.00 12.51 . 1 1536 202 . ATOM O O GLY A 202 . 19.027 100.739 59.352 1.00 12.49 . 1 1537 203 . ATOM N N MET A 203 . 18.191 101.764 57.534 1.00 12.90 . 1 1538 203 . ATOM C CA MET A 203 . 19.300 101.396 56.672 1.00 11.03 . 1 1539 203 . ATOM C C MET A 203 . 20.658 101.778 57.233 1.00 14.87 . 1 1540 203 . ATOM O O MET A 203 . 21.634 101.045 57.048 1.00 20.17 . 1 1541 203 . ATOM C CB MET A 203 . 19.103 102.002 55.273 1.00 12.69 . 1 1542 203 . ATOM C CG MET A 203 . 20.071 101.509 54.223 1.00 18.37 . 1 1543 203 . ATOM S SD MET A 203 . 20.024 99.733 54.060 1.00 21.56 . 1 1544 203 . ATOM C CE MET A 203 . 19.074 99.517 52.651 1.00 17.00 . 1 1545 204 . ATOM N N THR A 204 . 20.720 102.907 57.932 1.00 12.31 . 1 1546 204 . ATOM C CA THR A 204 . 21.979 103.382 58.492 1.00 14.61 . 1 1547 204 . ATOM C C THR A 204 . 22.566 102.394 59.479 1.00 21.94 . 1 1548 204 . ATOM O O THR A 204 . 23.739 102.036 59.380 1.00 24.81 . 1 1549 204 . ATOM C CB THR A 204 . 21.820 104.738 59.191 1.00 10.00 . 1 1550 204 . ATOM O OG1 THR A 204 . 21.336 105.706 58.253 1.00 15.59 . 1 1551 204 . ATOM C CG2 THR A 204 . 23.156 105.205 59.750 1.00 9.39 . 1 1552 205 . ATOM N N ARG A 205 . 21.746 101.961 60.435 1.00 23.82 . 1 1553 205 . ATOM C CA ARG A 205 . 22.179 100.994 61.438 1.00 18.74 . 1 1554 205 . ATOM C C ARG A 205 . 22.474 99.613 60.833 1.00 21.31 . 1 1555 205 . ATOM O O ARG A 205 . 23.408 98.933 61.253 1.00 19.89 . 1 1556 205 . ATOM C CB ARG A 205 . 21.140 100.901 62.541 1.00 14.50 . 1 1557 205 . ATOM C CG ARG A 205 . 21.383 99.788 63.501 1.00 12.93 . 1 1558 205 . ATOM C CD ARG A 205 . 20.682 100.038 64.793 1.00 18.91 . 1 1559 205 . ATOM N NE ARG A 205 . 20.782 98.855 65.633 1.00 29.58 . 1 1560 205 . ATOM C CZ ARG A 205 . 19.962 98.571 66.640 1.00 33.69 . 1 1561 205 . ATOM N NH1 ARG A 205 . 18.971 99.407 66.954 1.00 34.72 . 1 1562 205 . ATOM N NH2 ARG A 205 . 20.098 97.415 67.287 1.00 33.33 . 1 1563 206 . ATOM N N VAL A 206 . 21.676 99.210 59.851 1.00 16.83 . 1 1564 206 . ATOM C CA VAL A 206 . 21.883 97.945 59.177 1.00 20.81 . 1 1565 206 . ATOM C C VAL A 206 . 23.247 97.965 58.485 1.00 22.82 . 1 1566 206 . ATOM O O VAL A 206 . 24.018 97.001 58.597 1.00 26.34 . 1 1567 206 . ATOM C CB VAL A 206 . 20.798 97.709 58.120 1.00 22.25 . 1 1568 206 . ATOM C CG1 VAL A 206 . 21.186 96.566 57.175 1.00 11.91 . 1 1569 206 . ATOM C CG2 VAL A 206 . 19.482 97.433 58.810 1.00 23.64 . 1 1570 207 . ATOM N N MET A 207 . 23.555 99.073 57.807 1.00 19.67 . 1 1571 207 . ATOM C CA MET A 207 . 24.821 99.201 57.088 1.00 20.86 . 1 1572 207 . ATOM C C MET A 207 . 26.007 99.320 58.029 1.00 22.41 . 1 1573 207 . ATOM O O MET A 207 . 27.066 98.728 57.788 1.00 26.96 . 1 1574 207 . ATOM C CB MET A 207 . 24.784 100.374 56.114 1.00 18.53 . 1 1575 207 . ATOM C CG MET A 207 . 23.863 100.150 54.919 1.00 21.87 . 1 1576 207 . ATOM S SD MET A 207 . 24.208 98.612 54.023 1.00 23.60 . 1 1577 207 . ATOM C CE MET A 207 . 25.882 98.797 53.680 1.00 23.43 . 1 1578 208 . ATOM N N GLU A 208 . 25.817 100.053 59.120 1.00 16.83 . 1 1579 208 . ATOM C CA GLU A 208 . 26.865 100.213 60.121 1.00 14.33 . 1 1580 208 . ATOM C C GLU A 208 . 27.229 98.855 60.694 1.00 14.53 . 1 1581 208 . ATOM O O GLU A 208 . 28.406 98.505 60.772 1.00 15.14 . 1 1582 208 . ATOM C CB GLU A 208 . 26.384 101.105 61.272 1.00 15.14 . 1 1583 208 . ATOM C CG GLU A 208 . 26.409 102.588 60.991 1.00 15.36 . 1 1584 208 . ATOM C CD GLU A 208 . 25.857 103.416 62.137 1.00 22.01 . 1 1585 208 . ATOM O OE1 GLU A 208 . 25.234 102.841 63.058 1.00 19.49 . 1 1586 208 . ATOM O OE2 GLU A 208 . 26.042 104.656 62.110 1.00 35.68 . 1 1587 209 . ATOM N N GLU A 209 . 26.202 98.104 61.100 1.00 13.13 . 1 1588 209 . ATOM C CA GLU A 209 . 26.388 96.777 61.682 1.00 12.56 . 1 1589 209 . ATOM C C GLU A 209 . 26.993 95.807 60.677 1.00 17.05 . 1 1590 209 . ATOM O O GLU A 209 . 27.871 95.011 61.017 1.00 21.40 . 1 1591 209 . ATOM C CB GLU A 209 . 25.063 96.232 62.195 1.00 9.26 . 1 1592 209 . ATOM C CG GLU A 209 . 24.506 96.967 63.404 1.00 7.85 . 1 1593 209 . ATOM C CD GLU A 209 . 23.248 96.321 63.975 1.00 16.21 . 1 1594 209 . ATOM O OE1 GLU A 209 . 22.828 95.240 63.490 1.00 18.38 . 1 1595 209 . ATOM O OE2 GLU A 209 . 22.679 96.907 64.920 1.00 18.05 . 1 1596 210 . ATOM N N THR A 210 . 26.550 95.915 59.431 1.00 17.31 . 1 1597 210 . ATOM C CA THR A 210 . 27.028 95.060 58.367 1.00 19.05 . 1 1598 210 . ATOM C C THR A 210 . 28.488 95.279 58.074 1.00 19.35 . 1 1599 210 . ATOM O O THR A 210 . 29.258 94.325 57.974 1.00 20.86 . 1 1600 210 . ATOM C CB THR A 210 . 26.218 95.298 57.093 1.00 14.92 . 1 1601 210 . ATOM O OG1 THR A 210 . 24.942 94.671 57.247 1.00 12.79 . 1 1602 210 . ATOM C CG2 THR A 210 . 26.931 94.730 55.876 1.00 14.13 . 1 1603 211 . ATOM N N ILE A 211 . 28.857 96.546 57.955 1.00 16.96 . 1 1604 211 . ATOM C CA ILE A 211 . 30.222 96.916 57.637 1.00 19.01 . 1 1605 211 . ATOM C C ILE A 211 . 31.177 96.558 58.756 1.00 16.99 . 1 1606 211 . ATOM O O ILE A 211 . 32.248 96.021 58.527 1.00 17.70 . 1 1607 211 . ATOM C CB ILE A 211 . 30.298 98.414 57.289 1.00 18.12 . 1 1608 211 . ATOM C CG1 ILE A 211 . 29.513 98.671 55.995 1.00 8.45 . 1 1609 211 . ATOM C CG2 ILE A 211 . 31.746 98.872 57.170 1.00 11.41 . 1 1610 211 . ATOM C CD1 ILE A 211 . 29.378 100.114 55.659 1.00 7.27 . 1 1611 212 . ATOM N N ALA A 212 . 30.757 96.808 59.977 1.00 15.29 . 1 1612 212 . ATOM C CA ALA A 212 . 31.590 96.487 61.111 1.00 16.66 . 1 1613 212 . ATOM C C ALA A 212 . 31.794 94.972 61.219 1.00 20.40 . 1 1614 212 . ATOM O O ALA A 212 . 32.902 94.511 61.446 1.00 24.23 . 1 1615 212 . ATOM C CB ALA A 212 . 30.957 97.033 62.371 1.00 13.29 . 1 1616 213 . ATOM N N TYR A 213 . 30.720 94.212 61.027 1.00 22.93 . 1 1617 213 . ATOM C CA TYR A 213 . 30.746 92.756 61.115 1.00 26.20 . 1 1618 213 . ATOM C C TYR A 213 . 31.750 92.132 60.151 1.00 28.84 . 1 1619 213 . ATOM O O TYR A 213 . 32.622 91.358 60.553 1.00 34.42 . 1 1620 213 . ATOM C CB TYR A 213 . 29.337 92.218 60.829 1.00 24.01 . 1 1621 213 . ATOM C CG TYR A 213 . 29.204 90.711 60.832 1.00 24.41 . 1 1622 213 . ATOM C CD1 TYR A 213 . 28.994 90.015 62.020 1.00 24.52 . 1 1623 213 . ATOM C CD2 TYR A 213 . 29.315 89.977 59.646 1.00 25.47 . 1 1624 213 . ATOM C CE1 TYR A 213 . 28.907 88.638 62.033 1.00 18.69 . 1 1625 213 . ATOM C CE2 TYR A 213 . 29.234 88.598 59.652 1.00 25.32 . 1 1626 213 . ATOM C CZ TYR A 213 . 29.042 87.937 60.853 1.00 24.06 . 1 1627 213 . ATOM O OH TYR A 213 . 29.070 86.565 60.881 1.00 23.19 . 1 1628 214 . ATOM N N LEU A 214 . 31.612 92.466 58.877 1.00 27.90 . 1 1629 214 . ATOM C CA LEU A 214 . 32.485 91.924 57.855 1.00 26.36 . 1 1630 214 . ATOM C C LEU A 214 . 33.912 92.431 58.006 1.00 26.92 . 1 1631 214 . ATOM O O LEU A 214 . 34.865 91.660 57.926 1.00 24.62 . 1 1632 214 . ATOM C CB LEU A 214 . 31.948 92.278 56.464 1.00 24.35 . 1 1633 214 . ATOM C CG LEU A 214 . 30.633 91.614 56.060 1.00 26.08 . 1 1634 214 . ATOM C CD1 LEU A 214 . 30.205 92.106 54.691 1.00 26.89 . 1 1635 214 . ATOM C CD2 LEU A 214 . 30.810 90.109 56.051 1.00 25.90 . 1 1636 215 . ATOM N N LYS A 215 . 34.056 93.725 58.262 1.00 28.34 . 1 1637 215 . ATOM C CA LYS A 215 . 35.378 94.329 58.392 1.00 30.64 . 1 1638 215 . ATOM C C LYS A 215 . 36.183 93.656 59.509 1.00 31.84 . 1 1639 215 . ATOM O O LYS A 215 . 37.409 93.540 59.434 1.00 33.05 . 1 1640 215 . ATOM C CB LYS A 215 . 35.243 95.840 58.630 1.00 27.98 . 1 1641 215 . ATOM C CG LYS A 215 . 36.537 96.609 58.559 1.00 31.69 . 1 1642 215 . ATOM C CD LYS A 215 . 36.398 97.988 59.192 1.00 40.33 . 1 1643 215 . ATOM C CE LYS A 215 . 35.965 99.059 58.192 1.00 44.41 . 1 1644 215 . ATOM N NZ LYS A 215 . 37.072 99.449 57.269 1.00 45.88 . 1 1645 216 . ATOM N N GLU A 216 . 35.475 93.142 60.507 1.00 36.17 . 1 1646 216 . ATOM C CA GLU A 216 . 36.104 92.483 61.639 1.00 36.77 . 1 1647 216 . ATOM C C GLU A 216 . 36.530 91.037 61.384 1.00 35.83 . 1 1648 216 . ATOM O O GLU A 216 . 37.178 90.428 62.237 1.00 37.46 . 1 1649 216 . ATOM C CB GLU A 216 . 35.172 92.516 62.843 1.00 39.31 . 1 1650 216 . ATOM C CG GLU A 216 . 35.871 92.192 64.145 1.00 55.63 . 1 1651 216 . ATOM C CD GLU A 216 . 34.923 91.782 65.246 1.00 64.86 . 1 1652 216 . ATOM O OE1 GLU A 216 . 33.809 92.349 65.320 1.00 71.40 . 1 1653 216 . ATOM O OE2 GLU A 216 . 35.292 90.883 66.037 1.00 67.82 . 1 1654 217 . ATOM N N ARG A 217 . 36.201 90.479 60.222 1.00 31.44 . 1 1655 217 . ATOM C CA ARG A 217 . 36.577 89.090 59.966 1.00 26.35 . 1 1656 217 . ATOM C C ARG A 217 . 36.806 88.647 58.522 1.00 25.15 . 1 1657 217 . ATOM O O ARG A 217 . 36.837 87.454 58.230 1.00 26.22 . 1 1658 217 . ATOM C CB ARG A 217 . 35.570 88.164 60.642 1.00 22.53 . 1 1659 217 . ATOM C CG ARG A 217 . 34.196 88.190 60.037 1.00 27.48 . 1 1660 217 . ATOM C CD ARG A 217 . 33.158 87.834 61.073 1.00 29.37 . 1 1661 217 . ATOM N NE ARG A 217 . 32.998 88.913 62.040 1.00 30.84 . 1 1662 217 . ATOM C CZ ARG A 217 . 32.247 88.826 63.126 1.00 32.70 . 1 1663 217 . ATOM N NH1 ARG A 217 . 31.597 87.696 63.385 1.00 34.68 . 1 1664 217 . ATOM N NH2 ARG A 217 . 32.099 89.882 63.919 1.00 31.91 . 1 1665 218 . ATOM N N THR A 218 . 36.971 89.598 57.616 1.00 21.57 . 1 1666 218 . ATOM C CA THR A 218 . 37.212 89.253 56.220 1.00 22.39 . 1 1667 218 . ATOM C C THR A 218 . 38.404 90.040 55.706 1.00 23.16 . 1 1668 218 . ATOM O O THR A 218 . 38.859 90.991 56.350 1.00 27.79 . 1 1669 218 . ATOM C CB THR A 218 . 35.999 89.558 55.315 1.00 17.98 . 1 1670 218 . ATOM O OG1 THR A 218 . 35.728 90.965 55.327 1.00 23.16 . 1 1671 218 . ATOM C CG2 THR A 218 . 34.776 88.796 55.779 1.00 14.18 . 1 1672 219 . ATOM N N ASP A 219 . 38.924 89.640 54.554 1.00 17.18 . 1 1673 219 . ATOM C CA ASP A 219 . 40.048 90.348 53.997 1.00 19.12 . 1 1674 219 . ATOM C C ASP A 219 . 39.709 90.940 52.627 1.00 23.04 . 1 1675 219 . ATOM O O ASP A 219 . 40.565 91.511 51.943 1.00 26.36 . 1 1676 219 . ATOM C CB ASP A 219 . 41.263 89.428 53.947 1.00 20.88 . 1 1677 219 . ATOM C CG ASP A 219 . 41.096 88.298 52.988 1.00 24.99 . 1 1678 219 . ATOM O OD1 ASP A 219 . 39.948 87.876 52.750 1.00 25.14 . 1 1679 219 . ATOM O OD2 ASP A 219 . 42.133 87.832 52.476 1.00 28.95 . 1 1680 220 . ATOM N N GLY A 220 . 38.438 90.828 52.262 1.00 19.71 . 1 1681 220 . ATOM C CA GLY A 220 . 37.954 91.350 51.003 1.00 18.70 . 1 1682 220 . ATOM C C GLY A 220 . 36.457 91.160 51.034 1.00 23.18 . 1 1683 220 . ATOM O O GLY A 220 . 35.993 90.194 51.638 1.00 20.76 . 1 1684 221 . ATOM N N VAL A 221 . 35.694 92.092 50.461 1.00 21.11 . 1 1685 221 . ATOM C CA VAL A 221 . 34.238 91.944 50.442 1.00 22.05 . 1 1686 221 . ATOM C C VAL A 221 . 33.647 92.073 49.042 1.00 20.97 . 1 1687 221 . ATOM O O VAL A 221 . 33.940 93.034 48.330 1.00 21.81 . 1 1688 221 . ATOM C CB VAL A 221 . 33.545 92.951 51.376 1.00 17.51 . 1 1689 221 . ATOM C CG1 VAL A 221 . 32.033 92.871 51.190 1.00 6.13 . 1 1690 221 . ATOM C CG2 VAL A 221 . 33.927 92.649 52.828 1.00 19.70 . 1 1691 222 . ATOM N N HIS A 222 . 32.855 91.080 48.642 1.00 16.99 . 1 1692 222 . ATOM C CA HIS A 222 . 32.204 91.102 47.333 1.00 21.39 . 1 1693 222 . ATOM C C HIS A 222 . 30.750 91.570 47.449 1.00 21.79 . 1 1694 222 . ATOM O O HIS A 222 . 29.986 91.005 48.241 1.00 23.62 . 1 1695 222 . ATOM C CB HIS A 222 . 32.249 89.718 46.685 1.00 16.05 . 1 1696 222 . ATOM C CG HIS A 222 . 31.407 89.597 45.454 1.00 16.67 . 1 1697 222 . ATOM N ND1 HIS A 222 . 31.745 90.176 44.248 1.00 19.30 . 1 1698 222 . ATOM C CD2 HIS A 222 . 30.229 88.963 45.244 1.00 22.40 . 1 1699 222 . ATOM C CE1 HIS A 222 . 30.812 89.909 43.349 1.00 18.18 . 1 1700 222 . ATOM N NE2 HIS A 222 . 29.880 89.173 43.929 1.00 18.94 . 1 1701 223 . ATOM N N LEU A 223 . 30.389 92.616 46.695 1.00 18.33 . 1 1702 223 . ATOM C CA LEU A 223 . 29.016 93.141 46.682 1.00 14.01 . 1 1703 223 . ATOM C C LEU A 223 . 28.211 92.510 45.560 1.00 11.96 . 1 1704 223 . ATOM O O LEU A 223 . 28.488 92.724 44.387 1.00 13.06 . 1 1705 223 . ATOM C CB LEU A 223 . 28.987 94.659 46.487 1.00 16.54 . 1 1706 223 . ATOM C CG LEU A 223 . 27.583 95.275 46.385 1.00 14.50 . 1 1707 223 . ATOM C CD1 LEU A 223 . 26.815 95.114 47.702 1.00 14.23 . 1 1708 223 . ATOM C CD2 LEU A 223 . 27.693 96.727 46.021 1.00 1.69 . 1 1709 224 . ATOM N N SER A 224 . 27.236 91.696 45.924 1.00 14.87 . 1 1710 224 . ATOM C CA SER A 224 . 26.414 91.052 44.918 1.00 19.33 . 1 1711 224 . ATOM C C SER A 224 . 25.081 91.770 44.985 1.00 18.92 . 1 1712 224 . ATOM O O SER A 224 . 24.219 91.426 45.814 1.00 18.88 . 1 1713 224 . ATOM C CB SER A 224 . 26.257 89.553 45.210 1.00 21.40 . 1 1714 224 . ATOM O OG SER A 224 . 25.699 88.886 44.092 1.00 13.11 . 1 1715 225 . ATOM N N LEU A 225 . 24.938 92.798 44.148 1.00 12.73 . 1 1716 225 . ATOM C CA LEU A 225 . 23.715 93.578 44.151 1.00 16.38 . 1 1717 225 . ATOM C C LEU A 225 . 22.661 93.202 43.111 1.00 16.17 . 1 1718 225 . ATOM O O LEU A 225 . 22.855 93.362 41.895 1.00 13.88 . 1 1719 225 . ATOM C CB LEU A 225 . 24.035 95.080 44.116 1.00 13.01 . 1 1720 225 . ATOM C CG LEU A 225 . 22.843 95.974 44.485 1.00 14.58 . 1 1721 225 . ATOM C CD1 LEU A 225 . 23.270 97.248 45.209 1.00 14.15 . 1 1722 225 . ATOM C CD2 LEU A 225 . 22.054 96.302 43.250 1.00 14.08 . 1 1723 226 . ATOM N N ASP A 226 . 21.542 92.687 43.615 1.00 13.40 . 1 1724 226 . ATOM C CA ASP A 226 . 20.407 92.307 42.774 1.00 14.34 . 1 1725 226 . ATOM C C ASP A 226 . 19.438 93.489 42.774 1.00 9.64 . 1 1726 226 . ATOM O O ASP A 226 . 18.943 93.906 43.820 1.00 8.20 . 1 1727 226 . ATOM C CB ASP A 226 . 19.723 91.052 43.338 1.00 15.41 . 1 1728 226 . ATOM C CG ASP A 226 . 18.549 90.547 42.473 1.00 12.79 . 1 1729 226 . ATOM O OD1 ASP A 226 . 18.031 91.292 41.616 1.00 13.34 . 1 1730 226 . ATOM O OD2 ASP A 226 . 18.110 89.393 42.684 1.00 14.89 . 1 1731 227 . ATOM N N LEU A 227 . 19.168 94.025 41.592 1.00 12.06 . 1 1732 227 . ATOM C CA LEU A 227 . 18.267 95.158 41.466 1.00 17.78 . 1 1733 227 . ATOM C C LEU A 227 . 16.853 94.950 42.022 1.00 17.82 . 1 1734 227 . ATOM O O LEU A 227 . 16.200 95.931 42.364 1.00 19.09 . 1 1735 227 . ATOM C CB LEU A 227 . 18.226 95.659 40.014 1.00 19.89 . 1 1736 227 . ATOM C CG LEU A 227 . 19.269 96.717 39.608 1.00 18.23 . 1 1737 227 . ATOM C CD1 LEU A 227 . 19.139 97.936 40.530 1.00 11.04 . 1 1738 227 . ATOM C CD2 LEU A 227 . 20.699 96.159 39.658 1.00 16.25 . 1 1739 228 . ATOM N N ASP A 228 . 16.385 93.700 42.132 1.00 20.10 . 1 1740 228 . ATOM C CA ASP A 228 . 15.045 93.444 42.687 1.00 18.89 . 1 1741 228 . ATOM C C ASP A 228 . 15.003 93.644 44.204 1.00 17.10 . 1 1742 228 . ATOM O O ASP A 228 . 13.953 93.481 44.847 1.00 16.75 . 1 1743 228 . ATOM C CB ASP A 228 . 14.443 92.078 42.252 1.00 15.86 . 1 1744 228 . ATOM C CG ASP A 228 . 15.106 90.871 42.901 1.00 17.74 . 1 1745 228 . ATOM O OD1 ASP A 228 . 15.609 90.974 44.032 1.00 20.51 . 1 1746 228 . ATOM O OD2 ASP A 228 . 15.100 89.786 42.281 1.00 16.87 . 1 1747 229 . ATOM N N GLY A 229 . 16.166 93.984 44.760 1.00 12.55 . 1 1748 229 . ATOM C CA GLY A 229 . 16.284 94.258 46.178 1.00 4.04 . 1 1749 229 . ATOM C C GLY A 229 . 15.602 95.584 46.427 1.00 9.25 . 1 1750 229 . ATOM O O GLY A 229 . 15.249 95.902 47.564 1.00 10.19 . 1 1751 230 . ATOM N N LEU A 230 . 15.499 96.405 45.376 1.00 12.64 . 1 1752 230 . ATOM C CA LEU A 230 . 14.809 97.695 45.460 1.00 11.39 . 1 1753 230 . ATOM C C LEU A 230 . 13.326 97.430 45.161 1.00 14.05 . 1 1754 230 . ATOM O O LEU A 230 . 12.958 96.399 44.579 1.00 15.08 . 1 1755 230 . ATOM C CB LEU A 230 . 15.353 98.719 44.450 1.00 5.86 . 1 1756 230 . ATOM C CG LEU A 230 . 16.665 99.458 44.724 1.00 12.71 . 1 1757 230 . ATOM C CD1 LEU A 230 . 17.867 98.569 44.427 1.00 11.51 . 1 1758 230 . ATOM C CD2 LEU A 230 . 16.727 100.712 43.877 1.00 5.71 . 1 1759 231 . ATOM N N ASP A 231 . 12.477 98.357 45.575 1.00 13.89 . 1 1760 231 . ATOM C CA ASP A 231 . 11.064 98.219 45.337 1.00 17.83 . 1 1761 231 . ATOM C C ASP A 231 . 10.777 98.264 43.849 1.00 15.53 . 1 1762 231 . ATOM O O ASP A 231 . 11.398 99.008 43.111 1.00 17.28 . 1 1763 231 . ATOM C CB ASP A 231 . 10.296 99.337 46.024 1.00 17.54 . 1 1764 231 . ATOM C CG ASP A 231 . 8.819 99.061 46.060 1.00 14.99 . 1 1765 231 . ATOM O OD1 ASP A 231 . 8.416 98.186 46.862 1.00 11.97 . 1 1766 231 . ATOM O OD2 ASP A 231 . 8.079 99.667 45.253 1.00 4.56 . 1 1767 232 . ATOM N N PRO A 232 . 9.830 97.448 43.389 1.00 13.98 . 1 1768 232 . ATOM C CA PRO A 232 . 9.476 97.422 41.970 1.00 13.75 . 1 1769 232 . ATOM C C PRO A 232 . 9.103 98.798 41.422 1.00 15.61 . 1 1770 232 . ATOM O O PRO A 232 . 9.102 98.994 40.214 1.00 20.72 . 1 1771 232 . ATOM C CB PRO A 232 . 8.278 96.484 41.949 1.00 19.05 . 1 1772 232 . ATOM C CG PRO A 232 . 8.600 95.515 43.066 1.00 14.42 . 1 1773 232 . ATOM C CD PRO A 232 . 9.097 96.415 44.147 1.00 9.93 . 1 1774 233 . ATOM N N SER A 233 . 8.760 99.739 42.301 1.00 11.80 . 1 1775 233 . ATOM C CA SER A 233 . 8.404 101.087 41.862 1.00 12.07 . 1 1776 233 . ATOM C C SER A 233 . 9.665 101.857 41.491 1.00 16.64 . 1 1777 233 . ATOM O O SER A 233 . 9.630 102.751 40.642 1.00 20.81 . 1 1778 233 . ATOM C CB SER A 233 . 7.657 101.842 42.956 1.00 6.59 . 1 1779 233 . ATOM O OG SER A 233 . 8.490 102.030 44.079 1.00 21.62 . 1 1780 234 . ATOM N N ASP A 234 . 10.759 101.537 42.181 1.00 15.57 . 1 1781 234 . ATOM C CA ASP A 234 . 12.049 102.157 41.928 1.00 17.27 . 1 1782 234 . ATOM C C ASP A 234 . 12.820 101.384 40.857 1.00 18.16 . 1 1783 234 . ATOM O O ASP A 234 . 13.468 101.987 39.996 1.00 20.35 . 1 1784 234 . ATOM C CB ASP A 234 . 12.855 102.224 43.215 1.00 22.95 . 1 1785 234 . ATOM C CG ASP A 234 . 12.164 103.048 44.280 1.00 29.93 . 1 1786 234 . ATOM O OD1 ASP A 234 . 12.030 104.266 44.065 1.00 32.79 . 1 1787 234 . ATOM O OD2 ASP A 234 . 11.728 102.486 45.314 1.00 36.17 . 1 1788 235 . ATOM N N ALA A 235 . 12.721 100.055 40.895 1.00 14.91 . 1 1789 235 . ATOM C CA ALA A 235 . 13.388 99.187 39.925 1.00 14.48 . 1 1790 235 . ATOM C C ALA A 235 . 12.361 98.236 39.296 1.00 16.83 . 1 1791 235 . ATOM O O ALA A 235 . 12.323 97.044 39.610 1.00 14.73 . 1 1792 235 . ATOM C CB ALA A 235 . 14.476 98.403 40.601 1.00 13.35 . 1 1793 236 . ATOM N N PRO A 236 . 11.531 98.753 38.371 1.00 15.80 . 1 1794 236 . ATOM C CA PRO A 236 . 10.502 97.943 37.705 1.00 14.70 . 1 1795 236 . ATOM C C PRO A 236 . 10.993 96.829 36.786 1.00 14.86 . 1 1796 236 . ATOM O O PRO A 236 . 10.346 95.788 36.689 1.00 18.55 . 1 1797 236 . ATOM C CB PRO A 236 . 9.686 98.993 36.940 1.00 15.75 . 1 1798 236 . ATOM C CG PRO A 236 . 10.707 100.084 36.648 1.00 12.92 . 1 1799 236 . ATOM C CD PRO A 236 . 11.483 100.160 37.922 1.00 13.71 . 1 1800 237 . ATOM N N GLY A 237 . 12.139 97.045 36.140 1.00 13.06 . 1 1801 237 . ATOM C CA GLY A 237 . 12.693 96.067 35.209 1.00 12.72 . 1 1802 237 . ATOM C C GLY A 237 . 13.439 94.872 35.778 1.00 18.93 . 1 1803 237 . ATOM O O GLY A 237 . 14.642 94.724 35.549 1.00 23.03 . 1 1804 238 . ATOM N N VAL A 238 . 12.727 94.010 36.508 1.00 15.65 . 1 1805 238 . ATOM C CA VAL A 238 . 13.315 92.801 37.105 1.00 14.05 . 1 1806 238 . ATOM C C VAL A 238 . 12.349 91.650 36.834 1.00 10.53 . 1 1807 238 . ATOM O O VAL A 238 . 11.150 91.868 36.767 1.00 14.68 . 1 1808 238 . ATOM C CB VAL A 238 . 13.600 92.943 38.648 1.00 8.90 . 1 1809 238 . ATOM C CG1 VAL A 238 . 14.615 94.017 38.895 1.00 14.07 . 1 1810 238 . ATOM C CG2 VAL A 238 . 12.343 93.253 39.416 1.00 9.46 . 1 1811 239 . ATOM N N GLY A 239 . 12.880 90.441 36.672 1.00 12.58 . 1 1812 239 . ATOM C CA GLY A 239 . 12.059 89.286 36.364 1.00 11.53 . 1 1813 239 . ATOM C C GLY A 239 . 11.215 88.764 37.503 1.00 17.13 . 1 1814 239 . ATOM O O GLY A 239 . 10.097 88.302 37.279 1.00 17.46 . 1 1815 240 . ATOM N N THR A 240 . 11.760 88.779 38.718 1.00 18.53 . 1 1816 240 . ATOM C CA THR A 240 . 11.023 88.293 39.884 1.00 20.12 . 1 1817 240 . ATOM C C THR A 240 . 10.936 89.374 40.956 1.00 17.25 . 1 1818 240 . ATOM O O THR A 240 . 11.549 89.292 42.015 1.00 20.17 . 1 1819 240 . ATOM C CB THR A 240 . 11.633 86.992 40.471 1.00 18.77 . 1 1820 240 . ATOM O OG1 THR A 240 . 12.931 87.269 40.985 1.00 33.11 . 1 1821 240 . ATOM C CG2 THR A 240 . 11.785 85.932 39.393 1.00 25.96 . 1 1822 241 . ATOM N N PRO A 241 . 10.139 90.402 40.689 1.00 12.85 . 1 1823 241 . ATOM C CA PRO A 241 . 9.949 91.514 41.617 1.00 10.80 . 1 1824 241 . ATOM C C PRO A 241 . 9.129 91.086 42.838 1.00 12.81 . 1 1825 241 . ATOM O O PRO A 241 . 8.337 90.139 42.770 1.00 19.14 . 1 1826 241 . ATOM C CB PRO A 241 . 9.179 92.517 40.772 1.00 14.17 . 1 1827 241 . ATOM C CG PRO A 241 . 8.308 91.604 39.907 1.00 17.23 . 1 1828 241 . ATOM C CD PRO A 241 . 9.286 90.544 39.493 1.00 12.03 . 1 1829 242 . ATOM N N VAL A 242 . 9.331 91.795 43.944 1.00 6.54 . 1 1830 242 . ATOM C CA VAL A 242 . 8.638 91.550 45.201 1.00 7.68 . 1 1831 242 . ATOM C C VAL A 242 . 8.325 92.937 45.792 1.00 10.00 . 1 1832 242 . ATOM O O VAL A 242 . 9.203 93.776 45.883 1.00 12.41 . 1 1833 242 . ATOM C CB VAL A 242 . 9.536 90.717 46.173 1.00 7.46 . 1 1834 242 . ATOM C CG1 VAL A 242 . 8.763 90.320 47.423 1.00 1.19 . 1 1835 242 . ATOM C CG2 VAL A 242 . 10.066 89.471 45.458 1.00 5.35 . 1 1836 243 . ATOM N N ILE A 243 . 7.069 93.209 46.137 1.00 14.50 . 1 1837 243 . ATOM C CA ILE A 243 . 6.740 94.523 46.694 1.00 20.23 . 1 1838 243 . ATOM C C ILE A 243 . 7.254 94.786 48.110 1.00 17.85 . 1 1839 243 . ATOM O O ILE A 243 . 7.616 93.869 48.857 1.00 11.55 . 1 1840 243 . ATOM C CB ILE A 243 . 5.251 94.790 46.680 1.00 22.43 . 1 1841 243 . ATOM C CG1 ILE A 243 . 4.538 93.731 47.516 1.00 21.56 . 1 1842 243 . ATOM C CG2 ILE A 243 . 4.747 94.811 45.245 1.00 26.33 . 1 1843 243 . ATOM C CD1 ILE A 243 . 3.116 94.094 47.829 1.00 19.81 . 1 1844 244 . ATOM N N GLY A 244 . 7.257 96.059 48.473 1.00 16.78 . 1 1845 244 . ATOM C CA GLY A 244 . 7.738 96.442 49.789 1.00 23.32 . 1 1846 244 . ATOM C C GLY A 244 . 9.249 96.328 49.907 1.00 24.47 . 1 1847 244 . ATOM O O GLY A 244 . 9.762 95.741 50.871 1.00 28.85 . 1 1848 245 . ATOM N N GLY A 245 . 9.959 96.896 48.931 1.00 19.48 . 1 1849 245 . ATOM C CA GLY A 245 . 11.406 96.841 48.943 1.00 16.58 . 1 1850 245 . ATOM C C GLY A 245 . 12.131 98.100 49.355 1.00 12.40 . 1 1851 245 . ATOM O O GLY A 245 . 11.536 99.073 49.784 1.00 15.67 . 1 1852 246 . ATOM N N LEU A 246 . 13.444 98.064 49.214 1.00 13.01 . 1 1853 246 . ATOM C CA LEU A 246 . 14.297 99.182 49.558 1.00 9.58 . 1 1854 246 . ATOM C C LEU A 246 . 14.045 100.315 48.590 1.00 9.82 . 1 1855 246 . ATOM O O LEU A 246 . 13.660 100.092 47.440 1.00 11.23 . 1 1856 246 . ATOM C CB LEU A 246 . 15.745 98.740 49.469 1.00 10.73 . 1 1857 246 . ATOM C CG LEU A 246 . 16.008 97.562 50.392 1.00 7.41 . 1 1858 246 . ATOM C CD1 LEU A 246 . 17.369 96.940 50.105 1.00 2.95 . 1 1859 246 . ATOM C CD2 LEU A 246 . 15.868 98.069 51.815 1.00 6.36 . 1 1860 247 . ATOM N N THR A 247 . 14.240 101.538 49.055 1.00 7.55 . 1 1861 247 . ATOM C CA THR A 247 . 14.021 102.695 48.206 1.00 4.60 . 1 1862 247 . ATOM C C THR A 247 . 15.289 103.085 47.481 1.00 8.69 . 1 1863 247 . ATOM O O THR A 247 . 16.368 102.549 47.740 1.00 13.89 . 1 1864 247 . ATOM C CB THR A 247 . 13.568 103.909 49.019 1.00 2.32 . 1 1865 247 . ATOM O OG1 THR A 247 . 14.657 104.382 49.824 1.00 9.19 . 1 1866 247 . ATOM C CG2 THR A 247 . 12.409 103.555 49.915 1.00 1.19 . 1 1867 248 . ATOM N N TYR A 248 . 15.132 104.028 46.566 1.00 9.66 . 1 1868 248 . ATOM C CA TYR A 248 . 16.221 104.588 45.771 1.00 11.55 . 1 1869 248 . ATOM C C TYR A 248 . 17.249 105.218 46.730 1.00 13.75 . 1 1870 248 . ATOM O O TYR A 248 . 18.444 104.954 46.654 1.00 15.57 . 1 1871 248 . ATOM C CB TYR A 248 . 15.636 105.664 44.830 1.00 8.67 . 1 1872 248 . ATOM C CG TYR A 248 . 16.618 106.348 43.920 1.00 12.32 . 1 1873 248 . ATOM C CD1 TYR A 248 . 17.157 105.684 42.817 1.00 16.47 . 1 1874 248 . ATOM C CD2 TYR A 248 . 17.018 107.660 44.159 1.00 15.33 . 1 1875 248 . ATOM C CE1 TYR A 248 . 18.079 106.309 41.975 1.00 21.62 . 1 1876 248 . ATOM C CE2 TYR A 248 . 17.935 108.297 43.322 1.00 21.77 . 1 1877 248 . ATOM C CZ TYR A 248 . 18.467 107.614 42.233 1.00 25.44 . 1 1878 248 . ATOM O OH TYR A 248 . 19.420 108.221 41.439 1.00 27.80 . 1 1879 249 . ATOM N N ARG A 249 . 16.756 106.038 47.647 1.00 14.09 . 1 1880 249 . ATOM C CA ARG A 249 . 17.595 106.711 48.626 1.00 10.47 . 1 1881 249 . ATOM C C ARG A 249 . 18.307 105.750 49.562 1.00 10.62 . 1 1882 249 . ATOM O O ARG A 249 . 19.485 105.936 49.829 1.00 13.59 . 1 1883 249 . ATOM C CB ARG A 249 . 16.769 107.738 49.409 1.00 5.80 . 1 1884 249 . ATOM C CG ARG A 249 . 16.626 109.073 48.708 1.00 1.19 . 1 1885 249 . ATOM C CD ARG A 249 . 15.603 109.977 49.358 1.00 1.84 . 1 1886 249 . ATOM N NE ARG A 249 . 15.858 110.229 50.778 1.00 1.19 . 1 1887 249 . ATOM C CZ ARG A 249 . 15.091 110.997 51.560 1.00 5.56 . 1 1888 249 . ATOM N NH1 ARG A 249 . 14.010 111.602 51.069 1.00 5.23 . 1 1889 249 . ATOM N NH2 ARG A 249 . 15.407 111.162 52.839 1.00 1.19 . 1 1890 250 . ATOM N N GLU A 250 . 17.605 104.729 50.057 1.00 11.30 . 1 1891 250 . ATOM C CA GLU A 250 . 18.223 103.733 50.948 1.00 12.39 . 1 1892 250 . ATOM C C GLU A 250 . 19.360 103.036 50.234 1.00 11.77 . 1 1893 250 . ATOM O O GLU A 250 . 20.374 102.745 50.835 1.00 14.56 . 1 1894 250 . ATOM C CB GLU A 250 . 17.221 102.674 51.409 1.00 11.94 . 1 1895 250 . ATOM C CG GLU A 250 . 16.221 103.184 52.410 1.00 15.89 . 1 1896 250 . ATOM C CD GLU A 250 . 15.169 102.172 52.802 1.00 15.38 . 1 1897 250 . ATOM O OE1 GLU A 250 . 14.673 101.431 51.926 1.00 18.73 . 1 1898 250 . ATOM O OE2 GLU A 250 . 14.825 102.142 53.998 1.00 18.98 . 1 1899 251 . ATOM N N SER A 251 . 19.171 102.768 48.946 1.00 11.24 . 1 1900 251 . ATOM C CA SER A 251 . 20.185 102.122 48.127 1.00 12.50 . 1 1901 251 . ATOM C C SER A 251 . 21.411 103.025 47.937 1.00 13.69 . 1 1902 251 . ATOM O O SER A 251 . 22.542 102.555 47.966 1.00 16.53 . 1 1903 251 . ATOM C CB SER A 251 . 19.590 101.723 46.772 1.00 12.14 . 1 1904 251 . ATOM O OG SER A 251 . 18.533 100.804 46.946 1.00 8.95 . 1 1905 252 . ATOM N N HIS A 252 . 21.193 104.319 47.737 1.00 13.16 . 1 1906 252 . ATOM C CA HIS A 252 . 22.314 105.222 47.578 1.00 12.44 . 1 1907 252 . ATOM C C HIS A 252 . 23.078 105.361 48.894 1.00 19.03 . 1 1908 252 . ATOM O O HIS A 252 . 24.311 105.324 48.900 1.00 20.75 . 1 1909 252 . ATOM C CB HIS A 252 . 21.858 106.580 47.083 1.00 9.82 . 1 1910 252 . ATOM C CG HIS A 252 . 21.716 106.657 45.597 1.00 12.99 . 1 1911 252 . ATOM N ND1 HIS A 252 . 22.800 106.797 44.760 1.00 5.19 . 1 1912 252 . ATOM C CD2 HIS A 252 . 20.623 106.585 44.797 1.00 14.11 . 1 1913 252 . ATOM C CE1 HIS A 252 . 22.385 106.798 43.505 1.00 8.03 . 1 1914 252 . ATOM N NE2 HIS A 252 . 21.068 106.671 43.499 1.00 13.02 . 1 1915 253 . ATOM N N LEU A 253 . 22.351 105.483 50.006 1.00 15.82 . 1 1916 253 . ATOM C CA LEU A 253 . 22.986 105.605 51.312 1.00 14.97 . 1 1917 253 . ATOM C C LEU A 253 . 23.879 104.398 51.558 1.00 17.17 . 1 1918 253 . ATOM O O LEU A 253 . 25.021 104.542 51.982 1.00 21.82 . 1 1919 253 . ATOM C CB LEU A 253 . 21.950 105.699 52.418 1.00 10.51 . 1 1920 253 . ATOM C CG LEU A 253 . 22.547 105.822 53.827 1.00 12.11 . 1 1921 253 . ATOM C CD1 LEU A 253 . 23.227 107.158 53.975 1.00 10.02 . 1 1922 253 . ATOM C CD2 LEU A 253 . 21.478 105.661 54.903 1.00 1.19 . 1 1923 254 . ATOM N N ALA A 254 . 23.354 103.213 51.259 1.00 15.13 . 1 1924 254 . ATOM C CA ALA A 254 . 24.085 101.958 51.411 1.00 14.47 . 1 1925 254 . ATOM C C ALA A 254 . 25.387 101.990 50.618 1.00 16.57 . 1 1926 254 . ATOM O O ALA A 254 . 26.448 101.699 51.151 1.00 16.51 . 1 1927 254 . ATOM C CB ALA A 254 . 23.214 100.775 50.931 1.00 16.05 . 1 1928 255 . ATOM N N MET A 255 . 25.290 102.335 49.336 1.00 17.93 . 1 1929 255 . ATOM C CA MET A 255 . 26.453 102.404 48.453 1.00 16.30 . 1 1930 255 . ATOM C C MET A 255 . 27.433 103.453 48.957 1.00 18.36 . 1 1931 255 . ATOM O O MET A 255 . 28.645 103.241 48.936 1.00 17.90 . 1 1932 255 . ATOM C CB MET A 255 . 26.024 102.746 47.018 1.00 11.98 . 1 1933 255 . ATOM C CG MET A 255 . 25.138 101.704 46.343 1.00 11.26 . 1 1934 255 . ATOM S SD MET A 255 . 25.855 100.038 46.327 1.00 11.95 . 1 1935 255 . ATOM C CE MET A 255 . 24.963 99.258 47.707 1.00 15.37 . 1 1936 256 . ATOM N N GLU A 256 . 26.893 104.581 49.415 1.00 17.40 . 1 1937 256 . ATOM C CA GLU A 256 . 27.703 105.671 49.926 1.00 11.73 . 1 1938 256 . ATOM C C GLU A 256 . 28.465 105.233 51.167 1.00 11.96 . 1 1939 256 . ATOM O O GLU A 256 . 29.664 105.482 51.288 1.00 14.87 . 1 1940 256 . ATOM C CB GLU A 256 . 26.832 106.895 50.229 1.00 8.20 . 1 1941 256 . ATOM C CG GLU A 256 . 26.316 107.579 48.996 1.00 1.98 . 1 1942 256 . ATOM C CD GLU A 256 . 25.295 108.668 49.286 1.00 12.25 . 1 1943 256 . ATOM O OE1 GLU A 256 . 24.555 108.558 50.286 1.00 10.77 . 1 1944 256 . ATOM O OE2 GLU A 256 . 25.212 109.641 48.489 1.00 26.49 . 1 1945 257 . ATOM N N MET A 257 . 27.783 104.529 52.059 1.00 13.17 . 1 1946 257 . ATOM C CA MET A 257 . 28.402 104.064 53.289 1.00 13.75 . 1 1947 257 . ATOM C C MET A 257 . 29.464 102.984 53.059 1.00 11.92 . 1 1948 257 . ATOM O O MET A 257 . 30.407 102.864 53.839 1.00 14.15 . 1 1949 257 . ATOM C CB MET A 257 . 27.328 103.586 54.255 1.00 7.88 . 1 1950 257 . ATOM C CG MET A 257 . 26.558 104.728 54.902 1.00 7.32 . 1 1951 257 . ATOM S SD MET A 257 . 25.376 104.120 56.106 1.00 18.58 . 1 1952 257 . ATOM C CE MET A 257 . 26.311 103.936 57.558 1.00 8.17 . 1 1953 258 . ATOM N N LEU A 258 . 29.315 102.222 51.978 1.00 13.67 . 1 1954 258 . ATOM C CA LEU A 258 . 30.262 101.173 51.637 1.00 11.33 . 1 1955 258 . ATOM C C LEU A 258 . 31.478 101.849 51.030 1.00 14.91 . 1 1956 258 . ATOM O O LEU A 258 . 32.619 101.498 51.348 1.00 22.40 . 1 1957 258 . ATOM C CB LEU A 258 . 29.663 100.151 50.655 1.00 6.77 . 1 1958 258 . ATOM C CG LEU A 258 . 28.604 99.146 51.169 1.00 9.16 . 1 1959 258 . ATOM C CD1 LEU A 258 . 28.142 98.201 50.078 1.00 13.52 . 1 1960 258 . ATOM C CD2 LEU A 258 . 29.136 98.312 52.306 1.00 4.73 . 1 1961 259 . ATOM N N ALA A 259 . 31.235 102.837 50.174 1.00 12.81 . 1 1962 259 . ATOM C CA ALA A 259 . 32.312 103.597 49.532 1.00 14.23 . 1 1963 259 . ATOM C C ALA A 259 . 33.248 104.132 50.633 1.00 14.92 . 1 1964 259 . ATOM O O ALA A 259 . 34.468 103.910 50.630 1.00 15.24 . 1 1965 259 . ATOM C CB ALA A 259 . 31.710 104.755 48.735 1.00 3.64 . 1 1966 260 . ATOM N N GLU A 260 . 32.621 104.762 51.615 1.00 14.40 . 1 1967 260 . ATOM C CA GLU A 260 . 33.285 105.340 52.765 1.00 12.76 . 1 1968 260 . ATOM C C GLU A 260 . 34.085 104.301 53.540 1.00 17.13 . 1 1969 260 . ATOM O O GLU A 260 . 35.230 104.554 53.917 1.00 23.47 . 1 1970 260 . ATOM C CB GLU A 260 . 32.210 105.954 53.648 1.00 12.19 . 1 1971 260 . ATOM C CG GLU A 260 . 32.657 106.613 54.905 1.00 19.07 . 1 1972 260 . ATOM C CD GLU A 260 . 31.469 107.004 55.755 1.00 27.40 . 1 1973 260 . ATOM O OE1 GLU A 260 . 30.715 106.084 56.171 1.00 37.74 . 1 1974 260 . ATOM O OE2 GLU A 260 . 31.260 108.217 55.975 1.00 25.71 . 1 1975 261 . ATOM N N ALA A 261 . 33.495 103.118 53.726 1.00 22.30 . 1 1976 261 . ATOM C CA ALA A 261 . 34.125 102.020 54.466 1.00 20.48 . 1 1977 261 . ATOM C C ALA A 261 . 35.344 101.462 53.753 1.00 24.40 . 1 1978 261 . ATOM O O ALA A 261 . 36.239 100.892 54.379 1.00 27.02 . 1 1979 261 . ATOM C CB ALA A 261 . 33.125 100.911 54.701 1.00 18.57 . 1 1980 262 . ATOM N N GLN A 262 . 35.365 101.616 52.435 1.00 26.38 . 1 1981 262 . ATOM C CA GLN A 262 . 36.459 101.113 51.620 1.00 23.13 . 1 1982 262 . ATOM C C GLN A 262 . 36.690 99.618 51.829 1.00 20.41 . 1 1983 262 . ATOM O O GLN A 262 . 37.825 99.180 51.955 1.00 20.26 . 1 1984 262 . ATOM C CB GLN A 262 . 37.730 101.879 51.934 1.00 19.19 . 1 1985 262 . ATOM C CG GLN A 262 . 37.665 103.332 51.587 1.00 24.84 . 1 1986 262 . ATOM C CD GLN A 262 . 39.005 104.022 51.795 1.00 34.71 . 1 1987 262 . ATOM O OE1 GLN A 262 . 39.211 104.726 52.792 1.00 39.71 . 1 1988 262 . ATOM N NE2 GLN A 262 . 39.934 103.813 50.857 1.00 39.10 . 1 1989 263 . ATOM N N ILE A 263 . 35.614 98.832 51.866 1.00 22.01 . 1 1990 263 . ATOM C CA ILE A 263 . 35.729 97.379 52.064 1.00 15.56 . 1 1991 263 . ATOM C C ILE A 263 . 35.379 96.538 50.836 1.00 15.07 . 1 1992 263 . ATOM O O ILE A 263 . 35.718 95.358 50.783 1.00 26.27 . 1 1993 263 . ATOM C CB ILE A 263 . 34.839 96.865 53.233 1.00 15.36 . 1 1994 263 . ATOM C CG1 ILE A 263 . 33.389 97.302 53.033 1.00 22.97 . 1 1995 263 . ATOM C CG2 ILE A 263 . 35.353 97.356 54.567 1.00 24.50 . 1 1996 263 . ATOM C CD1 ILE A 263 . 32.440 96.713 54.053 1.00 24.74 . 1 1997 264 . ATOM N N ILE A 264 . 34.683 97.132 49.871 1.00 13.49 . 1 1998 264 . ATOM C CA ILE A 264 . 34.243 96.430 48.660 1.00 16.10 . 1 1999 264 . ATOM C C ILE A 264 . 35.377 96.218 47.670 1.00 16.83 . 1 2000 264 . ATOM O O ILE A 264 . 35.907 97.172 47.109 1.00 16.84 . 1 2001 264 . ATOM C CB ILE A 264 . 33.052 97.179 47.983 1.00 14.96 . 1 2002 264 . ATOM C CG1 ILE A 264 . 31.892 97.301 48.974 1.00 13.06 . 1 2003 264 . ATOM C CG2 ILE A 264 . 32.622 96.491 46.712 1.00 7.28 . 1 2004 264 . ATOM C CD1 ILE A 264 . 31.450 95.995 49.592 1.00 4.15 . 1 2005 265 . ATOM N N THR A 265 . 35.740 94.955 47.471 1.00 18.71 . 1 2006 265 . ATOM C CA THR A 265 . 36.839 94.586 46.587 1.00 20.17 . 1 2007 265 . ATOM C C THR A 265 . 36.420 94.029 45.227 1.00 24.93 . 1 2008 265 . ATOM O O THR A 265 . 37.253 93.859 44.331 1.00 28.69 . 1 2009 265 . ATOM C CB THR A 265 . 37.806 93.644 47.304 1.00 17.32 . 1 2010 265 . ATOM O OG1 THR A 265 . 37.084 92.563 47.903 1.00 20.04 . 1 2011 265 . ATOM C CG2 THR A 265 . 38.512 94.397 48.405 1.00 11.95 . 1 2012 266 . ATOM N N SER A 266 . 35.124 93.778 45.074 1.00 22.68 . 1 2013 266 . ATOM C CA SER A 266 . 34.559 93.304 43.815 1.00 23.82 . 1 2014 266 . ATOM C C SER A 266 . 33.053 93.509 43.868 1.00 23.50 . 1 2015 266 . ATOM O O SER A 266 . 32.468 93.612 44.941 1.00 20.88 . 1 2016 266 . ATOM C CB SER A 266 . 34.903 91.825 43.538 1.00 26.37 . 1 2017 266 . ATOM O OG SER A 266 . 34.378 90.950 44.518 1.00 23.69 . 1 2018 267 . ATOM N N ALA A 267 . 32.414 93.577 42.713 1.00 23.25 . 1 2019 267 . ATOM C CA ALA A 267 . 30.970 93.764 42.702 1.00 19.49 . 1 2020 267 . ATOM C C ALA A 267 . 30.300 93.330 41.409 1.00 22.60 . 1 2021 267 . ATOM O O ALA A 267 . 30.942 93.194 40.360 1.00 23.90 . 1 2022 267 . ATOM C CB ALA A 267 . 30.629 95.218 43.002 1.00 14.46 . 1 2023 268 . ATOM N N GLU A 268 . 29.000 93.091 41.496 1.00 19.19 . 1 2024 268 . ATOM C CA GLU A 268 . 28.228 92.712 40.334 1.00 15.70 . 1 2025 268 . ATOM C C GLU A 268 . 26.828 93.231 40.549 1.00 15.46 . 1 2026 268 . ATOM O O GLU A 268 . 26.317 93.220 41.670 1.00 14.53 . 1 2027 268 . ATOM C CB GLU A 268 . 28.214 91.195 40.138 1.00 12.93 . 1 2028 268 . ATOM C CG GLU A 268 . 27.512 90.422 41.248 1.00 17.56 . 1 2029 268 . ATOM C CD GLU A 268 . 27.794 88.935 41.218 1.00 13.07 . 1 2030 268 . ATOM O OE1 GLU A 268 . 28.023 88.387 40.126 1.00 15.79 . 1 2031 268 . ATOM O OE2 GLU A 268 . 27.792 88.314 42.296 1.00 15.29 . 1 2032 269 . ATOM N N PHE A 269 . 26.260 93.769 39.478 1.00 13.61 . 1 2033 269 . ATOM C CA PHE A 269 . 24.916 94.290 39.488 1.00 8.40 . 1 2034 269 . ATOM C C PHE A 269 . 24.140 93.381 38.562 1.00 9.65 . 1 2035 269 . ATOM O O PHE A 269 . 24.447 93.295 37.380 1.00 10.56 . 1 2036 269 . ATOM C CB PHE A 269 . 24.929 95.742 39.036 1.00 10.53 . 1 2037 269 . ATOM C CG PHE A 269 . 25.489 96.683 40.086 1.00 13.63 . 1 2038 269 . ATOM C CD1 PHE A 269 . 26.832 96.607 40.470 1.00 14.40 . 1 2039 269 . ATOM C CD2 PHE A 269 . 24.667 97.593 40.740 1.00 6.06 . 1 2040 269 . ATOM C CE1 PHE A 269 . 27.348 97.420 41.496 1.00 4.33 . 1 2041 269 . ATOM C CE2 PHE A 269 . 25.169 98.399 41.760 1.00 6.24 . 1 2042 269 . ATOM C CZ PHE A 269 . 26.520 98.311 42.141 1.00 3.95 . 1 2043 270 . ATOM N N VAL A 270 . 23.141 92.691 39.115 1.00 14.53 . 1 2044 270 . ATOM C CA VAL A 270 . 22.358 91.722 38.354 1.00 14.44 . 1 2045 270 . ATOM C C VAL A 270 . 20.854 91.951 38.250 1.00 16.68 . 1 2046 270 . ATOM O O VAL A 270 . 20.299 92.854 38.864 1.00 17.55 . 1 2047 270 . ATOM C CB VAL A 270 . 22.566 90.300 38.945 1.00 5.87 . 1 2048 270 . ATOM C CG1 VAL A 270 . 24.060 89.937 38.969 1.00 5.01 . 1 2049 270 . ATOM C CG2 VAL A 270 . 22.012 90.242 40.339 1.00 8.12 . 1 2050 271 . ATOM N N GLU A 271 . 20.228 91.086 37.452 1.00 17.93 . 1 2051 271 . ATOM C CA GLU A 271 . 18.794 91.031 37.196 1.00 13.87 . 1 2052 271 . ATOM C C GLU A 271 . 18.143 92.187 36.446 1.00 13.30 . 1 2053 271 . ATOM O O GLU A 271 . 16.919 92.288 36.381 1.00 13.37 . 1 2054 271 . ATOM C CB GLU A 271 . 18.058 90.739 38.501 1.00 20.05 . 1 2055 271 . ATOM C CG GLU A 271 . 18.412 89.392 39.146 1.00 19.92 . 1 2056 271 . ATOM C CD GLU A 271 . 17.670 88.224 38.523 1.00 25.47 . 1 2057 271 . ATOM O OE1 GLU A 271 . 16.529 88.418 38.043 1.00 27.38 . 1 2058 271 . ATOM O OE2 GLU A 271 . 18.214 87.101 38.539 1.00 22.07 . 1 2059 272 . ATOM N N VAL A 272 . 18.947 93.042 35.837 1.00 13.03 . 1 2060 272 . ATOM C CA VAL A 272 . 18.378 94.147 35.085 1.00 13.17 . 1 2061 272 . ATOM C C VAL A 272 . 17.772 93.586 33.803 1.00 14.35 . 1 2062 272 . ATOM O O VAL A 272 . 18.474 92.948 33.021 1.00 17.32 . 1 2063 272 . ATOM C CB VAL A 272 . 19.440 95.230 34.751 1.00 8.53 . 1 2064 272 . ATOM C CG1 VAL A 272 . 18.829 96.320 33.913 1.00 1.19 . 1 2065 272 . ATOM C CG2 VAL A 272 . 20.010 95.834 36.041 1.00 8.12 . 1 2066 273 . ATOM N N ASN A 273 . 16.463 93.769 33.623 1.00 15.87 . 1 2067 273 . ATOM C CA ASN A 273 . 15.777 93.296 32.427 1.00 18.25 . 1 2068 273 . ATOM C C ASN A 273 . 15.086 94.457 31.719 1.00 17.16 . 1 2069 273 . ATOM O O ASN A 273 . 14.003 94.870 32.128 1.00 19.45 . 1 2070 273 . ATOM C CB ASN A 273 . 14.751 92.222 32.784 1.00 18.34 . 1 2071 273 . ATOM C CG ASN A 273 . 14.140 91.570 31.553 1.00 19.61 . 1 2072 273 . ATOM O OD1 ASN A 273 . 14.211 92.111 30.449 1.00 16.35 . 1 2073 273 . ATOM N ND2 ASN A 273 . 13.537 90.401 31.738 1.00 17.21 . 1 2074 274 . ATOM N N PRO A 274 . 15.671 94.949 30.604 1.00 16.43 . 1 2075 274 . ATOM C CA PRO A 274 . 15.137 96.068 29.810 1.00 18.33 . 1 2076 274 . ATOM C C PRO A 274 . 13.743 95.792 29.255 1.00 20.36 . 1 2077 274 . ATOM O O PRO A 274 . 12.906 96.690 29.122 1.00 22.88 . 1 2078 274 . ATOM C CB PRO A 274 . 16.138 96.179 28.656 1.00 13.33 . 1 2079 274 . ATOM C CG PRO A 274 . 17.378 95.587 29.208 1.00 16.35 . 1 2080 274 . ATOM C CD PRO A 274 . 16.879 94.406 29.961 1.00 12.36 . 1 2081 275 . ATOM N N ILE A 275 . 13.506 94.531 28.938 1.00 20.13 . 1 2082 275 . ATOM C CA ILE A 275 . 12.248 94.108 28.363 1.00 17.20 . 1 2083 275 . ATOM C C ILE A 275 . 11.056 94.115 29.319 1.00 14.46 . 1 2084 275 . ATOM O O ILE A 275 . 9.909 94.029 28.899 1.00 14.59 . 1 2085 275 . ATOM C CB ILE A 275 . 12.497 92.785 27.645 1.00 10.49 . 1 2086 275 . ATOM C CG1 ILE A 275 . 13.206 93.124 26.339 1.00 16.12 . 1 2087 275 . ATOM C CG2 ILE A 275 . 11.247 91.990 27.451 1.00 11.42 . 1 2088 275 . ATOM C CD1 ILE A 275 . 13.574 91.951 25.540 1.00 29.09 . 1 2089 276 . ATOM N N LEU A 276 . 11.330 94.359 30.592 1.00 12.91 . 1 2090 276 . ATOM C CA LEU A 276 . 10.281 94.398 31.604 1.00 12.06 . 1 2091 276 . ATOM C C LEU A 276 . 10.280 95.740 32.331 1.00 11.44 . 1 2092 276 . ATOM O O LEU A 276 . 9.509 95.961 33.253 1.00 12.11 . 1 2093 276 . ATOM C CB LEU A 276 . 10.536 93.279 32.616 1.00 10.27 . 1 2094 276 . ATOM C CG LEU A 276 . 10.507 91.821 32.146 1.00 4.43 . 1 2095 276 . ATOM C CD1 LEU A 276 . 10.900 90.883 33.277 1.00 9.77 . 1 2096 276 . ATOM C CD2 LEU A 276 . 9.125 91.463 31.671 1.00 4.82 . 1 2097 277 . ATOM N N ASP A 277 . 11.107 96.650 31.849 1.00 14.74 . 1 2098 277 . ATOM C CA ASP A 277 . 11.321 97.951 32.472 1.00 14.28 . 1 2099 277 . ATOM C C ASP A 277 . 10.488 99.075 31.833 1.00 20.33 . 1 2100 277 . ATOM O O ASP A 277 . 9.715 98.840 30.888 1.00 18.62 . 1 2101 277 . ATOM C CB ASP A 277 . 12.822 98.249 32.333 1.00 12.35 . 1 2102 277 . ATOM C CG ASP A 277 . 13.377 99.188 33.389 1.00 15.20 . 1 2103 277 . ATOM O OD1 ASP A 277 . 12.638 99.642 34.292 1.00 12.95 . 1 2104 277 . ATOM O OD2 ASP A 277 . 14.606 99.460 33.296 1.00 18.65 . 1 2105 278 . ATOM N N GLU A 278 . 10.633 100.280 32.398 1.00 19.94 . 1 2106 278 . ATOM C CA GLU A 278 . 9.966 101.490 31.933 1.00 19.91 . 1 2107 278 . ATOM C C GLU A 278 . 11.056 102.453 31.496 1.00 18.46 . 1 2108 278 . ATOM O O GLU A 278 . 11.616 103.179 32.316 1.00 19.91 . 1 2109 278 . ATOM C CB GLU A 278 . 9.187 102.165 33.057 1.00 22.68 . 1 2110 278 . ATOM C CG GLU A 278 . 8.140 101.319 33.736 1.00 33.64 . 1 2111 278 . ATOM C CD GLU A 278 . 7.623 101.961 35.030 1.00 45.01 . 1 2112 278 . ATOM O OE1 GLU A 278 . 8.277 102.904 35.560 1.00 49.53 . 1 2113 278 . ATOM O OE2 GLU A 278 . 6.563 101.506 35.526 1.00 45.90 . 1 2114 279 . ATOM N N ARG A 279 . 11.403 102.396 30.218 1.00 14.68 . 1 2115 279 . ATOM C CA ARG A 279 . 12.411 103.271 29.646 1.00 14.79 . 1 2116 279 . ATOM C C ARG A 279 . 13.804 103.219 30.262 1.00 16.94 . 1 2117 279 . ATOM O O ARG A 279 . 14.392 104.257 30.560 1.00 23.20 . 1 2118 279 . ATOM C CB ARG A 279 . 11.889 104.697 29.643 1.00 16.85 . 1 2119 279 . ATOM C CG ARG A 279 . 10.613 104.846 28.838 1.00 30.05 . 1 2120 279 . ATOM C CD ARG A 279 . 10.078 106.264 28.913 1.00 37.04 . 1 2121 279 . ATOM N NE ARG A 279 . 8.953 106.463 27.997 1.00 48.86 . 1 2122 279 . ATOM C CZ ARG A 279 . 7.744 105.921 28.146 1.00 51.31 . 1 2123 279 . ATOM N NH1 ARG A 279 . 7.482 105.122 29.184 1.00 49.62 . 1 2124 279 . ATOM N NH2 ARG A 279 . 6.788 106.205 27.263 1.00 47.91 . 1 2125 280 . ATOM N N ASN A 280 . 14.327 102.006 30.445 1.00 16.79 . 1 2126 280 . ATOM C CA ASN A 280 . 15.665 101.786 31.001 1.00 12.65 . 1 2127 280 . ATOM C C ASN A 280 . 15.870 102.288 32.437 1.00 17.91 . 1 2128 280 . ATOM O O ASN A 280 . 17.008 102.377 32.912 1.00 19.31 . 1 2129 280 . ATOM C CB ASN A 280 . 16.697 102.426 30.084 1.00 9.40 . 1 2130 280 . ATOM C CG ASN A 280 . 17.978 101.650 30.021 1.00 17.14 . 1 2131 280 . ATOM O OD1 ASN A 280 . 19.062 102.223 29.931 1.00 27.74 . 1 2132 280 . ATOM N ND2 ASN A 280 . 17.868 100.339 30.037 1.00 20.33 . 1 2133 281 . ATOM N N LYS A 281 . 14.772 102.569 33.140 1.00 18.15 . 1 2134 281 . ATOM C CA LYS A 281 . 14.826 103.067 34.511 1.00 12.23 . 1 2135 281 . ATOM C C LYS A 281 . 15.712 102.239 35.449 1.00 13.82 . 1 2136 281 . ATOM O O LYS A 281 . 16.497 102.777 36.227 1.00 14.12 . 1 2137 281 . ATOM C CB LYS A 281 . 13.420 103.135 35.080 1.00 7.45 . 1 2138 281 . ATOM C CG LYS A 281 . 13.369 103.675 36.502 1.00 3.39 . 1 2139 281 . ATOM C CD LYS A 281 . 11.947 103.775 37.016 1.00 8.60 . 1 2140 281 . ATOM C CE LYS A 281 . 11.913 104.477 38.373 1.00 20.50 . 1 2141 281 . ATOM N NZ LYS A 281 . 10.494 104.764 38.809 1.00 22.64 . 1 2142 282 . ATOM N N THR A 282 . 15.564 100.926 35.376 1.00 14.67 . 1 2143 282 . ATOM C CA THR A 282 . 16.327 100.011 36.202 1.00 11.73 . 1 2144 282 . ATOM C C THR A 282 . 17.834 99.999 35.928 1.00 10.11 . 1 2145 282 . ATOM O O THR A 282 . 18.642 99.970 36.871 1.00 7.97 . 1 2146 282 . ATOM C CB THR A 282 . 15.734 98.625 36.095 1.00 13.99 . 1 2147 282 . ATOM O OG1 THR A 282 . 14.313 98.733 36.267 1.00 21.24 . 1 2148 282 . ATOM C CG2 THR A 282 . 16.294 97.728 37.186 1.00 17.94 . 1 2149 283 . ATOM N N ALA A 283 . 18.224 100.053 34.655 1.00 7.24 . 1 2150 283 . ATOM C CA ALA A 283 . 19.654 100.094 34.308 1.00 5.73 . 1 2151 283 . ATOM C C ALA A 283 . 20.215 101.398 34.838 1.00 10.36 . 1 2152 283 . ATOM O O ALA A 283 . 21.347 101.469 35.320 1.00 9.70 . 1 2153 283 . ATOM C CB ALA A 283 . 19.840 100.054 32.839 1.00 4.96 . 1 2154 284 . ATOM N N SER A 284 . 19.389 102.435 34.749 1.00 9.37 . 1 2155 284 . ATOM C CA SER A 284 . 19.762 103.741 35.213 1.00 7.85 . 1 2156 284 . ATOM C C SER A 284 . 20.045 103.727 36.691 1.00 11.97 . 1 2157 284 . ATOM O O SER A 284 . 21.089 104.225 37.125 1.00 19.66 . 1 2158 284 . ATOM C CB SER A 284 . 18.657 104.726 34.905 1.00 4.30 . 1 2159 284 . ATOM O OG SER A 284 . 18.445 104.775 33.518 1.00 15.60 . 1 2160 285 . ATOM N N VAL A 285 . 19.142 103.127 37.462 1.00 11.28 . 1 2161 285 . ATOM C CA VAL A 285 . 19.319 103.061 38.901 1.00 15.13 . 1 2162 285 . ATOM C C VAL A 285 . 20.619 102.347 39.220 1.00 19.35 . 1 2163 285 . ATOM O O VAL A 285 . 21.397 102.814 40.054 1.00 22.27 . 1 2164 285 . ATOM C CB VAL A 285 . 18.165 102.322 39.570 1.00 19.72 . 1 2165 285 . ATOM C CG1 VAL A 285 . 18.403 102.190 41.064 1.00 23.05 . 1 2166 285 . ATOM C CG2 VAL A 285 . 16.892 103.064 39.321 1.00 21.01 . 1 2167 286 . ATOM N N ALA A 286 . 20.867 101.244 38.511 1.00 19.71 . 1 2168 286 . ATOM C CA ALA A 286 . 22.077 100.444 38.710 1.00 15.85 . 1 2169 286 . ATOM C C ALA A 286 . 23.334 101.272 38.479 1.00 17.92 . 1 2170 286 . ATOM O O ALA A 286 . 24.259 101.224 39.304 1.00 20.28 . 1 2171 286 . ATOM C CB ALA A 286 . 22.068 99.221 37.800 1.00 14.16 . 1 2172 287 . ATOM N N VAL A 287 . 23.360 102.030 37.378 1.00 10.54 . 1 2173 287 . ATOM C CA VAL A 287 . 24.502 102.888 37.058 1.00 15.05 . 1 2174 287 . ATOM C C VAL A 287 . 24.728 103.978 38.131 1.00 15.42 . 1 2175 287 . ATOM O O VAL A 287 . 25.874 104.240 38.529 1.00 11.48 . 1 2176 287 . ATOM C CB VAL A 287 . 24.349 103.537 35.653 1.00 11.58 . 1 2177 287 . ATOM C CG1 VAL A 287 . 25.409 104.587 35.428 1.00 4.14 . 1 2178 287 . ATOM C CG2 VAL A 287 . 24.468 102.482 34.595 1.00 12.54 . 1 2179 288 . ATOM N N ALA A 288 . 23.634 104.575 38.618 1.00 12.70 . 1 2180 288 . ATOM C CA ALA A 288 . 23.720 105.607 39.655 1.00 14.04 . 1 2181 288 . ATOM C C ALA A 288 . 24.281 105.019 40.940 1.00 18.56 . 1 2182 288 . ATOM O O ALA A 288 . 25.105 105.649 41.611 1.00 22.86 . 1 2183 288 . ATOM C CB ALA A 288 . 22.374 106.201 39.921 1.00 11.19 . 1 2184 289 . ATOM N N LEU A 289 . 23.805 103.819 41.283 1.00 18.08 . 1 2185 289 . ATOM C CA LEU A 289 . 24.249 103.091 42.478 1.00 16.20 . 1 2186 289 . ATOM C C LEU A 289 . 25.730 102.728 42.353 1.00 15.24 . 1 2187 289 . ATOM O O LEU A 289 . 26.484 102.805 43.325 1.00 10.71 . 1 2188 289 . ATOM C CB LEU A 289 . 23.390 101.840 42.697 1.00 13.06 . 1 2189 289 . ATOM C CG LEU A 289 . 21.936 102.116 43.104 1.00 16.36 . 1 2190 289 . ATOM C CD1 LEU A 289 . 21.214 100.837 43.326 1.00 11.27 . 1 2191 289 . ATOM C CD2 LEU A 289 . 21.886 102.960 44.371 1.00 18.86 . 1 2192 290 . ATOM N N MET A 290 . 26.153 102.405 41.133 1.00 15.51 . 1 2193 290 . ATOM C CA MET A 290 . 27.547 102.084 40.878 1.00 15.48 . 1 2194 290 . ATOM C C MET A 290 . 28.386 103.320 41.112 1.00 11.70 . 1 2195 290 . ATOM O O MET A 290 . 29.469 103.218 41.664 1.00 9.55 . 1 2196 290 . ATOM C CB MET A 290 . 27.745 101.586 39.455 1.00 15.85 . 1 2197 290 . ATOM C CG MET A 290 . 27.471 100.109 39.288 1.00 14.57 . 1 2198 290 . ATOM S SD MET A 290 . 27.683 99.568 37.587 1.00 27.79 . 1 2199 290 . ATOM C CE MET A 290 . 25.991 99.290 37.059 1.00 20.12 . 1 2200 291 . ATOM N N GLY A 291 . 27.874 104.482 40.699 1.00 9.77 . 1 2201 291 . ATOM C CA GLY A 291 . 28.585 105.741 40.907 1.00 13.34 . 1 2202 291 . ATOM C C GLY A 291 . 28.881 106.027 42.385 1.00 14.04 . 1 2203 291 . ATOM O O GLY A 291 . 30.002 106.410 42.758 1.00 15.71 . 1 2204 292 . ATOM N N SER A 292 . 27.868 105.813 43.225 1.00 15.67 . 1 2205 292 . ATOM C CA SER A 292 . 27.963 106.004 44.675 1.00 16.34 . 1 2206 292 . ATOM C C SER A 292 . 28.946 105.011 45.283 1.00 11.82 . 1 2207 292 . ATOM O O SER A 292 . 29.782 105.368 46.119 1.00 10.79 . 1 2208 292 . ATOM C CB SER A 292 . 26.586 105.808 45.326 1.00 19.76 . 1 2209 292 . ATOM O OG SER A 292 . 25.635 106.725 44.815 1.00 23.53 . 1 2210 293 . ATOM N N LEU A 293 . 28.803 103.753 44.886 1.00 8.33 . 1 2211 293 . ATOM C CA LEU A 293 . 29.694 102.704 45.359 1.00 12.63 . 1 2212 293 . ATOM C C LEU A 293 . 31.145 103.091 45.114 1.00 14.82 . 1 2213 293 . ATOM O O LEU A 293 . 31.985 102.945 46.002 1.00 22.45 . 1 2214 293 . ATOM C CB LEU A 293 . 29.409 101.396 44.627 1.00 7.25 . 1 2215 293 . ATOM C CG LEU A 293 . 30.345 100.245 44.939 1.00 2.12 . 1 2216 293 . ATOM C CD1 LEU A 293 . 30.209 99.834 46.408 1.00 5.40 . 1 2217 293 . ATOM C CD2 LEU A 293 . 30.020 99.095 44.015 1.00 4.51 . 1 2218 294 . ATOM N N PHE A 294 . 31.415 103.624 43.920 1.00 10.90 . 1 2219 294 . ATOM C CA PHE A 294 . 32.751 104.024 43.537 1.00 10.02 . 1 2220 294 . ATOM C C PHE A 294 . 33.175 105.400 43.985 1.00 16.32 . 1 2221 294 . ATOM O O PHE A 294 . 34.116 105.971 43.446 1.00 19.78 . 1 2222 294 . ATOM C CB PHE A 294 . 32.969 103.780 42.046 1.00 15.62 . 1 2223 294 . ATOM C CG PHE A 294 . 32.998 102.312 41.702 1.00 20.09 . 1 2224 294 . ATOM C CD1 PHE A 294 . 34.048 101.497 42.140 1.00 11.07 . 1 2225 294 . ATOM C CD2 PHE A 294 . 31.920 101.714 41.041 1.00 19.53 . 1 2226 294 . ATOM C CE1 PHE A 294 . 34.016 100.127 41.933 1.00 9.94 . 1 2227 294 . ATOM C CE2 PHE A 294 . 31.888 100.329 40.831 1.00 14.24 . 1 2228 294 . ATOM C CZ PHE A 294 . 32.935 99.542 41.280 1.00 16.97 . 1 2229 295 . ATOM N N GLY A 295 . 32.470 105.928 44.985 1.00 18.43 . 1 2230 295 . ATOM C CA GLY A 295 . 32.831 107.209 45.567 1.00 13.30 . 1 2231 295 . ATOM C C GLY A 295 . 32.224 108.521 45.137 1.00 14.04 . 1 2232 295 . ATOM O O GLY A 295 . 32.645 109.580 45.618 1.00 17.12 . 1 2233 296 . ATOM N N GLU A 296 . 31.247 108.478 44.247 1.00 16.19 . 1 2234 296 . ATOM C CA GLU A 296 . 30.602 109.699 43.792 1.00 15.98 . 1 2235 296 . ATOM C C GLU A 296 . 29.902 110.301 45.013 1.00 19.88 . 1 2236 296 . ATOM O O GLU A 296 . 29.288 109.574 45.795 1.00 19.22 . 1 2237 296 . ATOM C CB GLU A 296 . 29.612 109.325 42.706 1.00 16.24 . 1 2238 296 . ATOM C CG GLU A 296 . 29.048 110.432 41.889 1.00 20.69 . 1 2239 296 . ATOM C CD GLU A 296 . 28.344 109.879 40.666 1.00 32.64 . 1 2240 296 . ATOM O OE1 GLU A 296 . 27.228 109.317 40.807 1.00 37.67 . 1 2241 296 . ATOM O OE2 GLU A 296 . 28.936 109.962 39.566 1.00 46.02 . 1 2242 297 . ATOM N N LYS A 297 . 30.033 111.613 45.207 1.00 22.21 . 1 2243 297 . ATOM C CA LYS A 297 . 29.403 112.276 46.352 1.00 20.42 . 1 2244 297 . ATOM C C LYS A 297 . 28.654 113.546 45.972 1.00 22.16 . 1 2245 297 . ATOM O O LYS A 297 . 28.985 114.194 44.987 1.00 22.34 . 1 2246 297 . ATOM C CB LYS A 297 . 30.449 112.574 47.413 1.00 20.43 . 1 2247 297 . ATOM C CG LYS A 297 . 31.174 111.333 47.879 1.00 17.20 . 1 2248 297 . ATOM C CD LYS A 297 . 32.322 111.671 48.786 1.00 20.29 . 1 2249 297 . ATOM C CE LYS A 297 . 31.814 112.405 50.004 1.00 26.84 . 1 2250 297 . ATOM N NZ LYS A 297 . 32.952 112.825 50.879 1.00 44.57 . 1 2251 298 . ATOM N N LEU A 298 . 27.640 113.891 46.763 1.00 23.20 . 1 2252 298 . ATOM C CA LEU A 298 . 26.807 115.071 46.513 1.00 17.57 . 1 2253 298 . ATOM C C LEU A 298 . 27.517 116.386 46.823 1.00 19.27 . 1 2254 298 . ATOM O O LEU A 298 . 27.216 117.424 46.228 1.00 15.70 . 1 2255 298 . ATOM C CB LEU A 298 . 25.510 114.973 47.324 1.00 4.10 . 1 2256 298 . ATOM C CG LEU A 298 . 24.691 113.699 47.100 1.00 1.29 . 1 2257 298 . ATOM C CD1 LEU A 298 . 23.443 113.648 48.001 1.00 4.13 . 1 2258 298 . ATOM C CD2 LEU A 298 . 24.311 113.600 45.627 1.00 3.47 . 1 2259 299 . ATOM N N MET A 299 . 28.429 116.321 47.790 1.00 21.08 . 1 2260 299 . ATOM C CA MET A 299 . 29.217 117.467 48.233 1.00 30.43 . 1 2261 299 . ATOM C C MET A 299 . 30.699 117.129 48.123 1.00 33.67 . 1 2262 299 . ATOM O O MET A 299 . 31.516 118.072 48.059 1.00 37.41 . 1 2263 299 . ATOM C CB MET A 299 . 28.849 117.851 49.680 1.00 33.18 . 1 2264 299 . ATOM C CG MET A 299 . 29.757 118.891 50.356 1.00 42.93 . 1 2265 299 . ATOM S SD MET A 299 . 30.437 120.254 49.313 1.00 38.79 . 1 2266 299 . ATOM C CE MET A 299 . 31.446 121.068 50.490 1.00 37.11 . 1 2267 299 . ATOM O OXT MET A 299 . 31.026 115.925 48.048 1.00 41.10 . 1 2268 #299 . TER # . . MET A 299 . . . . . . . 1 2269 2 . ATOM N N LYS B 2 . 2.622 137.620 64.638 1.00 39.65 . 1 2270 2 . ATOM C CA LYS B 2 . 3.002 138.826 63.842 1.00 32.92 . 1 2271 2 . ATOM C C LYS B 2 . 2.288 138.773 62.489 1.00 31.47 . 1 2272 2 . ATOM O O LYS B 2 . 2.282 137.727 61.824 1.00 31.37 . 1 2273 2 . ATOM C CB LYS B 2 . 4.519 138.871 63.672 1.00 29.91 . 1 2274 2 . ATOM C CG LYS B 2 . 5.023 140.048 62.860 1.00 36.90 . 1 2275 2 . ATOM C CD LYS B 2 . 6.530 140.260 63.056 1.00 41.46 . 1 2276 2 . ATOM C CE LYS B 2 . 6.864 140.812 64.465 1.00 44.64 . 1 2277 2 . ATOM N NZ LYS B 2 . 8.320 141.176 64.673 1.00 35.32 . 1 2278 3 . ATOM N N PRO B 3 . 1.688 139.904 62.060 1.00 26.79 . 1 2279 3 . ATOM C CA PRO B 3 . 0.953 140.018 60.792 1.00 25.30 . 1 2280 3 . ATOM C C PRO B 3 . 1.842 139.667 59.614 1.00 27.74 . 1 2281 3 . ATOM O O PRO B 3 . 3.042 139.943 59.643 1.00 22.90 . 1 2282 3 . ATOM C CB PRO B 3 . 0.579 141.491 60.747 1.00 19.50 . 1 2283 3 . ATOM C CG PRO B 3 . 0.575 141.897 62.159 1.00 20.80 . 1 2284 3 . ATOM C CD PRO B 3 . 1.797 141.223 62.695 1.00 17.23 . 1 2285 4 . ATOM N N ILE B 4 . 1.246 139.055 58.591 1.00 27.78 . 1 2286 4 . ATOM C CA ILE B 4 . 1.986 138.635 57.407 1.00 22.96 . 1 2287 4 . ATOM C C ILE B 4 . 1.658 139.526 56.214 1.00 20.26 . 1 2288 4 . ATOM O O ILE B 4 . 0.536 140.013 56.093 1.00 22.22 . 1 2289 4 . ATOM C CB ILE B 4 . 1.656 137.136 57.024 1.00 23.59 . 1 2290 4 . ATOM C CG1 ILE B 4 . 1.993 136.171 58.170 1.00 25.89 . 1 2291 4 . ATOM C CG2 ILE B 4 . 2.488 136.678 55.829 1.00 25.79 . 1 2292 4 . ATOM C CD1 ILE B 4 . 1.626 134.715 57.853 1.00 22.57 . 1 2293 5 . ATOM N N SER B 5 . 2.658 139.756 55.359 1.00 16.32 . 1 2294 5 . ATOM C CA SER B 5 . 2.498 140.537 54.132 1.00 16.32 . 1 2295 5 . ATOM C C SER B 5 . 3.048 139.706 52.986 1.00 18.97 . 1 2296 5 . ATOM O O SER B 5 . 4.224 139.322 52.975 1.00 17.16 . 1 2297 5 . ATOM C CB SER B 5 . 3.242 141.871 54.184 1.00 15.03 . 1 2298 5 . ATOM O OG SER B 5 . 2.740 142.691 55.214 1.00 15.12 . 1 2299 6 . ATOM N N ILE B 6 . 2.171 139.410 52.037 1.00 20.96 . 1 2300 6 . ATOM C CA ILE B 6 . 2.526 138.632 50.877 1.00 22.21 . 1 2301 6 . ATOM C C ILE B 6 . 2.965 139.528 49.726 1.00 21.88 . 1 2302 6 . ATOM O O ILE B 6 . 2.310 140.534 49.418 1.00 24.20 . 1 2303 6 . ATOM C CB ILE B 6 . 1.336 137.745 50.431 1.00 22.18 . 1 2304 6 . ATOM C CG1 ILE B 6 . 1.101 136.646 51.467 1.00 16.83 . 1 2305 6 . ATOM C CG2 ILE B 6 . 1.605 137.127 49.043 1.00 24.11 . 1 2306 6 . ATOM C CD1 ILE B 6 . -0.006 135.712 51.092 1.00 19.38 . 1 2307 7 . ATOM N N ILE B 7 . 4.105 139.177 49.132 1.00 15.21 . 1 2308 7 . ATOM C CA ILE B 7 . 4.632 139.900 47.985 1.00 14.23 . 1 2309 7 . ATOM C C ILE B 7 . 4.967 138.886 46.896 1.00 15.80 . 1 2310 7 . ATOM O O ILE B 7 . 5.825 138.034 47.101 1.00 17.26 . 1 2311 7 . ATOM C CB ILE B 7 . 5.917 140.688 48.313 1.00 13.60 . 1 2312 7 . ATOM C CG1 ILE B 7 . 5.645 141.757 49.379 1.00 10.30 . 1 2313 7 . ATOM C CG2 ILE B 7 . 6.438 141.372 47.050 1.00 5.15 . 1 2314 7 . ATOM C CD1 ILE B 7 . 6.920 142.403 49.951 1.00 6.96 . 1 2315 8 . ATOM N N GLY B 8 . 4.243 138.936 45.777 1.00 14.93 . 1 2316 8 . ATOM C CA GLY B 8 . 4.517 138.044 44.669 1.00 18.30 . 1 2317 8 . ATOM C C GLY B 8 . 5.625 138.626 43.797 1.00 25.63 . 1 2318 8 . ATOM O O GLY B 8 . 5.700 139.843 43.598 1.00 25.17 . 1 2319 9 . ATOM N N VAL B 9 . 6.522 137.768 43.316 1.00 22.82 . 1 2320 9 . ATOM C CA VAL B 9 . 7.615 138.213 42.467 1.00 18.78 . 1 2321 9 . ATOM C C VAL B 9 . 7.601 137.312 41.242 1.00 17.50 . 1 2322 9 . ATOM O O VAL B 9 . 8.237 136.271 41.217 1.00 18.97 . 1 2323 9 . ATOM C CB VAL B 9 . 8.991 138.090 43.172 1.00 15.26 . 1 2324 9 . ATOM C CG1 VAL B 9 . 10.040 138.848 42.389 1.00 22.57 . 1 2325 9 . ATOM C CG2 VAL B 9 . 8.921 138.617 44.570 1.00 16.39 . 1 2326 10 . ATOM N N PRO B 10 . 6.836 137.692 40.218 1.00 19.70 . 1 2327 10 . ATOM C CA PRO B 10 . 6.693 136.954 38.954 1.00 18.24 . 1 2328 10 . ATOM C C PRO B 10 . 7.963 136.959 38.123 1.00 18.26 . 1 2329 10 . ATOM O O PRO B 10 . 7.971 137.424 36.994 1.00 19.89 . 1 2330 10 . ATOM C CB PRO B 10 . 5.569 137.711 38.254 1.00 18.04 . 1 2331 10 . ATOM C CG PRO B 10 . 5.740 139.110 38.759 1.00 17.56 . 1 2332 10 . ATOM C CD PRO B 10 . 5.991 138.902 40.222 1.00 19.69 . 1 2333 11 . ATOM N N MET B 11 . 9.004 136.342 38.664 1.00 22.54 . 1 2334 11 . ATOM C CA MET B 11 . 10.310 136.289 38.033 1.00 25.82 . 1 2335 11 . ATOM C C MET B 11 . 10.689 134.964 37.364 1.00 25.58 . 1 2336 11 . ATOM O O MET B 11 . 10.533 133.903 37.962 1.00 25.20 . 1 2337 11 . ATOM C CB MET B 11 . 11.350 136.602 39.106 1.00 25.23 . 1 2338 11 . ATOM C CG MET B 11 . 12.782 136.588 38.623 1.00 26.64 . 1 2339 11 . ATOM S SD MET B 11 . 13.158 138.082 37.714 1.00 27.13 . 1 2340 11 . ATOM C CE MET B 11 . 14.185 138.893 38.940 1.00 27.81 . 1 2341 12 . ATOM N N ASP B 12 . 11.195 135.027 36.130 1.00 26.77 . 1 2342 12 . ATOM C CA ASP B 12 . 11.675 133.819 35.441 1.00 27.17 . 1 2343 12 . ATOM C C ASP B 12 . 13.001 134.077 34.719 1.00 30.28 . 1 2344 12 . ATOM O O ASP B 12 . 13.604 133.165 34.142 1.00 29.21 . 1 2345 12 . ATOM C CB ASP B 12 . 10.627 133.195 34.503 1.00 24.80 . 1 2346 12 . ATOM C CG ASP B 12 . 10.276 134.067 33.304 1.00 29.66 . 1 2347 12 . ATOM O OD1 ASP B 12 . 10.863 135.158 33.106 1.00 28.75 . 1 2348 12 . ATOM O OD2 ASP B 12 . 9.375 133.634 32.548 1.00 33.32 . 1 2349 13 . ATOM N N LEU B 13 . 13.469 135.323 34.822 1.00 34.92 . 1 2350 13 . ATOM C CA LEU B 13 . 14.714 135.772 34.197 1.00 31.60 . 1 2351 13 . ATOM C C LEU B 13 . 15.939 135.199 34.878 1.00 30.24 . 1 2352 13 . ATOM O O LEU B 13 . 17.053 135.363 34.397 1.00 32.26 . 1 2353 13 . ATOM C CB LEU B 13 . 14.786 137.299 34.217 1.00 29.72 . 1 2354 13 . ATOM C CG LEU B 13 . 13.678 137.981 33.410 1.00 26.59 . 1 2355 13 . ATOM C CD1 LEU B 13 . 13.714 139.478 33.615 1.00 31.56 . 1 2356 13 . ATOM C CD2 LEU B 13 . 13.845 137.640 31.953 1.00 27.64 . 1 2357 14 . ATOM N N GLY B 14 . 15.730 134.544 36.013 1.00 28.59 . 1 2358 14 . ATOM C CA GLY B 14 . 16.839 133.956 36.743 1.00 23.14 . 1 2359 14 . ATOM C C GLY B 14 . 17.259 132.621 36.170 1.00 21.29 . 1 2360 14 . ATOM O O GLY B 14 . 18.295 132.079 36.553 1.00 18.72 . 1 2361 15 . ATOM N N GLN B 15 . 16.451 132.101 35.250 1.00 16.63 . 1 2362 15 . ATOM C CA GLN B 15 . 16.718 130.830 34.599 1.00 14.13 . 1 2363 15 . ATOM C C GLN B 15 . 16.058 130.825 33.224 1.00 19.25 . 1 2364 15 . ATOM O O GLN B 15 . 15.554 131.868 32.781 1.00 21.46 . 1 2365 15 . ATOM C CB GLN B 15 . 16.241 129.668 35.465 1.00 9.07 . 1 2366 15 . ATOM C CG GLN B 15 . 14.870 129.871 36.060 1.00 11.06 . 1 2367 15 . ATOM C CD GLN B 15 . 13.740 129.452 35.140 1.00 9.09 . 1 2368 15 . ATOM O OE1 GLN B 15 . 13.386 128.276 35.078 1.00 10.75 . 1 2369 15 . ATOM N NE2 GLN B 15 . 13.145 130.415 34.451 1.00 6.92 . 1 2370 16 . ATOM N N THR B 16 . 15.983 129.656 32.586 1.00 14.13 . 1 2371 16 . ATOM C CA THR B 16 . 15.444 129.590 31.230 1.00 14.50 . 1 2372 16 . ATOM C C THR B 16 . 14.086 129.016 30.965 1.00 15.99 . 1 2373 16 . ATOM O O THR B 16 . 13.550 129.229 29.891 1.00 21.44 . 1 2374 16 . ATOM C CB THR B 16 . 16.410 128.882 30.274 1.00 14.89 . 1 2375 16 . ATOM O OG1 THR B 16 . 16.761 127.602 30.812 1.00 22.16 . 1 2376 16 . ATOM C CG2 THR B 16 . 17.656 129.717 30.059 1.00 9.54 . 1 2377 17 . ATOM N N ARG B 17 . 13.555 128.252 31.903 1.00 15.12 . 1 2378 17 . ATOM C CA ARG B 17 . 12.248 127.649 31.733 1.00 13.94 . 1 2379 17 . ATOM C C ARG B 17 . 11.191 128.696 32.012 1.00 15.57 . 1 2380 17 . ATOM O O ARG B 17 . 11.126 129.248 33.096 1.00 9.10 . 1 2381 17 . ATOM C CB ARG B 17 . 12.083 126.475 32.697 1.00 19.89 . 1 2382 17 . ATOM C CG ARG B 17 . 13.237 125.499 32.665 1.00 17.67 . 1 2383 17 . ATOM C CD ARG B 17 . 13.092 124.501 31.547 1.00 19.23 . 1 2384 17 . ATOM N NE ARG B 17 . 12.911 123.166 32.112 1.00 21.54 . 1 2385 17 . ATOM C CZ ARG B 17 . 11.962 122.322 31.736 1.00 22.21 . 1 2386 17 . ATOM N NH1 ARG B 17 . 11.109 122.669 30.773 1.00 23.65 . 1 2387 17 . ATOM N NH2 ARG B 17 . 11.819 121.167 32.377 1.00 22.55 . 1 2388 18 . ATOM N N ARG B 18 . 10.371 128.980 31.013 1.00 20.41 . 1 2389 18 . ATOM C CA ARG B 18 . 9.329 129.969 31.180 1.00 24.42 . 1 2390 18 . ATOM C C ARG B 18 . 8.198 129.377 31.998 1.00 25.14 . 1 2391 18 . ATOM O O ARG B 18 . 8.081 128.153 32.099 1.00 20.92 . 1 2392 18 . ATOM C CB ARG B 18 . 8.839 130.460 29.816 1.00 28.48 . 1 2393 18 . ATOM C CG ARG B 18 . 9.904 131.213 29.048 1.00 35.35 . 1 2394 18 . ATOM C CD ARG B 18 . 10.390 132.398 29.860 1.00 44.73 . 1 2395 18 . ATOM N NE ARG B 18 . 11.782 132.774 29.576 1.00 60.49 . 1 2396 18 . ATOM C CZ ARG B 18 . 12.803 132.656 30.433 1.00 62.70 . 1 2397 18 . ATOM N NH1 ARG B 18 . 12.623 132.151 31.654 1.00 62.07 . 1 2398 18 . ATOM N NH2 ARG B 18 . 14.005 133.109 30.087 1.00 65.37 . 1 2399 19 . ATOM N N GLY B 19 . 7.413 130.246 32.634 1.00 25.95 . 1 2400 19 . ATOM C CA GLY B 19 . 6.293 129.785 33.431 1.00 18.76 . 1 2401 19 . ATOM C C GLY B 19 . 6.464 129.986 34.913 1.00 16.33 . 1 2402 19 . ATOM O O GLY B 19 . 5.473 130.175 35.602 1.00 19.23 . 1 2403 20 . ATOM N N VAL B 20 . 7.702 129.933 35.410 1.00 15.26 . 1 2404 20 . ATOM C CA VAL B 20 . 7.958 130.114 36.843 1.00 16.02 . 1 2405 20 . ATOM C C VAL B 20 . 7.513 131.508 37.332 1.00 18.33 . 1 2406 20 . ATOM O O VAL B 20 . 7.408 131.763 38.529 1.00 20.09 . 1 2407 20 . ATOM C CB VAL B 20 . 9.429 129.749 37.232 1.00 9.47 . 1 2408 20 . ATOM C CG1 VAL B 20 . 10.401 130.509 36.402 1.00 14.76 . 1 2409 20 . ATOM C CG2 VAL B 20 . 9.673 129.982 38.723 1.00 6.57 . 1 2410 21 . ATOM N N ASP B 21 . 7.179 132.381 36.385 1.00 15.98 . 1 2411 21 . ATOM C CA ASP B 21 . 6.682 133.713 36.710 1.00 15.32 . 1 2412 21 . ATOM C C ASP B 21 . 5.213 133.613 37.121 1.00 15.69 . 1 2413 21 . ATOM O O ASP B 21 . 4.645 134.554 37.658 1.00 18.96 . 1 2414 21 . ATOM C CB ASP B 21 . 6.831 134.658 35.516 1.00 11.14 . 1 2415 21 . ATOM C CG ASP B 21 . 6.217 134.109 34.250 1.00 20.69 . 1 2416 21 . ATOM O OD1 ASP B 21 . 6.618 133.015 33.795 1.00 21.63 . 1 2417 21 . ATOM O OD2 ASP B 21 . 5.334 134.791 33.693 1.00 26.54 . 1 2418 22 . ATOM N N MET B 22 . 4.616 132.448 36.883 1.00 13.40 . 1 2419 22 . ATOM C CA MET B 22 . 3.229 132.195 37.223 1.00 5.94 . 1 2420 22 . ATOM C C MET B 22 . 3.103 131.589 38.616 1.00 11.49 . 1 2421 22 . ATOM O O MET B 22 . 1.981 131.392 39.103 1.00 12.91 . 1 2422 22 . ATOM C CB MET B 22 . 2.594 131.258 36.198 1.00 12.50 . 1 2423 22 . ATOM C CG MET B 22 . 2.622 131.759 34.750 1.00 15.44 . 1 2424 22 . ATOM S SD MET B 22 . 1.787 130.639 33.598 1.00 28.75 . 1 2425 22 . ATOM C CE MET B 22 . 0.895 131.793 32.695 1.00 33.55 . 1 2426 23 . ATOM N N GLY B 23 . 4.251 131.289 39.242 1.00 15.41 . 1 2427 23 . ATOM C CA GLY B 23 . 4.290 130.726 40.587 1.00 8.86 . 1 2428 23 . ATOM C C GLY B 23 . 3.477 131.503 41.626 1.00 13.96 . 1 2429 23 . ATOM O O GLY B 23 . 2.708 130.893 42.383 1.00 18.45 . 1 2430 24 . ATOM N N PRO B 24 . 3.609 132.842 41.706 1.00 13.87 . 1 2431 24 . ATOM C CA PRO B 24 . 2.845 133.623 42.687 1.00 17.96 . 1 2432 24 . ATOM C C PRO B 24 . 1.323 133.425 42.608 1.00 20.36 . 1 2433 24 . ATOM O O PRO B 24 . 0.664 133.215 43.630 1.00 22.01 . 1 2434 24 . ATOM C CB PRO B 24 . 3.239 135.053 42.344 1.00 18.80 . 1 2435 24 . ATOM C CG PRO B 24 . 4.662 134.887 41.944 1.00 19.02 . 1 2436 24 . ATOM C CD PRO B 24 . 4.580 133.707 41.017 1.00 14.04 . 1 2437 25 . ATOM N N SER B 25 . 0.763 133.487 41.402 1.00 21.75 . 1 2438 25 . ATOM C CA SER B 25 . -0.676 133.300 41.248 1.00 25.73 . 1 2439 25 . ATOM C C SER B 25 . -1.121 131.846 41.405 1.00 24.58 . 1 2440 25 . ATOM O O SER B 25 . -2.247 131.577 41.819 1.00 23.44 . 1 2441 25 . ATOM C CB SER B 25 . -1.180 133.897 39.927 1.00 28.78 . 1 2442 25 . ATOM O OG SER B 25 . -1.397 135.302 40.055 1.00 37.01 . 1 2443 26 . ATOM N N ALA B 26 . -0.228 130.912 41.097 1.00 17.21 . 1 2444 26 . ATOM C CA ALA B 26 . -0.554 129.507 41.235 1.00 14.78 . 1 2445 26 . ATOM C C ALA B 26 . -0.754 129.214 42.715 1.00 18.81 . 1 2446 26 . ATOM O O ALA B 26 . -1.675 128.483 43.086 1.00 16.01 . 1 2447 26 . ATOM C CB ALA B 26 . 0.559 128.654 40.678 1.00 9.64 . 1 2448 27 . ATOM N N MET B 27 . 0.135 129.762 43.552 1.00 16.27 . 1 2449 27 . ATOM C CA MET B 27 . 0.039 129.585 45.003 1.00 15.59 . 1 2450 27 . ATOM C C MET B 27 . -1.156 130.346 45.598 1.00 16.81 . 1 2451 27 . ATOM O O MET B 27 . -1.790 129.866 46.542 1.00 18.77 . 1 2452 27 . ATOM C CB MET B 27 . 1.337 129.977 45.699 1.00 11.20 . 1 2453 27 . ATOM C CG MET B 27 . 2.470 129.094 45.324 1.00 13.33 . 1 2454 27 . ATOM S SD MET B 27 . 3.934 129.414 46.275 1.00 16.02 . 1 2455 27 . ATOM C CE MET B 27 . 4.895 130.433 45.147 1.00 10.42 . 1 2456 28 . ATOM N N ARG B 28 . -1.448 131.536 45.072 1.00 12.62 . 1 2457 28 . ATOM C CA ARG B 28 . -2.600 132.291 45.531 1.00 11.32 . 1 2458 28 . ATOM C C ARG B 28 . -3.834 131.447 45.202 1.00 15.66 . 1 2459 28 . ATOM O O ARG B 28 . -4.737 131.297 46.037 1.00 16.59 . 1 2460 28 . ATOM C CB ARG B 28 . -2.704 133.614 44.803 1.00 9.38 . 1 2461 28 . ATOM C CG ARG B 28 . -1.756 134.664 45.293 1.00 6.35 . 1 2462 28 . ATOM C CD ARG B 28 . -1.949 135.959 44.501 1.00 9.18 . 1 2463 28 . ATOM N NE ARG B 28 . -1.133 137.043 45.038 1.00 11.57 . 1 2464 28 . ATOM C CZ ARG B 28 . -0.051 137.550 44.452 1.00 10.13 . 1 2465 28 . ATOM N NH1 ARG B 28 . 0.373 137.089 43.285 1.00 8.61 . 1 2466 28 . ATOM N NH2 ARG B 28 . 0.616 138.521 45.055 1.00 15.63 . 1 2467 29 . ATOM N N TYR B 29 . -3.854 130.874 43.995 1.00 15.25 . 1 2468 29 . ATOM C CA TYR B 29 . -4.965 130.032 43.559 1.00 16.27 . 1 2469 29 . ATOM C C TYR B 29 . -4.974 128.727 44.316 1.00 17.09 . 1 2470 29 . ATOM O O TYR B 29 . -6.004 128.078 44.391 1.00 25.22 . 1 2471 29 . ATOM C CB TYR B 29 . -4.923 129.741 42.065 1.00 20.19 . 1 2472 29 . ATOM C CG TYR B 29 . -5.115 130.957 41.185 1.00 23.62 . 1 2473 29 . ATOM C CD1 TYR B 29 . -5.655 132.137 41.699 1.00 16.57 . 1 2474 29 . ATOM C CD2 TYR B 29 . -4.721 130.935 39.837 1.00 23.47 . 1 2475 29 . ATOM C CE1 TYR B 29 . -5.794 133.272 40.891 1.00 21.28 . 1 2476 29 . ATOM C CE2 TYR B 29 . -4.854 132.055 39.024 1.00 26.19 . 1 2477 29 . ATOM C CZ TYR B 29 . -5.390 133.226 39.554 1.00 26.71 . 1 2478 29 . ATOM O OH TYR B 29 . -5.505 134.351 38.760 1.00 29.88 . 1 2479 30 . ATOM N N ALA B 30 . -3.825 128.323 44.849 1.00 19.01 . 1 2480 30 . ATOM C CA ALA B 30 . -3.754 127.101 45.640 1.00 13.99 . 1 2481 30 . ATOM C C ALA B 30 . -4.279 127.419 47.048 1.00 14.76 . 1 2482 30 . ATOM O O ALA B 30 . -4.254 126.571 47.924 1.00 21.81 . 1 2483 30 . ATOM C CB ALA B 30 . -2.333 126.577 45.695 1.00 11.22 . 1 2484 31 . ATOM N N GLY B 31 . -4.681 128.670 47.270 1.00 18.33 . 1 2485 31 . ATOM C CA GLY B 31 . -5.265 129.083 48.544 1.00 20.30 . 1 2486 31 . ATOM C C GLY B 31 . -4.406 129.519 49.709 1.00 20.53 . 1 2487 31 . ATOM O O GLY B 31 . -4.750 129.236 50.860 1.00 21.21 . 1 2488 32 . ATOM N N VAL B 32 . -3.353 130.281 49.429 1.00 17.95 . 1 2489 32 . ATOM C CA VAL B 32 . -2.444 130.725 50.474 1.00 17.71 . 1 2490 32 . ATOM C C VAL B 32 . -3.084 131.653 51.506 1.00 16.25 . 1 2491 32 . ATOM O O VAL B 32 . -2.832 131.542 52.710 1.00 13.22 . 1 2492 32 . ATOM C CB VAL B 32 . -1.143 131.352 49.860 1.00 22.13 . 1 2493 32 . ATOM C CG1 VAL B 32 . -1.456 132.614 49.092 1.00 21.01 . 1 2494 32 . ATOM C CG2 VAL B 32 . -0.092 131.617 50.948 1.00 21.99 . 1 2495 33 . ATOM N N ILE B 33 . -3.927 132.558 51.037 1.00 18.17 . 1 2496 33 . ATOM C CA ILE B 33 . -4.583 133.488 51.934 1.00 22.86 . 1 2497 33 . ATOM C C ILE B 33 . -5.537 132.782 52.897 1.00 24.04 . 1 2498 33 . ATOM O O ILE B 33 . -5.443 132.937 54.111 1.00 25.74 . 1 2499 33 . ATOM C CB ILE B 33 . -5.353 134.549 51.156 1.00 21.19 . 1 2500 33 . ATOM C CG1 ILE B 33 . -4.401 135.309 50.227 1.00 15.59 . 1 2501 33 . ATOM C CG2 ILE B 33 . -6.020 135.492 52.124 1.00 17.38 . 1 2502 33 . ATOM C CD1 ILE B 33 . -3.345 136.076 50.949 1.00 13.92 . 1 2503 34 . ATOM N N GLU B 34 . -6.425 131.975 52.342 1.00 23.59 . 1 2504 34 . ATOM C CA GLU B 34 . -7.410 131.235 53.121 1.00 27.06 . 1 2505 34 . ATOM C C GLU B 34 . -6.728 130.372 54.153 1.00 24.75 . 1 2506 34 . ATOM O O GLU B 34 . -7.141 130.321 55.300 1.00 34.35 . 1 2507 34 . ATOM C CB GLU B 34 . -8.260 130.333 52.216 1.00 33.02 . 1 2508 34 . ATOM C CG GLU B 34 . -9.061 131.068 51.140 1.00 45.00 . 1 2509 34 . ATOM C CD GLU B 34 . -8.180 131.820 50.128 1.00 55.77 . 1 2510 34 . ATOM O OE1 GLU B 34 . -7.449 131.152 49.352 1.00 54.65 . 1 2511 34 . ATOM O OE2 GLU B 34 . -8.210 133.080 50.125 1.00 64.39 . 1 2512 35 . ATOM N N ARG B 35 . -5.679 129.691 53.729 1.00 19.81 . 1 2513 35 . ATOM C CA ARG B 35 . -4.919 128.817 54.605 1.00 18.63 . 1 2514 35 . ATOM C C ARG B 35 . -4.400 129.555 55.837 1.00 20.12 . 1 2515 35 . ATOM O O ARG B 35 . -4.578 129.111 56.973 1.00 19.29 . 1 2516 35 . ATOM C CB ARG B 35 . -3.740 128.250 53.828 1.00 19.88 . 1 2517 35 . ATOM C CG ARG B 35 . -3.014 127.111 54.490 1.00 19.38 . 1 2518 35 . ATOM C CD ARG B 35 . -3.916 125.945 54.535 1.00 22.35 . 1 2519 35 . ATOM N NE ARG B 35 . -3.201 124.706 54.799 1.00 23.01 . 1 2520 35 . ATOM C CZ ARG B 35 . -3.167 123.675 53.957 1.00 18.57 . 1 2521 35 . ATOM N NH1 ARG B 35 . -3.788 123.737 52.780 1.00 12.25 . 1 2522 35 . ATOM N NH2 ARG B 35 . -2.586 122.548 54.334 1.00 14.64 . 1 2523 36 . ATOM N N LEU B 36 . -3.803 130.715 55.598 1.00 21.71 . 1 2524 36 . ATOM C CA LEU B 36 . -3.211 131.504 56.666 1.00 23.16 . 1 2525 36 . ATOM C C LEU B 36 . -4.206 132.262 57.518 1.00 20.95 . 1 2526 36 . ATOM O O LEU B 36 . -3.956 132.518 58.696 1.00 17.85 . 1 2527 36 . ATOM C CB LEU B 36 . -2.136 132.443 56.098 1.00 23.58 . 1 2528 36 . ATOM C CG LEU B 36 . -0.971 131.721 55.402 1.00 16.42 . 1 2529 36 . ATOM C CD1 LEU B 36 . 0.022 132.701 54.812 1.00 16.43 . 1 2530 36 . ATOM C CD2 LEU B 36 . -0.295 130.808 56.396 1.00 12.56 . 1 2531 37 . ATOM N N GLU B 37 . -5.335 132.623 56.928 1.00 21.21 . 1 2532 37 . ATOM C CA GLU B 37 . -6.348 133.341 57.677 1.00 21.78 . 1 2533 37 . ATOM C C GLU B 37 . -6.933 132.394 58.711 1.00 26.27 . 1 2534 37 . ATOM O O GLU B 37 . -7.222 132.802 59.825 1.00 33.07 . 1 2535 37 . ATOM C CB GLU B 37 . -7.452 133.854 56.751 1.00 20.09 . 1 2536 37 . ATOM C CG GLU B 37 . -7.081 135.102 55.969 1.00 20.00 . 1 2537 37 . ATOM C CD GLU B 37 . -8.176 135.562 55.027 1.00 24.83 . 1 2538 37 . ATOM O OE1 GLU B 37 . -8.925 134.695 54.488 1.00 27.64 . 1 2539 37 . ATOM O OE2 GLU B 37 . -8.272 136.800 54.825 1.00 23.63 . 1 2540 38 . ATOM N N ARG B 38 . -7.053 131.119 58.350 1.00 30.26 . 1 2541 38 . ATOM C CA ARG B 38 . -7.619 130.107 59.237 1.00 32.76 . 1 2542 38 . ATOM C C ARG B 38 . -6.812 129.957 60.516 1.00 32.94 . 1 2543 38 . ATOM O O ARG B 38 . -7.336 129.502 61.531 1.00 36.51 . 1 2544 38 . ATOM C CB ARG B 38 . -7.713 128.749 58.528 1.00 38.00 . 1 2545 38 . ATOM C CG ARG B 38 . -8.775 128.661 57.439 1.00 53.22 . 1 2546 38 . ATOM C CD ARG B 38 . -8.796 127.263 56.809 1.00 66.74 . 1 2547 38 . ATOM N NE ARG B 38 . -8.313 127.244 55.424 1.00 76.38 . 1 2548 38 . ATOM C CZ ARG B 38 . -7.603 126.253 54.885 1.00 79.56 . 1 2549 38 . ATOM N NH1 ARG B 38 . -7.279 125.184 55.612 1.00 81.10 . 1 2550 38 . ATOM N NH2 ARG B 38 . -7.219 126.329 53.614 1.00 78.29 . 1 2551 39 . ATOM N N LEU B 39 . -5.531 130.314 60.455 1.00 32.71 . 1 2552 39 . ATOM C CA LEU B 39 . -4.639 130.216 61.613 1.00 32.88 . 1 2553 39 . ATOM C C LEU B 39 . -4.711 131.537 62.349 1.00 35.03 . 1 2554 39 . ATOM O O LEU B 39 . -3.823 131.901 63.131 1.00 35.06 . 1 2555 39 . ATOM C CB LEU B 39 . -3.191 129.925 61.182 1.00 28.70 . 1 2556 39 . ATOM C CG LEU B 39 . -2.969 128.666 60.338 1.00 32.85 . 1 2557 39 . ATOM C CD1 LEU B 39 . -1.499 128.543 59.848 1.00 30.17 . 1 2558 39 . ATOM C CD2 LEU B 39 . -3.399 127.467 61.161 1.00 20.40 . 1 2559 40 . ATOM N N HIS B 40 . -5.766 132.274 62.033 1.00 33.66 . 1 2560 40 . ATOM C CA HIS B 40 . -6.054 133.560 62.639 1.00 37.70 . 1 2561 40 . ATOM C C HIS B 40 . -5.007 134.644 62.454 1.00 35.82 . 1 2562 40 . ATOM O O HIS B 40 . -4.834 135.496 63.313 1.00 43.04 . 1 2563 40 . ATOM C CB HIS B 40 . -6.436 133.374 64.117 1.00 37.12 . 1 2564 40 . ATOM C CG HIS B 40 . -7.649 132.514 64.307 1.00 39.65 . 1 2565 40 . ATOM N ND1 HIS B 40 . -8.860 132.794 63.707 1.00 38.49 . 1 2566 40 . ATOM C CD2 HIS B 40 . -7.816 131.334 64.954 1.00 44.23 . 1 2567 40 . ATOM C CE1 HIS B 40 . -9.716 131.822 63.967 1.00 43.43 . 1 2568 40 . ATOM N NE2 HIS B 40 . -9.109 130.923 64.722 1.00 47.22 . 1 2569 41 . ATOM N N TYR B 41 . -4.345 134.638 61.307 1.00 31.55 . 1 2570 41 . ATOM C CA TYR B 41 . -3.346 135.653 61.005 1.00 26.73 . 1 2571 41 . ATOM C C TYR B 41 . -3.946 136.863 60.333 1.00 28.85 . 1 2572 41 . ATOM O O TYR B 41 . -4.995 136.774 59.672 1.00 32.70 . 1 2573 41 . ATOM C CB TYR B 41 . -2.314 135.112 60.032 1.00 20.43 . 1 2574 41 . ATOM C CG TYR B 41 . -1.281 134.268 60.677 1.00 18.55 . 1 2575 41 . ATOM C CD1 TYR B 41 . -0.164 134.845 61.237 1.00 13.43 . 1 2576 41 . ATOM C CD2 TYR B 41 . -1.401 132.888 60.705 1.00 20.16 . 1 2577 41 . ATOM C CE1 TYR B 41 . 0.812 134.078 61.802 1.00 15.66 . 1 2578 41 . ATOM C CE2 TYR B 41 . -0.424 132.108 61.268 1.00 16.62 . 1 2579 41 . ATOM C CZ TYR B 41 . 0.680 132.710 61.810 1.00 15.00 . 1 2580 41 . ATOM O OH TYR B 41 . 1.693 131.947 62.339 1.00 30.88 . 1 2581 42 . ATOM N N ASP B 42 . -3.264 137.992 60.498 1.00 31.42 . 1 2582 42 . ATOM C CA ASP B 42 . -3.648 139.236 59.826 1.00 33.64 . 1 2583 42 . ATOM C C ASP B 42 . -2.802 139.204 58.538 1.00 36.73 . 1 2584 42 . ATOM O O ASP B 42 . -1.652 139.678 58.500 1.00 34.45 . 1 2585 42 . ATOM C CB ASP B 42 . -3.294 140.461 60.674 1.00 34.31 . 1 2586 42 . ATOM C CG ASP B 42 . -3.445 141.767 59.906 1.00 37.50 . 1 2587 42 . ATOM O OD1 ASP B 42 . -4.398 141.905 59.096 1.00 36.56 . 1 2588 42 . ATOM O OD2 ASP B 42 . -2.598 142.659 60.118 1.00 40.77 . 1 2589 43 . ATOM N N ILE B 43 . -3.355 138.548 57.522 1.00 33.53 . 1 2590 43 . ATOM C CA ILE B 43 . -2.659 138.390 56.264 1.00 35.67 . 1 2591 43 . ATOM C C ILE B 43 . -3.071 139.482 55.292 1.00 31.77 . 1 2592 43 . ATOM O O ILE B 43 . -4.242 139.843 55.208 1.00 27.52 . 1 2593 43 . ATOM C CB ILE B 43 . -2.840 136.938 55.696 1.00 34.33 . 1 2594 43 . ATOM C CG1 ILE B 43 . -2.125 136.778 54.364 1.00 32.97 . 1 2595 43 . ATOM C CG2 ILE B 43 . -4.290 136.586 55.550 1.00 41.27 . 1 2596 43 . ATOM C CD1 ILE B 43 . -0.658 136.640 54.501 1.00 38.07 . 1 2597 44 . ATOM N N GLU B 44 . -2.072 140.020 54.594 1.00 30.50 . 1 2598 44 . ATOM C CA GLU B 44 . -2.234 141.102 53.632 1.00 22.97 . 1 2599 44 . ATOM C C GLU B 44 . -1.461 140.767 52.369 1.00 23.09 . 1 2600 44 . ATOM O O GLU B 44 . -0.329 140.292 52.449 1.00 24.25 . 1 2601 44 . ATOM C CB GLU B 44 . -1.666 142.361 54.253 1.00 20.87 . 1 2602 44 . ATOM C CG GLU B 44 . -1.275 143.426 53.297 1.00 22.07 . 1 2603 44 . ATOM C CD GLU B 44 . -0.356 144.431 53.943 1.00 25.22 . 1 2604 44 . ATOM O OE1 GLU B 44 . 0.851 144.148 54.026 1.00 23.15 . 1 2605 44 . ATOM O OE2 GLU B 44 . -0.838 145.495 54.373 1.00 33.32 . 1 2606 45 . ATOM N N ASP B 45 . -2.072 141.005 51.209 1.00 18.31 . 1 2607 45 . ATOM C CA ASP B 45 . -1.414 140.725 49.934 1.00 15.48 . 1 2608 45 . ATOM C C ASP B 45 . -1.017 142.027 49.249 1.00 14.96 . 1 2609 45 . ATOM O O ASP B 45 . -1.867 142.760 48.767 1.00 22.73 . 1 2610 45 . ATOM C CB ASP B 45 . -2.347 139.923 49.034 1.00 19.43 . 1 2611 45 . ATOM C CG ASP B 45 . -1.629 139.277 47.850 1.00 28.99 . 1 2612 45 . ATOM O OD1 ASP B 45 . -0.557 139.762 47.419 1.00 26.22 . 1 2613 45 . ATOM O OD2 ASP B 45 . -2.163 138.261 47.350 1.00 35.58 . 1 2614 46 . ATOM N N LEU B 46 . 0.277 142.314 49.205 1.00 15.62 . 1 2615 46 . ATOM C CA LEU B 46 . 0.761 143.538 48.581 1.00 14.99 . 1 2616 46 . ATOM C C LEU B 46 . 0.913 143.446 47.061 1.00 18.81 . 1 2617 46 . ATOM O O LEU B 46 . 1.562 144.289 46.442 1.00 26.52 . 1 2618 46 . ATOM C CB LEU B 46 . 2.089 143.941 49.216 1.00 8.55 . 1 2619 46 . ATOM C CG LEU B 46 . 1.967 144.170 50.711 1.00 7.24 . 1 2620 46 . ATOM C CD1 LEU B 46 . 3.301 144.432 51.354 1.00 1.19 . 1 2621 46 . ATOM C CD2 LEU B 46 . 1.034 145.308 50.925 1.00 1.19 . 1 2622 47 . ATOM N N GLY B 47 . 0.323 142.419 46.459 1.00 22.10 . 1 2623 47 . ATOM C CA GLY B 47 . 0.422 142.249 45.018 1.00 16.53 . 1 2624 47 . ATOM C C GLY B 47 . 1.767 141.733 44.549 1.00 16.28 . 1 2625 47 . ATOM O O GLY B 47 . 2.474 141.057 45.289 1.00 20.40 . 1 2626 48 . ATOM N N ASP B 48 . 2.134 142.097 43.325 1.00 17.03 . 1 2627 48 . ATOM C CA ASP B 48 . 3.389 141.671 42.716 1.00 17.18 . 1 2628 48 . ATOM C C ASP B 48 . 4.381 142.778 42.349 1.00 19.48 . 1 2629 48 . ATOM O O ASP B 48 . 4.005 143.918 42.049 1.00 24.38 . 1 2630 48 . ATOM C CB ASP B 48 . 3.096 140.860 41.446 1.00 21.78 . 1 2631 48 . ATOM C CG ASP B 48 . 2.420 139.536 41.731 1.00 24.42 . 1 2632 48 . ATOM O OD1 ASP B 48 . 2.075 139.271 42.891 1.00 25.35 . 1 2633 48 . ATOM O OD2 ASP B 48 . 2.237 138.749 40.788 1.00 31.32 . 1 2634 49 . ATOM N N ILE B 49 . 5.659 142.411 42.354 1.00 20.69 . 1 2635 49 . ATOM C CA ILE B 49 . 6.734 143.319 41.978 1.00 17.73 . 1 2636 49 . ATOM C C ILE B 49 . 6.750 143.358 40.449 1.00 16.87 . 1 2637 49 . ATOM O O ILE B 49 . 6.660 142.327 39.788 1.00 17.73 . 1 2638 49 . ATOM C CB ILE B 49 . 8.130 142.808 42.443 1.00 18.54 . 1 2639 49 . ATOM C CG1 ILE B 49 . 8.201 142.675 43.977 1.00 20.73 . 1 2640 49 . ATOM C CG2 ILE B 49 . 9.250 143.688 41.854 1.00 14.22 . 1 2641 49 . ATOM C CD1 ILE B 49 . 8.013 143.951 44.759 1.00 14.10 . 1 2642 50 . ATOM N N PRO B 50 . 6.761 144.564 39.878 1.00 20.53 . 1 2643 50 . ATOM C CA PRO B 50 . 6.786 144.744 38.427 1.00 19.71 . 1 2644 50 . ATOM C C PRO B 50 . 8.145 144.287 37.911 1.00 24.78 . 1 2645 50 . ATOM O O PRO B 50 . 9.194 144.810 38.340 1.00 27.33 . 1 2646 50 . ATOM C CB PRO B 50 . 6.644 146.252 38.281 1.00 17.95 . 1 2647 50 . ATOM C CG PRO B 50 . 5.919 146.673 39.518 1.00 14.12 . 1 2648 50 . ATOM C CD PRO B 50 . 6.558 145.854 40.569 1.00 18.73 . 1 2649 51 . ATOM N N ILE B 51 . 8.131 143.308 37.012 1.00 23.36 . 1 2650 51 . ATOM C CA ILE B 51 . 9.370 142.782 36.454 1.00 24.02 . 1 2651 51 . ATOM C C ILE B 51 . 9.456 143.232 35.000 1.00 32.12 . 1 2652 51 . ATOM O O ILE B 51 . 8.477 143.119 34.262 1.00 33.38 . 1 2653 51 . ATOM C CB ILE B 51 . 9.393 141.242 36.513 1.00 22.37 . 1 2654 51 . ATOM C CG1 ILE B 51 . 8.980 140.750 37.912 1.00 22.69 . 1 2655 51 . ATOM C CG2 ILE B 51 . 10.765 140.704 36.101 1.00 24.55 . 1 2656 51 . ATOM C CD1 ILE B 51 . 9.955 141.055 39.009 1.00 25.25 . 1 2657 52 . ATOM N N GLY B 52 . 10.600 143.808 34.619 1.00 43.71 . 1 2658 52 . ATOM C CA GLY B 52 . 10.812 144.267 33.254 1.00 56.11 . 1 2659 52 . ATOM C C GLY B 52 . 11.477 143.202 32.396 1.00 64.96 . 1 2660 52 . ATOM O O GLY B 52 . 12.387 142.505 32.855 1.00 65.92 . 1 2661 53 . ATOM N N LYS B 53 . 11.001 143.060 31.161 1.00 72.52 . 1 2662 53 . ATOM C CA LYS B 53 . 11.533 142.080 30.216 1.00 79.61 . 1 2663 53 . ATOM C C LYS B 53 . 13.010 142.341 29.928 1.00 84.22 . 1 2664 53 . ATOM O O LYS B 53 . 13.415 143.480 29.669 1.00 84.22 . 1 2665 53 . ATOM C CB LYS B 53 . 10.727 142.132 28.916 1.00 80.42 . 1 2666 53 . ATOM C CG LYS B 53 . 10.596 143.532 28.308 1.00 84.20 . 1 2667 53 . ATOM C CD LYS B 53 . 9.132 143.941 28.133 1.00 86.74 . 1 2668 53 . ATOM C CE LYS B 53 . 8.447 144.166 29.474 1.00 88.52 . 1 2669 53 . ATOM N NZ LYS B 53 . 7.036 144.607 29.314 1.00 90.23 . 1 2670 54 . ATOM N N ALA B 54 . 13.815 141.286 29.997 1.00 88.73 . 1 2671 54 . ATOM C CA ALA B 54 . 15.245 141.410 29.750 1.00 93.36 . 1 2672 54 . ATOM C C ALA B 54 . 15.534 141.541 28.266 1.00 99.26 . 1 2673 54 . ATOM O O ALA B 54 . 14.927 140.850 27.438 1.00 101.01 . 1 2674 54 . ATOM C CB ALA B 54 . 15.983 140.221 30.320 1.00 90.76 . 1 2675 55 . ATOM N N GLU B 55 . 16.448 142.453 27.942 1.00 104.97 . 1 2676 55 . ATOM C CA GLU B 55 . 16.849 142.692 26.560 1.00 109.76 . 1 2677 55 . ATOM C C GLU B 55 . 17.707 141.545 26.021 1.00 111.49 . 1 2678 55 . ATOM O O GLU B 55 . 18.355 140.821 26.789 1.00 111.78 . 1 2679 55 . ATOM C CB GLU B 55 . 17.580 144.037 26.422 1.00 113.04 . 1 2680 55 . ATOM C CG GLU B 55 . 18.585 144.356 27.527 1.00 116.97 . 1 2681 55 . ATOM C CD GLU B 55 . 18.094 145.447 28.475 1.00 119.57 . 1 2682 55 . ATOM O OE1 GLU B 55 . 17.104 145.207 29.208 1.00 120.08 . 1 2683 55 . ATOM O OE2 GLU B 55 . 18.702 146.544 28.483 1.00 121.18 . 1 2684 56 . ATOM N N ARG B 56 . 17.681 141.384 24.698 1.00 114.11 . 1 2685 56 . ATOM C CA ARG B 56 . 18.418 140.337 23.995 1.00 116.50 . 1 2686 56 . ATOM C C ARG B 56 . 19.807 140.088 24.550 1.00 116.35 . 1 2687 56 . ATOM O O ARG B 56 . 20.578 141.027 24.772 1.00 116.07 . 1 2688 56 . ATOM C CB ARG B 56 . 18.536 140.680 22.513 1.00 120.05 . 1 2689 56 . ATOM C CG ARG B 56 . 17.218 140.748 21.790 1.00 125.14 . 1 2690 56 . ATOM C CD ARG B 56 . 16.545 139.386 21.732 1.00 128.02 . 1 2691 56 . ATOM N NE ARG B 56 . 15.342 139.437 20.907 1.00 130.94 . 1 2692 56 . ATOM C CZ ARG B 56 . 15.336 139.692 19.599 1.00 133.02 . 1 2693 56 . ATOM N NH1 ARG B 56 . 16.473 139.913 18.944 1.00 133.13 . 1 2694 56 . ATOM N NH2 ARG B 56 . 14.182 139.767 18.947 1.00 135.26 . 1 2695 57 . ATOM N N LEU B 57 . 20.115 138.809 24.756 1.00 115.24 . 1 2696 57 . ATOM C CA LEU B 57 . 21.408 138.384 25.285 1.00 114.50 . 1 2697 57 . ATOM C C LEU B 57 . 22.547 138.956 24.446 1.00 113.79 . 1 2698 57 . ATOM O O LEU B 57 . 23.561 139.420 24.974 1.00 114.59 . 1 2699 57 . ATOM C CB LEU B 57 . 21.488 136.854 25.301 1.00 113.76 . 1 2700 57 . ATOM C CG LEU B 57 . 21.894 136.193 26.623 1.00 113.73 . 1 2701 57 . ATOM C CD1 LEU B 57 . 20.879 136.515 27.728 1.00 112.31 . 1 2702 57 . ATOM C CD2 LEU B 57 . 22.006 134.690 26.411 1.00 113.07 . 1 2703 58 . ATOM N N HIS B 58 . 22.358 138.938 23.133 1.00 112.62 . 1 2704 58 . ATOM C CA HIS B 58 . 23.356 139.458 22.217 1.00 111.94 . 1 2705 58 . ATOM C C HIS B 58 . 23.469 140.981 22.271 1.00 108.71 . 1 2706 58 . ATOM O O HIS B 58 . 24.542 141.526 22.013 1.00 109.29 . 1 2707 58 . ATOM C CB HIS B 58 . 23.082 138.974 20.785 1.00 116.41 . 1 2708 58 . ATOM C CG HIS B 58 . 21.650 139.101 20.358 1.00 118.69 . 1 2709 58 . ATOM N ND1 HIS B 58 . 20.730 138.091 20.537 1.00 121.00 . 1 2710 58 . ATOM C CD2 HIS B 58 . 20.987 140.110 19.743 1.00 119.45 . 1 2711 58 . ATOM C CE1 HIS B 58 . 19.562 138.470 20.052 1.00 122.66 . 1 2712 58 . ATOM N NE2 HIS B 58 . 19.691 139.691 19.564 1.00 122.08 . 1 2713 59 . ATOM N N GLU B 59 . 22.378 141.670 22.611 1.00 105.48 . 1 2714 59 . ATOM C CA GLU B 59 . 22.428 143.128 22.681 1.00 103.32 . 1 2715 59 . ATOM C C GLU B 59 . 23.002 143.649 23.997 1.00 100.19 . 1 2716 59 . ATOM O O GLU B 59 . 23.843 144.554 23.981 1.00 99.63 . 1 2717 59 . ATOM C CB GLU B 59 . 21.077 143.773 22.343 1.00 105.42 . 1 2718 59 . ATOM C CG GLU B 59 . 20.012 143.715 23.412 1.00 105.83 . 1 2719 59 . ATOM C CD GLU B 59 . 18.795 144.534 23.029 1.00 105.54 . 1 2720 59 . ATOM O OE1 GLU B 59 . 18.877 145.779 23.095 1.00 104.32 . 1 2721 59 . ATOM O OE2 GLU B 59 . 17.765 143.939 22.645 1.00 105.53 . 1 2722 60 . ATOM N N GLN B 60 . 22.551 143.115 25.134 1.00 95.45 . 1 2723 60 . ATOM C CA GLN B 60 . 23.128 143.548 26.408 1.00 89.38 . 1 2724 60 . ATOM C C GLN B 60 . 24.071 142.473 26.918 1.00 87.23 . 1 2725 60 . ATOM O O GLN B 60 . 23.799 141.278 26.805 1.00 87.74 . 1 2726 60 . ATOM C CB GLN B 60 . 22.076 143.923 27.462 1.00 87.15 . 1 2727 60 . ATOM C CG GLN B 60 . 22.043 145.443 27.833 1.00 78.31 . 1 2728 60 . ATOM C CD GLN B 60 . 23.327 145.980 28.499 1.00 71.18 . 1 2729 60 . ATOM O OE1 GLN B 60 . 24.248 146.435 27.828 1.00 65.30 . 1 2730 60 . ATOM N NE2 GLN B 60 . 23.351 145.976 29.825 1.00 70.06 . 1 2731 61 . ATOM N N GLY B 61 . 25.222 142.921 27.404 1.00 85.09 . 1 2732 61 . ATOM C CA GLY B 61 . 26.244 142.017 27.891 1.00 84.58 . 1 2733 61 . ATOM C C GLY B 61 . 25.940 141.252 29.142 1.00 81.85 . 1 2734 61 . ATOM O O GLY B 61 . 26.233 141.748 30.211 1.00 79.86 . 1 2735 62 . ATOM N N ASP B 62 . 25.437 140.024 29.007 1.00 80.90 . 1 2736 62 . ATOM C CA ASP B 62 . 25.064 139.189 30.156 1.00 77.82 . 1 2737 62 . ATOM C C ASP B 62 . 24.855 137.710 29.764 1.00 73.85 . 1 2738 62 . ATOM O O ASP B 62 . 23.728 137.323 29.443 1.00 79.58 . 1 2739 62 . ATOM C CB ASP B 62 . 23.754 139.738 30.750 1.00 80.15 . 1 2740 62 . ATOM C CG ASP B 62 . 23.942 141.063 31.482 1.00 81.10 . 1 2741 62 . ATOM O OD1 ASP B 62 . 24.847 141.127 32.341 1.00 84.32 . 1 2742 62 . ATOM O OD2 ASP B 62 . 23.202 142.039 31.194 1.00 81.11 . 1 2743 63 . ATOM N N SER B 63 . 25.906 136.884 29.814 1.00 61.63 . 1 2744 63 . ATOM C CA SER B 63 . 25.795 135.458 29.433 1.00 52.72 . 1 2745 63 . ATOM C C SER B 63 . 26.243 134.526 30.544 1.00 44.88 . 1 2746 63 . ATOM O O SER B 63 . 25.791 133.382 30.622 1.00 40.24 . 1 2747 63 . ATOM C CB SER B 63 . 26.578 135.150 28.157 1.00 56.15 . 1 2748 63 . ATOM O OG SER B 63 . 26.568 133.768 27.863 1.00 60.15 . 1 2749 64 . ATOM N N ARG B 64 . 27.275 134.933 31.271 1.00 35.22 . 1 2750 64 . ATOM C CA ARG B 64 . 27.670 134.159 32.430 1.00 27.32 . 1 2751 64 . ATOM C C ARG B 64 . 26.756 134.758 33.490 1.00 26.52 . 1 2752 64 . ATOM O O ARG B 64 . 26.664 134.251 34.609 1.00 25.92 . 1 2753 64 . ATOM C CB ARG B 64 . 29.116 134.405 32.801 1.00 20.52 . 1 2754 64 . ATOM C CG ARG B 64 . 30.089 134.099 31.694 1.00 12.06 . 1 2755 64 . ATOM C CD ARG B 64 . 31.498 134.333 32.171 1.00 7.75 . 1 2756 64 . ATOM N NE ARG B 64 . 31.622 135.668 32.732 1.00 16.41 . 1 2757 64 . ATOM C CZ ARG B 64 . 32.478 135.994 33.684 1.00 9.31 . 1 2758 64 . ATOM N NH1 ARG B 64 . 33.298 135.093 34.181 1.00 10.17 . 1 2759 64 . ATOM N NH2 ARG B 64 . 32.497 137.221 34.141 1.00 1.19 . 1 2760 65 . ATOM N N LEU B 65 . 26.069 135.834 33.094 1.00 22.11 . 1 2761 65 . ATOM C CA LEU B 65 . 25.146 136.564 33.932 1.00 21.81 . 1 2762 65 . ATOM C C LEU B 65 . 23.956 136.982 33.088 1.00 25.26 . 1 2763 65 . ATOM O O LEU B 65 . 23.681 138.172 32.947 1.00 31.62 . 1 2764 65 . ATOM C CB LEU B 65 . 25.825 137.815 34.496 1.00 19.57 . 1 2765 65 . ATOM C CG LEU B 65 . 26.924 137.569 35.523 1.00 12.26 . 1 2766 65 . ATOM C CD1 LEU B 65 . 27.636 138.847 35.757 1.00 14.44 . 1 2767 65 . ATOM C CD2 LEU B 65 . 26.343 137.016 36.826 1.00 9.34 . 1 2768 66 . ATOM N N ARG B 66 . 23.227 136.001 32.565 1.00 17.55 . 1 2769 66 . ATOM C CA ARG B 66 . 22.061 136.271 31.730 1.00 18.74 . 1 2770 66 . ATOM C C ARG B 66 . 21.015 137.152 32.402 1.00 22.98 . 1 2771 66 . ATOM O O ARG B 66 . 20.724 136.993 33.587 1.00 28.52 . 1 2772 66 . ATOM C CB ARG B 66 . 21.417 134.960 31.326 1.00 16.48 . 1 2773 66 . ATOM C CG ARG B 66 . 22.410 133.935 30.862 1.00 19.50 . 1 2774 66 . ATOM C CD ARG B 66 . 21.787 132.569 30.776 1.00 21.83 . 1 2775 66 . ATOM N NE ARG B 66 . 21.633 132.139 29.399 1.00 21.73 . 1 2776 66 . ATOM C CZ ARG B 66 . 22.537 131.423 28.732 1.00 26.73 . 1 2777 66 . ATOM N NH1 ARG B 66 . 23.672 131.038 29.309 1.00 23.66 . 1 2778 66 . ATOM N NH2 ARG B 66 . 22.318 131.114 27.461 1.00 33.09 . 1 2779 67 . ATOM N N ASN B 67 . 20.470 138.095 31.642 1.00 21.65 . 1 2780 67 . ATOM C CA ASN B 67 . 19.428 139.013 32.126 1.00 17.49 . 1 2781 67 . ATOM C C ASN B 67 . 19.771 139.801 33.395 1.00 17.49 . 1 2782 67 . ATOM O O ASN B 67 . 18.878 140.212 34.132 1.00 20.98 . 1 2783 67 . ATOM C CB ASN B 67 . 18.124 138.249 32.351 1.00 14.46 . 1 2784 67 . ATOM C CG ASN B 67 . 17.783 137.302 31.202 1.00 13.90 . 1 2785 67 . ATOM O OD1 ASN B 67 . 17.905 137.641 30.027 1.00 18.57 . 1 2786 67 . ATOM N ND2 ASN B 67 . 17.340 136.106 31.550 1.00 17.89 . 1 2787 68 . ATOM N N LEU B 68 . 21.058 140.063 33.605 1.00 11.44 . 1 2788 68 . ATOM C CA LEU B 68 . 21.515 140.765 34.790 1.00 10.66 . 1 2789 68 . ATOM C C LEU B 68 . 20.828 142.071 35.114 1.00 14.96 . 1 2790 68 . ATOM O O LEU B 68 . 20.519 142.339 36.279 1.00 22.33 . 1 2791 68 . ATOM C CB LEU B 68 . 23.013 140.990 34.726 1.00 9.53 . 1 2792 68 . ATOM C CG LEU B 68 . 23.699 141.713 35.872 1.00 15.04 . 1 2793 68 . ATOM C CD1 LEU B 68 . 23.602 140.859 37.122 1.00 19.24 . 1 2794 68 . ATOM C CD2 LEU B 68 . 25.163 141.992 35.510 1.00 19.21 . 1 2795 69 . ATOM N N LYS B 69 . 20.571 142.883 34.099 1.00 17.22 . 1 2796 69 . ATOM C CA LYS B 69 . 19.955 144.192 34.325 1.00 16.58 . 1 2797 69 . ATOM C C LYS B 69 . 18.561 144.034 34.883 1.00 19.79 . 1 2798 69 . ATOM O O LYS B 69 . 18.271 144.526 35.970 1.00 25.20 . 1 2799 69 . ATOM C CB LYS B 69 . 19.926 144.992 33.025 1.00 16.21 . 1 2800 69 . ATOM C CG LYS B 69 . 20.017 146.487 33.189 1.00 21.80 . 1 2801 69 . ATOM C CD LYS B 69 . 20.334 147.102 31.831 1.00 30.72 . 1 2802 69 . ATOM C CE LYS B 69 . 20.742 148.570 31.907 1.00 35.31 . 1 2803 69 . ATOM N NZ LYS B 69 . 21.258 149.036 30.575 1.00 37.25 . 1 2804 70 . ATOM N N ALA B 70 . 17.732 143.280 34.166 1.00 17.40 . 1 2805 70 . ATOM C CA ALA B 70 . 16.362 143.031 34.560 1.00 14.14 . 1 2806 70 . ATOM C C ALA B 70 . 16.246 142.322 35.912 1.00 14.78 . 1 2807 70 . ATOM O O ALA B 70 . 15.340 142.637 36.698 1.00 21.33 . 1 2808 70 . ATOM C CB ALA B 70 . 15.661 142.246 33.485 1.00 19.09 . 1 2809 71 . ATOM N N VAL B 71 . 17.150 141.377 36.174 1.00 12.83 . 1 2810 71 . ATOM C CA VAL B 71 . 17.174 140.631 37.437 1.00 13.73 . 1 2811 71 . ATOM C C VAL B 71 . 17.656 141.532 38.590 1.00 16.34 . 1 2812 71 . ATOM O O VAL B 71 . 17.091 141.530 39.695 1.00 15.09 . 1 2813 71 . ATOM C CB VAL B 71 . 18.076 139.387 37.327 1.00 11.44 . 1 2814 71 . ATOM C CG1 VAL B 71 . 18.195 138.667 38.679 1.00 5.80 . 1 2815 71 . ATOM C CG2 VAL B 71 . 17.512 138.457 36.265 1.00 5.08 . 1 2816 72 . ATOM N N ALA B 72 . 18.651 142.359 38.311 1.00 17.37 . 1 2817 72 . ATOM C CA ALA B 72 . 19.163 143.260 39.327 1.00 19.06 . 1 2818 72 . ATOM C C ALA B 72 . 18.139 144.324 39.726 1.00 17.76 . 1 2819 72 . ATOM O O ALA B 72 . 17.980 144.631 40.908 1.00 15.74 . 1 2820 72 . ATOM C CB ALA B 72 . 20.430 143.909 38.850 1.00 16.82 . 1 2821 73 . ATOM N N GLU B 73 . 17.422 144.875 38.755 1.00 19.74 . 1 2822 73 . ATOM C CA GLU B 73 . 16.453 145.916 39.074 1.00 23.84 . 1 2823 73 . ATOM C C GLU B 73 . 15.179 145.409 39.719 1.00 23.50 . 1 2824 73 . ATOM O O GLU B 73 . 14.624 146.077 40.596 1.00 22.74 . 1 2825 73 . ATOM C CB GLU B 73 . 16.158 146.808 37.858 1.00 36.80 . 1 2826 73 . ATOM C CG GLU B 73 . 15.190 147.997 38.141 1.00 55.09 . 1 2827 73 . ATOM C CD GLU B 73 . 15.573 148.869 39.365 1.00 60.86 . 1 2828 73 . ATOM O OE1 GLU B 73 . 16.756 149.292 39.486 1.00 63.53 . 1 2829 73 . ATOM O OE2 GLU B 73 . 14.670 149.144 40.194 1.00 62.74 . 1 2830 74 . ATOM N N ALA B 74 . 14.721 144.233 39.297 1.00 23.83 . 1 2831 74 . ATOM C CA ALA B 74 . 13.525 143.648 39.888 1.00 24.24 . 1 2832 74 . ATOM C C ALA B 74 . 13.835 143.390 41.363 1.00 23.06 . 1 2833 74 . ATOM O O ALA B 74 . 13.013 143.695 42.233 1.00 25.73 . 1 2834 74 . ATOM C CB ALA B 74 . 13.145 142.360 39.178 1.00 17.50 . 1 2835 75 . ATOM N N ASN B 75 . 15.045 142.893 41.637 1.00 14.61 . 1 2836 75 . ATOM C CA ASN B 75 . 15.473 142.624 43.007 1.00 15.96 . 1 2837 75 . ATOM C C ASN B 75 . 15.627 143.907 43.830 1.00 17.86 . 1 2838 75 . ATOM O O ASN B 75 . 15.539 143.878 45.053 1.00 17.88 . 1 2839 75 . ATOM C CB ASN B 75 . 16.766 141.803 43.026 1.00 20.30 . 1 2840 75 . ATOM C CG ASN B 75 . 16.512 140.299 42.897 1.00 22.51 . 1 2841 75 . ATOM O OD1 ASN B 75 . 15.873 139.687 43.756 1.00 22.48 . 1 2842 75 . ATOM N ND2 ASN B 75 . 17.034 139.698 41.841 1.00 17.19 . 1 2843 76 . ATOM N N GLU B 76 . 15.866 145.033 43.158 1.00 20.87 . 1 2844 76 . ATOM C CA GLU B 76 . 15.986 146.312 43.846 1.00 18.12 . 1 2845 76 . ATOM C C GLU B 76 . 14.620 146.683 44.375 1.00 20.04 . 1 2846 76 . ATOM O O GLU B 76 . 14.467 147.111 45.522 1.00 17.45 . 1 2847 76 . ATOM C CB GLU B 76 . 16.449 147.411 42.902 1.00 19.55 . 1 2848 76 . ATOM C CG GLU B 76 . 17.941 147.627 42.891 1.00 30.37 . 1 2849 76 . ATOM C CD GLU B 76 . 18.520 147.897 44.274 1.00 36.16 . 1 2850 76 . ATOM O OE1 GLU B 76 . 17.775 148.289 45.210 1.00 42.75 . 1 2851 76 . ATOM O OE2 GLU B 76 . 19.744 147.716 44.421 1.00 38.59 . 1 2852 77 . ATOM N N LYS B 77 . 13.625 146.519 43.510 1.00 20.16 . 1 2853 77 . ATOM C CA LYS B 77 . 12.259 146.821 43.862 1.00 17.59 . 1 2854 77 . ATOM C C LYS B 77 . 11.791 145.914 44.997 1.00 21.61 . 1 2855 77 . ATOM O O LYS B 77 . 11.159 146.390 45.950 1.00 19.04 . 1 2856 77 . ATOM C CB LYS B 77 . 11.361 146.661 42.640 1.00 14.51 . 1 2857 77 . ATOM C CG LYS B 77 . 11.765 147.523 41.494 1.00 11.33 . 1 2858 77 . ATOM C CD LYS B 77 . 10.570 147.775 40.610 1.00 17.32 . 1 2859 77 . ATOM C CE LYS B 77 . 11.004 148.200 39.239 1.00 23.10 . 1 2860 77 . ATOM N NZ LYS B 77 . 11.657 147.031 38.579 1.00 30.05 . 1 2861 78 . ATOM N N LEU B 78 . 12.124 144.621 44.891 1.00 25.33 . 1 2862 78 . ATOM C CA LEU B 78 . 11.746 143.627 45.897 1.00 25.57 . 1 2863 78 . ATOM C C LEU B 78 . 12.375 143.981 47.228 1.00 22.29 . 1 2864 78 . ATOM O O LEU B 78 . 11.712 143.941 48.264 1.00 20.85 . 1 2865 78 . ATOM C CB LEU B 78 . 12.187 142.227 45.489 1.00 24.88 . 1 2866 78 . ATOM C CG LEU B 78 . 11.997 141.155 46.557 1.00 21.00 . 1 2867 78 . ATOM C CD1 LEU B 78 . 10.548 141.076 46.990 1.00 17.38 . 1 2868 78 . ATOM C CD2 LEU B 78 . 12.451 139.843 45.995 1.00 18.18 . 1 2869 79 . ATOM N N ALA B 79 . 13.649 144.356 47.186 1.00 18.25 . 1 2870 79 . ATOM C CA ALA B 79 . 14.367 144.748 48.394 1.00 20.23 . 1 2871 79 . ATOM C C ALA B 79 . 13.631 145.878 49.119 1.00 20.84 . 1 2872 79 . ATOM O O ALA B 79 . 13.430 145.828 50.328 1.00 21.01 . 1 2873 79 . ATOM C CB ALA B 79 . 15.769 145.192 48.041 1.00 21.08 . 1 2874 80 . ATOM N N ALA B 80 . 13.191 146.877 48.363 1.00 17.38 . 1 2875 80 . ATOM C CA ALA B 80 . 12.485 148.004 48.952 1.00 17.05 . 1 2876 80 . ATOM C C ALA B 80 . 11.160 147.583 49.577 1.00 14.66 . 1 2877 80 . ATOM O O ALA B 80 . 10.864 147.938 50.718 1.00 14.90 . 1 2878 80 . ATOM C CB ALA B 80 . 12.264 149.087 47.911 1.00 8.93 . 1 2879 81 . ATOM N N ALA B 81 . 10.381 146.820 48.819 1.00 13.60 . 1 2880 81 . ATOM C CA ALA B 81 . 9.085 146.343 49.265 1.00 13.17 . 1 2881 81 . ATOM C C ALA B 81 . 9.214 145.562 50.563 1.00 10.92 . 1 2882 81 . ATOM O O ALA B 81 . 8.486 145.812 51.513 1.00 10.41 . 1 2883 81 . ATOM C CB ALA B 81 . 8.468 145.478 48.194 1.00 10.70 . 1 2884 82 . ATOM N N VAL B 82 . 10.168 144.639 50.592 1.00 11.36 . 1 2885 82 . ATOM C CA VAL B 82 . 10.428 143.801 51.753 1.00 14.26 . 1 2886 82 . ATOM C C VAL B 82 . 10.917 144.620 52.951 1.00 20.42 . 1 2887 82 . ATOM O O VAL B 82 . 10.476 144.402 54.073 1.00 24.58 . 1 2888 82 . ATOM C CB VAL B 82 . 11.434 142.675 51.402 1.00 10.22 . 1 2889 82 . ATOM C CG1 VAL B 82 . 11.900 141.971 52.623 1.00 7.30 . 1 2890 82 . ATOM C CG2 VAL B 82 . 10.780 141.671 50.474 1.00 11.16 . 1 2891 83 . ATOM N N ASP B 83 . 11.776 145.600 52.692 1.00 24.81 . 1 2892 83 . ATOM C CA ASP B 83 . 12.326 146.470 53.726 1.00 24.42 . 1 2893 83 . ATOM C C ASP B 83 . 11.193 147.210 54.430 1.00 26.34 . 1 2894 83 . ATOM O O ASP B 83 . 11.152 147.292 55.658 1.00 24.54 . 1 2895 83 . ATOM C CB ASP B 83 . 13.283 147.463 53.063 1.00 26.37 . 1 2896 83 . ATOM C CG ASP B 83 . 13.913 148.449 54.040 1.00 33.26 . 1 2897 83 . ATOM O OD1 ASP B 83 . 13.887 148.222 55.267 1.00 34.65 . 1 2898 83 . ATOM O OD2 ASP B 83 . 14.456 149.469 53.566 1.00 33.81 . 1 2899 84 . ATOM N N GLN B 84 . 10.253 147.700 53.634 1.00 25.71 . 1 2900 84 . ATOM C CA GLN B 84 . 9.120 148.432 54.143 1.00 23.96 . 1 2901 84 . ATOM C C GLN B 84 . 8.200 147.557 55.000 1.00 23.41 . 1 2902 84 . ATOM O O GLN B 84 . 7.736 147.997 56.054 1.00 29.34 . 1 2903 84 . ATOM C CB GLN B 84 . 8.370 149.070 52.985 1.00 26.66 . 1 2904 84 . ATOM C CG GLN B 84 . 7.884 150.493 53.296 1.00 38.01 . 1 2905 84 . ATOM C CD GLN B 84 . 6.558 150.830 52.613 1.00 43.45 . 1 2906 84 . ATOM O OE1 GLN B 84 . 5.617 151.318 53.260 1.00 42.22 . 1 2907 84 . ATOM N NE2 GLN B 84 . 6.472 150.555 51.302 1.00 45.70 . 1 2908 85 . ATOM N N VAL B 85 . 7.961 146.320 54.570 1.00 19.28 . 1 2909 85 . ATOM C CA VAL B 85 . 7.121 145.383 55.326 1.00 21.41 . 1 2910 85 . ATOM C C VAL B 85 . 7.706 145.116 56.723 1.00 25.10 . 1 2911 85 . ATOM O O VAL B 85 . 6.981 145.117 57.722 1.00 27.77 . 1 2912 85 . ATOM C CB VAL B 85 . 6.988 144.047 54.586 1.00 20.79 . 1 2913 85 . ATOM C CG1 VAL B 85 . 6.442 142.964 55.503 1.00 19.84 . 1 2914 85 . ATOM C CG2 VAL B 85 . 6.084 144.221 53.409 1.00 19.53 . 1 2915 86 . ATOM N N VAL B 86 . 9.016 144.897 56.777 1.00 19.22 . 1 2916 86 . ATOM C CA VAL B 86 . 9.711 144.655 58.026 1.00 17.75 . 1 2917 86 . ATOM C C VAL B 86 . 9.600 145.898 58.901 1.00 23.45 . 1 2918 86 . ATOM O O VAL B 86 . 9.350 145.804 60.102 1.00 31.37 . 1 2919 86 . ATOM C CB VAL B 86 . 11.205 144.333 57.773 1.00 15.58 . 1 2920 86 . ATOM C CG1 VAL B 86 . 11.953 144.090 59.096 1.00 10.24 . 1 2921 86 . ATOM C CG2 VAL B 86 . 11.326 143.121 56.875 1.00 13.82 . 1 2922 87 . ATOM N N GLN B 87 . 9.798 147.063 58.297 1.00 24.71 . 1 2923 87 . ATOM C CA GLN B 87 . 9.709 148.316 59.028 1.00 24.06 . 1 2924 87 . ATOM C C GLN B 87 . 8.351 148.471 59.669 1.00 22.47 . 1 2925 87 . ATOM O O GLN B 87 . 8.257 148.959 60.796 1.00 20.95 . 1 2926 87 . ATOM C CB GLN B 87 . 9.963 149.494 58.101 1.00 30.26 . 1 2927 87 . ATOM C CG GLN B 87 . 11.430 149.754 57.851 1.00 41.60 . 1 2928 87 . ATOM C CD GLN B 87 . 11.660 150.827 56.805 1.00 45.94 . 1 2929 87 . ATOM O OE1 GLN B 87 . 10.707 151.421 56.287 1.00 52.06 . 1 2930 87 . ATOM N NE2 GLN B 87 . 12.929 151.074 56.477 1.00 45.69 . 1 2931 88 . ATOM N N ARG B 88 . 7.307 148.048 58.955 1.00 20.64 . 1 2932 88 . ATOM C CA ARG B 88 . 5.937 148.138 59.454 1.00 18.75 . 1 2933 88 . ATOM C C ARG B 88 . 5.637 147.132 60.552 1.00 20.01 . 1 2934 88 . ATOM O O ARG B 88 . 4.530 147.109 61.081 1.00 26.94 . 1 2935 88 . ATOM C CB ARG B 88 . 4.934 147.940 58.324 1.00 20.60 . 1 2936 88 . ATOM C CG ARG B 88 . 5.004 148.977 57.234 1.00 15.43 . 1 2937 88 . ATOM C CD ARG B 88 . 3.641 149.134 56.588 1.00 14.04 . 1 2938 88 . ATOM N NE ARG B 88 . 3.330 148.059 55.660 1.00 19.63 . 1 2939 88 . ATOM C CZ ARG B 88 . 2.204 147.348 55.659 1.00 20.19 . 1 2940 88 . ATOM N NH1 ARG B 88 . 1.250 147.576 56.551 1.00 16.04 . 1 2941 88 . ATOM N NH2 ARG B 88 . 2.020 146.419 54.728 1.00 21.02 . 1 2942 89 . ATOM N N GLY B 89 . 6.612 146.283 60.867 1.00 20.77 . 1 2943 89 . ATOM C CA GLY B 89 . 6.447 145.272 61.901 1.00 16.80 . 1 2944 89 . ATOM C C GLY B 89 . 5.745 144.012 61.428 1.00 18.33 . 1 2945 89 . ATOM O O GLY B 89 . 5.192 143.255 62.230 1.00 22.30 . 1 2946 90 . ATOM N N ARG B 90 . 5.744 143.794 60.117 1.00 18.09 . 1 2947 90 . ATOM C CA ARG B 90 . 5.116 142.619 59.540 1.00 18.94 . 1 2948 90 . ATOM C C ARG B 90 . 6.153 141.601 59.037 1.00 19.07 . 1 2949 90 . ATOM O O ARG B 90 . 7.328 141.928 58.838 1.00 20.16 . 1 2950 90 . ATOM C CB ARG B 90 . 4.183 143.050 58.415 1.00 16.77 . 1 2951 90 . ATOM C CG ARG B 90 . 3.102 144.014 58.869 1.00 10.37 . 1 2952 90 . ATOM C CD ARG B 90 . 2.132 144.326 57.751 1.00 13.91 . 1 2953 90 . ATOM N NE ARG B 90 . 1.274 143.194 57.396 1.00 17.54 . 1 2954 90 . ATOM C CZ ARG B 90 . 0.053 143.004 57.886 1.00 20.44 . 1 2955 90 . ATOM N NH1 ARG B 90 . -0.435 143.871 58.756 1.00 27.96 . 1 2956 90 . ATOM N NH2 ARG B 90 . -0.699 141.977 57.492 1.00 18.39 . 1 2957 91 . ATOM N N PHE B 91 . 5.722 140.347 58.916 1.00 18.47 . 1 2958 91 . ATOM C CA PHE B 91 . 6.559 139.242 58.446 1.00 11.52 . 1 2959 91 . ATOM C C PHE B 91 . 6.444 139.244 56.927 1.00 16.99 . 1 2960 91 . ATOM O O PHE B 91 . 5.333 139.272 56.381 1.00 17.42 . 1 2961 91 . ATOM C CB PHE B 91 . 6.005 137.934 59.027 1.00 8.39 . 1 2962 91 . ATOM C CG PHE B 91 . 6.680 136.689 58.535 1.00 8.06 . 1 2963 91 . ATOM C CD1 PHE B 91 . 6.521 136.246 57.223 1.00 14.21 . 1 2964 91 . ATOM C CD2 PHE B 91 . 7.449 135.934 59.398 1.00 8.92 . 1 2965 91 . ATOM C CE1 PHE B 91 . 7.126 135.068 56.789 1.00 14.93 . 1 2966 91 . ATOM C CE2 PHE B 91 . 8.057 134.758 58.979 1.00 10.83 . 1 2967 91 . ATOM C CZ PHE B 91 . 7.897 134.321 57.671 1.00 13.75 . 1 2968 92 . ATOM N N PRO B 92 . 7.586 139.270 56.219 1.00 16.77 . 1 2969 92 . ATOM C CA PRO B 92 . 7.551 139.270 54.749 1.00 13.74 . 1 2970 92 . ATOM C C PRO B 92 . 7.524 137.856 54.192 1.00 10.54 . 1 2971 92 . ATOM O O PRO B 92 . 8.399 137.067 54.486 1.00 7.88 . 1 2972 92 . ATOM C CB PRO B 92 . 8.838 140.010 54.382 1.00 9.75 . 1 2973 92 . ATOM C CG PRO B 92 . 9.764 139.579 55.432 1.00 13.42 . 1 2974 92 . ATOM C CD PRO B 92 . 8.941 139.577 56.715 1.00 13.26 . 1 2975 93 . ATOM N N LEU B 93 . 6.452 137.509 53.492 1.00 16.27 . 1 2976 93 . ATOM C CA LEU B 93 . 6.324 136.185 52.887 1.00 15.27 . 1 2977 93 . ATOM C C LEU B 93 . 6.358 136.429 51.389 1.00 17.61 . 1 2978 93 . ATOM O O LEU B 93 . 5.419 136.972 50.806 1.00 18.16 . 1 2979 93 . ATOM C CB LEU B 93 . 5.014 135.499 53.307 1.00 15.28 . 1 2980 93 . ATOM C CG LEU B 93 . 4.656 134.130 52.687 1.00 9.86 . 1 2981 93 . ATOM C CD1 LEU B 93 . 5.710 133.114 53.039 1.00 13.24 . 1 2982 93 . ATOM C CD2 LEU B 93 . 3.286 133.628 53.153 1.00 4.88 . 1 2983 94 . ATOM N N VAL B 94 . 7.487 136.079 50.789 1.00 18.30 . 1 2984 94 . ATOM C CA VAL B 94 . 7.722 136.266 49.362 1.00 18.81 . 1 2985 94 . ATOM C C VAL B 94 . 7.394 135.009 48.546 1.00 19.70 . 1 2986 94 . ATOM O O VAL B 94 . 7.860 133.908 48.869 1.00 19.84 . 1 2987 94 . ATOM C CB VAL B 94 . 9.207 136.686 49.138 1.00 21.80 . 1 2988 94 . ATOM C CG1 VAL B 94 . 9.509 136.886 47.646 1.00 16.56 . 1 2989 94 . ATOM C CG2 VAL B 94 . 9.518 137.957 49.961 1.00 12.61 . 1 2990 95 . ATOM N N LEU B 95 . 6.576 135.172 47.503 1.00 16.09 . 1 2991 95 . ATOM C CA LEU B 95 . 6.181 134.055 46.635 1.00 11.75 . 1 2992 95 . ATOM C C LEU B 95 . 6.796 134.230 45.256 1.00 16.22 . 1 2993 95 . ATOM O O LEU B 95 . 6.530 135.226 44.568 1.00 15.37 . 1 2994 95 . ATOM C CB LEU B 95 . 4.664 133.984 46.514 1.00 9.22 . 1 2995 95 . ATOM C CG LEU B 95 . 3.842 133.942 47.809 1.00 12.16 . 1 2996 95 . ATOM C CD1 LEU B 95 . 2.399 133.783 47.442 1.00 14.15 . 1 2997 95 . ATOM C CD2 LEU B 95 . 4.263 132.803 48.734 1.00 2.01 . 1 2998 96 . ATOM N N GLY B 96 . 7.626 133.269 44.859 1.00 18.75 . 1 2999 96 . ATOM C CA GLY B 96 . 8.293 133.341 43.566 1.00 23.01 . 1 3000 96 . ATOM C C GLY B 96 . 7.636 132.505 42.479 1.00 17.45 . 1 3001 96 . ATOM O O GLY B 96 . 6.676 131.792 42.759 1.00 17.24 . 1 3002 97 . ATOM N N GLY B 97 . 8.210 132.494 41.275 1.00 13.40 . 1 3003 97 . ATOM C CA GLY B 97 . 9.425 133.239 40.975 1.00 12.99 . 1 3004 97 . ATOM C C GLY B 97 . 10.643 132.346 41.144 1.00 12.21 . 1 3005 97 . ATOM O O GLY B 97 . 10.674 131.524 42.061 1.00 10.20 . 1 3006 98 . ATOM N N ASP B 98 . 11.644 132.483 40.280 1.00 6.67 . 1 3007 98 . ATOM C CA ASP B 98 . 12.821 131.639 40.421 1.00 9.09 . 1 3008 98 . ATOM C C ASP B 98 . 13.644 132.100 41.601 1.00 8.89 . 1 3009 98 . ATOM O O ASP B 98 . 13.446 133.202 42.107 1.00 10.03 . 1 3010 98 . ATOM C CB ASP B 98 . 13.641 131.548 39.125 1.00 13.57 . 1 3011 98 . ATOM C CG ASP B 98 . 14.210 132.872 38.685 1.00 23.55 . 1 3012 98 . ATOM O OD1 ASP B 98 . 15.087 133.414 39.389 1.00 27.64 . 1 3013 98 . ATOM O OD2 ASP B 98 . 13.795 133.358 37.617 1.00 18.96 . 1 3014 99 . ATOM N N HIS B 99 . 14.602 131.279 42.006 1.00 11.59 . 1 3015 99 . ATOM C CA HIS B 99 . 15.424 131.570 43.174 1.00 16.32 . 1 3016 99 . ATOM C C HIS B 99 . 16.271 132.851 43.196 1.00 19.82 . 1 3017 99 . ATOM O O HIS B 99 . 16.742 133.259 44.264 1.00 22.13 . 1 3018 99 . ATOM C CB HIS B 99 . 16.270 130.337 43.564 1.00 9.40 . 1 3019 99 . ATOM C CG HIS B 99 . 16.248 130.041 45.039 1.00 15.07 . 1 3020 99 . ATOM N ND1 HIS B 99 . 16.462 128.782 45.554 1.00 13.36 . 1 3021 99 . ATOM C CD2 HIS B 99 . 16.031 130.847 46.108 1.00 12.25 . 1 3022 99 . ATOM C CE1 HIS B 99 . 16.382 128.822 46.872 1.00 12.27 . 1 3023 99 . ATOM N NE2 HIS B 99 . 16.122 130.063 47.234 1.00 11.98 . 1 3024 100 . ATOM N N SER B 100 . 16.455 133.500 42.051 1.00 17.03 . 1 3025 100 . ATOM C CA SER B 100 . 17.254 134.726 42.028 1.00 14.11 . 1 3026 100 . ATOM C C SER B 100 . 16.609 135.825 42.855 1.00 14.84 . 1 3027 100 . ATOM O O SER B 100 . 17.267 136.818 43.188 1.00 19.49 . 1 3028 100 . ATOM C CB SER B 100 . 17.456 135.235 40.603 1.00 13.55 . 1 3029 100 . ATOM O OG SER B 100 . 16.248 135.741 40.052 1.00 16.28 . 1 3030 101 . ATOM N N ILE B 101 . 15.319 135.673 43.163 1.00 11.35 . 1 3031 101 . ATOM C CA ILE B 101 . 14.619 136.675 43.961 1.00 8.19 . 1 3032 101 . ATOM C C ILE B 101 . 15.070 136.695 45.408 1.00 9.07 . 1 3033 101 . ATOM O O ILE B 101 . 14.739 137.612 46.124 1.00 11.15 . 1 3034 101 . ATOM C CB ILE B 101 . 13.082 136.514 43.924 1.00 11.91 . 1 3035 101 . ATOM C CG1 ILE B 101 . 12.626 135.270 44.694 1.00 14.60 . 1 3036 101 . ATOM C CG2 ILE B 101 . 12.593 136.502 42.492 1.00 7.49 . 1 3037 101 . ATOM C CD1 ILE B 101 . 11.098 135.187 44.867 1.00 21.35 . 1 3038 102 . ATOM N N ALA B 102 . 15.799 135.667 45.842 1.00 14.12 . 1 3039 102 . ATOM C CA ALA B 102 . 16.309 135.610 47.203 1.00 14.29 . 1 3040 102 . ATOM C C ALA B 102 . 17.235 136.810 47.420 1.00 16.47 . 1 3041 102 . ATOM O O ALA B 102 . 17.278 137.377 48.506 1.00 19.23 . 1 3042 102 . ATOM C CB ALA B 102 . 17.043 134.316 47.439 1.00 6.77 . 1 3043 103 . ATOM N N ILE B 103 . 17.917 137.234 46.358 1.00 17.94 . 1 3044 103 . ATOM C CA ILE B 103 . 18.822 138.387 46.414 1.00 17.94 . 1 3045 103 . ATOM C C ILE B 103 . 18.096 139.650 46.914 1.00 16.47 . 1 3046 103 . ATOM O O ILE B 103 . 18.622 140.382 47.750 1.00 18.16 . 1 3047 103 . ATOM C CB ILE B 103 . 19.463 138.669 45.031 1.00 18.04 . 1 3048 103 . ATOM C CG1 ILE B 103 . 20.330 137.478 44.603 1.00 19.12 . 1 3049 103 . ATOM C CG2 ILE B 103 . 20.299 139.945 45.089 1.00 13.30 . 1 3050 103 . ATOM C CD1 ILE B 103 . 20.944 137.606 43.217 1.00 14.46 . 1 3051 104 . ATOM N N GLY B 104 . 16.886 139.886 46.412 1.00 15.59 . 1 3052 104 . ATOM C CA GLY B 104 . 16.107 141.036 46.841 1.00 13.61 . 1 3053 104 . ATOM C C GLY B 104 . 15.496 140.872 48.231 1.00 18.36 . 1 3054 104 . ATOM O O GLY B 104 . 15.521 141.805 49.031 1.00 18.42 . 1 3055 105 . ATOM N N THR B 105 . 14.968 139.681 48.523 1.00 21.32 . 1 3056 105 . ATOM C CA THR B 105 . 14.356 139.382 49.819 1.00 20.00 . 1 3057 105 . ATOM C C THR B 105 . 15.368 139.572 50.956 1.00 25.03 . 1 3058 105 . ATOM O O THR B 105 . 15.098 140.292 51.918 1.00 31.66 . 1 3059 105 . ATOM C CB THR B 105 . 13.833 137.921 49.892 1.00 15.13 . 1 3060 105 . ATOM O OG1 THR B 105 . 12.930 137.659 48.810 1.00 12.21 . 1 3061 105 . ATOM C CG2 THR B 105 . 13.099 137.687 51.200 1.00 15.58 . 1 3062 106 . ATOM N N LEU B 106 . 16.527 138.925 50.846 1.00 19.48 . 1 3063 106 . ATOM C CA LEU B 106 . 17.559 139.037 51.869 1.00 18.36 . 1 3064 106 . ATOM C C LEU B 106 . 18.095 140.458 51.958 1.00 19.75 . 1 3065 106 . ATOM O O LEU B 106 . 18.527 140.880 53.029 1.00 21.04 . 1 3066 106 . ATOM C CB LEU B 106 . 18.703 138.054 51.608 1.00 14.10 . 1 3067 106 . ATOM C CG LEU B 106 . 18.418 136.591 51.971 1.00 14.53 . 1 3068 106 . ATOM C CD1 LEU B 106 . 19.487 135.650 51.416 1.00 16.31 . 1 3069 106 . ATOM C CD2 LEU B 106 . 18.324 136.463 53.473 1.00 10.68 . 1 3070 107 . ATOM N N ALA B 107 . 18.038 141.195 50.844 1.00 18.32 . 1 3071 107 . ATOM C CA ALA B 107 . 18.510 142.582 50.790 1.00 17.39 . 1 3072 107 . ATOM C C ALA B 107 . 17.619 143.508 51.611 1.00 20.09 . 1 3073 107 . ATOM O O ALA B 107 . 18.093 144.521 52.144 1.00 20.28 . 1 3074 107 . ATOM C CB ALA B 107 . 18.570 143.067 49.350 1.00 13.66 . 1 3075 108 . ATOM N N GLY B 108 . 16.329 143.173 51.689 1.00 17.27 . 1 3076 108 . ATOM C CA GLY B 108 . 15.404 143.976 52.459 1.00 19.86 . 1 3077 108 . ATOM C C GLY B 108 . 15.240 143.546 53.905 1.00 22.22 . 1 3078 108 . ATOM O O GLY B 108 . 14.758 144.307 54.740 1.00 25.63 . 1 3079 109 . ATOM N N VAL B 109 . 15.676 142.338 54.217 1.00 22.34 . 1 3080 109 . ATOM C CA VAL B 109 . 15.523 141.806 55.563 1.00 23.70 . 1 3081 109 . ATOM C C VAL B 109 . 16.763 141.909 56.426 1.00 21.18 . 1 3082 109 . ATOM O O VAL B 109 . 16.702 142.303 57.590 1.00 21.00 . 1 3083 109 . ATOM C CB VAL B 109 . 15.077 140.313 55.510 1.00 24.66 . 1 3084 109 . ATOM C CG1 VAL B 109 . 15.118 139.687 56.882 1.00 32.50 . 1 3085 109 . ATOM C CG2 VAL B 109 . 13.679 140.214 54.979 1.00 21.07 . 1 3086 110 . ATOM N N ALA B 110 . 17.881 141.503 55.854 1.00 18.83 . 1 3087 110 . ATOM C CA ALA B 110 . 19.150 141.484 56.560 1.00 18.73 . 1 3088 110 . ATOM C C ALA B 110 . 19.575 142.777 57.284 1.00 19.80 . 1 3089 110 . ATOM O O ALA B 110 . 20.077 142.721 58.405 1.00 23.47 . 1 3090 110 . ATOM C CB ALA B 110 . 20.251 140.991 55.614 1.00 15.68 . 1 3091 111 . ATOM N N LYS B 111 . 19.368 143.932 56.659 1.00 20.55 . 1 3092 111 . ATOM C CA LYS B 111 . 19.745 145.209 57.265 1.00 21.35 . 1 3093 111 . ATOM C C LYS B 111 . 19.088 145.369 58.634 1.00 24.44 . 1 3094 111 . ATOM O O LYS B 111 . 19.546 146.163 59.453 1.00 30.71 . 1 3095 111 . ATOM C CB LYS B 111 . 19.345 146.398 56.353 1.00 21.40 . 1 3096 111 . ATOM C CG LYS B 111 . 17.871 146.382 55.912 1.00 25.36 . 1 3097 111 . ATOM C CD LYS B 111 . 17.251 147.769 55.812 1.00 31.64 . 1 3098 111 . ATOM C CE LYS B 111 . 17.738 148.533 54.605 1.00 39.77 . 1 3099 111 . ATOM N NZ LYS B 111 . 17.413 147.810 53.339 1.00 49.73 . 1 3100 112 . ATOM N N HIS B 112 . 18.009 144.627 58.878 1.00 19.96 . 1 3101 112 . ATOM C CA HIS B 112 . 17.293 144.709 60.145 1.00 16.46 . 1 3102 112 . ATOM C C HIS B 112 . 17.752 143.743 61.226 1.00 16.35 . 1 3103 112 . ATOM O O HIS B 112 . 17.132 143.681 62.282 1.00 19.51 . 1 3104 112 . ATOM C CB HIS B 112 . 15.806 144.481 59.916 1.00 16.84 . 1 3105 112 . ATOM C CG HIS B 112 . 15.206 145.423 58.927 1.00 20.81 . 1 3106 112 . ATOM N ND1 HIS B 112 . 14.712 146.659 59.281 1.00 13.79 . 1 3107 112 . ATOM C CD2 HIS B 112 . 15.016 145.306 57.594 1.00 23.98 . 1 3108 112 . ATOM C CE1 HIS B 112 . 14.239 147.263 58.207 1.00 18.20 . 1 3109 112 . ATOM N NE2 HIS B 112 . 14.411 146.463 57.172 1.00 24.74 . 1 3110 113 . ATOM N N TYR B 113 . 18.827 142.996 60.983 1.00 12.51 . 1 3111 113 . ATOM C CA TYR B 113 . 19.290 142.000 61.947 1.00 13.65 . 1 3112 113 . ATOM C C TYR B 113 . 20.784 142.051 62.144 1.00 18.14 . 1 3113 113 . ATOM O O TYR B 113 . 21.530 142.201 61.176 1.00 23.91 . 1 3114 113 . ATOM C CB TYR B 113 . 18.906 140.584 61.496 1.00 6.92 . 1 3115 113 . ATOM C CG TYR B 113 . 17.429 140.340 61.500 1.00 15.11 . 1 3116 113 . ATOM C CD1 TYR B 113 . 16.627 140.773 60.432 1.00 21.79 . 1 3117 113 . ATOM C CD2 TYR B 113 . 16.817 139.714 62.575 1.00 12.95 . 1 3118 113 . ATOM C CE1 TYR B 113 . 15.257 140.594 60.442 1.00 19.79 . 1 3119 113 . ATOM C CE2 TYR B 113 . 15.441 139.520 62.601 1.00 15.18 . 1 3120 113 . ATOM C CZ TYR B 113 . 14.665 139.964 61.534 1.00 21.24 . 1 3121 113 . ATOM O OH TYR B 113 . 13.294 139.786 61.556 1.00 24.12 . 1 3122 114 . ATOM N N GLU B 114 . 21.217 141.897 63.394 1.00 17.15 . 1 3123 114 . ATOM C CA GLU B 114 . 22.631 141.927 63.716 1.00 24.85 . 1 3124 114 . ATOM C C GLU B 114 . 23.331 140.718 63.125 1.00 27.23 . 1 3125 114 . ATOM O O GLU B 114 . 24.445 140.831 62.616 1.00 31.44 . 1 3126 114 . ATOM C CB GLU B 114 . 22.862 141.977 65.234 1.00 34.76 . 1 3127 114 . ATOM C CG GLU B 114 . 22.234 143.181 65.965 1.00 54.78 . 1 3128 114 . ATOM C CD GLU B 114 . 22.523 144.551 65.316 1.00 64.50 . 1 3129 114 . ATOM O OE1 GLU B 114 . 23.618 144.735 64.726 1.00 68.82 . 1 3130 114 . ATOM O OE2 GLU B 114 . 21.641 145.449 65.398 1.00 73.35 . 1 3131 115 . ATOM N N ARG B 115 . 22.639 139.580 63.142 1.00 26.95 . 1 3132 115 . ATOM C CA ARG B 115 . 23.167 138.313 62.646 1.00 22.33 . 1 3133 115 . ATOM C C ARG B 115 . 22.036 137.449 62.113 1.00 23.29 . 1 3134 115 . ATOM O O ARG B 115 . 21.536 136.574 62.804 1.00 27.79 . 1 3135 115 . ATOM C CB ARG B 115 . 23.878 137.567 63.776 1.00 23.24 . 1 3136 115 . ATOM C CG ARG B 115 . 25.012 138.349 64.457 1.00 27.17 . 1 3137 115 . ATOM C CD ARG B 115 . 25.521 137.639 65.713 1.00 35.75 . 1 3138 115 . ATOM N NE ARG B 115 . 24.442 137.345 66.664 1.00 40.38 . 1 3139 115 . ATOM C CZ ARG B 115 . 23.785 138.264 67.372 1.00 41.46 . 1 3140 115 . ATOM N NH1 ARG B 115 . 24.089 139.561 67.256 1.00 40.36 . 1 3141 115 . ATOM N NH2 ARG B 115 . 22.803 137.881 68.183 1.00 44.36 . 1 3142 116 . ATOM N N LEU B 116 . 21.612 137.719 60.890 1.00 21.32 . 1 3143 116 . ATOM C CA LEU B 116 . 20.530 136.966 60.272 1.00 14.34 . 1 3144 116 . ATOM C C LEU B 116 . 21.044 135.639 59.770 1.00 19.19 . 1 3145 116 . ATOM O O LEU B 116 . 22.050 135.579 59.069 1.00 22.52 . 1 3146 116 . ATOM C CB LEU B 116 . 19.943 137.737 59.088 1.00 7.04 . 1 3147 116 . ATOM C CG LEU B 116 . 18.809 137.070 58.320 1.00 2.43 . 1 3148 116 . ATOM C CD1 LEU B 116 . 17.530 137.144 59.129 1.00 6.07 . 1 3149 116 . ATOM C CD2 LEU B 116 . 18.612 137.757 57.003 1.00 7.45 . 1 3150 117 . ATOM N N GLY B 117 . 20.338 134.575 60.135 1.00 24.22 . 1 3151 117 . ATOM C CA GLY B 117 . 20.696 133.239 59.705 1.00 17.71 . 1 3152 117 . ATOM C C GLY B 117 . 19.814 132.873 58.531 1.00 20.65 . 1 3153 117 . ATOM O O GLY B 117 . 18.769 133.480 58.315 1.00 23.38 . 1 3154 118 . ATOM N N VAL B 118 . 20.222 131.860 57.780 1.00 20.92 . 1 3155 118 . ATOM C CA VAL B 118 . 19.475 131.427 56.607 1.00 16.75 . 1 3156 118 . ATOM C C VAL B 118 . 19.397 129.911 56.459 1.00 15.80 . 1 3157 118 . ATOM O O VAL B 118 . 20.413 129.221 56.524 1.00 13.23 . 1 3158 118 . ATOM C CB VAL B 118 . 20.123 131.962 55.315 1.00 12.48 . 1 3159 118 . ATOM C CG1 VAL B 118 . 19.356 131.477 54.110 1.00 8.67 . 1 3160 118 . ATOM C CG2 VAL B 118 . 20.173 133.473 55.343 1.00 9.62 . 1 3161 119 . ATOM N N ILE B 119 . 18.182 129.395 56.324 1.00 13.98 . 1 3162 119 . ATOM C CA ILE B 119 . 18.007 127.970 56.079 1.00 17.34 . 1 3163 119 . ATOM C C ILE B 119 . 17.677 127.892 54.590 1.00 17.35 . 1 3164 119 . ATOM O O ILE B 119 . 16.679 128.465 54.128 1.00 18.93 . 1 3165 119 . ATOM C CB ILE B 119 . 16.858 127.358 56.897 1.00 21.04 . 1 3166 119 . ATOM C CG1 ILE B 119 . 17.210 127.364 58.391 1.00 20.37 . 1 3167 119 . ATOM C CG2 ILE B 119 . 16.562 125.941 56.392 1.00 13.38 . 1 3168 119 . ATOM C CD1 ILE B 119 . 16.067 126.968 59.302 1.00 12.06 . 1 3169 120 . ATOM N N TRP B 120 . 18.560 127.258 53.830 1.00 12.48 . 1 3170 120 . ATOM C CA TRP B 120 . 18.381 127.148 52.393 1.00 15.76 . 1 3171 120 . ATOM C C TRP B 120 . 17.922 125.716 52.058 1.00 13.30 . 1 3172 120 . ATOM O O TRP B 120 . 18.726 124.794 51.971 1.00 12.70 . 1 3173 120 . ATOM C CB TRP B 120 . 19.706 127.529 51.697 1.00 15.36 . 1 3174 120 . ATOM C CG TRP B 120 . 19.592 127.992 50.273 1.00 11.48 . 1 3175 120 . ATOM C CD1 TRP B 120 . 19.656 127.219 49.152 1.00 14.38 . 1 3176 120 . ATOM C CD2 TRP B 120 . 19.450 129.345 49.817 1.00 15.19 . 1 3177 120 . ATOM N NE1 TRP B 120 . 19.568 128.004 48.027 1.00 17.47 . 1 3178 120 . ATOM C CE2 TRP B 120 . 19.441 129.312 48.404 1.00 10.17 . 1 3179 120 . ATOM C CE3 TRP B 120 . 19.330 130.583 50.466 1.00 18.95 . 1 3180 120 . ATOM C CZ2 TRP B 120 . 19.317 130.461 47.628 1.00 11.32 . 1 3181 120 . ATOM C CZ3 TRP B 120 . 19.204 131.737 49.688 1.00 16.26 . 1 3182 120 . ATOM C CH2 TRP B 120 . 19.199 131.660 48.282 1.00 12.95 . 1 3183 121 . ATOM N N TYR B 121 . 16.610 125.545 51.954 1.00 9.84 . 1 3184 121 . ATOM C CA TYR B 121 . 15.977 124.266 51.647 1.00 12.40 . 1 3185 121 . ATOM C C TYR B 121 . 15.974 124.118 50.109 1.00 16.27 . 1 3186 121 . ATOM O O TYR B 121 . 15.087 124.672 49.428 1.00 10.17 . 1 3187 121 . ATOM C CB TYR B 121 . 14.558 124.331 52.188 1.00 13.87 . 1 3188 121 . ATOM C CG TYR B 121 . 13.941 123.002 52.537 1.00 19.44 . 1 3189 121 . ATOM C CD1 TYR B 121 . 14.079 122.467 53.817 1.00 13.13 . 1 3190 121 . ATOM C CD2 TYR B 121 . 13.129 122.329 51.617 1.00 18.60 . 1 3191 121 . ATOM C CE1 TYR B 121 . 13.413 121.314 54.176 1.00 17.07 . 1 3192 121 . ATOM C CE2 TYR B 121 . 12.475 121.180 51.964 1.00 16.30 . 1 3193 121 . ATOM C CZ TYR B 121 . 12.615 120.679 53.244 1.00 15.93 . 1 3194 121 . ATOM O OH TYR B 121 . 11.949 119.545 53.596 1.00 20.54 . 1 3195 122 . ATOM N N ASP B 122 . 16.857 123.262 49.583 1.00 10.99 . 1 3196 122 . ATOM C CA ASP B 122 . 17.029 123.166 48.140 1.00 9.18 . 1 3197 122 . ATOM C C ASP B 122 . 17.797 121.921 47.710 1.00 15.75 . 1 3198 122 . ATOM O O ASP B 122 . 18.534 121.325 48.502 1.00 17.66 . 1 3199 122 . ATOM C CB ASP B 122 . 17.900 124.370 47.763 1.00 14.13 . 1 3200 122 . ATOM C CG ASP B 122 . 17.629 124.927 46.377 1.00 21.18 . 1 3201 122 . ATOM O OD1 ASP B 122 . 17.431 124.171 45.401 1.00 16.37 . 1 3202 122 . ATOM O OD2 ASP B 122 . 17.676 126.169 46.276 1.00 19.41 . 1 3203 123 . ATOM N N ALA B 123 . 17.679 121.576 46.425 1.00 15.94 . 1 3204 123 . ATOM C CA ALA B 123 . 18.425 120.450 45.836 1.00 14.07 . 1 3205 123 . ATOM C C ALA B 123 . 19.798 120.989 45.406 1.00 15.21 . 1 3206 123 . ATOM O O ALA B 123 . 20.760 120.234 45.234 1.00 15.90 . 1 3207 123 . ATOM C CB ALA B 123 . 17.695 119.901 44.616 1.00 7.53 . 1 3208 124 . ATOM N N HIS B 124 . 19.874 122.314 45.264 1.00 14.44 . 1 3209 124 . ATOM C CA HIS B 124 . 21.085 123.012 44.840 1.00 15.60 . 1 3210 124 . ATOM C C HIS B 124 . 21.664 123.904 45.927 1.00 15.18 . 1 3211 124 . ATOM O O HIS B 124 . 21.015 124.173 46.932 1.00 15.96 . 1 3212 124 . ATOM C CB HIS B 124 . 20.769 123.862 43.605 1.00 15.02 . 1 3213 124 . ATOM C CG HIS B 124 . 19.988 123.131 42.556 1.00 14.60 . 1 3214 124 . ATOM N ND1 HIS B 124 . 18.613 123.154 42.510 1.00 17.85 . 1 3215 124 . ATOM C CD2 HIS B 124 . 20.385 122.332 41.538 1.00 9.19 . 1 3216 124 . ATOM C CE1 HIS B 124 . 18.195 122.398 41.511 1.00 19.41 . 1 3217 124 . ATOM N NE2 HIS B 124 . 19.251 121.888 40.904 1.00 12.46 . 1 3218 125 . ATOM N N GLY B 125 . 22.879 124.388 45.697 1.00 18.21 . 1 3219 125 . ATOM C CA GLY B 125 . 23.532 125.266 46.654 1.00 17.05 . 1 3220 125 . ATOM C C GLY B 125 . 23.324 126.736 46.327 1.00 17.13 . 1 3221 125 . ATOM O O GLY B 125 . 23.320 127.585 47.211 1.00 16.56 . 1 3222 126 . ATOM N N ASP B 126 . 23.147 127.036 45.046 1.00 18.91 . 1 3223 126 . ATOM C CA ASP B 126 . 22.934 128.405 44.595 1.00 19.52 . 1 3224 126 . ATOM C C ASP B 126 . 24.064 129.333 45.022 1.00 19.89 . 1 3225 126 . ATOM O O ASP B 126 . 23.839 130.513 45.343 1.00 16.97 . 1 3226 126 . ATOM C CB ASP B 126 . 21.583 128.928 45.093 1.00 18.11 . 1 3227 126 . ATOM C CG ASP B 126 . 20.418 128.228 44.435 1.00 15.59 . 1 3228 126 . ATOM O OD1 ASP B 126 . 20.611 127.712 43.319 1.00 4.95 . 1 3229 126 . ATOM O OD2 ASP B 126 . 19.317 128.178 45.037 1.00 18.95 . 1 3230 127 . ATOM N N VAL B 127 . 25.282 128.792 44.995 1.00 18.54 . 1 3231 127 . ATOM C CA VAL B 127 . 26.470 129.537 45.383 1.00 17.59 . 1 3232 127 . ATOM C C VAL B 127 . 27.472 129.717 44.249 1.00 15.70 . 1 3233 127 . ATOM O O VAL B 127 . 28.675 129.826 44.469 1.00 14.14 . 1 3234 127 . ATOM C CB VAL B 127 . 27.150 128.900 46.620 1.00 15.75 . 1 3235 127 . ATOM C CG1 VAL B 127 . 26.307 129.151 47.842 1.00 9.47 . 1 3236 127 . ATOM C CG2 VAL B 127 . 27.355 127.402 46.403 1.00 10.31 . 1 3237 128 . ATOM N N ASN B 128 . 26.959 129.779 43.031 1.00 16.96 . 1 3238 128 . ATOM C CA ASN B 128 . 27.801 129.967 41.860 1.00 17.06 . 1 3239 128 . ATOM C C ASN B 128 . 28.028 131.452 41.589 1.00 17.73 . 1 3240 128 . ATOM O O ASN B 128 . 27.261 132.312 42.055 1.00 13.06 . 1 3241 128 . ATOM C CB ASN B 128 . 27.132 129.350 40.638 1.00 16.99 . 1 3242 128 . ATOM C CG ASN B 128 . 27.640 127.971 40.322 1.00 17.67 . 1 3243 128 . ATOM O OD1 ASN B 128 . 28.803 127.648 40.546 1.00 15.09 . 1 3244 128 . ATOM N ND2 ASN B 128 . 26.776 127.160 39.745 1.00 17.29 . 1 3245 129 . ATOM N N THR B 129 . 29.093 131.733 40.834 1.00 17.75 . 1 3246 129 . ATOM C CA THR B 129 . 29.458 133.091 40.421 1.00 14.41 . 1 3247 129 . ATOM C C THR B 129 . 29.550 133.035 38.915 1.00 14.40 . 1 3248 129 . ATOM O O THR B 129 . 29.550 131.946 38.360 1.00 18.82 . 1 3249 129 . ATOM C CB THR B 129 . 30.847 133.487 40.923 1.00 9.59 . 1 3250 129 . ATOM O OG1 THR B 129 . 31.808 132.538 40.442 1.00 17.48 . 1 3251 129 . ATOM C CG2 THR B 129 . 30.876 133.567 42.433 1.00 1.19 . 1 3252 130 . ATOM N N ALA B 130 . 29.678 134.189 38.260 1.00 17.57 . 1 3253 130 . ATOM C CA ALA B 130 . 29.811 134.232 36.801 1.00 22.34 . 1 3254 130 . ATOM C C ALA B 130 . 30.980 133.325 36.375 1.00 24.60 . 1 3255 130 . ATOM O O ALA B 130 . 30.902 132.629 35.362 1.00 28.25 . 1 3256 130 . ATOM C CB ALA B 130 . 30.034 135.664 36.332 1.00 22.27 . 1 3257 131 . ATOM N N GLU B 131 . 32.022 133.285 37.201 1.00 20.34 . 1 3258 131 . ATOM C CA GLU B 131 . 33.170 132.455 36.933 1.00 21.47 . 1 3259 131 . ATOM C C GLU B 131 . 32.853 130.976 37.075 1.00 21.55 . 1 3260 131 . ATOM O O GLU B 131 . 33.227 130.200 36.209 1.00 21.77 . 1 3261 131 . ATOM C CB GLU B 131 . 34.316 132.794 37.871 1.00 29.38 . 1 3262 131 . ATOM C CG GLU B 131 . 35.042 134.091 37.560 1.00 37.69 . 1 3263 131 . ATOM C CD GLU B 131 . 34.246 135.320 37.944 1.00 38.48 . 1 3264 131 . ATOM O OE1 GLU B 131 . 33.426 135.228 38.887 1.00 33.30 . 1 3265 131 . ATOM O OE2 GLU B 131 . 34.447 136.381 37.300 1.00 44.26 . 1 3266 132 . ATOM N N THR B 132 . 32.174 130.579 38.152 1.00 17.89 . 1 3267 132 . ATOM C CA THR B 132 . 31.867 129.152 38.362 1.00 17.80 . 1 3268 132 . ATOM C C THR B 132 . 30.565 128.619 37.750 1.00 21.25 . 1 3269 132 . ATOM O O THR B 132 . 30.367 127.403 37.619 1.00 20.72 . 1 3270 132 . ATOM C CB THR B 132 . 31.835 128.775 39.844 1.00 6.32 . 1 3271 132 . ATOM O OG1 THR B 132 . 30.710 129.401 40.475 1.00 18.71 . 1 3272 132 . ATOM C CG2 THR B 132 . 33.088 129.195 40.504 1.00 1.19 . 1 3273 133 . ATOM N N SER B 133 . 29.688 129.525 37.362 1.00 19.09 . 1 3274 133 . ATOM C CA SER B 133 . 28.424 129.110 36.814 1.00 21.12 . 1 3275 133 . ATOM C C SER B 133 . 28.560 128.352 35.517 1.00 21.22 . 1 3276 133 . ATOM O O SER B 133 . 29.243 128.794 34.603 1.00 33.02 . 1 3277 133 . ATOM C CB SER B 133 . 27.521 130.305 36.585 1.00 15.19 . 1 3278 133 . ATOM O OG SER B 133 . 26.312 129.830 36.057 1.00 14.00 . 1 3279 134 . ATOM N N PRO B 134 . 27.935 127.175 35.430 1.00 17.83 . 1 3280 134 . ATOM C CA PRO B 134 . 27.992 126.371 34.207 1.00 16.89 . 1 3281 134 . ATOM C C PRO B 134 . 26.859 126.724 33.234 1.00 16.53 . 1 3282 134 . ATOM O O PRO B 134 . 26.878 126.289 32.088 1.00 18.98 . 1 3283 134 . ATOM C CB PRO B 134 . 27.797 124.956 34.736 1.00 9.39 . 1 3284 134 . ATOM C CG PRO B 134 . 26.854 125.156 35.829 1.00 5.28 . 1 3285 134 . ATOM C CD PRO B 134 . 27.385 126.380 36.539 1.00 16.34 . 1 3286 135 . ATOM N N SER B 135 . 25.914 127.547 33.685 1.00 16.82 . 1 3287 135 . ATOM C CA SER B 135 . 24.750 127.909 32.892 1.00 11.22 . 1 3288 135 . ATOM C C SER B 135 . 24.550 129.390 32.628 1.00 13.45 . 1 3289 135 . ATOM O O SER B 135 . 23.861 129.761 31.679 1.00 18.78 . 1 3290 135 . ATOM C CB SER B 135 . 23.511 127.428 33.622 1.00 8.99 . 1 3291 135 . ATOM O OG SER B 135 . 23.345 128.165 34.824 1.00 1.19 . 1 3292 136 . ATOM N N GLY B 136 . 25.073 130.230 33.514 1.00 11.41 . 1 3293 136 . ATOM C CA GLY B 136 . 24.893 131.662 33.375 1.00 8.38 . 1 3294 136 . ATOM C C GLY B 136 . 23.560 132.072 33.974 1.00 8.96 . 1 3295 136 . ATOM O O GLY B 136 . 23.160 133.231 33.867 1.00 3.68 . 1 3296 137 . ATOM N N ASN B 137 . 22.868 131.117 34.599 1.00 13.06 . 1 3297 137 . ATOM C CA ASN B 137 . 21.573 131.379 35.225 1.00 15.65 . 1 3298 137 . ATOM C C ASN B 137 . 21.732 131.951 36.625 1.00 15.47 . 1 3299 137 . ATOM O O ASN B 137 . 22.254 131.292 37.531 1.00 7.52 . 1 3300 137 . ATOM C CB ASN B 137 . 20.721 130.109 35.259 1.00 17.11 . 1 3301 137 . ATOM C CG ASN B 137 . 20.348 129.619 33.867 1.00 16.52 . 1 3302 137 . ATOM O OD1 ASN B 137 . 20.162 130.407 32.933 1.00 16.54 . 1 3303 137 . ATOM N ND2 ASN B 137 . 20.247 128.317 33.722 1.00 17.29 . 1 3304 138 . ATOM N N ILE B 138 . 21.260 133.183 36.785 1.00 15.95 . 1 3305 138 . ATOM C CA ILE B 138 . 21.361 133.902 38.048 1.00 19.37 . 1 3306 138 . ATOM C C ILE B 138 . 20.636 133.245 39.229 1.00 19.22 . 1 3307 138 . ATOM O O ILE B 138 . 20.998 133.475 40.390 1.00 19.35 . 1 3308 138 . ATOM C CB ILE B 138 . 20.993 135.419 37.864 1.00 14.81 . 1 3309 138 . ATOM C CG1 ILE B 138 . 22.038 136.082 36.951 1.00 8.28 . 1 3310 138 . ATOM C CG2 ILE B 138 . 20.997 136.160 39.194 1.00 13.08 . 1 3311 138 . ATOM C CD1 ILE B 138 . 21.737 137.516 36.579 1.00 4.61 . 1 3312 139 . ATOM N N HIS B 139 . 19.692 132.351 38.943 1.00 18.33 . 1 3313 139 . ATOM C CA HIS B 139 . 18.980 131.670 40.021 1.00 18.43 . 1 3314 139 . ATOM C C HIS B 139 . 19.915 130.667 40.694 1.00 16.27 . 1 3315 139 . ATOM O O HIS B 139 . 19.566 130.051 41.694 1.00 18.06 . 1 3316 139 . ATOM C CB HIS B 139 . 17.693 130.995 39.519 1.00 18.54 . 1 3317 139 . ATOM C CG HIS B 139 . 17.922 129.719 38.773 1.00 17.69 . 1 3318 139 . ATOM N ND1 HIS B 139 . 16.998 128.702 38.754 1.00 15.23 . 1 3319 139 . ATOM C CD2 HIS B 139 . 18.975 129.283 38.043 1.00 20.93 . 1 3320 139 . ATOM C CE1 HIS B 139 . 17.471 127.692 38.049 1.00 14.30 . 1 3321 139 . ATOM N NE2 HIS B 139 . 18.669 128.019 37.608 1.00 14.17 . 1 3322 140 . ATOM N N GLY B 140 . 21.092 130.483 40.111 1.00 18.03 . 1 3323 140 . ATOM C CA GLY B 140 . 22.074 129.577 40.688 1.00 19.22 . 1 3324 140 . ATOM C C GLY B 140 . 23.165 130.326 41.450 1.00 15.94 . 1 3325 140 . ATOM O O GLY B 140 . 24.171 129.733 41.860 1.00 12.05 . 1 3326 141 . ATOM N N MET B 141 . 22.936 131.623 41.671 1.00 15.13 . 1 3327 141 . ATOM C CA MET B 141 . 23.885 132.493 42.358 1.00 12.29 . 1 3328 141 . ATOM C C MET B 141 . 23.379 133.338 43.553 1.00 13.96 . 1 3329 141 . ATOM O O MET B 141 . 24.186 133.983 44.212 1.00 15.89 . 1 3330 141 . ATOM C CB MET B 141 . 24.465 133.485 41.345 1.00 13.52 . 1 3331 141 . ATOM C CG MET B 141 . 24.952 132.914 40.029 1.00 11.05 . 1 3332 141 . ATOM S SD MET B 141 . 25.236 134.240 38.828 1.00 7.61 . 1 3333 141 . ATOM C CE MET B 141 . 25.849 133.310 37.443 1.00 11.21 . 1 3334 142 . ATOM N N PRO B 142 . 22.066 133.334 43.867 1.00 17.32 . 1 3335 142 . ATOM C CA PRO B 142 . 21.583 134.157 44.991 1.00 16.30 . 1 3336 142 . ATOM C C PRO B 142 . 22.232 134.023 46.378 1.00 15.25 . 1 3337 142 . ATOM O O PRO B 142 . 22.414 135.029 47.072 1.00 13.47 . 1 3338 142 . ATOM C CB PRO B 142 . 20.081 133.847 45.018 1.00 17.19 . 1 3339 142 . ATOM C CG PRO B 142 . 20.030 132.435 44.568 1.00 16.83 . 1 3340 142 . ATOM C CD PRO B 142 . 20.977 132.463 43.384 1.00 18.21 . 1 3341 143 . ATOM N N LEU B 143 . 22.590 132.806 46.780 1.00 13.75 . 1 3342 143 . ATOM C CA LEU B 143 . 23.207 132.608 48.085 1.00 8.10 . 1 3343 143 . ATOM C C LEU B 143 . 24.617 133.166 48.127 1.00 11.74 . 1 3344 143 . ATOM O O LEU B 143 . 24.989 133.814 49.104 1.00 17.37 . 1 3345 143 . ATOM C CB LEU B 143 . 23.199 131.139 48.475 1.00 13.24 . 1 3346 143 . ATOM C CG LEU B 143 . 23.715 130.851 49.878 1.00 10.75 . 1 3347 143 . ATOM C CD1 LEU B 143 . 22.922 131.679 50.872 1.00 13.86 . 1 3348 143 . ATOM C CD2 LEU B 143 . 23.632 129.378 50.174 1.00 4.19 . 1 3349 144 . ATOM N N ALA B 144 . 25.408 132.912 47.083 1.00 14.31 . 1 3350 144 . ATOM C CA ALA B 144 . 26.783 133.449 47.007 1.00 15.18 . 1 3351 144 . ATOM C C ALA B 144 . 26.734 134.966 46.961 1.00 10.52 . 1 3352 144 . ATOM O O ALA B 144 . 27.477 135.631 47.644 1.00 12.95 . 1 3353 144 . ATOM C CB ALA B 144 . 27.495 132.936 45.763 1.00 12.83 . 1 3354 145 . ATOM N N ALA B 145 . 25.842 135.496 46.141 1.00 9.75 . 1 3355 145 . ATOM C CA ALA B 145 . 25.684 136.926 45.985 1.00 15.87 . 1 3356 145 . ATOM C C ALA B 145 . 25.281 137.563 47.315 1.00 20.12 . 1 3357 145 . ATOM O O ALA B 145 . 25.772 138.641 47.663 1.00 21.01 . 1 3358 145 . ATOM C CB ALA B 145 . 24.654 137.218 44.886 1.00 7.21 . 1 3359 146 . ATOM N N SER B 146 . 24.416 136.880 48.068 1.00 21.01 . 1 3360 146 . ATOM C CA SER B 146 . 23.978 137.377 49.374 1.00 21.36 . 1 3361 146 . ATOM C C SER B 146 . 25.112 137.309 50.407 1.00 21.03 . 1 3362 146 . ATOM O O SER B 146 . 25.139 138.081 51.372 1.00 22.93 . 1 3363 146 . ATOM C CB SER B 146 . 22.771 136.595 49.874 1.00 16.55 . 1 3364 146 . ATOM O OG SER B 146 . 21.665 136.847 49.043 1.00 16.63 . 1 3365 147 . ATOM N N LEU B 147 . 26.024 136.358 50.218 1.00 16.85 . 1 3366 147 . ATOM C CA LEU B 147 . 27.172 136.213 51.098 1.00 11.62 . 1 3367 147 . ATOM C C LEU B 147 . 28.259 137.200 50.711 1.00 13.71 . 1 3368 147 . ATOM O O LEU B 147 . 29.317 137.207 51.343 1.00 12.44 . 1 3369 147 . ATOM C CB LEU B 147 . 27.736 134.809 51.023 1.00 11.72 . 1 3370 147 . ATOM C CG LEU B 147 . 26.898 133.714 51.653 1.00 7.58 . 1 3371 147 . ATOM C CD1 LEU B 147 . 27.370 132.372 51.147 1.00 20.07 . 1 3372 147 . ATOM C CD2 LEU B 147 . 27.040 133.786 53.127 1.00 6.09 . 1 3373 148 . ATOM N N GLY B 148 . 27.981 138.011 49.676 1.00 18.03 . 1 3374 148 . ATOM C CA GLY B 148 . 28.900 139.029 49.178 1.00 16.05 . 1 3375 148 . ATOM C C GLY B 148 . 29.840 138.587 48.069 1.00 19.36 . 1 3376 148 . ATOM O O GLY B 148 . 30.854 139.249 47.816 1.00 20.21 . 1 3377 149 . ATOM N N PHE B 149 . 29.506 137.484 47.400 1.00 18.79 . 1 3378 149 . ATOM C CA PHE B 149 . 30.330 136.949 46.320 1.00 14.09 . 1 3379 149 . ATOM C C PHE B 149 . 29.658 136.948 44.943 1.00 19.98 . 1 3380 149 . ATOM O O PHE B 149 . 28.713 136.187 44.679 1.00 26.21 . 1 3381 149 . ATOM C CB PHE B 149 . 30.790 135.550 46.684 1.00 9.06 . 1 3382 149 . ATOM C CG PHE B 149 . 31.561 135.507 47.939 1.00 10.41 . 1 3383 149 . ATOM C CD1 PHE B 149 . 30.916 135.366 49.152 1.00 13.32 . 1 3384 149 . ATOM C CD2 PHE B 149 . 32.938 135.655 47.921 1.00 13.34 . 1 3385 149 . ATOM C CE1 PHE B 149 . 31.645 135.379 50.333 1.00 16.83 . 1 3386 149 . ATOM C CE2 PHE B 149 . 33.671 135.670 49.088 1.00 10.37 . 1 3387 149 . ATOM C CZ PHE B 149 . 33.028 135.533 50.298 1.00 15.98 . 1 3388 150 . ATOM N N GLY B 150 . 30.187 137.781 44.052 1.00 17.98 . 1 3389 150 . ATOM C CA GLY B 150 . 29.642 137.881 42.719 1.00 17.01 . 1 3390 150 . ATOM C C GLY B 150 . 29.650 139.297 42.170 1.00 18.59 . 1 3391 150 . ATOM O O GLY B 150 . 30.278 140.225 42.720 1.00 17.91 . 1 3392 151 . ATOM N N HIS B 151 . 28.926 139.459 41.068 1.00 17.43 . 1 3393 151 . ATOM C CA HIS B 151 . 28.822 140.730 40.374 1.00 13.18 . 1 3394 151 . ATOM C C HIS B 151 . 28.217 141.744 41.309 1.00 17.17 . 1 3395 151 . ATOM O O HIS B 151 . 27.232 141.477 42.001 1.00 17.78 . 1 3396 151 . ATOM C CB HIS B 151 . 27.956 140.577 39.116 1.00 12.09 . 1 3397 151 . ATOM C CG HIS B 151 . 28.035 141.735 38.169 1.00 9.21 . 1 3398 151 . ATOM N ND1 HIS B 151 . 27.363 142.915 38.382 1.00 7.73 . 1 3399 151 . ATOM C CD2 HIS B 151 . 28.680 141.880 36.988 1.00 9.62 . 1 3400 151 . ATOM C CE1 HIS B 151 . 27.587 143.741 37.376 1.00 9.81 . 1 3401 151 . ATOM N NE2 HIS B 151 . 28.384 143.136 36.516 1.00 8.17 . 1 3402 152 . ATOM N N PRO B 152 . 28.814 142.933 41.345 1.00 20.51 . 1 3403 152 . ATOM C CA PRO B 152 . 28.369 144.033 42.194 1.00 17.12 . 1 3404 152 . ATOM C C PRO B 152 . 26.935 144.398 41.959 1.00 14.44 . 1 3405 152 . ATOM O O PRO B 152 . 26.276 144.869 42.874 1.00 19.21 . 1 3406 152 . ATOM C CB PRO B 152 . 29.312 145.163 41.810 1.00 10.87 . 1 3407 152 . ATOM C CG PRO B 152 . 29.703 144.829 40.418 1.00 16.38 . 1 3408 152 . ATOM C CD PRO B 152 . 29.945 143.355 40.504 1.00 18.60 . 1 3409 153 . ATOM N N ALA B 153 . 26.452 144.211 40.733 1.00 13.57 . 1 3410 153 . ATOM C CA ALA B 153 . 25.051 144.518 40.424 1.00 12.42 . 1 3411 153 . ATOM C C ALA B 153 . 24.134 143.644 41.280 1.00 14.60 . 1 3412 153 . ATOM O O ALA B 153 . 23.008 144.021 41.592 1.00 19.71 . 1 3413 153 . ATOM C CB ALA B 153 . 24.752 144.308 38.954 1.00 11.03 . 1 3414 154 . ATOM N N LEU B 154 . 24.649 142.494 41.700 1.00 17.09 . 1 3415 154 . ATOM C CA LEU B 154 . 23.892 141.584 42.527 1.00 17.12 . 1 3416 154 . ATOM C C LEU B 154 . 24.263 141.661 44.000 1.00 17.38 . 1 3417 154 . ATOM O O LEU B 154 . 23.392 141.556 44.865 1.00 23.46 . 1 3418 154 . ATOM C CB LEU B 154 . 24.063 140.152 42.021 1.00 17.00 . 1 3419 154 . ATOM C CG LEU B 154 . 23.604 139.931 40.586 1.00 17.72 . 1 3420 154 . ATOM C CD1 LEU B 154 . 23.939 138.516 40.147 1.00 14.90 . 1 3421 154 . ATOM C CD2 LEU B 154 . 22.118 140.233 40.476 1.00 17.85 . 1 3422 155 . ATOM N N THR B 155 . 25.540 141.864 44.294 1.00 16.10 . 1 3423 155 . ATOM C CA THR B 155 . 25.983 141.916 45.684 1.00 16.10 . 1 3424 155 . ATOM C C THR B 155 . 25.671 143.212 46.411 1.00 18.59 . 1 3425 155 . ATOM O O THR B 155 . 25.631 143.248 47.636 1.00 19.84 . 1 3426 155 . ATOM C CB THR B 155 . 27.470 141.672 45.791 1.00 12.31 . 1 3427 155 . ATOM O OG1 THR B 155 . 28.166 142.717 45.095 1.00 21.73 . 1 3428 155 . ATOM C CG2 THR B 155 . 27.828 140.303 45.203 1.00 8.69 . 1 3429 156 . ATOM N N GLN B 156 . 25.437 144.275 45.654 1.00 20.22 . 1 3430 156 . ATOM C CA GLN B 156 . 25.159 145.582 46.239 1.00 20.09 . 1 3431 156 . ATOM C C GLN B 156 . 23.697 145.970 46.311 1.00 23.64 . 1 3432 156 . ATOM O O GLN B 156 . 23.385 147.116 46.621 1.00 24.78 . 1 3433 156 . ATOM C CB GLN B 156 . 25.925 146.682 45.493 1.00 21.11 . 1 3434 156 . ATOM C CG GLN B 156 . 27.438 146.549 45.567 1.00 25.41 . 1 3435 156 . ATOM C CD GLN B 156 . 27.926 146.240 46.978 1.00 24.13 . 1 3436 156 . ATOM O OE1 GLN B 156 . 28.532 145.188 47.218 1.00 27.66 . 1 3437 156 . ATOM N NE2 GLN B 156 . 27.654 147.147 47.920 1.00 20.49 . 1 3438 157 . ATOM N N ILE B 157 . 22.797 145.044 45.998 1.00 22.09 . 1 3439 157 . ATOM C CA ILE B 157 . 21.372 145.355 46.058 1.00 17.76 . 1 3440 157 . ATOM C C ILE B 157 . 21.065 145.863 47.482 1.00 20.04 . 1 3441 157 . ATOM O O ILE B 157 . 21.531 145.285 48.481 1.00 11.76 . 1 3442 157 . ATOM C CB ILE B 157 . 20.493 144.105 45.740 1.00 17.88 . 1 3443 157 . ATOM C CG1 ILE B 157 . 20.832 143.535 44.356 1.00 11.55 . 1 3444 157 . ATOM C CG2 ILE B 157 . 19.006 144.457 45.828 1.00 15.59 . 1 3445 157 . ATOM C CD1 ILE B 157 . 20.198 144.268 43.216 1.00 15.31 . 1 3446 158 . ATOM N N GLY B 158 . 20.337 146.979 47.555 1.00 18.66 . 1 3447 158 . ATOM C CA GLY B 158 . 19.979 147.561 48.835 1.00 18.32 . 1 3448 158 . ATOM C C GLY B 158 . 21.029 148.493 49.416 1.00 22.00 . 1 3449 158 . ATOM O O GLY B 158 . 20.881 149.004 50.534 1.00 25.76 . 1 3450 159 . ATOM N N GLY B 159 . 22.099 148.713 48.663 1.00 18.13 . 1 3451 159 . ATOM C CA GLY B 159 . 23.162 149.585 49.122 1.00 17.00 . 1 3452 159 . ATOM C C GLY B 159 . 24.064 149.056 50.230 1.00 18.05 . 1 3453 159 . ATOM O O GLY B 159 . 24.630 149.854 50.970 1.00 19.33 . 1 3454 160 . ATOM N N TYR B 160 . 24.223 147.736 50.342 1.00 14.29 . 1 3455 160 . ATOM C CA TYR B 160 . 25.084 147.173 51.379 1.00 15.23 . 1 3456 160 . ATOM C C TYR B 160 . 25.375 145.711 51.126 1.00 18.57 . 1 3457 160 . ATOM O O TYR B 160 . 24.662 145.053 50.367 1.00 18.44 . 1 3458 160 . ATOM C CB TYR B 160 . 24.444 147.313 52.771 1.00 13.55 . 1 3459 160 . ATOM C CG TYR B 160 . 23.245 146.414 52.999 1.00 14.57 . 1 3460 160 . ATOM C CD1 TYR B 160 . 21.990 146.746 52.471 1.00 10.35 . 1 3461 160 . ATOM C CD2 TYR B 160 . 23.361 145.222 53.746 1.00 10.00 . 1 3462 160 . ATOM C CE1 TYR B 160 . 20.890 145.926 52.673 1.00 14.36 . 1 3463 160 . ATOM C CE2 TYR B 160 . 22.260 144.394 53.954 1.00 3.59 . 1 3464 160 . ATOM C CZ TYR B 160 . 21.035 144.759 53.412 1.00 10.94 . 1 3465 160 . ATOM O OH TYR B 160 . 19.944 143.968 53.584 1.00 14.10 . 1 3466 161 . ATOM N N SER B 161 . 26.450 145.226 51.741 1.00 18.15 . 1 3467 161 . ATOM C CA SER B 161 . 26.848 143.821 51.647 1.00 17.86 . 1 3468 161 . ATOM C C SER B 161 . 27.990 143.477 52.596 1.00 14.95 . 1 3469 161 . ATOM O O SER B 161 . 28.722 144.362 53.038 1.00 17.39 . 1 3470 161 . ATOM C CB SER B 161 . 27.165 143.380 50.204 1.00 18.50 . 1 3471 161 . ATOM O OG SER B 161 . 28.059 144.246 49.547 1.00 22.20 . 1 3472 162 . ATOM N N PRO B 162 . 28.104 142.191 52.984 1.00 17.98 . 1 3473 162 . ATOM C CA PRO B 162 . 27.196 141.130 52.544 1.00 17.78 . 1 3474 162 . ATOM C C PRO B 162 . 25.947 141.167 53.399 1.00 18.28 . 1 3475 162 . ATOM O O PRO B 162 . 25.942 141.804 54.450 1.00 25.09 . 1 3476 162 . ATOM C CB PRO B 162 . 28.013 139.863 52.807 1.00 14.07 . 1 3477 162 . ATOM C CG PRO B 162 . 28.714 140.183 54.065 1.00 12.77 . 1 3478 162 . ATOM C CD PRO B 162 . 29.167 141.632 53.849 1.00 18.83 . 1 3479 163 . ATOM N N LYS B 163 . 24.891 140.508 52.948 1.00 17.80 . 1 3480 163 . ATOM C CA LYS B 163 . 23.664 140.467 53.717 1.00 15.28 . 1 3481 163 . ATOM C C LYS B 163 . 23.762 139.478 54.865 1.00 13.25 . 1 3482 163 . ATOM O O LYS B 163 . 23.184 139.700 55.914 1.00 21.84 . 1 3483 163 . ATOM C CB LYS B 163 . 22.470 140.124 52.832 1.00 15.37 . 1 3484 163 . ATOM C CG LYS B 163 . 21.927 141.289 52.015 1.00 15.37 . 1 3485 163 . ATOM C CD LYS B 163 . 22.909 141.766 50.986 1.00 14.06 . 1 3486 163 . ATOM C CE LYS B 163 . 22.329 142.923 50.213 1.00 19.24 . 1 3487 163 . ATOM N NZ LYS B 163 . 23.223 143.319 49.102 1.00 25.68 . 1 3488 164 . ATOM N N ILE B 164 . 24.562 138.430 54.696 1.00 16.48 . 1 3489 164 . ATOM C CA ILE B 164 . 24.710 137.387 55.721 1.00 14.76 . 1 3490 164 . ATOM C C ILE B 164 . 26.140 136.849 55.743 1.00 14.02 . 1 3491 164 . ATOM O O ILE B 164 . 26.917 137.111 54.825 1.00 13.81 . 1 3492 164 . ATOM C CB ILE B 164 . 23.762 136.175 55.413 1.00 15.81 . 1 3493 164 . ATOM C CG1 ILE B 164 . 24.015 135.698 53.975 1.00 16.51 . 1 3494 164 . ATOM C CG2 ILE B 164 . 22.293 136.549 55.635 1.00 9.29 . 1 3495 164 . ATOM C CD1 ILE B 164 . 23.069 134.660 53.485 1.00 19.67 . 1 3496 165 . ATOM N N LYS B 165 . 26.462 136.083 56.790 1.00 15.07 . 1 3497 165 . ATOM C CA LYS B 165 . 27.777 135.457 56.949 1.00 15.19 . 1 3498 165 . ATOM C C LYS B 165 . 27.610 133.936 56.769 1.00 12.82 . 1 3499 165 . ATOM O O LYS B 165 . 26.632 133.357 57.221 1.00 16.07 . 1 3500 165 . ATOM C CB LYS B 165 . 28.385 135.780 58.325 1.00 13.67 . 1 3501 165 . ATOM C CG LYS B 165 . 28.447 137.260 58.704 1.00 11.79 . 1 3502 165 . ATOM C CD LYS B 165 . 29.206 138.155 57.710 1.00 12.06 . 1 3503 165 . ATOM C CE LYS B 165 . 30.676 137.737 57.529 1.00 16.05 . 1 3504 165 . ATOM N NZ LYS B 165 . 31.516 138.544 56.552 1.00 12.96 . 1 3505 166 . ATOM N N PRO B 166 . 28.598 133.268 56.161 1.00 12.68 . 1 3506 166 . ATOM C CA PRO B 166 . 28.603 131.822 55.891 1.00 17.42 . 1 3507 166 . ATOM C C PRO B 166 . 28.308 130.946 57.087 1.00 18.79 . 1 3508 166 . ATOM O O PRO B 166 . 27.685 129.908 56.961 1.00 24.11 . 1 3509 166 . ATOM C CB PRO B 166 . 30.032 131.551 55.405 1.00 14.71 . 1 3510 166 . ATOM C CG PRO B 166 . 30.534 132.845 54.962 1.00 14.25 . 1 3511 166 . ATOM C CD PRO B 166 . 29.931 133.840 55.914 1.00 17.03 . 1 3512 167 . ATOM N N GLU B 167 . 28.784 131.363 58.246 1.00 20.20 . 1 3513 167 . ATOM C CA GLU B 167 . 28.592 130.603 59.470 1.00 19.00 . 1 3514 167 . ATOM C C GLU B 167 . 27.162 130.676 59.975 1.00 21.24 . 1 3515 167 . ATOM O O GLU B 167 . 26.820 130.049 60.974 1.00 22.37 . 1 3516 167 . ATOM C CB GLU B 167 . 29.525 131.111 60.569 1.00 16.49 . 1 3517 167 . ATOM C CG GLU B 167 . 29.297 132.555 60.961 1.00 18.92 . 1 3518 167 . ATOM C CD GLU B 167 . 30.219 133.533 60.250 1.00 18.39 . 1 3519 167 . ATOM O OE1 GLU B 167 . 30.724 133.220 59.152 1.00 19.24 . 1 3520 167 . ATOM O OE2 GLU B 167 . 30.452 134.629 60.806 1.00 27.38 . 1 3521 168 . ATOM N N HIS B 168 . 26.345 131.489 59.324 1.00 17.89 . 1 3522 168 . ATOM C CA HIS B 168 . 24.965 131.625 59.742 1.00 16.85 . 1 3523 168 . ATOM C C HIS B 168 . 24.027 131.019 58.714 1.00 15.44 . 1 3524 168 . ATOM O O HIS B 168 . 22.823 131.250 58.759 1.00 13.28 . 1 3525 168 . ATOM C CB HIS B 168 . 24.629 133.098 59.991 1.00 17.31 . 1 3526 168 . ATOM C CG HIS B 168 . 25.447 133.727 61.076 1.00 18.58 . 1 3527 168 . ATOM N ND1 HIS B 168 . 25.624 135.090 61.185 1.00 12.82 . 1 3528 168 . ATOM C CD2 HIS B 168 . 26.135 133.177 62.106 1.00 23.54 . 1 3529 168 . ATOM C CE1 HIS B 168 . 26.382 135.355 62.235 1.00 16.31 . 1 3530 168 . ATOM N NE2 HIS B 168 . 26.706 134.213 62.811 1.00 26.05 . 1 3531 169 . ATOM N N VAL B 169 . 24.586 130.221 57.806 1.00 15.11 . 1 3532 169 . ATOM C CA VAL B 169 . 23.817 129.562 56.758 1.00 11.32 . 1 3533 169 . ATOM C C VAL B 169 . 23.812 128.050 56.941 1.00 14.62 . 1 3534 169 . ATOM O O VAL B 169 . 24.837 127.442 57.284 1.00 14.25 . 1 3535 169 . ATOM C CB VAL B 169 . 24.415 129.864 55.362 1.00 14.57 . 1 3536 169 . ATOM C CG1 VAL B 169 . 23.642 129.149 54.264 1.00 9.15 . 1 3537 169 . ATOM C CG2 VAL B 169 . 24.440 131.354 55.108 1.00 10.10 . 1 3538 170 . ATOM N N VAL B 170 . 22.641 127.448 56.728 1.00 16.42 . 1 3539 170 . ATOM C CA VAL B 170 . 22.481 125.991 56.805 1.00 16.78 . 1 3540 170 . ATOM C C VAL B 170 . 21.739 125.491 55.552 1.00 9.77 . 1 3541 170 . ATOM O O VAL B 170 . 20.600 125.872 55.297 1.00 9.34 . 1 3542 170 . ATOM C CB VAL B 170 . 21.718 125.549 58.078 1.00 14.66 . 1 3543 170 . ATOM C CG1 VAL B 170 . 21.631 124.051 58.143 1.00 17.54 . 1 3544 170 . ATOM C CG2 VAL B 170 . 22.418 126.045 59.299 1.00 18.65 . 1 3545 171 . ATOM N N LEU B 171 . 22.424 124.702 54.736 1.00 7.39 . 1 3546 171 . ATOM C CA LEU B 171 . 21.830 124.138 53.527 1.00 15.10 . 1 3547 171 . ATOM C C LEU B 171 . 21.203 122.803 53.879 1.00 15.93 . 1 3548 171 . ATOM O O LEU B 171 . 21.800 122.029 54.634 1.00 18.83 . 1 3549 171 . ATOM C CB LEU B 171 . 22.907 123.905 52.458 1.00 16.48 . 1 3550 171 . ATOM C CG LEU B 171 . 23.420 125.115 51.679 1.00 16.12 . 1 3551 171 . ATOM C CD1 LEU B 171 . 24.701 124.754 51.015 1.00 10.64 . 1 3552 171 . ATOM C CD2 LEU B 171 . 22.393 125.571 50.656 1.00 15.88 . 1 3553 172 . ATOM N N ILE B 172 . 20.018 122.524 53.330 1.00 15.32 . 1 3554 172 . ATOM C CA ILE B 172 . 19.327 121.257 53.587 1.00 14.48 . 1 3555 172 . ATOM C C ILE B 172 . 18.717 120.673 52.319 1.00 15.10 . 1 3556 172 . ATOM O O ILE B 172 . 18.026 121.375 51.578 1.00 14.49 . 1 3557 172 . ATOM C CB ILE B 172 . 18.179 121.419 54.628 1.00 15.59 . 1 3558 172 . ATOM C CG1 ILE B 172 . 18.718 121.952 55.947 1.00 12.08 . 1 3559 172 . ATOM C CG2 ILE B 172 . 17.458 120.066 54.874 1.00 14.33 . 1 3560 172 . ATOM C CD1 ILE B 172 . 17.607 122.287 56.930 1.00 16.91 . 1 3561 173 . ATOM N N GLY B 173 . 18.935 119.373 52.116 1.00 15.72 . 1 3562 173 . ATOM C CA GLY B 173 . 18.392 118.662 50.967 1.00 13.82 . 1 3563 173 . ATOM C C GLY B 173 . 19.205 118.689 49.686 1.00 14.03 . 1 3564 173 . ATOM O O GLY B 173 . 18.758 118.160 48.666 1.00 16.21 . 1 3565 174 . ATOM N N VAL B 174 . 20.399 119.278 49.752 1.00 15.54 . 1 3566 174 . ATOM C CA VAL B 174 . 21.291 119.413 48.605 1.00 14.13 . 1 3567 174 . ATOM C C VAL B 174 . 21.710 118.075 47.991 1.00 16.49 . 1 3568 174 . ATOM O O VAL B 174 . 22.119 117.142 48.690 1.00 12.60 . 1 3569 174 . ATOM C CB VAL B 174 . 22.548 120.237 48.988 1.00 16.25 . 1 3570 174 . ATOM C CG1 VAL B 174 . 23.467 120.411 47.786 1.00 9.93 . 1 3571 174 . ATOM C CG2 VAL B 174 . 22.136 121.597 49.536 1.00 9.33 . 1 3572 175 . ATOM N N ARG B 175 . 21.616 117.990 46.668 1.00 15.56 . 1 3573 175 . ATOM C CA ARG B 175 . 21.989 116.764 45.990 1.00 16.52 . 1 3574 175 . ATOM C C ARG B 175 . 22.515 117.039 44.587 1.00 15.69 . 1 3575 175 . ATOM O O ARG B 175 . 22.706 116.123 43.799 1.00 20.06 . 1 3576 175 . ATOM C CB ARG B 175 . 20.793 115.814 45.952 1.00 15.19 . 1 3577 175 . ATOM C CG ARG B 175 . 19.747 116.207 44.935 1.00 18.55 . 1 3578 175 . ATOM C CD ARG B 175 . 18.408 115.519 45.139 1.00 7.22 . 1 3579 175 . ATOM N NE ARG B 175 . 17.613 116.318 46.059 1.00 13.90 . 1 3580 175 . ATOM C CZ ARG B 175 . 16.421 116.813 45.776 1.00 13.06 . 1 3581 175 . ATOM N NH1 ARG B 175 . 15.863 116.590 44.599 1.00 14.11 . 1 3582 175 . ATOM N NH2 ARG B 175 . 15.795 117.541 46.675 1.00 16.81 . 1 3583 176 . ATOM N N SER B 176 . 22.775 118.304 44.289 1.00 16.03 . 1 3584 176 . ATOM C CA SER B 176 . 23.291 118.688 42.979 1.00 13.77 . 1 3585 176 . ATOM C C SER B 176 . 24.108 119.967 43.101 1.00 14.77 . 1 3586 176 . ATOM O O SER B 176 . 23.559 121.080 43.093 1.00 15.63 . 1 3587 176 . ATOM C CB SER B 176 . 22.141 118.896 41.995 1.00 16.69 . 1 3588 176 . ATOM O OG SER B 176 . 22.637 119.334 40.746 1.00 14.91 . 1 3589 177 . ATOM N N LEU B 177 . 25.422 119.789 43.225 1.00 7.73 . 1 3590 177 . ATOM C CA LEU B 177 . 26.352 120.903 43.369 1.00 10.61 . 1 3591 177 . ATOM C C LEU B 177 . 27.400 120.940 42.264 1.00 13.63 . 1 3592 177 . ATOM O O LEU B 177 . 27.957 119.910 41.903 1.00 16.03 . 1 3593 177 . ATOM C CB LEU B 177 . 27.105 120.803 44.698 1.00 9.42 . 1 3594 177 . ATOM C CG LEU B 177 . 26.452 121.148 46.032 1.00 9.81 . 1 3595 177 . ATOM C CD1 LEU B 177 . 27.436 120.799 47.146 1.00 11.16 . 1 3596 177 . ATOM C CD2 LEU B 177 . 26.067 122.618 46.072 1.00 1.56 . 1 3597 178 . ATOM N N ASP B 178 . 27.695 122.130 41.750 1.00 15.69 . 1 3598 178 . ATOM C CA ASP B 178 . 28.720 122.253 40.728 1.00 15.76 . 1 3599 178 . ATOM C C ASP B 178 . 30.068 122.228 41.460 1.00 17.74 . 1 3600 178 . ATOM O O ASP B 178 . 30.133 122.465 42.665 1.00 13.58 . 1 3601 178 . ATOM C CB ASP B 178 . 28.533 123.530 39.914 1.00 15.94 . 1 3602 178 . ATOM C CG ASP B 178 . 27.272 123.495 39.056 1.00 20.47 . 1 3603 178 . ATOM O OD1 ASP B 178 . 27.088 122.531 38.290 1.00 22.60 . 1 3604 178 . ATOM O OD2 ASP B 178 . 26.457 124.432 39.140 1.00 21.62 . 1 3605 179 . ATOM N N GLU B 179 . 31.129 121.877 40.744 1.00 22.34 . 1 3606 179 . ATOM C CA GLU B 179 . 32.449 121.780 41.347 1.00 25.47 . 1 3607 179 . ATOM C C GLU B 179 . 32.875 123.042 42.038 1.00 23.18 . 1 3608 179 . ATOM O O GLU B 179 . 33.392 123.004 43.151 1.00 24.35 . 1 3609 179 . ATOM C CB GLU B 179 . 33.502 121.352 40.320 1.00 29.61 . 1 3610 179 . ATOM C CG GLU B 179 . 33.491 119.833 40.029 1.00 43.11 . 1 3611 179 . ATOM C CD GLU B 179 . 33.592 118.950 41.292 1.00 46.33 . 1 3612 179 . ATOM O OE1 GLU B 179 . 34.501 119.171 42.144 1.00 45.92 . 1 3613 179 . ATOM O OE2 GLU B 179 . 32.750 118.028 41.414 1.00 46.85 . 1 3614 180 . ATOM N N GLY B 180 . 32.658 124.166 41.377 1.00 23.68 . 1 3615 180 . ATOM C CA GLY B 180 . 33.023 125.422 41.986 1.00 21.94 . 1 3616 180 . ATOM C C GLY B 180 . 32.271 125.589 43.291 1.00 22.55 . 1 3617 180 . ATOM O O GLY B 180 . 32.853 126.019 44.291 1.00 23.98 . 1 3618 181 . ATOM N N GLU B 181 . 30.994 125.206 43.286 1.00 17.10 . 1 3619 181 . ATOM C CA GLU B 181 . 30.144 125.300 44.459 1.00 16.30 . 1 3620 181 . ATOM C C GLU B 181 . 30.618 124.401 45.595 1.00 14.66 . 1 3621 181 . ATOM O O GLU B 181 . 30.564 124.790 46.765 1.00 15.40 . 1 3622 181 . ATOM C CB GLU B 181 . 28.701 124.938 44.111 1.00 21.11 . 1 3623 181 . ATOM C CG GLU B 181 . 28.014 125.871 43.138 1.00 21.59 . 1 3624 181 . ATOM C CD GLU B 181 . 26.548 125.517 42.972 1.00 25.00 . 1 3625 181 . ATOM O OE1 GLU B 181 . 26.242 124.598 42.181 1.00 19.34 . 1 3626 181 . ATOM O OE2 GLU B 181 . 25.700 126.138 43.655 1.00 20.54 . 1 3627 182 . ATOM N N LYS B 182 . 31.034 123.180 45.268 1.00 12.21 . 1 3628 182 . ATOM C CA LYS B 182 . 31.499 122.255 46.294 1.00 9.80 . 1 3629 182 . ATOM C C LYS B 182 . 32.693 122.859 47.017 1.00 14.92 . 1 3630 182 . ATOM O O LYS B 182 . 32.814 122.766 48.236 1.00 19.70 . 1 3631 182 . ATOM C CB LYS B 182 . 31.878 120.922 45.682 1.00 6.06 . 1 3632 182 . ATOM C CG LYS B 182 . 30.689 120.104 45.248 1.00 14.80 . 1 3633 182 . ATOM C CD LYS B 182 . 31.144 118.827 44.629 1.00 13.17 . 1 3634 182 . ATOM C CE LYS B 182 . 29.979 117.952 44.359 1.00 24.30 . 1 3635 182 . ATOM N NZ LYS B 182 . 30.422 116.672 43.775 1.00 33.83 . 1 3636 183 . ATOM N N LYS B 183 . 33.540 123.522 46.242 1.00 17.48 . 1 3637 183 . ATOM C CA LYS B 183 . 34.730 124.183 46.736 1.00 18.82 . 1 3638 183 . ATOM C C LYS B 183 . 34.343 125.394 47.583 1.00 19.39 . 1 3639 183 . ATOM O O LYS B 183 . 34.919 125.622 48.632 1.00 21.28 . 1 3640 183 . ATOM C CB LYS B 183 . 35.584 124.606 45.543 1.00 16.09 . 1 3641 183 . ATOM C CG LYS B 183 . 36.832 125.333 45.897 1.00 20.21 . 1 3642 183 . ATOM C CD LYS B 183 . 37.509 125.827 44.636 1.00 25.10 . 1 3643 183 . ATOM C CE LYS B 183 . 38.701 126.734 44.954 1.00 28.28 . 1 3644 183 . ATOM N NZ LYS B 183 . 39.874 125.964 45.486 1.00 38.11 . 1 3645 184 . ATOM N N PHE B 184 . 33.346 126.150 47.124 1.00 19.14 . 1 3646 184 . ATOM C CA PHE B 184 . 32.847 127.344 47.825 1.00 16.98 . 1 3647 184 . ATOM C C PHE B 184 . 32.319 126.980 49.199 1.00 19.25 . 1 3648 184 . ATOM O O PHE B 184 . 32.674 127.588 50.202 1.00 20.07 . 1 3649 184 . ATOM C CB PHE B 184 . 31.721 127.994 47.020 1.00 5.99 . 1 3650 184 . ATOM C CG PHE B 184 . 31.207 129.281 47.606 1.00 14.55 . 1 3651 184 . ATOM C CD1 PHE B 184 . 30.190 129.259 48.559 1.00 14.35 . 1 3652 184 . ATOM C CD2 PHE B 184 . 31.690 130.525 47.154 1.00 7.67 . 1 3653 184 . ATOM C CE1 PHE B 184 . 29.643 130.445 49.060 1.00 13.30 . 1 3654 184 . ATOM C CE2 PHE B 184 . 31.152 131.721 47.647 1.00 7.58 . 1 3655 184 . ATOM C CZ PHE B 184 . 30.119 131.681 48.606 1.00 16.81 . 1 3656 185 . ATOM N N ILE B 185 . 31.434 125.998 49.226 1.00 25.00 . 1 3657 185 . ATOM C CA ILE B 185 . 30.850 125.532 50.469 1.00 26.53 . 1 3658 185 . ATOM C C ILE B 185 . 31.953 125.074 51.420 1.00 22.09 . 1 3659 185 . ATOM O O ILE B 185 . 32.012 125.514 52.557 1.00 22.44 . 1 3660 185 . ATOM C CB ILE B 185 . 29.848 124.405 50.193 1.00 23.27 . 1 3661 185 . ATOM C CG1 ILE B 185 . 28.619 124.986 49.497 1.00 24.52 . 1 3662 185 . ATOM C CG2 ILE B 185 . 29.444 123.732 51.476 1.00 21.08 . 1 3663 185 . ATOM C CD1 ILE B 185 . 27.716 123.947 48.908 1.00 22.88 . 1 3664 186 . ATOM N N ARG B 186 . 32.867 124.266 50.898 1.00 26.47 . 1 3665 186 . ATOM C CA ARG B 186 . 34.014 123.707 51.628 1.00 27.72 . 1 3666 186 . ATOM C C ARG B 186 . 34.841 124.791 52.281 1.00 28.70 . 1 3667 186 . ATOM O O ARG B 186 . 35.135 124.736 53.469 1.00 33.31 . 1 3668 186 . ATOM C CB ARG B 186 . 34.946 123.003 50.638 1.00 32.26 . 1 3669 186 . ATOM C CG ARG B 186 . 35.141 121.506 50.772 1.00 40.38 . 1 3670 186 . ATOM C CD ARG B 186 . 36.149 121.044 49.708 1.00 42.36 . 1 3671 186 . ATOM N NE ARG B 186 . 37.417 121.774 49.837 1.00 53.77 . 1 3672 186 . ATOM C CZ ARG B 186 . 37.963 122.536 48.888 1.00 55.05 . 1 3673 186 . ATOM N NH1 ARG B 186 . 37.366 122.672 47.716 1.00 59.77 . 1 3674 186 . ATOM N NH2 ARG B 186 . 39.084 123.207 49.130 1.00 55.60 . 1 3675 187 . ATOM N N GLU B 187 . 35.228 125.769 51.472 1.00 29.24 . 1 3676 187 . ATOM C CA GLU B 187 . 36.081 126.867 51.910 1.00 27.04 . 1 3677 187 . ATOM C C GLU B 187 . 35.417 127.957 52.736 1.00 22.54 . 1 3678 187 . ATOM O O GLU B 187 . 36.035 128.491 53.642 1.00 19.92 . 1 3679 187 . ATOM C CB GLU B 187 . 36.811 127.463 50.705 1.00 30.51 . 1 3680 187 . ATOM C CG GLU B 187 . 37.605 126.428 49.909 1.00 32.95 . 1 3681 187 . ATOM C CD GLU B 187 . 38.281 127.006 48.672 1.00 40.36 . 1 3682 187 . ATOM O OE1 GLU B 187 . 37.864 128.085 48.171 1.00 37.83 . 1 3683 187 . ATOM O OE2 GLU B 187 . 39.237 126.358 48.197 1.00 42.38 . 1 3684 188 . ATOM N N LYS B 188 . 34.176 128.306 52.421 1.00 23.02 . 1 3685 188 . ATOM C CA LYS B 188 . 33.486 129.329 53.198 1.00 23.54 . 1 3686 188 . ATOM C C LYS B 188 . 33.002 128.700 54.498 1.00 20.37 . 1 3687 188 . ATOM O O LYS B 188 . 32.556 129.398 55.398 1.00 20.59 . 1 3688 188 . ATOM C CB LYS B 188 . 32.289 129.904 52.436 1.00 27.44 . 1 3689 188 . ATOM C CG LYS B 188 . 32.595 130.400 51.043 1.00 26.26 . 1 3690 188 . ATOM C CD LYS B 188 . 33.666 131.469 51.009 1.00 24.14 . 1 3691 188 . ATOM C CE LYS B 188 . 33.925 131.860 49.572 1.00 29.64 . 1 3692 188 . ATOM N NZ LYS B 188 . 35.077 132.777 49.396 1.00 33.95 . 1 3693 189 . ATOM N N GLY B 189 . 33.085 127.375 54.579 1.00 17.89 . 1 3694 189 . ATOM C CA GLY B 189 . 32.654 126.660 55.764 1.00 14.56 . 1 3695 189 . ATOM C C GLY B 189 . 31.169 126.738 56.047 1.00 15.63 . 1 3696 189 . ATOM O O GLY B 189 . 30.759 126.925 57.186 1.00 19.37 . 1 3697 190 . ATOM N N ILE B 190 . 30.357 126.603 55.004 1.00 16.98 . 1 3698 190 . ATOM C CA ILE B 190 . 28.902 126.644 55.131 1.00 8.76 . 1 3699 190 . ATOM C C ILE B 190 . 28.409 125.291 55.606 1.00 9.59 . 1 3700 190 . ATOM O O ILE B 190 . 28.875 124.274 55.123 1.00 13.97 . 1 3701 190 . ATOM C CB ILE B 190 . 28.262 126.980 53.783 1.00 12.24 . 1 3702 190 . ATOM C CG1 ILE B 190 . 28.716 128.381 53.347 1.00 13.44 . 1 3703 190 . ATOM C CG2 ILE B 190 . 26.749 126.884 53.871 1.00 6.19 . 1 3704 190 . ATOM C CD1 ILE B 190 . 28.354 128.755 51.930 1.00 6.07 . 1 3705 191 . ATOM N N LYS B 191 . 27.538 125.291 56.616 1.00 12.67 . 1 3706 191 . ATOM C CA LYS B 191 . 26.957 124.071 57.187 1.00 10.83 . 1 3707 191 . ATOM C C LYS B 191 . 25.964 123.520 56.171 1.00 14.69 . 1 3708 191 . ATOM O O LYS B 191 . 25.073 124.246 55.711 1.00 17.57 . 1 3709 191 . ATOM C CB LYS B 191 . 26.245 124.408 58.492 1.00 17.42 . 1 3710 191 . ATOM C CG LYS B 191 . 25.823 123.210 59.318 1.00 19.95 . 1 3711 191 . ATOM C CD LYS B 191 . 25.189 123.679 60.623 1.00 22.40 . 1 3712 191 . ATOM C CE LYS B 191 . 24.879 122.521 61.543 1.00 23.81 . 1 3713 191 . ATOM N NZ LYS B 191 . 26.109 121.783 61.906 1.00 27.47 . 1 3714 192 . ATOM N N ILE B 192 . 26.097 122.235 55.857 1.00 11.00 . 1 3715 192 . ATOM C CA ILE B 192 . 25.263 121.607 54.835 1.00 20.83 . 1 3716 192 . ATOM C C ILE B 192 . 24.838 120.159 55.108 1.00 23.61 . 1 3717 192 . ATOM O O ILE B 192 . 25.627 119.332 55.554 1.00 22.86 . 1 3718 192 . ATOM C CB ILE B 192 . 26.005 121.673 53.469 1.00 18.42 . 1 3719 192 . ATOM C CG1 ILE B 192 . 25.242 120.937 52.364 1.00 16.37 . 1 3720 192 . ATOM C CG2 ILE B 192 . 27.394 121.131 53.628 1.00 3.64 . 1 3721 192 . ATOM C CD1 ILE B 192 . 25.999 120.902 51.035 1.00 12.10 . 1 3722 193 . ATOM N N TYR B 193 . 23.575 119.874 54.815 1.00 22.75 . 1 3723 193 . ATOM C CA TYR B 193 . 23.020 118.548 54.985 1.00 17.51 . 1 3724 193 . ATOM C C TYR B 193 . 22.536 118.097 53.631 1.00 11.18 . 1 3725 193 . ATOM O O TYR B 193 . 21.463 118.487 53.204 1.00 13.76 . 1 3726 193 . ATOM C CB TYR B 193 . 21.825 118.573 55.939 1.00 15.29 . 1 3727 193 . ATOM C CG TYR B 193 . 22.195 118.859 57.361 1.00 15.22 . 1 3728 193 . ATOM C CD1 TYR B 193 . 22.569 117.832 58.221 1.00 11.11 . 1 3729 193 . ATOM C CD2 TYR B 193 . 22.190 120.166 57.852 1.00 18.01 . 1 3730 193 . ATOM C CE1 TYR B 193 . 22.935 118.095 59.537 1.00 10.41 . 1 3731 193 . ATOM C CE2 TYR B 193 . 22.551 120.441 59.175 1.00 11.46 . 1 3732 193 . ATOM C CZ TYR B 193 . 22.920 119.396 60.001 1.00 9.02 . 1 3733 193 . ATOM O OH TYR B 193 . 23.268 119.638 61.292 1.00 10.63 . 1 3734 194 . ATOM N N THR B 194 . 23.367 117.369 52.909 1.00 3.91 . 1 3735 194 . ATOM C CA THR B 194 . 22.948 116.857 51.624 1.00 6.04 . 1 3736 194 . ATOM C C THR B 194 . 21.980 115.705 51.934 1.00 11.60 . 1 3737 194 . ATOM O O THR B 194 . 21.730 115.387 53.094 1.00 12.13 . 1 3738 194 . ATOM C CB THR B 194 . 24.120 116.286 50.799 1.00 6.02 . 1 3739 194 . ATOM O OG1 THR B 194 . 24.575 115.069 51.396 1.00 13.10 . 1 3740 194 . ATOM C CG2 THR B 194 . 25.259 117.263 50.699 1.00 2.32 . 1 3741 195 . ATOM N N MET B 195 . 21.463 115.064 50.892 1.00 15.71 . 1 3742 195 . ATOM C CA MET B 195 . 20.543 113.962 51.064 1.00 14.26 . 1 3743 195 . ATOM C C MET B 195 . 21.180 112.793 51.807 1.00 17.35 . 1 3744 195 . ATOM O O MET B 195 . 20.469 112.018 52.427 1.00 12.91 . 1 3745 195 . ATOM C CB MET B 195 . 19.987 113.523 49.707 1.00 18.20 . 1 3746 195 . ATOM C CG MET B 195 . 18.990 114.507 49.112 1.00 18.94 . 1 3747 195 . ATOM S SD MET B 195 . 17.622 114.870 50.243 1.00 14.33 . 1 3748 195 . ATOM C CE MET B 195 . 16.913 113.339 50.356 1.00 12.77 . 1 3749 196 . ATOM N N HIS B 196 . 22.512 112.668 51.735 1.00 22.02 . 1 3750 196 . ATOM C CA HIS B 196 . 23.236 111.602 52.438 1.00 15.81 . 1 3751 196 . ATOM C C HIS B 196 . 23.027 111.782 53.932 1.00 18.48 . 1 3752 196 . ATOM O O HIS B 196 . 22.759 110.807 54.637 1.00 21.47 . 1 3753 196 . ATOM C CB HIS B 196 . 24.740 111.649 52.144 1.00 11.28 . 1 3754 196 . ATOM C CG HIS B 196 . 25.559 110.703 52.982 1.00 11.89 . 1 3755 196 . ATOM N ND1 HIS B 196 . 25.529 109.332 52.812 1.00 14.59 . 1 3756 196 . ATOM C CD2 HIS B 196 . 26.427 110.931 53.999 1.00 8.79 . 1 3757 196 . ATOM C CE1 HIS B 196 . 26.343 108.760 53.684 1.00 11.00 . 1 3758 196 . ATOM N NE2 HIS B 196 . 26.900 109.709 54.415 1.00 14.70 . 1 3759 197 . ATOM N N GLU B 197 . 23.173 113.021 54.414 1.00 15.35 . 1 3760 197 . ATOM C CA GLU B 197 . 22.977 113.306 55.824 1.00 14.96 . 1 3761 197 . ATOM C C GLU B 197 . 21.510 113.159 56.205 1.00 17.11 . 1 3762 197 . ATOM O O GLU B 197 . 21.183 112.721 57.304 1.00 19.93 . 1 3763 197 . ATOM C CB GLU B 197 . 23.473 114.691 56.181 1.00 14.94 . 1 3764 197 . ATOM C CG GLU B 197 . 24.965 114.778 56.319 1.00 20.42 . 1 3765 197 . ATOM C CD GLU B 197 . 25.673 114.935 54.989 1.00 29.19 . 1 3766 197 . ATOM O OE1 GLU B 197 . 25.056 115.511 54.072 1.00 35.41 . 1 3767 197 . ATOM O OE2 GLU B 197 . 26.850 114.507 54.860 1.00 28.39 . 1 3768 198 . ATOM N N VAL B 198 . 20.620 113.541 55.305 1.00 11.63 . 1 3769 198 . ATOM C CA VAL B 198 . 19.213 113.380 55.592 1.00 16.38 . 1 3770 198 . ATOM C C VAL B 198 . 18.890 111.876 55.675 1.00 17.05 . 1 3771 198 . ATOM O O VAL B 198 . 18.192 111.442 56.587 1.00 20.57 . 1 3772 198 . ATOM C CB VAL B 198 . 18.322 114.102 54.556 1.00 14.75 . 1 3773 198 . ATOM C CG1 VAL B 198 . 16.845 113.908 54.905 1.00 8.10 . 1 3774 198 . ATOM C CG2 VAL B 198 . 18.655 115.589 54.550 1.00 1.19 . 1 3775 199 . ATOM N N ASP B 199 . 19.435 111.081 54.761 1.00 14.66 . 1 3776 199 . ATOM C CA ASP B 199 . 19.205 109.638 54.768 1.00 13.54 . 1 3777 199 . ATOM C C ASP B 199 . 19.879 108.972 55.968 1.00 19.02 . 1 3778 199 . ATOM O O ASP B 199 . 19.311 108.084 56.611 1.00 23.80 . 1 3779 199 . ATOM C CB ASP B 199 . 19.731 109.005 53.479 1.00 11.25 . 1 3780 199 . ATOM C CG ASP B 199 . 18.735 109.094 52.334 1.00 20.86 . 1 3781 199 . ATOM O OD1 ASP B 199 . 17.506 109.078 52.622 1.00 22.78 . 1 3782 199 . ATOM O OD2 ASP B 199 . 19.178 109.161 51.152 1.00 10.28 . 1 3783 200 . ATOM N N ARG B 200 . 21.068 109.452 56.306 1.00 19.14 . 1 3784 200 . ATOM C CA ARG B 200 . 21.837 108.884 57.405 1.00 18.78 . 1 3785 200 . ATOM C C ARG B 200 . 21.375 109.251 58.813 1.00 15.87 . 1 3786 200 . ATOM O O ARG B 200 . 21.299 108.391 59.685 1.00 14.64 . 1 3787 200 . ATOM C CB ARG B 200 . 23.303 109.257 57.243 1.00 12.46 . 1 3788 200 . ATOM C CG ARG B 200 . 24.237 108.410 58.041 1.00 7.11 . 1 3789 200 . ATOM C CD ARG B 200 . 25.652 108.711 57.628 1.00 13.58 . 1 3790 200 . ATOM N NE ARG B 200 . 26.600 107.752 58.171 1.00 21.81 . 1 3791 200 . ATOM C CZ ARG B 200 . 27.782 107.475 57.627 1.00 22.24 . 1 3792 200 . ATOM N NH1 ARG B 200 . 28.173 108.091 56.516 1.00 16.25 . 1 3793 200 . ATOM N NH2 ARG B 200 . 28.566 106.558 58.189 1.00 23.52 . 1 3794 201 . ATOM N N LEU B 201 . 21.123 110.536 59.033 1.00 14.86 . 1 3795 201 . ATOM C CA LEU B 201 . 20.695 111.040 60.330 1.00 12.67 . 1 3796 201 . ATOM C C LEU B 201 . 19.200 111.084 60.521 1.00 11.17 . 1 3797 201 . ATOM O O LEU B 201 . 18.722 110.898 61.639 1.00 13.19 . 1 3798 201 . ATOM C CB LEU B 201 . 21.216 112.456 60.547 1.00 16.74 . 1 3799 201 . ATOM C CG LEU B 201 . 22.692 112.721 60.301 1.00 12.74 . 1 3800 201 . ATOM C CD1 LEU B 201 . 22.996 114.190 60.510 1.00 8.49 . 1 3801 201 . ATOM C CD2 LEU B 201 . 23.461 111.869 61.252 1.00 6.60 . 1 3802 202 . ATOM N N GLY B 202 . 18.477 111.413 59.447 1.00 11.37 . 1 3803 202 . ATOM C CA GLY B 202 . 17.027 111.528 59.499 1.00 3.10 . 1 3804 202 . ATOM C C GLY B 202 . 16.662 112.989 59.597 1.00 8.77 . 1 3805 202 . ATOM O O GLY B 202 . 17.375 113.766 60.233 1.00 8.61 . 1 3806 203 . ATOM N N MET B 203 . 15.537 113.369 59.003 1.00 12.95 . 1 3807 203 . ATOM C CA MET B 203 . 15.103 114.759 59.022 1.00 14.16 . 1 3808 203 . ATOM C C MET B 203 . 14.956 115.362 60.409 1.00 12.98 . 1 3809 203 . ATOM O O MET B 203 . 15.244 116.535 60.594 1.00 18.51 . 1 3810 203 . ATOM C CB MET B 203 . 13.821 114.934 58.231 1.00 7.96 . 1 3811 203 . ATOM C CG MET B 203 . 13.475 116.380 57.982 1.00 19.57 . 1 3812 203 . ATOM S SD MET B 203 . 14.760 117.305 57.111 1.00 24.30 . 1 3813 203 . ATOM C CE MET B 203 . 14.063 117.469 55.531 1.00 26.17 . 1 3814 204 . ATOM N N THR B 204 . 14.522 114.571 61.384 1.00 14.26 . 1 3815 204 . ATOM C CA THR B 204 . 14.365 115.072 62.750 1.00 16.79 . 1 3816 204 . ATOM C C THR B 204 . 15.682 115.604 63.315 1.00 20.88 . 1 3817 204 . ATOM O O THR B 204 . 15.756 116.712 63.848 1.00 23.72 . 1 3818 204 . ATOM C CB THR B 204 . 13.835 113.980 63.694 1.00 13.56 . 1 3819 204 . ATOM O OG1 THR B 204 . 12.586 113.480 63.187 1.00 19.63 . 1 3820 204 . ATOM C CG2 THR B 204 . 13.604 114.546 65.091 1.00 6.93 . 1 3821 205 . ATOM N N ARG B 205 . 16.713 114.787 63.172 1.00 22.67 . 1 3822 205 . ATOM C CA ARG B 205 . 18.067 115.056 63.618 1.00 18.17 . 1 3823 205 . ATOM C C ARG B 205 . 18.636 116.286 62.893 1.00 23.95 . 1 3824 205 . ATOM O O ARG B 205 . 19.235 117.179 63.494 1.00 30.37 . 1 3825 205 . ATOM C CB ARG B 205 . 18.859 113.799 63.258 1.00 22.53 . 1 3826 205 . ATOM C CG ARG B 205 . 20.331 113.858 63.390 1.00 28.59 . 1 3827 205 . ATOM C CD ARG B 205 . 20.746 113.680 64.810 1.00 37.57 . 1 3828 205 . ATOM N NE ARG B 205 . 22.192 113.535 64.859 1.00 51.83 . 1 3829 205 . ATOM C CZ ARG B 205 . 22.845 112.443 64.468 1.00 54.52 . 1 3830 205 . ATOM N NH1 ARG B 205 . 22.162 111.389 64.016 1.00 58.54 . 1 3831 205 . ATOM N NH2 ARG B 205 . 24.180 112.430 64.469 1.00 47.81 . 1 3832 206 . ATOM N N VAL B 206 . 18.453 116.315 61.585 1.00 18.60 . 1 3833 206 . ATOM C CA VAL B 206 . 18.947 117.401 60.768 1.00 19.49 . 1 3834 206 . ATOM C C VAL B 206 . 18.339 118.744 61.190 1.00 19.63 . 1 3835 206 . ATOM O O VAL B 206 . 19.034 119.759 61.264 1.00 17.73 . 1 3836 206 . ATOM C CB VAL B 206 . 18.646 117.102 59.278 1.00 20.80 . 1 3837 206 . ATOM C CG1 VAL B 206 . 18.817 118.346 58.409 1.00 24.33 . 1 3838 206 . ATOM C CG2 VAL B 206 . 19.556 115.999 58.794 1.00 17.83 . 1 3839 207 . ATOM N N MET B 207 . 17.038 118.727 61.457 1.00 18.57 . 1 3840 207 . ATOM C CA MET B 207 . 16.296 119.903 61.866 1.00 14.04 . 1 3841 207 . ATOM C C MET B 207 . 16.640 120.307 63.288 1.00 14.69 . 1 3842 207 . ATOM O O MET B 207 . 16.715 121.495 63.591 1.00 13.10 . 1 3843 207 . ATOM C CB MET B 207 . 14.798 119.650 61.732 1.00 17.29 . 1 3844 207 . ATOM C CG MET B 207 . 14.322 119.541 60.305 1.00 20.40 . 1 3845 207 . ATOM S SD MET B 207 . 14.814 120.945 59.291 1.00 17.58 . 1 3846 207 . ATOM C CE MET B 207 . 14.235 122.279 60.243 1.00 22.95 . 1 3847 208 . ATOM N N GLU B 208 . 16.831 119.322 64.163 1.00 12.74 . 1 3848 208 . ATOM C CA GLU B 208 . 17.215 119.593 65.549 1.00 12.91 . 1 3849 208 . ATOM C C GLU B 208 . 18.574 120.308 65.584 1.00 16.03 . 1 3850 208 . ATOM O O GLU B 208 . 18.747 121.353 66.238 1.00 15.43 . 1 3851 208 . ATOM C CB GLU B 208 . 17.323 118.291 66.337 1.00 8.85 . 1 3852 208 . ATOM C CG GLU B 208 . 15.995 117.756 66.865 1.00 18.11 . 1 3853 208 . ATOM C CD GLU B 208 . 16.122 116.368 67.507 1.00 21.83 . 1 3854 208 . ATOM O OE1 GLU B 208 . 17.223 115.771 67.449 1.00 19.82 . 1 3855 208 . ATOM O OE2 GLU B 208 . 15.107 115.870 68.056 1.00 30.82 . 1 3856 209 . ATOM N N GLU B 209 . 19.533 119.728 64.865 1.00 14.40 . 1 3857 209 . ATOM C CA GLU B 209 . 20.882 120.282 64.777 1.00 13.23 . 1 3858 209 . ATOM C C GLU B 209 . 20.890 121.675 64.123 1.00 13.50 . 1 3859 209 . ATOM O O GLU B 209 . 21.641 122.558 64.528 1.00 21.05 . 1 3860 209 . ATOM C CB GLU B 209 . 21.798 119.339 63.992 1.00 3.58 . 1 3861 209 . ATOM C CG GLU B 209 . 22.056 117.995 64.643 1.00 13.20 . 1 3862 209 . ATOM C CD GLU B 209 . 23.145 117.162 63.929 1.00 18.48 . 1 3863 209 . ATOM O OE1 GLU B 209 . 23.697 117.605 62.889 1.00 20.73 . 1 3864 209 . ATOM O OE2 GLU B 209 . 23.474 116.059 64.423 1.00 9.71 . 1 3865 210 . ATOM N N THR B 210 . 20.067 121.848 63.097 1.00 10.21 . 1 3866 210 . ATOM C CA THR B 210 . 19.970 123.100 62.370 1.00 7.65 . 1 3867 210 . ATOM C C THR B 210 . 19.414 124.219 63.231 1.00 12.14 . 1 3868 210 . ATOM O O THR B 210 . 19.986 125.306 63.314 1.00 14.53 . 1 3869 210 . ATOM C CB THR B 210 . 19.082 122.910 61.139 1.00 6.24 . 1 3870 210 . ATOM O OG1 THR B 210 . 19.778 122.095 60.184 1.00 5.23 . 1 3871 210 . ATOM C CG2 THR B 210 . 18.661 124.260 60.514 1.00 5.33 . 1 3872 211 . ATOM N N ILE B 211 . 18.283 123.942 63.858 1.00 13.38 . 1 3873 211 . ATOM C CA ILE B 211 . 17.619 124.904 64.707 1.00 10.73 . 1 3874 211 . ATOM C C ILE B 211 . 18.502 125.318 65.865 1.00 11.67 . 1 3875 211 . ATOM O O ILE B 211 . 18.624 126.498 66.162 1.00 14.49 . 1 3876 211 . ATOM C CB ILE B 211 . 16.289 124.324 65.236 1.00 10.98 . 1 3877 211 . ATOM C CG1 ILE B 211 . 15.329 124.131 64.070 1.00 11.16 . 1 3878 211 . ATOM C CG2 ILE B 211 . 15.653 125.250 66.264 1.00 11.86 . 1 3879 211 . ATOM C CD1 ILE B 211 . 14.097 123.346 64.435 1.00 11.60 . 1 3880 212 . ATOM N N ALA B 212 . 19.137 124.347 66.503 1.00 10.02 . 1 3881 212 . ATOM C CA ALA B 212 . 19.997 124.630 67.647 1.00 11.63 . 1 3882 212 . ATOM C C ALA B 212 . 21.217 125.476 67.243 1.00 13.82 . 1 3883 212 . ATOM O O ALA B 212 . 21.558 126.439 67.921 1.00 20.17 . 1 3884 212 . ATOM C CB ALA B 212 . 20.410 123.331 68.316 1.00 3.07 . 1 3885 213 . ATOM N N TYR B 213 . 21.808 125.147 66.097 1.00 14.08 . 1 3886 213 . ATOM C CA TYR B 213 . 22.960 125.853 65.541 1.00 18.16 . 1 3887 213 . ATOM C C TYR B 213 . 22.662 127.330 65.304 1.00 22.36 . 1 3888 213 . ATOM O O TYR B 213 . 23.340 128.204 65.846 1.00 21.02 . 1 3889 213 . ATOM C CB TYR B 213 . 23.355 125.209 64.214 1.00 20.09 . 1 3890 213 . ATOM C CG TYR B 213 . 24.527 125.858 63.527 1.00 15.82 . 1 3891 213 . ATOM C CD1 TYR B 213 . 25.832 125.535 63.887 1.00 16.41 . 1 3892 213 . ATOM C CD2 TYR B 213 . 24.333 126.769 62.504 1.00 14.41 . 1 3893 213 . ATOM C CE1 TYR B 213 . 26.903 126.099 63.255 1.00 13.17 . 1 3894 213 . ATOM C CE2 TYR B 213 . 25.406 127.341 61.855 1.00 14.52 . 1 3895 213 . ATOM C CZ TYR B 213 . 26.689 127.003 62.240 1.00 16.60 . 1 3896 213 . ATOM O OH TYR B 213 . 27.770 127.585 61.624 1.00 30.15 . 1 3897 214 . ATOM N N LEU B 214 . 21.656 127.604 64.477 1.00 24.47 . 1 3898 214 . ATOM C CA LEU B 214 . 21.278 128.982 64.182 1.00 25.95 . 1 3899 214 . ATOM C C LEU B 214 . 20.745 129.708 65.414 1.00 27.43 . 1 3900 214 . ATOM O O LEU B 214 . 21.073 130.867 65.638 1.00 23.68 . 1 3901 214 . ATOM C CB LEU B 214 . 20.227 129.031 63.081 1.00 25.31 . 1 3902 214 . ATOM C CG LEU B 214 . 20.644 128.496 61.722 1.00 31.29 . 1 3903 214 . ATOM C CD1 LEU B 214 . 19.465 128.547 60.776 1.00 24.18 . 1 3904 214 . ATOM C CD2 LEU B 214 . 21.806 129.307 61.192 1.00 31.08 . 1 3905 215 . ATOM N N LYS B 215 . 19.929 129.030 66.219 1.00 29.71 . 1 3906 215 . ATOM C CA LYS B 215 . 19.360 129.659 67.410 1.00 32.45 . 1 3907 215 . ATOM C C LYS B 215 . 20.466 130.151 68.342 1.00 34.63 . 1 3908 215 . ATOM O O LYS B 215 . 20.347 131.197 68.972 1.00 38.03 . 1 3909 215 . ATOM C CB LYS B 215 . 18.422 128.695 68.155 1.00 28.79 . 1 3910 215 . ATOM C CG LYS B 215 . 17.637 129.357 69.274 1.00 30.47 . 1 3911 215 . ATOM C CD LYS B 215 . 16.992 128.364 70.203 1.00 38.03 . 1 3912 215 . ATOM C CE LYS B 215 . 15.614 127.938 69.708 1.00 52.44 . 1 3913 215 . ATOM N NZ LYS B 215 . 14.547 128.965 69.940 1.00 54.68 . 1 3914 216 . ATOM N N GLU B 216 . 21.577 129.433 68.358 1.00 37.88 . 1 3915 216 . ATOM C CA GLU B 216 . 22.690 129.790 69.219 1.00 39.04 . 1 3916 216 . ATOM C C GLU B 216 . 23.532 130.957 68.718 1.00 35.65 . 1 3917 216 . ATOM O O GLU B 216 . 24.363 131.475 69.458 1.00 39.90 . 1 3918 216 . ATOM C CB GLU B 216 . 23.595 128.576 69.399 1.00 43.65 . 1 3919 216 . ATOM C CG GLU B 216 . 24.605 128.709 70.517 1.00 52.68 . 1 3920 216 . ATOM C CD GLU B 216 . 25.716 127.677 70.427 1.00 63.75 . 1 3921 216 . ATOM O OE1 GLU B 216 . 25.455 126.542 69.951 1.00 67.26 . 1 3922 216 . ATOM O OE2 GLU B 216 . 26.859 128.008 70.831 1.00 72.21 . 1 3923 217 . ATOM N N ARG B 217 . 23.304 131.415 67.496 1.00 29.35 . 1 3924 217 . ATOM C CA ARG B 217 . 24.151 132.478 66.992 1.00 20.92 . 1 3925 217 . ATOM C C ARG B 217 . 23.554 133.511 66.023 1.00 19.14 . 1 3926 217 . ATOM O O ARG B 217 . 24.272 134.285 65.390 1.00 20.01 . 1 3927 217 . ATOM C CB ARG B 217 . 25.411 131.827 66.423 1.00 14.61 . 1 3928 217 . ATOM C CG ARG B 217 . 25.200 131.022 65.172 1.00 19.01 . 1 3929 217 . ATOM C CD ARG B 217 . 26.353 130.081 64.977 1.00 23.38 . 1 3930 217 . ATOM N NE ARG B 217 . 26.253 128.999 65.939 1.00 35.48 . 1 3931 217 . ATOM C CZ ARG B 217 . 27.158 128.039 66.087 1.00 39.61 . 1 3932 217 . ATOM N NH1 ARG B 217 . 28.247 128.037 65.329 1.00 39.84 . 1 3933 217 . ATOM N NH2 ARG B 217 . 26.957 127.064 66.972 1.00 39.45 . 1 3934 218 . ATOM N N THR B 218 . 22.233 133.570 65.957 1.00 22.59 . 1 3935 218 . ATOM C CA THR B 218 . 21.565 134.524 65.070 1.00 22.47 . 1 3936 218 . ATOM C C THR B 218 . 20.456 135.253 65.840 1.00 23.00 . 1 3937 218 . ATOM O O THR B 218 . 20.084 134.849 66.948 1.00 26.34 . 1 3938 218 . ATOM C CB THR B 218 . 20.936 133.814 63.848 1.00 21.31 . 1 3939 218 . ATOM O OG1 THR B 218 . 19.888 132.948 64.298 1.00 18.09 . 1 3940 218 . ATOM C CG2 THR B 218 . 21.994 133.008 63.065 1.00 12.30 . 1 3941 219 . ATOM N N ASP B 219 . 19.960 136.348 65.275 1.00 21.46 . 1 3942 219 . ATOM C CA ASP B 219 . 18.890 137.109 65.913 1.00 20.75 . 1 3943 219 . ATOM C C ASP B 219 . 17.637 137.139 65.022 1.00 20.61 . 1 3944 219 . ATOM O O ASP B 219 . 16.651 137.813 65.309 1.00 20.62 . 1 3945 219 . ATOM C CB ASP B 219 . 19.364 138.519 66.320 1.00 18.31 . 1 3946 219 . ATOM C CG ASP B 219 . 19.828 139.352 65.150 1.00 24.97 . 1 3947 219 . ATOM O OD1 ASP B 219 . 20.309 138.781 64.156 1.00 20.96 . 1 3948 219 . ATOM O OD2 ASP B 219 . 19.710 140.593 65.237 1.00 31.56 . 1 3949 220 . ATOM N N GLY B 220 . 17.691 136.352 63.956 1.00 22.65 . 1 3950 220 . ATOM C CA GLY B 220 . 16.580 136.227 63.033 1.00 22.51 . 1 3951 220 . ATOM C C GLY B 220 . 16.987 135.159 62.036 1.00 20.64 . 1 3952 220 . ATOM O O GLY B 220 . 18.180 134.986 61.802 1.00 17.80 . 1 3953 221 . ATOM N N VAL B 221 . 16.028 134.399 61.512 1.00 18.91 . 1 3954 221 . ATOM C CA VAL B 221 . 16.329 133.361 60.532 1.00 14.58 . 1 3955 221 . ATOM C C VAL B 221 . 15.348 133.435 59.375 1.00 16.84 . 1 3956 221 . ATOM O O VAL B 221 . 14.127 133.469 59.568 1.00 18.17 . 1 3957 221 . ATOM C CB VAL B 221 . 16.317 131.930 61.150 1.00 14.51 . 1 3958 221 . ATOM C CG1 VAL B 221 . 16.454 130.862 60.073 1.00 9.33 . 1 3959 221 . ATOM C CG2 VAL B 221 . 17.474 131.768 62.128 1.00 13.21 . 1 3960 222 . ATOM N N HIS B 222 . 15.908 133.551 58.176 1.00 14.41 . 1 3961 222 . ATOM C CA HIS B 222 . 15.129 133.618 56.958 1.00 16.61 . 1 3962 222 . ATOM C C HIS B 222 . 15.060 132.226 56.323 1.00 18.02 . 1 3963 222 . ATOM O O HIS B 222 . 16.086 131.548 56.164 1.00 22.08 . 1 3964 222 . ATOM C CB HIS B 222 . 15.763 134.629 55.986 1.00 14.27 . 1 3965 222 . ATOM C CG HIS B 222 . 15.231 134.543 54.583 1.00 14.03 . 1 3966 222 . ATOM N ND1 HIS B 222 . 13.984 135.010 54.227 1.00 12.67 . 1 3967 222 . ATOM C CD2 HIS B 222 . 15.759 133.994 53.460 1.00 7.39 . 1 3968 222 . ATOM C CE1 HIS B 222 . 13.762 134.750 52.951 1.00 10.60 . 1 3969 222 . ATOM N NE2 HIS B 222 . 14.824 134.132 52.465 1.00 11.90 . 1 3970 223 . ATOM N N LEU B 223 . 13.849 131.780 56.003 1.00 18.23 . 1 3971 223 . ATOM C CA LEU B 223 . 13.678 130.483 55.362 1.00 15.91 . 1 3972 223 . ATOM C C LEU B 223 . 13.562 130.686 53.865 1.00 16.80 . 1 3973 223 . ATOM O O LEU B 223 . 12.619 131.332 53.394 1.00 13.26 . 1 3974 223 . ATOM C CB LEU B 223 . 12.416 129.764 55.852 1.00 12.86 . 1 3975 223 . ATOM C CG LEU B 223 . 12.101 128.442 55.110 1.00 15.63 . 1 3976 223 . ATOM C CD1 LEU B 223 . 13.178 127.378 55.381 1.00 7.59 . 1 3977 223 . ATOM C CD2 LEU B 223 . 10.721 127.908 55.486 1.00 9.53 . 1 3978 224 . ATOM N N SER B 224 . 14.526 130.143 53.127 1.00 13.42 . 1 3979 224 . ATOM C CA SER B 224 . 14.489 130.250 51.691 1.00 11.96 . 1 3980 224 . ATOM C C SER B 224 . 14.188 128.868 51.202 1.00 16.66 . 1 3981 224 . ATOM O O SER B 224 . 15.102 128.054 51.047 1.00 17.99 . 1 3982 224 . ATOM C CB SER B 224 . 15.820 130.724 51.130 1.00 13.09 . 1 3983 224 . ATOM O OG SER B 224 . 15.652 131.141 49.790 1.00 8.78 . 1 3984 225 . ATOM N N LEU B 225 . 12.896 128.587 51.008 1.00 14.85 . 1 3985 225 . ATOM C CA LEU B 225 . 12.473 127.273 50.530 1.00 12.53 . 1 3986 225 . ATOM C C LEU B 225 . 12.218 127.144 49.019 1.00 12.51 . 1 3987 225 . ATOM O O LEU B 225 . 11.309 127.754 48.462 1.00 12.65 . 1 3988 225 . ATOM C CB LEU B 225 . 11.268 126.773 51.320 1.00 10.32 . 1 3989 225 . ATOM C CG LEU B 225 . 10.998 125.267 51.183 1.00 9.46 . 1 3990 225 . ATOM C CD1 LEU B 225 . 10.428 124.670 52.471 1.00 1.46 . 1 3991 225 . ATOM C CD2 LEU B 225 . 10.083 125.033 50.010 1.00 12.82 . 1 3992 226 . ATOM N N ASP B 226 . 13.065 126.348 48.374 1.00 12.78 . 1 3993 226 . ATOM C CA ASP B 226 . 12.981 126.062 46.945 1.00 10.97 . 1 3994 226 . ATOM C C ASP B 226 . 12.228 124.741 46.831 1.00 11.10 . 1 3995 226 . ATOM O O ASP B 226 . 12.701 123.715 47.300 1.00 5.51 . 1 3996 226 . ATOM C CB ASP B 226 . 14.401 125.887 46.384 1.00 14.72 . 1 3997 226 . ATOM C CG ASP B 226 . 14.432 125.570 44.902 1.00 11.50 . 1 3998 226 . ATOM O OD1 ASP B 226 . 13.403 125.187 44.316 1.00 13.03 . 1 3999 226 . ATOM O OD2 ASP B 226 . 15.512 125.713 44.312 1.00 15.38 . 1 4000 227 . ATOM N N LEU B 227 . 11.074 124.768 46.181 1.00 11.99 . 1 4001 227 . ATOM C CA LEU B 227 . 10.272 123.571 46.019 1.00 17.21 . 1 4002 227 . ATOM C C LEU B 227 . 11.003 122.390 45.392 1.00 19.93 . 1 4003 227 . ATOM O O LEU B 227 . 10.605 121.256 45.629 1.00 23.34 . 1 4004 227 . ATOM C CB LEU B 227 . 8.990 123.881 45.241 1.00 19.62 . 1 4005 227 . ATOM C CG LEU B 227 . 7.756 124.340 46.040 1.00 24.32 . 1 4006 227 . ATOM C CD1 LEU B 227 . 7.387 123.256 47.032 1.00 28.92 . 1 4007 227 . ATOM C CD2 LEU B 227 . 7.979 125.662 46.764 1.00 14.76 . 1 4008 228 . ATOM N N ASP B 228 . 12.066 122.639 44.615 1.00 21.35 . 1 4009 228 . ATOM C CA ASP B 228 . 12.815 121.539 43.990 1.00 19.36 . 1 4010 228 . ATOM C C ASP B 228 . 13.652 120.764 45.000 1.00 18.20 . 1 4011 228 . ATOM O O ASP B 228 . 14.373 119.834 44.644 1.00 21.32 . 1 4012 228 . ATOM C CB ASP B 228 . 13.630 121.963 42.736 1.00 16.96 . 1 4013 228 . ATOM C CG ASP B 228 . 14.912 122.772 43.051 1.00 19.16 . 1 4014 228 . ATOM O OD1 ASP B 228 . 15.528 122.598 44.114 1.00 23.22 . 1 4015 228 . ATOM O OD2 ASP B 228 . 15.332 123.570 42.182 1.00 11.59 . 1 4016 229 . ATOM N N GLY B 229 . 13.556 121.182 46.259 1.00 11.96 . 1 4017 229 . ATOM C CA GLY B 229 . 14.244 120.506 47.339 1.00 12.01 . 1 4018 229 . ATOM C C GLY B 229 . 13.455 119.235 47.619 1.00 14.11 . 1 4019 229 . ATOM O O GLY B 229 . 13.968 118.304 48.255 1.00 14.75 . 1 4020 230 . ATOM N N LEU B 230 . 12.180 119.222 47.218 1.00 11.24 . 1 4021 230 . ATOM C CA LEU B 230 . 11.351 118.020 47.369 1.00 19.20 . 1 4022 230 . ATOM C C LEU B 230 . 11.580 117.169 46.137 1.00 21.69 . 1 4023 230 . ATOM O O LEU B 230 . 12.010 117.680 45.100 1.00 28.80 . 1 4024 230 . ATOM C CB LEU B 230 . 9.850 118.327 47.477 1.00 13.83 . 1 4025 230 . ATOM C CG LEU B 230 . 9.344 118.756 48.857 1.00 15.52 . 1 4026 230 . ATOM C CD1 LEU B 230 . 9.640 120.252 49.050 1.00 13.16 . 1 4027 230 . ATOM C CD2 LEU B 230 . 7.853 118.462 48.988 1.00 5.96 . 1 4028 231 . ATOM N N ASP B 231 . 11.307 115.875 46.250 1.00 19.91 . 1 4029 231 . ATOM C CA ASP B 231 . 11.467 114.973 45.128 1.00 16.52 . 1 4030 231 . ATOM C C ASP B 231 . 10.502 115.351 44.017 1.00 14.84 . 1 4031 231 . ATOM O O ASP B 231 . 9.379 115.788 44.284 1.00 15.87 . 1 4032 231 . ATOM C CB ASP B 231 . 11.170 113.551 45.558 1.00 18.62 . 1 4033 231 . ATOM C CG ASP B 231 . 11.540 112.561 44.510 1.00 23.36 . 1 4034 231 . ATOM O OD1 ASP B 231 . 12.755 112.281 44.372 1.00 25.43 . 1 4035 231 . ATOM O OD2 ASP B 231 . 10.624 112.103 43.794 1.00 18.17 . 1 4036 232 . ATOM N N PRO B 232 . 10.932 115.207 42.754 1.00 13.31 . 1 4037 232 . ATOM C CA PRO B 232 . 10.101 115.526 41.583 1.00 11.68 . 1 4038 232 . ATOM C C PRO B 232 . 8.739 114.795 41.548 1.00 11.02 . 1 4039 232 . ATOM O O PRO B 232 . 7.824 115.182 40.831 1.00 4.62 . 1 4040 232 . ATOM C CB PRO B 232 . 10.996 115.103 40.425 1.00 12.60 . 1 4041 232 . ATOM C CG PRO B 232 . 12.351 115.440 40.919 1.00 10.93 . 1 4042 232 . ATOM C CD PRO B 232 . 12.303 114.872 42.334 1.00 9.26 . 1 4043 233 . ATOM N N SER B 233 . 8.620 113.711 42.305 1.00 10.36 . 1 4044 233 . ATOM C CA SER B 233 . 7.364 112.985 42.367 1.00 7.32 . 1 4045 233 . ATOM C C SER B 233 . 6.394 113.726 43.281 1.00 10.51 . 1 4046 233 . ATOM O O SER B 233 . 5.181 113.624 43.118 1.00 15.30 . 1 4047 233 . ATOM C CB SER B 233 . 7.594 111.583 42.903 1.00 5.50 . 1 4048 233 . ATOM O OG SER B 233 . 8.044 111.624 44.244 1.00 20.54 . 1 4049 234 . ATOM N N ASP B 234 . 6.948 114.434 44.262 1.00 10.42 . 1 4050 234 . ATOM C CA ASP B 234 . 6.169 115.209 45.209 1.00 13.51 . 1 4051 234 . ATOM C C ASP B 234 . 5.942 116.634 44.696 1.00 17.32 . 1 4052 234 . ATOM O O ASP B 234 . 4.855 117.209 44.846 1.00 16.75 . 1 4053 234 . ATOM C CB ASP B 234 . 6.896 115.255 46.552 1.00 15.83 . 1 4054 234 . ATOM C CG ASP B 234 . 6.990 113.897 47.210 1.00 16.44 . 1 4055 234 . ATOM O OD1 ASP B 234 . 5.940 113.305 47.512 1.00 19.01 . 1 4056 234 . ATOM O OD2 ASP B 234 . 8.114 113.418 47.430 1.00 25.95 . 1 4057 235 . ATOM N N ALA B 235 . 6.976 117.192 44.075 1.00 18.60 . 1 4058 235 . ATOM C CA ALA B 235 . 6.919 118.552 43.534 1.00 18.74 . 1 4059 235 . ATOM C C ALA B 235 . 7.385 118.525 42.084 1.00 19.38 . 1 4060 235 . ATOM O O ALA B 235 . 8.514 118.929 41.766 1.00 16.98 . 1 4061 235 . ATOM C CB ALA B 235 . 7.799 119.491 44.359 1.00 13.11 . 1 4062 236 . ATOM N N PRO B 236 . 6.504 118.058 41.175 1.00 16.69 . 1 4063 236 . ATOM C CA PRO B 236 . 6.832 117.974 39.751 1.00 11.77 . 1 4064 236 . ATOM C C PRO B 236 . 7.016 119.294 38.998 1.00 9.86 . 1 4065 236 . ATOM O O PRO B 236 . 7.856 119.383 38.113 1.00 10.91 . 1 4066 236 . ATOM C CB PRO B 236 . 5.691 117.100 39.193 1.00 7.36 . 1 4067 236 . ATOM C CG PRO B 236 . 4.578 117.402 40.073 1.00 12.81 . 1 4068 236 . ATOM C CD PRO B 236 . 5.192 117.444 41.442 1.00 11.58 . 1 4069 237 . ATOM N N GLY B 237 . 6.260 120.320 39.362 1.00 11.97 . 1 4070 237 . ATOM C CA GLY B 237 . 6.355 121.603 38.670 1.00 11.47 . 1 4071 237 . ATOM C C GLY B 237 . 7.500 122.521 39.036 1.00 17.39 . 1 4072 237 . ATOM O O GLY B 237 . 7.290 123.583 39.639 1.00 18.72 . 1 4073 238 . ATOM N N VAL B 238 . 8.712 122.109 38.668 1.00 12.89 . 1 4074 238 . ATOM C CA VAL B 238 . 9.921 122.879 38.933 1.00 8.80 . 1 4075 238 . ATOM C C VAL B 238 . 10.777 122.803 37.679 1.00 9.30 . 1 4076 238 . ATOM O O VAL B 238 . 10.767 121.798 36.967 1.00 9.11 . 1 4077 238 . ATOM C CB VAL B 238 . 10.713 122.370 40.189 1.00 11.65 . 1 4078 238 . ATOM C CG1 VAL B 238 . 9.807 122.370 41.428 1.00 6.94 . 1 4079 238 . ATOM C CG2 VAL B 238 . 11.313 120.983 39.957 1.00 12.26 . 1 4080 239 . ATOM N N GLY B 239 . 11.499 123.882 37.409 1.00 10.13 . 1 4081 239 . ATOM C CA GLY B 239 . 12.315 123.961 36.222 1.00 11.82 . 1 4082 239 . ATOM C C GLY B 239 . 13.551 123.104 36.218 1.00 18.73 . 1 4083 239 . ATOM O O GLY B 239 . 13.900 122.547 35.180 1.00 26.08 . 1 4084 240 . ATOM N N THR B 240 . 14.232 123.008 37.355 1.00 17.68 . 1 4085 240 . ATOM C CA THR B 240 . 15.447 122.208 37.427 1.00 16.92 . 1 4086 240 . ATOM C C THR B 240 . 15.336 121.128 38.508 1.00 14.38 . 1 4087 240 . ATOM O O THR B 240 . 15.982 121.198 39.558 1.00 15.05 . 1 4088 240 . ATOM C CB THR B 240 . 16.687 123.110 37.661 1.00 20.67 . 1 4089 240 . ATOM O OG1 THR B 240 . 16.520 123.822 38.883 1.00 28.24 . 1 4090 240 . ATOM C CG2 THR B 240 . 16.813 124.153 36.551 1.00 29.33 . 1 4091 241 . ATOM N N PRO B 241 . 14.525 120.089 38.244 1.00 12.84 . 1 4092 241 . ATOM C CA PRO B 241 . 14.293 118.975 39.155 1.00 12.72 . 1 4093 241 . ATOM C C PRO B 241 . 15.502 118.091 39.256 1.00 15.57 . 1 4094 241 . ATOM O O PRO B 241 . 16.292 118.021 38.326 1.00 25.55 . 1 4095 241 . ATOM C CB PRO B 241 . 13.176 118.231 38.466 1.00 7.59 . 1 4096 241 . ATOM C CG PRO B 241 . 13.524 118.384 37.067 1.00 1.19 . 1 4097 241 . ATOM C CD PRO B 241 . 13.818 119.845 36.979 1.00 9.16 . 1 4098 242 . ATOM N N VAL B 242 . 15.628 117.392 40.375 1.00 12.29 . 1 4099 242 . ATOM C CA VAL B 242 . 16.749 116.485 40.603 1.00 10.04 . 1 4100 242 . ATOM C C VAL B 242 . 16.135 115.342 41.411 1.00 11.69 . 1 4101 242 . ATOM O O VAL B 242 . 15.533 115.589 42.447 1.00 18.71 . 1 4102 242 . ATOM C CB VAL B 242 . 17.890 117.173 41.452 1.00 11.93 . 1 4103 242 . ATOM C CG1 VAL B 242 . 19.094 116.266 41.571 1.00 10.41 . 1 4104 242 . ATOM C CG2 VAL B 242 . 18.317 118.511 40.860 1.00 1.19 . 1 4105 243 . ATOM N N ILE B 243 . 16.232 114.108 40.923 1.00 11.52 . 1 4106 243 . ATOM C CA ILE B 243 . 15.658 112.957 41.640 1.00 12.12 . 1 4107 243 . ATOM C C ILE B 243 . 16.314 112.604 42.983 1.00 12.66 . 1 4108 243 . ATOM O O ILE B 243 . 17.432 113.021 43.277 1.00 18.85 . 1 4109 243 . ATOM C CB ILE B 243 . 15.653 111.698 40.777 1.00 9.72 . 1 4110 243 . ATOM C CG1 ILE B 243 . 17.084 111.344 40.388 1.00 11.00 . 1 4111 243 . ATOM C CG2 ILE B 243 . 14.776 111.925 39.569 1.00 16.83 . 1 4112 243 . ATOM C CD1 ILE B 243 . 17.232 110.016 39.811 1.00 11.23 . 1 4113 244 . ATOM N N GLY B 244 . 15.600 111.821 43.787 1.00 13.69 . 1 4114 244 . ATOM C CA GLY B 244 . 16.094 111.426 45.092 1.00 13.47 . 1 4115 244 . ATOM C C GLY B 244 . 16.058 112.588 46.069 1.00 16.98 . 1 4116 244 . ATOM O O GLY B 244 . 17.066 112.876 46.739 1.00 18.08 . 1 4117 245 . ATOM N N GLY B 245 . 14.902 113.258 46.130 1.00 14.89 . 1 4118 245 . ATOM C CA GLY B 245 . 14.723 114.394 47.023 1.00 13.05 . 1 4119 245 . ATOM C C GLY B 245 . 13.931 114.143 48.295 1.00 12.55 . 1 4120 245 . ATOM O O GLY B 245 . 13.517 113.013 48.593 1.00 10.39 . 1 4121 246 . ATOM N N LEU B 246 . 13.716 115.219 49.046 1.00 13.82 . 1 4122 246 . ATOM C CA LEU B 246 . 12.974 115.157 50.302 1.00 11.90 . 1 4123 246 . ATOM C C LEU B 246 . 11.517 114.809 50.028 1.00 11.27 . 1 4124 246 . ATOM O O LEU B 246 . 10.970 115.176 48.986 1.00 15.91 . 1 4125 246 . ATOM C CB LEU B 246 . 13.066 116.503 51.014 1.00 4.58 . 1 4126 246 . ATOM C CG LEU B 246 . 14.512 116.885 51.302 1.00 6.81 . 1 4127 246 . ATOM C CD1 LEU B 246 . 14.607 118.314 51.756 1.00 7.36 . 1 4128 246 . ATOM C CD2 LEU B 246 . 15.111 115.938 52.313 1.00 1.19 . 1 4129 247 . ATOM N N THR B 247 . 10.886 114.086 50.944 1.00 8.05 . 1 4130 247 . ATOM C CA THR B 247 . 9.483 113.724 50.762 1.00 8.31 . 1 4131 247 . ATOM C C THR B 247 . 8.544 114.825 51.267 1.00 9.66 . 1 4132 247 . ATOM O O THR B 247 . 8.976 115.819 51.865 1.00 8.32 . 1 4133 247 . ATOM C CB THR B 247 . 9.126 112.450 51.519 1.00 6.39 . 1 4134 247 . ATOM O OG1 THR B 247 . 9.171 112.721 52.923 1.00 17.12 . 1 4135 247 . ATOM C CG2 THR B 247 . 10.108 111.317 51.209 1.00 1.62 . 1 4136 248 . ATOM N N TYR B 248 . 7.259 114.637 50.984 1.00 12.62 . 1 4137 248 . ATOM C CA TYR B 248 . 6.189 115.536 51.399 1.00 8.85 . 1 4138 248 . ATOM C C TYR B 248 . 6.187 115.574 52.926 1.00 8.57 . 1 4139 248 . ATOM O O TYR B 248 . 6.229 116.634 53.531 1.00 16.32 . 1 4140 248 . ATOM C CB TYR B 248 . 4.869 114.975 50.873 1.00 4.95 . 1 4141 248 . ATOM C CG TYR B 248 . 3.651 115.781 51.207 1.00 7.79 . 1 4142 248 . ATOM C CD1 TYR B 248 . 3.464 117.039 50.657 1.00 4.83 . 1 4143 248 . ATOM C CD2 TYR B 248 . 2.682 115.280 52.080 1.00 6.59 . 1 4144 248 . ATOM C CE1 TYR B 248 . 2.341 117.791 50.959 1.00 16.55 . 1 4145 248 . ATOM C CE2 TYR B 248 . 1.557 116.019 52.397 1.00 13.06 . 1 4146 248 . ATOM C CZ TYR B 248 . 1.387 117.282 51.834 1.00 17.84 . 1 4147 248 . ATOM O OH TYR B 248 . 0.284 118.053 52.160 1.00 24.09 . 1 4148 249 . ATOM N N ARG B 249 . 6.227 114.400 53.537 1.00 13.80 . 1 4149 249 . ATOM C CA ARG B 249 . 6.234 114.278 54.992 1.00 16.69 . 1 4150 249 . ATOM C C ARG B 249 . 7.466 114.903 55.656 1.00 15.11 . 1 4151 249 . ATOM O O ARG B 249 . 7.344 115.577 56.678 1.00 15.25 . 1 4152 249 . ATOM C CB ARG B 249 . 6.072 112.804 55.401 1.00 10.08 . 1 4153 249 . ATOM C CG ARG B 249 . 4.626 112.352 55.488 1.00 3.72 . 1 4154 249 . ATOM C CD ARG B 249 . 4.473 110.838 55.538 1.00 6.74 . 1 4155 249 . ATOM N NE ARG B 249 . 5.266 110.233 56.596 1.00 1.43 . 1 4156 249 . ATOM C CZ ARG B 249 . 5.169 108.968 56.987 1.00 10.27 . 1 4157 249 . ATOM N NH1 ARG B 249 . 4.305 108.149 56.409 1.00 11.66 . 1 4158 249 . ATOM N NH2 ARG B 249 . 5.919 108.531 57.989 1.00 5.92 . 1 4159 250 . ATOM N N GLU B 250 . 8.644 114.672 55.087 1.00 15.55 . 1 4160 250 . ATOM C CA GLU B 250 . 9.879 115.246 55.632 1.00 17.62 . 1 4161 250 . ATOM C C GLU B 250 . 9.780 116.774 55.615 1.00 20.95 . 1 4162 250 . ATOM O O GLU B 250 . 10.231 117.444 56.544 1.00 22.60 . 1 4163 250 . ATOM C CB GLU B 250 . 11.091 114.823 54.804 1.00 13.66 . 1 4164 250 . ATOM C CG GLU B 250 . 11.567 113.439 55.104 1.00 18.25 . 1 4165 250 . ATOM C CD GLU B 250 . 12.680 112.969 54.185 1.00 18.44 . 1 4166 250 . ATOM O OE1 GLU B 250 . 12.688 113.352 53.003 1.00 18.73 . 1 4167 250 . ATOM O OE2 GLU B 250 . 13.539 112.185 54.644 1.00 19.96 . 1 4168 251 . ATOM N N SER B 251 . 9.188 117.320 54.555 1.00 12.63 . 1 4169 251 . ATOM C CA SER B 251 . 9.036 118.751 54.448 1.00 11.73 . 1 4170 251 . ATOM C C SER B 251 . 8.051 119.291 55.489 1.00 15.76 . 1 4171 251 . ATOM O O SER B 251 . 8.254 120.378 56.030 1.00 12.51 . 1 4172 251 . ATOM C CB SER B 251 . 8.596 119.139 53.033 1.00 15.36 . 1 4173 251 . ATOM O OG SER B 251 . 9.578 118.802 52.068 1.00 16.86 . 1 4174 252 . ATOM N N HIS B 252 . 6.979 118.546 55.758 1.00 17.11 . 1 4175 252 . ATOM C CA HIS B 252 . 6.000 118.987 56.746 1.00 14.79 . 1 4176 252 . ATOM C C HIS B 252 . 6.579 118.932 58.141 1.00 15.85 . 1 4177 252 . ATOM O O HIS B 252 . 6.375 119.841 58.934 1.00 18.77 . 1 4178 252 . ATOM C CB HIS B 252 . 4.724 118.180 56.657 1.00 13.07 . 1 4179 252 . ATOM C CG HIS B 252 . 3.758 118.706 55.646 1.00 7.82 . 1 4180 252 . ATOM N ND1 HIS B 252 . 3.016 119.848 55.855 1.00 2.90 . 1 4181 252 . ATOM C CD2 HIS B 252 . 3.417 118.258 54.415 1.00 5.50 . 1 4182 252 . ATOM C CE1 HIS B 252 . 2.260 120.083 54.796 1.00 3.44 . 1 4183 252 . ATOM N NE2 HIS B 252 . 2.485 119.133 53.908 1.00 5.81 . 1 4184 253 . ATOM N N LEU B 253 . 7.346 117.891 58.419 1.00 10.13 . 1 4185 253 . ATOM C CA LEU B 253 . 8.006 117.760 59.710 1.00 10.69 . 1 4186 253 . ATOM C C LEU B 253 . 8.954 118.939 59.915 1.00 10.19 . 1 4187 253 . ATOM O O LEU B 253 . 8.972 119.535 60.984 1.00 11.43 . 1 4188 253 . ATOM C CB LEU B 253 . 8.823 116.459 59.775 1.00 10.68 . 1 4189 253 . ATOM C CG LEU B 253 . 9.584 116.282 61.084 1.00 9.30 . 1 4190 253 . ATOM C CD1 LEU B 253 . 8.611 115.969 62.211 1.00 11.69 . 1 4191 253 . ATOM C CD2 LEU B 253 . 10.611 115.206 60.941 1.00 1.19 . 1 4192 254 . ATOM N N ALA B 254 . 9.747 119.257 58.885 1.00 13.57 . 1 4193 254 . ATOM C CA ALA B 254 . 10.715 120.367 58.929 1.00 12.12 . 1 4194 254 . ATOM C C ALA B 254 . 10.020 121.673 59.276 1.00 15.15 . 1 4195 254 . ATOM O O ALA B 254 . 10.429 122.376 60.209 1.00 9.30 . 1 4196 254 . ATOM C CB ALA B 254 . 11.433 120.497 57.608 1.00 15.35 . 1 4197 255 . ATOM N N MET B 255 . 8.946 121.965 58.533 1.00 17.79 . 1 4198 255 . ATOM C CA MET B 255 . 8.136 123.156 58.745 1.00 12.10 . 1 4199 255 . ATOM C C MET B 255 . 7.517 123.133 60.138 1.00 14.17 . 1 4200 255 . ATOM O O MET B 255 . 7.507 124.145 60.828 1.00 20.92 . 1 4201 255 . ATOM C CB MET B 255 . 7.039 123.260 57.689 1.00 4.69 . 1 4202 255 . ATOM C CG MET B 255 . 7.557 123.444 56.277 1.00 12.95 . 1 4203 255 . ATOM S SD MET B 255 . 8.705 124.824 56.069 1.00 9.39 . 1 4204 255 . ATOM C CE MET B 255 . 10.234 123.930 55.981 1.00 7.61 . 1 4205 256 . ATOM N N GLU B 256 . 7.027 121.972 60.557 1.00 16.01 . 1 4206 256 . ATOM C CA GLU B 256 . 6.419 121.825 61.875 1.00 12.95 . 1 4207 256 . ATOM C C GLU B 256 . 7.413 122.068 62.997 1.00 19.11 . 1 4208 256 . ATOM O O GLU B 256 . 7.076 122.713 63.994 1.00 27.96 . 1 4209 256 . ATOM C CB GLU B 256 . 5.796 120.442 62.025 1.00 4.48 . 1 4210 256 . ATOM C CG GLU B 256 . 4.613 120.236 61.099 1.00 9.22 . 1 4211 256 . ATOM C CD GLU B 256 . 4.015 118.827 61.125 1.00 12.55 . 1 4212 256 . ATOM O OE1 GLU B 256 . 4.754 117.822 61.304 1.00 5.63 . 1 4213 256 . ATOM O OE2 GLU B 256 . 2.780 118.741 60.924 1.00 18.18 . 1 4214 257 . ATOM N N MET B 257 . 8.640 121.587 62.827 1.00 16.55 . 1 4215 257 . ATOM C CA MET B 257 . 9.653 121.766 63.845 1.00 16.14 . 1 4216 257 . ATOM C C MET B 257 . 10.171 123.195 63.892 1.00 21.60 . 1 4217 257 . ATOM O O MET B 257 . 10.649 123.650 64.939 1.00 26.37 . 1 4218 257 . ATOM C CB MET B 257 . 10.791 120.790 63.636 1.00 14.59 . 1 4219 257 . ATOM C CG MET B 257 . 10.418 119.388 63.987 1.00 13.76 . 1 4220 257 . ATOM S SD MET B 257 . 11.725 118.259 63.602 1.00 21.72 . 1 4221 257 . ATOM C CE MET B 257 . 12.780 118.402 65.066 1.00 16.90 . 1 4222 258 . ATOM N N LEU B 258 . 10.110 123.892 62.758 1.00 18.86 . 1 4223 258 . ATOM C CA LEU B 258 . 10.554 125.284 62.703 1.00 16.56 . 1 4224 258 . ATOM C C LEU B 258 . 9.522 126.157 63.403 1.00 14.28 . 1 4225 258 . ATOM O O LEU B 258 . 9.868 127.064 64.148 1.00 18.05 . 1 4226 258 . ATOM C CB LEU B 258 . 10.743 125.764 61.254 1.00 18.18 . 1 4227 258 . ATOM C CG LEU B 258 . 11.955 125.263 60.457 1.00 15.00 . 1 4228 258 . ATOM C CD1 LEU B 258 . 11.918 125.910 59.079 1.00 13.50 . 1 4229 258 . ATOM C CD2 LEU B 258 . 13.267 125.576 61.160 1.00 7.70 . 1 4230 259 . ATOM N N ALA B 259 . 8.248 125.875 63.143 1.00 13.36 . 1 4231 259 . ATOM C CA ALA B 259 . 7.132 126.601 63.758 1.00 12.41 . 1 4232 259 . ATOM C C ALA B 259 . 7.314 126.507 65.266 1.00 10.28 . 1 4233 259 . ATOM O O ALA B 259 . 7.338 127.497 65.977 1.00 13.96 . 1 4234 259 . ATOM C CB ALA B 259 . 5.784 125.968 63.340 1.00 4.03 . 1 4235 260 . ATOM N N GLU B 260 . 7.558 125.291 65.716 1.00 8.73 . 1 4236 260 . ATOM C CA GLU B 260 . 7.758 125.003 67.114 1.00 11.46 . 1 4237 260 . ATOM C C GLU B 260 . 8.899 125.830 67.721 1.00 14.84 . 1 4238 260 . ATOM O O GLU B 260 . 8.737 126.448 68.768 1.00 19.03 . 1 4239 260 . ATOM C CB GLU B 260 . 8.042 123.510 67.225 1.00 11.51 . 1 4240 260 . ATOM C CG GLU B 260 . 8.371 123.010 68.596 1.00 19.11 . 1 4241 260 . ATOM C CD GLU B 260 . 8.786 121.555 68.567 1.00 26.65 . 1 4242 260 . ATOM O OE1 GLU B 260 . 9.846 121.275 67.966 1.00 20.59 . 1 4243 260 . ATOM O OE2 GLU B 260 . 8.051 120.701 69.126 1.00 31.95 . 1 4244 261 . ATOM N N ALA B 261 . 10.029 125.875 67.025 1.00 13.61 . 1 4245 261 . ATOM C CA ALA B 261 . 11.192 126.602 67.495 1.00 14.17 . 1 4246 261 . ATOM C C ALA B 261 . 10.983 128.103 67.521 1.00 20.75 . 1 4247 261 . ATOM O O ALA B 261 . 11.716 128.825 68.210 1.00 27.46 . 1 4248 261 . ATOM C CB ALA B 261 . 12.397 126.262 66.647 1.00 15.86 . 1 4249 262 . ATOM N N GLN B 262 . 10.021 128.574 66.732 1.00 19.83 . 1 4250 262 . ATOM C CA GLN B 262 . 9.716 129.994 66.661 1.00 20.36 . 1 4251 262 . ATOM C C GLN B 262 . 10.933 130.822 66.322 1.00 20.02 . 1 4252 262 . ATOM O O GLN B 262 . 11.175 131.837 66.970 1.00 25.13 . 1 4253 262 . ATOM C CB GLN B 262 . 9.144 130.470 67.991 1.00 20.65 . 1 4254 262 . ATOM C CG GLN B 262 . 7.775 129.895 68.289 1.00 28.34 . 1 4255 262 . ATOM C CD GLN B 262 . 7.203 130.357 69.628 1.00 34.84 . 1 4256 262 . ATOM O OE1 GLN B 262 . 7.376 129.690 70.648 1.00 37.43 . 1 4257 262 . ATOM N NE2 GLN B 262 . 6.500 131.494 69.624 1.00 41.84 . 1 4258 263 . ATOM N N ILE B 263 . 11.712 130.372 65.335 1.00 18.25 . 1 4259 263 . ATOM C CA ILE B 263 . 12.920 131.094 64.918 1.00 15.15 . 1 4260 263 . ATOM C C ILE B 263 . 12.827 131.802 63.558 1.00 13.31 . 1 4261 263 . ATOM O O ILE B 263 . 13.608 132.716 63.294 1.00 15.04 . 1 4262 263 . ATOM C CB ILE B 263 . 14.168 130.170 64.880 1.00 14.82 . 1 4263 263 . ATOM C CG1 ILE B 263 . 13.948 129.016 63.898 1.00 17.18 . 1 4264 263 . ATOM C CG2 ILE B 263 . 14.523 129.688 66.279 1.00 13.78 . 1 4265 263 . ATOM C CD1 ILE B 263 . 15.171 128.150 63.705 1.00 19.34 . 1 4266 264 . ATOM N N ILE B 264 . 11.883 131.382 62.710 1.00 12.90 . 1 4267 264 . ATOM C CA ILE B 264 . 11.727 131.941 61.365 1.00 15.25 . 1 4268 264 . ATOM C C ILE B 264 . 11.097 133.316 61.358 1.00 22.10 . 1 4269 264 . ATOM O O ILE B 264 . 9.908 133.455 61.647 1.00 21.70 . 1 4270 264 . ATOM C CB ILE B 264 . 10.902 131.011 60.462 1.00 17.75 . 1 4271 264 . ATOM C CG1 ILE B 264 . 11.545 129.625 60.416 1.00 10.25 . 1 4272 264 . ATOM C CG2 ILE B 264 . 10.777 131.606 59.069 1.00 14.61 . 1 4273 264 . ATOM C CD1 ILE B 264 . 13.001 129.655 60.035 1.00 1.19 . 1 4274 265 . ATOM N N THR B 265 . 11.887 134.316 60.961 1.00 22.26 . 1 4275 265 . ATOM C CA THR B 265 . 11.434 135.700 60.930 1.00 17.86 . 1 4276 265 . ATOM C C THR B 265 . 11.004 136.228 59.552 1.00 20.94 . 1 4277 265 . ATOM O O THR B 265 . 10.395 137.296 59.450 1.00 24.45 . 1 4278 265 . ATOM C CB THR B 265 . 12.491 136.619 61.602 1.00 15.77 . 1 4279 265 . ATOM O OG1 THR B 265 . 13.793 136.332 61.080 1.00 16.89 . 1 4280 265 . ATOM C CG2 THR B 265 . 12.526 136.362 63.075 1.00 4.86 . 1 4281 266 . ATOM N N SER B 266 . 11.315 135.475 58.502 1.00 22.49 . 1 4282 266 . ATOM C CA SER B 266 . 10.936 135.829 57.129 1.00 19.66 . 1 4283 266 . ATOM C C SER B 266 . 11.051 134.576 56.282 1.00 21.86 . 1 4284 266 . ATOM O O SER B 266 . 11.762 133.633 56.647 1.00 24.44 . 1 4285 266 . ATOM C CB SER B 266 . 11.839 136.912 56.555 1.00 18.45 . 1 4286 266 . ATOM O OG SER B 266 . 13.171 136.449 56.440 1.00 26.38 . 1 4287 267 . ATOM N N ALA B 267 . 10.355 134.561 55.151 1.00 21.65 . 1 4288 267 . ATOM C CA ALA B 267 . 10.385 133.393 54.274 1.00 19.30 . 1 4289 267 . ATOM C C ALA B 267 . 9.997 133.651 52.821 1.00 16.39 . 1 4290 267 . ATOM O O ALA B 267 . 9.359 134.646 52.487 1.00 11.76 . 1 4291 267 . ATOM C CB ALA B 267 . 9.502 132.285 54.850 1.00 21.39 . 1 4292 268 . ATOM N N GLU B 268 . 10.402 132.725 51.961 1.00 13.71 . 1 4293 268 . ATOM C CA GLU B 268 . 10.086 132.794 50.551 1.00 13.13 . 1 4294 268 . ATOM C C GLU B 268 . 10.012 131.387 50.011 1.00 15.13 . 1 4295 268 . ATOM O O GLU B 268 . 10.789 130.514 50.404 1.00 20.95 . 1 4296 268 . ATOM C CB GLU B 268 . 11.119 133.612 49.784 1.00 15.22 . 1 4297 268 . ATOM C CG GLU B 268 . 12.504 133.016 49.726 1.00 13.40 . 1 4298 268 . ATOM C CD GLU B 268 . 13.553 134.030 49.294 1.00 16.96 . 1 4299 268 . ATOM O OE1 GLU B 268 . 13.195 134.995 48.585 1.00 18.80 . 1 4300 268 . ATOM O OE2 GLU B 268 . 14.736 133.866 49.658 1.00 13.14 . 1 4301 269 . ATOM N N PHE B 269 . 8.992 131.151 49.199 1.00 15.32 . 1 4302 269 . ATOM C CA PHE B 269 . 8.772 129.863 48.577 1.00 9.19 . 1 4303 269 . ATOM C C PHE B 269 . 8.965 130.098 47.106 1.00 8.92 . 1 4304 269 . ATOM O O PHE B 269 . 8.222 130.847 46.494 1.00 18.32 . 1 4305 269 . ATOM C CB PHE B 269 . 7.381 129.370 48.925 1.00 11.33 . 1 4306 269 . ATOM C CG PHE B 269 . 7.285 128.869 50.330 1.00 11.84 . 1 4307 269 . ATOM C CD1 PHE B 269 . 7.322 129.762 51.400 1.00 11.47 . 1 4308 269 . ATOM C CD2 PHE B 269 . 7.270 127.495 50.598 1.00 6.51 . 1 4309 269 . ATOM C CE1 PHE B 269 . 7.357 129.297 52.730 1.00 14.10 . 1 4310 269 . ATOM C CE2 PHE B 269 . 7.301 127.009 51.925 1.00 6.02 . 1 4311 269 . ATOM C CZ PHE B 269 . 7.348 127.909 52.991 1.00 7.76 . 1 4312 270 . ATOM N N VAL B 270 . 10.013 129.502 46.555 1.00 8.87 . 1 4313 270 . ATOM C CA VAL B 270 . 10.363 129.709 45.152 1.00 14.33 . 1 4314 270 . ATOM C C VAL B 270 . 10.320 128.498 44.207 1.00 16.10 . 1 4315 270 . ATOM O O VAL B 270 . 10.102 127.355 44.623 1.00 13.93 . 1 4316 270 . ATOM C CB VAL B 270 . 11.800 130.311 45.051 1.00 11.02 . 1 4317 270 . ATOM C CG1 VAL B 270 . 11.901 131.629 45.808 1.00 5.31 . 1 4318 270 . ATOM C CG2 VAL B 270 . 12.820 129.320 45.581 1.00 6.71 . 1 4319 271 . ATOM N N GLU B 271 . 10.538 128.799 42.927 1.00 16.46 . 1 4320 271 . ATOM C CA GLU B 271 . 10.614 127.819 41.848 1.00 19.09 . 1 4321 271 . ATOM C C GLU B 271 . 9.356 127.066 41.431 1.00 16.10 . 1 4322 271 . ATOM O O GLU B 271 . 9.439 126.064 40.711 1.00 18.02 . 1 4323 271 . ATOM C CB GLU B 271 . 11.777 126.844 42.112 1.00 15.09 . 1 4324 271 . ATOM C CG GLU B 271 . 13.149 127.519 42.114 1.00 8.72 . 1 4325 271 . ATOM C CD GLU B 271 . 13.667 127.785 40.705 1.00 14.75 . 1 4326 271 . ATOM O OE1 GLU B 271 . 13.361 126.983 39.797 1.00 15.75 . 1 4327 271 . ATOM O OE2 GLU B 271 . 14.395 128.777 40.496 1.00 6.69 . 1 4328 272 . ATOM N N VAL B 272 . 8.198 127.542 41.867 1.00 11.55 . 1 4329 272 . ATOM C CA VAL B 272 . 6.931 126.914 41.487 1.00 13.34 . 1 4330 272 . ATOM C C VAL B 272 . 6.608 127.310 40.018 1.00 16.43 . 1 4331 272 . ATOM O O VAL B 272 . 6.460 128.489 39.686 1.00 19.16 . 1 4332 272 . ATOM C CB VAL B 272 . 5.756 127.358 42.448 1.00 9.55 . 1 4333 272 . ATOM C CG1 VAL B 272 . 4.408 126.787 41.995 1.00 4.08 . 1 4334 272 . ATOM C CG2 VAL B 272 . 6.042 126.926 43.850 1.00 7.60 . 1 4335 273 . ATOM N N ASN B 273 . 6.523 126.324 39.137 1.00 14.82 . 1 4336 273 . ATOM C CA ASN B 273 . 6.231 126.591 37.737 1.00 17.59 . 1 4337 273 . ATOM C C ASN B 273 . 5.029 125.752 37.327 1.00 21.04 . 1 4338 273 . ATOM O O ASN B 273 . 5.146 124.536 37.109 1.00 20.19 . 1 4339 273 . ATOM C CB ASN B 273 . 7.444 126.253 36.869 1.00 22.70 . 1 4340 273 . ATOM C CG ASN B 273 . 7.230 126.587 35.403 1.00 21.83 . 1 4341 273 . ATOM O OD1 ASN B 273 . 6.104 126.819 34.966 1.00 23.60 . 1 4342 273 . ATOM N ND2 ASN B 273 . 8.313 126.602 34.636 1.00 12.82 . 1 4343 274 . ATOM N N PRO B 274 . 3.852 126.402 37.206 1.00 24.15 . 1 4344 274 . ATOM C CA PRO B 274 . 2.561 125.803 36.833 1.00 18.77 . 1 4345 274 . ATOM C C PRO B 274 . 2.593 125.123 35.476 1.00 17.57 . 1 4346 274 . ATOM O O PRO B 274 . 1.905 124.141 35.235 1.00 26.75 . 1 4347 274 . ATOM C CB PRO B 274 . 1.635 127.011 36.786 1.00 14.33 . 1 4348 274 . ATOM C CG PRO B 274 . 2.270 127.986 37.711 1.00 15.48 . 1 4349 274 . ATOM C CD PRO B 274 . 3.709 127.856 37.381 1.00 22.27 . 1 4350 275 . ATOM N N ILE B 275 . 3.416 125.658 34.594 1.00 20.52 . 1 4351 275 . ATOM C CA ILE B 275 . 3.537 125.144 33.239 1.00 20.96 . 1 4352 275 . ATOM C C ILE B 275 . 4.287 123.825 33.084 1.00 16.16 . 1 4353 275 . ATOM O O ILE B 275 . 4.199 123.199 32.039 1.00 18.75 . 1 4354 275 . ATOM C CB ILE B 275 . 4.046 126.287 32.301 1.00 19.38 . 1 4355 275 . ATOM C CG1 ILE B 275 . 2.862 127.198 31.988 1.00 17.07 . 1 4356 275 . ATOM C CG2 ILE B 275 . 4.662 125.774 31.027 1.00 12.46 . 1 4357 275 . ATOM C CD1 ILE B 275 . 3.242 128.407 31.256 1.00 26.80 . 1 4358 276 . ATOM N N LEU B 276 . 4.933 123.370 34.157 1.00 14.54 . 1 4359 276 . ATOM C CA LEU B 276 . 5.685 122.108 34.169 1.00 12.13 . 1 4360 276 . ATOM C C LEU B 276 . 5.165 121.135 35.224 1.00 14.25 . 1 4361 276 . ATOM O O LEU B 276 . 5.733 120.054 35.414 1.00 17.70 . 1 4362 276 . ATOM C CB LEU B 276 . 7.160 122.375 34.457 1.00 9.44 . 1 4363 276 . ATOM C CG LEU B 276 . 7.947 123.263 33.475 1.00 13.45 . 1 4364 276 . ATOM C CD1 LEU B 276 . 9.375 123.468 33.977 1.00 11.01 . 1 4365 276 . ATOM C CD2 LEU B 276 . 7.979 122.638 32.091 1.00 8.39 . 1 4366 277 . ATOM N N ASP B 277 . 4.059 121.525 35.859 1.00 12.35 . 1 4367 277 . ATOM C CA ASP B 277 . 3.414 120.793 36.949 1.00 8.88 . 1 4368 277 . ATOM C C ASP B 277 . 2.290 119.849 36.515 1.00 10.59 . 1 4369 277 . ATOM O O ASP B 277 . 1.967 119.746 35.340 1.00 16.02 . 1 4370 277 . ATOM C CB ASP B 277 . 2.845 121.843 37.909 1.00 6.86 . 1 4371 277 . ATOM C CG ASP B 277 . 2.771 121.376 39.354 1.00 12.06 . 1 4372 277 . ATOM O OD1 ASP B 277 . 3.156 120.233 39.671 1.00 5.04 . 1 4373 277 . ATOM O OD2 ASP B 277 . 2.351 122.201 40.193 1.00 21.54 . 1 4374 278 . ATOM N N GLU B 278 . 1.698 119.162 37.489 1.00 12.64 . 1 4375 278 . ATOM C CA GLU B 278 . 0.585 118.256 37.261 1.00 15.87 . 1 4376 278 . ATOM C C GLU B 278 . -0.600 118.798 38.057 1.00 16.04 . 1 4377 278 . ATOM O O GLU B 278 . -0.740 118.519 39.251 1.00 19.10 . 1 4378 278 . ATOM C CB GLU B 278 . 0.919 116.862 37.781 1.00 24.36 . 1 4379 278 . ATOM C CG GLU B 278 . 2.114 116.212 37.154 1.00 33.19 . 1 4380 278 . ATOM C CD GLU B 278 . 2.587 114.995 37.945 1.00 47.99 . 1 4381 278 . ATOM O OE1 GLU B 278 . 2.197 114.856 39.138 1.00 52.85 . 1 4382 278 . ATOM O OE2 GLU B 278 . 3.363 114.179 37.379 1.00 50.92 . 1 4383 279 . ATOM N N ARG B 279 . -1.422 119.611 37.411 1.00 15.00 . 1 4384 279 . ATOM C CA ARG B 279 . -2.602 120.193 38.048 1.00 17.23 . 1 4385 279 . ATOM C C ARG B 279 . -2.354 120.999 39.330 1.00 19.90 . 1 4386 279 . ATOM O O ARG B 279 . -3.023 120.782 40.352 1.00 18.96 . 1 4387 279 . ATOM C CB ARG B 279 . -3.633 119.106 38.306 1.00 17.22 . 1 4388 279 . ATOM C CG ARG B 279 . -4.066 118.401 37.059 1.00 23.46 . 1 4389 279 . ATOM C CD ARG B 279 . -4.884 117.170 37.384 1.00 32.71 . 1 4390 279 . ATOM N NE ARG B 279 . -5.522 116.660 36.169 1.00 46.21 . 1 4391 279 . ATOM C CZ ARG B 279 . -4.911 115.924 35.241 1.00 48.72 . 1 4392 279 . ATOM N NH1 ARG B 279 . -3.628 115.592 35.387 1.00 53.75 . 1 4393 279 . ATOM N NH2 ARG B 279 . -5.577 115.542 34.153 1.00 45.91 . 1 4394 280 . ATOM N N ASN B 280 . -1.393 121.928 39.266 1.00 23.37 . 1 4395 280 . ATOM C CA ASN B 280 . -1.053 122.812 40.394 1.00 15.32 . 1 4396 280 . ATOM C C ASN B 280 . -0.578 122.070 41.653 1.00 12.19 . 1 4397 280 . ATOM O O ASN B 280 . -0.556 122.637 42.742 1.00 11.73 . 1 4398 280 . ATOM C CB ASN B 280 . -2.262 123.703 40.718 1.00 15.41 . 1 4399 280 . ATOM C CG ASN B 280 . -1.878 125.099 41.203 1.00 16.99 . 1 4400 280 . ATOM O OD1 ASN B 280 . -2.551 125.676 42.069 1.00 19.46 . 1 4401 280 . ATOM N ND2 ASN B 280 . -0.838 125.671 40.609 1.00 16.99 . 1 4402 281 . ATOM N N LYS B 281 . -0.149 120.825 41.492 1.00 9.70 . 1 4403 281 . ATOM C CA LYS B 281 . 0.316 120.028 42.622 1.00 15.44 . 1 4404 281 . ATOM C C LYS B 281 . 1.375 120.722 43.464 1.00 17.86 . 1 4405 281 . ATOM O O LYS B 281 . 1.278 120.764 44.687 1.00 23.10 . 1 4406 281 . ATOM C CB LYS B 281 . 0.862 118.687 42.127 1.00 16.88 . 1 4407 281 . ATOM C CG LYS B 281 . 1.273 117.750 43.230 1.00 14.68 . 1 4408 281 . ATOM C CD LYS B 281 . 1.698 116.403 42.662 1.00 21.53 . 1 4409 281 . ATOM C CE LYS B 281 . 2.076 115.418 43.782 1.00 17.19 . 1 4410 281 . ATOM N NZ LYS B 281 . 2.379 114.024 43.280 1.00 21.76 . 1 4411 282 . ATOM N N THR B 282 . 2.391 121.249 42.798 1.00 16.45 . 1 4412 282 . ATOM C CA THR B 282 . 3.497 121.916 43.460 1.00 17.90 . 1 4413 282 . ATOM C C THR B 282 . 3.120 123.186 44.236 1.00 15.25 . 1 4414 282 . ATOM O O THR B 282 . 3.618 123.418 45.326 1.00 15.83 . 1 4415 282 . ATOM C CB THR B 282 . 4.614 122.170 42.441 1.00 16.57 . 1 4416 282 . ATOM O OG1 THR B 282 . 4.849 120.955 41.725 1.00 15.72 . 1 4417 282 . ATOM C CG2 THR B 282 . 5.895 122.554 43.134 1.00 17.69 . 1 4418 283 . ATOM N N ALA B 283 . 2.253 124.016 43.673 1.00 19.18 . 1 4419 283 . ATOM C CA ALA B 283 . 1.816 125.232 44.355 1.00 15.49 . 1 4420 283 . ATOM C C ALA B 283 . 1.092 124.786 45.604 1.00 15.24 . 1 4421 283 . ATOM O O ALA B 283 . 1.224 125.397 46.671 1.00 14.00 . 1 4422 283 . ATOM C CB ALA B 283 . 0.868 126.028 43.477 1.00 19.06 . 1 4423 284 . ATOM N N SER B 284 . 0.321 123.713 45.454 1.00 8.69 . 1 4424 284 . ATOM C CA SER B 284 . -0.424 123.136 46.556 1.00 10.53 . 1 4425 284 . ATOM C C SER B 284 . 0.503 122.694 47.706 1.00 10.74 . 1 4426 284 . ATOM O O SER B 284 . 0.266 123.043 48.862 1.00 15.39 . 1 4427 284 . ATOM C CB SER B 284 . -1.267 121.967 46.050 1.00 11.86 . 1 4428 284 . ATOM O OG SER B 284 . -2.210 122.441 45.111 1.00 17.73 . 1 4429 285 . ATOM N N VAL B 285 . 1.555 121.941 47.393 1.00 6.60 . 1 4430 285 . ATOM C CA VAL B 285 . 2.507 121.503 48.411 1.00 9.15 . 1 4431 285 . ATOM C C VAL B 285 . 3.078 122.740 49.140 1.00 12.28 . 1 4432 285 . ATOM O O VAL B 285 . 3.195 122.760 50.359 1.00 12.97 . 1 4433 285 . ATOM C CB VAL B 285 . 3.666 120.725 47.764 1.00 7.38 . 1 4434 285 . ATOM C CG1 VAL B 285 . 4.589 120.172 48.809 1.00 12.82 . 1 4435 285 . ATOM C CG2 VAL B 285 . 3.141 119.633 46.914 1.00 11.17 . 1 4436 286 . ATOM N N ALA B 286 . 3.423 123.767 48.372 1.00 13.40 . 1 4437 286 . ATOM C CA ALA B 286 . 3.956 125.012 48.905 1.00 15.67 . 1 4438 286 . ATOM C C ALA B 286 . 2.998 125.626 49.926 1.00 10.89 . 1 4439 286 . ATOM O O ALA B 286 . 3.382 125.964 51.036 1.00 11.41 . 1 4440 286 . ATOM C CB ALA B 286 . 4.203 126.009 47.747 1.00 13.65 . 1 4441 287 . ATOM N N VAL B 287 . 1.737 125.741 49.543 1.00 13.07 . 1 4442 287 . ATOM C CA VAL B 287 . 0.716 126.316 50.416 1.00 14.51 . 1 4443 287 . ATOM C C VAL B 287 . 0.587 125.532 51.702 1.00 14.42 . 1 4444 287 . ATOM O O VAL B 287 . 0.540 126.117 52.786 1.00 19.34 . 1 4445 287 . ATOM C CB VAL B 287 . -0.651 126.380 49.705 1.00 10.12 . 1 4446 287 . ATOM C CG1 VAL B 287 . -1.740 126.762 50.691 1.00 1.19 . 1 4447 287 . ATOM C CG2 VAL B 287 . -0.579 127.382 48.541 1.00 5.78 . 1 4448 288 . ATOM N N ALA B 288 . 0.545 124.208 51.566 1.00 12.24 . 1 4449 288 . ATOM C CA ALA B 288 . 0.448 123.296 52.697 1.00 8.81 . 1 4450 288 . ATOM C C ALA B 288 . 1.639 123.479 53.623 1.00 17.78 . 1 4451 288 . ATOM O O ALA B 288 . 1.471 123.575 54.840 1.00 24.51 . 1 4452 288 . ATOM C CB ALA B 288 . 0.407 121.889 52.213 1.00 1.19 . 1 4453 289 . ATOM N N LEU B 289 . 2.837 123.532 53.035 1.00 20.21 . 1 4454 289 . ATOM C CA LEU B 289 . 4.077 123.700 53.785 1.00 19.52 . 1 4455 289 . ATOM C C LEU B 289 . 4.081 125.031 54.502 1.00 19.39 . 1 4456 289 . ATOM O O LEU B 289 . 4.626 125.141 55.590 1.00 26.25 . 1 4457 289 . ATOM C CB LEU B 289 . 5.288 123.599 52.862 1.00 17.91 . 1 4458 289 . ATOM C CG LEU B 289 . 5.609 122.202 52.319 1.00 19.14 . 1 4459 289 . ATOM C CD1 LEU B 289 . 6.815 122.288 51.404 1.00 13.72 . 1 4460 289 . ATOM C CD2 LEU B 289 . 5.885 121.231 53.457 1.00 12.94 . 1 4461 290 . ATOM N N MET B 290 . 3.467 126.038 53.892 1.00 14.77 . 1 4462 290 . ATOM C CA MET B 290 . 3.383 127.347 54.510 1.00 12.06 . 1 4463 290 . ATOM C C MET B 290 . 2.453 127.263 55.733 1.00 13.58 . 1 4464 290 . ATOM O O MET B 290 . 2.719 127.887 56.766 1.00 14.60 . 1 4465 290 . ATOM C CB MET B 290 . 2.861 128.380 53.509 1.00 14.65 . 1 4466 290 . ATOM C CG MET B 290 . 3.902 128.948 52.578 1.00 16.87 . 1 4467 290 . ATOM S SD MET B 290 . 3.180 130.137 51.427 1.00 21.01 . 1 4468 290 . ATOM C CE MET B 290 . 3.399 129.274 49.900 1.00 16.55 . 1 4469 291 . ATOM N N GLY B 291 . 1.364 126.498 55.608 1.00 9.44 . 1 4470 291 . ATOM C CA GLY B 291 . 0.428 126.331 56.707 1.00 5.41 . 1 4471 291 . ATOM C C GLY B 291 . 1.123 125.800 57.944 1.00 8.88 . 1 4472 291 . ATOM O O GLY B 291 . 0.949 126.325 59.044 1.00 24.16 . 1 4473 292 . ATOM N N SER B 292 . 1.953 124.783 57.756 1.00 7.37 . 1 4474 292 . ATOM C CA SER B 292 . 2.711 124.174 58.841 1.00 10.62 . 1 4475 292 . ATOM C C SER B 292 . 3.687 125.171 59.431 1.00 15.40 . 1 4476 292 . ATOM O O SER B 292 . 3.717 125.340 60.652 1.00 25.09 . 1 4477 292 . ATOM C CB SER B 292 . 3.485 122.947 58.342 1.00 19.31 . 1 4478 292 . ATOM O OG SER B 292 . 2.626 121.885 57.952 1.00 27.35 . 1 4479 293 . ATOM N N LEU B 293 . 4.488 125.811 58.567 1.00 11.93 . 1 4480 293 . ATOM C CA LEU B 293 . 5.478 126.819 58.972 1.00 13.62 . 1 4481 293 . ATOM C C LEU B 293 . 4.822 127.838 59.877 1.00 17.01 . 1 4482 293 . ATOM O O LEU B 293 . 5.367 128.214 60.909 1.00 18.99 . 1 4483 293 . ATOM C CB LEU B 293 . 6.033 127.557 57.756 1.00 12.21 . 1 4484 293 . ATOM C CG LEU B 293 . 7.018 128.701 58.039 1.00 17.69 . 1 4485 293 . ATOM C CD1 LEU B 293 . 8.290 128.148 58.674 1.00 20.03 . 1 4486 293 . ATOM C CD2 LEU B 293 . 7.376 129.454 56.770 1.00 14.97 . 1 4487 294 . ATOM N N PHE B 294 . 3.627 128.264 59.491 1.00 18.45 . 1 4488 294 . ATOM C CA PHE B 294 . 2.902 129.235 60.273 1.00 20.83 . 1 4489 294 . ATOM C C PHE B 294 . 2.072 128.656 61.416 1.00 25.06 . 1 4490 294 . ATOM O O PHE B 294 . 1.092 129.269 61.865 1.00 24.19 . 1 4491 294 . ATOM C CB PHE B 294 . 2.122 130.164 59.356 1.00 15.34 . 1 4492 294 . ATOM C CG PHE B 294 . 3.019 131.048 58.532 1.00 16.79 . 1 4493 294 . ATOM C CD1 PHE B 294 . 3.825 132.006 59.146 1.00 16.29 . 1 4494 294 . ATOM C CD2 PHE B 294 . 3.120 130.878 57.154 1.00 15.76 . 1 4495 294 . ATOM C CE1 PHE B 294 . 4.713 132.769 58.402 1.00 13.38 . 1 4496 294 . ATOM C CE2 PHE B 294 . 4.010 131.641 56.393 1.00 14.81 . 1 4497 294 . ATOM C CZ PHE B 294 . 4.804 132.582 57.018 1.00 19.54 . 1 4498 295 . ATOM N N GLY B 295 . 2.483 127.470 61.877 1.00 21.47 . 1 4499 295 . ATOM C CA GLY B 295 . 1.837 126.832 63.009 1.00 20.78 . 1 4500 295 . ATOM C C GLY B 295 . 0.651 125.905 62.879 1.00 19.43 . 1 4501 295 . ATOM O O GLY B 295 . 0.087 125.532 63.901 1.00 25.25 . 1 4502 296 . ATOM N N GLU B 296 . 0.252 125.550 61.665 1.00 15.90 . 1 4503 296 . ATOM C CA GLU B 296 . -0.872 124.632 61.473 1.00 16.60 . 1 4504 296 . ATOM C C GLU B 296 . -0.474 123.298 62.082 1.00 16.56 . 1 4505 296 . ATOM O O GLU B 296 . 0.653 122.847 61.888 1.00 17.22 . 1 4506 296 . ATOM C CB GLU B 296 . -1.119 124.453 59.984 1.00 24.50 . 1 4507 296 . ATOM C CG GLU B 296 . -2.446 123.901 59.593 1.00 30.04 . 1 4508 296 . ATOM C CD GLU B 296 . -2.739 124.193 58.140 1.00 37.57 . 1 4509 296 . ATOM O OE1 GLU B 296 . -2.105 123.552 57.279 1.00 44.61 . 1 4510 296 . ATOM O OE2 GLU B 296 . -3.568 125.086 57.852 1.00 43.83 . 1 4511 297 . ATOM N N LYS B 297 . -1.378 122.685 62.848 1.00 21.28 . 1 4512 297 . ATOM C CA LYS B 297 . -1.102 121.392 63.500 1.00 12.43 . 1 4513 297 . ATOM C C LYS B 297 . -2.188 120.347 63.319 1.00 17.87 . 1 4514 297 . ATOM O O LYS B 297 . -3.370 120.678 63.197 1.00 19.05 . 1 4515 297 . ATOM C CB LYS B 297 . -0.848 121.602 64.972 1.00 1.19 . 1 4516 297 . ATOM C CG LYS B 297 . 0.357 122.482 65.216 1.00 10.33 . 1 4517 297 . ATOM C CD LYS B 297 . 0.602 122.757 66.703 1.00 18.71 . 1 4518 297 . ATOM C CE LYS B 297 . 0.948 121.477 67.450 1.00 25.88 . 1 4519 297 . ATOM N NZ LYS B 297 . 1.059 121.688 68.932 1.00 36.27 . 1 4520 298 . ATOM N N LEU B 298 . -1.771 119.081 63.317 1.00 24.57 . 1 4521 298 . ATOM C CA LEU B 298 . -2.687 117.959 63.115 1.00 23.50 . 1 4522 298 . ATOM C C LEU B 298 . -3.603 117.747 64.306 1.00 28.43 . 1 4523 298 . ATOM O O LEU B 298 . -4.768 117.342 64.146 1.00 26.56 . 1 4524 298 . ATOM C CB LEU B 298 . -1.894 116.685 62.797 1.00 18.77 . 1 4525 298 . ATOM C CG LEU B 298 . -0.957 116.815 61.590 1.00 11.59 . 1 4526 298 . ATOM C CD1 LEU B 298 . -0.201 115.532 61.372 1.00 16.93 . 1 4527 298 . ATOM C CD2 LEU B 298 . -1.742 117.156 60.359 1.00 5.67 . 1 4528 299 . ATOM N N MET B 299 . -3.065 118.061 65.487 1.00 32.50 . 1 4529 299 . ATOM C CA MET B 299 . -3.786 117.942 66.752 1.00 39.19 . 1 4530 299 . ATOM C C MET B 299 . -3.868 119.296 67.487 1.00 39.97 . 1 4531 299 . ATOM O O MET B 299 . -4.821 119.488 68.278 1.00 40.63 . 1 4532 299 . ATOM C CB MET B 299 . -3.135 116.852 67.623 1.00 39.65 . 1 4533 299 . ATOM C CG MET B 299 . -3.637 116.755 69.085 1.00 50.68 . 1 4534 299 . ATOM S SD MET B 299 . -5.429 117.106 69.480 1.00 52.61 . 1 4535 299 . ATOM C CE MET B 299 . -5.421 116.696 71.175 1.00 46.72 . 1 4536 299 . ATOM O OXT MET B 299 . -3.021 120.177 67.224 1.00 45.16 . 1 4537 #299 . TER # . . MET B 299 . . . . . . . 1 4538 2 . ATOM N N LYS C 2 . -4.794 80.717 68.698 1.00 29.53 . 1 4539 2 . ATOM C CA LYS C 2 . -6.278 80.799 68.867 1.00 28.13 . 1 4540 2 . ATOM C C LYS C 2 . -6.991 80.849 67.499 1.00 29.80 . 1 4541 2 . ATOM O O LYS C 2 . -6.612 81.614 66.598 1.00 29.68 . 1 4542 2 . ATOM C CB LYS C 2 . -6.653 82.008 69.735 1.00 20.48 . 1 4543 2 . ATOM C CG LYS C 2 . -8.137 82.129 70.027 1.00 23.97 . 1 4544 2 . ATOM C CD LYS C 2 . -8.427 83.064 71.198 1.00 27.85 . 1 4545 2 . ATOM C CE LYS C 2 . -8.004 82.443 72.526 1.00 39.10 . 1 4546 2 . ATOM N NZ LYS C 2 . -8.414 83.234 73.747 1.00 40.55 . 1 4547 3 . ATOM N N PRO C 3 . -8.032 80.017 67.328 1.00 24.85 . 1 4548 3 . ATOM C CA PRO C 3 . -8.791 79.962 66.080 1.00 23.37 . 1 4549 3 . ATOM C C PRO C 3 . -9.367 81.325 65.761 1.00 21.09 . 1 4550 3 . ATOM O O PRO C 3 . -9.595 82.126 66.661 1.00 24.84 . 1 4551 3 . ATOM C CB PRO C 3 . -9.892 78.957 66.409 1.00 20.46 . 1 4552 3 . ATOM C CG PRO C 3 . -9.259 78.089 67.419 1.00 7.16 . 1 4553 3 . ATOM C CD PRO C 3 . -8.601 79.087 68.312 1.00 19.22 . 1 4554 4 . ATOM N N ILE C 4 . -9.570 81.598 64.480 1.00 17.61 . 1 4555 4 . ATOM C CA ILE C 4 . -10.110 82.880 64.060 1.00 12.22 . 1 4556 4 . ATOM C C ILE C 4 . -11.478 82.695 63.415 1.00 17.15 . 1 4557 4 . ATOM O O ILE C 4 . -11.758 81.660 62.786 1.00 12.85 . 1 4558 4 . ATOM C CB ILE C 4 . -9.187 83.600 63.032 1.00 11.29 . 1 4559 4 . ATOM C CG1 ILE C 4 . -7.771 83.799 63.588 1.00 11.02 . 1 4560 4 . ATOM C CG2 ILE C 4 . -9.760 84.978 62.666 1.00 11.36 . 1 4561 4 . ATOM C CD1 ILE C 4 . -6.780 84.383 62.575 1.00 13.86 . 1 4562 5 . ATOM N N SER C 5 . -12.319 83.713 63.594 1.00 16.70 . 1 4563 5 . ATOM C CA SER C 5 . -13.652 83.750 63.024 1.00 14.96 . 1 4564 5 . ATOM C C SER C 5 . -13.839 85.066 62.260 1.00 13.59 . 1 4565 5 . ATOM O O SER C 5 . -13.715 86.156 62.813 1.00 15.44 . 1 4566 5 . ATOM C CB SER C 5 . -14.709 83.614 64.110 1.00 13.02 . 1 4567 5 . ATOM O OG SER C 5 . -14.616 82.357 64.731 1.00 12.44 . 1 4568 6 . ATOM N N ILE C 6 . -14.078 84.948 60.965 1.00 12.63 . 1 4569 6 . ATOM C CA ILE C 6 . -14.282 86.100 60.118 1.00 16.87 . 1 4570 6 . ATOM C C ILE C 6 . -15.766 86.429 60.041 1.00 20.71 . 1 4571 6 . ATOM O O ILE C 6 . -16.619 85.532 59.901 1.00 14.91 . 1 4572 6 . ATOM C CB ILE C 6 . -13.704 85.857 58.695 1.00 18.96 . 1 4573 6 . ATOM C CG1 ILE C 6 . -12.182 85.767 58.778 1.00 13.46 . 1 4574 6 . ATOM C CG2 ILE C 6 . -14.156 86.956 57.712 1.00 9.25 . 1 4575 6 . ATOM C CD1 ILE C 6 . -11.535 85.410 57.483 1.00 18.50 . 1 4576 7 . ATOM N N ILE C 7 . -16.050 87.722 60.199 1.00 16.24 . 1 4577 7 . ATOM C CA ILE C 7 . -17.401 88.236 60.146 1.00 13.19 . 1 4578 7 . ATOM C C ILE C 7 . -17.336 89.444 59.241 1.00 14.01 . 1 4579 7 . ATOM O O ILE C 7 . -16.577 90.372 59.502 1.00 20.53 . 1 4580 7 . ATOM C CB ILE C 7 . -17.933 88.676 61.567 1.00 11.43 . 1 4581 7 . ATOM C CG1 ILE C 7 . -18.077 87.462 62.500 1.00 9.56 . 1 4582 7 . ATOM C CG2 ILE C 7 . -19.290 89.363 61.445 1.00 1.19 . 1 4583 7 . ATOM C CD1 ILE C 7 . -18.284 87.816 63.956 1.00 1.58 . 1 4584 8 . ATOM N N GLY C 8 . -18.067 89.389 58.133 1.00 13.69 . 1 4585 8 . ATOM C CA GLY C 8 . -18.116 90.508 57.220 1.00 12.65 . 1 4586 8 . ATOM C C GLY C 8 . -19.276 91.426 57.571 1.00 16.94 . 1 4587 8 . ATOM O O GLY C 8 . -20.357 90.963 57.920 1.00 22.43 . 1 4588 9 . ATOM N N VAL C 9 . -19.042 92.731 57.547 1.00 16.34 . 1 4589 9 . ATOM C CA VAL C 9 . -20.098 93.693 57.842 1.00 18.56 . 1 4590 9 . ATOM C C VAL C 9 . -20.190 94.646 56.639 1.00 17.84 . 1 4591 9 . ATOM O O VAL C 9 . -19.500 95.671 56.577 1.00 10.57 . 1 4592 9 . ATOM C CB VAL C 9 . -19.801 94.511 59.130 1.00 18.19 . 1 4593 9 . ATOM C CG1 VAL C 9 . -21.047 95.275 59.564 1.00 22.22 . 1 4594 9 . ATOM C CG2 VAL C 9 . -19.332 93.608 60.231 1.00 15.43 . 1 4595 10 . ATOM N N PRO C 10 . -20.999 94.280 55.638 1.00 16.73 . 1 4596 10 . ATOM C CA PRO C 10 . -21.186 95.084 54.423 1.00 17.20 . 1 4597 10 . ATOM C C PRO C 10 . -21.945 96.392 54.673 1.00 18.13 . 1 4598 10 . ATOM O O PRO C 10 . -23.016 96.621 54.119 1.00 16.43 . 1 4599 10 . ATOM C CB PRO C 10 . -21.922 94.118 53.498 1.00 14.29 . 1 4600 10 . ATOM C CG PRO C 10 . -22.663 93.237 54.460 1.00 12.09 . 1 4601 10 . ATOM C CD PRO C 10 . -21.688 92.981 55.536 1.00 13.31 . 1 4602 11 . ATOM N N MET C 11 . -21.288 97.295 55.398 1.00 23.30 . 1 4603 11 . ATOM C CA MET C 11 . -21.837 98.587 55.803 1.00 21.42 . 1 4604 11 . ATOM C C MET C 11 . -21.301 99.815 55.060 1.00 23.12 . 1 4605 11 . ATOM O O MET C 11 . -20.103 99.981 54.887 1.00 24.04 . 1 4606 11 . ATOM C CB MET C 11 . -21.545 98.755 57.301 1.00 25.90 . 1 4607 11 . ATOM C CG MET C 11 . -22.023 100.029 57.934 1.00 26.50 . 1 4608 11 . ATOM S SD MET C 11 . -23.745 100.001 58.313 1.00 31.60 . 1 4609 11 . ATOM C CE MET C 11 . -23.645 99.643 60.044 1.00 27.12 . 1 4610 12 . ATOM N N ASP C 12 . -22.201 100.684 54.623 1.00 26.85 . 1 4611 12 . ATOM C CA ASP C 12 . -21.785 101.936 53.991 1.00 26.60 . 1 4612 12 . ATOM C C ASP C 12 . -22.640 103.088 54.512 1.00 27.13 . 1 4613 12 . ATOM O O ASP C 12 . -22.431 104.234 54.146 1.00 30.12 . 1 4614 12 . ATOM C CB ASP C 12 . -21.777 101.876 52.449 1.00 27.47 . 1 4615 12 . ATOM C CG ASP C 12 . -23.168 101.707 51.818 1.00 28.24 . 1 4616 12 . ATOM O OD1 ASP C 12 . -24.205 101.754 52.506 1.00 30.41 . 1 4617 12 . ATOM O OD2 ASP C 12 . -23.215 101.514 50.587 1.00 34.24 . 1 4618 13 . ATOM N N LEU C 13 . -23.577 102.768 55.401 1.00 25.20 . 1 4619 13 . ATOM C CA LEU C 13 . -24.479 103.754 55.985 1.00 24.74 . 1 4620 13 . ATOM C C LEU C 13 . -23.801 104.684 56.982 1.00 25.56 . 1 4621 13 . ATOM O O LEU C 13 . -24.420 105.630 57.486 1.00 20.69 . 1 4622 13 . ATOM C CB LEU C 13 . -25.639 103.054 56.680 1.00 25.33 . 1 4623 13 . ATOM C CG LEU C 13 . -26.544 102.279 55.746 1.00 20.89 . 1 4624 13 . ATOM C CD1 LEU C 13 . -27.572 101.562 56.566 1.00 24.12 . 1 4625 13 . ATOM C CD2 LEU C 13 . -27.192 103.215 54.762 1.00 21.86 . 1 4626 14 . ATOM N N GLY C 14 . -22.557 104.373 57.331 1.00 23.48 . 1 4627 14 . ATOM C CA GLY C 14 . -21.842 105.227 58.260 1.00 22.20 . 1 4628 14 . ATOM C C GLY C 14 . -21.282 106.460 57.573 1.00 18.95 . 1 4629 14 . ATOM O O GLY C 14 . -20.788 107.362 58.242 1.00 20.73 . 1 4630 15 . ATOM N N GLN C 15 . -21.337 106.484 56.241 1.00 13.59 . 1 4631 15 . ATOM C CA GLN C 15 . -20.825 107.599 55.448 1.00 16.73 . 1 4632 15 . ATOM C C GLN C 15 . -21.591 107.721 54.126 1.00 21.00 . 1 4633 15 . ATOM O O GLN C 15 . -22.632 107.077 53.954 1.00 21.48 . 1 4634 15 . ATOM C CB GLN C 15 . -19.308 107.464 55.235 1.00 18.58 . 1 4635 15 . ATOM C CG GLN C 15 . -18.823 106.068 54.826 1.00 15.49 . 1 4636 15 . ATOM C CD GLN C 15 . -18.891 105.853 53.338 1.00 18.02 . 1 4637 15 . ATOM O OE1 GLN C 15 . -18.018 106.309 52.595 1.00 13.35 . 1 4638 15 . ATOM N NE2 GLN C 15 . -19.941 105.184 52.887 1.00 11.55 . 1 4639 16 . ATOM N N THR C 16 . -21.084 108.524 53.188 1.00 25.21 . 1 4640 16 . ATOM C CA THR C 16 . -21.798 108.733 51.914 1.00 22.74 . 1 4641 16 . ATOM C C THR C 16 . -21.271 108.113 50.616 1.00 23.43 . 1 4642 16 . ATOM O O THR C 16 . -21.971 108.114 49.611 1.00 25.76 . 1 4643 16 . ATOM C CB THR C 16 . -22.022 110.228 51.651 1.00 15.36 . 1 4644 16 . ATOM O OG1 THR C 16 . -20.762 110.902 51.642 1.00 23.69 . 1 4645 16 . ATOM C CG2 THR C 16 . -22.859 110.829 52.736 1.00 11.47 . 1 4646 17 . ATOM N N ARG C 17 . -20.043 107.622 50.612 1.00 22.00 . 1 4647 17 . ATOM C CA ARG C 17 . -19.507 107.017 49.406 1.00 24.01 . 1 4648 17 . ATOM C C ARG C 17 . -19.979 105.569 49.334 1.00 24.58 . 1 4649 17 . ATOM O O ARG C 17 . -19.672 104.783 50.214 1.00 25.33 . 1 4650 17 . ATOM C CB ARG C 17 . -17.985 107.069 49.445 1.00 22.87 . 1 4651 17 . ATOM C CG ARG C 17 . -17.474 108.441 49.789 1.00 20.58 . 1 4652 17 . ATOM C CD ARG C 17 . -17.370 109.305 48.571 1.00 15.70 . 1 4653 17 . ATOM N NE ARG C 17 . -15.963 109.548 48.242 1.00 25.97 . 1 4654 17 . ATOM C CZ ARG C 17 . -15.469 109.570 47.005 1.00 23.74 . 1 4655 17 . ATOM N NH1 ARG C 17 . -16.271 109.361 45.958 1.00 21.82 . 1 4656 17 . ATOM N NH2 ARG C 17 . -14.170 109.781 46.813 1.00 21.27 . 1 4657 18 . ATOM N N ARG C 18 . -20.750 105.221 48.310 1.00 25.58 . 1 4658 18 . ATOM C CA ARG C 18 . -21.225 103.850 48.177 1.00 27.20 . 1 4659 18 . ATOM C C ARG C 18 . -20.088 102.966 47.719 1.00 26.51 . 1 4660 18 . ATOM O O ARG C 18 . -19.099 103.449 47.177 1.00 30.05 . 1 4661 18 . ATOM C CB ARG C 18 . -22.399 103.762 47.203 1.00 35.23 . 1 4662 18 . ATOM C CG ARG C 18 . -23.662 104.496 47.695 1.00 45.10 . 1 4663 18 . ATOM C CD ARG C 18 . -24.167 103.956 49.047 1.00 49.89 . 1 4664 18 . ATOM N NE ARG C 18 . -24.784 104.987 49.900 1.00 57.40 . 1 4665 18 . ATOM C CZ ARG C 18 . -24.250 105.479 51.029 1.00 60.78 . 1 4666 18 . ATOM N NH1 ARG C 18 . -23.072 105.044 51.471 1.00 61.07 . 1 4667 18 . ATOM N NH2 ARG C 18 . -24.895 106.419 51.723 1.00 59.97 . 1 4668 19 . ATOM N N GLY C 19 . -20.195 101.677 48.009 1.00 26.96 . 1 4669 19 . ATOM C CA GLY C 19 . -19.150 100.750 47.610 1.00 25.75 . 1 4670 19 . ATOM C C GLY C 19 . -18.350 100.153 48.753 1.00 20.87 . 1 4671 19 . ATOM O O GLY C 19 . -17.829 99.040 48.626 1.00 16.17 . 1 4672 20 . ATOM N N VAL C 20 . -18.259 100.880 49.868 1.00 18.42 . 1 4673 20 . ATOM C CA VAL C 20 . -17.510 100.401 51.025 1.00 19.48 . 1 4674 20 . ATOM C C VAL C 20 . -18.148 99.146 51.624 1.00 20.00 . 1 4675 20 . ATOM O O VAL C 20 . -17.526 98.417 52.396 1.00 23.45 . 1 4676 20 . ATOM C CB VAL C 20 . -17.261 101.537 52.066 1.00 17.93 . 1 4677 20 . ATOM C CG1 VAL C 20 . -18.535 102.193 52.449 1.00 18.88 . 1 4678 20 . ATOM C CG2 VAL C 20 . -16.504 101.010 53.285 1.00 14.36 . 1 4679 21 . ATOM N N ASP C 21 . -19.362 98.854 51.172 1.00 19.44 . 1 4680 21 . ATOM C CA ASP C 21 . -20.093 97.677 51.613 1.00 19.36 . 1 4681 21 . ATOM C C ASP C 21 . -19.542 96.429 50.921 1.00 17.61 . 1 4682 21 . ATOM O O ASP C 21 . -19.817 95.299 51.351 1.00 16.94 . 1 4683 21 . ATOM C CB ASP C 21 . -21.582 97.842 51.316 1.00 15.47 . 1 4684 21 . ATOM C CG ASP C 21 . -21.851 98.093 49.857 1.00 20.57 . 1 4685 21 . ATOM O OD1 ASP C 21 . -21.434 99.160 49.353 1.00 17.68 . 1 4686 21 . ATOM O OD2 ASP C 21 . -22.485 97.223 49.218 1.00 23.24 . 1 4687 22 . ATOM N N MET C 22 . -18.771 96.647 49.850 1.00 18.12 . 1 4688 22 . ATOM C CA MET C 22 . -18.142 95.556 49.074 1.00 16.24 . 1 4689 22 . ATOM C C MET C 22 . -16.763 95.214 49.627 1.00 16.89 . 1 4690 22 . ATOM O O MET C 22 . -16.087 94.340 49.113 1.00 15.20 . 1 4691 22 . ATOM C CB MET C 22 . -17.999 95.933 47.596 1.00 10.70 . 1 4692 22 . ATOM C CG MET C 22 . -19.286 96.443 46.960 1.00 15.03 . 1 4693 22 . ATOM S SD MET C 22 . -19.115 97.027 45.260 1.00 22.94 . 1 4694 22 . ATOM C CE MET C 22 . -20.292 96.018 44.467 1.00 29.49 . 1 4695 23 . ATOM N N GLY C 23 . -16.363 95.896 50.696 1.00 16.97 . 1 4696 23 . ATOM C CA GLY C 23 . -15.071 95.650 51.299 1.00 11.00 . 1 4697 23 . ATOM C C GLY C 23 . -14.873 94.234 51.788 1.00 15.13 . 1 4698 23 . ATOM O O GLY C 23 . -13.816 93.650 51.550 1.00 16.57 . 1 4699 24 . ATOM N N PRO C 24 . -15.857 93.652 52.503 1.00 17.78 . 1 4700 24 . ATOM C CA PRO C 24 . -15.713 92.277 53.002 1.00 17.72 . 1 4701 24 . ATOM C C PRO C 24 . -15.387 91.267 51.911 1.00 19.80 . 1 4702 24 . ATOM O O PRO C 24 . -14.453 90.490 52.053 1.00 19.39 . 1 4703 24 . ATOM C CB PRO C 24 . -17.077 92.011 53.630 1.00 14.30 . 1 4704 24 . ATOM C CG PRO C 24 . -17.425 93.347 54.190 1.00 7.35 . 1 4705 24 . ATOM C CD PRO C 24 . -17.086 94.262 53.035 1.00 10.60 . 1 4706 25 . ATOM N N SER C 25 . -16.122 91.313 50.804 1.00 23.77 . 1 4707 25 . ATOM C CA SER C 25 . -15.887 90.375 49.710 1.00 25.83 . 1 4708 25 . ATOM C C SER C 25 . -14.640 90.670 48.893 1.00 25.21 . 1 4709 25 . ATOM O O SER C 25 . -14.038 89.755 48.333 1.00 23.04 . 1 4710 25 . ATOM C CB SER C 25 . -17.120 90.266 48.812 1.00 30.05 . 1 4711 25 . ATOM O OG SER C 25 . -18.088 89.386 49.388 1.00 40.47 . 1 4712 26 . ATOM N N ALA C 26 . -14.251 91.941 48.825 1.00 21.30 . 1 4713 26 . ATOM C CA ALA C 26 . -13.058 92.309 48.095 1.00 10.18 . 1 4714 26 . ATOM C C ALA C 26 . -11.882 91.706 48.860 1.00 14.53 . 1 4715 26 . ATOM O O ALA C 26 . -10.946 91.192 48.252 1.00 16.40 . 1 4716 26 . ATOM C CB ALA C 26 . -12.931 93.810 48.011 1.00 5.89 . 1 4717 27 . ATOM N N MET C 27 . -11.942 91.736 50.193 1.00 14.36 . 1 4718 27 . ATOM C CA MET C 27 . -10.863 91.180 51.015 1.00 17.20 . 1 4719 27 . ATOM C C MET C 27 . -10.849 89.663 50.970 1.00 15.90 . 1 4720 27 . ATOM O O MET C 27 . -9.802 89.027 51.069 1.00 21.01 . 1 4721 27 . ATOM C CB MET C 27 . -10.952 91.675 52.462 1.00 18.33 . 1 4722 27 . ATOM C CG MET C 27 . -10.547 93.138 52.639 1.00 16.12 . 1 4723 27 . ATOM S SD MET C 27 . -10.487 93.690 54.367 1.00 17.62 . 1 4724 27 . ATOM C CE MET C 27 . -12.171 94.265 54.554 1.00 18.83 . 1 4725 28 . ATOM N N ARG C 28 . -12.031 89.082 50.841 1.00 15.97 . 1 4726 28 . ATOM C CA ARG C 28 . -12.143 87.636 50.732 1.00 11.99 . 1 4727 28 . ATOM C C ARG C 28 . -11.511 87.262 49.395 1.00 10.59 . 1 4728 28 . ATOM O O ARG C 28 . -10.691 86.358 49.327 1.00 9.52 . 1 4729 28 . ATOM C CB ARG C 28 . -13.606 87.208 50.751 1.00 9.61 . 1 4730 28 . ATOM C CG ARG C 28 . -14.254 87.188 52.127 1.00 8.85 . 1 4731 28 . ATOM C CD ARG C 28 . -15.736 86.785 52.029 1.00 10.20 . 1 4732 28 . ATOM N NE ARG C 28 . -16.313 86.606 53.354 1.00 8.97 . 1 4733 28 . ATOM C CZ ARG C 28 . -17.261 87.375 53.876 1.00 7.17 . 1 4734 28 . ATOM N NH1 ARG C 28 . -17.755 88.384 53.172 1.00 1.19 . 1 4735 28 . ATOM N NH2 ARG C 28 . -17.676 87.158 55.126 1.00 6.25 . 1 4736 29 . ATOM N N TYR C 29 . -11.858 88.015 48.354 1.00 7.64 . 1 4737 29 . ATOM C CA TYR C 29 . -11.313 87.789 47.023 1.00 9.18 . 1 4738 29 . ATOM C C TYR C 29 . -9.834 88.090 47.016 1.00 9.95 . 1 4739 29 . ATOM O O TYR C 29 . -9.100 87.505 46.247 1.00 9.26 . 1 4740 29 . ATOM C CB TYR C 29 . -12.031 88.630 45.966 1.00 9.84 . 1 4741 29 . ATOM C CG TYR C 29 . -13.498 88.266 45.813 1.00 21.14 . 1 4742 29 . ATOM C CD1 TYR C 29 . -13.999 87.060 46.317 1.00 19.44 . 1 4743 29 . ATOM C CD2 TYR C 29 . -14.390 89.131 45.192 1.00 22.94 . 1 4744 29 . ATOM C CE1 TYR C 29 . -15.344 86.736 46.211 1.00 19.02 . 1 4745 29 . ATOM C CE2 TYR C 29 . -15.738 88.817 45.077 1.00 25.39 . 1 4746 29 . ATOM C CZ TYR C 29 . -16.205 87.617 45.594 1.00 24.52 . 1 4747 29 . ATOM O OH TYR C 29 . -17.542 87.328 45.530 1.00 23.31 . 1 4748 30 . ATOM N N ALA C 30 . -9.387 88.993 47.879 1.00 13.38 . 1 4749 30 . ATOM C CA ALA C 30 . -7.969 89.307 47.956 1.00 11.75 . 1 4750 30 . ATOM C C ALA C 30 . -7.237 88.137 48.628 1.00 8.27 . 1 4751 30 . ATOM O O ALA C 30 . -6.030 88.169 48.763 1.00 10.42 . 1 4752 30 . ATOM C CB ALA C 30 . -7.740 90.598 48.717 1.00 12.85 . 1 4753 31 . ATOM N N GLY C 31 . -7.981 87.146 49.111 1.00 6.81 . 1 4754 31 . ATOM C CA GLY C 31 . -7.365 85.962 49.690 1.00 7.45 . 1 4755 31 . ATOM C C GLY C 31 . -7.103 85.853 51.174 1.00 11.74 . 1 4756 31 . ATOM O O GLY C 31 . -6.179 85.148 51.579 1.00 14.01 . 1 4757 32 . ATOM N N VAL C 32 . -7.954 86.458 51.984 1.00 10.34 . 1 4758 32 . ATOM C CA VAL C 32 . -7.760 86.425 53.415 1.00 14.94 . 1 4759 32 . ATOM C C VAL C 32 . -7.768 85.040 54.062 1.00 22.19 . 1 4760 32 . ATOM O O VAL C 32 . -7.000 84.793 55.000 1.00 26.72 . 1 4761 32 . ATOM C CB VAL C 32 . -8.769 87.379 54.147 1.00 21.53 . 1 4762 32 . ATOM C CG1 VAL C 32 . -10.246 86.919 53.946 1.00 12.60 . 1 4763 32 . ATOM C CG2 VAL C 32 . -8.382 87.517 55.636 1.00 8.68 . 1 4764 33 . ATOM N N ILE C 33 . -8.608 84.129 53.569 1.00 20.95 . 1 4765 33 . ATOM C CA ILE C 33 . -8.686 82.799 54.156 1.00 16.61 . 1 4766 33 . ATOM C C ILE C 33 . -7.412 82.022 53.892 1.00 20.14 . 1 4767 33 . ATOM O O ILE C 33 . -6.810 81.490 54.803 1.00 20.32 . 1 4768 33 . ATOM C CB ILE C 33 . -9.882 81.997 53.623 1.00 19.64 . 1 4769 33 . ATOM C CG1 ILE C 33 . -11.207 82.685 53.958 1.00 16.16 . 1 4770 33 . ATOM C CG2 ILE C 33 . -9.894 80.620 54.262 1.00 20.41 . 1 4771 33 . ATOM C CD1 ILE C 33 . -11.548 82.695 55.416 1.00 15.36 . 1 4772 34 . ATOM N N GLU C 34 . -6.996 82.003 52.634 1.00 24.34 . 1 4773 34 . ATOM C CA GLU C 34 . -5.788 81.308 52.189 1.00 26.26 . 1 4774 34 . ATOM C C GLU C 34 . -4.595 81.827 52.978 1.00 25.41 . 1 4775 34 . ATOM O O GLU C 34 . -3.788 81.068 53.511 1.00 24.24 . 1 4776 34 . ATOM C CB GLU C 34 . -5.518 81.606 50.710 1.00 27.82 . 1 4777 34 . ATOM C CG GLU C 34 . -6.588 81.138 49.711 1.00 42.82 . 1 4778 34 . ATOM C CD GLU C 34 . -8.006 81.694 49.954 1.00 48.16 . 1 4779 34 . ATOM O OE1 GLU C 34 . -8.166 82.908 50.229 1.00 49.73 . 1 4780 34 . ATOM O OE2 GLU C 34 . -8.973 80.901 49.855 1.00 50.32 . 1 4781 35 . ATOM N N ARG C 35 . -4.485 83.146 53.030 1.00 20.95 . 1 4782 35 . ATOM C CA ARG C 35 . -3.398 83.804 53.733 1.00 20.27 . 1 4783 35 . ATOM C C ARG C 35 . -3.239 83.297 55.161 1.00 23.68 . 1 4784 35 . ATOM O O ARG C 35 . -2.143 82.935 55.591 1.00 26.21 . 1 4785 35 . ATOM C CB ARG C 35 . -3.653 85.314 53.770 1.00 18.45 . 1 4786 35 . ATOM C CG ARG C 35 . -2.454 86.160 54.172 1.00 12.19 . 1 4787 35 . ATOM C CD ARG C 35 . -1.341 85.901 53.194 1.00 15.92 . 1 4788 35 . ATOM N NE ARG C 35 . -0.301 86.905 53.234 1.00 17.25 . 1 4789 35 . ATOM C CZ ARG C 35 . -0.146 87.857 52.318 1.00 26.71 . 1 4790 35 . ATOM N NH1 ARG C 35 . -0.983 87.945 51.279 1.00 20.42 . 1 4791 35 . ATOM N NH2 ARG C 35 . 0.871 88.710 52.434 1.00 28.82 . 1 4792 36 . ATOM N N LEU C 36 . -4.355 83.258 55.879 1.00 22.40 . 1 4793 36 . ATOM C CA LEU C 36 . -4.363 82.841 57.267 1.00 20.13 . 1 4794 36 . ATOM C C LEU C 36 . -4.244 81.333 57.477 1.00 18.81 . 1 4795 36 . ATOM O O LEU C 36 . -3.631 80.884 58.439 1.00 19.99 . 1 4796 36 . ATOM C CB LEU C 36 . -5.588 83.448 57.961 1.00 18.22 . 1 4797 36 . ATOM C CG LEU C 36 . -5.658 84.998 57.928 1.00 16.72 . 1 4798 36 . ATOM C CD1 LEU C 36 . -6.876 85.529 58.663 1.00 18.45 . 1 4799 36 . ATOM C CD2 LEU C 36 . -4.418 85.601 58.530 1.00 11.80 . 1 4800 37 . ATOM N N GLU C 37 . -4.786 80.551 56.555 1.00 20.36 . 1 4801 37 . ATOM C CA GLU C 37 . -4.696 79.102 56.666 1.00 22.82 . 1 4802 37 . ATOM C C GLU C 37 . -3.235 78.695 56.578 1.00 27.07 . 1 4803 37 . ATOM O O GLU C 37 . -2.807 77.789 57.291 1.00 32.13 . 1 4804 37 . ATOM C CB GLU C 37 . -5.480 78.413 55.554 1.00 15.54 . 1 4805 37 . ATOM C CG GLU C 37 . -6.981 78.366 55.795 1.00 28.86 . 1 4806 37 . ATOM C CD GLU C 37 . -7.777 77.763 54.632 1.00 37.31 . 1 4807 37 . ATOM O OE1 GLU C 37 . -7.402 77.968 53.447 1.00 39.44 . 1 4808 37 . ATOM O OE2 GLU C 37 . -8.805 77.105 54.912 1.00 42.13 . 1 4809 38 . ATOM N N ARG C 38 . -2.475 79.394 55.729 1.00 27.07 . 1 4810 38 . ATOM C CA ARG C 38 . -1.053 79.119 55.515 1.00 26.04 . 1 4811 38 . ATOM C C ARG C 38 . -0.236 79.292 56.777 1.00 21.36 . 1 4812 38 . ATOM O O ARG C 38 . 0.852 78.724 56.914 1.00 20.90 . 1 4813 38 . ATOM C CB ARG C 38 . -0.475 80.025 54.430 1.00 37.74 . 1 4814 38 . ATOM C CG ARG C 38 . -0.915 79.706 53.010 1.00 53.31 . 1 4815 38 . ATOM C CD ARG C 38 . -0.248 80.682 52.010 1.00 69.81 . 1 4816 38 . ATOM N NE ARG C 38 . -1.177 81.658 51.420 1.00 75.65 . 1 4817 38 . ATOM C CZ ARG C 38 . -0.851 82.908 51.089 1.00 76.28 . 1 4818 38 . ATOM N NH1 ARG C 38 . 0.386 83.350 51.290 1.00 75.78 . 1 4819 38 . ATOM N NH2 ARG C 38 . -1.766 83.716 50.556 1.00 77.37 . 1 4820 39 . ATOM N N LEU C 39 . -0.749 80.109 57.685 1.00 23.30 . 1 4821 39 . ATOM C CA LEU C 39 . -0.087 80.351 58.954 1.00 23.14 . 1 4822 39 . ATOM C C LEU C 39 . -0.536 79.297 59.955 1.00 21.85 . 1 4823 39 . ATOM O O LEU C 39 . -0.318 79.431 61.148 1.00 28.37 . 1 4824 39 . ATOM C CB LEU C 39 . -0.405 81.757 59.467 1.00 25.88 . 1 4825 39 . ATOM C CG LEU C 39 . 0.014 82.937 58.579 1.00 28.36 . 1 4826 39 . ATOM C CD1 LEU C 39 . -0.375 84.286 59.221 1.00 25.44 . 1 4827 39 . ATOM C CD2 LEU C 39 . 1.511 82.868 58.339 1.00 16.63 . 1 4828 40 . ATOM N N HIS C 40 . -1.194 78.264 59.454 1.00 22.77 . 1 4829 40 . ATOM C CA HIS C 40 . -1.653 77.161 60.280 1.00 27.45 . 1 4830 40 . ATOM C C HIS C 40 . -2.805 77.476 61.212 1.00 27.78 . 1 4831 40 . ATOM O O HIS C 40 . -2.956 76.814 62.241 1.00 27.63 . 1 4832 40 . ATOM C CB HIS C 40 . -0.501 76.608 61.117 1.00 29.65 . 1 4833 40 . ATOM C CG HIS C 40 . 0.558 75.925 60.315 1.00 37.60 . 1 4834 40 . ATOM N ND1 HIS C 40 . 0.384 75.579 58.991 1.00 39.43 . 1 4835 40 . ATOM C CD2 HIS C 40 . 1.798 75.500 60.658 1.00 36.37 . 1 4836 40 . ATOM C CE1 HIS C 40 . 1.470 74.966 58.553 1.00 44.85 . 1 4837 40 . ATOM N NE2 HIS C 40 . 2.341 74.904 59.546 1.00 45.22 . 1 4838 41 . ATOM N N TYR C 41 . -3.608 78.476 60.871 1.00 23.65 . 1 4839 41 . ATOM C CA TYR C 41 . -4.745 78.829 61.701 1.00 20.76 . 1 4840 41 . ATOM C C TYR C 41 . -6.003 78.042 61.377 1.00 22.20 . 1 4841 41 . ATOM O O TYR C 41 . -6.180 77.579 60.245 1.00 18.99 . 1 4842 41 . ATOM C CB TYR C 41 . -5.096 80.296 61.507 1.00 24.14 . 1 4843 41 . ATOM C CG TYR C 41 . -4.207 81.221 62.243 1.00 22.87 . 1 4844 41 . ATOM C CD1 TYR C 41 . -4.450 81.521 63.572 1.00 21.35 . 1 4845 41 . ATOM C CD2 TYR C 41 . -3.103 81.790 61.623 1.00 22.52 . 1 4846 41 . ATOM C CE1 TYR C 41 . -3.603 82.376 64.273 1.00 18.97 . 1 4847 41 . ATOM C CE2 TYR C 41 . -2.258 82.637 62.307 1.00 16.94 . 1 4848 41 . ATOM C CZ TYR C 41 . -2.513 82.929 63.628 1.00 14.17 . 1 4849 41 . ATOM O OH TYR C 41 . -1.688 83.791 64.306 1.00 22.93 . 1 4850 42 . ATOM N N ASP C 42 . -6.862 77.888 62.389 1.00 23.64 . 1 4851 42 . ATOM C CA ASP C 42 . -8.163 77.266 62.201 1.00 24.40 . 1 4852 42 . ATOM C C ASP C 42 . -9.033 78.500 61.946 1.00 27.12 . 1 4853 42 . ATOM O O ASP C 42 . -9.429 79.210 62.876 1.00 29.17 . 1 4854 42 . ATOM C CB ASP C 42 . -8.628 76.533 63.450 1.00 23.93 . 1 4855 42 . ATOM C CG ASP C 42 . -10.106 76.147 63.382 1.00 30.95 . 1 4856 42 . ATOM O OD1 ASP C 42 . -10.590 75.697 62.319 1.00 33.74 . 1 4857 42 . ATOM O OD2 ASP C 42 . -10.799 76.325 64.400 1.00 39.37 . 1 4858 43 . ATOM N N ILE C 43 . -9.220 78.808 60.670 1.00 27.14 . 1 4859 43 . ATOM C CA ILE C 43 . -9.979 79.977 60.284 1.00 30.88 . 1 4860 43 . ATOM C C ILE C 43 . -11.366 79.529 59.901 1.00 28.32 . 1 4861 43 . ATOM O O ILE C 43 . -11.551 78.439 59.374 1.00 25.65 . 1 4862 43 . ATOM C CB ILE C 43 . -9.251 80.792 59.144 1.00 32.42 . 1 4863 43 . ATOM C CG1 ILE C 43 . -10.128 81.933 58.648 1.00 37.93 . 1 4864 43 . ATOM C CG2 ILE C 43 . -8.900 79.915 57.981 1.00 36.69 . 1 4865 43 . ATOM C CD1 ILE C 43 . -10.251 83.058 59.637 1.00 46.10 . 1 4866 44 . ATOM N N GLU C 44 . -12.342 80.372 60.216 1.00 29.37 . 1 4867 44 . ATOM C CA GLU C 44 . -13.745 80.085 59.950 1.00 20.61 . 1 4868 44 . ATOM C C GLU C 44 . -14.430 81.362 59.479 1.00 20.29 . 1 4869 44 . ATOM O O GLU C 44 . -14.225 82.416 60.063 1.00 20.46 . 1 4870 44 . ATOM C CB GLU C 44 . -14.364 79.600 61.245 1.00 17.54 . 1 4871 44 . ATOM C CG GLU C 44 . -15.849 79.723 61.365 1.00 21.35 . 1 4872 44 . ATOM C CD GLU C 44 . -16.296 79.668 62.826 1.00 23.47 . 1 4873 44 . ATOM O OE1 GLU C 44 . -16.132 80.678 63.540 1.00 12.77 . 1 4874 44 . ATOM O OE2 GLU C 44 . -16.803 78.614 63.262 1.00 28.46 . 1 4875 45 . ATOM N N ASP C 45 . -15.222 81.268 58.407 1.00 20.78 . 1 4876 45 . ATOM C CA ASP C 45 . -15.944 82.425 57.862 1.00 18.12 . 1 4877 45 . ATOM C C ASP C 45 . -17.449 82.356 58.223 1.00 15.05 . 1 4878 45 . ATOM O O ASP C 45 . -18.186 81.543 57.686 1.00 14.23 . 1 4879 45 . ATOM C CB ASP C 45 . -15.750 82.489 56.345 1.00 10.26 . 1 4880 45 . ATOM C CG ASP C 45 . -16.117 83.853 55.759 1.00 19.23 . 1 4881 45 . ATOM O OD1 ASP C 45 . -16.895 84.621 56.377 1.00 23.14 . 1 4882 45 . ATOM O OD2 ASP C 45 . -15.618 84.161 54.659 1.00 19.00 . 1 4883 46 . ATOM N N LEU C 46 . -17.892 83.204 59.149 1.00 17.47 . 1 4884 46 . ATOM C CA LEU C 46 . -19.291 83.210 59.578 1.00 9.94 . 1 4885 46 . ATOM C C LEU C 46 . -20.171 84.048 58.655 1.00 12.38 . 1 4886 46 . ATOM O O LEU C 46 . -21.290 84.430 59.021 1.00 15.23 . 1 4887 46 . ATOM C CB LEU C 46 . -19.418 83.719 61.015 1.00 1.19 . 1 4888 46 . ATOM C CG LEU C 46 . -18.650 82.918 62.048 1.00 6.17 . 1 4889 46 . ATOM C CD1 LEU C 46 . -18.796 83.553 63.428 1.00 4.44 . 1 4890 46 . ATOM C CD2 LEU C 46 . -19.160 81.505 62.043 1.00 1.19 . 1 4891 47 . ATOM N N GLY C 47 . -19.661 84.359 57.470 1.00 9.30 . 1 4892 47 . ATOM C CA GLY C 47 . -20.445 85.144 56.538 1.00 10.74 . 1 4893 47 . ATOM C C GLY C 47 . -20.575 86.618 56.864 1.00 9.26 . 1 4894 47 . ATOM O O GLY C 47 . -19.676 87.192 57.469 1.00 9.07 . 1 4895 48 . ATOM N N ASP C 48 . -21.702 87.216 56.470 1.00 12.42 . 1 4896 48 . ATOM C CA ASP C 48 . -21.956 88.645 56.693 1.00 20.85 . 1 4897 48 . ATOM C C ASP C 48 . -23.154 89.024 57.559 1.00 20.75 . 1 4898 48 . ATOM O O ASP C 48 . -24.171 88.332 57.601 1.00 24.24 . 1 4899 48 . ATOM C CB ASP C 48 . -22.117 89.373 55.351 1.00 21.17 . 1 4900 48 . ATOM C CG ASP C 48 . -20.842 89.397 54.526 1.00 24.73 . 1 4901 48 . ATOM O OD1 ASP C 48 . -19.776 88.947 55.003 1.00 21.58 . 1 4902 48 . ATOM O OD2 ASP C 48 . -20.913 89.884 53.383 1.00 27.44 . 1 4903 49 . ATOM N N ILE C 49 . -23.029 90.165 58.224 1.00 21.87 . 1 4904 49 . ATOM C CA ILE C 49 . -24.109 90.692 59.044 1.00 18.44 . 1 4905 49 . ATOM C C ILE C 49 . -25.111 91.366 58.096 1.00 20.74 . 1 4906 49 . ATOM O O ILE C 49 . -24.732 92.186 57.260 1.00 21.42 . 1 4907 49 . ATOM C CB ILE C 49 . -23.616 91.781 60.038 1.00 17.77 . 1 4908 49 . ATOM C CG1 ILE C 49 . -22.568 91.206 60.996 1.00 17.80 . 1 4909 49 . ATOM C CG2 ILE C 49 . -24.820 92.419 60.800 1.00 11.79 . 1 4910 49 . ATOM C CD1 ILE C 49 . -23.054 90.031 61.815 1.00 3.18 . 1 4911 50 . ATOM N N PRO C 50 . -26.396 90.999 58.199 1.00 20.13 . 1 4912 50 . ATOM C CA PRO C 50 . -27.438 91.575 57.361 1.00 18.09 . 1 4913 50 . ATOM C C PRO C 50 . -27.570 93.038 57.752 1.00 22.60 . 1 4914 50 . ATOM O O PRO C 50 . -27.696 93.378 58.936 1.00 29.00 . 1 4915 50 . ATOM C CB PRO C 50 . -28.675 90.806 57.795 1.00 18.83 . 1 4916 50 . ATOM C CG PRO C 50 . -28.141 89.519 58.317 1.00 20.07 . 1 4917 50 . ATOM C CD PRO C 50 . -26.961 89.973 59.092 1.00 25.40 . 1 4918 51 . ATOM N N ILE C 51 . -27.489 93.910 56.763 1.00 22.20 . 1 4919 51 . ATOM C CA ILE C 51 . -27.610 95.334 57.014 1.00 23.48 . 1 4920 51 . ATOM C C ILE C 51 . -28.887 95.787 56.319 1.00 27.92 . 1 4921 51 . ATOM O O ILE C 51 . -29.103 95.485 55.144 1.00 33.26 . 1 4922 51 . ATOM C CB ILE C 51 . -26.407 96.117 56.413 1.00 22.74 . 1 4923 51 . ATOM C CG1 ILE C 51 . -25.062 95.443 56.765 1.00 18.76 . 1 4924 51 . ATOM C CG2 ILE C 51 . -26.467 97.584 56.841 1.00 23.36 . 1 4925 51 . ATOM C CD1 ILE C 51 . -24.694 95.393 58.233 1.00 20.89 . 1 4926 52 . ATOM N N GLY C 52 . -29.760 96.473 57.046 1.00 31.48 . 1 4927 52 . ATOM C CA GLY C 52 . -30.986 96.946 56.433 1.00 36.98 . 1 4928 52 . ATOM C C GLY C 52 . -30.750 98.225 55.655 1.00 43.76 . 1 4929 52 . ATOM O O GLY C 52 . -29.664 98.809 55.701 1.00 42.95 . 1 4930 53 . ATOM N N LYS C 53 . -31.747 98.653 54.897 1.00 51.69 . 1 4931 53 . ATOM C CA LYS C 53 . -31.596 99.889 54.153 1.00 58.39 . 1 4932 53 . ATOM C C LYS C 53 . -32.166 101.041 54.975 1.00 59.56 . 1 4933 53 . ATOM O O LYS C 53 . -33.130 100.863 55.727 1.00 58.68 . 1 4934 53 . ATOM C CB LYS C 53 . -32.236 99.788 52.767 1.00 64.20 . 1 4935 53 . ATOM C CG LYS C 53 . -33.660 99.284 52.766 1.00 72.63 . 1 4936 53 . ATOM C CD LYS C 53 . -33.801 98.026 51.923 1.00 81.52 . 1 4937 53 . ATOM C CE LYS C 53 . -33.030 96.856 52.524 1.00 87.38 . 1 4938 53 . ATOM N NZ LYS C 53 . -33.186 95.620 51.712 1.00 92.04 . 1 4939 54 . ATOM N N ALA C 54 . -31.501 102.193 54.894 1.00 61.67 . 1 4940 54 . ATOM C CA ALA C 54 . -31.903 103.395 55.622 1.00 63.38 . 1 4941 54 . ATOM C C ALA C 54 . -33.250 103.950 55.150 1.00 66.52 . 1 4942 54 . ATOM O O ALA C 54 . -33.603 103.839 53.973 1.00 68.58 . 1 4943 54 . ATOM C CB ALA C 54 . -30.832 104.455 55.488 1.00 60.20 . 1 4944 55 . ATOM N N GLU C 55 . -34.015 104.527 56.072 1.00 67.95 . 1 4945 55 . ATOM C CA GLU C 55 . -35.304 105.097 55.708 1.00 71.06 . 1 4946 55 . ATOM C C GLU C 55 . -35.142 106.492 55.106 1.00 74.16 . 1 4947 55 . ATOM O O GLU C 55 . -34.056 107.082 55.187 1.00 73.18 . 1 4948 55 . ATOM C CB GLU C 55 . -36.265 105.103 56.898 1.00 70.37 . 1 4949 55 . ATOM C CG GLU C 55 . -35.692 105.661 58.180 1.00 71.95 . 1 4950 55 . ATOM C CD GLU C 55 . -36.530 105.287 59.386 1.00 75.49 . 1 4951 55 . ATOM O OE1 GLU C 55 . -36.657 104.069 59.657 1.00 76.45 . 1 4952 55 . ATOM O OE2 GLU C 55 . -37.063 106.202 60.054 1.00 72.67 . 1 4953 56 . ATOM N N ARG C 56 . -36.210 106.983 54.468 1.00 77.10 . 1 4954 56 . ATOM C CA ARG C 56 . -36.219 108.295 53.816 1.00 78.60 . 1 4955 56 . ATOM C C ARG C 56 . -35.525 109.335 54.677 1.00 77.25 . 1 4956 56 . ATOM O O ARG C 56 . -35.835 109.502 55.854 1.00 78.81 . 1 4957 56 . ATOM C CB ARG C 56 . -37.649 108.765 53.510 1.00 84.94 . 1 4958 56 . ATOM C CG ARG C 56 . -38.501 107.853 52.625 1.00 92.63 . 1 4959 56 . ATOM C CD ARG C 56 . -38.829 108.493 51.270 1.00 98.78 . 1 4960 56 . ATOM N NE ARG C 56 . -37.798 108.207 50.271 1.00 106.23 . 1 4961 56 . ATOM C CZ ARG C 56 . -37.183 109.118 49.517 1.00 109.94 . 1 4962 56 . ATOM N NH1 ARG C 56 . -37.484 110.405 49.628 1.00 111.75 . 1 4963 56 . ATOM N NH2 ARG C 56 . -36.247 108.739 48.656 1.00 112.10 . 1 4964 57 . ATOM N N LEU C 57 . -34.595 110.048 54.066 1.00 73.73 . 1 4965 57 . ATOM C CA LEU C 57 . -33.827 111.046 54.768 1.00 71.43 . 1 4966 57 . ATOM C C LEU C 57 . -34.660 112.093 55.497 1.00 72.15 . 1 4967 57 . ATOM O O LEU C 57 . -34.417 112.370 56.667 1.00 71.09 . 1 4968 57 . ATOM C CB LEU C 57 . -32.853 111.700 53.796 1.00 68.48 . 1 4969 57 . ATOM C CG LEU C 57 . -31.544 112.185 54.415 1.00 63.72 . 1 4970 57 . ATOM C CD1 LEU C 57 . -30.947 111.101 55.325 1.00 62.25 . 1 4971 57 . ATOM C CD2 LEU C 57 . -30.579 112.556 53.295 1.00 65.10 . 1 4972 58 . ATOM N N HIS C 58 . -35.655 112.655 54.824 1.00 75.25 . 1 4973 58 . ATOM C CA HIS C 58 . -36.488 113.682 55.449 1.00 77.04 . 1 4974 58 . ATOM C C HIS C 58 . -37.354 113.169 56.598 1.00 75.58 . 1 4975 58 . ATOM O O HIS C 58 . -37.704 113.930 57.501 1.00 73.12 . 1 4976 58 . ATOM C CB HIS C 58 . -37.338 114.404 54.406 1.00 80.66 . 1 4977 58 . ATOM C CG HIS C 58 . -38.116 113.482 53.525 1.00 85.74 . 1 4978 58 . ATOM N ND1 HIS C 58 . -37.518 112.679 52.578 1.00 87.56 . 1 4979 58 . ATOM C CD2 HIS C 58 . -39.442 113.219 53.460 1.00 88.00 . 1 4980 58 . ATOM C CE1 HIS C 58 . -38.442 111.960 51.969 1.00 89.11 . 1 4981 58 . ATOM N NE2 HIS C 58 . -39.618 112.268 52.485 1.00 89.83 . 1 4982 59 . ATOM N N GLU C 59 . -37.696 111.883 56.568 1.00 73.28 . 1 4983 59 . ATOM C CA GLU C 59 . -38.500 111.306 57.637 1.00 69.33 . 1 4984 59 . ATOM C C GLU C 59 . -37.622 110.554 58.625 1.00 62.97 . 1 4985 59 . ATOM O O GLU C 59 . -38.063 109.643 59.326 1.00 59.65 . 1 4986 59 . ATOM C CB GLU C 59 . -39.617 110.423 57.086 1.00 75.38 . 1 4987 59 . ATOM C CG GLU C 59 . -39.163 109.292 56.223 1.00 83.58 . 1 4988 59 . ATOM C CD GLU C 59 . -40.323 108.540 55.612 1.00 90.18 . 1 4989 59 . ATOM O OE1 GLU C 59 . -41.285 109.189 55.141 1.00 93.09 . 1 4990 59 . ATOM O OE2 GLU C 59 . -40.268 107.293 55.600 1.00 96.15 . 1 4991 60 . ATOM N N GLN C 60 . -36.366 110.976 58.674 1.00 58.91 . 1 4992 60 . ATOM C CA GLN C 60 . -35.372 110.415 59.571 1.00 54.85 . 1 4993 60 . ATOM C C GLN C 60 . -35.315 111.394 60.750 1.00 54.40 . 1 4994 60 . ATOM O O GLN C 60 . -35.705 112.561 60.614 1.00 58.22 . 1 4995 60 . ATOM C CB GLN C 60 . -34.024 110.347 58.844 1.00 50.48 . 1 4996 60 . ATOM C CG GLN C 60 . -33.198 109.110 59.110 1.00 40.88 . 1 4997 60 . ATOM C CD GLN C 60 . -32.001 109.023 58.194 1.00 36.67 . 1 4998 60 . ATOM O OE1 GLN C 60 . -31.041 109.783 58.330 1.00 44.53 . 1 4999 60 . ATOM N NE2 GLN C 60 . -32.055 108.107 57.245 1.00 31.64 . 1 5000 61 . ATOM N N GLY C 61 . -34.797 110.939 61.887 1.00 53.63 . 1 5001 61 . ATOM C CA GLY C 61 . -34.730 111.789 63.073 1.00 56.39 . 1 5002 61 . ATOM C C GLY C 61 . -33.706 112.917 63.223 1.00 55.23 . 1 5003 61 . ATOM O O GLY C 61 . -34.060 114.016 63.654 1.00 49.59 . 1 5004 62 . ATOM N N ASP C 62 . -32.437 112.648 62.926 1.00 56.22 . 1 5005 62 . ATOM C CA ASP C 62 . -31.407 113.669 63.071 1.00 55.74 . 1 5006 62 . ATOM C C ASP C 62 . -30.484 113.723 61.857 1.00 56.42 . 1 5007 62 . ATOM O O ASP C 62 . -29.995 112.687 61.375 1.00 60.38 . 1 5008 62 . ATOM C CB ASP C 62 . -30.584 113.394 64.337 1.00 60.09 . 1 5009 62 . ATOM C CG ASP C 62 . -30.002 114.660 64.960 1.00 60.51 . 1 5010 62 . ATOM O OD1 ASP C 62 . -29.298 115.420 64.268 1.00 61.16 . 1 5011 62 . ATOM O OD2 ASP C 62 . -30.240 114.887 66.165 1.00 60.99 . 1 5012 63 . ATOM N N SER C 63 . -30.255 114.941 61.373 1.00 51.92 . 1 5013 63 . ATOM C CA SER C 63 . -29.381 115.182 60.226 1.00 48.18 . 1 5014 63 . ATOM C C SER C 63 . -27.917 115.000 60.625 1.00 42.63 . 1 5015 63 . ATOM O O SER C 63 . -27.067 114.715 59.782 1.00 44.94 . 1 5016 63 . ATOM C CB SER C 63 . -29.584 116.607 59.709 1.00 52.02 . 1 5017 63 . ATOM O OG SER C 63 . -29.376 117.553 60.751 1.00 59.09 . 1 5018 64 . ATOM N N ARG C 64 . -27.643 115.210 61.910 1.00 35.86 . 1 5019 64 . ATOM C CA ARG C 64 . -26.308 115.086 62.489 1.00 35.02 . 1 5020 64 . ATOM C C ARG C 64 . -25.998 113.633 62.814 1.00 30.85 . 1 5021 64 . ATOM O O ARG C 64 . -24.920 113.308 63.292 1.00 28.98 . 1 5022 64 . ATOM C CB ARG C 64 . -26.214 115.915 63.764 1.00 35.32 . 1 5023 64 . ATOM C CG ARG C 64 . -26.725 117.334 63.614 1.00 35.76 . 1 5024 64 . ATOM C CD ARG C 64 . -26.832 118.003 64.974 1.00 38.32 . 1 5025 64 . ATOM N NE ARG C 64 . -27.521 117.146 65.936 1.00 35.24 . 1 5026 64 . ATOM C CZ ARG C 64 . -27.578 117.377 67.242 1.00 31.78 . 1 5027 64 . ATOM N NH1 ARG C 64 . -26.997 118.453 67.758 1.00 28.67 . 1 5028 64 . ATOM N NH2 ARG C 64 . -28.151 116.485 68.040 1.00 34.03 . 1 5029 65 . ATOM N N LEU C 65 . -26.970 112.768 62.570 1.00 28.55 . 1 5030 65 . ATOM C CA LEU C 65 . -26.820 111.352 62.811 1.00 25.20 . 1 5031 65 . ATOM C C LEU C 65 . -27.484 110.607 61.674 1.00 27.01 . 1 5032 65 . ATOM O O LEU C 65 . -28.497 109.936 61.864 1.00 32.86 . 1 5033 65 . ATOM C CB LEU C 65 . -27.467 110.978 64.135 1.00 25.63 . 1 5034 65 . ATOM C CG LEU C 65 . -26.785 111.524 65.388 1.00 23.34 . 1 5035 65 . ATOM C CD1 LEU C 65 . -27.659 111.264 66.598 1.00 20.34 . 1 5036 65 . ATOM C CD2 LEU C 65 . -25.441 110.858 65.558 1.00 22.40 . 1 5037 66 . ATOM N N ARG C 66 . -26.921 110.749 60.477 1.00 27.50 . 1 5038 66 . ATOM C CA ARG C 66 . -27.459 110.086 59.289 1.00 25.52 . 1 5039 66 . ATOM C C ARG C 66 . -27.551 108.577 59.441 1.00 20.44 . 1 5040 66 . ATOM O O ARG C 66 . -26.634 107.933 59.937 1.00 14.64 . 1 5041 66 . ATOM C CB ARG C 66 . -26.606 110.369 58.056 1.00 25.51 . 1 5042 66 . ATOM C CG ARG C 66 . -26.358 111.811 57.736 1.00 27.72 . 1 5043 66 . ATOM C CD ARG C 66 . -26.090 111.972 56.236 1.00 32.47 . 1 5044 66 . ATOM N NE ARG C 66 . -25.725 113.348 55.883 1.00 46.68 . 1 5045 66 . ATOM C CZ ARG C 66 . -26.460 114.448 56.131 1.00 48.82 . 1 5046 66 . ATOM N NH1 ARG C 66 . -27.650 114.386 56.750 1.00 37.36 . 1 5047 66 . ATOM N NH2 ARG C 66 . -25.984 115.642 55.771 1.00 49.30 . 1 5048 67 . ATOM N N ASN C 67 . -28.665 108.024 58.981 1.00 23.79 . 1 5049 67 . ATOM C CA ASN C 67 . -28.914 106.577 59.016 1.00 25.04 . 1 5050 67 . ATOM C C ASN C 67 . -28.717 105.907 60.383 1.00 24.79 . 1 5051 67 . ATOM O O ASN C 67 . -28.385 104.721 60.460 1.00 27.07 . 1 5052 67 . ATOM C CB ASN C 67 . -28.060 105.880 57.958 1.00 19.53 . 1 5053 67 . ATOM C CG ASN C 67 . -28.048 106.632 56.637 1.00 22.28 . 1 5054 67 . ATOM O OD1 ASN C 67 . -29.098 107.060 56.137 1.00 25.77 . 1 5055 67 . ATOM N ND2 ASN C 67 . -26.857 106.822 56.075 1.00 19.49 . 1 5056 68 . ATOM N N LEU C 68 . -28.992 106.659 61.446 1.00 20.54 . 1 5057 68 . ATOM C CA LEU C 68 . -28.859 106.167 62.817 1.00 23.35 . 1 5058 68 . ATOM C C LEU C 68 . -29.555 104.844 63.103 1.00 22.29 . 1 5059 68 . ATOM O O LEU C 68 . -29.000 103.988 63.778 1.00 26.15 . 1 5060 68 . ATOM C CB LEU C 68 . -29.377 107.212 63.816 1.00 22.25 . 1 5061 68 . ATOM C CG LEU C 68 . -29.325 106.803 65.293 1.00 20.55 . 1 5062 68 . ATOM C CD1 LEU C 68 . -27.888 106.507 65.703 1.00 22.29 . 1 5063 68 . ATOM C CD2 LEU C 68 . -29.896 107.916 66.152 1.00 21.67 . 1 5064 69 . ATOM N N LYS C 69 . -30.786 104.707 62.626 1.00 19.51 . 1 5065 69 . ATOM C CA LYS C 69 . -31.577 103.506 62.845 1.00 19.57 . 1 5066 69 . ATOM C C LYS C 69 . -30.894 102.257 62.267 1.00 19.07 . 1 5067 69 . ATOM O O LYS C 69 . -30.666 101.269 62.970 1.00 19.63 . 1 5068 69 . ATOM C CB LYS C 69 . -32.942 103.699 62.178 1.00 24.17 . 1 5069 69 . ATOM C CG LYS C 69 . -34.130 103.107 62.921 1.00 24.51 . 1 5070 69 . ATOM C CD LYS C 69 . -34.825 104.169 63.764 1.00 38.64 . 1 5071 69 . ATOM C CE LYS C 69 . -36.095 103.615 64.426 1.00 50.19 . 1 5072 69 . ATOM N NZ LYS C 69 . -36.858 104.639 65.228 1.00 57.14 . 1 5073 70 . ATOM N N ALA C 70 . -30.569 102.321 60.979 1.00 18.74 . 1 5074 70 . ATOM C CA ALA C 70 . -29.935 101.212 60.273 1.00 21.28 . 1 5075 70 . ATOM C C ALA C 70 . -28.536 100.901 60.783 1.00 21.24 . 1 5076 70 . ATOM O O ALA C 70 . -28.144 99.734 60.881 1.00 21.52 . 1 5077 70 . ATOM C CB ALA C 70 . -29.902 101.490 58.786 1.00 17.27 . 1 5078 71 . ATOM N N VAL C 71 . -27.796 101.946 61.122 1.00 16.97 . 1 5079 71 . ATOM C CA VAL C 71 . -26.441 101.785 61.627 1.00 15.84 . 1 5080 71 . ATOM C C VAL C 71 . -26.462 101.175 63.023 1.00 14.77 . 1 5081 71 . ATOM O O VAL C 71 . -25.696 100.261 63.319 1.00 16.60 . 1 5082 71 . ATOM C CB VAL C 71 . -25.684 103.146 61.653 1.00 16.63 . 1 5083 71 . ATOM C CG1 VAL C 71 . -24.354 103.019 62.389 1.00 11.09 . 1 5084 71 . ATOM C CG2 VAL C 71 . -25.473 103.661 60.228 1.00 1.93 . 1 5085 72 . ATOM N N ALA C 72 . -27.364 101.660 63.867 1.00 17.86 . 1 5086 72 . ATOM C CA ALA C 72 . -27.483 101.163 65.235 1.00 19.40 . 1 5087 72 . ATOM C C ALA C 72 . -27.957 99.708 65.287 1.00 17.21 . 1 5088 72 . ATOM O O ALA C 72 . -27.433 98.891 66.063 1.00 14.98 . 1 5089 72 . ATOM C CB ALA C 72 . -28.418 102.058 66.041 1.00 24.03 . 1 5090 73 . ATOM N N GLU C 73 . -28.912 99.369 64.427 1.00 16.08 . 1 5091 73 . ATOM C CA GLU C 73 . -29.439 98.013 64.414 1.00 19.38 . 1 5092 73 . ATOM C C GLU C 73 . -28.456 96.993 63.870 1.00 19.18 . 1 5093 73 . ATOM O O GLU C 73 . -28.347 95.884 64.401 1.00 18.30 . 1 5094 73 . ATOM C CB GLU C 73 . -30.785 97.952 63.687 1.00 25.76 . 1 5095 73 . ATOM C CG GLU C 73 . -31.603 96.683 64.017 1.00 44.74 . 1 5096 73 . ATOM C CD GLU C 73 . -31.591 96.279 65.531 1.00 50.05 . 1 5097 73 . ATOM O OE1 GLU C 73 . -32.049 97.083 66.389 1.00 47.16 . 1 5098 73 . ATOM O OE2 GLU C 73 . -31.134 95.140 65.848 1.00 48.90 . 1 5099 74 . ATOM N N ALA C 74 . -27.729 97.379 62.823 1.00 20.00 . 1 5100 74 . ATOM C CA ALA C 74 . -26.728 96.517 62.219 1.00 15.36 . 1 5101 74 . ATOM C C ALA C 74 . -25.612 96.274 63.248 1.00 20.14 . 1 5102 74 . ATOM O O ALA C 74 . -25.116 95.150 63.399 1.00 24.19 . 1 5103 74 . ATOM C CB ALA C 74 . -26.183 97.184 60.974 1.00 13.58 . 1 5104 75 . ATOM N N ASN C 75 . -25.246 97.326 63.977 1.00 15.39 . 1 5105 75 . ATOM C CA ASN C 75 . -24.210 97.210 64.991 1.00 16.56 . 1 5106 75 . ATOM C C ASN C 75 . -24.673 96.297 66.138 1.00 15.98 . 1 5107 75 . ATOM O O ASN C 75 . -23.857 95.692 66.829 1.00 7.04 . 1 5108 75 . ATOM C CB ASN C 75 . -23.809 98.604 65.496 1.00 21.96 . 1 5109 75 . ATOM C CG ASN C 75 . -22.689 99.225 64.672 1.00 24.76 . 1 5110 75 . ATOM O OD1 ASN C 75 . -21.600 98.665 64.579 1.00 19.06 . 1 5111 75 . ATOM N ND2 ASN C 75 . -22.943 100.393 64.094 1.00 24.59 . 1 5112 76 . ATOM N N GLU C 76 . -25.987 96.223 66.352 1.00 14.76 . 1 5113 76 . ATOM C CA GLU C 76 . -26.522 95.360 67.393 1.00 15.54 . 1 5114 76 . ATOM C C GLU C 76 . -26.267 93.923 66.990 1.00 16.54 . 1 5115 76 . ATOM O O GLU C 76 . -25.800 93.101 67.783 1.00 18.96 . 1 5116 76 . ATOM C CB GLU C 76 . -28.020 95.574 67.581 1.00 13.17 . 1 5117 76 . ATOM C CG GLU C 76 . -28.355 96.665 68.560 1.00 20.32 . 1 5118 76 . ATOM C CD GLU C 76 . -27.742 96.430 69.940 1.00 23.92 . 1 5119 76 . ATOM O OE1 GLU C 76 . -27.296 95.292 70.246 1.00 25.14 . 1 5120 76 . ATOM O OE2 GLU C 76 . -27.705 97.406 70.720 1.00 20.53 . 1 5121 77 . ATOM N N LYS C 77 . -26.565 93.634 65.736 1.00 7.32 . 1 5122 77 . ATOM C CA LYS C 77 . -26.363 92.311 65.208 1.00 13.27 . 1 5123 77 . ATOM C C LYS C 77 . -24.881 91.938 65.270 1.00 15.42 . 1 5124 77 . ATOM O O LYS C 77 . -24.525 90.833 65.674 1.00 11.60 . 1 5125 77 . ATOM C CB LYS C 77 . -26.882 92.232 63.759 1.00 16.11 . 1 5126 77 . ATOM C CG LYS C 77 . -28.340 92.615 63.615 1.00 12.78 . 1 5127 77 . ATOM C CD LYS C 77 . -29.019 91.868 62.503 1.00 15.24 . 1 5128 77 . ATOM C CE LYS C 77 . -30.318 92.556 62.096 1.00 23.87 . 1 5129 77 . ATOM N NZ LYS C 77 . -30.012 93.874 61.438 1.00 35.43 . 1 5130 78 . ATOM N N LEU C 78 . -24.022 92.872 64.877 1.00 16.49 . 1 5131 78 . ATOM C CA LEU C 78 . -22.588 92.640 64.891 1.00 16.08 . 1 5132 78 . ATOM C C LEU C 78 . -22.088 92.313 66.294 1.00 18.87 . 1 5133 78 . ATOM O O LEU C 78 . -21.329 91.360 66.493 1.00 19.86 . 1 5134 78 . ATOM C CB LEU C 78 . -21.852 93.868 64.372 1.00 11.42 . 1 5135 78 . ATOM C CG LEU C 78 . -20.337 93.763 64.487 1.00 10.68 . 1 5136 78 . ATOM C CD1 LEU C 78 . -19.853 92.539 63.705 1.00 19.44 . 1 5137 78 . ATOM C CD2 LEU C 78 . -19.701 95.022 63.955 1.00 14.75 . 1 5138 79 . ATOM N N ALA C 79 . -22.523 93.115 67.261 1.00 17.36 . 1 5139 79 . ATOM C CA ALA C 79 . -22.134 92.930 68.649 1.00 10.80 . 1 5140 79 . ATOM C C ALA C 79 . -22.466 91.520 69.083 1.00 13.54 . 1 5141 79 . ATOM O O ALA C 79 . -21.639 90.857 69.683 1.00 25.81 . 1 5142 79 . ATOM C CB ALA C 79 . -22.849 93.924 69.530 1.00 8.75 . 1 5143 80 . ATOM N N ALA C 80 . -23.647 91.034 68.719 1.00 9.17 . 1 5144 80 . ATOM C CA ALA C 80 . -24.071 89.706 69.126 1.00 3.42 . 1 5145 80 . ATOM C C ALA C 80 . -23.199 88.648 68.531 1.00 9.52 . 1 5146 80 . ATOM O O ALA C 80 . -22.739 87.742 69.239 1.00 14.56 . 1 5147 80 . ATOM C CB ALA C 80 . -25.491 89.474 68.770 1.00 1.19 . 1 5148 81 . ATOM N N ALA C 81 . -22.943 88.782 67.237 1.00 12.94 . 1 5149 81 . ATOM C CA ALA C 81 . -22.106 87.833 66.511 1.00 15.07 . 1 5150 81 . ATOM C C ALA C 81 . -20.706 87.815 67.104 1.00 16.22 . 1 5151 81 . ATOM O O ALA C 81 . -20.130 86.755 67.360 1.00 17.40 . 1 5152 81 . ATOM C CB ALA C 81 . -22.033 88.210 65.049 1.00 17.20 . 1 5153 82 . ATOM N N VAL C 82 . -20.166 88.999 67.344 1.00 14.62 . 1 5154 82 . ATOM C CA VAL C 82 . -18.831 89.090 67.899 1.00 19.45 . 1 5155 82 . ATOM C C VAL C 82 . -18.783 88.514 69.308 1.00 20.54 . 1 5156 82 . ATOM O O VAL C 82 . -17.855 87.788 69.634 1.00 20.59 . 1 5157 82 . ATOM C CB VAL C 82 . -18.300 90.549 67.860 1.00 17.87 . 1 5158 82 . ATOM C CG1 VAL C 82 . -16.976 90.657 68.588 1.00 14.23 . 1 5159 82 . ATOM C CG2 VAL C 82 . -18.106 90.988 66.427 1.00 17.24 . 1 5160 83 . ATOM N N ASP C 83 . -19.814 88.793 70.107 1.00 23.82 . 1 5161 83 . ATOM C CA ASP C 83 . -19.919 88.296 71.476 1.00 23.79 . 1 5162 83 . ATOM C C ASP C 83 . -19.813 86.773 71.479 1.00 26.48 . 1 5163 83 . ATOM O O ASP C 83 . -19.019 86.191 72.234 1.00 26.59 . 1 5164 83 . ATOM C CB ASP C 83 . -21.263 88.703 72.063 1.00 23.28 . 1 5165 83 . ATOM C CG ASP C 83 . -21.443 88.266 73.518 1.00 26.36 . 1 5166 83 . ATOM O OD1 ASP C 83 . -20.469 87.838 74.168 1.00 23.51 . 1 5167 83 . ATOM O OD2 ASP C 83 . -22.579 88.367 74.024 1.00 33.21 . 1 5168 84 . ATOM N N GLN C 84 . -20.622 86.151 70.623 1.00 23.52 . 1 5169 84 . ATOM C CA GLN C 84 . -20.675 84.704 70.452 1.00 26.50 . 1 5170 84 . ATOM C C GLN C 84 . -19.293 84.124 70.128 1.00 26.20 . 1 5171 84 . ATOM O O GLN C 84 . -18.845 83.164 70.748 1.00 28.82 . 1 5172 84 . ATOM C CB GLN C 84 . -21.689 84.382 69.335 1.00 33.71 . 1 5173 84 . ATOM C CG GLN C 84 . -21.698 82.934 68.785 1.00 48.03 . 1 5174 84 . ATOM C CD GLN C 84 . -21.271 82.808 67.289 1.00 52.44 . 1 5175 84 . ATOM O OE1 GLN C 84 . -20.901 81.712 66.823 1.00 47.67 . 1 5176 84 . ATOM N NE2 GLN C 84 . -21.342 83.919 66.540 1.00 50.70 . 1 5177 85 . ATOM N N VAL C 85 . -18.603 84.731 69.174 1.00 23.69 . 1 5178 85 . ATOM C CA VAL C 85 . -17.280 84.258 68.786 1.00 20.76 . 1 5179 85 . ATOM C C VAL C 85 . -16.301 84.264 69.950 1.00 17.63 . 1 5180 85 . ATOM O O VAL C 85 . -15.516 83.329 70.120 1.00 14.99 . 1 5181 85 . ATOM C CB VAL C 85 . -16.703 85.092 67.627 1.00 17.00 . 1 5182 85 . ATOM C CG1 VAL C 85 . -15.247 84.783 67.454 1.00 11.42 . 1 5183 85 . ATOM C CG2 VAL C 85 . -17.443 84.780 66.343 1.00 8.57 . 1 5184 86 . ATOM N N VAL C 86 . -16.335 85.336 70.734 1.00 18.12 . 1 5185 86 . ATOM C CA VAL C 86 . -15.452 85.453 71.886 1.00 18.87 . 1 5186 86 . ATOM C C VAL C 86 . -15.802 84.359 72.882 1.00 21.34 . 1 5187 86 . ATOM O O VAL C 86 . -14.923 83.679 73.377 1.00 24.36 . 1 5188 86 . ATOM C CB VAL C 86 . -15.574 86.824 72.573 1.00 14.08 . 1 5189 86 . ATOM C CG1 VAL C 86 . -14.644 86.884 73.785 1.00 3.83 . 1 5190 86 . ATOM C CG2 VAL C 86 . -15.238 87.939 71.589 1.00 14.08 . 1 5191 87 . ATOM N N GLN C 87 . -17.091 84.169 73.139 1.00 20.93 . 1 5192 87 . ATOM C CA GLN C 87 . -17.538 83.140 74.065 1.00 23.86 . 1 5193 87 . ATOM C C GLN C 87 . -17.059 81.751 73.650 1.00 23.08 . 1 5194 87 . ATOM O O GLN C 87 . -16.728 80.914 74.494 1.00 19.20 . 1 5195 87 . ATOM C CB GLN C 87 . -19.064 83.133 74.175 1.00 25.95 . 1 5196 87 . ATOM C CG GLN C 87 . -19.632 84.202 75.085 1.00 37.13 . 1 5197 87 . ATOM C CD GLN C 87 . -21.131 84.347 74.934 1.00 46.07 . 1 5198 87 . ATOM O OE1 GLN C 87 . -21.777 83.557 74.241 1.00 51.53 . 1 5199 87 . ATOM N NE2 GLN C 87 . -21.696 85.369 75.573 1.00 51.55 . 1 5200 88 . ATOM N N ARG C 88 . -17.019 81.512 72.344 1.00 21.53 . 1 5201 88 . ATOM C CA ARG C 88 . -16.583 80.223 71.816 1.00 16.47 . 1 5202 88 . ATOM C C ARG C 88 . -15.088 80.007 71.899 1.00 11.48 . 1 5203 88 . ATOM O O ARG C 88 . -14.600 78.988 71.459 1.00 16.51 . 1 5204 88 . ATOM C CB ARG C 88 . -17.014 80.056 70.356 1.00 15.17 . 1 5205 88 . ATOM C CG ARG C 88 . -18.501 80.017 70.154 1.00 10.26 . 1 5206 88 . ATOM C CD ARG C 88 . -18.834 79.198 68.919 1.00 14.13 . 1 5207 88 . ATOM N NE ARG C 88 . -18.597 79.935 67.685 1.00 13.46 . 1 5208 88 . ATOM C CZ ARG C 88 . -17.917 79.464 66.648 1.00 19.77 . 1 5209 88 . ATOM N NH1 ARG C 88 . -17.392 78.243 66.678 1.00 16.18 . 1 5210 88 . ATOM N NH2 ARG C 88 . -17.760 80.229 65.574 1.00 25.22 . 1 5211 89 . ATOM N N GLY C 89 . -14.358 80.982 72.420 1.00 14.54 . 1 5212 89 . ATOM C CA GLY C 89 . -12.916 80.850 72.538 1.00 12.59 . 1 5213 89 . ATOM C C GLY C 89 . -12.145 81.200 71.276 1.00 23.58 . 1 5214 89 . ATOM O O GLY C 89 . -10.972 80.838 71.156 1.00 27.76 . 1 5215 90 . ATOM N N ARG C 90 . -12.786 81.909 70.343 1.00 27.37 . 1 5216 90 . ATOM C CA ARG C 90 . -12.129 82.298 69.093 1.00 23.89 . 1 5217 90 . ATOM C C ARG C 90 . -11.827 83.789 69.022 1.00 23.80 . 1 5218 90 . ATOM O O ARG C 90 . -12.298 84.581 69.848 1.00 27.95 . 1 5219 90 . ATOM C CB ARG C 90 . -12.976 81.872 67.900 1.00 21.35 . 1 5220 90 . ATOM C CG ARG C 90 . -13.267 80.390 67.898 1.00 16.59 . 1 5221 90 . ATOM C CD ARG C 90 . -14.165 79.986 66.759 1.00 13.17 . 1 5222 90 . ATOM N NE ARG C 90 . -13.488 79.997 65.464 1.00 24.68 . 1 5223 90 . ATOM C CZ ARG C 90 . -12.870 78.947 64.935 1.00 20.34 . 1 5224 90 . ATOM N NH1 ARG C 90 . -12.836 77.811 65.606 1.00 20.57 . 1 5225 90 . ATOM N NH2 ARG C 90 . -12.338 79.014 63.718 1.00 12.29 . 1 5226 91 . ATOM N N PHE C 91 . -11.000 84.143 68.045 1.00 21.56 . 1 5227 91 . ATOM C CA PHE C 91 . -10.573 85.521 67.798 1.00 17.21 . 1 5228 91 . ATOM C C PHE C 91 . -11.501 86.130 66.768 1.00 16.84 . 1 5229 91 . ATOM O O PHE C 91 . -11.688 85.566 65.689 1.00 19.69 . 1 5230 91 . ATOM C CB PHE C 91 . -9.130 85.527 67.241 1.00 13.74 . 1 5231 91 . ATOM C CG PHE C 91 . -8.591 86.901 66.899 1.00 11.07 . 1 5232 91 . ATOM C CD1 PHE C 91 . -9.097 87.619 65.809 1.00 9.26 . 1 5233 91 . ATOM C CD2 PHE C 91 . -7.562 87.468 67.661 1.00 8.43 . 1 5234 91 . ATOM C CE1 PHE C 91 . -8.588 88.870 65.489 1.00 13.12 . 1 5235 91 . ATOM C CE2 PHE C 91 . -7.047 88.717 67.346 1.00 11.10 . 1 5236 91 . ATOM C CZ PHE C 91 . -7.562 89.420 66.257 1.00 15.18 . 1 5237 92 . ATOM N N PRO C 92 . -12.150 87.253 67.109 1.00 19.56 . 1 5238 92 . ATOM C CA PRO C 92 . -13.046 87.885 66.135 1.00 16.82 . 1 5239 92 . ATOM C C PRO C 92 . -12.276 88.815 65.170 1.00 17.33 . 1 5240 92 . ATOM O O PRO C 92 . -11.603 89.763 65.600 1.00 12.10 . 1 5241 92 . ATOM C CB PRO C 92 . -14.009 88.661 67.019 1.00 12.73 . 1 5242 92 . ATOM C CG PRO C 92 . -13.170 89.057 68.158 1.00 15.71 . 1 5243 92 . ATOM C CD PRO C 92 . -12.320 87.844 68.450 1.00 16.49 . 1 5244 93 . ATOM N N LEU C 93 . -12.293 88.468 63.883 1.00 12.74 . 1 5245 93 . ATOM C CA LEU C 93 . -11.653 89.277 62.846 1.00 10.31 . 1 5246 93 . ATOM C C LEU C 93 . -12.803 89.854 62.001 1.00 10.41 . 1 5247 93 . ATOM O O LEU C 93 . -13.455 89.145 61.235 1.00 14.52 . 1 5248 93 . ATOM C CB LEU C 93 . -10.705 88.404 62.008 1.00 12.72 . 1 5249 93 . ATOM C CG LEU C 93 . -9.967 89.014 60.821 1.00 8.53 . 1 5250 93 . ATOM C CD1 LEU C 93 . -9.109 90.155 61.307 1.00 20.10 . 1 5251 93 . ATOM C CD2 LEU C 93 . -9.133 87.993 60.110 1.00 4.21 . 1 5252 94 . ATOM N N VAL C 94 . -13.115 91.120 62.219 1.00 9.57 . 1 5253 94 . ATOM C CA VAL C 94 . -14.206 91.770 61.510 1.00 12.58 . 1 5254 94 . ATOM C C VAL C 94 . -13.771 92.529 60.252 1.00 18.97 . 1 5255 94 . ATOM O O VAL C 94 . -12.867 93.369 60.300 1.00 24.94 . 1 5256 94 . ATOM C CB VAL C 94 . -14.947 92.717 62.459 1.00 7.66 . 1 5257 94 . ATOM C CG1 VAL C 94 . -16.062 93.407 61.736 1.00 10.00 . 1 5258 94 . ATOM C CG2 VAL C 94 . -15.478 91.935 63.663 1.00 5.16 . 1 5259 95 . ATOM N N LEU C 95 . -14.426 92.247 59.127 1.00 19.21 . 1 5260 95 . ATOM C CA LEU C 95 . -14.093 92.907 57.861 1.00 18.42 . 1 5261 95 . ATOM C C LEU C 95 . -15.205 93.856 57.432 1.00 18.45 . 1 5262 95 . ATOM O O LEU C 95 . -16.343 93.438 57.263 1.00 21.02 . 1 5263 95 . ATOM C CB LEU C 95 . -13.837 91.866 56.760 1.00 13.83 . 1 5264 95 . ATOM C CG LEU C 95 . -12.900 90.686 57.073 1.00 11.31 . 1 5265 95 . ATOM C CD1 LEU C 95 . -12.693 89.833 55.830 1.00 7.05 . 1 5266 95 . ATOM C CD2 LEU C 95 . -11.555 91.159 57.604 1.00 8.57 . 1 5267 96 . ATOM N N GLY C 96 . -14.870 95.129 57.257 1.00 18.18 . 1 5268 96 . ATOM C CA GLY C 96 . -15.859 96.120 56.860 1.00 18.84 . 1 5269 96 . ATOM C C GLY C 96 . -15.706 96.575 55.415 1.00 23.78 . 1 5270 96 . ATOM O O GLY C 96 . -14.800 96.105 54.718 1.00 26.08 . 1 5271 97 . ATOM N N GLY C 97 . -16.506 97.555 54.980 1.00 20.58 . 1 5272 97 . ATOM C CA GLY C 97 . -17.497 98.191 55.837 1.00 21.46 . 1 5273 97 . ATOM C C GLY C 97 . -16.900 99.462 56.396 1.00 20.51 . 1 5274 97 . ATOM O O GLY C 97 . -15.709 99.464 56.708 1.00 21.58 . 1 5275 98 . ATOM N N ASP C 98 . -17.680 100.542 56.503 1.00 17.32 . 1 5276 98 . ATOM C CA ASP C 98 . -17.119 101.779 57.024 1.00 13.43 . 1 5277 98 . ATOM C C ASP C 98 . -16.820 101.665 58.511 1.00 12.40 . 1 5278 98 . ATOM O O ASP C 98 . -17.240 100.726 59.159 1.00 15.22 . 1 5279 98 . ATOM C CB ASP C 98 . -17.971 102.995 56.667 1.00 16.20 . 1 5280 98 . ATOM C CG ASP C 98 . -19.340 102.975 57.297 1.00 24.11 . 1 5281 98 . ATOM O OD1 ASP C 98 . -19.436 103.090 58.540 1.00 21.89 . 1 5282 98 . ATOM O OD2 ASP C 98 . -20.327 102.908 56.538 1.00 25.07 . 1 5283 99 . ATOM N N HIS C 99 . -16.088 102.619 59.052 1.00 15.34 . 1 5284 99 . ATOM C CA HIS C 99 . -15.689 102.572 60.447 1.00 15.58 . 1 5285 99 . ATOM C C HIS C 99 . -16.760 102.591 61.537 1.00 17.70 . 1 5286 99 . ATOM O O HIS C 99 . -16.446 102.381 62.712 1.00 22.97 . 1 5287 99 . ATOM C CB HIS C 99 . -14.657 103.652 60.718 1.00 15.79 . 1 5288 99 . ATOM C CG HIS C 99 . -13.540 103.185 61.587 1.00 20.82 . 1 5289 99 . ATOM N ND1 HIS C 99 . -12.284 103.750 61.550 1.00 23.38 . 1 5290 99 . ATOM C CD2 HIS C 99 . -13.480 102.187 62.501 1.00 15.79 . 1 5291 99 . ATOM C CE1 HIS C 99 . -11.498 103.116 62.404 1.00 27.85 . 1 5292 99 . ATOM N NE2 HIS C 99 . -12.200 102.164 62.993 1.00 20.26 . 1 5293 100 . ATOM N N SER C 100 . -18.017 102.826 61.164 1.00 12.06 . 1 5294 100 . ATOM C CA SER C 100 . -19.091 102.859 62.153 1.00 10.29 . 1 5295 100 . ATOM C C SER C 100 . -19.332 101.478 62.770 1.00 11.19 . 1 5296 100 . ATOM O O SER C 100 . -19.969 101.366 63.822 1.00 12.68 . 1 5297 100 . ATOM C CB SER C 100 . -20.388 103.390 61.536 1.00 6.70 . 1 5298 100 . ATOM O OG SER C 100 . -20.989 102.417 60.713 1.00 1.19 . 1 5299 101 . ATOM N N ILE C 101 . -18.830 100.435 62.109 1.00 13.27 . 1 5300 101 . ATOM C CA ILE C 101 . -18.987 99.077 62.604 1.00 13.71 . 1 5301 101 . ATOM C C ILE C 101 . -18.135 98.817 63.847 1.00 15.42 . 1 5302 101 . ATOM O O ILE C 101 . -18.358 97.824 64.544 1.00 13.77 . 1 5303 101 . ATOM C CB ILE C 101 . -18.673 98.032 61.537 1.00 11.06 . 1 5304 101 . ATOM C CG1 ILE C 101 . -17.176 98.044 61.206 1.00 14.54 . 1 5305 101 . ATOM C CG2 ILE C 101 . -19.509 98.286 60.312 1.00 6.22 . 1 5306 101 . ATOM C CD1 ILE C 101 . -16.710 96.838 60.385 1.00 15.36 . 1 5307 102 . ATOM N N ALA C 102 . -17.172 99.702 64.124 1.00 13.10 . 1 5308 102 . ATOM C CA ALA C 102 . -16.324 99.563 65.304 1.00 14.59 . 1 5309 102 . ATOM C C ALA C 102 . -17.214 99.567 66.542 1.00 17.18 . 1 5310 102 . ATOM O O ALA C 102 . -16.918 98.904 67.539 1.00 15.84 . 1 5311 102 . ATOM C CB ALA C 102 . -15.335 100.693 65.377 1.00 5.17 . 1 5312 103 . ATOM N N ILE C 103 . -18.303 100.326 66.468 1.00 16.81 . 1 5313 103 . ATOM C CA ILE C 103 . -19.263 100.404 67.562 1.00 21.04 . 1 5314 103 . ATOM C C ILE C 103 . -19.768 98.997 67.943 1.00 22.67 . 1 5315 103 . ATOM O O ILE C 103 . -19.764 98.629 69.125 1.00 23.99 . 1 5316 103 . ATOM C CB ILE C 103 . -20.459 101.319 67.200 1.00 18.45 . 1 5317 103 . ATOM C CG1 ILE C 103 . -19.976 102.768 67.062 1.00 18.21 . 1 5318 103 . ATOM C CG2 ILE C 103 . -21.543 101.201 68.255 1.00 15.98 . 1 5319 103 . ATOM C CD1 ILE C 103 . -21.017 103.769 66.586 1.00 14.04 . 1 5320 104 . ATOM N N GLY C 104 . -20.129 98.198 66.939 1.00 17.88 . 1 5321 104 . ATOM C CA GLY C 104 . -20.611 96.850 67.199 1.00 15.18 . 1 5322 104 . ATOM C C GLY C 104 . -19.519 95.888 67.641 1.00 14.88 . 1 5323 104 . ATOM O O GLY C 104 . -19.714 95.101 68.568 1.00 15.76 . 1 5324 105 . ATOM N N THR C 105 . -18.363 95.965 66.990 1.00 11.49 . 1 5325 105 . ATOM C CA THR C 105 . -17.235 95.112 67.316 1.00 14.08 . 1 5326 105 . ATOM C C THR C 105 . -16.819 95.275 68.784 1.00 21.08 . 1 5327 105 . ATOM O O THR C 105 . -16.731 94.291 69.533 1.00 26.02 . 1 5328 105 . ATOM C CB THR C 105 . -16.028 95.421 66.393 1.00 8.80 . 1 5329 105 . ATOM O OG1 THR C 105 . -16.455 95.330 65.041 1.00 6.33 . 1 5330 105 . ATOM C CG2 THR C 105 . -14.890 94.425 66.601 1.00 7.18 . 1 5331 106 . ATOM N N LEU C 106 . -16.552 96.517 69.187 1.00 20.97 . 1 5332 106 . ATOM C CA LEU C 106 . -16.156 96.806 70.558 1.00 16.28 . 1 5333 106 . ATOM C C LEU C 106 . -17.258 96.430 71.558 1.00 18.51 . 1 5334 106 . ATOM O O LEU C 106 . -16.956 96.020 72.683 1.00 10.93 . 1 5335 106 . ATOM C CB LEU C 106 . -15.761 98.281 70.693 1.00 16.69 . 1 5336 106 . ATOM C CG LEU C 106 . -14.371 98.658 70.166 1.00 12.77 . 1 5337 106 . ATOM C CD1 LEU C 106 . -14.212 100.177 70.058 1.00 1.19 . 1 5338 106 . ATOM C CD2 LEU C 106 . -13.298 98.052 71.079 1.00 1.86 . 1 5339 107 . ATOM N N ALA C 107 . -18.525 96.534 71.131 1.00 17.55 . 1 5340 107 . ATOM C CA ALA C 107 . -19.660 96.191 71.986 1.00 12.93 . 1 5341 107 . ATOM C C ALA C 107 . -19.688 94.696 72.323 1.00 19.74 . 1 5342 107 . ATOM O O ALA C 107 . -20.109 94.309 73.408 1.00 24.18 . 1 5343 107 . ATOM C CB ALA C 107 . -20.962 96.608 71.333 1.00 3.15 . 1 5344 108 . ATOM N N GLY C 108 . -19.241 93.853 71.397 1.00 21.48 . 1 5345 108 . ATOM C CA GLY C 108 . -19.254 92.424 71.649 1.00 16.97 . 1 5346 108 . ATOM C C GLY C 108 . -17.986 91.935 72.306 1.00 18.85 . 1 5347 108 . ATOM O O GLY C 108 . -17.956 90.866 72.908 1.00 24.87 . 1 5348 109 . ATOM N N VAL C 109 . -16.942 92.739 72.228 1.00 18.79 . 1 5349 109 . ATOM C CA VAL C 109 . -15.654 92.353 72.775 1.00 24.99 . 1 5350 109 . ATOM C C VAL C 109 . -15.397 92.839 74.186 1.00 20.96 . 1 5351 109 . ATOM O O VAL C 109 . -15.011 92.072 75.056 1.00 21.99 . 1 5352 109 . ATOM C CB VAL C 109 . -14.500 92.868 71.852 1.00 24.07 . 1 5353 109 . ATOM C CG1 VAL C 109 . -13.153 92.612 72.479 1.00 26.94 . 1 5354 109 . ATOM C CG2 VAL C 109 . -14.557 92.180 70.526 1.00 28.47 . 1 5355 110 . ATOM N N ALA C 110 . -15.579 94.137 74.378 1.00 21.66 . 1 5356 110 . ATOM C CA ALA C 110 . -15.324 94.812 75.653 1.00 20.79 . 1 5357 110 . ATOM C C ALA C 110 . -15.873 94.129 76.886 1.00 20.51 . 1 5358 110 . ATOM O O ALA C 110 . -15.148 93.973 77.868 1.00 28.16 . 1 5359 110 . ATOM C CB ALA C 110 . -15.801 96.284 75.598 1.00 17.25 . 1 5360 111 . ATOM N N LYS C 111 . -17.134 93.707 76.826 1.00 15.39 . 1 5361 111 . ATOM C CA LYS C 111 . -17.786 93.045 77.951 1.00 15.54 . 1 5362 111 . ATOM C C LYS C 111 . -16.978 91.867 78.497 1.00 14.97 . 1 5363 111 . ATOM O O LYS C 111 . -17.136 91.468 79.655 1.00 17.19 . 1 5364 111 . ATOM C CB LYS C 111 . -19.222 92.603 77.584 1.00 18.02 . 1 5365 111 . ATOM C CG LYS C 111 . -19.386 91.926 76.225 1.00 24.30 . 1 5366 111 . ATOM C CD LYS C 111 . -20.404 90.775 76.239 1.00 29.47 . 1 5367 111 . ATOM C CE LYS C 111 . -21.851 91.223 76.428 1.00 38.02 . 1 5368 111 . ATOM N NZ LYS C 111 . -22.417 92.051 75.310 1.00 47.59 . 1 5369 112 . ATOM N N HIS C 112 . -16.070 91.353 77.682 1.00 13.02 . 1 5370 112 . ATOM C CA HIS C 112 . -15.250 90.228 78.087 1.00 11.35 . 1 5371 112 . ATOM C C HIS C 112 . -13.912 90.591 78.693 1.00 13.23 . 1 5372 112 . ATOM O O HIS C 112 . -13.157 89.695 79.045 1.00 10.81 . 1 5373 112 . ATOM C CB HIS C 112 . -15.014 89.304 76.903 1.00 15.27 . 1 5374 112 . ATOM C CG HIS C 112 . -16.273 88.805 76.270 1.00 19.89 . 1 5375 112 . ATOM N ND1 HIS C 112 . -16.893 87.637 76.661 1.00 19.40 . 1 5376 112 . ATOM C CD2 HIS C 112 . -17.021 89.311 75.263 1.00 20.72 . 1 5377 112 . ATOM C CE1 HIS C 112 . -17.968 87.443 75.919 1.00 20.84 . 1 5378 112 . ATOM N NE2 HIS C 112 . -18.067 88.444 75.063 1.00 20.40 . 1 5379 113 . ATOM N N TYR C 113 . -13.612 91.881 78.827 1.00 13.89 . 1 5380 113 . ATOM C CA TYR C 113 . -12.331 92.295 79.394 1.00 15.72 . 1 5381 113 . ATOM C C TYR C 113 . -12.488 93.295 80.522 1.00 20.92 . 1 5382 113 . ATOM O O TYR C 113 . -13.412 94.115 80.491 1.00 23.09 . 1 5383 113 . ATOM C CB TYR C 113 . -11.458 92.899 78.303 1.00 11.50 . 1 5384 113 . ATOM C CG TYR C 113 . -11.068 91.910 77.257 1.00 9.77 . 1 5385 113 . ATOM C CD1 TYR C 113 . -11.941 91.570 76.228 1.00 11.55 . 1 5386 113 . ATOM C CD2 TYR C 113 . -9.843 91.270 77.319 1.00 8.86 . 1 5387 113 . ATOM C CE1 TYR C 113 . -11.595 90.608 75.287 1.00 7.82 . 1 5388 113 . ATOM C CE2 TYR C 113 . -9.494 90.311 76.395 1.00 12.22 . 1 5389 113 . ATOM C CZ TYR C 113 . -10.365 89.984 75.381 1.00 9.69 . 1 5390 113 . ATOM O OH TYR C 113 . -9.976 89.045 74.449 1.00 12.91 . 1 5391 114 . ATOM N N GLU C 114 . -11.605 93.213 81.519 1.00 22.53 . 1 5392 114 . ATOM C CA GLU C 114 . -11.627 94.145 82.652 1.00 20.99 . 1 5393 114 . ATOM C C GLU C 114 . -11.195 95.519 82.188 1.00 22.01 . 1 5394 114 . ATOM O O GLU C 114 . -11.766 96.525 82.589 1.00 28.91 . 1 5395 114 . ATOM C CB GLU C 114 . -10.685 93.697 83.784 1.00 19.56 . 1 5396 114 . ATOM C CG GLU C 114 . -11.229 92.595 84.703 1.00 30.03 . 1 5397 114 . ATOM C CD GLU C 114 . -12.697 92.797 85.088 1.00 37.50 . 1 5398 114 . ATOM O OE1 GLU C 114 . -12.971 93.654 85.965 1.00 44.41 . 1 5399 114 . ATOM O OE2 GLU C 114 . -13.577 92.099 84.508 1.00 43.52 . 1 5400 115 . ATOM N N ARG C 115 . -10.170 95.545 81.348 1.00 21.02 . 1 5401 115 . ATOM C CA ARG C 115 . -9.619 96.781 80.829 1.00 21.48 . 1 5402 115 . ATOM C C ARG C 115 . -9.167 96.593 79.384 1.00 24.06 . 1 5403 115 . ATOM O O ARG C 115 . -7.986 96.370 79.119 1.00 29.81 . 1 5404 115 . ATOM C CB ARG C 115 . -8.428 97.212 81.684 1.00 20.46 . 1 5405 115 . ATOM C CG ARG C 115 . -8.756 97.442 83.153 1.00 23.74 . 1 5406 115 . ATOM C CD ARG C 115 . -7.492 97.632 83.989 1.00 29.51 . 1 5407 115 . ATOM N NE ARG C 115 . -6.528 96.544 83.813 1.00 35.06 . 1 5408 115 . ATOM C CZ ARG C 115 . -6.697 95.307 84.274 1.00 39.48 . 1 5409 115 . ATOM N NH1 ARG C 115 . -7.806 94.999 84.945 1.00 38.42 . 1 5410 115 . ATOM N NH2 ARG C 115 . -5.766 94.373 84.058 1.00 37.40 . 1 5411 116 . ATOM N N LEU C 116 . -10.115 96.645 78.453 1.00 21.77 . 1 5412 116 . ATOM C CA LEU C 116 . -9.797 96.495 77.037 1.00 16.43 . 1 5413 116 . ATOM C C LEU C 116 . -9.168 97.765 76.490 1.00 18.76 . 1 5414 116 . ATOM O O LEU C 116 . -9.692 98.865 76.686 1.00 18.71 . 1 5415 116 . ATOM C CB LEU C 116 . -11.045 96.193 76.227 1.00 13.11 . 1 5416 116 . ATOM C CG LEU C 116 . -10.810 96.071 74.723 1.00 13.44 . 1 5417 116 . ATOM C CD1 LEU C 116 . -10.066 94.784 74.419 1.00 12.18 . 1 5418 116 . ATOM C CD2 LEU C 116 . -12.141 96.089 73.995 1.00 8.51 . 1 5419 117 . ATOM N N GLY C 117 . -8.022 97.598 75.838 1.00 18.76 . 1 5420 117 . ATOM C CA GLY C 117 . -7.332 98.709 75.243 1.00 13.23 . 1 5421 117 . ATOM C C GLY C 117 . -7.684 98.710 73.774 1.00 15.13 . 1 5422 117 . ATOM O O GLY C 117 . -8.129 97.687 73.241 1.00 4.03 . 1 5423 118 . ATOM N N VAL C 118 . -7.467 99.862 73.131 1.00 15.68 . 1 5424 118 . ATOM C CA VAL C 118 . -7.738 100.048 71.715 1.00 11.66 . 1 5425 118 . ATOM C C VAL C 118 . -6.616 100.792 70.972 1.00 16.53 . 1 5426 118 . ATOM O O VAL C 118 . -6.141 101.830 71.437 1.00 13.80 . 1 5427 118 . ATOM C CB VAL C 118 . -9.040 100.850 71.501 1.00 10.36 . 1 5428 118 . ATOM C CG1 VAL C 118 . -9.307 101.032 70.001 1.00 12.00 . 1 5429 118 . ATOM C CG2 VAL C 118 . -10.209 100.159 72.163 1.00 8.23 . 1 5430 119 . ATOM N N ILE C 119 . -6.170 100.222 69.849 1.00 15.33 . 1 5431 119 . ATOM C CA ILE C 119 . -5.182 100.863 68.993 1.00 15.84 . 1 5432 119 . ATOM C C ILE C 119 . -5.990 101.267 67.769 1.00 18.13 . 1 5433 119 . ATOM O O ILE C 119 . -6.493 100.408 67.045 1.00 15.42 . 1 5434 119 . ATOM C CB ILE C 119 . -4.068 99.918 68.550 1.00 20.36 . 1 5435 119 . ATOM C CG1 ILE C 119 . -3.172 99.565 69.727 1.00 21.22 . 1 5436 119 . ATOM C CG2 ILE C 119 . -3.221 100.586 67.486 1.00 21.20 . 1 5437 119 . ATOM C CD1 ILE C 119 . -2.101 98.564 69.369 1.00 22.72 . 1 5438 120 . ATOM N N TRP C 120 . -6.170 102.576 67.593 1.00 21.64 . 1 5439 120 . ATOM C CA TRP C 120 . -6.939 103.134 66.478 1.00 20.63 . 1 5440 120 . ATOM C C TRP C 120 . -5.960 103.656 65.410 1.00 18.80 . 1 5441 120 . ATOM O O TRP C 120 . -5.391 104.738 65.545 1.00 17.64 . 1 5442 120 . ATOM C CB TRP C 120 . -7.832 104.266 67.014 1.00 20.45 . 1 5443 120 . ATOM C CG TRP C 120 . -9.079 104.558 66.220 1.00 19.77 . 1 5444 120 . ATOM C CD1 TRP C 120 . -9.236 105.506 65.240 1.00 21.46 . 1 5445 120 . ATOM C CD2 TRP C 120 . -10.367 103.958 66.404 1.00 15.32 . 1 5446 120 . ATOM N NE1 TRP C 120 . -10.544 105.535 64.816 1.00 16.71 . 1 5447 120 . ATOM C CE2 TRP C 120 . -11.258 104.595 65.511 1.00 16.08 . 1 5448 120 . ATOM C CE3 TRP C 120 . -10.857 102.950 67.248 1.00 11.85 . 1 5449 120 . ATOM C CZ2 TRP C 120 . -12.611 104.256 65.440 1.00 13.41 . 1 5450 120 . ATOM C CZ3 TRP C 120 . -12.199 102.614 67.176 1.00 10.46 . 1 5451 120 . ATOM C CH2 TRP C 120 . -13.061 103.266 66.278 1.00 13.63 . 1 5452 121 . ATOM N N TYR C 121 . -5.719 102.828 64.397 1.00 16.13 . 1 5453 121 . ATOM C CA TYR C 121 . -4.824 103.122 63.273 1.00 13.68 . 1 5454 121 . ATOM C C TYR C 121 . -5.717 103.842 62.246 1.00 13.90 . 1 5455 121 . ATOM O O TYR C 121 . -6.519 103.219 61.560 1.00 10.37 . 1 5456 121 . ATOM C CB TYR C 121 . -4.342 101.776 62.743 1.00 17.53 . 1 5457 121 . ATOM C CG TYR C 121 . -3.037 101.763 61.995 1.00 17.15 . 1 5458 121 . ATOM C CD1 TYR C 121 . -1.845 101.535 62.661 1.00 13.23 . 1 5459 121 . ATOM C CD2 TYR C 121 . -3.004 101.920 60.603 1.00 16.21 . 1 5460 121 . ATOM C CE1 TYR C 121 . -0.649 101.463 61.966 1.00 17.60 . 1 5461 121 . ATOM C CE2 TYR C 121 . -1.816 101.845 59.904 1.00 18.89 . 1 5462 121 . ATOM C CZ TYR C 121 . -0.644 101.617 60.594 1.00 18.58 . 1 5463 121 . ATOM O OH TYR C 121 . 0.535 101.559 59.907 1.00 23.23 . 1 5464 122 . ATOM N N ASP C 122 . -5.545 105.148 62.096 1.00 16.51 . 1 5465 122 . ATOM C CA ASP C 122 . -6.442 105.905 61.222 1.00 17.06 . 1 5466 122 . ATOM C C ASP C 122 . -5.879 107.282 60.888 1.00 19.65 . 1 5467 122 . ATOM O O ASP C 122 . -5.003 107.796 61.585 1.00 23.91 . 1 5468 122 . ATOM C CB ASP C 122 . -7.724 106.126 62.022 1.00 17.02 . 1 5469 122 . ATOM C CG ASP C 122 . -8.964 106.243 61.171 1.00 17.46 . 1 5470 122 . ATOM O OD1 ASP C 122 . -8.963 106.876 60.086 1.00 13.13 . 1 5471 122 . ATOM O OD2 ASP C 122 . -9.975 105.688 61.640 1.00 14.42 . 1 5472 123 . ATOM N N ALA C 123 . -6.440 107.905 59.857 1.00 19.93 . 1 5473 123 . ATOM C CA ALA C 123 . -6.039 109.257 59.469 1.00 19.48 . 1 5474 123 . ATOM C C ALA C 123 . -6.912 110.230 60.264 1.00 20.19 . 1 5475 123 . ATOM O O ALA C 123 . -6.593 111.420 60.371 1.00 22.45 . 1 5476 123 . ATOM C CB ALA C 123 . -6.267 109.470 57.971 1.00 18.87 . 1 5477 124 . ATOM N N HIS C 124 . -8.027 109.706 60.785 1.00 18.43 . 1 5478 124 . ATOM C CA HIS C 124 . -9.011 110.464 61.569 1.00 16.95 . 1 5479 124 . ATOM C C HIS C 124 . -9.088 109.973 63.028 1.00 19.81 . 1 5480 124 . ATOM O O HIS C 124 . -8.558 108.899 63.357 1.00 18.03 . 1 5481 124 . ATOM C CB HIS C 124 . -10.386 110.310 60.927 1.00 17.77 . 1 5482 124 . ATOM C CG HIS C 124 . -10.385 110.492 59.437 1.00 21.10 . 1 5483 124 . ATOM N ND1 HIS C 124 . -10.270 109.436 58.554 1.00 21.71 . 1 5484 124 . ATOM C CD2 HIS C 124 . -10.511 111.606 58.677 1.00 17.10 . 1 5485 124 . ATOM C CE1 HIS C 124 . -10.328 109.898 57.317 1.00 22.36 . 1 5486 124 . ATOM N NE2 HIS C 124 . -10.475 111.209 57.365 1.00 14.93 . 1 5487 125 . ATOM N N GLY C 125 . -9.760 110.751 63.887 1.00 19.45 . 1 5488 125 . ATOM C CA GLY C 125 . -9.913 110.397 65.296 1.00 17.18 . 1 5489 125 . ATOM C C GLY C 125 . -11.216 109.657 65.581 1.00 20.19 . 1 5490 125 . ATOM O O GLY C 125 . -11.319 108.843 66.518 1.00 14.97 . 1 5491 126 . ATOM N N ASP C 126 . -12.208 109.914 64.733 1.00 20.30 . 1 5492 126 . ATOM C CA ASP C 126 . -13.516 109.296 64.860 1.00 21.32 . 1 5493 126 . ATOM C C ASP C 126 . -14.109 109.495 66.250 1.00 22.81 . 1 5494 126 . ATOM O O ASP C 126 . -14.764 108.607 66.796 1.00 27.21 . 1 5495 126 . ATOM C CB ASP C 126 . -13.436 107.811 64.508 1.00 22.83 . 1 5496 126 . ATOM C CG ASP C 126 . -13.104 107.573 63.042 1.00 21.50 . 1 5497 126 . ATOM O OD1 ASP C 126 . -13.402 108.436 62.196 1.00 17.97 . 1 5498 126 . ATOM O OD2 ASP C 126 . -12.524 106.516 62.736 1.00 24.05 . 1 5499 127 . ATOM N N VAL C 127 . -13.877 110.679 66.808 1.00 18.58 . 1 5500 127 . ATOM C CA VAL C 127 . -14.366 111.040 68.124 1.00 16.71 . 1 5501 127 . ATOM C C VAL C 127 . -15.371 112.204 68.082 1.00 22.28 . 1 5502 127 . ATOM O O VAL C 127 . -15.420 113.035 68.993 1.00 29.76 . 1 5503 127 . ATOM C CB VAL C 127 . -13.198 111.358 69.117 1.00 16.63 . 1 5504 127 . ATOM C CG1 VAL C 127 . -12.435 110.103 69.467 1.00 11.52 . 1 5505 127 . ATOM C CG2 VAL C 127 . -12.249 112.390 68.549 1.00 19.56 . 1 5506 128 . ATOM N N ASN C 128 . -16.176 112.252 67.024 1.00 21.16 . 1 5507 128 . ATOM C CA ASN C 128 . -17.195 113.282 66.866 1.00 18.15 . 1 5508 128 . ATOM C C ASN C 128 . -18.529 112.802 67.470 1.00 21.62 . 1 5509 128 . ATOM O O ASN C 128 . -18.748 111.602 67.663 1.00 21.27 . 1 5510 128 . ATOM C CB ASN C 128 . -17.418 113.598 65.377 1.00 20.58 . 1 5511 128 . ATOM C CG ASN C 128 . -16.655 114.830 64.905 1.00 26.10 . 1 5512 128 . ATOM O OD1 ASN C 128 . -16.424 115.766 65.668 1.00 28.68 . 1 5513 128 . ATOM N ND2 ASN C 128 . -16.279 114.838 63.630 1.00 19.05 . 1 5514 129 . ATOM N N THR C 129 . -19.410 113.757 67.765 1.00 22.31 . 1 5515 129 . ATOM C CA THR C 129 . -20.739 113.505 68.314 1.00 21.82 . 1 5516 129 . ATOM C C THR C 129 . -21.666 114.246 67.368 1.00 27.72 . 1 5517 129 . ATOM O O THR C 129 . -21.202 114.937 66.470 1.00 34.46 . 1 5518 129 . ATOM C CB THR C 129 . -20.931 114.149 69.695 1.00 22.11 . 1 5519 129 . ATOM O OG1 THR C 129 . -20.695 115.561 69.589 1.00 33.65 . 1 5520 129 . ATOM C CG2 THR C 129 . -19.989 113.544 70.736 1.00 15.78 . 1 5521 130 . ATOM N N ALA C 130 . -22.971 114.147 67.585 1.00 28.28 . 1 5522 130 . ATOM C CA ALA C 130 . -23.914 114.836 66.721 1.00 25.25 . 1 5523 130 . ATOM C C ALA C 130 . -23.676 116.332 66.832 1.00 25.09 . 1 5524 130 . ATOM O O ALA C 130 . -23.929 117.082 65.901 1.00 28.75 . 1 5525 130 . ATOM C CB ALA C 130 . -25.325 114.499 67.120 1.00 29.81 . 1 5526 131 . ATOM N N GLU C 131 . -23.136 116.757 67.965 1.00 26.42 . 1 5527 131 . ATOM C CA GLU C 131 . -22.879 118.169 68.173 1.00 30.21 . 1 5528 131 . ATOM C C GLU C 131 . -21.636 118.620 67.476 1.00 28.57 . 1 5529 131 . ATOM O O GLU C 131 . -21.626 119.682 66.891 1.00 33.43 . 1 5530 131 . ATOM C CB GLU C 131 . -22.748 118.518 69.657 1.00 35.78 . 1 5531 131 . ATOM C CG GLU C 131 . -24.066 118.617 70.408 1.00 42.53 . 1 5532 131 . ATOM C CD GLU C 131 . -24.678 117.265 70.685 1.00 49.29 . 1 5533 131 . ATOM O OE1 GLU C 131 . -23.901 116.299 70.931 1.00 53.14 . 1 5534 131 . ATOM O OE2 GLU C 131 . -25.935 117.174 70.658 1.00 51.62 . 1 5535 132 . ATOM N N THR C 132 . -20.579 117.824 67.539 1.00 26.35 . 1 5536 132 . ATOM C CA THR C 132 . -19.325 118.228 66.912 1.00 20.97 . 1 5537 132 . ATOM C C THR C 132 . -19.129 117.776 65.489 1.00 20.61 . 1 5538 132 . ATOM O O THR C 132 . -18.257 118.292 64.797 1.00 30.02 . 1 5539 132 . ATOM C CB THR C 132 . -18.129 117.738 67.700 1.00 20.18 . 1 5540 132 . ATOM O OG1 THR C 132 . -18.123 116.304 67.693 1.00 13.06 . 1 5541 132 . ATOM C CG2 THR C 132 . -18.197 118.258 69.130 1.00 16.26 . 1 5542 133 . ATOM N N SER C 133 . -19.914 116.802 65.055 1.00 20.90 . 1 5543 133 . ATOM C CA SER C 133 . -19.786 116.289 63.706 1.00 23.69 . 1 5544 133 . ATOM C C SER C 133 . -20.107 117.334 62.638 1.00 25.83 . 1 5545 133 . ATOM O O SER C 133 . -21.127 118.019 62.704 1.00 34.35 . 1 5546 133 . ATOM C CB SER C 133 . -20.679 115.073 63.514 1.00 20.16 . 1 5547 133 . ATOM O OG SER C 133 . -20.555 114.605 62.186 1.00 34.73 . 1 5548 134 . ATOM N N PRO C 134 . -19.202 117.514 61.669 1.00 24.75 . 1 5549 134 . ATOM C CA PRO C 134 . -19.418 118.481 60.593 1.00 23.97 . 1 5550 134 . ATOM C C PRO C 134 . -20.108 117.814 59.405 1.00 24.99 . 1 5551 134 . ATOM O O PRO C 134 . -20.452 118.474 58.439 1.00 26.81 . 1 5552 134 . ATOM C CB PRO C 134 . -17.991 118.869 60.220 1.00 20.29 . 1 5553 134 . ATOM C CG PRO C 134 . -17.280 117.587 60.335 1.00 22.11 . 1 5554 134 . ATOM C CD PRO C 134 . -17.807 117.036 61.657 1.00 26.78 . 1 5555 135 . ATOM N N SER C 135 . -20.349 116.511 59.500 1.00 25.33 . 1 5556 135 . ATOM C CA SER C 135 . -20.939 115.775 58.391 1.00 22.31 . 1 5557 135 . ATOM C C SER C 135 . -22.228 115.030 58.676 1.00 22.15 . 1 5558 135 . ATOM O O SER C 135 . -23.038 114.796 57.758 1.00 24.52 . 1 5559 135 . ATOM C CB SER C 135 . -19.930 114.749 57.901 1.00 21.32 . 1 5560 135 . ATOM O OG SER C 135 . -19.599 113.838 58.950 1.00 16.55 . 1 5561 136 . ATOM N N GLY C 136 . -22.392 114.614 59.931 1.00 15.59 . 1 5562 136 . ATOM C CA GLY C 136 . -23.554 113.821 60.306 1.00 14.85 . 1 5563 136 . ATOM C C GLY C 136 . -23.290 112.337 60.010 1.00 18.02 . 1 5564 136 . ATOM O O GLY C 136 . -24.168 111.482 60.190 1.00 14.69 . 1 5565 137 . ATOM N N ASN C 137 . -22.069 112.041 59.545 1.00 20.50 . 1 5566 137 . ATOM C CA ASN C 137 . -21.638 110.687 59.204 1.00 18.77 . 1 5567 137 . ATOM C C ASN C 137 . -21.199 109.916 60.446 1.00 19.47 . 1 5568 137 . ATOM O O ASN C 137 . -20.170 110.221 61.048 1.00 18.89 . 1 5569 137 . ATOM C CB ASN C 137 . -20.494 110.743 58.191 1.00 14.34 . 1 5570 137 . ATOM C CG ASN C 137 . -20.930 111.284 56.850 1.00 17.90 . 1 5571 137 . ATOM O OD1 ASN C 137 . -22.081 111.117 56.431 1.00 19.13 . 1 5572 137 . ATOM N ND2 ASN C 137 . -20.004 111.917 56.155 1.00 13.01 . 1 5573 138 . ATOM N N ILE C 138 . -21.966 108.891 60.800 1.00 19.83 . 1 5574 138 . ATOM C CA ILE C 138 . -21.660 108.090 61.972 1.00 20.53 . 1 5575 138 . ATOM C C ILE C 138 . -20.301 107.398 61.943 1.00 24.37 . 1 5576 138 . ATOM O O ILE C 138 . -19.755 107.093 63.005 1.00 28.95 . 1 5577 138 . ATOM C CB ILE C 138 . -22.787 107.097 62.273 1.00 18.19 . 1 5578 138 . ATOM C CG1 ILE C 138 . -24.062 107.873 62.616 1.00 24.88 . 1 5579 138 . ATOM C CG2 ILE C 138 . -22.434 106.219 63.446 1.00 9.28 . 1 5580 138 . ATOM C CD1 ILE C 138 . -25.296 106.999 62.794 1.00 21.87 . 1 5581 139 . ATOM N N HIS C 139 . -19.709 107.226 60.758 1.00 22.52 . 1 5582 139 . ATOM C CA HIS C 139 . -18.399 106.574 60.679 1.00 18.42 . 1 5583 139 . ATOM C C HIS C 139 . -17.335 107.470 61.292 1.00 18.27 . 1 5584 139 . ATOM O O HIS C 139 . -16.186 107.061 61.459 1.00 17.77 . 1 5585 139 . ATOM C CB HIS C 139 . -18.028 106.170 59.244 1.00 14.15 . 1 5586 139 . ATOM C CG HIS C 139 . -17.502 107.293 58.407 1.00 20.74 . 1 5587 139 . ATOM N ND1 HIS C 139 . -16.472 107.129 57.506 1.00 22.93 . 1 5588 139 . ATOM C CD2 HIS C 139 . -17.845 108.600 58.349 1.00 20.16 . 1 5589 139 . ATOM C CE1 HIS C 139 . -16.199 108.286 56.932 1.00 19.76 . 1 5590 139 . ATOM N NE2 HIS C 139 . -17.019 109.194 57.427 1.00 21.37 . 1 5591 140 . ATOM N N GLY C 140 . -17.731 108.700 61.619 1.00 17.15 . 1 5592 140 . ATOM C CA GLY C 140 . -16.825 109.641 62.254 1.00 15.87 . 1 5593 140 . ATOM C C GLY C 140 . -17.076 109.759 63.757 1.00 18.98 . 1 5594 140 . ATOM O O GLY C 140 . -16.524 110.649 64.418 1.00 17.73 . 1 5595 141 . ATOM N N MET C 141 . -17.871 108.835 64.307 1.00 17.57 . 1 5596 141 . ATOM C CA MET C 141 . -18.206 108.830 65.730 1.00 14.34 . 1 5597 141 . ATOM C C MET C 141 . -17.985 107.549 66.554 1.00 16.67 . 1 5598 141 . ATOM O O MET C 141 . -18.083 107.592 67.786 1.00 11.47 . 1 5599 141 . ATOM C CB MET C 141 . -19.682 109.172 65.887 1.00 12.60 . 1 5600 141 . ATOM C CG MET C 141 . -20.178 110.377 65.115 1.00 13.53 . 1 5601 141 . ATOM S SD MET C 141 . -21.975 110.467 65.241 1.00 12.26 . 1 5602 141 . ATOM C CE MET C 141 . -22.316 111.897 64.187 1.00 12.20 . 1 5603 142 . ATOM N N PRO C 142 . -17.626 106.415 65.919 1.00 18.81 . 1 5604 142 . ATOM C CA PRO C 142 . -17.441 105.178 66.689 1.00 14.84 . 1 5605 142 . ATOM C C PRO C 142 . -16.534 105.150 67.920 1.00 17.88 . 1 5606 142 . ATOM O O PRO C 142 . -16.845 104.444 68.884 1.00 17.32 . 1 5607 142 . ATOM C CB PRO C 142 . -17.023 104.177 65.617 1.00 12.86 . 1 5608 142 . ATOM C CG PRO C 142 . -16.252 105.005 64.680 1.00 21.21 . 1 5609 142 . ATOM C CD PRO C 142 . -17.155 106.212 64.540 1.00 22.83 . 1 5610 143 . ATOM N N LEU C 143 . -15.422 105.890 67.906 1.00 19.81 . 1 5611 143 . ATOM C CA LEU C 143 . -14.513 105.909 69.058 1.00 16.19 . 1 5612 143 . ATOM C C LEU C 143 . -15.118 106.680 70.242 1.00 18.16 . 1 5613 143 . ATOM O O LEU C 143 . -15.067 106.227 71.383 1.00 14.88 . 1 5614 143 . ATOM C CB LEU C 143 . -13.158 106.492 68.663 1.00 14.92 . 1 5615 143 . ATOM C CG LEU C 143 . -12.012 106.425 69.683 1.00 15.19 . 1 5616 143 . ATOM C CD1 LEU C 143 . -11.940 105.027 70.375 1.00 17.39 . 1 5617 143 . ATOM C CD2 LEU C 143 . -10.697 106.770 68.963 1.00 1.19 . 1 5618 144 . ATOM N N ALA C 144 . -15.711 107.837 69.970 1.00 21.56 . 1 5619 144 . ATOM C CA ALA C 144 . -16.340 108.611 71.035 1.00 22.64 . 1 5620 144 . ATOM C C ALA C 144 . -17.507 107.812 71.607 1.00 21.51 . 1 5621 144 . ATOM O O ALA C 144 . -17.627 107.673 72.818 1.00 19.80 . 1 5622 144 . ATOM C CB ALA C 144 . -16.836 109.954 70.513 1.00 18.93 . 1 5623 145 . ATOM N N ALA C 145 . -18.337 107.257 70.723 1.00 18.76 . 1 5624 145 . ATOM C CA ALA C 145 . -19.502 106.466 71.132 1.00 14.46 . 1 5625 145 . ATOM C C ALA C 145 . -19.087 105.310 72.016 1.00 17.74 . 1 5626 145 . ATOM O O ALA C 145 . -19.704 105.058 73.047 1.00 23.77 . 1 5627 145 . ATOM C CB ALA C 145 . -20.260 105.958 69.921 1.00 2.90 . 1 5628 146 . ATOM N N SER C 146 . -18.017 104.629 71.626 1.00 18.99 . 1 5629 146 . ATOM C CA SER C 146 . -17.504 103.504 72.389 1.00 17.60 . 1 5630 146 . ATOM C C SER C 146 . -16.943 103.962 73.728 1.00 17.92 . 1 5631 146 . ATOM O O SER C 146 . -16.874 103.182 74.675 1.00 25.60 . 1 5632 146 . ATOM C CB SER C 146 . -16.427 102.785 71.588 1.00 18.42 . 1 5633 146 . ATOM O OG SER C 146 . -16.995 102.216 70.428 1.00 17.44 . 1 5634 147 . ATOM N N LEU C 147 . -16.517 105.221 73.786 1.00 15.32 . 1 5635 147 . ATOM C CA LEU C 147 . -15.979 105.806 75.002 1.00 14.31 . 1 5636 147 . ATOM C C LEU C 147 . -17.140 106.312 75.878 1.00 18.33 . 1 5637 147 . ATOM O O LEU C 147 . -16.942 106.816 76.995 1.00 18.53 . 1 5638 147 . ATOM C CB LEU C 147 . -15.044 106.959 74.643 1.00 15.05 . 1 5639 147 . ATOM C CG LEU C 147 . -13.616 106.631 74.199 1.00 17.24 . 1 5640 147 . ATOM C CD1 LEU C 147 . -12.861 107.918 73.801 1.00 16.61 . 1 5641 147 . ATOM C CD2 LEU C 147 . -12.877 105.925 75.315 1.00 11.33 . 1 5642 148 . ATOM N N GLY C 148 . -18.355 106.139 75.372 1.00 16.59 . 1 5643 148 . ATOM C CA GLY C 148 . -19.525 106.581 76.098 1.00 18.30 . 1 5644 148 . ATOM C C GLY C 148 . -19.992 107.985 75.746 1.00 18.02 . 1 5645 148 . ATOM O O GLY C 148 . -20.835 108.526 76.442 1.00 22.45 . 1 5646 149 . ATOM N N PHE C 149 . -19.497 108.557 74.650 1.00 15.23 . 1 5647 149 . ATOM C CA PHE C 149 . -19.900 109.900 74.253 1.00 13.40 . 1 5648 149 . ATOM C C PHE C 149 . -20.679 109.972 72.954 1.00 20.39 . 1 5649 149 . ATOM O O PHE C 149 . -20.129 109.733 71.872 1.00 23.00 . 1 5650 149 . ATOM C CB PHE C 149 . -18.683 110.814 74.171 1.00 14.85 . 1 5651 149 . ATOM C CG PHE C 149 . -17.935 110.910 75.445 1.00 16.12 . 1 5652 149 . ATOM C CD1 PHE C 149 . -16.959 109.969 75.763 1.00 24.69 . 1 5653 149 . ATOM C CD2 PHE C 149 . -18.263 111.874 76.377 1.00 17.60 . 1 5654 149 . ATOM C CE1 PHE C 149 . -16.320 109.984 77.014 1.00 20.98 . 1 5655 149 . ATOM C CE2 PHE C 149 . -17.642 111.906 77.617 1.00 14.09 . 1 5656 149 . ATOM C CZ PHE C 149 . -16.668 110.956 77.940 1.00 16.32 . 1 5657 150 . ATOM N N GLY C 150 . -21.943 110.379 73.072 1.00 23.75 . 1 5658 150 . ATOM C CA GLY C 150 . -22.812 110.499 71.912 1.00 22.40 . 1 5659 150 . ATOM C C GLY C 150 . -24.252 110.054 72.127 1.00 23.88 . 1 5660 150 . ATOM O O GLY C 150 . -24.714 109.875 73.266 1.00 29.09 . 1 5661 151 . ATOM N N HIS C 151 . -24.965 109.872 71.020 1.00 21.27 . 1 5662 151 . ATOM C CA HIS C 151 . -26.346 109.443 71.063 1.00 24.41 . 1 5663 151 . ATOM C C HIS C 151 . -26.456 108.044 71.686 1.00 26.67 . 1 5664 151 . ATOM O O HIS C 151 . -25.721 107.117 71.338 1.00 28.11 . 1 5665 151 . ATOM C CB HIS C 151 . -26.925 109.464 69.660 1.00 29.35 . 1 5666 151 . ATOM C CG HIS C 151 . -28.407 109.339 69.632 1.00 31.15 . 1 5667 151 . ATOM N ND1 HIS C 151 . -29.053 108.151 69.888 1.00 31.26 . 1 5668 151 . ATOM C CD2 HIS C 151 . -29.373 110.254 69.392 1.00 26.73 . 1 5669 151 . ATOM C CE1 HIS C 151 . -30.359 108.338 69.809 1.00 34.87 . 1 5670 151 . ATOM N NE2 HIS C 151 . -30.579 109.606 69.508 1.00 32.09 . 1 5671 152 . ATOM N N PRO C 152 . -27.365 107.893 72.647 1.00 27.14 . 1 5672 152 . ATOM C CA PRO C 152 . -27.580 106.625 73.335 1.00 20.50 . 1 5673 152 . ATOM C C PRO C 152 . -27.824 105.478 72.376 1.00 18.15 . 1 5674 152 . ATOM O O PRO C 152 . -27.528 104.335 72.712 1.00 21.06 . 1 5675 152 . ATOM C CB PRO C 152 . -28.800 106.914 74.216 1.00 19.74 . 1 5676 152 . ATOM C CG PRO C 152 . -29.517 107.993 73.473 1.00 29.19 . 1 5677 152 . ATOM C CD PRO C 152 . -28.380 108.883 73.041 1.00 29.00 . 1 5678 153 . ATOM N N ALA C 153 . -28.360 105.776 71.191 1.00 11.87 . 1 5679 153 . ATOM C CA ALA C 153 . -28.627 104.739 70.205 1.00 15.74 . 1 5680 153 . ATOM C C ALA C 153 . -27.312 104.092 69.779 1.00 16.88 . 1 5681 153 . ATOM O O ALA C 153 . -27.274 102.936 69.324 1.00 23.97 . 1 5682 153 . ATOM C CB ALA C 153 . -29.357 105.307 69.009 1.00 12.53 . 1 5683 154 . ATOM N N LEU C 154 . -26.233 104.844 69.951 1.00 8.64 . 1 5684 154 . ATOM C CA LEU C 154 . -24.915 104.351 69.626 1.00 18.07 . 1 5685 154 . ATOM C C LEU C 154 . -24.105 103.949 70.859 1.00 21.57 . 1 5686 154 . ATOM O O LEU C 154 . -23.387 102.933 70.846 1.00 24.10 . 1 5687 154 . ATOM C CB LEU C 154 . -24.165 105.392 68.818 1.00 19.62 . 1 5688 154 . ATOM C CG LEU C 154 . -24.840 105.728 67.493 1.00 16.58 . 1 5689 154 . ATOM C CD1 LEU C 154 . -24.029 106.818 66.870 1.00 7.42 . 1 5690 154 . ATOM C CD2 LEU C 154 . -24.959 104.498 66.565 1.00 1.97 . 1 5691 155 . ATOM N N THR C 155 . -24.271 104.706 71.940 1.00 20.57 . 1 5692 155 . ATOM C CA THR C 155 . -23.545 104.432 73.172 1.00 22.61 . 1 5693 155 . ATOM C C THR C 155 . -24.042 103.242 73.965 1.00 19.39 . 1 5694 155 . ATOM O O THR C 155 . -23.295 102.695 74.783 1.00 21.07 . 1 5695 155 . ATOM C CB THR C 155 . -23.533 105.643 74.113 1.00 25.28 . 1 5696 155 . ATOM O OG1 THR C 155 . -24.872 105.952 74.507 1.00 33.99 . 1 5697 155 . ATOM C CG2 THR C 155 . -22.914 106.840 73.428 1.00 18.37 . 1 5698 156 . ATOM N N GLN C 156 . -25.291 102.844 73.741 1.00 18.07 . 1 5699 156 . ATOM C CA GLN C 156 . -25.863 101.722 74.476 1.00 15.26 . 1 5700 156 . ATOM C C GLN C 156 . -25.910 100.380 73.778 1.00 16.62 . 1 5701 156 . ATOM O O GLN C 156 . -26.518 99.442 74.293 1.00 26.05 . 1 5702 156 . ATOM C CB GLN C 156 . -27.253 102.074 74.990 1.00 19.36 . 1 5703 156 . ATOM C CG GLN C 156 . -27.300 103.305 75.877 1.00 17.76 . 1 5704 156 . ATOM C CD GLN C 156 . -26.281 103.277 77.012 1.00 28.12 . 1 5705 156 . ATOM O OE1 GLN C 156 . -25.496 104.212 77.160 1.00 31.54 . 1 5706 156 . ATOM N NE2 GLN C 156 . -26.309 102.219 77.834 1.00 26.39 . 1 5707 157 . ATOM N N ILE C 157 . -25.243 100.271 72.634 1.00 20.58 . 1 5708 157 . ATOM C CA ILE C 157 . -25.201 99.020 71.870 1.00 18.75 . 1 5709 157 . ATOM C C ILE C 157 . -24.666 97.923 72.783 1.00 17.10 . 1 5710 157 . ATOM O O ILE C 157 . -23.654 98.112 73.454 1.00 21.83 . 1 5711 157 . ATOM C CB ILE C 157 . -24.290 99.175 70.627 1.00 23.49 . 1 5712 157 . ATOM C CG1 ILE C 157 . -24.796 100.321 69.745 1.00 20.25 . 1 5713 157 . ATOM C CG2 ILE C 157 . -24.233 97.878 69.828 1.00 23.73 . 1 5714 157 . ATOM C CD1 ILE C 157 . -25.980 99.978 68.883 1.00 22.69 . 1 5715 158 . ATOM N N GLY C 158 . -25.350 96.785 72.822 1.00 13.91 . 1 5716 158 . ATOM C CA GLY C 158 . -24.920 95.701 73.694 1.00 19.75 . 1 5717 158 . ATOM C C GLY C 158 . -25.458 95.793 75.126 1.00 19.84 . 1 5718 158 . ATOM O O GLY C 158 . -25.185 94.905 75.951 1.00 27.50 . 1 5719 159 . ATOM N N GLY C 159 . -26.213 96.858 75.417 1.00 14.76 . 1 5720 159 . ATOM C CA GLY C 159 . -26.784 97.060 76.733 1.00 17.39 . 1 5721 159 . ATOM C C GLY C 159 . -25.831 97.504 77.833 1.00 22.08 . 1 5722 159 . ATOM O O GLY C 159 . -26.069 97.212 79.017 1.00 22.06 . 1 5723 160 . ATOM N N TYR C 160 . -24.737 98.172 77.467 1.00 16.51 . 1 5724 160 . ATOM C CA TYR C 160 . -23.773 98.639 78.469 1.00 16.47 . 1 5725 160 . ATOM C C TYR C 160 . -22.920 99.733 77.911 1.00 14.60 . 1 5726 160 . ATOM O O TYR C 160 . -22.877 99.928 76.698 1.00 11.82 . 1 5727 160 . ATOM C CB TYR C 160 . -22.878 97.511 78.984 1.00 11.47 . 1 5728 160 . ATOM C CG TYR C 160 . -21.890 96.969 77.983 1.00 14.58 . 1 5729 160 . ATOM C CD1 TYR C 160 . -22.297 96.085 76.977 1.00 13.35 . 1 5730 160 . ATOM C CD2 TYR C 160 . -20.529 97.281 78.076 1.00 11.97 . 1 5731 160 . ATOM C CE1 TYR C 160 . -21.383 95.529 76.108 1.00 7.81 . 1 5732 160 . ATOM C CE2 TYR C 160 . -19.616 96.724 77.204 1.00 7.75 . 1 5733 160 . ATOM C CZ TYR C 160 . -20.054 95.848 76.232 1.00 10.76 . 1 5734 160 . ATOM O OH TYR C 160 . -19.155 95.266 75.385 1.00 24.58 . 1 5735 161 . ATOM N N SER C 161 . -22.286 100.479 78.811 1.00 15.81 . 1 5736 161 . ATOM C CA SER C 161 . -21.416 101.591 78.424 1.00 17.01 . 1 5737 161 . ATOM C C SER C 161 . -20.616 102.120 79.614 1.00 16.43 . 1 5738 161 . ATOM O O SER C 161 . -21.059 102.057 80.759 1.00 21.76 . 1 5739 161 . ATOM C CB SER C 161 . -22.240 102.730 77.826 1.00 13.95 . 1 5740 161 . ATOM O OG SER C 161 . -23.117 103.254 78.792 1.00 25.40 . 1 5741 162 . ATOM N N PRO C 162 . -19.410 102.633 79.355 1.00 18.05 . 1 5742 162 . ATOM C CA PRO C 162 . -18.806 102.719 78.022 1.00 18.92 . 1 5743 162 . ATOM C C PRO C 162 . -18.130 101.397 77.752 1.00 16.31 . 1 5744 162 . ATOM O O PRO C 162 . -18.081 100.542 78.629 1.00 15.97 . 1 5745 162 . ATOM C CB PRO C 162 . -17.776 103.831 78.202 1.00 12.40 . 1 5746 162 . ATOM C CG PRO C 162 . -17.262 103.564 79.580 1.00 8.63 . 1 5747 162 . ATOM C CD PRO C 162 . -18.537 103.259 80.369 1.00 13.94 . 1 5748 163 . ATOM N N LYS C 163 . -17.642 101.200 76.537 1.00 21.27 . 1 5749 163 . ATOM C CA LYS C 163 . -16.957 99.944 76.240 1.00 21.32 . 1 5750 163 . ATOM C C LYS C 163 . -15.499 99.980 76.677 1.00 20.69 . 1 5751 163 . ATOM O O LYS C 163 . -14.974 98.980 77.154 1.00 25.13 . 1 5752 163 . ATOM C CB LYS C 163 . -17.057 99.581 74.758 1.00 14.16 . 1 5753 163 . ATOM C CG LYS C 163 . -18.357 98.915 74.382 1.00 18.62 . 1 5754 163 . ATOM C CD LYS C 163 . -19.557 99.839 74.515 1.00 15.43 . 1 5755 163 . ATOM C CE LYS C 163 . -20.802 99.132 74.056 1.00 15.29 . 1 5756 163 . ATOM N NZ LYS C 163 . -21.943 100.057 74.045 1.00 22.91 . 1 5757 164 . ATOM N N ILE C 164 . -14.889 101.161 76.601 1.00 21.27 . 1 5758 164 . ATOM C CA ILE C 164 . -13.479 101.354 76.935 1.00 16.64 . 1 5759 164 . ATOM C C ILE C 164 . -13.277 102.685 77.654 1.00 19.62 . 1 5760 164 . ATOM O O ILE C 164 . -14.178 103.532 77.689 1.00 19.03 . 1 5761 164 . ATOM C CB ILE C 164 . -12.638 101.382 75.630 1.00 18.35 . 1 5762 164 . ATOM C CG1 ILE C 164 . -13.319 102.330 74.628 1.00 18.91 . 1 5763 164 . ATOM C CG2 ILE C 164 . -12.512 99.972 75.031 1.00 11.28 . 1 5764 164 . ATOM C CD1 ILE C 164 . -12.675 102.430 73.301 1.00 22.04 . 1 5765 165 . ATOM N N LYS C 165 . -12.080 102.861 78.210 1.00 23.35 . 1 5766 165 . ATOM C CA LYS C 165 . -11.689 104.083 78.920 1.00 19.39 . 1 5767 165 . ATOM C C LYS C 165 . -10.676 104.811 78.042 1.00 21.49 . 1 5768 165 . ATOM O O LYS C 165 . -9.844 104.171 77.387 1.00 31.25 . 1 5769 165 . ATOM C CB LYS C 165 . -11.061 103.729 80.275 1.00 20.28 . 1 5770 165 . ATOM C CG LYS C 165 . -12.034 103.053 81.259 1.00 16.24 . 1 5771 165 . ATOM C CD LYS C 165 . -11.348 102.715 82.576 1.00 22.20 . 1 5772 165 . ATOM C CE LYS C 165 . -12.152 101.698 83.410 1.00 31.43 . 1 5773 165 . ATOM N NZ LYS C 165 . -11.956 100.236 83.032 1.00 25.96 . 1 5774 166 . ATOM N N PRO C 166 . -10.708 106.157 78.037 1.00 19.17 . 1 5775 166 . ATOM C CA PRO C 166 . -9.809 107.010 77.243 1.00 15.68 . 1 5776 166 . ATOM C C PRO C 166 . -8.329 106.728 77.447 1.00 17.19 . 1 5777 166 . ATOM O O PRO C 166 . -7.534 106.781 76.507 1.00 24.51 . 1 5778 166 . ATOM C CB PRO C 166 . -10.154 108.413 77.730 1.00 19.22 . 1 5779 166 . ATOM C CG PRO C 166 . -11.595 108.292 78.157 1.00 14.99 . 1 5780 166 . ATOM C CD PRO C 166 . -11.585 106.980 78.889 1.00 16.56 . 1 5781 167 . ATOM N N GLU C 167 . -7.963 106.425 78.683 1.00 15.27 . 1 5782 167 . ATOM C CA GLU C 167 . -6.580 106.142 79.031 1.00 14.46 . 1 5783 167 . ATOM C C GLU C 167 . -6.068 104.826 78.473 1.00 17.10 . 1 5784 167 . ATOM O O GLU C 167 . -4.889 104.487 78.614 1.00 14.40 . 1 5785 167 . ATOM C CB GLU C 167 . -6.441 106.116 80.539 1.00 12.55 . 1 5786 167 . ATOM C CG GLU C 167 . -7.238 105.014 81.191 1.00 15.20 . 1 5787 167 . ATOM C CD GLU C 167 . -8.520 105.502 81.783 1.00 20.98 . 1 5788 167 . ATOM O OE1 GLU C 167 . -9.136 106.446 81.230 1.00 25.22 . 1 5789 167 . ATOM O OE2 GLU C 167 . -8.908 104.935 82.823 1.00 25.61 . 1 5790 168 . ATOM N N HIS C 168 . -6.969 104.064 77.877 1.00 21.76 . 1 5791 168 . ATOM C CA HIS C 168 . -6.601 102.777 77.326 1.00 22.47 . 1 5792 168 . ATOM C C HIS C 168 . -6.622 102.812 75.813 1.00 21.30 . 1 5793 168 . ATOM O O HIS C 168 . -6.525 101.784 75.162 1.00 21.07 . 1 5794 168 . ATOM C CB HIS C 168 . -7.552 101.727 77.882 1.00 26.29 . 1 5795 168 . ATOM C CG HIS C 168 . -7.419 101.531 79.360 1.00 25.42 . 1 5796 168 . ATOM N ND1 HIS C 168 . -8.426 101.009 80.138 1.00 25.92 . 1 5797 168 . ATOM C CD2 HIS C 168 . -6.385 101.779 80.198 1.00 26.50 . 1 5798 168 . ATOM C CE1 HIS C 168 . -8.019 100.940 81.393 1.00 29.77 . 1 5799 168 . ATOM N NE2 HIS C 168 . -6.784 101.402 81.457 1.00 32.07 . 1 5800 169 . ATOM N N VAL C 169 . -6.698 104.024 75.266 1.00 24.27 . 1 5801 169 . ATOM C CA VAL C 169 . -6.736 104.239 73.820 1.00 20.72 . 1 5802 169 . ATOM C C VAL C 169 . -5.465 104.909 73.276 1.00 19.73 . 1 5803 169 . ATOM O O VAL C 169 . -4.904 105.820 73.899 1.00 18.77 . 1 5804 169 . ATOM C CB VAL C 169 . -7.985 105.087 73.426 1.00 14.43 . 1 5805 169 . ATOM C CG1 VAL C 169 . -8.010 105.386 71.939 1.00 11.66 . 1 5806 169 . ATOM C CG2 VAL C 169 . -9.241 104.348 73.816 1.00 15.57 . 1 5807 170 . ATOM N N VAL C 170 . -4.984 104.402 72.142 1.00 17.59 . 1 5808 170 . ATOM C CA VAL C 170 . -3.823 104.966 71.467 1.00 16.13 . 1 5809 170 . ATOM C C VAL C 170 . -4.178 105.157 69.980 1.00 18.65 . 1 5810 170 . ATOM O O VAL C 170 . -4.560 104.212 69.280 1.00 16.45 . 1 5811 170 . ATOM C CB VAL C 170 . -2.553 104.090 71.608 1.00 15.18 . 1 5812 170 . ATOM C CG1 VAL C 170 . -1.376 104.742 70.897 1.00 13.02 . 1 5813 170 . ATOM C CG2 VAL C 170 . -2.210 103.887 73.061 1.00 20.21 . 1 5814 171 . ATOM N N LEU C 171 . -4.119 106.411 69.536 1.00 18.91 . 1 5815 171 . ATOM C CA LEU C 171 . -4.405 106.787 68.155 1.00 16.66 . 1 5816 171 . ATOM C C LEU C 171 . -3.092 106.854 67.404 1.00 13.63 . 1 5817 171 . ATOM O O LEU C 171 . -2.119 107.382 67.926 1.00 17.34 . 1 5818 171 . ATOM C CB LEU C 171 . -5.094 108.162 68.113 1.00 15.32 . 1 5819 171 . ATOM C CG LEU C 171 . -6.592 108.240 68.436 1.00 15.24 . 1 5820 171 . ATOM C CD1 LEU C 171 . -7.017 109.667 68.731 1.00 18.74 . 1 5821 171 . ATOM C CD2 LEU C 171 . -7.378 107.705 67.260 1.00 22.18 . 1 5822 172 . ATOM N N ILE C 172 . -3.055 106.285 66.203 1.00 15.51 . 1 5823 172 . ATOM C CA ILE C 172 . -1.839 106.295 65.385 1.00 15.65 . 1 5824 172 . ATOM C C ILE C 172 . -2.135 106.616 63.930 1.00 17.68 . 1 5825 172 . ATOM O O ILE C 172 . -3.040 106.025 63.315 1.00 15.38 . 1 5826 172 . ATOM C CB ILE C 172 . -1.099 104.939 65.409 1.00 15.56 . 1 5827 172 . ATOM C CG1 ILE C 172 . -0.743 104.548 66.844 1.00 11.01 . 1 5828 172 . ATOM C CG2 ILE C 172 . 0.149 105.015 64.529 1.00 9.13 . 1 5829 172 . ATOM C CD1 ILE C 172 . -0.144 103.201 66.975 1.00 14.86 . 1 5830 173 . ATOM N N GLY C 173 . -1.354 107.557 63.403 1.00 15.61 . 1 5831 173 . ATOM C CA GLY C 173 . -1.454 107.970 62.015 1.00 8.84 . 1 5832 173 . ATOM C C GLY C 173 . -2.376 109.128 61.769 1.00 14.88 . 1 5833 173 . ATOM O O GLY C 173 . -2.610 109.487 60.619 1.00 18.09 . 1 5834 174 . ATOM N N VAL C 174 . -2.875 109.737 62.839 1.00 16.00 . 1 5835 174 . ATOM C CA VAL C 174 . -3.818 110.843 62.707 1.00 14.46 . 1 5836 174 . ATOM C C VAL C 174 . -3.262 112.062 61.994 1.00 15.33 . 1 5837 174 . ATOM O O VAL C 174 . -2.148 112.504 62.265 1.00 12.46 . 1 5838 174 . ATOM C CB VAL C 174 . -4.393 111.268 64.076 1.00 17.59 . 1 5839 174 . ATOM C CG1 VAL C 174 . -5.424 112.398 63.898 1.00 9.66 . 1 5840 174 . ATOM C CG2 VAL C 174 . -5.027 110.069 64.771 1.00 16.87 . 1 5841 175 . ATOM N N ARG C 175 . -4.055 112.615 61.086 1.00 16.73 . 1 5842 175 . ATOM C CA ARG C 175 . -3.623 113.780 60.340 1.00 18.68 . 1 5843 175 . ATOM C C ARG C 175 . -4.829 114.596 59.880 1.00 25.12 . 1 5844 175 . ATOM O O ARG C 175 . -4.679 115.543 59.097 1.00 29.80 . 1 5845 175 . ATOM C CB ARG C 175 . -2.761 113.354 59.146 1.00 13.18 . 1 5846 175 . ATOM C CG ARG C 175 . -3.553 112.797 57.984 1.00 17.64 . 1 5847 175 . ATOM C CD ARG C 175 . -2.684 112.059 56.966 1.00 10.97 . 1 5848 175 . ATOM N NE ARG C 175 . -2.577 110.667 57.336 1.00 13.15 . 1 5849 175 . ATOM C CZ ARG C 175 . -2.996 109.650 56.592 1.00 19.84 . 1 5850 175 . ATOM N NH1 ARG C 175 . -3.542 109.847 55.406 1.00 14.10 . 1 5851 175 . ATOM N NH2 ARG C 175 . -2.922 108.424 57.084 1.00 23.74 . 1 5852 176 . ATOM N N SER C 176 . -6.018 114.249 60.372 1.00 20.76 . 1 5853 176 . ATOM C CA SER C 176 . -7.215 114.987 59.998 1.00 18.92 . 1 5854 176 . ATOM C C SER C 176 . -8.246 114.949 61.109 1.00 21.81 . 1 5855 176 . ATOM O O SER C 176 . -9.074 114.045 61.167 1.00 24.71 . 1 5856 176 . ATOM C CB SER C 176 . -7.808 114.433 58.707 1.00 20.60 . 1 5857 176 . ATOM O OG SER C 176 . -9.022 115.093 58.380 1.00 24.96 . 1 5858 177 . ATOM N N LEU C 177 . -8.209 115.965 61.967 1.00 22.43 . 1 5859 177 . ATOM C CA LEU C 177 . -9.119 116.072 63.112 1.00 21.97 . 1 5860 177 . ATOM C C LEU C 177 . -9.956 117.331 63.061 1.00 17.96 . 1 5861 177 . ATOM O O LEU C 177 . -9.448 118.404 62.752 1.00 18.74 . 1 5862 177 . ATOM C CB LEU C 177 . -8.328 116.125 64.427 1.00 18.74 . 1 5863 177 . ATOM C CG LEU C 177 . -7.567 114.932 64.970 1.00 8.47 . 1 5864 177 . ATOM C CD1 LEU C 177 . -6.781 115.399 66.164 1.00 15.11 . 1 5865 177 . ATOM C CD2 LEU C 177 . -8.538 113.866 65.356 1.00 18.86 . 1 5866 178 . ATOM N N ASP C 178 . -11.233 117.208 63.387 1.00 20.35 . 1 5867 178 . ATOM C CA ASP C 178 . -12.099 118.380 63.421 1.00 19.56 . 1 5868 178 . ATOM C C ASP C 178 . -11.769 119.078 64.733 1.00 24.49 . 1 5869 178 . ATOM O O ASP C 178 . -11.174 118.472 65.632 1.00 24.48 . 1 5870 178 . ATOM C CB ASP C 178 . -13.572 117.977 63.371 1.00 17.29 . 1 5871 178 . ATOM C CG ASP C 178 . -13.960 117.364 62.042 1.00 21.08 . 1 5872 178 . ATOM O OD1 ASP C 178 . -13.765 118.042 61.009 1.00 20.03 . 1 5873 178 . ATOM O OD2 ASP C 178 . -14.457 116.214 62.024 1.00 23.77 . 1 5874 179 . ATOM N N GLU C 179 . -12.090 120.364 64.815 1.00 29.00 . 1 5875 179 . ATOM C CA GLU C 179 . -11.814 121.142 66.015 1.00 28.05 . 1 5876 179 . ATOM C C GLU C 179 . -12.389 120.512 67.264 1.00 24.64 . 1 5877 179 . ATOM O O GLU C 179 . -11.683 120.380 68.265 1.00 21.80 . 1 5878 179 . ATOM C CB GLU C 179 . -12.339 122.567 65.858 1.00 33.29 . 1 5879 179 . ATOM C CG GLU C 179 . -11.424 123.435 65.039 1.00 42.05 . 1 5880 179 . ATOM C CD GLU C 179 . -10.007 123.444 65.597 1.00 49.36 . 1 5881 179 . ATOM O OE1 GLU C 179 . -9.853 123.611 66.841 1.00 50.57 . 1 5882 179 . ATOM O OE2 GLU C 179 . -9.057 123.270 64.791 1.00 47.73 . 1 5883 180 . ATOM N N GLY C 180 . -13.649 120.081 67.172 1.00 24.18 . 1 5884 180 . ATOM C CA GLY C 180 . -14.318 119.464 68.301 1.00 27.89 . 1 5885 180 . ATOM C C GLY C 180 . -13.578 118.245 68.781 1.00 27.44 . 1 5886 180 . ATOM O O GLY C 180 . -13.467 118.012 69.992 1.00 28.00 . 1 5887 181 . ATOM N N GLU C 181 . -13.062 117.483 67.818 1.00 25.22 . 1 5888 181 . ATOM C CA GLU C 181 . -12.304 116.279 68.109 1.00 22.01 . 1 5889 181 . ATOM C C GLU C 181 . -10.968 116.596 68.752 1.00 20.79 . 1 5890 181 . ATOM O O GLU C 181 . -10.508 115.834 69.590 1.00 26.97 . 1 5891 181 . ATOM C CB GLU C 181 . -12.034 115.485 66.844 1.00 23.00 . 1 5892 181 . ATOM C CG GLU C 181 . -13.247 115.032 66.082 1.00 27.55 . 1 5893 181 . ATOM C CD GLU C 181 . -12.847 114.166 64.918 1.00 32.18 . 1 5894 181 . ATOM O OE1 GLU C 181 . -12.538 114.708 63.835 1.00 33.97 . 1 5895 181 . ATOM O OE2 GLU C 181 . -12.786 112.938 65.104 1.00 36.08 . 1 5896 182 . ATOM N N LYS C 182 . -10.317 117.682 68.334 1.00 20.96 . 1 5897 182 . ATOM C CA LYS C 182 . -9.012 118.058 68.897 1.00 20.94 . 1 5898 182 . ATOM C C LYS C 182 . -9.183 118.371 70.367 1.00 18.35 . 1 5899 182 . ATOM O O LYS C 182 . -8.361 118.012 71.209 1.00 17.03 . 1 5900 182 . ATOM C CB LYS C 182 . -8.445 119.272 68.178 1.00 21.72 . 1 5901 182 . ATOM C CG LYS C 182 . -7.959 118.974 66.785 1.00 24.67 . 1 5902 182 . ATOM C CD LYS C 182 . -7.439 120.226 66.115 1.00 19.03 . 1 5903 182 . ATOM C CE LYS C 182 . -6.648 119.877 64.872 1.00 17.81 . 1 5904 182 . ATOM N NZ LYS C 182 . -6.047 121.092 64.298 1.00 27.77 . 1 5905 183 . ATOM N N LYS C 183 . -10.300 119.016 70.657 1.00 16.14 . 1 5906 183 . ATOM C CA LYS C 183 . -10.659 119.385 72.010 1.00 21.93 . 1 5907 183 . ATOM C C LYS C 183 . -10.963 118.115 72.813 1.00 24.83 . 1 5908 183 . ATOM O O LYS C 183 . -10.464 117.955 73.921 1.00 25.93 . 1 5909 183 . ATOM C CB LYS C 183 . -11.866 120.326 71.957 1.00 23.77 . 1 5910 183 . ATOM C CG LYS C 183 . -12.440 120.703 73.300 1.00 34.72 . 1 5911 183 . ATOM C CD LYS C 183 . -13.711 121.557 73.132 1.00 36.59 . 1 5912 183 . ATOM C CE LYS C 183 . -14.386 121.887 74.475 1.00 30.18 . 1 5913 183 . ATOM N NZ LYS C 183 . -13.579 122.842 75.311 1.00 38.59 . 1 5914 184 . ATOM N N PHE C 184 . -11.734 117.197 72.217 1.00 26.02 . 1 5915 184 . ATOM C CA PHE C 184 . -12.112 115.932 72.853 1.00 20.92 . 1 5916 184 . ATOM C C PHE C 184 . -10.875 115.143 73.264 1.00 22.95 . 1 5917 184 . ATOM O O PHE C 184 . -10.745 114.717 74.410 1.00 20.54 . 1 5918 184 . ATOM C CB PHE C 184 . -12.958 115.090 71.888 1.00 16.08 . 1 5919 184 . ATOM C CG PHE C 184 . -13.449 113.773 72.473 1.00 15.82 . 1 5920 184 . ATOM C CD1 PHE C 184 . -12.625 112.644 72.493 1.00 14.87 . 1 5921 184 . ATOM C CD2 PHE C 184 . -14.748 113.650 72.951 1.00 7.61 . 1 5922 184 . ATOM C CE1 PHE C 184 . -13.100 111.414 72.974 1.00 14.54 . 1 5923 184 . ATOM C CE2 PHE C 184 . -15.234 112.422 73.437 1.00 11.25 . 1 5924 184 . ATOM C CZ PHE C 184 . -14.415 111.307 73.447 1.00 13.59 . 1 5925 185 . ATOM N N ILE C 185 . -9.975 114.950 72.306 1.00 25.07 . 1 5926 185 . ATOM C CA ILE C 185 . -8.739 114.210 72.534 1.00 23.27 . 1 5927 185 . ATOM C C ILE C 185 . -7.946 114.850 73.647 1.00 22.83 . 1 5928 185 . ATOM O O ILE C 185 . -7.536 114.167 74.569 1.00 20.49 . 1 5929 185 . ATOM C CB ILE C 185 . -7.881 114.121 71.252 1.00 16.10 . 1 5930 185 . ATOM C CG1 ILE C 185 . -8.572 113.222 70.226 1.00 19.49 . 1 5931 185 . ATOM C CG2 ILE C 185 . -6.530 113.541 71.564 1.00 15.75 . 1 5932 185 . ATOM C CD1 ILE C 185 . -7.987 113.314 68.841 1.00 23.50 . 1 5933 186 . ATOM N N ARG C 186 . -7.805 116.173 73.593 1.00 29.63 . 1 5934 186 . ATOM C CA ARG C 186 . -7.054 116.921 74.608 1.00 29.27 . 1 5935 186 . ATOM C C ARG C 186 . -7.637 116.767 75.987 1.00 27.83 . 1 5936 186 . ATOM O O ARG C 186 . -6.923 116.509 76.949 1.00 29.05 . 1 5937 186 . ATOM C CB ARG C 186 . -7.023 118.416 74.299 1.00 33.49 . 1 5938 186 . ATOM C CG ARG C 186 . -5.956 118.829 73.312 1.00 37.63 . 1 5939 186 . ATOM C CD ARG C 186 . -5.699 120.308 73.373 1.00 39.57 . 1 5940 186 . ATOM N NE ARG C 186 . -6.926 121.067 73.173 1.00 42.21 . 1 5941 186 . ATOM C CZ ARG C 186 . -7.375 121.457 71.986 1.00 42.50 . 1 5942 186 . ATOM N NH1 ARG C 186 . -6.696 121.158 70.872 1.00 35.98 . 1 5943 186 . ATOM N NH2 ARG C 186 . -8.502 122.160 71.921 1.00 43.21 . 1 5944 187 . ATOM N N GLU C 187 . -8.949 116.919 76.071 1.00 28.56 . 1 5945 187 . ATOM C CA GLU C 187 . -9.653 116.826 77.338 1.00 29.90 . 1 5946 187 . ATOM C C GLU C 187 . -9.857 115.416 77.890 1.00 29.36 . 1 5947 187 . ATOM O O GLU C 187 . -9.781 115.232 79.097 1.00 34.56 . 1 5948 187 . ATOM C CB GLU C 187 . -10.981 117.573 77.256 1.00 29.84 . 1 5949 187 . ATOM C CG GLU C 187 . -10.806 119.034 76.862 1.00 33.20 . 1 5950 187 . ATOM C CD GLU C 187 . -12.116 119.799 76.806 1.00 42.35 . 1 5951 187 . ATOM O OE1 GLU C 187 . -13.195 119.153 76.781 1.00 47.28 . 1 5952 187 . ATOM O OE2 GLU C 187 . -12.060 121.053 76.788 1.00 44.65 . 1 5953 188 . ATOM N N LYS C 188 . -10.126 114.425 77.040 1.00 24.63 . 1 5954 188 . ATOM C CA LYS C 188 . -10.297 113.067 77.546 1.00 22.09 . 1 5955 188 . ATOM C C LYS C 188 . -8.923 112.470 77.818 1.00 24.61 . 1 5956 188 . ATOM O O LYS C 188 . -8.813 111.371 78.368 1.00 28.30 . 1 5957 188 . ATOM C CB LYS C 188 . -11.041 112.168 76.565 1.00 21.47 . 1 5958 188 . ATOM C CG LYS C 188 . -12.325 112.746 76.039 1.00 27.66 . 1 5959 188 . ATOM C CD LYS C 188 . -13.339 113.069 77.105 1.00 29.37 . 1 5960 188 . ATOM C CE LYS C 188 . -14.541 113.747 76.448 1.00 32.67 . 1 5961 188 . ATOM N NZ LYS C 188 . -15.567 114.265 77.397 1.00 42.33 . 1 5962 189 . ATOM N N GLY C 189 . -7.875 113.192 77.428 1.00 23.18 . 1 5963 189 . ATOM C CA GLY C 189 . -6.514 112.709 77.633 1.00 24.48 . 1 5964 189 . ATOM C C GLY C 189 . -6.163 111.429 76.882 1.00 22.03 . 1 5965 189 . ATOM O O GLY C 189 . -5.527 110.524 77.441 1.00 27.12 . 1 5966 190 . ATOM N N ILE C 190 . -6.590 111.347 75.621 1.00 18.25 . 1 5967 190 . ATOM C CA ILE C 190 . -6.332 110.178 74.790 1.00 15.15 . 1 5968 190 . ATOM C C ILE C 190 . -4.935 110.257 74.184 1.00 17.03 . 1 5969 190 . ATOM O O ILE C 190 . -4.510 111.317 73.699 1.00 12.61 . 1 5970 190 . ATOM C CB ILE C 190 . -7.387 110.043 73.683 1.00 6.84 . 1 5971 190 . ATOM C CG1 ILE C 190 . -8.756 109.812 74.318 1.00 13.24 . 1 5972 190 . ATOM C CG2 ILE C 190 . -7.045 108.898 72.764 1.00 9.65 . 1 5973 190 . ATOM C CD1 ILE C 190 . -9.928 110.021 73.388 1.00 14.47 . 1 5974 191 . ATOM N N LYS C 191 . -4.213 109.140 74.263 1.00 15.60 . 1 5975 191 . ATOM C CA LYS C 191 . -2.864 109.057 73.720 1.00 15.05 . 1 5976 191 . ATOM C C LYS C 191 . -2.976 109.095 72.195 1.00 21.33 . 1 5977 191 . ATOM O O LYS C 191 . -3.806 108.392 71.613 1.00 23.44 . 1 5978 191 . ATOM C CB LYS C 191 . -2.189 107.766 74.178 1.00 4.76 . 1 5979 191 . ATOM C CG LYS C 191 . -0.686 107.814 74.086 1.00 8.59 . 1 5980 191 . ATOM C CD LYS C 191 . -0.081 106.523 74.608 1.00 21.43 . 1 5981 191 . ATOM C CE LYS C 191 . 1.440 106.562 74.594 1.00 26.32 . 1 5982 191 . ATOM N NZ LYS C 191 . 1.986 107.648 75.460 1.00 37.86 . 1 5983 192 . ATOM N N ILE C 192 . -2.155 109.923 71.553 1.00 21.83 . 1 5984 192 . ATOM C CA ILE C 192 . -2.214 110.059 70.106 1.00 20.42 . 1 5985 192 . ATOM C C ILE C 192 . -0.873 110.379 69.451 1.00 23.40 . 1 5986 192 . ATOM O O ILE C 192 . -0.074 111.176 69.953 1.00 26.91 . 1 5987 192 . ATOM C CB ILE C 192 . -3.252 111.139 69.719 1.00 19.97 . 1 5988 192 . ATOM C CG1 ILE C 192 . -3.213 111.438 68.211 1.00 16.94 . 1 5989 192 . ATOM C CG2 ILE C 192 . -3.034 112.378 70.564 1.00 19.41 . 1 5990 192 . ATOM C CD1 ILE C 192 . -4.275 112.433 67.738 1.00 4.60 . 1 5991 193 . ATOM N N TYR C 193 . -0.633 109.715 68.330 1.00 20.63 . 1 5992 193 . ATOM C CA TYR C 193 . 0.572 109.907 67.551 1.00 13.91 . 1 5993 193 . ATOM C C TYR C 193 . 0.098 110.310 66.187 1.00 14.10 . 1 5994 193 . ATOM O O TYR C 193 . -0.427 109.490 65.429 1.00 14.57 . 1 5995 193 . ATOM C CB TYR C 193 . 1.351 108.616 67.418 1.00 13.69 . 1 5996 193 . ATOM C CG TYR C 193 . 1.958 108.134 68.700 1.00 10.46 . 1 5997 193 . ATOM C CD1 TYR C 193 . 3.235 108.523 69.059 1.00 10.60 . 1 5998 193 . ATOM C CD2 TYR C 193 . 1.269 107.264 69.542 1.00 9.00 . 1 5999 193 . ATOM C CE1 TYR C 193 . 3.822 108.061 70.219 1.00 14.99 . 1 6000 193 . ATOM C CE2 TYR C 193 . 1.852 106.796 70.709 1.00 12.12 . 1 6001 193 . ATOM C CZ TYR C 193 . 3.136 107.197 71.045 1.00 12.45 . 1 6002 193 . ATOM O OH TYR C 193 . 3.759 106.736 72.194 1.00 10.93 . 1 6003 194 . ATOM N N THR C 194 . 0.166 111.606 65.921 1.00 12.52 . 1 6004 194 . ATOM C CA THR C 194 . -0.221 112.108 64.618 1.00 10.39 . 1 6005 194 . ATOM C C THR C 194 . 0.955 111.850 63.687 1.00 8.38 . 1 6006 194 . ATOM O O THR C 194 . 1.993 111.343 64.105 1.00 12.39 . 1 6007 194 . ATOM C CB THR C 194 . -0.536 113.619 64.660 1.00 8.76 . 1 6008 194 . ATOM O OG1 THR C 194 . 0.663 114.357 64.902 1.00 5.52 . 1 6009 194 . ATOM C CG2 THR C 194 . -1.532 113.924 65.744 1.00 5.34 . 1 6010 195 . ATOM N N MET C 195 . 0.808 112.206 62.423 1.00 12.26 . 1 6011 195 . ATOM C CA MET C 195 . 1.893 111.989 61.483 1.00 13.34 . 1 6012 195 . ATOM C C MET C 195 . 3.168 112.710 61.911 1.00 15.41 . 1 6013 195 . ATOM O O MET C 195 . 4.262 112.271 61.591 1.00 19.29 . 1 6014 195 . ATOM C CB MET C 195 . 1.463 112.397 60.077 1.00 13.51 . 1 6015 195 . ATOM C CG MET C 195 . 0.472 111.436 59.430 1.00 12.69 . 1 6016 195 . ATOM S SD MET C 195 . 1.075 109.748 59.404 1.00 15.87 . 1 6017 195 . ATOM C CE MET C 195 . 2.558 109.894 58.472 1.00 15.74 . 1 6018 196 . ATOM N N HIS C 196 . 3.027 113.796 62.665 1.00 17.85 . 1 6019 196 . ATOM C CA HIS C 196 . 4.185 114.535 63.133 1.00 15.72 . 1 6020 196 . ATOM C C HIS C 196 . 5.034 113.641 64.008 1.00 13.31 . 1 6021 196 . ATOM O O HIS C 196 . 6.241 113.566 63.829 1.00 19.01 . 1 6022 196 . ATOM C CB HIS C 196 . 3.772 115.771 63.916 1.00 17.97 . 1 6023 196 . ATOM C CG HIS C 196 . 4.925 116.486 64.567 1.00 19.51 . 1 6024 196 . ATOM N ND1 HIS C 196 . 5.831 117.253 63.859 1.00 12.55 . 1 6025 196 . ATOM C CD2 HIS C 196 . 5.319 116.549 65.864 1.00 12.99 . 1 6026 196 . ATOM C CE1 HIS C 196 . 6.726 117.760 64.689 1.00 13.61 . 1 6027 196 . ATOM N NE2 HIS C 196 . 6.439 117.348 65.911 1.00 13.84 . 1 6028 197 . ATOM N N GLU C 197 . 4.401 112.967 64.958 1.00 14.38 . 1 6029 197 . ATOM C CA GLU C 197 . 5.117 112.067 65.854 1.00 12.38 . 1 6030 197 . ATOM C C GLU C 197 . 5.683 110.904 65.097 1.00 9.57 . 1 6031 197 . ATOM O O GLU C 197 . 6.791 110.491 65.355 1.00 16.84 . 1 6032 197 . ATOM C CB GLU C 197 . 4.224 111.576 66.988 1.00 11.61 . 1 6033 197 . ATOM C CG GLU C 197 . 3.986 112.632 68.072 1.00 16.32 . 1 6034 197 . ATOM C CD GLU C 197 . 2.984 113.698 67.657 1.00 22.54 . 1 6035 197 . ATOM O OE1 GLU C 197 . 2.050 113.352 66.909 1.00 27.48 . 1 6036 197 . ATOM O OE2 GLU C 197 . 3.109 114.869 68.084 1.00 18.11 . 1 6037 198 . ATOM N N VAL C 198 . 4.920 110.361 64.163 1.00 10.25 . 1 6038 198 . ATOM C CA VAL C 198 . 5.426 109.251 63.368 1.00 13.60 . 1 6039 198 . ATOM C C VAL C 198 . 6.658 109.717 62.584 1.00 14.78 . 1 6040 198 . ATOM O O VAL C 198 . 7.647 109.014 62.534 1.00 21.30 . 1 6041 198 . ATOM C CB VAL C 198 . 4.373 108.693 62.380 1.00 12.69 . 1 6042 198 . ATOM C CG1 VAL C 198 . 4.952 107.511 61.652 1.00 6.34 . 1 6043 198 . ATOM C CG2 VAL C 198 . 3.084 108.297 63.117 1.00 1.19 . 1 6044 199 . ATOM N N ASP C 199 . 6.605 110.919 62.013 1.00 16.90 . 1 6045 199 . ATOM C CA ASP C 199 . 7.725 111.472 61.244 1.00 11.65 . 1 6046 199 . ATOM C C ASP C 199 . 8.908 111.785 62.147 1.00 11.69 . 1 6047 199 . ATOM O O ASP C 199 . 10.055 111.472 61.814 1.00 12.18 . 1 6048 199 . ATOM C CB ASP C 199 . 7.308 112.761 60.512 1.00 11.43 . 1 6049 199 . ATOM C CG ASP C 199 . 6.652 112.484 59.175 1.00 14.56 . 1 6050 199 . ATOM O OD1 ASP C 199 . 7.042 111.486 58.525 1.00 19.41 . 1 6051 199 . ATOM O OD2 ASP C 199 . 5.749 113.252 58.774 1.00 6.71 . 1 6052 200 . ATOM N N ARG C 200 . 8.611 112.370 63.303 1.00 10.38 . 1 6053 200 . ATOM C CA ARG C 200 . 9.630 112.761 64.262 1.00 12.63 . 1 6054 200 . ATOM C C ARG C 200 . 10.293 111.627 65.033 1.00 13.52 . 1 6055 200 . ATOM O O ARG C 200 . 11.506 111.604 65.147 1.00 16.19 . 1 6056 200 . ATOM C CB ARG C 200 . 9.031 113.762 65.238 1.00 17.69 . 1 6057 200 . ATOM C CG ARG C 200 . 10.051 114.570 65.971 1.00 20.26 . 1 6058 200 . ATOM C CD ARG C 200 . 9.334 115.610 66.764 1.00 19.83 . 1 6059 200 . ATOM N NE ARG C 200 . 10.256 116.562 67.362 1.00 21.43 . 1 6060 200 . ATOM C CZ ARG C 200 . 9.940 117.820 67.641 1.00 17.36 . 1 6061 200 . ATOM N NH1 ARG C 200 . 8.719 118.277 67.377 1.00 13.52 . 1 6062 200 . ATOM N NH2 ARG C 200 . 10.851 118.623 68.170 1.00 15.75 . 1 6063 201 . ATOM N N LEU C 201 . 9.494 110.688 65.536 1.00 18.05 . 1 6064 201 . ATOM C CA LEU C 201 . 9.981 109.563 66.319 1.00 11.03 . 1 6065 201 . ATOM C C LEU C 201 . 10.289 108.332 65.515 1.00 16.10 . 1 6066 201 . ATOM O O LEU C 201 . 11.222 107.586 65.850 1.00 20.71 . 1 6067 201 . ATOM C CB LEU C 201 . 8.949 109.162 67.361 1.00 3.93 . 1 6068 201 . ATOM C CG LEU C 201 . 8.451 110.269 68.296 1.00 12.90 . 1 6069 201 . ATOM C CD1 LEU C 201 . 7.483 109.664 69.352 1.00 12.61 . 1 6070 201 . ATOM C CD2 LEU C 201 . 9.646 110.964 68.965 1.00 1.19 . 1 6071 202 . ATOM N N GLY C 202 . 9.478 108.081 64.492 1.00 8.62 . 1 6072 202 . ATOM C CA GLY C 202 . 9.663 106.870 63.697 1.00 11.27 . 1 6073 202 . ATOM C C GLY C 202 . 8.651 105.798 64.114 1.00 14.35 . 1 6074 202 . ATOM O O GLY C 202 . 8.347 105.653 65.300 1.00 13.04 . 1 6075 203 . ATOM N N MET C 203 . 8.159 105.003 63.164 1.00 15.81 . 1 6076 203 . ATOM C CA MET C 203 . 7.151 104.010 63.498 1.00 15.56 . 1 6077 203 . ATOM C C MET C 203 . 7.592 103.065 64.575 1.00 14.68 . 1 6078 203 . ATOM O O MET C 203 . 6.790 102.675 65.410 1.00 20.94 . 1 6079 203 . ATOM C CB MET C 203 . 6.697 103.220 62.269 1.00 19.88 . 1 6080 203 . ATOM C CG MET C 203 . 5.508 102.277 62.531 1.00 16.14 . 1 6081 203 . ATOM S SD MET C 203 . 4.027 103.159 63.086 1.00 24.01 . 1 6082 203 . ATOM C CE MET C 203 . 3.192 103.444 61.555 1.00 24.64 . 1 6083 204 . ATOM N N THR C 204 . 8.871 102.716 64.572 1.00 15.43 . 1 6084 204 . ATOM C CA THR C 204 . 9.400 101.786 65.557 1.00 9.36 . 1 6085 204 . ATOM C C THR C 204 . 9.195 102.291 66.974 1.00 7.76 . 1 6086 204 . ATOM O O THR C 204 . 8.704 101.556 67.821 1.00 18.56 . 1 6087 204 . ATOM C CB THR C 204 . 10.886 101.511 65.313 1.00 5.73 . 1 6088 204 . ATOM O OG1 THR C 204 . 11.074 101.143 63.945 1.00 19.70 . 1 6089 204 . ATOM C CG2 THR C 204 . 11.391 100.382 66.212 1.00 9.62 . 1 6090 205 . ATOM N N ARG C 205 . 9.550 103.545 67.225 1.00 13.24 . 1 6091 205 . ATOM C CA ARG C 205 . 9.404 104.148 68.552 1.00 17.74 . 1 6092 205 . ATOM C C ARG C 205 . 7.942 104.314 68.938 1.00 18.91 . 1 6093 205 . ATOM O O ARG C 205 . 7.579 104.090 70.084 1.00 23.48 . 1 6094 205 . ATOM C CB ARG C 205 . 10.103 105.501 68.591 1.00 20.17 . 1 6095 205 . ATOM C CG ARG C 205 . 9.810 106.323 69.807 1.00 28.48 . 1 6096 205 . ATOM C CD ARG C 205 . 10.988 106.384 70.748 1.00 40.60 . 1 6097 205 . ATOM N NE ARG C 205 . 10.746 107.395 71.777 1.00 51.77 . 1 6098 205 . ATOM C CZ ARG C 205 . 11.236 108.639 71.765 1.00 53.92 . 1 6099 205 . ATOM N NH1 ARG C 205 . 12.038 109.050 70.783 1.00 49.33 . 1 6100 205 . ATOM N NH2 ARG C 205 . 10.851 109.510 72.697 1.00 55.65 . 1 6101 206 . ATOM N N VAL C 206 . 7.113 104.701 67.974 1.00 14.73 . 1 6102 206 . ATOM C CA VAL C 206 . 5.690 104.881 68.204 1.00 20.02 . 1 6103 206 . ATOM C C VAL C 206 . 5.052 103.566 68.624 1.00 21.77 . 1 6104 206 . ATOM O O VAL C 206 . 4.232 103.534 69.547 1.00 26.66 . 1 6105 206 . ATOM C CB VAL C 206 . 4.984 105.400 66.938 1.00 25.07 . 1 6106 206 . ATOM C CG1 VAL C 206 . 3.476 105.294 67.087 1.00 22.51 . 1 6107 206 . ATOM C CG2 VAL C 206 . 5.384 106.852 66.676 1.00 28.36 . 1 6108 207 . ATOM N N MET C 207 . 5.456 102.482 67.963 1.00 16.48 . 1 6109 207 . ATOM C CA MET C 207 . 4.933 101.152 68.261 1.00 15.35 . 1 6110 207 . ATOM C C MET C 207 . 5.470 100.603 69.558 1.00 17.83 . 1 6111 207 . ATOM O O MET C 207 . 4.745 99.965 70.308 1.00 22.73 . 1 6112 207 . ATOM C CB MET C 207 . 5.199 100.172 67.115 1.00 12.64 . 1 6113 207 . ATOM C CG MET C 207 . 4.423 100.519 65.823 1.00 18.38 . 1 6114 207 . ATOM S SD MET C 207 . 2.628 100.753 66.070 1.00 12.40 . 1 6115 207 . ATOM C CE MET C 207 . 2.245 99.120 66.876 1.00 9.98 . 1 6116 208 . ATOM N N GLU C 208 . 6.742 100.854 69.831 1.00 19.14 . 1 6117 208 . ATOM C CA GLU C 208 . 7.357 100.400 71.076 1.00 19.10 . 1 6118 208 . ATOM C C GLU C 208 . 6.623 101.031 72.261 1.00 19.30 . 1 6119 208 . ATOM O O GLU C 208 . 6.207 100.326 73.188 1.00 19.56 . 1 6120 208 . ATOM C CB GLU C 208 . 8.830 100.816 71.123 1.00 18.77 . 1 6121 208 . ATOM C CG GLU C 208 . 9.749 99.913 70.335 1.00 21.22 . 1 6122 208 . ATOM C CD GLU C 208 . 11.187 100.393 70.301 1.00 25.22 . 1 6123 208 . ATOM O OE1 GLU C 208 . 11.460 101.548 70.723 1.00 32.59 . 1 6124 208 . ATOM O OE2 GLU C 208 . 12.048 99.615 69.821 1.00 35.32 . 1 6125 209 . ATOM N N GLU C 209 . 6.481 102.359 72.204 1.00 13.34 . 1 6126 209 . ATOM C CA GLU C 209 . 5.809 103.145 73.224 1.00 12.86 . 1 6127 209 . ATOM C C GLU C 209 . 4.334 102.739 73.407 1.00 17.92 . 1 6128 209 . ATOM O O GLU C 209 . 3.841 102.670 74.536 1.00 17.51 . 1 6129 209 . ATOM C CB GLU C 209 . 5.891 104.629 72.857 1.00 13.09 . 1 6130 209 . ATOM C CG GLU C 209 . 7.268 105.259 73.022 1.00 17.29 . 1 6131 209 . ATOM C CD GLU C 209 . 7.266 106.781 72.826 1.00 26.25 . 1 6132 209 . ATOM O OE1 GLU C 209 . 6.169 107.376 72.647 1.00 22.67 . 1 6133 209 . ATOM O OE2 GLU C 209 . 8.369 107.385 72.860 1.00 28.23 . 1 6134 210 . ATOM N N THR C 210 . 3.643 102.503 72.290 1.00 11.74 . 1 6135 210 . ATOM C CA THR C 210 . 2.245 102.119 72.285 1.00 10.02 . 1 6136 210 . ATOM C C THR C 210 . 2.039 100.745 72.927 1.00 13.02 . 1 6137 210 . ATOM O O THR C 210 . 1.168 100.557 73.781 1.00 12.45 . 1 6138 210 . ATOM C CB THR C 210 . 1.708 102.095 70.831 1.00 12.61 . 1 6139 210 . ATOM O OG1 THR C 210 . 1.588 103.434 70.346 1.00 9.11 . 1 6140 210 . ATOM C CG2 THR C 210 . 0.358 101.371 70.730 1.00 8.43 . 1 6141 211 . ATOM N N ILE C 211 . 2.843 99.783 72.507 1.00 11.32 . 1 6142 211 . ATOM C CA ILE C 211 . 2.738 98.434 73.020 1.00 13.63 . 1 6143 211 . ATOM C C ILE C 211 . 3.047 98.372 74.499 1.00 16.96 . 1 6144 211 . ATOM O O ILE C 211 . 2.361 97.680 75.251 1.00 15.62 . 1 6145 211 . ATOM C CB ILE C 211 . 3.663 97.506 72.265 1.00 11.18 . 1 6146 211 . ATOM C CG1 ILE C 211 . 3.216 97.448 70.804 1.00 4.88 . 1 6147 211 . ATOM C CG2 ILE C 211 . 3.661 96.133 72.900 1.00 1.19 . 1 6148 211 . ATOM C CD1 ILE C 211 . 4.184 96.752 69.907 1.00 4.53 . 1 6149 212 . ATOM N N ALA C 212 . 4.059 99.127 74.915 1.00 15.50 . 1 6150 212 . ATOM C CA ALA C 212 . 4.458 99.171 76.314 1.00 10.51 . 1 6151 212 . ATOM C C ALA C 212 . 3.376 99.819 77.195 1.00 12.55 . 1 6152 212 . ATOM O O ALA C 212 . 3.080 99.335 78.298 1.00 13.74 . 1 6153 212 . ATOM C CB ALA C 212 . 5.777 99.907 76.463 1.00 1.19 . 1 6154 213 . ATOM N N TYR C 213 . 2.778 100.892 76.684 1.00 15.59 . 1 6155 213 . ATOM C CA TYR C 213 . 1.732 101.632 77.375 1.00 19.00 . 1 6156 213 . ATOM C C TYR C 213 . 0.499 100.770 77.656 1.00 23.89 . 1 6157 213 . ATOM O O TYR C 213 . 0.061 100.635 78.800 1.00 23.81 . 1 6158 213 . ATOM C CB TYR C 213 . 1.336 102.812 76.507 1.00 10.37 . 1 6159 213 . ATOM C CG TYR C 213 . 0.239 103.643 77.083 1.00 13.30 . 1 6160 213 . ATOM C CD1 TYR C 213 . 0.520 104.655 77.995 1.00 8.46 . 1 6161 213 . ATOM C CD2 TYR C 213 . -1.077 103.481 76.654 1.00 13.48 . 1 6162 213 . ATOM C CE1 TYR C 213 . -0.482 105.499 78.452 1.00 5.06 . 1 6163 213 . ATOM C CE2 TYR C 213 . -2.084 104.311 77.113 1.00 13.71 . 1 6164 213 . ATOM C CZ TYR C 213 . -1.784 105.320 78.005 1.00 11.88 . 1 6165 213 . ATOM O OH TYR C 213 . -2.784 106.154 78.453 1.00 21.84 . 1 6166 214 . ATOM N N LEU C 214 . -0.062 100.204 76.593 1.00 27.01 . 1 6167 214 . ATOM C CA LEU C 214 . -1.247 99.368 76.695 1.00 25.75 . 1 6168 214 . ATOM C C LEU C 214 . -0.975 98.093 77.466 1.00 27.23 . 1 6169 214 . ATOM O O LEU C 214 . -1.775 97.696 78.304 1.00 30.25 . 1 6170 214 . ATOM C CB LEU C 214 . -1.780 99.026 75.305 1.00 24.69 . 1 6171 214 . ATOM C CG LEU C 214 . -2.271 100.221 74.490 1.00 26.02 . 1 6172 214 . ATOM C CD1 LEU C 214 . -2.768 99.770 73.121 1.00 24.40 . 1 6173 214 . ATOM C CD2 LEU C 214 . -3.387 100.899 75.261 1.00 33.74 . 1 6174 215 . ATOM N N LYS C 215 . 0.158 97.455 77.193 1.00 27.50 . 1 6175 215 . ATOM C CA LYS C 215 . 0.520 96.211 77.873 1.00 29.33 . 1 6176 215 . ATOM C C LYS C 215 . 0.580 96.382 79.389 1.00 28.43 . 1 6177 215 . ATOM O O LYS C 215 . 0.242 95.480 80.136 1.00 29.29 . 1 6178 215 . ATOM C CB LYS C 215 . 1.866 95.690 77.348 1.00 25.62 . 1 6179 215 . ATOM C CG LYS C 215 . 2.253 94.321 77.861 1.00 22.47 . 1 6180 215 . ATOM C CD LYS C 215 . 3.709 93.981 77.535 1.00 34.35 . 1 6181 215 . ATOM C CE LYS C 215 . 3.918 93.400 76.129 1.00 43.07 . 1 6182 215 . ATOM N NZ LYS C 215 . 3.487 91.966 76.006 1.00 49.70 . 1 6183 216 . ATOM N N GLU C 216 . 0.966 97.569 79.828 1.00 34.52 . 1 6184 216 . ATOM C CA GLU C 216 . 1.095 97.885 81.241 1.00 37.41 . 1 6185 216 . ATOM C C GLU C 216 . -0.220 98.195 81.945 1.00 36.36 . 1 6186 216 . ATOM O O GLU C 216 . -0.227 98.356 83.161 1.00 39.47 . 1 6187 216 . ATOM C CB GLU C 216 . 2.015 99.096 81.404 1.00 46.97 . 1 6188 216 . ATOM C CG GLU C 216 . 2.489 99.347 82.832 1.00 57.18 . 1 6189 216 . ATOM C CD GLU C 216 . 3.090 100.745 83.036 1.00 66.21 . 1 6190 216 . ATOM O OE1 GLU C 216 . 3.687 101.313 82.083 1.00 67.49 . 1 6191 216 . ATOM O OE2 GLU C 216 . 2.960 101.275 84.168 1.00 69.89 . 1 6192 217 . ATOM N N ARG C 217 . -1.331 98.291 81.216 1.00 34.06 . 1 6193 217 . ATOM C CA ARG C 217 . -2.593 98.621 81.874 1.00 28.75 . 1 6194 217 . ATOM C C ARG C 217 . -3.898 98.092 81.266 1.00 29.89 . 1 6195 217 . ATOM O O ARG C 217 . -4.982 98.579 81.597 1.00 30.98 . 1 6196 217 . ATOM C CB ARG C 217 . -2.663 100.135 82.060 1.00 27.92 . 1 6197 217 . ATOM C CG ARG C 217 . -2.774 100.910 80.767 1.00 33.50 . 1 6198 217 . ATOM C CD ARG C 217 . -2.295 102.322 80.953 1.00 27.74 . 1 6199 217 . ATOM N NE ARG C 217 . -0.846 102.330 81.060 1.00 30.53 . 1 6200 217 . ATOM C CZ ARG C 217 . -0.127 103.412 81.338 1.00 31.92 . 1 6201 217 . ATOM N NH1 ARG C 217 . -0.730 104.576 81.542 1.00 34.17 . 1 6202 217 . ATOM N NH2 ARG C 217 . 1.195 103.333 81.420 1.00 31.33 . 1 6203 218 . ATOM N N THR C 218 . -3.804 97.089 80.398 1.00 27.33 . 1 6204 218 . ATOM C CA THR C 218 . -4.992 96.497 79.779 1.00 21.82 . 1 6205 218 . ATOM C C THR C 218 . -4.905 94.976 79.874 1.00 17.95 . 1 6206 218 . ATOM O O THR C 218 . -3.839 94.446 80.187 1.00 16.05 . 1 6207 218 . ATOM C CB THR C 218 . -5.114 96.899 78.303 1.00 16.75 . 1 6208 218 . ATOM O OG1 THR C 218 . -3.965 96.434 77.579 1.00 19.40 . 1 6209 218 . ATOM C CG2 THR C 218 . -5.227 98.381 78.185 1.00 7.86 . 1 6210 219 . ATOM N N ASP C 219 . -6.022 94.279 79.653 1.00 15.39 . 1 6211 219 . ATOM C CA ASP C 219 . -6.021 92.815 79.704 1.00 15.13 . 1 6212 219 . ATOM C C ASP C 219 . -6.422 92.208 78.366 1.00 15.19 . 1 6213 219 . ATOM O O ASP C 219 . -6.653 91.007 78.259 1.00 20.09 . 1 6214 219 . ATOM C CB ASP C 219 . -6.918 92.291 80.834 1.00 18.15 . 1 6215 219 . ATOM C CG ASP C 219 . -8.383 92.709 80.689 1.00 25.87 . 1 6216 219 . ATOM O OD1 ASP C 219 . -8.678 93.682 79.963 1.00 23.86 . 1 6217 219 . ATOM O OD2 ASP C 219 . -9.242 92.055 81.323 1.00 19.55 . 1 6218 220 . ATOM N N GLY C 220 . -6.483 93.058 77.346 1.00 14.79 . 1 6219 220 . ATOM C CA GLY C 220 . -6.836 92.639 75.997 1.00 14.43 . 1 6220 220 . ATOM C C GLY C 220 . -6.732 93.879 75.133 1.00 17.04 . 1 6221 220 . ATOM O O GLY C 220 . -6.970 94.981 75.638 1.00 14.35 . 1 6222 221 . ATOM N N VAL C 221 . -6.304 93.738 73.878 1.00 10.46 . 1 6223 221 . ATOM C CA VAL C 221 . -6.191 94.908 73.016 1.00 13.68 . 1 6224 221 . ATOM C C VAL C 221 . -6.882 94.668 71.690 1.00 15.82 . 1 6225 221 . ATOM O O VAL C 221 . -6.634 93.672 71.014 1.00 18.30 . 1 6226 221 . ATOM C CB VAL C 221 . -4.696 95.368 72.771 1.00 13.18 . 1 6227 221 . ATOM C CG1 VAL C 221 . -4.661 96.554 71.808 1.00 13.10 . 1 6228 221 . ATOM C CG2 VAL C 221 . -4.014 95.796 74.072 1.00 6.95 . 1 6229 222 . ATOM N N HIS C 222 . -7.776 95.583 71.340 1.00 18.91 . 1 6230 222 . ATOM C CA HIS C 222 . -8.508 95.506 70.084 1.00 17.90 . 1 6231 222 . ATOM C C HIS C 222 . -7.857 96.443 69.044 1.00 19.81 . 1 6232 222 . ATOM O O HIS C 222 . -7.649 97.631 69.317 1.00 20.67 . 1 6233 222 . ATOM C CB HIS C 222 . -9.975 95.909 70.303 1.00 10.58 . 1 6234 222 . ATOM C CG HIS C 222 . -10.732 96.121 69.032 1.00 9.35 . 1 6235 222 . ATOM N ND1 HIS C 222 . -11.158 95.083 68.234 1.00 4.16 . 1 6236 222 . ATOM C CD2 HIS C 222 . -11.065 97.257 68.374 1.00 13.66 . 1 6237 222 . ATOM C CE1 HIS C 222 . -11.711 95.566 67.138 1.00 7.50 . 1 6238 222 . ATOM N NE2 HIS C 222 . -11.666 96.884 67.198 1.00 9.60 . 1 6239 223 . ATOM N N LEU C 223 . -7.488 95.893 67.886 1.00 15.85 . 1 6240 223 . ATOM C CA LEU C 223 . -6.920 96.686 66.810 1.00 12.29 . 1 6241 223 . ATOM C C LEU C 223 . -8.037 97.105 65.833 1.00 16.88 . 1 6242 223 . ATOM O O LEU C 223 . -8.704 96.267 65.214 1.00 20.63 . 1 6243 223 . ATOM C CB LEU C 223 . -5.840 95.913 66.050 1.00 13.19 . 1 6244 223 . ATOM C CG LEU C 223 . -5.321 96.630 64.782 1.00 10.35 . 1 6245 223 . ATOM C CD1 LEU C 223 . -4.526 97.879 65.165 1.00 2.58 . 1 6246 223 . ATOM C CD2 LEU C 223 . -4.474 95.701 63.939 1.00 6.97 . 1 6247 224 . ATOM N N SER C 224 . -8.275 98.409 65.749 1.00 17.76 . 1 6248 224 . ATOM C CA SER C 224 . -9.260 98.934 64.832 1.00 16.20 . 1 6249 224 . ATOM C C SER C 224 . -8.448 99.621 63.762 1.00 13.96 . 1 6250 224 . ATOM O O SER C 224 . -8.010 100.746 63.954 1.00 15.99 . 1 6251 224 . ATOM C CB SER C 224 . -10.164 99.942 65.516 1.00 16.88 . 1 6252 224 . ATOM O OG SER C 224 . -11.281 100.216 64.684 1.00 13.89 . 1 6253 225 . ATOM N N LEU C 225 . -8.200 98.910 62.666 1.00 11.28 . 1 6254 225 . ATOM C CA LEU C 225 . -7.401 99.446 61.574 1.00 14.07 . 1 6255 225 . ATOM C C LEU C 225 . -8.214 99.917 60.383 1.00 12.78 . 1 6256 225 . ATOM O O LEU C 225 . -8.853 99.132 59.674 1.00 10.74 . 1 6257 225 . ATOM C CB LEU C 225 . -6.326 98.432 61.121 1.00 14.40 . 1 6258 225 . ATOM C CG LEU C 225 . -5.176 98.952 60.240 1.00 14.16 . 1 6259 225 . ATOM C CD1 LEU C 225 . -3.929 98.127 60.490 1.00 15.62 . 1 6260 225 . ATOM C CD2 LEU C 225 . -5.531 98.939 58.766 1.00 14.88 . 1 6261 226 . ATOM N N ASP C 226 . -8.155 101.224 60.184 1.00 12.40 . 1 6262 226 . ATOM C CA ASP C 226 . -8.809 101.904 59.078 1.00 13.65 . 1 6263 226 . ATOM C C ASP C 226 . -7.760 102.034 57.962 1.00 16.56 . 1 6264 226 . ATOM O O ASP C 226 . -6.705 102.658 58.156 1.00 19.01 . 1 6265 226 . ATOM C CB ASP C 226 . -9.246 103.287 59.533 1.00 10.22 . 1 6266 226 . ATOM C CG ASP C 226 . -9.970 104.052 58.468 1.00 13.18 . 1 6267 226 . ATOM O OD1 ASP C 226 . -9.877 103.686 57.281 1.00 14.11 . 1 6268 226 . ATOM O OD2 ASP C 226 . -10.638 105.037 58.820 1.00 15.33 . 1 6269 227 . ATOM N N LEU C 227 . -8.065 101.486 56.785 1.00 15.05 . 1 6270 227 . ATOM C CA LEU C 227 . -7.139 101.537 55.658 1.00 15.77 . 1 6271 227 . ATOM C C LEU C 227 . -6.717 102.943 55.207 1.00 17.06 . 1 6272 227 . ATOM O O LEU C 227 . -5.615 103.107 54.662 1.00 16.51 . 1 6273 227 . ATOM C CB LEU C 227 . -7.668 100.703 54.486 1.00 16.86 . 1 6274 227 . ATOM C CG LEU C 227 . -7.260 99.213 54.432 1.00 17.20 . 1 6275 227 . ATOM C CD1 LEU C 227 . -5.743 99.108 54.359 1.00 5.19 . 1 6276 227 . ATOM C CD2 LEU C 227 . -7.816 98.418 55.619 1.00 10.58 . 1 6277 228 . ATOM N N ASP C 228 . -7.558 103.954 55.462 1.00 16.23 . 1 6278 228 . ATOM C CA ASP C 228 . -7.213 105.329 55.108 1.00 12.22 . 1 6279 228 . ATOM C C ASP C 228 . -6.097 105.900 55.993 1.00 14.97 . 1 6280 228 . ATOM O O ASP C 228 . -5.685 107.067 55.843 1.00 11.62 . 1 6281 228 . ATOM C CB ASP C 228 . -8.441 106.260 55.019 1.00 12.15 . 1 6282 228 . ATOM C CG ASP C 228 . -9.061 106.617 56.376 1.00 17.85 . 1 6283 228 . ATOM O OD1 ASP C 228 . -8.363 106.561 57.417 1.00 18.11 . 1 6284 228 . ATOM O OD2 ASP C 228 . -10.268 107.001 56.384 1.00 7.97 . 1 6285 229 . ATOM N N GLY C 229 . -5.611 105.059 56.909 1.00 11.59 . 1 6286 229 . ATOM C CA GLY C 229 . -4.514 105.430 57.777 1.00 6.35 . 1 6287 229 . ATOM C C GLY C 229 . -3.266 105.397 56.931 1.00 17.05 . 1 6288 229 . ATOM O O GLY C 229 . -2.254 106.002 57.283 1.00 23.22 . 1 6289 230 . ATOM N N LEU C 230 . -3.318 104.638 55.839 1.00 18.06 . 1 6290 230 . ATOM C CA LEU C 230 . -2.193 104.543 54.920 1.00 20.80 . 1 6291 230 . ATOM C C LEU C 230 . -2.365 105.635 53.898 1.00 20.30 . 1 6292 230 . ATOM O O LEU C 230 . -3.476 106.076 53.663 1.00 22.53 . 1 6293 230 . ATOM C CB LEU C 230 . -2.155 103.198 54.185 1.00 16.50 . 1 6294 230 . ATOM C CG LEU C 230 . -1.531 102.035 54.941 1.00 12.25 . 1 6295 230 . ATOM C CD1 LEU C 230 . -2.548 101.468 55.942 1.00 13.40 . 1 6296 230 . ATOM C CD2 LEU C 230 . -1.070 100.979 53.950 1.00 3.59 . 1 6297 231 . ATOM N N ASP C 231 . -1.264 106.056 53.285 1.00 19.60 . 1 6298 231 . ATOM C CA ASP C 231 . -1.312 107.098 52.279 1.00 18.63 . 1 6299 231 . ATOM C C ASP C 231 . -2.190 106.619 51.135 1.00 18.74 . 1 6300 231 . ATOM O O ASP C 231 . -2.232 105.429 50.828 1.00 24.11 . 1 6301 231 . ATOM C CB ASP C 231 . 0.096 107.405 51.756 1.00 20.07 . 1 6302 231 . ATOM C CG ASP C 231 . 0.127 108.629 50.857 1.00 23.17 . 1 6303 231 . ATOM O OD1 ASP C 231 . 0.153 109.769 51.380 1.00 26.32 . 1 6304 231 . ATOM O OD2 ASP C 231 . 0.088 108.463 49.623 1.00 23.53 . 1 6305 232 . ATOM N N PRO C 232 . -2.929 107.538 50.510 1.00 13.61 . 1 6306 232 . ATOM C CA PRO C 232 . -3.797 107.168 49.401 1.00 11.45 . 1 6307 232 . ATOM C C PRO C 232 . -3.029 106.512 48.242 1.00 14.31 . 1 6308 232 . ATOM O O PRO C 232 . -3.604 105.806 47.415 1.00 18.27 . 1 6309 232 . ATOM C CB PRO C 232 . -4.397 108.506 49.002 1.00 14.92 . 1 6310 232 . ATOM C CG PRO C 232 . -4.478 109.247 50.293 1.00 14.33 . 1 6311 232 . ATOM C CD PRO C 232 . -3.124 108.950 50.879 1.00 11.30 . 1 6312 233 . ATOM N N SER C 233 . -1.726 106.738 48.168 1.00 8.78 . 1 6313 233 . ATOM C CA SER C 233 . -0.948 106.139 47.097 1.00 10.66 . 1 6314 233 . ATOM C C SER C 233 . -0.804 104.647 47.355 1.00 16.69 . 1 6315 233 . ATOM O O SER C 233 . -0.725 103.854 46.414 1.00 24.97 . 1 6316 233 . ATOM C CB SER C 233 . 0.428 106.767 47.024 1.00 8.62 . 1 6317 233 . ATOM O OG SER C 233 . 1.196 106.399 48.158 1.00 26.22 . 1 6318 234 . ATOM N N ASP C 234 . -0.737 104.288 48.634 1.00 10.78 . 1 6319 234 . ATOM C CA ASP C 234 . -0.611 102.913 49.048 1.00 8.46 . 1 6320 234 . ATOM C C ASP C 234 . -2.000 102.278 49.167 1.00 6.31 . 1 6321 234 . ATOM O O ASP C 234 . -2.199 101.108 48.815 1.00 7.79 . 1 6322 234 . ATOM C CB ASP C 234 . 0.117 102.836 50.396 1.00 14.55 . 1 6323 234 . ATOM C CG ASP C 234 . 1.548 103.322 50.318 1.00 20.89 . 1 6324 234 . ATOM O OD1 ASP C 234 . 2.326 102.760 49.524 1.00 22.16 . 1 6325 234 . ATOM O OD2 ASP C 234 . 1.907 104.272 51.049 1.00 32.40 . 1 6326 235 . ATOM N N ALA C 235 . -2.954 103.058 49.669 1.00 3.86 . 1 6327 235 . ATOM C CA ALA C 235 . -4.323 102.588 49.851 1.00 6.80 . 1 6328 235 . ATOM C C ALA C 235 . -5.277 103.557 49.177 1.00 7.52 . 1 6329 235 . ATOM O O ALA C 235 . -5.949 104.338 49.839 1.00 12.97 . 1 6330 235 . ATOM C CB ALA C 235 . -4.666 102.438 51.335 1.00 4.19 . 1 6331 236 . ATOM N N PRO C 236 . -5.391 103.471 47.842 1.00 8.34 . 1 6332 236 . ATOM C CA PRO C 236 . -6.279 104.365 47.101 1.00 7.94 . 1 6333 236 . ATOM C C PRO C 236 . -7.781 104.136 47.312 1.00 14.82 . 1 6334 236 . ATOM O O PRO C 236 . -8.563 105.094 47.290 1.00 18.96 . 1 6335 236 . ATOM C CB PRO C 236 . -5.841 104.146 45.647 1.00 7.61 . 1 6336 236 . ATOM C CG PRO C 236 . -5.401 102.693 45.625 1.00 1.19 . 1 6337 236 . ATOM C CD PRO C 236 . -4.662 102.557 46.933 1.00 11.03 . 1 6338 237 . ATOM N N GLY C 237 . -8.169 102.884 47.547 1.00 15.28 . 1 6339 237 . ATOM C CA GLY C 237 . -9.569 102.546 47.732 1.00 13.39 . 1 6340 237 . ATOM C C GLY C 237 . -10.239 102.881 49.048 1.00 15.11 . 1 6341 237 . ATOM O O GLY C 237 . -10.695 101.993 49.738 1.00 21.62 . 1 6342 238 . ATOM N N VAL C 238 . -10.310 104.160 49.393 1.00 14.79 . 1 6343 238 . ATOM C CA VAL C 238 . -10.971 104.591 50.622 1.00 14.46 . 1 6344 238 . ATOM C C VAL C 238 . -11.862 105.787 50.317 1.00 13.32 . 1 6345 238 . ATOM O O VAL C 238 . -11.552 106.597 49.424 1.00 15.23 . 1 6346 238 . ATOM C CB VAL C 238 . -9.971 104.953 51.755 1.00 17.09 . 1 6347 238 . ATOM C CG1 VAL C 238 . -9.052 103.762 52.054 1.00 17.05 . 1 6348 238 . ATOM C CG2 VAL C 238 . -9.176 106.197 51.397 1.00 22.46 . 1 6349 239 . ATOM N N GLY C 239 . -12.955 105.900 51.075 1.00 14.54 . 1 6350 239 . ATOM C CA GLY C 239 . -13.920 106.968 50.878 1.00 11.84 . 1 6351 239 . ATOM C C GLY C 239 . -13.483 108.351 51.273 1.00 14.94 . 1 6352 239 . ATOM O O GLY C 239 . -13.832 109.317 50.599 1.00 22.22 . 1 6353 240 . ATOM N N THR C 240 . -12.773 108.459 52.395 1.00 18.04 . 1 6354 240 . ATOM C CA THR C 240 . -12.284 109.750 52.881 1.00 18.16 . 1 6355 240 . ATOM C C THR C 240 . -10.766 109.748 53.039 1.00 15.20 . 1 6356 240 . ATOM O O THR C 240 . -10.232 109.748 54.151 1.00 16.62 . 1 6357 240 . ATOM C CB THR C 240 . -12.984 110.193 54.219 1.00 21.78 . 1 6358 240 . ATOM O OG1 THR C 240 . -12.578 109.355 55.304 1.00 33.36 . 1 6359 240 . ATOM C CG2 THR C 240 . -14.499 110.085 54.086 1.00 29.25 . 1 6360 241 . ATOM N N PRO C 241 . -10.047 109.766 51.908 1.00 15.37 . 1 6361 241 . ATOM C CA PRO C 241 . -8.584 109.766 51.884 1.00 17.41 . 1 6362 241 . ATOM C C PRO C 241 . -7.979 111.082 52.368 1.00 13.04 . 1 6363 241 . ATOM O O PRO C 241 . -8.607 112.146 52.266 1.00 14.15 . 1 6364 241 . ATOM C CB PRO C 241 . -8.280 109.540 50.409 1.00 17.62 . 1 6365 241 . ATOM C CG PRO C 241 . -9.372 110.294 49.757 1.00 9.17 . 1 6366 241 . ATOM C CD PRO C 241 . -10.577 109.849 50.538 1.00 11.62 . 1 6367 242 . ATOM N N VAL C 242 . -6.770 110.991 52.917 1.00 4.58 . 1 6368 242 . ATOM C CA VAL C 242 . -6.055 112.162 53.402 1.00 10.60 . 1 6369 242 . ATOM C C VAL C 242 . -4.596 111.934 53.015 1.00 14.25 . 1 6370 242 . ATOM O O VAL C 242 . -4.045 110.880 53.309 1.00 23.24 . 1 6371 242 . ATOM C CB VAL C 242 . -6.193 112.321 54.956 1.00 9.37 . 1 6372 242 . ATOM C CG1 VAL C 242 . -5.527 113.586 55.428 1.00 1.19 . 1 6373 242 . ATOM C CG2 VAL C 242 . -7.658 112.334 55.360 1.00 7.64 . 1 6374 243 . ATOM N N ILE C 243 . -3.986 112.885 52.311 1.00 14.43 . 1 6375 243 . ATOM C CA ILE C 243 . -2.591 112.719 51.907 1.00 19.48 . 1 6376 243 . ATOM C C ILE C 243 . -1.563 112.784 53.035 1.00 17.18 . 1 6377 243 . ATOM O O ILE C 243 . -1.834 113.297 54.117 1.00 23.78 . 1 6378 243 . ATOM C CB ILE C 243 . -2.203 113.745 50.852 1.00 20.89 . 1 6379 243 . ATOM C CG1 ILE C 243 . -2.381 115.161 51.415 1.00 13.53 . 1 6380 243 . ATOM C CG2 ILE C 243 . -3.025 113.501 49.591 1.00 28.68 . 1 6381 243 . ATOM C CD1 ILE C 243 . -1.908 116.247 50.475 1.00 8.27 . 1 6382 244 . ATOM N N GLY C 244 . -0.375 112.263 52.760 1.00 15.35 . 1 6383 244 . ATOM C CA GLY C 244 . 0.695 112.289 53.734 1.00 16.10 . 1 6384 244 . ATOM C C GLY C 244 . 0.457 111.301 54.839 1.00 16.68 . 1 6385 244 . ATOM O O GLY C 244 . 0.547 111.646 56.012 1.00 26.18 . 1 6386 245 . ATOM N N GLY C 245 . 0.145 110.075 54.448 1.00 17.15 . 1 6387 245 . ATOM C CA GLY C 245 . -0.113 109.024 55.400 1.00 13.96 . 1 6388 245 . ATOM C C GLY C 245 . 0.997 108.013 55.539 1.00 16.23 . 1 6389 245 . ATOM O O GLY C 245 . 2.042 108.118 54.914 1.00 16.95 . 1 6390 246 . ATOM N N LEU C 246 . 0.732 107.015 56.370 1.00 17.13 . 1 6391 246 . ATOM C CA LEU C 246 . 1.665 105.941 56.660 1.00 15.32 . 1 6392 246 . ATOM C C LEU C 246 . 1.903 105.124 55.405 1.00 15.28 . 1 6393 246 . ATOM O O LEU C 246 . 1.014 105.004 54.558 1.00 9.91 . 1 6394 246 . ATOM C CB LEU C 246 . 1.085 105.045 57.771 1.00 15.95 . 1 6395 246 . ATOM C CG LEU C 246 . 0.690 105.820 59.038 1.00 11.65 . 1 6396 246 . ATOM C CD1 LEU C 246 . -0.133 104.958 59.987 1.00 1.71 . 1 6397 246 . ATOM C CD2 LEU C 246 . 1.953 106.372 59.702 1.00 4.28 . 1 6398 247 . ATOM N N THR C 247 . 3.112 104.586 55.274 1.00 14.60 . 1 6399 247 . ATOM C CA THR C 247 . 3.452 103.777 54.111 1.00 12.96 . 1 6400 247 . ATOM C C THR C 247 . 3.110 102.313 54.307 1.00 12.57 . 1 6401 247 . ATOM O O THR C 247 . 2.723 101.872 55.392 1.00 19.79 . 1 6402 247 . ATOM C CB THR C 247 . 4.951 103.856 53.764 1.00 8.45 . 1 6403 247 . ATOM O OG1 THR C 247 . 5.707 103.124 54.739 1.00 14.41 . 1 6404 247 . ATOM C CG2 THR C 247 . 5.411 105.303 53.730 1.00 1.19 . 1 6405 248 . ATOM N N TYR C 248 . 3.263 101.573 53.223 1.00 12.47 . 1 6406 248 . ATOM C CA TYR C 248 . 3.026 100.149 53.189 1.00 10.32 . 1 6407 248 . ATOM C C TYR C 248 . 3.982 99.479 54.201 1.00 13.11 . 1 6408 248 . ATOM O O TYR C 248 . 3.552 98.717 55.077 1.00 15.52 . 1 6409 248 . ATOM C CB TYR C 248 . 3.281 99.662 51.755 1.00 3.53 . 1 6410 248 . ATOM C CG TYR C 248 . 3.070 98.197 51.545 1.00 8.49 . 1 6411 248 . ATOM C CD1 TYR C 248 . 1.795 97.661 51.546 1.00 9.70 . 1 6412 248 . ATOM C CD2 TYR C 248 . 4.153 97.338 51.361 1.00 15.60 . 1 6413 248 . ATOM C CE1 TYR C 248 . 1.591 96.312 51.369 1.00 17.31 . 1 6414 248 . ATOM C CE2 TYR C 248 . 3.961 95.985 51.180 1.00 19.79 . 1 6415 248 . ATOM C CZ TYR C 248 . 2.671 95.481 51.184 1.00 18.77 . 1 6416 248 . ATOM O OH TYR C 248 . 2.448 94.144 50.999 1.00 30.65 . 1 6417 249 . ATOM N N ARG C 249 . 5.263 99.834 54.124 1.00 14.56 . 1 6418 249 . ATOM C CA ARG C 249 . 6.283 99.286 55.018 1.00 14.63 . 1 6419 249 . ATOM C C ARG C 249 . 6.057 99.606 56.492 1.00 13.44 . 1 6420 249 . ATOM O O ARG C 249 . 6.232 98.729 57.341 1.00 14.56 . 1 6421 249 . ATOM C CB ARG C 249 . 7.684 99.725 54.570 1.00 10.32 . 1 6422 249 . ATOM C CG ARG C 249 . 8.229 98.877 53.421 1.00 11.59 . 1 6423 249 . ATOM C CD ARG C 249 . 9.435 99.499 52.744 1.00 6.50 . 1 6424 249 . ATOM N NE ARG C 249 . 10.516 99.770 53.689 1.00 10.04 . 1 6425 249 . ATOM C CZ ARG C 249 . 11.716 100.242 53.348 1.00 8.70 . 1 6426 249 . ATOM N NH1 ARG C 249 . 11.998 100.488 52.077 1.00 3.31 . 1 6427 249 . ATOM N NH2 ARG C 249 . 12.624 100.493 54.282 1.00 5.00 . 1 6428 250 . ATOM N N GLU C 250 . 5.655 100.843 56.792 1.00 13.61 . 1 6429 250 . ATOM C CA GLU C 250 . 5.381 101.255 58.171 1.00 18.50 . 1 6430 250 . ATOM C C GLU C 250 . 4.230 100.432 58.738 1.00 20.78 . 1 6431 250 . ATOM O O GLU C 250 . 4.244 100.022 59.903 1.00 23.29 . 1 6432 250 . ATOM C CB GLU C 250 . 5.019 102.733 58.239 1.00 16.40 . 1 6433 250 . ATOM C CG GLU C 250 . 6.202 103.639 58.069 1.00 20.70 . 1 6434 250 . ATOM C CD GLU C 250 . 5.829 105.100 58.028 1.00 23.22 . 1 6435 250 . ATOM O OE1 GLU C 250 . 4.768 105.410 57.463 1.00 21.05 . 1 6436 250 . ATOM O OE2 GLU C 250 . 6.616 105.938 58.530 1.00 26.38 . 1 6437 251 . ATOM N N SER C 251 . 3.238 100.180 57.894 1.00 18.81 . 1 6438 251 . ATOM C CA SER C 251 . 2.090 99.388 58.285 1.00 14.80 . 1 6439 251 . ATOM C C SER C 251 . 2.489 97.935 58.569 1.00 16.10 . 1 6440 251 . ATOM O O SER C 251 . 2.039 97.346 59.550 1.00 16.67 . 1 6441 251 . ATOM C CB SER C 251 . 1.017 99.492 57.209 1.00 15.37 . 1 6442 251 . ATOM O OG SER C 251 . 0.593 100.843 57.089 1.00 18.92 . 1 6443 252 . ATOM N N HIS C 252 . 3.348 97.355 57.737 1.00 19.34 . 1 6444 252 . ATOM C CA HIS C 252 . 3.788 95.984 57.981 1.00 18.99 . 1 6445 252 . ATOM C C HIS C 252 . 4.617 95.904 59.248 1.00 19.01 . 1 6446 252 . ATOM O O HIS C 252 . 4.398 95.022 60.044 1.00 22.92 . 1 6447 252 . ATOM C CB HIS C 252 . 4.554 95.418 56.791 1.00 20.60 . 1 6448 252 . ATOM C CG HIS C 252 . 3.667 94.876 55.717 1.00 19.22 . 1 6449 252 . ATOM N ND1 HIS C 252 . 3.007 93.672 55.845 1.00 17.00 . 1 6450 252 . ATOM C CD2 HIS C 252 . 3.273 95.395 54.529 1.00 19.86 . 1 6451 252 . ATOM C CE1 HIS C 252 . 2.236 93.476 54.788 1.00 11.22 . 1 6452 252 . ATOM N NE2 HIS C 252 . 2.379 94.508 53.975 1.00 21.56 . 1 6453 253 . ATOM N N LEU C 253 . 5.542 96.838 59.451 1.00 18.57 . 1 6454 253 . ATOM C CA LEU C 253 . 6.358 96.858 60.668 1.00 14.73 . 1 6455 253 . ATOM C C LEU C 253 . 5.454 96.926 61.906 1.00 18.33 . 1 6456 253 . ATOM O O LEU C 253 . 5.682 96.222 62.882 1.00 19.48 . 1 6457 253 . ATOM C CB LEU C 253 . 7.299 98.064 60.677 1.00 9.29 . 1 6458 253 . ATOM C CG LEU C 253 . 8.147 98.229 61.949 1.00 12.29 . 1 6459 253 . ATOM C CD1 LEU C 253 . 9.219 97.152 62.032 1.00 10.79 . 1 6460 253 . ATOM C CD2 LEU C 253 . 8.773 99.616 62.016 1.00 6.21 . 1 6461 254 . ATOM N N ALA C 254 . 4.454 97.806 61.874 1.00 16.75 . 1 6462 254 . ATOM C CA ALA C 254 . 3.505 97.948 62.973 1.00 12.83 . 1 6463 254 . ATOM C C ALA C 254 . 2.835 96.602 63.283 1.00 16.28 . 1 6464 254 . ATOM O O ALA C 254 . 2.854 96.143 64.425 1.00 17.92 . 1 6465 254 . ATOM C CB ALA C 254 . 2.447 98.988 62.620 1.00 11.77 . 1 6466 255 . ATOM N N MET C 255 . 2.253 95.970 62.264 1.00 15.24 . 1 6467 255 . ATOM C CA MET C 255 . 1.587 94.678 62.429 1.00 12.07 . 1 6468 255 . ATOM C C MET C 255 . 2.575 93.637 62.952 1.00 15.02 . 1 6469 255 . ATOM O O MET C 255 . 2.249 92.853 63.842 1.00 19.53 . 1 6470 255 . ATOM C CB MET C 255 . 0.980 94.198 61.093 1.00 10.99 . 1 6471 255 . ATOM C CG MET C 255 . -0.123 95.080 60.523 1.00 7.23 . 1 6472 255 . ATOM S SD MET C 255 . -1.467 95.445 61.707 1.00 14.69 . 1 6473 255 . ATOM C CE MET C 255 . -1.026 97.035 62.296 1.00 11.05 . 1 6474 256 . ATOM N N GLU C 256 . 3.793 93.659 62.411 1.00 11.97 . 1 6475 256 . ATOM C CA GLU C 256 . 4.856 92.726 62.783 1.00 7.82 . 1 6476 256 . ATOM C C GLU C 256 . 5.285 92.873 64.243 1.00 12.47 . 1 6477 256 . ATOM O O GLU C 256 . 5.584 91.898 64.921 1.00 21.77 . 1 6478 256 . ATOM C CB GLU C 256 . 6.058 92.934 61.861 1.00 4.83 . 1 6479 256 . ATOM C CG GLU C 256 . 5.835 92.486 60.429 1.00 1.37 . 1 6480 256 . ATOM C CD GLU C 256 . 7.002 92.782 59.492 1.00 3.77 . 1 6481 256 . ATOM O OE1 GLU C 256 . 7.660 93.829 59.661 1.00 5.13 . 1 6482 256 . ATOM O OE2 GLU C 256 . 7.244 91.951 58.579 1.00 9.65 . 1 6483 257 . ATOM N N MET C 257 . 5.328 94.107 64.716 1.00 15.27 . 1 6484 257 . ATOM C CA MET C 257 . 5.697 94.377 66.086 1.00 15.32 . 1 6485 257 . ATOM C C MET C 257 . 4.546 94.032 67.032 1.00 16.77 . 1 6486 257 . ATOM O O MET C 257 . 4.783 93.700 68.198 1.00 21.42 . 1 6487 257 . ATOM C CB MET C 257 . 6.122 95.836 66.243 1.00 12.66 . 1 6488 257 . ATOM C CG MET C 257 . 7.448 96.151 65.609 1.00 9.76 . 1 6489 257 . ATOM S SD MET C 257 . 7.797 97.884 65.854 1.00 17.91 . 1 6490 257 . ATOM C CE MET C 257 . 8.739 97.828 67.305 1.00 10.43 . 1 6491 258 . ATOM N N LEU C 258 . 3.307 94.114 66.542 1.00 14.59 . 1 6492 258 . ATOM C CA LEU C 258 . 2.141 93.760 67.365 1.00 14.86 . 1 6493 258 . ATOM C C LEU C 258 . 2.078 92.239 67.526 1.00 13.20 . 1 6494 258 . ATOM O O LEU C 258 . 1.869 91.722 68.621 1.00 11.86 . 1 6495 258 . ATOM C CB LEU C 258 . 0.827 94.277 66.752 1.00 7.16 . 1 6496 258 . ATOM C CG LEU C 258 . 0.513 95.774 66.876 1.00 6.51 . 1 6497 258 . ATOM C CD1 LEU C 258 . -0.845 96.007 66.317 1.00 1.19 . 1 6498 258 . ATOM C CD2 LEU C 258 . 0.574 96.267 68.314 1.00 2.51 . 1 6499 259 . ATOM N N ALA C 259 . 2.304 91.535 66.424 1.00 10.15 . 1 6500 259 . ATOM C CA ALA C 259 . 2.294 90.091 66.433 1.00 6.10 . 1 6501 259 . ATOM C C ALA C 259 . 3.313 89.631 67.457 1.00 11.98 . 1 6502 259 . ATOM O O ALA C 259 . 3.045 88.761 68.297 1.00 17.25 . 1 6503 259 . ATOM C CB ALA C 259 . 2.668 89.574 65.079 1.00 5.03 . 1 6504 260 . ATOM N N GLU C 260 . 4.485 90.251 67.398 1.00 12.20 . 1 6505 260 . ATOM C CA GLU C 260 . 5.586 89.934 68.302 1.00 12.35 . 1 6506 260 . ATOM C C GLU C 260 . 5.186 90.117 69.775 1.00 13.52 . 1 6507 260 . ATOM O O GLU C 260 . 5.427 89.233 70.610 1.00 15.03 . 1 6508 260 . ATOM C CB GLU C 260 . 6.753 90.828 67.938 1.00 4.52 . 1 6509 260 . ATOM C CG GLU C 260 . 7.973 90.642 68.779 1.00 20.38 . 1 6510 260 . ATOM C CD GLU C 260 . 9.045 91.651 68.432 1.00 29.15 . 1 6511 260 . ATOM O OE1 GLU C 260 . 8.792 92.871 68.596 1.00 36.58 . 1 6512 260 . ATOM O OE2 GLU C 260 . 10.125 91.219 67.976 1.00 33.41 . 1 6513 261 . ATOM N N ALA C 261 . 4.496 91.229 70.044 1.00 12.05 . 1 6514 261 . ATOM C CA ALA C 261 . 4.027 91.598 71.372 1.00 11.01 . 1 6515 261 . ATOM C C ALA C 261 . 2.962 90.660 71.913 1.00 13.67 . 1 6516 261 . ATOM O O ALA C 261 . 2.764 90.556 73.121 1.00 14.78 . 1 6517 261 . ATOM C CB ALA C 261 . 3.485 93.015 71.341 1.00 9.85 . 1 6518 262 . ATOM N N GLN C 262 . 2.241 90.017 71.007 1.00 16.32 . 1 6519 262 . ATOM C CA GLN C 262 . 1.186 89.102 71.399 1.00 20.36 . 1 6520 262 . ATOM C C GLN C 262 . 0.164 89.770 72.308 1.00 26.02 . 1 6521 262 . ATOM O O GLN C 262 . -0.197 89.198 73.337 1.00 31.73 . 1 6522 262 . ATOM C CB GLN C 262 . 1.788 87.905 72.116 1.00 17.62 . 1 6523 262 . ATOM C CG GLN C 262 . 2.568 87.009 71.193 1.00 26.97 . 1 6524 262 . ATOM C CD GLN C 262 . 3.104 85.787 71.890 1.00 27.54 . 1 6525 262 . ATOM O OE1 GLN C 262 . 4.184 85.813 72.470 1.00 35.25 . 1 6526 262 . ATOM N NE2 GLN C 262 . 2.341 84.711 71.854 1.00 35.87 . 1 6527 263 . ATOM N N ILE C 263 . -0.288 90.972 71.940 1.00 22.43 . 1 6528 263 . ATOM C CA ILE C 263 . -1.258 91.719 72.745 1.00 19.94 . 1 6529 263 . ATOM C C ILE C 263 . -2.620 91.909 72.075 1.00 20.34 . 1 6530 263 . ATOM O O ILE C 263 . -3.610 92.226 72.744 1.00 25.31 . 1 6531 263 . ATOM C CB ILE C 263 . -0.723 93.126 73.166 1.00 20.27 . 1 6532 263 . ATOM C CG1 ILE C 263 . -0.341 93.953 71.938 1.00 18.52 . 1 6533 263 . ATOM C CG2 ILE C 263 . 0.448 92.984 74.120 1.00 16.90 . 1 6534 263 . ATOM C CD1 ILE C 263 . 0.018 95.369 72.287 1.00 24.12 . 1 6535 264 . ATOM N N ILE C 264 . -2.676 91.709 70.764 1.00 14.65 . 1 6536 264 . ATOM C CA ILE C 264 . -3.921 91.890 70.031 1.00 16.77 . 1 6537 264 . ATOM C C ILE C 264 . -4.863 90.705 70.216 1.00 21.75 . 1 6538 264 . ATOM O O ILE C 264 . -4.546 89.585 69.812 1.00 18.92 . 1 6539 264 . ATOM C CB ILE C 264 . -3.650 92.157 68.522 1.00 15.74 . 1 6540 264 . ATOM C CG1 ILE C 264 . -2.718 93.362 68.368 1.00 8.70 . 1 6541 264 . ATOM C CG2 ILE C 264 . -4.956 92.417 67.767 1.00 11.37 . 1 6542 264 . ATOM C CD1 ILE C 264 . -3.202 94.608 69.044 1.00 8.02 . 1 6543 265 . ATOM N N THR C 265 . -6.010 90.975 70.850 1.00 22.71 . 1 6544 265 . ATOM C CA THR C 265 . -7.044 89.973 71.121 1.00 17.70 . 1 6545 265 . ATOM C C THR C 265 . -8.265 89.987 70.170 1.00 21.22 . 1 6546 265 . ATOM O O THR C 265 . -9.080 89.058 70.170 1.00 24.55 . 1 6547 265 . ATOM C CB THR C 265 . -7.515 90.043 72.588 1.00 14.29 . 1 6548 265 . ATOM O OG1 THR C 265 . -7.896 91.382 72.923 1.00 14.94 . 1 6549 265 . ATOM C CG2 THR C 265 . -6.411 89.613 73.497 1.00 13.63 . 1 6550 266 . ATOM N N SER C 266 . -8.385 91.032 69.362 1.00 19.61 . 1 6551 266 . ATOM C CA SER C 266 . -9.477 91.143 68.395 1.00 18.89 . 1 6552 266 . ATOM C C SER C 266 . -9.085 92.221 67.419 1.00 18.20 . 1 6553 266 . ATOM O O SER C 266 . -8.276 93.078 67.750 1.00 22.55 . 1 6554 266 . ATOM C CB SER C 266 . -10.794 91.528 69.073 1.00 19.70 . 1 6555 266 . ATOM O OG SER C 266 . -10.715 92.811 69.668 1.00 19.15 . 1 6556 267 . ATOM N N ALA C 267 . -9.655 92.188 66.222 1.00 16.73 . 1 6557 267 . ATOM C CA ALA C 267 . -9.327 93.194 65.213 1.00 14.29 . 1 6558 267 . ATOM C C ALA C 267 . -10.380 93.375 64.122 1.00 13.59 . 1 6559 267 . ATOM O O ALA C 267 . -11.286 92.548 63.942 1.00 11.94 . 1 6560 267 . ATOM C CB ALA C 267 . -7.972 92.885 64.579 1.00 11.82 . 1 6561 268 . ATOM N N GLU C 268 . -10.246 94.480 63.401 1.00 8.39 . 1 6562 268 . ATOM C CA GLU C 268 . -11.148 94.793 62.320 1.00 10.93 . 1 6563 268 . ATOM C C GLU C 268 . -10.415 95.675 61.353 1.00 15.34 . 1 6564 268 . ATOM O O GLU C 268 . -9.617 96.520 61.739 1.00 13.97 . 1 6565 268 . ATOM C CB GLU C 268 . -12.407 95.499 62.826 1.00 14.32 . 1 6566 268 . ATOM C CG GLU C 268 . -12.191 96.887 63.428 1.00 12.74 . 1 6567 268 . ATOM C CD GLU C 268 . -13.382 97.344 64.248 1.00 16.79 . 1 6568 268 . ATOM O OE1 GLU C 268 . -14.501 96.878 63.956 1.00 16.87 . 1 6569 268 . ATOM O OE2 GLU C 268 . -13.207 98.155 65.191 1.00 15.12 . 1 6570 269 . ATOM N N PHE C 269 . -10.664 95.423 60.079 1.00 17.67 . 1 6571 269 . ATOM C CA PHE C 269 . -10.054 96.163 58.999 1.00 13.16 . 1 6572 269 . ATOM C C PHE C 269 . -11.216 96.797 58.271 1.00 11.06 . 1 6573 269 . ATOM O O PHE C 269 . -12.067 96.121 57.717 1.00 7.08 . 1 6574 269 . ATOM C CB PHE C 269 . -9.230 95.209 58.128 1.00 11.17 . 1 6575 269 . ATOM C CG PHE C 269 . -7.946 94.788 58.778 1.00 7.53 . 1 6576 269 . ATOM C CD1 PHE C 269 . -7.957 93.950 59.886 1.00 4.17 . 1 6577 269 . ATOM C CD2 PHE C 269 . -6.732 95.294 58.336 1.00 5.97 . 1 6578 269 . ATOM C CE1 PHE C 269 . -6.789 93.620 60.559 1.00 4.58 . 1 6579 269 . ATOM C CE2 PHE C 269 . -5.552 94.968 59.004 1.00 12.80 . 1 6580 269 . ATOM C CZ PHE C 269 . -5.581 94.128 60.124 1.00 9.70 . 1 6581 270 . ATOM N N VAL C 270 . -11.256 98.118 58.301 1.00 13.64 . 1 6582 270 . ATOM C CA VAL C 270 . -12.364 98.849 57.712 1.00 14.94 . 1 6583 270 . ATOM C C VAL C 270 . -12.044 99.847 56.600 1.00 19.28 . 1 6584 270 . ATOM O O VAL C 270 . -10.877 100.099 56.280 1.00 17.61 . 1 6585 270 . ATOM C CB VAL C 270 . -13.128 99.616 58.826 1.00 18.20 . 1 6586 270 . ATOM C CG1 VAL C 270 . -13.546 98.654 59.933 1.00 11.10 . 1 6587 270 . ATOM C CG2 VAL C 270 . -12.269 100.747 59.388 1.00 14.06 . 1 6588 271 . ATOM N N GLU C 271 . -13.125 100.374 56.011 1.00 16.06 . 1 6589 271 . ATOM C CA GLU C 271 . -13.102 101.387 54.964 1.00 14.98 . 1 6590 271 . ATOM C C GLU C 271 . -12.581 100.998 53.588 1.00 20.96 . 1 6591 271 . ATOM O O GLU C 271 . -12.291 101.869 52.760 1.00 24.46 . 1 6592 271 . ATOM C CB GLU C 271 . -12.375 102.629 55.467 1.00 13.04 . 1 6593 271 . ATOM C CG GLU C 271 . -13.036 103.292 56.653 1.00 5.75 . 1 6594 271 . ATOM C CD GLU C 271 . -14.145 104.195 56.230 1.00 9.45 . 1 6595 271 . ATOM O OE1 GLU C 271 . -14.094 104.729 55.103 1.00 13.26 . 1 6596 271 . ATOM O OE2 GLU C 271 . -15.071 104.386 57.026 1.00 11.76 . 1 6597 272 . ATOM N N VAL C 272 . -12.447 99.702 53.335 1.00 18.64 . 1 6598 272 . ATOM C CA VAL C 272 . -11.993 99.246 52.022 1.00 13.87 . 1 6599 272 . ATOM C C VAL C 272 . -13.156 99.444 51.037 1.00 12.24 . 1 6600 272 . ATOM O O VAL C 272 . -14.245 98.934 51.245 1.00 13.12 . 1 6601 272 . ATOM C CB VAL C 272 . -11.548 97.744 52.071 1.00 14.78 . 1 6602 272 . ATOM C CG1 VAL C 272 . -11.252 97.207 50.672 1.00 9.67 . 1 6603 272 . ATOM C CG2 VAL C 272 . -10.322 97.594 52.966 1.00 6.29 . 1 6604 273 . ATOM N N ASN C 273 . -12.934 100.226 49.990 1.00 15.49 . 1 6605 273 . ATOM C CA ASN C 273 . -13.973 100.487 48.993 1.00 18.37 . 1 6606 273 . ATOM C C ASN C 273 . -13.446 100.144 47.603 1.00 18.97 . 1 6607 273 . ATOM O O ASN C 273 . -12.774 100.955 46.964 1.00 21.28 . 1 6608 273 . ATOM C CB ASN C 273 . -14.402 101.956 49.047 1.00 19.27 . 1 6609 273 . ATOM C CG ASN C 273 . -15.597 102.257 48.151 1.00 26.50 . 1 6610 273 . ATOM O OD1 ASN C 273 . -15.923 101.498 47.229 1.00 28.33 . 1 6611 273 . ATOM N ND2 ASN C 273 . -16.255 103.379 48.416 1.00 30.56 . 1 6612 274 . ATOM N N PRO C 274 . -13.815 98.965 47.086 1.00 19.73 . 1 6613 274 . ATOM C CA PRO C 274 . -13.380 98.490 45.764 1.00 17.98 . 1 6614 274 . ATOM C C PRO C 274 . -13.750 99.432 44.616 1.00 19.71 . 1 6615 274 . ATOM O O PRO C 274 . -13.032 99.552 43.614 1.00 24.01 . 1 6616 274 . ATOM C CB PRO C 274 . -14.099 97.139 45.627 1.00 18.61 . 1 6617 274 . ATOM C CG PRO C 274 . -14.401 96.736 47.021 1.00 20.36 . 1 6618 274 . ATOM C CD PRO C 274 . -14.770 98.025 47.697 1.00 21.02 . 1 6619 275 . ATOM N N ILE C 275 . -14.868 100.121 44.782 1.00 21.78 . 1 6620 275 . ATOM C CA ILE C 275 . -15.371 101.029 43.769 1.00 18.65 . 1 6621 275 . ATOM C C ILE C 275 . -14.573 102.333 43.616 1.00 13.35 . 1 6622 275 . ATOM O O ILE C 275 . -14.711 103.038 42.625 1.00 13.51 . 1 6623 275 . ATOM C CB ILE C 275 . -16.893 101.209 44.005 1.00 24.40 . 1 6624 275 . ATOM C CG1 ILE C 275 . -17.589 99.930 43.544 1.00 28.69 . 1 6625 275 . ATOM C CG2 ILE C 275 . -17.468 102.424 43.299 1.00 26.72 . 1 6626 275 . ATOM C CD1 ILE C 275 . -19.050 99.952 43.721 1.00 36.29 . 1 6627 276 . ATOM N N LEU C 276 . -13.661 102.592 44.548 1.00 13.57 . 1 6628 276 . ATOM C CA LEU C 276 . -12.828 103.790 44.515 1.00 7.83 . 1 6629 276 . ATOM C C LEU C 276 . -11.354 103.406 44.410 1.00 14.24 . 1 6630 276 . ATOM O O LEU C 276 . -10.479 104.270 44.362 1.00 23.45 . 1 6631 276 . ATOM C CB LEU C 276 . -13.059 104.582 45.801 1.00 2.84 . 1 6632 276 . ATOM C CG LEU C 276 . -14.469 105.152 46.048 1.00 4.82 . 1 6633 276 . ATOM C CD1 LEU C 276 . -14.553 105.848 47.384 1.00 2.07 . 1 6634 276 . ATOM C CD2 LEU C 276 . -14.862 106.150 44.953 1.00 7.11 . 1 6635 277 . ATOM N N ASP C 277 . -11.102 102.099 44.300 1.00 18.10 . 1 6636 277 . ATOM C CA ASP C 277 . -9.751 101.508 44.273 1.00 12.82 . 1 6637 277 . ATOM C C ASP C 277 . -9.160 101.310 42.882 1.00 11.81 . 1 6638 277 . ATOM O O ASP C 277 . -9.813 101.590 41.885 1.00 12.47 . 1 6639 277 . ATOM C CB ASP C 277 . -9.841 100.150 44.996 1.00 9.03 . 1 6640 277 . ATOM C CG ASP C 277 . -8.546 99.726 45.658 1.00 11.00 . 1 6641 277 . ATOM O OD1 ASP C 277 . -7.582 100.511 45.663 1.00 20.20 . 1 6642 277 . ATOM O OD2 ASP C 277 . -8.500 98.594 46.197 1.00 9.99 . 1 6643 278 . ATOM N N GLU C 278 . -7.911 100.844 42.833 1.00 17.13 . 1 6644 278 . ATOM C CA GLU C 278 . -7.198 100.549 41.577 1.00 17.83 . 1 6645 278 . ATOM C C GLU C 278 . -6.926 99.055 41.605 1.00 15.45 . 1 6646 278 . ATOM O O GLU C 278 . -5.980 98.594 42.258 1.00 17.37 . 1 6647 278 . ATOM C CB GLU C 278 . -5.854 101.267 41.507 1.00 22.37 . 1 6648 278 . ATOM C CG GLU C 278 . -5.932 102.766 41.661 1.00 36.69 . 1 6649 278 . ATOM C CD GLU C 278 . -4.567 103.401 41.948 1.00 48.67 . 1 6650 278 . ATOM O OE1 GLU C 278 . -3.628 102.682 42.387 1.00 57.99 . 1 6651 278 . ATOM O OE2 GLU C 278 . -4.436 104.631 41.748 1.00 51.65 . 1 6652 279 . ATOM N N ARG C 279 . -7.819 98.303 40.979 1.00 13.20 . 1 6653 279 . ATOM C CA ARG C 279 . -7.710 96.858 40.894 1.00 14.98 . 1 6654 279 . ATOM C C ARG C 279 . -7.545 96.119 42.214 1.00 14.54 . 1 6655 279 . ATOM O O ARG C 279 . -6.641 95.304 42.342 1.00 17.27 . 1 6656 279 . ATOM C CB ARG C 279 . -6.581 96.479 39.947 1.00 17.82 . 1 6657 279 . ATOM C CG ARG C 279 . -6.741 97.061 38.560 1.00 24.21 . 1 6658 279 . ATOM C CD ARG C 279 . -5.490 96.869 37.720 1.00 30.88 . 1 6659 279 . ATOM N NE ARG C 279 . -5.788 97.148 36.320 1.00 39.59 . 1 6660 279 . ATOM C CZ ARG C 279 . -5.914 98.369 35.808 1.00 47.29 . 1 6661 279 . ATOM N NH1 ARG C 279 . -5.757 99.443 36.582 1.00 45.87 . 1 6662 279 . ATOM N NH2 ARG C 279 . -6.229 98.517 34.525 1.00 50.59 . 1 6663 280 . ATOM N N ASN C 280 . -8.418 96.407 43.186 1.00 15.11 . 1 6664 280 . ATOM C CA ASN C 280 . -8.416 95.740 44.486 1.00 7.55 . 1 6665 280 . ATOM C C ASN C 280 . -7.111 95.890 45.289 1.00 16.80 . 1 6666 280 . ATOM O O ASN C 280 . -6.837 95.098 46.197 1.00 20.72 . 1 6667 280 . ATOM C CB ASN C 280 . -8.740 94.264 44.271 1.00 4.13 . 1 6668 280 . ATOM C CG ASN C 280 . -9.552 93.656 45.404 1.00 10.51 . 1 6669 280 . ATOM O OD1 ASN C 280 . -9.323 92.502 45.806 1.00 19.25 . 1 6670 280 . ATOM N ND2 ASN C 280 . -10.527 94.399 45.897 1.00 8.65 . 1 6671 281 . ATOM N N LYS C 281 . -6.315 96.908 44.956 1.00 19.67 . 1 6672 281 . ATOM C CA LYS C 281 . -5.054 97.181 45.639 1.00 18.88 . 1 6673 281 . ATOM C C LYS C 281 . -5.191 97.284 47.157 1.00 22.63 . 1 6674 281 . ATOM O O LYS C 281 . -4.413 96.676 47.897 1.00 22.27 . 1 6675 281 . ATOM C CB LYS C 281 . -4.463 98.479 45.117 1.00 16.02 . 1 6676 281 . ATOM C CG LYS C 281 . -3.196 98.884 45.818 1.00 19.41 . 1 6677 281 . ATOM C CD LYS C 281 . -2.497 100.006 45.057 1.00 23.15 . 1 6678 281 . ATOM C CE LYS C 281 . -1.107 100.274 45.620 1.00 17.60 . 1 6679 281 . ATOM N NZ LYS C 281 . -0.360 101.316 44.852 1.00 26.82 . 1 6680 282 . ATOM N N THR C 282 . -6.177 98.064 47.605 1.00 19.25 . 1 6681 282 . ATOM C CA THR C 282 . -6.429 98.301 49.027 1.00 14.90 . 1 6682 282 . ATOM C C THR C 282 . -6.869 97.045 49.801 1.00 14.41 . 1 6683 282 . ATOM O O THR C 282 . -6.442 96.819 50.935 1.00 10.30 . 1 6684 282 . ATOM C CB THR C 282 . -7.449 99.442 49.192 1.00 13.58 . 1 6685 282 . ATOM O OG1 THR C 282 . -7.062 100.537 48.361 1.00 13.60 . 1 6686 282 . ATOM C CG2 THR C 282 . -7.489 99.937 50.609 1.00 18.91 . 1 6687 283 . ATOM N N ALA C 283 . -7.720 96.228 49.192 1.00 13.53 . 1 6688 283 . ATOM C CA ALA C 283 . -8.171 95.002 49.835 1.00 9.21 . 1 6689 283 . ATOM C C ALA C 283 . -6.957 94.095 49.985 1.00 9.31 . 1 6690 283 . ATOM O O ALA C 283 . -6.802 93.366 50.971 1.00 13.27 . 1 6691 283 . ATOM C CB ALA C 283 . -9.214 94.347 48.983 1.00 11.88 . 1 6692 284 . ATOM N N SER C 284 . -6.086 94.167 48.990 1.00 6.61 . 1 6693 284 . ATOM C CA SER C 284 . -4.858 93.400 48.981 1.00 8.29 . 1 6694 284 . ATOM C C SER C 284 . -3.930 93.812 50.129 1.00 13.22 . 1 6695 284 . ATOM O O SER C 284 . -3.347 92.950 50.799 1.00 16.96 . 1 6696 284 . ATOM C CB SER C 284 . -4.146 93.600 47.650 1.00 5.11 . 1 6697 284 . ATOM O OG SER C 284 . -4.926 93.083 46.597 1.00 21.00 . 1 6698 285 . ATOM N N VAL C 285 . -3.797 95.126 50.346 1.00 11.40 . 1 6699 285 . ATOM C CA VAL C 285 . -2.941 95.657 51.409 1.00 13.30 . 1 6700 285 . ATOM C C VAL C 285 . -3.458 95.188 52.763 1.00 11.95 . 1 6701 285 . ATOM O O VAL C 285 . -2.678 94.752 53.617 1.00 6.69 . 1 6702 285 . ATOM C CB VAL C 285 . -2.896 97.198 51.387 1.00 14.47 . 1 6703 285 . ATOM C CG1 VAL C 285 . -2.004 97.724 52.514 1.00 15.78 . 1 6704 285 . ATOM C CG2 VAL C 285 . -2.392 97.669 50.046 1.00 13.03 . 1 6705 286 . ATOM N N ALA C 286 . -4.782 95.249 52.923 1.00 13.66 . 1 6706 286 . ATOM C CA ALA C 286 . -5.445 94.829 54.145 1.00 12.35 . 1 6707 286 . ATOM C C ALA C 286 . -5.130 93.362 54.416 1.00 16.09 . 1 6708 286 . ATOM O O ALA C 286 . -4.697 93.014 55.514 1.00 18.77 . 1 6709 286 . ATOM C CB ALA C 286 . -6.935 95.039 54.016 1.00 13.07 . 1 6710 287 . ATOM N N VAL C 287 . -5.281 92.517 53.399 1.00 11.02 . 1 6711 287 . ATOM C CA VAL C 287 . -5.003 91.094 53.566 1.00 14.86 . 1 6712 287 . ATOM C C VAL C 287 . -3.551 90.819 53.963 1.00 14.99 . 1 6713 287 . ATOM O O VAL C 287 . -3.289 90.003 54.836 1.00 20.20 . 1 6714 287 . ATOM C CB VAL C 287 . -5.392 90.292 52.309 1.00 12.69 . 1 6715 287 . ATOM C CG1 VAL C 287 . -4.997 88.864 52.451 1.00 4.27 . 1 6716 287 . ATOM C CG2 VAL C 287 . -6.881 90.357 52.099 1.00 11.95 . 1 6717 288 . ATOM N N ALA C 288 . -2.611 91.529 53.352 1.00 18.22 . 1 6718 288 . ATOM C CA ALA C 288 . -1.187 91.364 53.663 1.00 16.62 . 1 6719 288 . ATOM C C ALA C 288 . -0.886 91.801 55.104 1.00 19.48 . 1 6720 288 . ATOM O O ALA C 288 . -0.134 91.138 55.825 1.00 19.36 . 1 6721 288 . ATOM C CB ALA C 288 . -0.358 92.179 52.701 1.00 5.69 . 1 6722 289 . ATOM N N LEU C 289 . -1.454 92.936 55.502 1.00 13.98 . 1 6723 289 . ATOM C CA LEU C 289 . -1.259 93.445 56.846 1.00 14.73 . 1 6724 289 . ATOM C C LEU C 289 . -1.869 92.456 57.837 1.00 14.63 . 1 6725 289 . ATOM O O LEU C 289 . -1.352 92.285 58.933 1.00 18.60 . 1 6726 289 . ATOM C CB LEU C 289 . -1.899 94.824 57.012 1.00 14.38 . 1 6727 289 . ATOM C CG LEU C 289 . -1.310 95.953 56.173 1.00 11.65 . 1 6728 289 . ATOM C CD1 LEU C 289 . -2.077 97.236 56.392 1.00 12.38 . 1 6729 289 . ATOM C CD2 LEU C 289 . 0.142 96.134 56.527 1.00 13.77 . 1 6730 290 . ATOM N N MET C 290 . -2.969 91.807 57.464 1.00 11.20 . 1 6731 290 . ATOM C CA MET C 290 . -3.574 90.821 58.353 1.00 12.82 . 1 6732 290 . ATOM C C MET C 290 . -2.605 89.662 58.546 1.00 15.30 . 1 6733 290 . ATOM O O MET C 290 . -2.430 89.204 59.672 1.00 21.94 . 1 6734 290 . ATOM C CB MET C 290 . -4.894 90.304 57.794 1.00 15.11 . 1 6735 290 . ATOM C CG MET C 290 . -6.067 91.204 58.068 1.00 14.52 . 1 6736 290 . ATOM S SD MET C 290 . -7.490 90.548 57.271 1.00 11.65 . 1 6737 290 . ATOM C CE MET C 290 . -7.902 91.894 56.137 1.00 5.80 . 1 6738 291 . ATOM N N GLY C 291 . -1.969 89.203 57.458 1.00 13.81 . 1 6739 291 . ATOM C CA GLY C 291 . -1.006 88.112 57.538 1.00 4.59 . 1 6740 291 . ATOM C C GLY C 291 . 0.092 88.410 58.549 1.00 8.68 . 1 6741 291 . ATOM O O GLY C 291 . 0.428 87.561 59.370 1.00 13.35 . 1 6742 292 . ATOM N N SER C 292 . 0.633 89.629 58.502 1.00 10.05 . 1 6743 292 . ATOM C CA SER C 292 . 1.681 90.070 59.418 1.00 8.50 . 1 6744 292 . ATOM C C SER C 292 . 1.173 90.104 60.835 1.00 8.88 . 1 6745 292 . ATOM O O SER C 292 . 1.879 89.698 61.745 1.00 13.69 . 1 6746 292 . ATOM C CB SER C 292 . 2.177 91.473 59.060 1.00 10.08 . 1 6747 292 . ATOM O OG SER C 292 . 2.690 91.523 57.746 1.00 16.16 . 1 6748 293 . ATOM N N LEU C 293 . -0.025 90.654 61.021 1.00 7.78 . 1 6749 293 . ATOM C CA LEU C 293 . -0.649 90.748 62.342 1.00 11.12 . 1 6750 293 . ATOM C C LEU C 293 . -0.707 89.376 62.987 1.00 14.39 . 1 6751 293 . ATOM O O LEU C 293 . -0.382 89.220 64.164 1.00 9.67 . 1 6752 293 . ATOM C CB LEU C 293 . -2.078 91.277 62.223 1.00 7.44 . 1 6753 293 . ATOM C CG LEU C 293 . -2.886 91.329 63.522 1.00 10.88 . 1 6754 293 . ATOM C CD1 LEU C 293 . -2.234 92.277 64.532 1.00 11.30 . 1 6755 293 . ATOM C CD2 LEU C 293 . -4.268 91.799 63.222 1.00 4.99 . 1 6756 294 . ATOM N N PHE C 294 . -1.106 88.387 62.187 1.00 16.79 . 1 6757 294 . ATOM C CA PHE C 294 . -1.233 87.015 62.641 1.00 17.62 . 1 6758 294 . ATOM C C PHE C 294 . 0.048 86.205 62.575 1.00 19.43 . 1 6759 294 . ATOM O O PHE C 294 . 0.009 84.985 62.458 1.00 24.83 . 1 6760 294 . ATOM C CB PHE C 294 . -2.399 86.322 61.932 1.00 15.84 . 1 6761 294 . ATOM C CG PHE C 294 . -3.724 86.890 62.308 1.00 17.33 . 1 6762 294 . ATOM C CD1 PHE C 294 . -4.170 86.819 63.630 1.00 18.74 . 1 6763 294 . ATOM C CD2 PHE C 294 . -4.496 87.571 61.378 1.00 15.89 . 1 6764 294 . ATOM C CE1 PHE C 294 . -5.369 87.428 64.022 1.00 13.68 . 1 6765 294 . ATOM C CE2 PHE C 294 . -5.703 88.187 61.760 1.00 19.71 . 1 6766 294 . ATOM C CZ PHE C 294 . -6.132 88.113 63.084 1.00 19.17 . 1 6767 295 . ATOM N N GLY C 295 . 1.185 86.899 62.597 1.00 13.10 . 1 6768 295 . ATOM C CA GLY C 295 . 2.467 86.220 62.630 1.00 4.24 . 1 6769 295 . ATOM C C GLY C 295 . 3.241 85.836 61.395 1.00 11.04 . 1 6770 295 . ATOM O O GLY C 295 . 4.239 85.128 61.507 1.00 13.39 . 1 6771 296 . ATOM N N GLU C 296 . 2.826 86.298 60.226 1.00 14.97 . 1 6772 296 . ATOM C CA GLU C 296 . 3.555 85.990 59.004 1.00 11.96 . 1 6773 296 . ATOM C C GLU C 296 . 4.904 86.679 59.123 1.00 13.59 . 1 6774 296 . ATOM O O GLU C 296 . 4.974 87.812 59.586 1.00 16.71 . 1 6775 296 . ATOM C CB GLU C 296 . 2.793 86.557 57.811 1.00 12.11 . 1 6776 296 . ATOM C CG GLU C 296 . 3.156 86.006 56.454 1.00 21.77 . 1 6777 296 . ATOM C CD GLU C 296 . 2.038 86.240 55.455 1.00 35.30 . 1 6778 296 . ATOM O OE1 GLU C 296 . 1.802 87.413 55.092 1.00 42.03 . 1 6779 296 . ATOM O OE2 GLU C 296 . 1.355 85.262 55.067 1.00 47.99 . 1 6780 297 . ATOM N N LYS C 297 . 5.982 85.988 58.766 1.00 17.14 . 1 6781 297 . ATOM C CA LYS C 297 . 7.315 86.591 58.825 1.00 10.87 . 1 6782 297 . ATOM C C LYS C 297 . 8.107 86.351 57.559 1.00 15.21 . 1 6783 297 . ATOM O O LYS C 297 . 7.870 85.367 56.856 1.00 25.56 . 1 6784 297 . ATOM C CB LYS C 297 . 8.084 86.088 60.024 1.00 4.32 . 1 6785 297 . ATOM C CG LYS C 297 . 7.397 86.455 61.317 1.00 9.29 . 1 6786 297 . ATOM C CD LYS C 297 . 8.057 85.792 62.504 1.00 10.12 . 1 6787 297 . ATOM C CE LYS C 297 . 9.439 86.365 62.733 1.00 17.77 . 1 6788 297 . ATOM N NZ LYS C 297 . 10.192 85.660 63.830 1.00 35.33 . 1 6789 298 . ATOM N N LEU C 298 . 9.031 87.265 57.267 1.00 18.79 . 1 6790 298 . ATOM C CA LEU C 298 . 9.860 87.193 56.069 1.00 17.14 . 1 6791 298 . ATOM C C LEU C 298 . 10.933 86.137 56.201 1.00 22.22 . 1 6792 298 . ATOM O O LEU C 298 . 11.347 85.553 55.197 1.00 21.04 . 1 6793 298 . ATOM C CB LEU C 298 . 10.496 88.560 55.783 1.00 19.65 . 1 6794 298 . ATOM C CG LEU C 298 . 9.511 89.721 55.626 1.00 16.03 . 1 6795 298 . ATOM C CD1 LEU C 298 . 10.251 91.032 55.479 1.00 20.19 . 1 6796 298 . ATOM C CD2 LEU C 298 . 8.635 89.466 54.427 1.00 8.13 . 1 6797 299 . ATOM N N MET C 299 . 11.392 85.917 57.437 1.00 27.57 . 1 6798 299 . ATOM C CA MET C 299 . 12.433 84.925 57.737 1.00 31.82 . 1 6799 299 . ATOM C C MET C 299 . 11.946 83.926 58.786 1.00 38.12 . 1 6800 299 . ATOM O O MET C 299 . 12.413 82.765 58.747 1.00 44.04 . 1 6801 299 . ATOM C CB MET C 299 . 13.729 85.610 58.198 1.00 29.78 . 1 6802 299 . ATOM C CG MET C 299 . 14.823 84.693 58.799 1.00 43.41 . 1 6803 299 . ATOM S SD MET C 299 . 15.157 83.043 58.021 1.00 52.29 . 1 6804 299 . ATOM C CE MET C 299 . 16.316 82.382 59.130 1.00 42.75 . 1 6805 299 . ATOM O OXT MET C 299 . 11.058 84.283 59.590 1.00 42.24 . 1 6806 #299 . TER # . . MET C 299 . . . . . . . 1 6807 2 . ATOM N N LYS D 2 . 80.689 142.440 45.237 1.00 19.47 . 1 6808 2 . ATOM C CA LYS D 2 . 79.922 141.175 45.354 1.00 29.36 . 1 6809 2 . ATOM C C LYS D 2 . 78.806 141.197 44.292 1.00 28.28 . 1 6810 2 . ATOM O O LYS D 2 . 78.204 142.243 44.036 1.00 30.05 . 1 6811 2 . ATOM C CB LYS D 2 . 79.351 141.050 46.775 1.00 24.08 . 1 6812 2 . ATOM C CG LYS D 2 . 78.446 139.847 47.000 1.00 28.99 . 1 6813 2 . ATOM C CD LYS D 2 . 78.239 139.555 48.483 1.00 33.67 . 1 6814 2 . ATOM C CE LYS D 2 . 79.519 139.022 49.119 1.00 41.95 . 1 6815 2 . ATOM N NZ LYS D 2 . 79.351 138.620 50.552 1.00 44.95 . 1 6816 3 . ATOM N N PRO D 3 . 78.592 140.069 43.593 1.00 21.32 . 1 6817 3 . ATOM C CA PRO D 3 . 77.555 140.014 42.568 1.00 14.23 . 1 6818 3 . ATOM C C PRO D 3 . 76.204 140.415 43.179 1.00 14.97 . 1 6819 3 . ATOM O O PRO D 3 . 76.009 140.285 44.392 1.00 7.77 . 1 6820 3 . ATOM C CB PRO D 3 . 77.561 138.531 42.175 1.00 17.68 . 1 6821 3 . ATOM C CG PRO D 3 . 78.922 138.081 42.518 1.00 9.59 . 1 6822 3 . ATOM C CD PRO D 3 . 79.199 138.738 43.802 1.00 12.84 . 1 6823 4 . ATOM N N ILE D 4 . 75.288 140.895 42.339 1.00 9.15 . 1 6824 4 . ATOM C CA ILE D 4 . 73.966 141.298 42.784 1.00 13.22 . 1 6825 4 . ATOM C C ILE D 4 . 72.880 140.403 42.159 1.00 16.08 . 1 6826 4 . ATOM O O ILE D 4 . 73.055 139.871 41.058 1.00 12.98 . 1 6827 4 . ATOM C CB ILE D 4 . 73.645 142.764 42.379 1.00 17.07 . 1 6828 4 . ATOM C CG1 ILE D 4 . 74.670 143.731 42.940 1.00 18.35 . 1 6829 4 . ATOM C CG2 ILE D 4 . 72.278 143.179 42.898 1.00 15.43 . 1 6830 4 . ATOM C CD1 ILE D 4 . 74.502 145.112 42.360 1.00 18.70 . 1 6831 5 . ATOM N N SER D 5 . 71.769 140.238 42.885 1.00 13.92 . 1 6832 5 . ATOM C CA SER D 5 . 70.618 139.462 42.423 1.00 9.59 . 1 6833 5 . ATOM C C SER D 5 . 69.369 140.285 42.674 1.00 16.10 . 1 6834 5 . ATOM O O SER D 5 . 69.068 140.643 43.817 1.00 20.69 . 1 6835 5 . ATOM C CB SER D 5 . 70.490 138.132 43.144 1.00 5.47 . 1 6836 5 . ATOM O OG SER D 5 . 71.525 137.257 42.757 1.00 11.52 . 1 6837 6 . ATOM N N ILE D 6 . 68.692 140.635 41.584 1.00 12.04 . 1 6838 6 . ATOM C CA ILE D 6 . 67.483 141.432 41.623 1.00 11.94 . 1 6839 6 . ATOM C C ILE D 6 . 66.276 140.530 41.744 1.00 14.98 . 1 6840 6 . ATOM O O ILE D 6 . 66.194 139.484 41.103 1.00 17.69 . 1 6841 6 . ATOM C CB ILE D 6 . 67.338 142.313 40.349 1.00 13.18 . 1 6842 6 . ATOM C CG1 ILE D 6 . 68.397 143.413 40.343 1.00 9.44 . 1 6843 6 . ATOM C CG2 ILE D 6 . 65.949 142.911 40.250 1.00 12.55 . 1 6844 6 . ATOM C CD1 ILE D 6 . 68.317 144.312 39.126 1.00 13.79 . 1 6845 7 . ATOM N N ILE D 7 . 65.365 140.929 42.624 1.00 13.32 . 1 6846 7 . ATOM C CA ILE D 7 . 64.134 140.206 42.855 1.00 10.00 . 1 6847 7 . ATOM C C ILE D 7 . 63.042 141.245 42.921 1.00 11.96 . 1 6848 7 . ATOM O O ILE D 7 . 63.080 142.137 43.773 1.00 10.52 . 1 6849 7 . ATOM C CB ILE D 7 . 64.139 139.433 44.187 1.00 9.58 . 1 6850 7 . ATOM C CG1 ILE D 7 . 65.229 138.345 44.175 1.00 10.19 . 1 6851 7 . ATOM C CG2 ILE D 7 . 62.781 138.799 44.403 1.00 5.30 . 1 6852 7 . ATOM C CD1 ILE D 7 . 65.413 137.616 45.484 1.00 2.68 . 1 6853 8 . ATOM N N GLY D 8 . 62.118 141.169 41.964 1.00 12.25 . 1 6854 8 . ATOM C CA GLY D 8 . 60.995 142.084 41.923 1.00 9.76 . 1 6855 8 . ATOM C C GLY D 8 . 59.870 141.523 42.779 1.00 14.20 . 1 6856 8 . ATOM O O GLY D 8 . 59.668 140.310 42.850 1.00 13.27 . 1 6857 9 . ATOM N N VAL D 9 . 59.181 142.398 43.499 1.00 14.21 . 1 6858 9 . ATOM C CA VAL D 9 . 58.074 141.988 44.349 1.00 14.21 . 1 6859 9 . ATOM C C VAL D 9 . 56.938 142.939 44.019 1.00 16.29 . 1 6860 9 . ATOM O O VAL D 9 . 56.800 143.992 44.632 1.00 12.80 . 1 6861 9 . ATOM C CB VAL D 9 . 58.402 142.095 45.853 1.00 11.59 . 1 6862 9 . ATOM C CG1 VAL D 9 . 57.346 141.361 46.649 1.00 16.81 . 1 6863 9 . ATOM C CG2 VAL D 9 . 59.773 141.502 46.153 1.00 14.73 . 1 6864 10 . ATOM N N PRO D 10 . 56.139 142.590 43.000 1.00 15.75 . 1 6865 10 . ATOM C CA PRO D 10 . 54.994 143.358 42.512 1.00 14.69 . 1 6866 10 . ATOM C C PRO D 10 . 53.846 143.355 43.511 1.00 15.86 . 1 6867 10 . ATOM O O PRO D 10 . 52.756 142.895 43.210 1.00 19.92 . 1 6868 10 . ATOM C CB PRO D 10 . 54.636 142.619 41.230 1.00 12.76 . 1 6869 10 . ATOM C CG PRO D 10 . 54.984 141.197 41.569 1.00 14.16 . 1 6870 10 . ATOM C CD PRO D 10 . 56.310 141.349 42.221 1.00 14.69 . 1 6871 11 . ATOM N N MET D 11 . 54.084 143.970 44.664 1.00 18.26 . 1 6872 11 . ATOM C CA MET D 11 . 53.134 144.018 45.764 1.00 17.72 . 1 6873 11 . ATOM C C MET D 11 . 52.438 145.362 45.987 1.00 16.82 . 1 6874 11 . ATOM O O MET D 11 . 53.086 146.401 46.029 1.00 15.81 . 1 6875 11 . ATOM C CB MET D 11 . 53.895 143.615 47.040 1.00 22.02 . 1 6876 11 . ATOM C CG MET D 11 . 53.126 143.721 48.338 1.00 23.40 . 1 6877 11 . ATOM S SD MET D 11 . 52.122 142.272 48.606 1.00 22.53 . 1 6878 11 . ATOM C CE MET D 11 . 53.086 141.451 49.798 1.00 18.20 . 1 6879 12 . ATOM N N ASP D 12 . 51.114 145.341 46.134 1.00 23.44 . 1 6880 12 . ATOM C CA ASP D 12 . 50.350 146.564 46.434 1.00 25.21 . 1 6881 12 . ATOM C C ASP D 12 . 49.292 146.308 47.519 1.00 27.17 . 1 6882 12 . ATOM O O ASP D 12 . 48.540 147.200 47.897 1.00 27.36 . 1 6883 12 . ATOM C CB ASP D 12 . 49.740 147.210 45.178 1.00 28.22 . 1 6884 12 . ATOM C CG ASP D 12 . 48.600 146.410 44.557 1.00 32.55 . 1 6885 12 . ATOM O OD1 ASP D 12 . 48.179 145.364 45.091 1.00 37.77 . 1 6886 12 . ATOM O OD2 ASP D 12 . 48.118 146.850 43.492 1.00 39.22 . 1 6887 13 . ATOM N N LEU D 13 . 49.268 145.071 48.015 1.00 27.24 . 1 6888 13 . ATOM C CA LEU D 13 . 48.346 144.639 49.048 1.00 21.77 . 1 6889 13 . ATOM C C LEU D 13 . 48.711 145.203 50.397 1.00 20.66 . 1 6890 13 . ATOM O O LEU D 13 . 47.933 145.090 51.341 1.00 23.98 . 1 6891 13 . ATOM C CB LEU D 13 . 48.315 143.122 49.133 1.00 23.06 . 1 6892 13 . ATOM C CG LEU D 13 . 47.725 142.442 47.906 1.00 20.08 . 1 6893 13 . ATOM C CD1 LEU D 13 . 47.781 140.943 48.080 1.00 20.93 . 1 6894 13 . ATOM C CD2 LEU D 13 . 46.318 142.896 47.695 1.00 19.27 . 1 6895 14 . ATOM N N GLY D 14 . 49.899 145.792 50.495 1.00 14.91 . 1 6896 14 . ATOM C CA GLY D 14 . 50.328 146.402 51.743 1.00 15.24 . 1 6897 14 . ATOM C C GLY D 14 . 49.692 147.764 52.004 1.00 15.85 . 1 6898 14 . ATOM O O GLY D 14 . 49.857 148.336 53.076 1.00 14.40 . 1 6899 15 . ATOM N N GLN D 15 . 48.967 148.280 51.013 1.00 18.02 . 1 6900 15 . ATOM C CA GLN D 15 . 48.291 149.564 51.099 1.00 11.86 . 1 6901 15 . ATOM C C GLN D 15 . 47.131 149.604 50.108 1.00 15.70 . 1 6902 15 . ATOM O O GLN D 15 . 46.822 148.601 49.484 1.00 26.53 . 1 6903 15 . ATOM C CB GLN D 15 . 49.284 150.698 50.854 1.00 17.34 . 1 6904 15 . ATOM C CG GLN D 15 . 50.241 150.487 49.679 1.00 12.99 . 1 6905 15 . ATOM C CD GLN D 15 . 49.667 150.946 48.347 1.00 16.96 . 1 6906 15 . ATOM O OE1 GLN D 15 . 49.734 152.130 48.010 1.00 8.01 . 1 6907 15 . ATOM N NE2 GLN D 15 . 49.128 150.002 47.572 1.00 15.03 . 1 6908 16 . ATOM N N THR D 16 . 46.538 150.770 49.894 1.00 18.62 . 1 6909 16 . ATOM C CA THR D 16 . 45.372 150.867 49.017 1.00 17.58 . 1 6910 16 . ATOM C C THR D 16 . 45.471 151.518 47.635 1.00 20.45 . 1 6911 16 . ATOM O O THR D 16 . 44.512 151.462 46.868 1.00 23.16 . 1 6912 16 . ATOM C CB THR D 16 . 44.208 151.542 49.759 1.00 13.76 . 1 6913 16 . ATOM O OG1 THR D 16 . 44.593 152.870 50.146 1.00 21.87 . 1 6914 16 . ATOM C CG2 THR D 16 . 43.853 150.734 50.997 1.00 6.96 . 1 6915 17 . ATOM N N ARG D 17 . 46.577 152.185 47.332 1.00 17.28 . 1 6916 17 . ATOM C CA ARG D 17 . 46.715 152.807 46.023 1.00 16.38 . 1 6917 17 . ATOM C C ARG D 17 . 47.210 151.747 45.073 1.00 11.74 . 1 6918 17 . ATOM O O ARG D 17 . 48.248 151.154 45.297 1.00 8.63 . 1 6919 17 . ATOM C CB ARG D 17 . 47.721 153.962 46.073 1.00 15.77 . 1 6920 17 . ATOM C CG ARG D 17 . 47.448 154.914 47.205 1.00 16.19 . 1 6921 17 . ATOM C CD ARG D 17 . 46.393 155.916 46.869 1.00 15.30 . 1 6922 17 . ATOM N NE ARG D 17 . 46.994 157.245 46.819 1.00 18.14 . 1 6923 17 . ATOM C CZ ARG D 17 . 46.867 158.077 45.799 1.00 17.08 . 1 6924 17 . ATOM N NH1 ARG D 17 . 46.146 157.722 44.742 1.00 26.11 . 1 6925 17 . ATOM N NH2 ARG D 17 . 47.506 159.237 45.809 1.00 28.69 . 1 6926 18 . ATOM N N ARG D 18 . 46.442 151.461 44.038 1.00 15.99 . 1 6927 18 . ATOM C CA ARG D 18 . 46.882 150.467 43.070 1.00 26.32 . 1 6928 18 . ATOM C C ARG D 18 . 48.023 151.019 42.196 1.00 21.61 . 1 6929 18 . ATOM O O ARG D 18 . 48.235 152.232 42.128 1.00 14.31 . 1 6930 18 . ATOM C CB ARG D 18 . 45.688 149.982 42.239 1.00 29.88 . 1 6931 18 . ATOM C CG ARG D 18 . 44.665 149.229 43.086 1.00 43.29 . 1 6932 18 . ATOM C CD ARG D 18 . 45.325 148.029 43.795 1.00 52.74 . 1 6933 18 . ATOM N NE ARG D 18 . 44.736 147.707 45.101 1.00 57.80 . 1 6934 18 . ATOM C CZ ARG D 18 . 45.351 147.850 46.282 1.00 58.53 . 1 6935 18 . ATOM N NH1 ARG D 18 . 46.593 148.317 46.357 1.00 48.42 . 1 6936 18 . ATOM N NH2 ARG D 18 . 44.714 147.511 47.402 1.00 63.49 . 1 6937 19 . ATOM N N GLY D 19 . 48.817 150.127 41.619 1.00 21.08 . 1 6938 19 . ATOM C CA GLY D 19 . 49.901 150.586 40.770 1.00 23.09 . 1 6939 19 . ATOM C C GLY D 19 . 51.303 150.383 41.307 1.00 18.84 . 1 6940 19 . ATOM O O GLY D 19 . 52.235 150.216 40.523 1.00 14.27 . 1 6941 20 . ATOM N N VAL D 20 . 51.453 150.361 42.629 1.00 16.54 . 1 6942 20 . ATOM C CA VAL D 20 . 52.766 150.188 43.242 1.00 17.85 . 1 6943 20 . ATOM C C VAL D 20 . 53.340 148.817 42.940 1.00 17.08 . 1 6944 20 . ATOM O O VAL D 20 . 54.517 148.550 43.161 1.00 18.35 . 1 6945 20 . ATOM C CB VAL D 20 . 52.739 150.500 44.763 1.00 17.58 . 1 6946 20 . ATOM C CG1 VAL D 20 . 51.680 149.706 45.445 1.00 21.56 . 1 6947 20 . ATOM C CG2 VAL D 20 . 54.091 150.256 45.403 1.00 10.57 . 1 6948 21 . ATOM N N ASP D 21 . 52.503 147.956 42.392 1.00 13.01 . 1 6949 21 . ATOM C CA ASP D 21 . 52.938 146.633 42.001 1.00 10.80 . 1 6950 21 . ATOM C C ASP D 21 . 53.699 146.722 40.662 1.00 12.01 . 1 6951 21 . ATOM O O ASP D 21 . 54.313 145.748 40.227 1.00 10.62 . 1 6952 21 . ATOM C CB ASP D 21 . 51.722 145.754 41.852 1.00 8.96 . 1 6953 21 . ATOM C CG ASP D 21 . 50.760 146.285 40.823 1.00 16.46 . 1 6954 21 . ATOM O OD1 ASP D 21 . 50.242 147.404 40.986 1.00 23.15 . 1 6955 21 . ATOM O OD2 ASP D 21 . 50.537 145.571 39.835 1.00 13.74 . 1 6956 22 . ATOM N N MET D 22 . 53.605 147.883 39.998 1.00 13.75 . 1 6957 22 . ATOM C CA MET D 22 . 54.287 148.149 38.722 1.00 10.46 . 1 6958 22 . ATOM C C MET D 22 . 55.667 148.740 38.957 1.00 9.41 . 1 6959 22 . ATOM O O MET D 22 . 56.397 149.040 38.014 1.00 14.00 . 1 6960 22 . ATOM C CB MET D 22 . 53.485 149.125 37.851 1.00 9.35 . 1 6961 22 . ATOM C CG MET D 22 . 52.043 148.704 37.574 1.00 22.39 . 1 6962 22 . ATOM S SD MET D 22 . 51.058 149.876 36.556 1.00 23.51 . 1 6963 22 . ATOM C CE MET D 22 . 50.558 148.742 35.261 1.00 31.74 . 1 6964 23 . ATOM N N GLY D 23 . 56.016 148.917 40.227 1.00 12.79 . 1 6965 23 . ATOM C CA GLY D 23 . 57.301 149.483 40.600 1.00 9.36 . 1 6966 23 . ATOM C C GLY D 23 . 58.489 148.726 40.060 1.00 10.21 . 1 6967 23 . ATOM O O GLY D 23 . 59.377 149.348 39.476 1.00 12.12 . 1 6968 24 . ATOM N N PRO D 24 . 58.545 147.388 40.240 1.00 12.31 . 1 6969 24 . ATOM C CA PRO D 24 . 59.669 146.580 39.748 1.00 10.55 . 1 6970 24 . ATOM C C PRO D 24 . 59.983 146.783 38.266 1.00 15.90 . 1 6971 24 . ATOM O O PRO D 24 . 61.146 146.985 37.898 1.00 16.24 . 1 6972 24 . ATOM C CB PRO D 24 . 59.217 145.148 40.039 1.00 4.91 . 1 6973 24 . ATOM C CG PRO D 24 . 58.394 145.301 41.258 1.00 6.28 . 1 6974 24 . ATOM C CD PRO D 24 . 57.595 146.551 40.998 1.00 11.82 . 1 6975 25 . ATOM N N SER D 25 . 58.950 146.780 37.425 1.00 17.25 . 1 6976 25 . ATOM C CA SER D 25 . 59.165 146.932 35.992 1.00 24.12 . 1 6977 25 . ATOM C C SER D 25 . 59.434 148.337 35.560 1.00 21.28 . 1 6978 25 . ATOM O O SER D 25 . 60.079 148.561 34.545 1.00 18.23 . 1 6979 25 . ATOM C CB SER D 25 . 58.035 146.304 35.180 1.00 32.09 . 1 6980 25 . ATOM O OG SER D 25 . 58.292 144.905 35.032 1.00 41.22 . 1 6981 26 . ATOM N N ALA D 26 . 58.950 149.285 36.352 1.00 25.26 . 1 6982 26 . ATOM C CA ALA D 26 . 59.171 150.706 36.093 1.00 19.88 . 1 6983 26 . ATOM C C ALA D 26 . 60.646 151.003 36.326 1.00 19.76 . 1 6984 26 . ATOM O O ALA D 26 . 61.246 151.786 35.589 1.00 21.79 . 1 6985 26 . ATOM C CB ALA D 26 . 58.326 151.538 37.018 1.00 15.21 . 1 6986 27 . ATOM N N MET D 27 . 61.229 150.365 37.342 1.00 15.19 . 1 6987 27 . ATOM C CA MET D 27 . 62.640 150.555 37.643 1.00 14.75 . 1 6988 27 . ATOM C C MET D 27 . 63.525 149.810 36.663 1.00 18.68 . 1 6989 27 . ATOM O O MET D 27 . 64.611 150.278 36.334 1.00 24.40 . 1 6990 27 . ATOM C CB MET D 27 . 62.957 150.133 39.067 1.00 11.23 . 1 6991 27 . ATOM C CG MET D 27 . 62.277 150.998 40.092 1.00 15.41 . 1 6992 27 . ATOM S SD MET D 27 . 62.768 150.700 41.778 1.00 10.77 . 1 6993 27 . ATOM C CE MET D 27 . 61.453 149.612 42.302 1.00 8.49 . 1 6994 28 . ATOM N N ARG D 28 . 63.078 148.637 36.219 1.00 17.28 . 1 6995 28 . ATOM C CA ARG D 28 . 63.833 147.863 35.235 1.00 10.02 . 1 6996 28 . ATOM C C ARG D 28 . 63.886 148.703 33.965 1.00 9.48 . 1 6997 28 . ATOM O O ARG D 28 . 64.936 148.848 33.374 1.00 12.22 . 1 6998 28 . ATOM C CB ARG D 28 . 63.130 146.532 34.936 1.00 11.46 . 1 6999 28 . ATOM C CG ARG D 28 . 63.436 145.409 35.905 1.00 3.24 . 1 7000 28 . ATOM C CD ARG D 28 . 62.487 144.268 35.691 1.00 5.72 . 1 7001 28 . ATOM N NE ARG D 28 . 62.803 143.116 36.532 1.00 5.04 . 1 7002 28 . ATOM C CZ ARG D 28 . 62.000 142.588 37.453 1.00 3.63 . 1 7003 28 . ATOM N NH1 ARG D 28 . 60.797 143.087 37.688 1.00 2.54 . 1 7004 28 . ATOM N NH2 ARG D 28 . 62.437 141.567 38.173 1.00 12.76 . 1 7005 29 . ATOM N N TYR D 29 . 62.740 149.261 33.570 1.00 10.22 . 1 7006 29 . ATOM C CA TYR D 29 . 62.614 150.101 32.378 1.00 9.76 . 1 7007 29 . ATOM C C TYR D 29 . 63.421 151.376 32.595 1.00 11.23 . 1 7008 29 . ATOM O O TYR D 29 . 63.926 151.969 31.640 1.00 9.54 . 1 7009 29 . ATOM C CB TYR D 29 . 61.129 150.440 32.080 1.00 8.41 . 1 7010 29 . ATOM C CG TYR D 29 . 60.302 149.255 31.650 1.00 14.69 . 1 7011 29 . ATOM C CD1 TYR D 29 . 60.923 148.084 31.230 1.00 17.79 . 1 7012 29 . ATOM C CD2 TYR D 29 . 58.905 149.268 31.731 1.00 16.58 . 1 7013 29 . ATOM C CE1 TYR D 29 . 60.196 146.957 30.924 1.00 24.27 . 1 7014 29 . ATOM C CE2 TYR D 29 . 58.156 148.141 31.421 1.00 22.15 . 1 7015 29 . ATOM C CZ TYR D 29 . 58.827 146.977 31.030 1.00 29.66 . 1 7016 29 . ATOM O OH TYR D 29 . 58.201 145.771 30.876 1.00 28.75 . 1 7017 30 . ATOM N N ALA D 30 . 63.536 151.804 33.852 1.00 11.43 . 1 7018 30 . ATOM C CA ALA D 30 . 64.311 152.992 34.163 1.00 6.17 . 1 7019 30 . ATOM C C ALA D 30 . 65.798 152.662 33.978 1.00 8.51 . 1 7020 30 . ATOM O O ALA D 30 . 66.644 153.519 34.115 1.00 19.61 . 1 7021 30 . ATOM C CB ALA D 30 . 64.017 153.474 35.578 1.00 1.19 . 1 7022 31 . ATOM N N GLY D 31 . 66.106 151.405 33.682 1.00 11.14 . 1 7023 31 . ATOM C CA GLY D 31 . 67.471 150.993 33.420 1.00 12.50 . 1 7024 31 . ATOM C C GLY D 31 . 68.354 150.546 34.562 1.00 16.50 . 1 7025 31 . ATOM O O GLY D 31 . 69.552 150.806 34.541 1.00 21.21 . 1 7026 32 . ATOM N N VAL D 32 . 67.806 149.802 35.510 1.00 17.67 . 1 7027 32 . ATOM C CA VAL D 32 . 68.601 149.352 36.648 1.00 17.20 . 1 7028 32 . ATOM C C VAL D 32 . 69.749 148.396 36.299 1.00 16.25 . 1 7029 32 . ATOM O O VAL D 32 . 70.847 148.536 36.824 1.00 11.07 . 1 7030 32 . ATOM C CB VAL D 32 . 67.700 148.742 37.770 1.00 16.77 . 1 7031 32 . ATOM C CG1 VAL D 32 . 67.005 147.471 37.295 1.00 8.27 . 1 7032 32 . ATOM C CG2 VAL D 32 . 68.523 148.497 39.031 1.00 13.91 . 1 7033 33 . ATOM N N ILE D 33 . 69.492 147.438 35.416 1.00 16.21 . 1 7034 33 . ATOM C CA ILE D 33 . 70.494 146.459 35.003 1.00 16.28 . 1 7035 33 . ATOM C C ILE D 33 . 71.655 147.141 34.308 1.00 17.71 . 1 7036 33 . ATOM O O ILE D 33 . 72.811 146.944 34.672 1.00 20.50 . 1 7037 33 . ATOM C CB ILE D 33 . 69.881 145.428 34.033 1.00 19.23 . 1 7038 33 . ATOM C CG1 ILE D 33 . 68.786 144.626 34.732 1.00 9.67 . 1 7039 33 . ATOM C CG2 ILE D 33 . 70.943 144.529 33.457 1.00 14.83 . 1 7040 33 . ATOM C CD1 ILE D 33 . 69.258 143.887 35.925 1.00 5.76 . 1 7041 34 . ATOM N N GLU D 34 . 71.321 147.945 33.306 1.00 12.98 . 1 7042 34 . ATOM C CA GLU D 34 . 72.270 148.706 32.517 1.00 12.12 . 1 7043 34 . ATOM C C GLU D 34 . 73.186 149.521 33.416 1.00 14.74 . 1 7044 34 . ATOM O O GLU D 34 . 74.406 149.513 33.262 1.00 17.45 . 1 7045 34 . ATOM C CB GLU D 34 . 71.496 149.681 31.644 1.00 13.04 . 1 7046 34 . ATOM C CG GLU D 34 . 70.593 149.062 30.549 1.00 29.62 . 1 7047 34 . ATOM C CD GLU D 34 . 69.384 148.258 31.049 1.00 24.84 . 1 7048 34 . ATOM O OE1 GLU D 34 . 68.804 148.586 32.106 1.00 21.05 . 1 7049 34 . ATOM O OE2 GLU D 34 . 69.013 147.288 30.349 1.00 26.43 . 1 7050 35 . ATOM N N ARG D 35 . 72.557 150.254 34.330 1.00 17.76 . 1 7051 35 . ATOM C CA ARG D 35 . 73.225 151.117 35.287 1.00 20.59 . 1 7052 35 . ATOM C C ARG D 35 . 74.287 150.354 36.097 1.00 23.12 . 1 7053 35 . ATOM O O ARG D 35 . 75.446 150.787 36.198 1.00 26.11 . 1 7054 35 . ATOM C CB ARG D 35 . 72.168 151.712 36.225 1.00 24.28 . 1 7055 35 . ATOM C CG ARG D 35 . 72.629 152.871 37.081 1.00 25.66 . 1 7056 35 . ATOM C CD ARG D 35 . 73.008 154.009 36.187 1.00 28.13 . 1 7057 35 . ATOM N NE ARG D 35 . 73.106 155.262 36.916 1.00 31.74 . 1 7058 35 . ATOM C CZ ARG D 35 . 72.226 156.255 36.826 1.00 33.29 . 1 7059 35 . ATOM N NH1 ARG D 35 . 71.163 156.136 36.034 1.00 33.79 . 1 7060 35 . ATOM N NH2 ARG D 35 . 72.435 157.382 37.505 1.00 34.67 . 1 7061 36 . ATOM N N LEU D 36 . 73.893 149.201 36.633 1.00 21.90 . 1 7062 36 . ATOM C CA LEU D 36 . 74.781 148.385 37.459 1.00 23.40 . 1 7063 36 . ATOM C C LEU D 36 . 75.835 147.628 36.666 1.00 22.62 . 1 7064 36 . ATOM O O LEU D 36 . 76.942 147.393 37.152 1.00 21.45 . 1 7065 36 . ATOM C CB LEU D 36 . 73.973 147.427 38.352 1.00 18.56 . 1 7066 36 . ATOM C CG LEU D 36 . 73.054 148.148 39.338 1.00 23.12 . 1 7067 36 . ATOM C CD1 LEU D 36 . 72.269 147.156 40.188 1.00 25.45 . 1 7068 36 . ATOM C CD2 LEU D 36 . 73.881 149.084 40.204 1.00 22.66 . 1 7069 37 . ATOM N N GLU D 37 . 75.496 147.229 35.449 1.00 20.78 . 1 7070 37 . ATOM C CA GLU D 37 . 76.460 146.528 34.619 1.00 19.11 . 1 7071 37 . ATOM C C GLU D 37 . 77.608 147.449 34.267 1.00 20.56 . 1 7072 37 . ATOM O O GLU D 37 . 78.736 147.003 34.146 1.00 27.33 . 1 7073 37 . ATOM C CB GLU D 37 . 75.828 146.038 33.335 1.00 14.71 . 1 7074 37 . ATOM C CG GLU D 37 . 74.984 144.803 33.481 1.00 22.17 . 1 7075 37 . ATOM C CD GLU D 37 . 74.365 144.348 32.166 1.00 25.61 . 1 7076 37 . ATOM O OE1 GLU D 37 . 74.117 145.199 31.277 1.00 27.43 . 1 7077 37 . ATOM O OE2 GLU D 37 . 74.123 143.134 32.027 1.00 29.54 . 1 7078 38 . ATOM N N ARG D 38 . 77.310 148.730 34.091 1.00 23.45 . 1 7079 38 . ATOM C CA ARG D 38 . 78.321 149.717 33.755 1.00 25.31 . 1 7080 38 . ATOM C C ARG D 38 . 79.364 149.841 34.845 1.00 25.99 . 1 7081 38 . ATOM O O ARG D 38 . 80.498 150.193 34.545 1.00 26.61 . 1 7082 38 . ATOM C CB ARG D 38 . 77.683 151.078 33.512 1.00 32.87 . 1 7083 38 . ATOM C CG ARG D 38 . 76.937 151.197 32.208 1.00 43.73 . 1 7084 38 . ATOM C CD ARG D 38 . 76.352 152.603 32.047 1.00 61.13 . 1 7085 38 . ATOM N NE ARG D 38 . 74.890 152.636 32.160 1.00 69.91 . 1 7086 38 . ATOM C CZ ARG D 38 . 74.203 153.631 32.719 1.00 75.84 . 1 7087 38 . ATOM N NH1 ARG D 38 . 74.837 154.688 33.225 1.00 79.18 . 1 7088 38 . ATOM N NH2 ARG D 38 . 72.876 153.564 32.782 1.00 78.75 . 1 7089 39 . ATOM N N LEU D 39 . 78.964 149.591 36.101 1.00 24.59 . 1 7090 39 . ATOM C CA LEU D 39 . 79.860 149.645 37.257 1.00 20.12 . 1 7091 39 . ATOM C C LEU D 39 . 80.607 148.305 37.372 1.00 24.22 . 1 7092 39 . ATOM O O LEU D 39 . 81.245 148.017 38.392 1.00 27.16 . 1 7093 39 . ATOM C CB LEU D 39 . 79.057 149.917 38.527 1.00 23.67 . 1 7094 39 . ATOM C CG LEU D 39 . 78.232 151.199 38.569 1.00 23.04 . 1 7095 39 . ATOM C CD1 LEU D 39 . 77.453 151.294 39.878 1.00 24.65 . 1 7096 39 . ATOM C CD2 LEU D 39 . 79.162 152.365 38.409 1.00 17.91 . 1 7097 40 . ATOM N N HIS D 40 . 80.506 147.509 36.298 1.00 24.93 . 1 7098 40 . ATOM C CA HIS D 40 . 81.112 146.179 36.137 1.00 26.07 . 1 7099 40 . ATOM C C HIS D 40 . 80.664 145.095 37.100 1.00 24.42 . 1 7100 40 . ATOM O O HIS D 40 . 81.440 144.210 37.458 1.00 26.44 . 1 7101 40 . ATOM C CB HIS D 40 . 82.634 146.255 36.116 1.00 32.33 . 1 7102 40 . ATOM C CG HIS D 40 . 83.183 146.920 34.901 1.00 30.34 . 1 7103 40 . ATOM N ND1 HIS D 40 . 83.176 146.321 33.661 1.00 36.93 . 1 7104 40 . ATOM C CD2 HIS D 40 . 83.761 148.132 34.731 1.00 35.56 . 1 7105 40 . ATOM C CE1 HIS D 40 . 83.724 147.136 32.777 1.00 40.45 . 1 7106 40 . ATOM N NE2 HIS D 40 . 84.088 148.242 33.402 1.00 41.16 . 1 7107 41 . ATOM N N TYR D 41 . 79.411 145.179 37.516 1.00 21.37 . 1 7108 41 . ATOM C CA TYR D 41 . 78.822 144.208 38.423 1.00 20.34 . 1 7109 41 . ATOM C C TYR D 41 . 78.289 142.998 37.670 1.00 23.04 . 1 7110 41 . ATOM O O TYR D 41 . 77.907 143.084 36.503 1.00 23.67 . 1 7111 41 . ATOM C CB TYR D 41 . 77.635 144.823 39.166 1.00 18.44 . 1 7112 41 . ATOM C CG TYR D 41 . 77.996 145.660 40.356 1.00 20.38 . 1 7113 41 . ATOM C CD1 TYR D 41 . 78.176 145.070 41.601 1.00 16.13 . 1 7114 41 . ATOM C CD2 TYR D 41 . 78.187 147.042 40.240 1.00 12.83 . 1 7115 41 . ATOM C CE1 TYR D 41 . 78.542 145.823 42.695 1.00 15.16 . 1 7116 41 . ATOM C CE2 TYR D 41 . 78.555 147.802 41.335 1.00 9.68 . 1 7117 41 . ATOM C CZ TYR D 41 . 78.733 147.178 42.563 1.00 9.65 . 1 7118 41 . ATOM O OH TYR D 41 . 79.130 147.881 43.674 1.00 17.49 . 1 7119 42 . ATOM N N ASP D 42 . 78.247 141.865 38.359 1.00 24.91 . 1 7120 42 . ATOM C CA ASP D 42 . 77.697 140.640 37.805 1.00 20.85 . 1 7121 42 . ATOM C C ASP D 42 . 76.284 140.757 38.355 1.00 28.18 . 1 7122 42 . ATOM O O ASP D 42 . 76.017 140.430 39.519 1.00 27.05 . 1 7123 42 . ATOM C CB ASP D 42 . 78.389 139.416 38.390 1.00 22.41 . 1 7124 42 . ATOM C CG ASP D 42 . 77.575 138.157 38.234 1.00 26.70 . 1 7125 42 . ATOM O OD1 ASP D 42 . 76.930 137.966 37.186 1.00 36.92 . 1 7126 42 . ATOM O OD2 ASP D 42 . 77.570 137.351 39.171 1.00 21.52 . 1 7127 43 . ATOM N N ILE D 43 . 75.415 141.366 37.558 1.00 29.36 . 1 7128 43 . ATOM C CA ILE D 43 . 74.032 141.577 37.961 1.00 27.54 . 1 7129 43 . ATOM C C ILE D 43 . 73.171 140.489 37.346 1.00 23.34 . 1 7130 43 . ATOM O O ILE D 43 . 73.380 140.100 36.204 1.00 29.95 . 1 7131 43 . ATOM C CB ILE D 43 . 73.559 143.015 37.597 1.00 26.38 . 1 7132 43 . ATOM C CG1 ILE D 43 . 72.107 143.226 37.967 1.00 31.36 . 1 7133 43 . ATOM C CG2 ILE D 43 . 73.779 143.304 36.160 1.00 33.62 . 1 7134 43 . ATOM C CD1 ILE D 43 . 71.911 143.433 39.424 1.00 37.96 . 1 7135 44 . ATOM N N GLU D 44 . 72.257 139.953 38.151 1.00 21.30 . 1 7136 44 . ATOM C CA GLU D 44 . 71.361 138.861 37.756 1.00 18.06 . 1 7137 44 . ATOM C C GLU D 44 . 69.908 139.143 38.162 1.00 17.09 . 1 7138 44 . ATOM O O GLU D 44 . 69.635 139.432 39.322 1.00 11.84 . 1 7139 44 . ATOM C CB GLU D 44 . 71.830 137.585 38.437 1.00 12.48 . 1 7140 44 . ATOM C CG GLU D 44 . 70.822 136.485 38.455 1.00 22.06 . 1 7141 44 . ATOM C CD GLU D 44 . 71.092 135.487 39.555 1.00 26.08 . 1 7142 44 . ATOM O OE1 GLU D 44 . 70.823 135.820 40.724 1.00 23.83 . 1 7143 44 . ATOM O OE2 GLU D 44 . 71.577 134.376 39.256 1.00 27.24 . 1 7144 45 . ATOM N N ASP D 45 . 68.977 139.035 37.217 1.00 14.19 . 1 7145 45 . ATOM C CA ASP D 45 . 67.568 139.294 37.515 1.00 10.02 . 1 7146 45 . ATOM C C ASP D 45 . 66.831 137.990 37.758 1.00 8.53 . 1 7147 45 . ATOM O O ASP D 45 . 66.666 137.183 36.845 1.00 9.80 . 1 7148 45 . ATOM C CB ASP D 45 . 66.915 140.036 36.354 1.00 9.87 . 1 7149 45 . ATOM C CG ASP D 45 . 65.579 140.674 36.721 1.00 18.85 . 1 7150 45 . ATOM O OD1 ASP D 45 . 64.905 140.239 37.692 1.00 13.79 . 1 7151 45 . ATOM O OD2 ASP D 45 . 65.201 141.629 36.002 1.00 19.22 . 1 7152 46 . ATOM N N LEU D 46 . 66.416 137.752 38.996 1.00 9.08 . 1 7153 46 . ATOM C CA LEU D 46 . 65.690 136.520 39.303 1.00 8.51 . 1 7154 46 . ATOM C C LEU D 46 . 64.188 136.660 39.047 1.00 10.85 . 1 7155 46 . ATOM O O LEU D 46 . 63.396 135.830 39.484 1.00 10.07 . 1 7156 46 . ATOM C CB LEU D 46 . 65.946 136.082 40.746 1.00 2.15 . 1 7157 46 . ATOM C CG LEU D 46 . 67.412 135.783 41.046 1.00 11.09 . 1 7158 46 . ATOM C CD1 LEU D 46 . 67.633 135.632 42.519 1.00 6.08 . 1 7159 46 . ATOM C CD2 LEU D 46 . 67.870 134.530 40.285 1.00 1.92 . 1 7160 47 . ATOM N N GLY D 47 . 63.793 137.717 38.348 1.00 10.02 . 1 7161 47 . ATOM C CA GLY D 47 . 62.390 137.898 38.066 1.00 10.77 . 1 7162 47 . ATOM C C GLY D 47 . 61.586 138.406 39.241 1.00 14.70 . 1 7163 47 . ATOM O O GLY D 47 . 62.117 139.124 40.093 1.00 14.01 . 1 7164 48 . ATOM N N ASP D 48 . 60.306 138.034 39.279 1.00 13.69 . 1 7165 48 . ATOM C CA ASP D 48 . 59.395 138.487 40.339 1.00 15.69 . 1 7166 48 . ATOM C C ASP D 48 . 58.752 137.400 41.215 1.00 15.02 . 1 7167 48 . ATOM O O ASP D 48 . 58.459 136.299 40.768 1.00 19.49 . 1 7168 48 . ATOM C CB ASP D 48 . 58.240 139.333 39.757 1.00 13.39 . 1 7169 48 . ATOM C CG ASP D 48 . 58.691 140.648 39.132 1.00 18.88 . 1 7170 48 . ATOM O OD1 ASP D 48 . 59.887 141.024 39.205 1.00 6.98 . 1 7171 48 . ATOM O OD2 ASP D 48 . 57.801 141.316 38.561 1.00 24.52 . 1 7172 49 . ATOM N N ILE D 49 . 58.469 137.771 42.454 1.00 15.65 . 1 7173 49 . ATOM C CA ILE D 49 . 57.804 136.897 43.399 1.00 13.14 . 1 7174 49 . ATOM C C ILE D 49 . 56.317 136.896 42.997 1.00 14.41 . 1 7175 49 . ATOM O O ILE D 49 . 55.732 137.953 42.724 1.00 16.40 . 1 7176 49 . ATOM C CB ILE D 49 . 57.927 137.454 44.867 1.00 10.74 . 1 7177 49 . ATOM C CG1 ILE D 49 . 59.389 137.558 45.302 1.00 2.78 . 1 7178 49 . ATOM C CG2 ILE D 49 . 57.116 136.614 45.846 1.00 7.50 . 1 7179 49 . ATOM C CD1 ILE D 49 . 60.151 136.259 45.273 1.00 3.70 . 1 7180 50 . ATOM N N PRO D 50 . 55.697 135.706 42.928 1.00 16.51 . 1 7181 50 . ATOM C CA PRO D 50 . 54.283 135.551 42.568 1.00 19.31 . 1 7182 50 . ATOM C C PRO D 50 . 53.443 136.035 43.743 1.00 22.40 . 1 7183 50 . ATOM O O PRO D 50 . 53.605 135.543 44.873 1.00 29.84 . 1 7184 50 . ATOM C CB PRO D 50 . 54.131 134.039 42.410 1.00 18.65 . 1 7185 50 . ATOM C CG PRO D 50 . 55.496 133.576 42.121 1.00 19.29 . 1 7186 50 . ATOM C CD PRO D 50 . 56.326 134.386 43.058 1.00 20.96 . 1 7187 51 . ATOM N N ILE D 51 . 52.575 137.009 43.482 1.00 18.00 . 1 7188 51 . ATOM C CA ILE D 51 . 51.729 137.579 44.525 1.00 16.07 . 1 7189 51 . ATOM C C ILE D 51 . 50.287 137.156 44.273 1.00 18.04 . 1 7190 51 . ATOM O O ILE D 51 . 49.789 137.251 43.150 1.00 21.66 . 1 7191 51 . ATOM C CB ILE D 51 . 51.821 139.133 44.545 1.00 15.63 . 1 7192 51 . ATOM C CG1 ILE D 51 . 53.289 139.593 44.498 1.00 13.71 . 1 7193 51 . ATOM C CG2 ILE D 51 . 51.080 139.703 45.751 1.00 12.80 . 1 7194 51 . ATOM C CD1 ILE D 51 . 54.168 139.113 45.626 1.00 15.39 . 1 7195 52 . ATOM N N GLY D 52 . 49.617 136.681 45.319 1.00 18.79 . 1 7196 52 . ATOM C CA GLY D 52 . 48.244 136.235 45.177 1.00 19.30 . 1 7197 52 . ATOM C C GLY D 52 . 47.246 137.338 45.415 1.00 22.09 . 1 7198 52 . ATOM O O GLY D 52 . 47.560 138.356 46.032 1.00 26.23 . 1 7199 53 . ATOM N N LYS D 53 . 46.031 137.146 44.929 1.00 27.16 . 1 7200 53 . ATOM C CA LYS D 53 . 45.014 138.168 45.110 1.00 36.15 . 1 7201 53 . ATOM C C LYS D 53 . 44.314 138.040 46.459 1.00 33.16 . 1 7202 53 . ATOM O O LYS D 53 . 43.862 136.969 46.854 1.00 32.53 . 1 7203 53 . ATOM C CB LYS D 53 . 44.036 138.192 43.932 1.00 43.10 . 1 7204 53 . ATOM C CG LYS D 53 . 43.484 136.841 43.560 1.00 58.84 . 1 7205 53 . ATOM C CD LYS D 53 . 43.768 136.486 42.103 1.00 72.00 . 1 7206 53 . ATOM C CE LYS D 53 . 45.257 136.217 41.851 1.00 80.75 . 1 7207 53 . ATOM N NZ LYS D 53 . 45.527 135.767 40.447 1.00 87.42 . 1 7208 54 . ATOM N N ALA D 54 . 44.304 139.145 47.190 1.00 30.78 . 1 7209 54 . ATOM C CA ALA D 54 . 43.708 139.195 48.507 1.00 29.16 . 1 7210 54 . ATOM C C ALA D 54 . 42.292 138.658 48.503 1.00 27.36 . 1 7211 54 . ATOM O O ALA D 54 . 41.624 138.667 47.466 1.00 31.02 . 1 7212 54 . ATOM C CB ALA D 54 . 43.707 140.632 48.996 1.00 26.05 . 1 7213 55 . ATOM N N GLU D 55 . 41.840 138.158 49.649 1.00 24.73 . 1 7214 55 . ATOM C CA GLU D 55 . 40.474 137.689 49.722 1.00 28.66 . 1 7215 55 . ATOM C C GLU D 55 . 39.570 138.866 50.060 1.00 33.97 . 1 7216 55 . ATOM O O GLU D 55 . 40.041 139.904 50.541 1.00 39.75 . 1 7217 55 . ATOM C CB GLU D 55 . 40.305 136.515 50.689 1.00 29.00 . 1 7218 55 . ATOM C CG GLU D 55 . 40.680 136.750 52.116 1.00 32.10 . 1 7219 55 . ATOM C CD GLU D 55 . 40.541 135.479 52.941 1.00 36.62 . 1 7220 55 . ATOM O OE1 GLU D 55 . 40.760 134.384 52.375 1.00 29.42 . 1 7221 55 . ATOM O OE2 GLU D 55 . 40.209 135.564 54.149 1.00 43.00 . 1 7222 56 . ATOM N N ARG D 56 . 38.286 138.737 49.732 1.00 36.08 . 1 7223 56 . ATOM C CA ARG D 56 . 37.332 139.806 49.981 1.00 37.57 . 1 7224 56 . ATOM C C ARG D 56 . 37.436 140.376 51.375 1.00 35.64 . 1 7225 56 . ATOM O O ARG D 56 . 37.480 139.657 52.363 1.00 39.37 . 1 7226 56 . ATOM C CB ARG D 56 . 35.921 139.348 49.665 1.00 42.74 . 1 7227 56 . ATOM C CG ARG D 56 . 35.690 139.227 48.176 1.00 53.78 . 1 7228 56 . ATOM C CD ARG D 56 . 34.295 138.752 47.894 1.00 65.77 . 1 7229 56 . ATOM N NE ARG D 56 . 33.903 138.924 46.498 1.00 70.35 . 1 7230 56 . ATOM C CZ ARG D 56 . 33.322 140.019 46.009 1.00 74.58 . 1 7231 56 . ATOM N NH1 ARG D 56 . 33.069 141.065 46.795 1.00 75.63 . 1 7232 56 . ATOM N NH2 ARG D 56 . 32.920 140.037 44.744 1.00 78.85 . 1 7233 57 . ATOM N N LEU D 57 . 37.573 141.686 51.419 1.00 31.69 . 1 7234 57 . ATOM C CA LEU D 57 . 37.708 142.422 52.652 1.00 32.04 . 1 7235 57 . ATOM C C LEU D 57 . 36.726 142.016 53.746 1.00 34.38 . 1 7236 57 . ATOM O O LEU D 57 . 37.120 141.895 54.920 1.00 35.98 . 1 7237 57 . ATOM C CB LEU D 57 . 37.566 143.906 52.356 1.00 26.40 . 1 7238 57 . ATOM C CG LEU D 57 . 38.583 144.880 52.947 1.00 33.74 . 1 7239 57 . ATOM C CD1 LEU D 57 . 40.025 144.391 52.836 1.00 26.51 . 1 7240 57 . ATOM C CD2 LEU D 57 . 38.410 146.184 52.196 1.00 38.64 . 1 7241 58 . ATOM N N HIS D 58 . 35.470 141.763 53.363 1.00 32.50 . 1 7242 58 . ATOM C CA HIS D 58 . 34.436 141.405 54.337 1.00 27.33 . 1 7243 58 . ATOM C C HIS D 58 . 34.604 140.037 54.951 1.00 25.50 . 1 7244 58 . ATOM O O HIS D 58 . 34.038 139.763 56.009 1.00 31.77 . 1 7245 58 . ATOM C CB HIS D 58 . 33.012 141.590 53.768 1.00 28.64 . 1 7246 58 . ATOM C CG HIS D 58 . 32.657 140.642 52.666 1.00 25.22 . 1 7247 58 . ATOM N ND1 HIS D 58 . 32.357 141.069 51.392 1.00 25.61 . 1 7248 58 . ATOM C CD2 HIS D 58 . 32.546 139.291 52.646 1.00 22.77 . 1 7249 58 . ATOM C CE1 HIS D 58 . 32.078 140.025 50.631 1.00 26.43 . 1 7250 58 . ATOM N NE2 HIS D 58 . 32.187 138.934 51.368 1.00 28.24 . 1 7251 59 . ATOM N N GLU D 59 . 35.403 139.193 54.305 1.00 20.37 . 1 7252 59 . ATOM C CA GLU D 59 . 35.642 137.841 54.799 1.00 18.59 . 1 7253 59 . ATOM C C GLU D 59 . 36.993 137.743 55.448 1.00 19.54 . 1 7254 59 . ATOM O O GLU D 59 . 37.415 136.663 55.835 1.00 21.17 . 1 7255 59 . ATOM C CB GLU D 59 . 35.558 136.824 53.665 1.00 19.97 . 1 7256 59 . ATOM C CG GLU D 59 . 36.722 136.866 52.701 1.00 24.97 . 1 7257 59 . ATOM C CD GLU D 59 . 36.594 135.834 51.617 1.00 29.50 . 1 7258 59 . ATOM O OE1 GLU D 59 . 36.106 134.723 51.921 1.00 24.33 . 1 7259 59 . ATOM O OE2 GLU D 59 . 36.986 136.132 50.465 1.00 35.60 . 1 7260 60 . ATOM N N GLN D 60 . 37.718 138.855 55.475 1.00 21.72 . 1 7261 60 . ATOM C CA GLN D 60 . 39.034 138.881 56.097 1.00 15.28 . 1 7262 60 . ATOM C C GLN D 60 . 38.855 138.890 57.625 1.00 16.48 . 1 7263 60 . ATOM O O GLN D 60 . 37.844 139.392 58.139 1.00 15.67 . 1 7264 60 . ATOM C CB GLN D 60 . 39.814 140.099 55.618 1.00 12.37 . 1 7265 60 . ATOM C CG GLN D 60 . 40.238 140.042 54.152 1.00 12.68 . 1 7266 60 . ATOM C CD GLN D 60 . 41.105 141.234 53.748 1.00 15.71 . 1 7267 60 . ATOM O OE1 GLN D 60 . 41.482 142.063 54.590 1.00 19.48 . 1 7268 60 . ATOM N NE2 GLN D 60 . 41.427 141.325 52.462 1.00 8.87 . 1 7269 61 . ATOM N N GLY D 61 . 39.816 138.299 58.334 1.00 18.84 . 1 7270 61 . ATOM C CA GLY D 61 . 39.748 138.201 59.789 1.00 17.28 . 1 7271 61 . ATOM C C GLY D 61 . 39.700 139.463 60.641 1.00 20.84 . 1 7272 61 . ATOM O O GLY D 61 . 38.879 139.544 61.570 1.00 26.03 . 1 7273 62 . ATOM N N ASP D 62 . 40.566 140.435 60.341 1.00 17.38 . 1 7274 62 . ATOM C CA ASP D 62 . 40.633 141.686 61.092 1.00 18.12 . 1 7275 62 . ATOM C C ASP D 62 . 40.863 142.847 60.133 1.00 17.58 . 1 7276 62 . ATOM O O ASP D 62 . 41.730 142.793 59.269 1.00 24.06 . 1 7277 62 . ATOM C CB ASP D 62 . 41.781 141.591 62.124 1.00 22.89 . 1 7278 62 . ATOM C CG ASP D 62 . 41.856 142.786 63.081 1.00 25.01 . 1 7279 62 . ATOM O OD1 ASP D 62 . 41.128 143.792 62.929 1.00 25.70 . 1 7280 62 . ATOM O OD2 ASP D 62 . 42.673 142.695 64.013 1.00 25.68 . 1 7281 63 . ATOM N N SER D 63 . 40.085 143.904 60.292 1.00 17.38 . 1 7282 63 . ATOM C CA SER D 63 . 40.226 145.077 59.430 1.00 19.92 . 1 7283 63 . ATOM C C SER D 63 . 41.470 145.917 59.724 1.00 22.96 . 1 7284 63 . ATOM O O SER D 63 . 41.789 146.835 58.972 1.00 23.60 . 1 7285 63 . ATOM C CB SER D 63 . 38.976 145.947 59.524 1.00 8.58 . 1 7286 63 . ATOM O OG SER D 63 . 38.483 145.932 60.854 1.00 15.94 . 1 7287 64 . ATOM N N ARG D 64 . 42.181 145.584 60.799 1.00 26.05 . 1 7288 64 . ATOM C CA ARG D 64 . 43.382 146.315 61.190 1.00 25.29 . 1 7289 64 . ATOM C C ARG D 64 . 44.590 145.686 60.524 1.00 29.51 . 1 7290 64 . ATOM O O ARG D 64 . 45.706 146.174 60.664 1.00 35.34 . 1 7291 64 . ATOM C CB ARG D 64 . 43.545 146.286 62.712 1.00 22.53 . 1 7292 64 . ATOM C CG ARG D 64 . 42.308 146.785 63.457 1.00 26.60 . 1 7293 64 . ATOM C CD ARG D 64 . 42.358 146.595 64.982 1.00 19.19 . 1 7294 64 . ATOM N NE ARG D 64 . 42.425 145.196 65.393 1.00 19.21 . 1 7295 64 . ATOM C CZ ARG D 64 . 42.888 144.786 66.574 1.00 25.92 . 1 7296 64 . ATOM N NH1 ARG D 64 . 43.303 145.662 67.490 1.00 26.79 . 1 7297 64 . ATOM N NH2 ARG D 64 . 43.095 143.494 66.783 1.00 27.90 . 1 7298 65 . ATOM N N LEU D 65 . 44.348 144.613 59.778 1.00 26.97 . 1 7299 65 . ATOM C CA LEU D 65 . 45.398 143.889 59.087 1.00 22.85 . 1 7300 65 . ATOM C C LEU D 65 . 44.875 143.462 57.741 1.00 22.10 . 1 7301 65 . ATOM O O LEU D 65 . 44.707 142.279 57.475 1.00 27.38 . 1 7302 65 . ATOM C CB LEU D 65 . 45.769 142.655 59.890 1.00 15.79 . 1 7303 65 . ATOM C CG LEU D 65 . 46.444 142.937 61.212 1.00 12.38 . 1 7304 65 . ATOM C CD1 LEU D 65 . 46.487 141.659 61.980 1.00 10.60 . 1 7305 65 . ATOM C CD2 LEU D 65 . 47.836 143.501 60.979 1.00 8.41 . 1 7306 66 . ATOM N N ARG D 66 . 44.622 144.432 56.882 1.00 19.91 . 1 7307 66 . ATOM C CA ARG D 66 . 44.087 144.138 55.559 1.00 21.38 . 1 7308 66 . ATOM C C ARG D 66 . 45.016 143.287 54.700 1.00 22.64 . 1 7309 66 . ATOM O O ARG D 66 . 46.234 143.478 54.694 1.00 20.78 . 1 7310 66 . ATOM C CB ARG D 66 . 43.769 145.427 54.819 1.00 17.04 . 1 7311 66 . ATOM C CG ARG D 66 . 43.123 146.485 55.675 1.00 13.20 . 1 7312 66 . ATOM C CD ARG D 66 . 43.383 147.832 55.055 1.00 12.96 . 1 7313 66 . ATOM N NE ARG D 66 . 42.869 147.887 53.688 1.00 17.37 . 1 7314 66 . ATOM C CZ ARG D 66 . 41.614 148.213 53.375 1.00 12.88 . 1 7315 66 . ATOM N NH1 ARG D 66 . 40.727 148.527 54.323 1.00 19.90 . 1 7316 66 . ATOM N NH2 ARG D 66 . 41.235 148.209 52.115 1.00 5.55 . 1 7317 67 . ATOM N N ASN D 67 . 44.411 142.329 54.001 1.00 23.06 . 1 7318 67 . ATOM C CA ASN D 67 . 45.108 141.426 53.090 1.00 19.77 . 1 7319 67 . ATOM C C ASN D 67 . 46.242 140.646 53.752 1.00 22.00 . 1 7320 67 . ATOM O O ASN D 67 . 47.202 140.239 53.086 1.00 26.50 . 1 7321 67 . ATOM C CB ASN D 67 . 45.625 142.225 51.887 1.00 11.72 . 1 7322 67 . ATOM C CG ASN D 67 . 44.585 143.219 51.360 1.00 12.96 . 1 7323 67 . ATOM O OD1 ASN D 67 . 43.393 142.933 51.326 1.00 15.90 . 1 7324 67 . ATOM N ND2 ASN D 67 . 45.038 144.398 50.979 1.00 14.66 . 1 7325 68 . ATOM N N LEU D 68 . 46.087 140.384 55.048 1.00 17.30 . 1 7326 68 . ATOM C CA LEU D 68 . 47.097 139.686 55.827 1.00 13.71 . 1 7327 68 . ATOM C C LEU D 68 . 47.577 138.380 55.219 1.00 14.03 . 1 7328 68 . ATOM O O LEU D 68 . 48.765 138.109 55.216 1.00 20.21 . 1 7329 68 . ATOM C CB LEU D 68 . 46.591 139.436 57.252 1.00 9.86 . 1 7330 68 . ATOM C CG LEU D 68 . 47.560 138.637 58.132 1.00 17.42 . 1 7331 68 . ATOM C CD1 LEU D 68 . 48.764 139.518 58.445 1.00 17.82 . 1 7332 68 . ATOM C CD2 LEU D 68 . 46.896 138.160 59.419 1.00 15.71 . 1 7333 69 . ATOM N N LYS D 69 . 46.655 137.575 54.707 1.00 14.81 . 1 7334 69 . ATOM C CA LYS D 69 . 47.003 136.279 54.128 1.00 17.02 . 1 7335 69 . ATOM C C LYS D 69 . 47.917 136.382 52.913 1.00 18.90 . 1 7336 69 . ATOM O O LYS D 69 . 48.994 135.767 52.866 1.00 15.82 . 1 7337 69 . ATOM C CB LYS D 69 . 45.736 135.496 53.747 1.00 20.14 . 1 7338 69 . ATOM C CG LYS D 69 . 44.935 134.947 54.947 1.00 24.00 . 1 7339 69 . ATOM C CD LYS D 69 . 43.770 134.018 54.519 1.00 20.51 . 1 7340 69 . ATOM C CE LYS D 69 . 42.956 133.535 55.744 1.00 22.15 . 1 7341 69 . ATOM N NZ LYS D 69 . 41.587 132.980 55.428 1.00 21.97 . 1 7342 70 . ATOM N N ALA D 70 . 47.480 137.179 51.943 1.00 19.22 . 1 7343 70 . ATOM C CA ALA D 70 . 48.218 137.383 50.701 1.00 20.27 . 1 7344 70 . ATOM C C ALA D 70 . 49.551 138.083 50.941 1.00 22.84 . 1 7345 70 . ATOM O O ALA D 70 . 50.558 137.757 50.302 1.00 24.09 . 1 7346 70 . ATOM C CB ALA D 70 . 47.366 138.161 49.712 1.00 17.59 . 1 7347 71 . ATOM N N VAL D 71 . 49.552 139.040 51.863 1.00 19.32 . 1 7348 71 . ATOM C CA VAL D 71 . 50.765 139.765 52.220 1.00 18.64 . 1 7349 71 . ATOM C C VAL D 71 . 51.742 138.839 52.969 1.00 19.60 . 1 7350 71 . ATOM O O VAL D 71 . 52.942 138.836 52.695 1.00 20.60 . 1 7351 71 . ATOM C CB VAL D 71 . 50.428 140.989 53.091 1.00 17.24 . 1 7352 71 . ATOM C CG1 VAL D 71 . 51.687 141.610 53.646 1.00 15.43 . 1 7353 71 . ATOM C CG2 VAL D 71 . 49.621 142.000 52.281 1.00 10.75 . 1 7354 72 . ATOM N N ALA D 72 . 51.211 138.014 53.869 1.00 17.87 . 1 7355 72 . ATOM C CA ALA D 72 . 52.028 137.088 54.640 1.00 16.74 . 1 7356 72 . ATOM C C ALA D 72 . 52.650 136.005 53.760 1.00 19.92 . 1 7357 72 . ATOM O O ALA D 72 . 53.834 135.665 53.914 1.00 20.28 . 1 7358 72 . ATOM C CB ALA D 72 . 51.196 136.453 55.762 1.00 11.51 . 1 7359 73 . ATOM N N GLU D 73 . 51.862 135.479 52.820 1.00 23.30 . 1 7360 73 . ATOM C CA GLU D 73 . 52.353 134.426 51.928 1.00 20.59 . 1 7361 73 . ATOM C C GLU D 73 . 53.370 134.925 50.931 1.00 16.52 . 1 7362 73 . ATOM O O GLU D 73 . 54.370 134.274 50.672 1.00 20.22 . 1 7363 73 . ATOM C CB GLU D 73 . 51.208 133.735 51.194 1.00 21.21 . 1 7364 73 . ATOM C CG GLU D 73 . 51.669 132.506 50.384 1.00 28.07 . 1 7365 73 . ATOM C CD GLU D 73 . 52.690 131.601 51.133 1.00 30.63 . 1 7366 73 . ATOM O OE1 GLU D 73 . 52.361 131.037 52.218 1.00 34.79 . 1 7367 73 . ATOM O OE2 GLU D 73 . 53.821 131.441 50.617 1.00 20.07 . 1 7368 74 . ATOM N N ALA D 74 . 53.102 136.087 50.366 1.00 19.98 . 1 7369 74 . ATOM C CA ALA D 74 . 54.007 136.687 49.410 1.00 21.95 . 1 7370 74 . ATOM C C ALA D 74 . 55.362 136.918 50.081 1.00 20.42 . 1 7371 74 . ATOM O O ALA D 74 . 56.400 136.618 49.499 1.00 21.79 . 1 7372 74 . ATOM C CB ALA D 74 . 53.422 137.990 48.901 1.00 16.56 . 1 7373 75 . ATOM N N ASN D 75 . 55.333 137.386 51.329 1.00 21.48 . 1 7374 75 . ATOM C CA ASN D 75 . 56.545 137.652 52.106 1.00 17.47 . 1 7375 75 . ATOM C C ASN D 75 . 57.283 136.361 52.456 1.00 17.96 . 1 7376 75 . ATOM O O ASN D 75 . 58.497 136.378 52.675 1.00 15.12 . 1 7377 75 . ATOM C CB ASN D 75 . 56.220 138.467 53.364 1.00 16.49 . 1 7378 75 . ATOM C CG ASN D 75 . 56.237 139.971 53.107 1.00 19.89 . 1 7379 75 . ATOM O OD1 ASN D 75 . 57.257 140.516 52.729 1.00 26.53 . 1 7380 75 . ATOM N ND2 ASN D 75 . 55.115 140.639 53.319 1.00 8.98 . 1 7381 76 . ATOM N N GLU D 76 . 56.557 135.242 52.491 1.00 19.98 . 1 7382 76 . ATOM C CA GLU D 76 . 57.175 133.938 52.768 1.00 16.84 . 1 7383 76 . ATOM C C GLU D 76 . 58.025 133.524 51.582 1.00 14.50 . 1 7384 76 . ATOM O O GLU D 76 . 59.160 133.072 51.739 1.00 10.39 . 1 7385 76 . ATOM C CB GLU D 76 . 56.129 132.856 53.016 1.00 16.13 . 1 7386 76 . ATOM C CG GLU D 76 . 55.756 132.694 54.482 1.00 31.51 . 1 7387 76 . ATOM C CD GLU D 76 . 56.948 132.341 55.403 1.00 38.61 . 1 7388 76 . ATOM O OE1 GLU D 76 . 58.051 131.969 54.933 1.00 44.09 . 1 7389 76 . ATOM O OE2 GLU D 76 . 56.772 132.432 56.632 1.00 46.56 . 1 7390 77 . ATOM N N LYS D 77 . 57.460 133.688 50.392 1.00 16.11 . 1 7391 77 . ATOM C CA LYS D 77 . 58.158 133.355 49.163 1.00 16.53 . 1 7392 77 . ATOM C C LYS D 77 . 59.388 134.248 49.011 1.00 18.13 . 1 7393 77 . ATOM O O LYS D 77 . 60.467 133.758 48.685 1.00 15.60 . 1 7394 77 . ATOM C CB LYS D 77 . 57.221 133.514 47.957 1.00 15.10 . 1 7395 77 . ATOM C CG LYS D 77 . 55.924 132.753 48.102 1.00 11.01 . 1 7396 77 . ATOM C CD LYS D 77 . 55.348 132.298 46.766 1.00 18.26 . 1 7397 77 . ATOM C CE LYS D 77 . 53.859 131.912 46.898 1.00 16.16 . 1 7398 77 . ATOM N NZ LYS D 77 . 53.048 133.145 47.199 1.00 25.51 . 1 7399 78 . ATOM N N LEU D 78 . 59.212 135.546 49.285 1.00 19.31 . 1 7400 78 . ATOM C CA LEU D 78 . 60.288 136.529 49.200 1.00 20.40 . 1 7401 78 . ATOM C C LEU D 78 . 61.420 136.174 50.147 1.00 21.23 . 1 7402 78 . ATOM O O LEU D 78 . 62.590 136.243 49.766 1.00 30.04 . 1 7403 78 . ATOM C CB LEU D 78 . 59.788 137.952 49.532 1.00 20.41 . 1 7404 78 . ATOM C CG LEU D 78 . 60.876 139.041 49.646 1.00 17.20 . 1 7405 78 . ATOM C CD1 LEU D 78 . 61.638 139.157 48.344 1.00 16.55 . 1 7406 78 . ATOM C CD2 LEU D 78 . 60.275 140.380 50.026 1.00 18.78 . 1 7407 79 . ATOM N N ALA D 79 . 61.076 135.826 51.383 1.00 12.71 . 1 7408 79 . ATOM C CA ALA D 79 . 62.086 135.477 52.370 1.00 11.53 . 1 7409 79 . ATOM C C ALA D 79 . 62.917 134.308 51.869 1.00 11.90 . 1 7410 79 . ATOM O O ALA D 79 . 64.137 134.327 51.975 1.00 15.49 . 1 7411 79 . ATOM C CB ALA D 79 . 61.445 135.157 53.701 1.00 8.33 . 1 7412 80 . ATOM N N ALA D 80 . 62.261 133.324 51.261 1.00 8.79 . 1 7413 80 . ATOM C CA ALA D 80 . 62.953 132.153 50.719 1.00 9.16 . 1 7414 80 . ATOM C C ALA D 80 . 63.909 132.544 49.602 1.00 12.00 . 1 7415 80 . ATOM O O ALA D 80 . 65.078 132.176 49.620 1.00 18.92 . 1 7416 80 . ATOM C CB ALA D 80 . 61.941 131.142 50.198 1.00 4.97 . 1 7417 81 . ATOM N N ALA D 81 . 63.398 133.316 48.648 1.00 11.05 . 1 7418 81 . ATOM C CA ALA D 81 . 64.162 133.788 47.509 1.00 6.21 . 1 7419 81 . ATOM C C ALA D 81 . 65.401 134.556 47.931 1.00 11.01 . 1 7420 81 . ATOM O O ALA D 81 . 66.491 134.343 47.387 1.00 17.50 . 1 7421 81 . ATOM C CB ALA D 81 . 63.275 134.657 46.643 1.00 7.24 . 1 7422 82 . ATOM N N VAL D 82 . 65.221 135.462 48.890 1.00 16.39 . 1 7423 82 . ATOM C CA VAL D 82 . 66.301 136.299 49.423 1.00 16.28 . 1 7424 82 . ATOM C C VAL D 82 . 67.316 135.460 50.190 1.00 18.29 . 1 7425 82 . ATOM O O VAL D 82 . 68.521 135.658 50.050 1.00 15.59 . 1 7426 82 . ATOM C CB VAL D 82 . 65.722 137.433 50.336 1.00 12.63 . 1 7427 82 . ATOM C CG1 VAL D 82 . 66.821 138.177 51.088 1.00 1.19 . 1 7428 82 . ATOM C CG2 VAL D 82 . 64.931 138.404 49.482 1.00 10.53 . 1 7429 83 . ATOM N N ASP D 83 . 66.814 134.493 50.955 1.00 20.40 . 1 7430 83 . ATOM C CA ASP D 83 . 67.644 133.599 51.764 1.00 22.15 . 1 7431 83 . ATOM C C ASP D 83 . 68.622 132.856 50.878 1.00 23.52 . 1 7432 83 . ATOM O O ASP D 83 . 69.803 132.762 51.192 1.00 24.84 . 1 7433 83 . ATOM C CB ASP D 83 . 66.736 132.605 52.504 1.00 22.86 . 1 7434 83 . ATOM C CG ASP D 83 . 67.501 131.582 53.343 1.00 26.71 . 1 7435 83 . ATOM O OD1 ASP D 83 . 68.710 131.738 53.623 1.00 28.71 . 1 7436 83 . ATOM O OD2 ASP D 83 . 66.850 130.606 53.749 1.00 30.44 . 1 7437 84 . ATOM N N GLN D 84 . 68.114 132.348 49.763 1.00 23.82 . 1 7438 84 . ATOM C CA GLN D 84 . 68.921 131.605 48.822 1.00 22.57 . 1 7439 84 . ATOM C C GLN D 84 . 69.983 132.486 48.177 1.00 20.33 . 1 7440 84 . ATOM O O GLN D 84 . 71.118 132.068 48.025 1.00 28.63 . 1 7441 84 . ATOM C CB GLN D 84 . 68.024 130.973 47.772 1.00 25.52 . 1 7442 84 . ATOM C CG GLN D 84 . 68.707 129.901 46.928 1.00 35.89 . 1 7443 84 . ATOM C CD GLN D 84 . 67.828 129.412 45.774 1.00 41.72 . 1 7444 84 . ATOM O OE1 GLN D 84 . 68.293 128.674 44.896 1.00 44.84 . 1 7445 84 . ATOM N NE2 GLN D 84 . 66.551 129.826 45.768 1.00 44.34 . 1 7446 85 . ATOM N N VAL D 85 . 69.618 133.711 47.830 1.00 18.50 . 1 7447 85 . ATOM C CA VAL D 85 . 70.550 134.652 47.215 1.00 20.44 . 1 7448 85 . ATOM C C VAL D 85 . 71.751 134.885 48.137 1.00 23.47 . 1 7449 85 . ATOM O O VAL D 85 . 72.912 134.835 47.718 1.00 25.74 . 1 7450 85 . ATOM C CB VAL D 85 . 69.836 136.000 46.916 1.00 15.12 . 1 7451 85 . ATOM C CG1 VAL D 85 . 70.834 137.104 46.608 1.00 10.73 . 1 7452 85 . ATOM C CG2 VAL D 85 . 68.897 135.823 45.761 1.00 16.26 . 1 7453 86 . ATOM N N VAL D 86 . 71.457 135.144 49.399 1.00 20.45 . 1 7454 86 . ATOM C CA VAL D 86 . 72.496 135.372 50.385 1.00 18.33 . 1 7455 86 . ATOM C C VAL D 86 . 73.358 134.117 50.493 1.00 21.88 . 1 7456 86 . ATOM O O VAL D 86 . 74.585 134.202 50.484 1.00 26.83 . 1 7457 86 . ATOM C CB VAL D 86 . 71.875 135.726 51.759 1.00 16.00 . 1 7458 86 . ATOM C CG1 VAL D 86 . 72.965 135.864 52.829 1.00 2.01 . 1 7459 86 . ATOM C CG2 VAL D 86 . 71.023 137.021 51.647 1.00 1.19 . 1 7460 87 . ATOM N N GLN D 87 . 72.712 132.957 50.540 1.00 18.83 . 1 7461 87 . ATOM C CA GLN D 87 . 73.417 131.690 50.634 1.00 17.72 . 1 7462 87 . ATOM C C GLN D 87 . 74.369 131.504 49.462 1.00 19.23 . 1 7463 87 . ATOM O O GLN D 87 . 75.456 130.956 49.625 1.00 22.23 . 1 7464 87 . ATOM C CB GLN D 87 . 72.421 130.536 50.655 1.00 21.35 . 1 7465 87 . ATOM C CG GLN D 87 . 71.776 130.276 51.995 1.00 34.42 . 1 7466 87 . ATOM C CD GLN D 87 . 70.676 129.221 51.929 1.00 44.70 . 1 7467 87 . ATOM O OE1 GLN D 87 . 70.427 128.609 50.882 1.00 51.20 . 1 7468 87 . ATOM N NE2 GLN D 87 . 69.998 129.015 53.053 1.00 48.01 . 1 7469 88 . ATOM N N ARG D 88 . 73.967 131.965 48.277 1.00 16.83 . 1 7470 88 . ATOM C CA ARG D 88 . 74.815 131.814 47.100 1.00 11.34 . 1 7471 88 . ATOM C C ARG D 88 . 75.952 132.818 47.100 1.00 11.45 . 1 7472 88 . ATOM O O ARG D 88 . 76.738 132.849 46.157 1.00 16.92 . 1 7473 88 . ATOM C CB ARG D 88 . 74.018 131.933 45.806 1.00 8.02 . 1 7474 88 . ATOM C CG ARG D 88 . 72.921 130.925 45.651 1.00 1.19 . 1 7475 88 . ATOM C CD ARG D 88 . 72.525 130.816 44.179 1.00 13.35 . 1 7476 88 . ATOM N NE ARG D 88 . 71.763 131.959 43.665 1.00 15.47 . 1 7477 88 . ATOM C CZ ARG D 88 . 72.069 132.650 42.561 1.00 22.05 . 1 7478 88 . ATOM N NH1 ARG D 88 . 73.127 132.359 41.813 1.00 15.88 . 1 7479 88 . ATOM N NH2 ARG D 88 . 71.283 133.634 42.177 1.00 28.92 . 1 7480 89 . ATOM N N GLY D 89 . 76.051 133.616 48.169 1.00 12.75 . 1 7481 89 . ATOM C CA GLY D 89 . 77.092 134.631 48.281 1.00 6.71 . 1 7482 89 . ATOM C C GLY D 89 . 76.864 135.915 47.495 1.00 11.01 . 1 7483 89 . ATOM O O GLY D 89 . 77.812 136.669 47.263 1.00 14.15 . 1 7484 90 . ATOM N N ARG D 90 . 75.618 136.166 47.082 1.00 13.70 . 1 7485 90 . ATOM C CA ARG D 90 . 75.280 137.366 46.325 1.00 14.35 . 1 7486 90 . ATOM C C ARG D 90 . 74.555 138.400 47.212 1.00 19.48 . 1 7487 90 . ATOM O O ARG D 90 . 74.118 138.096 48.339 1.00 16.81 . 1 7488 90 . ATOM C CB ARG D 90 . 74.428 137.005 45.105 1.00 9.18 . 1 7489 90 . ATOM C CG ARG D 90 . 75.063 136.001 44.182 1.00 13.42 . 1 7490 90 . ATOM C CD ARG D 90 . 74.161 135.655 43.007 1.00 18.87 . 1 7491 90 . ATOM N NE ARG D 90 . 74.056 136.726 42.015 1.00 17.91 . 1 7492 90 . ATOM C CZ ARG D 90 . 74.874 136.861 40.975 1.00 18.17 . 1 7493 90 . ATOM N NH1 ARG D 90 . 75.858 135.996 40.790 1.00 18.64 . 1 7494 90 . ATOM N NH2 ARG D 90 . 74.716 137.859 40.122 1.00 15.00 . 1 7495 91 . ATOM N N PHE D 91 . 74.495 139.636 46.709 1.00 18.97 . 1 7496 91 . ATOM C CA PHE D 91 . 73.831 140.762 47.376 1.00 12.67 . 1 7497 91 . ATOM C C PHE D 91 . 72.391 140.803 46.900 1.00 12.02 . 1 7498 91 . ATOM O O PHE D 91 . 72.126 140.861 45.692 1.00 16.71 . 1 7499 91 . ATOM C CB PHE D 91 . 74.523 142.066 46.976 1.00 11.69 . 1 7500 91 . ATOM C CG PHE D 91 . 73.889 143.305 47.534 1.00 10.48 . 1 7501 91 . ATOM C CD1 PHE D 91 . 72.703 143.802 47.019 1.00 18.82 . 1 7502 91 . ATOM C CD2 PHE D 91 . 74.520 144.024 48.530 1.00 9.56 . 1 7503 91 . ATOM C CE1 PHE D 91 . 72.161 145.007 47.488 1.00 18.77 . 1 7504 91 . ATOM C CE2 PHE D 91 . 73.986 145.225 48.995 1.00 8.40 . 1 7505 91 . ATOM C CZ PHE D 91 . 72.806 145.712 48.471 1.00 12.26 . 1 7506 92 . ATOM N N PRO D 92 . 71.434 140.743 47.830 1.00 10.84 . 1 7507 92 . ATOM C CA PRO D 92 . 70.036 140.786 47.387 1.00 12.00 . 1 7508 92 . ATOM C C PRO D 92 . 69.554 142.228 47.205 1.00 9.55 . 1 7509 92 . ATOM O O PRO D 92 . 69.671 143.046 48.122 1.00 3.16 . 1 7510 92 . ATOM C CB PRO D 92 . 69.294 140.059 48.515 1.00 9.09 . 1 7511 92 . ATOM C CG PRO D 92 . 70.071 140.436 49.712 1.00 12.83 . 1 7512 92 . ATOM C CD PRO D 92 . 71.538 140.441 49.267 1.00 8.19 . 1 7513 93 . ATOM N N LEU D 93 . 69.130 142.566 45.990 1.00 7.59 . 1 7514 93 . ATOM C CA LEU D 93 . 68.594 143.897 45.716 1.00 10.72 . 1 7515 93 . ATOM C C LEU D 93 . 67.114 143.644 45.396 1.00 11.41 . 1 7516 93 . ATOM O O LEU D 93 . 66.772 143.042 44.384 1.00 11.08 . 1 7517 93 . ATOM C CB LEU D 93 . 69.334 144.585 44.548 1.00 11.53 . 1 7518 93 . ATOM C CG LEU D 93 . 68.841 145.944 43.987 1.00 4.31 . 1 7519 93 . ATOM C CD1 LEU D 93 . 68.905 147.041 45.042 1.00 4.56 . 1 7520 93 . ATOM C CD2 LEU D 93 . 69.676 146.338 42.779 1.00 1.19 . 1 7521 94 . ATOM N N VAL D 94 . 66.246 144.056 46.309 1.00 12.46 . 1 7522 94 . ATOM C CA VAL D 94 . 64.819 143.841 46.165 1.00 12.97 . 1 7523 94 . ATOM C C VAL D 94 . 64.099 145.078 45.676 1.00 9.54 . 1 7524 94 . ATOM O O VAL D 94 . 64.223 146.144 46.270 1.00 9.59 . 1 7525 94 . ATOM C CB VAL D 94 . 64.216 143.363 47.513 1.00 10.10 . 1 7526 94 . ATOM C CG1 VAL D 94 . 62.729 143.122 47.379 1.00 12.82 . 1 7527 94 . ATOM C CG2 VAL D 94 . 64.918 142.083 47.967 1.00 7.25 . 1 7528 95 . ATOM N N LEU D 95 . 63.333 144.927 44.598 1.00 7.69 . 1 7529 95 . ATOM C CA LEU D 95 . 62.580 146.044 44.030 1.00 8.85 . 1 7530 95 . ATOM C C LEU D 95 . 61.076 145.892 44.290 1.00 9.37 . 1 7531 95 . ATOM O O LEU D 95 . 60.490 144.895 43.902 1.00 13.51 . 1 7532 95 . ATOM C CB LEU D 95 . 62.838 146.148 42.526 1.00 9.86 . 1 7533 95 . ATOM C CG LEU D 95 . 64.284 146.174 42.037 1.00 11.47 . 1 7534 95 . ATOM C CD1 LEU D 95 . 64.280 146.282 40.532 1.00 13.84 . 1 7535 95 . ATOM C CD2 LEU D 95 . 65.041 147.317 42.656 1.00 1.41 . 1 7536 96 . ATOM N N GLY D 96 . 60.471 146.880 44.956 1.00 8.53 . 1 7537 96 . ATOM C CA GLY D 96 . 59.045 146.860 45.267 1.00 4.90 . 1 7538 96 . ATOM C C GLY D 96 . 58.199 147.728 44.332 1.00 10.46 . 1 7539 96 . ATOM O O GLY D 96 . 58.730 148.402 43.443 1.00 8.07 . 1 7540 97 . ATOM N N GLY D 97 . 56.890 147.787 44.566 1.00 12.51 . 1 7541 97 . ATOM C CA GLY D 97 . 56.260 147.069 45.665 1.00 12.13 . 1 7542 97 . ATOM C C GLY D 97 . 56.169 147.956 46.903 1.00 12.04 . 1 7543 97 . ATOM O O GLY D 97 . 57.116 148.726 47.189 1.00 1.98 . 1 7544 98 . ATOM N N ASP D 98 . 55.044 147.887 47.622 1.00 9.12 . 1 7545 98 . ATOM C CA ASP D 98 . 54.892 148.693 48.828 1.00 9.21 . 1 7546 98 . ATOM C C ASP D 98 . 55.825 148.200 49.913 1.00 10.91 . 1 7547 98 . ATOM O O ASP D 98 . 56.349 147.091 49.834 1.00 11.49 . 1 7548 98 . ATOM C CB ASP D 98 . 53.448 148.753 49.321 1.00 14.05 . 1 7549 98 . ATOM C CG ASP D 98 . 52.911 147.410 49.745 1.00 20.55 . 1 7550 98 . ATOM O OD1 ASP D 98 . 53.433 146.826 50.714 1.00 20.79 . 1 7551 98 . ATOM O OD2 ASP D 98 . 51.938 146.949 49.122 1.00 18.42 . 1 7552 99 . ATOM N N HIS D 99 . 55.976 149.003 50.956 1.00 13.50 . 1 7553 99 . ATOM C CA HIS D 99 . 56.900 148.699 52.032 1.00 13.35 . 1 7554 99 . ATOM C C HIS D 99 . 56.677 147.438 52.867 1.00 14.87 . 1 7555 99 . ATOM O O HIS D 99 . 57.571 147.037 53.621 1.00 15.09 . 1 7556 99 . ATOM C CB HIS D 99 . 57.063 149.924 52.938 1.00 11.36 . 1 7557 99 . ATOM C CG HIS D 99 . 58.482 150.182 53.345 1.00 14.41 . 1 7558 99 . ATOM N ND1 HIS D 99 . 58.937 151.430 53.722 1.00 10.32 . 1 7559 99 . ATOM C CD2 HIS D 99 . 59.550 149.348 53.418 1.00 6.36 . 1 7560 99 . ATOM C CE1 HIS D 99 . 60.224 151.350 54.009 1.00 12.15 . 1 7561 99 . ATOM N NE2 HIS D 99 . 60.619 150.098 53.834 1.00 8.41 . 1 7562 100 . ATOM N N SER D 100 . 55.519 146.795 52.738 1.00 15.00 . 1 7563 100 . ATOM C CA SER D 100 . 55.265 145.580 53.516 1.00 11.89 . 1 7564 100 . ATOM C C SER D 100 . 56.215 144.453 53.124 1.00 12.13 . 1 7565 100 . ATOM O O SER D 100 . 56.341 143.480 53.856 1.00 7.09 . 1 7566 100 . ATOM C CB SER D 100 . 53.814 145.110 53.346 1.00 17.60 . 1 7567 100 . ATOM O OG SER D 100 . 53.595 144.517 52.070 1.00 8.56 . 1 7568 101 . ATOM N N ILE D 101 . 56.869 144.574 51.962 1.00 12.63 . 1 7569 101 . ATOM C CA ILE D 101 . 57.796 143.541 51.506 1.00 11.37 . 1 7570 101 . ATOM C C ILE D 101 . 59.075 143.476 52.328 1.00 14.88 . 1 7571 101 . ATOM O O ILE D 101 . 59.814 142.485 52.249 1.00 17.45 . 1 7572 101 . ATOM C CB ILE D 101 . 58.133 143.658 49.998 1.00 9.82 . 1 7573 101 . ATOM C CG1 ILE D 101 . 59.066 144.857 49.716 1.00 8.08 . 1 7574 101 . ATOM C CG2 ILE D 101 . 56.838 143.733 49.219 1.00 6.34 . 1 7575 101 . ATOM C CD1 ILE D 101 . 59.609 144.925 48.299 1.00 1.19 . 1 7576 102 . ATOM N N ALA D 102 . 59.328 144.522 53.118 1.00 13.31 . 1 7577 102 . ATOM C CA ALA D 102 . 60.510 144.578 53.973 1.00 13.46 . 1 7578 102 . ATOM C C ALA D 102 . 60.463 143.405 54.949 1.00 16.14 . 1 7579 102 . ATOM O O ALA D 102 . 61.495 142.893 55.388 1.00 13.51 . 1 7580 102 . ATOM C CB ALA D 102 . 60.560 145.888 54.727 1.00 14.36 . 1 7581 103 . ATOM N N ILE D 103 . 59.250 142.989 55.290 1.00 16.29 . 1 7582 103 . ATOM C CA ILE D 103 . 59.060 141.856 56.182 1.00 17.44 . 1 7583 103 . ATOM C C ILE D 103 . 59.725 140.618 55.549 1.00 17.59 . 1 7584 103 . ATOM O O ILE D 103 . 60.491 139.925 56.210 1.00 24.05 . 1 7585 103 . ATOM C CB ILE D 103 . 57.559 141.592 56.423 1.00 14.69 . 1 7586 103 . ATOM C CG1 ILE D 103 . 56.936 142.730 57.236 1.00 9.09 . 1 7587 103 . ATOM C CG2 ILE D 103 . 57.341 140.250 57.088 1.00 12.95 . 1 7588 103 . ATOM C CD1 ILE D 103 . 55.405 142.568 57.423 1.00 3.36 . 1 7589 104 . ATOM N N GLY D 104 . 59.489 140.379 54.261 1.00 14.42 . 1 7590 104 . ATOM C CA GLY D 104 . 60.098 139.237 53.600 1.00 17.11 . 1 7591 104 . ATOM C C GLY D 104 . 61.609 139.358 53.426 1.00 20.53 . 1 7592 104 . ATOM O O GLY D 104 . 62.369 138.422 53.723 1.00 19.46 . 1 7593 105 . ATOM N N THR D 105 . 62.044 140.528 52.961 1.00 18.99 . 1 7594 105 . ATOM C CA THR D 105 . 63.462 140.811 52.724 1.00 14.76 . 1 7595 105 . ATOM C C THR D 105 . 64.284 140.589 53.991 1.00 21.33 . 1 7596 105 . ATOM O O THR D 105 . 65.245 139.827 53.982 1.00 19.58 . 1 7597 105 . ATOM C CB THR D 105 . 63.665 142.268 52.221 1.00 7.79 . 1 7598 105 . ATOM O OG1 THR D 105 . 62.874 142.483 51.047 1.00 5.80 . 1 7599 105 . ATOM C CG2 THR D 105 . 65.119 142.542 51.882 1.00 5.73 . 1 7600 106 . ATOM N N LEU D 106 . 63.877 141.238 55.081 1.00 22.88 . 1 7601 106 . ATOM C CA LEU D 106 . 64.565 141.115 56.358 1.00 20.34 . 1 7602 106 . ATOM C C LEU D 106 . 64.521 139.684 56.908 1.00 20.21 . 1 7603 106 . ATOM O O LEU D 106 . 65.455 139.236 57.599 1.00 19.01 . 1 7604 106 . ATOM C CB LEU D 106 . 63.994 142.115 57.373 1.00 10.44 . 1 7605 106 . ATOM C CG LEU D 106 . 64.419 143.580 57.203 1.00 7.35 . 1 7606 106 . ATOM C CD1 LEU D 106 . 63.580 144.482 58.096 1.00 8.15 . 1 7607 106 . ATOM C CD2 LEU D 106 . 65.906 143.770 57.528 1.00 1.19 . 1 7608 107 . ATOM N N ALA D 107 . 63.453 138.958 56.584 1.00 19.46 . 1 7609 107 . ATOM C CA ALA D 107 . 63.327 137.577 57.051 1.00 18.77 . 1 7610 107 . ATOM C C ALA D 107 . 64.328 136.660 56.367 1.00 21.21 . 1 7611 107 . ATOM O O ALA D 107 . 64.727 135.649 56.948 1.00 24.26 . 1 7612 107 . ATOM C CB ALA D 107 . 61.932 137.065 56.847 1.00 15.66 . 1 7613 108 . ATOM N N GLY D 108 . 64.731 137.007 55.138 1.00 21.67 . 1 7614 108 . ATOM C CA GLY D 108 . 65.706 136.200 54.407 1.00 15.68 . 1 7615 108 . ATOM C C GLY D 108 . 67.165 136.570 54.645 1.00 16.20 . 1 7616 108 . ATOM O O GLY D 108 . 68.067 135.760 54.473 1.00 19.51 . 1 7617 109 . ATOM N N VAL D 109 . 67.392 137.785 55.112 1.00 18.00 . 1 7618 109 . ATOM C CA VAL D 109 . 68.736 138.279 55.335 1.00 19.96 . 1 7619 109 . ATOM C C VAL D 109 . 69.207 138.147 56.769 1.00 21.40 . 1 7620 109 . ATOM O O VAL D 109 . 70.324 137.707 57.031 1.00 23.30 . 1 7621 109 . ATOM C CB VAL D 109 . 68.830 139.780 54.939 1.00 22.70 . 1 7622 109 . ATOM C CG1 VAL D 109 . 70.158 140.360 55.352 1.00 25.98 . 1 7623 109 . ATOM C CG2 VAL D 109 . 68.658 139.948 53.447 1.00 26.40 . 1 7624 110 . ATOM N N ALA D 110 . 68.359 138.586 57.689 1.00 20.66 . 1 7625 110 . ATOM C CA ALA D 110 . 68.661 138.585 59.109 1.00 14.36 . 1 7626 110 . ATOM C C ALA D 110 . 69.267 137.307 59.662 1.00 17.63 . 1 7627 110 . ATOM O O ALA D 110 . 70.278 137.366 60.369 1.00 16.04 . 1 7628 110 . ATOM C CB ALA D 110 . 67.431 138.965 59.886 1.00 11.60 . 1 7629 111 . ATOM N N LYS D 111 . 68.674 136.156 59.337 1.00 15.92 . 1 7630 111 . ATOM C CA LYS D 111 . 69.198 134.875 59.832 1.00 15.20 . 1 7631 111 . ATOM C C LYS D 111 . 70.682 134.652 59.527 1.00 17.04 . 1 7632 111 . ATOM O O LYS D 111 . 71.353 133.867 60.197 1.00 23.71 . 1 7633 111 . ATOM C CB LYS D 111 . 68.346 133.660 59.373 1.00 8.39 . 1 7634 111 . ATOM C CG LYS D 111 . 67.759 133.700 57.969 1.00 11.74 . 1 7635 111 . ATOM C CD LYS D 111 . 68.465 132.761 56.998 1.00 22.38 . 1 7636 111 . ATOM C CE LYS D 111 . 68.052 131.292 57.158 1.00 31.44 . 1 7637 111 . ATOM N NZ LYS D 111 . 66.642 130.964 56.749 1.00 27.99 . 1 7638 112 . ATOM N N HIS D 112 . 71.213 135.398 58.570 1.00 13.35 . 1 7639 112 . ATOM C CA HIS D 112 . 72.609 135.258 58.192 1.00 13.28 . 1 7640 112 . ATOM C C HIS D 112 . 73.583 136.197 58.905 1.00 16.02 . 1 7641 112 . ATOM O O HIS D 112 . 74.771 136.207 58.582 1.00 15.79 . 1 7642 112 . ATOM C CB HIS D 112 . 72.745 135.456 56.689 1.00 15.02 . 1 7643 112 . ATOM C CG HIS D 112 . 71.923 134.505 55.882 1.00 18.93 . 1 7644 112 . ATOM N ND1 HIS D 112 . 72.370 133.249 55.522 1.00 14.48 . 1 7645 112 . ATOM C CD2 HIS D 112 . 70.689 134.638 55.339 1.00 21.67 . 1 7646 112 . ATOM C CE1 HIS D 112 . 71.446 132.654 54.786 1.00 21.55 . 1 7647 112 . ATOM N NE2 HIS D 112 . 70.418 133.475 54.661 1.00 22.74 . 1 7648 113 . ATOM N N TYR D 113 . 73.101 136.969 59.875 1.00 12.69 . 1 7649 113 . ATOM C CA TYR D 113 . 73.951 137.909 60.582 1.00 10.36 . 1 7650 113 . ATOM C C TYR D 113 . 73.731 137.847 62.083 1.00 19.87 . 1 7651 113 . ATOM O O TYR D 113 . 72.606 137.629 62.547 1.00 27.62 . 1 7652 113 . ATOM C CB TYR D 113 . 73.642 139.329 60.106 1.00 14.57 . 1 7653 113 . ATOM C CG TYR D 113 . 73.995 139.576 58.674 1.00 7.15 . 1 7654 113 . ATOM C CD1 TYR D 113 . 73.137 139.198 57.648 1.00 12.09 . 1 7655 113 . ATOM C CD2 TYR D 113 . 75.202 140.160 58.342 1.00 11.43 . 1 7656 113 . ATOM C CE1 TYR D 113 . 73.482 139.392 56.321 1.00 15.55 . 1 7657 113 . ATOM C CE2 TYR D 113 . 75.558 140.367 57.024 1.00 13.33 . 1 7658 113 . ATOM C CZ TYR D 113 . 74.699 139.980 56.017 1.00 15.64 . 1 7659 113 . ATOM O OH TYR D 113 . 75.070 140.178 54.710 1.00 15.18 . 1 7660 114 . ATOM N N GLU D 114 . 74.810 138.065 62.832 1.00 20.45 . 1 7661 114 . ATOM C CA GLU D 114 . 74.777 138.076 64.287 1.00 17.01 . 1 7662 114 . ATOM C C GLU D 114 . 74.039 139.288 64.769 1.00 15.75 . 1 7663 114 . ATOM O O GLU D 114 . 73.259 139.204 65.705 1.00 14.56 . 1 7664 114 . ATOM C CB GLU D 114 . 76.184 138.124 64.862 1.00 22.22 . 1 7665 114 . ATOM C CG GLU D 114 . 76.945 136.836 64.733 1.00 35.21 . 1 7666 114 . ATOM C CD GLU D 114 . 76.120 135.653 65.177 1.00 43.85 . 1 7667 114 . ATOM O OE1 GLU D 114 . 75.588 135.671 66.316 1.00 45.81 . 1 7668 114 . ATOM O OE2 GLU D 114 . 75.981 134.715 64.363 1.00 52.96 . 1 7669 115 . ATOM N N ARG D 115 . 74.335 140.425 64.147 1.00 16.80 . 1 7670 115 . ATOM C CA ARG D 115 . 73.711 141.698 64.503 1.00 23.71 . 1 7671 115 . ATOM C C ARG D 115 . 73.428 142.568 63.279 1.00 23.54 . 1 7672 115 . ATOM O O ARG D 115 . 74.162 143.509 62.989 1.00 23.31 . 1 7673 115 . ATOM C CB ARG D 115 . 74.611 142.473 65.469 1.00 26.53 . 1 7674 115 . ATOM C CG ARG D 115 . 74.918 141.734 66.748 1.00 31.11 . 1 7675 115 . ATOM C CD ARG D 115 . 76.010 142.418 67.508 1.00 32.06 . 1 7676 115 . ATOM N NE ARG D 115 . 77.186 142.629 66.674 1.00 38.45 . 1 7677 115 . ATOM C CZ ARG D 115 . 78.001 141.668 66.257 1.00 40.05 . 1 7678 115 . ATOM N NH1 ARG D 115 . 77.773 140.402 66.589 1.00 39.84 . 1 7679 115 . ATOM N NH2 ARG D 115 . 79.070 141.987 65.530 1.00 45.23 . 1 7680 116 . ATOM N N LEU D 116 . 72.360 142.253 62.562 1.00 20.09 . 1 7681 116 . ATOM C CA LEU D 116 . 72.007 143.023 61.389 1.00 14.49 . 1 7682 116 . ATOM C C LEU D 116 . 71.445 144.410 61.725 1.00 13.98 . 1 7683 116 . ATOM O O LEU D 116 . 70.479 144.543 62.486 1.00 11.92 . 1 7684 116 . ATOM C CB LEU D 116 . 70.998 142.248 60.543 1.00 6.57 . 1 7685 116 . ATOM C CG LEU D 116 . 70.549 142.951 59.259 1.00 13.62 . 1 7686 116 . ATOM C CD1 LEU D 116 . 71.724 143.050 58.241 1.00 7.24 . 1 7687 116 . ATOM C CD2 LEU D 116 . 69.339 142.215 58.666 1.00 11.54 . 1 7688 117 . ATOM N N GLY D 117 . 72.084 145.439 61.177 1.00 14.54 . 1 7689 117 . ATOM C CA GLY D 117 . 71.611 146.800 61.353 1.00 15.77 . 1 7690 117 . ATOM C C GLY D 117 . 70.637 147.159 60.228 1.00 22.19 . 1 7691 117 . ATOM O O GLY D 117 . 70.617 146.502 59.180 1.00 18.21 . 1 7692 118 . ATOM N N VAL D 118 . 69.814 148.186 60.444 1.00 22.26 . 1 7693 118 . ATOM C CA VAL D 118 . 68.844 148.621 59.448 1.00 17.36 . 1 7694 118 . ATOM C C VAL D 118 . 68.783 150.134 59.323 1.00 14.23 . 1 7695 118 . ATOM O O VAL D 118 . 68.702 150.835 60.326 1.00 10.44 . 1 7696 118 . ATOM C CB VAL D 118 . 67.416 148.136 59.799 1.00 15.62 . 1 7697 118 . ATOM C CG1 VAL D 118 . 66.411 148.634 58.760 1.00 13.78 . 1 7698 118 . ATOM C CG2 VAL D 118 . 67.381 146.642 59.883 1.00 15.73 . 1 7699 119 . ATOM N N ILE D 119 . 68.859 150.637 58.093 1.00 13.77 . 1 7700 119 . ATOM C CA ILE D 119 . 68.724 152.072 57.851 1.00 14.55 . 1 7701 119 . ATOM C C ILE D 119 . 67.386 152.165 57.132 1.00 16.75 . 1 7702 119 . ATOM O O ILE D 119 . 67.217 151.596 56.062 1.00 20.45 . 1 7703 119 . ATOM C CB ILE D 119 . 69.828 152.656 56.957 1.00 7.31 . 1 7704 119 . ATOM C CG1 ILE D 119 . 71.158 152.636 57.699 1.00 3.89 . 1 7705 119 . ATOM C CG2 ILE D 119 . 69.466 154.068 56.533 1.00 1.19 . 1 7706 119 . ATOM C CD1 ILE D 119 . 72.343 153.039 56.858 1.00 15.22 . 1 7707 120 . ATOM N N TRP D 120 . 66.419 152.804 57.778 1.00 11.89 . 1 7708 120 . ATOM C CA TRP D 120 . 65.085 152.971 57.231 1.00 10.19 . 1 7709 120 . ATOM C C TRP D 120 . 64.926 154.411 56.726 1.00 11.91 . 1 7710 120 . ATOM O O TRP D 120 . 64.654 155.330 57.496 1.00 9.80 . 1 7711 120 . ATOM C CB TRP D 120 . 64.063 152.660 58.334 1.00 14.10 . 1 7712 120 . ATOM C CG TRP D 120 . 62.702 152.198 57.851 1.00 10.96 . 1 7713 120 . ATOM C CD1 TRP D 120 . 61.605 152.975 57.609 1.00 11.37 . 1 7714 120 . ATOM C CD2 TRP D 120 . 62.288 150.846 57.628 1.00 9.03 . 1 7715 120 . ATOM N NE1 TRP D 120 . 60.530 152.190 57.261 1.00 5.04 . 1 7716 120 . ATOM C CE2 TRP D 120 . 60.923 150.880 57.264 1.00 4.59 . 1 7717 120 . ATOM C CE3 TRP D 120 . 62.937 149.604 57.709 1.00 10.01 . 1 7718 120 . ATOM C CZ2 TRP D 120 . 60.197 149.724 56.977 1.00 8.60 . 1 7719 120 . ATOM C CZ3 TRP D 120 . 62.207 148.451 57.425 1.00 10.19 . 1 7720 120 . ATOM C CH2 TRP D 120 . 60.852 148.523 57.064 1.00 7.53 . 1 7721 121 . ATOM N N TYR D 121 . 65.163 154.597 55.430 1.00 12.06 . 1 7722 121 . ATOM C CA TYR D 121 . 65.073 155.904 54.746 1.00 11.48 . 1 7723 121 . ATOM C C TYR D 121 . 63.586 156.060 54.371 1.00 12.19 . 1 7724 121 . ATOM O O TYR D 121 . 63.122 155.467 53.394 1.00 13.59 . 1 7725 121 . ATOM C CB TYR D 121 . 65.935 155.820 53.497 1.00 5.58 . 1 7726 121 . ATOM C CG TYR D 121 . 66.456 157.104 52.959 1.00 7.73 . 1 7727 121 . ATOM C CD1 TYR D 121 . 67.627 157.650 53.457 1.00 6.68 . 1 7728 121 . ATOM C CD2 TYR D 121 . 65.820 157.746 51.892 1.00 10.87 . 1 7729 121 . ATOM C CE1 TYR D 121 . 68.167 158.803 52.909 1.00 12.80 . 1 7730 121 . ATOM C CE2 TYR D 121 . 66.348 158.904 51.328 1.00 13.17 . 1 7731 121 . ATOM C CZ TYR D 121 . 67.530 159.431 51.846 1.00 14.96 . 1 7732 121 . ATOM O OH TYR D 121 . 68.091 160.584 51.324 1.00 10.56 . 1 7733 122 . ATOM N N ASP D 122 . 62.860 156.905 55.096 1.00 6.26 . 1 7734 122 . ATOM C CA ASP D 122 . 61.423 156.999 54.882 1.00 10.86 . 1 7735 122 . ATOM C C ASP D 122 . 60.844 158.265 55.495 1.00 14.05 . 1 7736 122 . ATOM O O ASP D 122 . 61.435 158.852 56.392 1.00 17.49 . 1 7737 122 . ATOM C CB ASP D 122 . 60.811 155.825 55.652 1.00 9.06 . 1 7738 122 . ATOM C CG ASP D 122 . 59.540 155.289 55.054 1.00 13.18 . 1 7739 122 . ATOM O OD1 ASP D 122 . 58.677 156.042 54.556 1.00 13.91 . 1 7740 122 . ATOM O OD2 ASP D 122 . 59.400 154.059 55.131 1.00 13.13 . 1 7741 123 . ATOM N N ALA D 123 . 59.655 158.639 55.046 1.00 13.99 . 1 7742 123 . ATOM C CA ALA D 123 . 58.937 159.780 55.607 1.00 16.65 . 1 7743 123 . ATOM C C ALA D 123 . 58.139 159.271 56.826 1.00 16.08 . 1 7744 123 . ATOM O O ALA D 123 . 57.713 160.050 57.669 1.00 14.33 . 1 7745 123 . ATOM C CB ALA D 123 . 57.969 160.356 54.561 1.00 16.17 . 1 7746 124 . ATOM N N HIS D 124 . 57.931 157.950 56.865 1.00 16.14 . 1 7747 124 . ATOM C CA HIS D 124 . 57.176 157.252 57.908 1.00 15.09 . 1 7748 124 . ATOM C C HIS D 124 . 58.075 156.333 58.744 1.00 16.03 . 1 7749 124 . ATOM O O HIS D 124 . 59.200 156.039 58.350 1.00 17.58 . 1 7750 124 . ATOM C CB HIS D 124 . 56.074 156.401 57.263 1.00 10.68 . 1 7751 124 . ATOM C CG HIS D 124 . 55.271 157.123 56.219 1.00 12.79 . 1 7752 124 . ATOM N ND1 HIS D 124 . 55.569 157.058 54.875 1.00 10.56 . 1 7753 124 . ATOM C CD2 HIS D 124 . 54.182 157.924 56.324 1.00 12.62 . 1 7754 124 . ATOM C CE1 HIS D 124 . 54.698 157.786 54.201 1.00 15.36 . 1 7755 124 . ATOM N NE2 HIS D 124 . 53.846 158.323 55.057 1.00 7.42 . 1 7756 125 . ATOM N N GLY D 125 . 57.564 155.877 59.888 1.00 11.14 . 1 7757 125 . ATOM C CA GLY D 125 . 58.327 155.002 60.755 1.00 10.33 . 1 7758 125 . ATOM C C GLY D 125 . 58.039 153.532 60.512 1.00 12.16 . 1 7759 125 . ATOM O O GLY D 125 . 58.864 152.667 60.831 1.00 2.11 . 1 7760 126 . ATOM N N ASP D 126 . 56.854 153.257 59.966 1.00 14.45 . 1 7761 126 . ATOM C CA ASP D 126 . 56.414 151.901 59.659 1.00 11.04 . 1 7762 126 . ATOM C C ASP D 126 . 56.503 150.972 60.858 1.00 10.50 . 1 7763 126 . ATOM O O ASP D 126 . 56.843 149.803 60.715 1.00 10.77 . 1 7764 126 . ATOM C CB ASP D 126 . 57.212 151.345 58.488 1.00 5.38 . 1 7765 126 . ATOM C CG ASP D 126 . 56.907 152.066 57.175 1.00 15.12 . 1 7766 126 . ATOM O OD1 ASP D 126 . 55.759 152.545 56.998 1.00 11.25 . 1 7767 126 . ATOM O OD2 ASP D 126 . 57.817 152.147 56.313 1.00 18.97 . 1 7768 127 . ATOM N N VAL D 127 . 56.187 151.513 62.036 1.00 12.88 . 1 7769 127 . ATOM C CA VAL D 127 . 56.237 150.768 63.294 1.00 17.47 . 1 7770 127 . ATOM C C VAL D 127 . 54.859 150.617 63.956 1.00 22.29 . 1 7771 127 . ATOM O O VAL D 127 . 54.747 150.597 65.181 1.00 24.97 . 1 7772 127 . ATOM C CB VAL D 127 . 57.266 151.396 64.305 1.00 13.04 . 1 7773 127 . ATOM C CG1 VAL D 127 . 58.695 151.174 63.826 1.00 11.61 . 1 7774 127 . ATOM C CG2 VAL D 127 . 57.018 152.882 64.489 1.00 15.66 . 1 7775 128 . ATOM N N ASN D 128 . 53.816 150.508 63.133 1.00 21.65 . 1 7776 128 . ATOM C CA ASN D 128 . 52.452 150.337 63.626 1.00 19.72 . 1 7777 128 . ATOM C C ASN D 128 . 52.094 148.870 63.786 1.00 18.87 . 1 7778 128 . ATOM O O ASN D 128 . 52.724 147.999 63.177 1.00 21.04 . 1 7779 128 . ATOM C CB ASN D 128 . 51.430 150.973 62.681 1.00 13.99 . 1 7780 128 . ATOM C CG ASN D 128 . 51.046 152.377 63.089 1.00 15.50 . 1 7781 128 . ATOM O OD1 ASN D 128 . 51.016 152.722 64.273 1.00 10.07 . 1 7782 128 . ATOM N ND2 ASN D 128 . 50.729 153.195 62.100 1.00 17.93 . 1 7783 129 . ATOM N N THR D 129 . 51.088 148.615 64.623 1.00 11.75 . 1 7784 129 . ATOM C CA THR D 129 . 50.576 147.275 64.867 1.00 18.70 . 1 7785 129 . ATOM C C THR D 129 . 49.088 147.331 64.554 1.00 21.90 . 1 7786 129 . ATOM O O THR D 129 . 48.571 148.389 64.202 1.00 21.65 . 1 7787 129 . ATOM C CB THR D 129 . 50.711 146.848 66.346 1.00 22.58 . 1 7788 129 . ATOM O OG1 THR D 129 . 49.986 147.764 67.185 1.00 27.20 . 1 7789 129 . ATOM C CG2 THR D 129 . 52.180 146.764 66.759 1.00 14.55 . 1 7790 130 . ATOM N N ALA D 130 . 48.394 146.202 64.686 1.00 21.50 . 1 7791 130 . ATOM C CA ALA D 130 . 46.952 146.195 64.448 1.00 22.47 . 1 7792 130 . ATOM C C ALA D 130 . 46.306 147.139 65.457 1.00 20.26 . 1 7793 130 . ATOM O O ALA D 130 . 45.382 147.880 65.143 1.00 24.28 . 1 7794 130 . ATOM C CB ALA D 130 . 46.380 144.793 64.599 1.00 20.38 . 1 7795 131 . ATOM N N GLU D 131 . 46.862 147.166 66.655 1.00 20.88 . 1 7796 131 . ATOM C CA GLU D 131 . 46.344 148.026 67.701 1.00 24.74 . 1 7797 131 . ATOM C C GLU D 131 . 46.579 149.498 67.444 1.00 24.16 . 1 7798 131 . ATOM O O GLU D 131 . 45.677 150.296 67.653 1.00 28.20 . 1 7799 131 . ATOM C CB GLU D 131 . 46.942 147.657 69.053 1.00 27.56 . 1 7800 131 . ATOM C CG GLU D 131 . 46.431 146.349 69.665 1.00 31.33 . 1 7801 131 . ATOM C CD GLU D 131 . 46.946 145.075 68.983 1.00 33.25 . 1 7802 131 . ATOM O OE1 GLU D 131 . 48.124 145.025 68.530 1.00 23.87 . 1 7803 131 . ATOM O OE2 GLU D 131 . 46.151 144.104 68.931 1.00 33.99 . 1 7804 132 . ATOM N N THR D 132 . 47.782 149.865 67.009 1.00 17.02 . 1 7805 132 . ATOM C CA THR D 132 . 48.078 151.274 66.754 1.00 13.11 . 1 7806 132 . ATOM C C THR D 132 . 47.848 151.749 65.330 1.00 14.69 . 1 7807 132 . ATOM O O THR D 132 . 47.888 152.942 65.075 1.00 23.72 . 1 7808 132 . ATOM C CB THR D 132 . 49.539 151.648 67.087 1.00 17.06 . 1 7809 132 . ATOM O OG1 THR D 132 . 50.431 150.964 66.197 1.00 22.54 . 1 7810 132 . ATOM C CG2 THR D 132 . 49.885 151.287 68.521 1.00 14.72 . 1 7811 133 . ATOM N N SER D 133 . 47.626 150.846 64.389 1.00 16.32 . 1 7812 133 . ATOM C CA SER D 133 . 47.455 151.292 63.020 1.00 19.47 . 1 7813 133 . ATOM C C SER D 133 . 46.189 152.049 62.818 1.00 20.41 . 1 7814 133 . ATOM O O SER D 133 . 45.119 151.567 63.175 1.00 30.17 . 1 7815 133 . ATOM C CB SER D 133 . 47.465 150.136 62.031 1.00 22.69 . 1 7816 133 . ATOM O OG SER D 133 . 47.214 150.636 60.730 1.00 14.94 . 1 7817 134 . ATOM N N PRO D 134 . 46.285 153.238 62.217 1.00 18.42 . 1 7818 134 . ATOM C CA PRO D 134 . 45.109 154.069 61.952 1.00 15.89 . 1 7819 134 . ATOM C C PRO D 134 . 44.472 153.736 60.606 1.00 13.76 . 1 7820 134 . ATOM O O PRO D 134 . 43.422 154.284 60.283 1.00 19.10 . 1 7821 134 . ATOM C CB PRO D 134 . 45.705 155.457 61.874 1.00 18.72 . 1 7822 134 . ATOM C CG PRO D 134 . 47.009 155.202 61.150 1.00 13.71 . 1 7823 134 . ATOM C CD PRO D 134 . 47.525 153.957 61.865 1.00 17.83 . 1 7824 135 . ATOM N N SER D 135 . 45.131 152.879 59.818 1.00 10.80 . 1 7825 135 . ATOM C CA SER D 135 . 44.670 152.496 58.474 1.00 11.60 . 1 7826 135 . ATOM C C SER D 135 . 44.426 150.997 58.237 1.00 11.91 . 1 7827 135 . ATOM O O SER D 135 . 43.577 150.603 57.417 1.00 14.33 . 1 7828 135 . ATOM C CB SER D 135 . 45.693 152.976 57.442 1.00 8.48 . 1 7829 135 . ATOM O OG SER D 135 . 46.940 152.347 57.676 1.00 10.87 . 1 7830 136 . ATOM N N GLY D 136 . 45.188 150.174 58.934 1.00 7.90 . 1 7831 136 . ATOM C CA GLY D 136 . 45.063 148.750 58.762 1.00 14.40 . 1 7832 136 . ATOM C C GLY D 136 . 45.966 148.311 57.626 1.00 15.85 . 1 7833 136 . ATOM O O GLY D 136 . 46.013 147.124 57.298 1.00 16.02 . 1 7834 137 . ATOM N N ASN D 137 . 46.653 149.271 57.005 1.00 10.37 . 1 7835 137 . ATOM C CA ASN D 137 . 47.568 148.977 55.909 1.00 10.63 . 1 7836 137 . ATOM C C ASN D 137 . 48.881 148.373 56.406 1.00 11.84 . 1 7837 137 . ATOM O O ASN D 137 . 49.642 149.040 57.108 1.00 11.79 . 1 7838 137 . ATOM C CB ASN D 137 . 47.889 150.245 55.147 1.00 12.30 . 1 7839 137 . ATOM C CG ASN D 137 . 46.699 150.823 54.471 1.00 11.21 . 1 7840 137 . ATOM O OD1 ASN D 137 . 45.749 150.119 54.108 1.00 19.23 . 1 7841 137 . ATOM N ND2 ASN D 137 . 46.736 152.130 54.288 1.00 6.12 . 1 7842 138 . ATOM N N ILE D 138 . 49.180 147.150 55.969 1.00 7.56 . 1 7843 138 . ATOM C CA ILE D 138 . 50.385 146.463 56.408 1.00 12.24 . 1 7844 138 . ATOM C C ILE D 138 . 51.721 147.096 55.994 1.00 16.61 . 1 7845 138 . ATOM O O ILE D 138 . 52.748 146.825 56.614 1.00 21.49 . 1 7846 138 . ATOM C CB ILE D 138 . 50.302 144.951 56.100 1.00 11.31 . 1 7847 138 . ATOM C CG1 ILE D 138 . 49.145 144.330 56.911 1.00 13.43 . 1 7848 138 . ATOM C CG2 ILE D 138 . 51.604 144.244 56.446 1.00 2.40 . 1 7849 138 . ATOM C CD1 ILE D 138 . 48.819 142.882 56.556 1.00 12.37 . 1 7850 139 . ATOM N N HIS D 139 . 51.710 147.998 55.016 1.00 13.21 . 1 7851 139 . ATOM C CA HIS D 139 . 52.950 148.667 54.622 1.00 14.42 . 1 7852 139 . ATOM C C HIS D 139 . 53.404 149.667 55.715 1.00 13.00 . 1 7853 139 . ATOM O O HIS D 139 . 54.470 150.270 55.622 1.00 10.14 . 1 7854 139 . ATOM C CB HIS D 139 . 52.798 149.381 53.282 1.00 13.54 . 1 7855 139 . ATOM C CG HIS D 139 . 52.071 150.691 53.358 1.00 14.59 . 1 7856 139 . ATOM N ND1 HIS D 139 . 52.405 151.770 52.570 1.00 12.90 . 1 7857 139 . ATOM C CD2 HIS D 139 . 50.997 151.083 54.085 1.00 18.00 . 1 7858 139 . ATOM C CE1 HIS D 139 . 51.570 152.768 52.799 1.00 4.68 . 1 7859 139 . ATOM N NE2 HIS D 139 . 50.705 152.376 53.713 1.00 11.82 . 1 7860 140 . ATOM N N GLY D 140 . 52.555 149.856 56.725 1.00 14.98 . 1 7861 140 . ATOM C CA GLY D 140 . 52.858 150.735 57.837 1.00 8.17 . 1 7862 140 . ATOM C C GLY D 140 . 53.291 149.943 59.072 1.00 11.92 . 1 7863 140 . ATOM O O GLY D 140 . 53.475 150.513 60.153 1.00 14.77 . 1 7864 141 . ATOM N N MET D 141 . 53.513 148.640 58.900 1.00 10.32 . 1 7865 141 . ATOM C CA MET D 141 . 53.921 147.756 59.991 1.00 10.87 . 1 7866 141 . ATOM C C MET D 141 . 55.207 146.914 59.827 1.00 14.05 . 1 7867 141 . ATOM O O MET D 141 . 55.676 146.341 60.806 1.00 16.78 . 1 7868 141 . ATOM C CB MET D 141 . 52.791 146.767 60.305 1.00 11.51 . 1 7869 141 . ATOM C CG MET D 141 . 51.390 147.356 60.335 1.00 11.22 . 1 7870 141 . ATOM S SD MET D 141 . 50.108 146.085 60.507 1.00 12.16 . 1 7871 141 . ATOM C CE MET D 141 . 48.654 147.075 60.853 1.00 5.16 . 1 7872 142 . ATOM N N PRO D 142 . 55.818 146.855 58.626 1.00 11.52 . 1 7873 142 . ATOM C CA PRO D 142 . 57.033 146.045 58.450 1.00 11.42 . 1 7874 142 . ATOM C C PRO D 142 . 58.209 146.199 59.424 1.00 16.69 . 1 7875 142 . ATOM O O PRO D 142 . 58.880 145.205 59.721 1.00 15.54 . 1 7876 142 . ATOM C CB PRO D 142 . 57.463 146.388 57.034 1.00 11.23 . 1 7877 142 . ATOM C CG PRO D 142 . 57.046 147.784 56.898 1.00 10.94 . 1 7878 142 . ATOM C CD PRO D 142 . 55.649 147.744 57.464 1.00 9.31 . 1 7879 143 . ATOM N N LEU D 143 . 58.498 147.419 59.884 1.00 12.15 . 1 7880 143 . ATOM C CA LEU D 143 . 59.609 147.609 60.815 1.00 9.86 . 1 7881 143 . ATOM C C LEU D 143 . 59.275 147.026 62.182 1.00 12.07 . 1 7882 143 . ATOM O O LEU D 143 . 60.073 146.287 62.761 1.00 12.31 . 1 7883 143 . ATOM C CB LEU D 143 . 60.007 149.089 60.927 1.00 5.21 . 1 7884 143 . ATOM C CG LEU D 143 . 61.299 149.456 61.666 1.00 1.19 . 1 7885 143 . ATOM C CD1 LEU D 143 . 62.470 148.628 61.215 1.00 4.50 . 1 7886 143 . ATOM C CD2 LEU D 143 . 61.592 150.887 61.447 1.00 5.12 . 1 7887 144 . ATOM N N ALA D 144 . 58.082 147.325 62.681 1.00 12.21 . 1 7888 144 . ATOM C CA ALA D 144 . 57.672 146.806 63.968 1.00 10.03 . 1 7889 144 . ATOM C C ALA D 144 . 57.650 145.283 63.932 1.00 8.39 . 1 7890 144 . ATOM O O ALA D 144 . 58.243 144.645 64.783 1.00 12.72 . 1 7891 144 . ATOM C CB ALA D 144 . 56.316 147.359 64.344 1.00 15.37 . 1 7892 145 . ATOM N N ALA D 145 . 56.988 144.705 62.930 1.00 11.12 . 1 7893 145 . ATOM C CA ALA D 145 . 56.900 143.244 62.775 1.00 8.50 . 1 7894 145 . ATOM C C ALA D 145 . 58.286 142.606 62.692 1.00 10.61 . 1 7895 145 . ATOM O O ALA D 145 . 58.503 141.545 63.249 1.00 9.51 . 1 7896 145 . ATOM C CB ALA D 145 . 56.055 142.873 61.552 1.00 5.01 . 1 7897 146 . ATOM N N SER D 146 . 59.229 143.258 62.009 1.00 16.25 . 1 7898 146 . ATOM C CA SER D 146 . 60.606 142.751 61.922 1.00 18.24 . 1 7899 146 . ATOM C C SER D 146 . 61.314 142.850 63.278 1.00 23.84 . 1 7900 146 . ATOM O O SER D 146 . 62.298 142.141 63.536 1.00 26.48 . 1 7901 146 . ATOM C CB SER D 146 . 61.414 143.516 60.884 1.00 13.27 . 1 7902 146 . ATOM O OG SER D 146 . 60.964 143.195 59.594 1.00 20.06 . 1 7903 147 . ATOM N N LEU D 147 . 60.842 143.770 64.121 1.00 22.25 . 1 7904 147 . ATOM C CA LEU D 147 . 61.404 143.947 65.451 1.00 17.59 . 1 7905 147 . ATOM C C LEU D 147 . 60.740 142.935 66.375 1.00 16.97 . 1 7906 147 . ATOM O O LEU D 147 . 61.098 142.821 67.546 1.00 21.09 . 1 7907 147 . ATOM C CB LEU D 147 . 61.169 145.375 65.942 1.00 9.85 . 1 7908 147 . ATOM C CG LEU D 147 . 62.073 146.460 65.365 1.00 12.16 . 1 7909 147 . ATOM C CD1 LEU D 147 . 61.573 147.858 65.737 1.00 9.77 . 1 7910 147 . ATOM C CD2 LEU D 147 . 63.484 146.232 65.862 1.00 14.30 . 1 7911 148 . ATOM N N GLY D 148 . 59.798 142.181 65.810 1.00 15.09 . 1 7912 148 . ATOM C CA GLY D 148 . 59.060 141.174 66.548 1.00 11.14 . 1 7913 148 . ATOM C C GLY D 148 . 57.727 141.641 67.105 1.00 16.49 . 1 7914 148 . ATOM O O GLY D 148 . 57.094 140.915 67.878 1.00 19.66 . 1 7915 149 . ATOM N N PHE D 149 . 57.264 142.817 66.688 1.00 15.00 . 1 7916 149 . ATOM C CA PHE D 149 . 56.018 143.350 67.206 1.00 13.45 . 1 7917 149 . ATOM C C PHE D 149 . 54.886 143.381 66.226 1.00 16.97 . 1 7918 149 . ATOM O O PHE D 149 . 54.882 144.161 65.284 1.00 22.41 . 1 7919 149 . ATOM C CB PHE D 149 . 56.250 144.730 67.793 1.00 15.06 . 1 7920 149 . ATOM C CG PHE D 149 . 57.277 144.741 68.871 1.00 9.37 . 1 7921 149 . ATOM C CD1 PHE D 149 . 56.921 144.453 70.182 1.00 8.25 . 1 7922 149 . ATOM C CD2 PHE D 149 . 58.610 144.989 68.575 1.00 8.89 . 1 7923 149 . ATOM C CE1 PHE D 149 . 57.878 144.406 71.186 1.00 3.79 . 1 7924 149 . ATOM C CE2 PHE D 149 . 59.585 144.945 69.579 1.00 10.05 . 1 7925 149 . ATOM C CZ PHE D 149 . 59.214 144.651 70.885 1.00 8.26 . 1 7926 150 . ATOM N N GLY D 150 . 53.904 142.532 66.462 1.00 18.74 . 1 7927 150 . ATOM C CA GLY D 150 . 52.761 142.483 65.577 1.00 18.97 . 1 7928 150 . ATOM C C GLY D 150 . 52.125 141.112 65.463 1.00 20.47 . 1 7929 150 . ATOM O O GLY D 150 . 52.390 140.201 66.260 1.00 25.82 . 1 7930 151 . ATOM N N HIS D 151 . 51.278 140.960 64.452 1.00 16.81 . 1 7931 151 . ATOM C CA HIS D 151 . 50.601 139.703 64.230 1.00 13.30 . 1 7932 151 . ATOM C C HIS D 151 . 51.620 138.619 63.909 1.00 18.70 . 1 7933 151 . ATOM O O HIS D 151 . 52.494 138.811 63.066 1.00 14.45 . 1 7934 151 . ATOM C CB HIS D 151 . 49.611 139.848 63.096 1.00 15.44 . 1 7935 151 . ATOM C CG HIS D 151 . 48.661 138.698 62.983 1.00 18.97 . 1 7936 151 . ATOM N ND1 HIS D 151 . 49.005 137.509 62.381 1.00 16.18 . 1 7937 151 . ATOM C CD2 HIS D 151 . 47.383 138.552 63.397 1.00 12.29 . 1 7938 151 . ATOM C CE1 HIS D 151 . 47.982 136.680 62.426 1.00 13.32 . 1 7939 151 . ATOM N NE2 HIS D 151 . 46.986 137.288 63.039 1.00 15.23 . 1 7940 152 . ATOM N N PRO D 152 . 51.496 137.443 64.555 1.00 20.53 . 1 7941 152 . ATOM C CA PRO D 152 . 52.410 136.315 64.349 1.00 16.68 . 1 7942 152 . ATOM C C PRO D 152 . 52.578 135.917 62.896 1.00 22.95 . 1 7943 152 . ATOM O O PRO D 152 . 53.647 135.458 62.488 1.00 27.44 . 1 7944 152 . ATOM C CB PRO D 152 . 51.785 135.214 65.195 1.00 3.86 . 1 7945 152 . ATOM C CG PRO D 152 . 50.363 135.564 65.220 1.00 12.82 . 1 7946 152 . ATOM C CD PRO D 152 . 50.381 137.041 65.424 1.00 18.95 . 1 7947 153 . ATOM N N ALA D 153 . 51.535 136.136 62.104 1.00 22.41 . 1 7948 153 . ATOM C CA ALA D 153 . 51.579 135.812 60.691 1.00 16.83 . 1 7949 153 . ATOM C C ALA D 153 . 52.666 136.632 60.000 1.00 22.51 . 1 7950 153 . ATOM O O ALA D 153 . 53.237 136.208 59.003 1.00 26.61 . 1 7951 153 . ATOM C CB ALA D 153 . 50.241 136.079 60.070 1.00 9.50 . 1 7952 154 . ATOM N N LEU D 154 . 52.966 137.799 60.554 1.00 21.33 . 1 7953 154 . ATOM C CA LEU D 154 . 53.977 138.660 59.982 1.00 17.80 . 1 7954 154 . ATOM C C LEU D 154 . 55.291 138.598 60.737 1.00 17.05 . 1 7955 154 . ATOM O O LEU D 154 . 56.348 138.704 60.132 1.00 14.99 . 1 7956 154 . ATOM C CB LEU D 154 . 53.472 140.103 59.963 1.00 22.00 . 1 7957 154 . ATOM C CG LEU D 154 . 52.138 140.348 59.259 1.00 13.19 . 1 7958 154 . ATOM C CD1 LEU D 154 . 51.677 141.781 59.467 1.00 3.58 . 1 7959 154 . ATOM C CD2 LEU D 154 . 52.297 140.025 57.780 1.00 18.49 . 1 7960 155 . ATOM N N THR D 155 . 55.224 138.441 62.059 1.00 21.79 . 1 7961 155 . ATOM C CA THR D 155 . 56.426 138.397 62.904 1.00 18.53 . 1 7962 155 . ATOM C C THR D 155 . 57.189 137.081 62.818 1.00 18.79 . 1 7963 155 . ATOM O O THR D 155 . 58.378 137.032 63.139 1.00 19.28 . 1 7964 155 . ATOM C CB THR D 155 . 56.095 138.687 64.394 1.00 17.40 . 1 7965 155 . ATOM O OG1 THR D 155 . 55.248 137.663 64.927 1.00 30.47 . 1 7966 155 . ATOM C CG2 THR D 155 . 55.377 139.995 64.527 1.00 16.06 . 1 7967 156 . ATOM N N GLN D 156 . 56.512 136.028 62.360 1.00 17.92 . 1 7968 156 . ATOM C CA GLN D 156 . 57.127 134.703 62.244 1.00 18.70 . 1 7969 156 . ATOM C C GLN D 156 . 57.558 134.261 60.850 1.00 18.21 . 1 7970 156 . ATOM O O GLN D 156 . 57.937 133.101 60.663 1.00 12.40 . 1 7971 156 . ATOM C CB GLN D 156 . 56.207 133.629 62.829 1.00 22.07 . 1 7972 156 . ATOM C CG GLN D 156 . 55.877 133.814 64.302 1.00 27.34 . 1 7973 156 . ATOM C CD GLN D 156 . 57.100 134.116 65.116 1.00 27.67 . 1 7974 156 . ATOM O OE1 GLN D 156 . 57.123 135.107 65.842 1.00 27.09 . 1 7975 156 . ATOM N NE2 GLN D 156 . 58.147 133.282 64.978 1.00 21.37 . 1 7976 157 . ATOM N N ILE D 157 . 57.454 135.151 59.864 1.00 17.58 . 1 7977 157 . ATOM C CA ILE D 157 . 57.866 134.815 58.506 1.00 14.48 . 1 7978 157 . ATOM C C ILE D 157 . 59.307 134.304 58.607 1.00 17.66 . 1 7979 157 . ATOM O O ILE D 157 . 60.128 134.857 59.350 1.00 25.20 . 1 7980 157 . ATOM C CB ILE D 157 . 57.849 136.053 57.588 1.00 17.20 . 1 7981 157 . ATOM C CG1 ILE D 157 . 56.443 136.654 57.510 1.00 19.75 . 1 7982 157 . ATOM C CG2 ILE D 157 . 58.395 135.698 56.209 1.00 13.72 . 1 7983 157 . ATOM C CD1 ILE D 157 . 55.496 135.936 56.607 1.00 9.70 . 1 7984 158 . ATOM N N GLY D 158 . 59.610 133.224 57.908 1.00 8.79 . 1 7985 158 . ATOM C CA GLY D 158 . 60.964 132.705 57.974 1.00 9.75 . 1 7986 158 . ATOM C C GLY D 158 . 61.231 131.769 59.139 1.00 11.76 . 1 7987 158 . ATOM O O GLY D 158 . 62.350 131.266 59.309 1.00 14.24 . 1 7988 159 . ATOM N N GLY D 159 . 60.206 131.538 59.952 1.00 11.26 . 1 7989 159 . ATOM C CA GLY D 159 . 60.343 130.657 61.096 1.00 8.75 . 1 7990 159 . ATOM C C GLY D 159 . 61.213 131.133 62.254 1.00 15.21 . 1 7991 159 . ATOM O O GLY D 159 . 61.730 130.310 63.012 1.00 23.83 . 1 7992 160 . ATOM N N TYR D 160 . 61.400 132.440 62.395 1.00 13.66 . 1 7993 160 . ATOM C CA TYR D 160 . 62.185 132.968 63.495 1.00 12.06 . 1 7994 160 . ATOM C C TYR D 160 . 61.815 134.407 63.742 1.00 14.57 . 1 7995 160 . ATOM O O TYR D 160 . 61.207 135.043 62.879 1.00 13.85 . 1 7996 160 . ATOM C CB TYR D 160 . 63.670 132.851 63.210 1.00 11.46 . 1 7997 160 . ATOM C CG TYR D 160 . 64.171 133.751 62.116 1.00 16.16 . 1 7998 160 . ATOM C CD1 TYR D 160 . 63.975 133.428 60.778 1.00 18.82 . 1 7999 160 . ATOM C CD2 TYR D 160 . 64.889 134.907 62.419 1.00 16.67 . 1 8000 160 . ATOM C CE1 TYR D 160 . 64.489 134.221 59.773 1.00 21.61 . 1 8001 160 . ATOM C CE2 TYR D 160 . 65.410 135.709 61.418 1.00 15.07 . 1 8002 160 . ATOM C CZ TYR D 160 . 65.213 135.358 60.096 1.00 18.50 . 1 8003 160 . ATOM O OH TYR D 160 . 65.790 136.118 59.098 1.00 20.39 . 1 8004 161 . ATOM N N SER D 161 . 62.197 134.914 64.913 1.00 16.09 . 1 8005 161 . ATOM C CA SER D 161 . 61.897 136.285 65.308 1.00 16.15 . 1 8006 161 . ATOM C C SER D 161 . 62.585 136.635 66.607 1.00 16.84 . 1 8007 161 . ATOM O O SER D 161 . 62.889 135.753 67.403 1.00 23.58 . 1 8008 161 . ATOM C CB SER D 161 . 60.393 136.453 65.475 1.00 13.68 . 1 8009 161 . ATOM O OG SER D 161 . 59.858 135.298 66.088 1.00 25.76 . 1 8010 162 . ATOM N N PRO D 162 . 62.935 137.920 66.785 1.00 17.60 . 1 8011 162 . ATOM C CA PRO D 162 . 62.696 138.982 65.796 1.00 14.59 . 1 8012 162 . ATOM C C PRO D 162 . 63.835 138.932 64.776 1.00 14.92 . 1 8013 162 . ATOM O O PRO D 162 . 64.779 138.152 64.942 1.00 21.28 . 1 8014 162 . ATOM C CB PRO D 162 . 62.776 140.242 66.647 1.00 10.98 . 1 8015 162 . ATOM C CG PRO D 162 . 63.864 139.902 67.618 1.00 7.66 . 1 8016 162 . ATOM C CD PRO D 162 . 63.528 138.470 68.020 1.00 5.38 . 1 8017 163 . ATOM N N LYS D 163 . 63.743 139.713 63.710 1.00 12.20 . 1 8018 163 . ATOM C CA LYS D 163 . 64.820 139.715 62.738 1.00 13.05 . 1 8019 163 . ATOM C C LYS D 163 . 65.922 140.694 63.129 1.00 12.53 . 1 8020 163 . ATOM O O LYS D 163 . 67.091 140.487 62.814 1.00 21.53 . 1 8021 163 . ATOM C CB LYS D 163 . 64.306 140.032 61.334 1.00 15.88 . 1 8022 163 . ATOM C CG LYS D 163 . 63.677 138.857 60.625 1.00 16.91 . 1 8023 163 . ATOM C CD LYS D 163 . 62.391 138.417 61.303 1.00 11.56 . 1 8024 163 . ATOM C CE LYS D 163 . 61.804 137.227 60.596 1.00 13.98 . 1 8025 163 . ATOM N NZ LYS D 163 . 60.474 136.888 61.157 1.00 16.71 . 1 8026 164 . ATOM N N ILE D 164 . 65.564 141.723 63.880 1.00 13.34 . 1 8027 164 . ATOM C CA ILE D 164 . 66.534 142.749 64.275 1.00 17.27 . 1 8028 164 . ATOM C C ILE D 164 . 66.217 143.298 65.670 1.00 18.24 . 1 8029 164 . ATOM O O ILE D 164 . 65.124 143.089 66.186 1.00 17.70 . 1 8030 164 . ATOM C CB ILE D 164 . 66.484 143.952 63.274 1.00 19.43 . 1 8031 164 . ATOM C CG1 ILE D 164 . 65.024 144.438 63.137 1.00 12.59 . 1 8032 164 . ATOM C CG2 ILE D 164 . 67.092 143.558 61.936 1.00 9.29 . 1 8033 164 . ATOM C CD1 ILE D 164 . 64.794 145.421 62.066 1.00 15.55 . 1 8034 165 . ATOM N N LYS D 165 . 67.175 144.035 66.239 1.00 20.35 . 1 8035 165 . ATOM C CA LYS D 165 . 67.051 144.680 67.555 1.00 17.78 . 1 8036 165 . ATOM C C LYS D 165 . 66.884 146.182 67.339 1.00 14.27 . 1 8037 165 . ATOM O O LYS D 165 . 67.541 146.752 66.481 1.00 20.32 . 1 8038 165 . ATOM C CB LYS D 165 . 68.309 144.428 68.398 1.00 16.44 . 1 8039 165 . ATOM C CG LYS D 165 . 68.501 142.992 68.778 1.00 21.29 . 1 8040 165 . ATOM C CD LYS D 165 . 69.321 142.856 70.047 1.00 29.98 . 1 8041 165 . ATOM C CE LYS D 165 . 70.708 142.309 69.788 1.00 36.85 . 1 8042 165 . ATOM N NZ LYS D 165 . 71.573 142.403 71.000 1.00 47.03 . 1 8043 166 . ATOM N N PRO D 166 . 66.045 146.850 68.146 1.00 14.75 . 1 8044 166 . ATOM C CA PRO D 166 . 65.783 148.303 68.045 1.00 13.91 . 1 8045 166 . ATOM C C PRO D 166 . 67.035 149.179 68.110 1.00 10.90 . 1 8046 166 . ATOM O O PRO D 166 . 67.086 150.259 67.535 1.00 18.86 . 1 8047 166 . ATOM C CB PRO D 166 . 64.880 148.597 69.252 1.00 9.14 . 1 8048 166 . ATOM C CG PRO D 166 . 64.259 147.286 69.578 1.00 7.41 . 1 8049 166 . ATOM C CD PRO D 166 . 65.346 146.266 69.303 1.00 7.61 . 1 8050 167 . ATOM N N GLU D 167 . 68.031 148.725 68.846 1.00 6.90 . 1 8051 167 . ATOM C CA GLU D 167 . 69.272 149.476 68.986 1.00 9.04 . 1 8052 167 . ATOM C C GLU D 167 . 70.133 149.383 67.743 1.00 11.65 . 1 8053 167 . ATOM O O GLU D 167 . 71.174 150.011 67.670 1.00 21.31 . 1 8054 167 . ATOM C CB GLU D 167 . 70.080 148.990 70.194 1.00 7.21 . 1 8055 167 . ATOM C CG GLU D 167 . 70.572 147.546 70.132 1.00 10.57 . 1 8056 167 . ATOM C CD GLU D 167 . 69.621 146.555 70.771 1.00 12.46 . 1 8057 167 . ATOM O OE1 GLU D 167 . 68.403 146.815 70.800 1.00 12.90 . 1 8058 167 . ATOM O OE2 GLU D 167 . 70.098 145.508 71.251 1.00 14.78 . 1 8059 168 . ATOM N N HIS D 168 . 69.707 148.584 66.777 1.00 12.18 . 1 8060 168 . ATOM C CA HIS D 168 . 70.462 148.424 65.555 1.00 15.43 . 1 8061 168 . ATOM C C HIS D 168 . 69.709 149.049 64.391 1.00 17.89 . 1 8062 168 . ATOM O O HIS D 168 . 70.029 148.822 63.224 1.00 16.89 . 1 8063 168 . ATOM C CB HIS D 168 . 70.761 146.939 65.321 1.00 14.89 . 1 8064 168 . ATOM C CG HIS D 168 . 71.667 146.347 66.356 1.00 22.69 . 1 8065 168 . ATOM N ND1 HIS D 168 . 71.741 144.992 66.600 1.00 21.36 . 1 8066 168 . ATOM C CD2 HIS D 168 . 72.530 146.932 67.223 1.00 18.03 . 1 8067 168 . ATOM C CE1 HIS D 168 . 72.609 144.769 67.569 1.00 14.87 . 1 8068 168 . ATOM N NE2 HIS D 168 . 73.101 145.931 67.964 1.00 14.28 . 1 8069 169 . ATOM N N VAL D 169 . 68.715 149.859 64.726 1.00 17.67 . 1 8070 169 . ATOM C CA VAL D 169 . 67.917 150.536 63.722 1.00 19.32 . 1 8071 169 . ATOM C C VAL D 169 . 68.128 152.045 63.735 1.00 17.49 . 1 8072 169 . ATOM O O VAL D 169 . 68.272 152.646 64.796 1.00 18.22 . 1 8073 169 . ATOM C CB VAL D 169 . 66.426 150.243 63.936 1.00 18.69 . 1 8074 169 . ATOM C CG1 VAL D 169 . 65.573 151.023 62.931 1.00 16.27 . 1 8075 169 . ATOM C CG2 VAL D 169 . 66.174 148.742 63.838 1.00 9.03 . 1 8076 170 . ATOM N N VAL D 170 . 68.204 152.630 62.542 1.00 17.71 . 1 8077 170 . ATOM C CA VAL D 170 . 68.345 154.077 62.381 1.00 17.93 . 1 8078 170 . ATOM C C VAL D 170 . 67.335 154.535 61.316 1.00 16.37 . 1 8079 170 . ATOM O O VAL D 170 . 67.320 154.011 60.190 1.00 9.51 . 1 8080 170 . ATOM C CB VAL D 170 . 69.780 154.508 61.957 1.00 17.04 . 1 8081 170 . ATOM C CG1 VAL D 170 . 69.875 156.034 61.912 1.00 20.42 . 1 8082 170 . ATOM C CG2 VAL D 170 . 70.812 153.954 62.923 1.00 14.30 . 1 8083 171 . ATOM N N LEU D 171 . 66.443 155.444 61.727 1.00 13.41 . 1 8084 171 . ATOM C CA LEU D 171 . 65.423 156.030 60.864 1.00 11.58 . 1 8085 171 . ATOM C C LEU D 171 . 65.926 157.379 60.348 1.00 11.32 . 1 8086 171 . ATOM O O LEU D 171 . 66.495 158.166 61.109 1.00 6.32 . 1 8087 171 . ATOM C CB LEU D 171 . 64.117 156.230 61.644 1.00 14.63 . 1 8088 171 . ATOM C CG LEU D 171 . 63.221 155.020 61.927 1.00 11.39 . 1 8089 171 . ATOM C CD1 LEU D 171 . 62.238 155.373 63.020 1.00 8.40 . 1 8090 171 . ATOM C CD2 LEU D 171 . 62.485 154.639 60.667 1.00 11.90 . 1 8091 172 . ATOM N N ILE D 172 . 65.735 157.630 59.053 1.00 11.78 . 1 8092 172 . ATOM C CA ILE D 172 . 66.155 158.887 58.430 1.00 12.00 . 1 8093 172 . ATOM C C ILE D 172 . 65.124 159.502 57.476 1.00 18.23 . 1 8094 172 . ATOM O O ILE D 172 . 64.639 158.854 56.551 1.00 22.36 . 1 8095 172 . ATOM C CB ILE D 172 . 67.444 158.722 57.633 1.00 10.43 . 1 8096 172 . ATOM C CG1 ILE D 172 . 68.566 158.215 58.546 1.00 9.00 . 1 8097 172 . ATOM C CG2 ILE D 172 . 67.806 160.046 56.956 1.00 4.00 . 1 8098 172 . ATOM C CD1 ILE D 172 . 69.837 157.823 57.809 1.00 6.90 . 1 8099 173 . ATOM N N GLY D 173 . 64.841 160.781 57.691 1.00 20.02 . 1 8100 173 . ATOM C CA GLY D 173 . 63.905 161.512 56.859 1.00 13.96 . 1 8101 173 . ATOM C C GLY D 173 . 62.473 161.521 57.331 1.00 10.73 . 1 8102 173 . ATOM O O GLY D 173 . 61.610 162.066 56.634 1.00 7.08 . 1 8103 174 . ATOM N N VAL D 174 . 62.229 160.963 58.519 1.00 14.66 . 1 8104 174 . ATOM C CA VAL D 174 . 60.868 160.861 59.089 1.00 17.34 . 1 8105 174 . ATOM C C VAL D 174 . 60.174 162.208 59.312 1.00 15.36 . 1 8106 174 . ATOM O O VAL D 174 . 60.763 163.170 59.820 1.00 18.26 . 1 8107 174 . ATOM C CB VAL D 174 . 60.859 160.022 60.425 1.00 18.51 . 1 8108 174 . ATOM C CG1 VAL D 174 . 59.437 159.870 60.975 1.00 7.80 . 1 8109 174 . ATOM C CG2 VAL D 174 . 61.493 158.659 60.196 1.00 15.49 . 1 8110 175 . ATOM N N ARG D 175 . 58.918 162.282 58.904 1.00 14.24 . 1 8111 175 . ATOM C CA ARG D 175 . 58.175 163.514 59.068 1.00 13.16 . 1 8112 175 . ATOM C C ARG D 175 . 56.677 163.247 59.204 1.00 14.93 . 1 8113 175 . ATOM O O ARG D 175 . 55.871 164.171 59.143 1.00 20.66 . 1 8114 175 . ATOM C CB ARG D 175 . 58.462 164.437 57.889 1.00 11.11 . 1 8115 175 . ATOM C CG ARG D 175 . 57.800 163.983 56.604 1.00 12.76 . 1 8116 175 . ATOM C CD ARG D 175 . 58.288 164.740 55.399 1.00 3.41 . 1 8117 175 . ATOM N NE ARG D 175 . 59.400 164.013 54.827 1.00 15.93 . 1 8118 175 . ATOM C CZ ARG D 175 . 59.392 163.475 53.617 1.00 19.68 . 1 8119 175 . ATOM N NH1 ARG D 175 . 58.333 163.597 52.832 1.00 13.50 . 1 8120 175 . ATOM N NH2 ARG D 175 . 60.427 162.757 53.227 1.00 21.88 . 1 8121 176 . ATOM N N SER D 176 . 56.315 161.988 59.424 1.00 15.03 . 1 8122 176 . ATOM C CA SER D 176 . 54.925 161.596 59.579 1.00 16.19 . 1 8123 176 . ATOM C C SER D 176 . 54.825 160.297 60.370 1.00 19.58 . 1 8124 176 . ATOM O O SER D 176 . 54.924 159.196 59.807 1.00 16.46 . 1 8125 176 . ATOM C CB SER D 176 . 54.264 161.419 58.214 1.00 21.27 . 1 8126 176 . ATOM O OG SER D 176 . 52.930 160.952 58.356 1.00 24.24 . 1 8127 177 . ATOM N N LEU D 177 . 54.626 160.455 61.677 1.00 15.79 . 1 8128 177 . ATOM C CA LEU D 177 . 54.505 159.349 62.609 1.00 15.22 . 1 8129 177 . ATOM C C LEU D 177 . 53.165 159.381 63.323 1.00 17.47 . 1 8130 177 . ATOM O O LEU D 177 . 52.712 160.448 63.763 1.00 17.91 . 1 8131 177 . ATOM C CB LEU D 177 . 55.563 159.471 63.688 1.00 13.61 . 1 8132 177 . ATOM C CG LEU D 177 . 57.016 159.190 63.385 1.00 11.26 . 1 8133 177 . ATOM C CD1 LEU D 177 . 57.844 159.538 64.608 1.00 9.31 . 1 8134 177 . ATOM C CD2 LEU D 177 . 57.167 157.741 63.018 1.00 4.96 . 1 8135 178 . ATOM N N ASP D 178 . 52.548 158.215 63.491 1.00 14.03 . 1 8136 178 . ATOM C CA ASP D 178 . 51.283 158.159 64.214 1.00 14.17 . 1 8137 178 . ATOM C C ASP D 178 . 51.657 158.203 65.701 1.00 17.17 . 1 8138 178 . ATOM O O ASP D 178 . 52.825 157.964 66.053 1.00 17.31 . 1 8139 178 . ATOM C CB ASP D 178 . 50.495 156.895 63.858 1.00 18.12 . 1 8140 178 . ATOM C CG ASP D 178 . 49.983 156.915 62.429 1.00 22.83 . 1 8141 178 . ATOM O OD1 ASP D 178 . 49.365 157.932 62.053 1.00 26.19 . 1 8142 178 . ATOM O OD2 ASP D 178 . 50.204 155.933 61.680 1.00 21.07 . 1 8143 179 . ATOM N N GLU D 179 . 50.703 158.573 66.555 1.00 17.21 . 1 8144 179 . ATOM C CA GLU D 179 . 50.963 158.672 67.988 1.00 24.75 . 1 8145 179 . ATOM C C GLU D 179 . 51.478 157.383 68.585 1.00 24.07 . 1 8146 179 . ATOM O O GLU D 179 . 52.417 157.402 69.385 1.00 27.03 . 1 8147 179 . ATOM C CB GLU D 179 . 49.723 159.146 68.753 1.00 31.88 . 1 8148 179 . ATOM C CG GLU D 179 . 49.462 160.659 68.656 1.00 38.47 . 1 8149 179 . ATOM C CD GLU D 179 . 50.645 161.498 69.141 1.00 42.93 . 1 8150 179 . ATOM O OE1 GLU D 179 . 51.225 161.166 70.205 1.00 48.43 . 1 8151 179 . ATOM O OE2 GLU D 179 . 51.001 162.483 68.453 1.00 40.81 . 1 8152 180 . ATOM N N GLY D 180 . 50.867 156.272 68.188 1.00 21.56 . 1 8153 180 . ATOM C CA GLY D 180 . 51.301 154.984 68.680 1.00 18.97 . 1 8154 180 . ATOM C C GLY D 180 . 52.748 154.753 68.307 1.00 16.99 . 1 8155 180 . ATOM O O GLY D 180 . 53.531 154.225 69.105 1.00 19.09 . 1 8156 181 . ATOM N N GLU D 181 . 53.109 155.202 67.107 1.00 12.39 . 1 8157 181 . ATOM C CA GLU D 181 . 54.464 155.045 66.589 1.00 9.71 . 1 8158 181 . ATOM C C GLU D 181 . 55.481 155.895 67.308 1.00 7.45 . 1 8159 181 . ATOM O O GLU D 181 . 56.616 155.478 67.484 1.00 4.51 . 1 8160 181 . ATOM C CB GLU D 181 . 54.516 155.368 65.096 1.00 12.16 . 1 8161 181 . ATOM C CG GLU D 181 . 53.683 154.495 64.204 1.00 15.02 . 1 8162 181 . ATOM C CD GLU D 181 . 53.929 154.821 62.757 1.00 18.34 . 1 8163 181 . ATOM O OE1 GLU D 181 . 53.262 155.739 62.230 1.00 17.26 . 1 8164 181 . ATOM O OE2 GLU D 181 . 54.819 154.183 62.155 1.00 15.79 . 1 8165 182 . ATOM N N LYS D 182 . 55.100 157.126 67.634 1.00 13.37 . 1 8166 182 . ATOM C CA LYS D 182 . 55.993 158.037 68.343 1.00 13.93 . 1 8167 182 . ATOM C C LYS D 182 . 56.355 157.395 69.665 1.00 15.58 . 1 8168 182 . ATOM O O LYS D 182 . 57.525 157.396 70.069 1.00 20.27 . 1 8169 182 . ATOM C CB LYS D 182 . 55.306 159.383 68.589 1.00 15.36 . 1 8170 182 . ATOM C CG LYS D 182 . 55.309 160.271 67.388 1.00 17.76 . 1 8171 182 . ATOM C CD LYS D 182 . 54.548 161.517 67.663 1.00 21.95 . 1 8172 182 . ATOM C CE LYS D 182 . 54.491 162.419 66.444 1.00 19.56 . 1 8173 182 . ATOM N NZ LYS D 182 . 53.681 163.622 66.778 1.00 19.09 . 1 8174 183 . ATOM N N LYS D 183 . 55.339 156.814 70.307 1.00 11.66 . 1 8175 183 . ATOM C CA LYS D 183 . 55.494 156.135 71.582 1.00 13.72 . 1 8176 183 . ATOM C C LYS D 183 . 56.398 154.923 71.448 1.00 14.99 . 1 8177 183 . ATOM O O LYS D 183 . 57.294 154.728 72.257 1.00 19.64 . 1 8178 183 . ATOM C CB LYS D 183 . 54.135 155.710 72.099 1.00 16.57 . 1 8179 183 . ATOM C CG LYS D 183 . 54.176 154.913 73.390 1.00 22.70 . 1 8180 183 . ATOM C CD LYS D 183 . 52.770 154.413 73.724 1.00 27.01 . 1 8181 183 . ATOM C CE LYS D 183 . 52.735 153.576 74.992 1.00 27.00 . 1 8182 183 . ATOM N NZ LYS D 183 . 52.923 154.411 76.218 1.00 39.69 . 1 8183 184 . ATOM N N PHE D 184 . 56.166 154.135 70.399 1.00 15.44 . 1 8184 184 . ATOM C CA PHE D 184 . 56.946 152.929 70.101 1.00 11.69 . 1 8185 184 . ATOM C C PHE D 184 . 58.413 153.275 69.924 1.00 14.19 . 1 8186 184 . ATOM O O PHE D 184 . 59.270 152.638 70.531 1.00 14.57 . 1 8187 184 . ATOM C CB PHE D 184 . 56.407 152.251 68.828 1.00 3.78 . 1 8188 184 . ATOM C CG PHE D 184 . 57.127 150.967 68.433 1.00 7.34 . 1 8189 184 . ATOM C CD1 PHE D 184 . 58.371 151.002 67.792 1.00 6.35 . 1 8190 184 . ATOM C CD2 PHE D 184 . 56.504 149.726 68.608 1.00 8.60 . 1 8191 184 . ATOM C CE1 PHE D 184 . 58.972 149.825 67.331 1.00 10.22 . 1 8192 184 . ATOM C CE2 PHE D 184 . 57.097 148.550 68.149 1.00 9.99 . 1 8193 184 . ATOM C CZ PHE D 184 . 58.334 148.602 67.509 1.00 11.11 . 1 8194 185 . ATOM N N ILE D 185 . 58.695 154.274 69.091 1.00 15.99 . 1 8195 185 . ATOM C CA ILE D 185 . 60.071 154.695 68.818 1.00 20.26 . 1 8196 185 . ATOM C C ILE D 185 . 60.746 155.174 70.094 1.00 21.40 . 1 8197 185 . ATOM O O ILE D 185 . 61.895 154.818 70.382 1.00 15.13 . 1 8198 185 . ATOM C CB ILE D 185 . 60.111 155.821 67.769 1.00 17.24 . 1 8199 185 . ATOM C CG1 ILE D 185 . 59.717 155.272 66.406 1.00 21.61 . 1 8200 185 . ATOM C CG2 ILE D 185 . 61.497 156.432 67.699 1.00 23.84 . 1 8201 185 . ATOM C CD1 ILE D 185 . 59.398 156.342 65.393 1.00 20.36 . 1 8202 186 . ATOM N N ARG D 186 . 59.982 155.942 70.862 1.00 25.07 . 1 8203 186 . ATOM C CA ARG D 186 . 60.428 156.527 72.116 1.00 31.74 . 1 8204 186 . ATOM C C ARG D 186 . 60.866 155.428 73.085 1.00 32.66 . 1 8205 186 . ATOM O O ARG D 186 . 62.024 155.380 73.522 1.00 29.93 . 1 8206 186 . ATOM C CB ARG D 186 . 59.260 157.328 72.703 1.00 34.56 . 1 8207 186 . ATOM C CG ARG D 186 . 59.614 158.315 73.798 1.00 42.16 . 1 8208 186 . ATOM C CD ARG D 186 . 58.359 159.027 74.301 1.00 48.34 . 1 8209 186 . ATOM N NE ARG D 186 . 57.484 158.107 75.028 1.00 57.66 . 1 8210 186 . ATOM C CZ ARG D 186 . 56.200 157.886 74.744 1.00 59.47 . 1 8211 186 . ATOM N NH1 ARG D 186 . 55.610 158.529 73.734 1.00 54.54 . 1 8212 186 . ATOM N NH2 ARG D 186 . 55.511 156.998 75.462 1.00 57.30 . 1 8213 187 . ATOM N N GLU D 187 . 59.933 154.516 73.338 1.00 29.30 . 1 8214 187 . ATOM C CA GLU D 187 . 60.120 153.405 74.243 1.00 24.04 . 1 8215 187 . ATOM C C GLU D 187 . 61.053 152.293 73.794 1.00 21.43 . 1 8216 187 . ATOM O O GLU D 187 . 61.752 151.736 74.620 1.00 28.33 . 1 8217 187 . ATOM C CB GLU D 187 . 58.765 152.837 74.639 1.00 23.20 . 1 8218 187 . ATOM C CG GLU D 187 . 57.885 153.851 75.314 1.00 28.29 . 1 8219 187 . ATOM C CD GLU D 187 . 56.506 153.318 75.652 1.00 34.33 . 1 8220 187 . ATOM O OE1 GLU D 187 . 56.141 152.210 75.191 1.00 32.83 . 1 8221 187 . ATOM O OE2 GLU D 187 . 55.774 154.034 76.372 1.00 40.56 . 1 8222 188 . ATOM N N LYS D 188 . 61.046 151.915 72.521 1.00 19.76 . 1 8223 188 . ATOM C CA LYS D 188 . 61.964 150.859 72.086 1.00 20.52 . 1 8224 188 . ATOM C C LYS D 188 . 63.360 151.446 71.932 1.00 16.26 . 1 8225 188 . ATOM O O LYS D 188 . 64.301 150.715 71.643 1.00 18.95 . 1 8226 188 . ATOM C CB LYS D 188 . 61.547 150.223 70.760 1.00 21.09 . 1 8227 188 . ATOM C CG LYS D 188 . 60.115 149.802 70.687 1.00 16.41 . 1 8228 188 . ATOM C CD LYS D 188 . 59.762 148.788 71.699 1.00 11.80 . 1 8229 188 . ATOM C CE LYS D 188 . 58.292 148.473 71.534 1.00 15.43 . 1 8230 188 . ATOM N NZ LYS D 188 . 57.699 147.558 72.553 1.00 17.56 . 1 8231 189 . ATOM N N GLY D 189 . 63.464 152.772 72.069 1.00 14.85 . 1 8232 189 . ATOM C CA GLY D 189 . 64.743 153.463 71.970 1.00 11.25 . 1 8233 189 . ATOM C C GLY D 189 . 65.397 153.414 70.613 1.00 14.16 . 1 8234 189 . ATOM O O GLY D 189 . 66.607 153.212 70.510 1.00 19.48 . 1 8235 190 . ATOM N N ILE D 190 . 64.591 153.594 69.570 1.00 15.90 . 1 8236 190 . ATOM C CA ILE D 190 . 65.085 153.543 68.207 1.00 12.68 . 1 8237 190 . ATOM C C ILE D 190 . 65.715 154.879 67.836 1.00 12.18 . 1 8238 190 . ATOM O O ILE D 190 . 65.188 155.920 68.193 1.00 14.24 . 1 8239 190 . ATOM C CB ILE D 190 . 63.946 153.178 67.262 1.00 10.56 . 1 8240 190 . ATOM C CG1 ILE D 190 . 63.462 151.762 67.607 1.00 9.90 . 1 8241 190 . ATOM C CG2 ILE D 190 . 64.389 153.327 65.802 1.00 9.41 . 1 8242 190 . ATOM C CD1 ILE D 190 . 62.174 151.350 66.909 1.00 14.04 . 1 8243 191 . ATOM N N LYS D 191 . 66.868 154.830 67.163 1.00 10.71 . 1 8244 191 . ATOM C CA LYS D 191 . 67.593 156.025 66.730 1.00 6.98 . 1 8245 191 . ATOM C C LYS D 191 . 66.831 156.602 65.555 1.00 7.50 . 1 8246 191 . ATOM O O LYS D 191 . 66.472 155.858 64.640 1.00 13.66 . 1 8247 191 . ATOM C CB LYS D 191 . 69.019 155.659 66.324 1.00 11.18 . 1 8248 191 . ATOM C CG LYS D 191 . 69.940 156.841 66.180 1.00 19.05 . 1 8249 191 . ATOM C CD LYS D 191 . 71.357 156.386 65.883 1.00 27.47 . 1 8250 191 . ATOM C CE LYS D 191 . 72.321 157.566 65.857 1.00 34.51 . 1 8251 191 . ATOM N NZ LYS D 191 . 72.412 158.264 67.183 1.00 40.46 . 1 8252 192 . ATOM N N ILE D 192 . 66.556 157.905 65.587 1.00 1.58 . 1 8253 192 . ATOM C CA ILE D 192 . 65.784 158.523 64.523 1.00 6.69 . 1 8254 192 . ATOM C C ILE D 192 . 66.164 159.955 64.193 1.00 11.09 . 1 8255 192 . ATOM O O ILE D 192 . 66.398 160.765 65.075 1.00 11.19 . 1 8256 192 . ATOM C CB ILE D 192 . 64.272 158.448 64.839 1.00 10.19 . 1 8257 192 . ATOM C CG1 ILE D 192 . 63.454 159.254 63.829 1.00 7.16 . 1 8258 192 . ATOM C CG2 ILE D 192 . 64.002 158.899 66.265 1.00 8.90 . 1 8259 192 . ATOM C CD1 ILE D 192 . 61.962 159.235 64.110 1.00 6.77 . 1 8260 193 . ATOM N N TYR D 193 . 66.257 160.238 62.899 1.00 13.18 . 1 8261 193 . ATOM C CA TYR D 193 . 66.563 161.576 62.410 1.00 13.16 . 1 8262 193 . ATOM C C TYR D 193 . 65.381 162.032 61.580 1.00 16.19 . 1 8263 193 . ATOM O O TYR D 193 . 65.205 161.577 60.458 1.00 17.96 . 1 8264 193 . ATOM C CB TYR D 193 . 67.813 161.586 61.529 1.00 11.21 . 1 8265 193 . ATOM C CG TYR D 193 . 69.078 161.252 62.272 1.00 8.91 . 1 8266 193 . ATOM C CD1 TYR D 193 . 69.833 162.253 62.875 1.00 7.50 . 1 8267 193 . ATOM C CD2 TYR D 193 . 69.510 159.930 62.382 1.00 13.81 . 1 8268 193 . ATOM C CE1 TYR D 193 . 70.981 161.956 63.570 1.00 8.38 . 1 8269 193 . ATOM C CE2 TYR D 193 . 70.659 159.611 63.072 1.00 9.06 . 1 8270 193 . ATOM C CZ TYR D 193 . 71.397 160.629 63.669 1.00 8.76 . 1 8271 193 . ATOM O OH TYR D 193 . 72.551 160.318 64.362 1.00 6.84 . 1 8272 194 . ATOM N N THR D 194 . 64.504 162.828 62.187 1.00 15.96 . 1 8273 194 . ATOM C CA THR D 194 . 63.353 163.372 61.483 1.00 9.31 . 1 8274 194 . ATOM C C THR D 194 . 63.897 164.523 60.642 1.00 12.47 . 1 8275 194 . ATOM O O THR D 194 . 65.075 164.875 60.737 1.00 6.09 . 1 8276 194 . ATOM C CB THR D 194 . 62.281 163.945 62.447 1.00 9.70 . 1 8277 194 . ATOM O OG1 THR D 194 . 62.734 165.182 63.009 1.00 16.13 . 1 8278 194 . ATOM C CG2 THR D 194 . 61.993 162.971 63.560 1.00 1.19 . 1 8279 195 . ATOM N N MET D 195 . 63.025 165.129 59.848 1.00 17.25 . 1 8280 195 . ATOM C CA MET D 195 . 63.429 166.233 59.005 1.00 13.60 . 1 8281 195 . ATOM C C MET D 195 . 64.001 167.386 59.812 1.00 13.59 . 1 8282 195 . ATOM O O MET D 195 . 64.830 168.138 59.301 1.00 21.23 . 1 8283 195 . ATOM C CB MET D 195 . 62.270 166.677 58.121 1.00 10.36 . 1 8284 195 . ATOM C CG MET D 195 . 61.922 165.669 57.040 1.00 6.87 . 1 8285 195 . ATOM S SD MET D 195 . 63.366 165.260 55.981 1.00 11.50 . 1 8286 195 . ATOM C CE MET D 195 . 63.805 166.869 55.379 1.00 6.10 . 1 8287 196 . ATOM N N HIS D 196 . 63.615 167.489 61.084 1.00 13.10 . 1 8288 196 . ATOM C CA HIS D 196 . 64.149 168.541 61.955 1.00 16.56 . 1 8289 196 . ATOM C C HIS D 196 . 65.646 168.366 62.108 1.00 15.08 . 1 8290 196 . ATOM O O HIS D 196 . 66.383 169.334 62.059 1.00 18.53 . 1 8291 196 . ATOM C CB HIS D 196 . 63.526 168.494 63.350 1.00 15.29 . 1 8292 196 . ATOM C CG HIS D 196 . 64.133 169.472 64.314 1.00 13.33 . 1 8293 196 . ATOM N ND1 HIS D 196 . 63.887 170.829 64.264 1.00 19.10 . 1 8294 196 . ATOM C CD2 HIS D 196 . 64.972 169.289 65.358 1.00 15.98 . 1 8295 196 . ATOM C CE1 HIS D 196 . 64.543 171.437 65.236 1.00 13.83 . 1 8296 196 . ATOM N NE2 HIS D 196 . 65.210 170.525 65.915 1.00 13.12 . 1 8297 197 . ATOM N N GLU D 197 . 66.080 167.130 62.347 1.00 17.80 . 1 8298 197 . ATOM C CA GLU D 197 . 67.499 166.837 62.499 1.00 16.83 . 1 8299 197 . ATOM C C GLU D 197 . 68.243 166.994 61.176 1.00 16.53 . 1 8300 197 . ATOM O O GLU D 197 . 69.380 167.472 61.142 1.00 16.03 . 1 8301 197 . ATOM C CB GLU D 197 . 67.719 165.442 63.073 1.00 12.78 . 1 8302 197 . ATOM C CG GLU D 197 . 67.466 165.343 64.554 1.00 15.44 . 1 8303 197 . ATOM C CD GLU D 197 . 66.001 165.318 64.899 1.00 22.54 . 1 8304 197 . ATOM O OE1 GLU D 197 . 65.194 164.744 64.137 1.00 30.44 . 1 8305 197 . ATOM O OE2 GLU D 197 . 65.650 165.863 65.956 1.00 22.75 . 1 8306 198 . ATOM N N VAL D 198 . 67.598 166.611 60.078 1.00 12.45 . 1 8307 198 . ATOM C CA VAL D 198 . 68.229 166.753 58.770 1.00 10.50 . 1 8308 198 . ATOM C C VAL D 198 . 68.410 168.258 58.465 1.00 15.43 . 1 8309 198 . ATOM O O VAL D 198 . 69.442 168.696 57.928 1.00 18.37 . 1 8310 198 . ATOM C CB VAL D 198 . 67.413 166.065 57.655 1.00 5.80 . 1 8311 198 . ATOM C CG1 VAL D 198 . 68.162 166.186 56.360 1.00 3.92 . 1 8312 198 . ATOM C CG2 VAL D 198 . 67.146 164.568 57.985 1.00 1.19 . 1 8313 199 . ATOM N N ASP D 199 . 67.418 169.057 58.843 1.00 12.50 . 1 8314 199 . ATOM C CA ASP D 199 . 67.505 170.501 58.631 1.00 11.66 . 1 8315 199 . ATOM C C ASP D 199 . 68.494 171.156 59.588 1.00 12.06 . 1 8316 199 . ATOM O O ASP D 199 . 69.225 172.071 59.220 1.00 19.55 . 1 8317 199 . ATOM C CB ASP D 199 . 66.126 171.158 58.780 1.00 8.52 . 1 8318 199 . ATOM C CG ASP D 199 . 65.284 171.032 57.516 1.00 13.91 . 1 8319 199 . ATOM O OD1 ASP D 199 . 65.876 171.088 56.412 1.00 14.17 . 1 8320 199 . ATOM O OD2 ASP D 199 . 64.047 170.879 57.609 1.00 8.45 . 1 8321 200 . ATOM N N ARG D 200 . 68.551 170.649 60.810 1.00 15.04 . 1 8322 200 . ATOM C CA ARG D 200 . 69.421 171.212 61.824 1.00 11.08 . 1 8323 200 . ATOM C C ARG D 200 . 70.870 170.777 61.696 1.00 11.87 . 1 8324 200 . ATOM O O ARG D 200 . 71.771 171.606 61.737 1.00 19.03 . 1 8325 200 . ATOM C CB ARG D 200 . 68.898 170.853 63.209 1.00 14.10 . 1 8326 200 . ATOM C CG ARG D 200 . 69.332 171.795 64.280 1.00 5.70 . 1 8327 200 . ATOM C CD ARG D 200 . 68.642 171.426 65.528 1.00 12.30 . 1 8328 200 . ATOM N NE ARG D 200 . 68.874 172.436 66.547 1.00 21.49 . 1 8329 200 . ATOM C CZ ARG D 200 . 68.057 172.688 67.572 1.00 21.00 . 1 8330 200 . ATOM N NH1 ARG D 200 . 66.925 171.997 67.733 1.00 4.87 . 1 8331 200 . ATOM N NH2 ARG D 200 . 68.389 173.639 68.445 1.00 25.89 . 1 8332 201 . ATOM N N LEU D 201 . 71.090 169.477 61.572 1.00 6.33 . 1 8333 201 . ATOM C CA LEU D 201 . 72.421 168.925 61.457 1.00 3.63 . 1 8334 201 . ATOM C C LEU D 201 . 73.009 168.874 60.059 1.00 6.80 . 1 8335 201 . ATOM O O LEU D 201 . 74.221 169.025 59.896 1.00 12.33 . 1 8336 201 . ATOM C CB LEU D 201 . 72.434 167.513 62.013 1.00 10.40 . 1 8337 201 . ATOM C CG LEU D 201 . 71.937 167.310 63.451 1.00 8.79 . 1 8338 201 . ATOM C CD1 LEU D 201 . 72.105 165.841 63.813 1.00 5.56 . 1 8339 201 . ATOM C CD2 LEU D 201 . 72.727 168.185 64.417 1.00 3.42 . 1 8340 202 . ATOM N N GLY D 202 . 72.161 168.655 59.057 1.00 8.77 . 1 8341 202 . ATOM C CA GLY D 202 . 72.619 168.531 57.681 1.00 3.94 . 1 8342 202 . ATOM C C GLY D 202 . 72.780 167.046 57.363 1.00 11.03 . 1 8343 202 . ATOM O O GLY D 202 . 73.175 166.261 58.231 1.00 15.60 . 1 8344 203 . ATOM N N MET D 203 . 72.524 166.656 56.120 1.00 11.89 . 1 8345 203 . ATOM C CA MET D 203 . 72.592 165.244 55.737 1.00 17.11 . 1 8346 203 . ATOM C C MET D 203 . 73.937 164.586 55.974 1.00 19.08 . 1 8347 203 . ATOM O O MET D 203 . 73.995 163.395 56.263 1.00 23.75 . 1 8348 203 . ATOM C CB MET D 203 . 72.165 165.050 54.271 1.00 20.78 . 1 8349 203 . ATOM C CG MET D 203 . 72.015 163.587 53.853 1.00 27.06 . 1 8350 203 . ATOM S SD MET D 203 . 70.761 162.690 54.797 1.00 25.27 . 1 8351 203 . ATOM C CE MET D 203 . 69.427 162.840 53.772 1.00 28.59 . 1 8352 204 . ATOM N N THR D 204 . 75.012 165.358 55.825 1.00 21.94 . 1 8353 204 . ATOM C CA THR D 204 . 76.378 164.867 56.018 1.00 16.59 . 1 8354 204 . ATOM C C THR D 204 . 76.558 164.376 57.443 1.00 15.13 . 1 8355 204 . ATOM O O THR D 204 . 76.989 163.241 57.643 1.00 16.54 . 1 8356 204 . ATOM C CB THR D 204 . 77.419 165.965 55.726 1.00 14.96 . 1 8357 204 . ATOM O OG1 THR D 204 . 77.287 166.406 54.369 1.00 22.14 . 1 8358 204 . ATOM C CG2 THR D 204 . 78.799 165.458 55.924 1.00 6.46 . 1 8359 205 . ATOM N N ARG D 205 . 76.170 165.205 58.416 1.00 13.55 . 1 8360 205 . ATOM C CA ARG D 205 . 76.276 164.867 59.845 1.00 16.21 . 1 8361 205 . ATOM C C ARG D 205 . 75.383 163.687 60.254 1.00 17.77 . 1 8362 205 . ATOM O O ARG D 205 . 75.786 162.814 61.041 1.00 17.19 . 1 8363 205 . ATOM C CB ARG D 205 . 75.966 166.100 60.705 1.00 11.94 . 1 8364 205 . ATOM C CG ARG D 205 . 75.581 165.840 62.156 1.00 17.53 . 1 8365 205 . ATOM C CD ARG D 205 . 76.625 166.346 63.133 1.00 34.44 . 1 8366 205 . ATOM N NE ARG D 205 . 77.773 165.439 63.273 1.00 41.30 . 1 8367 205 . ATOM C CZ ARG D 205 . 78.324 165.073 64.436 1.00 41.38 . 1 8368 205 . ATOM N NH1 ARG D 205 . 77.847 165.514 65.601 1.00 43.86 . 1 8369 205 . ATOM N NH2 ARG D 205 . 79.378 164.272 64.438 1.00 44.34 . 1 8370 206 . ATOM N N VAL D 206 . 74.172 163.665 59.716 1.00 15.24 . 1 8371 206 . ATOM C CA VAL D 206 . 73.222 162.595 59.996 1.00 16.21 . 1 8372 206 . ATOM C C VAL D 206 . 73.786 161.259 59.494 1.00 19.27 . 1 8373 206 . ATOM O O VAL D 206 . 73.724 160.244 60.191 1.00 12.22 . 1 8374 206 . ATOM C CB VAL D 206 . 71.867 162.891 59.316 1.00 14.81 . 1 8375 206 . ATOM C CG1 VAL D 206 . 70.998 161.647 59.258 1.00 21.76 . 1 8376 206 . ATOM C CG2 VAL D 206 . 71.150 163.987 60.068 1.00 14.05 . 1 8377 207 . ATOM N N MET D 207 . 74.361 161.279 58.292 1.00 21.51 . 1 8378 207 . ATOM C CA MET D 207 . 74.935 160.079 57.690 1.00 18.91 . 1 8379 207 . ATOM C C MET D 207 . 76.197 159.654 58.438 1.00 18.89 . 1 8380 207 . ATOM O O MET D 207 . 76.370 158.473 58.734 1.00 17.27 . 1 8381 207 . ATOM C CB MET D 207 . 75.214 160.293 56.190 1.00 17.44 . 1 8382 207 . ATOM C CG MET D 207 . 73.955 160.473 55.327 1.00 17.17 . 1 8383 207 . ATOM S SD MET D 207 . 72.754 159.137 55.529 1.00 13.17 . 1 8384 207 . ATOM C CE MET D 207 . 73.850 157.718 55.220 1.00 17.16 . 1 8385 208 . ATOM N N GLU D 208 . 77.063 160.615 58.759 1.00 18.73 . 1 8386 208 . ATOM C CA GLU D 208 . 78.296 160.325 59.504 1.00 17.79 . 1 8387 208 . ATOM C C GLU D 208 . 77.962 159.622 60.824 1.00 16.84 . 1 8388 208 . ATOM O O GLU D 208 . 78.525 158.581 61.158 1.00 15.70 . 1 8389 208 . ATOM C CB GLU D 208 . 79.056 161.615 59.808 1.00 11.20 . 1 8390 208 . ATOM C CG GLU D 208 . 79.838 162.156 58.641 1.00 13.30 . 1 8391 208 . ATOM C CD GLU D 208 . 80.524 163.477 58.946 1.00 20.59 . 1 8392 208 . ATOM O OE1 GLU D 208 . 80.171 164.157 59.950 1.00 25.93 . 1 8393 208 . ATOM O OE2 GLU D 208 . 81.420 163.847 58.160 1.00 24.20 . 1 8394 209 . ATOM N N GLU D 209 . 77.034 160.216 61.560 1.00 14.62 . 1 8395 209 . ATOM C CA GLU D 209 . 76.594 159.690 62.826 1.00 13.40 . 1 8396 209 . ATOM C C GLU D 209 . 75.958 158.318 62.681 1.00 13.12 . 1 8397 209 . ATOM O O GLU D 209 . 76.227 157.430 63.473 1.00 17.40 . 1 8398 209 . ATOM C CB GLU D 209 . 75.604 160.663 63.457 1.00 14.03 . 1 8399 209 . ATOM C CG GLU D 209 . 76.196 162.012 63.858 1.00 3.68 . 1 8400 209 . ATOM C CD GLU D 209 . 75.237 162.857 64.706 1.00 15.57 . 1 8401 209 . ATOM O OE1 GLU D 209 . 74.074 162.444 64.957 1.00 14.54 . 1 8402 209 . ATOM O OE2 GLU D 209 . 75.647 163.951 65.140 1.00 17.55 . 1 8403 210 . ATOM N N THR D 210 . 75.124 158.157 61.655 1.00 17.89 . 1 8404 210 . ATOM C CA THR D 210 . 74.423 156.896 61.355 1.00 14.61 . 1 8405 210 . ATOM C C THR D 210 . 75.383 155.765 60.995 1.00 13.67 . 1 8406 210 . ATOM O O THR D 210 . 75.267 154.659 61.508 1.00 13.42 . 1 8407 210 . ATOM C CB THR D 210 . 73.416 157.093 60.190 1.00 12.34 . 1 8408 210 . ATOM O OG1 THR D 210 . 72.304 157.855 60.659 1.00 11.39 . 1 8409 210 . ATOM C CG2 THR D 210 . 72.931 155.763 59.619 1.00 6.56 . 1 8410 211 . ATOM N N ILE D 211 . 76.326 156.053 60.104 1.00 13.35 . 1 8411 211 . ATOM C CA ILE D 211 . 77.301 155.070 59.676 1.00 10.98 . 1 8412 211 . ATOM C C ILE D 211 . 78.212 154.656 60.836 1.00 14.52 . 1 8413 211 . ATOM O O ILE D 211 . 78.489 153.469 61.047 1.00 16.92 . 1 8414 211 . ATOM C CB ILE D 211 . 78.123 155.610 58.495 1.00 11.14 . 1 8415 211 . ATOM C CG1 ILE D 211 . 77.189 155.837 57.307 1.00 8.63 . 1 8416 211 . ATOM C CG2 ILE D 211 . 79.273 154.638 58.124 1.00 4.94 . 1 8417 211 . ATOM C CD1 ILE D 211 . 77.875 156.427 56.103 1.00 8.41 . 1 8418 212 . ATOM N N ALA D 212 . 78.636 155.624 61.624 1.00 8.19 . 1 8419 212 . ATOM C CA ALA D 212 . 79.489 155.301 62.737 1.00 10.72 . 1 8420 212 . ATOM C C ALA D 212 . 78.722 154.468 63.763 1.00 13.66 . 1 8421 212 . ATOM O O ALA D 212 . 79.214 153.439 64.199 1.00 19.99 . 1 8422 212 . ATOM C CB ALA D 212 . 80.053 156.565 63.359 1.00 9.93 . 1 8423 213 . ATOM N N TYR D 213 . 77.503 154.880 64.100 1.00 15.35 . 1 8424 213 . ATOM C CA TYR D 213 . 76.661 154.162 65.060 1.00 19.20 . 1 8425 213 . ATOM C C TYR D 213 . 76.455 152.674 64.717 1.00 24.68 . 1 8426 213 . ATOM O O TYR D 213 . 76.698 151.795 65.549 1.00 25.15 . 1 8427 213 . ATOM C CB TYR D 213 . 75.311 154.849 65.142 1.00 13.41 . 1 8428 213 . ATOM C CG TYR D 213 . 74.345 154.193 66.080 1.00 16.53 . 1 8429 213 . ATOM C CD1 TYR D 213 . 74.320 154.525 67.422 1.00 12.81 . 1 8430 213 . ATOM C CD2 TYR D 213 . 73.418 153.268 65.614 1.00 19.04 . 1 8431 213 . ATOM C CE1 TYR D 213 . 73.393 153.960 68.277 1.00 17.98 . 1 8432 213 . ATOM C CE2 TYR D 213 . 72.486 152.688 66.456 1.00 16.01 . 1 8433 213 . ATOM C CZ TYR D 213 . 72.466 153.031 67.788 1.00 21.56 . 1 8434 213 . ATOM O OH TYR D 213 . 71.499 152.460 68.626 1.00 21.36 . 1 8435 214 . ATOM N N LEU D 214 . 75.992 152.402 63.499 1.00 22.67 . 1 8436 214 . ATOM C CA LEU D 214 . 75.756 151.033 63.060 1.00 26.95 . 1 8437 214 . ATOM C C LEU D 214 . 77.047 150.259 62.887 1.00 31.26 . 1 8438 214 . ATOM O O LEU D 214 . 77.140 149.115 63.323 1.00 33.82 . 1 8439 214 . ATOM C CB LEU D 214 . 74.969 151.011 61.751 1.00 24.37 . 1 8440 214 . ATOM C CG LEU D 214 . 73.545 151.551 61.856 1.00 24.63 . 1 8441 214 . ATOM C CD1 LEU D 214 . 72.910 151.659 60.496 1.00 20.85 . 1 8442 214 . ATOM C CD2 LEU D 214 . 72.721 150.650 62.761 1.00 20.67 . 1 8443 215 . ATOM N N LYS D 215 . 78.045 150.884 62.266 1.00 33.43 . 1 8444 215 . ATOM C CA LYS D 215 . 79.333 150.226 62.041 1.00 36.11 . 1 8445 215 . ATOM C C LYS D 215 . 79.980 149.739 63.352 1.00 37.31 . 1 8446 215 . ATOM O O LYS D 215 . 80.688 148.740 63.378 1.00 33.56 . 1 8447 215 . ATOM C CB LYS D 215 . 80.293 151.166 61.303 1.00 32.21 . 1 8448 215 . ATOM C CG LYS D 215 . 81.614 150.518 60.920 1.00 38.02 . 1 8449 215 . ATOM C CD LYS D 215 . 82.661 151.535 60.481 1.00 45.20 . 1 8450 215 . ATOM C CE LYS D 215 . 82.472 151.966 59.028 1.00 54.41 . 1 8451 215 . ATOM N NZ LYS D 215 . 83.016 150.965 58.056 1.00 56.30 . 1 8452 216 . ATOM N N GLU D 216 . 79.666 150.418 64.446 1.00 39.44 . 1 8453 216 . ATOM C CA GLU D 216 . 80.224 150.088 65.739 1.00 39.68 . 1 8454 216 . ATOM C C GLU D 216 . 79.507 148.953 66.429 1.00 36.69 . 1 8455 216 . ATOM O O GLU D 216 . 79.987 148.439 67.438 1.00 36.71 . 1 8456 216 . ATOM C CB GLU D 216 . 80.170 151.314 66.646 1.00 46.25 . 1 8457 216 . ATOM C CG GLU D 216 . 81.032 151.200 67.884 1.00 55.74 . 1 8458 216 . ATOM C CD GLU D 216 . 80.734 152.270 68.908 1.00 64.46 . 1 8459 216 . ATOM O OE1 GLU D 216 . 80.449 153.427 68.519 1.00 65.12 . 1 8460 216 . ATOM O OE2 GLU D 216 . 80.783 151.943 70.116 1.00 72.81 . 1 8461 217 . ATOM N N ARG D 217 . 78.366 148.538 65.901 1.00 33.22 . 1 8462 217 . ATOM C CA ARG D 217 . 77.647 147.485 66.594 1.00 28.96 . 1 8463 217 . ATOM C C ARG D 217 . 76.863 146.465 65.782 1.00 25.89 . 1 8464 217 . ATOM O O ARG D 217 . 76.039 145.728 66.341 1.00 29.66 . 1 8465 217 . ATOM C CB ARG D 217 . 76.752 148.120 67.652 1.00 30.95 . 1 8466 217 . ATOM C CG ARG D 217 . 75.600 148.932 67.107 1.00 32.73 . 1 8467 217 . ATOM C CD ARG D 217 . 75.177 149.956 68.133 1.00 38.20 . 1 8468 217 . ATOM N NE ARG D 217 . 76.223 150.964 68.298 1.00 41.94 . 1 8469 217 . ATOM C CZ ARG D 217 . 76.213 151.916 69.228 1.00 40.15 . 1 8470 217 . ATOM N NH1 ARG D 217 . 75.210 151.987 70.096 1.00 37.37 . 1 8471 217 . ATOM N NH2 ARG D 217 . 77.176 152.833 69.253 1.00 38.43 . 1 8472 218 . ATOM N N THR D 218 . 77.144 146.383 64.484 1.00 19.33 . 1 8473 218 . ATOM C CA THR D 218 . 76.444 145.424 63.623 1.00 16.70 . 1 8474 218 . ATOM C C THR D 218 . 77.440 144.678 62.727 1.00 11.39 . 1 8475 218 . ATOM O O THR D 218 . 78.587 145.099 62.586 1.00 9.05 . 1 8476 218 . ATOM C CB THR D 218 . 75.387 146.147 62.738 1.00 14.57 . 1 8477 218 . ATOM O OG1 THR D 218 . 76.037 147.132 61.929 1.00 21.65 . 1 8478 218 . ATOM C CG2 THR D 218 . 74.318 146.826 63.600 1.00 2.66 . 1 8479 219 . ATOM N N ASP D 219 . 77.023 143.555 62.152 1.00 11.43 . 1 8480 219 . ATOM C CA ASP D 219 . 77.900 142.801 61.258 1.00 12.12 . 1 8481 219 . ATOM C C ASP D 219 . 77.384 142.786 59.822 1.00 18.37 . 1 8482 219 . ATOM O O ASP D 219 . 77.896 142.059 58.968 1.00 25.80 . 1 8483 219 . ATOM C CB ASP D 219 . 78.128 141.380 61.770 1.00 10.86 . 1 8484 219 . ATOM C CG ASP D 219 . 76.856 140.575 61.874 1.00 18.86 . 1 8485 219 . ATOM O OD1 ASP D 219 . 75.744 141.148 61.918 1.00 22.64 . 1 8486 219 . ATOM O OD2 ASP D 219 . 76.985 139.343 61.905 1.00 15.37 . 1 8487 220 . ATOM N N GLY D 220 . 76.372 143.613 59.578 1.00 20.76 . 1 8488 220 . ATOM C CA GLY D 220 . 75.768 143.749 58.270 1.00 16.71 . 1 8489 220 . ATOM C C GLY D 220 . 74.701 144.811 58.384 1.00 15.75 . 1 8490 220 . ATOM O O GLY D 220 . 74.126 144.982 59.445 1.00 13.94 . 1 8491 221 . ATOM N N VAL D 221 . 74.486 145.578 57.326 1.00 15.77 . 1 8492 221 . ATOM C CA VAL D 221 . 73.448 146.609 57.346 1.00 12.19 . 1 8493 221 . ATOM C C VAL D 221 . 72.551 146.522 56.115 1.00 13.61 . 1 8494 221 . ATOM O O VAL D 221 . 73.025 146.455 54.971 1.00 16.45 . 1 8495 221 . ATOM C CB VAL D 221 . 74.021 148.049 57.458 1.00 13.30 . 1 8496 221 . ATOM C CG1 VAL D 221 . 72.880 149.072 57.426 1.00 9.04 . 1 8497 221 . ATOM C CG2 VAL D 221 . 74.815 148.215 58.754 1.00 12.84 . 1 8498 222 . ATOM N N HIS D 222 . 71.248 146.478 56.363 1.00 16.11 . 1 8499 222 . ATOM C CA HIS D 222 . 70.266 146.417 55.296 1.00 15.18 . 1 8500 222 . ATOM C C HIS D 222 . 69.694 147.816 55.077 1.00 15.95 . 1 8501 222 . ATOM O O HIS D 222 . 69.295 148.485 56.036 1.00 14.36 . 1 8502 222 . ATOM C CB HIS D 222 . 69.144 145.432 55.660 1.00 13.07 . 1 8503 222 . ATOM C CG HIS D 222 . 67.934 145.533 54.780 1.00 17.25 . 1 8504 222 . ATOM N ND1 HIS D 222 . 67.879 144.986 53.519 1.00 13.11 . 1 8505 222 . ATOM C CD2 HIS D 222 . 66.740 146.146 54.975 1.00 19.35 . 1 8506 222 . ATOM C CE1 HIS D 222 . 66.707 145.260 52.973 1.00 18.28 . 1 8507 222 . ATOM N NE2 HIS D 222 . 65.998 145.964 53.835 1.00 12.52 . 1 8508 223 . ATOM N N LEU D 223 . 69.711 148.275 53.824 1.00 18.44 . 1 8509 223 . ATOM C CA LEU D 223 . 69.133 149.574 53.466 1.00 16.39 . 1 8510 223 . ATOM C C LEU D 223 . 67.690 149.377 52.973 1.00 15.46 . 1 8511 223 . ATOM O O LEU D 223 . 67.447 148.686 51.975 1.00 14.56 . 1 8512 223 . ATOM C CB LEU D 223 . 69.946 150.266 52.371 1.00 14.39 . 1 8513 223 . ATOM C CG LEU D 223 . 69.355 151.611 51.920 1.00 12.96 . 1 8514 223 . ATOM C CD1 LEU D 223 . 69.372 152.635 53.073 1.00 1.66 . 1 8515 223 . ATOM C CD2 LEU D 223 . 70.112 152.117 50.680 1.00 10.39 . 1 8516 224 . ATOM N N SER D 224 . 66.735 149.934 53.716 1.00 13.47 . 1 8517 224 . ATOM C CA SER D 224 . 65.328 149.845 53.342 1.00 11.46 . 1 8518 224 . ATOM C C SER D 224 . 64.960 151.246 52.898 1.00 11.47 . 1 8519 224 . ATOM O O SER D 224 . 64.616 152.097 53.711 1.00 15.50 . 1 8520 224 . ATOM C CB SER D 224 . 64.467 149.385 54.525 1.00 9.81 . 1 8521 224 . ATOM O OG SER D 224 . 63.226 148.861 54.073 1.00 9.91 . 1 8522 225 . ATOM N N LEU D 225 . 65.127 151.505 51.607 1.00 13.66 . 1 8523 225 . ATOM C CA LEU D 225 . 64.845 152.815 51.084 1.00 12.19 . 1 8524 225 . ATOM C C LEU D 225 . 63.468 152.986 50.451 1.00 14.03 . 1 8525 225 . ATOM O O LEU D 225 . 63.185 152.450 49.378 1.00 12.64 . 1 8526 225 . ATOM C CB LEU D 225 . 65.956 153.264 50.124 1.00 13.33 . 1 8527 225 . ATOM C CG LEU D 225 . 65.904 154.779 49.799 1.00 14.11 . 1 8528 225 . ATOM C CD1 LEU D 225 . 67.298 155.312 49.565 1.00 10.05 . 1 8529 225 . ATOM C CD2 LEU D 225 . 64.954 155.115 48.635 1.00 6.73 . 1 8530 226 . ATOM N N ASP D 226 . 62.632 153.767 51.130 1.00 12.52 . 1 8531 226 . ATOM C CA ASP D 226 . 61.297 154.079 50.675 1.00 9.65 . 1 8532 226 . ATOM C C ASP D 226 . 61.405 155.380 49.892 1.00 17.34 . 1 8533 226 . ATOM O O ASP D 226 . 61.830 156.400 50.433 1.00 17.83 . 1 8534 226 . ATOM C CB ASP D 226 . 60.390 154.275 51.872 1.00 4.21 . 1 8535 226 . ATOM C CG ASP D 226 . 58.954 154.605 51.486 1.00 11.03 . 1 8536 226 . ATOM O OD1 ASP D 226 . 58.682 155.028 50.346 1.00 10.54 . 1 8537 226 . ATOM O OD2 ASP D 226 . 58.071 154.441 52.339 1.00 11.03 . 1 8538 227 . ATOM N N LEU D 227 . 61.001 155.349 48.623 1.00 15.79 . 1 8539 227 . ATOM C CA LEU D 227 . 61.066 156.548 47.799 1.00 15.17 . 1 8540 227 . ATOM C C LEU D 227 . 60.289 157.751 48.335 1.00 11.82 . 1 8541 227 . ATOM O O LEU D 227 . 60.651 158.877 48.020 1.00 16.79 . 1 8542 227 . ATOM C CB LEU D 227 . 60.686 156.250 46.340 1.00 11.42 . 1 8543 227 . ATOM C CG LEU D 227 . 61.812 155.830 45.375 1.00 13.14 . 1 8544 227 . ATOM C CD1 LEU D 227 . 62.917 156.896 45.337 1.00 4.75 . 1 8545 227 . ATOM C CD2 LEU D 227 . 62.387 154.486 45.772 1.00 8.67 . 1 8546 228 . ATOM N N ASP D 228 . 59.268 157.530 49.168 1.00 10.54 . 1 8547 228 . ATOM C CA ASP D 228 . 58.497 158.652 49.719 1.00 12.75 . 1 8548 228 . ATOM C C ASP D 228 . 59.282 159.479 50.755 1.00 15.19 . 1 8549 228 . ATOM O O ASP D 228 . 58.815 160.525 51.233 1.00 17.36 . 1 8550 228 . ATOM C CB ASP D 228 . 57.066 158.242 50.184 1.00 6.63 . 1 8551 228 . ATOM C CG ASP D 228 . 57.034 157.443 51.488 1.00 13.00 . 1 8552 228 . ATOM O OD1 ASP D 228 . 57.956 157.578 52.328 1.00 11.79 . 1 8553 228 . ATOM O OD2 ASP D 228 . 56.047 156.685 51.688 1.00 8.33 . 1 8554 229 . ATOM N N GLY D 229 . 60.492 159.006 51.056 1.00 12.68 . 1 8555 229 . ATOM C CA GLY D 229 . 61.389 159.697 51.968 1.00 9.52 . 1 8556 229 . ATOM C C GLY D 229 . 61.881 160.963 51.274 1.00 15.06 . 1 8557 229 . ATOM O O GLY D 229 . 62.389 161.879 51.921 1.00 12.56 . 1 8558 230 . ATOM N N LEU D 230 . 61.811 160.986 49.942 1.00 15.03 . 1 8559 230 . ATOM C CA LEU D 230 . 62.215 162.173 49.201 1.00 17.99 . 1 8560 230 . ATOM C C LEU D 230 . 60.970 163.018 49.106 1.00 20.23 . 1 8561 230 . ATOM O O LEU D 230 . 59.859 162.512 49.261 1.00 20.62 . 1 8562 230 . ATOM C CB LEU D 230 . 62.705 161.855 47.778 1.00 16.42 . 1 8563 230 . ATOM C CG LEU D 230 . 64.115 161.299 47.617 1.00 15.82 . 1 8564 230 . ATOM C CD1 LEU D 230 . 64.102 159.819 47.952 1.00 10.89 . 1 8565 230 . ATOM C CD2 LEU D 230 . 64.612 161.533 46.206 1.00 6.88 . 1 8566 231 . ATOM N N ASP D 231 . 61.162 164.304 48.846 1.00 19.35 . 1 8567 231 . ATOM C CA ASP D 231 . 60.060 165.231 48.703 1.00 15.81 . 1 8568 231 . ATOM C C ASP D 231 . 59.202 164.860 47.474 1.00 12.51 . 1 8569 231 . ATOM O O ASP D 231 . 59.726 164.447 46.437 1.00 12.17 . 1 8570 231 . ATOM C CB ASP D 231 . 60.618 166.649 48.549 1.00 17.56 . 1 8571 231 . ATOM C CG ASP D 231 . 59.536 167.698 48.608 1.00 16.45 . 1 8572 231 . ATOM O OD1 ASP D 231 . 59.101 168.006 49.733 1.00 14.32 . 1 8573 231 . ATOM O OD2 ASP D 231 . 59.086 168.175 47.538 1.00 11.51 . 1 8574 232 . ATOM N N PRO D 232 . 57.878 165.025 47.572 1.00 7.30 . 1 8575 232 . ATOM C CA PRO D 232 . 56.975 164.703 46.457 1.00 7.83 . 1 8576 232 . ATOM C C PRO D 232 . 57.328 165.426 45.142 1.00 11.87 . 1 8577 232 . ATOM O O PRO D 232 . 56.893 165.023 44.047 1.00 12.07 . 1 8578 232 . ATOM C CB PRO D 232 . 55.608 165.129 46.996 1.00 1.19 . 1 8579 232 . ATOM C CG PRO D 232 . 55.721 164.844 48.427 1.00 10.08 . 1 8580 232 . ATOM C CD PRO D 232 . 57.110 165.396 48.769 1.00 7.17 . 1 8581 233 . ATOM N N SER D 233 . 58.124 166.489 45.239 1.00 8.83 . 1 8582 233 . ATOM C CA SER D 233 . 58.520 167.220 44.040 1.00 8.04 . 1 8583 233 . ATOM C C SER D 233 . 59.623 166.452 43.330 1.00 12.75 . 1 8584 233 . ATOM O O SER D 233 . 59.745 166.504 42.113 1.00 21.50 . 1 8585 233 . ATOM C CB SER D 233 . 59.012 168.615 44.391 1.00 1.19 . 1 8586 233 . ATOM O OG SER D 233 . 60.237 168.556 45.100 1.00 11.46 . 1 8587 234 . ATOM N N ASP D 234 . 60.426 165.741 44.110 1.00 13.97 . 1 8588 234 . ATOM C CA ASP D 234 . 61.514 164.953 43.568 1.00 14.05 . 1 8589 234 . ATOM C C ASP D 234 . 61.043 163.550 43.229 1.00 12.67 . 1 8590 234 . ATOM O O ASP D 234 . 61.448 162.987 42.230 1.00 13.22 . 1 8591 234 . ATOM C CB ASP D 234 . 62.653 164.887 44.579 1.00 11.40 . 1 8592 234 . ATOM C CG ASP D 234 . 63.239 166.234 44.864 1.00 13.70 . 1 8593 234 . ATOM O OD1 ASP D 234 . 63.830 166.824 43.935 1.00 20.74 . 1 8594 234 . ATOM O OD2 ASP D 234 . 63.091 166.714 46.006 1.00 26.97 . 1 8595 235 . ATOM N N ALA D 235 . 60.175 163.004 44.067 1.00 8.03 . 1 8596 235 . ATOM C CA ALA D 235 . 59.664 161.667 43.885 1.00 8.65 . 1 8597 235 . ATOM C C ALA D 235 . 58.154 161.714 43.947 1.00 14.56 . 1 8598 235 . ATOM O O ALA D 235 . 57.557 161.311 44.953 1.00 16.61 . 1 8599 235 . ATOM C CB ALA D 235 . 60.196 160.761 44.978 1.00 10.18 . 1 8600 236 . ATOM N N PRO D 236 . 57.509 162.216 42.875 1.00 14.77 . 1 8601 236 . ATOM C CA PRO D 236 . 56.051 162.311 42.823 1.00 10.66 . 1 8602 236 . ATOM C C PRO D 236 . 55.288 160.977 42.823 1.00 14.86 . 1 8603 236 . ATOM O O PRO D 236 . 54.227 160.877 43.425 1.00 20.45 . 1 8604 236 . ATOM C CB PRO D 236 . 55.812 163.119 41.548 1.00 11.01 . 1 8605 236 . ATOM C CG PRO D 236 . 56.980 162.775 40.693 1.00 14.16 . 1 8606 236 . ATOM C CD PRO D 236 . 58.112 162.802 41.665 1.00 14.72 . 1 8607 237 . ATOM N N GLY D 237 . 55.851 159.940 42.212 1.00 17.30 . 1 8608 237 . ATOM C CA GLY D 237 . 55.164 158.657 42.143 1.00 12.11 . 1 8609 237 . ATOM C C GLY D 237 . 55.137 157.764 43.365 1.00 12.27 . 1 8610 237 . ATOM O O GLY D 237 . 55.668 156.657 43.329 1.00 16.31 . 1 8611 238 . ATOM N N VAL D 238 . 54.529 158.232 44.452 1.00 7.56 . 1 8612 238 . ATOM C CA VAL D 238 . 54.411 157.431 45.670 1.00 8.36 . 1 8613 238 . ATOM C C VAL D 238 . 52.961 157.501 46.125 1.00 13.60 . 1 8614 238 . ATOM O O VAL D 238 . 52.286 158.514 45.908 1.00 13.53 . 1 8615 238 . ATOM C CB VAL D 238 . 55.359 157.922 46.812 1.00 7.37 . 1 8616 238 . ATOM C CG1 VAL D 238 . 56.838 157.794 46.381 1.00 1.19 . 1 8617 238 . ATOM C CG2 VAL D 238 . 55.036 159.354 47.205 1.00 1.19 . 1 8618 239 . ATOM N N GLY D 239 . 52.491 156.436 46.772 1.00 16.35 . 1 8619 239 . ATOM C CA GLY D 239 . 51.107 156.369 47.220 1.00 8.06 . 1 8620 239 . ATOM C C GLY D 239 . 50.773 157.196 48.435 1.00 13.50 . 1 8621 239 . ATOM O O GLY D 239 . 49.628 157.651 48.564 1.00 12.69 . 1 8622 240 . ATOM N N THR D 240 . 51.728 157.318 49.365 1.00 15.55 . 1 8623 240 . ATOM C CA THR D 240 . 51.516 158.120 50.568 1.00 17.37 . 1 8624 240 . ATOM C C THR D 240 . 52.590 159.181 50.724 1.00 12.82 . 1 8625 240 . ATOM O O THR D 240 . 53.437 159.117 51.616 1.00 14.55 . 1 8626 240 . ATOM C CB THR D 240 . 51.369 157.275 51.878 1.00 18.34 . 1 8627 240 . ATOM O OG1 THR D 240 . 52.605 156.654 52.200 1.00 30.48 . 1 8628 240 . ATOM C CG2 THR D 240 . 50.317 156.173 51.698 1.00 30.24 . 1 8629 241 . ATOM N N PRO D 241 . 52.541 160.208 49.867 1.00 11.14 . 1 8630 241 . ATOM C CA PRO D 241 . 53.489 161.323 49.868 1.00 15.10 . 1 8631 241 . ATOM C C PRO D 241 . 53.297 162.248 51.076 1.00 13.96 . 1 8632 241 . ATOM O O PRO D 241 . 52.199 162.340 51.637 1.00 15.27 . 1 8633 241 . ATOM C CB PRO D 241 . 53.123 162.056 48.583 1.00 14.29 . 1 8634 241 . ATOM C CG PRO D 241 . 51.656 161.875 48.547 1.00 1.19 . 1 8635 241 . ATOM C CD PRO D 241 . 51.499 160.431 48.850 1.00 5.55 . 1 8636 242 . ATOM N N VAL D 242 . 54.366 162.940 51.448 1.00 7.41 . 1 8637 242 . ATOM C CA VAL D 242 . 54.355 163.859 52.578 1.00 10.38 . 1 8638 242 . ATOM C C VAL D 242 . 55.304 165.007 52.182 1.00 14.00 . 1 8639 242 . ATOM O O VAL D 242 . 56.444 164.781 51.796 1.00 20.88 . 1 8640 242 . ATOM C CB VAL D 242 . 54.869 163.159 53.896 1.00 5.80 . 1 8641 242 . ATOM C CG1 VAL D 242 . 54.708 164.064 55.073 1.00 1.42 . 1 8642 242 . ATOM C CG2 VAL D 242 . 54.142 161.860 54.159 1.00 7.22 . 1 8643 243 . ATOM N N ILE D 243 . 54.841 166.242 52.260 1.00 13.05 . 1 8644 243 . ATOM C CA ILE D 243 . 55.707 167.349 51.870 1.00 15.11 . 1 8645 243 . ATOM C C ILE D 243 . 56.842 167.651 52.829 1.00 12.89 . 1 8646 243 . ATOM O O ILE D 243 . 56.834 167.233 53.984 1.00 18.14 . 1 8647 243 . ATOM C CB ILE D 243 . 54.917 168.618 51.631 1.00 12.58 . 1 8648 243 . ATOM C CG1 ILE D 243 . 54.283 169.078 52.940 1.00 16.32 . 1 8649 243 . ATOM C CG2 ILE D 243 . 53.862 168.333 50.569 1.00 14.94 . 1 8650 243 . ATOM C CD1 ILE D 243 . 53.564 170.382 52.841 1.00 23.88 . 1 8651 244 . ATOM N N GLY D 244 . 57.805 168.414 52.336 1.00 8.74 . 1 8652 244 . ATOM C CA GLY D 244 . 58.962 168.762 53.125 1.00 6.32 . 1 8653 244 . ATOM C C GLY D 244 . 59.871 167.570 53.345 1.00 7.90 . 1 8654 244 . ATOM O O GLY D 244 . 60.242 167.271 54.480 1.00 15.49 . 1 8655 245 . ATOM N N GLY D 245 . 60.226 166.878 52.265 1.00 9.71 . 1 8656 245 . ATOM C CA GLY D 245 . 61.094 165.723 52.366 1.00 3.16 . 1 8657 245 . ATOM C C GLY D 245 . 62.504 165.988 51.896 1.00 6.19 . 1 8658 245 . ATOM O O GLY D 245 . 62.874 167.118 51.582 1.00 11.96 . 1 8659 246 . ATOM N N LEU D 246 . 63.288 164.921 51.848 1.00 5.78 . 1 8660 246 . ATOM C CA LEU D 246 . 64.676 164.963 51.430 1.00 6.31 . 1 8661 246 . ATOM C C LEU D 246 . 64.785 165.300 49.957 1.00 7.63 . 1 8662 246 . ATOM O O LEU D 246 . 63.905 164.982 49.172 1.00 9.04 . 1 8663 246 . ATOM C CB LEU D 246 . 65.338 163.609 51.713 1.00 9.78 . 1 8664 246 . ATOM C CG LEU D 246 . 65.338 163.187 53.194 1.00 14.05 . 1 8665 246 . ATOM C CD1 LEU D 246 . 65.717 161.740 53.372 1.00 5.11 . 1 8666 246 . ATOM C CD2 LEU D 246 . 66.272 164.086 53.993 1.00 13.92 . 1 8667 247 . ATOM N N THR D 247 . 65.880 165.941 49.578 1.00 10.43 . 1 8668 247 . ATOM C CA THR D 247 . 66.080 166.306 48.185 1.00 9.06 . 1 8669 247 . ATOM C C THR D 247 . 66.796 165.221 47.407 1.00 12.50 . 1 8670 247 . ATOM O O THR D 247 . 67.321 164.253 47.968 1.00 14.27 . 1 8671 247 . ATOM C CB THR D 247 . 66.910 167.596 48.042 1.00 8.28 . 1 8672 247 . ATOM O OG1 THR D 247 . 68.244 167.349 48.491 1.00 8.72 . 1 8673 247 . ATOM C CG2 THR D 247 . 66.302 168.720 48.870 1.00 1.19 . 1 8674 248 . ATOM N N TYR D 248 . 66.825 165.419 46.097 1.00 12.17 . 1 8675 248 . ATOM C CA TYR D 248 . 67.493 164.522 45.166 1.00 8.27 . 1 8676 248 . ATOM C C TYR D 248 . 68.977 164.463 45.530 1.00 11.58 . 1 8677 248 . ATOM O O TYR D 248 . 69.549 163.389 45.650 1.00 19.65 . 1 8678 248 . ATOM C CB TYR D 248 . 67.295 165.064 43.748 1.00 1.19 . 1 8679 248 . ATOM C CG TYR D 248 . 67.901 164.241 42.640 1.00 5.14 . 1 8680 248 . ATOM C CD1 TYR D 248 . 67.368 163.018 42.286 1.00 4.25 . 1 8681 248 . ATOM C CD2 TYR D 248 . 69.024 164.691 41.956 1.00 9.02 . 1 8682 248 . ATOM C CE1 TYR D 248 . 67.940 162.261 41.285 1.00 12.33 . 1 8683 248 . ATOM C CE2 TYR D 248 . 69.604 163.947 40.953 1.00 12.65 . 1 8684 248 . ATOM C CZ TYR D 248 . 69.057 162.729 40.625 1.00 13.88 . 1 8685 248 . ATOM O OH TYR D 248 . 69.649 161.960 39.664 1.00 15.88 . 1 8686 249 . ATOM N N ARG D 249 . 69.573 165.629 45.756 1.00 13.83 . 1 8687 249 . ATOM C CA ARG D 249 . 70.981 165.744 46.131 1.00 15.78 . 1 8688 249 . ATOM C C ARG D 249 . 71.328 165.130 47.492 1.00 13.52 . 1 8689 249 . ATOM O O ARG D 249 . 72.378 164.516 47.639 1.00 19.32 . 1 8690 249 . ATOM C CB ARG D 249 . 71.419 167.207 46.076 1.00 11.53 . 1 8691 249 . ATOM C CG ARG D 249 . 71.801 167.662 44.700 1.00 3.37 . 1 8692 249 . ATOM C CD ARG D 249 . 71.948 169.200 44.631 1.00 11.28 . 1 8693 249 . ATOM N NE ARG D 249 . 72.937 169.759 45.554 1.00 3.59 . 1 8694 249 . ATOM C CZ ARG D 249 . 73.326 171.036 45.574 1.00 10.96 . 1 8695 249 . ATOM N NH1 ARG D 249 . 72.834 171.911 44.702 1.00 1.19 . 1 8696 249 . ATOM N NH2 ARG D 249 . 74.156 171.461 46.524 1.00 7.13 . 1 8697 250 . ATOM N N GLU D 250 . 70.466 165.337 48.486 1.00 12.85 . 1 8698 250 . ATOM C CA GLU D 250 . 70.648 164.776 49.821 1.00 7.15 . 1 8699 250 . ATOM C C GLU D 250 . 70.617 163.269 49.724 1.00 8.42 . 1 8700 250 . ATOM O O GLU D 250 . 71.382 162.570 50.408 1.00 12.95 . 1 8701 250 . ATOM C CB GLU D 250 . 69.532 165.234 50.766 1.00 10.87 . 1 8702 250 . ATOM C CG GLU D 250 . 69.720 166.643 51.263 1.00 13.82 . 1 8703 250 . ATOM C CD GLU D 250 . 68.626 167.123 52.191 1.00 15.36 . 1 8704 250 . ATOM O OE1 GLU D 250 . 67.468 166.705 52.011 1.00 13.05 . 1 8705 250 . ATOM O OE2 GLU D 250 . 68.933 167.952 53.082 1.00 15.23 . 1 8706 251 . ATOM N N SER D 251 . 69.731 162.755 48.876 1.00 9.42 . 1 8707 251 . ATOM C CA SER D 251 . 69.637 161.307 48.695 1.00 13.14 . 1 8708 251 . ATOM C C SER D 251 . 70.874 160.747 47.990 1.00 13.57 . 1 8709 251 . ATOM O O SER D 251 . 71.330 159.652 48.295 1.00 14.35 . 1 8710 251 . ATOM C CB SER D 251 . 68.364 160.935 47.930 1.00 17.07 . 1 8711 251 . ATOM O OG SER D 251 . 67.198 161.214 48.687 1.00 16.81 . 1 8712 252 . ATOM N N HIS D 252 . 71.428 161.494 47.044 1.00 15.36 . 1 8713 252 . ATOM C CA HIS D 252 . 72.622 161.003 46.374 1.00 17.15 . 1 8714 252 . ATOM C C HIS D 252 . 73.788 161.003 47.336 1.00 16.17 . 1 8715 252 . ATOM O O HIS D 252 . 74.496 160.006 47.430 1.00 23.49 . 1 8716 252 . ATOM C CB HIS D 252 . 72.940 161.815 45.130 1.00 12.94 . 1 8717 252 . ATOM C CG HIS D 252 . 72.210 161.342 43.919 1.00 8.84 . 1 8718 252 . ATOM N ND1 HIS D 252 . 72.562 160.191 43.254 1.00 9.03 . 1 8719 252 . ATOM C CD2 HIS D 252 . 71.125 161.832 43.276 1.00 9.43 . 1 8720 252 . ATOM C CE1 HIS D 252 . 71.726 159.990 42.251 1.00 8.42 . 1 8721 252 . ATOM N NE2 HIS D 252 . 70.844 160.970 42.243 1.00 6.24 . 1 8722 253 . ATOM N N LEU D 253 . 73.938 162.087 48.097 1.00 10.89 . 1 8723 253 . ATOM C CA LEU D 253 . 75.011 162.192 49.072 1.00 10.92 . 1 8724 253 . ATOM C C LEU D 253 . 74.946 161.030 50.029 1.00 14.66 . 1 8725 253 . ATOM O O LEU D 253 . 75.959 160.377 50.270 1.00 15.97 . 1 8726 253 . ATOM C CB LEU D 253 . 74.927 163.493 49.856 1.00 15.36 . 1 8727 253 . ATOM C CG LEU D 253 . 76.006 163.627 50.949 1.00 16.08 . 1 8728 253 . ATOM C CD1 LEU D 253 . 77.388 163.844 50.322 1.00 19.82 . 1 8729 253 . ATOM C CD2 LEU D 253 . 75.653 164.768 51.913 1.00 12.04 . 1 8730 254 . ATOM N N ALA D 254 . 73.744 160.758 50.550 1.00 17.91 . 1 8731 254 . ATOM C CA ALA D 254 . 73.519 159.644 51.483 1.00 13.83 . 1 8732 254 . ATOM C C ALA D 254 . 73.982 158.334 50.856 1.00 11.68 . 1 8733 254 . ATOM O O ALA D 254 . 74.742 157.597 51.467 1.00 16.17 . 1 8734 254 . ATOM C CB ALA D 254 . 72.045 159.557 51.873 1.00 10.92 . 1 8735 255 . ATOM N N MET D 255 . 73.549 158.062 49.627 1.00 10.99 . 1 8736 255 . ATOM C CA MET D 255 . 73.955 156.842 48.933 1.00 15.09 . 1 8737 255 . ATOM C C MET D 255 . 75.461 156.821 48.672 1.00 16.81 . 1 8738 255 . ATOM O O MET D 255 . 76.086 155.763 48.737 1.00 17.48 . 1 8739 255 . ATOM C CB MET D 255 . 73.224 156.671 47.601 1.00 11.39 . 1 8740 255 . ATOM C CG MET D 255 . 71.736 156.496 47.715 1.00 14.34 . 1 8741 255 . ATOM S SD MET D 255 . 71.234 155.167 48.799 1.00 15.21 . 1 8742 255 . ATOM C CE MET D 255 . 70.780 156.119 50.343 1.00 3.60 . 1 8743 256 . ATOM N N GLU D 256 . 76.035 157.988 48.386 1.00 16.10 . 1 8744 256 . ATOM C CA GLU D 256 . 77.467 158.098 48.123 1.00 14.59 . 1 8745 256 . ATOM C C GLU D 256 . 78.292 157.863 49.377 1.00 18.28 . 1 8746 256 . ATOM O O GLU D 256 . 79.375 157.287 49.314 1.00 27.55 . 1 8747 256 . ATOM C CB GLU D 256 . 77.801 159.465 47.546 1.00 10.78 . 1 8748 256 . ATOM C CG GLU D 256 . 77.276 159.668 46.138 1.00 11.27 . 1 8749 256 . ATOM C CD GLU D 256 . 77.448 161.097 45.620 1.00 16.54 . 1 8750 256 . ATOM O OE1 GLU D 256 . 77.360 162.064 46.409 1.00 12.63 . 1 8751 256 . ATOM O OE2 GLU D 256 . 77.680 161.251 44.403 1.00 27.16 . 1 8752 257 . ATOM N N MET D 257 . 77.777 158.299 50.520 1.00 17.14 . 1 8753 257 . ATOM C CA MET D 257 . 78.483 158.123 51.780 1.00 17.34 . 1 8754 257 . ATOM C C MET D 257 . 78.391 156.700 52.284 1.00 14.29 . 1 8755 257 . ATOM O O MET D 257 . 79.278 156.234 52.981 1.00 23.50 . 1 8756 257 . ATOM C CB MET D 257 . 77.974 159.112 52.829 1.00 13.15 . 1 8757 257 . ATOM C CG MET D 257 . 78.420 160.530 52.561 1.00 11.86 . 1 8758 257 . ATOM S SD MET D 257 . 77.696 161.618 53.721 1.00 15.21 . 1 8759 257 . ATOM C CE MET D 257 . 78.964 161.553 54.992 1.00 9.63 . 1 8760 258 . ATOM N N LEU D 258 . 77.327 156.009 51.905 1.00 12.83 . 1 8761 258 . ATOM C CA LEU D 258 . 77.131 154.626 52.306 1.00 14.92 . 1 8762 258 . ATOM C C LEU D 258 . 78.080 153.733 51.512 1.00 14.91 . 1 8763 258 . ATOM O O LEU D 258 . 78.698 152.824 52.073 1.00 14.61 . 1 8764 258 . ATOM C CB LEU D 258 . 75.673 154.181 52.074 1.00 11.69 . 1 8765 258 . ATOM C CG LEU D 258 . 74.620 154.716 53.055 1.00 15.06 . 1 8766 258 . ATOM C CD1 LEU D 258 . 73.222 154.214 52.698 1.00 8.50 . 1 8767 258 . ATOM C CD2 LEU D 258 . 74.992 154.321 54.485 1.00 15.35 . 1 8768 259 . ATOM N N ALA D 259 . 78.190 154.009 50.211 1.00 10.55 . 1 8769 259 . ATOM C CA ALA D 259 . 79.041 153.249 49.300 1.00 1.19 . 1 8770 259 . ATOM C C ALA D 259 . 80.464 153.310 49.824 1.00 8.74 . 1 8771 259 . ATOM O O ALA D 259 . 81.179 152.306 49.915 1.00 17.57 . 1 8772 259 . ATOM C CB ALA D 259 . 78.980 153.835 47.924 1.00 1.19 . 1 8773 260 . ATOM N N GLU D 260 . 80.851 154.514 50.203 1.00 13.44 . 1 8774 260 . ATOM C CA GLU D 260 . 82.163 154.802 50.736 1.00 5.13 . 1 8775 260 . ATOM C C GLU D 260 . 82.390 154.022 52.013 1.00 5.75 . 1 8776 260 . ATOM O O GLU D 260 . 83.438 153.423 52.197 1.00 12.35 . 1 8777 260 . ATOM C CB GLU D 260 . 82.212 156.287 51.009 1.00 4.57 . 1 8778 260 . ATOM C CG GLU D 260 . 83.458 156.773 51.626 1.00 18.01 . 1 8779 260 . ATOM C CD GLU D 260 . 83.332 158.233 52.001 1.00 26.79 . 1 8780 260 . ATOM O OE1 GLU D 260 . 82.471 158.559 52.846 1.00 26.06 . 1 8781 260 . ATOM O OE2 GLU D 260 . 84.076 159.050 51.431 1.00 36.24 . 1 8782 261 . ATOM N N ALA D 261 . 81.374 153.987 52.869 1.00 9.09 . 1 8783 261 . ATOM C CA ALA D 261 . 81.460 153.308 54.145 1.00 11.37 . 1 8784 261 . ATOM C C ALA D 261 . 81.564 151.816 54.014 1.00 14.38 . 1 8785 261 . ATOM O O ALA D 261 . 82.060 151.154 54.916 1.00 23.90 . 1 8786 261 . ATOM C CB ALA D 261 . 80.286 153.675 55.005 1.00 10.75 . 1 8787 262 . ATOM N N GLN D 262 . 81.079 151.287 52.897 1.00 19.32 . 1 8788 262 . ATOM C CA GLN D 262 . 81.102 149.852 52.626 1.00 15.12 . 1 8789 262 . ATOM C C GLN D 262 . 80.447 149.062 53.738 1.00 14.59 . 1 8790 262 . ATOM O O GLN D 262 . 81.008 148.081 54.211 1.00 19.38 . 1 8791 262 . ATOM C CB GLN D 262 . 82.536 149.361 52.403 1.00 11.60 . 1 8792 262 . ATOM C CG GLN D 262 . 83.161 149.906 51.136 1.00 20.00 . 1 8793 262 . ATOM C CD GLN D 262 . 84.549 149.377 50.903 1.00 29.65 . 1 8794 262 . ATOM O OE1 GLN D 262 . 85.536 149.970 51.339 1.00 36.14 . 1 8795 262 . ATOM N NE2 GLN D 262 . 84.640 148.243 50.216 1.00 40.36 . 1 8796 263 . ATOM N N ILE D 263 . 79.269 149.506 54.172 1.00 16.83 . 1 8797 263 . ATOM C CA ILE D 263 . 78.536 148.804 55.231 1.00 20.03 . 1 8798 263 . ATOM C C ILE D 263 . 77.224 148.130 54.787 1.00 18.31 . 1 8799 263 . ATOM O O ILE D 263 . 76.741 147.217 55.455 1.00 20.33 . 1 8800 263 . ATOM C CB ILE D 263 . 78.236 149.719 56.453 1.00 18.81 . 1 8801 263 . ATOM C CG1 ILE D 263 . 77.372 150.899 56.048 1.00 19.51 . 1 8802 263 . ATOM C CG2 ILE D 263 . 79.519 150.188 57.083 1.00 21.39 . 1 8803 263 . ATOM C CD1 ILE D 263 . 76.965 151.742 57.209 1.00 23.89 . 1 8804 264 . ATOM N N ILE D 264 . 76.674 148.557 53.655 1.00 18.02 . 1 8805 264 . ATOM C CA ILE D 264 . 75.413 148.003 53.152 1.00 17.69 . 1 8806 264 . ATOM C C ILE D 264 . 75.537 146.592 52.558 1.00 16.92 . 1 8807 264 . ATOM O O ILE D 264 . 76.193 146.377 51.529 1.00 9.06 . 1 8808 264 . ATOM C CB ILE D 264 . 74.771 148.961 52.133 1.00 16.74 . 1 8809 264 . ATOM C CG1 ILE D 264 . 74.555 150.327 52.786 1.00 11.06 . 1 8810 264 . ATOM C CG2 ILE D 264 . 73.470 148.376 51.590 1.00 18.29 . 1 8811 264 . ATOM C CD1 ILE D 264 . 73.828 150.304 54.124 1.00 1.19 . 1 8812 265 . ATOM N N THR D 265 . 74.907 145.630 53.225 1.00 15.07 . 1 8813 265 . ATOM C CA THR D 265 . 74.966 144.243 52.793 1.00 16.09 . 1 8814 265 . ATOM C C THR D 265 . 73.743 143.730 52.058 1.00 15.20 . 1 8815 265 . ATOM O O THR D 265 . 73.757 142.654 51.487 1.00 19.67 . 1 8816 265 . ATOM C CB THR D 265 . 75.348 143.327 53.966 1.00 18.79 . 1 8817 265 . ATOM O OG1 THR D 265 . 74.482 143.562 55.076 1.00 22.67 . 1 8818 265 . ATOM C CG2 THR D 265 . 76.759 143.623 54.405 1.00 6.46 . 1 8819 266 . ATOM N N SER D 266 . 72.691 144.525 52.052 1.00 18.57 . 1 8820 266 . ATOM C CA SER D 266 . 71.462 144.183 51.350 1.00 17.56 . 1 8821 266 . ATOM C C SER D 266 . 70.637 145.457 51.201 1.00 17.04 . 1 8822 266 . ATOM O O SER D 266 . 70.847 146.422 51.936 1.00 16.88 . 1 8823 266 . ATOM C CB SER D 266 . 70.664 143.108 52.109 1.00 14.42 . 1 8824 266 . ATOM O OG SER D 266 . 70.160 143.589 53.328 1.00 1.19 . 1 8825 267 . ATOM N N ALA D 267 . 69.731 145.482 50.228 1.00 17.11 . 1 8826 267 . ATOM C CA ALA D 267 . 68.901 146.664 50.037 1.00 14.36 . 1 8827 267 . ATOM C C ALA D 267 . 67.635 146.420 49.259 1.00 11.58 . 1 8828 267 . ATOM O O ALA D 267 . 67.508 145.449 48.536 1.00 8.80 . 1 8829 267 . ATOM C CB ALA D 267 . 69.692 147.781 49.390 1.00 12.06 . 1 8830 268 . ATOM N N GLU D 268 . 66.698 147.340 49.424 1.00 17.04 . 1 8831 268 . ATOM C CA GLU D 268 . 65.429 147.288 48.740 1.00 15.36 . 1 8832 268 . ATOM C C GLU D 268 . 64.950 148.713 48.532 1.00 18.40 . 1 8833 268 . ATOM O O GLU D 268 . 65.179 149.587 49.382 1.00 11.56 . 1 8834 268 . ATOM C CB GLU D 268 . 64.409 146.490 49.553 1.00 14.62 . 1 8835 268 . ATOM C CG GLU D 268 . 63.997 147.120 50.862 1.00 8.44 . 1 8836 268 . ATOM C CD GLU D 268 . 63.294 146.135 51.765 1.00 14.79 . 1 8837 268 . ATOM O OE1 GLU D 268 . 62.668 145.181 51.251 1.00 2.20 . 1 8838 268 . ATOM O OE2 GLU D 268 . 63.376 146.310 52.999 1.00 19.47 . 1 8839 269 . ATOM N N PHE D 269 . 64.378 148.944 47.350 1.00 17.08 . 1 8840 269 . ATOM C CA PHE D 269 . 63.824 150.242 46.970 1.00 15.29 . 1 8841 269 . ATOM C C PHE D 269 . 62.334 150.026 46.783 1.00 13.10 . 1 8842 269 . ATOM O O PHE D 269 . 61.914 149.340 45.862 1.00 15.35 . 1 8843 269 . ATOM C CB PHE D 269 . 64.503 150.784 45.699 1.00 10.22 . 1 8844 269 . ATOM C CG PHE D 269 . 65.909 151.244 45.940 1.00 12.59 . 1 8845 269 . ATOM C CD1 PHE D 269 . 66.918 150.317 46.229 1.00 7.10 . 1 8846 269 . ATOM C CD2 PHE D 269 . 66.204 152.608 46.006 1.00 5.06 . 1 8847 269 . ATOM C CE1 PHE D 269 . 68.200 150.749 46.595 1.00 6.16 . 1 8848 269 . ATOM C CE2 PHE D 269 . 67.482 153.051 46.368 1.00 7.44 . 1 8849 269 . ATOM C CZ PHE D 269 . 68.484 152.117 46.666 1.00 9.69 . 1 8850 270 . ATOM N N VAL D 270 . 61.542 150.608 47.677 1.00 11.58 . 1 8851 270 . ATOM C CA VAL D 270 . 60.097 150.438 47.657 1.00 12.84 . 1 8852 270 . ATOM C C VAL D 270 . 59.246 151.677 47.391 1.00 13.22 . 1 8853 270 . ATOM O O VAL D 270 . 59.759 152.785 47.294 1.00 10.84 . 1 8854 270 . ATOM C CB VAL D 270 . 59.625 149.809 48.985 1.00 4.26 . 1 8855 270 . ATOM C CG1 VAL D 270 . 60.372 148.553 49.228 1.00 6.48 . 1 8856 270 . ATOM C CG2 VAL D 270 . 59.825 150.758 50.122 1.00 1.19 . 1 8857 271 . ATOM N N GLU D 271 . 57.938 151.428 47.267 1.00 12.07 . 1 8858 271 . ATOM C CA GLU D 271 . 56.893 152.423 47.057 1.00 10.79 . 1 8859 271 . ATOM C C GLU D 271 . 56.852 153.178 45.734 1.00 14.10 . 1 8860 271 . ATOM O O GLU D 271 . 56.164 154.200 45.624 1.00 12.04 . 1 8861 271 . ATOM C CB GLU D 271 . 56.847 153.397 48.236 1.00 5.50 . 1 8862 271 . ATOM C CG GLU D 271 . 56.496 152.728 49.563 1.00 5.83 . 1 8863 271 . ATOM C CD GLU D 271 . 54.988 152.457 49.748 1.00 10.49 . 1 8864 271 . ATOM O OE1 GLU D 271 . 54.152 153.185 49.157 1.00 8.01 . 1 8865 271 . ATOM O OE2 GLU D 271 . 54.640 151.531 50.518 1.00 1.19 . 1 8866 272 . ATOM N N VAL D 272 . 57.595 152.695 44.737 1.00 12.28 . 1 8867 272 . ATOM C CA VAL D 272 . 57.574 153.330 43.416 1.00 11.66 . 1 8868 272 . ATOM C C VAL D 272 . 56.246 152.966 42.717 1.00 14.57 . 1 8869 272 . ATOM O O VAL D 272 . 55.951 151.776 42.493 1.00 16.76 . 1 8870 272 . ATOM C CB VAL D 272 . 58.744 152.858 42.541 1.00 11.52 . 1 8871 272 . ATOM C CG1 VAL D 272 . 58.630 153.493 41.163 1.00 3.16 . 1 8872 272 . ATOM C CG2 VAL D 272 . 60.100 153.198 43.206 1.00 4.73 . 1 8873 273 . ATOM N N ASN D 273 . 55.426 153.975 42.417 1.00 15.02 . 1 8874 273 . ATOM C CA ASN D 273 . 54.129 153.753 41.766 1.00 15.63 . 1 8875 273 . ATOM C C ASN D 273 . 54.068 154.588 40.485 1.00 15.05 . 1 8876 273 . ATOM O O ASN D 273 . 53.854 155.796 40.544 1.00 13.04 . 1 8877 273 . ATOM C CB ASN D 273 . 52.989 154.123 42.725 1.00 16.38 . 1 8878 273 . ATOM C CG ASN D 273 . 51.621 153.811 42.163 1.00 21.56 . 1 8879 273 . ATOM O OD1 ASN D 273 . 51.457 153.639 40.954 1.00 29.34 . 1 8880 273 . ATOM N ND2 ASN D 273 . 50.622 153.768 43.031 1.00 19.62 . 1 8881 274 . ATOM N N PRO D 274 . 54.222 153.936 39.311 1.00 15.84 . 1 8882 274 . ATOM C CA PRO D 274 . 54.204 154.562 37.977 1.00 15.43 . 1 8883 274 . ATOM C C PRO D 274 . 52.861 155.205 37.631 1.00 16.09 . 1 8884 274 . ATOM O O PRO D 274 . 52.774 156.155 36.847 1.00 19.38 . 1 8885 274 . ATOM C CB PRO D 274 . 54.488 153.386 37.039 1.00 10.67 . 1 8886 274 . ATOM C CG PRO D 274 . 55.125 152.355 37.932 1.00 12.36 . 1 8887 274 . ATOM C CD PRO D 274 . 54.352 152.475 39.184 1.00 7.64 . 1 8888 275 . ATOM N N ILE D 275 . 51.808 154.691 38.232 1.00 11.79 . 1 8889 275 . ATOM C CA ILE D 275 . 50.501 155.207 37.960 1.00 12.78 . 1 8890 275 . ATOM C C ILE D 275 . 50.217 156.535 38.674 1.00 11.83 . 1 8891 275 . ATOM O O ILE D 275 . 49.245 157.213 38.355 1.00 9.57 . 1 8892 275 . ATOM C CB ILE D 275 . 49.487 154.094 38.230 1.00 17.03 . 1 8893 275 . ATOM C CG1 ILE D 275 . 49.567 153.128 37.069 1.00 19.48 . 1 8894 275 . ATOM C CG2 ILE D 275 . 48.074 154.609 38.408 1.00 15.55 . 1 8895 275 . ATOM C CD1 ILE D 275 . 48.787 151.930 37.293 1.00 34.13 . 1 8896 276 . ATOM N N LEU D 276 . 51.091 156.931 39.597 1.00 7.81 . 1 8897 276 . ATOM C CA LEU D 276 . 50.926 158.197 40.315 1.00 12.74 . 1 8898 276 . ATOM C C LEU D 276 . 52.108 159.121 40.065 1.00 15.12 . 1 8899 276 . ATOM O O LEU D 276 . 52.225 160.171 40.672 1.00 21.89 . 1 8900 276 . ATOM C CB LEU D 276 . 50.821 157.945 41.820 1.00 9.91 . 1 8901 276 . ATOM C CG LEU D 276 . 49.630 157.152 42.367 1.00 6.72 . 1 8902 276 . ATOM C CD1 LEU D 276 . 49.802 156.958 43.829 1.00 1.19 . 1 8903 276 . ATOM C CD2 LEU D 276 . 48.343 157.874 42.112 1.00 5.44 . 1 8904 277 . ATOM N N ASP D 277 . 52.927 158.757 39.090 1.00 14.95 . 1 8905 277 . ATOM C CA ASP D 277 . 54.157 159.470 38.748 1.00 13.54 . 1 8906 277 . ATOM C C ASP D 277 . 54.064 160.380 37.523 1.00 13.38 . 1 8907 277 . ATOM O O ASP D 277 . 53.037 160.413 36.843 1.00 14.02 . 1 8908 277 . ATOM C CB ASP D 277 . 55.217 158.404 38.496 1.00 9.14 . 1 8909 277 . ATOM C CG ASP D 277 . 56.623 158.892 38.692 1.00 11.49 . 1 8910 277 . ATOM O OD1 ASP D 277 . 56.844 160.024 39.182 1.00 14.52 . 1 8911 277 . ATOM O OD2 ASP D 277 . 57.521 158.087 38.362 1.00 13.28 . 1 8912 278 . ATOM N N GLU D 278 . 55.139 161.135 37.269 1.00 9.58 . 1 8913 278 . ATOM C CA GLU D 278 . 55.229 162.035 36.104 1.00 11.49 . 1 8914 278 . ATOM C C GLU D 278 . 56.323 161.507 35.186 1.00 11.51 . 1 8915 278 . ATOM O O GLU D 278 . 57.500 161.787 35.391 1.00 13.60 . 1 8916 278 . ATOM C CB GLU D 278 . 55.619 163.450 36.517 1.00 15.39 . 1 8917 278 . ATOM C CG GLU D 278 . 54.733 164.105 37.543 1.00 26.87 . 1 8918 278 . ATOM C CD GLU D 278 . 55.368 165.353 38.180 1.00 35.81 . 1 8919 278 . ATOM O OE1 GLU D 278 . 56.619 165.515 38.088 1.00 44.63 . 1 8920 278 . ATOM O OE2 GLU D 278 . 54.612 166.166 38.788 1.00 31.59 . 1 8921 279 . ATOM N N ARG D 279 . 55.936 160.680 34.229 1.00 10.62 . 1 8922 279 . ATOM C CA ARG D 279 . 56.866 160.100 33.280 1.00 8.68 . 1 8923 279 . ATOM C C ARG D 279 . 58.020 159.262 33.850 1.00 10.29 . 1 8924 279 . ATOM O O ARG D 279 . 59.183 159.399 33.445 1.00 6.37 . 1 8925 279 . ATOM C CB ARG D 279 . 57.402 161.189 32.370 1.00 15.14 . 1 8926 279 . ATOM C CG ARG D 279 . 56.341 161.827 31.559 1.00 24.49 . 1 8927 279 . ATOM C CD ARG D 279 . 56.854 163.048 30.855 1.00 29.85 . 1 8928 279 . ATOM N NE ARG D 279 . 55.820 163.547 29.947 1.00 48.58 . 1 8929 279 . ATOM C CZ ARG D 279 . 54.757 164.257 30.327 1.00 50.07 . 1 8930 279 . ATOM N NH1 ARG D 279 . 54.588 164.565 31.614 1.00 50.38 . 1 8931 279 . ATOM N NH2 ARG D 279 . 53.858 164.642 29.422 1.00 50.14 . 1 8932 280 . ATOM N N ASN D 280 . 57.693 158.365 34.775 1.00 18.83 . 1 8933 280 . ATOM C CA ASN D 280 . 58.680 157.459 35.383 1.00 14.43 . 1 8934 280 . ATOM C C ASN D 280 . 59.809 158.158 36.164 1.00 18.09 . 1 8935 280 . ATOM O O ASN D 280 . 60.843 157.564 36.462 1.00 11.01 . 1 8936 280 . ATOM C CB ASN D 280 . 59.256 156.568 34.307 1.00 7.38 . 1 8937 280 . ATOM C CG ASN D 280 . 59.584 155.212 34.809 1.00 10.00 . 1 8938 280 . ATOM O OD1 ASN D 280 . 60.600 154.630 34.412 1.00 7.81 . 1 8939 280 . ATOM N ND2 ASN D 280 . 58.718 154.669 35.675 1.00 12.18 . 1 8940 281 . ATOM N N LYS D 281 . 59.557 159.406 36.545 1.00 18.65 . 1 8941 281 . ATOM C CA LYS D 281 . 60.501 160.207 37.297 1.00 16.42 . 1 8942 281 . ATOM C C LYS D 281 . 61.007 159.528 38.571 1.00 20.56 . 1 8943 281 . ATOM O O LYS D 281 . 62.208 159.535 38.848 1.00 16.51 . 1 8944 281 . ATOM C CB LYS D 281 . 59.840 161.517 37.675 1.00 17.18 . 1 8945 281 . ATOM C CG LYS D 281 . 60.756 162.440 38.424 1.00 15.97 . 1 8946 281 . ATOM C CD LYS D 281 . 60.117 163.799 38.638 1.00 14.37 . 1 8947 281 . ATOM C CE LYS D 281 . 61.081 164.706 39.354 1.00 8.95 . 1 8948 281 . ATOM N NZ LYS D 281 . 60.593 166.083 39.365 1.00 11.65 . 1 8949 282 . ATOM N N THR D 282 . 60.073 158.991 39.359 1.00 20.11 . 1 8950 282 . ATOM C CA THR D 282 . 60.376 158.298 40.611 1.00 16.79 . 1 8951 282 . ATOM C C THR D 282 . 61.190 157.000 40.431 1.00 20.01 . 1 8952 282 . ATOM O O THR D 282 . 62.125 156.757 41.199 1.00 20.64 . 1 8953 282 . ATOM C CB THR D 282 . 59.082 158.034 41.417 1.00 12.14 . 1 8954 282 . ATOM O OG1 THR D 282 . 58.316 159.245 41.478 1.00 9.58 . 1 8955 282 . ATOM C CG2 THR D 282 . 59.401 157.619 42.829 1.00 5.03 . 1 8956 283 . ATOM N N ALA D 283 . 60.862 156.181 39.427 1.00 17.35 . 1 8957 283 . ATOM C CA ALA D 283 . 61.627 154.945 39.194 1.00 12.10 . 1 8958 283 . ATOM C C ALA D 283 . 63.038 155.358 38.781 1.00 15.11 . 1 8959 283 . ATOM O O ALA D 283 . 64.029 154.722 39.152 1.00 14.55 . 1 8960 283 . ATOM C CB ALA D 283 . 60.987 154.098 38.102 1.00 4.15 . 1 8961 284 . ATOM N N SER D 284 . 63.112 156.475 38.064 1.00 9.53 . 1 8962 284 . ATOM C CA SER D 284 . 64.373 157.013 37.597 1.00 8.46 . 1 8963 284 . ATOM C C SER D 284 . 65.267 157.459 38.745 1.00 7.99 . 1 8964 284 . ATOM O O SER D 284 . 66.477 157.242 38.721 1.00 9.00 . 1 8965 284 . ATOM C CB SER D 284 . 64.117 158.174 36.646 1.00 10.05 . 1 8966 284 . ATOM O OG SER D 284 . 63.447 157.723 35.484 1.00 20.16 . 1 8967 285 . ATOM N N VAL D 285 . 64.672 158.086 39.748 1.00 6.95 . 1 8968 285 . ATOM C CA VAL D 285 . 65.438 158.538 40.898 1.00 10.41 . 1 8969 285 . ATOM C C VAL D 285 . 65.969 157.305 41.623 1.00 10.37 . 1 8970 285 . ATOM O O VAL D 285 . 67.134 157.243 41.994 1.00 11.56 . 1 8971 285 . ATOM C CB VAL D 285 . 64.574 159.366 41.877 1.00 10.59 . 1 8972 285 . ATOM C CG1 VAL D 285 . 65.408 159.845 43.041 1.00 9.06 . 1 8973 285 . ATOM C CG2 VAL D 285 . 63.994 160.550 41.167 1.00 18.90 . 1 8974 286 . ATOM N N ALA D 286 . 65.104 156.320 41.801 1.00 9.34 . 1 8975 286 . ATOM C CA ALA D 286 . 65.477 155.096 42.476 1.00 10.06 . 1 8976 286 . ATOM C C ALA D 286 . 66.717 154.475 41.837 1.00 14.63 . 1 8977 286 . ATOM O O ALA D 286 . 67.693 154.150 42.525 1.00 13.13 . 1 8978 286 . ATOM C CB ALA D 286 . 64.329 154.128 42.426 1.00 2.50 . 1 8979 287 . ATOM N N VAL D 287 . 66.674 154.340 40.512 1.00 15.96 . 1 8980 287 . ATOM C CA VAL D 287 . 67.759 153.747 39.758 1.00 9.96 . 1 8981 287 . ATOM C C VAL D 287 . 69.049 154.513 39.896 1.00 10.58 . 1 8982 287 . ATOM O O VAL D 287 . 70.114 153.902 40.027 1.00 14.56 . 1 8983 287 . ATOM C CB VAL D 287 . 67.376 153.585 38.289 1.00 12.22 . 1 8984 287 . ATOM C CG1 VAL D 287 . 68.601 153.145 37.449 1.00 10.37 . 1 8985 287 . ATOM C CG2 VAL D 287 . 66.256 152.555 38.192 1.00 9.18 . 1 8986 288 . ATOM N N ALA D 288 . 68.959 155.841 39.874 1.00 9.99 . 1 8987 288 . ATOM C CA ALA D 288 . 70.141 156.683 40.021 1.00 8.87 . 1 8988 288 . ATOM C C ALA D 288 . 70.727 156.492 41.403 1.00 15.11 . 1 8989 288 . ATOM O O ALA D 288 . 71.948 156.358 41.567 1.00 19.13 . 1 8990 288 . ATOM C CB ALA D 288 . 69.792 158.120 39.821 1.00 1.19 . 1 8991 289 . ATOM N N LEU D 289 . 69.835 156.468 42.393 1.00 18.65 . 1 8992 289 . ATOM C CA LEU D 289 . 70.209 156.293 43.788 1.00 14.03 . 1 8993 289 . ATOM C C LEU D 289 . 70.869 154.944 43.957 1.00 10.63 . 1 8994 289 . ATOM O O LEU D 289 . 71.845 154.817 44.687 1.00 15.11 . 1 8995 289 . ATOM C CB LEU D 289 . 68.992 156.447 44.704 1.00 14.60 . 1 8996 289 . ATOM C CG LEU D 289 . 68.396 157.861 44.832 1.00 13.97 . 1 8997 289 . ATOM C CD1 LEU D 289 . 67.250 157.847 45.863 1.00 10.77 . 1 8998 289 . ATOM C CD2 LEU D 289 . 69.479 158.879 45.218 1.00 7.66 . 1 8999 290 . ATOM N N MET D 290 . 70.360 153.939 43.262 1.00 8.82 . 1 9000 290 . ATOM C CA MET D 290 . 70.978 152.625 43.326 1.00 14.56 . 1 9001 290 . ATOM C C MET D 290 . 72.405 152.692 42.744 1.00 14.30 . 1 9002 290 . ATOM O O MET D 290 . 73.314 152.080 43.296 1.00 11.43 . 1 9003 290 . ATOM C CB MET D 290 . 70.153 151.588 42.560 1.00 16.24 . 1 9004 290 . ATOM C CG MET D 290 . 68.894 151.163 43.271 1.00 18.00 . 1 9005 290 . ATOM S SD MET D 290 . 67.935 149.947 42.350 1.00 18.48 . 1 9006 290 . ATOM C CE MET D 290 . 66.410 150.770 42.103 1.00 19.70 . 1 9007 291 . ATOM N N GLY D 291 . 72.598 153.466 41.667 1.00 12.45 . 1 9008 291 . ATOM C CA GLY D 291 . 73.912 153.593 41.042 1.00 12.17 . 1 9009 291 . ATOM C C GLY D 291 . 74.972 154.113 42.000 1.00 15.46 . 1 9010 291 . ATOM O O GLY D 291 . 76.083 153.587 42.050 1.00 9.25 . 1 9011 292 . ATOM N N SER D 292 . 74.608 155.147 42.764 1.00 15.28 . 1 9012 292 . ATOM C CA SER D 292 . 75.482 155.764 43.765 1.00 9.40 . 1 9013 292 . ATOM C C SER D 292 . 75.766 154.782 44.898 1.00 10.81 . 1 9014 292 . ATOM O O SER D 292 . 76.897 154.679 45.347 1.00 14.32 . 1 9015 292 . ATOM C CB SER D 292 . 74.820 157.023 44.358 1.00 7.53 . 1 9016 292 . ATOM O OG SER D 292 . 74.568 158.011 43.371 1.00 17.65 . 1 9017 293 . ATOM N N LEU D 293 . 74.730 154.083 45.365 1.00 9.16 . 1 9018 293 . ATOM C CA LEU D 293 . 74.861 153.120 46.447 1.00 9.82 . 1 9019 293 . ATOM C C LEU D 293 . 75.904 152.081 46.062 1.00 15.88 . 1 9020 293 . ATOM O O LEU D 293 . 76.774 151.715 46.854 1.00 19.22 . 1 9021 293 . ATOM C CB LEU D 293 . 73.520 152.430 46.712 1.00 4.22 . 1 9022 293 . ATOM C CG LEU D 293 . 73.568 151.312 47.751 1.00 6.18 . 1 9023 293 . ATOM C CD1 LEU D 293 . 73.928 151.902 49.104 1.00 9.08 . 1 9024 293 . ATOM C CD2 LEU D 293 . 72.248 150.555 47.815 1.00 6.22 . 1 9025 294 . ATOM N N PHE D 294 . 75.839 151.641 44.815 1.00 18.94 . 1 9026 294 . ATOM C CA PHE D 294 . 76.768 150.644 44.312 1.00 12.68 . 1 9027 294 . ATOM C C PHE D 294 . 78.059 151.210 43.771 1.00 13.51 . 1 9028 294 . ATOM O O PHE D 294 . 78.706 150.607 42.927 1.00 7.90 . 1 9029 294 . ATOM C CB PHE D 294 . 76.072 149.708 43.341 1.00 6.19 . 1 9030 294 . ATOM C CG PHE D 294 . 74.993 148.895 44.006 1.00 10.61 . 1 9031 294 . ATOM C CD1 PHE D 294 . 75.329 147.924 44.937 1.00 3.48 . 1 9032 294 . ATOM C CD2 PHE D 294 . 73.648 149.136 43.750 1.00 9.66 . 1 9033 294 . ATOM C CE1 PHE D 294 . 74.362 147.215 45.593 1.00 4.86 . 1 9034 294 . ATOM C CE2 PHE D 294 . 72.663 148.426 44.408 1.00 13.80 . 1 9035 294 . ATOM C CZ PHE D 294 . 73.019 147.462 45.332 1.00 17.94 . 1 9036 295 . ATOM N N GLY D 295 . 78.420 152.386 44.281 1.00 13.09 . 1 9037 295 . ATOM C CA GLY D 295 . 79.670 153.018 43.924 1.00 6.67 . 1 9038 295 . ATOM C C GLY D 295 . 79.856 153.954 42.762 1.00 8.84 . 1 9039 295 . ATOM O O GLY D 295 . 80.999 154.317 42.467 1.00 16.67 . 1 9040 296 . ATOM N N GLU D 296 . 78.788 154.347 42.092 1.00 10.02 . 1 9041 296 . ATOM C CA GLU D 296 . 78.909 155.265 40.958 1.00 12.27 . 1 9042 296 . ATOM C C GLU D 296 . 79.417 156.605 41.482 1.00 14.29 . 1 9043 296 . ATOM O O GLU D 296 . 78.925 157.094 42.496 1.00 20.52 . 1 9044 296 . ATOM C CB GLU D 296 . 77.543 155.455 40.332 1.00 15.69 . 1 9045 296 . ATOM C CG GLU D 296 . 77.502 156.012 38.944 1.00 18.46 . 1 9046 296 . ATOM C CD GLU D 296 . 76.161 155.731 38.312 1.00 28.37 . 1 9047 296 . ATOM O OE1 GLU D 296 . 75.159 156.351 38.732 1.00 33.16 . 1 9048 296 . ATOM O OE2 GLU D 296 . 76.094 154.846 37.434 1.00 43.94 . 1 9049 297 . ATOM N N LYS D 297 . 80.407 157.189 40.809 1.00 12.45 . 1 9050 297 . ATOM C CA LYS D 297 . 80.970 158.475 41.225 1.00 9.51 . 1 9051 297 . ATOM C C LYS D 297 . 81.055 159.516 40.111 1.00 11.54 . 1 9052 297 . ATOM O O LYS D 297 . 81.106 159.175 38.940 1.00 13.06 . 1 9053 297 . ATOM C CB LYS D 297 . 82.330 158.261 41.853 1.00 4.50 . 1 9054 297 . ATOM C CG LYS D 297 . 82.270 157.343 43.052 1.00 12.35 . 1 9055 297 . ATOM C CD LYS D 297 . 83.648 157.090 43.639 1.00 21.66 . 1 9056 297 . ATOM C CE LYS D 297 . 84.310 158.406 44.107 1.00 17.90 . 1 9057 297 . ATOM N NZ LYS D 297 . 85.672 158.201 44.716 1.00 24.40 . 1 9058 298 . ATOM N N LEU D 298 . 81.011 160.795 40.479 1.00 21.33 . 1 9059 298 . ATOM C CA LEU D 298 . 81.062 161.897 39.503 1.00 21.26 . 1 9060 298 . ATOM C C LEU D 298 . 82.464 162.127 38.939 1.00 26.58 . 1 9061 298 . ATOM O O LEU D 298 . 82.624 162.608 37.820 1.00 25.09 . 1 9062 298 . ATOM C CB LEU D 298 . 80.551 163.197 40.137 1.00 17.06 . 1 9063 298 . ATOM C CG LEU D 298 . 79.140 163.135 40.730 1.00 16.16 . 1 9064 298 . ATOM C CD1 LEU D 298 . 78.672 164.510 41.311 1.00 16.29 . 1 9065 298 . ATOM C CD2 LEU D 298 . 78.227 162.661 39.636 1.00 4.19 . 1 9066 299 . ATOM N N MET D 299 . 83.471 161.805 39.747 1.00 34.07 . 1 9067 299 . ATOM C CA MET D 299 . 84.878 161.943 39.392 1.00 35.33 . 1 9068 299 . ATOM C C MET D 299 . 85.546 160.570 39.510 1.00 40.55 . 1 9069 299 . ATOM O O MET D 299 . 86.522 160.324 38.780 1.00 49.79 . 1 9070 299 . ATOM C CB MET D 299 . 85.540 162.974 40.323 1.00 34.41 . 1 9071 299 . ATOM C CG MET D 299 . 87.065 163.076 40.273 1.00 44.05 . 1 9072 299 . ATOM S SD MET D 299 . 87.890 162.981 38.612 1.00 49.88 . 1 9073 299 . ATOM C CE MET D 299 . 89.588 162.948 39.118 1.00 38.91 . 1 9074 299 . ATOM O OXT MET D 299 . 85.077 159.728 40.305 1.00 45.38 . 1 9075 #299 . TER # . . MET D 299 . . . . . . . 1 9076 2 . ATOM N N LYS E 2 . 87.307 199.125 38.995 1.00 29.02 . 1 9077 2 . ATOM C CA LYS E 2 . 87.902 199.094 37.625 1.00 31.54 . 1 9078 2 . ATOM C C LYS E 2 . 86.793 199.059 36.567 1.00 31.15 . 1 9079 2 . ATOM O O LYS E 2 . 85.819 198.309 36.684 1.00 32.55 . 1 9080 2 . ATOM C CB LYS E 2 . 88.854 197.886 37.459 1.00 24.79 . 1 9081 2 . ATOM C CG LYS E 2 . 89.494 197.760 36.078 1.00 19.50 . 1 9082 2 . ATOM C CD LYS E 2 . 90.749 196.902 36.108 1.00 22.70 . 1 9083 2 . ATOM C CE LYS E 2 . 91.873 197.530 36.937 1.00 33.99 . 1 9084 2 . ATOM N NZ LYS E 2 . 93.193 196.793 36.889 1.00 38.47 . 1 9085 3 . ATOM N N PRO E 3 . 86.926 199.888 35.525 1.00 24.79 . 1 9086 3 . ATOM C CA PRO E 3 . 85.932 199.939 34.457 1.00 20.67 . 1 9087 3 . ATOM C C PRO E 3 . 85.811 198.575 33.821 1.00 24.61 . 1 9088 3 . ATOM O O PRO E 3 . 86.765 197.791 33.831 1.00 25.31 . 1 9089 3 . ATOM C CB PRO E 3 . 86.533 200.939 33.483 1.00 13.83 . 1 9090 3 . ATOM C CG PRO E 3 . 87.340 201.819 34.362 1.00 13.47 . 1 9091 3 . ATOM C CD PRO E 3 . 88.014 200.840 35.268 1.00 14.93 . 1 9092 4 . ATOM N N ILE E 4 . 84.625 198.293 33.296 1.00 25.62 . 1 9093 4 . ATOM C CA ILE E 4 . 84.345 197.016 32.658 1.00 21.46 . 1 9094 4 . ATOM C C ILE E 4 . 84.133 197.229 31.173 1.00 18.14 . 1 9095 4 . ATOM O O ILE E 4 . 83.679 198.289 30.755 1.00 23.27 . 1 9096 4 . ATOM C CB ILE E 4 . 83.048 196.346 33.251 1.00 23.14 . 1 9097 4 . ATOM C CG1 ILE E 4 . 83.184 196.157 34.768 1.00 23.64 . 1 9098 4 . ATOM C CG2 ILE E 4 . 82.766 194.983 32.568 1.00 20.63 . 1 9099 4 . ATOM C CD1 ILE E 4 . 81.894 195.760 35.470 1.00 20.14 . 1 9100 5 . ATOM N N SER E 5 . 84.496 196.226 30.386 1.00 10.55 . 1 9101 5 . ATOM C CA SER E 5 . 84.284 196.260 28.962 1.00 9.58 . 1 9102 5 . ATOM C C SER E 5 . 83.644 194.932 28.605 1.00 13.01 . 1 9103 5 . ATOM O O SER E 5 . 84.188 193.876 28.926 1.00 12.26 . 1 9104 5 . ATOM C CB SER E 5 . 85.599 196.429 28.216 1.00 16.68 . 1 9105 5 . ATOM O OG SER E 5 . 86.135 197.714 28.430 1.00 17.76 . 1 9106 6 . ATOM N N ILE E 6 . 82.460 195.002 28.009 1.00 11.52 . 1 9107 6 . ATOM C CA ILE E 6 . 81.720 193.838 27.591 1.00 10.46 . 1 9108 6 . ATOM C C ILE E 6 . 82.053 193.501 26.158 1.00 16.25 . 1 9109 6 . ATOM O O ILE E 6 . 82.188 194.381 25.319 1.00 20.59 . 1 9110 6 . ATOM C CB ILE E 6 . 80.192 194.063 27.732 1.00 11.89 . 1 9111 6 . ATOM C CG1 ILE E 6 . 79.816 194.134 29.217 1.00 6.84 . 1 9112 6 . ATOM C CG2 ILE E 6 . 79.421 192.949 27.029 1.00 5.95 . 1 9113 6 . ATOM C CD1 ILE E 6 . 78.402 194.552 29.495 1.00 2.74 . 1 9114 7 . ATOM N N ILE E 7 . 82.228 192.211 25.902 1.00 20.60 . 1 9115 7 . ATOM C CA ILE E 7 . 82.509 191.705 24.566 1.00 17.83 . 1 9116 7 . ATOM C C ILE E 7 . 81.576 190.513 24.367 1.00 19.89 . 1 9117 7 . ATOM O O ILE E 7 . 81.569 189.584 25.180 1.00 24.60 . 1 9118 7 . ATOM C CB ILE E 7 . 83.969 191.237 24.439 1.00 16.66 . 1 9119 7 . ATOM C CG1 ILE E 7 . 84.914 192.433 24.580 1.00 17.25 . 1 9120 7 . ATOM C CG2 ILE E 7 . 84.196 190.546 23.090 1.00 14.57 . 1 9121 7 . ATOM C CD1 ILE E 7 . 86.371 192.056 24.665 1.00 3.70 . 1 9122 8 . ATOM N N GLY E 8 . 80.725 190.583 23.352 1.00 13.73 . 1 9123 8 . ATOM C CA GLY E 8 . 79.822 189.485 23.083 1.00 16.34 . 1 9124 8 . ATOM C C GLY E 8 . 80.493 188.561 22.092 1.00 21.13 . 1 9125 8 . ATOM O O GLY E 8 . 81.252 189.016 21.249 1.00 24.51 . 1 9126 9 . ATOM N N VAL E 9 . 80.289 187.260 22.238 1.00 21.02 . 1 9127 9 . ATOM C CA VAL E 9 . 80.893 186.298 21.329 1.00 19.61 . 1 9128 9 . ATOM C C VAL E 9 . 79.790 185.357 20.935 1.00 18.42 . 1 9129 9 . ATOM O O VAL E 9 . 79.576 184.347 21.584 1.00 18.60 . 1 9130 9 . ATOM C CB VAL E 9 . 82.017 185.465 21.998 1.00 21.67 . 1 9131 9 . ATOM C CG1 VAL E 9 . 82.767 184.657 20.932 1.00 19.28 . 1 9132 9 . ATOM C CG2 VAL E 9 . 82.976 186.368 22.761 1.00 14.49 . 1 9133 10 . ATOM N N PRO E 10 . 79.060 185.691 19.870 1.00 20.84 . 1 9134 10 . ATOM C CA PRO E 10 . 77.946 184.903 19.349 1.00 19.50 . 1 9135 10 . ATOM C C PRO E 10 . 78.394 183.592 18.708 1.00 19.93 . 1 9136 10 . ATOM O O PRO E 10 . 78.135 183.340 17.536 1.00 27.41 . 1 9137 10 . ATOM C CB PRO E 10 . 77.312 185.864 18.353 1.00 14.50 . 1 9138 10 . ATOM C CG PRO E 10 . 78.498 186.595 17.822 1.00 16.97 . 1 9139 10 . ATOM C CD PRO E 10 . 79.257 186.911 19.068 1.00 20.51 . 1 9140 11 . ATOM N N MET E 11 . 78.954 182.716 19.533 1.00 20.39 . 1 9141 11 . ATOM C CA MET E 11 . 79.473 181.423 19.112 1.00 23.59 . 1 9142 11 . ATOM C C MET E 11 . 78.594 180.198 19.428 1.00 23.06 . 1 9143 11 . ATOM O O MET E 11 . 78.144 180.035 20.560 1.00 22.30 . 1 9144 11 . ATOM C CB MET E 11 . 80.838 181.234 19.792 1.00 26.18 . 1 9145 11 . ATOM C CG MET E 11 . 81.542 179.907 19.519 1.00 27.61 . 1 9146 11 . ATOM S SD MET E 11 . 82.371 179.825 17.903 1.00 25.33 . 1 9147 11 . ATOM C CE MET E 11 . 84.038 180.162 18.403 1.00 21.08 . 1 9148 12 . ATOM N N ASP E 12 . 78.353 179.342 18.433 1.00 23.92 . 1 9149 12 . ATOM C CA ASP E 12 . 77.610 178.100 18.658 1.00 28.51 . 1 9150 12 . ATOM C C ASP E 12 . 78.306 176.912 17.987 1.00 31.76 . 1 9151 12 . ATOM O O ASP E 12 . 77.885 175.765 18.124 1.00 34.49 . 1 9152 12 . ATOM C CB ASP E 12 . 76.117 178.204 18.275 1.00 31.95 . 1 9153 12 . ATOM C CG ASP E 12 . 75.860 178.306 16.774 1.00 36.70 . 1 9154 12 . ATOM O OD1 ASP E 12 . 76.799 178.217 15.960 1.00 39.32 . 1 9155 12 . ATOM O OD2 ASP E 12 . 74.675 178.471 16.407 1.00 39.03 . 1 9156 13 . ATOM N N LEU E 13 . 79.409 177.206 17.301 1.00 32.14 . 1 9157 13 . ATOM C CA LEU E 13 . 80.206 176.203 16.589 1.00 27.69 . 1 9158 13 . ATOM C C LEU E 13 . 80.982 175.268 17.512 1.00 25.95 . 1 9159 13 . ATOM O O LEU E 13 . 81.613 174.320 17.045 1.00 27.77 . 1 9160 13 . ATOM C CB LEU E 13 . 81.190 176.893 15.646 1.00 27.61 . 1 9161 13 . ATOM C CG LEU E 13 . 80.536 177.652 14.496 1.00 30.07 . 1 9162 13 . ATOM C CD1 LEU E 13 . 81.596 178.424 13.722 1.00 29.02 . 1 9163 13 . ATOM C CD2 LEU E 13 . 79.792 176.669 13.597 1.00 22.09 . 1 9164 14 . ATOM N N GLY E 14 . 80.971 175.565 18.808 1.00 20.69 . 1 9165 14 . ATOM C CA GLY E 14 . 81.669 174.736 19.773 1.00 15.50 . 1 9166 14 . ATOM C C GLY E 14 . 80.846 173.522 20.160 1.00 15.75 . 1 9167 14 . ATOM O O GLY E 14 . 81.325 172.636 20.863 1.00 9.27 . 1 9168 15 . ATOM N N GLN E 15 . 79.593 173.492 19.708 1.00 18.84 . 1 9169 15 . ATOM C CA GLN E 15 . 78.678 172.386 19.990 1.00 19.24 . 1 9170 15 . ATOM C C GLN E 15 . 77.619 172.273 18.891 1.00 18.72 . 1 9171 15 . ATOM O O GLN E 15 . 77.732 172.920 17.850 1.00 21.73 . 1 9172 15 . ATOM C CB GLN E 15 . 78.059 172.519 21.398 1.00 15.73 . 1 9173 15 . ATOM C CG GLN E 15 . 77.531 173.889 21.727 1.00 11.32 . 1 9174 15 . ATOM C CD GLN E 15 . 76.141 174.120 21.178 1.00 13.87 . 1 9175 15 . ATOM O OE1 GLN E 15 . 75.158 173.722 21.784 1.00 13.81 . 1 9176 15 . ATOM N NE2 GLN E 15 . 76.054 174.784 20.038 1.00 12.66 . 1 9177 16 . ATOM N N THR E 16 . 76.568 171.497 19.131 1.00 19.66 . 1 9178 16 . ATOM C CA THR E 16 . 75.540 171.286 18.100 1.00 20.85 . 1 9179 16 . ATOM C C THR E 16 . 74.146 171.920 18.218 1.00 20.73 . 1 9180 16 . ATOM O O THR E 16 . 73.408 171.983 17.238 1.00 22.45 . 1 9181 16 . ATOM C CB THR E 16 . 75.348 169.792 17.864 1.00 20.39 . 1 9182 16 . ATOM O OG1 THR E 16 . 75.124 169.145 19.131 1.00 22.57 . 1 9183 16 . ATOM C CG2 THR E 16 . 76.594 169.195 17.188 1.00 9.67 . 1 9184 17 . ATOM N N ARG E 17 . 73.759 172.339 19.411 1.00 21.08 . 1 9185 17 . ATOM C CA ARG E 17 . 72.454 172.964 19.588 1.00 23.14 . 1 9186 17 . ATOM C C ARG E 17 . 72.559 174.423 19.155 1.00 26.72 . 1 9187 17 . ATOM O O ARG E 17 . 73.351 175.195 19.717 1.00 29.06 . 1 9188 17 . ATOM C CB ARG E 17 . 72.045 172.910 21.054 1.00 22.44 . 1 9189 17 . ATOM C CG ARG E 17 . 72.286 171.575 21.695 1.00 17.50 . 1 9190 17 . ATOM C CD ARG E 17 . 71.117 170.677 21.479 1.00 22.14 . 1 9191 17 . ATOM N NE ARG E 17 . 70.445 170.440 22.748 1.00 26.40 . 1 9192 17 . ATOM C CZ ARG E 17 . 69.139 170.587 22.946 1.00 22.99 . 1 9193 17 . ATOM N NH1 ARG E 17 . 68.341 170.963 21.953 1.00 20.10 . 1 9194 17 . ATOM N NH2 ARG E 17 . 68.636 170.402 24.160 1.00 24.36 . 1 9195 18 . ATOM N N ARG E 18 . 71.782 174.798 18.144 1.00 26.12 . 1 9196 18 . ATOM C CA ARG E 18 . 71.792 176.174 17.653 1.00 26.00 . 1 9197 18 . ATOM C C ARG E 18 . 71.067 177.088 18.650 1.00 26.56 . 1 9198 18 . ATOM O O ARG E 18 . 70.269 176.624 19.471 1.00 28.36 . 1 9199 18 . ATOM C CB ARG E 18 . 71.157 176.255 16.248 1.00 30.04 . 1 9200 18 . ATOM C CG ARG E 18 . 71.955 175.529 15.146 1.00 38.56 . 1 9201 18 . ATOM C CD ARG E 18 . 73.416 176.027 15.041 1.00 51.81 . 1 9202 18 . ATOM N NE ARG E 18 . 74.378 174.969 14.679 1.00 58.13 . 1 9203 18 . ATOM C CZ ARG E 18 . 75.354 174.514 15.473 1.00 59.91 . 1 9204 18 . ATOM N NH1 ARG E 18 . 75.529 175.006 16.694 1.00 59.89 . 1 9205 18 . ATOM N NH2 ARG E 18 . 76.166 173.558 15.042 1.00 63.37 . 1 9206 19 . ATOM N N GLY E 19 . 71.407 178.372 18.630 1.00 23.16 . 1 9207 19 . ATOM C CA GLY E 19 . 70.768 179.314 19.532 1.00 22.01 . 1 9208 19 . ATOM C C GLY E 19 . 71.686 179.902 20.591 1.00 20.58 . 1 9209 19 . ATOM O O GLY E 19 . 71.471 181.026 21.037 1.00 6.03 . 1 9210 20 . ATOM N N VAL E 20 . 72.715 179.154 20.991 1.00 21.83 . 1 9211 20 . ATOM C CA VAL E 20 . 73.644 179.630 22.012 1.00 23.40 . 1 9212 20 . ATOM C C VAL E 20 . 74.378 180.886 21.548 1.00 25.90 . 1 9213 20 . ATOM O O VAL E 20 . 74.952 181.630 22.356 1.00 25.67 . 1 9214 20 . ATOM C CB VAL E 20 . 74.616 178.512 22.482 1.00 22.15 . 1 9215 20 . ATOM C CG1 VAL E 20 . 75.287 177.861 21.315 1.00 21.98 . 1 9216 20 . ATOM C CG2 VAL E 20 . 75.645 179.061 23.446 1.00 17.79 . 1 9217 21 . ATOM N N ASP E 21 . 74.305 181.143 20.243 1.00 24.65 . 1 9218 21 . ATOM C CA ASP E 21 . 74.906 182.335 19.641 1.00 21.55 . 1 9219 21 . ATOM C C ASP E 21 . 74.081 183.576 20.019 1.00 17.97 . 1 9220 21 . ATOM O O ASP E 21 . 74.545 184.699 19.897 1.00 17.89 . 1 9221 21 . ATOM C CB ASP E 21 . 74.946 182.181 18.110 1.00 19.99 . 1 9222 21 . ATOM C CG ASP E 21 . 73.569 181.871 17.507 1.00 21.73 . 1 9223 21 . ATOM O OD1 ASP E 21 . 73.036 180.773 17.754 1.00 13.86 . 1 9224 21 . ATOM O OD2 ASP E 21 . 73.020 182.731 16.787 1.00 17.47 . 1 9225 22 . ATOM N N MET E 22 . 72.850 183.352 20.470 1.00 22.59 . 1 9226 22 . ATOM C CA MET E 22 . 71.932 184.425 20.862 1.00 24.82 . 1 9227 22 . ATOM C C MET E 22 . 72.117 184.794 22.324 1.00 25.37 . 1 9228 22 . ATOM O O MET E 22 . 71.483 185.735 22.822 1.00 23.50 . 1 9229 22 . ATOM C CB MET E 22 . 70.480 183.996 20.621 1.00 24.32 . 1 9230 22 . ATOM C CG MET E 22 . 70.188 183.560 19.193 1.00 24.50 . 1 9231 22 . ATOM S SD MET E 22 . 68.458 183.077 18.932 1.00 25.30 . 1 9232 22 . ATOM C CE MET E 22 . 68.052 184.106 17.544 1.00 28.18 . 1 9233 23 . ATOM N N GLY E 23 . 73.022 184.068 22.984 1.00 25.29 . 1 9234 23 . ATOM C CA GLY E 23 . 73.318 184.289 24.386 1.00 20.35 . 1 9235 23 . ATOM C C GLY E 23 . 73.696 185.706 24.751 1.00 17.66 . 1 9236 23 . ATOM O O GLY E 23 . 73.159 186.231 25.726 1.00 17.13 . 1 9237 24 . ATOM N N PRO E 24 . 74.633 186.341 24.016 1.00 17.28 . 1 9238 24 . ATOM C CA PRO E 24 . 75.073 187.718 24.281 1.00 17.29 . 1 9239 24 . ATOM C C PRO E 24 . 73.939 188.735 24.304 1.00 25.48 . 1 9240 24 . ATOM O O PRO E 24 . 73.829 189.533 25.234 1.00 27.36 . 1 9241 24 . ATOM C CB PRO E 24 . 76.037 187.986 23.135 1.00 15.13 . 1 9242 24 . ATOM C CG PRO E 24 . 76.656 186.636 22.918 1.00 10.19 . 1 9243 24 . ATOM C CD PRO E 24 . 75.471 185.717 22.975 1.00 12.17 . 1 9244 25 . ATOM N N SER E 25 . 73.082 188.700 23.290 1.00 30.47 . 1 9245 25 . ATOM C CA SER E 25 . 71.978 189.641 23.234 1.00 28.06 . 1 9246 25 . ATOM C C SER E 25 . 70.884 189.342 24.237 1.00 28.39 . 1 9247 25 . ATOM O O SER E 25 . 70.221 190.249 24.727 1.00 28.67 . 1 9248 25 . ATOM C CB SER E 25 . 71.425 189.728 21.820 1.00 29.43 . 1 9249 25 . ATOM O OG SER E 25 . 72.308 190.507 21.020 1.00 39.55 . 1 9250 26 . ATOM N N ALA E 26 . 70.704 188.067 24.557 1.00 28.19 . 1 9251 26 . ATOM C CA ALA E 26 . 69.692 187.672 25.529 1.00 22.01 . 1 9252 26 . ATOM C C ALA E 26 . 70.049 188.270 26.886 1.00 19.54 . 1 9253 26 . ATOM O O ALA E 26 . 69.170 188.735 27.601 1.00 15.79 . 1 9254 26 . ATOM C CB ALA E 26 . 69.608 186.163 25.613 1.00 18.38 . 1 9255 27 . ATOM N N MET E 27 . 71.344 188.274 27.212 1.00 17.39 . 1 9256 27 . ATOM C CA MET E 27 . 71.828 188.838 28.470 1.00 17.12 . 1 9257 27 . ATOM C C MET E 27 . 71.794 190.346 28.457 1.00 16.89 . 1 9258 27 . ATOM O O MET E 27 . 71.579 190.956 29.495 1.00 22.15 . 1 9259 27 . ATOM C CB MET E 27 . 73.231 188.353 28.799 1.00 17.50 . 1 9260 27 . ATOM C CG MET E 27 . 73.266 186.878 29.130 1.00 19.31 . 1 9261 27 . ATOM S SD MET E 27 . 74.840 186.305 29.686 1.00 21.42 . 1 9262 27 . ATOM C CE MET E 27 . 75.507 185.579 28.163 1.00 13.98 . 1 9263 28 . ATOM N N ARG E 28 . 72.046 190.948 27.293 1.00 18.46 . 1 9264 28 . ATOM C CA ARG E 28 . 71.980 192.408 27.146 1.00 11.07 . 1 9265 28 . ATOM C C ARG E 28 . 70.516 192.766 27.393 1.00 14.98 . 1 9266 28 . ATOM O O ARG E 28 . 70.212 193.665 28.187 1.00 10.81 . 1 9267 28 . ATOM C CB ARG E 28 . 72.370 192.865 25.731 1.00 1.91 . 1 9268 28 . ATOM C CG ARG E 28 . 73.864 192.857 25.420 1.00 2.43 . 1 9269 28 . ATOM C CD ARG E 28 . 74.126 193.231 23.957 1.00 5.85 . 1 9270 28 . ATOM N NE ARG E 28 . 75.537 193.492 23.681 1.00 9.58 . 1 9271 28 . ATOM C CZ ARG E 28 . 76.352 192.673 23.027 1.00 10.74 . 1 9272 28 . ATOM N NH1 ARG E 28 . 75.915 191.511 22.557 1.00 9.43 . 1 9273 28 . ATOM N NH2 ARG E 28 . 77.618 193.024 22.854 1.00 12.89 . 1 9274 29 . ATOM N N TYR E 29 . 69.613 192.013 26.756 1.00 13.70 . 1 9275 29 . ATOM C CA TYR E 29 . 68.187 192.249 26.912 1.00 13.78 . 1 9276 29 . ATOM C C TYR E 29 . 67.773 191.960 28.338 1.00 13.86 . 1 9277 29 . ATOM O O TYR E 29 . 66.808 192.529 28.821 1.00 15.29 . 1 9278 29 . ATOM C CB TYR E 29 . 67.352 191.413 25.932 1.00 16.56 . 1 9279 29 . ATOM C CG TYR E 29 . 67.528 191.798 24.475 1.00 16.65 . 1 9280 29 . ATOM C CD1 TYR E 29 . 68.089 193.022 24.116 1.00 12.71 . 1 9281 29 . ATOM C CD2 TYR E 29 . 67.229 190.897 23.465 1.00 18.36 . 1 9282 29 . ATOM C CE1 TYR E 29 . 68.362 193.332 22.783 1.00 16.99 . 1 9283 29 . ATOM C CE2 TYR E 29 . 67.496 191.185 22.127 1.00 24.04 . 1 9284 29 . ATOM C CZ TYR E 29 . 68.069 192.400 21.789 1.00 25.80 . 1 9285 29 . ATOM O OH TYR E 29 . 68.399 192.644 20.468 1.00 25.37 . 1 9286 30 . ATOM N N ALA E 30 . 68.492 191.066 29.012 1.00 16.23 . 1 9287 30 . ATOM C CA ALA E 30 . 68.190 190.749 30.414 1.00 10.84 . 1 9288 30 . ATOM C C ALA E 30 . 68.661 191.906 31.309 1.00 16.23 . 1 9289 30 . ATOM O O ALA E 30 . 68.531 191.846 32.535 1.00 20.43 . 1 9290 30 . ATOM C CB ALA E 30 . 68.849 189.463 30.829 1.00 11.52 . 1 9291 31 . ATOM N N GLY E 31 . 69.281 192.916 30.691 1.00 15.55 . 1 9292 31 . ATOM C CA GLY E 31 . 69.703 194.101 31.413 1.00 14.70 . 1 9293 31 . ATOM C C GLY E 31 . 71.063 194.175 32.050 1.00 17.18 . 1 9294 31 . ATOM O O GLY E 31 . 71.206 194.866 33.065 1.00 19.89 . 1 9295 32 . ATOM N N VAL E 32 . 72.065 193.567 31.418 1.00 14.21 . 1 9296 32 . ATOM C CA VAL E 32 . 73.417 193.560 31.966 1.00 17.46 . 1 9297 32 . ATOM C C VAL E 32 . 74.063 194.950 32.157 1.00 24.40 . 1 9298 32 . ATOM O O VAL E 32 . 74.740 195.200 33.167 1.00 25.38 . 1 9299 32 . ATOM C CB VAL E 32 . 74.360 192.587 31.162 1.00 19.07 . 1 9300 32 . ATOM C CG1 VAL E 32 . 74.577 193.061 29.729 1.00 15.13 . 1 9301 32 . ATOM C CG2 VAL E 32 . 75.677 192.418 31.886 1.00 18.39 . 1 9302 33 . ATOM N N ILE E 33 . 73.829 195.865 31.224 1.00 25.72 . 1 9303 33 . ATOM C CA ILE E 33 . 74.406 197.196 31.327 1.00 26.55 . 1 9304 33 . ATOM C C ILE E 33 . 73.812 197.995 32.476 1.00 28.59 . 1 9305 33 . ATOM O O ILE E 33 . 74.535 198.522 33.312 1.00 32.36 . 1 9306 33 . ATOM C CB ILE E 33 . 74.213 197.992 30.035 1.00 28.14 . 1 9307 33 . ATOM C CG1 ILE E 33 . 74.835 197.240 28.858 1.00 23.91 . 1 9308 33 . ATOM C CG2 ILE E 33 . 74.832 199.384 30.180 1.00 23.90 . 1 9309 33 . ATOM C CD1 ILE E 33 . 76.321 197.128 28.924 1.00 26.33 . 1 9310 34 . ATOM N N GLU E 34 . 72.493 198.091 32.519 1.00 29.02 . 1 9311 34 . ATOM C CA GLU E 34 . 71.874 198.838 33.588 1.00 29.16 . 1 9312 34 . ATOM C C GLU E 34 . 72.164 198.238 34.947 1.00 26.82 . 1 9313 34 . ATOM O O GLU E 34 . 72.439 198.970 35.885 1.00 28.67 . 1 9314 34 . ATOM C CB GLU E 34 . 70.387 199.028 33.342 1.00 42.17 . 1 9315 34 . ATOM C CG GLU E 34 . 69.994 200.513 33.120 1.00 64.02 . 1 9316 34 . ATOM C CD GLU E 34 . 70.661 201.202 31.896 1.00 73.13 . 1 9317 34 . ATOM O OE1 GLU E 34 . 71.647 200.672 31.322 1.00 79.74 . 1 9318 34 . ATOM O OE2 GLU E 34 . 70.180 202.298 31.510 1.00 73.41 . 1 9319 35 . ATOM N N ARG E 35 . 72.202 196.912 35.037 1.00 23.19 . 1 9320 35 . ATOM C CA ARG E 35 . 72.500 196.235 36.299 1.00 21.40 . 1 9321 35 . ATOM C C ARG E 35 . 73.853 196.669 36.861 1.00 19.98 . 1 9322 35 . ATOM O O ARG E 35 . 73.992 196.874 38.075 1.00 16.32 . 1 9323 35 . ATOM C CB ARG E 35 . 72.537 194.725 36.069 1.00 23.95 . 1 9324 35 . ATOM C CG ARG E 35 . 72.618 193.879 37.321 1.00 19.64 . 1 9325 35 . ATOM C CD ARG E 35 . 71.363 194.084 38.080 1.00 17.19 . 1 9326 35 . ATOM N NE ARG E 35 . 71.164 193.079 39.104 1.00 17.56 . 1 9327 35 . ATOM C CZ ARG E 35 . 70.236 192.130 39.032 1.00 21.64 . 1 9328 35 . ATOM N NH1 ARG E 35 . 69.434 192.070 37.970 1.00 24.73 . 1 9329 35 . ATOM N NH2 ARG E 35 . 70.098 191.245 40.018 1.00 17.08 . 1 9330 36 . ATOM N N LEU E 36 . 74.840 196.770 35.959 1.00 18.40 . 1 9331 36 . ATOM C CA LEU E 36 . 76.216 197.146 36.304 1.00 20.14 . 1 9332 36 . ATOM C C LEU E 36 . 76.427 198.634 36.497 1.00 20.51 . 1 9333 36 . ATOM O O LEU E 36 . 77.245 199.037 37.325 1.00 20.47 . 1 9334 36 . ATOM C CB LEU E 36 . 77.218 196.567 35.294 1.00 19.17 . 1 9335 36 . ATOM C CG LEU E 36 . 77.258 195.020 35.270 1.00 23.72 . 1 9336 36 . ATOM C CD1 LEU E 36 . 78.283 194.470 34.293 1.00 18.92 . 1 9337 36 . ATOM C CD2 LEU E 36 . 77.561 194.490 36.670 1.00 21.90 . 1 9338 37 . ATOM N N GLU E 37 . 75.667 199.446 35.763 1.00 20.43 . 1 9339 37 . ATOM C CA GLU E 37 . 75.750 200.901 35.887 1.00 21.68 . 1 9340 37 . ATOM C C GLU E 37 . 75.236 201.337 37.254 1.00 26.13 . 1 9341 37 . ATOM O O GLU E 37 . 75.721 202.324 37.822 1.00 30.63 . 1 9342 37 . ATOM C CB GLU E 37 . 74.922 201.591 34.810 1.00 22.16 . 1 9343 37 . ATOM C CG GLU E 37 . 75.579 201.686 33.459 1.00 23.44 . 1 9344 37 . ATOM C CD GLU E 37 . 74.686 202.337 32.430 1.00 30.43 . 1 9345 37 . ATOM O OE1 GLU E 37 . 73.450 202.228 32.575 1.00 35.23 . 1 9346 37 . ATOM O OE2 GLU E 37 . 75.217 202.954 31.479 1.00 34.21 . 1 9347 38 . ATOM N N ARG E 38 . 74.254 200.593 37.769 1.00 31.54 . 1 9348 38 . ATOM C CA ARG E 38 . 73.644 200.857 39.076 1.00 35.35 . 1 9349 38 . ATOM C C ARG E 38 . 74.643 200.672 40.216 1.00 32.74 . 1 9350 38 . ATOM O O ARG E 38 . 74.473 201.234 41.308 1.00 34.81 . 1 9351 38 . ATOM C CB ARG E 38 . 72.448 199.938 39.308 1.00 38.29 . 1 9352 38 . ATOM C CG ARG E 38 . 71.225 200.282 38.485 1.00 52.92 . 1 9353 38 . ATOM C CD ARG E 38 . 70.049 199.363 38.859 1.00 69.12 . 1 9354 38 . ATOM N NE ARG E 38 . 69.716 198.388 37.813 1.00 77.30 . 1 9355 38 . ATOM C CZ ARG E 38 . 69.301 197.140 38.039 1.00 77.97 . 1 9356 38 . ATOM N NH1 ARG E 38 . 69.162 196.683 39.284 1.00 76.85 . 1 9357 38 . ATOM N NH2 ARG E 38 . 69.030 196.344 37.008 1.00 78.01 . 1 9358 39 . ATOM N N LEU E 39 . 75.665 199.861 39.962 1.00 25.69 . 1 9359 39 . ATOM C CA LEU E 39 . 76.709 199.607 40.940 1.00 24.62 . 1 9360 39 . ATOM C C LEU E 39 . 77.796 200.666 40.806 1.00 21.92 . 1 9361 39 . ATOM O O LEU E 39 . 78.876 200.530 41.385 1.00 23.62 . 1 9362 39 . ATOM C CB LEU E 39 . 77.302 198.209 40.718 1.00 26.03 . 1 9363 39 . ATOM C CG LEU E 39 . 76.345 197.034 40.901 1.00 22.46 . 1 9364 39 . ATOM C CD1 LEU E 39 . 77.048 195.729 40.689 1.00 21.24 . 1 9365 39 . ATOM C CD2 LEU E 39 . 75.779 197.084 42.293 1.00 23.07 . 1 9366 40 . ATOM N N HIS E 40 . 77.498 201.693 40.004 1.00 19.57 . 1 9367 40 . ATOM C CA HIS E 40 . 78.394 202.810 39.730 1.00 18.73 . 1 9368 40 . ATOM C C HIS E 40 . 79.591 202.490 38.870 1.00 19.18 . 1 9369 40 . ATOM O O HIS E 40 . 80.597 203.170 38.961 1.00 22.79 . 1 9370 40 . ATOM C CB HIS E 40 . 78.875 203.444 41.026 1.00 15.73 . 1 9371 40 . ATOM C CG HIS E 40 . 77.780 204.062 41.812 1.00 20.31 . 1 9372 40 . ATOM N ND1 HIS E 40 . 76.575 204.410 41.241 1.00 18.42 . 1 9373 40 . ATOM C CD2 HIS E 40 . 77.705 204.424 43.112 1.00 23.16 . 1 9374 40 . ATOM C CE1 HIS E 40 . 75.803 204.967 42.156 1.00 23.31 . 1 9375 40 . ATOM N NE2 HIS E 40 . 76.465 204.988 43.300 1.00 30.90 . 1 9376 41 . ATOM N N TYR E 41 . 79.484 201.485 38.014 1.00 17.56 . 1 9377 41 . ATOM C CA TYR E 41 . 80.599 201.134 37.153 1.00 17.37 . 1 9378 41 . ATOM C C TYR E 41 . 80.652 201.936 35.882 1.00 17.24 . 1 9379 41 . ATOM O O TYR E 41 . 79.648 202.464 35.429 1.00 19.49 . 1 9380 41 . ATOM C CB TYR E 41 . 80.523 199.671 36.741 1.00 17.23 . 1 9381 41 . ATOM C CG TYR E 41 . 80.978 198.737 37.802 1.00 25.80 . 1 9382 41 . ATOM C CD1 TYR E 41 . 82.330 198.444 37.951 1.00 18.89 . 1 9383 41 . ATOM C CD2 TYR E 41 . 80.059 198.150 38.685 1.00 27.76 . 1 9384 41 . ATOM C CE1 TYR E 41 . 82.764 197.584 38.955 1.00 19.37 . 1 9385 41 . ATOM C CE2 TYR E 41 . 80.480 197.291 39.697 1.00 21.98 . 1 9386 41 . ATOM C CZ TYR E 41 . 81.832 197.013 39.824 1.00 19.97 . 1 9387 41 . ATOM O OH TYR E 41 . 82.257 196.167 40.816 1.00 22.38 . 1 9388 42 . ATOM N N ASP E 42 . 81.847 202.026 35.314 1.00 22.11 . 1 9389 42 . ATOM C CA ASP E 42 . 82.022 202.655 34.013 1.00 25.53 . 1 9390 42 . ATOM C C ASP E 42 . 81.973 201.426 33.096 1.00 25.01 . 1 9391 42 . ATOM O O ASP E 42 . 82.962 200.707 32.924 1.00 24.04 . 1 9392 42 . ATOM C CB ASP E 42 . 83.375 203.377 33.891 1.00 28.29 . 1 9393 42 . ATOM C CG ASP E 42 . 83.698 203.785 32.452 1.00 32.62 . 1 9394 42 . ATOM O OD1 ASP E 42 . 82.780 204.154 31.692 1.00 39.61 . 1 9395 42 . ATOM O OD2 ASP E 42 . 84.882 203.722 32.071 1.00 42.22 . 1 9396 43 . ATOM N N ILE E 43 . 80.774 201.114 32.628 1.00 27.62 . 1 9397 43 . ATOM C CA ILE E 43 . 80.589 199.963 31.761 1.00 31.00 . 1 9398 43 . ATOM C C ILE E 43 . 80.575 200.432 30.306 1.00 28.34 . 1 9399 43 . ATOM O O ILE E 43 . 80.068 201.503 29.977 1.00 30.65 . 1 9400 43 . ATOM C CB ILE E 43 . 79.305 199.161 32.153 1.00 33.22 . 1 9401 43 . ATOM C CG1 ILE E 43 . 79.065 197.987 31.205 1.00 37.47 . 1 9402 43 . ATOM C CG2 ILE E 43 . 78.108 200.061 32.190 1.00 35.46 . 1 9403 43 . ATOM C CD1 ILE E 43 . 79.885 196.788 31.529 1.00 45.71 . 1 9404 44 . ATOM N N GLU E 44 . 81.178 199.621 29.456 1.00 23.83 . 1 9405 44 . ATOM C CA GLU E 44 . 81.308 199.901 28.038 1.00 21.45 . 1 9406 44 . ATOM C C GLU E 44 . 81.032 198.613 27.240 1.00 21.59 . 1 9407 44 . ATOM O O GLU E 44 . 81.539 197.552 27.571 1.00 20.47 . 1 9408 44 . ATOM C CB GLU E 44 . 82.741 200.387 27.790 1.00 21.59 . 1 9409 44 . ATOM C CG GLU E 44 . 83.231 200.264 26.361 1.00 34.25 . 1 9410 44 . ATOM C CD GLU E 44 . 84.743 200.304 26.259 1.00 35.14 . 1 9411 44 . ATOM O OE1 GLU E 44 . 85.383 199.261 26.509 1.00 31.56 . 1 9412 44 . ATOM O OE2 GLU E 44 . 85.286 201.377 25.924 1.00 38.27 . 1 9413 45 . ATOM N N ASP E 45 . 80.225 198.707 26.191 1.00 24.49 . 1 9414 45 . ATOM C CA ASP E 45 . 79.908 197.536 25.373 1.00 23.20 . 1 9415 45 . ATOM C C ASP E 45 . 80.666 197.606 24.039 1.00 21.62 . 1 9416 45 . ATOM O O ASP E 45 . 80.378 198.435 23.186 1.00 22.66 . 1 9417 45 . ATOM C CB ASP E 45 . 78.403 197.475 25.130 1.00 19.66 . 1 9418 45 . ATOM C CG ASP E 45 . 77.925 196.101 24.676 1.00 26.27 . 1 9419 45 . ATOM O OD1 ASP E 45 . 78.705 195.309 24.101 1.00 26.14 . 1 9420 45 . ATOM O OD2 ASP E 45 . 76.733 195.826 24.895 1.00 26.57 . 1 9421 46 . ATOM N N LEU E 46 . 81.644 196.734 23.875 1.00 20.66 . 1 9422 46 . ATOM C CA LEU E 46 . 82.440 196.719 22.662 1.00 18.76 . 1 9423 46 . ATOM C C LEU E 46 . 81.798 195.919 21.539 1.00 23.32 . 1 9424 46 . ATOM O O LEU E 46 . 82.452 195.607 20.531 1.00 30.59 . 1 9425 46 . ATOM C CB LEU E 46 . 83.825 196.171 22.967 1.00 13.29 . 1 9426 46 . ATOM C CG LEU E 46 . 84.571 197.034 23.964 1.00 9.86 . 1 9427 46 . ATOM C CD1 LEU E 46 . 85.850 196.365 24.316 1.00 4.84 . 1 9428 46 . ATOM C CD2 LEU E 46 . 84.812 198.409 23.362 1.00 9.04 . 1 9429 47 . ATOM N N GLY E 47 . 80.524 195.581 21.700 1.00 18.15 . 1 9430 47 . ATOM C CA GLY E 47 . 79.847 194.813 20.667 1.00 16.76 . 1 9431 47 . ATOM C C GLY E 47 . 80.189 193.331 20.617 1.00 18.21 . 1 9432 47 . ATOM O O GLY E 47 . 80.576 192.749 21.637 1.00 20.54 . 1 9433 48 . ATOM N N ASP E 48 . 80.063 192.729 19.428 1.00 17.17 . 1 9434 48 . ATOM C CA ASP E 48 . 80.319 191.311 19.233 1.00 15.71 . 1 9435 48 . ATOM C C ASP E 48 . 81.459 190.938 18.309 1.00 24.20 . 1 9436 48 . ATOM O O ASP E 48 . 81.715 191.602 17.310 1.00 33.37 . 1 9437 48 . ATOM C CB ASP E 48 . 79.073 190.620 18.694 1.00 15.90 . 1 9438 48 . ATOM C CG ASP E 48 . 77.943 190.539 19.707 1.00 21.91 . 1 9439 48 . ATOM O OD1 ASP E 48 . 78.114 190.955 20.873 1.00 21.77 . 1 9440 48 . ATOM O OD2 ASP E 48 . 76.860 190.050 19.325 1.00 26.05 . 1 9441 49 . ATOM N N ILE E 49 . 82.100 189.817 18.625 1.00 26.38 . 1 9442 49 . ATOM C CA ILE E 49 . 83.188 189.282 17.822 1.00 23.24 . 1 9443 49 . ATOM C C ILE E 49 . 82.559 188.637 16.601 1.00 22.92 . 1 9444 49 . ATOM O O ILE E 49 . 81.542 187.954 16.704 1.00 27.16 . 1 9445 49 . ATOM C CB ILE E 49 . 83.971 188.185 18.580 1.00 21.74 . 1 9446 49 . ATOM C CG1 ILE E 49 . 84.572 188.769 19.860 1.00 21.42 . 1 9447 49 . ATOM C CG2 ILE E 49 . 85.039 187.538 17.668 1.00 19.75 . 1 9448 49 . ATOM C CD1 ILE E 49 . 85.446 189.990 19.664 1.00 12.58 . 1 9449 50 . ATOM N N PRO E 50 . 83.105 188.921 15.412 1.00 22.82 . 1 9450 50 . ATOM C CA PRO E 50 . 82.592 188.353 14.165 1.00 18.82 . 1 9451 50 . ATOM C C PRO E 50 . 82.917 186.879 14.117 1.00 18.85 . 1 9452 50 . ATOM O O PRO E 50 . 84.089 186.485 14.200 1.00 26.28 . 1 9453 50 . ATOM C CB PRO E 50 . 83.397 189.095 13.107 1.00 17.74 . 1 9454 50 . ATOM C CG PRO E 50 . 83.650 190.427 13.753 1.00 20.59 . 1 9455 50 . ATOM C CD PRO E 50 . 84.064 190.000 15.129 1.00 22.05 . 1 9456 51 . ATOM N N ILE E 51 . 81.883 186.060 14.013 1.00 18.11 . 1 9457 51 . ATOM C CA ILE E 51 . 82.080 184.616 13.928 1.00 20.04 . 1 9458 51 . ATOM C C ILE E 51 . 81.824 184.171 12.480 1.00 21.02 . 1 9459 51 . ATOM O O ILE E 51 . 80.809 184.541 11.879 1.00 25.66 . 1 9460 51 . ATOM C CB ILE E 51 . 81.138 183.844 14.901 1.00 20.02 . 1 9461 51 . ATOM C CG1 ILE E 51 . 81.144 184.476 16.302 1.00 16.90 . 1 9462 51 . ATOM C CG2 ILE E 51 . 81.571 182.415 15.002 1.00 21.52 . 1 9463 51 . ATOM C CD1 ILE E 51 . 82.487 184.509 16.967 1.00 28.24 . 1 9464 52 . ATOM N N GLY E 52 . 82.769 183.430 11.907 1.00 21.52 . 1 9465 52 . ATOM C CA GLY E 52 . 82.608 182.975 10.542 1.00 30.96 . 1 9466 52 . ATOM C C GLY E 52 . 81.814 181.693 10.492 1.00 39.54 . 1 9467 52 . ATOM O O GLY E 52 . 81.662 181.034 11.514 1.00 42.31 . 1 9468 53 . ATOM N N LYS E 53 . 81.259 181.351 9.331 1.00 47.40 . 1 9469 53 . ATOM C CA LYS E 53 . 80.510 180.101 9.232 1.00 53.61 . 1 9470 53 . ATOM C C LYS E 53 . 81.466 178.972 8.882 1.00 54.35 . 1 9471 53 . ATOM O O LYS E 53 . 82.371 179.134 8.068 1.00 54.32 . 1 9472 53 . ATOM C CB LYS E 53 . 79.338 180.194 8.247 1.00 60.68 . 1 9473 53 . ATOM C CG LYS E 53 . 79.700 180.705 6.875 1.00 67.89 . 1 9474 53 . ATOM C CD LYS E 53 . 78.891 181.937 6.521 1.00 76.44 . 1 9475 53 . ATOM C CE LYS E 53 . 79.250 183.115 7.418 1.00 83.12 . 1 9476 53 . ATOM N NZ LYS E 53 . 78.519 184.356 7.031 1.00 88.76 . 1 9477 54 . ATOM N N ALA E 54 . 81.304 177.851 9.574 1.00 56.35 . 1 9478 54 . ATOM C CA ALA E 54 . 82.158 176.685 9.381 1.00 56.67 . 1 9479 54 . ATOM C C ALA E 54 . 82.090 176.126 7.970 1.00 59.87 . 1 9480 54 . ATOM O O ALA E 54 . 81.128 176.368 7.236 1.00 65.26 . 1 9481 54 . ATOM C CB ALA E 54 . 81.804 175.601 10.391 1.00 52.09 . 1 9482 55 . ATOM N N GLU E 55 . 83.119 175.379 7.590 1.00 59.33 . 1 9483 55 . ATOM C CA GLU E 55 . 83.150 174.790 6.268 1.00 62.96 . 1 9484 55 . ATOM C C GLU E 55 . 82.358 173.504 6.266 1.00 67.75 . 1 9485 55 . ATOM O O GLU E 55 . 81.955 173.012 7.321 1.00 69.09 . 1 9486 55 . ATOM C CB GLU E 55 . 84.588 174.521 5.821 1.00 64.15 . 1 9487 55 . ATOM C CG GLU E 55 . 85.302 173.430 6.581 1.00 59.20 . 1 9488 55 . ATOM C CD GLU E 55 . 86.780 173.715 6.738 1.00 60.70 . 1 9489 55 . ATOM O OE1 GLU E 55 . 87.429 174.075 5.732 1.00 51.17 . 1 9490 55 . ATOM O OE2 GLU E 55 . 87.285 173.592 7.880 1.00 64.58 . 1 9491 56 . ATOM N N ARG E 56 . 82.109 172.991 5.065 1.00 72.99 . 1 9492 56 . ATOM C CA ARG E 56 . 81.381 171.747 4.876 1.00 76.30 . 1 9493 56 . ATOM C C ARG E 56 . 81.976 170.704 5.804 1.00 79.50 . 1 9494 56 . ATOM O O ARG E 56 . 83.180 170.441 5.769 1.00 82.43 . 1 9495 56 . ATOM C CB ARG E 56 . 81.527 171.280 3.431 1.00 76.94 . 1 9496 56 . ATOM C CG ARG E 56 . 80.709 172.056 2.422 1.00 82.62 . 1 9497 56 . ATOM C CD ARG E 56 . 79.242 171.743 2.621 1.00 88.55 . 1 9498 56 . ATOM N NE ARG E 56 . 78.403 172.127 1.488 1.00 93.20 . 1 9499 56 . ATOM C CZ ARG E 56 . 77.335 171.437 1.088 1.00 96.40 . 1 9500 56 . ATOM N NH1 ARG E 56 . 76.977 170.322 1.721 1.00 95.64 . 1 9501 56 . ATOM N NH2 ARG E 56 . 76.604 171.878 0.072 1.00 99.95 . 1 9502 57 . ATOM N N LEU E 57 . 81.133 170.144 6.661 1.00 77.80 . 1 9503 57 . ATOM C CA LEU E 57 . 81.574 169.142 7.610 1.00 73.71 . 1 9504 57 . ATOM C C LEU E 57 . 82.416 168.086 6.914 1.00 74.06 . 1 9505 57 . ATOM O O LEU E 57 . 83.485 167.728 7.405 1.00 76.29 . 1 9506 57 . ATOM C CB LEU E 57 . 80.366 168.503 8.303 1.00 70.83 . 1 9507 57 . ATOM C CG LEU E 57 . 80.612 167.556 9.484 1.00 67.73 . 1 9508 57 . ATOM C CD1 LEU E 57 . 81.340 168.293 10.611 1.00 66.14 . 1 9509 57 . ATOM C CD2 LEU E 57 . 79.286 166.972 9.975 1.00 67.56 . 1 9510 58 . ATOM N N HIS E 58 . 81.983 167.658 5.731 1.00 74.08 . 1 9511 58 . ATOM C CA HIS E 58 . 82.719 166.635 5.004 1.00 75.59 . 1 9512 58 . ATOM C C HIS E 58 . 84.134 167.002 4.557 1.00 77.96 . 1 9513 58 . ATOM O O HIS E 58 . 84.975 166.118 4.384 1.00 78.81 . 1 9514 58 . ATOM C CB HIS E 58 . 81.895 166.062 3.846 1.00 75.23 . 1 9515 58 . ATOM C CG HIS E 58 . 81.421 167.082 2.859 1.00 75.32 . 1 9516 58 . ATOM N ND1 HIS E 58 . 80.120 167.537 2.833 1.00 76.74 . 1 9517 58 . ATOM C CD2 HIS E 58 . 82.054 167.685 1.825 1.00 72.09 . 1 9518 58 . ATOM C CE1 HIS E 58 . 79.970 168.372 1.821 1.00 76.80 . 1 9519 58 . ATOM N NE2 HIS E 58 . 81.129 168.480 1.195 1.00 74.48 . 1 9520 59 . ATOM N N GLU E 59 . 84.422 168.290 4.400 1.00 78.44 . 1 9521 59 . ATOM C CA GLU E 59 . 85.764 168.678 3.987 1.00 75.90 . 1 9522 59 . ATOM C C GLU E 59 . 86.617 169.224 5.124 1.00 70.30 . 1 9523 59 . ATOM O O GLU E 59 . 87.704 169.754 4.894 1.00 69.91 . 1 9524 59 . ATOM C CB GLU E 59 . 85.722 169.639 2.797 1.00 79.93 . 1 9525 59 . ATOM C CG GLU E 59 . 84.873 170.870 2.997 1.00 83.73 . 1 9526 59 . ATOM C CD GLU E 59 . 84.694 171.667 1.716 1.00 86.62 . 1 9527 59 . ATOM O OE1 GLU E 59 . 84.641 171.051 0.627 1.00 86.34 . 1 9528 59 . ATOM O OE2 GLU E 59 . 84.593 172.912 1.803 1.00 90.71 . 1 9529 60 . ATOM N N GLN E 60 . 86.140 169.046 6.354 1.00 64.88 . 1 9530 60 . ATOM C CA GLN E 60 . 86.868 169.501 7.537 1.00 59.16 . 1 9531 60 . ATOM C C GLN E 60 . 87.957 168.518 7.953 1.00 56.28 . 1 9532 60 . ATOM O O GLN E 60 . 87.807 167.308 7.799 1.00 53.15 . 1 9533 60 . ATOM C CB GLN E 60 . 85.922 169.706 8.710 1.00 54.86 . 1 9534 60 . ATOM C CG GLN E 60 . 84.847 170.739 8.482 1.00 44.84 . 1 9535 60 . ATOM C CD GLN E 60 . 84.069 171.041 9.746 1.00 37.07 . 1 9536 60 . ATOM O OE1 GLN E 60 . 84.339 170.478 10.809 1.00 31.27 . 1 9537 60 . ATOM N NE2 GLN E 60 . 83.104 171.935 9.640 1.00 36.38 . 1 9538 61 . ATOM N N GLY E 61 . 89.015 169.048 8.558 1.00 57.75 . 1 9539 61 . ATOM C CA GLY E 61 . 90.135 168.227 8.982 1.00 57.13 . 1 9540 61 . ATOM C C GLY E 61 . 89.876 167.032 9.891 1.00 57.72 . 1 9541 61 . ATOM O O GLY E 61 . 90.181 165.893 9.516 1.00 57.09 . 1 9542 62 . ATOM N N ASP E 62 . 89.323 167.281 11.079 1.00 58.08 . 1 9543 62 . ATOM C CA ASP E 62 . 89.063 166.215 12.051 1.00 54.58 . 1 9544 62 . ATOM C C ASP E 62 . 87.627 166.192 12.595 1.00 54.52 . 1 9545 62 . ATOM O O ASP E 62 . 87.079 167.214 13.030 1.00 58.36 . 1 9546 62 . ATOM C CB ASP E 62 . 90.059 166.336 13.213 1.00 54.74 . 1 9547 62 . ATOM C CG ASP E 62 . 90.306 165.015 13.934 1.00 55.10 . 1 9548 62 . ATOM O OD1 ASP E 62 . 89.488 164.074 13.822 1.00 56.77 . 1 9549 62 . ATOM O OD2 ASP E 62 . 91.343 164.927 14.624 1.00 55.79 . 1 9550 63 . ATOM N N SER E 63 . 87.040 165.000 12.573 1.00 47.09 . 1 9551 63 . ATOM C CA SER E 63 . 85.683 164.768 13.064 1.00 45.59 . 1 9552 63 . ATOM C C SER E 63 . 85.643 164.961 14.573 1.00 42.14 . 1 9553 63 . ATOM O O SER E 63 . 84.598 165.236 15.169 1.00 43.72 . 1 9554 63 . ATOM C CB SER E 63 . 85.274 163.322 12.761 1.00 44.87 . 1 9555 63 . ATOM O OG SER E 63 . 86.183 162.404 13.362 1.00 41.53 . 1 9556 64 . ATOM N N ARG E 64 . 86.802 164.759 15.175 1.00 37.70 . 1 9557 64 . ATOM C CA ARG E 64 . 86.983 164.860 16.605 1.00 36.68 . 1 9558 64 . ATOM C C ARG E 64 . 87.177 166.311 16.983 1.00 34.27 . 1 9559 64 . ATOM O O ARG E 64 . 87.240 166.650 18.159 1.00 36.58 . 1 9560 64 . ATOM C CB ARG E 64 . 88.196 164.015 17.012 1.00 39.43 . 1 9561 64 . ATOM C CG ARG E 64 . 88.164 162.614 16.366 1.00 42.87 . 1 9562 64 . ATOM C CD ARG E 64 . 89.427 161.821 16.613 1.00 44.64 . 1 9563 64 . ATOM N NE ARG E 64 . 90.619 162.545 16.186 1.00 43.58 . 1 9564 64 . ATOM C CZ ARG E 64 . 91.843 162.313 16.651 1.00 43.26 . 1 9565 64 . ATOM N NH1 ARG E 64 . 92.047 161.363 17.559 1.00 46.06 . 1 9566 64 . ATOM N NH2 ARG E 64 . 92.855 163.079 16.259 1.00 48.47 . 1 9567 65 . ATOM N N LEU E 65 . 87.254 167.168 15.975 1.00 28.63 . 1 9568 65 . ATOM C CA LEU E 65 . 87.420 168.589 16.190 1.00 26.25 . 1 9569 65 . ATOM C C LEU E 65 . 86.514 169.318 15.215 1.00 31.48 . 1 9570 65 . ATOM O O LEU E 65 . 86.987 169.955 14.272 1.00 37.22 . 1 9571 65 . ATOM C CB LEU E 65 . 88.865 168.976 15.929 1.00 22.77 . 1 9572 65 . ATOM C CG LEU E 65 . 89.874 168.415 16.917 1.00 20.24 . 1 9573 65 . ATOM C CD1 LEU E 65 . 91.269 168.591 16.395 1.00 23.09 . 1 9574 65 . ATOM C CD2 LEU E 65 . 89.723 169.123 18.238 1.00 21.77 . 1 9575 66 . ATOM N N ARG E 66 . 85.210 169.233 15.452 1.00 27.87 . 1 9576 66 . ATOM C CA ARG E 66 . 84.226 169.861 14.577 1.00 25.84 . 1 9577 66 . ATOM C C ARG E 66 . 84.341 171.393 14.513 1.00 23.72 . 1 9578 66 . ATOM O O ARG E 66 . 84.509 172.050 15.540 1.00 25.10 . 1 9579 66 . ATOM C CB ARG E 66 . 82.828 169.466 15.030 1.00 28.68 . 1 9580 66 . ATOM C CG ARG E 66 . 82.691 167.999 15.409 1.00 30.40 . 1 9581 66 . ATOM C CD ARG E 66 . 81.330 167.750 16.053 1.00 35.99 . 1 9582 66 . ATOM N NE ARG E 66 . 80.250 168.223 15.187 1.00 38.52 . 1 9583 66 . ATOM C CZ ARG E 66 . 79.648 167.477 14.263 1.00 40.65 . 1 9584 66 . ATOM N NH1 ARG E 66 . 80.003 166.208 14.086 1.00 41.60 . 1 9585 66 . ATOM N NH2 ARG E 66 . 78.739 168.022 13.462 1.00 43.83 . 1 9586 67 . ATOM N N ASN E 67 . 84.273 171.944 13.297 1.00 20.80 . 1 9587 67 . ATOM C CA ASN E 67 . 84.343 173.392 13.047 1.00 23.79 . 1 9588 67 . ATOM C C ASN E 67 . 85.615 174.052 13.610 1.00 29.40 . 1 9589 67 . ATOM O O ASN E 67 . 85.617 175.240 13.960 1.00 33.86 . 1 9590 67 . ATOM C CB ASN E 67 . 83.089 174.073 13.605 1.00 24.01 . 1 9591 67 . ATOM C CG ASN E 67 . 81.808 173.267 13.328 1.00 29.22 . 1 9592 67 . ATOM O OD1 ASN E 67 . 81.536 172.861 12.196 1.00 29.48 . 1 9593 67 . ATOM N ND2 ASN E 67 . 81.029 173.023 14.376 1.00 31.80 . 1 9594 68 . ATOM N N LEU E 68 . 86.710 173.292 13.611 1.00 25.37 . 1 9595 68 . ATOM C CA LEU E 68 . 87.984 173.747 14.146 1.00 23.84 . 1 9596 68 . ATOM C C LEU E 68 . 88.470 175.075 13.595 1.00 26.94 . 1 9597 68 . ATOM O O LEU E 68 . 88.966 175.924 14.341 1.00 27.29 . 1 9598 68 . ATOM C CB LEU E 68 . 89.060 172.677 13.936 1.00 24.67 . 1 9599 68 . ATOM C CG LEU E 68 . 90.466 173.057 14.428 1.00 29.32 . 1 9600 68 . ATOM C CD1 LEU E 68 . 90.476 173.232 15.947 1.00 36.77 . 1 9601 68 . ATOM C CD2 LEU E 68 . 91.462 171.999 14.027 1.00 26.71 . 1 9602 69 . ATOM N N LYS E 69 . 88.352 175.248 12.285 1.00 28.03 . 1 9603 69 . ATOM C CA LYS E 69 . 88.810 176.482 11.661 1.00 24.71 . 1 9604 69 . ATOM C C LYS E 69 . 88.045 177.696 12.162 1.00 25.73 . 1 9605 69 . ATOM O O LYS E 69 . 88.647 178.673 12.620 1.00 25.04 . 1 9606 69 . ATOM C CB LYS E 69 . 88.693 176.417 10.134 1.00 19.61 . 1 9607 69 . ATOM C CG LYS E 69 . 89.881 175.801 9.433 1.00 24.48 . 1 9608 69 . ATOM C CD LYS E 69 . 89.919 176.226 7.953 1.00 32.04 . 1 9609 69 . ATOM C CE LYS E 69 . 90.942 175.413 7.137 1.00 36.38 . 1 9610 69 . ATOM N NZ LYS E 69 . 90.575 173.949 7.067 1.00 39.59 . 1 9611 70 . ATOM N N ALA E 70 . 86.717 177.626 12.054 1.00 26.33 . 1 9612 70 . ATOM C CA ALA E 70 . 85.834 178.713 12.457 1.00 24.01 . 1 9613 70 . ATOM C C ALA E 70 . 85.950 179.018 13.950 1.00 26.68 . 1 9614 70 . ATOM O O ALA E 70 . 85.946 180.184 14.349 1.00 25.19 . 1 9615 70 . ATOM C CB ALA E 70 . 84.403 178.375 12.078 1.00 23.15 . 1 9616 71 . ATOM N N VAL E 71 . 86.064 177.967 14.761 1.00 24.97 . 1 9617 71 . ATOM C CA VAL E 71 . 86.218 178.111 16.205 1.00 23.54 . 1 9618 71 . ATOM C C VAL E 71 . 87.587 178.699 16.572 1.00 27.28 . 1 9619 71 . ATOM O O VAL E 71 . 87.683 179.559 17.455 1.00 32.22 . 1 9620 71 . ATOM C CB VAL E 71 . 86.058 176.768 16.922 1.00 22.04 . 1 9621 71 . ATOM C CG1 VAL E 71 . 86.381 176.920 18.388 1.00 18.08 . 1 9622 71 . ATOM C CG2 VAL E 71 . 84.650 176.259 16.734 1.00 27.66 . 1 9623 72 . ATOM N N ALA E 72 . 88.644 178.244 15.903 1.00 25.75 . 1 9624 72 . ATOM C CA ALA E 72 . 89.983 178.754 16.190 1.00 27.48 . 1 9625 72 . ATOM C C ALA E 72 . 90.152 180.227 15.791 1.00 28.43 . 1 9626 72 . ATOM O O ALA E 72 . 90.780 181.004 16.517 1.00 26.65 . 1 9627 72 . ATOM C CB ALA E 72 . 91.035 177.892 15.498 1.00 26.64 . 1 9628 73 . ATOM N N GLU E 73 . 89.574 180.607 14.653 1.00 26.64 . 1 9629 73 . ATOM C CA GLU E 73 . 89.691 181.971 14.166 1.00 31.12 . 1 9630 73 . ATOM C C GLU E 73 . 88.909 182.972 15.009 1.00 31.50 . 1 9631 73 . ATOM O O GLU E 73 . 89.398 184.083 15.305 1.00 28.86 . 1 9632 73 . ATOM C CB GLU E 73 . 89.285 182.061 12.690 1.00 37.64 . 1 9633 73 . ATOM C CG GLU E 73 . 89.425 183.459 12.066 1.00 45.90 . 1 9634 73 . ATOM C CD GLU E 73 . 90.718 184.202 12.454 1.00 56.47 . 1 9635 73 . ATOM O OE1 GLU E 73 . 91.809 183.571 12.532 1.00 56.22 . 1 9636 73 . ATOM O OE2 GLU E 73 . 90.633 185.434 12.682 1.00 61.98 . 1 9637 74 . ATOM N N ALA E 74 . 87.697 182.585 15.397 1.00 29.39 . 1 9638 74 . ATOM C CA ALA E 74 . 86.866 183.461 16.217 1.00 31.12 . 1 9639 74 . ATOM C C ALA E 74 . 87.589 183.702 17.543 1.00 34.06 . 1 9640 74 . ATOM O O ALA E 74 . 87.648 184.840 18.030 1.00 37.61 . 1 9641 74 . ATOM C CB ALA E 74 . 85.483 182.849 16.454 1.00 21.83 . 1 9642 75 . ATOM N N ASN E 75 . 88.191 182.642 18.088 1.00 31.15 . 1 9643 75 . ATOM C CA ASN E 75 . 88.918 182.735 19.349 1.00 23.76 . 1 9644 75 . ATOM C C ASN E 75 . 90.145 183.596 19.190 1.00 22.01 . 1 9645 75 . ATOM O O ASN E 75 . 90.622 184.190 20.155 1.00 24.05 . 1 9646 75 . ATOM C CB ASN E 75 . 89.281 181.341 19.876 1.00 25.61 . 1 9647 75 . ATOM C CG ASN E 75 . 88.157 180.712 20.716 1.00 23.17 . 1 9648 75 . ATOM O OD1 ASN E 75 . 87.757 181.278 21.736 1.00 19.11 . 1 9649 75 . ATOM N ND2 ASN E 75 . 87.664 179.535 20.300 1.00 10.01 . 1 9650 76 . ATOM N N GLU E 76 . 90.656 183.667 17.966 1.00 26.03 . 1 9651 76 . ATOM C CA GLU E 76 . 91.819 184.500 17.691 1.00 28.77 . 1 9652 76 . ATOM C C GLU E 76 . 91.414 185.947 17.835 1.00 29.27 . 1 9653 76 . ATOM O O GLU E 76 . 92.093 186.730 18.493 1.00 29.47 . 1 9654 76 . ATOM C CB GLU E 76 . 92.351 184.263 16.280 1.00 31.73 . 1 9655 76 . ATOM C CG GLU E 76 . 93.445 183.193 16.195 1.00 39.25 . 1 9656 76 . ATOM C CD GLU E 76 . 94.694 183.529 17.021 1.00 40.95 . 1 9657 76 . ATOM O OE1 GLU E 76 . 94.883 184.715 17.413 1.00 39.31 . 1 9658 76 . ATOM O OE2 GLU E 76 . 95.483 182.588 17.271 1.00 44.32 . 1 9659 77 . ATOM N N LYS E 77 . 90.285 186.282 17.221 1.00 25.97 . 1 9660 77 . ATOM C CA LYS E 77 . 89.766 187.633 17.282 1.00 24.28 . 1 9661 77 . ATOM C C LYS E 77 . 89.399 187.979 18.721 1.00 27.65 . 1 9662 77 . ATOM O O LYS E 77 . 89.664 189.099 19.177 1.00 29.92 . 1 9663 77 . ATOM C CB LYS E 77 . 88.545 187.796 16.368 1.00 21.25 . 1 9664 77 . ATOM C CG LYS E 77 . 88.793 187.390 14.923 1.00 20.66 . 1 9665 77 . ATOM C CD LYS E 77 . 87.853 188.098 13.962 1.00 17.66 . 1 9666 77 . ATOM C CE LYS E 77 . 87.653 187.279 12.701 1.00 19.84 . 1 9667 77 . ATOM N NZ LYS E 77 . 86.929 185.983 13.004 1.00 23.07 . 1 9668 78 . ATOM N N LEU E 78 . 88.816 187.015 19.439 1.00 26.72 . 1 9669 78 . ATOM C CA LEU E 78 . 88.416 187.233 20.825 1.00 24.12 . 1 9670 78 . ATOM C C LEU E 78 . 89.624 187.500 21.690 1.00 23.43 . 1 9671 78 . ATOM O O LEU E 78 . 89.584 188.352 22.587 1.00 25.64 . 1 9672 78 . ATOM C CB LEU E 78 . 87.669 186.026 21.391 1.00 25.71 . 1 9673 78 . ATOM C CG LEU E 78 . 87.378 186.134 22.900 1.00 24.98 . 1 9674 78 . ATOM C CD1 LEU E 78 . 86.535 187.367 23.199 1.00 21.98 . 1 9675 78 . ATOM C CD2 LEU E 78 . 86.686 184.888 23.389 1.00 25.98 . 1 9676 79 . ATOM N N ALA E 79 . 90.695 186.764 21.424 1.00 17.69 . 1 9677 79 . ATOM C CA ALA E 79 . 91.913 186.928 22.191 1.00 13.17 . 1 9678 79 . ATOM C C ALA E 79 . 92.433 188.343 22.049 1.00 13.96 . 1 9679 79 . ATOM O O ALA E 79 . 92.779 188.996 23.032 1.00 19.08 . 1 9680 79 . ATOM C CB ALA E 79 . 92.949 185.938 21.729 1.00 13.49 . 1 9681 80 . ATOM N N ALA E 80 . 92.435 188.840 20.819 1.00 14.04 . 1 9682 80 . ATOM C CA ALA E 80 . 92.940 190.176 20.535 1.00 12.68 . 1 9683 80 . ATOM C C ALA E 80 . 92.117 191.270 21.220 1.00 17.38 . 1 9684 80 . ATOM O O ALA E 80 . 92.674 192.191 21.837 1.00 23.01 . 1 9685 80 . ATOM C CB ALA E 80 . 93.001 190.392 19.029 1.00 8.50 . 1 9686 81 . ATOM N N ALA E 81 . 90.796 191.155 21.110 1.00 18.85 . 1 9687 81 . ATOM C CA ALA E 81 . 89.875 192.096 21.719 1.00 18.36 . 1 9688 81 . ATOM C C ALA E 81 . 90.071 192.132 23.235 1.00 21.07 . 1 9689 81 . ATOM O O ALA E 81 . 90.165 193.205 23.841 1.00 18.80 . 1 9690 81 . ATOM C CB ALA E 81 . 88.456 191.687 21.393 1.00 23.17 . 1 9691 82 . ATOM N N VAL E 82 . 90.144 190.949 23.841 1.00 23.07 . 1 9692 82 . ATOM C CA VAL E 82 . 90.317 190.826 25.287 1.00 26.70 . 1 9693 82 . ATOM C C VAL E 82 . 91.665 191.373 25.734 1.00 28.48 . 1 9694 82 . ATOM O O VAL E 82 . 91.769 192.035 26.770 1.00 31.04 . 1 9695 82 . ATOM C CB VAL E 82 . 90.168 189.357 25.736 1.00 22.91 . 1 9696 82 . ATOM C CG1 VAL E 82 . 90.478 189.214 27.205 1.00 16.05 . 1 9697 82 . ATOM C CG2 VAL E 82 . 88.768 188.890 25.462 1.00 23.31 . 1 9698 83 . ATOM N N ASP E 83 . 92.684 191.111 24.923 1.00 30.57 . 1 9699 83 . ATOM C CA ASP E 83 . 94.041 191.561 25.195 1.00 31.34 . 1 9700 83 . ATOM C C ASP E 83 . 94.048 193.074 25.279 1.00 29.90 . 1 9701 83 . ATOM O O ASP E 83 . 94.544 193.639 26.255 1.00 31.22 . 1 9702 83 . ATOM C CB ASP E 83 . 94.985 191.082 24.080 1.00 31.17 . 1 9703 83 . ATOM C CG ASP E 83 . 96.433 191.524 24.283 1.00 29.23 . 1 9704 83 . ATOM O OD1 ASP E 83 . 96.796 191.976 25.383 1.00 25.61 . 1 9705 83 . ATOM O OD2 ASP E 83 . 97.221 191.400 23.326 1.00 34.62 . 1 9706 84 . ATOM N N GLN E 84 . 93.453 193.717 24.278 1.00 26.06 . 1 9707 84 . ATOM C CA GLN E 84 . 93.411 195.171 24.243 1.00 30.23 . 1 9708 84 . ATOM C C GLN E 84 . 92.665 195.785 25.445 1.00 27.72 . 1 9709 84 . ATOM O O GLN E 84 . 93.101 196.799 25.997 1.00 28.52 . 1 9710 84 . ATOM C CB GLN E 84 . 92.829 195.663 22.916 1.00 33.99 . 1 9711 84 . ATOM C CG GLN E 84 . 93.117 197.131 22.636 1.00 42.19 . 1 9712 84 . ATOM C CD GLN E 84 . 92.045 197.795 21.774 1.00 51.85 . 1 9713 84 . ATOM O OE1 GLN E 84 . 91.621 198.924 22.051 1.00 53.47 . 1 9714 84 . ATOM N NE2 GLN E 84 . 91.616 197.104 20.711 1.00 53.99 . 1 9715 85 . ATOM N N VAL E 85 . 91.572 195.155 25.868 1.00 24.68 . 1 9716 85 . ATOM C CA VAL E 85 . 90.800 195.640 27.011 1.00 21.60 . 1 9717 85 . ATOM C C VAL E 85 . 91.684 195.618 28.270 1.00 24.24 . 1 9718 85 . ATOM O O VAL E 85 . 91.749 196.595 29.037 1.00 19.97 . 1 9719 85 . ATOM C CB VAL E 85 . 89.519 194.778 27.217 1.00 20.82 . 1 9720 85 . ATOM C CG1 VAL E 85 . 88.860 195.064 28.571 1.00 14.62 . 1 9721 85 . ATOM C CG2 VAL E 85 . 88.531 195.068 26.103 1.00 19.16 . 1 9722 86 . ATOM N N VAL E 86 . 92.382 194.506 28.472 1.00 28.97 . 1 9723 86 . ATOM C CA VAL E 86 . 93.261 194.390 29.625 1.00 31.16 . 1 9724 86 . ATOM C C VAL E 86 . 94.334 195.473 29.561 1.00 29.62 . 1 9725 86 . ATOM O O VAL E 86 . 94.605 196.140 30.561 1.00 30.78 . 1 9726 86 . ATOM C CB VAL E 86 . 93.922 193.015 29.694 1.00 27.24 . 1 9727 86 . ATOM C CG1 VAL E 86 . 94.852 192.958 30.888 1.00 21.09 . 1 9728 86 . ATOM C CG2 VAL E 86 . 92.859 191.943 29.800 1.00 21.99 . 1 9729 87 . ATOM N N GLN E 87 . 94.910 195.663 28.374 1.00 27.01 . 1 9730 87 . ATOM C CA GLN E 87 . 95.936 196.682 28.167 1.00 26.85 . 1 9731 87 . ATOM C C GLN E 87 . 95.419 198.067 28.516 1.00 26.47 . 1 9732 87 . ATOM O O GLN E 87 . 96.152 198.869 29.074 1.00 30.12 . 1 9733 87 . ATOM C CB GLN E 87 . 96.432 196.694 26.722 1.00 28.65 . 1 9734 87 . ATOM C CG GLN E 87 . 97.455 195.621 26.386 1.00 40.24 . 1 9735 87 . ATOM C CD GLN E 87 . 97.765 195.554 24.888 1.00 49.49 . 1 9736 87 . ATOM O OE1 GLN E 87 . 97.332 196.413 24.107 1.00 52.28 . 1 9737 87 . ATOM N NE2 GLN E 87 . 98.507 194.520 24.479 1.00 51.10 . 1 9738 88 . ATOM N N ARG E 88 . 94.154 198.341 28.212 1.00 21.11 . 1 9739 88 . ATOM C CA ARG E 88 . 93.567 199.647 28.507 1.00 17.48 . 1 9740 88 . ATOM C C ARG E 88 . 93.220 199.839 29.983 1.00 17.82 . 1 9741 88 . ATOM O O ARG E 88 . 92.631 200.871 30.360 1.00 19.50 . 1 9742 88 . ATOM C CB ARG E 88 . 92.298 199.868 27.671 1.00 23.63 . 1 9743 88 . ATOM C CG ARG E 88 . 92.497 199.802 26.164 1.00 16.65 . 1 9744 88 . ATOM C CD ARG E 88 . 91.411 200.609 25.480 1.00 19.53 . 1 9745 88 . ATOM N NE ARG E 88 . 90.134 199.905 25.409 1.00 25.21 . 1 9746 88 . ATOM C CZ ARG E 88 . 88.984 200.383 25.865 1.00 22.68 . 1 9747 88 . ATOM N NH1 ARG E 88 . 88.938 201.567 26.453 1.00 23.15 . 1 9748 88 . ATOM N NH2 ARG E 88 . 87.864 199.703 25.660 1.00 24.15 . 1 9749 89 . ATOM N N GLY E 89 . 93.555 198.842 30.807 1.00 16.65 . 1 9750 89 . ATOM C CA GLY E 89 . 93.271 198.902 32.235 1.00 13.80 . 1 9751 89 . ATOM C C GLY E 89 . 91.833 198.563 32.628 1.00 19.54 . 1 9752 89 . ATOM O O GLY E 89 . 91.397 198.883 33.738 1.00 19.57 . 1 9753 90 . ATOM N N ARG E 90 . 91.095 197.895 31.743 1.00 20.55 . 1 9754 90 . ATOM C CA ARG E 90 . 89.711 197.551 32.048 1.00 23.52 . 1 9755 90 . ATOM C C ARG E 90 . 89.523 196.064 32.309 1.00 26.14 . 1 9756 90 . ATOM O O ARG E 90 . 90.425 195.253 32.033 1.00 27.67 . 1 9757 90 . ATOM C CB ARG E 90 . 88.774 198.014 30.928 1.00 23.25 . 1 9758 90 . ATOM C CG ARG E 90 . 88.782 199.515 30.695 1.00 17.50 . 1 9759 90 . ATOM C CD ARG E 90 . 87.963 199.879 29.476 1.00 13.60 . 1 9760 90 . ATOM N NE ARG E 90 . 86.541 199.875 29.772 1.00 18.84 . 1 9761 90 . ATOM C CZ ARG E 90 . 85.879 200.944 30.195 1.00 22.45 . 1 9762 90 . ATOM N NH1 ARG E 90 . 86.520 202.089 30.364 1.00 20.79 . 1 9763 90 . ATOM N NH2 ARG E 90 . 84.582 200.878 30.449 1.00 19.92 . 1 9764 91 . ATOM N N PHE E 91 . 88.360 195.734 32.875 1.00 20.89 . 1 9765 91 . ATOM C CA PHE E 91 . 87.960 194.362 33.200 1.00 17.71 . 1 9766 91 . ATOM C C PHE E 91 . 87.233 193.757 32.003 1.00 18.52 . 1 9767 91 . ATOM O O PHE E 91 . 86.229 194.281 31.545 1.00 23.42 . 1 9768 91 . ATOM C CB PHE E 91 . 86.999 194.383 34.412 1.00 15.29 . 1 9769 91 . ATOM C CG PHE E 91 . 86.524 193.017 34.866 1.00 8.18 . 1 9770 91 . ATOM C CD1 PHE E 91 . 85.630 192.283 34.102 1.00 17.84 . 1 9771 91 . ATOM C CD2 PHE E 91 . 86.944 192.482 36.079 1.00 3.81 . 1 9772 91 . ATOM C CE1 PHE E 91 . 85.155 191.030 34.540 1.00 17.98 . 1 9773 91 . ATOM C CE2 PHE E 91 . 86.476 191.236 36.522 1.00 10.07 . 1 9774 91 . ATOM C CZ PHE E 91 . 85.578 190.513 35.747 1.00 16.25 . 1 9775 92 . ATOM N N PRO E 92 . 87.736 192.651 31.471 1.00 18.66 . 1 9776 92 . ATOM C CA PRO E 92 . 87.037 192.066 30.332 1.00 21.76 . 1 9777 92 . ATOM C C PRO E 92 . 85.903 191.141 30.795 1.00 20.89 . 1 9778 92 . ATOM O O PRO E 92 . 86.123 190.192 31.550 1.00 19.38 . 1 9779 92 . ATOM C CB PRO E 92 . 88.147 191.300 29.618 1.00 20.83 . 1 9780 92 . ATOM C CG PRO E 92 . 88.952 190.801 30.740 1.00 15.83 . 1 9781 92 . ATOM C CD PRO E 92 . 89.028 191.987 31.690 1.00 18.94 . 1 9782 93 . ATOM N N LEU E 93 . 84.680 191.496 30.415 1.00 20.53 . 1 9783 93 . ATOM C CA LEU E 93 . 83.498 190.705 30.743 1.00 18.05 . 1 9784 93 . ATOM C C LEU E 93 . 83.024 190.127 29.407 1.00 19.29 . 1 9785 93 . ATOM O O LEU E 93 . 82.508 190.837 28.546 1.00 22.59 . 1 9786 93 . ATOM C CB LEU E 93 . 82.419 191.578 31.409 1.00 12.87 . 1 9787 93 . ATOM C CG LEU E 93 . 81.107 190.920 31.845 1.00 10.08 . 1 9788 93 . ATOM C CD1 LEU E 93 . 81.376 189.802 32.802 1.00 16.31 . 1 9789 93 . ATOM C CD2 LEU E 93 . 80.227 191.930 32.519 1.00 11.94 . 1 9790 94 . ATOM N N VAL E 94 . 83.301 188.846 29.202 1.00 18.91 . 1 9791 94 . ATOM C CA VAL E 94 . 82.947 188.171 27.967 1.00 14.39 . 1 9792 94 . ATOM C C VAL E 94 . 81.602 187.440 28.094 1.00 21.76 . 1 9793 94 . ATOM O O VAL E 94 . 81.396 186.674 29.046 1.00 29.07 . 1 9794 94 . ATOM C CB VAL E 94 . 84.099 187.193 27.562 1.00 6.12 . 1 9795 94 . ATOM C CG1 VAL E 94 . 83.834 186.537 26.242 1.00 7.51 . 1 9796 94 . ATOM C CG2 VAL E 94 . 85.406 187.944 27.469 1.00 4.24 . 1 9797 95 . ATOM N N LEU E 95 . 80.674 187.719 27.170 1.00 19.14 . 1 9798 95 . ATOM C CA LEU E 95 . 79.361 187.065 27.163 1.00 15.67 . 1 9799 95 . ATOM C C LEU E 95 . 79.238 186.077 25.977 1.00 16.73 . 1 9800 95 . ATOM O O LEU E 95 . 79.386 186.460 24.821 1.00 21.02 . 1 9801 95 . ATOM C CB LEU E 95 . 78.254 188.122 27.096 1.00 10.59 . 1 9802 95 . ATOM C CG LEU E 95 . 78.312 189.280 28.092 1.00 6.72 . 1 9803 95 . ATOM C CD1 LEU E 95 . 77.097 190.137 27.895 1.00 9.50 . 1 9804 95 . ATOM C CD2 LEU E 95 . 78.353 188.795 29.512 1.00 2.84 . 1 9805 96 . ATOM N N GLY E 96 . 78.995 184.805 26.271 1.00 19.74 . 1 9806 96 . ATOM C CA GLY E 96 . 78.854 183.806 25.222 1.00 17.07 . 1 9807 96 . ATOM C C GLY E 96 . 77.416 183.453 24.885 1.00 16.99 . 1 9808 96 . ATOM O O GLY E 96 . 76.484 183.978 25.490 1.00 20.30 . 1 9809 97 . ATOM N N GLY E 97 . 77.214 182.500 23.981 1.00 17.86 . 1 9810 97 . ATOM C CA GLY E 97 . 78.304 181.801 23.327 1.00 17.44 . 1 9811 97 . ATOM C C GLY E 97 . 78.628 180.505 24.060 1.00 19.96 . 1 9812 97 . ATOM O O GLY E 97 . 78.569 180.475 25.290 1.00 19.98 . 1 9813 98 . ATOM N N ASP E 98 . 78.935 179.427 23.334 1.00 19.47 . 1 9814 98 . ATOM C CA ASP E 98 . 79.269 178.174 24.001 1.00 18.66 . 1 9815 98 . ATOM C C ASP E 98 . 80.635 178.302 24.675 1.00 20.11 . 1 9816 98 . ATOM O O ASP E 98 . 81.390 179.232 24.392 1.00 13.04 . 1 9817 98 . ATOM C CB ASP E 98 . 79.201 176.971 23.051 1.00 18.23 . 1 9818 98 . ATOM C CG ASP E 98 . 80.169 177.071 21.895 1.00 24.47 . 1 9819 98 . ATOM O OD1 ASP E 98 . 81.399 177.035 22.132 1.00 17.32 . 1 9820 98 . ATOM O OD2 ASP E 98 . 79.689 177.161 20.741 1.00 23.29 . 1 9821 99 . ATOM N N HIS E 99 . 80.968 177.339 25.527 1.00 19.33 . 1 9822 99 . ATOM C CA HIS E 99 . 82.209 177.374 26.284 1.00 20.72 . 1 9823 99 . ATOM C C HIS E 99 . 83.543 177.345 25.534 1.00 23.29 . 1 9824 99 . ATOM O O HIS E 99 . 84.588 177.576 26.142 1.00 21.70 . 1 9825 99 . ATOM C CB HIS E 99 . 82.193 176.290 27.354 1.00 20.40 . 1 9826 99 . ATOM C CG HIS E 99 . 82.699 176.759 28.679 1.00 19.39 . 1 9827 99 . ATOM N ND1 HIS E 99 . 82.269 176.220 29.871 1.00 20.33 . 1 9828 99 . ATOM C CD2 HIS E 99 . 83.580 177.735 29.003 1.00 18.18 . 1 9829 99 . ATOM C CE1 HIS E 99 . 82.864 176.847 30.872 1.00 24.56 . 1 9830 99 . ATOM N NE2 HIS E 99 . 83.663 177.769 30.372 1.00 13.57 . 1 9831 100 . ATOM N N SER E 100 . 83.519 177.077 24.227 1.00 24.72 . 1 9832 100 . ATOM C CA SER E 100 . 84.752 177.042 23.442 1.00 17.84 . 1 9833 100 . ATOM C C SER E 100 . 85.365 178.426 23.366 1.00 16.60 . 1 9834 100 . ATOM O O SER E 100 . 86.510 178.564 22.948 1.00 23.57 . 1 9835 100 . ATOM C CB SER E 100 . 84.505 176.498 22.024 1.00 11.95 . 1 9836 100 . ATOM O OG SER E 100 . 83.965 177.481 21.159 1.00 16.48 . 1 9837 101 . ATOM N N ILE E 101 . 84.610 179.451 23.764 1.00 12.81 . 1 9838 101 . ATOM C CA ILE E 101 . 85.140 180.801 23.713 1.00 16.68 . 1 9839 101 . ATOM C C ILE E 101 . 86.128 181.076 24.817 1.00 15.35 . 1 9840 101 . ATOM O O ILE E 101 . 86.881 182.051 24.733 1.00 18.52 . 1 9841 101 . ATOM C CB ILE E 101 . 84.043 181.895 23.682 1.00 18.62 . 1 9842 101 . ATOM C CG1 ILE E 101 . 83.366 182.020 25.059 1.00 17.89 . 1 9843 101 . ATOM C CG2 ILE E 101 . 83.091 181.624 22.498 1.00 14.67 . 1 9844 101 . ATOM C CD1 ILE E 101 . 82.325 183.122 25.165 1.00 8.28 . 1 9845 102 . ATOM N N ALA E 102 . 86.154 180.201 25.826 1.00 16.27 . 1 9846 102 . ATOM C CA ALA E 102 . 87.091 180.346 26.951 1.00 18.21 . 1 9847 102 . ATOM C C ALA E 102 . 88.514 180.349 26.417 1.00 17.63 . 1 9848 102 . ATOM O O ALA E 102 . 89.375 181.073 26.921 1.00 18.60 . 1 9849 102 . ATOM C CB ALA E 102 . 86.915 179.237 27.955 1.00 11.46 . 1 9850 103 . ATOM N N ILE E 103 . 88.727 179.584 25.347 1.00 17.10 . 1 9851 103 . ATOM C CA ILE E 103 . 90.033 179.493 24.709 1.00 19.19 . 1 9852 103 . ATOM C C ILE E 103 . 90.551 180.879 24.333 1.00 23.57 . 1 9853 103 . ATOM O O ILE E 103 . 91.702 181.217 24.627 1.00 26.34 . 1 9854 103 . ATOM C CB ILE E 103 . 89.987 178.602 23.465 1.00 12.47 . 1 9855 103 . ATOM C CG1 ILE E 103 . 89.693 177.155 23.876 1.00 17.62 . 1 9856 103 . ATOM C CG2 ILE E 103 . 91.316 178.661 22.738 1.00 16.82 . 1 9857 103 . ATOM C CD1 ILE E 103 . 89.558 176.186 22.715 1.00 14.15 . 1 9858 104 . ATOM N N GLY E 104 . 89.681 181.701 23.751 1.00 21.64 . 1 9859 104 . ATOM C CA GLY E 104 . 90.084 183.042 23.353 1.00 22.59 . 1 9860 104 . ATOM C C GLY E 104 . 90.191 184.007 24.513 1.00 23.74 . 1 9861 104 . ATOM O O GLY E 104 . 91.116 184.805 24.567 1.00 26.50 . 1 9862 105 . ATOM N N THR E 105 . 89.261 183.914 25.459 1.00 23.03 . 1 9863 105 . ATOM C CA THR E 105 . 89.257 184.793 26.622 1.00 21.34 . 1 9864 105 . ATOM C C THR E 105 . 90.545 184.605 27.418 1.00 21.84 . 1 9865 105 . ATOM O O THR E 105 . 91.246 185.575 27.710 1.00 27.97 . 1 9866 105 . ATOM C CB THR E 105 . 88.052 184.511 27.555 1.00 22.16 . 1 9867 105 . ATOM O OG1 THR E 105 . 86.822 184.569 26.811 1.00 20.08 . 1 9868 105 . ATOM C CG2 THR E 105 . 88.018 185.531 28.700 1.00 14.22 . 1 9869 106 . ATOM N N LEU E 106 . 90.863 183.359 27.752 1.00 17.94 . 1 9870 106 . ATOM C CA LEU E 106 . 92.072 183.085 28.506 1.00 20.11 . 1 9871 106 . ATOM C C LEU E 106 . 93.327 183.473 27.717 1.00 22.53 . 1 9872 106 . ATOM O O LEU E 106 . 94.333 183.890 28.309 1.00 21.94 . 1 9873 106 . ATOM C CB LEU E 106 . 92.125 181.616 28.914 1.00 19.63 . 1 9874 106 . ATOM C CG LEU E 106 . 91.228 181.198 30.080 1.00 18.55 . 1 9875 106 . ATOM C CD1 LEU E 106 . 91.111 179.651 30.168 1.00 4.34 . 1 9876 106 . ATOM C CD2 LEU E 106 . 91.791 181.806 31.381 1.00 19.15 . 1 9877 107 . ATOM N N ALA E 107 . 93.254 183.367 26.389 1.00 19.89 . 1 9878 107 . ATOM C CA ALA E 107 . 94.394 183.709 25.536 1.00 21.40 . 1 9879 107 . ATOM C C ALA E 107 . 94.736 185.195 25.585 1.00 29.29 . 1 9880 107 . ATOM O O ALA E 107 . 95.900 185.576 25.405 1.00 34.37 . 1 9881 107 . ATOM C CB ALA E 107 . 94.146 183.276 24.096 1.00 15.15 . 1 9882 108 . ATOM N N GLY E 108 . 93.729 186.039 25.811 1.00 27.97 . 1 9883 108 . ATOM C CA GLY E 108 . 93.987 187.467 25.874 1.00 25.47 . 1 9884 108 . ATOM C C GLY E 108 . 94.292 187.965 27.275 1.00 26.60 . 1 9885 108 . ATOM O O GLY E 108 . 94.851 189.042 27.465 1.00 25.37 . 1 9886 109 . ATOM N N VAL E 109 . 93.957 187.149 28.263 1.00 28.20 . 1 9887 109 . ATOM C CA VAL E 109 . 94.149 187.519 29.656 1.00 30.59 . 1 9888 109 . ATOM C C VAL E 109 . 95.415 186.979 30.284 1.00 31.90 . 1 9889 109 . ATOM O O VAL E 109 . 96.168 187.714 30.928 1.00 36.89 . 1 9890 109 . ATOM C CB VAL E 109 . 92.960 187.032 30.514 1.00 26.52 . 1 9891 109 . ATOM C CG1 VAL E 109 . 93.222 187.294 31.985 1.00 28.05 . 1 9892 109 . ATOM C CG2 VAL E 109 . 91.690 187.731 30.079 1.00 27.25 . 1 9893 110 . ATOM N N ALA E 110 . 95.612 185.677 30.129 1.00 29.29 . 1 9894 110 . ATOM C CA ALA E 110 . 96.747 184.993 30.727 1.00 29.99 . 1 9895 110 . ATOM C C ALA E 110 . 98.110 185.664 30.542 1.00 30.85 . 1 9896 110 . ATOM O O ALA E 110 . 98.846 185.837 31.516 1.00 30.67 . 1 9897 110 . ATOM C CB ALA E 110 . 96.780 183.536 30.271 1.00 23.54 . 1 9898 111 . ATOM N N LYS E 111 . 98.413 186.088 29.314 1.00 30.60 . 1 9899 111 . ATOM C CA LYS E 111 . 99.687 186.734 29.005 1.00 28.23 . 1 9900 111 . ATOM C C LYS E 111 . 100.008 187.905 29.938 1.00 28.31 . 1 9901 111 . ATOM O O LYS E 111 . 101.159 188.309 30.049 1.00 34.48 . 1 9902 111 . ATOM C CB LYS E 111 . 99.702 187.221 27.542 1.00 32.99 . 1 9903 111 . ATOM C CG LYS E 111 . 98.564 188.191 27.192 1.00 46.95 . 1 9904 111 . ATOM C CD LYS E 111 . 98.925 189.199 26.088 1.00 47.42 . 1 9905 111 . ATOM C CE LYS E 111 . 99.234 188.514 24.762 1.00 54.19 . 1 9906 111 . ATOM N NZ LYS E 111 . 98.094 187.713 24.197 1.00 63.97 . 1 9907 112 . ATOM N N HIS E 112 . 98.996 188.441 30.616 1.00 25.43 . 1 9908 112 . ATOM C CA HIS E 112 . 99.185 189.586 31.512 1.00 21.12 . 1 9909 112 . ATOM C C HIS E 112 . 99.386 189.256 32.979 1.00 20.34 . 1 9910 112 . ATOM O O HIS E 112 . 99.430 190.158 33.823 1.00 18.76 . 1 9911 112 . ATOM C CB HIS E 112 . 97.994 190.522 31.392 1.00 21.13 . 1 9912 112 . ATOM C CG HIS E 112 . 97.741 190.986 29.998 1.00 24.70 . 1 9913 112 . ATOM N ND1 HIS E 112 . 98.256 192.165 29.503 1.00 25.48 . 1 9914 112 . ATOM C CD2 HIS E 112 . 97.000 190.446 29.003 1.00 26.90 . 1 9915 112 . ATOM C CE1 HIS E 112 . 97.837 192.336 28.262 1.00 31.20 . 1 9916 112 . ATOM N NE2 HIS E 112 . 97.074 191.307 27.936 1.00 34.98 . 1 9917 113 . ATOM N N TYR E 113 . 99.497 187.968 33.287 1.00 19.70 . 1 9918 113 . ATOM C CA TYR E 113 . 99.661 187.529 34.666 1.00 20.27 . 1 9919 113 . ATOM C C TYR E 113 . 100.759 186.494 34.810 1.00 28.00 . 1 9920 113 . ATOM O O TYR E 113 . 100.925 185.602 33.947 1.00 30.34 . 1 9921 113 . ATOM C CB TYR E 113 . 98.354 186.939 35.188 1.00 18.71 . 1 9922 113 . ATOM C CG TYR E 113 . 97.252 187.940 35.274 1.00 18.72 . 1 9923 113 . ATOM C CD1 TYR E 113 . 96.517 188.301 34.145 1.00 23.25 . 1 9924 113 . ATOM C CD2 TYR E 113 . 96.969 188.572 36.476 1.00 19.53 . 1 9925 113 . ATOM C CE1 TYR E 113 . 95.521 189.278 34.219 1.00 20.39 . 1 9926 113 . ATOM C CE2 TYR E 113 . 95.984 189.540 36.562 1.00 18.19 . 1 9927 113 . ATOM C CZ TYR E 113 . 95.262 189.886 35.434 1.00 16.53 . 1 9928 113 . ATOM O OH TYR E 113 . 94.255 190.813 35.550 1.00 17.97 . 1 9929 114 . ATOM N N GLU E 114 . 101.499 186.613 35.912 1.00 26.06 . 1 9930 114 . ATOM C CA GLU E 114 . 102.585 185.696 36.210 1.00 28.95 . 1 9931 114 . ATOM C C GLU E 114 . 102.023 184.314 36.490 1.00 30.83 . 1 9932 114 . ATOM O O GLU E 114 . 102.555 183.314 36.005 1.00 32.85 . 1 9933 114 . ATOM C CB GLU E 114 . 103.403 186.189 37.411 1.00 36.94 . 1 9934 114 . ATOM C CG GLU E 114 . 103.871 187.650 37.337 1.00 48.17 . 1 9935 114 . ATOM C CD GLU E 114 . 104.362 188.091 35.939 1.00 56.15 . 1 9936 114 . ATOM O OE1 GLU E 114 . 105.206 187.388 35.331 1.00 59.35 . 1 9937 114 . ATOM O OE2 GLU E 114 . 103.896 189.155 35.452 1.00 60.76 . 1 9938 115 . ATOM N N ARG E 115 . 100.921 184.282 37.241 1.00 31.56 . 1 9939 115 . ATOM C CA ARG E 115 . 100.243 183.043 37.620 1.00 32.61 . 1 9940 115 . ATOM C C ARG E 115 . 98.722 183.197 37.645 1.00 30.42 . 1 9941 115 . ATOM O O ARG E 115 . 98.121 183.349 38.720 1.00 27.46 . 1 9942 115 . ATOM C CB ARG E 115 . 100.707 182.611 39.008 1.00 32.33 . 1 9943 115 . ATOM C CG ARG E 115 . 102.198 182.444 39.124 1.00 36.54 . 1 9944 115 . ATOM C CD ARG E 115 . 102.598 182.228 40.563 1.00 37.16 . 1 9945 115 . ATOM N NE ARG E 115 . 102.153 183.322 41.420 1.00 40.18 . 1 9946 115 . ATOM C CZ ARG E 115 . 102.622 184.558 41.350 1.00 40.77 . 1 9947 115 . ATOM N NH1 ARG E 115 . 103.551 184.863 40.458 1.00 47.53 . 1 9948 115 . ATOM N NH2 ARG E 115 . 102.183 185.480 42.191 1.00 36.97 . 1 9949 116 . ATOM N N LEU E 116 . 98.095 183.166 36.471 1.00 24.16 . 1 9950 116 . ATOM C CA LEU E 116 . 96.643 183.296 36.417 1.00 22.95 . 1 9951 116 . ATOM C C LEU E 116 . 95.913 182.022 36.894 1.00 26.60 . 1 9952 116 . ATOM O O LEU E 116 . 96.201 180.897 36.437 1.00 20.68 . 1 9953 116 . ATOM C CB LEU E 116 . 96.179 183.658 35.004 1.00 19.86 . 1 9954 116 . ATOM C CG LEU E 116 . 94.661 183.808 34.793 1.00 20.98 . 1 9955 116 . ATOM C CD1 LEU E 116 . 94.159 185.083 35.450 1.00 22.63 . 1 9956 116 . ATOM C CD2 LEU E 116 . 94.319 183.809 33.304 1.00 20.65 . 1 9957 117 . ATOM N N GLY E 117 . 95.011 182.204 37.856 1.00 22.93 . 1 9958 117 . ATOM C CA GLY E 117 . 94.227 181.094 38.338 1.00 18.89 . 1 9959 117 . ATOM C C GLY E 117 . 92.940 181.085 37.543 1.00 20.92 . 1 9960 117 . ATOM O O GLY E 117 . 92.639 182.041 36.821 1.00 23.23 . 1 9961 118 . ATOM N N VAL E 118 . 92.176 180.007 37.668 1.00 22.56 . 1 9962 118 . ATOM C CA VAL E 118 . 90.908 179.874 36.966 1.00 17.54 . 1 9963 118 . ATOM C C VAL E 118 . 89.882 179.131 37.808 1.00 16.43 . 1 9964 118 . ATOM O O VAL E 118 . 90.190 178.081 38.392 1.00 15.38 . 1 9965 118 . ATOM C CB VAL E 118 . 91.072 179.089 35.620 1.00 15.22 . 1 9966 118 . ATOM C CG1 VAL E 118 . 89.733 178.897 34.937 1.00 11.29 . 1 9967 118 . ATOM C CG2 VAL E 118 . 91.980 179.835 34.690 1.00 17.38 . 1 9968 119 . ATOM N N ILE E 119 . 88.695 179.724 37.937 1.00 14.03 . 1 9969 119 . ATOM C CA ILE E 119 . 87.594 179.066 38.628 1.00 13.25 . 1 9970 119 . ATOM C C ILE E 119 . 86.656 178.651 37.490 1.00 11.59 . 1 9971 119 . ATOM O O ILE E 119 . 86.145 179.493 36.747 1.00 6.50 . 1 9972 119 . ATOM C CB ILE E 119 . 86.853 179.974 39.648 1.00 13.12 . 1 9973 119 . ATOM C CG1 ILE E 119 . 87.765 180.280 40.835 1.00 9.67 . 1 9974 119 . ATOM C CG2 ILE E 119 . 85.581 179.246 40.178 1.00 13.49 . 1 9975 119 . ATOM C CD1 ILE E 119 . 87.148 181.212 41.860 1.00 12.96 . 1 9976 120 . ATOM N N TRP E 120 . 86.503 177.341 37.308 1.00 14.15 . 1 9977 120 . ATOM C CA TRP E 120 . 85.656 176.800 36.256 1.00 13.77 . 1 9978 120 . ATOM C C TRP E 120 . 84.363 176.271 36.900 1.00 18.89 . 1 9979 120 . ATOM O O TRP E 120 . 84.335 175.161 37.444 1.00 19.96 . 1 9980 120 . ATOM C CB TRP E 120 . 86.424 175.691 35.546 1.00 12.76 . 1 9981 120 . ATOM C CG TRP E 120 . 85.996 175.404 34.148 1.00 13.14 . 1 9982 120 . ATOM C CD1 TRP E 120 . 85.042 174.511 33.747 1.00 16.91 . 1 9983 120 . ATOM C CD2 TRP E 120 . 86.533 175.978 32.953 1.00 12.36 . 1 9984 120 . ATOM N NE1 TRP E 120 . 84.956 174.494 32.380 1.00 14.05 . 1 9985 120 . ATOM C CE2 TRP E 120 . 85.859 175.387 31.865 1.00 10.47 . 1 9986 120 . ATOM C CE3 TRP E 120 . 87.522 176.937 32.695 1.00 7.70 . 1 9987 120 . ATOM C CZ2 TRP E 120 . 86.134 175.721 30.539 1.00 7.29 . 1 9988 120 . ATOM C CZ3 TRP E 120 . 87.797 177.266 31.382 1.00 5.88 . 1 9989 120 . ATOM C CH2 TRP E 120 . 87.103 176.657 30.316 1.00 7.27 . 1 9990 121 . ATOM N N TYR E 121 . 83.330 177.121 36.882 1.00 16.74 . 1 9991 121 . ATOM C CA TYR E 121 . 81.991 176.847 37.434 1.00 18.36 . 1 9992 121 . ATOM C C TYR E 121 . 81.217 176.133 36.320 1.00 17.17 . 1 9993 121 . ATOM O O TYR E 121 . 80.725 176.770 35.376 1.00 15.04 . 1 9994 121 . ATOM C CB TYR E 121 . 81.342 178.189 37.778 1.00 18.63 . 1 9995 121 . ATOM C CG TYR E 121 . 80.287 178.144 38.842 1.00 15.28 . 1 9996 121 . ATOM C CD1 TYR E 121 . 78.948 177.965 38.507 1.00 15.39 . 1 9997 121 . ATOM C CD2 TYR E 121 . 80.612 178.380 40.173 1.00 13.57 . 1 9998 121 . ATOM C CE1 TYR E 121 . 77.958 178.033 39.458 1.00 17.10 . 1 9999 121 . ATOM C CE2 TYR E 121 . 79.618 178.455 41.150 1.00 16.14 . 1 10000 121 . ATOM C CZ TYR E 121 . 78.292 178.278 40.775 1.00 13.65 . 1 10001 121 . ATOM O OH TYR E 121 . 77.296 178.338 41.706 1.00 10.37 . 1 10002 122 . ATOM N N ASP E 122 . 81.020 174.828 36.468 1.00 18.11 . 1 10003 122 . ATOM C CA ASP E 122 . 80.419 174.059 35.368 1.00 17.30 . 1 10004 122 . ATOM C C ASP E 122 . 79.972 172.674 35.828 1.00 14.60 . 1 10005 122 . ATOM O O ASP E 122 . 80.461 172.136 36.815 1.00 17.53 . 1 10006 122 . ATOM C CB ASP E 122 . 81.554 173.841 34.344 1.00 18.98 . 1 10007 122 . ATOM C CG ASP E 122 . 81.096 173.749 32.919 1.00 21.76 . 1 10008 122 . ATOM O OD1 ASP E 122 . 80.137 173.008 32.612 1.00 23.16 . 1 10009 122 . ATOM O OD2 ASP E 122 . 81.775 174.390 32.084 1.00 13.43 . 1 10010 123 . ATOM N N ALA E 123 . 79.097 172.076 35.045 1.00 12.36 . 1 10011 123 . ATOM C CA ALA E 123 . 78.632 170.730 35.298 1.00 12.97 . 1 10012 123 . ATOM C C ALA E 123 . 79.666 169.775 34.694 1.00 11.48 . 1 10013 123 . ATOM O O ALA E 123 . 79.770 168.616 35.086 1.00 12.77 . 1 10014 123 . ATOM C CB ALA E 123 . 77.289 170.529 34.610 1.00 14.79 . 1 10015 124 . ATOM N N HIS E 124 . 80.424 170.293 33.732 1.00 15.56 . 1 10016 124 . ATOM C CA HIS E 124 . 81.420 169.528 33.005 1.00 18.44 . 1 10017 124 . ATOM C C HIS E 124 . 82.816 169.989 33.334 1.00 20.27 . 1 10018 124 . ATOM O O HIS E 124 . 82.984 171.016 34.004 1.00 20.82 . 1 10019 124 . ATOM C CB HIS E 124 . 81.185 169.687 31.513 1.00 19.23 . 1 10020 124 . ATOM C CG HIS E 124 . 79.762 169.488 31.110 1.00 17.71 . 1 10021 124 . ATOM N ND1 HIS E 124 . 78.877 170.534 30.991 1.00 19.94 . 1 10022 124 . ATOM C CD2 HIS E 124 . 79.068 168.372 30.801 1.00 12.90 . 1 10023 124 . ATOM C CE1 HIS E 124 . 77.698 170.075 30.620 1.00 15.54 . 1 10024 124 . ATOM N NE2 HIS E 124 . 77.786 168.764 30.496 1.00 15.51 . 1 10025 125 . ATOM N N GLY E 125 . 83.804 169.214 32.868 1.00 20.26 . 1 10026 125 . ATOM C CA GLY E 125 . 85.209 169.525 33.097 1.00 23.39 . 1 10027 125 . ATOM C C GLY E 125 . 85.836 170.270 31.930 1.00 22.52 . 1 10028 125 . ATOM O O GLY E 125 . 86.769 171.052 32.096 1.00 24.36 . 1 10029 126 . ATOM N N ASP E 126 . 85.310 170.033 30.739 1.00 21.11 . 1 10030 126 . ATOM C CA ASP E 126 . 85.813 170.692 29.548 1.00 22.07 . 1 10031 126 . ATOM C C ASP E 126 . 87.305 170.469 29.329 1.00 21.25 . 1 10032 126 . ATOM O O ASP E 126 . 88.002 171.322 28.791 1.00 23.62 . 1 10033 126 . ATOM C CB ASP E 126 . 85.478 172.192 29.588 1.00 18.51 . 1 10034 126 . ATOM C CG ASP E 126 . 83.988 172.462 29.482 1.00 14.13 . 1 10035 126 . ATOM O OD1 ASP E 126 . 83.250 171.597 28.968 1.00 24.24 . 1 10036 126 . ATOM O OD2 ASP E 126 . 83.535 173.535 29.916 1.00 18.53 . 1 10037 127 . ATOM N N VAL E 127 . 87.764 169.281 29.705 1.00 23.28 . 1 10038 127 . ATOM C CA VAL E 127 . 89.162 168.888 29.570 1.00 16.51 . 1 10039 127 . ATOM C C VAL E 127 . 89.351 167.705 28.603 1.00 14.57 . 1 10040 127 . ATOM O O VAL E 127 . 90.181 166.833 28.824 1.00 11.15 . 1 10041 127 . ATOM C CB VAL E 127 . 89.782 168.559 30.957 1.00 13.30 . 1 10042 127 . ATOM C CG1 VAL E 127 . 89.990 169.824 31.753 1.00 6.50 . 1 10043 127 . ATOM C CG2 VAL E 127 . 88.881 167.590 31.739 1.00 9.46 . 1 10044 128 . ATOM N N ASN E 128 . 88.558 167.669 27.539 1.00 14.63 . 1 10045 128 . ATOM C CA ASN E 128 . 88.676 166.609 26.542 1.00 17.65 . 1 10046 128 . ATOM C C ASN E 128 . 89.614 167.044 25.440 1.00 21.00 . 1 10047 128 . ATOM O O ASN E 128 . 89.877 168.241 25.268 1.00 21.76 . 1 10048 128 . ATOM C CB ASN E 128 . 87.321 166.277 25.902 1.00 16.70 . 1 10049 128 . ATOM C CG ASN E 128 . 86.636 165.085 26.550 1.00 18.32 . 1 10050 128 . ATOM O OD1 ASN E 128 . 87.280 164.161 27.034 1.00 17.85 . 1 10051 128 . ATOM N ND2 ASN E 128 . 85.322 165.101 26.551 1.00 18.25 . 1 10052 129 . ATOM N N THR E 129 . 90.104 166.050 24.695 1.00 24.49 . 1 10053 129 . ATOM C CA THR E 129 . 90.996 166.260 23.552 1.00 19.57 . 1 10054 129 . ATOM C C THR E 129 . 90.358 165.512 22.393 1.00 18.23 . 1 10055 129 . ATOM O O THR E 129 . 89.388 164.796 22.595 1.00 15.67 . 1 10056 129 . ATOM C CB THR E 129 . 92.391 165.668 23.779 1.00 16.07 . 1 10057 129 . ATOM O OG1 THR E 129 . 92.279 164.253 23.999 1.00 21.45 . 1 10058 129 . ATOM C CG2 THR E 129 . 93.068 166.337 24.960 1.00 9.66 . 1 10059 130 . ATOM N N ALA E 130 . 90.911 165.668 21.192 1.00 22.43 . 1 10060 130 . ATOM C CA ALA E 130 . 90.373 164.998 20.017 1.00 27.27 . 1 10061 130 . ATOM C C ALA E 130 . 90.379 163.496 20.266 1.00 30.24 . 1 10062 130 . ATOM O O ALA E 130 . 89.518 162.770 19.762 1.00 30.42 . 1 10063 130 . ATOM C CB ALA E 130 . 91.198 165.340 18.798 1.00 29.27 . 1 10064 131 . ATOM N N GLU E 131 . 91.332 163.044 21.076 1.00 28.84 . 1 10065 131 . ATOM C CA GLU E 131 . 91.446 161.629 21.412 1.00 35.13 . 1 10066 131 . ATOM C C GLU E 131 . 90.421 161.149 22.459 1.00 33.57 . 1 10067 131 . ATOM O O GLU E 131 . 89.891 160.036 22.346 1.00 35.61 . 1 10068 131 . ATOM C CB GLU E 131 . 92.857 161.296 21.907 1.00 40.00 . 1 10069 131 . ATOM C CG GLU E 131 . 93.927 161.261 20.830 1.00 46.00 . 1 10070 131 . ATOM C CD GLU E 131 . 94.369 162.645 20.376 1.00 52.39 . 1 10071 131 . ATOM O OE1 GLU E 131 . 94.332 163.593 21.203 1.00 52.97 . 1 10072 131 . ATOM O OE2 GLU E 131 . 94.772 162.777 19.194 1.00 54.28 . 1 10073 132 . ATOM N N THR E 132 . 90.158 161.968 23.478 1.00 26.31 . 1 10074 132 . ATOM C CA THR E 132 . 89.218 161.584 24.526 1.00 22.27 . 1 10075 132 . ATOM C C THR E 132 . 87.785 162.058 24.306 1.00 26.79 . 1 10076 132 . ATOM O O THR E 132 . 86.854 161.542 24.927 1.00 23.78 . 1 10077 132 . ATOM C CB THR E 132 . 89.666 162.102 25.896 1.00 19.73 . 1 10078 132 . ATOM O OG1 THR E 132 . 89.701 163.532 25.874 1.00 22.84 . 1 10079 132 . ATOM C CG2 THR E 132 . 91.038 161.579 26.234 1.00 23.86 . 1 10080 133 . ATOM N N SER E 133 . 87.603 163.038 23.425 1.00 30.10 . 1 10081 133 . ATOM C CA SER E 133 . 86.280 163.586 23.169 1.00 24.79 . 1 10082 133 . ATOM C C SER E 133 . 85.335 162.582 22.570 1.00 24.60 . 1 10083 133 . ATOM O O SER E 133 . 85.627 161.960 21.557 1.00 29.47 . 1 10084 133 . ATOM C CB SER E 133 . 86.354 164.800 22.255 1.00 25.48 . 1 10085 133 . ATOM O OG SER E 133 . 85.052 165.258 21.957 1.00 32.90 . 1 10086 134 . ATOM N N PRO E 134 . 84.183 162.397 23.206 1.00 23.93 . 1 10087 134 . ATOM C CA PRO E 134 . 83.170 161.462 22.730 1.00 20.25 . 1 10088 134 . ATOM C C PRO E 134 . 82.250 162.113 21.691 1.00 24.16 . 1 10089 134 . ATOM O O PRO E 134 . 81.483 161.425 21.002 1.00 24.48 . 1 10090 134 . ATOM C CB PRO E 134 . 82.388 161.176 24.001 1.00 20.55 . 1 10091 134 . ATOM C CG PRO E 134 . 82.375 162.516 24.663 1.00 20.89 . 1 10092 134 . ATOM C CD PRO E 134 . 83.819 162.934 24.530 1.00 24.84 . 1 10093 135 . ATOM N N SER E 135 . 82.317 163.438 21.586 1.00 24.06 . 1 10094 135 . ATOM C CA SER E 135 . 81.444 164.175 20.674 1.00 24.39 . 1 10095 135 . ATOM C C SER E 135 . 82.143 164.926 19.554 1.00 26.74 . 1 10096 135 . ATOM O O SER E 135 . 81.574 165.135 18.476 1.00 31.40 . 1 10097 135 . ATOM C CB SER E 135 . 80.628 165.183 21.477 1.00 23.60 . 1 10098 135 . ATOM O OG SER E 135 . 81.490 166.123 22.108 1.00 16.91 . 1 10099 136 . ATOM N N GLY E 136 . 83.361 165.371 19.831 1.00 24.56 . 1 10100 136 . ATOM C CA GLY E 136 . 84.093 166.138 18.847 1.00 22.83 . 1 10101 136 . ATOM C C GLY E 136 . 83.703 167.596 18.983 1.00 16.95 . 1 10102 136 . ATOM O O GLY E 136 . 84.106 168.435 18.170 1.00 17.73 . 1 10103 137 . ATOM N N ASN E 137 . 82.893 167.898 19.996 1.00 13.42 . 1 10104 137 . ATOM C CA ASN E 137 . 82.467 169.272 20.233 1.00 16.55 . 1 10105 137 . ATOM C C ASN E 137 . 83.553 170.038 20.987 1.00 20.20 . 1 10106 137 . ATOM O O ASN E 137 . 83.833 169.753 22.155 1.00 22.89 . 1 10107 137 . ATOM C CB ASN E 137 . 81.170 169.326 21.042 1.00 16.32 . 1 10108 137 . ATOM C CG ASN E 137 . 79.990 168.749 20.308 1.00 24.18 . 1 10109 137 . ATOM O OD1 ASN E 137 . 79.884 168.845 19.078 1.00 27.82 . 1 10110 137 . ATOM N ND2 ASN E 137 . 79.076 168.147 21.067 1.00 20.01 . 1 10111 138 . ATOM N N ILE E 138 . 84.115 171.049 20.335 1.00 17.18 . 1 10112 138 . ATOM C CA ILE E 138 . 85.171 171.837 20.939 1.00 19.60 . 1 10113 138 . ATOM C C ILE E 138 . 84.825 172.499 22.279 1.00 19.08 . 1 10114 138 . ATOM O O ILE E 138 . 85.710 172.737 23.095 1.00 17.79 . 1 10115 138 . ATOM C CB ILE E 138 . 85.750 172.846 19.915 1.00 19.58 . 1 10116 138 . ATOM C CG1 ILE E 138 . 86.390 172.070 18.755 1.00 18.04 . 1 10117 138 . ATOM C CG2 ILE E 138 . 86.823 173.746 20.570 1.00 16.15 . 1 10118 138 . ATOM C CD1 ILE E 138 . 86.968 172.970 17.653 1.00 16.66 . 1 10119 139 . ATOM N N HIS E 139 . 83.541 172.691 22.564 1.00 23.26 . 1 10120 139 . ATOM C CA HIS E 139 . 83.172 173.329 23.835 1.00 24.52 . 1 10121 139 . ATOM C C HIS E 139 . 83.478 172.412 24.998 1.00 19.70 . 1 10122 139 . ATOM O O HIS E 139 . 83.416 172.817 26.156 1.00 15.59 . 1 10123 139 . ATOM C CB HIS E 139 . 81.707 173.791 23.875 1.00 23.80 . 1 10124 139 . ATOM C CG HIS E 139 . 80.726 172.681 24.056 1.00 27.17 . 1 10125 139 . ATOM N ND1 HIS E 139 . 79.580 172.823 24.807 1.00 26.07 . 1 10126 139 . ATOM C CD2 HIS E 139 . 80.701 171.423 23.560 1.00 25.27 . 1 10127 139 . ATOM C CE1 HIS E 139 . 78.887 171.700 24.760 1.00 26.80 . 1 10128 139 . ATOM N NE2 HIS E 139 . 79.547 170.836 24.008 1.00 24.16 . 1 10129 140 . ATOM N N GLY E 140 . 83.835 171.178 24.669 1.00 19.66 . 1 10130 140 . ATOM C CA GLY E 140 . 84.185 170.206 25.684 1.00 19.40 . 1 10131 140 . ATOM C C GLY E 140 . 85.692 170.091 25.829 1.00 19.78 . 1 10132 140 . ATOM O O GLY E 140 . 86.172 169.190 26.529 1.00 16.49 . 1 10133 141 . ATOM N N MET E 141 . 86.423 171.044 25.232 1.00 20.00 . 1 10134 141 . ATOM C CA MET E 141 . 87.887 171.067 25.246 1.00 16.38 . 1 10135 141 . ATOM C C MET E 141 . 88.633 172.333 25.700 1.00 20.58 . 1 10136 141 . ATOM O O MET E 141 . 89.846 172.272 25.928 1.00 23.00 . 1 10137 141 . ATOM C CB MET E 141 . 88.400 170.765 23.840 1.00 11.55 . 1 10138 141 . ATOM C CG MET E 141 . 87.826 169.549 23.192 1.00 15.10 . 1 10139 141 . ATOM S SD MET E 141 . 88.396 169.372 21.501 1.00 22.23 . 1 10140 141 . ATOM C CE MET E 141 . 87.456 167.962 20.928 1.00 9.30 . 1 10141 142 . ATOM N N PRO E 142 . 87.942 173.484 25.864 1.00 22.84 . 1 10142 142 . ATOM C CA PRO E 142 . 88.621 174.722 26.272 1.00 20.00 . 1 10143 142 . ATOM C C PRO E 142 . 89.567 174.746 27.468 1.00 17.63 . 1 10144 142 . ATOM O O PRO E 142 . 90.550 175.479 27.450 1.00 16.93 . 1 10145 142 . ATOM C CB PRO E 142 . 87.461 175.692 26.455 1.00 18.26 . 1 10146 142 . ATOM C CG PRO E 142 . 86.381 174.829 26.888 1.00 20.18 . 1 10147 142 . ATOM C CD PRO E 142 . 86.486 173.689 25.932 1.00 17.86 . 1 10148 143 . ATOM N N LEU E 143 . 89.260 173.995 28.519 1.00 15.21 . 1 10149 143 . ATOM C CA LEU E 143 . 90.129 173.982 29.700 1.00 15.48 . 1 10150 143 . ATOM C C LEU E 143 . 91.427 173.227 29.434 1.00 18.42 . 1 10151 143 . ATOM O O LEU E 143 . 92.509 173.703 29.780 1.00 19.19 . 1 10152 143 . ATOM C CB LEU E 143 . 89.401 173.406 30.923 1.00 6.99 . 1 10153 143 . ATOM C CG LEU E 143 . 90.133 173.461 32.276 1.00 8.76 . 1 10154 143 . ATOM C CD1 LEU E 143 . 90.632 174.891 32.611 1.00 6.18 . 1 10155 143 . ATOM C CD2 LEU E 143 . 89.204 172.939 33.358 1.00 1.19 . 1 10156 144 . ATOM N N ALA E 144 . 91.316 172.059 28.806 1.00 21.28 . 1 10157 144 . ATOM C CA ALA E 144 . 92.493 171.271 28.463 1.00 22.09 . 1 10158 144 . ATOM C C ALA E 144 . 93.351 172.079 27.473 1.00 21.55 . 1 10159 144 . ATOM O O ALA E 144 . 94.562 172.225 27.671 1.00 18.49 . 1 10160 144 . ATOM C CB ALA E 144 . 92.087 169.943 27.855 1.00 18.73 . 1 10161 145 . ATOM N N ALA E 145 . 92.707 172.645 26.447 1.00 20.30 . 1 10162 145 . ATOM C CA ALA E 145 . 93.399 173.449 25.435 1.00 18.78 . 1 10163 145 . ATOM C C ALA E 145 . 94.136 174.603 26.070 1.00 20.70 . 1 10164 145 . ATOM O O ALA E 145 . 95.252 174.923 25.671 1.00 27.68 . 1 10165 145 . ATOM C CB ALA E 145 . 92.432 173.965 24.404 1.00 19.78 . 1 10166 146 . ATOM N N SER E 146 . 93.514 175.222 27.064 1.00 24.67 . 1 10167 146 . ATOM C CA SER E 146 . 94.138 176.334 27.772 1.00 27.54 . 1 10168 146 . ATOM C C SER E 146 . 95.293 175.854 28.649 1.00 27.22 . 1 10169 146 . ATOM O O SER E 146 . 96.218 176.609 28.937 1.00 29.46 . 1 10170 146 . ATOM C CB SER E 146 . 93.100 177.091 28.587 1.00 22.69 . 1 10171 146 . ATOM O OG SER E 146 . 92.201 177.721 27.698 1.00 16.22 . 1 10172 147 . ATOM N N LEU E 147 . 95.243 174.590 29.046 1.00 20.23 . 1 10173 147 . ATOM C CA LEU E 147 . 96.296 174.014 29.859 1.00 21.48 . 1 10174 147 . ATOM C C LEU E 147 . 97.437 173.521 28.962 1.00 24.04 . 1 10175 147 . ATOM O O LEU E 147 . 98.449 172.992 29.439 1.00 24.04 . 1 10176 147 . ATOM C CB LEU E 147 . 95.742 172.860 30.697 1.00 16.39 . 1 10177 147 . ATOM C CG LEU E 147 . 94.863 173.255 31.886 1.00 13.68 . 1 10178 147 . ATOM C CD1 LEU E 147 . 94.171 172.011 32.505 1.00 7.93 . 1 10179 147 . ATOM C CD2 LEU E 147 . 95.715 173.994 32.917 1.00 10.69 . 1 10180 148 . ATOM N N GLY E 148 . 97.257 173.695 27.655 1.00 23.55 . 1 10181 148 . ATOM C CA GLY E 148 . 98.255 173.279 26.678 1.00 21.87 . 1 10182 148 . ATOM C C GLY E 148 . 98.010 171.899 26.089 1.00 24.94 . 1 10183 148 . ATOM O O GLY E 148 . 98.856 171.354 25.389 1.00 27.53 . 1 10184 149 . ATOM N N PHE E 149 . 96.834 171.338 26.336 1.00 23.37 . 1 10185 149 . ATOM C CA PHE E 149 . 96.530 170.004 25.856 1.00 19.05 . 1 10186 149 . ATOM C C PHE E 149 . 95.483 169.919 24.766 1.00 24.12 . 1 10187 149 . ATOM O O PHE E 149 . 94.280 170.044 25.011 1.00 24.30 . 1 10188 149 . ATOM C CB PHE E 149 . 96.142 169.111 27.026 1.00 15.84 . 1 10189 149 . ATOM C CG PHE E 149 . 97.205 169.006 28.058 1.00 9.56 . 1 10190 149 . ATOM C CD1 PHE E 149 . 98.197 168.035 27.959 1.00 11.32 . 1 10191 149 . ATOM C CD2 PHE E 149 . 97.250 169.905 29.114 1.00 16.90 . 1 10192 149 . ATOM C CE1 PHE E 149 . 99.241 167.957 28.906 1.00 6.23 . 1 10193 149 . ATOM C CE2 PHE E 149 . 98.279 169.846 30.069 1.00 19.46 . 1 10194 149 . ATOM C CZ PHE E 149 . 99.277 168.868 29.961 1.00 15.95 . 1 10195 150 . ATOM N N GLY E 150 . 95.957 169.677 23.552 1.00 28.35 . 1 10196 150 . ATOM C CA GLY E 150 . 95.057 169.545 22.431 1.00 28.91 . 1 10197 150 . ATOM C C GLY E 150 . 95.672 169.960 21.117 1.00 30.54 . 1 10198 150 . ATOM O O GLY E 150 . 96.892 170.137 20.997 1.00 28.74 . 1 10199 151 . ATOM N N HIS E 151 . 94.798 170.114 20.126 1.00 31.60 . 1 10200 151 . ATOM C CA HIS E 151 . 95.205 170.515 18.797 1.00 29.78 . 1 10201 151 . ATOM C C HIS E 151 . 95.859 171.887 18.867 1.00 29.87 . 1 10202 151 . ATOM O O HIS E 151 . 95.363 172.789 19.541 1.00 28.96 . 1 10203 151 . ATOM C CB HIS E 151 . 94.001 170.543 17.866 1.00 29.25 . 1 10204 151 . ATOM C CG HIS E 151 . 94.373 170.636 16.425 1.00 27.73 . 1 10205 151 . ATOM N ND1 HIS E 151 . 94.881 171.788 15.866 1.00 19.47 . 1 10206 151 . ATOM C CD2 HIS E 151 . 94.343 169.713 15.433 1.00 23.17 . 1 10207 151 . ATOM C CE1 HIS E 151 . 95.152 171.572 14.592 1.00 25.43 . 1 10208 151 . ATOM N NE2 HIS E 151 . 94.835 170.321 14.304 1.00 26.82 . 1 10209 152 . ATOM N N PRO E 152 . 97.013 172.044 18.203 1.00 31.66 . 1 10210 152 . ATOM C CA PRO E 152 . 97.777 173.290 18.166 1.00 28.17 . 1 10211 152 . ATOM C C PRO E 152 . 96.968 174.488 17.695 1.00 24.32 . 1 10212 152 . ATOM O O PRO E 152 . 97.239 175.621 18.091 1.00 23.68 . 1 10213 152 . ATOM C CB PRO E 152 . 98.934 172.953 17.222 1.00 26.20 . 1 10214 152 . ATOM C CG PRO E 152 . 98.372 171.891 16.350 1.00 31.03 . 1 10215 152 . ATOM C CD PRO E 152 . 97.658 171.030 17.356 1.00 34.94 . 1 10216 153 . ATOM N N ALA E 153 . 95.970 174.238 16.856 1.00 26.43 . 1 10217 153 . ATOM C CA ALA E 153 . 95.101 175.319 16.376 1.00 26.80 . 1 10218 153 . ATOM C C ALA E 153 . 94.361 175.957 17.549 1.00 29.65 . 1 10219 153 . ATOM O O ALA E 153 . 93.966 177.129 17.487 1.00 33.66 . 1 10220 153 . ATOM C CB ALA E 153 . 94.098 174.802 15.357 1.00 21.62 . 1 10221 154 . ATOM N N LEU E 154 . 94.199 175.184 18.622 1.00 26.52 . 1 10222 154 . ATOM C CA LEU E 154 . 93.517 175.654 19.807 1.00 22.73 . 1 10223 154 . ATOM C C LEU E 154 . 94.478 176.037 20.924 1.00 26.85 . 1 10224 154 . ATOM O O LEU E 154 . 94.289 177.063 21.585 1.00 31.32 . 1 10225 154 . ATOM C CB LEU E 154 . 92.533 174.590 20.289 1.00 18.12 . 1 10226 154 . ATOM C CG LEU E 154 . 91.435 174.216 19.281 1.00 20.19 . 1 10227 154 . ATOM C CD1 LEU E 154 . 90.622 173.059 19.828 1.00 18.94 . 1 10228 154 . ATOM C CD2 LEU E 154 . 90.529 175.416 18.940 1.00 12.36 . 1 10229 155 . ATOM N N THR E 155 . 95.531 175.247 21.106 1.00 24.47 . 1 10230 155 . ATOM C CA THR E 155 . 96.492 175.501 22.168 1.00 23.62 . 1 10231 155 . ATOM C C THR E 155 . 97.412 176.674 21.908 1.00 27.44 . 1 10232 155 . ATOM O O THR E 155 . 97.964 177.247 22.850 1.00 31.25 . 1 10233 155 . ATOM C CB THR E 155 . 97.359 174.276 22.443 1.00 22.71 . 1 10234 155 . ATOM O OG1 THR E 155 . 98.054 173.923 21.249 1.00 26.61 . 1 10235 155 . ATOM C CG2 THR E 155 . 96.502 173.092 22.869 1.00 23.57 . 1 10236 156 . ATOM N N GLN E 156 . 97.568 177.049 20.640 1.00 25.98 . 1 10237 156 . ATOM C CA GLN E 156 . 98.465 178.156 20.287 1.00 22.78 . 1 10238 156 . ATOM C C GLN E 156 . 97.820 179.523 20.081 1.00 26.09 . 1 10239 156 . ATOM O O GLN E 156 . 98.508 180.469 19.678 1.00 27.10 . 1 10240 156 . ATOM C CB GLN E 156 . 99.287 177.800 19.041 1.00 17.55 . 1 10241 156 . ATOM C CG GLN E 156 . 100.207 176.592 19.199 1.00 19.39 . 1 10242 156 . ATOM C CD GLN E 156 . 101.012 176.626 20.495 1.00 24.54 . 1 10243 156 . ATOM O OE1 GLN E 156 . 100.958 175.685 21.282 1.00 25.86 . 1 10244 156 . ATOM N NE2 GLN E 156 . 101.750 177.717 20.729 1.00 29.82 . 1 10245 157 . ATOM N N ILE E 157 . 96.518 179.632 20.349 1.00 25.28 . 1 10246 157 . ATOM C CA ILE E 157 . 95.809 180.895 20.162 1.00 24.85 . 1 10247 157 . ATOM C C ILE E 157 . 96.552 181.973 20.969 1.00 27.66 . 1 10248 157 . ATOM O O ILE E 157 . 96.985 181.731 22.102 1.00 29.38 . 1 10249 157 . ATOM C CB ILE E 157 . 94.323 180.800 20.630 1.00 25.11 . 1 10250 157 . ATOM C CG1 ILE E 157 . 93.580 179.683 19.886 1.00 28.11 . 1 10251 157 . ATOM C CG2 ILE E 157 . 93.611 182.132 20.421 1.00 17.29 . 1 10252 157 . ATOM C CD1 ILE E 157 . 93.149 180.031 18.485 1.00 24.87 . 1 10253 158 . ATOM N N GLY E 158 . 96.758 183.137 20.357 1.00 22.10 . 1 10254 158 . ATOM C CA GLY E 158 . 97.450 184.205 21.050 1.00 28.65 . 1 10255 158 . ATOM C C GLY E 158 . 98.953 184.120 20.906 1.00 33.50 . 1 10256 158 . ATOM O O GLY E 158 . 99.671 185.008 21.374 1.00 33.87 . 1 10257 159 . ATOM N N GLY E 159 . 99.419 183.054 20.252 1.00 33.82 . 1 10258 159 . ATOM C CA GLY E 159 . 100.841 182.856 20.044 1.00 32.72 . 1 10259 159 . ATOM C C GLY E 159 . 101.656 182.446 21.254 1.00 32.85 . 1 10260 159 . ATOM O O GLY E 159 . 102.817 182.838 21.375 1.00 31.70 . 1 10261 160 . ATOM N N TYR E 160 . 101.055 181.680 22.161 1.00 31.52 . 1 10262 160 . ATOM C CA TYR E 160 . 101.769 181.200 23.347 1.00 26.32 . 1 10263 160 . ATOM C C TYR E 160 . 100.975 180.112 24.024 1.00 27.48 . 1 10264 160 . ATOM O O TYR E 160 . 99.775 179.987 23.792 1.00 31.52 . 1 10265 160 . ATOM C CB TYR E 160 . 102.041 182.325 24.352 1.00 17.19 . 1 10266 160 . ATOM C CG TYR E 160 . 100.808 182.883 25.044 1.00 27.29 . 1 10267 160 . ATOM C CD1 TYR E 160 . 99.923 183.747 24.370 1.00 28.06 . 1 10268 160 . ATOM C CD2 TYR E 160 . 100.547 182.584 26.388 1.00 18.93 . 1 10269 160 . ATOM C CE1 TYR E 160 . 98.818 184.299 25.026 1.00 25.28 . 1 10270 160 . ATOM C CE2 TYR E 160 . 99.446 183.133 27.047 1.00 20.92 . 1 10271 160 . ATOM C CZ TYR E 160 . 98.590 183.986 26.367 1.00 24.50 . 1 10272 160 . ATOM O OH TYR E 160 . 97.518 184.528 27.038 1.00 22.40 . 1 10273 161 . ATOM N N SER E 161 . 101.654 179.342 24.870 1.00 24.70 . 1 10274 161 . ATOM C CA SER E 161 . 101.035 178.252 25.614 1.00 24.89 . 1 10275 161 . ATOM C C SER E 161 . 101.991 177.713 26.664 1.00 25.77 . 1 10276 161 . ATOM O O SER E 161 . 103.200 177.804 26.505 1.00 31.03 . 1 10277 161 . ATOM C CB SER E 161 . 100.618 177.111 24.679 1.00 22.89 . 1 10278 161 . ATOM O OG SER E 161 . 101.666 176.801 23.795 1.00 24.18 . 1 10279 162 . ATOM N N PRO E 162 . 101.454 177.200 27.784 1.00 27.06 . 1 10280 162 . ATOM C CA PRO E 162 . 100.016 177.130 28.064 1.00 24.23 . 1 10281 162 . ATOM C C PRO E 162 . 99.580 178.447 28.677 1.00 21.77 . 1 10282 162 . ATOM O O PRO E 162 . 100.414 179.233 29.105 1.00 26.44 . 1 10283 162 . ATOM C CB PRO E 162 . 99.940 176.000 29.083 1.00 23.34 . 1 10284 162 . ATOM C CG PRO E 162 . 101.156 176.239 29.897 1.00 19.06 . 1 10285 162 . ATOM C CD PRO E 162 . 102.221 176.538 28.856 1.00 19.83 . 1 10286 163 . ATOM N N LYS E 163 . 98.286 178.715 28.685 1.00 24.74 . 1 10287 163 . ATOM C CA LYS E 163 . 97.808 179.957 29.280 1.00 23.03 . 1 10288 163 . ATOM C C LYS E 163 . 97.770 179.857 30.804 1.00 22.66 . 1 10289 163 . ATOM O O LYS E 163 . 97.998 180.850 31.500 1.00 24.94 . 1 10290 163 . ATOM C CB LYS E 163 . 96.426 180.343 28.735 1.00 19.66 . 1 10291 163 . ATOM C CG LYS E 163 . 96.458 180.996 27.357 1.00 18.81 . 1 10292 163 . ATOM C CD LYS E 163 . 96.916 180.031 26.273 1.00 19.32 . 1 10293 163 . ATOM C CE LYS E 163 . 96.818 180.675 24.902 1.00 23.28 . 1 10294 163 . ATOM N NZ LYS E 163 . 97.092 179.717 23.781 1.00 19.35 . 1 10295 164 . ATOM N N ILE E 164 . 97.575 178.643 31.316 1.00 20.00 . 1 10296 164 . ATOM C CA ILE E 164 . 97.478 178.427 32.757 1.00 22.54 . 1 10297 164 . ATOM C C ILE E 164 . 98.087 177.089 33.190 1.00 25.97 . 1 10298 164 . ATOM O O ILE E 164 . 98.275 176.177 32.370 1.00 27.50 . 1 10299 164 . ATOM C CB ILE E 164 . 95.982 178.439 33.193 1.00 21.51 . 1 10300 164 . ATOM C CG1 ILE E 164 . 95.200 177.465 32.308 1.00 18.96 . 1 10301 164 . ATOM C CG2 ILE E 164 . 95.394 179.835 33.095 1.00 8.33 . 1 10302 164 . ATOM C CD1 ILE E 164 . 93.767 177.384 32.604 1.00 18.83 . 1 10303 165 . ATOM N N LYS E 165 . 98.345 176.978 34.493 1.00 27.57 . 1 10304 165 . ATOM C CA LYS E 165 . 98.903 175.768 35.103 1.00 29.30 . 1 10305 165 . ATOM C C LYS E 165 . 97.776 175.029 35.849 1.00 26.78 . 1 10306 165 . ATOM O O LYS E 165 . 96.956 175.663 36.513 1.00 31.82 . 1 10307 165 . ATOM C CB LYS E 165 . 100.036 176.140 36.077 1.00 25.24 . 1 10308 165 . ATOM C CG LYS E 165 . 101.280 176.669 35.398 1.00 31.09 . 1 10309 165 . ATOM C CD LYS E 165 . 102.447 176.861 36.377 1.00 42.34 . 1 10310 165 . ATOM C CE LYS E 165 . 102.563 178.305 36.876 1.00 48.10 . 1 10311 165 . ATOM N NZ LYS E 165 . 103.590 178.487 37.955 1.00 52.25 . 1 10312 166 . ATOM N N PRO E 166 . 97.752 173.682 35.778 1.00 23.28 . 1 10313 166 . ATOM C CA PRO E 166 . 96.742 172.836 36.427 1.00 21.23 . 1 10314 166 . ATOM C C PRO E 166 . 96.550 173.122 37.907 1.00 21.40 . 1 10315 166 . ATOM O O PRO E 166 . 95.431 173.023 38.432 1.00 24.80 . 1 10316 166 . ATOM C CB PRO E 166 . 97.312 171.424 36.241 1.00 16.06 . 1 10317 166 . ATOM C CG PRO E 166 . 98.082 171.522 34.997 1.00 8.80 . 1 10318 166 . ATOM C CD PRO E 166 . 98.763 172.851 35.103 1.00 18.45 . 1 10319 167 . ATOM N N GLU E 167 . 97.646 173.469 38.576 1.00 14.41 . 1 10320 167 . ATOM C CA GLU E 167 . 97.615 173.724 40.012 1.00 14.39 . 1 10321 167 . ATOM C C GLU E 167 . 96.962 175.051 40.336 1.00 17.85 . 1 10322 167 . ATOM O O GLU E 167 . 96.791 175.402 41.503 1.00 18.56 . 1 10323 167 . ATOM C CB GLU E 167 . 99.025 173.686 40.602 1.00 13.06 . 1 10324 167 . ATOM C CG GLU E 167 . 99.971 174.778 40.081 1.00 20.46 . 1 10325 167 . ATOM C CD GLU E 167 . 100.865 174.317 38.938 1.00 23.75 . 1 10326 167 . ATOM O OE1 GLU E 167 . 100.447 173.444 38.158 1.00 29.41 . 1 10327 167 . ATOM O OE2 GLU E 167 . 102.000 174.833 38.821 1.00 30.94 . 1 10328 168 . ATOM N N HIS E 168 . 96.631 175.804 39.297 1.00 17.18 . 1 10329 168 . ATOM C CA HIS E 168 . 96.004 177.095 39.483 1.00 20.28 . 1 10330 168 . ATOM C C HIS E 168 . 94.566 177.055 39.004 1.00 22.32 . 1 10331 168 . ATOM O O HIS E 168 . 93.949 178.091 38.796 1.00 20.64 . 1 10332 168 . ATOM C CB HIS E 168 . 96.802 178.178 38.753 1.00 24.82 . 1 10333 168 . ATOM C CG HIS E 168 . 98.198 178.355 39.280 1.00 28.49 . 1 10334 168 . ATOM N ND1 HIS E 168 . 99.184 179.020 38.579 1.00 20.27 . 1 10335 168 . ATOM C CD2 HIS E 168 . 98.764 177.969 40.450 1.00 26.28 . 1 10336 168 . ATOM C CE1 HIS E 168 . 100.291 179.040 39.298 1.00 20.08 . 1 10337 168 . ATOM N NE2 HIS E 168 . 100.064 178.408 40.435 1.00 23.06 . 1 10338 169 . ATOM N N VAL E 169 . 94.026 175.846 38.859 1.00 23.77 . 1 10339 169 . ATOM C CA VAL E 169 . 92.644 175.672 38.425 1.00 21.19 . 1 10340 169 . ATOM C C VAL E 169 . 91.810 174.991 39.501 1.00 20.64 . 1 10341 169 . ATOM O O VAL E 169 . 92.304 174.110 40.201 1.00 25.98 . 1 10342 169 . ATOM C CB VAL E 169 . 92.560 174.828 37.143 1.00 21.56 . 1 10343 169 . ATOM C CG1 VAL E 169 . 91.097 174.572 36.773 1.00 24.06 . 1 10344 169 . ATOM C CG2 VAL E 169 . 93.271 175.538 36.002 1.00 14.87 . 1 10345 170 . ATOM N N VAL E 170 . 90.575 175.465 39.672 1.00 21.28 . 1 10346 170 . ATOM C CA VAL E 170 . 89.625 174.885 40.627 1.00 18.54 . 1 10347 170 . ATOM C C VAL E 170 . 88.287 174.718 39.892 1.00 18.11 . 1 10348 170 . ATOM O O VAL E 170 . 87.761 175.661 39.308 1.00 17.67 . 1 10349 170 . ATOM C CB VAL E 170 . 89.421 175.757 41.889 1.00 16.05 . 1 10350 170 . ATOM C CG1 VAL E 170 . 88.415 175.107 42.811 1.00 17.20 . 1 10351 170 . ATOM C CG2 VAL E 170 . 90.743 175.977 42.628 1.00 11.87 . 1 10352 171 . ATOM N N LEU E 171 . 87.804 173.484 39.830 1.00 17.70 . 1 10353 171 . ATOM C CA LEU E 171 . 86.543 173.162 39.169 1.00 16.89 . 1 10354 171 . ATOM C C LEU E 171 . 85.463 173.094 40.241 1.00 21.14 . 1 10355 171 . ATOM O O LEU E 171 . 85.692 172.524 41.320 1.00 23.96 . 1 10356 171 . ATOM C CB LEU E 171 . 86.644 171.795 38.461 1.00 19.98 . 1 10357 171 . ATOM C CG LEU E 171 . 87.348 171.624 37.098 1.00 20.68 . 1 10358 171 . ATOM C CD1 LEU E 171 . 87.625 170.166 36.834 1.00 21.13 . 1 10359 171 . ATOM C CD2 LEU E 171 . 86.500 172.170 35.967 1.00 20.98 . 1 10360 172 . ATOM N N ILE E 172 . 84.309 173.710 39.974 1.00 19.68 . 1 10361 172 . ATOM C CA ILE E 172 . 83.194 173.683 40.928 1.00 15.00 . 1 10362 172 . ATOM C C ILE E 172 . 81.857 173.298 40.284 1.00 16.66 . 1 10363 172 . ATOM O O ILE E 172 . 81.496 173.831 39.227 1.00 17.17 . 1 10364 172 . ATOM C CB ILE E 172 . 83.002 175.045 41.645 1.00 9.00 . 1 10365 172 . ATOM C CG1 ILE E 172 . 84.267 175.433 42.416 1.00 10.78 . 1 10366 172 . ATOM C CG2 ILE E 172 . 81.803 174.972 42.604 1.00 10.48 . 1 10367 172 . ATOM C CD1 ILE E 172 . 84.238 176.839 43.026 1.00 4.60 . 1 10368 173 . ATOM N N GLY E 173 . 81.151 172.358 40.919 1.00 14.02 . 1 10369 173 . ATOM C CA GLY E 173 . 79.838 171.951 40.448 1.00 13.90 . 1 10370 173 . ATOM C C GLY E 173 . 79.810 170.818 39.459 1.00 16.47 . 1 10371 173 . ATOM O O GLY E 173 . 78.750 170.457 38.951 1.00 18.13 . 1 10372 174 . ATOM N N VAL E 174 . 80.973 170.239 39.206 1.00 17.63 . 1 10373 174 . ATOM C CA VAL E 174 . 81.082 169.141 38.263 1.00 17.87 . 1 10374 174 . ATOM C C VAL E 174 . 80.235 167.921 38.619 1.00 19.81 . 1 10375 174 . ATOM O O VAL E 174 . 80.182 167.491 39.773 1.00 19.67 . 1 10376 174 . ATOM C CB VAL E 174 . 82.559 168.726 38.080 1.00 15.94 . 1 10377 174 . ATOM C CG1 VAL E 174 . 82.665 167.591 37.064 1.00 10.72 . 1 10378 174 . ATOM C CG2 VAL E 174 . 83.404 169.949 37.636 1.00 6.95 . 1 10379 175 . ATOM N N ARG E 175 . 79.593 167.346 37.607 1.00 19.11 . 1 10380 175 . ATOM C CA ARG E 175 . 78.753 166.176 37.818 1.00 18.02 . 1 10381 175 . ATOM C C ARG E 175 . 78.653 165.324 36.568 1.00 15.71 . 1 10382 175 . ATOM O O ARG E 175 . 77.909 164.360 36.539 1.00 17.68 . 1 10383 175 . ATOM C CB ARG E 175 . 77.351 166.602 38.281 1.00 13.43 . 1 10384 175 . ATOM C CG ARG E 175 . 76.522 167.264 37.198 1.00 11.90 . 1 10385 175 . ATOM C CD ARG E 175 . 75.272 167.973 37.728 1.00 10.78 . 1 10386 175 . ATOM N NE ARG E 175 . 75.579 169.366 37.997 1.00 15.32 . 1 10387 175 . ATOM C CZ ARG E 175 . 74.934 170.412 37.490 1.00 18.60 . 1 10388 175 . ATOM N NH1 ARG E 175 . 73.909 170.270 36.676 1.00 12.31 . 1 10389 175 . ATOM N NH2 ARG E 175 . 75.350 171.625 37.780 1.00 20.47 . 1 10390 176 . ATOM N N SER E 176 . 79.399 165.684 35.531 1.00 18.63 . 1 10391 176 . ATOM C CA SER E 176 . 79.380 164.934 34.273 1.00 19.17 . 1 10392 176 . ATOM C C SER E 176 . 80.723 164.972 33.568 1.00 21.63 . 1 10393 176 . ATOM O O SER E 176 . 80.976 165.852 32.740 1.00 26.34 . 1 10394 176 . ATOM C CB SER E 176 . 78.313 165.469 33.326 1.00 23.62 . 1 10395 176 . ATOM O OG SER E 176 . 78.423 164.842 32.056 1.00 27.57 . 1 10396 177 . ATOM N N LEU E 177 . 81.558 163.982 33.877 1.00 19.05 . 1 10397 177 . ATOM C CA LEU E 177 . 82.894 163.867 33.313 1.00 18.49 . 1 10398 177 . ATOM C C LEU E 177 . 83.045 162.615 32.471 1.00 18.19 . 1 10399 177 . ATOM O O LEU E 177 . 82.562 161.541 32.856 1.00 17.54 . 1 10400 177 . ATOM C CB LEU E 177 . 83.917 163.764 34.438 1.00 15.20 . 1 10401 177 . ATOM C CG LEU E 177 . 84.213 164.982 35.270 1.00 15.61 . 1 10402 177 . ATOM C CD1 LEU E 177 . 85.172 164.560 36.372 1.00 18.98 . 1 10403 177 . ATOM C CD2 LEU E 177 . 84.822 166.059 34.364 1.00 18.22 . 1 10404 178 . ATOM N N ASP E 178 . 83.764 162.741 31.355 1.00 18.37 . 1 10405 178 . ATOM C CA ASP E 178 . 84.025 161.589 30.502 1.00 18.93 . 1 10406 178 . ATOM C C ASP E 178 . 85.213 160.870 31.146 1.00 23.33 . 1 10407 178 . ATOM O O ASP E 178 . 85.971 161.481 31.912 1.00 19.24 . 1 10408 178 . ATOM C CB ASP E 178 . 84.344 162.022 29.064 1.00 20.19 . 1 10409 178 . ATOM C CG ASP E 178 . 83.119 162.593 28.328 1.00 22.80 . 1 10410 178 . ATOM O OD1 ASP E 178 . 82.097 161.886 28.232 1.00 28.83 . 1 10411 178 . ATOM O OD2 ASP E 178 . 83.169 163.739 27.820 1.00 24.91 . 1 10412 179 . ATOM N N GLU E 179 . 85.346 159.571 30.873 1.00 26.99 . 1 10413 179 . ATOM C CA GLU E 179 . 86.435 158.777 31.439 1.00 26.76 . 1 10414 179 . ATOM C C GLU E 179 . 87.803 159.388 31.219 1.00 26.82 . 1 10415 179 . ATOM O O GLU E 179 . 88.622 159.453 32.141 1.00 27.08 . 1 10416 179 . ATOM C CB GLU E 179 . 86.398 157.352 30.895 1.00 25.66 . 1 10417 179 . ATOM C CG GLU E 179 . 85.367 156.484 31.592 1.00 38.36 . 1 10418 179 . ATOM C CD GLU E 179 . 85.516 156.508 33.116 1.00 46.90 . 1 10419 179 . ATOM O OE1 GLU E 179 . 86.667 156.429 33.620 1.00 47.78 . 1 10420 179 . ATOM O OE2 GLU E 179 . 84.477 156.618 33.806 1.00 51.05 . 1 10421 180 . ATOM N N GLY E 180 . 88.035 159.850 29.996 1.00 26.48 . 1 10422 180 . ATOM C CA GLY E 180 . 89.300 160.483 29.666 1.00 27.44 . 1 10423 180 . ATOM C C GLY E 180 . 89.521 161.719 30.519 1.00 25.08 . 1 10424 180 . ATOM O O GLY E 180 . 90.651 161.990 30.955 1.00 24.54 . 1 10425 181 . ATOM N N GLU E 181 . 88.430 162.442 30.783 1.00 23.12 . 1 10426 181 . ATOM C CA GLU E 181 . 88.459 163.646 31.601 1.00 22.42 . 1 10427 181 . ATOM C C GLU E 181 . 88.753 163.352 33.063 1.00 21.90 . 1 10428 181 . ATOM O O GLU E 181 . 89.472 164.094 33.716 1.00 21.72 . 1 10429 181 . ATOM C CB GLU E 181 . 87.139 164.370 31.503 1.00 20.98 . 1 10430 181 . ATOM C CG GLU E 181 . 86.812 164.837 30.125 1.00 29.78 . 1 10431 181 . ATOM C CD GLU E 181 . 85.638 165.765 30.129 1.00 35.08 . 1 10432 181 . ATOM O OE1 GLU E 181 . 84.502 165.263 30.081 1.00 35.39 . 1 10433 181 . ATOM O OE2 GLU E 181 . 85.844 166.991 30.223 1.00 35.42 . 1 10434 182 . ATOM N N LYS E 182 . 88.170 162.282 33.583 1.00 22.80 . 1 10435 182 . ATOM C CA LYS E 182 . 88.399 161.902 34.970 1.00 24.44 . 1 10436 182 . ATOM C C LYS E 182 . 89.882 161.587 35.172 1.00 25.04 . 1 10437 182 . ATOM O O LYS E 182 . 90.496 161.982 36.170 1.00 19.22 . 1 10438 182 . ATOM C CB LYS E 182 . 87.550 160.682 35.324 1.00 24.65 . 1 10439 182 . ATOM C CG LYS E 182 . 86.084 160.983 35.461 1.00 23.08 . 1 10440 182 . ATOM C CD LYS E 182 . 85.318 159.728 35.667 1.00 20.48 . 1 10441 182 . ATOM C CE LYS E 182 . 83.883 160.035 36.078 1.00 31.11 . 1 10442 182 . ATOM N NZ LYS E 182 . 83.055 158.795 36.226 1.00 27.20 . 1 10443 183 . ATOM N N LYS E 183 . 90.451 160.894 34.188 1.00 26.91 . 1 10444 183 . ATOM C CA LYS E 183 . 91.864 160.512 34.191 1.00 26.93 . 1 10445 183 . ATOM C C LYS E 183 . 92.766 161.769 34.094 1.00 25.55 . 1 10446 183 . ATOM O O LYS E 183 . 93.748 161.899 34.832 1.00 24.71 . 1 10447 183 . ATOM C CB LYS E 183 . 92.096 159.549 33.020 1.00 29.55 . 1 10448 183 . ATOM C CG LYS E 183 . 93.512 159.091 32.815 1.00 38.69 . 1 10449 183 . ATOM C CD LYS E 183 . 93.630 158.283 31.522 1.00 40.24 . 1 10450 183 . ATOM C CE LYS E 183 . 95.084 157.882 31.217 1.00 42.39 . 1 10451 183 . ATOM N NZ LYS E 183 . 95.648 156.900 32.189 1.00 41.37 . 1 10452 184 . ATOM N N PHE E 184 . 92.392 162.698 33.213 1.00 18.64 . 1 10453 184 . ATOM C CA PHE E 184 . 93.122 163.949 33.007 1.00 16.48 . 1 10454 184 . ATOM C C PHE E 184 . 93.184 164.731 34.297 1.00 18.77 . 1 10455 184 . ATOM O O PHE E 184 . 94.248 165.145 34.723 1.00 21.18 . 1 10456 184 . ATOM C CB PHE E 184 . 92.412 164.804 31.938 1.00 15.24 . 1 10457 184 . ATOM C CG PHE E 184 . 93.119 166.107 31.599 1.00 12.19 . 1 10458 184 . ATOM C CD1 PHE E 184 . 92.967 167.232 32.410 1.00 12.26 . 1 10459 184 . ATOM C CD2 PHE E 184 . 93.889 166.218 30.443 1.00 8.68 . 1 10460 184 . ATOM C CE1 PHE E 184 . 93.569 168.457 32.074 1.00 14.66 . 1 10461 184 . ATOM C CE2 PHE E 184 . 94.493 167.436 30.098 1.00 17.97 . 1 10462 184 . ATOM C CZ PHE E 184 . 94.334 168.559 30.913 1.00 17.77 . 1 10463 185 . ATOM N N ILE E 185 . 92.022 164.948 34.901 1.00 24.08 . 1 10464 185 . ATOM C CA ILE E 185 . 91.917 165.699 36.146 1.00 24.18 . 1 10465 185 . ATOM C C ILE E 185 . 92.773 165.056 37.214 1.00 26.59 . 1 10466 185 . ATOM O O ILE E 185 . 93.567 165.730 37.869 1.00 28.97 . 1 10467 185 . ATOM C CB ILE E 185 . 90.437 165.795 36.617 1.00 20.07 . 1 10468 185 . ATOM C CG1 ILE E 185 . 89.662 166.734 35.680 1.00 20.51 . 1 10469 185 . ATOM C CG2 ILE E 185 . 90.355 166.271 38.067 1.00 18.83 . 1 10470 185 . ATOM C CD1 ILE E 185 . 88.158 166.729 35.883 1.00 18.98 . 1 10471 186 . ATOM N N ARG E 186 . 92.655 163.736 37.303 1.00 26.58 . 1 10472 186 . ATOM C CA ARG E 186 . 93.361 162.905 38.267 1.00 27.23 . 1 10473 186 . ATOM C C ARG E 186 . 94.857 163.073 38.131 1.00 27.80 . 1 10474 186 . ATOM O O ARG E 186 . 95.560 163.378 39.097 1.00 26.37 . 1 10475 186 . ATOM C CB ARG E 186 . 93.018 161.461 37.963 1.00 32.25 . 1 10476 186 . ATOM C CG ARG E 186 . 92.889 160.551 39.137 1.00 44.70 . 1 10477 186 . ATOM C CD ARG E 186 . 92.448 159.168 38.647 1.00 51.42 . 1 10478 186 . ATOM N NE ARG E 186 . 93.436 158.571 37.745 1.00 61.78 . 1 10479 186 . ATOM C CZ ARG E 186 . 93.149 157.982 36.587 1.00 64.98 . 1 10480 186 . ATOM N NH1 ARG E 186 . 91.890 157.895 36.162 1.00 72.02 . 1 10481 186 . ATOM N NH2 ARG E 186 . 94.128 157.486 35.845 1.00 62.16 . 1 10482 187 . ATOM N N GLU E 187 . 95.323 162.923 36.899 1.00 25.23 . 1 10483 187 . ATOM C CA GLU E 187 . 96.741 163.000 36.593 1.00 26.95 . 1 10484 187 . ATOM C C GLU E 187 . 97.349 164.391 36.533 1.00 28.86 . 1 10485 187 . ATOM O O GLU E 187 . 98.518 164.555 36.894 1.00 34.56 . 1 10486 187 . ATOM C CB GLU E 187 . 97.047 162.208 35.323 1.00 26.77 . 1 10487 187 . ATOM C CG GLU E 187 . 96.511 160.779 35.383 1.00 27.00 . 1 10488 187 . ATOM C CD GLU E 187 . 96.729 159.989 34.102 1.00 28.47 . 1 10489 187 . ATOM O OE1 GLU E 187 . 96.954 160.613 33.042 1.00 31.61 . 1 10490 187 . ATOM O OE2 GLU E 187 . 96.665 158.735 34.156 1.00 20.89 . 1 10491 188 . ATOM N N LYS E 188 . 96.601 165.391 36.066 1.00 23.81 . 1 10492 188 . ATOM C CA LYS E 188 . 97.154 166.750 36.034 1.00 22.03 . 1 10493 188 . ATOM C C LYS E 188 . 97.040 167.361 37.441 1.00 18.37 . 1 10494 188 . ATOM O O LYS E 188 . 97.525 168.475 37.705 1.00 21.03 . 1 10495 188 . ATOM C CB LYS E 188 . 96.440 167.654 35.014 1.00 22.34 . 1 10496 188 . ATOM C CG LYS E 188 . 96.276 167.080 33.640 1.00 22.75 . 1 10497 188 . ATOM C CD LYS E 188 . 97.568 166.806 32.951 1.00 25.73 . 1 10498 188 . ATOM C CE LYS E 188 . 97.275 166.062 31.656 1.00 31.07 . 1 10499 188 . ATOM N NZ LYS E 188 . 98.479 165.547 30.943 1.00 32.14 . 1 10500 189 . ATOM N N GLY E 189 . 96.356 166.646 38.329 1.00 15.18 . 1 10501 189 . ATOM C CA GLY E 189 . 96.198 167.117 39.691 1.00 18.42 . 1 10502 189 . ATOM C C GLY E 189 . 95.434 168.418 39.800 1.00 19.36 . 1 10503 189 . ATOM O O GLY E 189 . 95.856 169.343 40.505 1.00 20.64 . 1 10504 190 . ATOM N N ILE E 190 . 94.314 168.481 39.084 1.00 18.81 . 1 10505 190 . ATOM C CA ILE E 190 . 93.451 169.654 39.092 1.00 18.59 . 1 10506 190 . ATOM C C ILE E 190 . 92.484 169.599 40.281 1.00 17.53 . 1 10507 190 . ATOM O O ILE E 190 . 91.892 168.547 40.569 1.00 21.15 . 1 10508 190 . ATOM C CB ILE E 190 . 92.666 169.736 37.786 1.00 20.37 . 1 10509 190 . ATOM C CG1 ILE E 190 . 93.649 169.821 36.606 1.00 17.13 . 1 10510 190 . ATOM C CG2 ILE E 190 . 91.693 170.929 37.838 1.00 25.17 . 1 10511 190 . ATOM C CD1 ILE E 190 . 93.000 169.730 35.245 1.00 13.00 . 1 10512 191 . ATOM N N LYS E 191 . 92.374 170.712 41.002 1.00 14.74 . 1 10513 191 . ATOM C CA LYS E 191 . 91.489 170.806 42.170 1.00 15.01 . 1 10514 191 . ATOM C C LYS E 191 . 90.047 170.768 41.669 1.00 19.57 . 1 10515 191 . ATOM O O LYS E 191 . 89.678 171.528 40.766 1.00 21.21 . 1 10516 191 . ATOM C CB LYS E 191 . 91.759 172.109 42.936 1.00 14.18 . 1 10517 191 . ATOM C CG LYS E 191 . 91.232 172.108 44.361 1.00 20.41 . 1 10518 191 . ATOM C CD LYS E 191 . 91.604 173.380 45.092 1.00 22.39 . 1 10519 191 . ATOM C CE LYS E 191 . 91.145 173.354 46.537 1.00 30.39 . 1 10520 191 . ATOM N NZ LYS E 191 . 91.742 172.230 47.319 1.00 39.35 . 1 10521 192 . ATOM N N ILE E 192 . 89.232 169.890 42.250 1.00 20.26 . 1 10522 192 . ATOM C CA ILE E 192 . 87.855 169.753 41.801 1.00 18.39 . 1 10523 192 . ATOM C C ILE E 192 . 86.826 169.452 42.880 1.00 20.01 . 1 10524 192 . ATOM O O ILE E 192 . 87.017 168.562 43.705 1.00 16.12 . 1 10525 192 . ATOM C CB ILE E 192 . 87.762 168.669 40.702 1.00 15.88 . 1 10526 192 . ATOM C CG1 ILE E 192 . 86.316 168.420 40.298 1.00 13.68 . 1 10527 192 . ATOM C CG2 ILE E 192 . 88.387 167.381 41.178 1.00 13.80 . 1 10528 192 . ATOM C CD1 ILE E 192 . 86.171 167.400 39.213 1.00 6.27 . 1 10529 193 . ATOM N N TYR E 193 . 85.741 170.226 42.861 1.00 20.14 . 1 10530 193 . ATOM C CA TYR E 193 . 84.633 170.039 43.778 1.00 15.58 . 1 10531 193 . ATOM C C TYR E 193 . 83.427 169.626 42.951 1.00 18.55 . 1 10532 193 . ATOM O O TYR E 193 . 82.829 170.461 42.248 1.00 19.61 . 1 10533 193 . ATOM C CB TYR E 193 . 84.289 171.309 44.528 1.00 11.01 . 1 10534 193 . ATOM C CG TYR E 193 . 85.355 171.775 45.471 1.00 14.92 . 1 10535 193 . ATOM C CD1 TYR E 193 . 85.384 171.336 46.785 1.00 13.20 . 1 10536 193 . ATOM C CD2 TYR E 193 . 86.350 172.660 45.044 1.00 17.67 . 1 10537 193 . ATOM C CE1 TYR E 193 . 86.383 171.761 47.651 1.00 17.27 . 1 10538 193 . ATOM C CE2 TYR E 193 . 87.343 173.090 45.896 1.00 7.14 . 1 10539 193 . ATOM C CZ TYR E 193 . 87.363 172.635 47.193 1.00 10.09 . 1 10540 193 . ATOM O OH TYR E 193 . 88.395 173.006 48.018 1.00 7.93 . 1 10541 194 . ATOM N N THR E 194 . 83.154 168.319 42.939 1.00 7.46 . 1 10542 194 . ATOM C CA THR E 194 . 81.986 167.809 42.248 1.00 8.47 . 1 10543 194 . ATOM C C THR E 194 . 80.779 168.074 43.159 1.00 7.75 . 1 10544 194 . ATOM O O THR E 194 . 80.931 168.558 44.288 1.00 4.89 . 1 10545 194 . ATOM C CB THR E 194 . 82.092 166.282 41.954 1.00 12.33 . 1 10546 194 . ATOM O OG1 THR E 194 . 81.864 165.514 43.144 1.00 13.37 . 1 10547 194 . ATOM C CG2 THR E 194 . 83.445 165.956 41.416 1.00 8.01 . 1 10548 195 . ATOM N N MET E 195 . 79.580 167.765 42.680 1.00 7.90 . 1 10549 195 . ATOM C CA MET E 195 . 78.400 167.982 43.496 1.00 8.51 . 1 10550 195 . ATOM C C MET E 195 . 78.449 167.199 44.807 1.00 11.46 . 1 10551 195 . ATOM O O MET E 195 . 77.769 167.552 45.758 1.00 12.61 . 1 10552 195 . ATOM C CB MET E 195 . 77.137 167.654 42.714 1.00 9.49 . 1 10553 195 . ATOM C CG MET E 195 . 76.827 168.641 41.572 1.00 10.79 . 1 10554 195 . ATOM S SD MET E 195 . 76.529 170.354 42.059 1.00 13.14 . 1 10555 195 . ATOM C CE MET E 195 . 75.282 170.135 43.333 1.00 4.37 . 1 10556 196 . ATOM N N HIS E 196 . 79.277 166.158 44.867 1.00 15.13 . 1 10557 196 . ATOM C CA HIS E 196 . 79.409 165.377 46.085 1.00 11.66 . 1 10558 196 . ATOM C C HIS E 196 . 80.024 166.231 47.166 1.00 10.19 . 1 10559 196 . ATOM O O HIS E 196 . 79.564 166.208 48.307 1.00 14.26 . 1 10560 196 . ATOM C CB HIS E 196 . 80.267 164.123 45.872 1.00 14.56 . 1 10561 196 . ATOM C CG HIS E 196 . 80.600 163.395 47.149 1.00 13.94 . 1 10562 196 . ATOM N ND1 HIS E 196 . 79.699 162.576 47.803 1.00 12.92 . 1 10563 196 . ATOM C CD2 HIS E 196 . 81.706 163.434 47.933 1.00 1.19 . 1 10564 196 . ATOM C CE1 HIS E 196 . 80.230 162.151 48.934 1.00 8.59 . 1 10565 196 . ATOM N NE2 HIS E 196 . 81.447 162.658 49.036 1.00 11.02 . 1 10566 197 . ATOM N N GLU E 197 . 81.089 166.946 46.819 1.00 11.95 . 1 10567 197 . ATOM C CA GLU E 197 . 81.749 167.827 47.772 1.00 13.24 . 1 10568 197 . ATOM C C GLU E 197 . 80.884 169.028 48.091 1.00 16.85 . 1 10569 197 . ATOM O O GLU E 197 . 80.926 169.540 49.208 1.00 19.98 . 1 10570 197 . ATOM C CB GLU E 197 . 83.092 168.308 47.260 1.00 16.11 . 1 10571 197 . ATOM C CG GLU E 197 . 84.166 167.252 47.310 1.00 22.39 . 1 10572 197 . ATOM C CD GLU E 197 . 84.040 166.256 46.175 1.00 27.54 . 1 10573 197 . ATOM O OE1 GLU E 197 . 83.528 166.652 45.107 1.00 26.37 . 1 10574 197 . ATOM O OE2 GLU E 197 . 84.456 165.086 46.341 1.00 28.59 . 1 10575 198 . ATOM N N VAL E 198 . 80.099 169.483 47.120 1.00 13.84 . 1 10576 198 . ATOM C CA VAL E 198 . 79.228 170.618 47.366 1.00 17.85 . 1 10577 198 . ATOM C C VAL E 198 . 78.123 170.184 48.346 1.00 19.78 . 1 10578 198 . ATOM O O VAL E 198 . 77.763 170.923 49.277 1.00 26.68 . 1 10579 198 . ATOM C CB VAL E 198 . 78.624 171.187 46.064 1.00 15.28 . 1 10580 198 . ATOM C CG1 VAL E 198 . 77.801 172.415 46.384 1.00 6.56 . 1 10581 198 . ATOM C CG2 VAL E 198 . 79.729 171.550 45.080 1.00 10.56 . 1 10582 199 . ATOM N N ASP E 199 . 77.623 168.966 48.169 1.00 17.02 . 1 10583 199 . ATOM C CA ASP E 199 . 76.581 168.440 49.048 1.00 12.30 . 1 10584 199 . ATOM C C ASP E 199 . 77.130 168.087 50.417 1.00 11.70 . 1 10585 199 . ATOM O O ASP E 199 . 76.486 168.295 51.446 1.00 11.37 . 1 10586 199 . ATOM C CB ASP E 199 . 75.948 167.203 48.433 1.00 10.88 . 1 10587 199 . ATOM C CG ASP E 199 . 74.853 167.545 47.450 1.00 16.78 . 1 10588 199 . ATOM O OD1 ASP E 199 . 74.136 168.534 47.708 1.00 13.83 . 1 10589 199 . ATOM O OD2 ASP E 199 . 74.683 166.813 46.444 1.00 14.03 . 1 10590 200 . ATOM N N ARG E 200 . 78.360 167.611 50.430 1.00 13.17 . 1 10591 200 . ATOM C CA ARG E 200 . 78.991 167.208 51.668 1.00 14.66 . 1 10592 200 . ATOM C C ARG E 200 . 79.558 168.360 52.491 1.00 13.79 . 1 10593 200 . ATOM O O ARG E 200 . 79.354 168.421 53.699 1.00 13.53 . 1 10594 200 . ATOM C CB ARG E 200 . 80.083 166.192 51.349 1.00 12.91 . 1 10595 200 . ATOM C CG ARG E 200 . 80.411 165.292 52.477 1.00 13.54 . 1 10596 200 . ATOM C CD ARG E 200 . 81.383 164.260 51.998 1.00 15.48 . 1 10597 200 . ATOM N NE ARG E 200 . 81.766 163.360 53.079 1.00 15.89 . 1 10598 200 . ATOM C CZ ARG E 200 . 82.162 162.101 52.904 1.00 14.61 . 1 10599 200 . ATOM N NH1 ARG E 200 . 82.230 161.560 51.678 1.00 8.25 . 1 10600 200 . ATOM N NH2 ARG E 200 . 82.497 161.378 53.973 1.00 9.61 . 1 10601 201 . ATOM N N LEU E 201 . 80.256 169.272 51.823 1.00 14.39 . 1 10602 201 . ATOM C CA LEU E 201 . 80.906 170.407 52.481 1.00 20.25 . 1 10603 201 . ATOM C C LEU E 201 . 80.081 171.669 52.581 1.00 18.46 . 1 10604 201 . ATOM O O LEU E 201 . 80.267 172.457 53.504 1.00 19.83 . 1 10605 201 . ATOM C CB LEU E 201 . 82.193 170.789 51.739 1.00 14.07 . 1 10606 201 . ATOM C CG LEU E 201 . 83.235 169.704 51.527 1.00 10.61 . 1 10607 201 . ATOM C CD1 LEU E 201 . 84.503 170.357 50.975 1.00 9.58 . 1 10608 201 . ATOM C CD2 LEU E 201 . 83.528 169.020 52.851 1.00 7.62 . 1 10609 202 . ATOM N N GLY E 202 . 79.221 171.887 51.590 1.00 16.40 . 1 10610 202 . ATOM C CA GLY E 202 . 78.426 173.099 51.547 1.00 15.42 . 1 10611 202 . ATOM C C GLY E 202 . 79.160 174.145 50.703 1.00 20.08 . 1 10612 202 . ATOM O O GLY E 202 . 80.377 174.281 50.791 1.00 15.96 . 1 10613 203 . ATOM N N MET E 203 . 78.411 174.916 49.919 1.00 22.45 . 1 10614 203 . ATOM C CA MET E 203 . 78.988 175.930 49.049 1.00 20.99 . 1 10615 203 . ATOM C C MET E 203 . 79.903 176.909 49.782 1.00 21.44 . 1 10616 203 . ATOM O O MET E 203 . 80.940 177.302 49.257 1.00 23.19 . 1 10617 203 . ATOM C CB MET E 203 . 77.878 176.667 48.270 1.00 19.93 . 1 10618 203 . ATOM C CG MET E 203 . 78.385 177.627 47.186 1.00 22.04 . 1 10619 203 . ATOM S SD MET E 203 . 79.435 176.866 45.907 1.00 30.69 . 1 10620 203 . ATOM C CE MET E 203 . 78.215 176.568 44.699 1.00 29.27 . 1 10621 204 . ATOM N N THR E 204 . 79.538 177.282 51.002 1.00 22.36 . 1 10622 204 . ATOM C CA THR E 204 . 80.360 178.208 51.788 1.00 18.61 . 1 10623 204 . ATOM C C THR E 204 . 81.790 177.703 51.950 1.00 19.13 . 1 10624 204 . ATOM O O THR E 204 . 82.732 178.423 51.627 1.00 22.89 . 1 10625 204 . ATOM C CB THR E 204 . 79.773 178.443 53.187 1.00 13.34 . 1 10626 204 . ATOM O OG1 THR E 204 . 78.399 178.837 53.076 1.00 13.27 . 1 10627 204 . ATOM C CG2 THR E 204 . 80.553 179.507 53.915 1.00 1.19 . 1 10628 205 . ATOM N N ARG E 205 . 81.939 176.463 52.420 1.00 21.72 . 1 10629 205 . ATOM C CA ARG E 205 . 83.255 175.859 52.628 1.00 19.23 . 1 10630 205 . ATOM C C ARG E 205 . 84.011 175.660 51.311 1.00 18.98 . 1 10631 205 . ATOM O O ARG E 205 . 85.219 175.891 51.253 1.00 13.97 . 1 10632 205 . ATOM C CB ARG E 205 . 83.125 174.531 53.388 1.00 14.99 . 1 10633 205 . ATOM C CG ARG E 205 . 84.406 173.712 53.425 1.00 19.11 . 1 10634 205 . ATOM C CD ARG E 205 . 85.084 173.728 54.793 1.00 28.49 . 1 10635 205 . ATOM N NE ARG E 205 . 84.447 172.802 55.721 1.00 28.39 . 1 10636 205 . ATOM C CZ ARG E 205 . 83.495 173.142 56.584 1.00 35.98 . 1 10637 205 . ATOM N NH1 ARG E 205 . 83.073 174.395 56.660 1.00 46.51 . 1 10638 205 . ATOM N NH2 ARG E 205 . 82.885 172.208 57.301 1.00 47.52 . 1 10639 206 . ATOM N N VAL E 206 . 83.294 175.271 50.256 1.00 14.17 . 1 10640 206 . ATOM C CA VAL E 206 . 83.908 175.056 48.952 1.00 18.12 . 1 10641 206 . ATOM C C VAL E 206 . 84.503 176.365 48.433 1.00 20.17 . 1 10642 206 . ATOM O O VAL E 206 . 85.614 176.392 47.908 1.00 19.70 . 1 10643 206 . ATOM C CB VAL E 206 . 82.899 174.487 47.922 1.00 17.86 . 1 10644 206 . ATOM C CG1 VAL E 206 . 83.483 174.531 46.505 1.00 15.37 . 1 10645 206 . ATOM C CG2 VAL E 206 . 82.546 173.060 48.279 1.00 15.22 . 1 10646 207 . ATOM N N MET E 207 . 83.779 177.455 48.633 1.00 19.90 . 1 10647 207 . ATOM C CA MET E 207 . 84.238 178.752 48.184 1.00 18.52 . 1 10648 207 . ATOM C C MET E 207 . 85.335 179.272 49.079 1.00 20.45 . 1 10649 207 . ATOM O O MET E 207 . 86.274 179.879 48.597 1.00 27.86 . 1 10650 207 . ATOM C CB MET E 207 . 83.090 179.745 48.126 1.00 21.50 . 1 10651 207 . ATOM C CG MET E 207 . 82.059 179.412 47.055 1.00 21.48 . 1 10652 207 . ATOM S SD MET E 207 . 82.813 179.219 45.419 1.00 18.18 . 1 10653 207 . ATOM C CE MET E 207 . 83.669 180.801 45.264 1.00 9.45 . 1 10654 208 . ATOM N N GLU E 208 . 85.233 179.043 50.381 1.00 22.23 . 1 10655 208 . ATOM C CA GLU E 208 . 86.291 179.492 51.298 1.00 24.37 . 1 10656 208 . ATOM C C GLU E 208 . 87.606 178.820 50.912 1.00 25.70 . 1 10657 208 . ATOM O O GLU E 208 . 88.634 179.490 50.755 1.00 29.54 . 1 10658 208 . ATOM C CB GLU E 208 . 85.969 179.136 52.749 1.00 20.23 . 1 10659 208 . ATOM C CG GLU E 208 . 84.971 180.055 53.406 1.00 16.79 . 1 10660 208 . ATOM C CD GLU E 208 . 84.463 179.524 54.742 1.00 23.45 . 1 10661 208 . ATOM O OE1 GLU E 208 . 84.698 178.329 55.070 1.00 31.40 . 1 10662 208 . ATOM O OE2 GLU E 208 . 83.806 180.306 55.463 1.00 24.32 . 1 10663 209 . ATOM N N GLU E 209 . 87.548 177.501 50.728 1.00 20.74 . 1 10664 209 . ATOM C CA GLU E 209 . 88.718 176.714 50.358 1.00 18.51 . 1 10665 209 . ATOM C C GLU E 209 . 89.265 177.127 48.990 1.00 20.31 . 1 10666 209 . ATOM O O GLU E 209 . 90.482 177.263 48.803 1.00 24.15 . 1 10667 209 . ATOM C CB GLU E 209 . 88.385 175.217 50.368 1.00 14.69 . 1 10668 209 . ATOM C CG GLU E 209 . 88.190 174.611 51.760 1.00 13.27 . 1 10669 209 . ATOM C CD GLU E 209 . 87.907 173.114 51.741 1.00 15.50 . 1 10670 209 . ATOM O OE1 GLU E 209 . 88.022 172.454 50.687 1.00 15.93 . 1 10671 209 . ATOM O OE2 GLU E 209 . 87.560 172.585 52.806 1.00 20.05 . 1 10672 210 . ATOM N N THR E 210 . 88.356 177.366 48.053 1.00 19.34 . 1 10673 210 . ATOM C CA THR E 210 . 88.731 177.759 46.705 1.00 20.26 . 1 10674 210 . ATOM C C THR E 210 . 89.411 179.125 46.677 1.00 17.11 . 1 10675 210 . ATOM O O THR E 210 . 90.461 179.296 46.071 1.00 16.82 . 1 10676 210 . ATOM C CB THR E 210 . 87.494 177.731 45.776 1.00 20.26 . 1 10677 210 . ATOM O OG1 THR E 210 . 87.198 176.368 45.438 1.00 17.50 . 1 10678 210 . ATOM C CG2 THR E 210 . 87.730 178.523 44.496 1.00 20.75 . 1 10679 211 . ATOM N N ILE E 211 . 88.827 180.086 47.372 1.00 15.73 . 1 10680 211 . ATOM C CA ILE E 211 . 89.372 181.431 47.406 1.00 18.92 . 1 10681 211 . ATOM C C ILE E 211 . 90.718 181.474 48.119 1.00 23.53 . 1 10682 211 . ATOM O O ILE E 211 . 91.659 182.123 47.663 1.00 23.66 . 1 10683 211 . ATOM C CB ILE E 211 . 88.364 182.407 48.037 1.00 14.36 . 1 10684 211 . ATOM C CG1 ILE E 211 . 87.166 182.554 47.100 1.00 6.69 . 1 10685 211 . ATOM C CG2 ILE E 211 . 88.986 183.769 48.220 1.00 14.73 . 1 10686 211 . ATOM C CD1 ILE E 211 . 85.950 183.216 47.719 1.00 10.26 . 1 10687 212 . ATOM N N ALA E 212 . 90.829 180.728 49.204 1.00 24.62 . 1 10688 212 . ATOM C CA ALA E 212 . 92.078 180.680 49.944 1.00 19.93 . 1 10689 212 . ATOM C C ALA E 212 . 93.183 180.033 49.102 1.00 18.26 . 1 10690 212 . ATOM O O ALA E 212 . 94.294 180.555 49.014 1.00 25.03 . 1 10691 212 . ATOM C CB ALA E 212 . 91.877 179.918 51.225 1.00 17.20 . 1 10692 213 . ATOM N N TYR E 213 . 92.847 178.922 48.456 1.00 14.29 . 1 10693 213 . ATOM C CA TYR E 213 . 93.772 178.181 47.604 1.00 18.62 . 1 10694 213 . ATOM C C TYR E 213 . 94.385 179.023 46.501 1.00 21.84 . 1 10695 213 . ATOM O O TYR E 213 . 95.598 179.103 46.379 1.00 25.88 . 1 10696 213 . ATOM C CB TYR E 213 . 93.033 177.011 46.967 1.00 17.54 . 1 10697 213 . ATOM C CG TYR E 213 . 93.874 176.174 46.060 1.00 16.26 . 1 10698 213 . ATOM C CD1 TYR E 213 . 94.649 175.145 46.566 1.00 15.06 . 1 10699 213 . ATOM C CD2 TYR E 213 . 93.855 176.372 44.691 1.00 20.20 . 1 10700 213 . ATOM C CE1 TYR E 213 . 95.382 174.324 45.737 1.00 16.86 . 1 10701 213 . ATOM C CE2 TYR E 213 . 94.588 175.553 43.841 1.00 25.56 . 1 10702 213 . ATOM C CZ TYR E 213 . 95.350 174.524 44.374 1.00 23.98 . 1 10703 213 . ATOM O OH TYR E 213 . 96.061 173.681 43.544 1.00 34.04 . 1 10704 214 . ATOM N N LEU E 214 . 93.528 179.618 45.679 1.00 26.41 . 1 10705 214 . ATOM C CA LEU E 214 . 93.966 180.440 44.570 1.00 25.12 . 1 10706 214 . ATOM C C LEU E 214 . 94.654 181.688 45.037 1.00 28.35 . 1 10707 214 . ATOM O O LEU E 214 . 95.715 182.030 44.518 1.00 29.16 . 1 10708 214 . ATOM C CB LEU E 214 . 92.787 180.812 43.688 1.00 24.59 . 1 10709 214 . ATOM C CG LEU E 214 . 92.179 179.680 42.855 1.00 24.83 . 1 10710 214 . ATOM C CD1 LEU E 214 . 90.980 180.220 42.091 1.00 18.29 . 1 10711 214 . ATOM C CD2 LEU E 214 . 93.215 179.091 41.892 1.00 16.75 . 1 10712 215 . ATOM N N LYS E 215 . 94.073 182.346 46.040 1.00 31.52 . 1 10713 215 . ATOM C CA LYS E 215 . 94.637 183.590 46.579 1.00 34.44 . 1 10714 215 . ATOM C C LYS E 215 . 96.076 183.412 47.068 1.00 35.21 . 1 10715 215 . ATOM O O LYS E 215 . 96.891 184.329 46.997 1.00 37.71 . 1 10716 215 . ATOM C CB LYS E 215 . 93.761 184.142 47.709 1.00 32.18 . 1 10717 215 . ATOM C CG LYS E 215 . 94.194 185.512 48.233 1.00 34.79 . 1 10718 215 . ATOM C CD LYS E 215 . 93.495 185.869 49.551 1.00 41.42 . 1 10719 215 . ATOM C CE LYS E 215 . 92.086 186.449 49.338 1.00 51.83 . 1 10720 215 . ATOM N NZ LYS E 215 . 92.069 187.868 48.818 1.00 53.80 . 1 10721 216 . ATOM N N GLU E 216 . 96.390 182.214 47.530 1.00 36.63 . 1 10722 216 . ATOM C CA GLU E 216 . 97.716 181.915 48.022 1.00 37.15 . 1 10723 216 . ATOM C C GLU E 216 . 98.745 181.615 46.915 1.00 36.97 . 1 10724 216 . ATOM O O GLU E 216 . 99.943 181.505 47.199 1.00 40.10 . 1 10725 216 . ATOM C CB GLU E 216 . 97.636 180.723 48.971 1.00 44.81 . 1 10726 216 . ATOM C CG GLU E 216 . 98.894 180.507 49.800 1.00 56.91 . 1 10727 216 . ATOM C CD GLU E 216 . 98.960 179.133 50.439 1.00 64.77 . 1 10728 216 . ATOM O OE1 GLU E 216 . 97.890 178.569 50.786 1.00 66.89 . 1 10729 216 . ATOM O OE2 GLU E 216 . 100.097 178.625 50.585 1.00 69.72 . 1 10730 217 . ATOM N N ARG E 217 . 98.320 181.516 45.657 1.00 31.12 . 1 10731 217 . ATOM C CA ARG E 217 . 99.293 181.185 44.624 1.00 29.43 . 1 10732 217 . ATOM C C ARG E 217 . 99.095 181.752 43.228 1.00 26.68 . 1 10733 217 . ATOM O O ARG E 217 . 99.746 181.312 42.271 1.00 26.68 . 1 10734 217 . ATOM C CB ARG E 217 . 99.456 179.666 44.557 1.00 26.48 . 1 10735 217 . ATOM C CG ARG E 217 . 98.251 178.922 44.073 1.00 23.85 . 1 10736 217 . ATOM C CD ARG E 217 . 98.265 177.508 44.627 1.00 33.81 . 1 10737 217 . ATOM N NE ARG E 217 . 97.973 177.487 46.064 1.00 37.02 . 1 10738 217 . ATOM C CZ ARG E 217 . 98.083 176.415 46.846 1.00 34.19 . 1 10739 217 . ATOM N NH1 ARG E 217 . 98.497 175.256 46.350 1.00 22.37 . 1 10740 217 . ATOM N NH2 ARG E 217 . 97.719 176.490 48.122 1.00 36.61 . 1 10741 218 . ATOM N N THR E 218 . 98.240 182.755 43.113 1.00 21.49 . 1 10742 218 . ATOM C CA THR E 218 . 97.977 183.353 41.814 1.00 18.67 . 1 10743 218 . ATOM C C THR E 218 . 98.028 184.880 41.923 1.00 19.49 . 1 10744 218 . ATOM O O THR E 218 . 97.986 185.429 43.041 1.00 16.32 . 1 10745 218 . ATOM C CB THR E 218 . 96.582 182.915 41.264 1.00 15.06 . 1 10746 218 . ATOM O OG1 THR E 218 . 95.550 183.370 42.142 1.00 20.17 . 1 10747 218 . ATOM C CG2 THR E 218 . 96.480 181.403 41.150 1.00 8.59 . 1 10748 219 . ATOM N N ASP E 219 . 98.155 185.562 40.779 1.00 17.72 . 1 10749 219 . ATOM C CA ASP E 219 . 98.189 187.025 40.761 1.00 16.64 . 1 10750 219 . ATOM C C ASP E 219 . 96.996 187.603 40.009 1.00 22.32 . 1 10751 219 . ATOM O O ASP E 219 . 96.897 188.809 39.783 1.00 29.63 . 1 10752 219 . ATOM C CB ASP E 219 . 99.508 187.559 40.204 1.00 13.12 . 1 10753 219 . ATOM C CG ASP E 219 . 99.794 187.101 38.787 1.00 24.51 . 1 10754 219 . ATOM O OD1 ASP E 219 . 99.227 186.094 38.345 1.00 24.35 . 1 10755 219 . ATOM O OD2 ASP E 219 . 100.606 187.759 38.108 1.00 26.36 . 1 10756 220 . ATOM N N GLY E 220 . 96.064 186.731 39.662 1.00 22.23 . 1 10757 220 . ATOM C CA GLY E 220 . 94.868 187.145 38.964 1.00 21.71 . 1 10758 220 . ATOM C C GLY E 220 . 94.029 185.902 38.844 1.00 21.90 . 1 10759 220 . ATOM O O GLY E 220 . 94.581 184.810 38.771 1.00 21.90 . 1 10760 221 . ATOM N N VAL E 221 . 92.709 186.038 38.906 1.00 26.87 . 1 10761 221 . ATOM C CA VAL E 221 . 91.830 184.870 38.778 1.00 23.77 . 1 10762 221 . ATOM C C VAL E 221 . 90.718 185.130 37.791 1.00 23.43 . 1 10763 221 . ATOM O O VAL E 221 . 89.991 186.119 37.892 1.00 27.67 . 1 10764 221 . ATOM C CB VAL E 221 . 91.182 184.430 40.123 1.00 20.90 . 1 10765 221 . ATOM C CG1 VAL E 221 . 90.202 183.273 39.873 1.00 11.42 . 1 10766 221 . ATOM C CG2 VAL E 221 . 92.264 184.016 41.142 1.00 9.91 . 1 10767 222 . ATOM N N HIS E 222 . 90.615 184.242 36.817 1.00 22.69 . 1 10768 222 . ATOM C CA HIS E 222 . 89.578 184.338 35.798 1.00 21.70 . 1 10769 222 . ATOM C C HIS E 222 . 88.381 183.440 36.124 1.00 20.96 . 1 10770 222 . ATOM O O HIS E 222 . 88.548 182.245 36.361 1.00 23.52 . 1 10771 222 . ATOM C CB HIS E 222 . 90.148 183.940 34.445 1.00 15.38 . 1 10772 222 . ATOM C CG HIS E 222 . 89.107 183.748 33.392 1.00 9.71 . 1 10773 222 . ATOM N ND1 HIS E 222 . 88.405 184.795 32.841 1.00 3.79 . 1 10774 222 . ATOM C CD2 HIS E 222 . 88.659 182.624 32.783 1.00 10.91 . 1 10775 222 . ATOM C CE1 HIS E 222 . 87.571 184.325 31.933 1.00 14.73 . 1 10776 222 . ATOM N NE2 HIS E 222 . 87.705 183.011 31.881 1.00 6.50 . 1 10777 223 . ATOM N N LEU E 223 . 87.183 184.019 36.132 1.00 22.07 . 1 10778 223 . ATOM C CA LEU E 223 . 85.978 183.258 36.403 1.00 16.00 . 1 10779 223 . ATOM C C LEU E 223 . 85.312 182.849 35.103 1.00 15.88 . 1 10780 223 . ATOM O O LEU E 223 . 84.825 183.692 34.347 1.00 15.52 . 1 10781 223 . ATOM C CB LEU E 223 . 84.989 184.052 37.254 1.00 9.80 . 1 10782 223 . ATOM C CG LEU E 223 . 83.630 183.337 37.418 1.00 13.95 . 1 10783 223 . ATOM C CD1 LEU E 223 . 83.747 182.068 38.319 1.00 1.19 . 1 10784 223 . ATOM C CD2 LEU E 223 . 82.593 184.328 37.974 1.00 6.18 . 1 10785 224 . ATOM N N SER E 224 . 85.340 181.550 34.830 1.00 17.17 . 1 10786 224 . ATOM C CA SER E 224 . 84.711 181.004 33.641 1.00 13.76 . 1 10787 224 . ATOM C C SER E 224 . 83.434 180.310 34.111 1.00 15.44 . 1 10788 224 . ATOM O O SER E 224 . 83.456 179.150 34.538 1.00 18.12 . 1 10789 224 . ATOM C CB SER E 224 . 85.632 180.016 32.962 1.00 11.48 . 1 10790 224 . ATOM O OG SER E 224 . 85.149 179.778 31.665 1.00 16.36 . 1 10791 225 . ATOM N N LEU E 225 . 82.335 181.058 34.087 1.00 11.60 . 1 10792 225 . ATOM C CA LEU E 225 . 81.069 180.546 34.545 1.00 12.31 . 1 10793 225 . ATOM C C LEU E 225 . 80.154 180.043 33.437 1.00 13.32 . 1 10794 225 . ATOM O O LEU E 225 . 79.695 180.792 32.587 1.00 11.38 . 1 10795 225 . ATOM C CB LEU E 225 . 80.362 181.585 35.442 1.00 10.95 . 1 10796 225 . ATOM C CG LEU E 225 . 79.209 181.041 36.284 1.00 11.43 . 1 10797 225 . ATOM C CD1 LEU E 225 . 79.137 181.713 37.601 1.00 11.37 . 1 10798 225 . ATOM C CD2 LEU E 225 . 77.924 181.209 35.525 1.00 20.42 . 1 10799 226 . ATOM N N ASP E 226 . 79.924 178.740 33.460 1.00 16.84 . 1 10800 226 . ATOM C CA ASP E 226 . 79.041 178.082 32.524 1.00 17.38 . 1 10801 226 . ATOM C C ASP E 226 . 77.687 177.949 33.233 1.00 15.40 . 1 10802 226 . ATOM O O ASP E 226 . 77.590 177.321 34.292 1.00 15.74 . 1 10803 226 . ATOM C CB ASP E 226 . 79.595 176.701 32.184 1.00 18.58 . 1 10804 226 . ATOM C CG ASP E 226 . 78.728 175.943 31.184 1.00 18.34 . 1 10805 226 . ATOM O OD1 ASP E 226 . 77.551 176.321 30.953 1.00 20.14 . 1 10806 226 . ATOM O OD2 ASP E 226 . 79.217 174.930 30.655 1.00 16.44 . 1 10807 227 . ATOM N N LEU E 227 . 76.643 178.499 32.623 1.00 14.22 . 1 10808 227 . ATOM C CA LEU E 227 . 75.318 178.453 33.216 1.00 18.03 . 1 10809 227 . ATOM C C LEU E 227 . 74.795 177.051 33.495 1.00 17.02 . 1 10810 227 . ATOM O O LEU E 227 . 74.006 176.884 34.418 1.00 19.19 . 1 10811 227 . ATOM C CB LEU E 227 . 74.299 179.267 32.399 1.00 13.82 . 1 10812 227 . ATOM C CG LEU E 227 . 74.086 180.738 32.748 1.00 12.81 . 1 10813 227 . ATOM C CD1 LEU E 227 . 73.598 180.837 34.183 1.00 11.88 . 1 10814 227 . ATOM C CD2 LEU E 227 . 75.354 181.548 32.549 1.00 11.68 . 1 10815 228 . ATOM N N ASP E 228 . 75.251 176.043 32.747 1.00 15.95 . 1 10816 228 . ATOM C CA ASP E 228 . 74.771 174.675 32.993 1.00 16.07 . 1 10817 228 . ATOM C C ASP E 228 . 75.260 174.090 34.312 1.00 12.32 . 1 10818 228 . ATOM O O ASP E 228 . 74.926 172.961 34.658 1.00 14.34 . 1 10819 228 . ATOM C CB ASP E 228 . 75.004 173.716 31.788 1.00 18.07 . 1 10820 228 . ATOM C CG ASP E 228 . 76.477 173.375 31.542 1.00 18.07 . 1 10821 228 . ATOM O OD1 ASP E 228 . 77.297 173.459 32.481 1.00 16.04 . 1 10822 228 . ATOM O OD2 ASP E 228 . 76.826 172.971 30.406 1.00 13.79 . 1 10823 229 . ATOM N N GLY E 229 . 76.051 174.877 35.039 1.00 11.43 . 1 10824 229 . ATOM C CA GLY E 229 . 76.555 174.471 36.344 1.00 9.18 . 1 10825 229 . ATOM C C GLY E 229 . 75.423 174.579 37.354 1.00 11.91 . 1 10826 229 . ATOM O O GLY E 229 . 75.480 174.049 38.454 1.00 12.44 . 1 10827 230 . ATOM N N LEU E 230 . 74.409 175.358 37.011 1.00 13.05 . 1 10828 230 . ATOM C CA LEU E 230 . 73.256 175.478 37.868 1.00 9.69 . 1 10829 230 . ATOM C C LEU E 230 . 72.332 174.368 37.405 1.00 13.29 . 1 10830 230 . ATOM O O LEU E 230 . 72.455 173.899 36.271 1.00 17.11 . 1 10831 230 . ATOM C CB LEU E 230 . 72.545 176.814 37.656 1.00 8.23 . 1 10832 230 . ATOM C CG LEU E 230 . 73.105 178.051 38.328 1.00 13.73 . 1 10833 230 . ATOM C CD1 LEU E 230 . 74.214 178.619 37.455 1.00 11.04 . 1 10834 230 . ATOM C CD2 LEU E 230 . 71.978 179.067 38.536 1.00 8.55 . 1 10835 231 . ATOM N N ASP E 231 . 71.402 173.965 38.267 1.00 13.77 . 1 10836 231 . ATOM C CA ASP E 231 . 70.439 172.932 37.935 1.00 13.27 . 1 10837 231 . ATOM C C ASP E 231 . 69.542 173.406 36.773 1.00 14.41 . 1 10838 231 . ATOM O O ASP E 231 . 69.202 174.585 36.682 1.00 13.34 . 1 10839 231 . ATOM C CB ASP E 231 . 69.571 172.636 39.158 1.00 17.54 . 1 10840 231 . ATOM C CG ASP E 231 . 68.693 171.422 38.963 1.00 20.07 . 1 10841 231 . ATOM O OD1 ASP E 231 . 69.218 170.297 39.115 1.00 26.36 . 1 10842 231 . ATOM O OD2 ASP E 231 . 67.495 171.576 38.617 1.00 11.26 . 1 10843 232 . ATOM N N PRO E 232 . 69.171 172.490 35.859 1.00 11.55 . 1 10844 232 . ATOM C CA PRO E 232 . 68.313 172.826 34.719 1.00 11.18 . 1 10845 232 . ATOM C C PRO E 232 . 66.974 173.459 35.135 1.00 11.19 . 1 10846 232 . ATOM O O PRO E 232 . 66.277 174.033 34.301 1.00 15.34 . 1 10847 232 . ATOM C CB PRO E 232 . 68.086 171.465 34.059 1.00 13.27 . 1 10848 232 . ATOM C CG PRO E 232 . 69.349 170.718 34.341 1.00 10.25 . 1 10849 232 . ATOM C CD PRO E 232 . 69.599 171.078 35.788 1.00 10.09 . 1 10850 233 . ATOM N N SER E 233 . 66.596 173.315 36.406 1.00 8.94 . 1 10851 233 . ATOM C CA SER E 233 . 65.350 173.901 36.905 1.00 7.37 . 1 10852 233 . ATOM C C SER E 233 . 65.550 175.392 37.167 1.00 7.98 . 1 10853 233 . ATOM O O SER E 233 . 64.611 176.176 37.070 1.00 7.69 . 1 10854 233 . ATOM C CB SER E 233 . 64.889 173.202 38.176 1.00 1.69 . 1 10855 233 . ATOM O OG SER E 233 . 65.784 173.433 39.243 1.00 15.03 . 1 10856 234 . ATOM N N ASP E 234 . 66.786 175.760 37.488 1.00 8.49 . 1 10857 234 . ATOM C CA ASP E 234 . 67.152 177.140 37.736 1.00 12.56 . 1 10858 234 . ATOM C C ASP E 234 . 67.652 177.772 36.445 1.00 15.29 . 1 10859 234 . ATOM O O ASP E 234 . 67.387 178.942 36.181 1.00 23.90 . 1 10860 234 . ATOM C CB ASP E 234 . 68.261 177.228 38.788 1.00 15.22 . 1 10861 234 . ATOM C CG ASP E 234 . 67.834 176.695 40.130 1.00 16.87 . 1 10862 234 . ATOM O OD1 ASP E 234 . 66.934 177.295 40.748 1.00 10.30 . 1 10863 234 . ATOM O OD2 ASP E 234 . 68.400 175.670 40.570 1.00 29.21 . 1 10864 235 . ATOM N N ALA E 235 . 68.367 176.989 35.643 1.00 13.85 . 1 10865 235 . ATOM C CA ALA E 235 . 68.928 177.468 34.391 1.00 11.61 . 1 10866 235 . ATOM C C ALA E 235 . 68.537 176.522 33.257 1.00 15.02 . 1 10867 235 . ATOM O O ALA E 235 . 69.381 175.798 32.711 1.00 13.30 . 1 10868 235 . ATOM C CB ALA E 235 . 70.416 177.541 34.514 1.00 3.60 . 1 10869 236 . ATOM N N PRO E 236 . 67.253 176.545 32.858 1.00 12.36 . 1 10870 236 . ATOM C CA PRO E 236 . 66.774 175.672 31.784 1.00 11.47 . 1 10871 236 . ATOM C C PRO E 236 . 67.387 175.915 30.402 1.00 11.83 . 1 10872 236 . ATOM O O PRO E 236 . 67.608 174.960 29.667 1.00 15.04 . 1 10873 236 . ATOM C CB PRO E 236 . 65.253 175.894 31.811 1.00 8.99 . 1 10874 236 . ATOM C CG PRO E 236 . 65.118 177.277 32.253 1.00 12.63 . 1 10875 236 . ATOM C CD PRO E 236 . 66.179 177.425 33.339 1.00 11.10 . 1 10876 237 . ATOM N N GLY E 237 . 67.672 177.177 30.067 1.00 14.30 . 1 10877 237 . ATOM C CA GLY E 237 . 68.243 177.520 28.771 1.00 12.77 . 1 10878 237 . ATOM C C GLY E 237 . 69.698 177.200 28.477 1.00 12.24 . 1 10879 237 . ATOM O O GLY E 237 . 70.480 178.115 28.244 1.00 16.08 . 1 10880 238 . ATOM N N VAL E 238 . 70.050 175.916 28.456 1.00 6.23 . 1 10881 238 . ATOM C CA VAL E 238 . 71.409 175.470 28.158 1.00 9.56 . 1 10882 238 . ATOM C C VAL E 238 . 71.356 174.247 27.211 1.00 18.50 . 1 10883 238 . ATOM O O VAL E 238 . 70.426 173.426 27.268 1.00 20.18 . 1 10884 238 . ATOM C CB VAL E 238 . 72.209 175.117 29.445 1.00 6.14 . 1 10885 238 . ATOM C CG1 VAL E 238 . 72.299 176.331 30.351 1.00 1.53 . 1 10886 238 . ATOM C CG2 VAL E 238 . 71.600 173.903 30.171 1.00 1.19 . 1 10887 239 . ATOM N N GLY E 239 . 72.368 174.117 26.362 1.00 13.02 . 1 10888 239 . ATOM C CA GLY E 239 . 72.383 173.038 25.417 1.00 10.16 . 1 10889 239 . ATOM C C GLY E 239 . 72.691 171.673 25.963 1.00 15.18 . 1 10890 239 . ATOM O O GLY E 239 . 72.184 170.684 25.429 1.00 21.42 . 1 10891 240 . ATOM N N THR E 240 . 73.578 171.584 26.948 1.00 16.21 . 1 10892 240 . ATOM C CA THR E 240 . 73.921 170.272 27.516 1.00 17.66 . 1 10893 240 . ATOM C C THR E 240 . 73.679 170.250 29.023 1.00 13.20 . 1 10894 240 . ATOM O O THR E 240 . 74.611 170.177 29.816 1.00 19.63 . 1 10895 240 . ATOM C CB THR E 240 . 75.396 169.840 27.188 1.00 19.72 . 1 10896 240 . ATOM O OG1 THR E 240 . 76.303 170.786 27.740 1.00 36.78 . 1 10897 240 . ATOM C CG2 THR E 240 . 75.648 169.804 25.696 1.00 21.74 . 1 10898 241 . ATOM N N PRO E 241 . 72.407 170.279 29.433 1.00 13.37 . 1 10899 241 . ATOM C CA PRO E 241 . 72.010 170.270 30.844 1.00 15.08 . 1 10900 241 . ATOM C C PRO E 241 . 72.308 168.934 31.520 1.00 14.73 . 1 10901 241 . ATOM O O PRO E 241 . 72.416 167.892 30.865 1.00 17.91 . 1 10902 241 . ATOM C CB PRO E 241 . 70.510 170.517 30.769 1.00 11.35 . 1 10903 241 . ATOM C CG PRO E 241 . 70.143 169.741 29.569 1.00 8.93 . 1 10904 241 . ATOM C CD PRO E 241 . 71.228 170.102 28.570 1.00 15.44 . 1 10905 242 . ATOM N N VAL E 242 . 72.450 168.988 32.836 1.00 11.10 . 1 10906 242 . ATOM C CA VAL E 242 . 72.725 167.812 33.644 1.00 10.23 . 1 10907 242 . ATOM C C VAL E 242 . 71.955 168.011 34.954 1.00 14.27 . 1 10908 242 . ATOM O O VAL E 242 . 72.083 169.038 35.603 1.00 17.81 . 1 10909 242 . ATOM C CB VAL E 242 . 74.241 167.679 33.924 1.00 3.25 . 1 10910 242 . ATOM C CG1 VAL E 242 . 74.530 166.387 34.646 1.00 2.04 . 1 10911 242 . ATOM C CG2 VAL E 242 . 75.035 167.736 32.616 1.00 8.36 . 1 10912 243 . ATOM N N ILE E 243 . 71.117 167.060 35.336 1.00 14.92 . 1 10913 243 . ATOM C CA ILE E 243 . 70.383 167.256 36.571 1.00 17.69 . 1 10914 243 . ATOM C C ILE E 243 . 71.224 167.195 37.842 1.00 20.84 . 1 10915 243 . ATOM O O ILE E 243 . 72.362 166.702 37.843 1.00 23.03 . 1 10916 243 . ATOM C CB ILE E 243 . 69.236 166.273 36.711 1.00 17.01 . 1 10917 243 . ATOM C CG1 ILE E 243 . 69.764 164.856 36.785 1.00 17.31 . 1 10918 243 . ATOM C CG2 ILE E 243 . 68.265 166.444 35.573 1.00 22.98 . 1 10919 243 . ATOM C CD1 ILE E 243 . 68.686 163.881 37.128 1.00 16.37 . 1 10920 244 . ATOM N N GLY E 244 . 70.626 167.686 38.929 1.00 19.01 . 1 10921 244 . ATOM C CA GLY E 244 . 71.275 167.697 40.232 1.00 14.54 . 1 10922 244 . ATOM C C GLY E 244 . 72.400 168.697 40.310 1.00 11.99 . 1 10923 244 . ATOM O O GLY E 244 . 73.493 168.359 40.729 1.00 15.81 . 1 10924 245 . ATOM N N GLY E 245 . 72.122 169.927 39.890 1.00 18.97 . 1 10925 245 . ATOM C CA GLY E 245 . 73.121 170.976 39.912 1.00 14.97 . 1 10926 245 . ATOM C C GLY E 245 . 73.003 171.998 41.014 1.00 10.01 . 1 10927 245 . ATOM O O GLY E 245 . 72.169 171.891 41.907 1.00 5.09 . 1 10928 246 . ATOM N N LEU E 246 . 73.877 172.989 40.949 1.00 8.29 . 1 10929 246 . ATOM C CA LEU E 246 . 73.892 174.051 41.931 1.00 10.60 . 1 10930 246 . ATOM C C LEU E 246 . 72.607 174.868 41.854 1.00 11.36 . 1 10931 246 . ATOM O O LEU E 246 . 72.020 174.992 40.791 1.00 11.48 . 1 10932 246 . ATOM C CB LEU E 246 . 75.092 174.943 41.675 1.00 9.15 . 1 10933 246 . ATOM C CG LEU E 246 . 76.425 174.206 41.748 1.00 4.47 . 1 10934 246 . ATOM C CD1 LEU E 246 . 77.528 175.031 41.182 1.00 1.19 . 1 10935 246 . ATOM C CD2 LEU E 246 . 76.715 173.791 43.174 1.00 2.73 . 1 10936 247 . ATOM N N THR E 247 . 72.154 175.397 42.989 1.00 10.32 . 1 10937 247 . ATOM C CA THR E 247 . 70.932 176.202 43.028 1.00 6.58 . 1 10938 247 . ATOM C C THR E 247 . 71.198 177.685 42.746 1.00 12.44 . 1 10939 247 . ATOM O O THR E 247 . 72.344 178.141 42.681 1.00 19.86 . 1 10940 247 . ATOM C CB THR E 247 . 70.241 176.115 44.391 1.00 3.16 . 1 10941 247 . ATOM O OG1 THR E 247 . 71.027 176.795 45.369 1.00 9.68 . 1 10942 247 . ATOM C CG2 THR E 247 . 70.081 174.691 44.822 1.00 1.19 . 1 10943 248 . ATOM N N TYR E 248 . 70.117 178.430 42.596 1.00 12.16 . 1 10944 248 . ATOM C CA TYR E 248 . 70.170 179.855 42.348 1.00 13.73 . 1 10945 248 . ATOM C C TYR E 248 . 70.917 180.536 43.498 1.00 15.18 . 1 10946 248 . ATOM O O TYR E 248 . 71.838 181.319 43.271 1.00 19.73 . 1 10947 248 . ATOM C CB TYR E 248 . 68.728 180.375 42.257 1.00 11.11 . 1 10948 248 . ATOM C CG TYR E 248 . 68.576 181.847 41.976 1.00 10.35 . 1 10949 248 . ATOM C CD1 TYR E 248 . 68.922 182.383 40.729 1.00 12.96 . 1 10950 248 . ATOM C CD2 TYR E 248 . 68.072 182.711 42.960 1.00 9.38 . 1 10951 248 . ATOM C CE1 TYR E 248 . 68.771 183.748 40.463 1.00 13.49 . 1 10952 248 . ATOM C CE2 TYR E 248 . 67.914 184.067 42.709 1.00 13.96 . 1 10953 248 . ATOM C CZ TYR E 248 . 68.271 184.578 41.458 1.00 15.12 . 1 10954 248 . ATOM O OH TYR E 248 . 68.174 185.926 41.230 1.00 22.30 . 1 10955 249 . ATOM N N ARG E 249 . 70.514 180.206 44.723 1.00 15.24 . 1 10956 249 . ATOM C CA ARG E 249 . 71.101 180.755 45.946 1.00 14.92 . 1 10957 249 . ATOM C C ARG E 249 . 72.574 180.416 46.140 1.00 13.78 . 1 10958 249 . ATOM O O ARG E 249 . 73.350 181.265 46.567 1.00 16.61 . 1 10959 249 . ATOM C CB ARG E 249 . 70.283 180.310 47.175 1.00 11.52 . 1 10960 249 . ATOM C CG ARG E 249 . 69.074 181.195 47.443 1.00 11.03 . 1 10961 249 . ATOM C CD ARG E 249 . 68.114 180.583 48.445 1.00 12.54 . 1 10962 249 . ATOM N NE ARG E 249 . 68.718 180.320 49.737 1.00 11.95 . 1 10963 249 . ATOM C CZ ARG E 249 . 68.060 179.849 50.795 1.00 18.94 . 1 10964 249 . ATOM N NH1 ARG E 249 . 66.753 179.595 50.718 1.00 12.67 . 1 10965 249 . ATOM N NH2 ARG E 249 . 68.723 179.589 51.925 1.00 9.16 . 1 10966 250 . ATOM N N GLU E 250 . 72.955 179.181 45.818 1.00 12.98 . 1 10967 250 . ATOM C CA GLU E 250 . 74.340 178.750 45.950 1.00 11.48 . 1 10968 250 . ATOM C C GLU E 250 . 75.189 179.569 45.009 1.00 11.63 . 1 10969 250 . ATOM O O GLU E 250 . 76.297 179.978 45.354 1.00 16.78 . 1 10970 250 . ATOM C CB GLU E 250 . 74.500 177.262 45.633 1.00 11.51 . 1 10971 250 . ATOM C CG GLU E 250 . 74.083 176.365 46.760 1.00 15.67 . 1 10972 250 . ATOM C CD GLU E 250 . 74.146 174.889 46.425 1.00 18.42 . 1 10973 250 . ATOM O OE1 GLU E 250 . 73.895 174.509 45.266 1.00 20.83 . 1 10974 250 . ATOM O OE2 GLU E 250 . 74.427 174.095 47.346 1.00 25.30 . 1 10975 251 . ATOM N N SER E 251 . 74.657 179.819 43.819 1.00 10.39 . 1 10976 251 . ATOM C CA SER E 251 . 75.365 180.610 42.820 1.00 9.21 . 1 10977 251 . ATOM C C SER E 251 . 75.501 182.061 43.249 1.00 13.13 . 1 10978 251 . ATOM O O SER E 251 . 76.515 182.700 42.978 1.00 21.04 . 1 10979 251 . ATOM C CB SER E 251 . 74.673 180.512 41.469 1.00 11.00 . 1 10980 251 . ATOM O OG SER E 251 . 74.726 179.175 41.007 1.00 9.75 . 1 10981 252 . ATOM N N HIS E 252 . 74.491 182.602 43.909 1.00 12.18 . 1 10982 252 . ATOM C CA HIS E 252 . 74.606 183.969 44.358 1.00 11.49 . 1 10983 252 . ATOM C C HIS E 252 . 75.626 184.043 45.483 1.00 14.03 . 1 10984 252 . ATOM O O HIS E 252 . 76.497 184.899 45.472 1.00 18.14 . 1 10985 252 . ATOM C CB HIS E 252 . 73.251 184.511 44.792 1.00 16.12 . 1 10986 252 . ATOM C CG HIS E 252 . 72.455 185.099 43.665 1.00 19.35 . 1 10987 252 . ATOM N ND1 HIS E 252 . 72.778 186.305 43.079 1.00 13.79 . 1 10988 252 . ATOM C CD2 HIS E 252 . 71.364 184.642 43.003 1.00 17.98 . 1 10989 252 . ATOM C CE1 HIS E 252 . 71.921 186.568 42.109 1.00 9.29 . 1 10990 252 . ATOM N NE2 HIS E 252 . 71.055 185.574 42.042 1.00 19.94 . 1 10991 253 . ATOM N N LEU E 253 . 75.550 183.112 46.427 1.00 11.16 . 1 10992 253 . ATOM C CA LEU E 253 . 76.497 183.083 47.526 1.00 12.80 . 1 10993 253 . ATOM C C LEU E 253 . 77.929 183.025 46.982 1.00 11.22 . 1 10994 253 . ATOM O O LEU E 253 . 78.779 183.768 47.423 1.00 14.70 . 1 10995 253 . ATOM C CB LEU E 253 . 76.236 181.872 48.418 1.00 11.79 . 1 10996 253 . ATOM C CG LEU E 253 . 77.216 181.752 49.585 1.00 12.52 . 1 10997 253 . ATOM C CD1 LEU E 253 . 76.942 182.828 50.619 1.00 8.34 . 1 10998 253 . ATOM C CD2 LEU E 253 . 77.109 180.381 50.206 1.00 11.29 . 1 10999 254 . ATOM N N ALA E 254 . 78.182 182.132 46.029 1.00 11.44 . 1 11000 254 . ATOM C CA ALA E 254 . 79.502 181.985 45.418 1.00 12.91 . 1 11001 254 . ATOM C C ALA E 254 . 79.986 183.308 44.868 1.00 14.63 . 1 11002 254 . ATOM O O ALA E 254 . 81.086 183.745 45.189 1.00 16.42 . 1 11003 254 . ATOM C CB ALA E 254 . 79.463 180.948 44.296 1.00 17.62 . 1 11004 255 . ATOM N N MET E 255 . 79.155 183.948 44.046 1.00 15.71 . 1 11005 255 . ATOM C CA MET E 255 . 79.483 185.249 43.456 1.00 14.17 . 1 11006 255 . ATOM C C MET E 255 . 79.697 186.316 44.550 1.00 16.82 . 1 11007 255 . ATOM O O MET E 255 . 80.611 187.132 44.468 1.00 17.89 . 1 11008 255 . ATOM C CB MET E 255 . 78.377 185.694 42.479 1.00 8.69 . 1 11009 255 . ATOM C CG MET E 255 . 78.101 184.728 41.334 1.00 8.01 . 1 11010 255 . ATOM S SD MET E 255 . 79.521 184.411 40.237 1.00 14.27 . 1 11011 255 . ATOM C CE MET E 255 . 80.143 182.878 40.881 1.00 6.14 . 1 11012 256 . ATOM N N GLU E 256 . 78.867 186.282 45.587 1.00 15.94 . 1 11013 256 . ATOM C CA GLU E 256 . 78.964 187.229 46.685 1.00 14.88 . 1 11014 256 . ATOM C C GLU E 256 . 80.256 187.062 47.458 1.00 18.66 . 1 11015 256 . ATOM O O GLU E 256 . 80.892 188.043 47.842 1.00 27.77 . 1 11016 256 . ATOM C CB GLU E 256 . 77.773 187.064 47.620 1.00 15.60 . 1 11017 256 . ATOM C CG GLU E 256 . 76.465 187.470 46.974 1.00 11.21 . 1 11018 256 . ATOM C CD GLU E 256 . 75.269 187.246 47.865 1.00 14.65 . 1 11019 256 . ATOM O OE1 GLU E 256 . 75.230 186.219 48.563 1.00 5.77 . 1 11020 256 . ATOM O OE2 GLU E 256 . 74.357 188.104 47.859 1.00 28.86 . 1 11021 257 . ATOM N N MET E 257 . 80.668 185.816 47.633 1.00 17.31 . 1 11022 257 . ATOM C CA MET E 257 . 81.878 185.514 48.351 1.00 13.90 . 1 11023 257 . ATOM C C MET E 257 . 83.130 185.851 47.548 1.00 18.48 . 1 11024 257 . ATOM O O MET E 257 . 84.183 186.174 48.132 1.00 20.78 . 1 11025 257 . ATOM C CB MET E 257 . 81.850 184.062 48.784 1.00 14.61 . 1 11026 257 . ATOM C CG MET E 257 . 80.911 183.820 49.960 1.00 9.54 . 1 11027 257 . ATOM S SD MET E 257 . 80.975 182.120 50.444 1.00 19.73 . 1 11028 257 . ATOM C CE MET E 257 . 82.310 182.150 51.638 1.00 17.90 . 1 11029 258 . ATOM N N LEU E 258 . 83.010 185.802 46.217 1.00 16.11 . 1 11030 258 . ATOM C CA LEU E 258 . 84.133 186.145 45.336 1.00 14.95 . 1 11031 258 . ATOM C C LEU E 258 . 84.290 187.661 45.308 1.00 17.11 . 1 11032 258 . ATOM O O LEU E 258 . 85.404 188.175 45.399 1.00 19.74 . 1 11033 258 . ATOM C CB LEU E 258 . 83.925 185.634 43.903 1.00 6.78 . 1 11034 258 . ATOM C CG LEU E 258 . 84.067 184.134 43.632 1.00 10.50 . 1 11035 258 . ATOM C CD1 LEU E 258 . 83.816 183.833 42.162 1.00 9.87 . 1 11036 258 . ATOM C CD2 LEU E 258 . 85.433 183.669 44.037 1.00 6.95 . 1 11037 259 . ATOM N N ALA E 259 . 83.163 188.369 45.212 1.00 15.74 . 1 11038 259 . ATOM C CA ALA E 259 . 83.154 189.828 45.176 1.00 15.00 . 1 11039 259 . ATOM C C ALA E 259 . 83.908 190.325 46.419 1.00 15.74 . 1 11040 259 . ATOM O O ALA E 259 . 84.846 191.119 46.326 1.00 13.72 . 1 11041 259 . ATOM C CB ALA E 259 . 81.704 190.353 45.155 1.00 5.90 . 1 11042 260 . ATOM N N GLU E 260 . 83.532 189.769 47.564 1.00 14.64 . 1 11043 260 . ATOM C CA GLU E 260 . 84.151 190.084 48.841 1.00 19.07 . 1 11044 260 . ATOM C C GLU E 260 . 85.671 189.825 48.818 1.00 23.03 . 1 11045 260 . ATOM O O GLU E 260 . 86.458 190.672 49.239 1.00 28.45 . 1 11046 260 . ATOM C CB GLU E 260 . 83.492 189.201 49.889 1.00 21.54 . 1 11047 260 . ATOM C CG GLU E 260 . 84.005 189.330 51.285 1.00 25.06 . 1 11048 260 . ATOM C CD GLU E 260 . 83.343 188.322 52.196 1.00 30.68 . 1 11049 260 . ATOM O OE1 GLU E 260 . 83.629 187.107 52.028 1.00 30.49 . 1 11050 260 . ATOM O OE2 GLU E 260 . 82.522 188.749 53.046 1.00 35.69 . 1 11051 261 . ATOM N N ALA E 261 . 86.068 188.682 48.262 1.00 23.59 . 1 11052 261 . ATOM C CA ALA E 261 . 87.468 188.285 48.198 1.00 24.27 . 1 11053 261 . ATOM C C ALA E 261 . 88.312 189.191 47.337 1.00 21.39 . 1 11054 261 . ATOM O O ALA E 261 . 89.533 189.226 47.474 1.00 26.96 . 1 11055 261 . ATOM C CB ALA E 261 . 87.583 186.842 47.689 1.00 24.28 . 1 11056 262 . ATOM N N GLN E 262 . 87.663 189.868 46.405 1.00 19.02 . 1 11057 262 . ATOM C CA GLN E 262 . 88.346 190.763 45.481 1.00 19.81 . 1 11058 262 . ATOM C C GLN E 262 . 89.490 190.088 44.735 1.00 21.08 . 1 11059 262 . ATOM O O GLN E 262 . 90.561 190.673 44.557 1.00 30.11 . 1 11060 262 . ATOM C CB GLN E 262 . 88.853 192.015 46.201 1.00 13.61 . 1 11061 262 . ATOM C CG GLN E 262 . 87.764 192.911 46.704 1.00 24.13 . 1 11062 262 . ATOM C CD GLN E 262 . 88.315 194.128 47.406 1.00 33.91 . 1 11063 262 . ATOM O OE1 GLN E 262 . 88.493 194.138 48.628 1.00 41.57 . 1 11064 262 . ATOM N NE2 GLN E 262 . 88.599 195.167 46.636 1.00 41.15 . 1 11065 263 . ATOM N N ILE E 263 . 89.257 188.871 44.268 1.00 19.99 . 1 11066 263 . ATOM C CA ILE E 263 . 90.279 188.135 43.529 1.00 17.20 . 1 11067 263 . ATOM C C ILE E 263 . 89.982 187.973 42.039 1.00 17.05 . 1 11068 263 . ATOM O O ILE E 263 . 90.877 187.596 41.280 1.00 22.27 . 1 11069 263 . ATOM C CB ILE E 263 . 90.507 186.712 44.116 1.00 20.25 . 1 11070 263 . ATOM C CG1 ILE E 263 . 89.189 185.932 44.164 1.00 22.02 . 1 11071 263 . ATOM C CG2 ILE E 263 . 91.133 186.792 45.497 1.00 22.15 . 1 11072 263 . ATOM C CD1 ILE E 263 . 89.377 184.471 44.490 1.00 29.53 . 1 11073 264 . ATOM N N ILE E 264 . 88.731 188.202 41.629 1.00 19.57 . 1 11074 264 . ATOM C CA ILE E 264 . 88.332 188.046 40.226 1.00 18.20 . 1 11075 264 . ATOM C C ILE E 264 . 88.804 189.203 39.357 1.00 20.59 . 1 11076 264 . ATOM O O ILE E 264 . 88.424 190.347 39.585 1.00 21.86 . 1 11077 264 . ATOM C CB ILE E 264 . 86.821 187.832 40.079 1.00 9.00 . 1 11078 264 . ATOM C CG1 ILE E 264 . 86.398 186.584 40.872 1.00 15.85 . 1 11079 264 . ATOM C CG2 ILE E 264 . 86.450 187.701 38.595 1.00 7.39 . 1 11080 264 . ATOM C CD1 ILE E 264 . 87.186 185.276 40.543 1.00 14.87 . 1 11081 265 . ATOM N N THR E 265 . 89.638 188.883 38.364 1.00 21.24 . 1 11082 265 . ATOM C CA THR E 265 . 90.228 189.875 37.466 1.00 20.88 . 1 11083 265 . ATOM C C THR E 265 . 89.698 189.869 36.041 1.00 21.48 . 1 11084 265 . ATOM O O THR E 265 . 90.007 190.753 35.248 1.00 27.59 . 1 11085 265 . ATOM C CB THR E 265 . 91.774 189.758 37.477 1.00 19.91 . 1 11086 265 . ATOM O OG1 THR E 265 . 92.170 188.403 37.208 1.00 15.55 . 1 11087 265 . ATOM C CG2 THR E 265 . 92.305 190.162 38.839 1.00 3.16 . 1 11088 266 . ATOM N N SER E 266 . 88.930 188.845 35.717 1.00 22.37 . 1 11089 266 . ATOM C CA SER E 266 . 88.294 188.728 34.410 1.00 25.51 . 1 11090 266 . ATOM C C SER E 266 . 87.194 187.673 34.537 1.00 22.28 . 1 11091 266 . ATOM O O SER E 266 . 87.224 186.855 35.452 1.00 20.92 . 1 11092 266 . ATOM C CB SER E 266 . 89.303 188.349 33.330 1.00 26.82 . 1 11093 266 . ATOM O OG SER E 266 . 89.847 187.063 33.549 1.00 30.22 . 1 11094 267 . ATOM N N ALA E 267 . 86.206 187.717 33.654 1.00 21.40 . 1 11095 267 . ATOM C CA ALA E 267 . 85.111 186.752 33.713 1.00 20.46 . 1 11096 267 . ATOM C C ALA E 267 . 84.369 186.563 32.395 1.00 17.61 . 1 11097 267 . ATOM O O ALA E 267 . 84.477 187.363 31.472 1.00 14.28 . 1 11098 267 . ATOM C CB ALA E 267 . 84.130 187.148 34.804 1.00 14.46 . 1 11099 268 . ATOM N N GLU E 268 . 83.634 185.466 32.313 1.00 17.98 . 1 11100 268 . ATOM C CA GLU E 268 . 82.851 185.162 31.132 1.00 15.35 . 1 11101 268 . ATOM C C GLU E 268 . 81.688 184.271 31.542 1.00 14.01 . 1 11102 268 . ATOM O O GLU E 268 . 81.833 183.376 32.376 1.00 8.73 . 1 11103 268 . ATOM C CB GLU E 268 . 83.714 184.490 30.055 1.00 16.23 . 1 11104 268 . ATOM C CG GLU E 268 . 84.258 183.121 30.413 1.00 13.16 . 1 11105 268 . ATOM C CD GLU E 268 . 85.315 182.643 29.447 1.00 17.68 . 1 11106 268 . ATOM O OE1 GLU E 268 . 85.258 183.020 28.265 1.00 15.04 . 1 11107 268 . ATOM O OE2 GLU E 268 . 86.204 181.868 29.858 1.00 13.64 . 1 11108 269 . ATOM N N PHE E 269 . 80.511 184.612 31.032 1.00 13.59 . 1 11109 269 . ATOM C CA PHE E 269 . 79.288 183.863 31.302 1.00 14.42 . 1 11110 269 . ATOM C C PHE E 269 . 78.885 183.230 29.988 1.00 13.65 . 1 11111 269 . ATOM O O PHE E 269 . 78.579 183.920 29.013 1.00 11.22 . 1 11112 269 . ATOM C CB PHE E 269 . 78.218 184.794 31.882 1.00 13.51 . 1 11113 269 . ATOM C CG PHE E 269 . 78.504 185.190 33.305 1.00 11.58 . 1 11114 269 . ATOM C CD1 PHE E 269 . 79.536 186.069 33.593 1.00 10.36 . 1 11115 269 . ATOM C CD2 PHE E 269 . 77.810 184.597 34.365 1.00 7.62 . 1 11116 269 . ATOM C CE1 PHE E 269 . 79.887 186.350 34.913 1.00 9.42 . 1 11117 269 . ATOM C CE2 PHE E 269 . 78.149 184.868 35.689 1.00 6.70 . 1 11118 269 . ATOM C CZ PHE E 269 . 79.194 185.746 35.967 1.00 7.61 . 1 11119 270 . ATOM N N VAL E 270 . 78.923 181.903 29.964 1.00 15.41 . 1 11120 270 . ATOM C CA VAL E 270 . 78.656 181.148 28.746 1.00 13.53 . 1 11121 270 . ATOM C C VAL E 270 . 77.508 180.150 28.786 1.00 15.46 . 1 11122 270 . ATOM O O VAL E 270 . 76.920 179.868 29.838 1.00 8.99 . 1 11123 270 . ATOM C CB VAL E 270 . 79.924 180.347 28.331 1.00 11.54 . 1 11124 270 . ATOM C CG1 VAL E 270 . 81.088 181.300 28.083 1.00 14.35 . 1 11125 270 . ATOM C CG2 VAL E 270 . 80.292 179.311 29.420 1.00 6.00 . 1 11126 271 . ATOM N N GLU E 271 . 77.235 179.609 27.600 1.00 15.96 . 1 11127 271 . ATOM C CA GLU E 271 . 76.221 178.596 27.374 1.00 16.26 . 1 11128 271 . ATOM C C GLU E 271 . 74.766 179.001 27.511 1.00 15.88 . 1 11129 271 . ATOM O O GLU E 271 . 73.893 178.145 27.606 1.00 18.80 . 1 11130 271 . ATOM C CB GLU E 271 . 76.526 177.369 28.224 1.00 13.08 . 1 11131 271 . ATOM C CG GLU E 271 . 77.837 176.693 27.854 1.00 8.76 . 1 11132 271 . ATOM C CD GLU E 271 . 77.743 175.799 26.613 1.00 11.97 . 1 11133 271 . ATOM O OE1 GLU E 271 . 76.682 175.155 26.391 1.00 7.84 . 1 11134 271 . ATOM O OE2 GLU E 271 . 78.751 175.710 25.877 1.00 8.16 . 1 11135 272 . ATOM N N VAL E 272 . 74.496 180.298 27.511 1.00 15.70 . 1 11136 272 . ATOM C CA VAL E 272 . 73.116 180.761 27.602 1.00 17.32 . 1 11137 272 . ATOM C C VAL E 272 . 72.491 180.606 26.212 1.00 15.01 . 1 11138 272 . ATOM O O VAL E 272 . 72.996 181.167 25.254 1.00 15.17 . 1 11139 272 . ATOM C CB VAL E 272 . 73.053 182.247 28.059 1.00 16.36 . 1 11140 272 . ATOM C CG1 VAL E 272 . 71.639 182.791 27.948 1.00 11.58 . 1 11141 272 . ATOM C CG2 VAL E 272 . 73.559 182.376 29.475 1.00 4.98 . 1 11142 273 . ATOM N N ASN E 273 . 71.432 179.805 26.104 1.00 17.46 . 1 11143 273 . ATOM C CA ASN E 273 . 70.737 179.572 24.828 1.00 19.57 . 1 11144 273 . ATOM C C ASN E 273 . 69.243 179.893 24.990 1.00 21.75 . 1 11145 273 . ATOM O O ASN E 273 . 68.473 179.069 25.508 1.00 27.49 . 1 11146 273 . ATOM C CB ASN E 273 . 70.929 178.121 24.388 1.00 17.08 . 1 11147 273 . ATOM C CG ASN E 273 . 70.300 177.824 23.049 1.00 24.84 . 1 11148 273 . ATOM O OD1 ASN E 273 . 69.398 178.528 22.593 1.00 23.64 . 1 11149 273 . ATOM N ND2 ASN E 273 . 70.777 176.766 22.403 1.00 26.31 . 1 11150 274 . ATOM N N PRO E 274 . 68.811 181.087 24.516 1.00 20.09 . 1 11151 274 . ATOM C CA PRO E 274 . 67.425 181.591 24.578 1.00 19.78 . 1 11152 274 . ATOM C C PRO E 274 . 66.408 180.679 23.893 1.00 20.99 . 1 11153 274 . ATOM O O PRO E 274 . 65.243 180.627 24.264 1.00 21.06 . 1 11154 274 . ATOM C CB PRO E 274 . 67.506 182.914 23.827 1.00 16.54 . 1 11155 274 . ATOM C CG PRO E 274 . 68.925 183.293 23.905 1.00 15.25 . 1 11156 274 . ATOM C CD PRO E 274 . 69.655 182.015 23.747 1.00 17.16 . 1 11157 275 . ATOM N N ILE E 275 . 66.873 179.960 22.888 1.00 20.57 . 1 11158 275 . ATOM C CA ILE E 275 . 66.028 179.087 22.124 1.00 18.43 . 1 11159 275 . ATOM C C ILE E 275 . 65.661 177.797 22.844 1.00 17.49 . 1 11160 275 . ATOM O O ILE E 275 . 64.722 177.100 22.436 1.00 18.82 . 1 11161 275 . ATOM C CB ILE E 275 . 66.660 178.896 20.739 1.00 15.94 . 1 11162 275 . ATOM C CG1 ILE E 275 . 66.306 180.123 19.904 1.00 13.51 . 1 11163 275 . ATOM C CG2 ILE E 275 . 66.220 177.601 20.079 1.00 12.32 . 1 11164 275 . ATOM C CD1 ILE E 275 . 66.935 180.143 18.563 1.00 27.58 . 1 11165 276 . ATOM N N LEU E 276 . 66.318 177.542 23.974 1.00 13.51 . 1 11166 276 . ATOM C CA LEU E 276 . 66.046 176.335 24.756 1.00 15.28 . 1 11167 276 . ATOM C C LEU E 276 . 65.558 176.693 26.155 1.00 16.53 . 1 11168 276 . ATOM O O LEU E 276 . 65.272 175.816 26.981 1.00 19.99 . 1 11169 276 . ATOM C CB LEU E 276 . 67.322 175.498 24.870 1.00 13.70 . 1 11170 276 . ATOM C CG LEU E 276 . 67.952 174.868 23.627 1.00 4.52 . 1 11171 276 . ATOM C CD1 LEU E 276 . 69.244 174.108 24.018 1.00 1.19 . 1 11172 276 . ATOM C CD2 LEU E 276 . 66.958 173.943 22.967 1.00 1.19 . 1 11173 277 . ATOM N N ASP E 277 . 65.431 177.993 26.381 1.00 18.10 . 1 11174 277 . ATOM C CA ASP E 277 . 65.038 178.575 27.662 1.00 18.07 . 1 11175 277 . ATOM C C ASP E 277 . 63.526 178.772 27.883 1.00 19.40 . 1 11176 277 . ATOM O O ASP E 277 . 62.724 178.491 27.001 1.00 18.87 . 1 11177 277 . ATOM C CB ASP E 277 . 65.736 179.932 27.744 1.00 10.08 . 1 11178 277 . ATOM C CG ASP E 277 . 66.026 180.372 29.157 1.00 13.02 . 1 11179 277 . ATOM O OD1 ASP E 277 . 65.763 179.626 30.111 1.00 4.99 . 1 11180 277 . ATOM O OD2 ASP E 277 . 66.572 181.484 29.302 1.00 18.43 . 1 11181 278 . ATOM N N GLU E 278 . 63.152 179.246 29.076 1.00 17.42 . 1 11182 278 . ATOM C CA GLU E 278 . 61.755 179.546 29.403 1.00 19.20 . 1 11183 278 . ATOM C C GLU E 278 . 61.657 181.050 29.661 1.00 19.15 . 1 11184 278 . ATOM O O GLU E 278 . 61.908 181.519 30.768 1.00 21.63 . 1 11185 278 . ATOM C CB GLU E 278 . 61.306 178.824 30.667 1.00 23.33 . 1 11186 278 . ATOM C CG GLU E 278 . 61.430 177.323 30.630 1.00 33.89 . 1 11187 278 . ATOM C CD GLU E 278 . 61.333 176.690 32.025 1.00 43.22 . 1 11188 278 . ATOM O OE1 GLU E 278 . 61.638 177.372 33.034 1.00 50.97 . 1 11189 278 . ATOM O OE2 GLU E 278 . 60.966 175.498 32.119 1.00 42.30 . 1 11190 279 . ATOM N N ARG E 279 . 61.379 181.813 28.616 1.00 15.25 . 1 11191 279 . ATOM C CA ARG E 279 . 61.240 183.253 28.738 1.00 17.06 . 1 11192 279 . ATOM C C ARG E 279 . 62.450 183.998 29.281 1.00 19.40 . 1 11193 279 . ATOM O O ARG E 279 . 62.320 184.813 30.191 1.00 28.22 . 1 11194 279 . ATOM C CB ARG E 279 . 60.026 183.578 29.594 1.00 20.02 . 1 11195 279 . ATOM C CG ARG E 279 . 58.745 183.000 29.055 1.00 22.53 . 1 11196 279 . ATOM C CD ARG E 279 . 57.614 183.245 29.992 1.00 25.49 . 1 11197 279 . ATOM N NE ARG E 279 . 56.340 182.950 29.348 1.00 42.98 . 1 11198 279 . ATOM C CZ ARG E 279 . 55.898 181.719 29.096 1.00 50.43 . 1 11199 279 . ATOM N NH1 ARG E 279 . 56.638 180.662 29.439 1.00 52.38 . 1 11200 279 . ATOM N NH2 ARG E 279 . 54.710 181.544 28.521 1.00 50.39 . 1 11201 280 . ATOM N N ASN E 280 . 63.620 183.731 28.707 1.00 15.22 . 1 11202 280 . ATOM C CA ASN E 280 . 64.865 184.391 29.088 1.00 5.42 . 1 11203 280 . ATOM C C ASN E 280 . 65.310 184.205 30.550 1.00 11.13 . 1 11204 280 . ATOM O O ASN E 280 . 66.159 184.941 31.054 1.00 10.50 . 1 11205 280 . ATOM C CB ASN E 280 . 64.778 185.855 28.732 1.00 1.19 . 1 11206 280 . ATOM C CG ASN E 280 . 66.085 186.403 28.207 1.00 14.03 . 1 11207 280 . ATOM O OD1 ASN E 280 . 66.426 187.567 28.474 1.00 18.08 . 1 11208 280 . ATOM N ND2 ASN E 280 . 66.821 185.587 27.432 1.00 8.98 . 1 11209 281 . ATOM N N LYS E 281 . 64.783 183.173 31.203 1.00 11.94 . 1 11210 281 . ATOM C CA LYS E 281 . 65.126 182.871 32.581 1.00 12.28 . 1 11211 281 . ATOM C C LYS E 281 . 66.627 182.746 32.833 1.00 18.24 . 1 11212 281 . ATOM O O LYS E 281 . 67.146 183.281 33.818 1.00 21.01 . 1 11213 281 . ATOM C CB LYS E 281 . 64.469 181.573 32.996 1.00 9.16 . 1 11214 281 . ATOM C CG LYS E 281 . 64.778 181.212 34.413 1.00 15.76 . 1 11215 281 . ATOM C CD LYS E 281 . 63.989 180.021 34.871 1.00 18.84 . 1 11216 281 . ATOM C CE LYS E 281 . 64.127 179.833 36.372 1.00 15.12 . 1 11217 281 . ATOM N NZ LYS E 281 . 63.172 178.789 36.875 1.00 27.38 . 1 11218 282 . ATOM N N THR E 282 . 67.305 181.995 31.968 1.00 17.50 . 1 11219 282 . ATOM C CA THR E 282 . 68.742 181.752 32.086 1.00 16.42 . 1 11220 282 . ATOM C C THR E 282 . 69.599 183.016 31.899 1.00 16.78 . 1 11221 282 . ATOM O O THR E 282 . 70.520 183.262 32.667 1.00 13.73 . 1 11222 282 . ATOM C CB THR E 282 . 69.172 180.614 31.129 1.00 14.59 . 1 11223 282 . ATOM O OG1 THR E 282 . 68.311 179.488 31.328 1.00 18.42 . 1 11224 282 . ATOM C CG2 THR E 282 . 70.582 180.178 31.396 1.00 13.47 . 1 11225 283 . ATOM N N ALA E 283 . 69.284 183.833 30.903 1.00 16.73 . 1 11226 283 . ATOM C CA ALA E 283 . 70.040 185.060 30.683 1.00 10.91 . 1 11227 283 . ATOM C C ALA E 283 . 69.850 185.952 31.906 1.00 13.09 . 1 11228 283 . ATOM O O ALA E 283 . 70.747 186.686 32.322 1.00 10.30 . 1 11229 283 . ATOM C CB ALA E 283 . 69.542 185.772 29.436 1.00 9.06 . 1 11230 284 . ATOM N N SER E 284 . 68.657 185.890 32.473 1.00 13.71 . 1 11231 284 . ATOM C CA SER E 284 . 68.340 186.672 33.658 1.00 13.35 . 1 11232 284 . ATOM C C SER E 284 . 69.191 186.225 34.840 1.00 18.04 . 1 11233 284 . ATOM O O SER E 284 . 69.753 187.068 35.548 1.00 25.12 . 1 11234 284 . ATOM C CB SER E 284 . 66.864 186.524 33.997 1.00 6.37 . 1 11235 284 . ATOM O OG SER E 284 . 66.059 186.888 32.890 1.00 7.42 . 1 11236 285 . ATOM N N VAL E 285 . 69.296 184.908 35.041 1.00 13.89 . 1 11237 285 . ATOM C CA VAL E 285 . 70.102 184.359 36.132 1.00 13.49 . 1 11238 285 . ATOM C C VAL E 285 . 71.531 184.865 36.003 1.00 11.33 . 1 11239 285 . ATOM O O VAL E 285 . 72.109 185.387 36.953 1.00 13.55 . 1 11240 285 . ATOM C CB VAL E 285 . 70.122 182.823 36.098 1.00 15.34 . 1 11241 285 . ATOM C CG1 VAL E 285 . 70.951 182.276 37.256 1.00 14.15 . 1 11242 285 . ATOM C CG2 VAL E 285 . 68.702 182.289 36.149 1.00 15.08 . 1 11243 286 . ATOM N N ALA E 286 . 72.073 184.748 34.798 1.00 9.46 . 1 11244 286 . ATOM C CA ALA E 286 . 73.433 185.202 34.511 1.00 9.97 . 1 11245 286 . ATOM C C ALA E 286 . 73.619 186.668 34.875 1.00 7.18 . 1 11246 286 . ATOM O O ALA E 286 . 74.577 187.029 35.542 1.00 8.35 . 1 11247 286 . ATOM C CB ALA E 286 . 73.785 184.962 33.021 1.00 8.20 . 1 11248 287 . ATOM N N VAL E 287 . 72.676 187.510 34.480 1.00 13.29 . 1 11249 287 . ATOM C CA VAL E 287 . 72.784 188.935 34.776 1.00 16.71 . 1 11250 287 . ATOM C C VAL E 287 . 72.750 189.217 36.285 1.00 20.30 . 1 11251 287 . ATOM O O VAL E 287 . 73.496 190.073 36.787 1.00 18.28 . 1 11252 287 . ATOM C CB VAL E 287 . 71.703 189.739 34.044 1.00 10.90 . 1 11253 287 . ATOM C CG1 VAL E 287 . 71.670 191.167 34.555 1.00 1.19 . 1 11254 287 . ATOM C CG2 VAL E 287 . 71.972 189.704 32.553 1.00 3.71 . 1 11255 288 . ATOM N N ALA E 288 . 71.898 188.480 36.999 1.00 17.35 . 1 11256 288 . ATOM C CA ALA E 288 . 71.791 188.633 38.446 1.00 15.09 . 1 11257 288 . ATOM C C ALA E 288 . 73.106 188.185 39.104 1.00 20.43 . 1 11258 288 . ATOM O O ALA E 288 . 73.611 188.861 40.003 1.00 22.56 . 1 11259 288 . ATOM C CB ALA E 288 . 70.645 187.822 38.966 1.00 3.74 . 1 11260 289 . ATOM N N LEU E 289 . 73.649 187.049 38.647 1.00 19.62 . 1 11261 289 . ATOM C CA LEU E 289 . 74.909 186.522 39.159 1.00 16.14 . 1 11262 289 . ATOM C C LEU E 289 . 76.035 187.508 38.867 1.00 19.56 . 1 11263 289 . ATOM O O LEU E 289 . 76.925 187.687 39.694 1.00 24.47 . 1 11264 289 . ATOM C CB LEU E 289 . 75.227 185.170 38.534 1.00 14.52 . 1 11265 289 . ATOM C CG LEU E 289 . 74.301 184.014 38.926 1.00 20.48 . 1 11266 289 . ATOM C CD1 LEU E 289 . 74.787 182.737 38.302 1.00 12.07 . 1 11267 289 . ATOM C CD2 LEU E 289 . 74.254 183.851 40.428 1.00 24.80 . 1 11268 290 . ATOM N N MET E 290 . 76.002 188.149 37.698 1.00 14.24 . 1 11269 290 . ATOM C CA MET E 290 . 77.022 189.133 37.381 1.00 18.00 . 1 11270 290 . ATOM C C MET E 290 . 76.944 190.290 38.392 1.00 17.32 . 1 11271 290 . ATOM O O MET E 290 . 77.968 190.745 38.897 1.00 15.59 . 1 11272 290 . ATOM C CB MET E 290 . 76.856 189.660 35.954 1.00 21.12 . 1 11273 290 . ATOM C CG MET E 290 . 77.467 188.771 34.888 1.00 24.26 . 1 11274 290 . ATOM S SD MET E 290 . 77.146 189.364 33.208 1.00 29.94 . 1 11275 290 . ATOM C CE MET E 290 . 75.986 188.161 32.561 1.00 23.44 . 1 11276 291 . ATOM N N GLY E 291 . 75.722 190.712 38.726 1.00 17.11 . 1 11277 291 . ATOM C CA GLY E 291 . 75.524 191.804 39.672 1.00 17.23 . 1 11278 291 . ATOM C C GLY E 291 . 76.206 191.544 40.998 1.00 15.74 . 1 11279 291 . ATOM O O GLY E 291 . 76.886 192.416 41.534 1.00 24.06 . 1 11280 292 . ATOM N N SER E 292 . 76.039 190.324 41.499 1.00 12.76 . 1 11281 292 . ATOM C CA SER E 292 . 76.620 189.883 42.755 1.00 10.59 . 1 11282 292 . ATOM C C SER E 292 . 78.120 189.840 42.638 1.00 14.12 . 1 11283 292 . ATOM O O SER E 292 . 78.821 190.273 43.546 1.00 20.09 . 1 11284 292 . ATOM C CB SER E 292 . 76.133 188.483 43.106 1.00 14.92 . 1 11285 292 . ATOM O OG SER E 292 . 74.771 188.480 43.455 1.00 24.40 . 1 11286 293 . ATOM N N LEU E 293 . 78.612 189.280 41.535 1.00 14.73 . 1 11287 293 . ATOM C CA LEU E 293 . 80.047 189.195 41.300 1.00 15.02 . 1 11288 293 . ATOM C C LEU E 293 . 80.657 190.610 41.401 1.00 15.41 . 1 11289 293 . ATOM O O LEU E 293 . 81.630 190.834 42.127 1.00 16.20 . 1 11290 293 . ATOM C CB LEU E 293 . 80.330 188.580 39.921 1.00 11.64 . 1 11291 293 . ATOM C CG LEU E 293 . 81.806 188.511 39.481 1.00 14.03 . 1 11292 293 . ATOM C CD1 LEU E 293 . 82.588 187.547 40.358 1.00 10.66 . 1 11293 293 . ATOM C CD2 LEU E 293 . 81.942 188.090 38.023 1.00 10.35 . 1 11294 294 . ATOM N N PHE E 294 . 80.015 191.580 40.757 1.00 13.47 . 1 11295 294 . ATOM C CA PHE E 294 . 80.506 192.944 40.774 1.00 13.18 . 1 11296 294 . ATOM C C PHE E 294 . 80.114 193.769 42.003 1.00 21.08 . 1 11297 294 . ATOM O O PHE E 294 . 80.076 194.999 41.954 1.00 24.11 . 1 11298 294 . ATOM C CB PHE E 294 . 80.198 193.643 39.452 1.00 6.18 . 1 11299 294 . ATOM C CG PHE E 294 . 80.927 193.032 38.276 1.00 11.02 . 1 11300 294 . ATOM C CD1 PHE E 294 . 82.312 193.125 38.174 1.00 9.95 . 1 11301 294 . ATOM C CD2 PHE E 294 . 80.245 192.304 37.307 1.00 9.08 . 1 11302 294 . ATOM C CE1 PHE E 294 . 82.996 192.496 37.131 1.00 5.01 . 1 11303 294 . ATOM C CE2 PHE E 294 . 80.927 191.673 36.265 1.00 7.67 . 1 11304 294 . ATOM C CZ PHE E 294 . 82.303 191.772 36.184 1.00 8.11 . 1 11305 295 . ATOM N N GLY E 295 . 79.796 193.084 43.099 1.00 18.45 . 1 11306 295 . ATOM C CA GLY E 295 . 79.516 193.780 44.341 1.00 15.43 . 1 11307 295 . ATOM C C GLY E 295 . 78.130 194.093 44.848 1.00 18.62 . 1 11308 295 . ATOM O O GLY E 295 . 78.011 194.676 45.930 1.00 16.95 . 1 11309 296 . ATOM N N GLU E 296 . 77.101 193.729 44.089 1.00 19.73 . 1 11310 296 . ATOM C CA GLU E 296 . 75.705 193.975 44.475 1.00 18.33 . 1 11311 296 . ATOM C C GLU E 296 . 75.418 193.263 45.782 1.00 19.34 . 1 11312 296 . ATOM O O GLU E 296 . 75.743 192.089 45.935 1.00 21.09 . 1 11313 296 . ATOM C CB GLU E 296 . 74.791 193.423 43.394 1.00 25.30 . 1 11314 296 . ATOM C CG GLU E 296 . 73.396 193.994 43.334 1.00 32.62 . 1 11315 296 . ATOM C CD GLU E 296 . 72.776 193.753 41.969 1.00 33.60 . 1 11316 296 . ATOM O OE1 GLU E 296 . 72.416 192.596 41.693 1.00 40.34 . 1 11317 296 . ATOM O OE2 GLU E 296 . 72.695 194.702 41.155 1.00 41.30 . 1 11318 297 . ATOM N N LYS E 297 . 74.817 193.972 46.733 1.00 18.94 . 1 11319 297 . ATOM C CA LYS E 297 . 74.521 193.384 48.036 1.00 14.47 . 1 11320 297 . ATOM C C LYS E 297 . 73.094 193.609 48.452 1.00 15.59 . 1 11321 297 . ATOM O O LYS E 297 . 72.464 194.574 48.028 1.00 20.86 . 1 11322 297 . ATOM C CB LYS E 297 . 75.469 193.929 49.095 1.00 11.23 . 1 11323 297 . ATOM C CG LYS E 297 . 76.924 193.654 48.752 1.00 17.40 . 1 11324 297 . ATOM C CD LYS E 297 . 77.888 194.281 49.730 1.00 19.06 . 1 11325 297 . ATOM C CE LYS E 297 . 77.737 193.659 51.120 1.00 27.77 . 1 11326 297 . ATOM N NZ LYS E 297 . 78.687 194.246 52.132 1.00 31.56 . 1 11327 298 . ATOM N N LEU E 298 . 72.591 192.707 49.289 1.00 20.89 . 1 11328 298 . ATOM C CA LEU E 298 . 71.209 192.763 49.767 1.00 21.78 . 1 11329 298 . ATOM C C LEU E 298 . 70.999 193.819 50.829 1.00 24.94 . 1 11330 298 . ATOM O O LEU E 298 . 69.903 194.359 50.962 1.00 23.54 . 1 11331 298 . ATOM C CB LEU E 298 . 70.775 191.398 50.291 1.00 18.90 . 1 11332 298 . ATOM C CG LEU E 298 . 70.805 190.259 49.273 1.00 17.53 . 1 11333 298 . ATOM C CD1 LEU E 298 . 70.369 188.959 49.941 1.00 18.48 . 1 11334 298 . ATOM C CD2 LEU E 298 . 69.893 190.599 48.098 1.00 8.47 . 1 11335 299 . ATOM N N MET E 299 . 72.048 194.066 51.609 1.00 30.62 . 1 11336 299 . ATOM C CA MET E 299 . 72.031 195.074 52.658 1.00 34.21 . 1 11337 299 . ATOM C C MET E 299 . 73.136 196.094 52.359 1.00 35.51 . 1 11338 299 . ATOM O O MET E 299 . 72.975 197.269 52.744 1.00 38.16 . 1 11339 299 . ATOM C CB MET E 299 . 72.231 194.415 54.031 1.00 36.33 . 1 11340 299 . ATOM C CG MET E 299 . 72.540 195.375 55.195 1.00 47.89 . 1 11341 299 . ATOM S SD MET E 299 . 71.733 197.066 55.232 1.00 50.00 . 1 11342 299 . ATOM C CE MET E 299 . 72.403 197.681 56.738 1.00 50.10 . 1 11343 299 . ATOM O OXT MET E 299 . 74.146 195.721 51.716 1.00 41.86 . 1 11344 #299 . TER # . . MET E 299 . . . . . . . 1 11345 2 . ATOM N N LYS F 2 . 50.161 178.290 77.516 1.00 25.75 . 1 11346 2 . ATOM C CA LYS F 2 . 49.331 179.526 77.583 1.00 27.30 . 1 11347 2 . ATOM C C LYS F 2 . 48.253 179.503 76.505 1.00 26.35 . 1 11348 2 . ATOM O O LYS F 2 . 48.512 179.133 75.362 1.00 33.47 . 1 11349 2 . ATOM C CB LYS F 2 . 50.214 180.781 77.436 1.00 26.22 . 1 11350 2 . ATOM C CG LYS F 2 . 49.476 182.110 77.526 1.00 26.58 . 1 11351 2 . ATOM C CD LYS F 2 . 50.395 183.259 77.918 1.00 31.98 . 1 11352 2 . ATOM C CE LYS F 2 . 50.867 183.152 79.382 1.00 42.76 . 1 11353 2 . ATOM N NZ LYS F 2 . 51.621 184.354 79.902 1.00 40.68 . 1 11354 3 . ATOM N N PRO F 3 . 47.019 179.878 76.866 1.00 21.76 . 1 11355 3 . ATOM C CA PRO F 3 . 45.904 179.894 75.912 1.00 21.58 . 1 11356 3 . ATOM C C PRO F 3 . 46.169 180.862 74.766 1.00 21.63 . 1 11357 3 . ATOM O O PRO F 3 . 46.876 181.862 74.924 1.00 21.56 . 1 11358 3 . ATOM C CB PRO F 3 . 44.725 180.369 76.774 1.00 21.38 . 1 11359 3 . ATOM C CG PRO F 3 . 45.100 179.921 78.171 1.00 17.91 . 1 11360 3 . ATOM C CD PRO F 3 . 46.567 180.263 78.218 1.00 15.50 . 1 11361 4 . ATOM N N ILE F 4 . 45.595 180.561 73.610 1.00 22.68 . 1 11362 4 . ATOM C CA ILE F 4 . 45.770 181.416 72.448 1.00 24.73 . 1 11363 4 . ATOM C C ILE F 4 . 44.476 182.122 72.068 1.00 20.96 . 1 11364 4 . ATOM O O ILE F 4 . 43.385 181.602 72.294 1.00 21.74 . 1 11365 4 . ATOM C CB ILE F 4 . 46.282 180.608 71.220 1.00 25.50 . 1 11366 4 . ATOM C CG1 ILE F 4 . 47.605 179.904 71.557 1.00 25.97 . 1 11367 4 . ATOM C CG2 ILE F 4 . 46.489 181.545 70.023 1.00 21.36 . 1 11368 4 . ATOM C CD1 ILE F 4 . 48.099 178.958 70.478 1.00 31.98 . 1 11369 5 . ATOM N N SER F 5 . 44.615 183.328 71.528 1.00 17.87 . 1 11370 5 . ATOM C CA SER F 5 . 43.480 184.111 71.068 1.00 17.81 . 1 11371 5 . ATOM C C SER F 5 . 43.789 184.614 69.676 1.00 21.46 . 1 11372 5 . ATOM O O SER F 5 . 44.729 185.381 69.478 1.00 24.75 . 1 11373 5 . ATOM C CB SER F 5 . 43.208 185.313 71.964 1.00 11.94 . 1 11374 5 . ATOM O OG SER F 5 . 42.744 184.902 73.220 1.00 20.25 . 1 11375 6 . ATOM N N ILE F 6 . 43.006 184.149 68.712 1.00 21.15 . 1 11376 6 . ATOM C CA ILE F 6 . 43.162 184.556 67.338 1.00 20.68 . 1 11377 6 . ATOM C C ILE F 6 . 42.361 185.806 67.048 1.00 22.20 . 1 11378 6 . ATOM O O ILE F 6 . 41.201 185.925 67.465 1.00 23.80 . 1 11379 6 . ATOM C CB ILE F 6 . 42.694 183.456 66.394 1.00 20.25 . 1 11380 6 . ATOM C CG1 ILE F 6 . 43.663 182.293 66.457 1.00 14.57 . 1 11381 6 . ATOM C CG2 ILE F 6 . 42.581 183.969 64.966 1.00 14.46 . 1 11382 6 . ATOM C CD1 ILE F 6 . 43.210 181.125 65.612 1.00 22.39 . 1 11383 7 . ATOM N N ILE F 7 . 43.014 186.738 66.353 1.00 17.25 . 1 11384 7 . ATOM C CA ILE F 7 . 42.404 187.983 65.917 1.00 14.22 . 1 11385 7 . ATOM C C ILE F 7 . 42.690 188.154 64.419 1.00 15.52 . 1 11386 7 . ATOM O O ILE F 7 . 43.851 188.161 64.010 1.00 12.53 . 1 11387 7 . ATOM C CB ILE F 7 . 42.954 189.229 66.682 1.00 15.54 . 1 11388 7 . ATOM C CG1 ILE F 7 . 42.588 189.147 68.180 1.00 14.86 . 1 11389 7 . ATOM C CG2 ILE F 7 . 42.405 190.528 66.036 1.00 3.34 . 1 11390 7 . ATOM C CD1 ILE F 7 . 43.339 190.133 69.075 1.00 4.99 . 1 11391 8 . ATOM N N GLY F 8 . 41.634 188.164 63.600 1.00 12.32 . 1 11392 8 . ATOM C CA GLY F 8 . 41.805 188.392 62.182 1.00 12.05 . 1 11393 8 . ATOM C C GLY F 8 . 41.811 189.896 61.881 1.00 16.27 . 1 11394 8 . ATOM O O GLY F 8 . 41.062 190.653 62.487 1.00 13.47 . 1 11395 9 . ATOM N N VAL F 9 . 42.691 190.347 60.994 1.00 14.13 . 1 11396 9 . ATOM C CA VAL F 9 . 42.747 191.750 60.636 1.00 18.44 . 1 11397 9 . ATOM C C VAL F 9 . 42.740 191.790 59.124 1.00 19.23 . 1 11398 9 . ATOM O O VAL F 9 . 43.790 191.795 58.481 1.00 20.31 . 1 11399 9 . ATOM C CB VAL F 9 . 44.023 192.431 61.125 1.00 20.56 . 1 11400 9 . ATOM C CG1 VAL F 9 . 43.939 193.920 60.862 1.00 20.86 . 1 11401 9 . ATOM C CG2 VAL F 9 . 44.233 192.170 62.584 1.00 18.72 . 1 11402 10 . ATOM N N PRO F 10 . 41.541 191.815 58.534 1.00 20.98 . 1 11403 10 . ATOM C CA PRO F 10 . 41.310 191.847 57.088 1.00 16.25 . 1 11404 10 . ATOM C C PRO F 10 . 41.724 193.179 56.469 1.00 16.80 . 1 11405 10 . ATOM O O PRO F 10 . 40.914 193.897 55.904 1.00 20.15 . 1 11406 10 . ATOM C CB PRO F 10 . 39.808 191.575 56.997 1.00 11.63 . 1 11407 10 . ATOM C CG PRO F 10 . 39.284 192.245 58.209 1.00 16.96 . 1 11408 10 . ATOM C CD PRO F 10 . 40.264 191.845 59.273 1.00 20.44 . 1 11409 11 . ATOM N N MET F 11 . 43.023 193.445 56.505 1.00 26.69 . 1 11410 11 . ATOM C CA MET F 11 . 43.615 194.682 55.998 1.00 25.73 . 1 11411 11 . ATOM C C MET F 11 . 44.354 194.570 54.661 1.00 23.92 . 1 11412 11 . ATOM O O MET F 11 . 45.159 193.669 54.468 1.00 22.79 . 1 11413 11 . ATOM C CB MET F 11 . 44.612 195.205 57.042 1.00 27.41 . 1 11414 11 . ATOM C CG MET F 11 . 45.406 196.428 56.618 1.00 31.99 . 1 11415 11 . ATOM S SD MET F 11 . 44.470 197.945 56.820 1.00 35.89 . 1 11416 11 . ATOM C CE MET F 11 . 45.085 198.389 58.479 1.00 27.02 . 1 11417 12 . ATOM N N ASP F 12 . 44.075 195.498 53.749 1.00 27.81 . 1 11418 12 . ATOM C CA ASP F 12 . 44.775 195.556 52.465 1.00 28.78 . 1 11419 12 . ATOM C C ASP F 12 . 45.140 197.003 52.104 1.00 27.96 . 1 11420 12 . ATOM O O ASP F 12 . 45.829 197.257 51.118 1.00 27.00 . 1 11421 12 . ATOM C CB ASP F 12 . 44.025 194.830 51.327 1.00 32.38 . 1 11422 12 . ATOM C CG ASP F 12 . 42.706 195.479 50.938 1.00 35.51 . 1 11423 12 . ATOM O OD1 ASP F 12 . 42.344 196.556 51.460 1.00 33.05 . 1 11424 12 . ATOM O OD2 ASP F 12 . 42.027 194.876 50.072 1.00 39.44 . 1 11425 13 . ATOM N N LEU F 13 . 44.750 197.930 52.978 1.00 28.48 . 1 11426 13 . ATOM C CA LEU F 13 . 45.025 199.354 52.792 1.00 30.26 . 1 11427 13 . ATOM C C LEU F 13 . 46.494 199.719 52.991 1.00 30.84 . 1 11428 13 . ATOM O O LEU F 13 . 46.899 200.865 52.758 1.00 31.05 . 1 11429 13 . ATOM C CB LEU F 13 . 44.163 200.176 53.739 1.00 30.41 . 1 11430 13 . ATOM C CG LEU F 13 . 42.661 200.114 53.449 1.00 31.95 . 1 11431 13 . ATOM C CD1 LEU F 13 . 41.884 200.786 54.564 1.00 27.86 . 1 11432 13 . ATOM C CD2 LEU F 13 . 42.366 200.772 52.110 1.00 22.47 . 1 11433 14 . ATOM N N GLY F 14 . 47.276 198.748 53.464 1.00 27.09 . 1 11434 14 . ATOM C CA GLY F 14 . 48.695 198.959 53.675 1.00 20.61 . 1 11435 14 . ATOM C C GLY F 14 . 49.484 198.844 52.379 1.00 21.60 . 1 11436 14 . ATOM O O GLY F 14 . 50.672 199.192 52.314 1.00 16.58 . 1 11437 15 . ATOM N N GLN F 15 . 48.815 198.371 51.332 1.00 20.73 . 1 11438 15 . ATOM C CA GLN F 15 . 49.453 198.209 50.033 1.00 23.05 . 1 11439 15 . ATOM C C GLN F 15 . 48.399 198.299 48.937 1.00 24.69 . 1 11440 15 . ATOM O O GLN F 15 . 47.257 198.680 49.213 1.00 27.66 . 1 11441 15 . ATOM C CB GLN F 15 . 50.257 196.899 49.979 1.00 25.19 . 1 11442 15 . ATOM C CG GLN F 15 . 49.536 195.676 50.554 1.00 26.83 . 1 11443 15 . ATOM C CD GLN F 15 . 48.664 195.002 49.531 1.00 27.79 . 1 11444 15 . ATOM O OE1 GLN F 15 . 49.146 194.195 48.729 1.00 25.86 . 1 11445 15 . ATOM N NE2 GLN F 15 . 47.381 195.345 49.529 1.00 25.07 . 1 11446 16 . ATOM N N THR F 16 . 48.757 197.922 47.713 1.00 23.99 . 1 11447 16 . ATOM C CA THR F 16 . 47.827 198.057 46.601 1.00 25.16 . 1 11448 16 . ATOM C C THR F 16 . 47.179 196.829 46.002 1.00 25.84 . 1 11449 16 . ATOM O O THR F 16 . 46.233 196.969 45.242 1.00 31.27 . 1 11450 16 . ATOM C CB THR F 16 . 48.457 198.862 45.453 1.00 19.64 . 1 11451 16 . ATOM O OG1 THR F 16 . 49.645 198.204 44.998 1.00 29.09 . 1 11452 16 . ATOM C CG2 THR F 16 . 48.815 200.257 45.923 1.00 16.14 . 1 11453 17 . ATOM N N ARG F 17 . 47.682 195.639 46.298 1.00 23.37 . 1 11454 17 . ATOM C CA ARG F 17 . 47.088 194.439 45.728 1.00 20.64 . 1 11455 17 . ATOM C C ARG F 17 . 45.893 194.026 46.576 1.00 24.06 . 1 11456 17 . ATOM O O ARG F 17 . 46.012 193.766 47.773 1.00 25.93 . 1 11457 17 . ATOM C CB ARG F 17 . 48.109 193.308 45.671 1.00 16.51 . 1 11458 17 . ATOM C CG ARG F 17 . 49.451 193.736 45.117 1.00 19.79 . 1 11459 17 . ATOM C CD ARG F 17 . 49.519 193.535 43.622 1.00 27.09 . 1 11460 17 . ATOM N NE ARG F 17 . 50.427 192.437 43.275 1.00 30.43 . 1 11461 17 . ATOM C CZ ARG F 17 . 50.144 191.462 42.410 1.00 32.92 . 1 11462 17 . ATOM N NH1 ARG F 17 . 48.972 191.429 41.788 1.00 37.12 . 1 11463 17 . ATOM N NH2 ARG F 17 . 51.035 190.507 42.171 1.00 35.37 . 1 11464 18 . ATOM N N ARG F 18 . 44.722 193.993 45.965 1.00 26.90 . 1 11465 18 . ATOM C CA ARG F 18 . 43.535 193.599 46.701 1.00 30.33 . 1 11466 18 . ATOM C C ARG F 18 . 43.537 192.099 46.954 1.00 28.89 . 1 11467 18 . ATOM O O ARG F 18 . 44.213 191.340 46.253 1.00 26.62 . 1 11468 18 . ATOM C CB ARG F 18 . 42.272 194.036 45.949 1.00 35.05 . 1 11469 18 . ATOM C CG ARG F 18 . 42.126 195.564 45.863 1.00 42.02 . 1 11470 18 . ATOM C CD ARG F 18 . 42.143 196.210 47.254 1.00 51.65 . 1 11471 18 . ATOM N NE ARG F 18 . 42.761 197.545 47.277 1.00 59.17 . 1 11472 18 . ATOM C CZ ARG F 18 . 43.923 197.847 47.872 1.00 61.54 . 1 11473 18 . ATOM N NH1 ARG F 18 . 44.625 196.910 48.503 1.00 55.95 . 1 11474 18 . ATOM N NH2 ARG F 18 . 44.378 199.101 47.855 1.00 67.07 . 1 11475 19 . ATOM N N GLY F 19 . 42.812 191.676 47.986 1.00 29.66 . 1 11476 19 . ATOM C CA GLY F 19 . 42.752 190.258 48.302 1.00 19.57 . 1 11477 19 . ATOM C C GLY F 19 . 43.450 189.832 49.583 1.00 16.35 . 1 11478 19 . ATOM O O GLY F 19 . 43.056 188.833 50.170 1.00 13.32 . 1 11479 20 . ATOM N N VAL F 20 . 44.481 190.572 50.005 1.00 15.28 . 1 11480 20 . ATOM C CA VAL F 20 . 45.225 190.259 51.218 1.00 15.41 . 1 11481 20 . ATOM C C VAL F 20 . 44.338 190.414 52.444 1.00 19.09 . 1 11482 20 . ATOM O O VAL F 20 . 44.664 189.943 53.528 1.00 26.83 . 1 11483 20 . ATOM C CB VAL F 20 . 46.558 191.063 51.325 1.00 15.32 . 1 11484 20 . ATOM C CG1 VAL F 20 . 46.324 192.543 51.208 1.00 14.96 . 1 11485 20 . ATOM C CG2 VAL F 20 . 47.292 190.712 52.604 1.00 6.74 . 1 11486 21 . ATOM N N ASP F 21 . 43.178 191.021 52.245 1.00 14.95 . 1 11487 21 . ATOM C CA ASP F 21 . 42.217 191.177 53.311 1.00 17.07 . 1 11488 21 . ATOM C C ASP F 21 . 41.510 189.828 53.529 1.00 20.13 . 1 11489 21 . ATOM O O ASP F 21 . 40.824 189.621 54.537 1.00 22.94 . 1 11490 21 . ATOM C CB ASP F 21 . 41.208 192.262 52.940 1.00 20.23 . 1 11491 21 . ATOM C CG ASP F 21 . 40.511 191.988 51.620 1.00 28.45 . 1 11492 21 . ATOM O OD1 ASP F 21 . 41.186 192.056 50.563 1.00 28.72 . 1 11493 21 . ATOM O OD2 ASP F 21 . 39.286 191.712 51.642 1.00 25.00 . 1 11494 22 . ATOM N N MET F 22 . 41.671 188.917 52.574 1.00 18.57 . 1 11495 22 . ATOM C CA MET F 22 . 41.070 187.593 52.661 1.00 18.84 . 1 11496 22 . ATOM C C MET F 22 . 42.010 186.610 53.352 1.00 20.94 . 1 11497 22 . ATOM O O MET F 22 . 41.668 185.441 53.544 1.00 20.76 . 1 11498 22 . ATOM C CB MET F 22 . 40.725 187.065 51.269 1.00 17.74 . 1 11499 22 . ATOM C CG MET F 22 . 39.720 187.921 50.483 1.00 26.28 . 1 11500 22 . ATOM S SD MET F 22 . 39.268 187.258 48.823 1.00 23.24 . 1 11501 22 . ATOM C CE MET F 22 . 37.627 187.522 48.842 1.00 33.58 . 1 11502 23 . ATOM N N GLY F 23 . 43.185 187.096 53.738 1.00 14.90 . 1 11503 23 . ATOM C CA GLY F 23 . 44.159 186.251 54.395 1.00 12.03 . 1 11504 23 . ATOM C C GLY F 23 . 43.675 185.554 55.644 1.00 14.83 . 1 11505 23 . ATOM O O GLY F 23 . 43.902 184.356 55.772 1.00 16.76 . 1 11506 24 . ATOM N N PRO F 24 . 43.024 186.264 56.589 1.00 17.83 . 1 11507 24 . ATOM C CA PRO F 24 . 42.522 185.674 57.828 1.00 11.48 . 1 11508 24 . ATOM C C PRO F 24 . 41.642 184.465 57.596 1.00 13.62 . 1 11509 24 . ATOM O O PRO F 24 . 41.872 183.410 58.173 1.00 20.84 . 1 11510 24 . ATOM C CB PRO F 24 . 41.737 186.818 58.448 1.00 8.77 . 1 11511 24 . ATOM C CG PRO F 24 . 42.552 187.986 58.085 1.00 15.51 . 1 11512 24 . ATOM C CD PRO F 24 . 42.826 187.725 56.613 1.00 18.71 . 1 11513 25 . ATOM N N SER F 25 . 40.653 184.599 56.723 1.00 19.20 . 1 11514 25 . ATOM C CA SER F 25 . 39.739 183.493 56.460 1.00 23.32 . 1 11515 25 . ATOM C C SER F 25 . 40.343 182.353 55.666 1.00 22.06 . 1 11516 25 . ATOM O O SER F 25 . 39.931 181.208 55.807 1.00 21.36 . 1 11517 25 . ATOM C CB SER F 25 . 38.445 183.997 55.823 1.00 31.87 . 1 11518 25 . ATOM O OG SER F 25 . 37.619 184.594 56.819 1.00 43.81 . 1 11519 26 . ATOM N N ALA F 26 . 41.346 182.669 54.854 1.00 21.60 . 1 11520 26 . ATOM C CA ALA F 26 . 42.031 181.659 54.063 1.00 16.29 . 1 11521 26 . ATOM C C ALA F 26 . 42.815 180.783 55.032 1.00 18.66 . 1 11522 26 . ATOM O O ALA F 26 . 42.912 179.570 54.834 1.00 21.29 . 1 11523 26 . ATOM C CB ALA F 26 . 42.962 182.309 53.084 1.00 11.08 . 1 11524 27 . ATOM N N MET F 27 . 43.380 181.400 56.074 1.00 13.69 . 1 11525 27 . ATOM C CA MET F 27 . 44.126 180.648 57.083 1.00 17.76 . 1 11526 27 . ATOM C C MET F 27 . 43.179 179.874 58.000 1.00 18.94 . 1 11527 27 . ATOM O O MET F 27 . 43.526 178.780 58.488 1.00 24.76 . 1 11528 27 . ATOM C CB MET F 27 . 45.052 181.551 57.903 1.00 14.87 . 1 11529 27 . ATOM C CG MET F 27 . 46.241 182.054 57.107 1.00 15.01 . 1 11530 27 . ATOM S SD MET F 27 . 47.374 183.004 58.101 1.00 21.85 . 1 11531 27 . ATOM C CE MET F 27 . 46.783 184.690 57.771 1.00 15.88 . 1 11532 28 . ATOM N N ARG F 28 . 41.993 180.441 58.242 1.00 10.89 . 1 11533 28 . ATOM C CA ARG F 28 . 40.994 179.776 59.070 1.00 10.15 . 1 11534 28 . ATOM C C ARG F 28 . 40.547 178.553 58.281 1.00 15.96 . 1 11535 28 . ATOM O O ARG F 28 . 40.421 177.448 58.823 1.00 21.23 . 1 11536 28 . ATOM C CB ARG F 28 . 39.803 180.687 59.309 1.00 8.63 . 1 11537 28 . ATOM C CG ARG F 28 . 40.016 181.710 60.386 1.00 5.88 . 1 11538 28 . ATOM C CD ARG F 28 . 38.781 182.582 60.531 1.00 1.71 . 1 11539 28 . ATOM N NE ARG F 28 . 38.864 183.479 61.676 1.00 3.95 . 1 11540 28 . ATOM C CZ ARG F 28 . 39.068 184.790 61.589 1.00 8.96 . 1 11541 28 . ATOM N NH1 ARG F 28 . 39.210 185.384 60.403 1.00 6.67 . 1 11542 28 . ATOM N NH2 ARG F 28 . 39.137 185.513 62.700 1.00 17.46 . 1 11543 29 . ATOM N N TYR F 29 . 40.338 178.749 56.983 1.00 13.75 . 1 11544 29 . ATOM C CA TYR F 29 . 39.946 177.652 56.118 1.00 15.91 . 1 11545 29 . ATOM C C TYR F 29 . 41.098 176.664 55.956 1.00 15.37 . 1 11546 29 . ATOM O O TYR F 29 . 40.863 175.490 55.699 1.00 24.61 . 1 11547 29 . ATOM C CB TYR F 29 . 39.480 178.162 54.755 1.00 14.58 . 1 11548 29 . ATOM C CG TYR F 29 . 38.230 179.011 54.820 1.00 13.97 . 1 11549 29 . ATOM C CD1 TYR F 29 . 37.408 178.987 55.943 1.00 12.32 . 1 11550 29 . ATOM C CD2 TYR F 29 . 37.878 179.859 53.757 1.00 16.11 . 1 11551 29 . ATOM C CE1 TYR F 29 . 36.264 179.782 56.009 1.00 20.96 . 1 11552 29 . ATOM C CE2 TYR F 29 . 36.741 180.662 53.808 1.00 15.73 . 1 11553 29 . ATOM C CZ TYR F 29 . 35.936 180.615 54.940 1.00 20.18 . 1 11554 29 . ATOM O OH TYR F 29 . 34.810 181.401 55.012 1.00 22.26 . 1 11555 30 . ATOM N N ALA F 30 . 42.338 177.128 56.104 1.00 13.14 . 1 11556 30 . ATOM C CA ALA F 30 . 43.495 176.232 56.007 1.00 12.85 . 1 11557 30 . ATOM C C ALA F 30 . 43.573 175.393 57.284 1.00 13.65 . 1 11558 30 . ATOM O O ALA F 30 . 44.472 174.576 57.437 1.00 16.34 . 1 11559 30 . ATOM C CB ALA F 30 . 44.809 177.006 55.775 1.00 6.88 . 1 11560 31 . ATOM N N GLY F 31 . 42.664 175.644 58.222 1.00 9.18 . 1 11561 31 . ATOM C CA GLY F 31 . 42.608 174.852 59.435 1.00 15.27 . 1 11562 31 . ATOM C C GLY F 31 . 43.433 175.243 60.643 1.00 23.10 . 1 11563 31 . ATOM O O GLY F 31 . 43.839 174.370 61.413 1.00 25.87 . 1 11564 32 . ATOM N N VAL F 32 . 43.617 176.539 60.863 1.00 20.40 . 1 11565 32 . ATOM C CA VAL F 32 . 44.414 176.981 61.989 1.00 17.26 . 1 11566 32 . ATOM C C VAL F 32 . 43.891 176.535 63.356 1.00 21.60 . 1 11567 32 . ATOM O O VAL F 32 . 44.682 176.129 64.217 1.00 27.23 . 1 11568 32 . ATOM C CB VAL F 32 . 44.629 178.509 61.955 1.00 19.40 . 1 11569 32 . ATOM C CG1 VAL F 32 . 43.297 179.245 62.141 1.00 20.49 . 1 11570 32 . ATOM C CG2 VAL F 32 . 45.659 178.925 63.003 1.00 13.97 . 1 11571 33 . ATOM N N ILE F 33 . 42.574 176.559 63.553 1.00 20.22 . 1 11572 33 . ATOM C CA ILE F 33 . 41.995 176.171 64.847 1.00 22.51 . 1 11573 33 . ATOM C C ILE F 33 . 42.236 174.701 65.188 1.00 21.02 . 1 11574 33 . ATOM O O ILE F 33 . 42.719 174.369 66.269 1.00 19.51 . 1 11575 33 . ATOM C CB ILE F 33 . 40.461 176.445 64.901 1.00 25.08 . 1 11576 33 . ATOM C CG1 ILE F 33 . 40.164 177.930 64.676 1.00 20.65 . 1 11577 33 . ATOM C CG2 ILE F 33 . 39.893 176.024 66.264 1.00 19.36 . 1 11578 33 . ATOM C CD1 ILE F 33 . 40.729 178.826 65.753 1.00 22.15 . 1 11579 34 . ATOM N N GLU F 34 . 41.914 173.839 64.231 1.00 20.74 . 1 11580 34 . ATOM C CA GLU F 34 . 42.060 172.390 64.362 1.00 25.53 . 1 11581 34 . ATOM C C GLU F 34 . 43.502 172.032 64.668 1.00 27.37 . 1 11582 34 . ATOM O O GLU F 34 . 43.773 171.255 65.575 1.00 31.64 . 1 11583 34 . ATOM C CB GLU F 34 . 41.655 171.700 63.054 1.00 25.84 . 1 11584 34 . ATOM C CG GLU F 34 . 40.197 171.918 62.624 1.00 38.68 . 1 11585 34 . ATOM C CD GLU F 34 . 39.782 173.401 62.509 1.00 42.83 . 1 11586 34 . ATOM O OE1 GLU F 34 . 40.288 174.117 61.607 1.00 34.68 . 1 11587 34 . ATOM O OE2 GLU F 34 . 38.947 173.848 63.339 1.00 47.00 . 1 11588 35 . ATOM N N ARG F 35 . 44.413 172.613 63.889 1.00 24.43 . 1 11589 35 . ATOM C CA ARG F 35 . 45.853 172.412 64.004 1.00 17.61 . 1 11590 35 . ATOM C C ARG F 35 . 46.346 172.676 65.415 1.00 21.09 . 1 11591 35 . ATOM O O ARG F 35 . 47.110 171.883 65.960 1.00 20.81 . 1 11592 35 . ATOM C CB ARG F 35 . 46.566 173.371 63.051 1.00 19.48 . 1 11593 35 . ATOM C CG ARG F 35 . 48.020 173.087 62.833 1.00 19.35 . 1 11594 35 . ATOM C CD ARG F 35 . 48.158 171.736 62.228 1.00 14.84 . 1 11595 35 . ATOM N NE ARG F 35 . 49.483 171.516 61.673 1.00 16.22 . 1 11596 35 . ATOM C CZ ARG F 35 . 49.754 171.475 60.367 1.00 24.08 . 1 11597 35 . ATOM N NH1 ARG F 35 . 48.791 171.662 59.464 1.00 28.28 . 1 11598 35 . ATOM N NH2 ARG F 35 . 50.977 171.154 59.954 1.00 29.04 . 1 11599 36 . ATOM N N LEU F 36 . 45.898 173.796 65.993 1.00 21.74 . 1 11600 36 . ATOM C CA LEU F 36 . 46.291 174.221 67.341 1.00 20.31 . 1 11601 36 . ATOM C C LEU F 36 . 45.561 173.499 68.469 1.00 19.13 . 1 11602 36 . ATOM O O LEU F 36 . 46.099 173.343 69.575 1.00 17.88 . 1 11603 36 . ATOM C CB LEU F 36 . 46.152 175.747 67.476 1.00 26.15 . 1 11604 36 . ATOM C CG LEU F 36 . 47.035 176.580 66.526 1.00 27.38 . 1 11605 36 . ATOM C CD1 LEU F 36 . 46.752 178.054 66.709 1.00 32.03 . 1 11606 36 . ATOM C CD2 LEU F 36 . 48.516 176.303 66.749 1.00 23.53 . 1 11607 37 . ATOM N N GLU F 37 . 44.336 173.066 68.191 1.00 22.40 . 1 11608 37 . ATOM C CA GLU F 37 . 43.553 172.326 69.172 1.00 27.68 . 1 11609 37 . ATOM C C GLU F 37 . 44.187 170.961 69.373 1.00 29.46 . 1 11610 37 . ATOM O O GLU F 37 . 44.146 170.414 70.467 1.00 35.79 . 1 11611 37 . ATOM C CB GLU F 37 . 42.119 172.138 68.697 1.00 28.95 . 1 11612 37 . ATOM C CG GLU F 37 . 41.239 173.351 68.906 1.00 32.70 . 1 11613 37 . ATOM C CD GLU F 37 . 39.799 173.124 68.464 1.00 35.67 . 1 11614 37 . ATOM O OE1 GLU F 37 . 39.572 172.301 67.549 1.00 40.92 . 1 11615 37 . ATOM O OE2 GLU F 37 . 38.893 173.780 69.017 1.00 34.88 . 1 11616 38 . ATOM N N ARG F 38 . 44.771 170.419 68.305 1.00 27.90 . 1 11617 38 . ATOM C CA ARG F 38 . 45.431 169.122 68.347 1.00 27.25 . 1 11618 38 . ATOM C C ARG F 38 . 46.637 169.140 69.265 1.00 27.24 . 1 11619 38 . ATOM O O ARG F 38 . 47.033 168.100 69.798 1.00 32.65 . 1 11620 38 . ATOM C CB ARG F 38 . 45.866 168.696 66.946 1.00 36.59 . 1 11621 38 . ATOM C CG ARG F 38 . 44.725 168.226 66.049 1.00 50.83 . 1 11622 38 . ATOM C CD ARG F 38 . 45.248 167.774 64.682 1.00 63.62 . 1 11623 38 . ATOM N NE ARG F 38 . 44.926 168.710 63.598 1.00 73.45 . 1 11624 38 . ATOM C CZ ARG F 38 . 45.741 169.001 62.582 1.00 76.48 . 1 11625 38 . ATOM N NH1 ARG F 38 . 46.945 168.441 62.495 1.00 79.12 . 1 11626 38 . ATOM N NH2 ARG F 38 . 45.342 169.845 61.637 1.00 78.17 . 1 11627 39 . ATOM N N LEU F 39 . 47.229 170.319 69.445 1.00 26.62 . 1 11628 39 . ATOM C CA LEU F 39 . 48.393 170.464 70.308 1.00 27.41 . 1 11629 39 . ATOM C C LEU F 39 . 47.926 170.706 71.711 1.00 28.91 . 1 11630 39 . ATOM O O LEU F 39 . 48.697 171.130 72.569 1.00 32.27 . 1 11631 39 . ATOM C CB LEU F 39 . 49.274 171.618 69.855 1.00 28.99 . 1 11632 39 . ATOM C CG LEU F 39 . 49.812 171.535 68.432 1.00 30.21 . 1 11633 39 . ATOM C CD1 LEU F 39 . 50.646 172.783 68.070 1.00 26.81 . 1 11634 39 . ATOM C CD2 LEU F 39 . 50.629 170.267 68.339 1.00 26.00 . 1 11635 40 . ATOM N N HIS F 40 . 46.640 170.440 71.919 1.00 30.66 . 1 11636 40 . ATOM C CA HIS F 40 . 45.956 170.576 73.205 1.00 32.94 . 1 11637 40 . ATOM C C HIS F 40 . 45.920 171.996 73.756 1.00 33.64 . 1 11638 40 . ATOM O O HIS F 40 . 45.996 172.201 74.971 1.00 38.87 . 1 11639 40 . ATOM C CB HIS F 40 . 46.556 169.641 74.253 1.00 37.10 . 1 11640 40 . ATOM C CG HIS F 40 . 46.764 168.239 73.775 1.00 36.78 . 1 11641 40 . ATOM N ND1 HIS F 40 . 45.848 167.575 72.989 1.00 42.34 . 1 11642 40 . ATOM C CD2 HIS F 40 . 47.780 167.370 73.990 1.00 35.16 . 1 11643 40 . ATOM C CE1 HIS F 40 . 46.289 166.354 72.742 1.00 44.95 . 1 11644 40 . ATOM N NE2 HIS F 40 . 47.460 166.204 73.337 1.00 44.83 . 1 11645 41 . ATOM N N TYR F 41 . 45.795 172.971 72.865 1.00 28.39 . 1 11646 41 . ATOM C CA TYR F 41 . 45.727 174.358 73.286 1.00 26.92 . 1 11647 41 . ATOM C C TYR F 41 . 44.304 174.798 73.531 1.00 31.96 . 1 11648 41 . ATOM O O TYR F 41 . 43.361 174.211 72.986 1.00 33.76 . 1 11649 41 . ATOM C CB TYR F 41 . 46.296 175.270 72.203 1.00 25.00 . 1 11650 41 . ATOM C CG TYR F 41 . 47.792 175.371 72.198 1.00 19.29 . 1 11651 41 . ATOM C CD1 TYR F 41 . 48.560 174.464 71.477 1.00 10.11 . 1 11652 41 . ATOM C CD2 TYR F 41 . 48.440 176.376 72.915 1.00 14.98 . 1 11653 41 . ATOM C CE1 TYR F 41 . 49.935 174.550 71.468 1.00 10.01 . 1 11654 41 . ATOM C CE2 TYR F 41 . 49.815 176.474 72.910 1.00 19.34 . 1 11655 41 . ATOM C CZ TYR F 41 . 50.559 175.553 72.178 1.00 19.24 . 1 11656 41 . ATOM O OH TYR F 41 . 51.933 175.641 72.131 1.00 24.96 . 1 11657 42 . ATOM N N ASP F 42 . 44.155 175.817 74.378 1.00 35.39 . 1 11658 42 . ATOM C CA ASP F 42 . 42.850 176.411 74.624 1.00 29.77 . 1 11659 42 . ATOM C C ASP F 42 . 42.863 177.568 73.628 1.00 33.76 . 1 11660 42 . ATOM O O ASP F 42 . 43.356 178.656 73.930 1.00 37.81 . 1 11661 42 . ATOM C CB ASP F 42 . 42.742 176.953 76.038 1.00 29.61 . 1 11662 42 . ATOM C CG ASP F 42 . 41.544 177.867 76.213 1.00 37.95 . 1 11663 42 . ATOM O OD1 ASP F 42 . 40.464 177.555 75.669 1.00 40.52 . 1 11664 42 . ATOM O OD2 ASP F 42 . 41.681 178.917 76.873 1.00 43.61 . 1 11665 43 . ATOM N N ILE F 43 . 42.435 177.282 72.405 1.00 31.89 . 1 11666 43 . ATOM C CA ILE F 43 . 42.418 178.278 71.354 1.00 32.00 . 1 11667 43 . ATOM C C ILE F 43 . 41.044 178.943 71.273 1.00 30.41 . 1 11668 43 . ATOM O O ILE F 43 . 40.016 178.293 71.444 1.00 35.85 . 1 11669 43 . ATOM C CB ILE F 43 . 42.885 177.658 70.010 1.00 29.04 . 1 11670 43 . ATOM C CG1 ILE F 43 . 42.747 178.668 68.874 1.00 30.74 . 1 11671 43 . ATOM C CG2 ILE F 43 . 42.163 176.373 69.730 1.00 30.35 . 1 11672 43 . ATOM C CD1 ILE F 43 . 43.857 179.660 68.838 1.00 29.75 . 1 11673 44 . ATOM N N GLU F 44 . 41.047 180.248 71.035 1.00 28.18 . 1 11674 44 . ATOM C CA GLU F 44 . 39.827 181.056 70.963 1.00 25.30 . 1 11675 44 . ATOM C C GLU F 44 . 39.888 182.027 69.784 1.00 24.64 . 1 11676 44 . ATOM O O GLU F 44 . 40.913 182.662 69.545 1.00 22.00 . 1 11677 44 . ATOM C CB GLU F 44 . 39.699 181.816 72.276 1.00 24.26 . 1 11678 44 . ATOM C CG GLU F 44 . 38.838 183.028 72.265 1.00 33.50 . 1 11679 44 . ATOM C CD GLU F 44 . 39.214 183.967 73.400 1.00 39.26 . 1 11680 44 . ATOM O OE1 GLU F 44 . 40.142 184.773 73.199 1.00 40.58 . 1 11681 44 . ATOM O OE2 GLU F 44 . 38.610 183.883 74.496 1.00 43.29 . 1 11682 45 . ATOM N N ASP F 45 . 38.798 182.140 69.040 1.00 20.87 . 1 11683 45 . ATOM C CA ASP F 45 . 38.785 183.036 67.888 1.00 22.81 . 1 11684 45 . ATOM C C ASP F 45 . 37.964 184.279 68.183 1.00 23.65 . 1 11685 45 . ATOM O O ASP F 45 . 36.737 184.205 68.229 1.00 24.41 . 1 11686 45 . ATOM C CB ASP F 45 . 38.199 182.316 66.668 1.00 21.56 . 1 11687 45 . ATOM C CG ASP F 45 . 38.561 182.983 65.342 1.00 25.85 . 1 11688 45 . ATOM O OD1 ASP F 45 . 38.857 184.200 65.318 1.00 29.86 . 1 11689 45 . ATOM O OD2 ASP F 45 . 38.553 182.268 64.315 1.00 26.08 . 1 11690 46 . ATOM N N LEU F 46 . 38.631 185.417 68.390 1.00 23.74 . 1 11691 46 . ATOM C CA LEU F 46 . 37.914 186.667 68.667 1.00 19.75 . 1 11692 46 . ATOM C C LEU F 46 . 37.402 187.369 67.405 1.00 20.57 . 1 11693 46 . ATOM O O LEU F 46 . 37.024 188.539 67.456 1.00 26.13 . 1 11694 46 . ATOM C CB LEU F 46 . 38.783 187.631 69.466 1.00 12.33 . 1 11695 46 . ATOM C CG LEU F 46 . 39.328 187.078 70.782 1.00 14.91 . 1 11696 46 . ATOM C CD1 LEU F 46 . 40.227 188.111 71.448 1.00 8.53 . 1 11697 46 . ATOM C CD2 LEU F 46 . 38.208 186.702 71.699 1.00 12.11 . 1 11698 47 . ATOM N N GLY F 47 . 37.406 186.663 66.276 1.00 17.10 . 1 11699 47 . ATOM C CA GLY F 47 . 36.919 187.243 65.041 1.00 17.04 . 1 11700 47 . ATOM C C GLY F 47 . 37.850 188.219 64.354 1.00 21.51 . 1 11701 47 . ATOM O O GLY F 47 . 39.064 188.131 64.501 1.00 26.37 . 1 11702 48 . ATOM N N ASP F 48 . 37.267 189.172 63.629 1.00 20.09 . 1 11703 48 . ATOM C CA ASP F 48 . 38.031 190.154 62.885 1.00 19.05 . 1 11704 48 . ATOM C C ASP F 48 . 37.856 191.597 63.308 1.00 22.77 . 1 11705 48 . ATOM O O ASP F 48 . 36.788 191.992 63.759 1.00 32.30 . 1 11706 48 . ATOM C CB ASP F 48 . 37.678 190.062 61.403 1.00 22.43 . 1 11707 48 . ATOM C CG ASP F 48 . 38.175 188.788 60.751 1.00 29.44 . 1 11708 48 . ATOM O OD1 ASP F 48 . 38.862 187.977 61.420 1.00 32.61 . 1 11709 48 . ATOM O OD2 ASP F 48 . 37.875 188.608 59.550 1.00 31.02 . 1 11710 49 . ATOM N N ILE F 49 . 38.914 192.388 63.122 1.00 23.84 . 1 11711 49 . ATOM C CA ILE F 49 . 38.901 193.818 63.429 1.00 22.32 . 1 11712 49 . ATOM C C ILE F 49 . 38.176 194.487 62.268 1.00 28.12 . 1 11713 49 . ATOM O O ILE F 49 . 38.388 194.143 61.099 1.00 27.28 . 1 11714 49 . ATOM C CB ILE F 49 . 40.337 194.432 63.484 1.00 20.25 . 1 11715 49 . ATOM C CG1 ILE F 49 . 41.148 193.791 64.609 1.00 16.98 . 1 11716 49 . ATOM C CG2 ILE F 49 . 40.271 195.971 63.595 1.00 12.10 . 1 11717 49 . ATOM C CD1 ILE F 49 . 40.447 193.846 65.954 1.00 19.63 . 1 11718 50 . ATOM N N PRO F 50 . 37.246 195.385 62.583 1.00 28.12 . 1 11719 50 . ATOM C CA PRO F 50 . 36.495 196.098 61.552 1.00 27.22 . 1 11720 50 . ATOM C C PRO F 50 . 37.439 197.094 60.886 1.00 29.87 . 1 11721 50 . ATOM O O PRO F 50 . 38.046 197.935 61.561 1.00 35.31 . 1 11722 50 . ATOM C CB PRO F 50 . 35.431 196.822 62.362 1.00 27.50 . 1 11723 50 . ATOM C CG PRO F 50 . 35.269 195.934 63.581 1.00 29.39 . 1 11724 50 . ATOM C CD PRO F 50 . 36.681 195.626 63.918 1.00 27.14 . 1 11725 51 . ATOM N N ILE F 51 . 37.609 196.961 59.576 1.00 27.19 . 1 11726 51 . ATOM C CA ILE F 51 . 38.486 197.853 58.832 1.00 31.93 . 1 11727 51 . ATOM C C ILE F 51 . 37.629 198.775 57.988 1.00 39.68 . 1 11728 51 . ATOM O O ILE F 51 . 36.734 198.325 57.259 1.00 39.59 . 1 11729 51 . ATOM C CB ILE F 51 . 39.420 197.084 57.886 1.00 28.84 . 1 11730 51 . ATOM C CG1 ILE F 51 . 40.138 195.940 58.624 1.00 26.60 . 1 11731 51 . ATOM C CG2 ILE F 51 . 40.380 198.042 57.217 1.00 31.83 . 1 11732 51 . ATOM C CD1 ILE F 51 . 40.960 196.335 59.810 1.00 23.42 . 1 11733 52 . ATOM N N GLY F 52 . 37.892 200.068 58.107 1.00 48.35 . 1 11734 52 . ATOM C CA GLY F 52 . 37.128 201.037 57.350 1.00 58.28 . 1 11735 52 . ATOM C C GLY F 52 . 37.735 201.252 55.987 1.00 63.47 . 1 11736 52 . ATOM O O GLY F 52 . 38.952 201.234 55.863 1.00 67.76 . 1 11737 53 . ATOM N N LYS F 53 . 36.892 201.392 54.965 1.00 70.45 . 1 11738 53 . ATOM C CA LYS F 53 . 37.350 201.636 53.595 1.00 76.92 . 1 11739 53 . ATOM C C LYS F 53 . 38.031 202.993 53.598 1.00 80.15 . 1 11740 53 . ATOM O O LYS F 53 . 37.485 203.957 54.133 1.00 79.86 . 1 11741 53 . ATOM C CB LYS F 53 . 36.171 201.640 52.600 1.00 78.24 . 1 11742 53 . ATOM C CG LYS F 53 . 35.006 202.571 52.941 1.00 80.83 . 1 11743 53 . ATOM C CD LYS F 53 . 33.698 201.796 53.049 1.00 82.76 . 1 11744 53 . ATOM C CE LYS F 53 . 33.716 200.849 54.239 1.00 84.57 . 1 11745 53 . ATOM N NZ LYS F 53 . 32.436 200.110 54.405 1.00 86.85 . 1 11746 54 . ATOM N N ALA F 54 . 39.235 203.063 53.039 1.00 87.07 . 1 11747 54 . ATOM C CA ALA F 54 . 39.978 204.319 53.011 1.00 93.09 . 1 11748 54 . ATOM C C ALA F 54 . 39.396 205.318 52.028 1.00 98.01 . 1 11749 54 . ATOM O O ALA F 54 . 38.922 204.938 50.948 1.00 98.62 . 1 11750 54 . ATOM C CB ALA F 54 . 41.436 204.067 52.688 1.00 94.02 . 1 11751 55 . ATOM N N GLU F 55 . 39.405 206.592 52.436 1.00 104.06 . 1 11752 55 . ATOM C CA GLU F 55 . 38.918 207.700 51.608 1.00 108.47 . 1 11753 55 . ATOM C C GLU F 55 . 39.795 207.674 50.363 1.00 109.33 . 1 11754 55 . ATOM O O GLU F 55 . 41.009 207.465 50.456 1.00 108.70 . 1 11755 55 . ATOM C CB GLU F 55 . 39.082 209.044 52.338 1.00 110.94 . 1 11756 55 . ATOM C CG GLU F 55 . 40.509 209.325 52.842 1.00 113.21 . 1 11757 55 . ATOM C CD GLU F 55 . 40.863 210.803 52.836 1.00 113.96 . 1 11758 55 . ATOM O OE1 GLU F 55 . 40.501 211.486 51.858 1.00 114.29 . 1 11759 55 . ATOM O OE2 GLU F 55 . 41.513 211.279 53.794 1.00 112.62 . 1 11760 56 . ATOM N N ARG F 56 . 39.199 207.883 49.200 1.00 110.13 . 1 11761 56 . ATOM C CA ARG F 56 . 39.994 207.808 47.994 1.00 110.20 . 1 11762 56 . ATOM C C ARG F 56 . 41.112 208.842 47.906 1.00 109.68 . 1 11763 56 . ATOM O O ARG F 56 . 41.022 209.961 48.435 1.00 108.75 . 1 11764 56 . ATOM C CB ARG F 56 . 39.117 207.787 46.753 1.00 111.30 . 1 11765 56 . ATOM C CG ARG F 56 . 37.808 207.043 46.920 1.00 113.31 . 1 11766 56 . ATOM C CD ARG F 56 . 36.933 207.346 45.742 1.00 115.62 . 1 11767 56 . ATOM N NE ARG F 56 . 35.518 207.140 46.013 1.00 118.11 . 1 11768 56 . ATOM C CZ ARG F 56 . 34.579 207.146 45.073 1.00 118.76 . 1 11769 56 . ATOM N NH1 ARG F 56 . 34.908 207.344 43.803 1.00 118.47 . 1 11770 56 . ATOM N NH2 ARG F 56 . 33.312 206.928 45.397 1.00 119.33 . 1 11771 57 . ATOM N N LEU F 57 . 42.202 208.364 47.317 1.00 108.80 . 1 11772 57 . ATOM C CA LEU F 57 . 43.447 209.088 47.105 1.00 108.59 . 1 11773 57 . ATOM C C LEU F 57 . 43.335 210.601 46.978 1.00 109.40 . 1 11774 57 . ATOM O O LEU F 57 . 43.996 211.342 47.710 1.00 107.58 . 1 11775 57 . ATOM C CB LEU F 57 . 44.149 208.518 45.870 1.00 108.54 . 1 11776 57 . ATOM C CG LEU F 57 . 44.835 207.146 45.954 1.00 110.06 . 1 11777 57 . ATOM C CD1 LEU F 57 . 43.962 206.087 46.626 1.00 109.32 . 1 11778 57 . ATOM C CD2 LEU F 57 . 45.220 206.708 44.547 1.00 110.26 . 1 11779 58 . ATOM N N HIS F 58 . 42.502 211.044 46.039 1.00 111.60 . 1 11780 58 . ATOM C CA HIS F 58 . 42.287 212.467 45.778 1.00 112.88 . 1 11781 58 . ATOM C C HIS F 58 . 42.043 213.328 47.025 1.00 111.65 . 1 11782 58 . ATOM O O HIS F 58 . 42.686 214.371 47.201 1.00 110.12 . 1 11783 58 . ATOM C CB HIS F 58 . 41.128 212.647 44.786 1.00 116.31 . 1 11784 58 . ATOM C CG HIS F 58 . 40.566 214.038 44.753 1.00 120.33 . 1 11785 58 . ATOM N ND1 HIS F 58 . 39.270 214.326 45.129 1.00 122.26 . 1 11786 58 . ATOM C CD2 HIS F 58 . 41.129 215.222 44.412 1.00 122.38 . 1 11787 58 . ATOM C CE1 HIS F 58 . 39.060 215.626 45.025 1.00 124.89 . 1 11788 58 . ATOM N NE2 HIS F 58 . 40.173 216.193 44.591 1.00 125.25 . 1 11789 59 . ATOM N N GLU F 59 . 41.101 212.910 47.869 1.00 109.58 . 1 11790 59 . ATOM C CA GLU F 59 . 40.790 213.669 49.076 1.00 106.10 . 1 11791 59 . ATOM C C GLU F 59 . 41.856 213.474 50.153 1.00 103.96 . 1 11792 59 . ATOM O O GLU F 59 . 41.955 214.274 51.089 1.00 103.34 . 1 11793 59 . ATOM C CB GLU F 59 . 39.404 213.301 49.615 1.00 105.56 . 1 11794 59 . ATOM C CG GLU F 59 . 38.917 214.234 50.726 1.00 104.71 . 1 11795 59 . ATOM C CD GLU F 59 . 37.578 213.825 51.321 1.00 101.90 . 1 11796 59 . ATOM O OE1 GLU F 59 . 36.534 214.197 50.745 1.00 100.44 . 1 11797 59 . ATOM O OE2 GLU F 59 . 37.571 213.148 52.374 1.00 99.81 . 1 11798 60 . ATOM N N GLN F 60 . 42.645 212.405 50.015 1.00 101.02 . 1 11799 60 . ATOM C CA GLN F 60 . 43.723 212.100 50.959 1.00 97.21 . 1 11800 60 . ATOM C C GLN F 60 . 44.750 213.223 51.011 1.00 96.35 . 1 11801 60 . ATOM O O GLN F 60 . 44.754 214.121 50.160 1.00 97.05 . 1 11802 60 . ATOM C CB GLN F 60 . 44.435 210.797 50.585 1.00 95.22 . 1 11803 60 . ATOM C CG GLN F 60 . 43.634 209.532 50.828 1.00 91.03 . 1 11804 60 . ATOM C CD GLN F 60 . 44.443 208.284 50.557 1.00 86.39 . 1 11805 60 . ATOM O OE1 GLN F 60 . 45.649 208.351 50.309 1.00 83.94 . 1 11806 60 . ATOM N NE2 GLN F 60 . 43.789 207.136 50.609 1.00 84.08 . 1 11807 61 . ATOM N N GLY F 61 . 45.655 213.136 51.980 1.00 94.92 . 1 11808 61 . ATOM C CA GLY F 61 . 46.662 214.170 52.137 1.00 92.57 . 1 11809 61 . ATOM C C GLY F 61 . 48.078 213.928 51.655 1.00 88.36 . 1 11810 61 . ATOM O O GLY F 61 . 48.668 214.800 51.014 1.00 87.14 . 1 11811 62 . ATOM N N ASP F 62 . 48.646 212.775 51.997 1.00 85.04 . 1 11812 62 . ATOM C CA ASP F 62 . 50.012 212.475 51.596 1.00 79.16 . 1 11813 62 . ATOM C C ASP F 62 . 50.077 211.235 50.719 1.00 74.96 . 1 11814 62 . ATOM O O ASP F 62 . 49.713 210.132 51.136 1.00 76.52 . 1 11815 62 . ATOM C CB ASP F 62 . 50.913 212.308 52.837 1.00 78.50 . 1 11816 62 . ATOM C CG ASP F 62 . 52.399 212.583 52.548 1.00 75.49 . 1 11817 62 . ATOM O OD1 ASP F 62 . 52.826 212.539 51.373 1.00 70.61 . 1 11818 62 . ATOM O OD2 ASP F 62 . 53.146 212.852 53.516 1.00 74.99 . 1 11819 63 . ATOM N N SER F 63 . 50.543 211.437 49.491 1.00 69.55 . 1 11820 63 . ATOM C CA SER F 63 . 50.708 210.352 48.530 1.00 62.86 . 1 11821 63 . ATOM C C SER F 63 . 51.891 209.470 48.961 1.00 58.42 . 1 11822 63 . ATOM O O SER F 63 . 52.250 208.506 48.277 1.00 57.29 . 1 11823 63 . ATOM C CB SER F 63 . 50.938 210.927 47.119 1.00 60.61 . 1 11824 63 . ATOM O OG SER F 63 . 51.917 211.960 47.117 1.00 58.15 . 1 11825 64 . ATOM N N ARG F 64 . 52.511 209.833 50.082 1.00 52.64 . 1 11826 64 . ATOM C CA ARG F 64 . 53.634 209.090 50.621 1.00 50.97 . 1 11827 64 . ATOM C C ARG F 64 . 53.140 208.289 51.814 1.00 45.27 . 1 11828 64 . ATOM O O ARG F 64 . 53.885 207.497 52.389 1.00 46.70 . 1 11829 64 . ATOM C CB ARG F 64 . 54.761 210.048 51.000 1.00 56.95 . 1 11830 64 . ATOM C CG ARG F 64 . 55.177 210.951 49.825 1.00 62.92 . 1 11831 64 . ATOM C CD ARG F 64 . 56.228 212.007 50.197 1.00 61.52 . 1 11832 64 . ATOM N NE ARG F 64 . 55.781 212.903 51.261 1.00 58.06 . 1 11833 64 . ATOM C CZ ARG F 64 . 56.597 213.475 52.140 1.00 62.16 . 1 11834 64 . ATOM N NH1 ARG F 64 . 57.908 213.252 52.083 1.00 55.70 . 1 11835 64 . ATOM N NH2 ARG F 64 . 56.096 214.254 53.095 1.00 66.98 . 1 11836 65 . ATOM N N LEU F 65 . 51.870 208.496 52.159 1.00 36.11 . 1 11837 65 . ATOM C CA LEU F 65 . 51.221 207.782 53.251 1.00 32.47 . 1 11838 65 . ATOM C C LEU F 65 . 49.790 207.439 52.842 1.00 35.39 . 1 11839 65 . ATOM O O LEU F 65 . 48.820 207.942 53.420 1.00 38.63 . 1 11840 65 . ATOM C CB LEU F 65 . 51.203 208.616 54.514 1.00 22.36 . 1 11841 65 . ATOM C CG LEU F 65 . 52.551 208.846 55.163 1.00 20.89 . 1 11842 65 . ATOM C CD1 LEU F 65 . 52.375 209.905 56.232 1.00 25.85 . 1 11843 65 . ATOM C CD2 LEU F 65 . 53.113 207.564 55.736 1.00 13.63 . 1 11844 66 . ATOM N N ARG F 66 . 49.664 206.573 51.841 1.00 31.30 . 1 11845 66 . ATOM C CA ARG F 66 . 48.362 206.162 51.329 1.00 25.12 . 1 11846 66 . ATOM C C ARG F 66 . 47.471 205.510 52.381 1.00 19.78 . 1 11847 66 . ATOM O O ARG F 66 . 47.920 204.678 53.167 1.00 23.73 . 1 11848 66 . ATOM C CB ARG F 66 . 48.551 205.200 50.161 1.00 30.25 . 1 11849 66 . ATOM C CG ARG F 66 . 49.296 205.779 48.976 1.00 41.72 . 1 11850 66 . ATOM C CD ARG F 66 . 49.694 204.695 47.998 1.00 51.86 . 1 11851 66 . ATOM N NE ARG F 66 . 48.599 203.750 47.744 1.00 65.16 . 1 11852 66 . ATOM C CZ ARG F 66 . 47.584 203.965 46.904 1.00 68.56 . 1 11853 66 . ATOM N NH1 ARG F 66 . 47.506 205.104 46.220 1.00 70.05 . 1 11854 66 . ATOM N NH2 ARG F 66 . 46.653 203.027 46.739 1.00 65.77 . 1 11855 67 . ATOM N N ASN F 67 . 46.206 205.915 52.388 1.00 17.66 . 1 11856 67 . ATOM C CA ASN F 67 . 45.182 205.396 53.298 1.00 16.62 . 1 11857 67 . ATOM C C ASN F 67 . 45.554 205.488 54.774 1.00 20.34 . 1 11858 67 . ATOM O O ASN F 67 . 45.095 204.665 55.590 1.00 17.37 . 1 11859 67 . ATOM C CB ASN F 67 . 44.845 203.943 52.934 1.00 17.06 . 1 11860 67 . ATOM C CG ASN F 67 . 44.693 203.745 51.441 1.00 19.49 . 1 11861 67 . ATOM O OD1 ASN F 67 . 43.962 204.486 50.780 1.00 27.01 . 1 11862 67 . ATOM N ND2 ASN F 67 . 45.414 202.774 50.890 1.00 19.42 . 1 11863 68 . ATOM N N LEU F 68 . 46.342 206.518 55.108 1.00 21.55 . 1 11864 68 . ATOM C CA LEU F 68 . 46.822 206.758 56.469 1.00 21.40 . 1 11865 68 . ATOM C C LEU F 68 . 45.762 206.728 57.546 1.00 21.69 . 1 11866 68 . ATOM O O LEU F 68 . 45.943 206.092 58.578 1.00 24.82 . 1 11867 68 . ATOM C CB LEU F 68 . 47.563 208.088 56.557 1.00 19.65 . 1 11868 68 . ATOM C CG LEU F 68 . 48.085 208.445 57.949 1.00 20.98 . 1 11869 68 . ATOM C CD1 LEU F 68 . 49.135 207.451 58.404 1.00 24.49 . 1 11870 68 . ATOM C CD2 LEU F 68 . 48.675 209.813 57.902 1.00 18.39 . 1 11871 69 . ATOM N N LYS F 69 . 44.658 207.416 57.313 1.00 23.66 . 1 11872 69 . ATOM C CA LYS F 69 . 43.629 207.450 58.320 1.00 23.96 . 1 11873 69 . ATOM C C LYS F 69 . 42.992 206.102 58.577 1.00 22.85 . 1 11874 69 . ATOM O O LYS F 69 . 42.957 205.670 59.728 1.00 28.39 . 1 11875 69 . ATOM C CB LYS F 69 . 42.629 208.568 58.035 1.00 30.22 . 1 11876 69 . ATOM C CG LYS F 69 . 43.293 209.957 58.155 1.00 41.35 . 1 11877 69 . ATOM C CD LYS F 69 . 42.292 211.111 58.310 1.00 50.07 . 1 11878 69 . ATOM C CE LYS F 69 . 43.010 212.390 58.733 1.00 55.90 . 1 11879 69 . ATOM N NZ LYS F 69 . 42.077 213.468 59.149 1.00 65.62 . 1 11880 70 . ATOM N N ALA F 70 . 42.576 205.404 57.519 1.00 17.09 . 1 11881 70 . ATOM C CA ALA F 70 . 41.963 204.085 57.654 1.00 18.37 . 1 11882 70 . ATOM C C ALA F 70 . 42.932 203.070 58.253 1.00 19.39 . 1 11883 70 . ATOM O O ALA F 70 . 42.539 202.236 59.073 1.00 18.62 . 1 11884 70 . ATOM C CB ALA F 70 . 41.471 203.601 56.315 1.00 23.23 . 1 11885 71 . ATOM N N VAL F 71 . 44.200 203.165 57.860 1.00 19.39 . 1 11886 71 . ATOM C CA VAL F 71 . 45.229 202.265 58.367 1.00 21.19 . 1 11887 71 . ATOM C C VAL F 71 . 45.510 202.561 59.829 1.00 21.14 . 1 11888 71 . ATOM O O VAL F 71 . 45.621 201.646 60.643 1.00 24.56 . 1 11889 71 . ATOM C CB VAL F 71 . 46.535 202.359 57.540 1.00 22.63 . 1 11890 71 . ATOM C CG1 VAL F 71 . 47.668 201.644 58.241 1.00 17.03 . 1 11891 71 . ATOM C CG2 VAL F 71 . 46.321 201.749 56.158 1.00 17.13 . 1 11892 72 . ATOM N N ALA F 72 . 45.569 203.838 60.175 1.00 21.51 . 1 11893 72 . ATOM C CA ALA F 72 . 45.837 204.220 61.558 1.00 24.57 . 1 11894 72 . ATOM C C ALA F 72 . 44.685 203.877 62.498 1.00 23.81 . 1 11895 72 . ATOM O O ALA F 72 . 44.902 203.456 63.631 1.00 27.28 . 1 11896 72 . ATOM C CB ALA F 72 . 46.181 205.698 61.651 1.00 25.14 . 1 11897 73 . ATOM N N GLU F 73 . 43.460 204.010 62.015 1.00 23.52 . 1 11898 73 . ATOM C CA GLU F 73 . 42.300 203.724 62.838 1.00 24.36 . 1 11899 73 . ATOM C C GLU F 73 . 42.126 202.230 63.077 1.00 24.75 . 1 11900 73 . ATOM O O GLU F 73 . 41.782 201.790 64.181 1.00 16.89 . 1 11901 73 . ATOM C CB GLU F 73 . 41.055 204.337 62.191 1.00 30.56 . 1 11902 73 . ATOM C CG GLU F 73 . 39.720 203.851 62.768 1.00 47.44 . 1 11903 73 . ATOM C CD GLU F 73 . 39.627 203.977 64.292 1.00 51.51 . 1 11904 73 . ATOM O OE1 GLU F 73 . 39.986 205.047 64.851 1.00 53.57 . 1 11905 73 . ATOM O OE2 GLU F 73 . 39.190 202.995 64.931 1.00 49.83 . 1 11906 74 . ATOM N N ALA F 74 . 42.377 201.446 62.035 1.00 26.29 . 1 11907 74 . ATOM C CA ALA F 74 . 42.257 199.999 62.136 1.00 24.54 . 1 11908 74 . ATOM C C ALA F 74 . 43.279 199.475 63.148 1.00 25.33 . 1 11909 74 . ATOM O O ALA F 74 . 42.973 198.624 63.986 1.00 24.62 . 1 11910 74 . ATOM C CB ALA F 74 . 42.476 199.376 60.780 1.00 15.89 . 1 11911 75 . ATOM N N ASN F 75 . 44.485 200.035 63.081 1.00 24.83 . 1 11912 75 . ATOM C CA ASN F 75 . 45.575 199.659 63.966 1.00 19.80 . 1 11913 75 . ATOM C C ASN F 75 . 45.284 200.053 65.394 1.00 20.89 . 1 11914 75 . ATOM O O ASN F 75 . 45.774 199.421 66.326 1.00 21.34 . 1 11915 75 . ATOM C CB ASN F 75 . 46.891 200.262 63.482 1.00 21.03 . 1 11916 75 . ATOM C CG ASN F 75 . 47.596 199.385 62.449 1.00 25.01 . 1 11917 75 . ATOM O OD1 ASN F 75 . 47.922 198.220 62.724 1.00 25.89 . 1 11918 75 . ATOM N ND2 ASN F 75 . 47.853 199.941 61.264 1.00 18.39 . 1 11919 76 . ATOM N N GLU F 76 . 44.452 201.077 65.565 1.00 27.37 . 1 11920 76 . ATOM C CA GLU F 76 . 44.065 201.524 66.902 1.00 24.47 . 1 11921 76 . ATOM C C GLU F 76 . 43.192 200.467 67.522 1.00 19.21 . 1 11922 76 . ATOM O O GLU F 76 . 43.379 200.098 68.676 1.00 19.26 . 1 11923 76 . ATOM C CB GLU F 76 . 43.286 202.836 66.852 1.00 25.01 . 1 11924 76 . ATOM C CG GLU F 76 . 44.148 204.077 67.014 1.00 34.53 . 1 11925 76 . ATOM C CD GLU F 76 . 44.956 204.097 68.328 1.00 42.53 . 1 11926 76 . ATOM O OE1 GLU F 76 . 44.624 203.351 69.298 1.00 42.30 . 1 11927 76 . ATOM O OE2 GLU F 76 . 45.934 204.882 68.383 1.00 45.55 . 1 11928 77 . ATOM N N LYS F 77 . 42.240 199.974 66.735 1.00 17.54 . 1 11929 77 . ATOM C CA LYS F 77 . 41.323 198.948 67.199 1.00 17.15 . 1 11930 77 . ATOM C C LYS F 77 . 42.096 197.653 67.457 1.00 21.60 . 1 11931 77 . ATOM O O LYS F 77 . 41.875 196.962 68.461 1.00 17.92 . 1 11932 77 . ATOM C CB LYS F 77 . 40.219 198.715 66.165 1.00 13.20 . 1 11933 77 . ATOM C CG LYS F 77 . 39.465 199.973 65.741 1.00 14.94 . 1 11934 77 . ATOM C CD LYS F 77 . 38.029 199.652 65.310 1.00 20.91 . 1 11935 77 . ATOM C CE LYS F 77 . 37.418 200.753 64.453 1.00 21.42 . 1 11936 77 . ATOM N NZ LYS F 77 . 38.200 200.952 63.172 1.00 29.01 . 1 11937 78 . ATOM N N LEU F 78 . 43.040 197.353 66.569 1.00 25.16 . 1 11938 78 . ATOM C CA LEU F 78 . 43.850 196.156 66.714 1.00 27.71 . 1 11939 78 . ATOM C C LEU F 78 . 44.643 196.217 68.012 1.00 26.62 . 1 11940 78 . ATOM O O LEU F 78 . 44.673 195.248 68.780 1.00 28.83 . 1 11941 78 . ATOM C CB LEU F 78 . 44.797 195.994 65.527 1.00 22.18 . 1 11942 78 . ATOM C CG LEU F 78 . 45.787 194.843 65.693 1.00 15.53 . 1 11943 78 . ATOM C CD1 LEU F 78 . 45.049 193.538 65.930 1.00 13.13 . 1 11944 78 . ATOM C CD2 LEU F 78 . 46.679 194.780 64.479 1.00 11.62 . 1 11945 79 . ATOM N N ALA F 79 . 45.282 197.358 68.245 1.00 20.79 . 1 11946 79 . ATOM C CA ALA F 79 . 46.064 197.562 69.465 1.00 17.72 . 1 11947 79 . ATOM C C ALA F 79 . 45.228 197.292 70.720 1.00 17.58 . 1 11948 79 . ATOM O O ALA F 79 . 45.668 196.583 71.630 1.00 26.36 . 1 11949 79 . ATOM C CB ALA F 79 . 46.618 198.974 69.502 1.00 16.48 . 1 11950 80 . ATOM N N ALA F 80 . 44.012 197.823 70.758 1.00 13.28 . 1 11951 80 . ATOM C CA ALA F 80 . 43.136 197.621 71.909 1.00 16.23 . 1 11952 80 . ATOM C C ALA F 80 . 42.782 196.139 72.109 1.00 18.41 . 1 11953 80 . ATOM O O ALA F 80 . 42.892 195.616 73.217 1.00 20.88 . 1 11954 80 . ATOM C CB ALA F 80 . 41.879 198.455 71.748 1.00 9.98 . 1 11955 81 . ATOM N N ALA F 81 . 42.382 195.475 71.025 1.00 19.18 . 1 11956 81 . ATOM C CA ALA F 81 . 42.021 194.061 71.056 1.00 17.95 . 1 11957 81 . ATOM C C ALA F 81 . 43.172 193.230 71.574 1.00 20.35 . 1 11958 81 . ATOM O O ALA F 81 . 42.980 192.359 72.424 1.00 24.87 . 1 11959 81 . ATOM C CB ALA F 81 . 41.647 193.585 69.660 1.00 11.86 . 1 11960 82 . ATOM N N VAL F 82 . 44.368 193.513 71.057 1.00 19.32 . 1 11961 82 . ATOM C CA VAL F 82 . 45.575 192.787 71.437 1.00 22.07 . 1 11962 82 . ATOM C C VAL F 82 . 45.938 193.040 72.901 1.00 22.28 . 1 11963 82 . ATOM O O VAL F 82 . 46.302 192.118 73.638 1.00 18.31 . 1 11964 82 . ATOM C CB VAL F 82 . 46.771 193.139 70.490 1.00 21.50 . 1 11965 82 . ATOM C CG1 VAL F 82 . 48.055 192.469 70.972 1.00 15.28 . 1 11966 82 . ATOM C CG2 VAL F 82 . 46.471 192.687 69.085 1.00 14.49 . 1 11967 83 . ATOM N N ASP F 83 . 45.793 194.291 73.313 1.00 24.10 . 1 11968 83 . ATOM C CA ASP F 83 . 46.082 194.710 74.682 1.00 27.95 . 1 11969 83 . ATOM C C ASP F 83 . 45.209 193.890 75.644 1.00 25.92 . 1 11970 83 . ATOM O O ASP F 83 . 45.690 193.315 76.615 1.00 23.20 . 1 11971 83 . ATOM C CB ASP F 83 . 45.779 196.215 74.796 1.00 32.47 . 1 11972 83 . ATOM C CG ASP F 83 . 46.056 196.792 76.177 1.00 34.72 . 1 11973 83 . ATOM O OD1 ASP F 83 . 46.721 196.144 77.013 1.00 35.97 . 1 11974 83 . ATOM O OD2 ASP F 83 . 45.606 197.933 76.414 1.00 34.63 . 1 11975 84 . ATOM N N GLN F 84 . 43.925 193.807 75.322 1.00 30.11 . 1 11976 84 . ATOM C CA GLN F 84 . 42.953 193.062 76.109 1.00 30.97 . 1 11977 84 . ATOM C C GLN F 84 . 43.388 191.600 76.255 1.00 33.75 . 1 11978 84 . ATOM O O GLN F 84 . 43.413 191.056 77.368 1.00 36.15 . 1 11979 84 . ATOM C CB GLN F 84 . 41.576 193.163 75.422 1.00 29.96 . 1 11980 84 . ATOM C CG GLN F 84 . 40.506 192.098 75.804 1.00 43.31 . 1 11981 84 . ATOM C CD GLN F 84 . 40.076 191.138 74.637 1.00 46.07 . 1 11982 84 . ATOM O OE1 GLN F 84 . 39.483 190.072 74.883 1.00 43.24 . 1 11983 84 . ATOM N NE2 GLN F 84 . 40.374 191.520 73.386 1.00 41.59 . 1 11984 85 . ATOM N N VAL F 85 . 43.754 190.980 75.131 1.00 29.92 . 1 11985 85 . ATOM C CA VAL F 85 . 44.182 189.580 75.114 1.00 26.53 . 1 11986 85 . ATOM C C VAL F 85 . 45.372 189.332 76.049 1.00 23.31 . 1 11987 85 . ATOM O O VAL F 85 . 45.384 188.384 76.844 1.00 22.43 . 1 11988 85 . ATOM C CB VAL F 85 . 44.512 189.125 73.661 1.00 25.05 . 1 11989 85 . ATOM C CG1 VAL F 85 . 45.257 187.794 73.665 1.00 19.98 . 1 11990 85 . ATOM C CG2 VAL F 85 . 43.230 189.011 72.854 1.00 18.48 . 1 11991 86 . ATOM N N VAL F 86 . 46.359 190.210 75.973 1.00 23.13 . 1 11992 86 . ATOM C CA VAL F 86 . 47.533 190.089 76.819 1.00 24.71 . 1 11993 86 . ATOM C C VAL F 86 . 47.126 190.212 78.289 1.00 24.31 . 1 11994 86 . ATOM O O VAL F 86 . 47.538 189.413 79.120 1.00 23.05 . 1 11995 86 . ATOM C CB VAL F 86 . 48.584 191.166 76.466 1.00 21.64 . 1 11996 86 . ATOM C CG1 VAL F 86 . 49.758 191.068 77.403 1.00 15.73 . 1 11997 86 . ATOM C CG2 VAL F 86 . 49.052 190.997 75.024 1.00 21.63 . 1 11998 87 . ATOM N N GLN F 87 . 46.274 191.189 78.587 1.00 26.82 . 1 11999 87 . ATOM C CA GLN F 87 . 45.812 191.412 79.951 1.00 29.30 . 1 12000 87 . ATOM C C GLN F 87 . 45.101 190.192 80.482 1.00 28.39 . 1 12001 87 . ATOM O O GLN F 87 . 45.248 189.854 81.644 1.00 30.27 . 1 12002 87 . ATOM C CB GLN F 87 . 44.871 192.606 80.021 1.00 33.99 . 1 12003 87 . ATOM C CG GLN F 87 . 45.559 193.951 79.966 1.00 44.29 . 1 12004 87 . ATOM C CD GLN F 87 . 44.569 195.097 79.782 1.00 53.94 . 1 12005 87 . ATOM O OE1 GLN F 87 . 43.345 194.888 79.723 1.00 57.74 . 1 12006 87 . ATOM N NE2 GLN F 87 . 45.095 196.316 79.677 1.00 55.78 . 1 12007 88 . ATOM N N ARG F 88 . 44.340 189.521 79.626 1.00 27.20 . 1 12008 88 . ATOM C CA ARG F 88 . 43.618 188.323 80.032 1.00 23.84 . 1 12009 88 . ATOM C C ARG F 88 . 44.540 187.129 80.232 1.00 26.47 . 1 12010 88 . ATOM O O ARG F 88 . 44.074 186.041 80.562 1.00 29.56 . 1 12011 88 . ATOM C CB ARG F 88 . 42.554 187.967 79.006 1.00 24.38 . 1 12012 88 . ATOM C CG ARG F 88 . 41.478 189.007 78.875 1.00 27.70 . 1 12013 88 . ATOM C CD ARG F 88 . 40.204 188.360 78.415 1.00 30.53 . 1 12014 88 . ATOM N NE ARG F 88 . 40.285 187.936 77.021 1.00 31.93 . 1 12015 88 . ATOM C CZ ARG F 88 . 40.002 186.715 76.584 1.00 26.65 . 1 12016 88 . ATOM N NH1 ARG F 88 . 39.633 185.763 77.425 1.00 26.08 . 1 12017 88 . ATOM N NH2 ARG F 88 . 39.988 186.481 75.287 1.00 32.04 . 1 12018 89 . ATOM N N GLY F 89 . 45.836 187.326 80.001 1.00 26.97 . 1 12019 89 . ATOM C CA GLY F 89 . 46.804 186.258 80.176 1.00 27.06 . 1 12020 89 . ATOM C C GLY F 89 . 46.892 185.273 79.026 1.00 29.37 . 1 12021 89 . ATOM O O GLY F 89 . 47.360 184.142 79.195 1.00 31.38 . 1 12022 90 . ATOM N N ARG F 90 . 46.429 185.688 77.854 1.00 28.66 . 1 12023 90 . ATOM C CA ARG F 90 . 46.487 184.811 76.687 1.00 28.08 . 1 12024 90 . ATOM C C ARG F 90 . 47.539 185.273 75.669 1.00 26.76 . 1 12025 90 . ATOM O O ARG F 90 . 48.071 186.386 75.756 1.00 24.39 . 1 12026 90 . ATOM C CB ARG F 90 . 45.111 184.711 76.021 1.00 25.05 . 1 12027 90 . ATOM C CG ARG F 90 . 44.030 184.218 76.941 1.00 17.82 . 1 12028 90 . ATOM C CD ARG F 90 . 42.693 184.197 76.244 1.00 19.75 . 1 12029 90 . ATOM N NE ARG F 90 . 42.575 183.124 75.248 1.00 21.37 . 1 12030 90 . ATOM C CZ ARG F 90 . 42.119 181.898 75.509 1.00 21.69 . 1 12031 90 . ATOM N NH1 ARG F 90 . 41.741 181.561 76.740 1.00 19.14 . 1 12032 90 . ATOM N NH2 ARG F 90 . 42.009 181.016 74.532 1.00 13.20 . 1 12033 91 . ATOM N N PHE F 91 . 47.851 184.388 74.728 1.00 25.17 . 1 12034 91 . ATOM C CA PHE F 91 . 48.817 184.671 73.677 1.00 20.90 . 1 12035 91 . ATOM C C PHE F 91 . 48.096 185.255 72.465 1.00 18.33 . 1 12036 91 . ATOM O O PHE F 91 . 47.183 184.640 71.924 1.00 22.34 . 1 12037 91 . ATOM C CB PHE F 91 . 49.530 183.378 73.263 1.00 17.36 . 1 12038 91 . ATOM C CG PHE F 91 . 50.545 183.554 72.132 1.00 15.81 . 1 12039 91 . ATOM C CD1 PHE F 91 . 50.135 183.794 70.825 1.00 14.97 . 1 12040 91 . ATOM C CD2 PHE F 91 . 51.905 183.388 72.365 1.00 7.90 . 1 12041 91 . ATOM C CE1 PHE F 91 . 51.060 183.857 69.778 1.00 14.21 . 1 12042 91 . ATOM C CE2 PHE F 91 . 52.832 183.447 71.315 1.00 11.35 . 1 12043 91 . ATOM C CZ PHE F 91 . 52.410 183.680 70.024 1.00 10.13 . 1 12044 92 . ATOM N N PRO F 92 . 48.482 186.460 72.035 1.00 16.41 . 1 12045 92 . ATOM C CA PRO F 92 . 47.820 187.039 70.869 1.00 16.96 . 1 12046 92 . ATOM C C PRO F 92 . 48.422 186.527 69.548 1.00 15.67 . 1 12047 92 . ATOM O O PRO F 92 . 49.622 186.656 69.294 1.00 16.62 . 1 12048 92 . ATOM C CB PRO F 92 . 48.045 188.534 71.068 1.00 12.96 . 1 12049 92 . ATOM C CG PRO F 92 . 49.368 188.581 71.682 1.00 15.55 . 1 12050 92 . ATOM C CD PRO F 92 . 49.350 187.454 72.688 1.00 16.93 . 1 12051 93 . ATOM N N LEU F 93 . 47.591 185.849 68.765 1.00 13.09 . 1 12052 93 . ATOM C CA LEU F 93 . 47.990 185.324 67.473 1.00 11.94 . 1 12053 93 . ATOM C C LEU F 93 . 47.150 186.124 66.483 1.00 14.53 . 1 12054 93 . ATOM O O LEU F 93 . 45.942 185.943 66.404 1.00 16.96 . 1 12055 93 . ATOM C CB LEU F 93 . 47.690 183.828 67.391 1.00 10.96 . 1 12056 93 . ATOM C CG LEU F 93 . 47.984 183.114 66.073 1.00 14.21 . 1 12057 93 . ATOM C CD1 LEU F 93 . 49.446 183.324 65.684 1.00 14.18 . 1 12058 93 . ATOM C CD2 LEU F 93 . 47.626 181.630 66.188 1.00 7.17 . 1 12059 94 . ATOM N N VAL F 94 . 47.797 187.062 65.794 1.00 17.68 . 1 12060 94 . ATOM C CA VAL F 94 . 47.140 187.944 64.842 1.00 12.94 . 1 12061 94 . ATOM C C VAL F 94 . 47.325 187.462 63.399 1.00 21.82 . 1 12062 94 . ATOM O O VAL F 94 . 48.447 187.211 62.955 1.00 27.75 . 1 12063 94 . ATOM C CB VAL F 94 . 47.664 189.401 65.021 1.00 10.34 . 1 12064 94 . ATOM C CG1 VAL F 94 . 46.952 190.370 64.077 1.00 7.78 . 1 12065 94 . ATOM C CG2 VAL F 94 . 47.495 189.860 66.466 1.00 3.24 . 1 12066 95 . ATOM N N LEU F 95 . 46.215 187.319 62.675 1.00 21.62 . 1 12067 95 . ATOM C CA LEU F 95 . 46.253 186.866 61.285 1.00 19.30 . 1 12068 95 . ATOM C C LEU F 95 . 45.914 188.008 60.314 1.00 20.68 . 1 12069 95 . ATOM O O LEU F 95 . 44.853 188.613 60.395 1.00 24.53 . 1 12070 95 . ATOM C CB LEU F 95 . 45.270 185.716 61.098 1.00 15.76 . 1 12071 95 . ATOM C CG LEU F 95 . 45.361 184.519 62.047 1.00 20.28 . 1 12072 95 . ATOM C CD1 LEU F 95 . 44.338 183.441 61.587 1.00 15.40 . 1 12073 95 . ATOM C CD2 LEU F 95 . 46.800 183.963 62.075 1.00 10.47 . 1 12074 96 . ATOM N N GLY F 96 . 46.821 188.307 59.396 1.00 22.05 . 1 12075 96 . ATOM C CA GLY F 96 . 46.585 189.383 58.449 1.00 19.49 . 1 12076 96 . ATOM C C GLY F 96 . 46.158 188.903 57.069 1.00 19.26 . 1 12077 96 . ATOM O O GLY F 96 . 46.022 187.705 56.848 1.00 22.40 . 1 12078 97 . ATOM N N GLY F 97 . 46.004 189.827 56.118 1.00 21.70 . 1 12079 97 . ATOM C CA GLY F 97 . 46.235 191.253 56.358 1.00 12.66 . 1 12080 97 . ATOM C C GLY F 97 . 47.658 191.648 55.963 1.00 14.30 . 1 12081 97 . ATOM O O GLY F 97 . 48.624 190.886 56.160 1.00 11.40 . 1 12082 98 . ATOM N N ASP F 98 . 47.809 192.814 55.353 1.00 10.98 . 1 12083 98 . ATOM C CA ASP F 98 . 49.141 193.240 54.978 1.00 14.73 . 1 12084 98 . ATOM C C ASP F 98 . 49.933 193.594 56.249 1.00 16.59 . 1 12085 98 . ATOM O O ASP F 98 . 49.362 193.789 57.329 1.00 10.49 . 1 12086 98 . ATOM C CB ASP F 98 . 49.110 194.393 53.951 1.00 15.63 . 1 12087 98 . ATOM C CG ASP F 98 . 48.485 195.645 54.499 1.00 25.50 . 1 12088 98 . ATOM O OD1 ASP F 98 . 49.079 196.280 55.385 1.00 29.44 . 1 12089 98 . ATOM O OD2 ASP F 98 . 47.389 196.001 54.054 1.00 28.64 . 1 12090 99 . ATOM N N HIS F 99 . 51.246 193.696 56.094 1.00 18.15 . 1 12091 99 . ATOM C CA HIS F 99 . 52.142 193.974 57.192 1.00 17.22 . 1 12092 99 . ATOM C C HIS F 99 . 51.936 195.253 57.984 1.00 16.71 . 1 12093 99 . ATOM O O HIS F 99 . 52.528 195.406 59.044 1.00 21.48 . 1 12094 99 . ATOM C CB HIS F 99 . 53.595 193.890 56.715 1.00 15.38 . 1 12095 99 . ATOM C CG HIS F 99 . 54.485 193.161 57.669 1.00 17.42 . 1 12096 99 . ATOM N ND1 HIS F 99 . 55.622 192.493 57.270 1.00 9.35 . 1 12097 99 . ATOM C CD2 HIS F 99 . 54.379 192.968 59.010 1.00 11.09 . 1 12098 99 . ATOM C CE1 HIS F 99 . 56.174 191.917 58.325 1.00 11.40 . 1 12099 99 . ATOM N NE2 HIS F 99 . 55.440 192.192 59.390 1.00 6.96 . 1 12100 100 . ATOM N N SER F 100 . 51.102 196.169 57.516 1.00 12.33 . 1 12101 100 . ATOM C CA SER F 100 . 50.918 197.404 58.269 1.00 12.94 . 1 12102 100 . ATOM C C SER F 100 . 50.201 197.148 59.584 1.00 8.84 . 1 12103 100 . ATOM O O SER F 100 . 50.117 198.027 60.424 1.00 12.40 . 1 12104 100 . ATOM C CB SER F 100 . 50.159 198.450 57.449 1.00 13.74 . 1 12105 100 . ATOM O OG SER F 100 . 48.768 198.183 57.443 1.00 15.18 . 1 12106 101 . ATOM N N ILE F 101 . 49.673 195.943 59.760 1.00 13.27 . 1 12107 101 . ATOM C CA ILE F 101 . 48.962 195.593 60.997 1.00 15.61 . 1 12108 101 . ATOM C C ILE F 101 . 49.900 195.321 62.161 1.00 15.93 . 1 12109 101 . ATOM O O ILE F 101 . 49.449 195.225 63.298 1.00 17.01 . 1 12110 101 . ATOM C CB ILE F 101 . 48.002 194.381 60.846 1.00 15.11 . 1 12111 101 . ATOM C CG1 ILE F 101 . 48.792 193.079 60.706 1.00 17.72 . 1 12112 101 . ATOM C CG2 ILE F 101 . 47.047 194.606 59.684 1.00 11.07 . 1 12113 101 . ATOM C CD1 ILE F 101 . 47.918 191.803 60.747 1.00 16.20 . 1 12114 102 . ATOM N N ALA F 102 . 51.189 195.152 61.870 1.00 16.43 . 1 12115 102 . ATOM C CA ALA F 102 . 52.195 194.956 62.917 1.00 19.18 . 1 12116 102 . ATOM C C ALA F 102 . 52.171 196.211 63.812 1.00 21.72 . 1 12117 102 . ATOM O O ALA F 102 . 52.350 196.122 65.021 1.00 17.57 . 1 12118 102 . ATOM C CB ALA F 102 . 53.591 194.780 62.307 1.00 14.25 . 1 12119 103 . ATOM N N ILE F 103 . 51.917 197.374 63.212 1.00 19.63 . 1 12120 103 . ATOM C CA ILE F 103 . 51.866 198.609 63.979 1.00 23.24 . 1 12121 103 . ATOM C C ILE F 103 . 50.903 198.470 65.162 1.00 22.63 . 1 12122 103 . ATOM O O ILE F 103 . 51.263 198.783 66.301 1.00 21.80 . 1 12123 103 . ATOM C CB ILE F 103 . 51.470 199.812 63.093 1.00 21.81 . 1 12124 103 . ATOM C CG1 ILE F 103 . 52.547 200.063 62.045 1.00 17.27 . 1 12125 103 . ATOM C CG2 ILE F 103 . 51.251 201.056 63.945 1.00 17.89 . 1 12126 103 . ATOM C CD1 ILE F 103 . 52.242 201.239 61.149 1.00 20.36 . 1 12127 104 . ATOM N N GLY F 104 . 49.713 197.940 64.893 1.00 22.12 . 1 12128 104 . ATOM C CA GLY F 104 . 48.720 197.760 65.939 1.00 19.31 . 1 12129 104 . ATOM C C GLY F 104 . 49.037 196.624 66.886 1.00 18.77 . 1 12130 104 . ATOM O O GLY F 104 . 48.797 196.763 68.065 1.00 19.52 . 1 12131 105 . ATOM N N THR F 105 . 49.569 195.511 66.370 1.00 25.59 . 1 12132 105 . ATOM C CA THR F 105 . 49.921 194.336 67.182 1.00 23.81 . 1 12133 105 . ATOM C C THR F 105 . 50.974 194.692 68.233 1.00 24.64 . 1 12134 105 . ATOM O O THR F 105 . 50.787 194.404 69.416 1.00 24.68 . 1 12135 105 . ATOM C CB THR F 105 . 50.470 193.165 66.309 1.00 22.36 . 1 12136 105 . ATOM O OG1 THR F 105 . 49.518 192.831 65.284 1.00 16.83 . 1 12137 105 . ATOM C CG2 THR F 105 . 50.734 191.922 67.177 1.00 18.10 . 1 12138 106 . ATOM N N LEU F 106 . 52.067 195.314 67.788 1.00 18.12 . 1 12139 106 . ATOM C CA LEU F 106 . 53.158 195.738 68.663 1.00 16.79 . 1 12140 106 . ATOM C C LEU F 106 . 52.707 196.802 69.646 1.00 16.99 . 1 12141 106 . ATOM O O LEU F 106 . 53.246 196.912 70.747 1.00 19.32 . 1 12142 106 . ATOM C CB LEU F 106 . 54.332 196.279 67.834 1.00 19.87 . 1 12143 106 . ATOM C CG LEU F 106 . 55.206 195.206 67.166 1.00 17.61 . 1 12144 106 . ATOM C CD1 LEU F 106 . 56.101 195.809 66.106 1.00 11.94 . 1 12145 106 . ATOM C CD2 LEU F 106 . 56.024 194.501 68.258 1.00 14.41 . 1 12146 107 . ATOM N N ALA F 107 . 51.721 197.596 69.240 1.00 16.17 . 1 12147 107 . ATOM C CA ALA F 107 . 51.189 198.653 70.086 1.00 13.63 . 1 12148 107 . ATOM C C ALA F 107 . 50.402 198.110 71.277 1.00 16.95 . 1 12149 107 . ATOM O O ALA F 107 . 50.317 198.759 72.311 1.00 29.01 . 1 12150 107 . ATOM C CB ALA F 107 . 50.328 199.596 69.263 1.00 16.84 . 1 12151 108 . ATOM N N GLY F 108 . 49.796 196.941 71.123 1.00 19.03 . 1 12152 108 . ATOM C CA GLY F 108 . 49.040 196.352 72.214 1.00 19.34 . 1 12153 108 . ATOM C C GLY F 108 . 49.866 195.402 73.079 1.00 23.99 . 1 12154 108 . ATOM O O GLY F 108 . 49.510 195.128 74.223 1.00 25.94 . 1 12155 109 . ATOM N N VAL F 109 . 50.992 194.933 72.547 1.00 23.95 . 1 12156 109 . ATOM C CA VAL F 109 . 51.859 193.981 73.243 1.00 23.39 . 1 12157 109 . ATOM C C VAL F 109 . 53.022 194.618 74.001 1.00 23.84 . 1 12158 109 . ATOM O O VAL F 109 . 53.275 194.277 75.159 1.00 19.57 . 1 12159 109 . ATOM C CB VAL F 109 . 52.450 192.952 72.232 1.00 21.60 . 1 12160 109 . ATOM C CG1 VAL F 109 . 53.542 192.134 72.868 1.00 27.50 . 1 12161 109 . ATOM C CG2 VAL F 109 . 51.374 192.028 71.740 1.00 24.86 . 1 12162 110 . ATOM N N ALA F 110 . 53.737 195.507 73.314 1.00 21.34 . 1 12163 110 . ATOM C CA ALA F 110 . 54.901 196.180 73.850 1.00 17.89 . 1 12164 110 . ATOM C C ALA F 110 . 54.726 196.799 75.234 1.00 24.18 . 1 12165 110 . ATOM O O ALA F 110 . 55.564 196.586 76.123 1.00 29.44 . 1 12166 110 . ATOM C CB ALA F 110 . 55.396 197.215 72.860 1.00 15.78 . 1 12167 111 . ATOM N N LYS F 111 . 53.634 197.531 75.441 1.00 22.46 . 1 12168 111 . ATOM C CA LYS F 111 . 53.404 198.188 76.730 1.00 23.37 . 1 12169 111 . ATOM C C LYS F 111 . 53.491 197.231 77.924 1.00 22.85 . 1 12170 111 . ATOM O O LYS F 111 . 53.717 197.660 79.059 1.00 25.55 . 1 12171 111 . ATOM C CB LYS F 111 . 52.064 198.942 76.741 1.00 27.85 . 1 12172 111 . ATOM C CG LYS F 111 . 50.838 198.058 76.761 1.00 32.78 . 1 12173 111 . ATOM C CD LYS F 111 . 49.602 198.859 77.133 1.00 38.25 . 1 12174 111 . ATOM C CE LYS F 111 . 48.767 199.201 75.911 1.00 42.97 . 1 12175 111 . ATOM N NZ LYS F 111 . 47.528 199.950 76.289 1.00 45.89 . 1 12176 112 . ATOM N N HIS F 112 . 53.367 195.937 77.652 1.00 21.91 . 1 12177 112 . ATOM C CA HIS F 112 . 53.415 194.910 78.687 1.00 20.06 . 1 12178 112 . ATOM C C HIS F 112 . 54.812 194.339 78.946 1.00 15.89 . 1 12179 112 . ATOM O O HIS F 112 . 54.983 193.460 79.794 1.00 7.63 . 1 12180 112 . ATOM C CB HIS F 112 . 52.475 193.767 78.304 1.00 21.75 . 1 12181 112 . ATOM C CG HIS F 112 . 51.054 194.190 78.128 1.00 25.87 . 1 12182 112 . ATOM N ND1 HIS F 112 . 50.161 194.267 79.177 1.00 23.71 . 1 12183 112 . ATOM C CD2 HIS F 112 . 50.362 194.536 77.018 1.00 31.64 . 1 12184 112 . ATOM C CE1 HIS F 112 . 48.978 194.638 78.722 1.00 25.62 . 1 12185 112 . ATOM N NE2 HIS F 112 . 49.074 194.807 77.415 1.00 33.91 . 1 12186 113 . ATOM N N TYR F 113 . 55.806 194.841 78.223 1.00 14.84 . 1 12187 113 . ATOM C CA TYR F 113 . 57.158 194.332 78.355 1.00 21.13 . 1 12188 113 . ATOM C C TYR F 113 . 58.204 195.399 78.595 1.00 27.13 . 1 12189 113 . ATOM O O TYR F 113 . 58.160 196.481 77.987 1.00 29.08 . 1 12190 113 . ATOM C CB TYR F 113 . 57.534 193.533 77.103 1.00 18.98 . 1 12191 113 . ATOM C CG TYR F 113 . 56.716 192.271 76.944 1.00 19.59 . 1 12192 113 . ATOM C CD1 TYR F 113 . 55.440 192.301 76.355 1.00 22.99 . 1 12193 113 . ATOM C CD2 TYR F 113 . 57.185 191.063 77.431 1.00 13.90 . 1 12194 113 . ATOM C CE1 TYR F 113 . 54.651 191.152 76.264 1.00 16.76 . 1 12195 113 . ATOM C CE2 TYR F 113 . 56.416 189.910 77.352 1.00 16.30 . 1 12196 113 . ATOM C CZ TYR F 113 . 55.149 189.948 76.770 1.00 22.32 . 1 12197 113 . ATOM O OH TYR F 113 . 54.413 188.764 76.706 1.00 19.75 . 1 12198 114 . ATOM N N GLU F 114 . 59.153 195.081 79.475 1.00 27.64 . 1 12199 114 . ATOM C CA GLU F 114 . 60.251 195.992 79.783 1.00 31.69 . 1 12200 114 . ATOM C C GLU F 114 . 61.121 196.204 78.553 1.00 29.51 . 1 12201 114 . ATOM O O GLU F 114 . 61.534 197.324 78.245 1.00 28.99 . 1 12202 114 . ATOM C CB GLU F 114 . 61.131 195.428 80.894 1.00 33.03 . 1 12203 114 . ATOM C CG GLU F 114 . 60.567 195.585 82.285 1.00 46.94 . 1 12204 114 . ATOM C CD GLU F 114 . 61.618 195.342 83.343 1.00 55.82 . 1 12205 114 . ATOM O OE1 GLU F 114 . 62.027 194.166 83.516 1.00 59.39 . 1 12206 114 . ATOM O OE2 GLU F 114 . 62.052 196.334 83.977 1.00 60.45 . 1 12207 115 . ATOM N N ARG F 115 . 61.415 195.099 77.877 1.00 28.62 . 1 12208 115 . ATOM C CA ARG F 115 . 62.249 195.106 76.690 1.00 23.70 . 1 12209 115 . ATOM C C ARG F 115 . 61.760 194.039 75.724 1.00 25.74 . 1 12210 115 . ATOM O O ARG F 115 . 62.274 192.921 75.723 1.00 28.11 . 1 12211 115 . ATOM C CB ARG F 115 . 63.688 194.799 77.073 1.00 24.80 . 1 12212 115 . ATOM C CG ARG F 115 . 64.256 195.694 78.144 1.00 28.15 . 1 12213 115 . ATOM C CD ARG F 115 . 65.560 195.142 78.659 1.00 32.54 . 1 12214 115 . ATOM N NE ARG F 115 . 65.418 193.793 79.208 1.00 39.28 . 1 12215 115 . ATOM C CZ ARG F 115 . 64.794 193.508 80.349 1.00 46.25 . 1 12216 115 . ATOM N NH1 ARG F 115 . 64.237 194.481 81.070 1.00 47.86 . 1 12217 115 . ATOM N NH2 ARG F 115 . 64.767 192.256 80.795 1.00 50.50 . 1 12218 116 . ATOM N N LEU F 116 . 60.740 194.368 74.934 1.00 21.13 . 1 12219 116 . ATOM C CA LEU F 116 . 60.202 193.439 73.955 1.00 15.11 . 1 12220 116 . ATOM C C LEU F 116 . 61.112 193.343 72.743 1.00 21.03 . 1 12221 116 . ATOM O O LEU F 116 . 61.498 194.357 72.165 1.00 21.77 . 1 12222 116 . ATOM C CB LEU F 116 . 58.834 193.902 73.477 1.00 15.52 . 1 12223 116 . ATOM C CG LEU F 116 . 58.165 193.026 72.397 1.00 19.21 . 1 12224 116 . ATOM C CD1 LEU F 116 . 57.607 191.710 73.011 1.00 16.86 . 1 12225 116 . ATOM C CD2 LEU F 116 . 57.037 193.815 71.708 1.00 18.19 . 1 12226 117 . ATOM N N GLY F 117 . 61.479 192.120 72.380 1.00 23.75 . 1 12227 117 . ATOM C CA GLY F 117 . 62.304 191.912 71.205 1.00 15.22 . 1 12228 117 . ATOM C C GLY F 117 . 61.392 191.573 70.032 1.00 16.54 . 1 12229 117 . ATOM O O GLY F 117 . 60.221 191.206 70.205 1.00 16.26 . 1 12230 118 . ATOM N N VAL F 118 . 61.938 191.653 68.828 1.00 11.12 . 1 12231 118 . ATOM C CA VAL F 118 . 61.163 191.378 67.637 1.00 13.13 . 1 12232 118 . ATOM C C VAL F 118 . 61.996 190.623 66.615 1.00 11.63 . 1 12233 118 . ATOM O O VAL F 118 . 63.168 190.924 66.419 1.00 5.61 . 1 12234 118 . ATOM C CB VAL F 118 . 60.636 192.711 66.987 1.00 14.62 . 1 12235 118 . ATOM C CG1 VAL F 118 . 59.812 192.421 65.710 1.00 8.16 . 1 12236 118 . ATOM C CG2 VAL F 118 . 59.794 193.493 67.998 1.00 4.94 . 1 12237 119 . ATOM N N ILE F 119 . 61.406 189.567 66.060 1.00 14.44 . 1 12238 119 . ATOM C CA ILE F 119 . 62.035 188.784 64.998 1.00 11.80 . 1 12239 119 . ATOM C C ILE F 119 . 61.136 189.089 63.794 1.00 14.78 . 1 12240 119 . ATOM O O ILE F 119 . 59.930 188.773 63.797 1.00 13.83 . 1 12241 119 . ATOM C CB ILE F 119 . 62.039 187.271 65.294 1.00 13.18 . 1 12242 119 . ATOM C CG1 ILE F 119 . 62.961 186.971 66.478 1.00 10.51 . 1 12243 119 . ATOM C CG2 ILE F 119 . 62.454 186.487 64.055 1.00 1.19 . 1 12244 119 . ATOM C CD1 ILE F 119 . 62.941 185.522 66.919 1.00 10.55 . 1 12245 120 . ATOM N N TRP F 120 . 61.699 189.817 62.833 1.00 13.66 . 1 12246 120 . ATOM C CA TRP F 120 . 60.993 190.218 61.620 1.00 10.43 . 1 12247 120 . ATOM C C TRP F 120 . 61.399 189.270 60.450 1.00 13.24 . 1 12248 120 . ATOM O O TRP F 120 . 62.423 189.468 59.802 1.00 16.15 . 1 12249 120 . ATOM C CB TRP F 120 . 61.359 191.679 61.327 1.00 9.60 . 1 12250 120 . ATOM C CG TRP F 120 . 60.369 192.450 60.510 1.00 14.26 . 1 12251 120 . ATOM C CD1 TRP F 120 . 60.343 192.584 59.140 1.00 16.96 . 1 12252 120 . ATOM C CD2 TRP F 120 . 59.261 193.206 61.003 1.00 12.14 . 1 12253 120 . ATOM N NE1 TRP F 120 . 59.285 193.372 58.760 1.00 16.93 . 1 12254 120 . ATOM C CE2 TRP F 120 . 58.600 193.765 59.878 1.00 16.84 . 1 12255 120 . ATOM C CE3 TRP F 120 . 58.761 193.471 62.284 1.00 12.61 . 1 12256 120 . ATOM C CZ2 TRP F 120 . 57.458 194.565 59.999 1.00 11.43 . 1 12257 120 . ATOM C CZ3 TRP F 120 . 57.624 194.271 62.408 1.00 14.72 . 1 12258 120 . ATOM C CH2 TRP F 120 . 56.984 194.808 61.265 1.00 10.61 . 1 12259 121 . ATOM N N TYR F 121 . 60.614 188.213 60.236 1.00 15.73 . 1 12260 121 . ATOM C CA TYR F 121 . 60.842 187.196 59.188 1.00 15.90 . 1 12261 121 . ATOM C C TYR F 121 . 60.201 187.764 57.920 1.00 19.17 . 1 12262 121 . ATOM O O TYR F 121 . 58.978 187.690 57.765 1.00 17.63 . 1 12263 121 . ATOM C CB TYR F 121 . 60.128 185.926 59.631 1.00 15.21 . 1 12264 121 . ATOM C CG TYR F 121 . 60.667 184.645 59.073 1.00 20.19 . 1 12265 121 . ATOM C CD1 TYR F 121 . 61.659 183.934 59.744 1.00 18.36 . 1 12266 121 . ATOM C CD2 TYR F 121 . 60.131 184.096 57.904 1.00 20.65 . 1 12267 121 . ATOM C CE1 TYR F 121 . 62.104 182.695 59.255 1.00 18.26 . 1 12268 121 . ATOM C CE2 TYR F 121 . 60.562 182.866 57.415 1.00 13.75 . 1 12269 121 . ATOM C CZ TYR F 121 . 61.545 182.179 58.086 1.00 17.08 . 1 12270 121 . ATOM O OH TYR F 121 . 61.992 181.002 57.562 1.00 19.20 . 1 12271 122 . ATOM N N ASP F 122 . 61.031 188.241 56.986 1.00 14.20 . 1 12272 122 . ATOM C CA ASP F 122 . 60.521 188.944 55.810 1.00 13.27 . 1 12273 122 . ATOM C C ASP F 122 . 61.567 189.059 54.718 1.00 15.96 . 1 12274 122 . ATOM O O ASP F 122 . 62.758 188.944 54.983 1.00 20.24 . 1 12275 122 . ATOM C CB ASP F 122 . 60.245 190.383 56.279 1.00 12.81 . 1 12276 122 . ATOM C CG ASP F 122 . 59.140 191.070 55.532 1.00 11.42 . 1 12277 122 . ATOM O OD1 ASP F 122 . 59.046 190.998 54.283 1.00 10.83 . 1 12278 122 . ATOM O OD2 ASP F 122 . 58.361 191.740 56.235 1.00 13.84 . 1 12279 123 . ATOM N N ALA F 123 . 61.117 189.370 53.505 1.00 14.28 . 1 12280 123 . ATOM C CA ALA F 123 . 62.017 189.589 52.370 1.00 16.25 . 1 12281 123 . ATOM C C ALA F 123 . 62.404 191.076 52.398 1.00 21.85 . 1 12282 123 . ATOM O O ALA F 123 . 63.430 191.497 51.827 1.00 18.52 . 1 12283 123 . ATOM C CB ALA F 123 . 61.300 189.286 51.059 1.00 11.92 . 1 12284 124 . ATOM N N HIS F 124 . 61.565 191.857 53.085 1.00 19.03 . 1 12285 124 . ATOM C CA HIS F 124 . 61.745 193.291 53.203 1.00 16.76 . 1 12286 124 . ATOM C C HIS F 124 . 62.080 193.718 54.615 1.00 16.52 . 1 12287 124 . ATOM O O HIS F 124 . 61.939 192.946 55.553 1.00 22.90 . 1 12288 124 . ATOM C CB HIS F 124 . 60.472 193.990 52.757 1.00 18.70 . 1 12289 124 . ATOM C CG HIS F 124 . 59.909 193.452 51.482 1.00 20.54 . 1 12290 124 . ATOM N ND1 HIS F 124 . 58.914 192.496 51.453 1.00 15.75 . 1 12291 124 . ATOM C CD2 HIS F 124 . 60.199 193.736 50.190 1.00 21.14 . 1 12292 124 . ATOM C CE1 HIS F 124 . 58.611 192.219 50.197 1.00 15.64 . 1 12293 124 . ATOM N NE2 HIS F 124 . 59.376 192.957 49.412 1.00 19.92 . 1 12294 125 . ATOM N N GLY F 125 . 62.503 194.967 54.759 1.00 17.78 . 1 12295 125 . ATOM C CA GLY F 125 . 62.851 195.497 56.061 1.00 19.21 . 1 12296 125 . ATOM C C GLY F 125 . 61.706 196.248 56.715 1.00 23.24 . 1 12297 125 . ATOM O O GLY F 125 . 61.665 196.363 57.952 1.00 26.42 . 1 12298 126 . ATOM N N ASP F 126 . 60.799 196.784 55.891 1.00 20.42 . 1 12299 126 . ATOM C CA ASP F 126 . 59.638 197.531 56.380 1.00 19.98 . 1 12300 126 . ATOM C C ASP F 126 . 60.011 198.684 57.311 1.00 21.01 . 1 12301 126 . ATOM O O ASP F 126 . 59.282 198.974 58.267 1.00 23.64 . 1 12302 126 . ATOM C CB ASP F 126 . 58.647 196.585 57.078 1.00 14.45 . 1 12303 126 . ATOM C CG ASP F 126 . 58.001 195.615 56.113 1.00 17.52 . 1 12304 126 . ATOM O OD1 ASP F 126 . 57.954 195.921 54.896 1.00 11.91 . 1 12305 126 . ATOM O OD2 ASP F 126 . 57.540 194.540 56.563 1.00 21.74 . 1 12306 127 . ATOM N N VAL F 127 . 61.141 199.334 57.021 1.00 18.26 . 1 12307 127 . ATOM C CA VAL F 127 . 61.646 200.452 57.832 1.00 16.12 . 1 12308 127 . ATOM C C VAL F 127 . 61.690 201.761 57.062 1.00 19.48 . 1 12309 127 . ATOM O O VAL F 127 . 62.596 202.573 57.236 1.00 21.13 . 1 12310 127 . ATOM C CB VAL F 127 . 63.065 200.155 58.431 1.00 12.04 . 1 12311 127 . ATOM C CG1 VAL F 127 . 62.980 199.056 59.463 1.00 7.00 . 1 12312 127 . ATOM C CG2 VAL F 127 . 64.040 199.745 57.331 1.00 14.13 . 1 12313 128 . ATOM N N ASN F 128 . 60.721 201.938 56.173 1.00 24.29 . 1 12314 128 . ATOM C CA ASN F 128 . 60.618 203.150 55.378 1.00 20.34 . 1 12315 128 . ATOM C C ASN F 128 . 59.753 204.139 56.125 1.00 19.36 . 1 12316 128 . ATOM O O ASN F 128 . 59.015 203.771 57.039 1.00 15.68 . 1 12317 128 . ATOM C CB ASN F 128 . 59.977 202.861 54.021 1.00 18.51 . 1 12318 128 . ATOM C CG ASN F 128 . 60.994 202.663 52.926 1.00 22.92 . 1 12319 128 . ATOM O OD1 ASN F 128 . 62.074 203.251 52.953 1.00 18.73 . 1 12320 128 . ATOM N ND2 ASN F 128 . 60.644 201.846 51.935 1.00 26.00 . 1 12321 129 . ATOM N N THR F 129 . 59.848 205.395 55.712 1.00 23.21 . 1 12322 129 . ATOM C CA THR F 129 . 59.074 206.494 56.284 1.00 22.28 . 1 12323 129 . ATOM C C THR F 129 . 58.448 207.168 55.090 1.00 23.10 . 1 12324 129 . ATOM O O THR F 129 . 58.730 206.779 53.956 1.00 26.26 . 1 12325 129 . ATOM C CB THR F 129 . 59.992 207.525 56.945 1.00 24.06 . 1 12326 129 . ATOM O OG1 THR F 129 . 61.015 207.926 56.015 1.00 26.14 . 1 12327 129 . ATOM C CG2 THR F 129 . 60.631 206.946 58.182 1.00 24.71 . 1 12328 130 . ATOM N N ALA F 130 . 57.644 208.201 55.325 1.00 25.12 . 1 12329 130 . ATOM C CA ALA F 130 . 57.020 208.927 54.214 1.00 29.35 . 1 12330 130 . ATOM C C ALA F 130 . 58.110 209.499 53.301 1.00 30.56 . 1 12331 130 . ATOM O O ALA F 130 . 57.950 209.530 52.084 1.00 28.45 . 1 12332 130 . ATOM C CB ALA F 130 . 56.139 210.048 54.738 1.00 29.08 . 1 12333 131 . ATOM N N GLU F 131 . 59.238 209.877 53.904 1.00 30.91 . 1 12334 131 . ATOM C CA GLU F 131 . 60.357 210.456 53.178 1.00 32.10 . 1 12335 131 . ATOM C C GLU F 131 . 61.131 209.457 52.366 1.00 29.86 . 1 12336 131 . ATOM O O GLU F 131 . 61.539 209.752 51.254 1.00 38.01 . 1 12337 131 . ATOM C CB GLU F 131 . 61.335 211.149 54.126 1.00 34.50 . 1 12338 131 . ATOM C CG GLU F 131 . 60.870 212.480 54.687 1.00 42.31 . 1 12339 131 . ATOM C CD GLU F 131 . 59.774 212.360 55.731 1.00 47.39 . 1 12340 131 . ATOM O OE1 GLU F 131 . 59.773 211.371 56.492 1.00 45.35 . 1 12341 131 . ATOM O OE2 GLU F 131 . 58.915 213.269 55.799 1.00 54.89 . 1 12342 132 . ATOM N N THR F 132 . 61.341 208.274 52.915 1.00 23.75 . 1 12343 132 . ATOM C CA THR F 132 . 62.115 207.278 52.209 1.00 21.73 . 1 12344 132 . ATOM C C THR F 132 . 61.300 206.311 51.396 1.00 24.58 . 1 12345 132 . ATOM O O THR F 132 . 61.834 205.632 50.532 1.00 31.13 . 1 12346 132 . ATOM C CB THR F 132 . 62.978 206.454 53.171 1.00 25.71 . 1 12347 132 . ATOM O OG1 THR F 132 . 62.135 205.685 54.039 1.00 22.46 . 1 12348 132 . ATOM C CG2 THR F 132 . 63.871 207.374 54.000 1.00 20.70 . 1 12349 133 . ATOM N N SER F 133 . 60.012 206.221 51.673 1.00 26.55 . 1 12350 133 . ATOM C CA SER F 133 . 59.181 205.287 50.937 1.00 22.74 . 1 12351 133 . ATOM C C SER F 133 . 59.085 205.619 49.463 1.00 24.74 . 1 12352 133 . ATOM O O SER F 133 . 58.788 206.758 49.085 1.00 30.00 . 1 12353 133 . ATOM C CB SER F 133 . 57.773 205.208 51.526 1.00 23.61 . 1 12354 133 . ATOM O OG SER F 133 . 56.979 204.300 50.772 1.00 27.78 . 1 12355 134 . ATOM N N PRO F 134 . 59.346 204.622 48.604 1.00 27.01 . 1 12356 134 . ATOM C CA PRO F 134 . 59.279 204.816 47.150 1.00 21.83 . 1 12357 134 . ATOM C C PRO F 134 . 57.863 204.538 46.617 1.00 24.85 . 1 12358 134 . ATOM O O PRO F 134 . 57.591 204.776 45.439 1.00 29.01 . 1 12359 134 . ATOM C CB PRO F 134 . 60.255 203.758 46.640 1.00 15.72 . 1 12360 134 . ATOM C CG PRO F 134 . 59.996 202.603 47.570 1.00 16.73 . 1 12361 134 . ATOM C CD PRO F 134 . 59.890 203.285 48.938 1.00 24.89 . 1 12362 135 . ATOM N N SER F 135 . 56.964 204.072 47.489 1.00 17.21 . 1 12363 135 . ATOM C CA SER F 135 . 55.623 203.698 47.069 1.00 13.86 . 1 12364 135 . ATOM C C SER F 135 . 54.491 204.372 47.807 1.00 16.12 . 1 12365 135 . ATOM O O SER F 135 . 53.387 204.499 47.284 1.00 21.20 . 1 12366 135 . ATOM C CB SER F 135 . 55.458 202.191 47.241 1.00 14.61 . 1 12367 135 . ATOM O OG SER F 135 . 55.487 201.838 48.615 1.00 14.33 . 1 12368 136 . ATOM N N GLY F 136 . 54.747 204.775 49.037 1.00 12.92 . 1 12369 136 . ATOM C CA GLY F 136 . 53.701 205.390 49.815 1.00 9.46 . 1 12370 136 . ATOM C C GLY F 136 . 52.895 204.313 50.511 1.00 13.84 . 1 12371 136 . ATOM O O GLY F 136 . 51.965 204.632 51.261 1.00 12.98 . 1 12372 137 . ATOM N N ASN F 137 . 53.245 203.043 50.275 1.00 16.20 . 1 12373 137 . ATOM C CA ASN F 137 . 52.549 201.924 50.908 1.00 19.75 . 1 12374 137 . ATOM C C ASN F 137 . 52.959 201.739 52.357 1.00 18.93 . 1 12375 137 . ATOM O O ASN F 137 . 54.112 201.419 52.642 1.00 13.30 . 1 12376 137 . ATOM C CB ASN F 137 . 52.796 200.650 50.132 1.00 24.55 . 1 12377 137 . ATOM C CG ASN F 137 . 52.201 200.706 48.759 1.00 26.45 . 1 12378 137 . ATOM O OD1 ASN F 137 . 51.246 201.454 48.530 1.00 27.35 . 1 12379 137 . ATOM N ND2 ASN F 137 . 52.755 199.930 47.826 1.00 16.24 . 1 12380 138 . ATOM N N ILE F 138 . 51.993 201.898 53.261 1.00 18.10 . 1 12381 138 . ATOM C CA ILE F 138 . 52.246 201.790 54.690 1.00 18.96 . 1 12382 138 . ATOM C C ILE F 138 . 52.743 200.412 55.180 1.00 24.30 . 1 12383 138 . ATOM O O ILE F 138 . 53.435 200.322 56.190 1.00 26.67 . 1 12384 138 . ATOM C CB ILE F 138 . 51.028 202.318 55.496 1.00 15.28 . 1 12385 138 . ATOM C CG1 ILE F 138 . 50.852 203.822 55.224 1.00 20.37 . 1 12386 138 . ATOM C CG2 ILE F 138 . 51.215 202.088 56.996 1.00 10.67 . 1 12387 138 . ATOM C CD1 ILE F 138 . 49.688 204.495 55.949 1.00 6.93 . 1 12388 139 . ATOM N N HIS F 139 . 52.479 199.348 54.431 1.00 25.28 . 1 12389 139 . ATOM C CA HIS F 139 . 52.952 198.022 54.844 1.00 22.81 . 1 12390 139 . ATOM C C HIS F 139 . 54.479 197.937 54.758 1.00 18.90 . 1 12391 139 . ATOM O O HIS F 139 . 55.068 196.937 55.138 1.00 20.64 . 1 12392 139 . ATOM C CB HIS F 139 . 52.311 196.906 54.000 1.00 20.52 . 1 12393 139 . ATOM C CG HIS F 139 . 52.893 196.767 52.626 1.00 21.49 . 1 12394 139 . ATOM N ND1 HIS F 139 . 53.000 195.551 51.987 1.00 26.82 . 1 12395 139 . ATOM C CD2 HIS F 139 . 53.416 197.685 51.778 1.00 24.13 . 1 12396 139 . ATOM C CE1 HIS F 139 . 53.568 195.726 50.805 1.00 26.82 . 1 12397 139 . ATOM N NE2 HIS F 139 . 53.831 197.014 50.656 1.00 21.24 . 1 12398 140 . ATOM N N GLY F 140 . 55.105 198.969 54.207 1.00 16.29 . 1 12399 140 . ATOM C CA GLY F 140 . 56.548 198.982 54.104 1.00 14.78 . 1 12400 140 . ATOM C C GLY F 140 . 57.144 199.901 55.150 1.00 17.14 . 1 12401 140 . ATOM O O GLY F 140 . 58.321 200.244 55.075 1.00 14.76 . 1 12402 141 . ATOM N N MET F 141 . 56.329 200.292 56.133 1.00 19.66 . 1 12403 141 . ATOM C CA MET F 141 . 56.752 201.195 57.209 1.00 15.30 . 1 12404 141 . ATOM C C MET F 141 . 56.491 200.789 58.668 1.00 17.74 . 1 12405 141 . ATOM O O MET F 141 . 56.983 201.465 59.563 1.00 19.67 . 1 12406 141 . ATOM C CB MET F 141 . 56.072 202.552 57.038 1.00 19.97 . 1 12407 141 . ATOM C CG MET F 141 . 56.074 203.160 55.644 1.00 15.58 . 1 12408 141 . ATOM S SD MET F 141 . 55.089 204.674 55.644 1.00 21.08 . 1 12409 141 . ATOM C CE MET F 141 . 55.421 205.284 54.022 1.00 8.09 . 1 12410 142 . ATOM N N PRO F 142 . 55.772 199.669 58.935 1.00 20.35 . 1 12411 142 . ATOM C CA PRO F 142 . 55.482 199.258 60.310 1.00 16.87 . 1 12412 142 . ATOM C C PRO F 142 . 56.648 199.051 61.297 1.00 18.34 . 1 12413 142 . ATOM O O PRO F 142 . 56.484 199.317 62.493 1.00 15.94 . 1 12414 142 . ATOM C CB PRO F 142 . 54.676 197.986 60.097 1.00 15.81 . 1 12415 142 . ATOM C CG PRO F 142 . 55.338 197.410 58.936 1.00 15.31 . 1 12416 142 . ATOM C CD PRO F 142 . 55.393 198.576 58.024 1.00 16.20 . 1 12417 143 . ATOM N N LEU F 143 . 57.794 198.547 60.834 1.00 14.65 . 1 12418 143 . ATOM C CA LEU F 143 . 58.919 198.343 61.746 1.00 15.20 . 1 12419 143 . ATOM C C LEU F 143 . 59.516 199.691 62.183 1.00 15.51 . 1 12420 143 . ATOM O O LEU F 143 . 59.773 199.903 63.364 1.00 14.98 . 1 12421 143 . ATOM C CB LEU F 143 . 59.993 197.435 61.125 1.00 11.88 . 1 12422 143 . ATOM C CG LEU F 143 . 61.174 197.043 62.033 1.00 9.26 . 1 12423 143 . ATOM C CD1 LEU F 143 . 60.686 196.622 63.375 1.00 2.34 . 1 12424 143 . ATOM C CD2 LEU F 143 . 62.014 195.935 61.413 1.00 7.30 . 1 12425 144 . ATOM N N ALA F 144 . 59.707 200.607 61.235 1.00 17.71 . 1 12426 144 . ATOM C CA ALA F 144 . 60.246 201.932 61.543 1.00 15.99 . 1 12427 144 . ATOM C C ALA F 144 . 59.280 202.675 62.462 1.00 12.22 . 1 12428 144 . ATOM O O ALA F 144 . 59.683 203.231 63.466 1.00 10.20 . 1 12429 144 . ATOM C CB ALA F 144 . 60.474 202.735 60.255 1.00 7.20 . 1 12430 145 . ATOM N N ALA F 145 . 58.001 202.669 62.108 1.00 10.79 . 1 12431 145 . ATOM C CA ALA F 145 . 56.991 203.342 62.893 1.00 13.07 . 1 12432 145 . ATOM C C ALA F 145 . 56.966 202.800 64.317 1.00 14.10 . 1 12433 145 . ATOM O O ALA F 145 . 56.816 203.567 65.270 1.00 16.92 . 1 12434 145 . ATOM C CB ALA F 145 . 55.621 203.199 62.228 1.00 13.13 . 1 12435 146 . ATOM N N SER F 146 . 57.167 201.493 64.460 1.00 12.28 . 1 12436 146 . ATOM C CA SER F 146 . 57.177 200.843 65.776 1.00 16.24 . 1 12437 146 . ATOM C C SER F 146 . 58.447 201.213 66.567 1.00 18.28 . 1 12438 146 . ATOM O O SER F 146 . 58.475 201.167 67.805 1.00 21.01 . 1 12439 146 . ATOM C CB SER F 146 . 57.056 199.313 65.626 1.00 19.90 . 1 12440 146 . ATOM O OG SER F 146 . 55.807 198.923 65.052 1.00 9.85 . 1 12441 147 . ATOM N N LEU F 147 . 59.500 201.561 65.833 1.00 14.85 . 1 12442 147 . ATOM C CA LEU F 147 . 60.763 201.968 66.420 1.00 15.53 . 1 12443 147 . ATOM C C LEU F 147 . 60.687 203.457 66.750 1.00 23.03 . 1 12444 147 . ATOM O O LEU F 147 . 61.665 204.043 67.224 1.00 25.95 . 1 12445 147 . ATOM C CB LEU F 147 . 61.900 201.726 65.435 1.00 12.20 . 1 12446 147 . ATOM C CG LEU F 147 . 62.327 200.282 65.258 1.00 12.27 . 1 12447 147 . ATOM C CD1 LEU F 147 . 63.349 200.205 64.143 1.00 18.12 . 1 12448 147 . ATOM C CD2 LEU F 147 . 62.905 199.745 66.533 1.00 10.98 . 1 12449 148 . ATOM N N GLY F 148 . 59.521 204.055 66.481 1.00 26.96 . 1 12450 148 . ATOM C CA GLY F 148 . 59.285 205.466 66.740 1.00 24.93 . 1 12451 148 . ATOM C C GLY F 148 . 59.609 206.380 65.572 1.00 26.30 . 1 12452 148 . ATOM O O GLY F 148 . 59.619 207.584 65.739 1.00 29.60 . 1 12453 149 . ATOM N N PHE F 149 . 59.844 205.827 64.385 1.00 26.25 . 1 12454 149 . ATOM C CA PHE F 149 . 60.179 206.631 63.212 1.00 19.24 . 1 12455 149 . ATOM C C PHE F 149 . 59.111 206.712 62.124 1.00 22.24 . 1 12456 149 . ATOM O O PHE F 149 . 58.868 205.755 61.389 1.00 25.22 . 1 12457 149 . ATOM C CB PHE F 149 . 61.478 206.133 62.598 1.00 19.08 . 1 12458 149 . ATOM C CG PHE F 149 . 62.619 206.184 63.529 1.00 19.96 . 1 12459 149 . ATOM C CD1 PHE F 149 . 63.388 207.331 63.635 1.00 18.60 . 1 12460 149 . ATOM C CD2 PHE F 149 . 62.910 205.092 64.338 1.00 26.93 . 1 12461 149 . ATOM C CE1 PHE F 149 . 64.443 207.401 64.548 1.00 19.62 . 1 12462 149 . ATOM C CE2 PHE F 149 . 63.957 205.142 65.252 1.00 22.88 . 1 12463 149 . ATOM C CZ PHE F 149 . 64.728 206.299 65.358 1.00 19.93 . 1 12464 150 . ATOM N N GLY F 150 . 58.505 207.883 61.998 1.00 23.56 . 1 12465 150 . ATOM C CA GLY F 150 . 57.489 208.076 60.982 1.00 24.60 . 1 12466 150 . ATOM C C GLY F 150 . 56.401 209.051 61.387 1.00 23.72 . 1 12467 150 . ATOM O O GLY F 150 . 56.530 209.798 62.362 1.00 26.99 . 1 12468 151 . ATOM N N HIS F 151 . 55.319 209.043 60.621 1.00 24.68 . 1 12469 151 . ATOM C CA HIS F 151 . 54.193 209.911 60.886 1.00 21.80 . 1 12470 151 . ATOM C C HIS F 151 . 53.592 209.587 62.246 1.00 24.78 . 1 12471 151 . ATOM O O HIS F 151 . 53.392 208.414 62.578 1.00 26.56 . 1 12472 151 . ATOM C CB HIS F 151 . 53.150 209.724 59.812 1.00 15.86 . 1 12473 151 . ATOM C CG HIS F 151 . 52.096 210.771 59.829 1.00 18.52 . 1 12474 151 . ATOM N ND1 HIS F 151 . 51.061 210.764 60.734 1.00 20.98 . 1 12475 151 . ATOM C CD2 HIS F 151 . 51.933 211.880 59.076 1.00 18.95 . 1 12476 151 . ATOM C CE1 HIS F 151 . 50.304 211.827 60.544 1.00 25.01 . 1 12477 151 . ATOM N NE2 HIS F 151 . 50.812 212.522 59.542 1.00 26.43 . 1 12478 152 . ATOM N N PRO F 152 . 53.341 210.623 63.068 1.00 22.87 . 1 12479 152 . ATOM C CA PRO F 152 . 52.767 210.487 64.402 1.00 20.68 . 1 12480 152 . ATOM C C PRO F 152 . 51.497 209.674 64.431 1.00 19.90 . 1 12481 152 . ATOM O O PRO F 152 . 51.213 209.002 65.411 1.00 21.60 . 1 12482 152 . ATOM C CB PRO F 152 . 52.519 211.937 64.818 1.00 24.26 . 1 12483 152 . ATOM C CG PRO F 152 . 52.475 212.680 63.562 1.00 23.84 . 1 12484 152 . ATOM C CD PRO F 152 . 53.573 212.041 62.778 1.00 22.73 . 1 12485 153 . ATOM N N ALA F 153 . 50.733 209.718 63.347 1.00 21.66 . 1 12486 153 . ATOM C CA ALA F 153 . 49.491 208.945 63.282 1.00 20.00 . 1 12487 153 . ATOM C C ALA F 153 . 49.774 207.443 63.420 1.00 20.89 . 1 12488 153 . ATOM O O ALA F 153 . 48.925 206.671 63.887 1.00 24.94 . 1 12489 153 . ATOM C CB ALA F 153 . 48.755 209.239 61.985 1.00 20.68 . 1 12490 154 . ATOM N N LEU F 154 . 50.973 207.042 63.011 1.00 18.14 . 1 12491 154 . ATOM C CA LEU F 154 . 51.385 205.649 63.097 1.00 22.70 . 1 12492 154 . ATOM C C LEU F 154 . 52.300 205.373 64.311 1.00 24.87 . 1 12493 154 . ATOM O O LEU F 154 . 52.176 204.335 64.967 1.00 21.89 . 1 12494 154 . ATOM C CB LEU F 154 . 52.086 205.245 61.806 1.00 18.97 . 1 12495 154 . ATOM C CG LEU F 154 . 51.223 205.471 60.574 1.00 16.86 . 1 12496 154 . ATOM C CD1 LEU F 154 . 52.029 205.218 59.301 1.00 20.72 . 1 12497 154 . ATOM C CD2 LEU F 154 . 50.006 204.571 60.673 1.00 8.36 . 1 12498 155 . ATOM N N THR F 155 . 53.195 206.310 64.623 1.00 22.46 . 1 12499 155 . ATOM C CA THR F 155 . 54.111 206.131 65.742 1.00 21.89 . 1 12500 155 . ATOM C C THR F 155 . 53.456 206.228 67.117 1.00 20.96 . 1 12501 155 . ATOM O O THR F 155 . 53.960 205.645 68.086 1.00 18.38 . 1 12502 155 . ATOM C CB THR F 155 . 55.293 207.136 65.689 1.00 23.60 . 1 12503 155 . ATOM O OG1 THR F 155 . 54.798 208.471 65.800 1.00 30.42 . 1 12504 155 . ATOM C CG2 THR F 155 . 56.061 207.007 64.388 1.00 20.13 . 1 12505 156 . ATOM N N GLN F 156 . 52.323 206.927 67.197 1.00 16.33 . 1 12506 156 . ATOM C CA GLN F 156 . 51.637 207.114 68.469 1.00 15.64 . 1 12507 156 . ATOM C C GLN F 156 . 50.464 206.180 68.778 1.00 21.79 . 1 12508 156 . ATOM O O GLN F 156 . 49.781 206.341 69.798 1.00 27.07 . 1 12509 156 . ATOM C CB GLN F 156 . 51.191 208.566 68.617 1.00 14.97 . 1 12510 156 . ATOM C CG GLN F 156 . 52.301 209.600 68.534 1.00 8.27 . 1 12511 156 . ATOM C CD GLN F 156 . 53.441 209.269 69.456 1.00 22.56 . 1 12512 156 . ATOM O OE1 GLN F 156 . 54.592 209.211 69.033 1.00 30.05 . 1 12513 156 . ATOM N NE2 GLN F 156 . 53.131 209.011 70.721 1.00 27.78 . 1 12514 157 . ATOM N N ILE F 157 . 50.221 205.211 67.909 1.00 19.67 . 1 12515 157 . ATOM C CA ILE F 157 . 49.139 204.272 68.132 1.00 17.82 . 1 12516 157 . ATOM C C ILE F 157 . 49.302 203.711 69.551 1.00 22.51 . 1 12517 157 . ATOM O O ILE F 157 . 50.414 203.415 70.000 1.00 24.76 . 1 12518 157 . ATOM C CB ILE F 157 . 49.195 203.103 67.093 1.00 17.44 . 1 12519 157 . ATOM C CG1 ILE F 157 . 49.124 203.644 65.657 1.00 21.50 . 1 12520 157 . ATOM C CG2 ILE F 157 . 48.083 202.095 67.356 1.00 19.91 . 1 12521 157 . ATOM C CD1 ILE F 157 . 47.734 204.040 65.166 1.00 18.15 . 1 12522 158 . ATOM N N GLY F 158 . 48.196 203.622 70.276 1.00 25.91 . 1 12523 158 . ATOM C CA GLY F 158 . 48.245 203.079 71.621 1.00 28.21 . 1 12524 158 . ATOM C C GLY F 158 . 48.651 204.081 72.678 1.00 28.86 . 1 12525 158 . ATOM O O GLY F 158 . 48.799 203.719 73.843 1.00 34.56 . 1 12526 159 . ATOM N N GLY F 159 . 48.864 205.329 72.278 1.00 24.81 . 1 12527 159 . ATOM C CA GLY F 159 . 49.252 206.347 73.236 1.00 22.70 . 1 12528 159 . ATOM C C GLY F 159 . 50.657 206.296 73.828 1.00 22.17 . 1 12529 159 . ATOM O O GLY F 159 . 50.869 206.750 74.950 1.00 21.53 . 1 12530 160 . ATOM N N TYR F 160 . 51.616 205.751 73.089 1.00 23.24 . 1 12531 160 . ATOM C CA TYR F 160 . 52.994 205.697 73.561 1.00 18.90 . 1 12532 160 . ATOM C C TYR F 160 . 53.922 205.348 72.420 1.00 20.29 . 1 12533 160 . ATOM O O TYR F 160 . 53.478 204.871 71.376 1.00 24.45 . 1 12534 160 . ATOM C CB TYR F 160 . 53.155 204.683 74.685 1.00 16.85 . 1 12535 160 . ATOM C CG TYR F 160 . 53.005 203.239 74.257 1.00 18.28 . 1 12536 160 . ATOM C CD1 TYR F 160 . 51.740 202.666 74.079 1.00 19.41 . 1 12537 160 . ATOM C CD2 TYR F 160 . 54.126 202.434 74.054 1.00 15.98 . 1 12538 160 . ATOM C CE1 TYR F 160 . 51.601 201.325 73.712 1.00 16.93 . 1 12539 160 . ATOM C CE2 TYR F 160 . 53.993 201.090 73.684 1.00 21.63 . 1 12540 160 . ATOM C CZ TYR F 160 . 52.728 200.550 73.520 1.00 18.29 . 1 12541 160 . ATOM O OH TYR F 160 . 52.592 199.233 73.190 1.00 20.20 . 1 12542 161 . ATOM N N SER F 161 . 55.208 205.592 72.638 1.00 17.21 . 1 12543 161 . ATOM C CA SER F 161 . 56.239 205.322 71.659 1.00 17.00 . 1 12544 161 . ATOM C C SER F 161 . 57.631 205.498 72.272 1.00 21.17 . 1 12545 161 . ATOM O O SER F 161 . 57.799 206.195 73.267 1.00 24.96 . 1 12546 161 . ATOM C CB SER F 161 . 56.085 206.258 70.454 1.00 17.35 . 1 12547 161 . ATOM O OG SER F 161 . 56.318 207.601 70.815 1.00 19.58 . 1 12548 162 . ATOM N N PRO F 162 . 58.622 204.755 71.760 1.00 21.11 . 1 12549 162 . ATOM C CA PRO F 162 . 58.452 203.791 70.674 1.00 19.10 . 1 12550 162 . ATOM C C PRO F 162 . 57.971 202.489 71.309 1.00 17.70 . 1 12551 162 . ATOM O O PRO F 162 . 57.863 202.399 72.528 1.00 21.71 . 1 12552 162 . ATOM C CB PRO F 162 . 59.861 203.667 70.118 1.00 18.04 . 1 12553 162 . ATOM C CG PRO F 162 . 60.689 203.777 71.333 1.00 19.93 . 1 12554 162 . ATOM C CD PRO F 162 . 60.047 204.932 72.082 1.00 15.93 . 1 12555 163 . ATOM N N LYS F 163 . 57.606 201.507 70.502 1.00 19.67 . 1 12556 163 . ATOM C CA LYS F 163 . 57.167 200.242 71.067 1.00 20.03 . 1 12557 163 . ATOM C C LYS F 163 . 58.355 199.317 71.355 1.00 20.57 . 1 12558 163 . ATOM O O LYS F 163 . 58.320 198.530 72.293 1.00 20.39 . 1 12559 163 . ATOM C CB LYS F 163 . 56.165 199.546 70.141 1.00 16.17 . 1 12560 163 . ATOM C CG LYS F 163 . 54.742 200.061 70.249 1.00 19.11 . 1 12561 163 . ATOM C CD LYS F 163 . 54.597 201.489 69.735 1.00 15.35 . 1 12562 163 . ATOM C CE LYS F 163 . 53.155 201.974 69.848 1.00 15.87 . 1 12563 163 . ATOM N NZ LYS F 163 . 52.968 203.346 69.294 1.00 22.16 . 1 12564 164 . ATOM N N ILE F 164 . 59.438 199.476 70.599 1.00 23.01 . 1 12565 164 . ATOM C CA ILE F 164 . 60.622 198.623 70.739 1.00 18.12 . 1 12566 164 . ATOM C C ILE F 164 . 61.876 199.432 70.471 1.00 22.20 . 1 12567 164 . ATOM O O ILE F 164 . 61.794 200.543 69.925 1.00 28.10 . 1 12568 164 . ATOM C CB ILE F 164 . 60.588 197.499 69.681 1.00 14.57 . 1 12569 164 . ATOM C CG1 ILE F 164 . 60.291 198.126 68.302 1.00 15.15 . 1 12570 164 . ATOM C CG2 ILE F 164 . 59.562 196.452 70.055 1.00 15.64 . 1 12571 164 . ATOM C CD1 ILE F 164 . 59.949 197.182 67.194 1.00 11.99 . 1 12572 165 . ATOM N N LYS F 165 . 63.030 198.847 70.805 1.00 19.23 . 1 12573 165 . ATOM C CA LYS F 165 . 64.341 199.473 70.591 1.00 18.23 . 1 12574 165 . ATOM C C LYS F 165 . 65.070 198.689 69.499 1.00 20.31 . 1 12575 165 . ATOM O O LYS F 165 . 65.010 197.456 69.467 1.00 29.11 . 1 12576 165 . ATOM C CB LYS F 165 . 65.140 199.521 71.900 1.00 24.36 . 1 12577 165 . ATOM C CG LYS F 165 . 64.472 200.418 72.960 1.00 33.58 . 1 12578 165 . ATOM C CD LYS F 165 . 65.331 200.624 74.195 1.00 39.59 . 1 12579 165 . ATOM C CE LYS F 165 . 65.529 199.321 74.959 1.00 49.06 . 1 12580 165 . ATOM N NZ LYS F 165 . 66.524 199.424 76.083 1.00 55.12 . 1 12581 166 . ATOM N N PRO F 166 . 65.791 199.391 68.603 1.00 17.29 . 1 12582 166 . ATOM C CA PRO F 166 . 66.531 198.793 67.484 1.00 16.24 . 1 12583 166 . ATOM C C PRO F 166 . 67.372 197.595 67.846 1.00 17.47 . 1 12584 166 . ATOM O O PRO F 166 . 67.463 196.636 67.085 1.00 21.53 . 1 12585 166 . ATOM C CB PRO F 166 . 67.431 199.937 67.004 1.00 15.19 . 1 12586 166 . ATOM C CG PRO F 166 . 66.715 201.149 67.409 1.00 18.73 . 1 12587 166 . ATOM C CD PRO F 166 . 66.149 200.808 68.758 1.00 14.53 . 1 12588 167 . ATOM N N GLU F 167 . 67.988 197.676 69.021 1.00 18.57 . 1 12589 167 . ATOM C CA GLU F 167 . 68.892 196.646 69.518 1.00 18.36 . 1 12590 167 . ATOM C C GLU F 167 . 68.177 195.381 69.906 1.00 17.55 . 1 12591 167 . ATOM O O GLU F 167 . 68.813 194.366 70.187 1.00 13.91 . 1 12592 167 . ATOM C CB GLU F 167 . 69.707 197.172 70.707 1.00 17.46 . 1 12593 167 . ATOM C CG GLU F 167 . 68.874 197.526 71.926 1.00 17.89 . 1 12594 167 . ATOM C CD GLU F 167 . 68.575 199.006 72.046 1.00 20.16 . 1 12595 167 . ATOM O OE1 GLU F 167 . 68.477 199.704 71.015 1.00 25.51 . 1 12596 167 . ATOM O OE2 GLU F 167 . 68.434 199.470 73.196 1.00 19.64 . 1 12597 168 . ATOM N N HIS F 168 . 66.852 195.463 69.947 1.00 20.17 . 1 12598 168 . ATOM C CA HIS F 168 . 66.031 194.319 70.300 1.00 20.26 . 1 12599 168 . ATOM C C HIS F 168 . 65.307 193.773 69.094 1.00 17.90 . 1 12600 168 . ATOM O O HIS F 168 . 64.350 193.034 69.236 1.00 15.93 . 1 12601 168 . ATOM C CB HIS F 168 . 65.051 194.692 71.407 1.00 19.50 . 1 12602 168 . ATOM C CG HIS F 168 . 65.729 195.125 72.665 1.00 21.22 . 1 12603 168 . ATOM N ND1 HIS F 168 . 65.107 195.888 73.626 1.00 20.97 . 1 12604 168 . ATOM C CD2 HIS F 168 . 67.005 194.957 73.087 1.00 21.23 . 1 12605 168 . ATOM C CE1 HIS F 168 . 65.970 196.182 74.580 1.00 20.01 . 1 12606 168 . ATOM N NE2 HIS F 168 . 67.130 195.629 74.275 1.00 24.80 . 1 12607 169 . ATOM N N VAL F 169 . 65.813 194.107 67.910 1.00 18.97 . 1 12608 169 . ATOM C CA VAL F 169 . 65.233 193.653 66.657 1.00 18.71 . 1 12609 169 . ATOM C C VAL F 169 . 66.213 192.829 65.817 1.00 19.75 . 1 12610 169 . ATOM O O VAL F 169 . 67.408 193.147 65.730 1.00 20.99 . 1 12611 169 . ATOM C CB VAL F 169 . 64.733 194.846 65.810 1.00 19.26 . 1 12612 169 . ATOM C CG1 VAL F 169 . 64.198 194.353 64.485 1.00 12.09 . 1 12613 169 . ATOM C CG2 VAL F 169 . 63.649 195.613 66.557 1.00 20.88 . 1 12614 170 . ATOM N N VAL F 170 . 65.701 191.743 65.235 1.00 20.89 . 1 12615 170 . ATOM C CA VAL F 170 . 66.484 190.858 64.369 1.00 18.81 . 1 12616 170 . ATOM C C VAL F 170 . 65.641 190.614 63.103 1.00 15.45 . 1 12617 170 . ATOM O O VAL F 170 . 64.459 190.266 63.181 1.00 7.15 . 1 12618 170 . ATOM C CB VAL F 170 . 66.846 189.493 65.060 1.00 17.69 . 1 12619 170 . ATOM C CG1 VAL F 170 . 67.707 188.657 64.157 1.00 9.07 . 1 12620 170 . ATOM C CG2 VAL F 170 . 67.589 189.725 66.357 1.00 17.52 . 1 12621 171 . ATOM N N LEU F 171 . 66.227 190.930 61.952 1.00 13.50 . 1 12622 171 . ATOM C CA LEU F 171 . 65.583 190.741 60.657 1.00 16.12 . 1 12623 171 . ATOM C C LEU F 171 . 66.159 189.455 60.089 1.00 15.93 . 1 12624 171 . ATOM O O LEU F 171 . 67.351 189.203 60.215 1.00 19.03 . 1 12625 171 . ATOM C CB LEU F 171 . 65.914 191.907 59.710 1.00 17.22 . 1 12626 171 . ATOM C CG LEU F 171 . 65.151 193.229 59.840 1.00 12.65 . 1 12627 171 . ATOM C CD1 LEU F 171 . 65.856 194.391 59.158 1.00 14.82 . 1 12628 171 . ATOM C CD2 LEU F 171 . 63.813 193.031 59.243 1.00 7.78 . 1 12629 172 . ATOM N N ILE F 172 . 65.314 188.642 59.470 1.00 16.25 . 1 12630 172 . ATOM C CA ILE F 172 . 65.749 187.379 58.881 1.00 15.81 . 1 12631 172 . ATOM C C ILE F 172 . 65.091 187.133 57.515 1.00 21.95 . 1 12632 172 . ATOM O O ILE F 172 . 63.856 187.234 57.372 1.00 21.37 . 1 12633 172 . ATOM C CB ILE F 172 . 65.413 186.160 59.793 1.00 16.74 . 1 12634 172 . ATOM C CG1 ILE F 172 . 66.109 186.271 61.148 1.00 11.86 . 1 12635 172 . ATOM C CG2 ILE F 172 . 65.851 184.864 59.123 1.00 11.22 . 1 12636 172 . ATOM C CD1 ILE F 172 . 65.743 185.142 62.094 1.00 11.22 . 1 12637 173 . ATOM N N GLY F 173 . 65.935 186.763 56.540 1.00 21.59 . 1 12638 173 . ATOM C CA GLY F 173 . 65.502 186.464 55.179 1.00 14.18 . 1 12639 173 . ATOM C C GLY F 173 . 65.342 187.648 54.251 1.00 13.91 . 1 12640 173 . ATOM O O GLY F 173 . 64.694 187.529 53.206 1.00 13.03 . 1 12641 174 . ATOM N N VAL F 174 . 65.938 188.780 54.629 1.00 13.52 . 1 12642 174 . ATOM C CA VAL F 174 . 65.852 190.021 53.869 1.00 15.23 . 1 12643 174 . ATOM C C VAL F 174 . 66.614 189.926 52.563 1.00 19.29 . 1 12644 174 . ATOM O O VAL F 174 . 67.743 189.438 52.512 1.00 18.41 . 1 12645 174 . ATOM C CB VAL F 174 . 66.356 191.239 54.695 1.00 14.46 . 1 12646 174 . ATOM C CG1 VAL F 174 . 66.246 192.513 53.871 1.00 13.17 . 1 12647 174 . ATOM C CG2 VAL F 174 . 65.560 191.379 55.985 1.00 7.64 . 1 12648 175 . ATOM N N ARG F 175 . 65.974 190.393 51.499 1.00 19.77 . 1 12649 175 . ATOM C CA ARG F 175 . 66.581 190.347 50.185 1.00 18.06 . 1 12650 175 . ATOM C C ARG F 175 . 66.109 191.488 49.278 1.00 17.79 . 1 12651 175 . ATOM O O ARG F 175 . 66.408 191.507 48.084 1.00 20.14 . 1 12652 175 . ATOM C CB ARG F 175 . 66.314 188.979 49.555 1.00 15.35 . 1 12653 175 . ATOM C CG ARG F 175 . 64.914 188.798 49.012 1.00 16.20 . 1 12654 175 . ATOM C CD ARG F 175 . 64.599 187.346 48.670 1.00 11.70 . 1 12655 175 . ATOM N NE ARG F 175 . 64.024 186.706 49.836 1.00 19.72 . 1 12656 175 . ATOM C CZ ARG F 175 . 62.795 186.220 49.898 1.00 19.97 . 1 12657 175 . ATOM N NH1 ARG F 175 . 61.998 186.264 48.854 1.00 20.45 . 1 12658 175 . ATOM N NH2 ARG F 175 . 62.333 185.772 51.042 1.00 18.02 . 1 12659 176 . ATOM N N SER F 176 . 65.392 192.448 49.853 1.00 13.12 . 1 12660 176 . ATOM C CA SER F 176 . 64.906 193.589 49.096 1.00 15.54 . 1 12661 176 . ATOM C C SER F 176 . 64.737 194.808 49.995 1.00 17.60 . 1 12662 176 . ATOM O O SER F 176 . 63.696 194.999 50.616 1.00 19.45 . 1 12663 176 . ATOM C CB SER F 176 . 63.581 193.261 48.415 1.00 15.73 . 1 12664 176 . ATOM O OG SER F 176 . 63.127 194.377 47.671 1.00 9.53 . 1 12665 177 . ATOM N N LEU F 177 . 65.759 195.652 50.015 1.00 19.27 . 1 12666 177 . ATOM C CA LEU F 177 . 65.763 196.844 50.840 1.00 18.28 . 1 12667 177 . ATOM C C LEU F 177 . 65.946 198.083 50.003 1.00 19.78 . 1 12668 177 . ATOM O O LEU F 177 . 66.811 198.120 49.124 1.00 26.47 . 1 12669 177 . ATOM C CB LEU F 177 . 66.942 196.801 51.807 1.00 18.12 . 1 12670 177 . ATOM C CG LEU F 177 . 66.911 195.862 53.000 1.00 15.16 . 1 12671 177 . ATOM C CD1 LEU F 177 . 68.263 195.883 53.669 1.00 16.56 . 1 12672 177 . ATOM C CD2 LEU F 177 . 65.816 196.314 53.960 1.00 15.85 . 1 12673 178 . ATOM N N ASP F 178 . 65.145 199.104 50.274 1.00 14.86 . 1 12674 178 . ATOM C CA ASP F 178 . 65.302 200.364 49.568 1.00 17.44 . 1 12675 178 . ATOM C C ASP F 178 . 66.555 201.043 50.182 1.00 24.04 . 1 12676 178 . ATOM O O ASP F 178 . 66.969 200.712 51.309 1.00 20.24 . 1 12677 178 . ATOM C CB ASP F 178 . 64.056 201.237 49.736 1.00 15.62 . 1 12678 178 . ATOM C CG ASP F 178 . 62.834 200.652 49.050 1.00 16.99 . 1 12679 178 . ATOM O OD1 ASP F 178 . 62.896 200.402 47.838 1.00 21.80 . 1 12680 178 . ATOM O OD2 ASP F 178 . 61.792 200.462 49.706 1.00 21.78 . 1 12681 179 . ATOM N N GLU F 179 . 67.200 201.923 49.418 1.00 24.34 . 1 12682 179 . ATOM C CA GLU F 179 . 68.392 202.613 49.895 1.00 21.39 . 1 12683 179 . ATOM C C GLU F 179 . 68.196 203.298 51.237 1.00 23.59 . 1 12684 179 . ATOM O O GLU F 179 . 69.052 203.214 52.113 1.00 22.36 . 1 12685 179 . ATOM C CB GLU F 179 . 68.841 203.631 48.869 1.00 31.32 . 1 12686 179 . ATOM C CG GLU F 179 . 69.561 203.005 47.697 1.00 38.95 . 1 12687 179 . ATOM C CD GLU F 179 . 70.768 202.206 48.143 1.00 43.37 . 1 12688 179 . ATOM O OE1 GLU F 179 . 71.529 202.696 49.019 1.00 47.29 . 1 12689 179 . ATOM O OE2 GLU F 179 . 70.945 201.079 47.628 1.00 48.05 . 1 12690 180 . ATOM N N GLY F 180 . 67.058 203.970 51.402 1.00 27.43 . 1 12691 180 . ATOM C CA GLY F 180 . 66.769 204.642 52.656 1.00 23.25 . 1 12692 180 . ATOM C C GLY F 180 . 66.771 203.639 53.792 1.00 25.95 . 1 12693 180 . ATOM O O GLY F 180 . 67.316 203.897 54.863 1.00 32.69 . 1 12694 181 . ATOM N N GLU F 181 . 66.199 202.467 53.533 1.00 23.07 . 1 12695 181 . ATOM C CA GLU F 181 . 66.127 201.418 54.530 1.00 17.60 . 1 12696 181 . ATOM C C GLU F 181 . 67.494 200.841 54.859 1.00 13.97 . 1 12697 181 . ATOM O O GLU F 181 . 67.763 200.509 56.012 1.00 9.55 . 1 12698 181 . ATOM C CB GLU F 181 . 65.217 200.298 54.058 1.00 21.40 . 1 12699 181 . ATOM C CG GLU F 181 . 63.797 200.704 53.761 1.00 25.86 . 1 12700 181 . ATOM C CD GLU F 181 . 62.935 199.505 53.410 1.00 27.98 . 1 12701 181 . ATOM O OE1 GLU F 181 . 62.954 199.086 52.227 1.00 24.94 . 1 12702 181 . ATOM O OE2 GLU F 181 . 62.259 198.973 54.327 1.00 26.41 . 1 12703 182 . ATOM N N LYS F 182 . 68.337 200.666 53.846 1.00 12.96 . 1 12704 182 . ATOM C CA LYS F 182 . 69.677 200.122 54.074 1.00 17.49 . 1 12705 182 . ATOM C C LYS F 182 . 70.423 201.040 55.019 1.00 22.56 . 1 12706 182 . ATOM O O LYS F 182 . 71.118 200.582 55.934 1.00 24.87 . 1 12707 182 . ATOM C CB LYS F 182 . 70.451 200.010 52.766 1.00 16.09 . 1 12708 182 . ATOM C CG LYS F 182 . 69.984 198.876 51.873 1.00 17.20 . 1 12709 182 . ATOM C CD LYS F 182 . 70.762 198.882 50.589 1.00 15.01 . 1 12710 182 . ATOM C CE LYS F 182 . 70.415 197.703 49.723 1.00 22.60 . 1 12711 182 . ATOM N NZ LYS F 182 . 71.274 197.691 48.496 1.00 22.44 . 1 12712 183 . ATOM N N LYS F 183 . 70.235 202.340 54.800 1.00 19.98 . 1 12713 183 . ATOM C CA LYS F 183 . 70.849 203.375 55.607 1.00 22.60 . 1 12714 183 . ATOM C C LYS F 183 . 70.272 203.329 57.030 1.00 20.95 . 1 12715 183 . ATOM O O LYS F 183 . 71.021 203.331 58.001 1.00 23.58 . 1 12716 183 . ATOM C CB LYS F 183 . 70.590 204.729 54.937 1.00 29.58 . 1 12717 183 . ATOM C CG LYS F 183 . 71.081 205.939 55.694 1.00 32.64 . 1 12718 183 . ATOM C CD LYS F 183 . 70.646 207.213 54.988 1.00 34.19 . 1 12719 183 . ATOM C CE LYS F 183 . 71.082 208.452 55.747 1.00 36.46 . 1 12720 183 . ATOM N NZ LYS F 183 . 72.549 208.674 55.778 1.00 42.51 . 1 12721 184 . ATOM N N PHE F 184 . 68.947 203.225 57.135 1.00 14.79 . 1 12722 184 . ATOM C CA PHE F 184 . 68.256 203.172 58.427 1.00 16.05 . 1 12723 184 . ATOM C C PHE F 184 . 68.751 202.000 59.271 1.00 21.59 . 1 12724 184 . ATOM O O PHE F 184 . 69.057 202.163 60.442 1.00 21.22 . 1 12725 184 . ATOM C CB PHE F 184 . 66.735 203.062 58.212 1.00 12.88 . 1 12726 184 . ATOM C CG PHE F 184 . 65.913 203.005 59.499 1.00 12.14 . 1 12727 184 . ATOM C CD1 PHE F 184 . 65.814 201.824 60.250 1.00 13.79 . 1 12728 184 . ATOM C CD2 PHE F 184 . 65.171 204.103 59.911 1.00 2.42 . 1 12729 184 . ATOM C CE1 PHE F 184 . 64.971 201.754 61.389 1.00 11.98 . 1 12730 184 . ATOM C CE2 PHE F 184 . 64.336 204.039 61.032 1.00 4.10 . 1 12731 184 . ATOM C CZ PHE F 184 . 64.233 202.866 61.770 1.00 9.15 . 1 12732 185 . ATOM N N ILE F 185 . 68.777 200.814 58.673 1.00 27.56 . 1 12733 185 . ATOM C CA ILE F 185 . 69.236 199.601 59.344 1.00 25.94 . 1 12734 185 . ATOM C C ILE F 185 . 70.681 199.773 59.821 1.00 23.60 . 1 12735 185 . ATOM O O ILE F 185 . 70.979 199.547 60.988 1.00 19.65 . 1 12736 185 . ATOM C CB ILE F 185 . 69.101 198.384 58.395 1.00 23.97 . 1 12737 185 . ATOM C CG1 ILE F 185 . 67.614 198.058 58.189 1.00 23.69 . 1 12738 185 . ATOM C CG2 ILE F 185 . 69.859 197.196 58.939 1.00 18.62 . 1 12739 185 . ATOM C CD1 ILE F 185 . 67.331 197.066 57.095 1.00 16.71 . 1 12740 186 . ATOM N N ARG F 186 . 71.539 200.236 58.914 1.00 22.86 . 1 12741 186 . ATOM C CA ARG F 186 . 72.955 200.487 59.175 1.00 26.79 . 1 12742 186 . ATOM C C ARG F 186 . 73.135 201.421 60.378 1.00 29.19 . 1 12743 186 . ATOM O O ARG F 186 . 73.834 201.091 61.334 1.00 31.32 . 1 12744 186 . ATOM C CB ARG F 186 . 73.561 201.184 57.964 1.00 30.28 . 1 12745 186 . ATOM C CG ARG F 186 . 74.607 200.442 57.173 1.00 35.60 . 1 12746 186 . ATOM C CD ARG F 186 . 75.039 201.331 56.016 1.00 45.56 . 1 12747 186 . ATOM N NE ARG F 186 . 75.332 202.675 56.524 1.00 59.68 . 1 12748 186 . ATOM C CZ ARG F 186 . 75.056 203.818 55.895 1.00 64.06 . 1 12749 186 . ATOM N NH1 ARG F 186 . 74.483 203.808 54.694 1.00 61.23 . 1 12750 186 . ATOM N NH2 ARG F 186 . 75.287 204.978 56.512 1.00 66.38 . 1 12751 187 . ATOM N N GLU F 187 . 72.477 202.576 60.321 1.00 24.66 . 1 12752 187 . ATOM C CA GLU F 187 . 72.561 203.582 61.363 1.00 19.81 . 1 12753 187 . ATOM C C GLU F 187 . 71.874 203.280 62.701 1.00 17.78 . 1 12754 187 . ATOM O O GLU F 187 . 72.433 203.585 63.748 1.00 18.85 . 1 12755 187 . ATOM C CB GLU F 187 . 72.120 204.920 60.797 1.00 24.57 . 1 12756 187 . ATOM C CG GLU F 187 . 72.933 205.337 59.577 1.00 31.92 . 1 12757 187 . ATOM C CD GLU F 187 . 72.488 206.673 58.993 1.00 40.92 . 1 12758 187 . ATOM O OE1 GLU F 187 . 71.378 207.166 59.345 1.00 43.35 . 1 12759 187 . ATOM O OE2 GLU F 187 . 73.263 207.226 58.174 1.00 44.74 . 1 12760 188 . ATOM N N LYS F 188 . 70.677 202.697 62.693 1.00 19.15 . 1 12761 188 . ATOM C CA LYS F 188 . 70.008 202.362 63.955 1.00 14.89 . 1 12762 188 . ATOM C C LYS F 188 . 70.622 201.076 64.520 1.00 11.57 . 1 12763 188 . ATOM O O LYS F 188 . 70.211 200.580 65.577 1.00 11.98 . 1 12764 188 . ATOM C CB LYS F 188 . 68.511 202.145 63.756 1.00 19.75 . 1 12765 188 . ATOM C CG LYS F 188 . 67.847 203.170 62.887 1.00 21.09 . 1 12766 188 . ATOM C CD LYS F 188 . 67.925 204.551 63.471 1.00 24.30 . 1 12767 188 . ATOM C CE LYS F 188 . 67.231 205.551 62.557 1.00 23.22 . 1 12768 188 . ATOM N NZ LYS F 188 . 67.353 206.933 63.067 1.00 24.29 . 1 12769 189 . ATOM N N GLY F 189 . 71.552 200.498 63.766 1.00 13.72 . 1 12770 189 . ATOM C CA GLY F 189 . 72.235 199.287 64.197 1.00 15.19 . 1 12771 189 . ATOM C C GLY F 189 . 71.363 198.062 64.433 1.00 18.86 . 1 12772 189 . ATOM O O GLY F 189 . 71.576 197.317 65.391 1.00 20.70 . 1 12773 190 . ATOM N N ILE F 190 . 70.389 197.847 63.553 1.00 19.59 . 1 12774 190 . ATOM C CA ILE F 190 . 69.475 196.712 63.653 1.00 16.09 . 1 12775 190 . ATOM C C ILE F 190 . 70.147 195.437 63.158 1.00 17.13 . 1 12776 190 . ATOM O O ILE F 190 . 70.817 195.432 62.116 1.00 18.91 . 1 12777 190 . ATOM C CB ILE F 190 . 68.219 196.984 62.839 1.00 18.95 . 1 12778 190 . ATOM C CG1 ILE F 190 . 67.516 198.227 63.398 1.00 21.65 . 1 12779 190 . ATOM C CG2 ILE F 190 . 67.320 195.766 62.846 1.00 21.68 . 1 12780 190 . ATOM C CD1 ILE F 190 . 66.434 198.782 62.502 1.00 20.03 . 1 12781 191 . ATOM N N LYS F 191 . 70.018 194.372 63.940 1.00 12.88 . 1 12782 191 . ATOM C CA LYS F 191 . 70.622 193.102 63.583 1.00 14.26 . 1 12783 191 . ATOM C C LYS F 191 . 69.859 192.546 62.364 1.00 22.11 . 1 12784 191 . ATOM O O LYS F 191 . 68.618 192.570 62.332 1.00 25.78 . 1 12785 191 . ATOM C CB LYS F 191 . 70.558 192.145 64.774 1.00 19.86 . 1 12786 191 . ATOM C CG LYS F 191 . 71.484 190.925 64.662 1.00 18.61 . 1 12787 191 . ATOM C CD LYS F 191 . 71.431 190.131 65.948 1.00 28.98 . 1 12788 191 . ATOM C CE LYS F 191 . 72.367 188.962 65.915 1.00 35.20 . 1 12789 191 . ATOM N NZ LYS F 191 . 73.760 189.454 65.811 1.00 43.21 . 1 12790 192 . ATOM N N ILE F 192 . 70.594 192.028 61.377 1.00 19.72 . 1 12791 192 . ATOM C CA ILE F 192 . 69.971 191.540 60.156 1.00 15.71 . 1 12792 192 . ATOM C C ILE F 192 . 70.704 190.414 59.437 1.00 18.32 . 1 12793 192 . ATOM O O ILE F 192 . 71.912 190.450 59.231 1.00 17.14 . 1 12794 192 . ATOM C CB ILE F 192 . 69.744 192.719 59.161 1.00 13.34 . 1 12795 192 . ATOM C CG1 ILE F 192 . 69.201 192.231 57.810 1.00 13.38 . 1 12796 192 . ATOM C CG2 ILE F 192 . 71.039 193.493 58.973 1.00 11.85 . 1 12797 192 . ATOM C CD1 ILE F 192 . 68.896 193.371 56.804 1.00 9.02 . 1 12798 193 . ATOM N N TYR F 193 . 69.932 189.405 59.062 1.00 18.01 . 1 12799 193 . ATOM C CA TYR F 193 . 70.439 188.278 58.332 1.00 8.30 . 1 12800 193 . ATOM C C TYR F 193 . 69.733 188.278 56.993 1.00 11.03 . 1 12801 193 . ATOM O O TYR F 193 . 68.561 187.925 56.901 1.00 11.54 . 1 12802 193 . ATOM C CB TYR F 193 . 70.121 186.987 59.062 1.00 7.75 . 1 12803 193 . ATOM C CG TYR F 193 . 70.828 186.867 60.365 1.00 8.93 . 1 12804 193 . ATOM C CD1 TYR F 193 . 72.103 186.317 60.432 1.00 4.01 . 1 12805 193 . ATOM C CD2 TYR F 193 . 70.242 187.327 61.540 1.00 10.59 . 1 12806 193 . ATOM C CE1 TYR F 193 . 72.784 186.231 61.634 1.00 4.59 . 1 12807 193 . ATOM C CE2 TYR F 193 . 70.920 187.238 62.757 1.00 11.70 . 1 12808 193 . ATOM C CZ TYR F 193 . 72.188 186.689 62.792 1.00 6.38 . 1 12809 193 . ATOM O OH TYR F 193 . 72.841 186.574 63.993 1.00 3.94 . 1 12810 194 . ATOM N N THR F 194 . 70.412 188.783 55.975 1.00 10.75 . 1 12811 194 . ATOM C CA THR F 194 . 69.854 188.773 54.635 1.00 11.79 . 1 12812 194 . ATOM C C THR F 194 . 70.042 187.346 54.100 1.00 16.38 . 1 12813 194 . ATOM O O THR F 194 . 70.588 186.471 54.784 1.00 16.17 . 1 12814 194 . ATOM C CB THR F 194 . 70.560 189.793 53.700 1.00 11.25 . 1 12815 194 . ATOM O OG1 THR F 194 . 71.884 189.345 53.392 1.00 13.23 . 1 12816 194 . ATOM C CG2 THR F 194 . 70.646 191.172 54.361 1.00 1.19 . 1 12817 195 . ATOM N N MET F 195 . 69.588 187.097 52.882 1.00 19.32 . 1 12818 195 . ATOM C CA MET F 195 . 69.722 185.758 52.322 1.00 15.48 . 1 12819 195 . ATOM C C MET F 195 . 71.176 185.334 52.191 1.00 18.97 . 1 12820 195 . ATOM O O MET F 195 . 71.468 184.141 52.137 1.00 23.22 . 1 12821 195 . ATOM C CB MET F 195 . 69.000 185.659 50.983 1.00 10.66 . 1 12822 195 . ATOM C CG MET F 195 . 67.491 185.787 51.117 1.00 9.97 . 1 12823 195 . ATOM S SD MET F 195 . 66.788 184.518 52.210 1.00 6.78 . 1 12824 195 . ATOM C CE MET F 195 . 67.394 182.946 51.419 1.00 10.50 . 1 12825 196 . ATOM N N HIS F 196 . 72.090 186.306 52.148 1.00 18.30 . 1 12826 196 . ATOM C CA HIS F 196 . 73.515 185.994 52.049 1.00 18.98 . 1 12827 196 . ATOM C C HIS F 196 . 73.990 185.299 53.322 1.00 20.75 . 1 12828 196 . ATOM O O HIS F 196 . 74.760 184.336 53.268 1.00 14.35 . 1 12829 196 . ATOM C CB HIS F 196 . 74.344 187.251 51.842 1.00 12.33 . 1 12830 196 . ATOM C CG HIS F 196 . 75.816 187.013 51.944 1.00 7.66 . 1 12831 196 . ATOM N ND1 HIS F 196 . 76.535 186.357 50.964 1.00 11.56 . 1 12832 196 . ATOM C CD2 HIS F 196 . 76.703 187.316 52.918 1.00 8.33 . 1 12833 196 . ATOM C CE1 HIS F 196 . 77.801 186.267 51.328 1.00 8.06 . 1 12834 196 . ATOM N NE2 HIS F 196 . 77.929 186.840 52.510 1.00 16.43 . 1 12835 197 . ATOM N N GLU F 197 . 73.562 185.825 54.468 1.00 18.14 . 1 12836 197 . ATOM C CA GLU F 197 . 73.936 185.235 55.733 1.00 16.52 . 1 12837 197 . ATOM C C GLU F 197 . 73.247 183.895 55.911 1.00 18.33 . 1 12838 197 . ATOM O O GLU F 197 . 73.819 182.986 56.499 1.00 19.90 . 1 12839 197 . ATOM C CB GLU F 197 . 73.603 186.150 56.903 1.00 11.49 . 1 12840 197 . ATOM C CG GLU F 197 . 74.557 187.310 57.090 1.00 17.26 . 1 12841 197 . ATOM C CD GLU F 197 . 74.322 188.443 56.096 1.00 23.03 . 1 12842 197 . ATOM O OE1 GLU F 197 . 73.170 188.600 55.651 1.00 20.86 . 1 12843 197 . ATOM O OE2 GLU F 197 . 75.276 189.191 55.764 1.00 28.45 . 1 12844 198 . ATOM N N VAL F 198 . 72.016 183.766 55.421 1.00 15.60 . 1 12845 198 . ATOM C CA VAL F 198 . 71.321 182.486 55.547 1.00 14.60 . 1 12846 198 . ATOM C C VAL F 198 . 72.012 181.451 54.653 1.00 15.05 . 1 12847 198 . ATOM O O VAL F 198 . 72.227 180.311 55.060 1.00 16.20 . 1 12848 198 . ATOM C CB VAL F 198 . 69.827 182.586 55.196 1.00 12.39 . 1 12849 198 . ATOM C CG1 VAL F 198 . 69.171 181.260 55.438 1.00 11.39 . 1 12850 198 . ATOM C CG2 VAL F 198 . 69.147 183.664 56.052 1.00 12.26 . 1 12851 199 . ATOM N N ASP F 199 . 72.409 181.865 53.455 1.00 11.77 . 1 12852 199 . ATOM C CA ASP F 199 . 73.099 180.959 52.548 1.00 13.15 . 1 12853 199 . ATOM C C ASP F 199 . 74.470 180.621 53.084 1.00 15.71 . 1 12854 199 . ATOM O O ASP F 199 . 74.875 179.475 53.035 1.00 22.82 . 1 12855 199 . ATOM C CB ASP F 199 . 73.252 181.568 51.150 1.00 12.11 . 1 12856 199 . ATOM C CG ASP F 199 . 72.046 181.337 50.289 1.00 12.86 . 1 12857 199 . ATOM O OD1 ASP F 199 . 71.344 180.363 50.559 1.00 9.08 . 1 12858 199 . ATOM O OD2 ASP F 199 . 71.782 182.115 49.356 1.00 8.08 . 1 12859 200 . ATOM N N ARG F 200 . 75.140 181.611 53.665 1.00 14.73 . 1 12860 200 . ATOM C CA ARG F 200 . 76.490 181.448 54.178 1.00 13.44 . 1 12861 200 . ATOM C C ARG F 200 . 76.601 180.695 55.505 1.00 11.77 . 1 12862 200 . ATOM O O ARG F 200 . 77.440 179.798 55.659 1.00 14.77 . 1 12863 200 . ATOM C CB ARG F 200 . 77.149 182.822 54.301 1.00 11.26 . 1 12864 200 . ATOM C CG ARG F 200 . 78.662 182.783 54.419 1.00 13.79 . 1 12865 200 . ATOM C CD ARG F 200 . 79.227 184.177 54.502 1.00 11.90 . 1 12866 200 . ATOM N NE ARG F 200 . 80.658 184.164 54.242 1.00 24.41 . 1 12867 200 . ATOM C CZ ARG F 200 . 81.321 185.136 53.616 1.00 29.18 . 1 12868 200 . ATOM N NH1 ARG F 200 . 80.686 186.227 53.176 1.00 28.57 . 1 12869 200 . ATOM N NH2 ARG F 200 . 82.627 185.006 53.420 1.00 31.28 . 1 12870 201 . ATOM N N LEU F 201 . 75.751 181.058 56.452 1.00 10.27 . 1 12871 201 . ATOM C CA LEU F 201 . 75.766 180.452 57.772 1.00 9.27 . 1 12872 201 . ATOM C C LEU F 201 . 74.829 179.272 57.928 1.00 11.17 . 1 12873 201 . ATOM O O LEU F 201 . 75.080 178.376 58.733 1.00 16.06 . 1 12874 201 . ATOM C CB LEU F 201 . 75.395 181.488 58.833 1.00 7.79 . 1 12875 201 . ATOM C CG LEU F 201 . 76.205 182.775 58.875 1.00 9.39 . 1 12876 201 . ATOM C CD1 LEU F 201 . 75.683 183.725 59.936 1.00 9.93 . 1 12877 201 . ATOM C CD2 LEU F 201 . 77.625 182.393 59.155 1.00 6.70 . 1 12878 202 . ATOM N N GLY F 202 . 73.744 179.266 57.166 1.00 8.86 . 1 12879 202 . ATOM C CA GLY F 202 . 72.774 178.197 57.311 1.00 8.07 . 1 12880 202 . ATOM C C GLY F 202 . 71.719 178.641 58.324 1.00 12.84 . 1 12881 202 . ATOM O O GLY F 202 . 72.053 179.341 59.297 1.00 13.73 . 1 12882 203 . ATOM N N MET F 203 . 70.460 178.232 58.116 1.00 13.92 . 1 12883 203 . ATOM C CA MET F 203 . 69.355 178.642 58.985 1.00 12.88 . 1 12884 203 . ATOM C C MET F 203 . 69.529 178.305 60.457 1.00 9.98 . 1 12885 203 . ATOM O O MET F 203 . 69.125 179.080 61.330 1.00 10.60 . 1 12886 203 . ATOM C CB MET F 203 . 68.020 178.116 58.452 1.00 14.99 . 1 12887 203 . ATOM C CG MET F 203 . 66.805 178.629 59.205 1.00 21.69 . 1 12888 203 . ATOM S SD MET F 203 . 66.696 180.420 59.173 1.00 28.00 . 1 12889 203 . ATOM C CE MET F 203 . 65.609 180.649 57.810 1.00 30.67 . 1 12890 204 . ATOM N N THR F 204 . 70.170 177.172 60.723 1.00 15.55 . 1 12891 204 . ATOM C CA THR F 204 . 70.419 176.708 62.085 1.00 14.03 . 1 12892 204 . ATOM C C THR F 204 . 71.229 177.707 62.856 1.00 16.13 . 1 12893 204 . ATOM O O THR F 204 . 70.825 178.093 63.945 1.00 29.27 . 1 12894 204 . ATOM C CB THR F 204 . 71.147 175.372 62.103 1.00 14.59 . 1 12895 204 . ATOM O OG1 THR F 204 . 70.379 174.412 61.356 1.00 25.43 . 1 12896 204 . ATOM C CG2 THR F 204 . 71.304 174.880 63.517 1.00 12.20 . 1 12897 205 . ATOM N N ARG F 205 . 72.340 178.167 62.289 1.00 13.37 . 1 12898 205 . ATOM C CA ARG F 205 . 73.163 179.135 63.001 1.00 15.54 . 1 12899 205 . ATOM C C ARG F 205 . 72.534 180.510 63.090 1.00 19.04 . 1 12900 205 . ATOM O O ARG F 205 . 72.728 181.233 64.074 1.00 18.68 . 1 12901 205 . ATOM C CB ARG F 205 . 74.562 179.247 62.429 1.00 8.45 . 1 12902 205 . ATOM C CG ARG F 205 . 75.367 180.315 63.147 1.00 10.21 . 1 12903 205 . ATOM C CD ARG F 205 . 76.649 179.759 63.674 1.00 18.47 . 1 12904 205 . ATOM N NE ARG F 205 . 76.708 179.795 65.128 1.00 27.79 . 1 12905 205 . ATOM C CZ ARG F 205 . 77.459 180.635 65.830 1.00 27.03 . 1 12906 205 . ATOM N NH1 ARG F 205 . 78.234 181.524 65.228 1.00 31.47 . 1 12907 205 . ATOM N NH2 ARG F 205 . 77.383 180.628 67.143 1.00 23.11 . 1 12908 206 . ATOM N N VAL F 206 . 71.799 180.881 62.055 1.00 18.33 . 1 12909 206 . ATOM C CA VAL F 206 . 71.127 182.171 62.051 1.00 22.14 . 1 12910 206 . ATOM C C VAL F 206 . 70.135 182.190 63.197 1.00 20.81 . 1 12911 206 . ATOM O O VAL F 206 . 70.058 183.168 63.932 1.00 16.10 . 1 12912 206 . ATOM C CB VAL F 206 . 70.393 182.409 60.724 1.00 17.14 . 1 12913 206 . ATOM C CG1 VAL F 206 . 69.381 183.513 60.867 1.00 6.77 . 1 12914 206 . ATOM C CG2 VAL F 206 . 71.407 182.735 59.638 1.00 19.38 . 1 12915 207 . ATOM N N MET F 207 . 69.438 181.071 63.380 1.00 18.48 . 1 12916 207 . ATOM C CA MET F 207 . 68.447 180.959 64.430 1.00 17.32 . 1 12917 207 . ATOM C C MET F 207 . 69.091 180.841 65.794 1.00 18.23 . 1 12918 207 . ATOM O O MET F 207 . 68.608 181.427 66.760 1.00 20.76 . 1 12919 207 . ATOM C CB MET F 207 . 67.492 179.797 64.158 1.00 20.16 . 1 12920 207 . ATOM C CG MET F 207 . 66.590 179.983 62.906 1.00 17.83 . 1 12921 207 . ATOM S SD MET F 207 . 65.547 181.484 62.937 1.00 11.95 . 1 12922 207 . ATOM C CE MET F 207 . 64.916 181.412 64.634 1.00 13.86 . 1 12923 208 . ATOM N N GLU F 208 . 70.200 180.115 65.870 1.00 16.50 . 1 12924 208 . ATOM C CA GLU F 208 . 70.928 179.959 67.128 1.00 13.26 . 1 12925 208 . ATOM C C GLU F 208 . 71.383 181.304 67.657 1.00 14.33 . 1 12926 208 . ATOM O O GLU F 208 . 71.162 181.634 68.825 1.00 10.94 . 1 12927 208 . ATOM C CB GLU F 208 . 72.152 179.096 66.918 1.00 12.63 . 1 12928 208 . ATOM C CG GLU F 208 . 71.844 177.632 66.974 1.00 21.08 . 1 12929 208 . ATOM C CD GLU F 208 . 73.064 176.780 66.763 1.00 26.70 . 1 12930 208 . ATOM O OE1 GLU F 208 . 74.143 177.347 66.459 1.00 28.87 . 1 12931 208 . ATOM O OE2 GLU F 208 . 72.932 175.538 66.884 1.00 35.66 . 1 12932 209 . ATOM N N GLU F 209 . 72.022 182.077 66.773 1.00 18.93 . 1 12933 209 . ATOM C CA GLU F 209 . 72.522 183.417 67.103 1.00 16.77 . 1 12934 209 . ATOM C C GLU F 209 . 71.377 184.383 67.420 1.00 15.61 . 1 12935 209 . ATOM O O GLU F 209 . 71.483 185.204 68.316 1.00 22.96 . 1 12936 209 . ATOM C CB GLU F 209 . 73.358 183.995 65.955 1.00 11.48 . 1 12937 209 . ATOM C CG GLU F 209 . 74.653 183.270 65.633 1.00 14.40 . 1 12938 209 . ATOM C CD GLU F 209 . 75.447 183.947 64.499 1.00 18.61 . 1 12939 209 . ATOM O OE1 GLU F 209 . 75.053 185.046 64.049 1.00 21.57 . 1 12940 209 . ATOM O OE2 GLU F 209 . 76.473 183.388 64.049 1.00 15.74 . 1 12941 210 . ATOM N N THR F 210 . 70.289 184.282 66.677 1.00 15.28 . 1 12942 210 . ATOM C CA THR F 210 . 69.142 185.147 66.894 1.00 20.05 . 1 12943 210 . ATOM C C THR F 210 . 68.493 184.927 68.239 1.00 18.74 . 1 12944 210 . ATOM O O THR F 210 . 68.156 185.876 68.938 1.00 20.68 . 1 12945 210 . ATOM C CB THR F 210 . 68.074 184.939 65.807 1.00 18.61 . 1 12946 210 . ATOM O OG1 THR F 210 . 68.510 185.555 64.593 1.00 21.40 . 1 12947 210 . ATOM C CG2 THR F 210 . 66.755 185.549 66.226 1.00 15.51 . 1 12948 211 . ATOM N N ILE F 211 . 68.277 183.661 68.563 1.00 21.14 . 1 12949 211 . ATOM C CA ILE F 211 . 67.636 183.269 69.813 1.00 17.97 . 1 12950 211 . ATOM C C ILE F 211 . 68.491 183.660 70.991 1.00 16.17 . 1 12951 211 . ATOM O O ILE F 211 . 67.985 184.156 71.989 1.00 22.07 . 1 12952 211 . ATOM C CB ILE F 211 . 67.377 181.732 69.846 1.00 11.60 . 1 12953 211 . ATOM C CG1 ILE F 211 . 66.312 181.374 68.795 1.00 7.90 . 1 12954 211 . ATOM C CG2 ILE F 211 . 66.957 181.288 71.251 1.00 6.43 . 1 12955 211 . ATOM C CD1 ILE F 211 . 66.103 179.915 68.592 1.00 1.19 . 1 12956 212 . ATOM N N ALA F 212 . 69.797 183.506 70.830 1.00 12.35 . 1 12957 212 . ATOM C CA ALA F 212 . 70.732 183.804 71.899 1.00 11.58 . 1 12958 212 . ATOM C C ALA F 212 . 70.765 185.292 72.153 1.00 14.90 . 1 12959 212 . ATOM O O ALA F 212 . 70.697 185.743 73.295 1.00 22.35 . 1 12960 212 . ATOM C CB ALA F 212 . 72.114 183.295 71.535 1.00 4.59 . 1 12961 213 . ATOM N N TYR F 213 . 70.853 186.048 71.068 1.00 18.92 . 1 12962 213 . ATOM C CA TYR F 213 . 70.899 187.507 71.093 1.00 15.83 . 1 12963 213 . ATOM C C TYR F 213 . 69.715 188.110 71.851 1.00 22.87 . 1 12964 213 . ATOM O O TYR F 213 . 69.875 188.869 72.814 1.00 30.65 . 1 12965 213 . ATOM C CB TYR F 213 . 70.901 188.019 69.643 1.00 3.68 . 1 12966 213 . ATOM C CG TYR F 213 . 70.973 189.512 69.494 1.00 10.82 . 1 12967 213 . ATOM C CD1 TYR F 213 . 72.179 190.196 69.670 1.00 17.89 . 1 12968 213 . ATOM C CD2 TYR F 213 . 69.836 190.256 69.211 1.00 11.23 . 1 12969 213 . ATOM C CE1 TYR F 213 . 72.242 191.589 69.568 1.00 13.96 . 1 12970 213 . ATOM C CE2 TYR F 213 . 69.888 191.640 69.113 1.00 13.63 . 1 12971 213 . ATOM C CZ TYR F 213 . 71.093 192.304 69.291 1.00 16.61 . 1 12972 213 . ATOM O OH TYR F 213 . 71.157 193.684 69.179 1.00 25.30 . 1 12973 214 . ATOM N N LEU F 214 . 68.522 187.770 71.388 1.00 20.67 . 1 12974 214 . ATOM C CA LEU F 214 . 67.308 188.265 71.977 1.00 22.92 . 1 12975 214 . ATOM C C LEU F 214 . 67.097 187.760 73.391 1.00 27.58 . 1 12976 214 . ATOM O O LEU F 214 . 66.735 188.533 74.269 1.00 28.50 . 1 12977 214 . ATOM C CB LEU F 214 . 66.121 187.877 71.098 1.00 17.83 . 1 12978 214 . ATOM C CG LEU F 214 . 66.037 188.580 69.749 1.00 15.58 . 1 12979 214 . ATOM C CD1 LEU F 214 . 64.779 188.157 69.045 1.00 15.06 . 1 12980 214 . ATOM C CD2 LEU F 214 . 66.043 190.082 69.953 1.00 12.94 . 1 12981 215 . ATOM N N LYS F 215 . 67.338 186.471 73.614 1.00 30.76 . 1 12982 215 . ATOM C CA LYS F 215 . 67.137 185.878 74.935 1.00 34.26 . 1 12983 215 . ATOM C C LYS F 215 . 67.996 186.559 76.006 1.00 35.60 . 1 12984 215 . ATOM O O LYS F 215 . 67.596 186.686 77.168 1.00 30.56 . 1 12985 215 . ATOM C CB LYS F 215 . 67.440 184.375 74.894 1.00 33.64 . 1 12986 215 . ATOM C CG LYS F 215 . 67.163 183.641 76.190 1.00 37.09 . 1 12987 215 . ATOM C CD LYS F 215 . 67.791 182.260 76.197 1.00 43.95 . 1 12988 215 . ATOM C CE LYS F 215 . 66.898 181.208 75.512 1.00 54.62 . 1 12989 215 . ATOM N NZ LYS F 215 . 65.677 180.818 76.311 1.00 58.79 . 1 12990 216 . ATOM N N GLU F 216 . 69.150 187.059 75.590 1.00 37.52 . 1 12991 216 . ATOM C CA GLU F 216 . 70.070 187.699 76.510 1.00 40.99 . 1 12992 216 . ATOM C C GLU F 216 . 69.699 189.139 76.844 1.00 42.39 . 1 12993 216 . ATOM O O GLU F 216 . 70.304 189.745 77.733 1.00 51.18 . 1 12994 216 . ATOM C CB GLU F 216 . 71.474 187.677 75.910 1.00 45.75 . 1 12995 216 . ATOM C CG GLU F 216 . 72.587 188.004 76.889 1.00 58.35 . 1 12996 216 . ATOM C CD GLU F 216 . 73.902 188.357 76.195 1.00 69.09 . 1 12997 216 . ATOM O OE1 GLU F 216 . 74.224 187.755 75.132 1.00 69.05 . 1 12998 216 . ATOM O OE2 GLU F 216 . 74.612 189.249 76.724 1.00 78.09 . 1 12999 217 . ATOM N N ARG F 217 . 68.699 189.695 76.173 1.00 33.28 . 1 13000 217 . ATOM C CA ARG F 217 . 68.390 191.073 76.452 1.00 27.57 . 1 13001 217 . ATOM C C ARG F 217 . 66.947 191.533 76.344 1.00 27.40 . 1 13002 217 . ATOM O O ARG F 217 . 66.671 192.735 76.364 1.00 34.11 . 1 13003 217 . ATOM C CB ARG F 217 . 69.297 191.945 75.600 1.00 23.38 . 1 13004 217 . ATOM C CG ARG F 217 . 69.037 191.862 74.134 1.00 25.43 . 1 13005 217 . ATOM C CD ARG F 217 . 70.271 192.267 73.383 1.00 30.90 . 1 13006 217 . ATOM N NE ARG F 217 . 71.289 191.229 73.494 1.00 38.76 . 1 13007 217 . ATOM C CZ ARG F 217 . 72.533 191.347 73.034 1.00 42.79 . 1 13008 217 . ATOM N NH1 ARG F 217 . 72.920 192.477 72.440 1.00 45.86 . 1 13009 217 . ATOM N NH2 ARG F 217 . 73.371 190.312 73.106 1.00 35.75 . 1 13010 218 . ATOM N N THR F 218 . 66.017 190.594 76.294 1.00 17.95 . 1 13011 218 . ATOM C CA THR F 218 . 64.605 190.949 76.183 1.00 18.19 . 1 13012 218 . ATOM C C THR F 218 . 63.794 190.180 77.218 1.00 15.58 . 1 13013 218 . ATOM O O THR F 218 . 64.301 189.247 77.835 1.00 17.72 . 1 13014 218 . ATOM C CB THR F 218 . 64.051 190.618 74.775 1.00 12.36 . 1 13015 218 . ATOM O OG1 THR F 218 . 64.193 189.216 74.546 1.00 21.39 . 1 13016 218 . ATOM C CG2 THR F 218 . 64.781 191.392 73.694 1.00 3.84 . 1 13017 219 . ATOM N N ASP F 219 . 62.545 190.581 77.431 1.00 11.82 . 1 13018 219 . ATOM C CA ASP F 219 . 61.721 189.881 78.397 1.00 13.74 . 1 13019 219 . ATOM C C ASP F 219 . 60.464 189.292 77.749 1.00 19.84 . 1 13020 219 . ATOM O O ASP F 219 . 59.595 188.702 78.427 1.00 18.50 . 1 13021 219 . ATOM C CB ASP F 219 . 61.409 190.783 79.597 1.00 15.89 . 1 13022 219 . ATOM C CG ASP F 219 . 60.663 192.025 79.227 1.00 19.23 . 1 13023 219 . ATOM O OD1 ASP F 219 . 60.748 192.453 78.066 1.00 20.98 . 1 13024 219 . ATOM O OD2 ASP F 219 . 59.980 192.569 80.116 1.00 23.33 . 1 13025 220 . ATOM N N GLY F 220 . 60.417 189.416 76.419 1.00 22.83 . 1 13026 220 . ATOM C CA GLY F 220 . 59.317 188.914 75.611 1.00 18.48 . 1 13027 220 . ATOM C C GLY F 220 . 59.755 189.075 74.174 1.00 19.78 . 1 13028 220 . ATOM O O GLY F 220 . 60.543 189.964 73.874 1.00 18.75 . 1 13029 221 . ATOM N N VAL F 221 . 59.319 188.185 73.293 1.00 17.27 . 1 13030 221 . ATOM C CA VAL F 221 . 59.692 188.290 71.891 1.00 12.89 . 1 13031 221 . ATOM C C VAL F 221 . 58.484 188.095 71.004 1.00 17.30 . 1 13032 221 . ATOM O O VAL F 221 . 57.749 187.111 71.135 1.00 17.52 . 1 13033 221 . ATOM C CB VAL F 221 . 60.782 187.278 71.484 1.00 12.92 . 1 13034 221 . ATOM C CG1 VAL F 221 . 61.066 187.390 69.977 1.00 10.02 . 1 13035 221 . ATOM C CG2 VAL F 221 . 62.065 187.536 72.275 1.00 8.62 . 1 13036 222 . ATOM N N HIS F 222 . 58.276 189.062 70.115 1.00 19.19 . 1 13037 222 . ATOM C CA HIS F 222 . 57.163 189.040 69.180 1.00 16.78 . 1 13038 222 . ATOM C C HIS F 222 . 57.665 188.563 67.824 1.00 20.01 . 1 13039 222 . ATOM O O HIS F 222 . 58.697 189.038 67.338 1.00 26.53 . 1 13040 222 . ATOM C CB HIS F 222 . 56.577 190.450 69.043 1.00 13.38 . 1 13041 222 . ATOM C CG HIS F 222 . 55.586 190.583 67.928 1.00 14.20 . 1 13042 222 . ATOM N ND1 HIS F 222 . 54.296 190.097 68.006 1.00 11.39 . 1 13043 222 . ATOM C CD2 HIS F 222 . 55.718 191.099 66.684 1.00 14.92 . 1 13044 222 . ATOM C CE1 HIS F 222 . 53.681 190.301 66.854 1.00 12.32 . 1 13045 222 . ATOM N NE2 HIS F 222 . 54.524 190.906 66.035 1.00 14.97 . 1 13046 223 . ATOM N N LEU F 223 . 56.957 187.606 67.231 1.00 19.96 . 1 13047 223 . ATOM C CA LEU F 223 . 57.321 187.088 65.913 1.00 16.76 . 1 13048 223 . ATOM C C LEU F 223 . 56.420 187.736 64.869 1.00 16.94 . 1 13049 223 . ATOM O O LEU F 223 . 55.199 187.571 64.886 1.00 15.81 . 1 13050 223 . ATOM C CB LEU F 223 . 57.170 185.559 65.826 1.00 16.52 . 1 13051 223 . ATOM C CG LEU F 223 . 57.421 184.923 64.445 1.00 12.53 . 1 13052 223 . ATOM C CD1 LEU F 223 . 58.856 185.093 64.034 1.00 13.75 . 1 13053 223 . ATOM C CD2 LEU F 223 . 57.079 183.474 64.453 1.00 10.30 . 1 13054 224 . ATOM N N SER F 224 . 57.021 188.514 63.984 1.00 12.85 . 1 13055 224 . ATOM C CA SER F 224 . 56.250 189.139 62.928 1.00 15.61 . 1 13056 224 . ATOM C C SER F 224 . 56.656 188.406 61.650 1.00 16.68 . 1 13057 224 . ATOM O O SER F 224 . 57.674 188.716 61.033 1.00 21.03 . 1 13058 224 . ATOM C CB SER F 224 . 56.566 190.628 62.844 1.00 15.34 . 1 13059 224 . ATOM O OG SER F 224 . 55.603 191.286 62.056 1.00 9.04 . 1 13060 225 . ATOM N N LEU F 225 . 55.874 187.400 61.283 1.00 13.90 . 1 13061 225 . ATOM C CA LEU F 225 . 56.194 186.603 60.115 1.00 13.16 . 1 13062 225 . ATOM C C LEU F 225 . 55.413 186.940 58.846 1.00 17.19 . 1 13063 225 . ATOM O O LEU F 225 . 54.207 186.726 58.733 1.00 14.52 . 1 13064 225 . ATOM C CB LEU F 225 . 56.113 185.106 60.453 1.00 5.90 . 1 13065 225 . ATOM C CG LEU F 225 . 56.770 184.146 59.462 1.00 8.55 . 1 13066 225 . ATOM C CD1 LEU F 225 . 57.352 182.937 60.165 1.00 3.54 . 1 13067 225 . ATOM C CD2 LEU F 225 . 55.773 183.744 58.390 1.00 12.08 . 1 13068 226 . ATOM N N ASP F 226 . 56.153 187.465 57.881 1.00 19.51 . 1 13069 226 . ATOM C CA ASP F 226 . 55.627 187.834 56.584 1.00 11.78 . 1 13070 226 . ATOM C C ASP F 226 . 55.863 186.643 55.664 1.00 12.47 . 1 13071 226 . ATOM O O ASP F 226 . 57.005 186.279 55.396 1.00 7.54 . 1 13072 226 . ATOM C CB ASP F 226 . 56.394 189.044 56.060 1.00 8.15 . 1 13073 226 . ATOM C CG ASP F 226 . 55.875 189.546 54.718 1.00 10.66 . 1 13074 226 . ATOM O OD1 ASP F 226 . 55.226 188.777 53.992 1.00 12.53 . 1 13075 226 . ATOM O OD2 ASP F 226 . 56.132 190.716 54.368 1.00 5.01 . 1 13076 227 . ATOM N N LEU F 227 . 54.784 186.067 55.140 1.00 14.56 . 1 13077 227 . ATOM C CA LEU F 227 . 54.914 184.914 54.253 1.00 9.82 . 1 13078 227 . ATOM C C LEU F 227 . 55.793 185.151 53.034 1.00 9.70 . 1 13079 227 . ATOM O O LEU F 227 . 56.294 184.200 52.477 1.00 17.52 . 1 13080 227 . ATOM C CB LEU F 227 . 53.543 184.357 53.835 1.00 12.13 . 1 13081 227 . ATOM C CG LEU F 227 . 52.866 183.325 54.753 1.00 16.94 . 1 13082 227 . ATOM C CD1 LEU F 227 . 53.742 182.114 54.921 1.00 4.12 . 1 13083 227 . ATOM C CD2 LEU F 227 . 52.557 183.919 56.125 1.00 16.95 . 1 13084 228 . ATOM N N ASP F 228 . 55.995 186.400 52.618 1.00 13.30 . 1 13085 228 . ATOM C CA ASP F 228 . 56.834 186.655 51.455 1.00 11.98 . 1 13086 228 . ATOM C C ASP F 228 . 58.308 186.434 51.778 1.00 11.74 . 1 13087 228 . ATOM O O ASP F 228 . 59.171 186.557 50.915 1.00 11.22 . 1 13088 228 . ATOM C CB ASP F 228 . 56.530 188.023 50.765 1.00 14.86 . 1 13089 228 . ATOM C CG ASP F 228 . 56.933 189.256 51.591 1.00 14.18 . 1 13090 228 . ATOM O OD1 ASP F 228 . 57.866 189.175 52.406 1.00 21.61 . 1 13091 228 . ATOM O OD2 ASP F 228 . 56.346 190.352 51.384 1.00 14.12 . 1 13092 229 . ATOM N N GLY F 229 . 58.570 186.068 53.035 1.00 10.39 . 1 13093 229 . ATOM C CA GLY F 229 . 59.914 185.774 53.479 1.00 1.19 . 1 13094 229 . ATOM C C GLY F 229 . 60.319 184.445 52.856 1.00 11.81 . 1 13095 229 . ATOM O O GLY F 229 . 61.508 184.125 52.729 1.00 11.99 . 1 13096 230 . ATOM N N LEU F 230 . 59.325 183.627 52.508 1.00 11.97 . 1 13097 230 . ATOM C CA LEU F 230 . 59.593 182.354 51.876 1.00 9.52 . 1 13098 230 . ATOM C C LEU F 230 . 59.694 182.603 50.387 1.00 14.22 . 1 13099 230 . ATOM O O LEU F 230 . 59.230 183.625 49.897 1.00 22.58 . 1 13100 230 . ATOM C CB LEU F 230 . 58.466 181.374 52.152 1.00 11.11 . 1 13101 230 . ATOM C CG LEU F 230 . 58.479 180.685 53.506 1.00 9.26 . 1 13102 230 . ATOM C CD1 LEU F 230 . 57.838 181.582 54.539 1.00 1.19 . 1 13103 230 . ATOM C CD2 LEU F 230 . 57.735 179.367 53.393 1.00 2.94 . 1 13104 231 . ATOM N N ASP F 231 . 60.299 181.674 49.661 1.00 12.95 . 1 13105 231 . ATOM C CA ASP F 231 . 60.425 181.813 48.218 1.00 13.13 . 1 13106 231 . ATOM C C ASP F 231 . 59.040 181.766 47.576 1.00 12.75 . 1 13107 231 . ATOM O O ASP F 231 . 58.141 181.062 48.053 1.00 15.65 . 1 13108 231 . ATOM C CB ASP F 231 . 61.297 180.687 47.652 1.00 14.21 . 1 13109 231 . ATOM C CG ASP F 231 . 61.632 180.883 46.180 1.00 17.32 . 1 13110 231 . ATOM O OD1 ASP F 231 . 62.530 181.695 45.868 1.00 17.09 . 1 13111 231 . ATOM O OD2 ASP F 231 . 60.991 180.230 45.329 1.00 10.84 . 1 13112 232 . ATOM N N PRO F 232 . 58.837 182.537 46.499 1.00 9.76 . 1 13113 232 . ATOM C CA PRO F 232 . 57.544 182.560 45.808 1.00 10.74 . 1 13114 232 . ATOM C C PRO F 232 . 57.066 181.183 45.356 1.00 9.54 . 1 13115 232 . ATOM O O PRO F 232 . 55.882 180.976 45.097 1.00 20.62 . 1 13116 232 . ATOM C CB PRO F 232 . 57.822 183.481 44.626 1.00 6.58 . 1 13117 232 . ATOM C CG PRO F 232 . 58.734 184.493 45.214 1.00 5.85 . 1 13118 232 . ATOM C CD PRO F 232 . 59.722 183.586 45.962 1.00 7.12 . 1 13119 233 . ATOM N N SER F 233 . 57.986 180.237 45.238 1.00 9.48 . 1 13120 233 . ATOM C CA SER F 233 . 57.613 178.886 44.817 1.00 11.82 . 1 13121 233 . ATOM C C SER F 233 . 56.968 178.140 45.977 1.00 12.79 . 1 13122 233 . ATOM O O SER F 233 . 56.146 177.249 45.785 1.00 12.81 . 1 13123 233 . ATOM C CB SER F 233 . 58.837 178.113 44.338 1.00 9.72 . 1 13124 233 . ATOM O OG SER F 233 . 59.764 177.959 45.381 1.00 18.55 . 1 13125 234 . ATOM N N ASP F 234 . 57.375 178.503 47.185 1.00 13.62 . 1 13126 234 . ATOM C CA ASP F 234 . 56.843 177.900 48.380 1.00 11.93 . 1 13127 234 . ATOM C C ASP F 234 . 55.608 178.660 48.834 1.00 15.17 . 1 13128 234 . ATOM O O ASP F 234 . 54.597 178.046 49.199 1.00 16.59 . 1 13129 234 . ATOM C CB ASP F 234 . 57.904 177.889 49.478 1.00 14.16 . 1 13130 234 . ATOM C CG ASP F 234 . 59.092 176.996 49.134 1.00 24.15 . 1 13131 234 . ATOM O OD1 ASP F 234 . 58.883 175.794 48.855 1.00 30.06 . 1 13132 234 . ATOM O OD2 ASP F 234 . 60.240 177.490 49.123 1.00 29.64 . 1 13133 235 . ATOM N N ALA F 235 . 55.683 179.992 48.785 1.00 15.88 . 1 13134 235 . ATOM C CA ALA F 235 . 54.572 180.865 49.204 1.00 16.50 . 1 13135 235 . ATOM C C ALA F 235 . 54.194 181.836 48.064 1.00 19.04 . 1 13136 235 . ATOM O O ALA F 235 . 54.478 183.061 48.127 1.00 16.07 . 1 13137 235 . ATOM C CB ALA F 235 . 54.975 181.640 50.463 1.00 13.28 . 1 13138 236 . ATOM N N PRO F 236 . 53.532 181.303 47.008 1.00 14.76 . 1 13139 236 . ATOM C CA PRO F 236 . 53.125 182.111 45.855 1.00 9.77 . 1 13140 236 . ATOM C C PRO F 236 . 52.114 183.242 46.113 1.00 8.56 . 1 13141 236 . ATOM O O PRO F 236 . 52.197 184.303 45.496 1.00 8.72 . 1 13142 236 . ATOM C CB PRO F 236 . 52.610 181.048 44.884 1.00 7.66 . 1 13143 236 . ATOM C CG PRO F 236 . 52.099 179.986 45.778 1.00 3.60 . 1 13144 236 . ATOM C CD PRO F 236 . 53.152 179.890 46.816 1.00 5.65 . 1 13145 237 . ATOM N N GLY F 237 . 51.187 183.019 47.039 1.00 10.88 . 1 13146 237 . ATOM C CA GLY F 237 . 50.158 184.002 47.341 1.00 12.65 . 1 13147 237 . ATOM C C GLY F 237 . 50.544 185.195 48.191 1.00 17.67 . 1 13148 237 . ATOM O O GLY F 237 . 50.045 185.347 49.314 1.00 14.49 . 1 13149 238 . ATOM N N VAL F 238 . 51.425 186.045 47.652 1.00 14.81 . 1 13150 238 . ATOM C CA VAL F 238 . 51.879 187.250 48.339 1.00 10.33 . 1 13151 238 . ATOM C C VAL F 238 . 51.862 188.389 47.336 1.00 13.14 . 1 13152 238 . ATOM O O VAL F 238 . 52.128 188.192 46.159 1.00 5.90 . 1 13153 238 . ATOM C CB VAL F 238 . 53.313 187.113 48.972 1.00 15.65 . 1 13154 238 . ATOM C CG1 VAL F 238 . 53.353 185.997 50.012 1.00 12.44 . 1 13155 238 . ATOM C CG2 VAL F 238 . 54.362 186.887 47.922 1.00 14.25 . 1 13156 239 . ATOM N N GLY F 239 . 51.534 189.583 47.817 1.00 20.84 . 1 13157 239 . ATOM C CA GLY F 239 . 51.451 190.746 46.946 1.00 21.33 . 1 13158 239 . ATOM C C GLY F 239 . 52.764 191.297 46.425 1.00 24.63 . 1 13159 239 . ATOM O O GLY F 239 . 52.823 191.786 45.298 1.00 30.33 . 1 13160 240 . ATOM N N THR F 240 . 53.797 191.294 47.262 1.00 21.71 . 1 13161 240 . ATOM C CA THR F 240 . 55.101 191.793 46.846 1.00 22.81 . 1 13162 240 . ATOM C C THR F 240 . 56.172 190.691 46.995 1.00 20.62 . 1 13163 240 . ATOM O O THR F 240 . 57.050 190.742 47.866 1.00 22.23 . 1 13164 240 . ATOM C CB THR F 240 . 55.491 193.102 47.612 1.00 23.09 . 1 13165 240 . ATOM O OG1 THR F 240 . 55.569 192.844 49.013 1.00 35.16 . 1 13166 240 . ATOM C CG2 THR F 240 . 54.449 194.183 47.394 1.00 27.85 . 1 13167 241 . ATOM N N PRO F 241 . 56.127 189.690 46.111 1.00 14.70 . 1 13168 241 . ATOM C CA PRO F 241 . 57.079 188.584 46.150 1.00 13.84 . 1 13169 241 . ATOM C C PRO F 241 . 58.470 189.004 45.703 1.00 11.67 . 1 13170 241 . ATOM O O PRO F 241 . 58.621 189.970 44.971 1.00 15.68 . 1 13171 241 . ATOM C CB PRO F 241 . 56.458 187.593 45.169 1.00 17.49 . 1 13172 241 . ATOM C CG PRO F 241 . 55.914 188.512 44.127 1.00 11.44 . 1 13173 241 . ATOM C CD PRO F 241 . 55.233 189.574 44.949 1.00 12.04 . 1 13174 242 . ATOM N N VAL F 242 . 59.480 188.265 46.150 1.00 9.14 . 1 13175 242 . ATOM C CA VAL F 242 . 60.874 188.521 45.783 1.00 7.63 . 1 13176 242 . ATOM C C VAL F 242 . 61.536 187.138 45.636 1.00 11.78 . 1 13177 242 . ATOM O O VAL F 242 . 61.429 186.290 46.531 1.00 14.15 . 1 13178 242 . ATOM C CB VAL F 242 . 61.611 189.371 46.873 1.00 12.82 . 1 13179 242 . ATOM C CG1 VAL F 242 . 63.013 189.681 46.425 1.00 1.19 . 1 13180 242 . ATOM C CG2 VAL F 242 . 60.850 190.692 47.171 1.00 4.47 . 1 13181 243 . ATOM N N ILE F 243 . 62.183 186.882 44.505 1.00 10.06 . 1 13182 243 . ATOM C CA ILE F 243 . 62.781 185.569 44.320 1.00 15.70 . 1 13183 243 . ATOM C C ILE F 243 . 63.982 185.294 45.206 1.00 14.86 . 1 13184 243 . ATOM O O ILE F 243 . 64.502 186.198 45.840 1.00 12.07 . 1 13185 243 . ATOM C CB ILE F 243 . 63.150 185.305 42.868 1.00 18.71 . 1 13186 243 . ATOM C CG1 ILE F 243 . 64.196 186.324 42.414 1.00 17.59 . 1 13187 243 . ATOM C CG2 ILE F 243 . 61.881 185.330 42.008 1.00 15.55 . 1 13188 243 . ATOM C CD1 ILE F 243 . 64.779 186.032 41.056 1.00 18.53 . 1 13189 244 . ATOM N N GLY F 244 . 64.370 184.018 45.279 1.00 15.96 . 1 13190 244 . ATOM C CA GLY F 244 . 65.498 183.604 46.090 1.00 2.23 . 1 13191 244 . ATOM C C GLY F 244 . 65.255 183.720 47.577 1.00 4.18 . 1 13192 244 . ATOM O O GLY F 244 . 66.066 184.295 48.298 1.00 15.45 . 1 13193 245 . ATOM N N GLY F 245 . 64.140 183.184 48.047 1.00 4.94 . 1 13194 245 . ATOM C CA GLY F 245 . 63.849 183.261 49.462 1.00 9.39 . 1 13195 245 . ATOM C C GLY F 245 . 64.018 181.985 50.258 1.00 11.41 . 1 13196 245 . ATOM O O GLY F 245 . 64.514 180.969 49.766 1.00 14.90 . 1 13197 246 . ATOM N N LEU F 246 . 63.614 182.060 51.519 1.00 13.14 . 1 13198 246 . ATOM C CA LEU F 246 . 63.683 180.933 52.428 1.00 10.32 . 1 13199 246 . ATOM C C LEU F 246 . 62.779 179.773 51.954 1.00 6.77 . 1 13200 246 . ATOM O O LEU F 246 . 61.700 179.970 51.387 1.00 1.64 . 1 13201 246 . ATOM C CB LEU F 246 . 63.288 181.398 53.833 1.00 8.65 . 1 13202 246 . ATOM C CG LEU F 246 . 64.112 182.591 54.319 1.00 7.09 . 1 13203 246 . ATOM C CD1 LEU F 246 . 63.557 183.159 55.600 1.00 10.00 . 1 13204 246 . ATOM C CD2 LEU F 246 . 65.524 182.164 54.537 1.00 11.45 . 1 13205 247 . ATOM N N THR F 247 . 63.228 178.556 52.208 1.00 6.02 . 1 13206 247 . ATOM C CA THR F 247 . 62.484 177.385 51.809 1.00 5.33 . 1 13207 247 . ATOM C C THR F 247 . 61.463 176.990 52.874 1.00 8.54 . 1 13208 247 . ATOM O O THR F 247 . 61.500 177.492 54.012 1.00 8.29 . 1 13209 247 . ATOM C CB THR F 247 . 63.446 176.185 51.572 1.00 8.60 . 1 13210 247 . ATOM O OG1 THR F 247 . 64.024 175.755 52.817 1.00 11.74 . 1 13211 247 . ATOM C CG2 THR F 247 . 64.555 176.562 50.648 1.00 1.19 . 1 13212 248 . ATOM N N TYR F 248 . 60.580 176.067 52.488 1.00 7.74 . 1 13213 248 . ATOM C CA TYR F 248 . 59.552 175.513 53.355 1.00 8.33 . 1 13214 248 . ATOM C C TYR F 248 . 60.239 174.866 54.569 1.00 7.29 . 1 13215 248 . ATOM O O TYR F 248 . 59.891 175.132 55.707 1.00 12.27 . 1 13216 248 . ATOM C CB TYR F 248 . 58.764 174.467 52.555 1.00 2.01 . 1 13217 248 . ATOM C CG TYR F 248 . 57.641 173.790 53.301 1.00 6.72 . 1 13218 248 . ATOM C CD1 TYR F 248 . 56.460 174.475 53.591 1.00 3.92 . 1 13219 248 . ATOM C CD2 TYR F 248 . 57.751 172.455 53.713 1.00 13.25 . 1 13220 248 . ATOM C CE1 TYR F 248 . 55.411 173.854 54.272 1.00 10.46 . 1 13221 248 . ATOM C CE2 TYR F 248 . 56.705 171.824 54.398 1.00 15.55 . 1 13222 248 . ATOM C CZ TYR F 248 . 55.536 172.536 54.673 1.00 14.60 . 1 13223 248 . ATOM O OH TYR F 248 . 54.506 171.936 55.361 1.00 17.24 . 1 13224 249 . ATOM N N ARG F 249 . 61.273 174.079 54.314 1.00 10.52 . 1 13225 249 . ATOM C CA ARG F 249 . 62.003 173.401 55.383 1.00 14.00 . 1 13226 249 . ATOM C C ARG F 249 . 62.724 174.345 56.326 1.00 16.69 . 1 13227 249 . ATOM O O ARG F 249 . 62.694 174.164 57.537 1.00 23.64 . 1 13228 249 . ATOM C CB ARG F 249 . 62.974 172.366 54.798 1.00 4.58 . 1 13229 249 . ATOM C CG ARG F 249 . 62.306 171.022 54.509 1.00 10.50 . 1 13230 249 . ATOM C CD ARG F 249 . 63.149 170.118 53.622 1.00 7.44 . 1 13231 249 . ATOM N NE ARG F 249 . 64.459 169.892 54.195 1.00 3.10 . 1 13232 249 . ATOM C CZ ARG F 249 . 65.380 169.098 53.675 1.00 9.62 . 1 13233 249 . ATOM N NH1 ARG F 249 . 65.137 168.439 52.547 1.00 12.11 . 1 13234 249 . ATOM N NH2 ARG F 249 . 66.539 168.956 54.303 1.00 8.40 . 1 13235 250 . ATOM N N GLU F 250 . 63.380 175.348 55.764 1.00 16.47 . 1 13236 250 . ATOM C CA GLU F 250 . 64.097 176.325 56.559 1.00 12.01 . 1 13237 250 . ATOM C C GLU F 250 . 63.129 177.028 57.494 1.00 13.65 . 1 13238 250 . ATOM O O GLU F 250 . 63.459 177.332 58.634 1.00 19.06 . 1 13239 250 . ATOM C CB GLU F 250 . 64.750 177.359 55.644 1.00 13.80 . 1 13240 250 . ATOM C CG GLU F 250 . 66.000 176.884 54.966 1.00 9.60 . 1 13241 250 . ATOM C CD GLU F 250 . 66.665 177.961 54.139 1.00 14.75 . 1 13242 250 . ATOM O OE1 GLU F 250 . 65.952 178.802 53.553 1.00 13.45 . 1 13243 250 . ATOM O OE2 GLU F 250 . 67.914 177.953 54.063 1.00 26.60 . 1 13244 251 . ATOM N N SER F 251 . 61.942 177.320 56.986 1.00 8.63 . 1 13245 251 . ATOM C CA SER F 251 . 60.939 177.972 57.784 1.00 8.37 . 1 13246 251 . ATOM C C SER F 251 . 60.432 177.052 58.912 1.00 10.59 . 1 13247 251 . ATOM O O SER F 251 . 60.196 177.508 60.032 1.00 10.66 . 1 13248 251 . ATOM C CB SER F 251 . 59.811 178.433 56.878 1.00 10.16 . 1 13249 251 . ATOM O OG SER F 251 . 60.317 179.367 55.946 1.00 10.49 . 1 13250 252 . ATOM N N HIS F 252 . 60.283 175.759 58.643 1.00 8.04 . 1 13251 252 . ATOM C CA HIS F 252 . 59.815 174.878 59.695 1.00 10.05 . 1 13252 252 . ATOM C C HIS F 252 . 60.854 174.757 60.782 1.00 17.01 . 1 13253 252 . ATOM O O HIS F 252 . 60.528 174.843 61.959 1.00 17.26 . 1 13254 252 . ATOM C CB HIS F 252 . 59.441 173.513 59.153 1.00 12.12 . 1 13255 252 . ATOM C CG HIS F 252 . 58.026 173.437 58.687 1.00 13.30 . 1 13256 252 . ATOM N ND1 HIS F 252 . 56.965 173.404 59.562 1.00 13.09 . 1 13257 252 . ATOM C CD2 HIS F 252 . 57.491 173.476 57.446 1.00 11.51 . 1 13258 252 . ATOM C CE1 HIS F 252 . 55.833 173.437 58.881 1.00 13.63 . 1 13259 252 . ATOM N NE2 HIS F 252 . 56.124 173.484 57.595 1.00 13.81 . 1 13260 253 . ATOM N N LEU F 253 . 62.116 174.633 60.380 1.00 18.58 . 1 13261 253 . ATOM C CA LEU F 253 . 63.211 174.519 61.324 1.00 15.29 . 1 13262 253 . ATOM C C LEU F 253 . 63.199 175.731 62.224 1.00 18.02 . 1 13263 253 . ATOM O O LEU F 253 . 63.279 175.597 63.444 1.00 23.55 . 1 13264 253 . ATOM C CB LEU F 253 . 64.551 174.469 60.590 1.00 14.83 . 1 13265 253 . ATOM C CG LEU F 253 . 65.776 174.400 61.503 1.00 9.28 . 1 13266 253 . ATOM C CD1 LEU F 253 . 65.822 173.058 62.243 1.00 8.46 . 1 13267 253 . ATOM C CD2 LEU F 253 . 67.020 174.623 60.661 1.00 4.92 . 1 13268 254 . ATOM N N ALA F 254 . 63.078 176.908 61.615 1.00 12.47 . 1 13269 254 . ATOM C CA ALA F 254 . 63.075 178.159 62.357 1.00 13.93 . 1 13270 254 . ATOM C C ALA F 254 . 61.978 178.162 63.425 1.00 14.21 . 1 13271 254 . ATOM O O ALA F 254 . 62.226 178.463 64.597 1.00 8.48 . 1 13272 254 . ATOM C CB ALA F 254 . 62.910 179.347 61.398 1.00 13.71 . 1 13273 255 . ATOM N N MET F 255 . 60.775 177.778 63.018 1.00 15.44 . 1 13274 255 . ATOM C CA MET F 255 . 59.645 177.736 63.926 1.00 15.90 . 1 13275 255 . ATOM C C MET F 255 . 59.896 176.692 64.993 1.00 14.07 . 1 13276 255 . ATOM O O MET F 255 . 59.585 176.893 66.166 1.00 19.17 . 1 13277 255 . ATOM C CB MET F 255 . 58.335 177.449 63.164 1.00 13.03 . 1 13278 255 . ATOM C CG MET F 255 . 57.933 178.534 62.132 1.00 7.75 . 1 13279 255 . ATOM S SD MET F 255 . 57.800 180.252 62.844 1.00 13.53 . 1 13280 255 . ATOM C CE MET F 255 . 59.404 180.908 62.419 1.00 10.16 . 1 13281 256 . ATOM N N GLU F 256 . 60.542 175.611 64.589 1.00 11.56 . 1 13282 256 . ATOM C CA GLU F 256 . 60.834 174.515 65.494 1.00 10.93 . 1 13283 256 . ATOM C C GLU F 256 . 61.840 174.900 66.547 1.00 14.92 . 1 13284 256 . ATOM O O GLU F 256 . 61.699 174.537 67.718 1.00 16.57 . 1 13285 256 . ATOM C CB GLU F 256 . 61.316 173.298 64.712 1.00 11.90 . 1 13286 256 . ATOM C CG GLU F 256 . 60.207 172.640 63.916 1.00 10.78 . 1 13287 256 . ATOM C CD GLU F 256 . 60.707 171.545 63.005 1.00 15.96 . 1 13288 256 . ATOM O OE1 GLU F 256 . 61.849 171.653 62.509 1.00 10.17 . 1 13289 256 . ATOM O OE2 GLU F 256 . 59.944 170.575 62.781 1.00 26.78 . 1 13290 257 . ATOM N N MET F 257 . 62.853 175.648 66.132 1.00 16.81 . 1 13291 257 . ATOM C CA MET F 257 . 63.886 176.078 67.055 1.00 15.15 . 1 13292 257 . ATOM C C MET F 257 . 63.388 177.176 67.973 1.00 14.86 . 1 13293 257 . ATOM O O MET F 257 . 63.922 177.351 69.056 1.00 21.56 . 1 13294 257 . ATOM C CB MET F 257 . 65.127 176.542 66.305 1.00 13.22 . 1 13295 257 . ATOM C CG MET F 257 . 65.931 175.420 65.677 1.00 12.36 . 1 13296 257 . ATOM S SD MET F 257 . 67.332 176.076 64.749 1.00 12.56 . 1 13297 257 . ATOM C CE MET F 257 . 68.547 176.153 65.973 1.00 21.72 . 1 13298 258 . ATOM N N LEU F 258 . 62.388 177.932 67.532 1.00 16.55 . 1 13299 258 . ATOM C CA LEU F 258 . 61.821 179.002 68.359 1.00 18.34 . 1 13300 258 . ATOM C C LEU F 258 . 60.925 178.389 69.424 1.00 18.44 . 1 13301 258 . ATOM O O LEU F 258 . 60.902 178.843 70.568 1.00 17.54 . 1 13302 258 . ATOM C CB LEU F 258 . 61.004 179.999 67.520 1.00 11.82 . 1 13303 258 . ATOM C CG LEU F 258 . 61.764 180.966 66.606 1.00 6.79 . 1 13304 258 . ATOM C CD1 LEU F 258 . 60.762 181.837 65.909 1.00 13.36 . 1 13305 258 . ATOM C CD2 LEU F 258 . 62.730 181.835 67.384 1.00 2.48 . 1 13306 259 . ATOM N N ALA F 259 . 60.193 177.352 69.027 1.00 15.05 . 1 13307 259 . ATOM C CA ALA F 259 . 59.301 176.651 69.928 1.00 15.71 . 1 13308 259 . ATOM C C ALA F 259 . 60.134 176.091 71.085 1.00 14.99 . 1 13309 259 . ATOM O O ALA F 259 . 59.814 176.274 72.258 1.00 20.07 . 1 13310 259 . ATOM C CB ALA F 259 . 58.603 175.532 69.173 1.00 14.17 . 1 13311 260 . ATOM N N GLU F 260 . 61.243 175.463 70.728 1.00 16.41 . 1 13312 260 . ATOM C CA GLU F 260 . 62.177 174.864 71.673 1.00 16.77 . 1 13313 260 . ATOM C C GLU F 260 . 62.740 175.919 72.631 1.00 16.77 . 1 13314 260 . ATOM O O GLU F 260 . 62.810 175.694 73.831 1.00 18.73 . 1 13315 260 . ATOM C CB GLU F 260 . 63.290 174.205 70.862 1.00 16.65 . 1 13316 260 . ATOM C CG GLU F 260 . 64.416 173.563 71.622 1.00 25.92 . 1 13317 260 . ATOM C CD GLU F 260 . 65.544 173.134 70.681 1.00 36.85 . 1 13318 260 . ATOM O OE1 GLU F 260 . 66.168 174.024 70.038 1.00 35.70 . 1 13319 260 . ATOM O OE2 GLU F 260 . 65.786 171.906 70.573 1.00 40.92 . 1 13320 261 . ATOM N N ALA F 261 . 63.065 177.094 72.101 1.00 13.52 . 1 13321 261 . ATOM C CA ALA F 261 . 63.624 178.169 72.915 1.00 19.07 . 1 13322 261 . ATOM C C ALA F 261 . 62.627 178.768 73.880 1.00 19.59 . 1 13323 261 . ATOM O O ALA F 261 . 63.008 179.453 74.830 1.00 25.68 . 1 13324 261 . ATOM C CB ALA F 261 . 64.216 179.288 72.034 1.00 20.66 . 1 13325 262 . ATOM N N GLN F 262 . 61.348 178.563 73.604 1.00 18.38 . 1 13326 262 . ATOM C CA GLN F 262 . 60.285 179.098 74.449 1.00 13.97 . 1 13327 262 . ATOM C C GLN F 262 . 60.449 180.581 74.696 1.00 9.68 . 1 13328 262 . ATOM O O GLN F 262 . 60.325 181.033 75.825 1.00 11.74 . 1 13329 262 . ATOM C CB GLN F 262 . 60.258 178.368 75.779 1.00 8.11 . 1 13330 262 . ATOM C CG GLN F 262 . 59.963 176.922 75.640 1.00 20.60 . 1 13331 262 . ATOM C CD GLN F 262 . 59.811 176.271 76.979 1.00 32.92 . 1 13332 262 . ATOM O OE1 GLN F 262 . 60.741 175.635 77.489 1.00 40.00 . 1 13333 262 . ATOM N NE2 GLN F 262 . 58.643 176.455 77.588 1.00 38.39 . 1 13334 263 . ATOM N N ILE F 263 . 60.774 181.325 73.646 1.00 10.72 . 1 13335 263 . ATOM C CA ILE F 263 . 60.966 182.762 73.769 1.00 12.84 . 1 13336 263 . ATOM C C ILE F 263 . 59.858 183.620 73.144 1.00 18.39 . 1 13337 263 . ATOM O O ILE F 263 . 59.704 184.790 73.522 1.00 18.78 . 1 13338 263 . ATOM C CB ILE F 263 . 62.324 183.217 73.181 1.00 14.12 . 1 13339 263 . ATOM C CG1 ILE F 263 . 62.430 182.863 71.704 1.00 15.63 . 1 13340 263 . ATOM C CG2 ILE F 263 . 63.471 182.620 73.968 1.00 19.02 . 1 13341 263 . ATOM C CD1 ILE F 263 . 63.646 183.453 71.046 1.00 18.46 . 1 13342 264 . ATOM N N ILE F 264 . 59.084 183.044 72.220 1.00 17.52 . 1 13343 264 . ATOM C CA ILE F 264 . 58.026 183.784 71.546 1.00 16.52 . 1 13344 264 . ATOM C C ILE F 264 . 56.804 184.031 72.420 1.00 22.98 . 1 13345 264 . ATOM O O ILE F 264 . 56.159 183.085 72.884 1.00 27.85 . 1 13346 264 . ATOM C CB ILE F 264 . 57.632 183.103 70.247 1.00 10.17 . 1 13347 264 . ATOM C CG1 ILE F 264 . 58.872 182.953 69.383 1.00 5.84 . 1 13348 264 . ATOM C CG2 ILE F 264 . 56.580 183.928 69.510 1.00 7.24 . 1 13349 264 . ATOM C CD1 ILE F 264 . 59.577 184.255 69.132 1.00 7.25 . 1 13350 265 . ATOM N N THR F 265 . 56.498 185.309 72.643 1.00 17.49 . 1 13351 265 . ATOM C CA THR F 265 . 55.374 185.692 73.487 1.00 22.26 . 1 13352 265 . ATOM C C THR F 265 . 54.146 186.197 72.755 1.00 22.50 . 1 13353 265 . ATOM O O THR F 265 . 53.068 186.299 73.343 1.00 29.82 . 1 13354 265 . ATOM C CB THR F 265 . 55.808 186.704 74.560 1.00 24.35 . 1 13355 265 . ATOM O OG1 THR F 265 . 56.589 187.744 73.954 1.00 21.24 . 1 13356 265 . ATOM C CG2 THR F 265 . 56.647 186.008 75.625 1.00 20.91 . 1 13357 266 . ATOM N N SER F 266 . 54.307 186.490 71.471 1.00 23.34 . 1 13358 266 . ATOM C CA SER F 266 . 53.205 186.956 70.620 1.00 24.07 . 1 13359 266 . ATOM C C SER F 266 . 53.611 186.733 69.168 1.00 25.60 . 1 13360 266 . ATOM O O SER F 266 . 54.802 186.644 68.858 1.00 25.37 . 1 13361 266 . ATOM C CB SER F 266 . 52.893 188.442 70.866 1.00 21.53 . 1 13362 266 . ATOM O OG SER F 266 . 54.003 189.287 70.595 1.00 15.23 . 1 13363 267 . ATOM N N ALA F 267 . 52.637 186.613 68.275 1.00 23.53 . 1 13364 267 . ATOM C CA ALA F 267 . 52.967 186.407 66.868 1.00 17.89 . 1 13365 267 . ATOM C C ALA F 267 . 51.882 186.876 65.908 1.00 17.09 . 1 13366 267 . ATOM O O ALA F 267 . 50.738 187.112 66.304 1.00 16.98 . 1 13367 267 . ATOM C CB ALA F 267 . 53.308 184.939 66.610 1.00 7.50 . 1 13368 268 . ATOM N N GLU F 268 . 52.281 187.074 64.655 1.00 14.48 . 1 13369 268 . ATOM C CA GLU F 268 . 51.368 187.487 63.602 1.00 14.18 . 1 13370 268 . ATOM C C GLU F 268 . 51.907 186.984 62.285 1.00 15.96 . 1 13371 268 . ATOM O O GLU F 268 . 53.105 187.053 62.028 1.00 12.12 . 1 13372 268 . ATOM C CB GLU F 268 . 51.198 189.006 63.550 1.00 11.16 . 1 13373 268 . ATOM C CG GLU F 268 . 52.450 189.790 63.136 1.00 12.21 . 1 13374 268 . ATOM C CD GLU F 268 . 52.375 191.257 63.505 1.00 10.90 . 1 13375 268 . ATOM O OE1 GLU F 268 . 51.257 191.807 63.515 1.00 16.67 . 1 13376 268 . ATOM O OE2 GLU F 268 . 53.426 191.865 63.789 1.00 2.90 . 1 13377 269 . ATOM N N PHE F 269 . 51.017 186.399 61.494 1.00 16.46 . 1 13378 269 . ATOM C CA PHE F 269 . 51.353 185.875 60.181 1.00 13.30 . 1 13379 269 . ATOM C C PHE F 269 . 50.617 186.751 59.197 1.00 10.71 . 1 13380 269 . ATOM O O PHE F 269 . 49.392 186.758 59.150 1.00 6.39 . 1 13381 269 . ATOM C CB PHE F 269 . 50.955 184.407 60.073 1.00 16.12 . 1 13382 269 . ATOM C CG PHE F 269 . 51.839 183.507 60.870 1.00 12.34 . 1 13383 269 . ATOM C CD1 PHE F 269 . 51.801 183.530 62.259 1.00 11.66 . 1 13384 269 . ATOM C CD2 PHE F 269 . 52.770 182.707 60.242 1.00 10.78 . 1 13385 269 . ATOM C CE1 PHE F 269 . 52.683 182.776 63.007 1.00 5.66 . 1 13386 269 . ATOM C CE2 PHE F 269 . 53.656 181.942 60.987 1.00 11.24 . 1 13387 269 . ATOM C CZ PHE F 269 . 53.609 181.985 62.379 1.00 2.08 . 1 13388 270 . ATOM N N VAL F 270 . 51.397 187.478 58.406 1.00 12.07 . 1 13389 270 . ATOM C CA VAL F 270 . 50.873 188.440 57.466 1.00 11.70 . 1 13390 270 . ATOM C C VAL F 270 . 51.145 188.196 55.994 1.00 15.10 . 1 13391 270 . ATOM O O VAL F 270 . 51.936 187.328 55.609 1.00 13.33 . 1 13392 270 . ATOM C CB VAL F 270 . 51.446 189.835 57.821 1.00 12.45 . 1 13393 270 . ATOM C CG1 VAL F 270 . 51.077 190.219 59.254 1.00 8.45 . 1 13394 270 . ATOM C CG2 VAL F 270 . 52.969 189.829 57.675 1.00 9.37 . 1 13395 271 . ATOM N N GLU F 271 . 50.507 189.044 55.190 1.00 19.10 . 1 13396 271 . ATOM C CA GLU F 271 . 50.631 189.065 53.734 1.00 15.36 . 1 13397 271 . ATOM C C GLU F 271 . 50.063 187.908 52.933 1.00 8.47 . 1 13398 271 . ATOM O O GLU F 271 . 50.384 187.766 51.757 1.00 9.39 . 1 13399 271 . ATOM C CB GLU F 271 . 52.079 189.344 53.330 1.00 9.05 . 1 13400 271 . ATOM C CG GLU F 271 . 52.579 190.710 53.789 1.00 7.80 . 1 13401 271 . ATOM C CD GLU F 271 . 52.169 191.846 52.872 1.00 9.45 . 1 13402 271 . ATOM O OE1 GLU F 271 . 51.966 191.588 51.672 1.00 17.81 . 1 13403 271 . ATOM O OE2 GLU F 271 . 52.089 193.013 53.329 1.00 9.81 . 1 13404 272 . ATOM N N VAL F 272 . 49.224 187.088 53.552 1.00 4.71 . 1 13405 272 . ATOM C CA VAL F 272 . 48.610 185.992 52.815 1.00 11.88 . 1 13406 272 . ATOM C C VAL F 272 . 47.503 186.531 51.882 1.00 10.81 . 1 13407 272 . ATOM O O VAL F 272 . 46.542 187.142 52.331 1.00 6.52 . 1 13408 272 . ATOM C CB VAL F 272 . 48.041 184.912 53.767 1.00 11.20 . 1 13409 272 . ATOM C CG1 VAL F 272 . 47.362 183.808 52.968 1.00 8.21 . 1 13410 272 . ATOM C CG2 VAL F 272 . 49.153 184.322 54.588 1.00 7.54 . 1 13411 273 . ATOM N N ASN F 273 . 47.657 186.322 50.583 1.00 15.17 . 1 13412 273 . ATOM C CA ASN F 273 . 46.672 186.804 49.618 1.00 20.36 . 1 13413 273 . ATOM C C ASN F 273 . 46.155 185.636 48.772 1.00 17.57 . 1 13414 273 . ATOM O O ASN F 273 . 46.800 185.201 47.821 1.00 17.11 . 1 13415 273 . ATOM C CB ASN F 273 . 47.311 187.885 48.740 1.00 23.64 . 1 13416 273 . ATOM C CG ASN F 273 . 46.324 188.514 47.781 1.00 30.03 . 1 13417 273 . ATOM O OD1 ASN F 273 . 45.232 187.979 47.546 1.00 30.95 . 1 13418 273 . ATOM N ND2 ASN F 273 . 46.700 189.657 47.217 1.00 24.89 . 1 13419 274 . ATOM N N PRO F 274 . 44.954 185.149 49.084 1.00 19.22 . 1 13420 274 . ATOM C CA PRO F 274 . 44.325 184.021 48.383 1.00 17.77 . 1 13421 274 . ATOM C C PRO F 274 . 44.129 184.263 46.909 1.00 17.24 . 1 13422 274 . ATOM O O PRO F 274 . 44.202 183.349 46.095 1.00 21.71 . 1 13423 274 . ATOM C CB PRO F 274 . 42.962 183.888 49.081 1.00 17.28 . 1 13424 274 . ATOM C CG PRO F 274 . 43.180 184.500 50.432 1.00 19.17 . 1 13425 274 . ATOM C CD PRO F 274 . 44.055 185.694 50.115 1.00 23.27 . 1 13426 275 . ATOM N N ILE F 275 . 43.881 185.514 46.571 1.00 17.33 . 1 13427 275 . ATOM C CA ILE F 275 . 43.616 185.896 45.200 1.00 16.85 . 1 13428 275 . ATOM C C ILE F 275 . 44.833 185.860 44.276 1.00 17.57 . 1 13429 275 . ATOM O O ILE F 275 . 44.678 185.897 43.064 1.00 22.99 . 1 13430 275 . ATOM C CB ILE F 275 . 42.835 187.246 45.209 1.00 17.51 . 1 13431 275 . ATOM C CG1 ILE F 275 . 41.418 186.962 45.669 1.00 21.88 . 1 13432 275 . ATOM C CG2 ILE F 275 . 42.810 187.930 43.867 1.00 14.51 . 1 13433 275 . ATOM C CD1 ILE F 275 . 40.618 188.170 45.828 1.00 34.34 . 1 13434 276 . ATOM N N LEU F 276 . 46.029 185.720 44.847 1.00 18.26 . 1 13435 276 . ATOM C CA LEU F 276 . 47.281 185.653 44.076 1.00 15.63 . 1 13436 276 . ATOM C C LEU F 276 . 47.969 184.315 44.313 1.00 18.11 . 1 13437 276 . ATOM O O LEU F 276 . 49.075 184.082 43.842 1.00 23.37 . 1 13438 276 . ATOM C CB LEU F 276 . 48.232 186.775 44.504 1.00 16.76 . 1 13439 276 . ATOM C CG LEU F 276 . 47.807 188.231 44.258 1.00 17.93 . 1 13440 276 . ATOM C CD1 LEU F 276 . 48.745 189.212 44.935 1.00 18.18 . 1 13441 276 . ATOM C CD2 LEU F 276 . 47.773 188.501 42.777 1.00 12.69 . 1 13442 277 . ATOM N N ASP F 277 . 47.268 183.412 44.982 1.00 17.82 . 1 13443 277 . ATOM C CA ASP F 277 . 47.791 182.098 45.343 1.00 17.09 . 1 13444 277 . ATOM C C ASP F 277 . 47.409 180.952 44.405 1.00 19.97 . 1 13445 277 . ATOM O O ASP F 277 . 46.666 181.128 43.450 1.00 19.57 . 1 13446 277 . ATOM C CB ASP F 277 . 47.267 181.779 46.744 1.00 14.16 . 1 13447 277 . ATOM C CG ASP F 277 . 48.178 180.866 47.544 1.00 11.96 . 1 13448 277 . ATOM O OD1 ASP F 277 . 49.286 180.510 47.091 1.00 13.86 . 1 13449 277 . ATOM O OD2 ASP F 277 . 47.763 180.511 48.663 1.00 16.47 . 1 13450 278 . ATOM N N GLU F 278 . 47.961 179.775 44.692 1.00 22.74 . 1 13451 278 . ATOM C CA GLU F 278 . 47.671 178.552 43.956 1.00 18.39 . 1 13452 278 . ATOM C C GLU F 278 . 46.962 177.610 44.933 1.00 16.03 . 1 13453 278 . ATOM O O GLU F 278 . 47.593 176.955 45.747 1.00 12.76 . 1 13454 278 . ATOM C CB GLU F 278 . 48.946 177.872 43.462 1.00 21.07 . 1 13455 278 . ATOM C CG GLU F 278 . 49.880 178.735 42.615 1.00 35.03 . 1 13456 278 . ATOM C CD GLU F 278 . 51.288 178.113 42.432 1.00 46.26 . 1 13457 278 . ATOM O OE1 GLU F 278 . 51.687 177.196 43.204 1.00 53.22 . 1 13458 278 . ATOM O OE2 GLU F 278 . 52.017 178.560 41.517 1.00 49.43 . 1 13459 279 . ATOM N N ARG F 279 . 45.640 177.667 44.937 1.00 13.94 . 1 13460 279 . ATOM C CA ARG F 279 . 44.824 176.801 45.764 1.00 13.66 . 1 13461 279 . ATOM C C ARG F 279 . 45.072 176.853 47.243 1.00 10.99 . 1 13462 279 . ATOM O O ARG F 279 . 45.197 175.817 47.879 1.00 12.43 . 1 13463 279 . ATOM C CB ARG F 279 . 44.955 175.364 45.267 1.00 18.80 . 1 13464 279 . ATOM C CG ARG F 279 . 44.572 175.203 43.817 1.00 25.47 . 1 13465 279 . ATOM C CD ARG F 279 . 44.811 173.800 43.320 1.00 36.67 . 1 13466 279 . ATOM N NE ARG F 279 . 44.117 173.584 42.046 1.00 50.38 . 1 13467 279 . ATOM C CZ ARG F 279 . 44.529 174.061 40.874 1.00 51.60 . 1 13468 279 . ATOM N NH1 ARG F 279 . 45.644 174.789 40.804 1.00 55.25 . 1 13469 279 . ATOM N NH2 ARG F 279 . 43.826 173.811 39.775 1.00 47.14 . 1 13470 280 . ATOM N N ASN F 280 . 45.139 178.057 47.794 1.00 14.96 . 1 13471 280 . ATOM C CA ASN F 280 . 45.359 178.259 49.232 1.00 12.93 . 1 13472 280 . ATOM C C ASN F 280 . 46.689 177.739 49.770 1.00 15.61 . 1 13473 280 . ATOM O O ASN F 280 . 46.841 177.564 50.976 1.00 18.62 . 1 13474 280 . ATOM C CB ASN F 280 . 44.237 177.615 50.025 1.00 7.93 . 1 13475 280 . ATOM C CG ASN F 280 . 43.873 178.407 51.251 1.00 15.29 . 1 13476 280 . ATOM O OD1 ASN F 280 . 43.622 177.839 52.314 1.00 20.86 . 1 13477 280 . ATOM N ND2 ASN F 280 . 43.816 179.729 51.111 1.00 12.82 . 1 13478 281 . ATOM N N LYS F 281 . 47.658 177.538 48.881 1.00 15.29 . 1 13479 281 . ATOM C CA LYS F 281 . 48.967 177.028 49.253 1.00 13.32 . 1 13480 281 . ATOM C C LYS F 281 . 49.645 177.846 50.338 1.00 17.66 . 1 13481 281 . ATOM O O LYS F 281 . 50.198 177.299 51.277 1.00 23.09 . 1 13482 281 . ATOM C CB LYS F 281 . 49.870 176.984 48.021 1.00 16.72 . 1 13483 281 . ATOM C CG LYS F 281 . 51.275 176.461 48.302 1.00 19.11 . 1 13484 281 . ATOM C CD LYS F 281 . 52.058 176.243 47.020 1.00 18.87 . 1 13485 281 . ATOM C CE LYS F 281 . 53.432 175.665 47.325 1.00 17.12 . 1 13486 281 . ATOM N NZ LYS F 281 . 54.264 175.483 46.086 1.00 19.66 . 1 13487 282 . ATOM N N THR F 282 . 49.629 179.160 50.176 1.00 17.86 . 1 13488 282 . ATOM C CA THR F 282 . 50.250 180.062 51.120 1.00 18.82 . 1 13489 282 . ATOM C C THR F 282 . 49.589 180.076 52.482 1.00 22.08 . 1 13490 282 . ATOM O O THR F 282 . 50.288 180.130 53.497 1.00 26.47 . 1 13491 282 . ATOM C CB THR F 282 . 50.321 181.466 50.550 1.00 15.09 . 1 13492 282 . ATOM O OG1 THR F 282 . 50.881 181.386 49.244 1.00 10.96 . 1 13493 282 . ATOM C CG2 THR F 282 . 51.218 182.347 51.393 1.00 17.80 . 1 13494 283 . ATOM N N ALA F 283 . 48.258 180.042 52.517 1.00 17.90 . 1 13495 283 . ATOM C CA ALA F 283 . 47.549 180.017 53.793 1.00 15.23 . 1 13496 283 . ATOM C C ALA F 283 . 47.916 178.723 54.510 1.00 18.09 . 1 13497 283 . ATOM O O ALA F 283 . 48.054 178.675 55.744 1.00 20.99 . 1 13498 283 . ATOM C CB ALA F 283 . 46.064 180.055 53.571 1.00 8.43 . 1 13499 284 . ATOM N N SER F 284 . 48.099 177.677 53.716 1.00 7.77 . 1 13500 284 . ATOM C CA SER F 284 . 48.433 176.388 54.266 1.00 12.17 . 1 13501 284 . ATOM C C SER F 284 . 49.808 176.392 54.927 1.00 17.36 . 1 13502 284 . ATOM O O SER F 284 . 49.969 175.912 56.054 1.00 21.81 . 1 13503 284 . ATOM C CB SER F 284 . 48.367 175.333 53.169 1.00 10.75 . 1 13504 284 . ATOM O OG SER F 284 . 47.058 175.261 52.625 1.00 25.07 . 1 13505 285 . ATOM N N VAL F 285 . 50.795 176.941 54.224 1.00 16.30 . 1 13506 285 . ATOM C CA VAL F 285 . 52.155 177.011 54.729 1.00 12.42 . 1 13507 285 . ATOM C C VAL F 285 . 52.144 177.723 56.060 1.00 11.66 . 1 13508 285 . ATOM O O VAL F 285 . 52.779 177.263 57.001 1.00 11.73 . 1 13509 285 . ATOM C CB VAL F 285 . 53.073 177.792 53.779 1.00 14.78 . 1 13510 285 . ATOM C CG1 VAL F 285 . 54.489 177.794 54.309 1.00 19.66 . 1 13511 285 . ATOM C CG2 VAL F 285 . 53.050 177.182 52.423 1.00 18.14 . 1 13512 286 . ATOM N N ALA F 286 . 51.402 178.831 56.127 1.00 11.28 . 1 13513 286 . ATOM C CA ALA F 286 . 51.287 179.639 57.347 1.00 13.44 . 1 13514 286 . ATOM C C ALA F 286 . 50.759 178.815 58.524 1.00 12.12 . 1 13515 286 . ATOM O O ALA F 286 . 51.354 178.821 59.605 1.00 12.38 . 1 13516 286 . ATOM C CB ALA F 286 . 50.393 180.875 57.101 1.00 3.92 . 1 13517 287 . ATOM N N VAL F 287 . 49.671 178.082 58.293 1.00 11.65 . 1 13518 287 . ATOM C CA VAL F 287 . 49.052 177.241 59.319 1.00 11.24 . 1 13519 287 . ATOM C C VAL F 287 . 50.014 176.156 59.829 1.00 13.06 . 1 13520 287 . ATOM O O VAL F 287 . 50.072 175.878 61.037 1.00 13.21 . 1 13521 287 . ATOM C CB VAL F 287 . 47.743 176.610 58.768 1.00 14.11 . 1 13522 287 . ATOM C CG1 VAL F 287 . 47.199 175.517 59.690 1.00 6.33 . 1 13523 287 . ATOM C CG2 VAL F 287 . 46.710 177.692 58.601 1.00 18.66 . 1 13524 288 . ATOM N N ALA F 288 . 50.769 175.560 58.903 1.00 11.12 . 1 13525 288 . ATOM C CA ALA F 288 . 51.739 174.526 59.215 1.00 8.45 . 1 13526 288 . ATOM C C ALA F 288 . 52.861 175.145 60.044 1.00 16.77 . 1 13527 288 . ATOM O O ALA F 288 . 53.294 174.566 61.040 1.00 21.63 . 1 13528 288 . ATOM C CB ALA F 288 . 52.293 173.954 57.944 1.00 1.19 . 1 13529 289 . ATOM N N LEU F 289 . 53.325 176.320 59.621 1.00 18.10 . 1 13530 289 . ATOM C CA LEU F 289 . 54.373 177.046 60.332 1.00 20.98 . 1 13531 289 . ATOM C C LEU F 289 . 53.900 177.393 61.753 1.00 16.05 . 1 13532 289 . ATOM O O LEU F 289 . 54.669 177.322 62.715 1.00 11.06 . 1 13533 289 . ATOM C CB LEU F 289 . 54.769 178.317 59.568 1.00 20.32 . 1 13534 289 . ATOM C CG LEU F 289 . 55.483 178.054 58.236 1.00 21.53 . 1 13535 289 . ATOM C CD1 LEU F 289 . 55.939 179.382 57.656 1.00 10.50 . 1 13536 289 . ATOM C CD2 LEU F 289 . 56.676 177.100 58.419 1.00 22.21 . 1 13537 290 . ATOM N N MET F 290 . 52.629 177.747 61.888 1.00 12.48 . 1 13538 290 . ATOM C CA MET F 290 . 52.093 178.050 63.210 1.00 15.80 . 1 13539 290 . ATOM C C MET F 290 . 52.083 176.772 64.063 1.00 16.78 . 1 13540 290 . ATOM O O MET F 290 . 52.359 176.819 65.269 1.00 15.08 . 1 13541 290 . ATOM C CB MET F 290 . 50.685 178.640 63.124 1.00 15.57 . 1 13542 290 . ATOM C CG MET F 290 . 50.623 180.051 62.643 1.00 14.44 . 1 13543 290 . ATOM S SD MET F 290 . 48.934 180.538 62.462 1.00 24.05 . 1 13544 290 . ATOM C CE MET F 290 . 48.832 180.958 60.774 1.00 11.56 . 1 13545 291 . ATOM N N GLY F 291 . 51.775 175.633 63.437 1.00 14.93 . 1 13546 291 . ATOM C CA GLY F 291 . 51.766 174.382 64.172 1.00 14.78 . 1 13547 291 . ATOM C C GLY F 291 . 53.105 174.133 64.849 1.00 13.25 . 1 13548 291 . ATOM O O GLY F 291 . 53.162 173.788 66.031 1.00 16.74 . 1 13549 292 . ATOM N N SER F 292 . 54.176 174.319 64.077 1.00 12.64 . 1 13550 292 . ATOM C CA SER F 292 . 55.550 174.151 64.533 1.00 12.60 . 1 13551 292 . ATOM C C SER F 292 . 55.880 175.136 65.641 1.00 15.52 . 1 13552 292 . ATOM O O SER F 292 . 56.424 174.747 66.670 1.00 20.41 . 1 13553 292 . ATOM C CB SER F 292 . 56.524 174.383 63.379 1.00 8.79 . 1 13554 292 . ATOM O OG SER F 292 . 56.398 173.404 62.385 1.00 16.85 . 1 13555 293 . ATOM N N LEU F 293 . 55.598 176.416 65.392 1.00 18.82 . 1 13556 293 . ATOM C CA LEU F 293 . 55.835 177.495 66.354 1.00 19.34 . 1 13557 293 . ATOM C C LEU F 293 . 55.249 177.125 67.698 1.00 18.28 . 1 13558 293 . ATOM O O LEU F 293 . 55.890 177.301 68.727 1.00 23.37 . 1 13559 293 . ATOM C CB LEU F 293 . 55.155 178.787 65.895 1.00 12.62 . 1 13560 293 . ATOM C CG LEU F 293 . 55.273 179.942 66.877 1.00 6.71 . 1 13561 293 . ATOM C CD1 LEU F 293 . 56.736 180.344 67.003 1.00 2.07 . 1 13562 293 . ATOM C CD2 LEU F 293 . 54.455 181.096 66.405 1.00 2.96 . 1 13563 294 . ATOM N N PHE F 294 . 54.024 176.615 67.674 1.00 18.96 . 1 13564 294 . ATOM C CA PHE F 294 . 53.340 176.211 68.891 1.00 16.18 . 1 13565 294 . ATOM C C PHE F 294 . 53.661 174.813 69.368 1.00 15.50 . 1 13566 294 . ATOM O O PHE F 294 . 52.850 174.183 70.047 1.00 20.46 . 1 13567 294 . ATOM C CB PHE F 294 . 51.844 176.454 68.768 1.00 14.05 . 1 13568 294 . ATOM C CG PHE F 294 . 51.502 177.911 68.660 1.00 16.64 . 1 13569 294 . ATOM C CD1 PHE F 294 . 51.716 178.759 69.734 1.00 14.00 . 1 13570 294 . ATOM C CD2 PHE F 294 . 51.022 178.447 67.474 1.00 16.49 . 1 13571 294 . ATOM C CE1 PHE F 294 . 51.465 180.106 69.634 1.00 13.98 . 1 13572 294 . ATOM C CE2 PHE F 294 . 50.764 179.814 67.367 1.00 16.56 . 1 13573 294 . ATOM C CZ PHE F 294 . 50.988 180.639 68.450 1.00 20.06 . 1 13574 295 . ATOM N N GLY F 295 . 54.843 174.328 68.981 1.00 9.65 . 1 13575 295 . ATOM C CA GLY F 295 . 55.311 173.030 69.440 1.00 16.30 . 1 13576 295 . ATOM C C GLY F 295 . 55.042 171.725 68.727 1.00 17.02 . 1 13577 295 . ATOM O O GLY F 295 . 55.402 170.668 69.254 1.00 19.59 . 1 13578 296 . ATOM N N GLU F 296 . 54.448 171.773 67.542 1.00 14.22 . 1 13579 296 . ATOM C CA GLU F 296 . 54.178 170.550 66.806 1.00 15.55 . 1 13580 296 . ATOM C C GLU F 296 . 55.537 169.922 66.446 1.00 16.98 . 1 13581 296 . ATOM O O GLU F 296 . 56.476 170.630 66.054 1.00 10.14 . 1 13582 296 . ATOM C CB GLU F 296 . 53.382 170.895 65.556 1.00 18.96 . 1 13583 296 . ATOM C CG GLU F 296 . 52.646 169.760 64.887 1.00 24.28 . 1 13584 296 . ATOM C CD GLU F 296 . 51.636 170.281 63.877 1.00 34.44 . 1 13585 296 . ATOM O OE1 GLU F 296 . 52.058 170.886 62.866 1.00 38.58 . 1 13586 296 . ATOM O OE2 GLU F 296 . 50.420 170.118 64.104 1.00 42.96 . 1 13587 297 . ATOM N N LYS F 297 . 55.659 168.607 66.639 1.00 18.15 . 1 13588 297 . ATOM C CA LYS F 297 . 56.907 167.895 66.338 1.00 12.85 . 1 13589 297 . ATOM C C LYS F 297 . 56.703 166.632 65.522 1.00 12.93 . 1 13590 297 . ATOM O O LYS F 297 . 55.658 165.992 65.590 1.00 16.39 . 1 13591 297 . ATOM C CB LYS F 297 . 57.644 167.565 67.624 1.00 8.07 . 1 13592 297 . ATOM C CG LYS F 297 . 57.976 168.808 68.418 1.00 13.37 . 1 13593 297 . ATOM C CD LYS F 297 . 58.594 168.467 69.753 1.00 19.52 . 1 13594 297 . ATOM C CE LYS F 297 . 59.903 167.717 69.569 1.00 25.91 . 1 13595 297 . ATOM N NZ LYS F 297 . 60.531 167.328 70.871 1.00 32.86 . 1 13596 298 . ATOM N N LEU F 298 . 57.715 166.294 64.731 1.00 18.98 . 1 13597 298 . ATOM C CA LEU F 298 . 57.684 165.117 63.868 1.00 20.15 . 1 13598 298 . ATOM C C LEU F 298 . 57.770 163.816 64.645 1.00 20.77 . 1 13599 298 . ATOM O O LEU F 298 . 57.216 162.803 64.229 1.00 22.56 . 1 13600 298 . ATOM C CB LEU F 298 . 58.821 165.208 62.858 1.00 20.48 . 1 13601 298 . ATOM C CG LEU F 298 . 58.794 166.440 61.943 1.00 14.63 . 1 13602 298 . ATOM C CD1 LEU F 298 . 59.926 166.324 60.944 1.00 17.25 . 1 13603 298 . ATOM C CD2 LEU F 298 . 57.470 166.546 61.208 1.00 3.67 . 1 13604 299 . ATOM N N MET F 299 . 58.501 163.858 65.756 1.00 25.97 . 1 13605 299 . ATOM C CA MET F 299 . 58.686 162.713 66.646 1.00 33.44 . 1 13606 299 . ATOM C C MET F 299 . 58.150 163.057 68.048 1.00 37.78 . 1 13607 299 . ATOM O O MET F 299 . 57.741 162.122 68.766 1.00 44.89 . 1 13608 299 . ATOM C CB MET F 299 . 60.174 162.310 66.689 1.00 31.58 . 1 13609 299 . ATOM C CG MET F 299 . 60.577 161.318 67.786 1.00 40.64 . 1 13610 299 . ATOM S SD MET F 299 . 59.451 159.871 68.135 1.00 45.44 . 1 13611 299 . ATOM C CE MET F 299 . 60.363 159.011 69.429 1.00 35.45 . 1 13612 299 . ATOM O OXT MET F 299 . 58.103 164.255 68.414 1.00 44.05 . 1 13613 #299 . TER # . . MET F 299 . . . . . . . 1 13614 . . HETA MN MN MN A 300 . 19.063 87.270 43.562 1.00 19.49 . 7 13615 . . HETA MN MN MN A 301 . 16.267 88.749 43.796 1.00 19.43 . 7 13616 . . HETA MN MN MN B 300 . 17.444 127.254 44.482 1.00 19.86 . 7 13617 . . HETA MN MN MN B 301 . 16.961 124.295 43.387 1.00 14.92 . 7 13618 . . HETA MN MN MN C 300 . -11.925 105.721 60.827 1.00 14.64 . 7 13619 . . HETA MN MN MN C 301 . -10.312 107.224 58.530 1.00 13.99 . 7 13620 . . HETA MN MN MN D 300 . 57.711 153.068 54.352 1.00 12.78 . 7 13621 . . HETA MN MN MN D 301 . 56.874 155.870 53.547 1.00 12.30 . 7 13622 . . HETA MN MN MN E 300 . 81.480 174.245 29.978 1.00 19.71 . 7 13623 . . HETA MN MN MN E 301 . 78.931 172.722 30.953 1.00 16.73 . 7 13624 . . HETA MN MN MN F 300 . 56.714 192.865 55.461 1.00 12.19 . 7 13625 . . HETA MN MN MN F 301 . 57.592 191.400 52.830 1.00 19.17 . 7 13626 . . HETA N N ORN R 401 . 13.224 82.231 45.541 1.00 25.82 . 8 13627 . . HETA C CA ORN R 401 . 12.925 82.072 44.087 1.00 24.37 . 8 13628 . . HETA C CB ORN R 401 . 13.536 83.242 43.286 1.00 17.74 . 8 13629 . . HETA C CG ORN R 401 . 15.044 83.318 43.243 1.00 13.56 . 8 13630 . . HETA C CD ORN R 401 . 15.426 84.635 42.639 1.00 18.53 . 8 13631 . . HETA N NE ORN R 401 . 16.818 84.695 42.181 1.00 12.63 . 8 13632 . . HETA C C ORN R 401 . 13.314 80.692 43.496 1.00 21.22 . 8 13633 . . HETA O O ORN R 401 . 14.131 79.973 44.130 1.00 18.69 . 8 13634 . . HETA O OXT ORN R 401 . 12.754 80.323 42.429 1.00 9.16 . 8 13635 . . HETA N N ORN R 402 . 23.839 124.938 39.937 1.00 16.90 . 8 13636 . . HETA C CA ORN R 402 . 22.978 125.032 38.722 1.00 15.59 . 8 13637 . . HETA C CB ORN R 402 . 21.491 124.985 39.109 1.00 9.94 . 8 13638 . . HETA C CG ORN R 402 . 20.968 126.224 39.860 1.00 13.09 . 8 13639 . . HETA C CD ORN R 402 . 19.480 126.093 40.231 1.00 18.16 . 8 13640 . . HETA N NE ORN R 402 . 18.977 127.213 41.098 1.00 5.54 . 8 13641 . . HETA C C ORN R 402 . 23.283 126.318 37.948 1.00 17.32 . 8 13642 . . HETA O O ORN R 402 . 23.859 127.258 38.548 1.00 17.89 . 8 13643 . . HETA O OXT ORN R 402 . 22.965 126.363 36.743 1.00 10.35 . 8 13644 . . HETA N N ORN R 403 . -13.845 113.533 61.076 1.00 17.05 . 8 13645 . . HETA C CA ORN R 403 . -14.692 113.477 59.844 1.00 17.20 . 8 13646 . . HETA C CB ORN R 403 . -14.331 112.230 58.996 1.00 16.30 . 8 13647 . . HETA C CG ORN R 403 . -14.320 110.885 59.742 1.00 10.18 . 8 13648 . . HETA C CD ORN R 403 . -13.807 109.773 58.862 1.00 17.13 . 8 13649 . . HETA N NE ORN R 403 . -14.288 108.440 59.302 1.00 16.57 . 8 13650 . . HETA C C ORN R 403 . -16.195 113.512 60.158 1.00 16.30 . 8 13651 . . HETA O O ORN R 403 . -16.555 113.237 61.329 1.00 10.87 . 8 13652 . . HETA O OXT ORN R 403 . -16.986 113.819 59.228 1.00 10.77 . 8 13653 . . HETA N N ORN R 404 . 51.821 155.696 59.250 1.00 12.76 . 8 13654 . . HETA C CA ORN R 404 . 50.851 155.441 58.141 1.00 13.69 . 8 13655 . . HETA C CB ORN R 404 . 51.564 155.384 56.780 1.00 11.28 . 8 13656 . . HETA C CG ORN R 404 . 52.608 154.280 56.618 1.00 10.98 . 8 13657 . . HETA C CD ORN R 404 . 53.238 154.330 55.222 1.00 14.07 . 8 13658 . . HETA N NE ORN R 404 . 54.114 153.153 54.955 1.00 12.63 . 8 13659 . . HETA C C ORN R 404 . 50.031 154.180 58.341 1.00 18.04 . 8 13660 . . HETA O O ORN R 404 . 50.356 153.414 59.274 1.00 23.86 . 8 13661 . . HETA O OXT ORN R 404 . 49.069 153.986 57.566 1.00 11.24 . 8 13662 . . HETA N N ORN R 405 . 81.894 166.373 28.396 1.00 20.74 . 8 13663 . . HETA C CA ORN R 405 . 80.984 166.496 27.211 1.00 24.15 . 8 13664 . . HETA C CB ORN R 405 . 80.192 167.829 27.246 1.00 21.20 . 8 13665 . . HETA C CG ORN R 405 . 81.035 169.111 27.195 1.00 24.80 . 8 13666 . . HETA C CD ORN R 405 . 80.208 170.341 27.503 1.00 23.54 . 8 13667 . . HETA N NE ORN R 405 . 80.970 171.591 27.327 1.00 24.10 . 8 13668 . . HETA C C ORN R 405 . 81.749 166.352 25.892 1.00 23.76 . 8 13669 . . HETA O O ORN R 405 . 82.997 166.311 25.937 1.00 20.43 . 8 13670 . . HETA O OXT ORN R 405 . 81.083 166.257 24.833 1.00 21.00 . 8 13671 . . HETA N N ORN R 406 . 60.217 198.291 50.550 1.00 28.13 . 8 13672 . . HETA C CA ORN R 406 . 58.991 198.276 49.700 1.00 25.28 . 8 13673 . . HETA C CB ORN R 406 . 58.217 196.979 49.925 1.00 16.32 . 8 13674 . . HETA C CG ORN R 406 . 57.679 196.811 51.343 1.00 17.95 . 8 13675 . . HETA C CD ORN R 406 . 56.975 195.478 51.502 1.00 14.86 . 8 13676 . . HETA N NE ORN R 406 . 56.147 195.435 52.723 1.00 12.39 . 8 13677 . . HETA C C ORN R 406 . 58.092 199.492 49.963 1.00 24.57 . 8 13678 . . HETA O O ORN R 406 . 58.299 200.196 50.976 1.00 29.08 . 8 13679 . . HETA O OXT ORN R 406 . 57.212 199.757 49.119 1.00 22.89 . 8 13680 . . HETA C C GAI R 407 . 21.406 109.765 49.002 1.00 16.91 . 9 13681 . . HETA N N1 GAI R 407 . 22.422 109.893 48.144 1.00 14.30 . 9 13682 . . HETA N N2 GAI R 407 . 21.658 109.488 50.288 1.00 12.10 . 9 13683 . . HETA N N3 GAI R 407 . 20.147 109.919 48.572 1.00 7.76 . 9 13684 . . HETA C C GAI R 408 . 3.783 115.601 58.988 1.00 5.21 . 9 13685 . . HETA N N1 GAI R 408 . 2.911 116.592 59.065 1.00 5.03 . 9 13686 . . HETA N N2 GAI R 408 . 4.766 115.507 59.868 1.00 7.61 . 9 13687 . . HETA N N3 GAI R 408 . 3.669 114.709 58.030 1.00 7.97 . 9 13688 . . HETA C C GAI R 409 . 8.099 94.836 56.401 1.00 16.12 . 9 13689 . . HETA N N1 GAI R 409 . 7.466 93.668 56.348 1.00 19.84 . 9 13690 . . HETA N N2 GAI R 409 . 8.414 95.376 57.572 1.00 9.27 . 9 13691 . . HETA N N3 GAI R 409 . 8.411 95.465 55.282 1.00 13.96 . 9 13692 . . HETA C C GAI R 410 . 75.358 164.235 44.401 1.00 7.96 . 9 13693 . . HETA N N1 GAI R 410 . 75.806 163.192 43.722 1.00 1.19 . 9 13694 . . HETA N N2 GAI R 410 . 75.786 164.431 45.627 1.00 9.94 . 9 13695 . . HETA N N3 GAI R 410 . 74.476 165.077 43.862 1.00 12.45 . 9 13696 . . HETA C C GAI R 411 . 72.022 185.070 48.219 1.00 5.85 . 9 13697 . . HETA N N1 GAI R 411 . 72.328 186.295 47.831 1.00 1.19 . 9 13698 . . HETA N N2 GAI R 411 . 72.830 184.424 49.044 1.00 12.95 . 9 13699 . . HETA N N3 GAI R 411 . 70.908 184.492 47.792 1.00 9.13 . 9 13700 . . HETA C C GAI R 412 . 61.374 170.542 59.272 1.00 7.13 . 9 13701 . . HETA N N1 GAI R 412 . 60.235 170.548 59.939 1.00 5.33 . 9 13702 . . HETA N N2 GAI R 412 . 62.492 170.961 59.851 1.00 3.98 . 9 13703 . . HETA N N3 GAI R 412 . 61.392 170.123 58.019 1.00 13.02 . 9 13704 . . HETA O O HOH . 1 . 17.198 87.011 42.814 1.00 17.99 . 10 13705 . . HETA O O HOH . 2 . 17.468 126.300 42.694 1.00 23.00 . 10 13706 . . HETA O O HOH . 3 . -12.346 106.995 59.316 1.00 15.40 . 10 13707 . . HETA O O HOH . 4 . 55.966 153.899 53.751 1.00 11.83 . 10 13708 . . HETA O O HOH . 5 . 80.106 173.029 29.125 1.00 15.41 . 10 13709 . . HETA O O HOH . 6 . 56.307 193.038 53.492 1.00 16.32 . 10 13710 . . HETA O O HOH . 7 . 15.401 78.266 42.200 1.00 63.56 . 10 13711 . . HETA O O HOH . 8 . 16.168 81.258 46.113 1.00 22.68 . 10 13712 . . HETA O O HOH . 9 . 14.682 83.448 48.023 1.00 17.19 . 10 13713 . . HETA O O HOH . 10 . 18.228 75.384 50.678 1.00 15.02 . 10 13714 . . HETA O O HOH . 11 . 12.645 81.962 40.223 1.00 19.78 . 10 13715 . . HETA O O HOH . 12 . 14.117 89.895 39.344 1.00 25.35 . 10 13716 . . HETA O O HOH . 13 . 9.826 86.305 44.802 1.00 9.82 . 10 13717 . . HETA O O HOH . 14 . 9.737 85.408 53.148 1.00 38.92 . 10 13718 . . HETA O O HOH . 16 . 34.084 99.942 49.273 1.00 12.32 . 10 13719 . . HETA O O HOH . 17 . 29.903 107.703 47.482 1.00 4.80 . 10 13720 . . HETA O O HOH . 19 . 30.804 80.377 43.052 1.00 28.19 . 10 13721 . . HETA O O HOH . 20 . 30.728 77.486 43.227 1.00 16.20 . 10 13722 . . HETA O O HOH . 21 . 31.342 76.055 46.637 1.00 13.80 . 10 13723 . . HETA O O HOH . 22 . 36.339 90.571 46.257 1.00 27.77 . 10 13724 . . HETA O O HOH . 23 . 34.149 83.751 53.492 1.00 15.74 . 10 13725 . . HETA O O HOH . 24 . 27.008 85.341 58.804 1.00 38.18 . 10 13726 . . HETA O O HOH . 25 . 21.712 73.074 29.863 1.00 75.39 . 10 13727 . . HETA O O HOH . 26 . 11.512 93.543 43.467 1.00 1.19 . 10 13728 . . HETA O O HOH . 27 . 12.167 95.665 41.943 1.00 1.19 . 10 13729 . . HETA O O HOH . 28 . 28.825 102.728 29.445 1.00 35.18 . 10 13730 . . HETA O O HOH . 29 . 27.278 78.724 28.539 1.00 26.46 . 10 13731 . . HETA O O HOH . 30 . 14.251 86.840 37.179 1.00 5.36 . 10 13732 . . HETA O O HOH . 31 . 15.685 90.213 36.322 1.00 17.52 . 10 13733 . . HETA O O HOH . 32 . 14.481 89.058 34.094 1.00 9.10 . 10 13734 . . HETA O O HOH . 33 . 38.670 91.512 43.687 1.00 32.10 . 10 13735 . . HETA O O HOH . 34 . 18.069 77.493 35.462 1.00 19.63 . 10 13736 . . HETA O O HOH . 35 . 24.328 129.742 38.023 1.00 7.33 . 10 13737 . . HETA O O HOH . 36 . 23.985 127.055 41.840 1.00 12.89 . 10 13738 . . HETA O O HOH . 37 . 23.710 123.717 43.080 1.00 14.46 . 10 13739 . . HETA O O HOH . 38 . 31.124 129.384 43.075 1.00 3.96 . 10 13740 . . HETA O O HOH . 39 . 20.325 126.667 36.017 1.00 3.78 . 10 13741 . . HETA O O HOH . 40 . 13.807 124.308 40.045 1.00 11.15 . 10 13742 . . HETA O O HOH . 41 . 20.287 120.373 38.699 1.00 33.04 . 10 13743 . . HETA O O HOH . 42 . 26.612 117.180 43.724 1.00 49.36 . 10 13744 . . HETA O O HOH . 44 . 9.209 129.617 62.803 1.00 28.26 . 10 13745 . . HETA O O HOH . 45 . 3.108 123.716 62.914 1.00 3.99 . 10 13746 . . HETA O O HOH . 47 . 21.008 139.783 48.682 1.00 13.71 . 10 13747 . . HETA O O HOH . 48 . 23.016 141.212 47.315 1.00 1.19 . 10 13748 . . HETA O O HOH . 49 . 25.584 141.185 49.130 1.00 12.66 . 10 13749 . . HETA O O HOH . 50 . 14.406 137.455 58.966 1.00 12.81 . 10 13750 . . HETA O O HOH . 51 . 24.420 136.144 58.680 1.00 26.21 . 10 13751 . . HETA O O HOH . 52 . 27.257 127.653 58.483 1.00 11.18 . 10 13752 . . HETA O O HOH . 53 . 18.473 142.547 31.271 1.00 7.39 . 10 13753 . . HETA O O HOH . 54 . 13.706 118.384 42.362 1.00 1.19 . 10 13754 . . HETA O O HOH . 55 . 10.853 118.464 42.880 1.00 14.46 . 10 13755 . . HETA O O HOH . 56 . -4.820 132.996 47.997 1.00 15.56 . 10 13756 . . HETA O O HOH . 57 . 11.837 144.938 37.235 1.00 37.03 . 10 13757 . . HETA O O HOH . 58 . 14.401 126.537 37.476 1.00 9.34 . 10 13758 . . HETA O O HOH . 59 . 11.119 126.453 38.424 1.00 5.85 . 10 13759 . . HETA O O HOH . 60 . 10.825 127.112 35.808 1.00 24.31 . 10 13760 . . HETA O O HOH . 61 . 11.883 139.802 59.177 1.00 16.74 . 10 13761 . . HETA O O HOH . 62 . 19.474 134.237 34.736 1.00 40.84 . 10 13762 . . HETA O O HOH . 63 . -18.818 112.540 62.295 1.00 7.89 . 10 13763 . . HETA O O HOH . 64 . -14.576 111.936 63.333 1.00 11.49 . 10 13764 . . HETA O O HOH . 65 . -10.881 112.898 62.504 1.00 12.70 . 10 13765 . . HETA O O HOH . 66 . -16.677 115.131 70.018 1.00 24.03 . 10 13766 . . HETA O O HOH . 67 . -17.028 112.132 57.136 1.00 11.61 . 10 13767 . . HETA O O HOH . 68 . -11.672 106.738 54.286 1.00 31.62 . 10 13768 . . HETA O O HOH . 69 . -10.714 113.887 55.538 1.00 22.88 . 10 13769 . . HETA O O HOH . 70 . -6.043 118.206 61.913 1.00 69.37 . 10 13770 . . HETA O O HOH . 72 . -0.523 90.672 69.077 1.00 30.37 . 10 13771 . . HETA O O HOH . 73 . 4.533 89.293 62.020 1.00 20.43 . 10 13772 . . HETA O O HOH . 75 . -19.069 100.442 70.797 1.00 2.76 . 10 13773 . . HETA O O HOH . 76 . -21.249 102.010 71.995 1.00 8.97 . 10 13774 . . HETA O O HOH . 77 . -20.463 103.402 75.033 1.00 5.92 . 10 13775 . . HETA O O HOH . 78 . -10.082 91.940 72.098 1.00 4.66 . 10 13776 . . HETA O O HOH . 79 . -11.388 100.105 79.068 1.00 53.70 . 10 13777 . . HETA O O HOH . 80 . -4.691 106.923 76.282 1.00 1.19 . 10 13778 . . HETA O O HOH . 81 . -31.847 104.772 58.701 1.00 3.03 . 10 13779 . . HETA O O HOH . 82 . -6.149 108.155 53.325 1.00 1.91 . 10 13780 . . HETA O O HOH . 83 . -5.553 105.819 51.939 1.00 10.26 . 10 13781 . . HETA O O HOH . 84 . -10.496 84.390 51.352 1.00 10.50 . 10 13782 . . HETA O O HOH . 85 . -29.771 98.141 59.624 1.00 29.33 . 10 13783 . . HETA O O HOH . 86 . -15.713 106.937 53.935 1.00 30.95 . 10 13784 . . HETA O O HOH . 87 . -14.216 103.814 52.525 1.00 12.40 . 10 13785 . . HETA O O HOH . 88 . -16.234 104.560 50.931 1.00 45.22 . 10 13786 . . HETA O O HOH . 89 . -11.651 89.064 72.255 1.00 25.92 . 10 13787 . . HETA O O HOH . 90 . -24.119 107.904 58.746 1.00 8.92 . 10 13788 . . HETA O O HOH . 91 . 49.403 150.790 59.622 1.00 10.84 . 10 13789 . . HETA O O HOH . 92 . 53.453 153.588 59.989 1.00 7.61 . 10 13790 . . HETA O O HOH . 93 . 54.823 156.312 60.055 1.00 7.45 . 10 13791 . . HETA O O HOH . 94 . 53.089 150.565 67.176 1.00 5.15 . 10 13792 . . HETA O O HOH . 95 . 48.800 154.050 54.975 1.00 11.98 . 10 13793 . . HETA O O HOH . 96 . 54.292 156.224 49.523 1.00 24.09 . 10 13794 . . HETA O O HOH . 97 . 51.807 159.845 55.873 1.00 32.87 . 10 13795 . . HETA O O HOH . 98 . 54.770 163.054 62.745 1.00 15.38 . 10 13796 . . HETA O O HOH . 100 . 78.105 149.664 49.113 1.00 68.39 . 10 13797 . . HETA O O HOH . 101 . 79.198 156.143 45.444 1.00 13.42 . 10 13798 . . HETA O O HOH . 103 . 60.702 140.650 59.003 1.00 10.71 . 10 13799 . . HETA O O HOH . 104 . 59.158 139.412 60.880 1.00 1.58 . 10 13800 . . HETA O O HOH . 105 . 59.953 139.176 63.959 1.00 13.23 . 10 13801 . . HETA O O HOH . 106 . 72.259 142.523 54.981 1.00 1.19 . 10 13802 . . HETA O O HOH . 107 . 69.962 143.273 65.187 1.00 16.82 . 10 13803 . . HETA O O HOH . 108 . 68.776 152.758 67.259 1.00 21.27 . 10 13804 . . HETA O O HOH . 109 . 44.020 138.256 51.842 1.00 1.19 . 10 13805 . . HETA O O HOH . 110 . 56.649 161.611 50.028 1.00 11.32 . 10 13806 . . HETA O O HOH . 111 . 57.742 161.602 47.443 1.00 4.73 . 10 13807 . . HETA O O HOH . 112 . 66.856 147.281 33.675 1.00 5.24 . 10 13808 . . HETA O O HOH . 113 . 50.793 136.200 47.922 1.00 32.73 . 10 13809 . . HETA O O HOH . 114 . 51.305 154.066 49.524 1.00 26.23 . 10 13810 . . HETA O O HOH . 115 . 53.965 154.015 46.627 1.00 4.97 . 10 13811 . . HETA O O HOH . 116 . 50.909 153.743 45.768 1.00 29.44 . 10 13812 . . HETA O O HOH . 117 . 73.303 139.858 52.664 1.00 14.70 . 10 13813 . . HETA O O HOH . 118 . 47.586 145.893 53.816 1.00 4.66 . 10 13814 . . HETA O O HOH . 119 . 84.282 167.081 23.766 1.00 18.70 . 10 13815 . . HETA O O HOH . 120 . 84.430 168.024 28.354 1.00 22.68 . 10 13816 . . HETA O O HOH . 121 . 82.707 167.059 31.037 1.00 4.17 . 10 13817 . . HETA O O HOH . 122 . 91.415 164.782 27.970 1.00 18.44 . 10 13818 . . HETA O O HOH . 123 . 79.122 168.210 24.063 1.00 18.96 . 10 13819 . . HETA O O HOH . 124 . 75.041 173.623 28.387 1.00 8.10 . 10 13820 . . HETA O O HOH . 125 . 76.706 166.037 29.482 1.00 15.28 . 10 13821 . . HETA O O HOH . 126 . 80.465 162.080 35.768 1.00 21.81 . 10 13822 . . HETA O O HOH . 128 . 86.382 189.280 42.930 1.00 31.98 . 10 13823 . . HETA O O HOH . 129 . 78.043 191.182 45.655 1.00 31.53 . 10 13824 . . HETA O O HOH . 131 . 93.414 179.284 25.835 1.00 8.03 . 10 13825 . . HETA O O HOH . 132 . 94.858 178.234 23.909 1.00 5.77 . 10 13826 . . HETA O O HOH . 133 . 97.652 176.530 25.437 1.00 19.81 . 10 13827 . . HETA O O HOH . 134 . 91.963 187.948 34.700 1.00 16.42 . 10 13828 . . HETA O O HOH . 135 . 98.675 179.517 35.586 1.00 32.47 . 10 13829 . . HETA O O HOH . 136 . 94.352 172.928 40.816 1.00 20.89 . 10 13830 . . HETA O O HOH . 137 . 85.451 175.181 10.340 1.00 17.78 . 10 13831 . . HETA O O HOH . 138 . 72.851 171.817 33.716 1.00 7.89 . 10 13832 . . HETA O O HOH . 139 . 71.230 173.971 33.883 1.00 1.19 . 10 13833 . . HETA O O HOH . 140 . 72.171 195.099 28.852 1.00 45.07 . 10 13834 . . HETA O O HOH . 141 . 85.078 181.990 13.047 1.00 18.96 . 10 13835 . . HETA O O HOH . 142 . 75.594 173.039 24.184 1.00 9.24 . 10 13836 . . HETA O O HOH . 143 . 74.340 176.014 26.133 1.00 20.29 . 10 13837 . . HETA O O HOH . 144 . 73.191 175.189 23.631 1.00 23.80 . 10 13838 . . HETA O O HOH . 145 . 91.965 193.525 33.406 1.00 30.39 . 10 13839 . . HETA O O HOH . 146 . 83.127 172.391 17.609 1.00 22.50 . 10 13840 . . HETA O O HOH . 147 . 56.365 202.202 52.074 1.00 24.55 . 10 13841 . . HETA O O HOH . 148 . 60.033 198.733 53.263 1.00 14.45 . 10 13842 . . HETA O O HOH . 149 . 61.896 196.579 52.269 1.00 33.76 . 10 13843 . . HETA O O HOH . 150 . 63.545 205.010 56.445 1.00 14.04 . 10 13844 . . HETA O O HOH . 151 . 54.770 198.155 48.358 1.00 11.71 . 10 13845 . . HETA O O HOH . 152 . 53.932 190.124 49.964 1.00 9.34 . 10 13846 . . HETA O O HOH . 153 . 60.172 194.267 46.798 1.00 4.80 . 10 13847 . . HETA O O HOH . 154 . 68.278 194.598 48.973 1.00 3.16 . 10 13848 . . HETA O O HOH . 156 . 58.874 180.249 71.441 1.00 10.79 . 10 13849 . . HETA O O HOH . 157 . 57.835 172.507 67.292 1.00 17.60 . 10 13850 . . HETA O O HOH . 159 . 53.984 199.703 66.565 1.00 11.88 . 10 13851 . . HETA O O HOH . 160 . 53.602 202.661 66.654 1.00 17.54 . 10 13852 . . HETA O O HOH . 161 . 56.074 204.210 68.314 1.00 29.08 . 10 13853 . . HETA O O HOH . 162 . 54.982 189.575 72.961 1.00 1.19 . 10 13854 . . HETA O O HOH . 163 . 63.156 197.286 72.882 1.00 17.55 . 10 13855 . . HETA O O HOH . 164 . 69.403 194.790 66.752 1.00 22.92 . 10 13856 . . HETA O O HOH . 165 . 42.187 206.678 54.720 1.00 24.36 . 10 13857 . . HETA O O HOH . 166 . 58.899 186.589 48.269 1.00 21.48 . 10 13858 . . HETA O O HOH . 167 . 57.067 184.698 48.416 1.00 1.19 . 10 13859 . . HETA O O HOH . 168 . 40.522 177.094 61.324 1.00 14.85 . 10 13860 . . HETA O O HOH . 169 . 39.991 201.310 59.478 1.00 19.23 . 10 13861 . . HETA O O HOH . 170 . 52.104 193.259 49.085 1.00 5.04 . 10 13862 . . HETA O O HOH . 171 . 50.253 190.141 50.384 1.00 18.83 . 10 13863 . . HETA O O HOH . 172 . 48.663 191.404 48.532 1.00 17.82 . 10 13864 . . HETA O O HOH . 173 . 52.458 189.162 74.957 1.00 20.22 . 10 13865 . . HETA O O HOH . 174 . 55.591 77.698 88.230 1.00 74.50 . 10 13866 . . HETA O O HOH . 175 . 61.784 196.741 48.521 1.00 25.74 . 10 13867 . . HETA O O HOH . 176 . 46.033 181.590 50.542 1.00 17.59 . 10 13868 . . HETA O O HOH . 177 . 43.928 180.162 46.530 1.00 31.59 . 10 13869 . . HETA O O HOH . 178 . 42.681 182.302 43.556 1.00 26.29 . 10 13870 . . HETA O O HOH . 179 . 39.305 187.343 55.786 1.00 18.72 . 10 13871 . . HETA O O HOH . 180 . 50.574 185.548 42.338 1.00 15.76 . 10 13872 . . HETA O O HOH . 181 . 52.479 187.175 43.250 1.00 15.26 . 10 13873 . . HETA O O HOH . 182 . 51.336 196.993 46.750 1.00 40.48 . 10 13874 . . HETA O O HOH . 183 . 62.736 189.344 42.239 1.00 14.12 . 10 13875 . . HETA O O HOH . 184 . 57.691 205.115 58.966 1.00 12.42 . 10 13876 . . HETA O O HOH . 185 . 55.548 206.761 58.770 1.00 12.59 . 10 13877 . . HETA O O HOH . 186 . 63.292 202.755 69.014 1.00 18.34 . 10 13878 #################### # # # DATABASE_2 # # # #################### _database_2.database_id PDB _database_2.database_code 4CEV #################### # # # DATABASE_PDB_REV # # # #################### loop_ _database_PDB_rev.date_original _database_PDB_rev.num _database_PDB_rev.date _database_PDB_rev.mod_type _database_PDB_rev.status _database_PDB_rev.replaced_by _database_PDB_rev.replaces 1999-03-15 2 1999-05-18 3 . . . 1999-03-15 1 1999-04-16 0 . . . loop_ _database_PDB_rev_record.rev_num _database_PDB_rev_record.details _database_PDB_rev_record.type 2 4CEV BIOMT #################### # # # STRUCT_BIOL # # # #################### loop_ _struct_biol.id _struct_biol.details 4CEV 'HYDROLASE ' A . B . C . D . E . F . loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry _struct_biol_gen.details 4CEV A 1_555 . 4CEV B 1_555 . 4CEV C 1_555 . 4CEV D 1_555 . 4CEV E 1_555 . 4CEV F 1_555 . 4CEV MN 1_555 . 4CEV ORN 1_555 . 4CEV GAI 1_555 . 4CEV HOH 1_555 . A A 1_555 . B B 1_555 . C C 1_555 . D D 1_555 . E E 1_555 . F F 1_555 . ############################## # # # STRUCT_CONN_TYPE # # # ############################## loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference . 'unknown bond type from PDB entry' ? saltbr 'salt bridge from PDB entry' ? hydrog 'hydrogen bond from PDB entry' ? ############################## # # # STRUCT_CONN # # # ############################## loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr1_label_alt_id _struct_conn.ptnr1_role _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ptnr2_label_alt_id _struct_conn.ptnr2_role _struct_conn.ptnr2_symmetry _struct_conn.pdb2cif_ptnr1_atom_site_id _struct_conn.ptnr1_label_seq_id _struct_conn.pdb2cif_ptnr2_atom_site_id _struct_conn.ptnr2_label_seq_id 1 . HIS A 99 ND1 . . . MN A 300 MN . . . 752 99 13615 . 2 . ASP A 122 OD1 . . . MN A 301 MN . . . 933 122 13616 . 3 . ASP A 122 OD2 . . . MN A 300 MN . . . 934 122 13615 . 4 . HIS A 124 ND1 . . . MN A 301 MN . . . 946 124 13616 . 5 . ASP A 126 OD2 . . . MN A 300 MN . . . 961 126 13615 . 6 . ASP A 226 OD2 . . . MN A 300 MN . . . 1731 226 13615 . 7 . ASP A 226 OD2 . . . MN A 301 MN . . . 1731 226 13616 . 8 . ASP A 228 OD1 . . . MN A 301 MN . . . 1746 228 13616 . 9 . ASP A 228 OD2 . . . MN A 301 MN . . . 1747 228 13616 . 10 . HIS B 99 ND1 . . . MN B 300 MN . . . 3021 99 13617 . 11 . ASP B 122 OD1 . . . MN B 301 MN . . . 3202 122 13618 . 12 . ASP B 122 OD2 . . . MN B 300 MN . . . 3203 122 13617 . 13 . HIS B 124 ND1 . . . MN B 301 MN . . . 3215 124 13618 . 14 . ASP B 126 OD2 . . . MN B 300 MN . . . 3230 126 13617 . 15 . ASP B 226 OD2 . . . MN B 300 MN . . . 4000 226 13617 . 16 . ASP B 226 OD2 . . . MN B 301 MN . . . 4000 226 13618 . 17 . ASP B 228 OD1 . . . MN B 301 MN . . . 4015 228 13618 . 18 . ASP B 228 OD2 . . . MN B 301 MN . . . 4016 228 13618 . 19 . HIS C 99 ND1 . . . MN C 300 MN . . . 5290 99 13619 . 20 . ASP C 122 OD1 . . . MN C 301 MN . . . 5471 122 13620 . 21 . ASP C 122 OD2 . . . MN C 300 MN . . . 5472 122 13619 . 22 . HIS C 124 ND1 . . . MN C 301 MN . . . 5484 124 13620 . 23 . ASP C 126 OD2 . . . MN C 300 MN . . . 5499 126 13619 . 24 . ASP C 226 OD2 . . . MN C 300 MN . . . 6269 226 13619 . 25 . ASP C 226 OD2 . . . MN C 301 MN . . . 6269 226 13620 . 26 . ASP C 228 OD1 . . . MN C 301 MN . . . 6284 228 13620 . 27 . ASP C 228 OD2 . . . MN C 301 MN . . . 6285 228 13620 . 28 . HIS D 99 ND1 . . . MN D 300 MN . . . 7559 99 13621 . 29 . ASP D 122 OD1 . . . MN D 301 MN . . . 7740 122 13622 . 30 . ASP D 122 OD2 . . . MN D 300 MN . . . 7741 122 13621 . 31 . HIS D 124 ND1 . . . MN D 301 MN . . . 7753 124 13622 . 32 . ASP D 126 OD2 . . . MN D 300 MN . . . 7768 126 13621 . 33 . ASP D 226 OD2 . . . MN D 300 MN . . . 8538 226 13621 . 34 . ASP D 226 OD2 . . . MN D 301 MN . . . 8538 226 13622 . 35 . ASP D 228 OD1 . . . MN D 301 MN . . . 8553 228 13622 . 36 . ASP D 228 OD2 . . . MN D 301 MN . . . 8554 228 13622 . 37 . HIS E 99 ND1 . . . MN E 300 MN . . . 9828 99 13623 . 38 . ASP E 122 OD1 . . . MN E 301 MN . . . 10009 122 13624 . 39 . ASP E 122 OD2 . . . MN E 300 MN . . . 10010 122 13623 . 40 . HIS E 124 ND1 . . . MN E 301 MN . . . 10022 124 13624 . 41 . ASP E 126 OD2 . . . MN E 300 MN . . . 10037 126 13623 . 42 . ASP E 226 OD2 . . . MN E 300 MN . . . 10807 226 13623 . 43 . ASP E 226 OD2 . . . MN E 301 MN . . . 10807 226 13624 . 44 . ASP E 228 OD1 . . . MN E 301 MN . . . 10822 228 13624 . 45 . ASP E 228 OD2 . . . MN E 301 MN . . . 10823 228 13624 . 46 . HIS F 99 ND1 . . . MN F 300 MN . . . 12097 99 13625 . 47 . ASP F 122 OD1 . . . MN F 301 MN . . . 12278 122 13626 . 48 . ASP F 122 OD2 . . . MN F 300 MN . . . 12279 122 13625 . 49 . HIS F 124 ND1 . . . MN F 301 MN . . . 12291 124 13626 . 50 . ASP F 126 OD2 . . . MN F 300 MN . . . 12306 126 13625 . 51 . ASP F 226 OD2 . . . MN F 300 MN . . . 13076 226 13625 . 52 . ASP F 226 OD2 . . . MN F 301 MN . . . 13076 226 13626 . 53 . ASP F 228 OD1 . . . MN F 301 MN . . . 13091 228 13626 . 54 . ASP F 228 OD2 . . . MN F 301 MN . . . 13092 228 13626 . 55 . HOH . 1 O . . . MN A 300 MN . . . 13705 . 13615 . 56 . HOH . 1 O . . . MN A 301 MN . . . 13705 . 13616 . 57 . HOH . 2 O . . . MN B 300 MN . . . 13706 . 13617 . 58 . HOH . 2 O . . . MN B 301 MN . . . 13706 . 13618 . 59 . HOH . 3 O . . . MN C 300 MN . . . 13707 . 13619 . 60 . HOH . 3 O . . . MN C 301 MN . . . 13707 . 13620 . 61 . HOH . 4 O . . . MN D 300 MN . . . 13708 . 13621 . 62 . HOH . 4 O . . . MN D 301 MN . . . 13708 . 13622 . 63 . HOH . 5 O . . . MN E 300 MN . . . 13709 . 13623 . 64 . HOH . 5 O . . . MN E 301 MN . . . 13709 . 13624 . 65 . HOH . 6 O . . . MN F 300 MN . . . 13710 . 13625 . 66 . HOH . 6 O . . . MN F 301 MN . . . 13710 . 13626 . 67 . ORN R 401 CA . . . ORN R 401 N . . . 13628 . 13627 . 68 . ORN R 401 CA . . . ORN R 401 CB . . . 13628 . 13629 . 69 . ORN R 401 C . . . ORN R 401 CA . . . 13633 . 13628 . 70 . ORN R 401 CB . . . ORN R 401 CG . . . 13629 . 13630 . 71 . ORN R 401 CD . . . ORN R 401 CG . . . 13631 . 13630 . 72 . ORN R 401 CD . . . ORN R 401 NE . . . 13631 . 13632 . 73 . ORN R 401 C . . . ORN R 401 O . . . 13633 . 13634 . 74 . ORN R 401 C . . . ORN R 401 OXT . . . 13633 . 13635 . 75 . ORN R 402 CA . . . ORN R 402 N . . . 13637 . 13636 . 76 . ORN R 402 CA . . . ORN R 402 CB . . . 13637 . 13638 . 77 . ORN R 402 C . . . ORN R 402 CA . . . 13642 . 13637 . 78 . ORN R 402 CB . . . ORN R 402 CG . . . 13638 . 13639 . 79 . ORN R 402 CD . . . ORN R 402 CG . . . 13640 . 13639 . 80 . ORN R 402 CD . . . ORN R 402 NE . . . 13640 . 13641 . 81 . ORN R 402 C . . . ORN R 402 O . . . 13642 . 13643 . 82 . ORN R 402 C . . . ORN R 402 OXT . . . 13642 . 13644 . 83 . ORN R 403 CA . . . ORN R 403 N . . . 13646 . 13645 . 84 . ORN R 403 CA . . . ORN R 403 CB . . . 13646 . 13647 . 85 . ORN R 403 C . . . ORN R 403 CA . . . 13651 . 13646 . 86 . ORN R 403 CB . . . ORN R 403 CG . . . 13647 . 13648 . 87 . ORN R 403 CD . . . ORN R 403 CG . . . 13649 . 13648 . 88 . ORN R 403 CD . . . ORN R 403 NE . . . 13649 . 13650 . 89 . ORN R 403 C . . . ORN R 403 O . . . 13651 . 13652 . 90 . ORN R 403 C . . . ORN R 403 OXT . . . 13651 . 13653 . 91 . ORN R 404 CA . . . ORN R 404 N . . . 13655 . 13654 . 92 . ORN R 404 CA . . . ORN R 404 CB . . . 13655 . 13656 . 93 . ORN R 404 C . . . ORN R 404 CA . . . 13660 . 13655 . 94 . ORN R 404 CB . . . ORN R 404 CG . . . 13656 . 13657 . 95 . ORN R 404 CD . . . ORN R 404 CG . . . 13658 . 13657 . 96 . ORN R 404 CD . . . ORN R 404 NE . . . 13658 . 13659 . 97 . ORN R 404 C . . . ORN R 404 O . . . 13660 . 13661 . 98 . ORN R 404 C . . . ORN R 404 OXT . . . 13660 . 13662 . 99 . ORN R 405 CA . . . ORN R 405 N . . . 13664 . 13663 . 100 . ORN R 405 CA . . . ORN R 405 CB . . . 13664 . 13665 . 101 . ORN R 405 C . . . ORN R 405 CA . . . 13669 . 13664 . 102 . ORN R 405 CB . . . ORN R 405 CG . . . 13665 . 13666 . 103 . ORN R 405 CD . . . ORN R 405 CG . . . 13667 . 13666 . 104 . ORN R 405 CD . . . ORN R 405 NE . . . 13667 . 13668 . 105 . ORN R 405 C . . . ORN R 405 O . . . 13669 . 13670 . 106 . ORN R 405 C . . . ORN R 405 OXT . . . 13669 . 13671 . 107 . ORN R 406 CA . . . ORN R 406 N . . . 13673 . 13672 . 108 . ORN R 406 CA . . . ORN R 406 CB . . . 13673 . 13674 . 109 . ORN R 406 C . . . ORN R 406 CA . . . 13678 . 13673 . 110 . ORN R 406 CB . . . ORN R 406 CG . . . 13674 . 13675 . 111 . ORN R 406 CD . . . ORN R 406 CG . . . 13676 . 13675 . 112 . ORN R 406 CD . . . ORN R 406 NE . . . 13676 . 13677 . 113 . ORN R 406 C . . . ORN R 406 O . . . 13678 . 13679 . 114 . ORN R 406 C . . . ORN R 406 OXT . . . 13678 . 13680 . 115 . GAI R 407 C . . . GAI R 407 N1 . . . 13681 . 13682 . 116 . GAI R 407 C . . . GAI R 407 N2 . . . 13681 . 13683 . 117 . GAI R 407 C . . . GAI R 407 N3 . . . 13681 . 13684 . 118 . GAI R 408 C . . . GAI R 408 N1 . . . 13685 . 13686 . 119 . GAI R 408 C . . . GAI R 408 N2 . . . 13685 . 13687 . 120 . GAI R 408 C . . . GAI R 408 N3 . . . 13685 . 13688 . 121 . GAI R 409 C . . . GAI R 409 N1 . . . 13689 . 13690 . 122 . GAI R 409 C . . . GAI R 409 N2 . . . 13689 . 13691 . 123 . GAI R 409 C . . . GAI R 409 N3 . . . 13689 . 13692 . 124 . GAI R 410 C . . . GAI R 410 N1 . . . 13693 . 13694 . 125 . GAI R 410 C . . . GAI R 410 N2 . . . 13693 . 13695 . 126 . GAI R 410 C . . . GAI R 410 N3 . . . 13693 . 13696 . 127 . GAI R 411 C . . . GAI R 411 N1 . . . 13697 . 13698 . 128 . GAI R 411 C . . . GAI R 411 N2 . . . 13697 . 13699 . 129 . GAI R 411 C . . . GAI R 411 N3 . . . 13697 . 13700 . 130 . GAI R 412 C . . . GAI R 412 N1 . . . 13701 . 13702 . 131 . GAI R 412 C . . . GAI R 412 N2 . . . 13701 . 13703 . 132 . GAI R 412 C . . . GAI R 412 N3 . . . 13701 . 13704 . 133 . HIS A 99 ND1 . . . MN A 300 MN . . . . 99 . . 134 . ASP A 126 OD2 . . . MN A 300 MN . . . . 126 . . 135 . ASP A 122 OD2 . . . MN A 300 MN . . . . 122 . . 136 . ASP A 226 OD2 . . . MN A 300 MN . . . . 226 . . 137 . HOH * 1 O . . . MN A 300 MN . . . . . . . 138 . HIS A 124 ND1 . . . MN A 301 MN . . . . 124 . . 139 . ASP A 226 OD2 . . . MN A 301 MN . . . . 226 . . 140 . ASP A 122 OD1 . . . MN A 301 MN . . . . 122 . . 141 . ASP A 228 OD1 . . . MN A 301 MN . . . . 228 . . 142 . ASP A 228 OD2 . . . MN A 301 MN . . . . 228 . . 143 . HOH * 1 O . . . MN A 301 MN . . . . . . . 144 . HIS B 99 ND1 . . . MN B 300 MN . . . . 99 . . 145 . ASP B 126 OD2 . . . MN B 300 MN . . . . 126 . . 146 . ASP B 122 OD2 . . . MN B 300 MN . . . . 122 . . 147 . ASP B 226 OD2 . . . MN B 300 MN . . . . 226 . . 148 . HOH * 2 O . . . MN B 300 MN . . . . . . . 149 . HIS B 124 ND1 . . . MN B 301 MN . . . . 124 . . 150 . ASP B 226 OD2 . . . MN B 301 MN . . . . 226 . . 151 . ASP B 122 OD1 . . . MN B 301 MN . . . . 122 . . 152 . ASP B 228 OD1 . . . MN B 301 MN . . . . 228 . . 153 . ASP B 228 OD2 . . . MN B 301 MN . . . . 228 . . 154 . HOH * 2 O . . . MN B 301 MN . . . . . . . 155 . HIS C 99 ND1 . . . MN C 300 MN . . . . 99 . . 156 . ASP C 126 OD2 . . . MN C 300 MN . . . . 126 . . 157 . ASP C 122 OD2 . . . MN C 300 MN . . . . 122 . . 158 . ASP C 226 OD2 . . . MN C 300 MN . . . . 226 . . 159 . HOH * 3 O . . . MN C 300 MN . . . . . . . 160 . HIS C 124 ND1 . . . MN C 301 MN . . . . 124 . . 161 . ASP C 226 OD2 . . . MN C 301 MN . . . . 226 . . 162 . ASP C 122 OD1 . . . MN C 301 MN . . . . 122 . . 163 . ASP C 228 OD1 . . . MN C 301 MN . . . . 228 . . 164 . ASP C 228 OD2 . . . MN C 301 MN . . . . 228 . . 165 . HOH * 3 O . . . MN C 301 MN . . . . . . . 166 . HIS D 99 ND1 . . . MN D 300 MN . . . . 99 . . 167 . ASP D 126 OD2 . . . MN D 300 MN . . . . 126 . . 168 . ASP D 122 OD2 . . . MN D 300 MN . . . . 122 . . 169 . ASP D 226 OD2 . . . MN D 300 MN . . . . 226 . . 170 . HOH * 4 O . . . MN D 300 MN . . . . . . . 171 . HIS D 124 ND1 . . . MN D 301 MN . . . . 124 . . 172 . ASP D 226 OD2 . . . MN D 301 MN . . . . 226 . . 173 . ASP D 122 OD1 . . . MN D 301 MN . . . . 122 . . 174 . ASP D 228 OD1 . . . MN D 301 MN . . . . 228 . . 175 . ASP D 228 OD2 . . . MN D 301 MN . . . . 228 . . 176 . HOH * 4 O . . . MN D 301 MN . . . . . . . 177 . HIS E 99 ND1 . . . MN E 300 MN . . . . 99 . . 178 . ASP E 126 OD2 . . . MN E 300 MN . . . . 126 . . 179 . ASP E 122 OD2 . . . MN E 300 MN . . . . 122 . . 180 . ASP E 226 OD2 . . . MN E 300 MN . . . . 226 . . 181 . HOH * 5 O . . . MN E 300 MN . . . . . . . 182 . HIS E 124 ND1 . . . MN E 301 MN . . . . 124 . . 183 . ASP E 226 OD2 . . . MN E 301 MN . . . . 226 . . 184 . ASP E 122 OD1 . . . MN E 301 MN . . . . 122 . . 185 . ASP E 228 OD1 . . . MN E 301 MN . . . . 228 . . 186 . ASP E 228 OD2 . . . MN E 301 MN . . . . 228 . . 187 . HOH * 5 O . . . MN E 301 MN . . . . . . . 188 . HIS F 99 ND1 . . . MN F 300 MN . . . . 99 . . 189 . ASP F 126 OD2 . . . MN F 300 MN . . . . 126 . . 190 . ASP F 122 OD2 . . . MN F 300 MN . . . . 122 . . 191 . ASP F 226 OD2 . . . MN F 300 MN . . . . 226 . . 192 . HOH * 6 O . . . MN F 300 MN . . . . . . . 193 . HIS F 124 ND1 . . . MN F 301 MN . . . . 124 . . 194 . ASP F 226 OD2 . . . MN F 301 MN . . . . 226 . . 195 . ASP F 122 OD1 . . . MN F 301 MN . . . . 122 . . 196 . ASP F 228 OD1 . . . MN F 301 MN . . . . 228 . . 197 . ASP F 228 OD2 . . . MN F 301 MN . . . . 228 . . #################### # # # STRUCT_CONF # # # #################### loop_ _struct_conf_type.id _struct_conf_type.criteria _struct_conf_type.reference HELX_RH_3T_P 'From PDB' . HELX_RH_AL_P 'From PDB' . loop_ _struct_conf.id _struct_conf.conf_type_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_auth_seq_id _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_auth_seq_id _struct_conf.details _struct_conf.beg_label_seq_id _struct_conf.end_label_seq_id helix_1 HELX_RH_3T_P VAL A 20 TYR A 29 'RIGHT-HANDED 3/10 HELIX' 20 29 helix_2 HELX_RH_AL_P VAL A 32 ARG A 38 'RIGHT-HANDED ALPHA HELIX' 32 38 helix_3 HELX_RH_AL_P LEU A 68 GLN A 87 'RIGHT-HANDED ALPHA HELIX' 68 87 helix_4 HELX_RH_3T_P HIS A 99 HIS A 112 'RIGHT-HANDED 3/10 HELIX' 99 112 helix_5 HELX_RH_3T_P ILE A 138 GLY A 140 'RIGHT-HANDED 3/10 HELIX' 138 140 helix_6 HELX_RH_AL_P PRO A 142 SER A 146 'RIGHT-HANDED ALPHA HELIX' 142 146 helix_7 HELX_RH_AL_P PRO A 152 THR A 155 'RIGHT-HANDED ALPHA HELIX' 152 155 helix_8 HELX_RH_3T_P PRO A 166 HIS A 168 'RIGHT-HANDED 3/10 HELIX' 166 168 helix_9 HELX_RH_AL_P GLU A 179 LYS A 188 'RIGHT-HANDED ALPHA HELIX' 179 188 helix_10 HELX_RH_AL_P MET A 195 LEU A 201 'RIGHT-HANDED ALPHA HELIX' 195 201 helix_11 HELX_RH_AL_P MET A 203 LYS A 215 'RIGHT-HANDED ALPHA HELIX' 203 215 helix_12 HELX_RH_3T_P LEU A 227 GLY A 229 'RIGHT-HANDED 3/10 HELIX' 227 229 helix_13 HELX_RH_AL_P TYR A 248 ALA A 261 'RIGHT-HANDED ALPHA HELIX' 248 261 helix_14 HELX_RH_3T_P PRO A 274 LEU A 276 'RIGHT-HANDED 3/10 HELIX' 274 276 helix_15 HELX_RH_AL_P LYS A 281 LEU A 293 'RIGHT-HANDED ALPHA HELIX' 281 293 helix_16 HELX_RH_3T_P VAL B 20 TYR B 29 'RIGHT-HANDED 3/10 HELIX' 20 29 helix_17 HELX_RH_AL_P VAL B 32 LEU B 39 'RIGHT-HANDED ALPHA HELIX' 32 39 helix_18 HELX_RH_AL_P LEU B 68 GLN B 87 'RIGHT-HANDED ALPHA HELIX' 68 87 helix_19 HELX_RH_3T_P HIS B 99 HIS B 112 'RIGHT-HANDED 3/10 HELIX' 99 112 helix_20 HELX_RH_3T_P ILE B 138 GLY B 140 'RIGHT-HANDED 3/10 HELIX' 138 140 helix_21 HELX_RH_AL_P PRO B 142 SER B 146 'RIGHT-HANDED ALPHA HELIX' 142 146 helix_22 HELX_RH_AL_P PRO B 152 THR B 155 'RIGHT-HANDED ALPHA HELIX' 152 155 helix_23 HELX_RH_3T_P ILE B 157 GLY B 159 'RIGHT-HANDED 3/10 HELIX' 157 159 helix_24 HELX_RH_3T_P PRO B 166 HIS B 168 'RIGHT-HANDED 3/10 HELIX' 166 168 helix_25 HELX_RH_AL_P GLU B 179 LYS B 188 'RIGHT-HANDED ALPHA HELIX' 179 188 helix_26 HELX_RH_AL_P MET B 195 LEU B 201 'RIGHT-HANDED ALPHA HELIX' 195 201 helix_27 HELX_RH_AL_P MET B 203 LYS B 215 'RIGHT-HANDED ALPHA HELIX' 203 215 helix_28 HELX_RH_3T_P LEU B 227 GLY B 229 'RIGHT-HANDED 3/10 HELIX' 227 229 helix_29 HELX_RH_AL_P TYR B 248 ALA B 261 'RIGHT-HANDED ALPHA HELIX' 248 261 helix_30 HELX_RH_3T_P PRO B 274 LEU B 276 'RIGHT-HANDED 3/10 HELIX' 274 276 helix_31 HELX_RH_AL_P LYS B 281 LEU B 293 'RIGHT-HANDED ALPHA HELIX' 281 293 helix_32 HELX_RH_3T_P VAL C 20 TYR C 29 'RIGHT-HANDED 3/10 HELIX' 20 29 helix_33 HELX_RH_AL_P VAL C 32 LEU C 39 'RIGHT-HANDED ALPHA HELIX' 32 39 helix_34 HELX_RH_3T_P LEU C 57 GLU C 59 'RIGHT-HANDED 3/10 HELIX' 57 59 helix_35 HELX_RH_AL_P LEU C 68 GLN C 87 'RIGHT-HANDED ALPHA HELIX' 68 87 helix_36 HELX_RH_3T_P HIS C 99 HIS C 112 'RIGHT-HANDED 3/10 HELIX' 99 112 helix_37 HELX_RH_3T_P ILE C 138 GLY C 140 'RIGHT-HANDED 3/10 HELIX' 138 140 helix_38 HELX_RH_AL_P PRO C 142 SER C 146 'RIGHT-HANDED ALPHA HELIX' 142 146 helix_39 HELX_RH_AL_P PRO C 152 THR C 155 'RIGHT-HANDED ALPHA HELIX' 152 155 helix_40 HELX_RH_3T_P ILE C 157 GLY C 159 'RIGHT-HANDED 3/10 HELIX' 157 159 helix_41 HELX_RH_3T_P PRO C 166 HIS C 168 'RIGHT-HANDED 3/10 HELIX' 166 168 helix_42 HELX_RH_AL_P GLU C 179 LYS C 188 'RIGHT-HANDED ALPHA HELIX' 179 188 helix_43 HELX_RH_AL_P MET C 195 LEU C 201 'RIGHT-HANDED ALPHA HELIX' 195 201 helix_44 HELX_RH_AL_P MET C 203 LYS C 215 'RIGHT-HANDED ALPHA HELIX' 203 215 helix_45 HELX_RH_3T_P LEU C 227 GLY C 229 'RIGHT-HANDED 3/10 HELIX' 227 229 helix_46 HELX_RH_AL_P TYR C 248 ALA C 261 'RIGHT-HANDED ALPHA HELIX' 248 261 helix_47 HELX_RH_3T_P PRO C 274 LEU C 276 'RIGHT-HANDED 3/10 HELIX' 274 276 helix_48 HELX_RH_AL_P LYS C 281 LEU C 293 'RIGHT-HANDED ALPHA HELIX' 281 293 helix_49 HELX_RH_3T_P VAL D 20 TYR D 29 'RIGHT-HANDED 3/10 HELIX' 20 29 helix_50 HELX_RH_AL_P VAL D 32 ARG D 38 'RIGHT-HANDED ALPHA HELIX' 32 38 helix_51 HELX_RH_3T_P LEU D 57 GLU D 59 'RIGHT-HANDED 3/10 HELIX' 57 59 helix_52 HELX_RH_AL_P LEU D 68 GLN D 87 'RIGHT-HANDED ALPHA HELIX' 68 87 helix_53 HELX_RH_3T_P HIS D 99 HIS D 112 'RIGHT-HANDED 3/10 HELIX' 99 112 helix_54 HELX_RH_3T_P ILE D 138 GLY D 140 'RIGHT-HANDED 3/10 HELIX' 138 140 helix_55 HELX_RH_AL_P PRO D 142 LEU D 147 'RIGHT-HANDED ALPHA HELIX' 142 147 helix_56 HELX_RH_AL_P PRO D 152 THR D 155 'RIGHT-HANDED ALPHA HELIX' 152 155 helix_57 HELX_RH_3T_P ILE D 157 GLY D 159 'RIGHT-HANDED 3/10 HELIX' 157 159 helix_58 HELX_RH_3T_P PRO D 166 HIS D 168 'RIGHT-HANDED 3/10 HELIX' 166 168 helix_59 HELX_RH_AL_P GLU D 179 LYS D 188 'RIGHT-HANDED ALPHA HELIX' 179 188 helix_60 HELX_RH_AL_P MET D 195 LEU D 201 'RIGHT-HANDED ALPHA HELIX' 195 201 helix_61 HELX_RH_AL_P MET D 203 LYS D 215 'RIGHT-HANDED ALPHA HELIX' 203 215 helix_62 HELX_RH_3T_P LEU D 227 GLY D 229 'RIGHT-HANDED 3/10 HELIX' 227 229 helix_63 HELX_RH_AL_P TYR D 248 ALA D 261 'RIGHT-HANDED ALPHA HELIX' 248 261 helix_64 HELX_RH_3T_P PRO D 274 LEU D 276 'RIGHT-HANDED 3/10 HELIX' 274 276 helix_65 HELX_RH_AL_P LYS D 281 LEU D 293 'RIGHT-HANDED ALPHA HELIX' 281 293 helix_66 HELX_RH_3T_P VAL E 20 TYR E 29 'RIGHT-HANDED 3/10 HELIX' 20 29 helix_67 HELX_RH_AL_P VAL E 32 LEU E 39 'RIGHT-HANDED ALPHA HELIX' 32 39 helix_68 HELX_RH_3T_P LEU E 57 GLU E 59 'RIGHT-HANDED 3/10 HELIX' 57 59 helix_69 HELX_RH_AL_P LEU E 68 GLN E 87 'RIGHT-HANDED ALPHA HELIX' 68 87 helix_70 HELX_RH_3T_P HIS E 99 HIS E 112 'RIGHT-HANDED 3/10 HELIX' 99 112 helix_71 HELX_RH_3T_P ILE E 138 GLY E 140 'RIGHT-HANDED 3/10 HELIX' 138 140 helix_72 HELX_RH_AL_P PRO E 142 LEU E 147 'RIGHT-HANDED ALPHA HELIX' 142 147 helix_73 HELX_RH_AL_P PRO E 152 THR E 155 'RIGHT-HANDED ALPHA HELIX' 152 155 helix_74 HELX_RH_3T_P ILE E 157 GLY E 159 'RIGHT-HANDED 3/10 HELIX' 157 159 helix_75 HELX_RH_3T_P PRO E 166 HIS E 168 'RIGHT-HANDED 3/10 HELIX' 166 168 helix_76 HELX_RH_AL_P GLU E 179 LYS E 188 'RIGHT-HANDED ALPHA HELIX' 179 188 helix_77 HELX_RH_AL_P MET E 195 LEU E 201 'RIGHT-HANDED ALPHA HELIX' 195 201 helix_78 HELX_RH_AL_P MET E 203 LYS E 215 'RIGHT-HANDED ALPHA HELIX' 203 215 helix_79 HELX_RH_3T_P LEU E 227 GLY E 229 'RIGHT-HANDED 3/10 HELIX' 227 229 helix_80 HELX_RH_AL_P TYR E 248 ALA E 261 'RIGHT-HANDED ALPHA HELIX' 248 261 helix_81 HELX_RH_3T_P PRO E 274 LEU E 276 'RIGHT-HANDED 3/10 HELIX' 274 276 helix_82 HELX_RH_AL_P LYS E 281 LEU E 293 'RIGHT-HANDED ALPHA HELIX' 281 293 helix_83 HELX_RH_3T_P VAL F 20 TYR F 29 'RIGHT-HANDED 3/10 HELIX' 20 29 helix_84 HELX_RH_AL_P VAL F 32 GLU F 37 'RIGHT-HANDED ALPHA HELIX' 32 37 helix_85 HELX_RH_3T_P LEU F 57 GLU F 59 'RIGHT-HANDED 3/10 HELIX' 57 59 helix_86 HELX_RH_AL_P LEU F 68 GLN F 87 'RIGHT-HANDED ALPHA HELIX' 68 87 helix_87 HELX_RH_3T_P HIS F 99 HIS F 112 'RIGHT-HANDED 3/10 HELIX' 99 112 helix_88 HELX_RH_3T_P ILE F 138 GLY F 140 'RIGHT-HANDED 3/10 HELIX' 138 140 helix_89 HELX_RH_AL_P PRO F 142 SER F 146 'RIGHT-HANDED ALPHA HELIX' 142 146 helix_90 HELX_RH_AL_P PRO F 152 THR F 155 'RIGHT-HANDED ALPHA HELIX' 152 155 helix_91 HELX_RH_3T_P ILE F 157 GLY F 159 'RIGHT-HANDED 3/10 HELIX' 157 159 helix_92 HELX_RH_3T_P PRO F 166 HIS F 168 'RIGHT-HANDED 3/10 HELIX' 166 168 helix_93 HELX_RH_AL_P GLU F 179 LYS F 188 'RIGHT-HANDED ALPHA HELIX' 179 188 helix_94 HELX_RH_AL_P MET F 195 LEU F 201 'RIGHT-HANDED ALPHA HELIX' 195 201 helix_95 HELX_RH_AL_P MET F 203 LYS F 215 'RIGHT-HANDED ALPHA HELIX' 203 215 helix_96 HELX_RH_3T_P LEU F 227 GLY F 229 'RIGHT-HANDED 3/10 HELIX' 227 229 helix_97 HELX_RH_AL_P TYR F 248 ALA F 261 'RIGHT-HANDED ALPHA HELIX' 248 261 helix_98 HELX_RH_3T_P PRO F 274 LEU F 276 'RIGHT-HANDED 3/10 HELIX' 274 276 helix_99 HELX_RH_AL_P LYS F 281 LEU F 293 'RIGHT-HANDED ALPHA HELIX' 281 293 #################### # # # STRUCT_MON_PROT # # # #################### loop_ _struct_mon_prot.label_comp_id _struct_mon_prot.label_asym_id _struct_mon_prot.auth_seq_id _struct_mon_prot.label_alt_id _struct_mon_prot.label_seq_id _struct_mon_prot.pdb2cif_label_model_id _struct_mon_prot.omega GLY A 97 . 97 0 0.19 PRO A 162 . 162 0 -0.42 GLY B 97 . 97 0 0.21 PRO B 162 . 162 0 -0.07 GLY C 97 . 97 0 0.28 PRO C 162 . 162 0 -0.18 GLY D 97 . 97 0 0.26 PRO D 162 . 162 0 -0.43 GLY E 97 . 97 0 0.24 PRO E 162 . 162 0 -0.27 GLY F 97 . 97 0 0.30 PRO F 162 . 162 0 -0.58 loop_ _struct_mon_prot_cis.label_comp_id _struct_mon_prot_cis.label_asym_id _struct_mon_prot_cis.auth_seq_id _struct_mon_prot_cis.label_alt_id _struct_mon_prot_cis.label_seq_id _struct_mon_prot_cis.pdb2cif_label_model_id GLY A 97 . 97 0 PRO A 162 . 162 0 GLY B 97 . 97 0 PRO B 162 . 162 0 GLY C 97 . 97 0 PRO C 162 . 162 0 GLY D 97 . 97 0 PRO D 162 . 162 0 GLY E 97 . 97 0 PRO E 162 . 162 0 GLY F 97 . 97 0 PRO F 162 . 162 0 #################### # # # STRUCT_SITE # # # #################### loop_ _struct_site.id _struct_site.details MNA ? MNB ? MNC ? MND ? MNE ? MNF ? loop_ _struct_site_gen.id _struct_site_gen.site_id _struct_site_gen.label_comp_id _struct_site_gen.label_asym_id _struct_site_gen.auth_seq_id _struct_site_gen.label_seq_id _struct_site_gen.label_alt_id _struct_site_gen.symmetry _struct_site_gen.details 1 MNA MN A 300 . . 1_555 . 2 MNA MN A 301 . . 1_555 . 3 MNA HIS A 99 99 . 1_555 . 4 MNA ASP A 122 122 . 1_555 . 5 MNA HIS A 124 124 . 1_555 . 6 MNA ASP A 126 126 . 1_555 . 7 MNA ASP A 226 226 . 1_555 . 8 MNA ASP A 228 228 . 1_555 . 9 MNB MN B 300 . . 1_555 . 10 MNB MN B 301 . . 1_555 . 11 MNB HIS E 99 99 . 1_555 . 12 MNB ASP E 122 122 . 1_555 . 13 MNB HIS E 124 124 . 1_555 . 14 MNB ASP E 126 126 . 1_555 . 15 MNB ASP E 226 226 . 1_555 . 16 MNB ASP E 228 228 . 1_555 . 17 MNC MN C 300 . . 1_555 . 18 MNC MN C 301 . . 1_555 . 19 MNC HIS E 99 99 . 1_555 . 20 MNC ASP E 122 122 . 1_555 . 21 MNC HIS E 124 124 . 1_555 . 22 MNC ASP E 126 126 . 1_555 . 23 MNC ASP E 226 226 . 1_555 . 24 MNC ASP E 228 228 . 1_555 . 25 MND MN D 300 . . 1_555 . 26 MND MN D 301 . . 1_555 . 27 MND HIS D 99 99 . 1_555 . 28 MND ASP D 122 122 . 1_555 . 29 MND HIS D 124 124 . 1_555 . 30 MND ASP D 126 126 . 1_555 . 31 MND ASP D 226 226 . 1_555 . 32 MND ASP D 228 228 . 1_555 . 33 MNE MN E 300 . . 1_555 . 34 MNE MN E 301 . . 1_555 . 35 MNE HIS E 99 99 . 1_555 . 36 MNE ASP E 122 122 . 1_555 . 37 MNE HIS E 124 124 . 1_555 . 38 MNE ASP E 126 126 . 1_555 . 39 MNE ASP E 226 226 . 1_555 . 40 MNE ASP E 228 228 . 1_555 . 41 MNF MN F 300 . . 1_555 . 42 MNF MN F 301 . . 1_555 . 43 MNF HIS F 99 99 . 1_555 . 44 MNF ASP F 122 122 . 1_555 . 45 MNF HIS F 124 124 . 1_555 . 46 MNF ASP F 126 126 . 1_555 . 47 MNF ASP F 226 226 . 1_555 . 48 MNF ASP F 228 228 . 1_555 . ################ # # # STRUCT_SHEET # # # ################ loop_ _struct_sheet.id _struct_sheet.number_strands A 8 B 8 C 8 D 8 E 8 F 8 loop_ _struct_sheet_hbond.sheet_id _struct_sheet_hbond.range_id_1 _struct_sheet_hbond.range_id_2 _struct_sheet_hbond.range_1_beg_auth_seq_id _struct_sheet_hbond.range_1_beg_label_atom_id _struct_sheet_hbond.range_2_beg_auth_seq_id _struct_sheet_hbond.range_2_beg_label_atom_id _struct_sheet_hbond.range_1_end_auth_seq_id _struct_sheet_hbond.range_1_end_label_atom_id _struct_sheet_hbond.range_2_end_auth_seq_id _struct_sheet_hbond.range_2_end_label_atom_id _struct_sheet_hbond.range_1_beg_label_seq_id _struct_sheet_hbond.range_2_beg_label_seq_id _struct_sheet_hbond.range_1_end_label_seq_id _struct_sheet_hbond.range_2_end_label_seq_id A 1_A 2_A 44 O 4 N 44 O 4 N 44 4 44 4 A 2_A 3_A 5 O 91 N 5 O 91 N 5 91 5 91 A 3_A 4_A 94 O 267 N 94 O 267 N 94 267 94 267 A 4_A 5_A 265 O 221 N 265 O 221 N 265 221 265 221 A 5_A 6_A 220 O 117 N 220 O 117 N 220 117 220 117 A 6_A 7_A 118 O 170 N 118 O 170 N 118 170 118 170 A 7_A 8_A 171 O 191 N 171 O 191 N 171 191 171 191 B 1_B 2_B 44 O 4 N 44 O 4 N 44 4 44 4 B 2_B 3_B 5 O 91 N 5 O 91 N 5 91 5 91 B 3_B 4_B 94 O 267 N 94 O 267 N 94 267 94 267 B 4_B 5_B 265 O 221 N 265 O 221 N 265 221 265 221 B 5_B 6_B 220 O 117 N 220 O 117 N 220 117 220 117 B 6_B 7_B 118 O 170 N 118 O 170 N 118 170 118 170 B 7_B 8_B 171 O 191 N 171 O 191 N 171 191 171 191 C 1_C 2_C 44 O 4 N 44 O 4 N 44 4 44 4 C 2_C 3_C 5 O 91 N 5 O 91 N 5 91 5 91 C 3_C 4_C 94 O 267 N 94 O 267 N 94 267 94 267 C 4_C 5_C 265 O 221 N 265 O 221 N 265 221 265 221 C 5_C 6_C 220 O 117 N 220 O 117 N 220 117 220 117 C 6_C 7_C 118 O 170 N 118 O 170 N 118 170 118 170 C 7_C 8_C 171 O 191 N 171 O 191 N 171 191 171 191 D 1_D 2_D 44 O 4 N 44 O 4 N 44 4 44 4 D 2_D 3_D 5 O 91 N 5 O 91 N 5 91 5 91 D 3_D 4_D 94 O 267 N 94 O 267 N 94 267 94 267 D 4_D 5_D 265 O 221 N 265 O 221 N 265 221 265 221 D 5_D 6_D 220 O 117 N 220 O 117 N 220 117 220 117 D 6_D 7_D 118 O 170 N 118 O 170 N 118 170 118 170 D 7_D 8_D 171 O 191 N 171 O 191 N 171 191 171 191 E 1_E 2_E 44 O 4 N 44 O 4 N 44 4 44 4 E 2_E 3_E 5 O 91 N 5 O 91 N 5 91 5 91 E 3_E 4_E 94 O 267 N 94 O 267 N 94 267 94 267 E 4_E 5_E 265 O 221 N 265 O 221 N 265 221 265 221 E 5_E 6_E 220 O 117 N 220 O 117 N 220 117 220 117 E 6_E 7_E 118 O 170 N 118 O 170 N 118 170 118 170 E 7_E 8_E 171 O 191 N 171 O 191 N 171 191 171 191 F 1_F 2_F 44 O 4 N 44 O 4 N 44 4 44 4 F 2_F 3_F 5 O 91 N 5 O 91 N 5 91 5 91 F 3_F 4_F 94 O 267 N 94 O 267 N 94 267 94 267 F 4_F 5_F 265 O 221 N 265 O 221 N 265 221 265 221 F 5_F 6_F 220 O 117 N 220 O 117 N 220 117 220 117 F 6_F 7_F 118 O 170 N 118 O 170 N 118 170 118 170 F 7_F 8_F 171 O 191 N 171 O 191 N 171 191 171 191 loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense A 1_A 2_A +1 parallel A 2_A 3_A +1 parallel A 3_A 4_A +1 parallel A 4_A 5_A +1 parallel A 5_A 6_A +1 parallel A 6_A 7_A +1 parallel A 7_A 8_A +1 parallel B 1_B 2_B +1 parallel B 2_B 3_B +1 parallel B 3_B 4_B +1 parallel B 4_B 5_B +1 parallel B 5_B 6_B +1 parallel B 6_B 7_B +1 parallel B 7_B 8_B +1 parallel C 1_C 2_C +1 parallel C 2_C 3_C +1 parallel C 3_C 4_C +1 parallel C 4_C 5_C +1 parallel C 5_C 6_C +1 parallel C 6_C 7_C +1 parallel C 7_C 8_C +1 parallel D 1_D 2_D +1 parallel D 2_D 3_D +1 parallel D 3_D 4_D +1 parallel D 4_D 5_D +1 parallel D 5_D 6_D +1 parallel D 6_D 7_D +1 parallel D 7_D 8_D +1 parallel E 1_E 2_E +1 parallel E 2_E 3_E +1 parallel E 3_E 4_E +1 parallel E 4_E 5_E +1 parallel E 5_E 6_E +1 parallel E 6_E 7_E +1 parallel E 7_E 8_E +1 parallel F 1_F 2_F +1 parallel F 2_F 3_F +1 parallel F 3_F 4_F +1 parallel F 4_F 5_F +1 parallel F 5_F 6_F +1 parallel F 6_F 7_F +1 parallel F 7_F 8_F +1 parallel loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_auth_seq_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_auth_seq_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.end_label_seq_id A 1_A ILE A 43 ASP A 45 43 45 A 2_A ILE A 4 GLY A 8 4 8 A 3_A PHE A 91 LEU A 95 91 95 A 4_A ILE A 264 VAL A 270 264 270 A 5_A GLY A 220 ASP A 226 220 226 A 6_A LEU A 116 TYR A 121 116 121 A 7_A VAL A 169 VAL A 174 169 174 A 8_A LYS A 191 THR A 194 191 194 B 1_B ILE B 43 ASP B 45 43 45 B 2_B ILE B 4 GLY B 8 4 8 B 3_B PHE B 91 LEU B 95 91 95 B 4_B ILE B 264 VAL B 270 264 270 B 5_B GLY B 220 ASP B 226 220 226 B 6_B LEU B 116 TYR B 121 116 121 B 7_B VAL B 169 VAL B 174 169 174 B 8_B LYS B 191 THR B 194 191 194 C 1_C ILE C 43 ASP C 45 43 45 C 2_C ILE C 4 GLY C 8 4 8 C 3_C PHE C 91 LEU C 95 91 95 C 4_C ILE C 264 VAL C 270 264 270 C 5_C GLY C 220 ASP C 226 220 226 C 6_C LEU C 116 TYR C 121 116 121 C 7_C VAL C 169 VAL C 174 169 174 C 8_C LYS C 191 THR C 194 191 194 D 1_D ILE D 43 ASP D 45 43 45 D 2_D ILE D 4 GLY D 8 4 8 D 3_D PHE D 91 LEU D 95 91 95 D 4_D ILE D 264 VAL D 270 264 270 D 5_D GLY D 220 ASP D 226 220 226 D 6_D LEU D 116 TYR D 121 116 121 D 7_D VAL D 169 VAL D 174 169 174 D 8_D LYS D 191 THR D 194 191 194 E 1_E ILE E 43 ASP E 45 43 45 E 2_E ILE E 4 GLY E 8 4 8 E 3_E PHE E 91 LEU E 95 91 95 E 4_E ILE E 264 VAL E 270 264 270 E 5_E GLY E 220 ASP E 226 220 226 E 6_E LEU E 116 TYR E 121 116 121 E 7_E VAL E 169 VAL E 174 169 174 E 8_E LYS E 191 THR E 194 191 194 F 1_F ILE F 43 ASP F 45 43 45 F 2_F ILE F 4 GLY F 8 4 8 F 3_F PHE F 91 LEU F 95 91 95 F 4_F ILE F 264 VAL F 270 264 270 F 5_F GLY F 220 ASP F 226 220 226 F 6_F LEU F 116 TYR F 121 116 121 F 7_F VAL F 169 VAL F 174 169 174 F 8_F LYS F 191 THR F 194 191 194 ######################## # # # PUBL_MANUSCRIPT_INCL # # # ######################## loop_ _publ_manuscript_incl.entry_id _publ_manuscript_incl.extra_item _publ_manuscript_incl.extra_info _publ_manuscript_incl.extra_defn 4CEV '_struct_conn.pdb2cif_ptnr1_atom_site_id' '_atom_site.id of partner 1 of structure connection' no 4CEV '_struct_conn.pdb2cif_ptnr2_atom_site_id' '_atom_site.id of partner 2 of structure connection' no 4CEV '_struct_mon_prot.pdb2cif_label_model_id' 'NMR model id' no 4CEV '_struct_mon_prot_cis.pdb2cif_label_model_id' 'NMR model id' no ############################################### # This file was converted automatically from # # PDB format to mmCIF format by the program # # pdb2cif version 2.3.9 17 Apr 2001 # # by # # Phil Bourne, Herbert J. Bernstein and # # Frances C. Bernstein # # # # This work was supported in part by IUCr # # (for HJB), US NSF, PHS, NIH, NCRR, NIGMS, # # NLM and DOE (for FCB prior to 1998), and # # and NSFgrant no. BIR 9310154 (for PEB) # # # # # # Conversion from PDB format to mmCIF is a # # complex process. This file should be # # reviewed carefully before use. # # # # Even though the authors of pdb2cif have # # made a good faith effort to ensure that # # pdb2cif performs according to its # # documentation, and we would greatly # # appreciate hearing of any problems you # # may encounter, the program pdb2cif and # # any files created by pdb2cif are provided # # **AS IS** without any warrantee as to # # correctness, merchantability or fitness # # for any particular or general use. # # # # THE RESPONSIBILITY FOR ANY ADVERSE # # CONSEQUENCES FROM THE USE OF THE PROGRAM # # PDB2CIF OR ANY FILE OR FILES CREATED BY IT # # LIES SOLELY WITH THE USERS OF THE PROGRAM # # AND FILE OR FILES AND NOT WITH AUTHORS OF # # PDB2CIF # # # # The program pdb2cif is available from # # http://www.bernstein-plus-sons.com # # /software/pdb2cif or # # the IUCr and its mirrors (see # # http://www.iucr.org/iucr-top/cif # # /software/pdb2cif) or # # SDSC (see # # http://www.sdsc.edu/pb/pdb2cif/pdb2cif) or # # NDB and its mirrors (see # # http://ndbserver.rutgers.edu/mmcif # # /software/pdb2cif) # # and the NDB mirror sites # # # # See H. Bernstein, F. Bernstein, # # P. E. Bourne CIF Applications. VIII. # # pdb2cif: Translating PDB Entries into # # mmCIF Format, J. Appl. Cryst., 31, # # 1998, pp 282-295. # # # # Please report problems to: # # pdb2cif@bernstein-plus-sons.com # # # ############################################### # REMARK records parsed = 456;# specified by PDB = 455 # FTNOTE records parsed = 0;# specified by PDB = 0 # HET records parsed = 24;# specified by PDB = 24 # HELIX records parsed = 99;# specified by PDB = 99 # SHEET records parsed = 48;# specified by PDB = 48 # TURN records parsed = 0;# specified by PDB = 0 # SITE records parsed = 12;# specified by PDB = 12 # AT+HET records parsed = 13872;# specified by PDB = 13872 # TER records parsed = 6;# specified by PDB = 6 # CONECT records parsed = 156;# specified by PDB = 156 # SEQRES records parsed = 138;# specified by PDB = 138 # Total of 14939 records processed from PDB file #=# DATABASE_PDB_REMARK: Only text in columns 12-70 retained #=# STRUCT_CONN: No connect for link HISA 99 ND1. MNA 300 MN . #=# STRUCT_CONN: No connect for link ASPA 126 OD2. MNA 300 MN . #=# STRUCT_CONN: No connect for link ASPA 122 OD2. MNA 300 MN . #=# STRUCT_CONN: No connect for link ASPA 226 OD2. MNA 300 MN . #=# STRUCT_CONN: No connect for link HOH* 1 O . MNA 300 MN . #=# STRUCT_CONN: No connect for link HISA 124 ND1. MNA 301 MN . #=# STRUCT_CONN: No connect for link ASPA 226 OD2. MNA 301 MN . #=# STRUCT_CONN: No connect for link ASPA 122 OD1. MNA 301 MN . #=# STRUCT_CONN: No connect for link ASPA 228 OD1. MNA 301 MN . #=# STRUCT_CONN: No connect for link ASPA 228 OD2. MNA 301 MN . #=# STRUCT_CONN: No connect for link HOH* 1 O . MNA 301 MN . #=# STRUCT_CONN: No connect for link HISB 99 ND1. MNB 300 MN . #=# STRUCT_CONN: No connect for link ASPB 126 OD2. MNB 300 MN . #=# STRUCT_CONN: No connect for link ASPB 122 OD2. MNB 300 MN . #=# STRUCT_CONN: No connect for link ASPB 226 OD2. MNB 300 MN . #=# STRUCT_CONN: No connect for link HOH* 2 O . MNB 300 MN . #=# STRUCT_CONN: No connect for link HISB 124 ND1. MNB 301 MN . #=# STRUCT_CONN: No connect for link ASPB 226 OD2. MNB 301 MN . #=# STRUCT_CONN: No connect for link ASPB 122 OD1. MNB 301 MN . #=# STRUCT_CONN: No connect for link ASPB 228 OD1. MNB 301 MN . #=# STRUCT_CONN: No connect for link ASPB 228 OD2. MNB 301 MN . #=# STRUCT_CONN: No connect for link HOH* 2 O . MNB 301 MN . #=# STRUCT_CONN: No connect for link HISC 99 ND1. MNC 300 MN . #=# STRUCT_CONN: No connect for link ASPC 126 OD2. MNC 300 MN . #=# STRUCT_CONN: No connect for link ASPC 122 OD2. MNC 300 MN . #=# STRUCT_CONN: No connect for link ASPC 226 OD2. MNC 300 MN . #=# STRUCT_CONN: No connect for link HOH* 3 O . MNC 300 MN . #=# STRUCT_CONN: No connect for link HISC 124 ND1. MNC 301 MN . #=# STRUCT_CONN: No connect for link ASPC 226 OD2. MNC 301 MN . #=# STRUCT_CONN: No connect for link ASPC 122 OD1. MNC 301 MN . #=# STRUCT_CONN: No connect for link ASPC 228 OD1. MNC 301 MN . #=# STRUCT_CONN: No connect for link ASPC 228 OD2. MNC 301 MN . #=# STRUCT_CONN: No connect for link HOH* 3 O . MNC 301 MN . #=# STRUCT_CONN: No connect for link HISD 99 ND1. MND 300 MN . #=# STRUCT_CONN: No connect for link ASPD 126 OD2. MND 300 MN . #=# STRUCT_CONN: No connect for link ASPD 122 OD2. MND 300 MN . #=# STRUCT_CONN: No connect for link ASPD 226 OD2. MND 300 MN . #=# STRUCT_CONN: No connect for link HOH* 4 O . MND 300 MN . #=# STRUCT_CONN: No connect for link HISD 124 ND1. MND 301 MN . #=# STRUCT_CONN: No connect for link ASPD 226 OD2. MND 301 MN . #=# STRUCT_CONN: No connect for link ASPD 122 OD1. MND 301 MN . #=# STRUCT_CONN: No connect for link ASPD 228 OD1. MND 301 MN . #=# STRUCT_CONN: No connect for link ASPD 228 OD2. MND 301 MN . #=# STRUCT_CONN: No connect for link HOH* 4 O . MND 301 MN . #=# STRUCT_CONN: No connect for link HISE 99 ND1. MNE 300 MN . #=# STRUCT_CONN: No connect for link ASPE 126 OD2. MNE 300 MN . #=# STRUCT_CONN: No connect for link ASPE 122 OD2. MNE 300 MN . #=# STRUCT_CONN: No connect for link ASPE 226 OD2. MNE 300 MN . #=# STRUCT_CONN: No connect for link HOH* 5 O . MNE 300 MN . #=# STRUCT_CONN: No connect for link HISE 124 ND1. MNE 301 MN . #=# STRUCT_CONN: No connect for link ASPE 226 OD2. MNE 301 MN . #=# STRUCT_CONN: No connect for link ASPE 122 OD1. MNE 301 MN . #=# STRUCT_CONN: No connect for link ASPE 228 OD1. MNE 301 MN . #=# STRUCT_CONN: No connect for link ASPE 228 OD2. MNE 301 MN . #=# STRUCT_CONN: No connect for link HOH* 5 O . MNE 301 MN . #=# STRUCT_CONN: No connect for link HISF 99 ND1. MNF 300 MN . #=# STRUCT_CONN: No connect for link ASPF 126 OD2. MNF 300 MN . #=# STRUCT_CONN: No connect for link ASPF 122 OD2. MNF 300 MN . #=# STRUCT_CONN: No connect for link ASPF 226 OD2. MNF 300 MN . #=# STRUCT_CONN: No connect for link HOH* 6 O . MNF 300 MN . #=# STRUCT_CONN: No connect for link HISF 124 ND1. MNF 301 MN . #=# STRUCT_CONN: No connect for link ASPF 226 OD2. MNF 301 MN . #=# STRUCT_CONN: No connect for link ASPF 122 OD1. MNF 301 MN . #=# STRUCT_CONN: No connect for link ASPF 228 OD1. MNF 301 MN . #=# STRUCT_CONN: No connect for link ASPF 228 OD2. MNF 301 MN . #=# PUBL_MANUSCRIPT_INCL: Tokens _struct_conn. #=# PUBL_MANUSCRIPT_INCL: pdb2cif_ptnrn_atom_site_id used #=# PUBL_MANUSCRIPT_INCL: Token _struct_mon_prot. #=# PUBL_MANUSCRIPT_INCL: pdb2cif_label_model_id used #=# PUBL_MANUSCRIPT_INCL: Token _struct_mon_prot_cis. #=# PUBL_MANUSCRIPT_INCL: pdb2cif_label_model_id used pycifrw-4.4.6/tests/C13H2203_with_errors.cif000066400000000000000000000701141452033532300204340ustar00rootroot00000000000000############################################################################## ### ### ### Full Paper (Acta Crystallographica Section C) ### ### ### ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section C. It conforms to the editorial and technical # # requirements of Notes for Authors for Section C, and has been peer # # reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # Copyright International Union of Crystallography # # # ############################################################################## data_global _audit_creation_method ; manual editing of shelx97.cif ; _journal_date_recd_electronic 2002-04-30 _journal_date_accepted 2002-06-17 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_issue 8 _journal_page_first o474 _journal_page_last o476 _journal_paper_category FO _publ_contact_author_name 'Monika Mukherjee' _publ_contact_author_address ; Department of Solid State Physics Indian Association for the Cultivation of Science Jadavpur Calcutta 700 032 India ; _publ_contact_author_email sspmm@mahendra.iacs.res.in _publ_contact_author_fax '91 33 4732805' _publ_contact_author_phone '91 33 4733073' _publ_section_title ; (1SR,2RS,5RS,6SR,8RS)-7,7-dimethyltricyclo[6.2.1.0^1,6^]undecane-2,5,6-triol: a supramolecular framework built from O-H...O hydrogen bonds ; loop_ _publ_author_name _publ_author_address 'Mondal, Swastik' ; Department of Solid State Physics Indian Association for the Cultivation of Science Jadavpur Calcutta 700 032 India ; 'Mukherjee, Monika' ; Department of Solid State Physics Indian Association for the Cultivation of Science Jadavpur Calcutta 700 032 India ; 'Roy, Arnab' ; Department of Organic Chemistry Indian Association for the Cultivation of Science Jadavpur Calcutta 700 032 India ; 'Mukherjee, Debabrata' ; Department of Organic Chemistry Indian Association for the Cultivation of Science Jadavpur Calcutta 700 032 India ; 'Helliwell, Madeleine' ; Department of Chemistry University of Manchester Manchester M13 9PL England ; data_II _audit_creation_method SHELXL97 _chemical_name_systematic ; (1SR,2RS,5RS,6SR,8RS)-7,7-dimethyltricyclo[6.2.1.0^1,6^]undecane-2,5,6-triol ; _chemical_formula_moiety 'C13 H22 O3' _chemical_formula_sum 'C13 H22 O3' _chemical_formula_weight 226.31 _chemical_melting_point 453K _this_item_not_dictionary how_about_that! _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.812(2) _cell_length_b 11.1410(10) _cell_length_c 11.443(2) _cell_angle_alpha 82.470(10) _cell_angle_beta 77.560(10) _cell_angle_gamma 89.460(10) _cell_volume 1210.8(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 18 _cell_measurement_theta_min 6.9 _cell_measurement_theta_max 8.1 _cell_measurement_temperature 293(2) _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_crystal_density_diffrn 1.241 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 496 _exptl_absorpt_coefficient_mu 0.086 _exptl_absorpt_correction_type none _diffrn_ambient_temperature 293(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku AFC-5R' _diffrn_measurement_method \w/2\q _diffrn_reflns_number 4499 _diffrn_reflns_av_R_equivalents 0.015 _diffrn_reflns_av_sigmaI/netI 0.039 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -1.09 _reflns_number_total 4259 _reflns_number_gt 2972 _reflns_threshold_expression 'I>2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.094 _refine_ls_R_factor_gt 0.054 _refine_ls_wR_factor_gt 0.132 _refine_ls_wR_factor_ref 0.156 _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_restrained_S_all 1.101 _refine_ls_number_reflns 4259 _refine_ls_number_parameters 299 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.9623P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.014 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.24 _refine_diff_density_min -0.21 _refine_ls_extinction_method none _refine_ls_extinction_coef none loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_not_in_dictionary_people _atom_type_scat_source 'C' 'C' 0.0033 0.0016 j 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 r 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 h 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1995) ; _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1995)' _computing_structure_solution 'MULTAN-88 (Debaerdemaeker et al., 1988)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'ZORTEP (Zsolnai, 1995) and WinGX (Farrugia, 1999)' _computing_publication_material 'SHELXL97 and PARST (Nardelli, 1995)' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1A 0.7141(3) 0.2593(2) 0.9184(2) 0.0303(6) Uani d . 1 . . C C2A 0.6901(3) 0.2018(2) 0.8106(2) 0.0336(6) Uani d . 1 . . C H2A 0.7796 0.1978 0.7535 0.040 Uiso calc R 1 . . H C3A 0.6296(3) 0.0742(3) 0.8510(3) 0.0410(7) Uani d . 1 . . C H3A1 0.6222 0.0370 0.7806 0.049 Uiso calc R 1 . . H H3A2 0.5363 0.0784 0.9002 0.049 Uiso calc R 1 . . H C4A 0.7192(3) -0.0050(2) 0.9236(3) 0.0383(7) Uani d . 1 . . C H4A1 0.6725 -0.0828 0.9531 0.046 Uiso calc R 1 . . H H4A2 0.8078 -0.0191 0.8709 0.046 Uiso calc R 1 . . H C5A 0.7465(3) 0.0526(2) 1.0304(2) 0.0306(6) Uani d . 1 . . C H5A 0.6579 0.0596 1.0880 0.037 Uiso calc R 1 . . H C6A 0.8121(3) 0.1796(2) 0.9847(2) 0.0281(6) Uani d . 1 . . C C7A 0.8437(3) 0.2627(3) 1.0796(2) 0.0383(7) Uani d . 1 . . C C8A 0.7786(3) 0.3848(3) 1.0373(3) 0.0409(7) Uani d . 1 . . C H8A 0.8228 0.4562 1.0561 0.049 Uiso calc R 1 . . H C9A 0.6201(3) 0.3799(3) 1.0801(3) 0.0490(8) Uani d . 1 . . C H9A1 0.5797 0.4578 1.0608 0.059 Uiso calc R 1 . . H H9A2 0.5926 0.3545 1.1664 0.059 Uiso calc R 1 . . H C10A 0.5768(3) 0.2844(3) 1.0080(3) 0.0396(7) Uani d . 1 . . C H10A 0.5062 0.3157 0.9651 0.048 Uiso calc R 1 . . H H10B 0.5408 0.2113 1.0610 0.048 Uiso calc R 1 . . H C11A 0.7907(3) 0.3824(2) 0.9017(2) 0.0363(7) Uani d . 1 . . C H11A 0.8866 0.3808 0.8573 0.044 Uiso calc R 1 . . H H11B 0.7417 0.4481 0.8651 0.044 Uiso calc R 1 . . H C12A 1.0010(3) 0.2824(3) 1.0680(3) 0.0561(9) Uani d . 1 . . C H12A 1.0422 0.3190 0.9875 0.084 Uiso calc R 1 . . H H12B 1.0435 0.2058 1.0843 0.084 Uiso calc R 1 . . H H12C 1.0156 0.3345 1.1248 0.084 Uiso calc R 1 . . H C13A 0.7803(4) 0.2134(3) 1.2117(3) 0.0587(10) Uani d . 1 . . C H13A 0.6836 0.1927 1.2200 0.088 Uiso calc R 1 . . H H13B 0.7882 0.2742 1.2623 0.088 Uiso calc R 1 . . H H13C 0.8294 0.1426 1.2355 0.088 Uiso calc R 1 . . H O1A 0.59473(19) 0.2694(2) 0.74991(18) 0.0453(5) Uani d . 1 . . O H1A 0.6369 0.3255 0.7029 0.068 Uiso calc R 1 . . H O2A 0.84002(19) -0.01982(17) 1.08956(18) 0.0385(5) Uani d . 1 . . O H2A1 0.7973 -0.0787 1.1316 0.058 Uiso calc R 1 . . H O3A 0.93661(17) 0.16502(17) 0.89587(15) 0.0319(4) Uani d . 1 . . O H3A 0.9861 0.1147 0.9245 0.048 Uiso calc R 1 . . H C1B 0.7940(3) 0.6323(2) 0.5335(2) 0.0300(6) Uani d . 1 . . C C2B 0.8156(3) 0.5029(2) 0.5043(2) 0.0330(6) Uani d . 1 . . C H2B 0.9074 0.4977 0.4509 0.040 Uiso calc R 1 . . H C3B 0.7034(3) 0.4690(2) 0.4412(3) 0.0359(6) Uani d . 1 . . C H3B1 0.6133 0.4672 0.4967 0.043 Uiso calc R 1 . . H H3B2 0.7205 0.3884 0.4186 0.043 Uiso calc R 1 . . H C4B 0.6993(3) 0.5582(3) 0.3280(3) 0.0396(7) Uani d . 1 . . C H4B1 0.7835 0.5499 0.2673 0.048 Uiso calc R 1 . . H H4B2 0.6203 0.5372 0.2956 0.048 Uiso calc R 1 . . H C5B 0.6875(3) 0.6889(2) 0.3516(2) 0.0313(6) Uani d . 1 . . C H5B 0.5961 0.6992 0.4039 0.038 Uiso calc R 1 . . H C6B 0.8003(2) 0.7213(2) 0.4158(2) 0.0280(6) Uani d . 1 . . C C7B 0.7980(3) 0.8496(2) 0.4626(3) 0.0362(7) Uani d . 1 . . C C8B 0.8150(3) 0.8138(3) 0.5955(3) 0.0426(7) Uani d . 1 . . C H8B 0.8596 0.8772 0.6269 0.051 Uiso calc R 1 . . H C9B 0.6780(3) 0.7643(3) 0.6783(3) 0.0531(9) Uani d . 1 . . C H9B1 0.6023 0.8200 0.6727 0.064 Uiso calc R 1 . . H H9B2 0.6867 0.7480 0.7617 0.064 Uiso calc R 1 . . H C10B 0.6553(3) 0.6465(3) 0.6274(3) 0.0387(7) Uani d . 1 . . C H10C 0.5762 0.6530 0.5887 0.046 Uiso calc R 1 . . H H10D 0.6393 0.5781 0.6909 0.046 Uiso calc R 1 . . H C11B 0.8977(3) 0.6965(3) 0.5892(2) 0.0391(7) Uani d . 1 . . C H11C 0.9049 0.6565 0.6682 0.047 Uiso calc R 1 . . H H11D 0.9896 0.7082 0.5365 0.047 Uiso calc R 1 . . H C12B 0.9221(3) 0.9312(3) 0.3914(3) 0.0434(7) Uani d . 1 . . C H12D 1.0079 0.8942 0.4026 0.065 Uiso calc R 1 . . H H12E 0.9155 1.0087 0.4201 0.065 Uiso calc R 1 . . H H12F 0.9203 0.9417 0.3071 0.065 Uiso calc R 1 . . H C13B 0.6646(3) 0.9206(3) 0.4549(3) 0.0571(9) Uani d . 1 . . C H13D 0.6635 0.9908 0.4956 0.086 Uiso calc R 1 . . H H13E 0.5845 0.8700 0.4927 0.086 Uiso calc R 1 . . H H13F 0.6625 0.9453 0.3718 0.086 Uiso calc R 1 . . H O1B 0.8074(2) 0.41898(19) 0.61185(18) 0.0459(6) Uani d . 1 . . O H1B 0.8856 0.3947 0.6156 0.069 Uiso calc R 1 . . H O2B 0.6974(2) 0.76823(19) 0.23988(18) 0.0438(5) Uani d . 1 . . O H2B1 0.6220 0.7690 0.2199 0.066 Uiso calc R 1 . . H O3B 0.93444(17) 0.70004(17) 0.33988(16) 0.0320(4) Uani d . 1 . . O H3B 0.9459 0.7466 0.2767 0.048 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1A 0.0273(13) 0.0295(14) 0.0315(14) 0.0018(11) -0.0054(11) 0.0037(11) C2A 0.0269(14) 0.0401(16) 0.0325(14) -0.0007(12) -0.0084(11) 0.0033(12) C3A 0.0406(16) 0.0428(17) 0.0409(17) -0.0081(13) -0.0133(13) -0.0019(13) C4A 0.0371(16) 0.0312(15) 0.0445(17) -0.0042(12) -0.0060(13) -0.0019(13) C5A 0.0257(13) 0.0296(14) 0.0328(14) 0.0024(11) -0.0027(11) 0.0031(11) C6A 0.0261(13) 0.0300(14) 0.0249(13) -0.0015(11) -0.0016(10) 0.0018(11) C7A 0.0480(17) 0.0338(15) 0.0349(15) 0.0013(13) -0.0119(13) -0.0068(12) C8A 0.0490(18) 0.0320(16) 0.0428(17) 0.0007(13) -0.0105(14) -0.0076(13) C9A 0.055(2) 0.0422(18) 0.0481(18) 0.0172(15) -0.0045(15) -0.0102(15) C10A 0.0314(15) 0.0378(16) 0.0446(17) 0.0053(12) -0.0009(13) 0.0004(13) C11A 0.0376(16) 0.0318(15) 0.0367(15) 0.0021(12) -0.0067(12) 0.0037(12) C12A 0.058(2) 0.056(2) 0.067(2) -0.0009(17) -0.0346(18) -0.0182(18) C13A 0.097(3) 0.0470(19) 0.0328(17) 0.0111(19) -0.0162(18) -0.0059(14) O1A 0.0314(11) 0.0587(14) 0.0440(12) -0.0064(9) -0.0166(9) 0.0144(10) O2A 0.0324(10) 0.0347(11) 0.0427(11) 0.0016(8) -0.0055(9) 0.0120(9) O3A 0.0251(9) 0.0370(11) 0.0300(10) 0.0044(8) -0.0032(8) 0.0045(8) C1B 0.0242(13) 0.0374(15) 0.0271(13) -0.0014(11) -0.0049(11) 0.0000(11) C2B 0.0262(13) 0.0340(15) 0.0342(14) -0.0005(11) -0.0033(11) 0.0067(12) C3B 0.0363(15) 0.0290(14) 0.0426(16) -0.0040(12) -0.0084(13) -0.0047(12) C4B 0.0429(17) 0.0405(17) 0.0394(16) -0.0067(13) -0.0183(13) -0.0040(13) C5B 0.0286(14) 0.0351(15) 0.0296(14) -0.0008(11) -0.0094(11) 0.0030(11) C6B 0.0220(13) 0.0332(14) 0.0275(13) 0.0007(11) -0.0035(10) -0.0023(11) C7B 0.0359(15) 0.0307(15) 0.0418(16) -0.0041(12) -0.0072(13) -0.0058(12) C8B 0.0457(18) 0.0488(18) 0.0337(15) -0.0103(14) -0.0038(13) -0.0145(13) C9B 0.055(2) 0.059(2) 0.0406(18) -0.0038(16) 0.0060(15) -0.0172(16) C10B 0.0327(15) 0.0457(17) 0.0336(15) -0.0046(13) 0.0003(12) -0.0023(13) C11B 0.0366(15) 0.0540(19) 0.0258(14) -0.0103(13) -0.0080(12) 0.0011(13) C12B 0.0503(18) 0.0342(16) 0.0468(18) -0.0105(13) -0.0133(14) -0.0040(13) C13B 0.053(2) 0.0416(19) 0.079(2) 0.0132(15) -0.0128(18) -0.0182(18) O1B 0.0318(11) 0.0540(13) 0.0431(12) 0.0025(10) -0.0043(9) 0.0194(10) O2B 0.0408(12) 0.0500(13) 0.0408(11) -0.0068(10) -0.0198(9) 0.0126(9) O3B 0.0263(9) 0.0381(11) 0.0277(10) 0.0012(8) -0.0020(8) 0.0033(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1A C2A . 1.524(4) y C1A C11A . 1.539(4) n C1A C6A . 1.552(3) n C1A C10A . 1.555(4) n C2A O1A . 1.434(3) y C2A C3A . 1.521(4) n C2A H2A . 0.9800 n C3A C4A . 1.533(4) n C3A H3A1 . 0.9700 n C3A H3A2 . 0.9700 n C4A C5A . 1.525(4) n C4A H4A1 . 0.9700 n C4A H4A2 . 0.9700 n C5A O2A . 1.436(3) y C5A C6A . 1.539(3) n C5A H5A . 0.9800 n C6A O3A . 1.434(3) y C6A C7A . 1.596(4) y C7A C12A . 1.536(4) n C7A C13A . 1.535(4) n C7A C8A . 1.561(4) y C8A C9A . 1.526(4) n C8A C11A . 1.535(4) n C8A H8A . 0.9800 n C9A C10A . 1.543(4) n C9A H9A1 . 0.9700 n C9A H9A2 . 0.9700 n C10A H10A . 0.9700 n C10A H10B . 0.9700 n C11A H11A . 0.9700 n C11A H11B . 0.9700 n C12A H12A . 0.9600 n C12A H12B . 0.9600 n C12A H12C . 0.9600 n C13A H13A . 0.9600 n C13A H13B . 0.9600 n C13A H13C . 0.9600 n O1A H1A . 0.8200 n O2A H2A1 . 0.8200 n O3A H3A . 0.8200 n C1B C2B . 1.524(4) y C1B C11B . 1.538(4) n C1B C6B . 1.555(3) n C1B C10B . 1.562(4) n C2B O1B . 1.433(3) y C2B C3B . 1.517(4) n C2B H2B . 0.9800 n C3B C4B . 1.533(4) n C3B H3B1 . 0.9700 n C3B H3B2 . 0.9700 n C4B C5B . 1.515(4) n C4B H4B1 . 0.9700 n C4B H4B2 . 0.9700 n C5B O2B . 1.441(3) y C5B C6B . 1.523(4) n C5B H5B . 0.9800 n C6B O3B . 1.449(3) y C6B C7B . 1.589(4) y C7B C13B . 1.535(4) n C7B C12B . 1.541(4) n C7B C8B . 1.565(4) y C8B C9B . 1.529(4) n C8B C11B . 1.534(4) n C8B H8B . 0.9800 n C9B C10B . 1.541(4) n C9B H9B1 . 0.9700 n C9B H9B2 . 0.9700 n C10B H10C . 0.9700 n C10B H10D . 0.9700 n C11B H11C . 0.9700 n C11B H11D . 0.9700 n C12B H12D . 0.9600 n C12B H12E . 0.9600 n C12B H12F . 0.9600 n C13B H13D . 0.9600 n C13B H13E . 0.9600 n C13B H13F . 0.9600 n O1B H1B . 0.8200 n O2B H2B1 . 0.8200 n O3B H3B . 0.8200 n loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2A C1A C11A . . 121.4(2) n C2A C1A C6A . . 110.0(2) y C11A C1A C6A . . 99.5(2) y C2A C1A C10A . . 113.5(2) n C11A C1A C10A . . 100.6(2) y C6A C1A C10A . . 110.6(2) n O1A C2A C3A . . 107.5(2) n O1A C2A C1A . . 112.0(2) n C3A C2A C1A . . 110.6(2) n O1A C2A H2A . . 108.9 n C3A C2A H2A . . 108.9 n C1A C2A H2A . . 108.9 n C2A C3A C4A . . 112.2(2) n C2A C3A H3A1 . . 109.2 n C4A C3A H3A1 . . 109.2 n C2A C3A H3A2 . . 109.2 n C4A C3A H3A2 . . 109.2 n H3A1 C3A H3A2 . . 107.9 n C5A C4A C3A . . 112.5(2) n C5A C4A H4A1 . . 109.1 n C3A C4A H4A1 . . 109.1 n C5A C4A H4A2 . . 109.1 n C3A C4A H4A2 . . 109.1 n H4A1 C4A H4A2 . . 107.8 n O2A C5A C4A . . 110.5(2) n O2A C5A C6A . . 109.2(2) n C4A C5A C6A . . 109.1(2) n O2A C5A H5A . . 109.3 n C4A C5A H5A . . 109.3 n C6A C5A H5A . . 109.3 n O3A C6A C5A . . 107.1(2) n O3A C6A C1A . . 106.38(19) n C5A C6A C1A . . 110.3(2) n O3A C6A C7A . . 110.3(2) n C5A C6A C7A . . 119.3(2) n C1A C6A C7A . . 102.8(2) y C12A C7A C13A . . 107.7(3) n C12A C7A C8A . . 109.1(2) n C13A C7A C8A . . 112.7(2) n C12A C7A C6A . . 112.0(2) n C13A C7A C6A . . 114.0(2) n C8A C7A C6A . . 101.2(2) y C9A C8A C11A . . 99.9(2) n C9A C8A C7A . . 110.9(2) n C11A C8A C7A . . 103.7(2) n C9A C8A H8A . . 113.7 n C11A C8A H8A . . 113.7 n C7A C8A H8A . . 113.7 n C8A C9A C10A . . 102.2(2) n C8A C9A H9A1 . . 111.3 n C10A C9A H9A1 . . 111.3 n C8A C9A H9A2 . . 111.3 n C10A C9A H9A2 . . 111.3 n H9A1 C9A H9A2 . . 109.2 n C9A C10A C1A . . 104.1(2) n C9A C10A H10A . . 110.9 n C1A C10A H10A . . 110.9 n C9A C10A H10B . . 110.9 n C1A C10A H10B . . 110.9 n H10A C10A H10B . . 108.9 n C8A C11A C1A . . 94.4(2) n C8A C11A H11A . . 112.8 n C1A C11A H11A . . 112.8 n C8A C11A H11B . . 112.8 n C1A C11A H11B . . 112.8 n H11A C11A H11B . . 110.3 n C7A C12A H12A . . 109.5 n C7A C12A H12B . . 109.5 n H12A C12A H12B . . 109.5 n C7A C12A H12C . . 109.5 n H12A C12A H12C . . 109.5 n H12B C12A H12C . . 109.5 n C7A C13A H13A . . 109.5 n C7A C13A H13B . . 109.5 n H13A C13A H13B . . 109.5 n C7A C13A H13C . . 109.5 n H13A C13A H13C . . 109.5 n H13B C13A H13C . . 109.5 n C2A O1A H1A . . 109.5 n C5A O2A H2A1 . . 109.5 n C6A O3A H3A . . 109.5 n C2B C1B C11B . . 121.8(2) n C2B C1B C6B . . 110.2(2) y C11B C1B C6B . . 99.8(2) y C2B C1B C10B . . 112.7(2) n C11B C1B C10B . . 100.4(2) y C6B C1B C10B . . 110.9(2) n O1B C2B C3B . . 108.5(2) n O1B C2B C1B . . 111.2(2) n C3B C2B C1B . . 109.3(2) n O1B C2B H2B . . 109.3 n C3B C2B H2B . . 109.3 n C1B C2B H2B . . 109.3 n C2B C3B C4B . . 112.2(2) n C2B C3B H3B1 . . 109.2 n C4B C3B H3B1 . . 109.2 n C2B C3B H3B2 . . 109.2 n C4B C3B H3B2 . . 109.2 n H3B1 C3B H3B2 . . 107.9 n C5B C4B C3B . . 113.3(2) n C5B C4B H4B1 . . 108.9 n C3B C4B H4B1 . . 108.9 n C5B C4B H4B2 . . 108.9 n C3B C4B H4B2 . . 108.9 n H4B1 C4B H4B2 . . 107.7 n O2B C5B C4B . . 110.2(2) n O2B C5B C6B . . 110.5(2) n C4B C5B C6B . . 110.5(2) n O2B C5B H5B . . 108.5 n C4B C5B H5B . . 108.5 n C6B C5B H5B . . 108.5 n O3B C6B C5B . . 107.8(2) n O3B C6B C1B . . 104.52(19) n C5B C6B C1B . . 110.6(2) n O3B C6B C7B . . 111.3(2) n C5B C6B C7B . . 119.3(2) n C1B C6B C7B . . 102.3(2) y C13B C7B C12B . . 107.1(2) n C13B C7B C8B . . 112.7(3) n C12B C7B C8B . . 109.6(2) n C13B C7B C6B . . 113.8(2) n C12B C7B C6B . . 111.8(2) n C8B C7B C6B . . 101.9(2) y C9B C8B C11B . . 99.7(2) n C9B C8B C7B . . 111.5(3) n C11B C8B C7B . . 103.2(2) n C9B C8B H8B . . 113.7 n C11B C8B H8B . . 113.7 n C7B C8B H8B . . 113.7 n C8B C9B C10B . . 102.1(2) n C8B C9B H9B1 . . 111.4 n C10B C9B H9B1 . . 111.4 n C8B C9B H9B2 . . 111.4 n C10B C9B H9B2 . . 111.4 n H9B1 C9B H9B2 . . 109.2 n C9B C10B C1B . . 104.2(2) n C9B C10B H10C . . 110.9 n C1B C10B H10C . . 110.9 n C9B C10B H10D . . 110.9 n C1B C10B H10D . . 110.9 n H10C C10B H10D . . 108.9 n C8B C11B C1B . . 94.4(2) n C8B C11B H11C . . 112.8 n C1B C11B H11C . . 112.8 n C8B C11B H11D . . 112.8 n C1B C11B H11D . . 112.8 n H11C C11B H11D . . 110.3 n C7B C12B H12D . . 109.5 n C7B C12B H12E . . 109.5 n H12D C12B H12E . . 109.5 n C7B C12B H12F . . 109.5 n H12D C12B H12F . . 109.5 n H12E C12B H12F . . 109.5 n C7B C13B H13D . . 109.5 n C7B C13B H13E . . 109.5 n H13D C13B H13E . . 109.5 n C7B C13B H13F . . 109.5 n H13D C13B H13F . . 109.5 n H13E C13B H13F . . 109.5 n C2B O1B H1B . . 109.5 n C5B O2B H2B1 . . 109.5 n C6B O3B H3B . . 109.5 n loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C11A C1A C2A O1A . . . . -67.4(3) n C6A C1A C2A O1A . . . . 177.2(2) y C10A C1A C2A O1A . . . . 52.6(3) n C11A C1A C2A C3A . . . . 172.7(2) n C6A C1A C2A C3A . . . . 57.3(3) n C10A C1A C2A C3A . . . . -67.3(3) n O1A C2A C3A C4A . . . . -176.8(2) y C1A C2A C3A C4A . . . . -54.3(3) n C2A C3A C4A C5A . . . . 53.9(3) n C3A C4A C5A O2A . . . . -175.2(2) y C3A C4A C5A C6A . . . . -55.2(3) n O2A C5A C6A O3A . . . . 63.7(3) y C4A C5A C6A O3A . . . . -57.2(3) y O2A C5A C6A C1A . . . . 179.1(2) y C4A C5A C6A C1A . . . . 58.2(3) n O2A C5A C6A C7A . . . . -62.4(3) n C4A C5A C6A C7A . . . . 176.8(2) n C2A C1A C6A O3A . . . . 55.6(3) y C11A C1A C6A O3A . . . . -72.9(2) n C10A C1A C6A O3A . . . . -178.2(2) y C2A C1A C6A C5A . . . . -60.1(3) n C11A C1A C6A C5A . . . . 171.3(2) n C10A C1A C6A C5A . . . . 66.0(3) n C2A C1A C6A C7A . . . . 171.6(2) n C11A C1A C6A C7A . . . . 43.0(2) n C10A C1A C6A C7A . . . . -62.2(3) n O3A C6A C7A C12A . . . . -12.1(3) y C5A C6A C7A C12A . . . . 112.4(3) n C1A C6A C7A C12A . . . . -125.2(2) n O3A C6A C7A C13A . . . . -134.7(3) y C5A C6A C7A C13A . . . . -10.2(4) n C1A C6A C7A C13A . . . . 112.2(3) n O3A C6A C7A C8A . . . . 104.1(2) n C5A C6A C7A C8A . . . . -131.4(2) n C1A C6A C7A C8A . . . . -9.0(2) y C12A C7A C8A C9A . . . . -163.7(3) n C13A C7A C8A C9A . . . . -44.1(3) n C6A C7A C8A C9A . . . . 78.0(3) n C12A C7A C8A C11A . . . . 89.9(3) n C13A C7A C8A C11A . . . . -150.5(3) n C6A C7A C8A C11A . . . . -28.3(3) n C11A C8A C9A C10A . . . . 42.4(3) n C7A C8A C9A C10A . . . . -66.5(3) n C8A C9A C10A C1A . . . . -7.9(3) n C2A C1A C10A C9A . . . . -160.5(2) n C11A C1A C10A C9A . . . . -29.2(3) n C6A C1A C10A C9A . . . . 75.3(3) n C9A C8A C11A C1A . . . . -60.0(2) n C7A C8A C11A C1A . . . . 54.5(2) n C2A C1A C11A C8A . . . . -179.9(2) n C6A C1A C11A C8A . . . . -59.3(2) n C10A C1A C11A C8A . . . . 54.0(2) n C11B C1B C2B O1B . . . . 65.0(3) n C6B C1B C2B O1B . . . . -178.8(2) y C10B C1B C2B O1B . . . . -54.3(3) n C11B C1B C2B C3B . . . . -175.3(2) n C6B C1B C2B C3B . . . . -59.1(3) n C10B C1B C2B C3B . . . . 65.4(3) n O1B C2B C3B C4B . . . . 177.1(2) y C1B C2B C3B C4B . . . . 55.7(3) n C2B C3B C4B C5B . . . . -53.1(3) n C3B C4B C5B O2B . . . . 174.6(2) y C3B C4B C5B C6B . . . . 52.2(3) n O2B C5B C6B O3B . . . . -63.8(3) y C4B C5B C6B O3B . . . . 58.4(3) y O2B C5B C6B C1B . . . . -177.5(2) y C4B C5B C6B C1B . . . . -55.2(3) n O2B C5B C6B C7B . . . . 64.3(3) n C4B C5B C6B C7B . . . . -173.4(2) n C2B C1B C6B O3B . . . . -55.9(2) y C11B C1B C6B O3B . . . . 73.4(2) n C10B C1B C6B O3B . . . . 178.5(2) y C2B C1B C6B C5B . . . . 59.8(3) n C11B C1B C6B C5B . . . . -170.9(2) n C10B C1B C6B C5B . . . . -65.7(3) n C2B C1B C6B C7B . . . . -172.1(2) n C11B C1B C6B C7B . . . . -42.8(2) n C10B C1B C6B C7B . . . . 62.4(3) n C5B C6B C7B C13B . . . . 9.4(3) n C1B C6B C7B C13B . . . . -112.9(3) n O3B C6B C7B C12B . . . . 14.5(3) y O3B C6B C7B C13B . . . . 135.9(2) y C5B C6B C7B C12B . . . . -112.0(3) n C1B C6B C7B C12B . . . . 125.6(2) n O3B C6B C7B C8B . . . . -102.4(2) n C5B C6B C7B C8B . . . . 131.0(2) n C1B C6B C7B C8B . . . . 8.7(2) y C13B C7B C8B C9B . . . . 44.7(3) n C12B C7B C8B C9B . . . . 163.8(2) n C6B C7B C8B C9B . . . . -77.6(3) n C13B C7B C8B C11B . . . . 150.9(2) n C12B C7B C8B C11B . . . . -90.0(3) n C6B C7B C8B C11B . . . . 28.6(3) n C11B C8B C9B C10B . . . . -43.0(3) n C7B C8B C9B C10B . . . . 65.5(3) n C8B C9B C10B C1B . . . . 8.4(3) n C2B C1B C10B C9B . . . . 160.0(2) n C11B C1B C10B C9B . . . . 28.9(3) n C6B C1B C10B C9B . . . . -75.9(3) n C9B C8B C11B C1B . . . . 60.5(2) n C7B C8B C11B C1B . . . . -54.4(2) n C2B C1B C11B C8B . . . . -179.2(2) n C6B C1B C11B C8B . . . . 59.5(2) n C10B C1B C11B C8B . . . . -54.0(2) n O1A C2A C5A O2A . . . . 175.0(4) n O1A C2A C6A O3A . . . . -132.2(3) n O1B C2B C5B O2B . . . . -175.0(4) n O1B C2B C6B O3B . . . . 128.3(3) n loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O1A H1A O1B . 0.82 1.99 2.754(3) 154 O3A H3A O2A . 0.82 2.45 2.826(2) 109 O3B H3B O2B . 0.82 2.57 2.861(3) 103 O2B H2B1 O1A 2_666 0.82 2.12 2.876(3) 154 O2A H2A1 O2B 1_546 0.82 2.09 2.908(3) 177 O3A H3A O2A 2_757 0.82 1.99 2.733(2) 151 O1B H1B O3B 2_766 0.82 2.17 2.971(3) 166 O3B H3B O3A 2_766 0.82 2.17 2.940(2) 155 pycifrw-4.4.6/tests/C13H22O3.cif000066400000000000000000000677541452033532300160640ustar00rootroot00000000000000############################################################################## ### ### ### Full Paper (Acta Crystallographica Section C) ### ### ### ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section C. It conforms to the editorial and technical # # requirements of Notes for Authors for Section C, and has been peer # # reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # Copyright International Union of Crystallography # # # ############################################################################## data_global _audit_creation_method ; manual editing of shelx97.cif ; _journal_date_recd_electronic 2002-04-30 _journal_date_accepted 2002-06-17 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_issue 8 _journal_page_first o474 _journal_page_last o476 _journal_paper_category FO _publ_contact_author_name 'Monika Mukherjee' _publ_contact_author_address ; Department of Solid State Physics Indian Association for the Cultivation of Science Jadavpur Calcutta 700 032 India ; _publ_contact_author_email sspmm@mahendra.iacs.res.in _publ_contact_author_fax '91 33 4732805' _publ_contact_author_phone '91 33 4733073' _publ_section_title ; (1SR,2RS,5RS,6SR,8RS)-7,7-dimethyltricyclo[6.2.1.0^1,6^]undecane-2,5,6-triol: a supramolecular framework built from O-H...O hydrogen bonds ; loop_ _publ_author_name _publ_author_address 'Mondal, Swastik' ; Department of Solid State Physics Indian Association for the Cultivation of Science Jadavpur Calcutta 700 032 India ; 'Mukherjee, Monika' ; Department of Solid State Physics Indian Association for the Cultivation of Science Jadavpur Calcutta 700 032 India ; 'Roy, Arnab' ; Department of Organic Chemistry Indian Association for the Cultivation of Science Jadavpur Calcutta 700 032 India ; 'Mukherjee, Debabrata' ; Department of Organic Chemistry Indian Association for the Cultivation of Science Jadavpur Calcutta 700 032 India ; 'Helliwell, Madeleine' ; Department of Chemistry University of Manchester Manchester M13 9PL England ; data_II _audit_creation_method SHELXL97 _chemical_name_systematic ; (1SR,2RS,5RS,6SR,8RS)-7,7-dimethyltricyclo[6.2.1.0^1,6^]undecane-2,5,6-triol ; _chemical_formula_moiety 'C13 H22 O3' _chemical_formula_sum 'C13 H22 O3' _chemical_formula_weight 226.31 _chemical_melting_point 453K _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.812(2) _cell_length_b 11.1410(10) _cell_length_c 11.443(2) _cell_angle_alpha 82.470(10) _cell_angle_beta 77.560(10) _cell_angle_gamma 89.460(10) _cell_volume 1210.8(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 18 _cell_measurement_theta_min 6.9 _cell_measurement_theta_max 8.1 _cell_measurement_temperature 293(2) _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_crystal_density_diffrn 1.241 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 496 _exptl_absorpt_coefficient_mu 0.086 _exptl_absorpt_correction_type none _diffrn_ambient_temperature 293(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku AFC-5R' _diffrn_measurement_method \w/2\q _diffrn_reflns_number 4499 _diffrn_reflns_av_R_equivalents 0.015 _diffrn_reflns_av_sigmaI/netI 0.039 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -1.09 _reflns_number_total 4259 _reflns_number_gt 2972 _reflns_threshold_expression 'I>2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.094 _refine_ls_R_factor_gt 0.054 _refine_ls_wR_factor_gt 0.132 _refine_ls_wR_factor_ref 0.156 _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_restrained_S_all 1.101 _refine_ls_number_reflns 4259 _refine_ls_number_parameters 299 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.9623P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.014 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.24 _refine_diff_density_min -0.21 _refine_ls_extinction_method none _refine_ls_extinction_coef none loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1995) ; _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1995)' _computing_structure_solution 'MULTAN-88 (Debaerdemaeker et al., 1988)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'ZORTEP (Zsolnai, 1995) and WinGX (Farrugia, 1999)' _computing_publication_material 'SHELXL97 and PARST (Nardelli, 1995)' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1A 0.7141(3) 0.2593(2) 0.9184(2) 0.0303(6) Uani d . 1 . . C C2A 0.6901(3) 0.2018(2) 0.8106(2) 0.0336(6) Uani d . 1 . . C H2A 0.7796 0.1978 0.7535 0.040 Uiso calc R 1 . . H C3A 0.6296(3) 0.0742(3) 0.8510(3) 0.0410(7) Uani d . 1 . . C H3A1 0.6222 0.0370 0.7806 0.049 Uiso calc R 1 . . H H3A2 0.5363 0.0784 0.9002 0.049 Uiso calc R 1 . . H C4A 0.7192(3) -0.0050(2) 0.9236(3) 0.0383(7) Uani d . 1 . . C H4A1 0.6725 -0.0828 0.9531 0.046 Uiso calc R 1 . . H H4A2 0.8078 -0.0191 0.8709 0.046 Uiso calc R 1 . . H C5A 0.7465(3) 0.0526(2) 1.0304(2) 0.0306(6) Uani d . 1 . . C H5A 0.6579 0.0596 1.0880 0.037 Uiso calc R 1 . . H C6A 0.8121(3) 0.1796(2) 0.9847(2) 0.0281(6) Uani d . 1 . . C C7A 0.8437(3) 0.2627(3) 1.0796(2) 0.0383(7) Uani d . 1 . . C C8A 0.7786(3) 0.3848(3) 1.0373(3) 0.0409(7) Uani d . 1 . . C H8A 0.8228 0.4562 1.0561 0.049 Uiso calc R 1 . . H C9A 0.6201(3) 0.3799(3) 1.0801(3) 0.0490(8) Uani d . 1 . . C H9A1 0.5797 0.4578 1.0608 0.059 Uiso calc R 1 . . H H9A2 0.5926 0.3545 1.1664 0.059 Uiso calc R 1 . . H C10A 0.5768(3) 0.2844(3) 1.0080(3) 0.0396(7) Uani d . 1 . . C H10A 0.5062 0.3157 0.9651 0.048 Uiso calc R 1 . . H H10B 0.5408 0.2113 1.0610 0.048 Uiso calc R 1 . . H C11A 0.7907(3) 0.3824(2) 0.9017(2) 0.0363(7) Uani d . 1 . . C H11A 0.8866 0.3808 0.8573 0.044 Uiso calc R 1 . . H H11B 0.7417 0.4481 0.8651 0.044 Uiso calc R 1 . . H C12A 1.0010(3) 0.2824(3) 1.0680(3) 0.0561(9) Uani d . 1 . . C H12A 1.0422 0.3190 0.9875 0.084 Uiso calc R 1 . . H H12B 1.0435 0.2058 1.0843 0.084 Uiso calc R 1 . . H H12C 1.0156 0.3345 1.1248 0.084 Uiso calc R 1 . . H C13A 0.7803(4) 0.2134(3) 1.2117(3) 0.0587(10) Uani d . 1 . . C H13A 0.6836 0.1927 1.2200 0.088 Uiso calc R 1 . . H H13B 0.7882 0.2742 1.2623 0.088 Uiso calc R 1 . . H H13C 0.8294 0.1426 1.2355 0.088 Uiso calc R 1 . . H O1A 0.59473(19) 0.2694(2) 0.74991(18) 0.0453(5) Uani d . 1 . . O H1A 0.6369 0.3255 0.7029 0.068 Uiso calc R 1 . . H O2A 0.84002(19) -0.01982(17) 1.08956(18) 0.0385(5) Uani d . 1 . . O H2A1 0.7973 -0.0787 1.1316 0.058 Uiso calc R 1 . . H O3A 0.93661(17) 0.16502(17) 0.89587(15) 0.0319(4) Uani d . 1 . . O H3A 0.9861 0.1147 0.9245 0.048 Uiso calc R 1 . . H C1B 0.7940(3) 0.6323(2) 0.5335(2) 0.0300(6) Uani d . 1 . . C C2B 0.8156(3) 0.5029(2) 0.5043(2) 0.0330(6) Uani d . 1 . . C H2B 0.9074 0.4977 0.4509 0.040 Uiso calc R 1 . . H C3B 0.7034(3) 0.4690(2) 0.4412(3) 0.0359(6) Uani d . 1 . . C H3B1 0.6133 0.4672 0.4967 0.043 Uiso calc R 1 . . H H3B2 0.7205 0.3884 0.4186 0.043 Uiso calc R 1 . . H C4B 0.6993(3) 0.5582(3) 0.3280(3) 0.0396(7) Uani d . 1 . . C H4B1 0.7835 0.5499 0.2673 0.048 Uiso calc R 1 . . H H4B2 0.6203 0.5372 0.2956 0.048 Uiso calc R 1 . . H C5B 0.6875(3) 0.6889(2) 0.3516(2) 0.0313(6) Uani d . 1 . . C H5B 0.5961 0.6992 0.4039 0.038 Uiso calc R 1 . . H C6B 0.8003(2) 0.7213(2) 0.4158(2) 0.0280(6) Uani d . 1 . . C C7B 0.7980(3) 0.8496(2) 0.4626(3) 0.0362(7) Uani d . 1 . . C C8B 0.8150(3) 0.8138(3) 0.5955(3) 0.0426(7) Uani d . 1 . . C H8B 0.8596 0.8772 0.6269 0.051 Uiso calc R 1 . . H C9B 0.6780(3) 0.7643(3) 0.6783(3) 0.0531(9) Uani d . 1 . . C H9B1 0.6023 0.8200 0.6727 0.064 Uiso calc R 1 . . H H9B2 0.6867 0.7480 0.7617 0.064 Uiso calc R 1 . . H C10B 0.6553(3) 0.6465(3) 0.6274(3) 0.0387(7) Uani d . 1 . . C H10C 0.5762 0.6530 0.5887 0.046 Uiso calc R 1 . . H H10D 0.6393 0.5781 0.6909 0.046 Uiso calc R 1 . . H C11B 0.8977(3) 0.6965(3) 0.5892(2) 0.0391(7) Uani d . 1 . . C H11C 0.9049 0.6565 0.6682 0.047 Uiso calc R 1 . . H H11D 0.9896 0.7082 0.5365 0.047 Uiso calc R 1 . . H C12B 0.9221(3) 0.9312(3) 0.3914(3) 0.0434(7) Uani d . 1 . . C H12D 1.0079 0.8942 0.4026 0.065 Uiso calc R 1 . . H H12E 0.9155 1.0087 0.4201 0.065 Uiso calc R 1 . . H H12F 0.9203 0.9417 0.3071 0.065 Uiso calc R 1 . . H C13B 0.6646(3) 0.9206(3) 0.4549(3) 0.0571(9) Uani d . 1 . . C H13D 0.6635 0.9908 0.4956 0.086 Uiso calc R 1 . . H H13E 0.5845 0.8700 0.4927 0.086 Uiso calc R 1 . . H H13F 0.6625 0.9453 0.3718 0.086 Uiso calc R 1 . . H O1B 0.8074(2) 0.41898(19) 0.61185(18) 0.0459(6) Uani d . 1 . . O H1B 0.8856 0.3947 0.6156 0.069 Uiso calc R 1 . . H O2B 0.6974(2) 0.76823(19) 0.23988(18) 0.0438(5) Uani d . 1 . . O H2B1 0.6220 0.7690 0.2199 0.066 Uiso calc R 1 . . H O3B 0.93444(17) 0.70004(17) 0.33988(16) 0.0320(4) Uani d . 1 . . O H3B 0.9459 0.7466 0.2767 0.048 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1A 0.0273(13) 0.0295(14) 0.0315(14) 0.0018(11) -0.0054(11) 0.0037(11) C2A 0.0269(14) 0.0401(16) 0.0325(14) -0.0007(12) -0.0084(11) 0.0033(12) C3A 0.0406(16) 0.0428(17) 0.0409(17) -0.0081(13) -0.0133(13) -0.0019(13) C4A 0.0371(16) 0.0312(15) 0.0445(17) -0.0042(12) -0.0060(13) -0.0019(13) C5A 0.0257(13) 0.0296(14) 0.0328(14) 0.0024(11) -0.0027(11) 0.0031(11) C6A 0.0261(13) 0.0300(14) 0.0249(13) -0.0015(11) -0.0016(10) 0.0018(11) C7A 0.0480(17) 0.0338(15) 0.0349(15) 0.0013(13) -0.0119(13) -0.0068(12) C8A 0.0490(18) 0.0320(16) 0.0428(17) 0.0007(13) -0.0105(14) -0.0076(13) C9A 0.055(2) 0.0422(18) 0.0481(18) 0.0172(15) -0.0045(15) -0.0102(15) C10A 0.0314(15) 0.0378(16) 0.0446(17) 0.0053(12) -0.0009(13) 0.0004(13) C11A 0.0376(16) 0.0318(15) 0.0367(15) 0.0021(12) -0.0067(12) 0.0037(12) C12A 0.058(2) 0.056(2) 0.067(2) -0.0009(17) -0.0346(18) -0.0182(18) C13A 0.097(3) 0.0470(19) 0.0328(17) 0.0111(19) -0.0162(18) -0.0059(14) O1A 0.0314(11) 0.0587(14) 0.0440(12) -0.0064(9) -0.0166(9) 0.0144(10) O2A 0.0324(10) 0.0347(11) 0.0427(11) 0.0016(8) -0.0055(9) 0.0120(9) O3A 0.0251(9) 0.0370(11) 0.0300(10) 0.0044(8) -0.0032(8) 0.0045(8) C1B 0.0242(13) 0.0374(15) 0.0271(13) -0.0014(11) -0.0049(11) 0.0000(11) C2B 0.0262(13) 0.0340(15) 0.0342(14) -0.0005(11) -0.0033(11) 0.0067(12) C3B 0.0363(15) 0.0290(14) 0.0426(16) -0.0040(12) -0.0084(13) -0.0047(12) C4B 0.0429(17) 0.0405(17) 0.0394(16) -0.0067(13) -0.0183(13) -0.0040(13) C5B 0.0286(14) 0.0351(15) 0.0296(14) -0.0008(11) -0.0094(11) 0.0030(11) C6B 0.0220(13) 0.0332(14) 0.0275(13) 0.0007(11) -0.0035(10) -0.0023(11) C7B 0.0359(15) 0.0307(15) 0.0418(16) -0.0041(12) -0.0072(13) -0.0058(12) C8B 0.0457(18) 0.0488(18) 0.0337(15) -0.0103(14) -0.0038(13) -0.0145(13) C9B 0.055(2) 0.059(2) 0.0406(18) -0.0038(16) 0.0060(15) -0.0172(16) C10B 0.0327(15) 0.0457(17) 0.0336(15) -0.0046(13) 0.0003(12) -0.0023(13) C11B 0.0366(15) 0.0540(19) 0.0258(14) -0.0103(13) -0.0080(12) 0.0011(13) C12B 0.0503(18) 0.0342(16) 0.0468(18) -0.0105(13) -0.0133(14) -0.0040(13) C13B 0.053(2) 0.0416(19) 0.079(2) 0.0132(15) -0.0128(18) -0.0182(18) O1B 0.0318(11) 0.0540(13) 0.0431(12) 0.0025(10) -0.0043(9) 0.0194(10) O2B 0.0408(12) 0.0500(13) 0.0408(11) -0.0068(10) -0.0198(9) 0.0126(9) O3B 0.0263(9) 0.0381(11) 0.0277(10) 0.0012(8) -0.0020(8) 0.0033(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1A C2A . 1.524(4) y C1A C11A . 1.539(4) n C1A C6A . 1.552(3) n C1A C10A . 1.555(4) n C2A O1A . 1.434(3) y C2A C3A . 1.521(4) n C2A H2A . 0.9800 n C3A C4A . 1.533(4) n C3A H3A1 . 0.9700 n C3A H3A2 . 0.9700 n C4A C5A . 1.525(4) n C4A H4A1 . 0.9700 n C4A H4A2 . 0.9700 n C5A O2A . 1.436(3) y C5A C6A . 1.539(3) n C5A H5A . 0.9800 n C6A O3A . 1.434(3) y C6A C7A . 1.596(4) y C7A C12A . 1.536(4) n C7A C13A . 1.535(4) n C7A C8A . 1.561(4) y C8A C9A . 1.526(4) n C8A C11A . 1.535(4) n C8A H8A . 0.9800 n C9A C10A . 1.543(4) n C9A H9A1 . 0.9700 n C9A H9A2 . 0.9700 n C10A H10A . 0.9700 n C10A H10B . 0.9700 n C11A H11A . 0.9700 n C11A H11B . 0.9700 n C12A H12A . 0.9600 n C12A H12B . 0.9600 n C12A H12C . 0.9600 n C13A H13A . 0.9600 n C13A H13B . 0.9600 n C13A H13C . 0.9600 n O1A H1A . 0.8200 n O2A H2A1 . 0.8200 n O3A H3A . 0.8200 n C1B C2B . 1.524(4) y C1B C11B . 1.538(4) n C1B C6B . 1.555(3) n C1B C10B . 1.562(4) n C2B O1B . 1.433(3) y C2B C3B . 1.517(4) n C2B H2B . 0.9800 n C3B C4B . 1.533(4) n C3B H3B1 . 0.9700 n C3B H3B2 . 0.9700 n C4B C5B . 1.515(4) n C4B H4B1 . 0.9700 n C4B H4B2 . 0.9700 n C5B O2B . 1.441(3) y C5B C6B . 1.523(4) n C5B H5B . 0.9800 n C6B O3B . 1.449(3) y C6B C7B . 1.589(4) y C7B C13B . 1.535(4) n C7B C12B . 1.541(4) n C7B C8B . 1.565(4) y C8B C9B . 1.529(4) n C8B C11B . 1.534(4) n C8B H8B . 0.9800 n C9B C10B . 1.541(4) n C9B H9B1 . 0.9700 n C9B H9B2 . 0.9700 n C10B H10C . 0.9700 n C10B H10D . 0.9700 n C11B H11C . 0.9700 n C11B H11D . 0.9700 n C12B H12D . 0.9600 n C12B H12E . 0.9600 n C12B H12F . 0.9600 n C13B H13D . 0.9600 n C13B H13E . 0.9600 n C13B H13F . 0.9600 n O1B H1B . 0.8200 n O2B H2B1 . 0.8200 n O3B H3B . 0.8200 n loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2A C1A C11A . . 121.4(2) n C2A C1A C6A . . 110.0(2) y C11A C1A C6A . . 99.5(2) y C2A C1A C10A . . 113.5(2) n C11A C1A C10A . . 100.6(2) y C6A C1A C10A . . 110.6(2) n O1A C2A C3A . . 107.5(2) n O1A C2A C1A . . 112.0(2) n C3A C2A C1A . . 110.6(2) n O1A C2A H2A . . 108.9 n C3A C2A H2A . . 108.9 n C1A C2A H2A . . 108.9 n C2A C3A C4A . . 112.2(2) n C2A C3A H3A1 . . 109.2 n C4A C3A H3A1 . . 109.2 n C2A C3A H3A2 . . 109.2 n C4A C3A H3A2 . . 109.2 n H3A1 C3A H3A2 . . 107.9 n C5A C4A C3A . . 112.5(2) n C5A C4A H4A1 . . 109.1 n C3A C4A H4A1 . . 109.1 n C5A C4A H4A2 . . 109.1 n C3A C4A H4A2 . . 109.1 n H4A1 C4A H4A2 . . 107.8 n O2A C5A C4A . . 110.5(2) n O2A C5A C6A . . 109.2(2) n C4A C5A C6A . . 109.1(2) n O2A C5A H5A . . 109.3 n C4A C5A H5A . . 109.3 n C6A C5A H5A . . 109.3 n O3A C6A C5A . . 107.1(2) n O3A C6A C1A . . 106.38(19) n C5A C6A C1A . . 110.3(2) n O3A C6A C7A . . 110.3(2) n C5A C6A C7A . . 119.3(2) n C1A C6A C7A . . 102.8(2) y C12A C7A C13A . . 107.7(3) n C12A C7A C8A . . 109.1(2) n C13A C7A C8A . . 112.7(2) n C12A C7A C6A . . 112.0(2) n C13A C7A C6A . . 114.0(2) n C8A C7A C6A . . 101.2(2) y C9A C8A C11A . . 99.9(2) n C9A C8A C7A . . 110.9(2) n C11A C8A C7A . . 103.7(2) n C9A C8A H8A . . 113.7 n C11A C8A H8A . . 113.7 n C7A C8A H8A . . 113.7 n C8A C9A C10A . . 102.2(2) n C8A C9A H9A1 . . 111.3 n C10A C9A H9A1 . . 111.3 n C8A C9A H9A2 . . 111.3 n C10A C9A H9A2 . . 111.3 n H9A1 C9A H9A2 . . 109.2 n C9A C10A C1A . . 104.1(2) n C9A C10A H10A . . 110.9 n C1A C10A H10A . . 110.9 n C9A C10A H10B . . 110.9 n C1A C10A H10B . . 110.9 n H10A C10A H10B . . 108.9 n C8A C11A C1A . . 94.4(2) n C8A C11A H11A . . 112.8 n C1A C11A H11A . . 112.8 n C8A C11A H11B . . 112.8 n C1A C11A H11B . . 112.8 n H11A C11A H11B . . 110.3 n C7A C12A H12A . . 109.5 n C7A C12A H12B . . 109.5 n H12A C12A H12B . . 109.5 n C7A C12A H12C . . 109.5 n H12A C12A H12C . . 109.5 n H12B C12A H12C . . 109.5 n C7A C13A H13A . . 109.5 n C7A C13A H13B . . 109.5 n H13A C13A H13B . . 109.5 n C7A C13A H13C . . 109.5 n H13A C13A H13C . . 109.5 n H13B C13A H13C . . 109.5 n C2A O1A H1A . . 109.5 n C5A O2A H2A1 . . 109.5 n C6A O3A H3A . . 109.5 n C2B C1B C11B . . 121.8(2) n C2B C1B C6B . . 110.2(2) y C11B C1B C6B . . 99.8(2) y C2B C1B C10B . . 112.7(2) n C11B C1B C10B . . 100.4(2) y C6B C1B C10B . . 110.9(2) n O1B C2B C3B . . 108.5(2) n O1B C2B C1B . . 111.2(2) n C3B C2B C1B . . 109.3(2) n O1B C2B H2B . . 109.3 n C3B C2B H2B . . 109.3 n C1B C2B H2B . . 109.3 n C2B C3B C4B . . 112.2(2) n C2B C3B H3B1 . . 109.2 n C4B C3B H3B1 . . 109.2 n C2B C3B H3B2 . . 109.2 n C4B C3B H3B2 . . 109.2 n H3B1 C3B H3B2 . . 107.9 n C5B C4B C3B . . 113.3(2) n C5B C4B H4B1 . . 108.9 n C3B C4B H4B1 . . 108.9 n C5B C4B H4B2 . . 108.9 n C3B C4B H4B2 . . 108.9 n H4B1 C4B H4B2 . . 107.7 n O2B C5B C4B . . 110.2(2) n O2B C5B C6B . . 110.5(2) n C4B C5B C6B . . 110.5(2) n O2B C5B H5B . . 108.5 n C4B C5B H5B . . 108.5 n C6B C5B H5B . . 108.5 n O3B C6B C5B . . 107.8(2) n O3B C6B C1B . . 104.52(19) n C5B C6B C1B . . 110.6(2) n O3B C6B C7B . . 111.3(2) n C5B C6B C7B . . 119.3(2) n C1B C6B C7B . . 102.3(2) y C13B C7B C12B . . 107.1(2) n C13B C7B C8B . . 112.7(3) n C12B C7B C8B . . 109.6(2) n C13B C7B C6B . . 113.8(2) n C12B C7B C6B . . 111.8(2) n C8B C7B C6B . . 101.9(2) y C9B C8B C11B . . 99.7(2) n C9B C8B C7B . . 111.5(3) n C11B C8B C7B . . 103.2(2) n C9B C8B H8B . . 113.7 n C11B C8B H8B . . 113.7 n C7B C8B H8B . . 113.7 n C8B C9B C10B . . 102.1(2) n C8B C9B H9B1 . . 111.4 n C10B C9B H9B1 . . 111.4 n C8B C9B H9B2 . . 111.4 n C10B C9B H9B2 . . 111.4 n H9B1 C9B H9B2 . . 109.2 n C9B C10B C1B . . 104.2(2) n C9B C10B H10C . . 110.9 n C1B C10B H10C . . 110.9 n C9B C10B H10D . . 110.9 n C1B C10B H10D . . 110.9 n H10C C10B H10D . . 108.9 n C8B C11B C1B . . 94.4(2) n C8B C11B H11C . . 112.8 n C1B C11B H11C . . 112.8 n C8B C11B H11D . . 112.8 n C1B C11B H11D . . 112.8 n H11C C11B H11D . . 110.3 n C7B C12B H12D . . 109.5 n C7B C12B H12E . . 109.5 n H12D C12B H12E . . 109.5 n C7B C12B H12F . . 109.5 n H12D C12B H12F . . 109.5 n H12E C12B H12F . . 109.5 n C7B C13B H13D . . 109.5 n C7B C13B H13E . . 109.5 n H13D C13B H13E . . 109.5 n C7B C13B H13F . . 109.5 n H13D C13B H13F . . 109.5 n H13E C13B H13F . . 109.5 n C2B O1B H1B . . 109.5 n C5B O2B H2B1 . . 109.5 n C6B O3B H3B . . 109.5 n loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C11A C1A C2A O1A . . . . -67.4(3) n C6A C1A C2A O1A . . . . 177.2(2) y C10A C1A C2A O1A . . . . 52.6(3) n C11A C1A C2A C3A . . . . 172.7(2) n C6A C1A C2A C3A . . . . 57.3(3) n C10A C1A C2A C3A . . . . -67.3(3) n O1A C2A C3A C4A . . . . -176.8(2) y C1A C2A C3A C4A . . . . -54.3(3) n C2A C3A C4A C5A . . . . 53.9(3) n C3A C4A C5A O2A . . . . -175.2(2) y C3A C4A C5A C6A . . . . -55.2(3) n O2A C5A C6A O3A . . . . 63.7(3) y C4A C5A C6A O3A . . . . -57.2(3) y O2A C5A C6A C1A . . . . 179.1(2) y C4A C5A C6A C1A . . . . 58.2(3) n O2A C5A C6A C7A . . . . -62.4(3) n C4A C5A C6A C7A . . . . 176.8(2) n C2A C1A C6A O3A . . . . 55.6(3) y C11A C1A C6A O3A . . . . -72.9(2) n C10A C1A C6A O3A . . . . -178.2(2) y C2A C1A C6A C5A . . . . -60.1(3) n C11A C1A C6A C5A . . . . 171.3(2) n C10A C1A C6A C5A . . . . 66.0(3) n C2A C1A C6A C7A . . . . 171.6(2) n C11A C1A C6A C7A . . . . 43.0(2) n C10A C1A C6A C7A . . . . -62.2(3) n O3A C6A C7A C12A . . . . -12.1(3) y C5A C6A C7A C12A . . . . 112.4(3) n C1A C6A C7A C12A . . . . -125.2(2) n O3A C6A C7A C13A . . . . -134.7(3) y C5A C6A C7A C13A . . . . -10.2(4) n C1A C6A C7A C13A . . . . 112.2(3) n O3A C6A C7A C8A . . . . 104.1(2) n C5A C6A C7A C8A . . . . -131.4(2) n C1A C6A C7A C8A . . . . -9.0(2) y C12A C7A C8A C9A . . . . -163.7(3) n C13A C7A C8A C9A . . . . -44.1(3) n C6A C7A C8A C9A . . . . 78.0(3) n C12A C7A C8A C11A . . . . 89.9(3) n C13A C7A C8A C11A . . . . -150.5(3) n C6A C7A C8A C11A . . . . -28.3(3) n C11A C8A C9A C10A . . . . 42.4(3) n C7A C8A C9A C10A . . . . -66.5(3) n C8A C9A C10A C1A . . . . -7.9(3) n C2A C1A C10A C9A . . . . -160.5(2) n C11A C1A C10A C9A . . . . -29.2(3) n C6A C1A C10A C9A . . . . 75.3(3) n C9A C8A C11A C1A . . . . -60.0(2) n C7A C8A C11A C1A . . . . 54.5(2) n C2A C1A C11A C8A . . . . -179.9(2) n C6A C1A C11A C8A . . . . -59.3(2) n C10A C1A C11A C8A . . . . 54.0(2) n C11B C1B C2B O1B . . . . 65.0(3) n C6B C1B C2B O1B . . . . -178.8(2) y C10B C1B C2B O1B . . . . -54.3(3) n C11B C1B C2B C3B . . . . -175.3(2) n C6B C1B C2B C3B . . . . -59.1(3) n C10B C1B C2B C3B . . . . 65.4(3) n O1B C2B C3B C4B . . . . 177.1(2) y C1B C2B C3B C4B . . . . 55.7(3) n C2B C3B C4B C5B . . . . -53.1(3) n C3B C4B C5B O2B . . . . 174.6(2) y C3B C4B C5B C6B . . . . 52.2(3) n O2B C5B C6B O3B . . . . -63.8(3) y C4B C5B C6B O3B . . . . 58.4(3) y O2B C5B C6B C1B . . . . -177.5(2) y C4B C5B C6B C1B . . . . -55.2(3) n O2B C5B C6B C7B . . . . 64.3(3) n C4B C5B C6B C7B . . . . -173.4(2) n C2B C1B C6B O3B . . . . -55.9(2) y C11B C1B C6B O3B . . . . 73.4(2) n C10B C1B C6B O3B . . . . 178.5(2) y C2B C1B C6B C5B . . . . 59.8(3) n C11B C1B C6B C5B . . . . -170.9(2) n C10B C1B C6B C5B . . . . -65.7(3) n C2B C1B C6B C7B . . . . -172.1(2) n C11B C1B C6B C7B . . . . -42.8(2) n C10B C1B C6B C7B . . . . 62.4(3) n C5B C6B C7B C13B . . . . 9.4(3) n C1B C6B C7B C13B . . . . -112.9(3) n O3B C6B C7B C12B . . . . 14.5(3) y O3B C6B C7B C13B . . . . 135.9(2) y C5B C6B C7B C12B . . . . -112.0(3) n C1B C6B C7B C12B . . . . 125.6(2) n O3B C6B C7B C8B . . . . -102.4(2) n C5B C6B C7B C8B . . . . 131.0(2) n C1B C6B C7B C8B . . . . 8.7(2) y C13B C7B C8B C9B . . . . 44.7(3) n C12B C7B C8B C9B . . . . 163.8(2) n C6B C7B C8B C9B . . . . -77.6(3) n C13B C7B C8B C11B . . . . 150.9(2) n C12B C7B C8B C11B . . . . -90.0(3) n C6B C7B C8B C11B . . . . 28.6(3) n C11B C8B C9B C10B . . . . -43.0(3) n C7B C8B C9B C10B . . . . 65.5(3) n C8B C9B C10B C1B . . . . 8.4(3) n C2B C1B C10B C9B . . . . 160.0(2) n C11B C1B C10B C9B . . . . 28.9(3) n C6B C1B C10B C9B . . . . -75.9(3) n C9B C8B C11B C1B . . . . 60.5(2) n C7B C8B C11B C1B . . . . -54.4(2) n C2B C1B C11B C8B . . . . -179.2(2) n C6B C1B C11B C8B . . . . 59.5(2) n C10B C1B C11B C8B . . . . -54.0(2) n O1A C2A C5A O2A . . . . 175.0(4) n O1A C2A C6A O3A . . . . -132.2(3) n O1B C2B C5B O2B . . . . -175.0(4) n O1B C2B C6B O3B . . . . 128.3(3) n loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O1A H1A O1B . 0.82 1.99 2.754(3) 154 O3A H3A O2A . 0.82 2.45 2.826(2) 109 O3B H3B O2B . 0.82 2.57 2.861(3) 103 O2B H2B1 O1A 2_666 0.82 2.12 2.876(3) 154 O2A H2A1 O2B 1_546 0.82 2.09 2.908(3) 177 O3A H3A O2A 2_757 0.82 1.99 2.733(2) 151 O1B H1B O3B 2_766 0.82 2.17 2.971(3) 166 O3B H3B O3A 2_766 0.82 2.17 2.940(2) 155 pycifrw-4.4.6/tests/README000066400000000000000000000001221452033532300152250ustar00rootroot00000000000000These are the test files from the IUCr for testing CIF file reading capabilities. pycifrw-4.4.6/tests/ag03.cif000066400000000000000000010336061452033532300156000ustar00rootroot00000000000000################################################################################ # CIF File generated by PPDA # For information on this format, see the links at http://www.iucr.org # ################################################################################ data_Strip_1 _anbf_ip_scan_initiated 2003-22-11T05:57 _audit_creation_method 'Created by program PPDA' _computing_data_collection 'Spec v 4.10 (Certified Scientific Software,1998)' _computing_data_reduction 'PPDA Version 1.77 ASRP/ANSTO,1999-' _diffrn_detector 'Image plates' _diffrn_detector_area_resol_mean 10 _diffrn_detector_type 'Fuji Photo Film Company,BaFBr:Eu phosphor' _diffrn_radiation_probe x-ray _diffrn_source synchrotron _diffrn_source_type 'KEK-PF bending magnet beamline 20B' _pd_block_id 2004-01-19T15:19|Strip_1|unknown|ANBF,KEK/PF,Japan _pd_instr_dist_mono/spec 3080 _pd_instr_dist_spec/detc 573 _pd_instr_dist_src/mono 10860 _pd_instr_divg_ax_src/mono 0.0106 _pd_instr_divg_eq_src/mono 0.000739 _pd_instr_geometry Debye-Scherrer _pd_instr_location 'Australian National Beamline Facility, KEK/PF, Tsukuba, Japan' _pd_instr_monochr_post_spec none _pd_instr_monochr_pre_spec 'Si (111) channel cut' _pd_instr_source_size_ax 0.391 _pd_instr_source_size_eq 0.059 _pd_meas_rocking_angle 360.0 _pd_meas_rocking_axis omega _pd_meas_scan_method fixed _pd_meas_units_of_intensity 'Log intensity proportional to image plate pixel value' _pd_proc_info_data_reduction ; Raw image pixels x_{log} were converted to linear counts x_{lin} using the equation: x_{lin} = 4.00 * 10 ^ ( 4/65536 * x_{log} - 4/2) ; _pd_proc_info_datetime 2004-01-19T15:19 _pd_proc_number_of_points 8040 _pd_spec_mount_mode transmission _pd_spec_orientation horizontal loop_ _audit_conform_dict_location _audit_conform_dict_name _audit_conform_dict_version ftp://ftp.iucr.org/pub/cif_core.dic cif_core.dic 2.1 ftp://ftp.iucr.org/pub/cif_pd.dic cif_pd.dic 1.0 loop_ _pd_proc_2theta_corrected _pd_proc_intensity_total _pd_proc_intensity_total_esd 15.17528 4.00000 0.16765 15.18029 4.00000 0.16765 15.18530 4.00000 0.16765 15.19032 4.00000 0.16765 15.19533 4.00000 0.16765 15.20034 4.00000 0.16765 15.20535 4.00000 0.16765 15.21037 4.00000 0.16765 15.21538 4.00000 0.16765 15.22039 4.00000 0.16765 15.22541 4.00000 0.16765 15.23042 4.00000 0.16765 15.23543 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48.35731 22.01322 448.34696 55.28687 22.01823 509.72872 62.49731 22.02324 584.82794 71.94358 22.02826 664.52659 79.30143 22.03327 756.74629 86.42113 22.03828 844.03333 93.17745 22.04330 947.86960 87.67712 22.04831 1050.11853 83.73922 22.05332 1149.60971 82.10692 22.05834 1237.02233 84.50817 22.06335 1334.74437 112.69942 22.06836 1439.25829 174.88722 22.07338 1615.28958 286.82085 22.07839 1893.25391 385.58666 22.08340 2261.55534 360.66647 22.08841 2607.19283 221.31905 22.09343 2731.08574 337.36226 22.09844 2478.47276 473.08880 22.10345 2015.42770 444.67570 22.10847 1521.31366 313.34271 22.11348 1174.83546 198.76484 22.11849 952.29727 130.54241 22.12351 811.01266 97.66071 22.12852 704.73133 78.54956 22.13353 625.18470 69.76458 22.13855 555.04270 61.83901 22.14356 488.97817 51.64907 22.14857 434.38763 45.07577 22.15359 385.60070 37.98288 22.15860 342.86970 34.00206 22.16361 307.31501 28.95434 22.16863 277.18013 24.37681 22.17364 251.69306 21.69094 22.17865 228.97750 19.37383 22.18366 209.53199 18.48233 22.18868 191.29702 15.33919 22.19369 177.68341 13.34515 22.19870 164.69234 12.65600 22.20372 155.19546 11.37704 22.20873 145.35159 8.72608 22.21374 138.98379 7.77753 22.21876 131.98657 6.96076 22.22377 129.99459 7.11473 22.22878 126.95183 5.80487 22.23380 124.79873 7.04158 22.23881 124.64649 6.82606 22.24382 125.08774 5.73593 22.24884 123.30010 6.01161 22.25385 124.18790 6.26152 22.25886 122.76676 6.52220 22.26388 120.67576 6.28317 22.26889 119.71308 5.95356 22.27390 118.89666 6.51042 22.27891 117.87349 6.36560 22.28393 117.57869 6.35930 22.28894 117.81898 5.71153 22.29395 117.73450 5.92234 22.29897 116.44450 5.94498 22.30398 115.10659 5.67288 22.30899 113.36550 5.79949 22.31401 114.78268 5.28668 22.31902 114.61685 5.87750 22.32403 116.33554 6.04614 22.32905 116.72386 6.00148 22.33406 119.48187 6.54310 22.33907 121.67720 6.94714 22.34409 125.88850 7.41499 22.34910 131.10698 7.22571 22.35411 136.12726 8.23752 22.35913 141.78415 9.89162 22.36414 150.43144 11.14840 22.36915 157.74079 11.09696 22.37416 171.45423 15.26060 22.37918 186.42307 17.75628 22.38419 207.63250 23.28068 22.38920 233.33375 29.01332 22.39422 268.21255 38.93138 22.39923 308.59605 48.76603 22.40424 366.72287 59.90535 22.40926 435.99074 74.29938 22.41427 527.95107 86.87457 22.41928 628.75680 90.43027 22.42430 729.87626 84.17859 22.42931 824.16879 61.72256 22.43432 897.94540 33.94332 22.43934 920.08406 42.38624 22.44435 896.71783 79.23745 22.44936 811.93321 104.44343 22.45438 692.08540 105.23769 22.45939 563.87184 87.11078 22.46440 453.30811 60.00881 22.46941 383.54388 32.12593 22.47443 344.84934 14.98836 22.47944 340.45003 23.97155 22.48445 360.87414 37.31152 22.48947 398.31825 43.89474 22.49448 449.52915 43.11931 22.49949 498.07859 36.38116 22.50451 541.46767 25.18066 22.50952 564.23912 17.62142 22.51453 566.15128 20.60693 22.51955 547.98156 26.98732 22.52456 526.06701 34.42266 22.52957 488.15207 36.45969 22.53459 450.01206 38.34703 22.53960 405.48898 37.16454 22.54461 363.46858 34.77248 22.54963 319.78788 29.56697 22.55464 287.74041 25.80010 22.55965 255.01066 22.30292 22.56466 228.35244 19.31819 22.56968 202.87948 17.36028 22.57469 183.67678 15.03550 22.57970 165.62651 13.24387 22.58472 151.21009 12.11763 22.58973 138.13561 9.99744 22.59474 127.90925 9.28313 22.59976 118.16859 8.59801 22.60477 111.85782 7.39291 22.60978 104.01637 6.47283 22.61480 99.53603 6.49584 22.61981 94.87050 5.54010 22.62482 91.21671 5.52821 22.62984 88.20985 4.62636 22.63485 86.10488 5.45767 22.63986 83.06095 5.30213 22.64488 81.37621 4.79824 22.64989 79.84204 4.65161 22.65490 78.27430 4.85035 22.65991 75.79550 4.50199 22.66493 74.70136 4.62720 22.66994 72.27455 4.36571 22.67495 70.89253 4.04826 22.67997 70.25335 4.39043 22.68498 69.70773 3.82377 22.68999 68.09119 4.35274 22.69501 68.19112 4.44185 22.70002 67.26187 3.63370 22.70503 66.83456 4.38716 22.71005 66.05170 4.22073 22.71506 66.31575 3.82975 22.72007 65.49170 4.05020 22.72509 66.26414 4.10801 22.73010 64.97439 4.57682 22.73511 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57.97373 4.70604 28.04404 60.18782 4.57234 28.04906 62.99519 4.56170 28.05407 66.07965 5.49078 28.05908 69.55313 5.15206 28.06409 73.52446 5.47674 28.06911 77.39074 6.83730 28.07412 81.53583 7.23547 28.07913 85.28117 6.77806 28.08415 89.05326 7.59643 28.08916 91.78607 6.96002 28.09417 93.64125 8.44575 28.09919 94.92692 8.04035 28.10420 94.44890 8.44935 28.10921 93.93353 7.48713 28.11423 90.88905 7.87745 28.11924 88.37889 7.30860 28.12425 82.85228 7.64550 28.12927 78.11873 7.56709 28.13428 72.20863 6.80925 28.13929 67.80354 6.17398 28.14430 63.46101 5.71836 28.14932 60.39676 5.74638 28.15433 58.47032 5.87720 28.15934 57.30885 5.36708 28.16436 56.40097 5.31840 28.16937 56.02213 4.78929 28.17438 56.88622 4.72519 28.17940 58.50810 4.76750 28.18441 59.13211 5.30958 28.18942 61.79787 5.33587 28.19444 64.29982 5.21222 28.19945 67.69124 5.45495 28.20446 70.39999 6.02756 28.20948 74.55406 5.90424 28.21449 77.26699 6.26945 28.21950 80.61114 6.40045 28.22452 84.11586 7.50555 28.22953 87.25278 7.00456 28.23454 89.11298 6.94763 28.23955 91.17683 6.61572 28.24457 91.96768 7.69358 28.24958 93.47939 7.76921 28.25459 95.09602 8.28156 28.25961 96.67450 8.06308 28.26462 96.43636 7.66401 28.26963 100.02913 7.97242 28.27465 102.60291 9.68077 28.27966 103.80381 11.28111 28.28467 101.93908 10.23397 28.28969 98.42007 8.61002 28.29470 92.38432 7.79472 28.29971 87.18782 7.39911 28.30473 83.89069 7.69473 28.30974 80.53456 6.85945 28.31475 77.91761 6.92295 28.31977 75.65482 6.78768 28.32478 74.20484 6.38475 28.32979 72.56420 6.30673 28.33480 71.12902 6.02790 28.33982 71.20085 6.97931 28.34483 69.35340 6.60323 28.34984 68.58341 6.14164 28.35486 68.12529 6.20052 28.35987 67.94458 6.23862 28.36488 66.69724 6.04342 28.36990 66.10721 5.68738 28.37491 65.66905 5.45788 28.37992 66.15876 5.62364 28.38494 66.15231 5.62751 28.38995 65.71625 5.00713 28.39496 66.01113 5.45253 28.39998 66.05885 5.53885 28.40499 66.73891 5.58543 28.41000 65.79251 5.41059 28.41502 66.10943 5.46554 28.42003 65.79551 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8.88163 54.89951 52.85722 9.14320 54.90452 52.24734 8.78680 54.90953 51.85438 8.91244 54.91455 51.79841 9.04902 54.91956 51.52251 8.97224 54.92457 52.32367 8.93958 54.92959 52.05079 8.59518 54.93460 52.30119 8.79488 54.93961 51.75226 8.96946 54.94463 51.76734 9.00746 54.94964 52.46807 9.27719 54.95465 52.35948 9.29774 54.95967 51.65849 9.04491 54.96468 51.71478 8.83875 54.96969 52.40980 9.31497 54.97471 51.89484 9.48562 54.97972 52.53849 9.69365 54.98473 51.89841 9.06635 54.98974 52.66700 9.13510 54.99476 53.38824 8.74040 54.99977 53.10956 9.00579 55.00478 52.17710 9.10330 55.00980 52.07463 9.26262 55.01481 51.95202 9.16870 55.01982 51.92870 9.03429 55.02484 52.46496 8.93749 55.02985 51.85794 9.08692 55.03486 52.16579 9.58171 55.03988 51.93864 9.47449 55.04489 51.85135 8.91508 55.04990 52.39266 8.78479 55.05492 52.23321 8.86384 55.05993 52.50438 9.26625 55.06494 52.52471 9.24191 55.06996 52.38657 9.30006 55.07497 52.43362 8.98399 55.07998 52.04663 9.08418 55.08499 51.78449 8.84896 55.09001 51.29925 9.27708 55.09502 51.23809 9.09243 55.10003 51.57907 9.36442 55.10505 51.99541 9.10388 55.11006 52.24012 9.12847 55.11507 51.48789 9.09785 55.12009 51.19699 9.34634 55.12510 51.47266 9.17840 55.13011 51.18199 9.42350 55.13513 52.10360 9.24006 55.14014 52.69870 9.10240 55.14515 51.49584 8.43727 55.15017 51.71791 9.12699 55.15518 50.88005 8.88368 55.16019 51.85674 9.02000 55.16520 52.31859 8.99670 55.17022 50.01070 8.49516 55.17523 48.84072 8.00018 55.18024 47.21106 8.14896 55.18526 46.39070 8.09355 55.19027 47.50509 8.33613 55.19528 46.85243 8.24589 55.20030 46.43226 8.27362 55.20531 46.52936 8.20018 55.21032 46.43007 8.22236 55.21534 45.96577 8.23799 55.22035 46.08394 8.21076 55.22536 45.69262 8.02424 55.23038 44.50847 7.77482 55.23539 43.62946 7.64978 55.24040 41.93606 7.53912 55.24542 39.16140 7.16628 55.25043 35.40504 6.61782 55.25544 26.93433 5.09602 55.26045 15.29109 3.10022 55.26547 4.00000 0.16765 55.27048 4.00000 0.16765 55.27549 4.00000 0.16765 55.28051 4.00000 0.16765 55.28552 4.00000 0.16765 55.29053 4.00000 0.16765 55.29555 4.00000 0.16765 55.30056 4.00000 0.16765 55.30557 4.00000 0.16765 55.31059 4.00000 0.16765 55.31560 4.00000 0.16765 55.32061 4.00000 0.16765 55.32563 4.00000 0.16765 55.33064 4.00000 0.16765 55.33565 4.00000 0.16765 55.34067 4.00000 0.16765 55.34568 4.00000 0.16765 55.35069 4.00000 0.16765 55.35570 4.00000 0.16765 55.36072 4.00000 0.16765 55.36573 4.00000 0.16765 55.37074 4.00000 0.16765 55.37576 4.00000 0.16765 55.38077 4.00000 0.16765 55.38578 4.00000 0.16765 55.39080 4.00000 0.16765 55.39581 4.00000 0.16765 55.40082 4.00000 0.16765 55.40584 4.00000 0.16765 55.41085 4.00000 0.16765 55.41586 4.00000 0.16765 55.42088 4.00000 0.16765 55.42589 4.00000 0.16765 55.43090 4.00000 0.16765 55.43592 4.00000 0.16765 55.44093 4.00000 0.16765 55.44594 4.00000 0.16765 55.45095 4.00000 0.16765 55.45597 4.00000 0.16765 55.46098 4.00000 0.16765 55.46599 4.00000 0.16765 55.47101 4.00000 0.16765 55.47602 4.00000 0.16765 pycifrw-4.4.6/tests/ciftest0000066400000000000000000000000001452033532300160040ustar00rootroot00000000000000pycifrw-4.4.6/tests/ciftest0.result.canon000066400000000000000000000000231452033532300204230ustar00rootroot00000000000000WARNING: Null file pycifrw-4.4.6/tests/ciftest1000066400000000000000000000000651452033532300160200ustar00rootroot00000000000000# Purpose: a file containing only a CIF comment line pycifrw-4.4.6/tests/ciftest1.result.canon000066400000000000000000000000231452033532300204240ustar00rootroot00000000000000WARNING: Null file pycifrw-4.4.6/tests/ciftest10000066400000000000000000000012171452033532300161000ustar00rootroot00000000000000# Purpose: non-printing characters # This file contains control-K, control-L and control-M "white-space" # characters in the loop, which should parse without error. But there # are other illegal non-printing characters. data_model _d1 char _d2 'model file' _d3 "with various types of field" _d4 # Control-G in the next text field ; all conforming to valid STAR syntax  rules ; loop_ _d5 _d6 _d7 _d8 A B C D E F G H # Comment I J K L # File ends with a control-Z (sometimes appended by DOS programs) - this # should be flagged both as an illegal character and as a surplus member # of the loop above!  pycifrw-4.4.6/tests/ciftest10.result.canon000066400000000000000000000002621452033532300205110ustar00rootroot00000000000000WARNING: Non-printable ASCII character \07 at line 13 WARNING: Non-printable ASCII character \032 at line 32 ERROR: Number of loop elements not multiple of packetsize at line 32 pycifrw-4.4.6/tests/ciftest11000066400000000000000000000024341452033532300161030ustar00rootroot00000000000000# Purpose: line endings - should parse OK # The physical structure of this file needs to be considered carefully. # It was generated as a text file on a Unix machine, and then a # control-M (ASCII decimal 13, carriage return) was appended to the end # of each line of text. Because the Unix newline character is control-J # (ASCII decimal 10, newline), each line is terminated by a # control-M/control-J pairing, and - by chance - this digraph # corresponds to a DOS new-line indicator. A file constructed entirely # in this way and mounted e.g. on an NFS filesystem would be valid # (but not identical) on both Windows and Unix platforms. data_model2 _d1 char _d2 ' model file ' _d2a 'some aren't half tricky' _d2b ' some aren't easy ' _d3 "with various types of field" # Comment _d4 ; all conforming to valid STAR syntax rules ; loop_ _d5 _d6 _d7 _d8 A B C D E F G H I J K L loop_ _p5 _p6 _p7 _p8 a b c d e f g h i j k l loop_ _d9 0 1 2 3 4 5 6 7 8 9 loop_ # with various data types _a1 _a2 _a3 _a4 1 2 3 4 the quick brown fox 'jumps over' the lazy style 5 6 7 ; and they all went home to tea ; 9 10 11 12 pycifrw-4.4.6/tests/ciftest11.result.canon000066400000000000000000000000001452033532300205000ustar00rootroot00000000000000pycifrw-4.4.6/tests/ciftest12000066400000000000000000000015561452033532300161100ustar00rootroot00000000000000# This test file checks semicolon delimited strings and embedded quotes # All of these are valid CIF constructs # data_testblock _dataname ;Hi _dataname2 ;Hi; _dataname3 ; a line with an extra carriage return ; _dataname4 'embed'd quote' _test6 ''this had a quote at the front ' _dataname5 'embed'd quote at end too'' _test7 "embed"d quote at end too"" _test8 ""lots of double double quotes quot"d"" _test8a ; semicolon to start, and text continues on same line, many line feeds... ; _test9 "make sure we're allowed the single quote ' with spaces here " _test10 ;Hi_there #this checks that non-first character semicolons make it in _test11 and_this_checks_that_comments_are_ok # # this makes sure that there are two data items on the following line loop_ _site.id _site.details 'ND'' 'NAD/NADP SELECTIVITY AMINO ACID.' "ND"" "NAD/NADP selectivity amino acid." pycifrw-4.4.6/tests/ciftest13000066400000000000000000000017621452033532300161100ustar00rootroot00000000000000# This test file checks semicolon delimited strings and embedded quotes # All of these are valid CIF constructs. We have put some inside a save # frame, which is syntactically allowed in CIF 1.1 and should be ignored # # data_testblock _dataname ;Hi _dataname2 ;Hi; _dataname3 ; a line with an extra carriage return ; save_mysaveframe _dataname4 'embed'd quote' _test6 ''this had a quote at the front ' _dataname5 'embed'd quote at end too'' _test7 "embed"d quote at end too"" _test8 ""lots of double double quotes quot"d"" _test8a ; semicolon to start, and text continues on same line, many line feeds... ; save_ _test9 "make sure we're allowed the single quote ' with spaces here " _test10 ;Hi_there #this checks that non-first character semicolons make it in _test11 and_this_checks_that_comments_are_ok # # this makes sure that there are two data items on the following line loop_ _site.id _site.details 'ND'' 'NAD/NADP SELECTIVITY AMINO ACID.' "ND"" "NAD/NADP selectivity amino acid." pycifrw-4.4.6/tests/ciftest14000066400000000000000000000023541452033532300161070ustar00rootroot00000000000000# This test file checks semicolon delimited strings and embedded quotes # All of these are valid CIF constructs. However, we have added reserved # words in some places, which are not allowed to begin data values # # We have included some html to make sure html-ised error reports don't # do anything nasty # data_testblock _dataname ;Hi _dataname2 ;Hi; _dataname3 ; a line with an extra carriage return ; _dataname4 'embed'd quote' _test6 ''this had a quote at the front ' _dataname5 'embed'd quote at end too'' _test7 "embed"d quote at end too"" _test8 ""lots of double double quotes quot"d"" _test8a ; semicolon to start, and text continues on same line, many line feeds... ; _test9 "make sure we're allowed the single quote ' with spaces here " _test10 ;Hi_&&here #this checks that non-first character semicolons make it in # we once had an error where a test string was empty _test14 ; ; _test11 global_and_this_checks_that_comments_are_ok _test12 stop_and_this_checks_that_comments_are_ok _test13 data_and_this_checks_that_comments_are_ok # # this makes sure that there are two data items on the following line loop_ _site.id _site.details 'ND'' 'NAD/NADP SELECTIVITY AMINO ACID.' "ND"" "NAD/NADP selectivity amino acid." pycifrw-4.4.6/tests/ciftest15000066400000000000000000000003471452033532300161100ustar00rootroot00000000000000# This test file has duplicate item names; it should trigger an error # data_testblock _dataname ;Hi _dataname2 ;Hi; _dataname3 ; a line with an extra carriage return ; _dataname2 'embed'd quote' _dataname11 arrivederci_Roma pycifrw-4.4.6/tests/ciftest16000066400000000000000000000004431452033532300161060ustar00rootroot00000000000000# This test file has duplicate item names; it should trigger an error # data_testblock _dataname ;Hi _dataname2 ;Hi; _dataname3 ; a line with an extra carriage return ; _dataname11 arrivederci_Roma loop_ _dataname _another_dataname _a_looped_dataname 1 2 3 4 5 6 7 8 9 pycifrw-4.4.6/tests/ciftest17000066400000000000000000000005701452033532300161100ustar00rootroot00000000000000# This test file has duplicate item names; it should trigger an error # data_testblock _dataname ;Hi _dataname2 ;Hi; _dataname3 ; a line with an extra carriage return ; _dataname11 arrivederci_Roma loop_ _dataname_ok _another_dataname _a_looped_dataname 1 2 3 4 5 6 7 8 9 loop_ _a_looped_dataname _dataname_is_ok _junk 1 2 3 4 5 6 7 8 9 pycifrw-4.4.6/tests/ciftest18000066400000000000000000000011131452033532300161030ustar00rootroot00000000000000# This test file has duplicate block names in upper/lower case; # it should trigger an error. # data_testblock _dataname ;Hi _dataname2 ;Hi; _dataname3 ; a line with an extra carriage return ; _dataname11 arrivederci_Roma loop_ _dataname_ok _another_dataname _a_looped_dataname 1 2 3 4 5 6 7 8 9 loop_ _dataname_is_ok _junk _top_quality/junk% 1 2 3 4 5 6 7 8 9 data_okblock _dataname1 1 _dataname2 2 loop_ _ldn _ldn2 _ldn3 1 2 3 4 5 6 7 8 9 data_OkBlock _dataname1 1 _dataname2 2 loop_ _ldn _ldn4 _ldn5 a b c d e f g h i pycifrw-4.4.6/tests/ciftest2000066400000000000000000000001031452033532300160120ustar00rootroot00000000000000# Purpose: a CIF containing only a null data block data_null_block pycifrw-4.4.6/tests/ciftest2.result.canon000066400000000000000000000000471452033532300204330ustar00rootroot00000000000000WARNING: Null datablock at end of file pycifrw-4.4.6/tests/ciftest3000066400000000000000000000001041452033532300160140ustar00rootroot00000000000000# Purpose: a minimal CIF with content data_null_block _item char pycifrw-4.4.6/tests/ciftest3.result.canon000066400000000000000000000000001452033532300204210ustar00rootroot00000000000000pycifrw-4.4.6/tests/ciftest4000066400000000000000000000004541452033532300160250ustar00rootroot00000000000000# Purpose: simple valid file conforming to CIF syntax data_model _d1 char _d2 'model file' _d3 "with various types of field" _d4 # Comment ; all conforming to valid STAR/CIF syntax rules ; loop_ _d5 _d6 _d7 _d8 A B C D E F G H # Comment within the body of a loop I J K L pycifrw-4.4.6/tests/ciftest4.result.canon000066400000000000000000000000001452033532300204220ustar00rootroot00000000000000pycifrw-4.4.6/tests/ciftest5000066400000000000000000000060721452033532300160300ustar00rootroot00000000000000# Purpose: valid STAR/CIF file with potential traps for lazy parsers # Added by JRH: comments in any and every valid position # The first data block is the model block of ciftest4 data_model #this is the datablock name # now begins the datanames _d1 # an internal comment char # a pre-dataname comment _d2 'model file' #a post-datavalue comment _d3 "with various types of field" _d4 # Comment #random comment ; all conforming to valid STAR syntax rules ; # pre-loop comment loop_ #post loop-token comment _d5 _d6 #random loop dataname comment _d7 _d8 A B C D E F G H # Comment within the body of a loop I J K L # The second block is valid, but has (potential) traps data_test # Not at the beginning of a line! # Data items can occur anywhere in a line, not just at the # beginning; and several can appear on one line (if they fit). # Also, some values may appear on the next or subsequent lines. _t1 char _t2 ' model file ' _t2a 'some aren't half tricky' _t2b ' some aren't easy ' _t3 "with various types of field" # Comment _t4 ; all conforming to valid STAR syntax rules ; _t5 'beware of intervening line endings and blank lines' # Beware also of other non-white-space token separators (especially TAB) _t6 'there was a TAB character just after the data name' # Loops can be nicely laid out, but don't have to be! loop_ _t7 _t8 _t9 _t10 A B C D E F G H I J K L loop_ _t11 _t12 _t13 _t14 a b c d e f g h i j k l # Degenerate loop loop_ _t15 0 1 2 3 4 5 6 7 8 9 # Loops can contain various data types and with intermingled comments loop_ _t16 _t17 _t18 _t19 1 2 3 4 the quick brown fox # four different values here! 'jumps over' the lazy style 5 6 7 ; and they all went home to tea ; 9 10 11 12 # A few miscellaneous gotchas _t20 ; An embedded ' _dataname' within quotes in a text block was once flagged as an error. ; _t21 ; So was an instance where a valid _dataname was the first word on the line within a text block. ; data_test2 # Note that data_ tags can be within a line! # Here are a few valid datanames with non-alphanumeric characters _funny_dataname__1 OK _funny_dataname_#2 OK _funny_!"#$%^&*()_+-={}[]:@~;'#<>?,./_dataname_3 OK data_test3 # A harsh test of white-space parsing # In this loop there is a control-K (ASCII decimal 11, vertical tab) # between A and B, a control-L (ASCII decimal 12, page throw) # between E and F, and a control-M (ASCII decimal 13, carriage # return between I and J) loop_ _d5 _d6 _d7 _d8 A B C D E F G H # Comment I J K L pycifrw-4.4.6/tests/ciftest5.result.canon000066400000000000000000000000001452033532300204230ustar00rootroot00000000000000pycifrw-4.4.6/tests/ciftest6000066400000000000000000000007071452033532300160300ustar00rootroot00000000000000# Purpose: error CIF: lacks initial data statement; other data_ faults _d1 char _d2 'model file' _d3 "with various types of field" _d4 # Comment ; all conforming to valid STAR syntax rules ; loop_ _d5 _d6 _d7 _d8 A B C D E F G H # Comment within the body of a loop I J K L data_ # No identifier to data_ _d9 char data_test loop_ _t1 0 1 2 3 4 5 6 7 8 9 data_test # Duplicate data_ identifier _t2 char pycifrw-4.4.6/tests/ciftest6.result.canon000066400000000000000000000002361452033532300204370ustar00rootroot00000000000000ERROR: No data block code before dataname at line 3 ERROR: data_ declaration at line 23 needs identifier ERROR: Duplicate datablock name data_test at line 31 pycifrw-4.4.6/tests/ciftest7000066400000000000000000000014061452033532300160260ustar00rootroot00000000000000# Purpose: incorrectly terminated character strings - a common problem data_test _t1 char _e2 'no longer a model file # no closing quote _e3 no longer a model file # no quotes at all _e4 "with various types of field' # mismatched quotes _t5 "but it's OK to have included quotes of the other type" _t6 'and it's even OK to have included quotes of the same type" _e7 'so long as they don' t abut white space!' _t8 # Comment ; all conforming to valid STAR syntax rules ; _t9 "Watch out for content following the text terminator" # OK _e10 ; but here is an incorrectly indented text field ; _e11 ; and here is the all-too-common case of a missing text terminator _e12 ; a parser should now complain pycifrw-4.4.6/tests/ciftest7.result.canon000066400000000000000000000022011452033532300204320ustar00rootroot00000000000000ERROR: Single-quoted character string does not terminate at line 6 ERROR: Unexpected string (longer) at line 7 ERROR: Unexpected string (a) at line 7 ERROR: Unexpected string (model) at line 7 ERROR: Unexpected string (file) at line 7 ERROR: Double-quoted character string does not terminate at line 8 ERROR: Single-quoted character string does not terminate at line 10 ERROR: Unexpected string (t) at line 11 ERROR: Unexpected string (abut) at line 11 ERROR: Unexpected string (white) at line 11 ERROR: Unexpected string (space!') at line 11 ERROR: Unexpected string (but) at line 17 ERROR: Unexpected string (here) at line 17 ERROR: Unexpected string (is) at line 17 ERROR: Unexpected string (an) at line 17 ERROR: Unexpected string (incorrectly) at line 17 ERROR: Unexpected string (indented) at line 17 ERROR: Unexpected string (text) at line 18 ERROR: Unexpected string (field) at line 18 ERROR: Unexpected string (;) at line 19 ERROR: Unexpected string (a) at line 25 ERROR: Unexpected string (parser) at line 25 ERROR: Unexpected string (should) at line 25 ERROR: Unexpected string (now) at line 25 ERROR: Unexpected string (complain) at line 25 pycifrw-4.4.6/tests/ciftest8000066400000000000000000000007421452033532300160310ustar00rootroot00000000000000# Purpose: wrong line and dataname lengths - valid STAR, broken CIF data_test _rather_long_dataname_1 OK _even_longer_dataname_but_still_valid_2 'breaks original 32 char CIF spec' _on_the_other_hand_this_dataname_runs_longer_than_the_permitted_80_character_width_of_CIF "and therefore is invalid" _short_dataname_4 'in this case the dataname is valid, but now the value runs to a width greater than 80 chars' loop_ _d5 _d6 _d7 _d8 A B C D E F G H # Comment I J K L pycifrw-4.4.6/tests/ciftest8.result.canon000066400000000000000000000002741452033532300204430ustar00rootroot00000000000000CIF ERROR: Line 7 exceeds 80 characters CIF ERROR: Line 7: dataname exceeds 74 characters (_on_the_other_hand_this_dataname_runs_longer_than_t...) CIF ERROR: Line 10 exceeds 80 characters pycifrw-4.4.6/tests/ciftest9000066400000000000000000000013641452033532300160330ustar00rootroot00000000000000# Purpose: things wrong with loops data_model _d1 char _d2 'model file' _d3 "with various types of field" _d4 # Comment ; all conforming to valid STAR syntax rules ; loop_ # This one is OK _d5 _d6 _d7 _d8 A B C D E F G H # Comment I J K L loop_ _a1 _a2 _a3 0 1 2 3 4 5 6 7 8 9 # Too many values # No loop header _b5 _b6 _b7 _b8 A B C D E F G H I J K L # Too many loop keywords loop_ loop_ _c5 _c6 _c7 _c8 A B C D E F G H I J K L # Perhaps a formatting mistake - the effect is of a single degenerate # loop, followed by a single data item (_d10 5) and hanging values loop_ _d9 0 1 2 3 4 _d10 5 6 7 8 9 loop_ A B C D # Missing datanames in loop header loop_ _d11 _d12 _d13 _d14 # No values pycifrw-4.4.6/tests/ciftest9.result.canon000066400000000000000000000020141452033532300204360ustar00rootroot00000000000000ERROR: Number of loop elements not multiple of packetsize at line 27 ERROR: Value missing at line 27 ERROR: Value missing at line 27 ERROR: Value missing at line 27 ERROR: Unexpected string (B) at line 28 ERROR: Unexpected string (C) at line 28 ERROR: Unexpected string (D) at line 28 ERROR: Unexpected string (E) at line 28 ERROR: Unexpected string (F) at line 28 ERROR: Unexpected string (G) at line 28 ERROR: Unexpected string (H) at line 28 ERROR: Unexpected string (I) at line 28 ERROR: Unexpected string (J) at line 28 ERROR: Unexpected string (K) at line 28 ERROR: Unexpected string (L) at line 28 ERROR: Redundant loop_ keyword at line 31 ERROR: Unexpected string (6) at line 37 ERROR: Unexpected string (7) at line 37 ERROR: Unexpected string (8) at line 37 ERROR: Unexpected string (9) at line 37 ERROR: loop_ keyword not followed by dataname at line 39 ERROR: Unexpected string (B) at line 39 ERROR: Unexpected string (C) at line 39 ERROR: Unexpected string (D) at line 39 ERROR: Loop takes no data values before end of file pycifrw-4.4.6/tests/ctrl-z-test.cif000066400000000000000000000644311452033532300172350ustar00rootroot00000000000000# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' DLALA IN PNA21' _shelx_refln_list_code 3 _shelx_F_calc_maximum 70.83 _exptl_crystal_F_000 192.00 _reflns_d_resolution_high 0.8340 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 12.0263 _cell_length_b 6.0321 _cell_length_c 5.8293 _cell_angle_alpha 90.000 _cell_angle_beta 90.040 _cell_angle_gamma 90.040 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 2 0 0 17.5718 0.0334 -18.8702 0.0000 4 0 0 67.0238 0.2777 -67.8718 0.0000 6 0 0 10.7225 0.0638 11.1788 0.0000 8 0 0 3.4411 0.0725 -3.7979 0.0000 10 0 0 0.9510 0.1101 -0.6048 0.0000 12 0 0 8.6570 0.0945 8.3544 0.0000 14 0 0 2.8046 0.0681 2.9253 0.0000 1 1 0 16.0665 0.0355 16.9237 0.0000 2 1 0 69.9290 0.2381 -70.8273 0.0000 3 1 0 12.2852 0.0463 -13.9798 0.0000 4 1 0 38.6062 0.2826 39.0510 0.0000 5 1 0 14.7173 0.0595 -14.6096 0.0000 6 1 0 3.7491 0.0702 3.5775 0.0000 7 1 0 5.7327 0.0747 6.2149 0.0000 8 1 0 15.2742 0.0815 -15.1695 0.0000 9 1 0 0.0000 0.1964 -0.1938 0.0000 10 1 0 5.4923 0.0967 5.6151 0.0000 11 1 0 5.3323 0.0967 -5.3393 0.0000 12 1 0 3.6605 0.0791 3.7174 0.0000 13 1 0 3.7301 0.0791 3.6571 0.0000 14 1 0 1.9395 0.0724 -1.9210 0.0000 0 2 0 4.9237 0.0505 5.1854 0.0000 1 2 0 6.9113 0.0506 -7.8183 0.0000 2 2 0 37.8852 0.2842 37.3423 0.0000 3 2 0 19.4873 0.0553 -19.8496 0.0000 4 2 0 9.7978 0.0616 -10.2959 0.0000 5 2 0 11.7018 0.0660 11.9991 0.0000 6 2 0 35.9975 0.0737 -35.7443 0.0000 7 2 0 7.9815 0.0791 8.1789 0.0000 8 2 0 5.3448 0.0901 5.6364 0.0000 9 2 0 12.1174 0.0924 -12.1068 0.0000 10 2 0 10.5480 0.0967 10.3613 0.0000 11 2 0 2.7158 0.0725 2.4576 0.0000 12 2 0 1.2744 0.1011 1.3173 0.0000 13 2 0 7.0089 0.0813 7.1080 0.0000 1 3 0 3.3133 0.0682 3.0889 0.0000 2 3 0 0.0309 0.2440 -0.0005 0.0000 3 3 0 4.0550 0.0725 -4.2346 0.0000 4 3 0 17.9503 0.0728 -18.0094 0.0000 5 3 0 8.0705 0.0791 8.1980 0.0000 6 3 0 6.8764 0.0835 7.0174 0.0000 7 3 0 11.3798 0.0880 -11.3190 0.0000 8 3 0 4.6050 0.0967 4.4809 0.0000 9 3 0 2.6928 0.0769 -2.8873 0.0000 10 3 0 4.2709 0.0879 -4.2284 0.0000 11 3 0 9.6053 0.0901 9.4047 0.0000 12 3 0 3.1691 0.0681 3.0287 0.0000 13 3 0 2.6662 0.0594 -2.3917 0.0000 0 4 0 17.3686 0.0793 17.0612 0.0000 1 4 0 11.4662 0.0792 -11.6713 0.0000 2 4 0 1.7298 0.0680 2.1136 0.0000 3 4 0 2.4691 0.0615 2.6267 0.0000 4 4 0 4.6035 0.0879 -4.7635 0.0000 5 4 0 2.3276 0.0681 2.3695 0.0000 6 4 0 7.0609 0.0945 -6.9863 0.0000 7 4 0 6.5369 0.0967 -6.6432 0.0000 8 4 0 7.2677 0.0967 -7.1507 0.0000 9 4 0 5.0118 0.0967 4.8581 0.0000 10 4 0 7.4467 0.0901 7.3334 0.0000 11 4 0 0.8695 0.1251 1.0247 0.0000 12 4 0 6.5504 0.0681 6.3792 0.0000 1 5 0 3.4041 0.0702 -3.5320 0.0000 2 5 0 4.9033 0.0989 -4.8739 0.0000 3 5 0 9.3850 0.0945 9.6662 0.0000 4 5 0 3.0017 0.0725 -3.1855 0.0000 5 5 0 6.3407 0.0989 -6.4940 0.0000 6 5 0 2.4069 0.0791 -2.2925 0.0000 7 5 0 1.8243 0.0813 -1.9222 0.0000 8 5 0 2.6119 0.0703 2.8337 0.0000 9 5 0 3.3557 0.0703 3.3032 0.0000 10 5 0 4.3209 0.0747 4.3859 0.0000 0 6 0 4.9343 0.0989 4.9466 0.0000 1 6 0 7.1840 0.0967 7.2705 0.0000 2 6 0 2.1521 0.0835 1.9603 0.0000 3 6 0 0.6968 0.2065 -0.7826 0.0000 4 6 0 3.0405 0.0725 -2.8346 0.0000 5 6 0 4.2802 0.0791 -4.5577 0.0000 6 6 0 5.1362 0.0835 -4.7864 0.0000 7 6 0 3.3511 0.0725 3.3028 0.0000 8 6 0 0.0000 0.1651 -0.1534 0.0000 1 7 0 1.9470 0.0746 1.9677 0.0000 2 7 0 2.8667 0.0615 -2.9529 0.0000 3 7 0 3.3062 0.0659 -3.4326 0.0000 2 0 1 38.0542 0.2189 -16.3301 -34.2391 4 0 1 12.1786 0.0528 -9.7897 -7.0202 6 0 1 17.2489 0.0662 16.3523 4.3276 8 0 1 7.7685 0.0815 -6.8489 4.1313 10 0 1 7.2799 0.0942 -4.3276 5.5543 12 0 1 5.6553 0.0948 5.4130 0.1095 14 0 1 6.1203 0.0745 -3.3569 -4.9027 0 1 1 19.8011 0.0399 2.3806 -19.4315 1 1 1 4.1167 0.0465 3.6254 -1.0660 2 1 1 11.3285 0.0462 -9.0399 6.5066 3 1 1 28.8365 0.0492 25.3756 -11.5662 4 1 1 8.6378 0.0550 6.1484 6.1948 5 1 1 15.4627 0.0618 14.2186 -6.5160 6 1 1 7.0072 0.0701 2.7165 -6.4152 7 1 1 14.4668 0.0749 -13.8045 5.7631 8 1 1 9.0899 0.0836 -8.9518 0.9302 9 1 1 10.1193 0.0903 -8.8169 5.6037 10 1 1 8.0216 0.0948 6.8803 3.8848 11 1 1 0.2345 0.2612 0.0385 0.2542 12 1 1 3.6829 0.0766 -2.3676 -2.6402 13 1 1 5.6957 0.0838 5.3231 -1.7970 14 1 1 1.8264 0.0689 -1.0233 -1.5394 1 2 1 4.9489 0.0548 -5.2462 1.3790 2 2 1 13.9424 0.0550 -14.5589 0.1225 3 2 1 15.7307 0.0595 14.7580 -3.2968 4 2 1 21.9180 0.0640 9.0464 -19.9301 5 2 1 5.1611 0.0701 -4.6951 1.9595 6 2 1 3.8028 0.0796 -3.1463 -1.7393 7 2 1 4.2944 0.0836 -3.7785 1.8493 8 2 1 13.6885 0.0878 1.1842 13.6978 9 2 1 0.8182 0.1721 0.5579 -0.0331 10 2 1 2.6373 0.0772 -1.1799 2.4018 11 2 1 1.1584 0.1063 1.2181 0.1554 12 2 1 5.1481 0.0901 -1.9997 -4.8428 13 2 1 2.8409 0.0681 2.7407 -0.9473 0 3 1 18.3667 0.0661 -15.0244 11.1730 1 3 1 15.0851 0.0661 14.3639 -4.8740 2 3 1 7.0633 0.0678 3.0567 -6.1961 3 3 1 13.8529 0.0728 12.5486 -6.2832 4 3 1 9.3183 0.0747 5.1461 -8.0537 5 3 1 4.0403 0.0838 1.9160 -3.8539 6 3 1 8.9622 0.0855 -2.8059 8.4690 7 3 1 4.4788 0.0950 -3.4247 2.9495 8 3 1 3.4267 0.0728 -1.9062 3.1677 9 3 1 11.5449 0.0968 -10.3487 5.5803 10 3 1 4.5600 0.0835 -1.0006 -4.5770 11 3 1 3.3005 0.0681 3.3746 -0.3411 12 3 1 3.8364 0.0749 3.7940 -0.3677 1 4 1 2.6460 0.0620 1.6355 2.1611 2 4 1 13.6975 0.0834 3.7119 -13.2116 3 4 1 4.4442 0.0908 1.6399 -3.7986 4 4 1 2.1880 0.0680 -0.6494 -2.0093 5 4 1 3.8994 0.0831 3.7226 -1.6467 6 4 1 4.3702 0.0856 -1.3955 3.7901 7 4 1 11.5133 0.0968 -10.2137 5.7931 8 4 1 1.5114 0.0943 -0.8559 1.3450 9 4 1 0.8507 0.2060 0.8980 0.8311 10 4 1 3.8565 0.0788 2.8811 2.0951 11 4 1 7.9513 0.0790 7.1182 -4.1692 0 5 1 5.6288 0.0963 -4.1986 -3.3356 1 5 1 8.1701 0.0948 6.3414 -5.1520 2 5 1 1.0493 0.1069 0.2305 -0.9548 3 5 1 13.3415 0.0969 11.6563 -6.5998 4 5 1 2.9087 0.0768 3.0597 0.8217 5 5 1 5.8298 0.0989 -4.7058 3.2017 6 5 1 2.5147 0.0793 -2.3406 1.1933 7 5 1 7.3217 0.0923 -6.4237 3.3933 8 5 1 1.8597 0.0985 0.1800 2.3129 9 5 1 4.8045 0.0832 4.5448 -2.3126 10 5 1 1.1883 0.0921 1.0902 -0.7884 1 6 1 5.6879 0.0969 5.3922 -1.9573 2 6 1 8.6049 0.0923 6.0252 -5.7688 3 6 1 2.5115 0.0750 -2.4128 0.9999 4 6 1 4.1113 0.0832 -3.5126 -1.6352 5 6 1 5.8458 0.0879 -5.4642 1.9332 6 6 1 4.0870 0.0856 -2.3565 3.4212 7 6 1 3.3081 0.0701 3.0141 -1.0601 0 7 1 7.1615 0.0724 5.0142 -4.9083 1 7 1 2.4190 0.0633 1.5675 -1.6245 2 7 1 2.5653 0.0614 -2.3480 -0.2959 3 7 1 2.1434 0.0641 1.5570 -1.1744 0 0 2 57.2390 0.2799 -43.1533 34.9836 2 0 2 17.3142 0.0530 15.1270 5.0764 4 0 2 24.8313 0.0621 5.5847 -24.6763 6 0 2 10.4561 0.0726 -9.5066 -4.7713 8 0 2 10.7335 0.0881 8.7557 6.3913 10 0 2 5.3039 0.0993 -4.5700 -1.6660 12 0 2 4.0306 0.0858 -2.3706 -3.2156 1 1 2 41.1120 0.2940 14.9683 37.4249 2 1 2 22.0052 0.0553 18.3048 -11.9555 3 1 2 17.7746 0.0596 -4.1275 -17.1621 4 1 2 17.3255 0.0640 -16.7315 -0.9093 5 1 2 19.6835 0.0706 -4.7308 -19.0898 6 1 2 11.2898 0.0749 7.9962 7.8537 7 1 2 6.0028 0.0832 -6.2674 0.5058 8 1 2 1.4682 0.0832 0.9140 -1.4146 9 1 2 1.9388 0.0763 0.8563 1.6616 10 1 2 7.7858 0.0969 -5.4947 -5.3102 11 1 2 6.1892 0.0964 5.9258 1.4823 12 1 2 5.9338 0.0903 4.2540 4.1469 13 1 2 4.2088 0.0789 0.5696 4.1391 0 2 2 20.5457 0.0620 6.0724 18.5504 1 2 2 22.8737 0.0620 -12.2531 -19.2787 2 2 2 13.0748 0.0640 -12.5822 1.2647 3 2 2 12.2403 0.0682 2.0342 -11.6671 4 2 2 9.8887 0.0728 5.0574 -8.0391 5 2 2 12.1926 0.0770 2.5718 11.6229 6 2 2 8.7757 0.0816 7.9906 -3.9074 7 2 2 5.3914 0.0901 -5.4296 0.6805 8 2 2 9.0396 0.0925 -8.4817 -3.1797 9 2 2 8.0121 0.0964 4.1408 -7.0575 10 2 2 2.3135 0.0790 2.0254 1.3969 11 2 2 4.5295 0.0944 0.9177 4.4314 12 2 2 5.1034 0.0857 1.2330 4.8484 13 2 2 3.7085 0.0746 -2.1605 3.0519 1 3 2 5.1640 0.0768 1.0225 5.2127 2 3 2 13.0649 0.0771 0.3949 -12.6631 3 3 2 14.9485 0.0794 12.2355 8.7108 4 3 2 8.9297 0.0815 8.6882 3.1442 5 3 2 16.1379 0.0859 -13.9130 -8.6002 6 3 2 8.3589 0.0901 -7.3338 3.8229 7 3 2 14.2152 0.0923 -4.2843 -13.5998 8 3 2 4.5437 0.0855 -0.3842 -4.3810 9 3 2 7.6797 0.0967 5.7322 5.1419 10 3 2 4.2581 0.0836 3.9285 1.6832 11 3 2 8.1959 0.0833 0.9370 8.2445 12 3 2 3.8572 0.0791 -2.8907 2.4379 0 4 2 6.1228 0.0903 -5.1702 -3.4890 1 4 2 12.2555 0.0882 11.9894 1.9253 2 4 2 5.0961 0.0923 2.2517 4.6715 3 4 2 4.9697 0.0945 -3.2045 -3.8455 4 4 2 3.4701 0.0721 0.1954 3.4528 5 4 2 11.0512 0.0947 -9.1429 -6.2738 6 4 2 9.0066 0.0968 -0.7303 -8.8660 7 4 2 7.0958 0.0968 6.4942 2.8600 8 4 2 3.6412 0.0726 3.1488 -1.8159 9 4 2 4.5132 0.0918 1.6527 4.6409 10 4 2 6.1922 0.0814 -2.3881 5.4234 11 4 2 2.0805 0.0680 -1.1197 -1.9720 1 5 2 11.4732 0.0967 9.6659 5.9348 2 5 2 5.5719 0.0990 4.1656 3.5137 3 5 2 11.7477 0.0970 -11.1452 -3.0394 4 5 2 4.2518 0.0858 -0.2572 -4.2628 5 5 2 3.5373 0.0720 0.0398 -3.6769 6 5 2 2.1003 0.0810 -0.8275 -2.0858 7 5 2 2.1389 0.0757 1.3569 -1.3405 8 5 2 3.5934 0.0746 -0.2336 3.4855 9 5 2 1.6479 0.0776 -1.5963 -0.8868 0 6 2 3.8055 0.0856 1.7442 3.4817 1 6 2 8.4271 0.0925 -7.6505 -3.4905 2 6 2 0.8926 0.1203 -0.4838 -0.1706 3 6 2 3.4871 0.0723 -1.8962 -3.0499 4 6 2 2.4890 0.0747 -1.8147 -1.9165 5 6 2 3.4476 0.0751 3.4623 0.6764 6 6 2 2.0333 0.0711 1.9052 0.4449 2 0 3 17.3183 0.0684 14.9962 8.4519 4 0 3 24.4001 0.0752 23.1127 1.5961 6 0 3 15.7986 0.0837 -14.4729 5.4526 8 0 3 7.4451 0.0968 -5.4845 -4.7053 10 0 3 9.1194 0.0945 1.8950 -8.7359 12 0 3 6.8884 0.0814 -4.8658 4.7338 0 1 3 9.7511 0.0678 -4.2862 8.2765 1 1 3 18.1325 0.0683 12.5462 -11.7952 2 1 3 11.8836 0.0703 9.8093 -5.5216 3 1 3 9.4346 0.0723 7.7441 -4.7139 4 1 3 6.9939 0.0770 -6.6703 1.5240 5 1 3 8.0481 0.0815 -2.6666 7.4241 6 1 3 6.5071 0.0875 -5.0448 4.2461 7 1 3 0.8117 0.1752 -0.1152 -0.5536 8 1 3 11.1315 0.0945 9.4319 -5.8725 9 1 3 4.6589 0.0883 -2.6498 -4.0006 10 1 3 6.5106 0.0969 -6.4172 0.1882 11 1 3 1.9305 0.0790 -1.2583 1.3638 12 1 3 4.8807 0.0813 -0.4338 4.9260 1 2 3 11.9707 0.0747 6.0287 -9.6254 2 2 3 17.9722 0.0770 17.2032 -3.6336 3 2 3 16.1743 0.0793 -10.6530 11.0582 4 2 3 15.0286 0.0814 3.1761 14.6188 5 2 3 4.5391 0.0902 4.4595 1.0215 6 2 3 5.4982 0.0945 5.3996 -0.7748 7 2 3 7.3454 0.0969 2.2129 -6.8669 8 2 3 14.3494 0.0947 -10.3766 -10.1713 9 2 3 4.1386 0.0900 -3.6355 1.4793 10 2 3 7.4062 0.0921 -7.2592 1.0600 11 2 3 3.0522 0.0731 -0.3230 3.0327 12 2 3 7.6432 0.0726 7.2438 2.6718 0 3 3 15.2359 0.0836 8.9832 -12.1253 1 3 3 11.4935 0.0859 -9.4486 6.2541 2 3 3 6.7784 0.0877 -1.2820 6.4181 3 3 3 4.3036 0.0788 4.2593 0.2029 4 3 3 7.5654 0.0923 0.1175 8.0243 5 3 3 10.6918 0.0923 9.4042 -4.8241 6 3 3 9.5845 0.0966 -1.3441 -9.5008 7 3 3 7.3849 0.0964 -6.7179 1.7646 8 3 3 5.7101 0.0988 -5.3285 -1.9789 9 3 3 3.3975 0.0701 -2.7718 2.1294 10 3 3 6.4823 0.0858 3.9077 5.5325 11 3 3 1.9944 0.0727 0.9348 -1.7009 1 4 3 6.5213 0.0968 -6.3197 -0.8679 2 4 3 14.6167 0.0947 6.5580 13.5096 3 4 3 11.5012 0.0967 11.4260 -1.6614 4 4 3 8.3120 0.0966 7.8975 -1.5997 5 4 3 5.1920 0.0983 -3.7608 3.3819 6 4 3 6.1403 0.0968 -3.6110 -5.0470 7 4 3 3.8512 0.0831 -3.7744 -0.9207 8 4 3 5.4419 0.0898 -4.8665 1.7399 9 4 3 3.2549 0.0679 1.9854 -2.4574 10 4 3 1.8052 0.0727 -1.3535 -1.2511 0 5 3 6.1964 0.0968 1.8022 5.9561 1 5 3 9.2032 0.0965 9.0483 -0.5012 2 5 3 2.7242 0.0746 2.6466 -0.0533 3 5 3 2.6654 0.0769 1.7778 2.0914 4 5 3 3.0564 0.0726 -0.5450 -3.1305 5 5 3 5.1585 0.0921 -4.8208 -1.1394 6 5 3 3.6762 0.0789 -3.6038 0.6701 7 5 3 3.7771 0.0726 2.6613 -2.6710 8 5 3 2.1184 0.0681 -1.7232 -1.2399 1 6 3 2.8675 0.0720 2.6754 -0.7750 2 6 3 6.3867 0.0812 5.2504 3.3015 3 6 3 5.1180 0.0789 -4.7134 1.3743 4 6 3 3.0677 0.0640 2.2352 2.0063 5 6 3 3.1653 0.0659 2.5937 -1.6308 0 0 4 15.8130 0.0815 -8.5538 13.6285 2 0 4 8.1436 0.0835 -7.2554 3.3875 4 0 4 14.4146 0.0879 12.2282 -6.8471 6 0 4 5.3700 0.0963 3.6370 -3.5125 8 0 4 7.5827 0.0966 -7.5456 -1.3022 10 0 4 6.2248 0.0876 6.1590 -0.2824 1 1 4 14.7997 0.0838 -14.2432 -3.8107 2 1 4 6.2956 0.0881 1.7307 -5.8839 3 1 4 7.9939 0.0880 7.3136 3.1763 4 1 4 5.0401 0.0953 4.1030 2.8456 5 1 4 8.1089 0.0925 7.9543 1.3225 6 1 4 8.6062 0.0944 -8.2786 2.4266 7 1 4 3.5539 0.0749 2.4298 -2.6554 8 1 4 6.8429 0.0966 4.9694 -4.7682 9 1 4 1.5618 0.0948 -1.5679 -0.4116 10 1 4 3.0785 0.0663 2.2758 2.1365 11 1 4 3.1876 0.0641 -2.8679 0.9827 0 2 4 9.2930 0.0906 -8.9381 -0.9434 1 2 4 10.7357 0.0902 10.0367 3.0272 2 2 4 7.2736 0.0903 0.9452 6.9871 3 2 4 5.0314 0.0966 3.7959 2.9198 4 2 4 2.9494 0.0711 0.5227 2.5211 5 2 4 4.8322 0.0986 -4.6625 -1.7712 6 2 4 12.5747 0.0946 3.3219 -12.2827 7 2 4 1.9243 0.0895 1.2170 -1.5635 8 2 4 4.9259 0.0965 4.1364 -2.8869 9 2 4 1.3947 0.0936 -0.2700 1.5332 10 2 4 10.2966 0.0790 -5.7137 8.7562 11 2 4 0.4080 0.2382 -0.3571 -0.2837 1 3 4 3.6556 0.0730 -3.1992 -1.7543 2 3 4 7.8543 0.0971 2.7810 7.7649 3 3 4 5.7102 0.1008 -5.4777 2.1835 4 3 4 6.4536 0.0992 -1.5077 -6.1573 5 3 4 9.3726 0.0970 9.3315 0.1302 6 3 4 5.7320 0.0966 1.9373 -5.5030 7 3 4 4.1517 0.0813 4.0832 -0.9658 8 3 4 7.1767 0.0879 -1.5739 7.1587 9 3 4 2.9018 0.0705 -2.9128 -0.5190 10 3 4 1.1419 0.0953 0.2156 1.2547 0 4 4 11.5406 0.0967 -0.9664 11.9254 1 4 4 5.4237 0.1007 -2.1553 4.9350 2 4 4 2.0495 0.0855 -1.9107 0.8053 3 4 4 6.4620 0.0970 4.8393 3.7639 4 4 4 8.1297 0.0943 1.1758 -8.0751 5 4 4 4.8574 0.0943 2.5474 -4.0892 6 4 4 1.7006 0.0858 1.7422 -0.4052 7 4 4 4.1011 0.0860 -3.8644 -1.3832 8 4 4 1.3737 0.0851 0.9386 0.7641 1 5 4 4.6916 0.0901 -3.8519 2.9872 2 5 4 2.4307 0.0723 0.9622 -2.5301 3 5 4 4.4881 0.0854 2.4940 -3.8209 4 5 4 0.6323 0.2136 -0.2626 -0.5104 5 5 4 1.4962 0.0843 0.6537 -1.1943 6 5 4 1.0581 0.0925 0.5792 -0.6424 2 0 5 20.0448 0.0947 18.2646 7.5934 4 0 5 16.4334 0.0949 -16.1064 2.2994 6 0 5 7.0252 0.0963 -1.7205 -6.6253 8 0 5 10.0041 0.0860 9.9783 1.9695 10 0 5 3.6216 0.0721 -2.2435 2.7277 0 1 5 19.5021 0.0949 19.6606 1.8793 1 1 5 12.2955 0.0945 1.6158 11.6922 2 1 5 9.5933 0.0968 -9.4660 1.3650 3 1 5 13.6982 0.0968 3.7121 12.9486 4 1 5 8.8683 0.0967 -7.8304 -4.4459 5 1 5 3.3084 0.0748 -3.0670 -1.3267 6 1 5 11.6056 0.0925 11.7861 0.6844 7 1 5 5.8460 0.0900 -2.5418 -5.1878 8 1 5 4.9558 0.0875 -2.6538 4.2063 9 1 5 5.2447 0.0770 4.2949 -3.0947 1 2 5 7.7972 0.0988 2.2127 7.1040 2 2 5 9.8800 0.0972 -10.1609 2.6350 3 2 5 7.2974 0.0965 -0.8440 -6.8699 4 2 5 7.8293 0.0942 8.2015 -0.3485 5 2 5 5.8626 0.0968 -5.5233 -1.7926 6 2 5 2.8932 0.0719 -1.6260 2.2197 7 2 5 6.1865 0.0881 5.2221 3.2900 8 2 5 2.8333 0.0674 -2.6547 -1.5769 9 2 5 2.4415 0.0637 1.8270 -1.4623 0 3 5 5.8463 0.0969 -5.2156 3.2588 1 3 5 3.7968 0.0787 3.4235 -0.8634 2 3 5 3.4958 0.0724 3.4260 -1.4504 3 3 5 7.6168 0.0945 -3.0104 6.9393 4 3 5 1.3748 0.0995 -0.4139 -1.1117 5 3 5 6.8372 0.0878 0.0126 7.0149 6 3 5 3.2769 0.0703 -2.8449 1.7492 7 3 5 7.5731 0.0768 4.4297 -5.9504 8 3 5 5.2349 0.0703 5.2693 -1.0124 1 4 5 3.4998 0.0702 3.2254 0.4332 2 4 5 2.1244 0.0841 -0.6660 -2.0615 3 4 5 7.5698 0.0833 -6.1950 4.3065 4 4 5 3.8249 0.0750 -3.1568 2.6128 5 4 5 5.2521 0.0768 3.7182 -3.3283 6 4 5 3.9764 0.0728 3.8394 1.0715 0 5 5 2.4159 0.0617 -0.1111 -2.3872 1 5 5 8.3719 0.0680 -6.4730 5.3990 0 0 6 5.9995 0.0973 -4.0389 -4.6057 2 0 6 5.2289 0.0964 0.3906 -5.3545 4 0 6 4.1672 0.0792 -0.7126 4.0115 6 0 6 8.1105 0.0769 2.8839 7.8360 1 1 6 1.1297 0.1195 -1.1060 -0.0294 2 1 6 1.7816 0.0915 1.0936 -1.4788 3 1 6 2.6136 0.0749 -2.6739 0.4870 4 1 6 3.8125 0.0786 -2.0406 3.3465 5 1 6 3.0225 0.0718 2.8922 -0.5955 6 1 6 2.8883 0.0658 2.7541 -1.0575 7 1 6 2.7399 0.0611 2.8992 0.2227 0 2 6 9.0557 0.0857 1.5182 -9.3104 1 2 6 2.5839 0.0747 -2.6230 0.9698 2 2 6 3.5423 0.0728 -3.2974 -1.3349 3 2 6 0.8192 0.1677 0.1511 -0.6144 4 2 6 4.4804 0.0837 0.1388 4.5095 5 2 6 1.5634 0.0809 1.4676 -0.3726 6 2 6 4.9845 0.0707 3.7339 3.5013 1 3 6 1.8460 0.0776 -1.5997 0.8226 2 3 6 4.8410 0.0768 -3.7638 3.1052 3 3 6 1.4338 0.0875 -0.4591 -1.4483 4 3 6 2.1422 0.0683 2.2458 0.4265  pycifrw-4.4.6/tests/ddl.dic000077500000000000000000002313121452033532300156030ustar00rootroot00000000000000#\#CIF_2.0 ############################################################################## # # # DDLm REFERENCE DICTIONARY # # # ############################################################################## data_DDL_DIC _dictionary.title DDL_DIC _dictionary.class Reference _dictionary.version 3.11.08 _dictionary.date 2015-01-28 _dictionary.uri www.iucr.org/cif/dic/ddl.dic _dictionary.ddl_conformance 3.11.08 _dictionary.namespace DdlDic _description.text ; This dictionary contains the definitions of attributes that make up the DDLm dictionary definition language. It provides the meta meta data for all CIF dictionaries. ; save_ATTRIBUTES _definition.id ATTRIBUTES _definition.scope Category _definition.class Head _definition.update 2011-07-27 _description.text ; This category is parent of all other categories in the DDLm dictionary. ; _name.object_id ATTRIBUTES save_ #============================================================================ save_ALIAS _definition.id ALIAS _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The attributes used to specify the aliased names of definitions. ; _name.category_id ATTRIBUTES _name.object_id ALIAS _category.key_id '_alias.definition_id' loop_ _category_key.name '_alias.definition_id' save_ save_alias.definition_id _definition.id '_alias.definition_id' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Identifier tag of an aliased definition. ; _name.category_id alias _name.object_id definition_id _type.purpose Key _type.source Assigned _type.container Single _type.contents Tag save_ save_alias.deprecation_date _definition.id '_alias.deprecation_date' _definition.class Attribute _definition.update 2013-09-08 _description.text ; Date that the aliased tag was deprecated as a definition tag. ; _name.category_id alias _name.object_id deprecation_date _type.purpose Audit _type.source Assigned _type.container Single _type.contents Date save_ save_alias.dictionary_uri _definition.id '_alias.dictionary_uri' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Dictionary URI in which the aliased definition belongs. ; _name.category_id alias _name.object_id dictionary_uri _type.purpose Identify _type.source Assigned _type.container Single _type.contents Uri save_ #============================================================================ save_CATEGORY _definition.id CATEGORY _definition.scope Category _definition.class Set _definition.update 2013-09-08 _description.text ; The attributes used to specify the properties of a "category" of data items. ; _name.category_id ATTRIBUTES _name.object_id CATEGORY save_ save_category.key_id _definition.id '_category.key_id' _definition.class Attribute _definition.update 2011-07-27 _description.text ; Tag of a single data item in a Loop category which is the generic key to access other items in the category. The value of this item must be unique in order to provide unambiguous access to a packet (row) in the table of values. ; _name.category_id category _name.object_id key_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Tag save_ #============================================================================ save_CATEGORY_KEY _definition.id CATEGORY_KEY _definition.scope Category _definition.class Loop _definition.update 2014-09-18 _description.text ; The attributes used to specify (possibly multiple) keys for a given category. ; _name.category_id CATEGORY _name.object_id CATEGORY_KEY _category.key_id '_category_key.name' save_ save_category_key.name _definition.id '_category_key.name' _definition.class Attribute _definition.update 2014-09-18 _description.text ; Tag(s) that together constitute the generic key to access other items in a Loop category. The value of items in this loop must be unique, so that unambiguous access to a packet (row) in the table of values is possible. ; _name.category_id category_key _name.object_id name _type.purpose Identify _type.source Assigned _type.container Single _type.contents Tag save_ #============================================================================ save_DEFINITION _definition.id DEFINITION _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; The attributes for classifying dictionary definitions. ; _name.category_id ATTRIBUTES _name.object_id DEFINITION save_ save_definition.class _definition.id '_definition.class' _definition.class Attribute _definition.update 2013-03-08 _description.text ; The nature and the function of a definition or definitions. ; _name.category_id definition _name.object_id class _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Attribute ; Item used as an attribute in the definition of other data items in DDLm dictionaries. These items never appear in data instance files. ; Functions ; Category of items that are transient function definitions used only in dREL methods scripts. These items never appear in data instance files. ; Datum ; Item defined in a domain-specific dictionary. These items appear only in data instance files. ; Head ; Category of items that is the parent of all other categories in the dictionary. ; Loop ; Category of items that in a data file must reside in a loop-list with a key item defined. ; Set ; Category of items that form a set (but not a loopable list). These items may be referenced as a class of items in a dREL methods expression. ; Ref-loop ; A category containing one item that identifies the a category of items that is repeated in a sequence of save frames. The item, which is specifies as a as a Ref-table value (see type.container), is looped. This construction is for loop categories that contain child categories. If in the instance file, the child items have only one set of values, the Ref-loop item need not be used and child items need not be placed in a save frame. ; _enumeration.default Datum save_ save_definition.id _definition.id '_definition.id' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Identifier name of the Item or Category definition contained within a save frame. ; _name.category_id definition _name.object_id id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Tag save_ save_definition.scope _definition.id '_definition.scope' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The extent to which a definition affects other definitions. ; _name.category_id definition _name.object_id scope _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Dictionary 'applies to all defined items in the dictionary' Category 'applies to all defined items in the category' Item 'applies to a single item definition' _enumeration.default Item save_ save_definition.update _definition.id '_definition.update' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The date that a definition was last changed. ; _name.category_id definition _name.object_id update _type.purpose Audit _type.source Assigned _type.container Single _type.contents Date save_ save_definition.xref_code _definition.id '_definition.xref_code' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Code identifying the equivalent definition in the dictionary referenced by the DICTIONARY_XREF attributes. ; _name.category_id definition _name.object_id xref_code _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code save_ #============================================================================ save_DESCRIPTION _definition.id DESCRIPTION _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; The attributes of descriptive (non-machine parseable) parts of definitions. ; _name.category_id ATTRIBUTES _name.object_id DESCRIPTION save_ save_description.common _definition.id '_description.common' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Commonly-used identifying name for the item. ; _name.category_id description _name.object_id common _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text _description.common 'common name' save_ save_description.key_words _definition.id '_description.key_words' _definition.class Attribute _definition.update 2013-03-06 _description.text ; List of key-words categorising the item. ; _name.category_id description _name.object_id key_words _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text _description.common 'key words' save_ save_description.text _definition.id '_description.text' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The text description of the defined item. ; _name.category_id description _name.object_id text _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text _description.common description save_ #============================================================================ save_DESCRIPTION_EXAMPLE _definition.id DESCRIPTION_EXAMPLE _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The attributes of descriptive (non-machine parseable) examples of values of the defined items. ; _name.category_id DESCRIPTION _name.object_id DESCRIPTION_EXAMPLE _category.key_id '_description_example.case' loop_ _category_key.name '_description_example.case' save_ save_description_example.case _definition.id '_description_example.case' _definition.class Attribute _definition.update 2013-03-08 _description.text ; An example case of the defined item. ; _name.category_id description_example _name.object_id case _type.purpose Key _type.source Assigned _type.container Single _type.contents Implied save_ save_description_example.detail _definition.id '_description_example.detail' _definition.class Attribute _definition.update 2006-11-16 _description.text ; A description of an example case for the defined item. ; _name.category_id description_example _name.object_id detail _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text save_ #============================================================================ save_DICTIONARY _definition.id DICTIONARY _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; Attributes for identifying and registering the dictionary. The items in this category are NOT used as attributes of INDIVIDUAL data items. ; _name.category_id ATTRIBUTES _name.object_id DICTIONARY save_ save_dictionary.class _definition.id '_dictionary.class' _definition.class Attribute _definition.update 2012-05-07 _description.text ; The nature, or field of interest, of data items defined in the dictionary. ; _name.category_id dictionary _name.object_id class _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Reference 'DDLm reference attribute definitions' Instance 'domain-specific data instance definitions' Template 'domain-specific attribute/enumeration templates' Function 'domain-specific method function scripts' _enumeration.default Instance save_ save_dictionary.date _definition.id '_dictionary.date' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The date that the last dictionary revision took place. ; _name.category_id dictionary _name.object_id date _type.purpose Audit _type.source Assigned _type.container Single _type.contents Date save_ save_dictionary.ddl_conformance _definition.id '_dictionary.ddl_conformance' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The version number of the DDL dictionary that this dictionary conforms to. ; _name.category_id dictionary _name.object_id ddl_conformance _type.purpose Audit _type.source Assigned _type.container Single _type.contents Version save_ save_dictionary.namespace _definition.id '_dictionary.namespace' _definition.class Attribute _definition.update 2006-12-05 _description.text ; The namespace code that may be prefixed (with a trailing colon ":") to an item tag defined in the defining dictionary when used in particular applications. Because tags must be unique, namespace codes are unlikely to be used in data files. ; _name.category_id dictionary _name.object_id namespace _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code save_ save_dictionary.title _definition.id '_dictionary.title' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The common title of the dictionary. Will usually match the name attached to the data_ statement of the dictionary file. ; _name.category_id dictionary _name.object_id title _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code save_ save_dictionary.uri _definition.id '_dictionary.uri' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The universal resource indicator of this dictionary. ; _name.category_id dictionary _name.object_id uri _type.purpose Identify _type.source Assigned _type.container Single _type.contents Uri save_ save_dictionary.version _definition.id '_dictionary.version' _definition.class Attribute _definition.update 2006-11-16 _description.text ; A unique version identifier for the dictionary. ; _name.category_id dictionary _name.object_id version _type.purpose Audit _type.source Assigned _type.container Single _type.contents Version save_ #============================================================================ save_DICTIONARY_AUDIT _definition.id DICTIONARY_AUDIT _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Attributes for identifying and registering the dictionary. The items in this category are NOT used as attributes of individual data items. ; _name.category_id DICTIONARY _name.object_id DICTIONARY_AUDIT _category.key_id '_dictionary_audit.version' loop_ _category_key.name '_dictionary_audit.version' save_ save_dictionary_audit.date _definition.id '_dictionary_audit.date' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The date of each dictionary revision. ; _name.category_id dictionary_audit _name.object_id date _type.purpose Audit _type.source Assigned _type.container Single _type.contents Date save_ save_dictionary_audit.revision _definition.id '_dictionary_audit.revision' _definition.class Attribute _definition.update 2011-06-27 _description.text ; A description of the revision applied for the _dictionary_audit.version. ; _name.category_id dictionary_audit _name.object_id revision _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text save_ save_dictionary_audit.version _definition.id '_dictionary_audit.version' _definition.class Attribute _definition.update 2011-06-27 _description.text ; A unique version identifier for each revision of the dictionary. ; _name.category_id dictionary_audit _name.object_id version _type.purpose Key _type.source Assigned _type.container Single _type.contents Version save_ #============================================================================ save_DICTIONARY_VALID _definition.id DICTIONARY_VALID _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Data items which are used to specify the contents of definitions in the dictionary in terms of the _definition.scope and the required and prohibited attributes. ; _name.category_id DICTIONARY _name.object_id DICTIONARY_VALID _category.key_id '_dictionary_valid.application' loop_ _category_key.name '_dictionary_valid.application' save_ save_dictionary_valid.application _definition.id '_dictionary_valid.application' _definition.class Attribute _definition.update 2013-02-12 _description.text ; Provides the information identifying the definition scope ( from the _definition.scope enumeration list) and the validity options (from the _dictionary_valid.option enumeration list), as a two element list. This list signals the validity of applying the attributes given in _dictionary_valid.attributes. ; _name.category_id dictionary_valid _name.object_id application _type.purpose Key _type.source Assigned _type.container List _type.contents Code _type.dimension [2] loop_ _method.purpose _method.expression Definition ; _dictionary_valid.application = [_dictionary_valid.scope,_dictionary_valid.option] ; save_ save_dictionary_valid.attributes _definition.id '_dictionary_valid.attributes' _definition.class Attribute _definition.update 2013-03-06 _description.text ; A list of the attribute names and categories that are assessed for application in the item, category and dictionary definitions. ; _name.category_id dictionary_valid _name.object_id attributes _type.purpose Audit _type.source Assigned _type.container List _type.contents Name _type.dimension [] save_ save_dictionary_valid.scope _definition.id '_dictionary_valid.scope' _definition.class Attribute _definition.update 2015-01-28 _description.text ; The scope to which the specified restriction on usable attributes applies. ; _name.category_id dictionary_valid _name.object_id scope _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Dictionary 'restriction applies to dictionary definition data frame' Category 'restriction applies to a category definition save frame' Item 'restriction applies to an item definition save frame' save_ save_dictionary_valid.option _definition.id '_dictionary_valid.option' _definition.class Attribute _definition.update 2013-03-06 _description.text ; Option codes for applicability of attributes in definitions. ; _name.category_id dictionary_valid _name.object_id option _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Mandatory 'attribute must be present in definition frame' Recommended 'attribute is usually in definition frame' Prohibited 'attribute must not be used in definition frame' _enumeration.default Recommended save_ #============================================================================ save_DICTIONARY_XREF _definition.id DICTIONARY_XREF _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Data items which are used to cross reference other dictionaries that have defined the same data items. Data items in this category are NOT o used as attributes of individual data items. ; _name.category_id DICTIONARY _name.object_id DICTIONARY_XREF _category.key_id '_dictionary_xref.code' loop_ _category_key.name '_dictionary_xref.code' save_ save_dictionary_xref.code _definition.id '_dictionary_xref.code' _definition.class Attribute _definition.update 2006-11-27 _description.text ; A code identifying the cross-referenced dictionary. ; _name.category_id dictionary_xref _name.object_id code _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_dictionary_xref.date _definition.id '_dictionary_xref.date' _definition.class Attribute _definition.update 2011-06-27 _description.text ; Date of the cross-referenced dictionary. ; _name.category_id dictionary_xref _name.object_id date _type.purpose Audit _type.source Assigned _type.container Single _type.contents Date save_ save_dictionary_xref.format _definition.id '_dictionary_xref.format' _definition.class Attribute _definition.update 2011-06-27 _description.text ; Format of the cross referenced dictionary. ; _name.category_id dictionary_xref _name.object_id format _type.purpose Audit _type.source Assigned _type.container Single _type.contents Text save_ save_dictionary_xref.name _definition.id '_dictionary_xref.name' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The name and description of the cross-referenced dictionary. ; _name.category_id dictionary_xref _name.object_id name _type.purpose Audit _type.source Assigned _type.container Single _type.contents Text save_ save_dictionary_xref.uri _definition.id '_dictionary_xref.uri' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The source URI of the cross referenced dictionary data. ; _name.category_id dictionary_xref _name.object_id uri _type.purpose Audit _type.source Assigned _type.container Single _type.contents Uri save_ #============================================================================ save_ENUMERATION _definition.id ENUMERATION _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; The attributes for restricting the values of defined data items. ; _name.category_id ATTRIBUTES _name.object_id ENUMERATION save_ save_enumeration.def_index_id _definition.id '_enumeration.def_index_id' _definition.class Attribute _definition.update 2012-05-07 _description.text ; Specifies the data name with a value used as an index to the DEFAULT enumeration list (in category enumeration_default) in order to select the default enumeration value for the defined item. The value of the identified data item must match one of the _enumeration_default.index values. ; _name.category_id enumeration _name.object_id def_index_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Tag save_ save_enumeration.default _definition.id '_enumeration.default' _definition.class Attribute _definition.update 2013-03-08 _description.text ; The default value for the defined item if it is not specified explicitly. ; _name.category_id enumeration _name.object_id default _type.purpose Encode _type.source Assigned _type.container Single _type.contents Implied save_ save_enumeration.mandatory _definition.id '_enumeration.mandatory' _definition.class Attribute _definition.update 2012-05-07 _description.text ; Yes or No flag on whether the enumerate states specified for an item in the current definition (in which item appears) MUST be used on instantiation. ; _name.category_id enumeration _name.object_id mandatory _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Yes 'Use of state is mandatory' No 'Use of state is unnecessary' _enumeration.default Yes save_ save_enumeration.range _definition.id '_enumeration.range' _definition.class Attribute _definition.update 2013-04-17 _description.text ; The inclusive range of values "from:to" allowed for the defined item. ; _name.category_id enumeration _name.object_id range _type.purpose Encode _type.source Assigned _type.container Single _type.contents Range save_ #============================================================================ save_ENUMERATION_DEFAULT _definition.id ENUMERATION_DEFAULT _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Loop of pre-determined default enumeration values indexed to a data item by the item _enumeration.def_index_id. ; _name.category_id ENUMERATION _name.object_id ENUMERATION_DEFAULT _category.key_id '_enumeration_default.index' loop_ _category_key.name '_enumeration_default.index' save_ save_enumeration_default.index _definition.id '_enumeration_default.index' _definition.class Attribute _definition.update 2013-04-17 _description.text ; Index key in the list default values referenced to by the value of _enumeration.def_index_id . ; _name.category_id enumeration_default _name.object_id index _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_enumeration_default.value _definition.id '_enumeration_default.value' _definition.class Attribute _definition.update 2013-04-17 _description.text ; Default enumeration value in the list referenced by the value of _enumeration.def_index_id. The reference index key is given by the value of _enumeration_default.index value. ; _name.category_id enumeration_default _name.object_id value _type.purpose Encode _type.source Assigned _type.container Single _type.contents Implied save_ #============================================================================ save_ENUMERATION_SET _definition.id ENUMERATION_SET _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Attributes of data items which are used to define a set of unique pre-determined values. ; _name.category_id ENUMERATION _name.object_id ENUMERATION_SET _category.key_id '_enumeration_set.state' loop_ _category_key.name '_enumeration_set.state' save_ save_enumeration_set.detail _definition.id '_enumeration_set.detail' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The meaning of the code (identified by _enumeration_set.state) in terms of the value of the quantity it describes. ; _name.category_id enumeration_set _name.object_id detail _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text save_ save_enumeration_set.state _definition.id '_enumeration_set.state' _definition.class Attribute _definition.update 2011-06-27 _description.text ; Permitted value state for the defined item. ; _name.category_id enumeration_set _name.object_id state _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_enumeration_set.table_id _definition.id '_enumeration_set.table_id' _definition.class Attribute _definition.update 2011-08-02 _description.text ; Permitted id codes in the defined TABLE item {":,...}. ; _name.category_id enumeration_set _name.object_id table_id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_enumeration_set.xref_code _definition.id '_enumeration_set.xref_code' _definition.class Attribute _definition.update 2011-06-27 _description.text ; Identity of the equivalent item in the dictionary referenced by the DICTIONARY_XREF attributes. ; _name.category_id enumeration_set _name.object_id xref_code _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code save_ save_enumeration_set.xref_dictionary _definition.id '_enumeration_set.xref_dictionary' _definition.class Attribute _definition.update 2011-06-27 _description.text ; Code identifying the dictionary in the DICTIONARY_XREF list. ; _name.category_id enumeration_set _name.object_id xref_dictionary _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code save_ #============================================================================ save_IMPORT _definition.id IMPORT _definition.scope Category _definition.class Set _definition.update 2011-06-27 _description.text ; Used to import the values of specific attributes from other dictionary definitions within and without the current dictionary. ; _name.category_id ATTRIBUTES _name.object_id IMPORT save_ save_import.file_id _definition.id '_import.file_id' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The file name/URI of the source dictionary ; _name.category_id import _name.object_id file_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Uri save_ save_import.frame_id _definition.id '_import.frame_id' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The framecode of the definition frame to be imported. ; _name.category_id import _name.object_id frame_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Code save_ save_import.get _definition.id '_import.get' _definition.class Attribute _definition.update 2013-03-08 _description.text ; A table of attributes defined individually in the category IMPORT, used to import definitions from other dictionaries. ; _name.category_id import _name.object_id get _type.purpose Import _type.source Assigned _type.container Table _type.contents List(Code) _type.dimension [{}] loop_ _enumeration_set.state _enumeration_set.detail _enumeration_set.table_id 1 'filename/URI of source dictionary' file 2 'save framecode of source definition' save 3 'mode for including save frames' mode 4 'option for duplicate entries' dupl 5 'option for missing duplicate entries' miss loop_ _method.purpose _method.expression Evaluation ; With i as import _import.get = [{"file":i.file_id, "save":i.frame_id, "mode":i.mode, "dupl":i.if_dupl, "miss":i.if_miss}] ; save_ save_import.if_dupl _definition.id '_import.if_dupl' _definition.class Attribute _definition.update 2012-10-16 _description.text ; Code identifying the action taken if the requested definition block already exists within the importing dictionary. ; _name.category_id import _name.object_id if_dupl _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Ignore 'ignore imported definitions if id conflict' Replace 'replace existing with imported definitions' Exit 'issue error exception and exit' _enumeration.default Exit save_ save_import.if_miss _definition.id '_import.if_miss' _definition.class Attribute _definition.update 2012-10-16 _description.text ; Code identifying the action taken if the requested definition block is missing from the source dictionary. ; _name.category_id import _name.object_id if_miss _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Ignore 'ignore import' Exit 'issue error exception and exit' _enumeration.default Exit save_ save_import.mode _definition.id '_import.mode' _definition.class Attribute _definition.update 2011-10-16 _description.text ; Code identifying how a definition save frame is to be imported. "Full" imports the entire definition frame including the leading and trailing save statements. "Contents" imports only the lines within the save frame. ; _name.category_id import _name.object_id mode _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Full 'import requested definition with frame' Contents 'import contents of requested defn frame' _enumeration.default Contents save_ #============================================================================ save_LOOP _definition.id LOOP _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; Attributes for looped lists. ; _name.category_id ATTRIBUTES _name.object_id LOOP save_ save_loop.level _definition.id '_loop.level' _definition.class Attribute _definition.update 2012-05-07 _description.text ; Specifies the level of the loop structure in which a defined item must reside if it used in a looped list. ; _name.category_id loop _name.object_id level _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _enumeration.default 1 _enumeration.range 1: save_ #============================================================================ save_METHOD _definition.id METHOD _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Methods used for evaluating, validating and defining items. ; _name.category_id ATTRIBUTES _name.object_id METHOD _category.key_id '_method.purpose' loop_ _category_key.name '_method.purpose' save_ save_method.expression _definition.id '_method.expression' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The method expression for the defined item. ; _name.category_id method _name.object_id expression _type.purpose Method _type.source Assigned _type.container Single _type.contents Text save_ save_method.purpose _definition.id '_method.purpose' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The purpose and scope of the method expression. ; _name.category_id method _name.object_id purpose _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Evaluation 'method evaluates an item from related item values' Definition 'method generates attribute value(s) in the definition' Validation 'method compares an evaluation with existing item value' _enumeration.default Evaluation save_ #============================================================================ save_NAME _definition.id NAME _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; Attributes for identifying items and item categories. ; _name.category_id ATTRIBUTES _name.object_id NAME save_ save_name.category_id _definition.id '_name.category_id' _definition.class Attribute _definition.update 2011-07-27 _description.text ; The name of the category in which a category or item resides. ; _name.category_id name _name.object_id category_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Name save_ save_name.linked_item_id _definition.id '_name.linked_item_id' _definition.class Attribute _definition.update 2011-12-08 _description.text ; Dataname of an equivalent item in another category which has a common set of values, or, in the definition of a type Su item is the name of the associated Measurement item to which the standard uncertainty applies. ; _name.category_id name _name.object_id linked_item_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Tag save_ save_name.object_id _definition.id '_name.object_id' _definition.class Attribute _definition.update 2011-07-27 _description.text ; The object name of a category or name unique within the category or family of categories. ; _name.category_id name _name.object_id object_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Name save_ #============================================================================ save_TYPE _definition.id TYPE _definition.scope Category _definition.class Set _definition.update 2011-06-26 _description.text ; Attributes which specify the 'typing' of data items. ; _name.category_id ATTRIBUTES _name.object_id TYPE save_ save_type.container _definition.id '_type.container' _definition.class Attribute _definition.update 2013-04-07 _description.text ; The CONTAINER type of the defined data item value. ; _name.category_id type _name.object_id container _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Single 'single value' Multiple 'values as List or by boolean ,|&!* or range : ops' List '''ordered set of values bounded by [] and separated by commas. Elements need not be of same contents type.''' Array '''ordered set of numerical values bounded by [] and separated by commas. Operations across arrays are equivalent to operations across elements of the Array.''' Matrix '''ordered set of numerical values for a tensor bounded by [] and separated by commas. Tensor operations such as dot and cross products, are valid cross matrix objects.''' Table 'id:value elements bounded by {}; separated by commas' Ref-table '''a STAR construction with key:value elements bounded by ${..}$ and separated by commas. The id tags below are privileged and optional. source - filename or URI block - data blockname frame - framecode or [framecode,framecode,..] item - dataname or [dataname,dataname,..] key - key value if item is in a list''' _enumeration.default Single save_ save_type.contents _definition.id '_type.contents' _definition.class Attribute _definition.update 2013-04-24 _description.text ; Syntax of the value elements within the container type. This may be a single enumerated code, or, in the case of a list, a comma-delimited sequence of codes, or, if there are alternate types, a boolean-linked (or range) sequence of codes. The typing of elements is determined by the replication of the minimum set of states declared. ; _name.category_id type _name.object_id contents _type.purpose State _type.source Assigned _type.container Multiple _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Text 'case-sens strings or lines of STAR characters' Code 'case-insens contig. string of STAR characters' Name 'case-insens contig. string of alpha-num chars or underscore' Tag 'case-insens contig. STAR string with leading underscore' Filename 'case-sens string indentifying an external file' Uri 'case-sens string as universal resource indicator of a file' Date 'ISO standard date format --
' Version 'version digit string of the form ..' Dimension 'integer limits of an Array/Matrix/List in square brackets' Range 'inclusive range of numerical values min:max' Count 'unsigned integer number' Index 'unsigned non-zero integer number' Integer 'positive or negative integer number' Real 'floating-point real number' Imag 'floating-point imaginary number' Complex 'complex number +j' Binary 'binary number \b' Hexadecimal 'hexadecimal number \x' Octal 'octal number \o' Implied 'implied by the context of the attribute' _enumeration.default Text loop_ _description_example.case _description_example.detail "Integer" 'content is a single or multiple integer(s)' "Real,Integer" 'List elements of a real number and an integer' "List(Real,Code)" 'List of Lists of a real number and a code' "Text|Real" 'content is either text OR a real number' save_ save_type.dimension _definition.id '_type.dimension' _definition.class Attribute _definition.update 2013-04-17 _description.text ; The dimensions of a list or matrix of elements as a text string within bounding square brackets. ; _name.category_id type _name.object_id dimension _type.purpose Encode _type.source Assigned _type.container Single _type.contents Dimension loop_ _description_example.case _description_example.detail "[3,3]" '3x3 matrix of elements' "[6]" 'list of 6 elements' "[]" 'unknown number of list elements' save_ save_type.purpose _definition.id '_type.purpose' _definition.class Attribute _definition.update 2013-03-06 _description.text ; The primary purpose or function the defined data item serves in a dictionary or a specific data instance. ; _name.category_id type _name.object_id purpose _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Import ; >>> Applied ONLY in the DDLm Reference Dictionary <<< Used to type the SPECIAL attribute "_import.get" that is present in dictionaries to instigate the importation of external dictionary definitions. ; Method ; >>> Applied ONLY in the DDLm Reference Dictionary <<< Used to type the attribute "_method.expression" that is present in dictionary definitions to provide the text method expressing the defined item in terms of other defined items. ; Audit ; >>> Applied ONLY in the DDLm Reference Dictionary <<< Used to type attributes employed to record the audit definition information (creation date, update version and cross reference codes) of items, categories and files. ; Identify ; >>> Applied ONLY in the DDLm Reference Dictionary <<< Used to type attributes that identify an item tag (or part thereof), save frame or the URI of an external file. ; Extend ; *** Used to EXTEND the DDLm Reference Dictionary *** Used in a definition, residing in the "extensions" save frame of a domain dictionary, to specify a new enumeration state using an Evaluation method. ; Describe ; Used to type items with values that are descriptive text intended for human interpretation. ; Encode ; Used to type items with values that are text or codes that are formatted to be machine parsible. ; State ; Used to type items with values that are restricted to codes present in their "enumeration_set.state" lists. ; Key ; Used to type an item with a value that is unique within the looped list of these items, and may be used as a reference "key" to identify a specific packet of items within the category. ; Link ; Used to type an item with a value that is unique within a looped list of items belonging to another category. The definition of this item must contain the attribute "_name.linked_item_id" specifying the data name of the key item for this list. The defined item represents a a foreign key linking packets in this category list to packets in another category. ; Composite ; Used to type items with value strings composed of separate parts. These will usually need to be separated and parsed for complete interpretation and application. ; Number ; Used to type items that are numerical and exact (i.e. no standard uncertainty value). ; Measurand ; Used to type an item with a numerically estimated value that has been recorded by measurement or derivation. This value must be accompanied by its standard uncertainty (SU) value, expressed either as: 1) appended integers, in parentheses (), at the precision of the trailing digits, or 2) a separately defined item with the same name as the measurand item but with an additional suffix '_su'. ; SU ; Used to type an item with a numerical value that is the standard uncertainty of an item with the identical name except for the suffix '_su'. The definition of an SU item must include the attribute "_name.linked_item_id" which explicitly identifies the associated measurand item. ; _enumeration.default Describe save_ save_type.source _definition.id '_type.source' _definition.class Attribute _definition.update 2013-04-16 _description.text ; The origin or source of the defined data item, indicating by what recording process it has been added to the domain instance. ; _name.category_id type _name.object_id source _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Recorded ; A value (numerical or otherwise) recorded by observation or measurement during the experimental collection of data. This item is PRIMITIVE. ; Assigned ; A value (numerical or otherwise) assigned as part of the data collection, analysis or modelling required for a specific domain instance. These assignments often represent a decision made that determines the course of the experiment (and therefore may be deemed PRIMITIVE) or a particular choice in the way the data was analysed (and therefore may be considered NOT PRIMITIVE). ; Related ; A value or tag used in the construction of looped lists of data. Typically identifying an item whose unique value is the reference key for a loop category and/or an item which as values in common with those of another loop category and is considered a Link between these lists. ; Derived ; A quantity derived from other data items within the domain instance. This item is NOT PRIMITIVE. ; _enumeration.default Selected save_ #============================================================================ save_UNITS _definition.id UNITS _definition.scope Category _definition.class Set _definition.update 2013-03-06 _description.text ; The attributes for specifying units of measure. ; _name.category_id ATTRIBUTES _name.object_id UNITS save_ save_units.code _definition.id '_units.code' _definition.class Attribute _definition.update 2012-01-25 _description.text ; A code which identifies the units of measurement. ; _name.category_id units _name.object_id code _type.purpose State _type.source Assigned _type.container Single _type.contents Code _enumeration.default Arbitrary _import.get [{'save':units_code 'file':templ_enum.cif}] save_ #============================================================================= # The attribute validation criteria for application to a domain dictionary #============================================================================ loop_ _dictionary_valid.application _dictionary_valid.attributes [Dictionary Mandatory] ['_dictionary.title' '_dictionary.class' '_dictionary.version' '_dictionary.date' '_dictionary.uri' '_dictionary.ddl_conformance' '_dictionary.namespace'] [Dictionary Recommended] ['_description.text' '_dictionary_audit.version' '_dictionary_audit.date' '_dictionary_audit.revision'] [Dictionary Prohibited] [ALIAS CATEGORY DEFINITION ENUMERATION LOOP METHOD NAME TYPE UNITS] [Category Mandatory] ['_definition.id' '_definition.scope' '_definition.class' '_name.category_id' '_name.object_id'] [Category Recommended] ['_category.key_id' '_category_key.name' '_description.text'] [Category Prohibited] [ALIAS DICTIONARY ENUMERATION IMPORT LOOP TYPE UNITS] [Item Mandatory] ['_definition.id' '_definition.update' '_name.object_id' '_name.category_id' '_type.container' '_type.contents'] [Item Recommended] ['_definition.scope' '_definition.class' '_type.source' '_type.purpose' '_description.text' '_description.common'] [Item Prohibited] [CATEGORY DICTIONARY] #============================================================================= # The dictionary's audit trail and creation history. #============================================================================ loop_ _dictionary_audit.version _dictionary_audit.date _dictionary_audit.revision 3.3.00 2004-11-09 ; Change definition.import_id to definition_import.id in many defs. Insert category DEFINITION_IMPORT and the items .id, .conflict, .protocol and .source. ; 3.3.01 2004-11-10 ; Make further changes to the DEFINITION_IMPORT definitions and introduce the DEFINITION_TEMPLATE category. ; 3.3.02 2004-11-11 ; Introduce an IMPORT category containing IMPORT_DICTIONARY, IMPORT_DEFINITION, IMPORT_CATEGORY, IMPORT_ATTRIBUTE. Change DEFINITION_TEMPLATE to IMPORT_TEMPLATE. ; 3.3.03 2004-11-12 ; Major changes to all the new attributes. Introduce categories DEFINITION_CONTEXT. ; 3.3.04 2004-11-13 ; Cleaned up the IMPORT changes and cases of enumerates. ; 3.3.05 2004-11-16 ; Further changes to IMPORT definitions. ; 3.3.06 2004-11-18 ; Some minor correction of typos ; 3.3.07 2005-11-22 ; Changed _dictionary.name to _dictionary.filename Changed _dictionary_xref.name to _dictionary_xref.filename Added _dictionary.title to describe the common name of the dictionary ; 3.3.08 2005-12-12 ; Changed ddl to ddl_attr Added Template and Function to _dictionary.class ; 3.3.09 2006-02-02 ; Add the definition of _dictionary_xref.source. ; 3.3.10 2006-02-07 ; Add import attribute definitions ; 3.4.01 2006-02-12 ; Remove save frames from dictionary attributes. Change the attribute _dictionary.parent_name to _dictionary.parent_id ; 3.4.02 2006-02-16 ; In the import_*.conflict definitions change the enumeration state Unique to Ignore, and change the default state to Error. In the import_*.missing definitions change default enumeration state to Error. ; 3.5.01 2006-03-07 ; Structural changes to the file to conform with the import model 3. Move the template file for *.relational_id to com_att.dic Change all references to *.relational_id into the tuple format. Move the _codes_ddl.units_code to enum_set.dic and insert the import_enum_set.id tuples. ; 3.5.02 2006-03-22 ; Rename _enumeration.default_index_id to _enumeration.def_index_id. Correct the attributes _enumeration_default.index and *.value. ; 3.5.03 2006-05-09 ; Reword many of the import attributes. Correct the tuple description for import_dictionary. Insert all of the definitions for import_defaults attributes. Update _dictionary.class definition - change "Template" to "Import". Remove _enumeration.scope "open" from _definition_context.domain. ; 3.6.01 2006-06-16 ; Major revamp of TYPE attributes... changed: _type.value to _type.contents and expand enumeration list. _type.purpose has new role and different enumeration states. _name.object_id changed to _name.object_id. _enumeration_set.code becomes _enumeration_set.state. Changed the _type.value (now .contents) states to match expanded list. Added _dictionary.ddl_conformance attribute. Changed _category.join_set_id to _category.join_cat_id. Remove _enumeration.scope definition. ; 3.6.02 2006-06-17 ; Change the states of _type.purpose. ; 3.6.03 2006-06-18 ; Correct _type.contents value in import_dictionary.id. ; 3.6.04 2006-06-20 ; Change state 'Point' to 'Link' in _type.contents definition. Add Formula to _type.contents ; 3.6.05 2006-06-27 ; Change all IMPORT attributes and apply. Add _dictionary.namespace attribute and apply. Add states to _definition.class and apply. Add _enumeration_set.scope. Add .context to ENUMERATE_SET, ENUMERATE_DEFAULT, DESCRIPTION_EXAMPLE ; 3.6.06 2006-07-18 ; Change the descriptions of the _type.container states. The _enumeration_set.scope removed (enumeration.mandatory used). In _type_array.dimension change _type.contents to List. ; 3.6.07 2006-08-30 ; Change 'att' to 'sta' in the imports of _type.contents and _units.code. Replace states 'vector' and 'matrix' in _type.container with 'array'. In _type.purpose change 'model' to 'assigned'; 'observe' to 'observed'; and 'measure' to 'measured'. ; 3.6.08 2006-08-31 ; Remove the category TYPE_ARRAY and insert _type.dimension Replace _description.compact with _description.common Replace _description.abbreviated with _description.key_words ; 3.6.09 2006-10-31 ; Remove all attributes and categories referring to 'context'. ; 3.6.10 2006-11-09 ; Replace _method.id with method.purpose. Redefine the DICTIONARY_VALID values. ; 3.7.01 2006-11-16 ; Apply _definition.scope changes. Add _category.parent_join. Add _dictionary.xref_code. Add _enumeration_set.xref_dictionary. Remove all relational keys. ; 3.7.02 2006-12-05 ; Rewording of description.text in DDL_ATTR and definition.namespace Rewording of category_mandatory.item_id Reworded descriptions of definition.class descriptions. Removed dictionary.filename. Corrected examples in type.dimension. Remove dictionary.parent_id and dictionary.parent_uri. ; 3.7.03 2006-12-21 ; Default for _category.parent_join is now "No" ; 3.7.04 2007-02-06 ; Change _category_key.item_id to _category_key.generic Add _category_key.primitive ; 3.7.05 2007-02-08 ; Change the _type.purpose of _category_key.generic and .primitive to Identify ; 3.7.06 2007-03-18 ; Change the description for _name.linked_item_id ; 3.7.07 2007-10-11 ; Correct the _type.dimension assignments to [n[m]]. Remove _type_array.dimension from _type.dimension definition. ; 3.7.08 2008-01-17 ; Change 'Definition' to 'Evaluation' in import_list.id. Changed import.scope entries to leading uc character. ; 3.7.09 2008-02-12 ; Change 'Itm' to 'Def' in import.scope. ; 3.7.10 2008-03-28 ; Update the definition of _type.dimension. ; 3.7.11 2008-05-18 ; Changed 2 type.contents values from "Implied" to "Inherited" Change import_list.id to be ((.....)) ; 3.7.12 2008-08-05 ; Correct _type.dimension definition. ; 3.7.13 2011-01-27 ; Change definition scope of Head category to "Dictionary" Remove all tabs and replace with blank string ; 3.7.14 2011-03-25 ; In the attribute import_list.id Change _type.contents Tuple(Code,Tag,Uri,Code,Code) To _type.contents Tuple(Code,Ctag,Uri,Code,Code) In the attribute import.block Change _type.contents Tag To _type.contents Ctag And change the case examples ; 3.8.01 2011-06-07 ; Remove the Tuple and Array enumerations from _type.container Change category class enumeration from List to Loop; and change all invocations of _category.class in the definitions Introduce nested save frames for expressing nested categories. ; 3.8.02 2011-06-21 ; Reconfigure _dictionary_valid attribures into lists, and reset the attribute application criteria at the rear of the DDL dictionary. ; 3.8.03 2011-06-22 ; Change IMPORT_LIST to IMPORT_TABLE. Change the IMPORT arguments to match this. Change the import_list.id invocations to import_table equivalents. Add _enumeration_set.table_tag. ; 3.8.04 2011-06-23 ; Remove IMPORT_TABLE. Change the IMPORT to a set category. Insert a import.get attribute to replace import_table.id Rename the DDL_ATTR category as ATTRIBUTES ; 3.8.05 2011-06-27 ; Change the _name.category_id value to reflect the parent category. ; 3.8.06 2011-06-29 ; Change Reference in _type.purpose to Ref-key ; 3.8.07 2011-06-30 ; Change Reference in _definition.class to Ref-loop. Remove import from type.contents and insert enumeration_set list. Insert name.category_id into every category definition. ; 3.8.08 2011-07-28 ; Add name.category_id and name.object_id to category definitions. Remove category.parent_id from category definitions. Remove definitions for category.parent_id and the CATEGORY_KEY and CATEGORY_MANDATORY definitions. Define category.key_id ; 3.8.08 2011-08-15 ; Add the state "Extend" to the type.purpose" attribute. ; 3.9.01 2011-12-08 ; Add types "Array" and "Matrix" to type.container attribute definition. Add type "Su" to the type.purpose attribute definition. ; 3.9.02 2012-01-25 ; For import.get change the key "fram" to "save". ; 3.10.01 2012-05-07 ; Revamp the type.purpose states. Remove state "Limit" Add the new attribute type.source Change dictionary.class "Attribute" to "Reference" Removed attribute enumeration_set.construct ; 3.10.02 2012-10-16 ; Correct enum states for type.contents and type.container ; 3.10.03 2012-11-20 ; Remove "Implied" as an enumeration state for type.contents ; 3.10.04 2013-02-12 ; Added missing loop statement to methods of dictionary_valid.application. Corrected the definition of the enumeration state 'Code' in type.contents. ; 3.10.05 2013-02-22 ; Add state value to enum_set loop of import.get defn as the key ; 3.10.06 2013-02-25 ; Remove the quotes from Multiple string in type.container definition Add 'Functions' to the enumeration states of definition.class ; 3.10.07 2013-03-03 ; Added type.contents enum state "Implied" for category key definitions ; 3.10.08 2013-03-06 ; Added various attributes to conform with ALIGN requirements ; 3.11.01 2013-04-11 ; Added type.source to all definitions Change type.contents state "Table" to "Pairs" ; 3.11.02 2013-04-16 ; Removed 'Measured' as a state for type.source ; 3.11.03 2013-04-24 ; Changed type.source 'Quantity' to 'Number' or 'Encode' State 'Float' in type.contents removed. ; 3.11.04 2013-09-08 ; Attribute _alias.deprecation_date added. Attribute _category.key_list added. The attribute _category.key_list added to all Loop category defs. ; 3.11.05 2014-09-18 ; Looped category _category_key replaces _category.key_list Added _category_key.name and changed all occurrences of _category.key_list to _category_key.name Changed _type.source and _type.purpose to Recommended (JRH) ; 3.11.06 2015-01-27 ; Replaced stub category names with full category names in _name.category_id and _name.object_id. Corrected all _category.key_name to _category_key.name (JRH) ; 3.11.07 2015-01-27 ; Converted to CIF2 format using automatic tool and post-editing for presentation (JRH). ; 3.11.08 2015-01-28 ; Created _dictionary_valid.scope and corrected dREL method for _dictionary_valid.application. ; pycifrw-4.4.6/tests/ddl_rearranged.dic000077500000000000000000002313071452033532300200010ustar00rootroot00000000000000#\#CIF_2.0 ############################################################################## # # # DDLm REFERENCE DICTIONARY # # # ############################################################################## data_DDL_DIC save_DDL_DIC _definition.id ATTRIBUTES _definition.scope Category _definition.class Head _definition.update 2011-07-27 _description.text ; This category is parent of all other categories in the DDLm dictionary. ; _name.object_id ATTRIBUTES save_ #============================================================================ save_ALIAS _definition.id ALIAS _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The attributes used to specify the aliased names of definitions. ; _name.category_id ATTRIBUTES _name.object_id ALIAS _category.key_id '_alias.definition_id' loop_ _category_key.name '_alias.definition_id' save_ save_alias.definition_id _definition.id '_alias.definition_id' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Identifier tag of an aliased definition. ; _name.category_id alias _name.object_id definition_id _type.purpose Key _type.source Assigned _type.container Single _type.contents Tag save_ save_alias.deprecation_date _definition.id '_alias.deprecation_date' _definition.class Attribute _definition.update 2013-09-08 _description.text ; Date that the aliased tag was deprecated as a definition tag. ; _name.category_id alias _name.object_id deprecation_date _type.purpose Audit _type.source Assigned _type.container Single _type.contents Date save_ save_alias.dictionary_uri _definition.id '_alias.dictionary_uri' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Dictionary URI in which the aliased definition belongs. ; _name.category_id alias _name.object_id dictionary_uri _type.purpose Identify _type.source Assigned _type.container Single _type.contents Uri save_ #============================================================================ save_CATEGORY _definition.id CATEGORY _definition.scope Category _definition.class Set _definition.update 2013-09-08 _description.text ; The attributes used to specify the properties of a "category" of data items. ; _name.category_id ATTRIBUTES _name.object_id CATEGORY save_ save_category.key_id _definition.id '_category.key_id' _definition.class Attribute _definition.update 2011-07-27 _description.text ; Tag of a single data item in a Loop category which is the generic key to access other items in the category. The value of this item must be unique in order to provide unambiguous access to a packet (row) in the table of values. ; _name.category_id category _name.object_id key_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Tag save_ #============================================================================ save_CATEGORY_KEY _definition.id CATEGORY_KEY _definition.scope Category _definition.class Loop _definition.update 2014-09-18 _description.text ; The attributes used to specify (possibly multiple) keys for a given category. ; _name.category_id CATEGORY _name.object_id CATEGORY_KEY _category.key_id '_category_key.name' save_ save_category_key.name _definition.id '_category_key.name' _definition.class Attribute _definition.update 2014-09-18 _description.text ; Tag(s) that together constitute the generic key to access other items in a Loop category. The value of items in this loop must be unique, so that unambiguous access to a packet (row) in the table of values is possible. ; _name.category_id category_key _name.object_id name _type.purpose Identify _type.source Assigned _type.container Single _type.contents Tag save_ #============================================================================ save_DEFINITION _definition.id DEFINITION _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; The attributes for classifying dictionary definitions. ; _name.category_id ATTRIBUTES _name.object_id DEFINITION save_ save_definition.class _definition.id '_definition.class' _definition.class Attribute _definition.update 2013-03-08 _description.text ; The nature and the function of a definition or definitions. ; _name.category_id definition _name.object_id class _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Attribute ; Item used as an attribute in the definition of other data items in DDLm dictionaries. These items never appear in data instance files. ; Functions ; Category of items that are transient function definitions used only in dREL methods scripts. These items never appear in data instance files. ; Datum ; Item defined in a domain-specific dictionary. These items appear only in data instance files. ; Head ; Category of items that is the parent of all other categories in the dictionary. ; Loop ; Category of items that in a data file must reside in a loop-list with a key item defined. ; Set ; Category of items that form a set (but not a loopable list). These items may be referenced as a class of items in a dREL methods expression. ; Ref-loop ; A category containing one item that identifies the a category of items that is repeated in a sequence of save frames. The item, which is specifies as a as a Ref-table value (see type.container), is looped. This construction is for loop categories that contain child categories. If in the instance file, the child items have only one set of values, the Ref-loop item need not be used and child items need not be placed in a save frame. ; _enumeration.default Datum save_ save_definition.id _definition.id '_definition.id' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Identifier name of the Item or Category definition contained within a save frame. ; _name.category_id definition _name.object_id id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Tag save_ save_definition.scope _definition.id '_definition.scope' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The extent to which a definition affects other definitions. ; _name.category_id definition _name.object_id scope _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Dictionary 'applies to all defined items in the dictionary' Category 'applies to all defined items in the category' Item 'applies to a single item definition' _enumeration.default Item save_ save_definition.update _definition.id '_definition.update' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The date that a definition was last changed. ; _name.category_id definition _name.object_id update _type.purpose Audit _type.source Assigned _type.container Single _type.contents Date save_ save_definition.xref_code _definition.id '_definition.xref_code' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Code identifying the equivalent definition in the dictionary referenced by the DICTIONARY_XREF attributes. ; _name.category_id definition _name.object_id xref_code _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code save_ #============================================================================ save_DESCRIPTION _definition.id DESCRIPTION _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; The attributes of descriptive (non-machine parseable) parts of definitions. ; _name.category_id ATTRIBUTES _name.object_id DESCRIPTION save_ save_description.common _definition.id '_description.common' _definition.class Attribute _definition.update 2006-11-16 _description.text ; Commonly-used identifying name for the item. ; _name.category_id description _name.object_id common _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text _description.common 'common name' save_ save_description.key_words _definition.id '_description.key_words' _definition.class Attribute _definition.update 2013-03-06 _description.text ; List of key-words categorising the item. ; _name.category_id description _name.object_id key_words _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text _description.common 'key words' save_ save_description.text _definition.id '_description.text' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The text description of the defined item. ; _name.category_id description _name.object_id text _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text _description.common description save_ #============================================================================ save_DESCRIPTION_EXAMPLE _definition.id DESCRIPTION_EXAMPLE _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; The attributes of descriptive (non-machine parseable) examples of values of the defined items. ; _name.category_id DESCRIPTION _name.object_id DESCRIPTION_EXAMPLE _category.key_id '_description_example.case' loop_ _category_key.name '_description_example.case' save_ save_description_example.case _definition.id '_description_example.case' _definition.class Attribute _definition.update 2013-03-08 _description.text ; An example case of the defined item. ; _name.category_id description_example _name.object_id case _type.purpose Key _type.source Assigned _type.container Single _type.contents Implied save_ save_description_example.detail _definition.id '_description_example.detail' _definition.class Attribute _definition.update 2006-11-16 _description.text ; A description of an example case for the defined item. ; _name.category_id description_example _name.object_id detail _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text save_ #============================================================================ save_DICTIONARY _definition.id DICTIONARY _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; Attributes for identifying and registering the dictionary. The items in this category are NOT used as attributes of INDIVIDUAL data items. ; _name.category_id ATTRIBUTES _name.object_id DICTIONARY save_ save_dictionary.class _definition.id '_dictionary.class' _definition.class Attribute _definition.update 2012-05-07 _description.text ; The nature, or field of interest, of data items defined in the dictionary. ; _name.category_id dictionary _name.object_id class _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Reference 'DDLm reference attribute definitions' Instance 'domain-specific data instance definitions' Template 'domain-specific attribute/enumeration templates' Function 'domain-specific method function scripts' _enumeration.default Instance save_ save_dictionary.date _definition.id '_dictionary.date' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The date that the last dictionary revision took place. ; _name.category_id dictionary _name.object_id date _type.purpose Audit _type.source Assigned _type.container Single _type.contents Date save_ save_dictionary.ddl_conformance _definition.id '_dictionary.ddl_conformance' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The version number of the DDL dictionary that this dictionary conforms to. ; _name.category_id dictionary _name.object_id ddl_conformance _type.purpose Audit _type.source Assigned _type.container Single _type.contents Version save_ save_dictionary.namespace _definition.id '_dictionary.namespace' _definition.class Attribute _definition.update 2006-12-05 _description.text ; The namespace code that may be prefixed (with a trailing colon ":") to an item tag defined in the defining dictionary when used in particular applications. Because tags must be unique, namespace codes are unlikely to be used in data files. ; _name.category_id dictionary _name.object_id namespace _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code save_ save_dictionary.title _definition.id '_dictionary.title' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The common title of the dictionary. Will usually match the name attached to the data_ statement of the dictionary file. ; _name.category_id dictionary _name.object_id title _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code save_ save_dictionary.uri _definition.id '_dictionary.uri' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The universal resource indicator of this dictionary. ; _name.category_id dictionary _name.object_id uri _type.purpose Identify _type.source Assigned _type.container Single _type.contents Uri save_ save_dictionary.version _definition.id '_dictionary.version' _definition.class Attribute _definition.update 2006-11-16 _description.text ; A unique version identifier for the dictionary. ; _name.category_id dictionary _name.object_id version _type.purpose Audit _type.source Assigned _type.container Single _type.contents Version save_ #============================================================================ save_DICTIONARY_AUDIT _definition.id DICTIONARY_AUDIT _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Attributes for identifying and registering the dictionary. The items in this category are NOT used as attributes of individual data items. ; _name.category_id DICTIONARY _name.object_id DICTIONARY_AUDIT _category.key_id '_dictionary_audit.version' loop_ _category_key.name '_dictionary_audit.version' save_ save_dictionary_audit.date _definition.id '_dictionary_audit.date' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The date of each dictionary revision. ; _name.category_id dictionary_audit _name.object_id date _type.purpose Audit _type.source Assigned _type.container Single _type.contents Date save_ save_dictionary_audit.revision _definition.id '_dictionary_audit.revision' _definition.class Attribute _definition.update 2011-06-27 _description.text ; A description of the revision applied for the _dictionary_audit.version. ; _name.category_id dictionary_audit _name.object_id revision _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text save_ save_dictionary_audit.version _definition.id '_dictionary_audit.version' _definition.class Attribute _definition.update 2011-06-27 _description.text ; A unique version identifier for each revision of the dictionary. ; _name.category_id dictionary_audit _name.object_id version _type.purpose Key _type.source Assigned _type.container Single _type.contents Version save_ #============================================================================ save_DICTIONARY_VALID _definition.id DICTIONARY_VALID _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Data items which are used to specify the contents of definitions in the dictionary in terms of the _definition.scope and the required and prohibited attributes. ; _name.category_id DICTIONARY _name.object_id DICTIONARY_VALID _category.key_id '_dictionary_valid.application' loop_ _category_key.name '_dictionary_valid.application' save_ save_dictionary_valid.application _definition.id '_dictionary_valid.application' _definition.class Attribute _definition.update 2013-02-12 _description.text ; Provides the information identifying the definition scope ( from the _definition.scope enumeration list) and the validity options (from the _dictionary_valid.option enumeration list), as a two element list. This list signals the validity of applying the attributes given in _dictionary_valid.attributes. ; _name.category_id dictionary_valid _name.object_id application _type.purpose Key _type.source Assigned _type.container List _type.contents Code _type.dimension [2] loop_ _method.purpose _method.expression Definition ; _dictionary_valid.application = [_dictionary_valid.scope,_dictionary_valid.option] ; save_ save_dictionary_valid.attributes _definition.id '_dictionary_valid.attributes' _definition.class Attribute _definition.update 2013-03-06 _description.text ; A list of the attribute names and categories that are assessed for application in the item, category and dictionary definitions. ; _name.category_id dictionary_valid _name.object_id attributes _type.purpose Audit _type.source Assigned _type.container List _type.contents Name _type.dimension [] save_ save_dictionary_valid.scope _definition.id '_dictionary_valid.scope' _definition.class Attribute _definition.update 2015-01-28 _description.text ; The scope to which the specified restriction on usable attributes applies. ; _name.category_id dictionary_valid _name.object_id scope _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Dictionary 'restriction applies to dictionary definition data frame' Category 'restriction applies to a category definition save frame' Item 'restriction applies to an item definition save frame' save_ save_dictionary_valid.option _definition.id '_dictionary_valid.option' _definition.class Attribute _definition.update 2013-03-06 _description.text ; Option codes for applicability of attributes in definitions. ; _name.category_id dictionary_valid _name.object_id option _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Mandatory 'attribute must be present in definition frame' Recommended 'attribute is usually in definition frame' Prohibited 'attribute must not be used in definition frame' _enumeration.default Recommended save_ #============================================================================ save_DICTIONARY_XREF _definition.id DICTIONARY_XREF _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Data items which are used to cross reference other dictionaries that have defined the same data items. Data items in this category are NOT o used as attributes of individual data items. ; _name.category_id DICTIONARY _name.object_id DICTIONARY_XREF _category.key_id '_dictionary_xref.code' loop_ _category_key.name '_dictionary_xref.code' save_ save_dictionary_xref.code _definition.id '_dictionary_xref.code' _definition.class Attribute _definition.update 2006-11-27 _description.text ; A code identifying the cross-referenced dictionary. ; _name.category_id dictionary_xref _name.object_id code _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_dictionary_xref.date _definition.id '_dictionary_xref.date' _definition.class Attribute _definition.update 2011-06-27 _description.text ; Date of the cross-referenced dictionary. ; _name.category_id dictionary_xref _name.object_id date _type.purpose Audit _type.source Assigned _type.container Single _type.contents Date save_ save_dictionary_xref.format _definition.id '_dictionary_xref.format' _definition.class Attribute _definition.update 2011-06-27 _description.text ; Format of the cross referenced dictionary. ; _name.category_id dictionary_xref _name.object_id format _type.purpose Audit _type.source Assigned _type.container Single _type.contents Text save_ save_dictionary_xref.name _definition.id '_dictionary_xref.name' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The name and description of the cross-referenced dictionary. ; _name.category_id dictionary_xref _name.object_id name _type.purpose Audit _type.source Assigned _type.container Single _type.contents Text save_ save_dictionary_xref.uri _definition.id '_dictionary_xref.uri' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The source URI of the cross referenced dictionary data. ; _name.category_id dictionary_xref _name.object_id uri _type.purpose Audit _type.source Assigned _type.container Single _type.contents Uri save_ #============================================================================ save_ENUMERATION _definition.id ENUMERATION _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; The attributes for restricting the values of defined data items. ; _name.category_id ATTRIBUTES _name.object_id ENUMERATION save_ save_enumeration.def_index_id _definition.id '_enumeration.def_index_id' _definition.class Attribute _definition.update 2012-05-07 _description.text ; Specifies the data name with a value used as an index to the DEFAULT enumeration list (in category enumeration_default) in order to select the default enumeration value for the defined item. The value of the identified data item must match one of the _enumeration_default.index values. ; _name.category_id enumeration _name.object_id def_index_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Tag save_ save_enumeration.default _definition.id '_enumeration.default' _definition.class Attribute _definition.update 2013-03-08 _description.text ; The default value for the defined item if it is not specified explicitly. ; _name.category_id enumeration _name.object_id default _type.purpose Encode _type.source Assigned _type.container Single _type.contents Implied save_ save_enumeration.mandatory _definition.id '_enumeration.mandatory' _definition.class Attribute _definition.update 2012-05-07 _description.text ; Yes or No flag on whether the enumerate states specified for an item in the current definition (in which item appears) MUST be used on instantiation. ; _name.category_id enumeration _name.object_id mandatory _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Yes 'Use of state is mandatory' No 'Use of state is unnecessary' _enumeration.default Yes save_ save_enumeration.range _definition.id '_enumeration.range' _definition.class Attribute _definition.update 2013-04-17 _description.text ; The inclusive range of values "from:to" allowed for the defined item. ; _name.category_id enumeration _name.object_id range _type.purpose Encode _type.source Assigned _type.container Single _type.contents Range save_ #============================================================================ save_ENUMERATION_DEFAULT _definition.id ENUMERATION_DEFAULT _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Loop of pre-determined default enumeration values indexed to a data item by the item _enumeration.def_index_id. ; _name.category_id ENUMERATION _name.object_id ENUMERATION_DEFAULT _category.key_id '_enumeration_default.index' loop_ _category_key.name '_enumeration_default.index' save_ save_enumeration_default.index _definition.id '_enumeration_default.index' _definition.class Attribute _definition.update 2013-04-17 _description.text ; Index key in the list default values referenced to by the value of _enumeration.def_index_id . ; _name.category_id enumeration_default _name.object_id index _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_enumeration_default.value _definition.id '_enumeration_default.value' _definition.class Attribute _definition.update 2013-04-17 _description.text ; Default enumeration value in the list referenced by the value of _enumeration.def_index_id. The reference index key is given by the value of _enumeration_default.index value. ; _name.category_id enumeration_default _name.object_id value _type.purpose Encode _type.source Assigned _type.container Single _type.contents Implied save_ #============================================================================ save_ENUMERATION_SET _definition.id ENUMERATION_SET _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Attributes of data items which are used to define a set of unique pre-determined values. ; _name.category_id ENUMERATION _name.object_id ENUMERATION_SET _category.key_id '_enumeration_set.state' loop_ _category_key.name '_enumeration_set.state' save_ save_enumeration_set.detail _definition.id '_enumeration_set.detail' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The meaning of the code (identified by _enumeration_set.state) in terms of the value of the quantity it describes. ; _name.category_id enumeration_set _name.object_id detail _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text save_ save_enumeration_set.state _definition.id '_enumeration_set.state' _definition.class Attribute _definition.update 2011-06-27 _description.text ; Permitted value state for the defined item. ; _name.category_id enumeration_set _name.object_id state _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_enumeration_set.table_id _definition.id '_enumeration_set.table_id' _definition.class Attribute _definition.update 2011-08-02 _description.text ; Permitted id codes in the defined TABLE item {":,...}. ; _name.category_id enumeration_set _name.object_id table_id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_enumeration_set.xref_code _definition.id '_enumeration_set.xref_code' _definition.class Attribute _definition.update 2011-06-27 _description.text ; Identity of the equivalent item in the dictionary referenced by the DICTIONARY_XREF attributes. ; _name.category_id enumeration_set _name.object_id xref_code _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code save_ save_enumeration_set.xref_dictionary _definition.id '_enumeration_set.xref_dictionary' _definition.class Attribute _definition.update 2011-06-27 _description.text ; Code identifying the dictionary in the DICTIONARY_XREF list. ; _name.category_id enumeration_set _name.object_id xref_dictionary _type.purpose Audit _type.source Assigned _type.container Single _type.contents Code save_ #============================================================================ save_IMPORT _definition.id IMPORT _definition.scope Category _definition.class Set _definition.update 2011-06-27 _description.text ; Used to import the values of specific attributes from other dictionary definitions within and without the current dictionary. ; _name.category_id ATTRIBUTES _name.object_id IMPORT save_ save_import.file_id _definition.id '_import.file_id' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The file name/URI of the source dictionary ; _name.category_id import _name.object_id file_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Uri save_ save_import.frame_id _definition.id '_import.frame_id' _definition.class Attribute _definition.update 2011-06-27 _description.text ; The framecode of the definition frame to be imported. ; _name.category_id import _name.object_id frame_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Code save_ save_import.get _definition.id '_import.get' _definition.class Attribute _definition.update 2013-03-08 _description.text ; A table of attributes defined individually in the category IMPORT, used to import definitions from other dictionaries. ; _name.category_id import _name.object_id get _type.purpose Import _type.source Assigned _type.container Table _type.contents List(Code) _type.dimension [{}] loop_ _enumeration_set.state _enumeration_set.detail _enumeration_set.table_id 1 'filename/URI of source dictionary' file 2 'save framecode of source definition' save 3 'mode for including save frames' mode 4 'option for duplicate entries' dupl 5 'option for missing duplicate entries' miss loop_ _method.purpose _method.expression Evaluation ; With i as import _import.get = [{"file":i.file_id, "save":i.frame_id, "mode":i.mode, "dupl":i.if_dupl, "miss":i.if_miss}] ; save_ save_import.if_dupl _definition.id '_import.if_dupl' _definition.class Attribute _definition.update 2012-10-16 _description.text ; Code identifying the action taken if the requested definition block already exists within the importing dictionary. ; _name.category_id import _name.object_id if_dupl _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Ignore 'ignore imported definitions if id conflict' Replace 'replace existing with imported definitions' Exit 'issue error exception and exit' _enumeration.default Exit save_ save_import.if_miss _definition.id '_import.if_miss' _definition.class Attribute _definition.update 2012-10-16 _description.text ; Code identifying the action taken if the requested definition block is missing from the source dictionary. ; _name.category_id import _name.object_id if_miss _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Ignore 'ignore import' Exit 'issue error exception and exit' _enumeration.default Exit save_ save_import.mode _definition.id '_import.mode' _definition.class Attribute _definition.update 2011-10-16 _description.text ; Code identifying how a definition save frame is to be imported. "Full" imports the entire definition frame including the leading and trailing save statements. "Contents" imports only the lines within the save frame. ; _name.category_id import _name.object_id mode _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Full 'import requested definition with frame' Contents 'import contents of requested defn frame' _enumeration.default Contents save_ #============================================================================ save_LOOP _definition.id LOOP _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; Attributes for looped lists. ; _name.category_id ATTRIBUTES _name.object_id LOOP save_ save_loop.level _definition.id '_loop.level' _definition.class Attribute _definition.update 2012-05-07 _description.text ; Specifies the level of the loop structure in which a defined item must reside if it used in a looped list. ; _name.category_id loop _name.object_id level _type.purpose Number _type.source Assigned _type.container Single _type.contents Index _enumeration.default 1 _enumeration.range 1: save_ #============================================================================ save_METHOD _definition.id METHOD _definition.scope Category _definition.class Loop _definition.update 2013-09-08 _description.text ; Methods used for evaluating, validating and defining items. ; _name.category_id ATTRIBUTES _name.object_id METHOD _category.key_id '_method.purpose' loop_ _category_key.name '_method.purpose' save_ save_method.expression _definition.id '_method.expression' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The method expression for the defined item. ; _name.category_id method _name.object_id expression _type.purpose Method _type.source Assigned _type.container Single _type.contents Text save_ save_method.purpose _definition.id '_method.purpose' _definition.class Attribute _definition.update 2006-11-16 _description.text ; The purpose and scope of the method expression. ; _name.category_id method _name.object_id purpose _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Evaluation 'method evaluates an item from related item values' Definition 'method generates attribute value(s) in the definition' Validation 'method compares an evaluation with existing item value' _enumeration.default Evaluation save_ #============================================================================ save_NAME _definition.id NAME _definition.scope Category _definition.class Set _definition.update 2011-06-20 _description.text ; Attributes for identifying items and item categories. ; _name.category_id ATTRIBUTES _name.object_id NAME save_ save_name.category_id _definition.id '_name.category_id' _definition.class Attribute _definition.update 2011-07-27 _description.text ; The name of the category in which a category or item resides. ; _name.category_id name _name.object_id category_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Name save_ save_name.linked_item_id _definition.id '_name.linked_item_id' _definition.class Attribute _definition.update 2011-12-08 _description.text ; Dataname of an equivalent item in another category which has a common set of values, or, in the definition of a type Su item is the name of the associated Measurement item to which the standard uncertainty applies. ; _name.category_id name _name.object_id linked_item_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Tag save_ save_name.object_id _definition.id '_name.object_id' _definition.class Attribute _definition.update 2011-07-27 _description.text ; The object name of a category or name unique within the category or family of categories. ; _name.category_id name _name.object_id object_id _type.purpose Identify _type.source Assigned _type.container Single _type.contents Name save_ #============================================================================ save_TYPE _definition.id TYPE _definition.scope Category _definition.class Set _definition.update 2011-06-26 _description.text ; Attributes which specify the 'typing' of data items. ; _name.category_id ATTRIBUTES _name.object_id TYPE save_ save_type.container _definition.id '_type.container' _definition.class Attribute _definition.update 2013-04-07 _description.text ; The CONTAINER type of the defined data item value. ; _name.category_id type _name.object_id container _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Single 'single value' Multiple 'values as List or by boolean ,|&!* or range : ops' List '''ordered set of values bounded by [] and separated by commas. Elements need not be of same contents type.''' Array '''ordered set of numerical values bounded by [] and separated by commas. Operations across arrays are equivalent to operations across elements of the Array.''' Matrix '''ordered set of numerical values for a tensor bounded by [] and separated by commas. Tensor operations such as dot and cross products, are valid cross matrix objects.''' Table 'id:value elements bounded by {}; separated by commas' Ref-table '''a STAR construction with key:value elements bounded by ${..}$ and separated by commas. The id tags below are privileged and optional. source - filename or URI block - data blockname frame - framecode or [framecode,framecode,..] item - dataname or [dataname,dataname,..] key - key value if item is in a list''' _enumeration.default Single save_ save_type.contents _definition.id '_type.contents' _definition.class Attribute _definition.update 2013-04-24 _description.text ; Syntax of the value elements within the container type. This may be a single enumerated code, or, in the case of a list, a comma-delimited sequence of codes, or, if there are alternate types, a boolean-linked (or range) sequence of codes. The typing of elements is determined by the replication of the minimum set of states declared. ; _name.category_id type _name.object_id contents _type.purpose State _type.source Assigned _type.container Multiple _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Text 'case-sens strings or lines of STAR characters' Code 'case-insens contig. string of STAR characters' Name 'case-insens contig. string of alpha-num chars or underscore' Tag 'case-insens contig. STAR string with leading underscore' Filename 'case-sens string indentifying an external file' Uri 'case-sens string as universal resource indicator of a file' Date 'ISO standard date format --
' Version 'version digit string of the form ..' Dimension 'integer limits of an Array/Matrix/List in square brackets' Range 'inclusive range of numerical values min:max' Count 'unsigned integer number' Index 'unsigned non-zero integer number' Integer 'positive or negative integer number' Real 'floating-point real number' Imag 'floating-point imaginary number' Complex 'complex number +j' Binary 'binary number \b' Hexadecimal 'hexadecimal number \x' Octal 'octal number \o' Implied 'implied by the context of the attribute' _enumeration.default Text loop_ _description_example.case _description_example.detail "Integer" 'content is a single or multiple integer(s)' "Real,Integer" 'List elements of a real number and an integer' "List(Real,Code)" 'List of Lists of a real number and a code' "Text|Real" 'content is either text OR a real number' save_ save_type.dimension _definition.id '_type.dimension' _definition.class Attribute _definition.update 2013-04-17 _description.text ; The dimensions of a list or matrix of elements as a text string within bounding square brackets. ; _name.category_id type _name.object_id dimension _type.purpose Encode _type.source Assigned _type.container Single _type.contents Dimension loop_ _description_example.case _description_example.detail "[3,3]" '3x3 matrix of elements' "[6]" 'list of 6 elements' "[]" 'unknown number of list elements' save_ save_type.purpose _definition.id '_type.purpose' _definition.class Attribute _definition.update 2013-03-06 _description.text ; The primary purpose or function the defined data item serves in a dictionary or a specific data instance. ; _name.category_id type _name.object_id purpose _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Import ; >>> Applied ONLY in the DDLm Reference Dictionary <<< Used to type the SPECIAL attribute "_import.get" that is present in dictionaries to instigate the importation of external dictionary definitions. ; Method ; >>> Applied ONLY in the DDLm Reference Dictionary <<< Used to type the attribute "_method.expression" that is present in dictionary definitions to provide the text method expressing the defined item in terms of other defined items. ; Audit ; >>> Applied ONLY in the DDLm Reference Dictionary <<< Used to type attributes employed to record the audit definition information (creation date, update version and cross reference codes) of items, categories and files. ; Identify ; >>> Applied ONLY in the DDLm Reference Dictionary <<< Used to type attributes that identify an item tag (or part thereof), save frame or the URI of an external file. ; Extend ; *** Used to EXTEND the DDLm Reference Dictionary *** Used in a definition, residing in the "extensions" save frame of a domain dictionary, to specify a new enumeration state using an Evaluation method. ; Describe ; Used to type items with values that are descriptive text intended for human interpretation. ; Encode ; Used to type items with values that are text or codes that are formatted to be machine parsible. ; State ; Used to type items with values that are restricted to codes present in their "enumeration_set.state" lists. ; Key ; Used to type an item with a value that is unique within the looped list of these items, and may be used as a reference "key" to identify a specific packet of items within the category. ; Link ; Used to type an item with a value that is unique within a looped list of items belonging to another category. The definition of this item must contain the attribute "_name.linked_item_id" specifying the data name of the key item for this list. The defined item represents a a foreign key linking packets in this category list to packets in another category. ; Composite ; Used to type items with value strings composed of separate parts. These will usually need to be separated and parsed for complete interpretation and application. ; Number ; Used to type items that are numerical and exact (i.e. no standard uncertainty value). ; Measurand ; Used to type an item with a numerically estimated value that has been recorded by measurement or derivation. This value must be accompanied by its standard uncertainty (SU) value, expressed either as: 1) appended integers, in parentheses (), at the precision of the trailing digits, or 2) a separately defined item with the same name as the measurand item but with an additional suffix '_su'. ; SU ; Used to type an item with a numerical value that is the standard uncertainty of an item with the identical name except for the suffix '_su'. The definition of an SU item must include the attribute "_name.linked_item_id" which explicitly identifies the associated measurand item. ; _enumeration.default Describe save_ save_type.source _definition.id '_type.source' _definition.class Attribute _definition.update 2013-04-16 _description.text ; The origin or source of the defined data item, indicating by what recording process it has been added to the domain instance. ; _name.category_id type _name.object_id source _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail Recorded ; A value (numerical or otherwise) recorded by observation or measurement during the experimental collection of data. This item is PRIMITIVE. ; Assigned ; A value (numerical or otherwise) assigned as part of the data collection, analysis or modelling required for a specific domain instance. These assignments often represent a decision made that determines the course of the experiment (and therefore may be deemed PRIMITIVE) or a particular choice in the way the data was analysed (and therefore may be considered NOT PRIMITIVE). ; Related ; A value or tag used in the construction of looped lists of data. Typically identifying an item whose unique value is the reference key for a loop category and/or an item which as values in common with those of another loop category and is considered a Link between these lists. ; Derived ; A quantity derived from other data items within the domain instance. This item is NOT PRIMITIVE. ; _enumeration.default Selected save_ #============================================================================ save_UNITS _definition.id UNITS _definition.scope Category _definition.class Set _definition.update 2013-03-06 _description.text ; The attributes for specifying units of measure. ; _name.category_id ATTRIBUTES _name.object_id UNITS save_ save_units.code _definition.id '_units.code' _definition.class Attribute _definition.update 2012-01-25 _description.text ; A code which identifies the units of measurement. ; _name.category_id units _name.object_id code _type.purpose State _type.source Assigned _type.container Single _type.contents Code _enumeration.default Arbitrary _import.get [{'save':units_code 'file':templ_enum.cif}] save_ #============================================================================= # The attribute validation criteria for application to a domain dictionary #============================================================================ loop_ _dictionary_valid.application _dictionary_valid.attributes [Dictionary Mandatory] ['_dictionary.title' '_dictionary.class' '_dictionary.version' '_dictionary.date' '_dictionary.uri' '_dictionary.ddl_conformance' '_dictionary.namespace'] [Dictionary Recommended] ['_description.text' '_dictionary_audit.version' '_dictionary_audit.date' '_dictionary_audit.revision'] [Dictionary Prohibited] [ALIAS CATEGORY DEFINITION ENUMERATION LOOP METHOD NAME TYPE UNITS] [Category Mandatory] ['_definition.id' '_definition.scope' '_definition.class' '_name.category_id' '_name.object_id'] [Category Recommended] ['_category.key_id' '_category_key.name' '_description.text'] [Category Prohibited] [ALIAS DICTIONARY ENUMERATION IMPORT LOOP TYPE UNITS] [Item Mandatory] ['_definition.id' '_definition.update' '_name.object_id' '_name.category_id' '_type.container' '_type.contents'] [Item Recommended] ['_definition.scope' '_definition.class' '_type.source' '_type.purpose' '_description.text' '_description.common'] [Item Prohibited] [CATEGORY DICTIONARY] #============================================================================= # The dictionary's audit trail and creation history. #============================================================================ loop_ _dictionary_audit.version _dictionary_audit.date _dictionary_audit.revision 3.3.00 2004-11-09 ; Change definition.import_id to definition_import.id in many defs. Insert category DEFINITION_IMPORT and the items .id, .conflict, .protocol and .source. ; 3.3.01 2004-11-10 ; Make further changes to the DEFINITION_IMPORT definitions and introduce the DEFINITION_TEMPLATE category. ; 3.3.02 2004-11-11 ; Introduce an IMPORT category containing IMPORT_DICTIONARY, IMPORT_DEFINITION, IMPORT_CATEGORY, IMPORT_ATTRIBUTE. Change DEFINITION_TEMPLATE to IMPORT_TEMPLATE. ; 3.3.03 2004-11-12 ; Major changes to all the new attributes. Introduce categories DEFINITION_CONTEXT. ; 3.3.04 2004-11-13 ; Cleaned up the IMPORT changes and cases of enumerates. ; 3.3.05 2004-11-16 ; Further changes to IMPORT definitions. ; 3.3.06 2004-11-18 ; Some minor correction of typos ; 3.3.07 2005-11-22 ; Changed _dictionary.name to _dictionary.filename Changed _dictionary_xref.name to _dictionary_xref.filename Added _dictionary.title to describe the common name of the dictionary ; 3.3.08 2005-12-12 ; Changed ddl to ddl_attr Added Template and Function to _dictionary.class ; 3.3.09 2006-02-02 ; Add the definition of _dictionary_xref.source. ; 3.3.10 2006-02-07 ; Add import attribute definitions ; 3.4.01 2006-02-12 ; Remove save frames from dictionary attributes. Change the attribute _dictionary.parent_name to _dictionary.parent_id ; 3.4.02 2006-02-16 ; In the import_*.conflict definitions change the enumeration state Unique to Ignore, and change the default state to Error. In the import_*.missing definitions change default enumeration state to Error. ; 3.5.01 2006-03-07 ; Structural changes to the file to conform with the import model 3. Move the template file for *.relational_id to com_att.dic Change all references to *.relational_id into the tuple format. Move the _codes_ddl.units_code to enum_set.dic and insert the import_enum_set.id tuples. ; 3.5.02 2006-03-22 ; Rename _enumeration.default_index_id to _enumeration.def_index_id. Correct the attributes _enumeration_default.index and *.value. ; 3.5.03 2006-05-09 ; Reword many of the import attributes. Correct the tuple description for import_dictionary. Insert all of the definitions for import_defaults attributes. Update _dictionary.class definition - change "Template" to "Import". Remove _enumeration.scope "open" from _definition_context.domain. ; 3.6.01 2006-06-16 ; Major revamp of TYPE attributes... changed: _type.value to _type.contents and expand enumeration list. _type.purpose has new role and different enumeration states. _name.object_id changed to _name.object_id. _enumeration_set.code becomes _enumeration_set.state. Changed the _type.value (now .contents) states to match expanded list. Added _dictionary.ddl_conformance attribute. Changed _category.join_set_id to _category.join_cat_id. Remove _enumeration.scope definition. ; 3.6.02 2006-06-17 ; Change the states of _type.purpose. ; 3.6.03 2006-06-18 ; Correct _type.contents value in import_dictionary.id. ; 3.6.04 2006-06-20 ; Change state 'Point' to 'Link' in _type.contents definition. Add Formula to _type.contents ; 3.6.05 2006-06-27 ; Change all IMPORT attributes and apply. Add _dictionary.namespace attribute and apply. Add states to _definition.class and apply. Add _enumeration_set.scope. Add .context to ENUMERATE_SET, ENUMERATE_DEFAULT, DESCRIPTION_EXAMPLE ; 3.6.06 2006-07-18 ; Change the descriptions of the _type.container states. The _enumeration_set.scope removed (enumeration.mandatory used). In _type_array.dimension change _type.contents to List. ; 3.6.07 2006-08-30 ; Change 'att' to 'sta' in the imports of _type.contents and _units.code. Replace states 'vector' and 'matrix' in _type.container with 'array'. In _type.purpose change 'model' to 'assigned'; 'observe' to 'observed'; and 'measure' to 'measured'. ; 3.6.08 2006-08-31 ; Remove the category TYPE_ARRAY and insert _type.dimension Replace _description.compact with _description.common Replace _description.abbreviated with _description.key_words ; 3.6.09 2006-10-31 ; Remove all attributes and categories referring to 'context'. ; 3.6.10 2006-11-09 ; Replace _method.id with method.purpose. Redefine the DICTIONARY_VALID values. ; 3.7.01 2006-11-16 ; Apply _definition.scope changes. Add _category.parent_join. Add _dictionary.xref_code. Add _enumeration_set.xref_dictionary. Remove all relational keys. ; 3.7.02 2006-12-05 ; Rewording of description.text in DDL_ATTR and definition.namespace Rewording of category_mandatory.item_id Reworded descriptions of definition.class descriptions. Removed dictionary.filename. Corrected examples in type.dimension. Remove dictionary.parent_id and dictionary.parent_uri. ; 3.7.03 2006-12-21 ; Default for _category.parent_join is now "No" ; 3.7.04 2007-02-06 ; Change _category_key.item_id to _category_key.generic Add _category_key.primitive ; 3.7.05 2007-02-08 ; Change the _type.purpose of _category_key.generic and .primitive to Identify ; 3.7.06 2007-03-18 ; Change the description for _name.linked_item_id ; 3.7.07 2007-10-11 ; Correct the _type.dimension assignments to [n[m]]. Remove _type_array.dimension from _type.dimension definition. ; 3.7.08 2008-01-17 ; Change 'Definition' to 'Evaluation' in import_list.id. Changed import.scope entries to leading uc character. ; 3.7.09 2008-02-12 ; Change 'Itm' to 'Def' in import.scope. ; 3.7.10 2008-03-28 ; Update the definition of _type.dimension. ; 3.7.11 2008-05-18 ; Changed 2 type.contents values from "Implied" to "Inherited" Change import_list.id to be ((.....)) ; 3.7.12 2008-08-05 ; Correct _type.dimension definition. ; 3.7.13 2011-01-27 ; Change definition scope of Head category to "Dictionary" Remove all tabs and replace with blank string ; 3.7.14 2011-03-25 ; In the attribute import_list.id Change _type.contents Tuple(Code,Tag,Uri,Code,Code) To _type.contents Tuple(Code,Ctag,Uri,Code,Code) In the attribute import.block Change _type.contents Tag To _type.contents Ctag And change the case examples ; 3.8.01 2011-06-07 ; Remove the Tuple and Array enumerations from _type.container Change category class enumeration from List to Loop; and change all invocations of _category.class in the definitions Introduce nested save frames for expressing nested categories. ; 3.8.02 2011-06-21 ; Reconfigure _dictionary_valid attribures into lists, and reset the attribute application criteria at the rear of the DDL dictionary. ; 3.8.03 2011-06-22 ; Change IMPORT_LIST to IMPORT_TABLE. Change the IMPORT arguments to match this. Change the import_list.id invocations to import_table equivalents. Add _enumeration_set.table_tag. ; 3.8.04 2011-06-23 ; Remove IMPORT_TABLE. Change the IMPORT to a set category. Insert a import.get attribute to replace import_table.id Rename the DDL_ATTR category as ATTRIBUTES ; 3.8.05 2011-06-27 ; Change the _name.category_id value to reflect the parent category. ; 3.8.06 2011-06-29 ; Change Reference in _type.purpose to Ref-key ; 3.8.07 2011-06-30 ; Change Reference in _definition.class to Ref-loop. Remove import from type.contents and insert enumeration_set list. Insert name.category_id into every category definition. ; 3.8.08 2011-07-28 ; Add name.category_id and name.object_id to category definitions. Remove category.parent_id from category definitions. Remove definitions for category.parent_id and the CATEGORY_KEY and CATEGORY_MANDATORY definitions. Define category.key_id ; 3.8.08 2011-08-15 ; Add the state "Extend" to the type.purpose" attribute. ; 3.9.01 2011-12-08 ; Add types "Array" and "Matrix" to type.container attribute definition. Add type "Su" to the type.purpose attribute definition. ; 3.9.02 2012-01-25 ; For import.get change the key "fram" to "save". ; 3.10.01 2012-05-07 ; Revamp the type.purpose states. Remove state "Limit" Add the new attribute type.source Change dictionary.class "Attribute" to "Reference" Removed attribute enumeration_set.construct ; 3.10.02 2012-10-16 ; Correct enum states for type.contents and type.container ; 3.10.03 2012-11-20 ; Remove "Implied" as an enumeration state for type.contents ; 3.10.04 2013-02-12 ; Added missing loop statement to methods of dictionary_valid.application. Corrected the definition of the enumeration state 'Code' in type.contents. ; 3.10.05 2013-02-22 ; Add state value to enum_set loop of import.get defn as the key ; 3.10.06 2013-02-25 ; Remove the quotes from Multiple string in type.container definition Add 'Functions' to the enumeration states of definition.class ; 3.10.07 2013-03-03 ; Added type.contents enum state "Implied" for category key definitions ; 3.10.08 2013-03-06 ; Added various attributes to conform with ALIGN requirements ; 3.11.01 2013-04-11 ; Added type.source to all definitions Change type.contents state "Table" to "Pairs" ; 3.11.02 2013-04-16 ; Removed 'Measured' as a state for type.source ; 3.11.03 2013-04-24 ; Changed type.source 'Quantity' to 'Number' or 'Encode' State 'Float' in type.contents removed. ; 3.11.04 2013-09-08 ; Attribute _alias.deprecation_date added. Attribute _category.key_list added. The attribute _category.key_list added to all Loop category defs. ; 3.11.05 2014-09-18 ; Looped category _category_key replaces _category.key_list Added _category_key.name and changed all occurrences of _category.key_list to _category_key.name Changed _type.source and _type.purpose to Recommended (JRH) ; 3.11.06 2015-01-27 ; Replaced stub category names with full category names in _name.category_id and _name.object_id. Corrected all _category.key_name to _category_key.name (JRH) ; 3.11.07 2015-01-27 ; Converted to CIF2 format using automatic tool and post-editing for presentation (JRH). ; 3.11.08 2015-01-28 ; Created _dictionary_valid.scope and corrected dREL method for _dictionary_valid.application. ; _dictionary.title DDL_DIC _dictionary.class Reference _dictionary.version 3.11.08 _dictionary.date 2015-01-28 _dictionary.uri www.iucr.org/cif/dic/ddl.dic _dictionary.ddl_conformance 3.11.08 _dictionary.namespace DdlDic _description.text ; This dictionary contains the definitions of attributes that make up the DDLm dictionary definition language. It provides the meta meta data for all CIF dictionaries. ; pycifrw-4.4.6/tests/dic_debug000066400000000000000000017537421452033532300162250ustar00rootroot00000000000000 _diffrn_orient_refln_angle_omega _category 'diffrn_orient_refln' _definition ; Diffractometer angles in degrees of a reflection used to define the orientation matrix. See _diffrn_orient_matrix_UB_ and _diffrn_orient_refln_index_h, *_k and *_l. ; _list yes _list_reference '_diffrn_orient_refln_index_' _name '_diffrn_orient_refln_angle_omega' _type numb _type_conditions none _units deg _units_detail degrees _computing_cell_refinement _category computing _definition ; Software used in the processing of this data. Give the program or package name and a brief reference. ; _list no _name '_computing_cell_refinement' _type char _type_conditions none loop_ _example 'CAD-4 (Enraf-Nonius, 1989)' 'DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)' 'FRODO (Jones, 1986), ORTEP (Johnson, 1965)' 'CRYSTALS (Watkin, 1988)' 'SHELX85 (Sheldrick, 1985)' _refine_ls_extinction_expression _category refine _definition ; A description or reference of the extinction correction equation used to apply the data item _refine_ls_extinction_coef. This information must be sufficient to reproduce the extinction correction factors applied to the structure factors. ; _example ; Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard. ; _list no _name '_refine_ls_extinction_expression' _type char _type_conditions none _audit_contact_author_[] _category 'category_overview' _category.id 'audit_contact_author' _definition ; Data items in the AUDIT_CONTACT_AUTHOR category record details about the name and address of the author to be contacted concerning the contents of this data block. ; _list no _name '_audit_contact_author_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _audit_contact_author_name _audit_contact_author_address _audit_contact_author_email _audit_contact_author_fax _audit_contact_author_phone 'Fitzgerald, Paula M. D.' ; Department of Biophysical Chemistry Merck Research Laboratories PO Box 2000, Ry80M203 Rahway New Jersey 07065 USA ; 'paula_fitzgerald@merck.com' '1(908)5945510' '1(908)5945510' ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _refine_ls_class_R_factor_gt _category 'refine_ls_class' _definition ; For each reflection class, the residual factors for all reflections, and for significantly intense reflections (see _reflns_threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class_d_res_high and _refine_ls_class_d_res_low. This is the conventional R factor. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. See also _refine_ls_class_wR_factor_all definitions. ; _enumeration_range 0.0: _list yes _list_reference '_refine_ls_class_code' _name '_refine_ls_class_R_factor_gt' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _database_code_PDB _category database _definition ; The codes are assigned by databases: Chemical Abstracts; Cambridge Structural (organic and metal-organic compounds); Inorganic Crystal Structure; Metals Data File (metal structures); NBS (NIST) Crystal Data Database (lattice parameters); Protein Data Bank; and the Powder Diffraction File (JCPDS/ICDD). ; _list no _name '_database_code_PDB' _type char _type_conditions none _valence_ref_reference _category 'valence_ref' _definition ; Literature reference from which the valence parameters identified by _valence_param_id were taken. ; _list yes _list_reference '_valence_ref_id' _name '_valence_ref_reference' _type char _type_conditions none _diffrn_reflns_transf_matrix_31 _category 'diffrn_reflns' _definition ; Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln_index_h, *_k, *_l into the _refln_index_h, *_k, *_l indices. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33| ; _list no _name '_diffrn_reflns_transf_matrix_31' _type numb _type_conditions none _journal_page_first _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_page_first' _type char _type_conditions none _diffrn_reflns_transf_matrix_33 _category 'diffrn_reflns' _definition ; Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln_index_h, *_k, *_l into the _refln_index_h, *_k, *_l indices. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33| ; _list no _name '_diffrn_reflns_transf_matrix_33' _type numb _type_conditions none _diffrn_reflns_transf_matrix_32 _category 'diffrn_reflns' _definition ; Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln_index_h, *_k, *_l into the _refln_index_h, *_k, *_l indices. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33| ; _list no _name '_diffrn_reflns_transf_matrix_32' _type numb _type_conditions none _diffrn_reflns_class_d_res_high _category 'diffrn_reflns_class' _definition ; The highest resolution in angstroms for the interplanar spacing in the reflections of each measured reflection class. This is the smallest d value for this reflection class. ; _enumeration_range 0.0: _list yes _list_reference '_diffrn_reflns_class_code' _name '_diffrn_reflns_class_d_res_high' _type numb _type_conditions none _units A _units_detail Angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _journal_date_proofs_in _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_date_proofs_in' _type char _type_conditions none _atom_site_occupancy _category 'atom_site' _definition ; The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. The value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u. The _enumeration_range of 0.0:1.0 is thus correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). ; _enumeration_default 1.0 _enumeration_range 0.0:1.0 _list yes _list_reference '_atom_site_label' _name '_atom_site_occupancy' _type numb _type_conditions esd loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _diffrn_radiation_probe _category 'diffrn_radiation' _definition ; The nature of the radiation used (i.e. name of subatomic particle or region of the electromagnetic spectrum). It is strongly encouraged that this field be specified so that the probe radiation can be simply determined. ; _list no _name '_diffrn_radiation_probe' _type char _type_conditions none loop_ _enumeration x-ray neutron electron gamma _computing_structure_solution _category computing _definition ; Software used in the processing of this data. Give the program or package name and a brief reference. ; _list no _name '_computing_structure_solution' _type char _type_conditions none loop_ _example 'CAD-4 (Enraf-Nonius, 1989)' 'DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)' 'FRODO (Jones, 1986), ORTEP (Johnson, 1965)' 'CRYSTALS (Watkin, 1988)' 'SHELX85 (Sheldrick, 1985)' _atom_site_aniso_ratio _category 'atom_site' _definition ; Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids. ; _enumeration_range 1.0: _list yes _list_reference '_atom_site_aniso_label' _name '_atom_site_aniso_ratio' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _diffrn_refln_scan_time_backgd _category 'diffrn_refln' _definition 'The time spent measuring each background in seconds.' _enumeration_range 0.0: _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_scan_time_backgd' _type numb _type_conditions none _units sec _units_detail seconds loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _cell_reciprocal_angle_beta _category cell _definition ; The angles in degrees defining the reciprocal cell. These are related to those in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M.J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; _enumeration_default 90.0 _enumeration_range 0.0:180.0 _list no _name '_cell_reciprocal_angle_beta' _type numb _type_conditions esd _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _exptl_absorpt_correction_T_min _category exptl _definition ; The maximum and minimum transmission factors for the crystal and radiation. These factors are also referred to as the absorption correction A or 1/A*. ; _enumeration_range 0.0:1.0 _list no _name '_exptl_absorpt_correction_T_min' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _journal_suppl_publ_number _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_suppl_publ_number' _type char _type_conditions none _atom_site_constraints _category 'atom_site' _definition ; A description of the constraints applied to parameters at this site during refinement. See also _atom_site_refinement_flags and _refine_ls_number_constraints. ; _enumeration_default . _example pop=1.0-pop(Zn3) _list yes _list_reference '_atom_site_label' _name '_atom_site_constraints' _type char _type_conditions none _diffrn_orient_refln_angle_psi _category 'diffrn_orient_refln' _definition ; Diffractometer angles in degrees of a reflection used to define the orientation matrix. See _diffrn_orient_matrix_UB_ and _diffrn_orient_refln_index_h, *_k and *_l. ; _list yes _list_reference '_diffrn_orient_refln_index_' _name '_diffrn_orient_refln_angle_psi' _type numb _type_conditions none _units deg _units_detail degrees _diffrn_reflns_class_code _category 'diffrn_reflns_class' _definition 'The code identifying a certain reflection class.' _list yes _list_link_child '_diffrn_refln_class_code' _list_mandatory yes _name '_diffrn_reflns_class_code' _type char _type_conditions none loop_ _example 1 m1 s2 _cell_reciprocal_angle_gamma _category cell _definition ; The angles in degrees defining the reciprocal cell. These are related to those in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M.J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; _enumeration_default 90.0 _enumeration_range 0.0:180.0 _list no _name '_cell_reciprocal_angle_gamma' _type numb _type_conditions esd _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _citation_editor_ordinal _category 'citation_editor' _definition ; This data name defines the order of the editor's name in the list of editors of a citation. ; _list yes _name '_citation_editor_ordinal' _type char _type_conditions none _valence_param_B _category 'valence_param' _definition ; The bond valence parameter B used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R. ; _list yes _list_reference '_valence_param_id' _name '_valence_param_B' _type numb _type_conditions none _units A _units_detail Angstrom _publ_[] _category 'category_overview' _category.id publ _definition ; Data items in the PUBL category are used when submitting a manuscript for publication. They refer either to the paper as a whole, or to specific named elements within a paper (such as the title and abstract, or the Comment and Experimental sections of Acta Crystallographica Section C). The data items in the PUBL_BODY category should be used for the textual content of other submissions. Typically, each journal will supply a list of the specific items it requires in its Notes for Authors. ; _list no _name '_publ_[]' _type null _type_conditions none loop_ _example _example_detail ; _publ_section_title ; trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one ; _publ_section_abstract ; The oxazolidinone ring is a shallow envelope conformation with the tert-butyl and iso-butyl groups occupying trans-positions with respect to the ring. The angles at the N atom sum to 356.2\%, indicating a very small degree of pyramidalization at this atom. This is consistent with electron delocalization between the N atom and the carbonyl centre [N-C=O = 1.374(3)\%A]. ; ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _publ_section_title ; Hemiasterlin Methyl Ester ; _publ_section_title_footnote ; IUPAC name: methyl 2,5-dimethyl-4-{2-[3-methyl- 2-methylamino-3-(N-methylbenzo[b]pyrrol- 3-yl)butanamido]-3,3-dimethyl-N-methyl- butanamido}-2-hexenoate. ; ; ; Example 2 - based on C~31~H~48~N~4~O~4~, reported by Coleman, Patrick, Andersen & Rettig [(1996). Acta Cryst. C52, 1525-1527. ; _atom_type_scat_Cromer_Mann_b4 _category 'atom_type' _definition ; The Cromer-Mann scattering-factor coefficients used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5 ; _list yes _list_reference '_atom_type_symbol' _name '_atom_type_scat_Cromer_Mann_b4' _type numb _type_conditions none _symmetry_space_group_name_Hall _category symmetry _definition ; Space-group symbol as described by Hall. This symbol gives the space-group setting explicitly. Leave spaces between the separate components of the symbol. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525. ; _list no _name '_symmetry_space_group_name_Hall' _related_function replace _related_item '_space_group_name_Hall' _type char _type_conditions none loop_ _example '-P 2ac 2n' '-R 3 2"' 'P 61 2 2 (0 0 -1)' _diffrn_radiation_wavelength_wt _category 'diffrn_radiation_wavelength' _definition ; The relative weight of a wavelength identified by the code _diffrn_radiation_wavelength_id in the list of wavelengths. ; _enumeration_default 1.0 _enumeration_range 0.0:1.0 _list yes _list_reference '_diffrn_radiation_wavelength_id' _name '_diffrn_radiation_wavelength_wt' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _audit_update_record _category audit _definition ; A record of any changes to the data block. The update format is a date (yyyy-mm-dd) followed by a description of the changes. The latest update entry is added to the bottom of this record. ; _example '1990-07-15 Updated by the Co-editor' _list no _name '_audit_update_record' _type char _type_conditions none _atom_type_scat_Cromer_Mann_b2 _category 'atom_type' _definition ; The Cromer-Mann scattering-factor coefficients used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5 ; _list yes _list_reference '_atom_type_symbol' _name '_atom_type_scat_Cromer_Mann_b2' _type numb _type_conditions none _reflns_shell_[] _category 'category_overview' _category.id 'reflns_shell' _definition ; Data items in the REFLNS_SHELL category record details about the reflections used to determine the ATOM_SITE data items, as broken down by shells of resolution. ; _list no _name '_reflns_shell_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _reflns_shell_d_res_high _reflns_shell_d_res_low _reflns_shell_meanI_over_uI_gt _reflns_shell_number_measured_gt _reflns_shell_number_unique_gt _reflns_shell_percent_possible_gt _reflns_shell_Rmerge_F_gt 31.38 3.82 69.8 9024 2540 96.8 1.98 3.82 3.03 26.1 7413 2364 95.1 3.85 3.03 2.65 10.5 5640 2123 86.2 6.37 2.65 2.41 6.4 4322 1882 76.8 8.01 2.41 2.23 4.3 3247 1714 70.4 9.86 2.23 2.10 3.1 1140 812 33.3 13.99 ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _geom_hbond_angle_DHA _category 'geom_hbond' _definition ; Angle in degrees defined by the three sites _geom_hbond_atom_site_label_D, *_H and *_A. Site at *_D (the hydrogen atom participating in the interaction) is at the apex of the angle. ; _list yes _list_reference '_geom_hbond_atom_site_label_' _name '_geom_hbond_angle_DHA' _type numb _type_conditions esd _units deg _units_detail degrees _refln_F_meas _category refln _definition ; The calculated, measured and standard uncertainty (derived from measurement) of the structure factors (in electrons for X-ray diffraction). ; _list yes _list_reference '_refln_index_' _name '_refln_F_meas' _type numb _type_conditions none _journal_paper_category _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_paper_category' _type char _type_conditions none _citation_abstract_id_CAS _category citation _definition ; The Chemical Abstracts Service (CAS) abstract identifier; relevant for journal articles. ; _list yes _list_reference '_citation_id' _name '_citation_abstract_id_CAS' _type char _type_conditions none _cell_special_details _category cell _definition ; A description of special aspects of the cell choice, noting possible alternative settings. ; _list no _name '_cell_special_details' _type char _type_conditions none loop_ _example pseudo-orthorhombic 'standard setting from 45 deg rotation around c' _geom_hbond_[] _category 'category_overview' _category.id 'geom_hbond' _definition ; Data items in the GEOM_HBOND category record details about hydrogen bonds, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. ; _list no _name '_geom_hbond_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N6 HN6 OW 0.888(8) 1.921(12) 2.801(8) 169.6(8) yes OW HO2 O7 0.917(6) 1.923(12) 2.793(8) 153.5(8) yes OW HO1 N10 0.894(8) 1.886(11) 2.842(8) 179.7(9) yes ; ; Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer, Puddle & Lisgarten [(1993). Acta Cryst. C49, 1777-1779]. ; loop_ _category_mandatory.name '_geom_hbond_atom_site_label_H' '_geom_hbond_atom_site_label_A' '_geom_hbond_atom_site_label_D' _atom_sites_Cartn_tran_matrix_23 _category 'atom_sites' _definition ; Matrix elements used to transform fractional coordinates in the ATOM_SITES category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_Cartn_tran_vector_. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| ( y ) fractional + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_Cartn_tran_matrix_23' _type numb _type_conditions none _atom_type_scat_source _category 'atom_type' _definition ; Reference to source of scattering factors or scattering lengths used for this atom type. ; _example 'International Tables Vol. IV Table 2.4.6B' _list yes _list_reference '_atom_type_symbol' _name '_atom_type_scat_source' _type char _type_conditions none _refln_wavelength_id _category refln _definition ; Code identifying the wavelength in the _diffrn_radiation_ list. See _diffrn_radiation_wavelength_id. ; _list yes _list_link_parent '_diffrn_radiation_wavelength_id' _list_reference '_refln_index_' _name '_refln_wavelength_id' _type char _type_conditions none _diffrn_orient_matrix_[] _category 'category_overview' _category.id 'diffrn_orient_matrix' _definition ; Data items in the DIFFRN_ORIENT_MATRIX category record details about the orientation matrix used in data measurement. ; _list no _name '_diffrn_orient_matrix_[]' _type null _type_conditions none loop_ _example _example_detail ; _diffrn_orient_matrix_UB_11 -0.04170 _diffrn_orient_matrix_UB_12 -0.01429 _diffrn_orient_matrix_UB_13 -0.02226 _diffrn_orient_matrix_UB_21 -0.00380 _diffrn_orient_matrix_UB_22 -0.05578 _diffrn_orient_matrix_UB_23 -0.05048 _diffrn_orient_matrix_UB_31 0.00587 _diffrn_orient_matrix_UB_32 -0.13766 _diffrn_orient_matrix_UB_33 0.02277 _diffrn_orient_matrix_type 'TEXSAN convention (MSC, 1989)' ; ; Example 1 - data set n-alkylation_C-4 of Hussain, Fleming, Norman & Chang [(1996). Acta Cryst. C52, 1010-1012]. ; _citation_journal_abbrev _category citation _definition ; Abbreviated name of the journal cited as given in the Chemical Abstracts Service Source Index. ; _example 'J. Mol. Biol.' _list yes _list_reference '_citation_id' _name '_citation_journal_abbrev' _type char _type_conditions none _chemical_conn_atom_number _category 'chemical_conn_atom' _definition 'The chemical sequence number to be associated with this atom.' _enumeration_range 1: _list yes _list_reference '_chemical_conn_atom_type_symbol' _name '_chemical_conn_atom_number' _type numb _type_conditions none loop_ _list_link_child '_atom_site_chemical_conn_number' '_chemical_conn_bond_atom_1' '_chemical_conn_bond_atom_2' loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _refln_sint/lambda _category refln _definition ; The (sin theta)/lambda value in reciprocal angstroms for this reflection. ; _enumeration_range 0.0: _list yes _list_reference '_refln_index_' _name '_refln_sint/lambda' _type numb _type_conditions none _units A^-1^ _units_detail 'reciprocal angstroms' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _chemical_conn_atom_NH _category 'chemical_conn_atom' _definition ; The total number of hydrogen atoms attached to this atom, regardless of whether they are included in the refinement or the _atom_site_ list. This number will be the same as _atom_site_attached_hydrogens only if none of the hydrogen atoms appear in the _atom_site_ list. ; _enumeration_range 0: _list yes _list_reference '_chemical_conn_atom_type_symbol' _name '_chemical_conn_atom_NH' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _refln_symmetry_epsilon _category refln _definition ; The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations. ; _enumeration_range 1:48 _list yes _list_reference '_refln_index_' _name '_refln_symmetry_epsilon' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 48.0 48.0 48.0 1.0 1.0 1.0 _exptl_crystal_face_index_l _category 'exptl_crystal_face' _definition ; Miller indices of the crystal face associated with the value _exptl_crystal_face_perp_dist. ; _list yes _list_mandatory yes _name '_exptl_crystal_face_index_l' _type numb _type_conditions none _exptl_crystal_face_index_k _category 'exptl_crystal_face' _definition ; Miller indices of the crystal face associated with the value _exptl_crystal_face_perp_dist. ; _list yes _list_mandatory yes _name '_exptl_crystal_face_index_k' _type numb _type_conditions none _publ_requested_journal _category publ _definition ; The name of the journal to which the manuscript is being submitted. ; _list no _name '_publ_requested_journal' _type char _type_conditions none _cell_length_a _category cell _definition ; Unit-cell lengths in angstroms corresponding to the structure reported. The values of _refln_index_h, *_k, *_l must correspond to the cell defined by these values and _cell_angle_ values. The values of _diffrn_refln_index_h, *_k, *_l may not correspond to these values if a cell transformation took place following the measurement of diffraction intensities. See also _diffrn_reflns_transf_matrix_. ; _enumeration_range 0.0: _list no _name '_cell_length_a' _type numb _type_conditions esd _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _atom_site_U_equiv_geom_mean _category 'atom_site' _definition ; Equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U(equiv) = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalised U^ij^ ; _enumeration_range 0.0: _list yes _list_reference '_atom_site_label' _name '_atom_site_U_equiv_geom_mean' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' loop_ _related_function _related_item alternate '_atom_site_U_iso_or_equiv' conversion '_atom_site_B_equiv_geom_mean' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _database_[] _category 'category_overview' _category.id database _definition ; Data items in the DATABASE category record details about the database identifiers of the data block. These data items are assigned by database managers and should only appear in a CIF if they originate from that source. ; _list no _name '_database_[]' _type null _type_conditions none loop_ _example _example_detail "_database_code_CSD 'VOBYUG'" ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; _publ_body_label _category 'publ_body' _definition ; Code identifying the section of text. The combination of this with _publ_body_element must be unique. ; _list yes _list_mandatory yes _list_uniqueness '_publ_body_element' _name '_publ_body_label' _type char _type_conditions none loop_ _example 1 1.1 2.1.3 _diffrn_refln_standard_code _category 'diffrn_refln' _definition ; A code identifying that this reflection was measured as a standard intensity. The value must be '.' or match one of the _diffrn_standard_refln_code values. ; _list yes _list_link_parent '_diffrn_standard_refln_code' _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_standard_code' _type char _type_conditions none loop_ _example 1 2 3 s1 s2 s3 A B C _exptl_crystal_description _category 'exptl_crystal' _definition ; A description of the quality and habit of the crystal. The crystal dimensions should not normally be reported here; use instead _exptl_crystal_size_ for the gross dimensions of the crystal, and _exptl_crystal_face_ to describe the relationship between individual faces. ; _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_description' _type char _type_conditions none _diffrn_attenuator_[] _category 'category_overview' _category.id 'diffrn_attenuator' _definition ; Data items in the DIFFRN_ATTENUATOR category record details about the diffraction attenuator scales employed. ; _list no _name '_diffrn_attenuator_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 16.976 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; loop_ _category_mandatory.name '_diffrn_attenuator_code' _cell_length_b _category cell _definition ; Unit-cell lengths in angstroms corresponding to the structure reported. The values of _refln_index_h, *_k, *_l must correspond to the cell defined by these values and _cell_angle_ values. The values of _diffrn_refln_index_h, *_k, *_l may not correspond to these values if a cell transformation took place following the measurement of diffraction intensities. See also _diffrn_reflns_transf_matrix_. ; _enumeration_range 0.0: _list no _name '_cell_length_b' _type numb _type_conditions esd _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _citation_book_publisher_city _category citation _definition ; The location of the publisher of the citation; relevant for book chapters. ; _example 'New York' _list yes _list_reference '_citation_id' _name '_citation_book_publisher_city' _type char _type_conditions none _refine_ls_wR_factor_obs _category refine _definition ; Weighted residual factors for the reflections classified as 'observed' (see _reflns_observed_criterion) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. See also the _refine_ls_R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine_ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine_ls_structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; _enumeration_range 0.0: _list no _name '_refine_ls_wR_factor_obs' _related_function replace _related_item '_refine_ls_wR_factor_gt' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _atom_site_refinement_flags_adp _category 'atom_site' _definition ; A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_refinement_flags_adp' _related_function alternate _related_item '_atom_site_refinement_flags_posn' _type char _type_conditions none loop_ _enumeration _enumeration_detail . 'no constraints on atomic displacement parameters' T 'special-position constraints on atomic displacement parameters' U 'Uiso or Uij restraint (rigid bond)' TU 'Both constraints applied' _citation_editor_citation_id _category 'citation_editor' _definition ; The value of _citation_editor_citation_id must match an identifier specified by _citation_id in the _citation_ list. ; _list yes _list_link_parent '_citation_id' _list_mandatory yes _name '_citation_editor_citation_id' _type char _type_conditions none _publ_section_title_footnote _category publ _definition ; The sections of a manuscript if submitted in parts. As an alternative see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _list no _name '_publ_section_title_footnote' _type char _type_conditions none _diffrn_standards_decay_% _category 'diffrn_standards' _definition ; The percentage decrease in the mean of the intensities for the set of standard reflections at the start of the measurement process and at the finish. This value usually affords a measure of the overall decay in crystal quality during the diffraction measurement process. Negative values are used in exceptional instances where the final intensities are greater than the initial ones. ; _enumeration_range :100 _list no _name '_diffrn_standards_decay_%' _type numb _type_conditions esd loop_ _item_range.maximum _item_range.minimum 100.0 100.0 100.0 . _refine_ls_extinction_coef _category refine _definition ; The extinction coefficient used to calculate the correction factor applied to the structure-factor data. The nature of the extinction coefficient is given in the definitions of _refine_ls_extinction_expression and _refine_ls_extinction_method. For the 'Zachariasen' method it is the r* value; for the 'Becker-Coppens type 1 isotropic' method it is the 'g' value, and for 'Becker-Coppens type 2 isotropic' corrections it is the 'rho' value. Note that the magnitude of these values is usually of the order of 10000. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. ; _example 3472(52) _example_detail 'Zachariasen coefficient r* = 0.347(5) E04' _list no _name '_refine_ls_extinction_coef' _type numb _type_conditions esd _space_group_symop_[] _category 'category_overview' _category.id 'space_group_symop' _definition ; Contains information about the symmetry operations of the space group. ; _list no _name '_space_group_symop_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 -x,1/2+y,1/2-z 4 x,1/2-y,1/2+z ; 'Example 1 - The symmetry operations for the space group P21/c.' loop_ _category_mandatory.name '_space_group_symop_id' _cell_measurement_refln_index_k _category 'cell_measurement_refln' _definition ; Miller indices of a reflection used for measurement of the unit cell. ; _list yes _list_mandatory yes _name '_cell_measurement_refln_index_k' _type numb _type_conditions none _publ_section_references _category publ _definition ; The sections of a manuscript if submitted in parts. As an alternative see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _list no _name '_publ_section_references' _type char _type_conditions none _atom_sites_fract_tran_matrix_12 _category 'atom_sites' _definition ; Matrix elements used to transform Cartesian coordinates in the ATOM_SITES category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_fract_tran_vector_. x' |11 12 13| x | 1 | ( y' ) fractional = |21 22 23| ( y ) Cartesian + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_fract_tran_matrix_12' _type numb _type_conditions none _reflns_shell_Rmerge_I_all _category 'reflns_shell' _definition ; The value of Rmerge(I) for all reflections in a given shell. sum~i~ ( sum~j~ | I~j~ - | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; _enumeration_range 0.0: _list yes _name '_reflns_shell_Rmerge_I_all' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _publ_section_exptl_prep _category publ _definition ; The sections of a manuscript if submitted in parts. As an alternative see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _list no _name '_publ_section_exptl_prep' _type char _type_conditions none _refine_ls_wR_factor_gt _category refine _definition ; Weighted residual factors for significantly intense reflections (satisfying _reflns_threshold_expression) included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. See also the _refine_ls_R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine_ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine_ls_structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; _enumeration_range 0.0: _list no _name '_refine_ls_wR_factor_gt' _related_function alternate _related_item '_refine_ls_wR_factor_obs' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _exptl_crystal_colour_primary _category 'exptl_crystal' _definition ; The enumeration list of standardized names developed for the International Center for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal_colour_modifier with _exptl_crystal_colour_primary, as in 'dark-green', 'bluish-violet', if necessary combined with _exptl_crystal_colour_lustre, as in 'metallic-green'. ; _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_colour_primary' _related_function alternate _related_item '_exptl_crystal_colour' _type char _type_conditions none loop_ _enumeration colourless white black gray brown red pink orange yellow green blue violet _geom_torsion_[] _category 'category_overview' _category.id 'geom_torsion' _definition ; Data items in the GEOM_TORSION category record details about interatomic torsion angles, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. ; _list no _name '_geom_torsion_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C(9) O(2) C(7) C(2) 71.8(2) . . . . yes C(7) O(2) C(9) C(10) -168.0(3) . . . 2_666 yes C(10) O(3) C(8) C(6) -167.7(3) . . . . yes C(8) O(3) C(10) C(9) -69.7(2) . . . 2_666 yes O(1) C(1) C(2) C(3) -179.5(4) . . . . no O(1) C(1) C(2) C(7) -0.6(1) . . . . no ; ; Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [(1991). Acta Cryst. C48, 2262-2264]. ; loop_ _category_mandatory.name '_geom_torsion_atom_site_label_4' '_geom_torsion_atom_site_label_1' '_geom_torsion_atom_site_label_3' '_geom_torsion_atom_site_label_2' _reflns_limit_h_min _category reflns _definition ; Miller indices limits for the reported reflections. These need not be the same as the _diffrn_reflns_limit_ values. ; _list no _name '_reflns_limit_h_min' _type numb _type_conditions none _reflns_observed_criterion _category reflns _definition ; The criterion used to classify a reflection as 'observed'. This criterion is usually expressed in terms of a sigma(I) or sigma(F) threshold. ; _example I>2u(I) _list no _name '_reflns_observed_criterion' _related_function replace _related_item '_reflns_threshold_expression' _type char _type_conditions none _journal_date_printers_first _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_date_printers_first' _type char _type_conditions none _refine_ls_hydrogen_treatment _category refine _definition 'Treatment of hydrogen atoms in the least-squares refinement.' _enumeration_default undef _list no _name '_refine_ls_hydrogen_treatment' _type char _type_conditions none loop_ _enumeration _enumeration_detail refall 'refined all H parameters' refxyz 'refined H coordinates only' refU 'refined H U only' noref 'no refinement of H parameters' constr 'H parameters constrained' mixed 'some constrained, some independent' undef 'H-atom parameters not defined' _chemical_formula_moiety _category 'chemical_formula' _definition ; Formula with each discrete bonded residue or ion shown as a separate moiety. See above _chemical_formula_[] for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: 1. Moieties are separated by commas ','. 2. The order of elements within a moiety follows general rule 5 in _chemical_formula_[]. 3. Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. 4. Charges should be placed at the end of the moiety. The charge '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties. ; _list no _name '_chemical_formula_moiety' _type char _type_conditions none loop_ _example 'C7 H4 Cl Hg N O3 S' 'C12 H17 N4 O S 1+, C6 H2 N3 O7 1-' 'C12 H16 N2 O6, 5(H2 O1)' '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _exptl_crystal_id _category 'exptl_crystal' _definition ; Code identifying each crystal if multiple crystals are used. It is used to link with _diffrn_refln_crystal_id in intensity measurement and with _refln_crystal_id in the _refln_ list. ; _list yes _list_mandatory yes _name '_exptl_crystal_id' _type char _type_conditions none loop_ _list_link_child '_diffrn_refln_crystal_id' '_refln_crystal_id' _reflns_shell_d_res_low _category 'reflns_shell' _definition ; The lowest resolution in angstroms for the interplanar spacing in the reflections in this shell. This is the largest d value. ; _enumeration_range 0.0: _list yes _name '_reflns_shell_d_res_low' _type numb _type_conditions none _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _atom_type_number_in_cell _category 'atom_type' _definition 'Total number of atoms of this atom type in the unit cell.' _enumeration_range 0: _list yes _list_reference '_atom_type_symbol' _name '_atom_type_number_in_cell' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _audit_link_block_description _category 'audit_link' _definition ; A textual description of the relationship of the referenced data block to the current one. ; _list yes _list_reference '_audit_link_block_code' _name '_audit_link_block_description' _type char _type_conditions none _refine_ls_abs_structure_Flack _category refine _definition ; The measure of absolute structure as defined by Flack. For centrosymmetric structures the only permitted value, if the data name is present, is 'inapplicable' represented by '.' . For non-centrosymmetric structures the value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration_range of 0.0:1.0 is correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881. ; _enumeration_range 0.0:1.0 _list no _name '_refine_ls_abs_structure_Flack' _type numb _type_conditions esd loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _chemical_[] _category 'category_overview' _category.id chemical _definition ; Data items in the CHEMICAL category record details about the composition and chemical properties of the compounds. The formula data items must agree with those that specify the density, unit-cell and Z values. ; _list no _name '_chemical_[]' _type null _type_conditions none loop_ _example _example_detail ; _chemical_name_systematic trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0) ; ; Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan [(1996). Acta Cryst. C52, 765-767]. ; _refln_symmetry_multiplicity _category refln _definition ; The number of reflections symmetry-equivalent under the Laue symmetry to the present reflection. In the Laue symmetry, Friedel opposites (h k l and -h -k -l) are equivalent. Tables of symmetry-equivalent reflections are available in International Tables for Crystallography, Volume A (1987), section 10.2. ; _enumeration_range 1:48 _list yes _list_reference '_refln_index_' _name '_refln_symmetry_multiplicity' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 48.0 48.0 48.0 1.0 1.0 1.0 _atom_site_disorder_group _category 'atom_site' _definition ; A code that identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the H atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. "-1") is used to indicate sites disordered about a special position. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_disorder_group' _type char _type_conditions none loop_ _example _example_detail 1 'unique disordered site in group 1' 2 'unique disordered site in group 2' -1 'symmetry-independent disordered site' _refln_B_calc _category refln _definition ; The calculated and measured structure-factor component B (in electrons for X-ray diffraction). B =|F|sin(phase) ; _list yes _list_reference '_refln_index_' _name '_refln_B_calc' _type numb _type_conditions none _citation_special_details _category citation _definition ; A description of special aspects that describe the relationship of the contents of the data block to the literature item cited. ; _list yes _list_reference '_citation_id' _name '_citation_special_details' _type char _type_conditions none loop_ _example 'citation relates to this precise coordinate set' 'citation relates to earlier low-resolution structure' ; citation relates to further refinement of structure reported in citation 2 ; _reflns_special_details _category reflns _definition ; Description of the properties of the reported reflection list that is not given in other data items. In particular it should include information about the averaging (or not) of symmetry-equivalent reflections including Friedel pairs. ; _list no _name '_reflns_special_details' _type char _type_conditions none _refln_phase_meas _category refln _definition 'The measured structure-factor phase in degrees.' _list yes _list_reference '_refln_index_' _name '_refln_phase_meas' _type numb _type_conditions esd _units deg _units_detail degrees _atom_type_scat_Cromer_Mann_a3 _category 'atom_type' _definition ; The Cromer-Mann scattering-factor coefficients used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5 ; _list yes _list_reference '_atom_type_symbol' _name '_atom_type_scat_Cromer_Mann_a3' _type numb _type_conditions none _refine_ls_wR_factor_ref _category refine _definition ; Weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. See also the _refine_ls_R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine_ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine_ls_structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; _enumeration_range 0.0: _list no _name '_refine_ls_wR_factor_ref' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _journal_index_term _category 'journal_index' _definition 'Indexing terms supplied by journals staff.' _list no _name '_journal_index_term' _type char _type_conditions none _atom_site_B_equiv_geom_mean _category 'atom_site' _definition ; Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B(equiv) = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalised B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _enumeration_range 0.0: _list yes _list_reference '_atom_site_label' _name '_atom_site_B_equiv_geom_mean' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' loop_ _related_function _related_item alternate '_atom_site_B_iso_or_equiv' conversion '_atom_site_U_equiv_geom_mean' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _reflns_shell_number_measured_gt _category 'reflns_shell' _definition ; The number of significantly intense reflections (see _reflns_threshold_expression) measured for this resolution shell. ; _enumeration_range 0.0: _list yes _name '_reflns_shell_number_measured_gt' _related_function alternate _related_item '_reflns_shell_number_measured_obs' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_refln_angle_kappa _category 'diffrn_refln' _definition ; The diffractometer angles in degrees of a reflection. These correspond to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_angle_kappa' _type numb _type_conditions none _units deg _units_detail degrees _atom_site_Wyckoff_symbol _category 'atom_site' _definition ; The Wyckoff symbol (letter) as listed in the space-group section of International Tables for Crystallography, Vol. A (1987). ; _list yes _list_reference '_atom_site_label' _name '_atom_site_Wyckoff_symbol' _type char _type_conditions none _atom_sites_special_details _category 'atom_sites' _definition ; Additional information about the atomic coordinates not coded elsewhere in the CIF. ; _list no _name '_atom_sites_special_details' _type char _type_conditions none _diffrn_ambient_pressure _category diffrn _definition ; The mean hydrostatic pressure in kilopascals at which the intensities were measured. ; _enumeration_range 0.0: _list no _name '_diffrn_ambient_pressure' _type numb _type_conditions esd _units kPa _units_detail kilopascals loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _refln_F_squared_meas _category refln _definition ; Calculated, measured and estimated standard uncertainty (derived from measurement) of the squared structure factors (in electrons squared for X-ray diffraction). ; _list yes _list_reference '_refln_index_' _name '_refln_F_squared_meas' _type numb _type_conditions none _diffrn_refln_angle_psi _category 'diffrn_refln' _definition ; The diffractometer angles in degrees of a reflection. These correspond to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_angle_psi' _type numb _type_conditions none _units deg _units_detail degrees _valence_ref_[] _category 'category_overview' _category.id 'valence_ref' _definition ; Data items in the VALENCE_REF category list the references from which the bond valence parameters have been taken. ; _list no _name '_valence_ref_[]' _type null _type_conditions none _citation_journal_issue _category citation _definition ; Issue number of the journal cited; relevant for journal articles. ; _example 2 _list yes _list_reference '_citation_id' _name '_citation_journal_issue' _type char _type_conditions none _geom_torsion_atom_site_label_4 _category 'geom_torsion' _definition ; The labels of the four atom sites which define the torsion angle specified by _geom_torsion. These must match codes specified as _atom_site_label in the atom list. The torsion angle definition should be that of Klyne and Prelog. The vector direction *_label_2 to *_label_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector site2-site1 onto the projection of the vector site3-site4. Clockwise torsions are positive, anticlockwise torsions are negative. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. ; _list yes _list_link_parent '_atom_site_label' _list_mandatory yes _name '_geom_torsion_atom_site_label_4' _type char _type_conditions none _geom_torsion_atom_site_label_1 _category 'geom_torsion' _definition ; The labels of the four atom sites which define the torsion angle specified by _geom_torsion. These must match codes specified as _atom_site_label in the atom list. The torsion angle definition should be that of Klyne and Prelog. The vector direction *_label_2 to *_label_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector site2-site1 onto the projection of the vector site3-site4. Clockwise torsions are positive, anticlockwise torsions are negative. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. ; _list yes _list_link_parent '_atom_site_label' _list_mandatory yes _name '_geom_torsion_atom_site_label_1' _type char _type_conditions none _geom_torsion_atom_site_label_3 _category 'geom_torsion' _definition ; The labels of the four atom sites which define the torsion angle specified by _geom_torsion. These must match codes specified as _atom_site_label in the atom list. The torsion angle definition should be that of Klyne and Prelog. The vector direction *_label_2 to *_label_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector site2-site1 onto the projection of the vector site3-site4. Clockwise torsions are positive, anticlockwise torsions are negative. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. ; _list yes _list_link_parent '_atom_site_label' _list_mandatory yes _name '_geom_torsion_atom_site_label_3' _type char _type_conditions none _chemical_formula_weight _category 'chemical_formula' _definition ; Formula mass in daltons. This mass should correspond to the formulae given under _chemical_formula_structural, *_iupac, *_moiety or *_sum and, together with the Z value and cell parameters, should yield the density given as _exptl_crystal_density_diffrn. ; _enumeration_range 1.0: _list no _name '_chemical_formula_weight' _type numb _type_conditions none _units Da _units_detail daltons loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _diffrn_scale_group_I_net _category 'diffrn_scale_group' _definition ; The scale for a specific measurement group which is to be multiplied with the net intensity to place all intensities in the _diffrn_refln_ or _refln_ list on a common scale. ; _enumeration_range 0.0: _list yes _list_reference '_diffrn_scale_group_code' _name '_diffrn_scale_group_I_net' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_refln_scan_width _category 'diffrn_refln' _definition ; The scan width in degrees of the scan mode defined by the code _diffrn_refln_scan_mode. ; _enumeration_range 0.0:90.0 _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_scan_width' _type numb _type_conditions none _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _valence_ref_id _category 'valence_ref' _definition ; An identifier for items in this category. Parent of _valence_param_ref_id which must have the same value. ; _list yes _list_link_child '_valence_param_ref_id' _list_reference '_valence_ref_id' _name '_valence_ref_id' _type char _type_conditions none _category_overview_[] _category 'category_overview' _category.id 'category_overview' _type null _reflns_limit_l_min _category reflns _definition ; Miller indices limits for the reported reflections. These need not be the same as the _diffrn_reflns_limit_ values. ; _list no _name '_reflns_limit_l_min' _type numb _type_conditions none _cell_measurement_theta_min _category cell _definition ; The maximum and minimum theta angles in degrees of reflections used to measure the unit cell. ; _enumeration_range 0.0:90.0 _list no _name '_cell_measurement_theta_min' _type numb _type_conditions none _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _publ_body_element _category 'publ_body' _definition 'The functional role of the associated text section.' _list yes _list_reference '_publ_body_label' _name '_publ_body_element' _type char _type_conditions none loop_ _enumeration section subsection subsubsection appendix footnote _exptl_absorpt_coefficient_mu _category exptl _definition ; The absorption coefficient mu in reciprocal millimetres calculated from the atomic content of the cell, the density and the radiation wavelength. ; _enumeration_range 0.0: _list no _name '_exptl_absorpt_coefficient_mu' _type numb _type_conditions none _units mm^-1^ _units_detail 'reciprocal millimetres' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_radiation_type _category 'diffrn_radiation' _definition ; The type of the radiation. This represents a finer-grained level of description than _diffrn_radiation_probe and is typically a description of the X-ray wavelength in Siegbahn notation. ; _list no _name '_diffrn_radiation_type' _type char _type_conditions none loop_ _example 'Cu K\a' 'Cu K\a~1~' 'Cu K-L~2,3~' white-beam _geom_bond_site_symmetry_1 _category 'geom_bond' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _symmetry_equiv_pos_site_id. k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the bond. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; _list yes _list_reference '_geom_bond_atom_site_label_' _name '_geom_bond_site_symmetry_1' _type char _type_conditions none loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' '7_645' '7th symm. posn.; +a on x; -b on y' _chemical_name_systematic _category chemical _definition 'IUPAC or Chemical Abstracts full name of compound.' _example 1-bromoestra-1,3,5(10)-triene-3,17\b-diol _list no _name '_chemical_name_systematic' _type char _type_conditions none _atom_sites_Cartn_tran_matrix_11 _category 'atom_sites' _definition ; Matrix elements used to transform fractional coordinates in the ATOM_SITES category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_Cartn_tran_vector_. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| ( y ) fractional + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_Cartn_tran_matrix_11' _type numb _type_conditions none _diffrn_symmetry_description _category diffrn _definition ; Observed diffraction point symmetry, systematic absences and possible space group(s) or superspace group(s) compatible with these. ; _list no _name '_diffrn_symmetry_description' _type char _type_conditions none _atom_sites_Cartn_tran_matrix_13 _category 'atom_sites' _definition ; Matrix elements used to transform fractional coordinates in the ATOM_SITES category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_Cartn_tran_vector_. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| ( y ) fractional + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_Cartn_tran_matrix_13' _type numb _type_conditions none _space_group_[] _category 'category_overview' _category.id 'space_group' _definition ; Contains all the data items that refer to the space group as a whole, such as its name, crystal system etc. It may be looped, for example, in a list of space groups and their properties. Only a subset of the SPACE_GROUP category items appear in the core dictionary. The remainder are found in the cif_sym dictionary. Space group types are identified by their International Tables for Crystallography Vol. A number. Specific settings of the space groups can be identified either by their Hall symbol or by specifying their symmetry operations. The commonly-used Hermann-Mauguin symbol determines the space group type uniquely but several different Hermann-Mauguin symbols may refer to the same space group type. It contains information on the choice of the basis, but not on the choice of origin. Different formats for the Hermann-Mauguin symbol are found in the cif_sym dictionary. ; _list no _name '_space_group_[]' _type null _type_conditions none loop_ _example _example_detail ; _space_group_id 1 _space_group_name_H-M_alt 'C 2/c' _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_crystal_system monoclinic ; 'Example 1 - The monoclinic space group no. 15 with unique axis b.' loop_ _category_mandatory.name '_space_group_id' _diffrn_refln_counts_bg_1 _category 'diffrn_refln' _definition ; The diffractometer counts for the measurements: background before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak). ; _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_counts_bg_1' _type numb _type_conditions none _chemical_temperature_decomposition_lt _category chemical _definition ; A temperature in kelvins below which (*_lt) or above which (*_gt) the solid is known to decompose. These items allow a range of temperatures to be given. _chemical_temperature_decomposition should always be used in preference to these items whenever possible. ; _enumeration_range 0.0: _example 350 _list no _name '_chemical_temperature_decomposition_lt' _related_function alternate _related_item '_chemical_temperature_decomposition' _type numb _type_conditions none _units K _units_detail kelvin loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _chemical_formula_[] _category 'category_overview' _category.id 'chemical_formula' _definition ; _chemical_formula_ items specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values. The following rules apply to the construction of the data items _chemical_formula_analytical, *_structural and *_sum. For the data item *_moiety the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety but different requirements apply to the way that moieties are connected (see _chemical_formula_moiety). 1. Only recognized element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each cluster of (element symbol + count). 4. Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parentheses. That is, all element and group multipliers are assumed to be printed as subscripted numbers. [An exception to this rule exists for *_moiety formulae where pre- and post-multipliers are permitted for molecular units]. 5. Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula_structural, the order of the elements within any group or moiety depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula_moiety and _chemical_formula_sum. ; _list no _name '_chemical_formula_[]' _type null _type_conditions none loop_ _example _example_detail ; _chemical_formula_moiety 'C18 H25 N O3' _chemical_formula_sum 'C18 H25 N O3' _chemical_formula_weight 303.40 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _chemical_formula_iupac '[Mo (C O)4 (C18 H33 P)2]' _chemical_formula_moiety 'C40 H66 Mo O4 P2' _chemical_formula_structural '((C O)4 (P (C6 H11)3)2)Mo' _chemical_formula_sum 'C40 H66 Mo O4 P2' _chemical_formula_weight 768.81 ; ; Example 2 - based on data set 9597gaus of Alyea, Ferguson & Kannan [(1996). Acta Cryst. C52, 765-767]. ; _space_group_symop_operation_xyz _category 'space_group_symop' _definition ; A parsable string giving one of the symmetry operations of the space group in algebraic form. If W is a matrix representation of the rotational part of the symmetry operation defined by the positions and signs of x, y and z, and w is a column of translations defined by the fractions, an equivalent position X' is generated from a given position X by the equation: X' = WX + w (Note: X is used to represent bold_italics_x in International Tables for Crystallography Vol. A, Section 5) When a list of symmetry operations is given, it must contain a complete set of coordinate representatives which generates all the operations of the space group by the addition of all primitive translations of the space group. Such representatives are to be found as the coordinates of the general-equivalent position in International Tables for Crystallography Vol. A, to which it is necessary to add any centring translations shown above the general-equivalent position. That is to say, it is necessary to list explicity all the symmetry operations required to generate all the atoms in the unit cell defined by the setting used. ; _enumeration_default x,y,z _list both _list_reference '_space_group_symop_id' _name '_space_group_symop_operation_xyz' _related_function alternate _related_item '_symmetry_equiv_pos_as_xyz' _type char _type_conditions none loop_ _example _example_detail x,1/2-y,1/2+z ; glide reflection through the plane (x,1/4,z), with glide vector 1/2 c ; _reflns_scale_meas_F_squared _category 'reflns_scale' _definition 'Scales associated with _reflns_scale_group_code.' _enumeration_range 0.0: _list yes _list_reference '_reflns_scale_group_code' _name '_reflns_scale_meas_F_squared' _type numb _type_conditions esd loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _cell_[] _category 'category_overview' _category.id cell _definition ; Data items in the CELL category record details about the crystallographic cell parameters and their measurement. ; _list no _name '_cell_[]' _type null _type_conditions none loop_ _example _example_detail ; _cell_length_a 5.959(1) _cell_length_b 14.956(1) _cell_length_c 19.737(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1759.0(3) _cell_measurement_temperature 293 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 25 _cell_measurement_theta_max 31 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; _chemical_temperature_decomposition_gt _category chemical _definition ; A temperature in kelvins below which (*_lt) or above which (*_gt) the solid is known to decompose. These items allow a range of temperatures to be given. _chemical_temperature_decomposition should always be used in preference to these items whenever possible. ; _enumeration_range 0.0: _example 350 _list no _name '_chemical_temperature_decomposition_gt' _related_function alternate _related_item '_chemical_temperature_decomposition' _type numb _type_conditions none _units K _units_detail kelvin loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _audit_contact_author_phone _category 'audit_contact_author' _definition ; The telephone number of the author of the data block to whom correspondence should be addressed. The recommended style includes the international dialing prefix, the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. ; _list no _name '_audit_contact_author_phone' _type char _type_conditions none loop_ _example 12(34)9477330 12()349477330 12(34)9477330x5543 _space_group_name_Hall _category 'space_group' _definition ; Space group symbol defined by Hall. Each component of the space group name is separated by a space or an underscore. The use of space is strongly recommended. The underscore is only retained because it was used in earlier archived files. It should not be used in new CIFs. _space_group_name_Hall uniquely defines the space group and its reference to a particular coordinate system. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525 [See also International Tables for Crystallography, Vol.B (1993) 1.4 Appendix B] ; _list both _list_reference '_space_group_id' _name '_space_group_name_Hall' _related_function alternate _related_item '_symmetry_space_group_name_Hall' _type char _type_conditions none loop_ _example _example_detail 'P 2c -2ac' 'equivalent to Pca21' '-I 4bd 2ab 3' 'equivalent to Ia3d' _reflns_class_code _category 'reflns_class' _definition 'The code identifying a certain reflection class.' _list yes _list_link_child '_refln_class_code' _name '_reflns_class_code' _type char _type_conditions none loop_ _example 1 m1 s2 _geom_torsion_atom_site_label_2 _category 'geom_torsion' _definition ; The labels of the four atom sites which define the torsion angle specified by _geom_torsion. These must match codes specified as _atom_site_label in the atom list. The torsion angle definition should be that of Klyne and Prelog. The vector direction *_label_2 to *_label_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector site2-site1 onto the projection of the vector site3-site4. Clockwise torsions are positive, anticlockwise torsions are negative. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. ; _list yes _list_link_parent '_atom_site_label' _list_mandatory yes _name '_geom_torsion_atom_site_label_2' _type char _type_conditions none _geom_contact_distance _category 'geom_contact' _definition 'The interatomic contact distance in angstroms.' _enumeration_range 0.0: _list yes _list_reference '_geom_contact_atom_site_label_' _name '_geom_contact_distance' _type numb _type_conditions esd _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _audit_conform_dict_version _category 'audit_conform' _definition 'The version number of the conformant dictionary.' _list both _list_reference '_audit_conform_dict_name' _name '_audit_conform_dict_version' _type char _type_conditions none _chemical_conn_atom_NCA _category 'chemical_conn_atom' _definition 'The number of connected atoms excluding terminal hydrogen atoms.' _enumeration_range 0: _list yes _list_reference '_chemical_conn_atom_type_symbol' _name '_chemical_conn_atom_NCA' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _exptl_crystal_density_method _category 'exptl_crystal' _definition 'The method used to measure _exptl_crystal_density_meas.' _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_density_method' _type char _type_conditions none loop_ _example 'flotation in aqueous KI' 'not measured' 'Berman density torsion balance' _journal_language _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_language' _type char _type_conditions none _exptl_absorpt_process_details _category exptl _definition ; Description of the absorption process applied to the intensities. A literature reference should be supplied for psi-scan techniques. ; _list no _name '_exptl_absorpt_process_details' _type char _type_conditions none loop_ _example 'Tompa analytical' 'MolEN (Fair, 1990)' '(North, Phillips & Mathews, 1968)' _diffrn_source_size _category 'diffrn_source' _definition 'The dimensions of the source as viewed from the sample.' _list no _name '_diffrn_source_size' _type char _type_conditions none loop_ _example '8mm x 0.4 mm fine-focus' 'broad focus' _journal_techeditor_notes _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_techeditor_notes' _type char _type_conditions none _exptl_crystal_size_max _category 'exptl_crystal' _definition ; The maximum, medial and minimum dimensions in millimetres of the crystal. If the crystal is a sphere then the *_rad item is its radius. If the crystal is a cylinder then the *_rad item is its radius and the *_length item is its length. These may appear in a list with _exptl_crystal_id if multiple crystals are used in the experiment. ; _enumeration_range 0.0: _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_size_max' _type numb _type_conditions none _units mm _units_detail millimetres loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_refln_index_l _category 'diffrn_refln' _definition ; Miller indices of a measured reflection. These need not match the _refln_index_h, *_k, *_l values if a transformation of the original measured cell has taken place. Details of the cell transformation are described in _diffrn_reflns_reduction_process. See also _diffrn_reflns_transf_matrix_. ; _list yes _list_mandatory yes _name '_diffrn_refln_index_l' _type numb _type_conditions none _diffrn_refln_index_k _category 'diffrn_refln' _definition ; Miller indices of a measured reflection. These need not match the _refln_index_h, *_k, *_l values if a transformation of the original measured cell has taken place. Details of the cell transformation are described in _diffrn_reflns_reduction_process. See also _diffrn_reflns_transf_matrix_. ; _list yes _list_mandatory yes _name '_diffrn_refln_index_k' _type numb _type_conditions none _diffrn_refln_index_h _category 'diffrn_refln' _definition ; Miller indices of a measured reflection. These need not match the _refln_index_h, *_k, *_l values if a transformation of the original measured cell has taken place. Details of the cell transformation are described in _diffrn_reflns_reduction_process. See also _diffrn_reflns_transf_matrix_. ; _list yes _list_mandatory yes _name '_diffrn_refln_index_h' _type numb _type_conditions none _database_code_ICSD _category database _definition ; The codes are assigned by databases: Chemical Abstracts; Cambridge Structural (organic and metal-organic compounds); Inorganic Crystal Structure; Metals Data File (metal structures); NBS (NIST) Crystal Data Database (lattice parameters); Protein Data Bank; and the Powder Diffraction File (JCPDS/ICDD). ; _list no _name '_database_code_ICSD' _type char _type_conditions none _refine_ls_R_factor_obs _category refine _definition ; Residual factor for the reflections classified as 'observed' (see _reflns_observed_criterion) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. This is the conventional R factor. See also _refine_ls_wR_factor_ definitions. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; _enumeration_range 0.0: _list no _name '_refine_ls_R_factor_obs' _related_function replace _related_item '_refine_ls_R_factor_gt' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _valence_param_ref_id _category 'valence_param' _definition ; An identifier which links to the reference to the source from which the bond valence parameters are taken. A child of _valence_ref_id which it must match. ; _list yes _list_link_parent '_valence_ref_id' _list_reference '_valence_param_id' _name '_valence_param_ref_id' _type char _type_conditions none _diffrn_source_type _category 'diffrn_source' _definition 'The make, model or name of the source of radiation.' _list no _name '_diffrn_source_type' _type char _type_conditions none loop_ _example 'NSLS beamline X8C' 'Rigaku RU200' _publ_section_figure_captions _category publ _definition ; The sections of a manuscript if submitted in parts. As an alternative see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _list no _name '_publ_section_figure_captions' _type char _type_conditions none _refine_ls_class_R_I_factor _category 'refine_ls_class' _definition ; For each reflection class, the residual factor R(I) for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns_threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements of powder data, where it is referred to as R~B~ or R~Bragg~ sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the reflections of this class. ; _enumeration_range 0.0: _list yes _list_reference '_refine_ls_class_code' _name '_refine_ls_class_R_I_factor' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _publ_author_footnote _category 'publ_author' _definition ; A footnote accompanying an author's name in the list of authors of a paper. Typically indicates sabbatical address, additional affiliations or date of decease. ; _list both _list_reference '_publ_author_name' _name '_publ_author_footnote' _type char _type_conditions none loop_ _example 'On leave from U. Western Australia' 'Also at Department of Biophysics' _refln_refinement_status _category refln _definition 'Status of reflection in the structure refinement process.' _enumeration_default incl _list yes _list_reference '_refln_index_' _name '_refln_refinement_status' _type char _type_conditions none loop_ _enumeration _enumeration_detail incl 'included in ls process' excl 'excluded from ls process' extn 'excluded due to extinction' _geom_hbond_site_symmetry_H _category 'geom_hbond' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _symmetry_equiv_pos_site_id. k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the hydrogen bond. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; _list yes _list_reference '_geom_hbond_atom_site_label_' _name '_geom_hbond_site_symmetry_H' _type char _type_conditions none loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' '7_645' '7th symm. posn.; +a on x; -b on y' _refine_ls_class_d_res_high _category 'refine_ls_class' _definition ; For each reflection class, the highest resolution in angstroms for the spacing in the reflections used in refinement. This is the lowest d value in a reflection class. ; _enumeration_range 0.0: _list yes _list_reference '_refine_ls_class_code' _name '_refine_ls_class_d_res_high' _type numb _type_conditions none _units A _units_detail Angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _citation_author_ordinal _category 'citation_author' _definition ; This data name defines the order of the author's name in the list of authors of a citation. ; _list yes _name '_citation_author_ordinal' _type char _type_conditions none _exptl_crystals_number _category exptl _definition ; The total number of crystals used in the measurement of intensities. ; _enumeration_range 1: _list no _name '_exptl_crystals_number' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _geom_hbond_site_symmetry_A _category 'geom_hbond' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _symmetry_equiv_pos_site_id. k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the hydrogen bond. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; _list yes _list_reference '_geom_hbond_atom_site_label_' _name '_geom_hbond_site_symmetry_A' _type char _type_conditions none loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' '7_645' '7th symm. posn.; +a on x; -b on y' _cell_length_c _category cell _definition ; Unit-cell lengths in angstroms corresponding to the structure reported. The values of _refln_index_h, *_k, *_l must correspond to the cell defined by these values and _cell_angle_ values. The values of _diffrn_refln_index_h, *_k, *_l may not correspond to these values if a cell transformation took place following the measurement of diffraction intensities. See also _diffrn_reflns_transf_matrix_. ; _enumeration_range 0.0: _list no _name '_cell_length_c' _type numb _type_conditions esd _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_source_details _category 'diffrn_source' _definition 'A description of special aspects of the source used.' _list no _name '_diffrn_source_details' _type char _type_conditions none _geom_hbond_site_symmetry_D _category 'geom_hbond' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _symmetry_equiv_pos_site_id. k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the hydrogen bond. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; _list yes _list_reference '_geom_hbond_atom_site_label_' _name '_geom_hbond_site_symmetry_D' _type char _type_conditions none loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' '7_645' '7th symm. posn.; +a on x; -b on y' _refine_ls_class_R_factor_all _category 'refine_ls_class' _definition ; For each reflection class, the residual factors for all reflections, and for significantly intense reflections (see _reflns_threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class_d_res_high and _refine_ls_class_d_res_low. This is the conventional R factor. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. See also _refine_ls_class_wR_factor_all definitions. ; _enumeration_range 0.0: _list yes _list_reference '_refine_ls_class_code' _name '_refine_ls_class_R_factor_all' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _atom_type_scat_Cromer_Mann_b1 _category 'atom_type' _definition ; The Cromer-Mann scattering-factor coefficients used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5 ; _list yes _list_reference '_atom_type_symbol' _name '_atom_type_scat_Cromer_Mann_b1' _type numb _type_conditions none _refine_ls_d_res_low _category refine _definition ; The lowest resolution in angstroms for the interplanar spacing in the reflections used in refinement. This is the highest d value. ; _enumeration_range 0.0: _list no _name '_refine_ls_d_res_low' _type numb _type_conditions none _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _reflns_shell_meanI_over_sigI_obs _category 'reflns_shell' _definition ; The ratio of the mean of the intensities of the reflections classified as 'observed' (see _reflns_observed_criterion) in this shell to the mean of the standard uncertainties of the intensities of the 'observed' reflections in the resolution shell. ; _list yes _name '_reflns_shell_meanI_over_sigI_obs' _related_function replace _related_item '_reflns_shell_meanI_over_sigI_gt' _type numb _type_conditions none _publ_manuscript_incl_extra_info _category 'publ_manuscript_incl' _definition ; A short note indicating the reason why the author wishes the corresponding data item marked for inclusion in the journal request list to be published. ; _list yes _list_reference '_publ_manuscript_incl_extra_item' _name '_publ_manuscript_incl_extra_info' _type char _type_conditions none _atom_type_description _category 'atom_type' _definition ; A description of the atom(s) designated by this atom type. In most cases this will be the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species. ; _list yes _list_reference '_atom_type_symbol' _name '_atom_type_description' _type char _type_conditions none loop_ _example deuterium 0.34Fe+0.66Ni _atom_type_scat_Cromer_Mann_b3 _category 'atom_type' _definition ; The Cromer-Mann scattering-factor coefficients used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5 ; _list yes _list_reference '_atom_type_symbol' _name '_atom_type_scat_Cromer_Mann_b3' _type numb _type_conditions none _reflns_shell_Rmerge_F_all _category 'reflns_shell' _definition ; The value of Rmerge(F) for all reflections in a given shell. sum~i~ ( sum~j~ | F~j~ - | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ ) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; _enumeration_range 0.0: _list yes _name '_reflns_shell_Rmerge_F_all' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _exptl_crystal_F_000 _category 'exptl_crystal' _definition ; The effective number of electrons in the crystal unit cell contributing to F(000). It may contain dispersion contributions, and is calculated as F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^ f~r~ = real part of the scattering factors at theta = 0 f~i~ = imaginary part of the scattering factors at theta = 0 the sum is taken over each atom in the unit cell ; _enumeration_range 0.0: _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_F_000' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _reflns_shell_percent_possible_gt _category 'reflns_shell' _definition ; The percentage of geometrically possible reflections represented by significantly intense reflections (see _reflns_threshold_expression) measured for this resolution shell. ; _enumeration_range 0.0:100.0 _list yes _name '_reflns_shell_percent_possible_gt' _related_function alternate _related_item '_reflns_shell_percent_possible_obs' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 100.0 100.0 100.0 0.0 0.0 0.0 _publ_section_comment _category publ _definition ; The sections of a manuscript if submitted in parts. As an alternative see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _list no _name '_publ_section_comment' _type char _type_conditions none _publ_section_table_legends _category publ _definition ; The sections of a manuscript if submitted in parts. As an alternative see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _list no _name '_publ_section_table_legends' _type char _type_conditions none _refine_ls_class_[] _category 'category_overview' _category.id 'refine_ls_class' _definition ; Data items in the REFINE_LS_CLASS category record details (for each reflection class separately) about the reflections used for the structure refinement. ; _list no _name '_refine_ls_class_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _refine_ls_class_R_factor_gt _refine_ls_class_code 0.057 'Main' 0.074 'Com' 0.064 'NbRefls' 0.046 'LaRefls' 0.112 'Sat1' 0.177 'Sat2' ; ; Example 1 - example for a modulated structure extracted from van Smaalen [(1991). J. Phys.:Condens. Matter, 3, 1247-1263.] ; _reflns_d_resolution_high _category reflns _definition ; The highest and lowest resolution in angstroms for the interplanar spacings in the reflections. These are the smallest and largest d values. ; _enumeration_range 0.0: _list no _name '_reflns_d_resolution_high' _type numb _type_conditions none _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _journal_date_accepted _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_date_accepted' _type char _type_conditions none _journal_coeditor_phone _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_coeditor_phone' _type char _type_conditions none _chemical_conn_bond_atom_2 _category 'chemical_conn_bond' _definition ; Atom numbers which must match with chemical sequence numbers specified as _chemical_conn_atom_number values. These link the bond connection to the chemical numbering and atom sites. ; _enumeration_range 1: _list yes _list_link_parent '_chemical_conn_atom_number' _name '_chemical_conn_bond_atom_2' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _chemical_conn_bond_atom_1 _category 'chemical_conn_bond' _definition ; Atom numbers which must match with chemical sequence numbers specified as _chemical_conn_atom_number values. These link the bond connection to the chemical numbering and atom sites. ; _enumeration_range 1: _list yes _list_link_parent '_chemical_conn_atom_number' _name '_chemical_conn_bond_atom_1' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _atom_site_description _category 'atom_site' _definition ; A description of special aspects of this site. See also _atom_site_refinement_flags. ; _example 'Ag/Si disordered' _list yes _list_reference '_atom_site_label' _name '_atom_site_description' _type char _type_conditions none _valence_param_id _category 'valence_param' _definition ; An identifier for the valence parameters of a bond between the given atoms. ; _list yes _name '_valence_param_id' _type char _type_conditions none _refine_ls_shift/su_mean_lt _category refine _definition ; An upper limit for the average (ratio of the final least-squares parameter shift divided by the final standard uncertainty). This item is used when the average value of the shift divided by the final standard uncertainty is too small to measure. ; _enumeration_range 0.0: _list no _name '_refine_ls_shift/su_mean_lt' _related_function alternate _related_item '_refine_ls_shift/su_mean' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_attenuator_code _category 'diffrn_attenuator' _definition ; A code associated with a particular attenuator setting. This code is referenced by the _diffrn_refln_attenuator_code which is stored with the intensities. See _diffrn_attenuator_scale. ; _list yes _list_link_child '_diffrn_refln_attenuator_code' _list_mandatory yes _name '_diffrn_attenuator_code' _type char _type_conditions none _database_code_MDF _category database _definition ; The codes are assigned by databases: Chemical Abstracts; Cambridge Structural (organic and metal-organic compounds); Inorganic Crystal Structure; Metals Data File (metal structures); NBS (NIST) Crystal Data Database (lattice parameters); Protein Data Bank; and the Powder Diffraction File (JCPDS/ICDD). ; _list no _name '_database_code_MDF' _type char _type_conditions none _diffrn_refln_detect_slit_vert _category 'diffrn_refln' _definition ; Total slit apertures in degrees in the diffraction plane (*_horiz) and perpendicular to the diffraction plane (*_vert). ; _enumeration_range 0.0:90.0 _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_detect_slit_vert' _type numb _type_conditions none _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _diffrn_special_details _category diffrn _definition ; Special details of the diffraction measurement process. Should include information about source instability, crystal motion, degradation and so on. ; _example ; The results may not be entirely reliable as the measurement was made during a heat wave when the air-conditioning had failed. ; _list no _name '_diffrn_special_details' _type char _type_conditions none _audit_link_block_code _category 'audit_link' _definition ; The value of _audit_block_code associated with a data block in the current file related to the current data block. The special value '.' may be used to refer to the current data block for completeness. ; _list yes _list_mandatory yes _name '_audit_link_block_code' _type char _type_conditions none _refine_ls_shift/esd_max _category refine _definition ; The largest ratio of the final least-squares parameter shift divided by the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.). ; _enumeration_range 0.0: _list no _name '_refine_ls_shift/esd_max' _related_function replace _related_item '_refine_ls_shift/su_max' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _computing_structure_refinement _category computing _definition ; Software used in the processing of this data. Give the program or package name and a brief reference. ; _list no _name '_computing_structure_refinement' _type char _type_conditions none loop_ _example 'CAD-4 (Enraf-Nonius, 1989)' 'DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)' 'FRODO (Jones, 1986), ORTEP (Johnson, 1965)' 'CRYSTALS (Watkin, 1988)' 'SHELX85 (Sheldrick, 1985)' _journal_year _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_year' _type char _type_conditions none _exptl_crystal_density_meas_gt _category 'exptl_crystal' _definition ; The value above which (*_gt) or below which (*_lt) the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). These items should not be used to report new experimental work where _exptl_crystal_density_meas should be used. They are intended for use in reporting information in existing databases and archives which would be misleading if reported under _exptl_crystal_density_meas. ; _enumeration_range 0.0: _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_density_meas_gt' _related_function alternate _related_item '_exptl_crystal_density_meas' _type numb _type_conditions none _units Mg^-3^ _units_detail 'megagrams per cubic metre' loop_ _example _example_detail '_exptl_crystal_density_meas_lt 1.0' 'specimen floats in water' ; _exptl_crystal_density_meas_gt 2.5 _exptl_crystal_density_meas_lt 5.0 ; ; Only the range within which the density lies was given in the original paper ; loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _citation_editor_[] _category 'category_overview' _category.id 'citation_editor' _definition ; Data items in the CITATION_EDITOR category record details about the editor associated with the book or book chapter citations in the _citation_ list. ; _list no _name '_citation_editor_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _citation_editor_citation_id _citation_editor_name 5 'McKeever, B.M.' 5 'Navia, M.A.' 5 'Fitzgerald, P.M.D.' 5 'Springer, J.P.' ; 'Example 1 - hypothetical example.' loop_ _category_mandatory.name '_citation_editor_citation_id' '_citation_editor_name' _valence_param_[] _category 'category_overview' _category.id 'valence_param' _definition ; Data items in the VALENCE_PARAM category define the parameters used for calculating bond valences from bond lengths. In addition to the parameters, a pointer is given to the reference (in VALENCE_REF) where the parameters have been published. ; _list no _name '_valence_param_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _valence_param_atom_1 _valence_param_atom_1_valence _valence_param_atom_2 _valence_param_atom_2_valence _valence_param_Ro _valence_param_B _valence_param_ref_id _valence_param_details Cu 2 O -2 1.679 0.37 a . Cu 2 O -2 1.649 0.37 j . Cu 2 N -3 1.64 0.37 m '2-coordinate N' Cu 2 N -3 1.76 0.37 m '3-coordinate N' loop_ _valence_ref_id _valence_ref_reference a 'Brown & Altermatt (1985), Acta Cryst. B41, 244-247' j 'Liu & Thorp (1993), Inorg. Chem. 32, 4102-4205' m 'See, Krause & Strub (1998), Inorg. Chem. 37, 5369-5375' ; 'Example 1 - a bond valence parameter list with accompanying references.' _exptl_crystal_density_meas_lt _category 'exptl_crystal' _definition ; The value above which (*_gt) or below which (*_lt) the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). These items should not be used to report new experimental work where _exptl_crystal_density_meas should be used. They are intended for use in reporting information in existing databases and archives which would be misleading if reported under _exptl_crystal_density_meas. ; _enumeration_range 0.0: _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_density_meas_lt' _related_function alternate _related_item '_exptl_crystal_density_meas' _type numb _type_conditions none _units Mg^-3^ _units_detail 'megagrams per cubic metre' loop_ _example _example_detail '_exptl_crystal_density_meas_lt 1.0' 'specimen floats in water' ; _exptl_crystal_density_meas_gt 2.5 _exptl_crystal_density_meas_lt 5.0 ; ; Only the range within which the density lies was given in the original paper ; loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _space_group_symop_id _category 'space_group_symop' _definition ; An arbitrary identifier that uniquely labels each symmetry operation in the list. ; _list yes _list_mandatory yes _name '_space_group_symop_id' _related_function alternate _related_item '_symmetry_equiv_pos_site_id' _type char _type_conditions none _journal_coeditor_address _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_coeditor_address' _type char _type_conditions none _reflns_class_wR_factor_all _category 'reflns_class' _definition ; For each reflection class, the weighted residual factors for all reflections and included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class_d_res_high and _reflns_class_d_res_low. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine_ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine_ls_structure_factor_coef w = the least-squares weight and the sum is taken over the reflections of this class. See also _reflns_class_R_factor_ definitions. ; _enumeration_range 0.0: _list yes _list_reference '_reflns_class_code' _name '_reflns_class_wR_factor_all' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _atom_sites_solution_primary _category 'atom_sites' _definition ; Codes which identify the methods used to locate the initial atomic sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogens were located. ; _list no _name '_atom_sites_solution_primary' _type char _type_conditions none loop_ _enumeration _enumeration_detail difmap 'difference Fourier map' vecmap 'real-space vector search' heavy 'heavy-atom method' direct 'structure-invariant direct methods' geom 'inferred from neighbouring sites' disper 'anomalous-dispersion techniques' isomor 'isomorphous structure methods' _atom_type_scat_length_neutron _category 'atom_type' _definition ; The bound coherent scattering length in femtometres for the atom type at the isotopic composition used for the diffraction experiment. ; _enumeration_default 0.0 _list yes _list_reference '_atom_type_symbol' _name '_atom_type_scat_length_neutron' _type numb _type_conditions none _units fm _units_detail femtometres _diffrn_orient_matrix_UB_31 _category 'diffrn_orient_matrix' _definition ; The elements of the diffractometer orientation matrix. These define the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See _diffrn_orient_matrix_type. ; _list no _name '_diffrn_orient_matrix_UB_31' _type numb _type_conditions none _refln_intensity_meas _category refln _definition ; The calculated, measured and standard uncertainty (derived from measurement) of the intensity, in the measured units. ; _list yes _list_reference '_refln_index_' _name '_refln_intensity_meas' _type numb _type_conditions none _journal_coden_ASTM _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_coden_ASTM' _type char _type_conditions none _geom_hbond_distance_HA _category 'geom_hbond' _definition ; Distances in angstroms between the donor and hydrogen (*_DH), hydrogen and acceptor (*_HA) and donor and acceptor (*_DA) sites in a hydrogen bond. ; _enumeration_range 0.0: _list yes _list_reference '_geom_hbond_atom_site_label_' _name '_geom_hbond_distance_HA' _type numb _type_conditions esd _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _refine_ls_extinction_method _category refine _definition ; A description of the extinction correction method applied with the data item _refine_ls_extinction_coef. This description should include information about the correction method, either 'Becker-Coppens' or 'Zachariasen'. The latter is sometimes referred to as the 'Larson' method even though it employs Zachariasen's formula. The Becker-Coppens procedure is referred to as 'type 1' when correcting secondary extinction dominated by the mosaic spread; as 'type 2' when secondary extinction is dominated by particle size and includes a primary extinction component; and as 'mixed' when there is a mixture of types 1 and 2. For the Becker-Coppens method it is also necessary to set the mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the nature of the extinction as 'isotropic' or 'anisotropic'. Note that if either the 'mixed' or 'anisotropic' corrections are applied the multiple coefficients cannot be contained in *_extinction_coef and must be listed in _refine_special_details. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. ; _enumeration_default Zachariasen _list no _name '_refine_ls_extinction_method' _type char _type_conditions none loop_ _example 'B-C type 2 Gaussian isotropic' none _journal_date_recd_electronic _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_date_recd_electronic' _type char _type_conditions none _atom_sites_[] _category 'category_overview' _category.id 'atom_sites' _definition ; Data items in the ATOM_SITES category record details about the crystallographic cell and cell transformations, which are common to all atom sites. ; _list no _name '_atom_sites_[]' _type null _type_conditions none loop_ _example _example_detail ; _atom_sites_Cartn_transform_axes 'c along z, astar along x, b along y' _atom_sites_Cartn_tran_matrix_11 58.39 _atom_sites_Cartn_tran_matrix_12 0.00 _atom_sites_Cartn_tran_matrix_13 0.00 _atom_sites_Cartn_tran_matrix_21 0.00 _atom_sites_Cartn_tran_matrix_22 86.70 _atom_sites_Cartn_tran_matrix_23 0.00 _atom_sites_Cartn_tran_matrix_31 0.00 _atom_sites_Cartn_tran_matrix_32 0.00 _atom_sites_Cartn_tran_matrix_33 46.27 ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _diffrn_reflns_class_number _category 'diffrn_reflns_class' _definition ; The total number of measured intensities for each reflection class, excluding the systematic absences arising from centring translations. ; _enumeration_range 0: _list yes _list_reference '_diffrn_reflns_class_code' _name '_diffrn_reflns_class_number' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _publ_contact_author_phone _category publ _definition ; Telephone number of the author submitting the manuscript and data block. The recommended style includes the international dialing prefix, the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefixes in parentheses is no longer recommended. ; _list no _name '_publ_contact_author_phone' _type char _type_conditions none loop_ _example 12(34)9477330 12()349477330 12(34)9477330x5543 _journal_coden_Cambridge _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_coden_Cambridge' _type char _type_conditions none _diffrn_refln_scan_rate _category 'diffrn_refln' _definition ; The rate of scanning a reflection to measure the intensity in degrees per minute. ; _enumeration_range 0.0: _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_scan_rate' _type numb _type_conditions none _units deg/min _units_detail 'degrees per minute' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _exptl_absorpt_correction_type _category exptl _definition ; The absorption correction type and method. The value 'empirical' should NOT be used unless no more detailed information is available. ; _list no _name '_exptl_absorpt_correction_type' _type char _type_conditions none loop_ _enumeration _enumeration_detail analytical 'analytical from crystal shape' cylinder cylindrical empirical 'empirical from intensities' gaussian 'Gaussian from crystal shape' integration 'integration from crystal shape' multi-scan 'symmetry-related measurements' none 'no absorption correction applied' numerical 'numerical from crystal shape' psi-scan 'psi-scan corrections' refdelf 'refined from delta-F' sphere spherical _diffrn_orient_matrix_UB_32 _category 'diffrn_orient_matrix' _definition ; The elements of the diffractometer orientation matrix. These define the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See _diffrn_orient_matrix_type. ; _list no _name '_diffrn_orient_matrix_UB_32' _type numb _type_conditions none _cell_reciprocal_length_a _category cell _definition ; The reciprocal cell lengths in inverse Angstroms. These are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M.J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; _enumeration_range 0.0: _list no _name '_cell_reciprocal_length_a' _type numb _type_conditions esd _units A^-1^ _units_detail 'reciprocal angstroms' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _cell_reciprocal_length_c _category cell _definition ; The reciprocal cell lengths in inverse Angstroms. These are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M.J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; _enumeration_range 0.0: _list no _name '_cell_reciprocal_length_c' _type numb _type_conditions esd _units A^-1^ _units_detail 'reciprocal angstroms' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _reflns_class_number_total _category 'reflns_class' _definition ; For each reflection class, the total number of reflections in the _refln_ list (not the _diffrn_refln_ list). It may include Friedel equivalent reflections (i.e. those which are symmetry equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. The special characteristics of the reflections included in the _refln_ list should be given in the item _reflns_special_details ; _enumeration_range 0.0: _list yes _list_reference '_reflns_class_code' _name '_reflns_class_number_total' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _refln_d_spacing _category refln _definition ; The d spacing in angstroms for this reflection. It is related to the (sin theta)/lambda value by the expression _refln_d_spacing = 2/(_refln_sint/lambda) ; _enumeration_range 0.0: _list yes _list_reference '_refln_index_' _name '_refln_d_spacing' _type numb _type_conditions none _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _citation_coordinate_linkage _category citation _definition ; _citation_coordinate_linkage states whether or not this citation is concerned with precisely the set of coordinates given in the data block. If, for instance, the publication described the same structure, but the coordinates had undergone further refinement prior to creation of the data block, the value of this data item would be 'no'. ; _list yes _list_reference '_citation_id' _name '_citation_coordinate_linkage' _type char _type_conditions none loop_ _enumeration _enumeration_detail no 'citation unrelated to current coordinates' n 'abbreviation for "no"' yes 'citation related to current coordinates' y 'abbreviation for "yes"' _publ_manuscript_creation _category publ _definition ; A description of the wordprocessor package and computer used to create the word processed manuscript stored as _publ_manuscript_processed. ; _example 'Tex file created by FrameMaker on a Sun 3/280' _list no _name '_publ_manuscript_creation' _type char _type_conditions none _refln_F_squared_calc _category refln _definition ; Calculated, measured and estimated standard uncertainty (derived from measurement) of the squared structure factors (in electrons squared for X-ray diffraction). ; _list yes _list_reference '_refln_index_' _name '_refln_F_squared_calc' _type numb _type_conditions none _publ_contact_author_email _category publ _definition 'Email address in a form recognisable to international networks.' _list no _name '_publ_contact_author_email' _type char _type_conditions none loop_ _example name@host.domain.country bm@iucr.org _reflns_shell_Rmerge_I_obs _category 'reflns_shell' _definition ; The value of Rmerge(I) for reflections classified as 'observed' (see _reflns_observed_criterion) in a given shell. sum~i~ ( sum~j~ | I~j~ - | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; _enumeration_range 0.0: _list yes _name '_reflns_shell_Rmerge_I_obs' _related_function replace _related_item '_reflns_shell_Rmerge_I_obs' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _audit_contact_author_name _category 'audit_contact_author' _definition ; The name of the author of the data block to whom correspondence should be addressed. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; _list no _name '_audit_contact_author_name' _type char _type_conditions none loop_ _example 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' 'M\"uller, H.A.' 'Ross II, C.R.' _refln_intensity_sigma _category refln _definition ; The calculated, measured and standard uncertainty (derived from measurement) of the intensity, in the measured units. ; _list yes _list_reference '_refln_index_' _name '_refln_intensity_sigma' _type numb _type_conditions none _journal_techeditor_code _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_techeditor_code' _type char _type_conditions none _publ_author_name _category 'publ_author' _definition ; The name of a publication author. If there are multiple authors they will be looped with _publ_author_address. The family name(s), followed by a comma and including any dynastic components, precedes the first names or initials. ; _list both _list_mandatory yes _name '_publ_author_name' _type char _type_conditions none loop_ _example 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' 'M\"uller, H.A.' 'Ross II, C.R.' _atom_site_U_iso_or_equiv _category 'atom_site' _definition ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated from anisotropic atomic displacement parameters. U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~ a~j~)] a = the real-space cell lengths a* = the reciprocal-space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. ; _enumeration_range 0.0: _list yes _list_reference '_atom_site_label' _name '_atom_site_U_iso_or_equiv' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' loop_ _related_function _related_item alternate '_atom_site_U_equiv_geom_mean' conversion '_atom_site_B_iso_or_equiv' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _reflns_shell_percent_possible_obs _category 'reflns_shell' _definition ; The percentage of geometrically possible reflections represented by reflections classified as 'observed' (see _reflns_observed_criterion) measured for this resolution shell. ; _enumeration_range 0.0:100.0 _list yes _name '_reflns_shell_percent_possible_obs' _related_function replace _related_item '_reflns_shell_percent_possible_gt' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 100.0 100.0 100.0 0.0 0.0 0.0 _journal_index_type _category 'journal_index' _definition 'Indexing terms supplied by journals staff.' _list no _name '_journal_index_type' _type char _type_conditions none _chemical_temperature_decomposition _category chemical _definition 'The temperature in kelvins at which a solid decomposes. ' _enumeration_range 0.0: _example 350 _list no _name '_chemical_temperature_decomposition' _type numb _type_conditions esd _units K _units_detail kelvin loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _refine_ls_shift/esd_mean _category refine _definition ; The average ratio of the final least-squares parameter shift divided by the final standard uncertainty (s.u., formerly described as estimated standard deviation, e.s.d.). ; _enumeration_range 0.0: _list no _name '_refine_ls_shift/esd_mean' _related_function replace _related_item '_refine_ls_shift/su_mean' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _reflns_shell_meanI_over_uI_all _category 'reflns_shell' _definition ; The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in the resolution shell. ; _list yes _name '_reflns_shell_meanI_over_uI_all' _related_function alternate _related_item '_reflns_shell_meanI_over_sigI_all' _type numb _type_conditions none _reflns_shell_number_unique_obs _category 'reflns_shell' _definition ; The total number of reflections classified as 'observed' (see _reflns_observed_criterion) resulting from merging measured symmetry-equivalent reflections for this resolution shell. ; _enumeration_range 0: _list yes _name '_reflns_shell_number_unique_obs' _related_function replace _related_item '_reflns_shell_number_unique_gt' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _journal_index_subterm _category 'journal_index' _definition 'Indexing terms supplied by journals staff.' _list no _name '_journal_index_subterm' _type char _type_conditions none _reflns_scale_[] _category 'category_overview' _category.id 'reflns_scale' _definition ; Data items in the REFLNS_SCALE category record details about the structure factor scales. They are referenced from within the REFLN list through _refln_scale_group_code. ; _list no _name '_reflns_scale_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _reflns_scale_group_code _reflns_scale_meas_F 1 .895447 ; ; Example 1 - based on standard test data set p6122 of the Xtal distribution [Hall, King & Stewart (1995). Xtal3.4 User's Manual. Univ. Western Australia] ; loop_ _category_mandatory.name '_reflns_scale_group_code' _atom_sites_fract_tran_vector_1 _category 'atom_sites' _definition ; Elements of a 3 x 1 translation vector used in the transformation of Cartesian coordinates in the ATOM_SITES category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. x' |11 12 13| x | 1 | ( y' ) fractional = |21 22 23| ( y ) Cartesian + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_fract_tran_vector_1' _type numb _type_conditions none _atom_sites_fract_tran_vector_2 _category 'atom_sites' _definition ; Elements of a 3 x 1 translation vector used in the transformation of Cartesian coordinates in the ATOM_SITES category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. x' |11 12 13| x | 1 | ( y' ) fractional = |21 22 23| ( y ) Cartesian + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_fract_tran_vector_2' _type numb _type_conditions none _atom_sites_fract_tran_vector_3 _category 'atom_sites' _definition ; Elements of a 3 x 1 translation vector used in the transformation of Cartesian coordinates in the ATOM_SITES category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. x' |11 12 13| x | 1 | ( y' ) fractional = |21 22 23| ( y ) Cartesian + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_fract_tran_vector_3' _type numb _type_conditions none _chemical_properties_physical _category chemical _definition 'A free description of the physical properties of the material.' _list no _name '_chemical_properties_physical' _type char _type_conditions none loop_ _example air-sensitive moisture-sensitive hygroscopic deliquescent oxygen-sensitive photo-sensitive pyrophoric semiconductor 'ferromagnetic at low temperature' 'paramagnetic and thermochromic' _diffrn_orient_refln_index_k _category 'diffrn_orient_refln' _definition ; The indices of a reflection used to define the orientation matrix. See _diffrn_orient_matrix_. ; _list yes _list_mandatory yes _name '_diffrn_orient_refln_index_k' _type numb _type_conditions none _diffrn_orient_refln_index_h _category 'diffrn_orient_refln' _definition ; The indices of a reflection used to define the orientation matrix. See _diffrn_orient_matrix_. ; _list yes _list_mandatory yes _name '_diffrn_orient_refln_index_h' _type numb _type_conditions none _atom_sites_solution_hydrogens _category 'atom_sites' _definition ; Codes which identify the methods used to locate the initial atomic sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogens were located. ; _list no _name '_atom_sites_solution_hydrogens' _type char _type_conditions none loop_ _enumeration _enumeration_detail difmap 'difference Fourier map' vecmap 'real-space vector search' heavy 'heavy-atom method' direct 'structure-invariant direct methods' geom 'inferred from neighbouring sites' disper 'anomalous-dispersion techniques' isomor 'isomorphous structure methods' _journal_coeditor_code _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_coeditor_code' _type char _type_conditions none _publ_contact_author _category publ _definition ; The name and address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. It is preferable to use the separate data items _publ_contact_author_name and _publ_contact_author_address. ; _list no _name '_publ_contact_author' _type char _type_conditions none loop_ _example ; Professor George Ferguson Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1 ; _publ_author_[] _category 'category_overview' _category.id 'publ_author' _definition ; Data items in the PUBL_AUTHOR category record details of the authors of a manuscript submitted for publication. ; _list no _name '_publ_author_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _publ_author_name _publ_author_address 'Willis, Anthony C.' ; Research School of Chemistry Australian National University GPO Box 4 Canberra, ACT Australia 2601 ; ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; loop_ _category_mandatory.name '_publ_author_name' _refine_special_details _category refine _definition 'Description of special aspects of the refinement process.' _list no _name '_refine_special_details' _type char _type_conditions none _diffrn_refln_angle_chi _category 'diffrn_refln' _definition ; The diffractometer angles in degrees of a reflection. These correspond to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_angle_chi' _type numb _type_conditions none _units deg _units_detail degrees _publ_section_abstract _category publ _definition ; The sections of a manuscript if submitted in parts. As an alternative see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _list no _name '_publ_section_abstract' _type char _type_conditions none _cell_formula_units_Z _category cell _definition ; The number of the formula units in the unit cell as specified by _chemical_formula_structural, _chemical_formula_moiety or _chemical_formula_sum. ; _enumeration_range 1: _list no _name '_cell_formula_units_Z' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _exptl_crystal_density_meas_temp_gt _category 'exptl_crystal' _definition ; Temperature in kelvins above which (*_gt) or below which (*_lt) _exptl_crystal_density_meas was determined. These items should not be used for reporting new work where the correct temperature of measurement should be given. They are intended for use in reporting information stored in databases or archives which would be misleading if reported under _exptl_crystal_density_meas_temp. ; _enumeration_range 0.0: _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_density_meas_temp_gt' _related_function alternate _related_item '_exptl_crystal_density_meas_temp' _type numb _type_conditions none _units K _units_detail kelvin loop_ _example _example_detail '_exptl_crystal_density_meas_temp_lt 300' ; The density was measured at some unspecified temperature below room temperature. ; loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_reflns_transf_matrix_22 _category 'diffrn_reflns' _definition ; Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln_index_h, *_k, *_l into the _refln_index_h, *_k, *_l indices. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33| ; _list no _name '_diffrn_reflns_transf_matrix_22' _type numb _type_conditions none _diffrn_reflns_transf_matrix_23 _category 'diffrn_reflns' _definition ; Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln_index_h, *_k, *_l into the _refln_index_h, *_k, *_l indices. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33| ; _list no _name '_diffrn_reflns_transf_matrix_23' _type numb _type_conditions none _diffrn_reflns_transf_matrix_21 _category 'diffrn_reflns' _definition ; Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln_index_h, *_k, *_l into the _refln_index_h, *_k, *_l indices. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33| ; _list no _name '_diffrn_reflns_transf_matrix_21' _type numb _type_conditions none _refln_observed_status _category refln _definition ; Classification of a reflection so as to indicate its status with respect to inclusion in refinement and calculation of R factors. ; _enumeration_default o _list yes _list_reference '_refln_index_' _name '_refln_observed_status' _related_function replace _related_item '_refln_include_status' _type char _type_conditions none loop_ _enumeration _enumeration_detail o ; satisfies _refine_ls_d_res_high satisfies _refine_ls_d_res_low observed by _reflns_observed_criterion ; < ; satisfies _refine_ls_d_res_high satisfies _refine_ls_d_res_low unobserved by _reflns_observed_criterion ; - 'systematically absent reflection' x 'unreliable measurement -- not used' h 'does not satisfy _refine_ls_d_res_high' l 'does not satisfy _refine_ls_d_res_low' _publ_section_discussion _category publ _definition ; The sections of a manuscript if submitted in parts. As an alternative see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _list no _name '_publ_section_discussion' _type char _type_conditions none _diffrn_standards_[] _category 'category_overview' _category.id 'diffrn_standards' _definition ; Data items in the DIFFRN_STANDARDS category record details about the set of standard reflections used to monitor intensity stability during measurement of diffraction intensities. Note that these records describe properties common to the set of standard reflections, not the standard reflections themselves. ; _list no _name '_diffrn_standards_[]' _type null _type_conditions none loop_ _example _example_detail ; _diffrn_standards_number 3 _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; _atom_sites_Cartn_tran_vector_1 _category 'atom_sites' _definition ; Elements of a 3 x 1 translation vector used in the transformation of fractional coordinates in the ATOM_SITES category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| ( y ) fractional + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_Cartn_tran_vector_1' _type numb _type_conditions none _atom_sites_Cartn_tran_vector_2 _category 'atom_sites' _definition ; Elements of a 3 x 1 translation vector used in the transformation of fractional coordinates in the ATOM_SITES category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| ( y ) fractional + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_Cartn_tran_vector_2' _type numb _type_conditions none _atom_sites_Cartn_tran_vector_3 _category 'atom_sites' _definition ; Elements of a 3 x 1 translation vector used in the transformation of fractional coordinates in the ATOM_SITES category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| ( y ) fractional + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_Cartn_tran_vector_3' _type numb _type_conditions none _refine_ls_R_Fsqd_factor _category refine _definition ; Residual factor R(Fsqd), calculated on the squared amplitudes of the observed and calculated structure factors, for significantly intense reflections (satisfying _reflns_threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; _enumeration_range 0.0: _list no _name '_refine_ls_R_Fsqd_factor' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _database_code_NBS _category database _definition ; The codes are assigned by databases: Chemical Abstracts; Cambridge Structural (organic and metal-organic compounds); Inorganic Crystal Structure; Metals Data File (metal structures); NBS (NIST) Crystal Data Database (lattice parameters); Protein Data Bank; and the Powder Diffraction File (JCPDS/ICDD). ; _list no _name '_database_code_NBS' _type char _type_conditions none _refine_diff_density_rms _category refine _definition ; The largest, smallest and root-mean-square-deviation, in electrons per angstrom cubed, of the final difference electron density. The *_rms value is measured with respect to the arithmetic mean density, and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of *_min and *_max values, and also for defining suitable contour levels. ; _list no _name '_refine_diff_density_rms' _type numb _type_conditions esd _units 'e_A^-3^' _units_detail 'electrons per cubic angstrom' _citation_id _category citation _definition ; The value of _citation_id must uniquely identify a record in the _citation_ list. The _citation_id 'primary' should be used to indicate the citation that the author(s) consider to be the most pertinent to the contents of the data block. Note that this item need not be a number; it can be any unique identifier. ; _list yes _list_mandatory yes _name '_citation_id' _type char _type_conditions none loop_ _list_link_child '_citation_author_citation_id' '_citation_editor_citation_id' loop_ _example primary 1 2 3 _atom_site_aniso_U_11 _category 'atom_site' _definition ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. ; _list yes _list_reference '_atom_site_aniso_label' _name '_atom_site_aniso_U_11' _related_function conversion _related_item '_atom_site_aniso_B_' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' _atom_site_aniso_U_12 _category 'atom_site' _definition ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. ; _list yes _list_reference '_atom_site_aniso_label' _name '_atom_site_aniso_U_12' _related_function conversion _related_item '_atom_site_aniso_B_' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' _atom_site_aniso_U_13 _category 'atom_site' _definition ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. ; _list yes _list_reference '_atom_site_aniso_label' _name '_atom_site_aniso_U_13' _related_function conversion _related_item '_atom_site_aniso_B_' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' _reflns_limit_k_min _category reflns _definition ; Miller indices limits for the reported reflections. These need not be the same as the _diffrn_reflns_limit_ values. ; _list no _name '_reflns_limit_k_min' _type numb _type_conditions none _geom_bond_publ_flag _category 'geom_bond' _definition ; This code signals if the bond distance is referred to in a publication or should be placed in a list of significant bond distances. ; _enumeration_default no _list yes _list_reference '_geom_bond_atom_site_label_' _name '_geom_bond_publ_flag' _type char _type_conditions none loop_ _enumeration _enumeration_detail no 'do not include bond in special list' n 'abbreviation for "no"' yes 'do include bond in special list' y 'abbreviation for "yes"' _diffrn_measurement_specimen_support _category 'diffrn_measurement' _definition ; The physical device used to support the crystal during data collection. ; _list no _name '_diffrn_measurement_specimen_support' _type char _type_conditions none loop_ _example 'glass capillary' 'quartz capillary' fiber 'metal loop' _refine_ls_number_parameters _category refine _definition ; The number of parameters refined in the least-squares process. If possible this number should include some contribution from the restrained parameters. The restrained parameters are distinct from the constrained parameters (where one or more parameters are linearly dependent on the refined value of another). Least-squares restraints often depend on geometry or energy considerations and this makes their direct contribution to this number, and to the goodness-of-fit calculation, difficult to assess. ; _enumeration_range 0: _list no _name '_refine_ls_number_parameters' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _valence_param_details _category 'valence_param' _definition 'Details or comments on the bond valence parameters.' _list yes _list_reference '_valence_param_id' _name '_valence_param_details' _type char _type_conditions none _reflns_class_[] _category 'category_overview' _category.id 'reflns_class' _definition ; Data items in the REFLNS_CLASS category record details, for each reflection class, about the reflections used to determine the structural parameters. ; _list no _name '_reflns_class_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _reflns_class_number_gt _reflns_class_code 584 'Main' 226 'Sat1' 50 'Sat2' ; ; Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. ; _geom_hbond_distance_DA _category 'geom_hbond' _definition ; Distances in angstroms between the donor and hydrogen (*_DH), hydrogen and acceptor (*_HA) and donor and acceptor (*_DA) sites in a hydrogen bond. ; _enumeration_range 0.0: _list yes _list_reference '_geom_hbond_atom_site_label_' _name '_geom_hbond_distance_DA' _type numb _type_conditions esd _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _exptl_crystal_face_perp_dist _category 'exptl_crystal_face' _definition ; The perpendicular distance in millimetres of the face to the centre of rotation of the crystal. ; _enumeration_range 0.0: _list yes _list_reference '_exptl_crystal_face_index_' _name '_exptl_crystal_face_perp_dist' _type numb _type_conditions none _units mm _units_detail millimetres loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _audit_conform_dict_location _category 'audit_conform' _definition ; A file name or uniform resource locator (URL) where the conformant dictionary resides. ; _list both _list_reference '_audit_conform_dict_name' _name '_audit_conform_dict_location' _type char _type_conditions none _geom_angle_atom_site_label_2 _category 'geom_angle' _definition ; The labels of the three atom sites which define the angle specified by _geom_angle. These must match labels specified as _atom_site_label in the atom list. Label 2 identifies the site at the apex of the angle. ; _list yes _list_link_parent '_atom_site_label' _list_mandatory yes _name '_geom_angle_atom_site_label_2' _type char _type_conditions none _geom_angle_atom_site_label_3 _category 'geom_angle' _definition ; The labels of the three atom sites which define the angle specified by _geom_angle. These must match labels specified as _atom_site_label in the atom list. Label 2 identifies the site at the apex of the angle. ; _list yes _list_link_parent '_atom_site_label' _list_mandatory yes _name '_geom_angle_atom_site_label_3' _type char _type_conditions none _geom_angle_atom_site_label_1 _category 'geom_angle' _definition ; The labels of the three atom sites which define the angle specified by _geom_angle. These must match labels specified as _atom_site_label in the atom list. Label 2 identifies the site at the apex of the angle. ; _list yes _list_link_parent '_atom_site_label' _list_mandatory yes _name '_geom_angle_atom_site_label_1' _type char _type_conditions none _exptl_crystal_face_index_h _category 'exptl_crystal_face' _definition ; Miller indices of the crystal face associated with the value _exptl_crystal_face_perp_dist. ; _list yes _list_mandatory yes _name '_exptl_crystal_face_index_h' _type numb _type_conditions none _atom_site_refinement_flags_occupancy _category 'atom_site' _definition ; A code which indicates that refinement restraints or constraints were applied to the occupancy of this site. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_refinement_flags_occupancy' _related_function alternate _related_item '_atom_site_refinement_flags_posn' _type char _type_conditions none loop_ _enumeration _enumeration_detail . 'no constraints on site occupancy parameters' P 'site occupancy constraint' _chemical_conn_atom_[] _category 'category_overview' _category.id 'chemical_conn_atom' _definition ; Data items in the _chemical_conn_atom_ and _chemical_conn_bond_ categories record details about the 2D chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The _chemical_conn_atom_ data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide they must also contain symmetry-generated atoms, so that the _chemical_conn_atom_ and _chemical_conn_bond_ data items will always describe a complete chemical entity. ; _list no _name '_chemical_conn_atom_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _chemical_conn_atom_number _chemical_conn_atom_type_symbol _chemical_conn_atom_display_x _chemical_conn_atom_display_y _chemical_conn_atom_NCA _chemical_conn_atom_NH 1 S .39 .81 1 0 2 S .39 .96 2 0 3 N .14 .88 3 0 4 C .33 .88 3 0 5 C .11 .96 2 2 6 C .03 .96 2 2 7 C .03 .80 2 2 8 C .11 .80 2 2 9 S .54 .81 1 0 10 S .54 .96 2 0 11 N .80 .88 3 0 12 C .60 .88 3 0 13 C .84 .96 2 2 14 C .91 .96 2 2 15 C .91 .80 2 2 16 C .84 .80 2 2 ; ; Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [(1996). Acta Cryst. C52, 951-953]. ; loop_ _category_mandatory.name '_chemical_conn_atom_type_symbol' _journal_coeditor_name _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_coeditor_name' _type char _type_conditions none _symmetry_space_group_name_H-M _category symmetry _definition ; Hermann-Mauguin space-group symbol. Note that the H-M symbol does not necessarily contain complete information about the symmetry and the space-group origin. If used always supply the FULL symbol from International Tables for Crystallography, Vol. A (1987) and indicate the origin and the setting if it is not implicit. If there is any doubt that the equivalent positions can be uniquely deduced from this symbol specify the _symmetry_equiv_pos_as_xyz or *_Hall data items as well. Leave spaces between symbols referring to different axes. ; _list no _name '_symmetry_space_group_name_H-M' _related_function replace _related_item '_space_group_name_H-M_alt' _type char _type_conditions none loop_ _example 'P 1 21/m 1' 'P 2/n 2/n 2/n (origin at -1)' 'R -3 2/m' _reflns_limit_h_max _category reflns _definition ; Miller indices limits for the reported reflections. These need not be the same as the _diffrn_reflns_limit_ values. ; _list no _name '_reflns_limit_h_max' _type numb _type_conditions none _publ_author_address _category 'publ_author' _definition ; The address of a publication author. If there is more than one author this will be looped with _publ_author_name. ; _example ; Department Institute Street City and postcode COUNTRY ; _list both _list_reference '_publ_author_name' _name '_publ_author_address' _type char _type_conditions none _diffrn_standards_interval_count _category 'diffrn_standards' _definition ; The number of reflection intensities, or the time in minutes, between the measurement of standard reflection intensities. ; _enumeration_range 0: _list no _name '_diffrn_standards_interval_count' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_source_current _category 'diffrn_source' _definition ; The current in milliamperes at which the radiation source was operated. ; _enumeration_range 0.0: _list no _name '_diffrn_source_current' _type numb _type_conditions none _units mA _units_detail milliamperes loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _journal_techeditor_phone _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_techeditor_phone' _type char _type_conditions none _exptl_crystal_density_meas _category 'exptl_crystal' _definition ; Density values measured using standard chemical and physical methods. The units are megagrams per cubic metre (grams per cubic centimetre). ; _enumeration_range 0.0: _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_density_meas' _type numb _type_conditions esd _units Mgm^-3^ _units_detail 'megagrams per cubic metre' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _audit_author_name _category 'audit_author' _definition ; The name of an author of this data block. If there are multiple authors, _audit_author_name is looped with _audit_author_address. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; _list yes _list_mandatory yes _name '_audit_author_name' _type char _type_conditions none loop_ _example 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' 'M\"uller, H.A.' 'Ross II, C.R.' _atom_site_label_component_3 _category 'atom_site' _definition ; Component 0 is normally a code which matches identically with one of the _atom_type_symbol codes. If this is the case then the rules governing the _atom_type_symbol code apply. If, however, the data item _atom_site_type_symbol is also specified in the atom site list, component 0 need not match this symbol or adhere to any of the _atom_type_symbol rules. Component 1 is referred to as the "atom number". When component 0 is the atom type code, it is used to number the sites with the same atom type. This component code must start with at least one digit which is not followed by a + or - sign (to distinguish it from the component 0 rules). Components 2 to 6 contain the identifier, residue, sequence, asymmetry identifier and alternate codes, respectively. These codes may be composed of any characters except an underline. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_label_component_3' _type char _type_conditions none _space_group_IT_number _category 'space_group' _definition ; The number as assigned in International Tables for Crystallography Vol A, specifying the proper affine class (i.e. the orientation preserving affine class) of space groups (crystallographic space group type) to which the space group belongs. This number defines the space group type but not the coordinate system in which it is expressed. ; _enumeration_range 1:230 _list both _list_reference '_space_group_id' _name '_space_group_IT_number' _related_function alternate _related_item '_symmetry_Int_Tables_number' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 230.0 230.0 230.0 1.0 1.0 1.0 _computing_molecular_graphics _category computing _definition ; Software used in the processing of this data. Give the program or package name and a brief reference. ; _list no _name '_computing_molecular_graphics' _type char _type_conditions none loop_ _example 'CAD-4 (Enraf-Nonius, 1989)' 'DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)' 'FRODO (Jones, 1986), ORTEP (Johnson, 1965)' 'CRYSTALS (Watkin, 1988)' 'SHELX85 (Sheldrick, 1985)' _reflns_class_d_res_low _category 'reflns_class' _definition ; For each reflection class the lowest resolution in angstroms for the interplanar spacing in the reflections used in refinement. This is the largest d value. ; _enumeration_range 0.0: _list yes _list_reference '_reflns_class_code' _name '_reflns_class_d_res_low' _type numb _type_conditions none _units A _units_detail Angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _publ_requested_coeditor_name _category publ _definition ; The name of the Co-editor whom the authors would like to process the submitted manuscript. ; _list no _name '_publ_requested_coeditor_name' _type char _type_conditions none _exptl_[] _category 'category_overview' _category.id exptl _definition ; Data items in the EXPTL category record details about the experimental work prior to the intensity measurement, and about the absorption correction technique employed. ; _list no _name '_exptl_[]' _type null _type_conditions none loop_ _example _example_detail ; _exptl_absorpt_coefficient_mu 0.962 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details 'North, Phillips & Mathews (1968)' _exptl_absorpt_correction_T_min 0.929 _exptl_absorpt_correction_T_max 0.997 ; ; Example 1 - based on a paper by Steiner [(1996). Acta Cryst. C52, 2554-2556]. ; _cell_measurement_wavelength _category cell _definition ; The wavelength in angstroms of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be the same as that given in _diffrn_radiation_wavelength. ; _enumeration_range 0.0: _list no _name '_cell_measurement_wavelength' _type numb _type_conditions none _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_reflns_limit_l_max _category 'diffrn_reflns' _definition ; The limits on the Miller indices of the intensities specified by _diffrn_refln_index_h, *_k, *_l. ; _list no _name '_diffrn_reflns_limit_l_max' _type numb _type_conditions none _diffrn_orient_matrix_UB_21 _category 'diffrn_orient_matrix' _definition ; The elements of the diffractometer orientation matrix. These define the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See _diffrn_orient_matrix_type. ; _list no _name '_diffrn_orient_matrix_UB_21' _type numb _type_conditions none _reflns_Friedel_coverage _category reflns _definition ; The proportion of Friedel related reflections present in the number of the 'independent reflections' specified by the item _reflns_number_total. This proportion is calculated as the ratio: [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry) where, working from the _diffrn_refln_ list, N(Crystal class) is the number of reflections obtained on averaging under the symmetry of the crystal class N(Laue symmetry) is the number of reflections obtained on averaging under the Laue symmetry. Examples: (a) For centrosymmetric structures its value is necessarily equal to 0.0 as the crystal class is identical to the Laue symmetry. (b) For whole-sphere data for a crystal in the space group P1, _reflns_Friedel_coverage is equal to 1.0, as no reflection h k l is equivalent to -h -k -l in the crystal class and all Friedel pairs {h k l; -h -k -l} have been measured. (c) For whole-sphere data in space group Pmm2, the value will be < 1.0 because although reflections h k l and -h -k -l are not equivalent when h k l indices are non-zero, they are when l=0. (d) For a crystal in the group Pmm2 measurements of the two inequivalent octants h >= 0, k >=0, l lead to the same value as in (c), whereas measurements of the two equivalent octants h >= 0, k, l >= 0 will lead to a zero value for _reflns_Friedel_coverage. ; _enumeration_range 0.0:1.0 _list no _name '_reflns_Friedel_coverage' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _diffrn_reflns_limit_h_max _category 'diffrn_reflns' _definition ; The limits on the Miller indices of the intensities specified by _diffrn_refln_index_h, *_k, *_l. ; _list no _name '_diffrn_reflns_limit_h_max' _type numb _type_conditions none _diffrn_radiation_inhomogeneity _category 'diffrn_radiation' _definition ; Half-width in millimetres of the incident beam in the direction perpendicular to the diffraction plane. ; _enumeration_range 0.0: _list no _name '_diffrn_radiation_inhomogeneity' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_standards_scale_sigma _category 'diffrn_standards' _definition ; The standard uncertainty (e.s.d.) of the individual mean standard scales applied to the intensity data. ; _enumeration_range 0.0: _list no _name '_diffrn_standards_scale_sigma' _related_function replace _related_item '_diffrn_standards_scale_u' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _citation_database_id_Medline _category citation _definition ; Accession number used by Medline to categorize a specific bibliographic entry. ; _enumeration_range 1: _example 89064067 _list yes _list_reference '_citation_id' _name '_citation_database_id_Medline' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _citation_page_last _category citation _definition ; The first and last pages of the citation; relevant for both journal articles and book chapters. ; _list yes _list_reference '_citation_id' _name '_citation_page_last' _type char _type_conditions none _diffrn_crystal_treatment _category diffrn _definition ; Remarks about how the crystal was treated prior to intensity measurement. Particularly relevant when intensities were measured at low temperature. ; _list no _name '_diffrn_crystal_treatment' _type char _type_conditions none loop_ _example 'equilibrated in hutch for 24 hours' 'flash frozen in liquid nitrogen' 'slow cooled with direct air stream' _chemical_name_mineral _category chemical _definition ; Mineral name accepted by the International Mineralogical Association. Use only for natural minerals. See also _chemical_compound_source. ; _example chalcopyrite _list no _name '_chemical_name_mineral' _type char _type_conditions none _diffrn_reflns_class_description _category 'diffrn_reflns_class' _definition 'Description of each reflection class.' _list yes _list_reference '_diffrn_reflns_class_code' _name '_diffrn_reflns_class_description' _type char _type_conditions none loop_ _example 'm=1 first order satellites' 'H0L0 common projection reflections' _diffrn_radiation_collimation _category 'diffrn_radiation' _definition 'The collimation or focusing applied to the radiation.' _list no _name '_diffrn_radiation_collimation' _type char _type_conditions none loop_ _example '0.3 mm double-pinhole' '0.5 mm' 'focusing mirrors' _chemical_formula_structural _category 'chemical_formula' _definition ; See _chemical_formula_[] for the rules for writing chemical formulae for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. This formula should correspond to the structure as actually reported, i.e. trace elements not included in atom type and atom site lists should not be included in this formula (see also _chemical_formula_analytical). ; _list no _name '_chemical_formula_structural' _type char _type_conditions none loop_ _example 'Ca ((Cl O3)2 O)2 (H2 O)6' '(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2' _publ_body_contents _category 'publ_body' _definition 'A text section of a submitted paper.' _list yes _list_reference '_publ_body_label' _name '_publ_body_contents' _type char _type_conditions none _diffrn_measurement_device_type _category 'diffrn_measurement' _definition ; The make, model or name of the measurement device (goniometer) used. ; _list no _name '_diffrn_measurement_device_type' _type char _type_conditions none _chemical_formula_analytical _category 'chemical_formula' _definition ; Formula determined by standard chemical analysis including trace elements. See _chemical_formula_[] for rules for writing chemical formulae. Parentheses are used only for standard uncertainties (e.s.d.'s). ; _example 'Fe2.45(2) Ni1.60(3) S4' _list no _name '_chemical_formula_analytical' _type char _type_conditions none _citation_database_id_CSD _category citation _definition ; Identifier ('refcode') of the database record in the Cambridge Structural Database containing details of the cited structure. ; _example LEKKUH _list yes _list_reference '_citation_id' _name '_citation_database_id_CSD' _type char _type_conditions none _symmetry_cell_setting _category symmetry _definition 'The cell settings for this space-group symmetry.' _list no _name '_symmetry_cell_setting' _related_function replace _related_item '_space_group_crystal_system' _type char _type_conditions none loop_ _enumeration triclinic monoclinic orthorhombic tetragonal rhombohedral trigonal hexagonal cubic _diffrn_standard_refln_index_h _category 'diffrn_standard_refln' _definition ; Miller indices of standard reflections used in the diffraction measurement process. ; _list yes _list_mandatory yes _name '_diffrn_standard_refln_index_h' _type numb _type_conditions none _diffrn_standard_refln_index_k _category 'diffrn_standard_refln' _definition ; Miller indices of standard reflections used in the diffraction measurement process. ; _list yes _list_mandatory yes _name '_diffrn_standard_refln_index_k' _type numb _type_conditions none _diffrn_standard_refln_index_l _category 'diffrn_standard_refln' _definition ; Miller indices of standard reflections used in the diffraction measurement process. ; _list yes _list_mandatory yes _name '_diffrn_standard_refln_index_l' _type numb _type_conditions none _refine_ls_R_I_factor _category refine _definition ; Residual factor R(I) for significantly intense reflections (satisfying _reflns_threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements of powder data, where it is referred to as R~B~ or R~Bragg~. sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the specified reflections ; _enumeration_range 0.0: _list no _name '_refine_ls_R_I_factor' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _journal_coeditor_email _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_coeditor_email' _type char _type_conditions none _geom_bond_valence _category 'geom_bond' _definition 'The bond valence calculated from _geom_bond_distance ' _list yes _list_reference '_geom_bond_atom_site_label_' _name '_geom_bond_valence' _type numb _type_conditions none _citation_abstract _category citation _definition ; Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information. ; _list yes _list_reference '_citation_id' _name '_citation_abstract' _type char _type_conditions none _chemical_compound_source _category chemical _definition ; Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product. ; _list no _name '_chemical_compound_source' _type char _type_conditions none loop_ _example 'From Norilsk (USSR)' 'Extracted from the bark of Cinchona Naturalis' _refln_index_l _category refln _definition ; Miller indices of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category. ; _list yes _list_mandatory yes _name '_refln_index_l' _type numb _type_conditions none _geom_angle _category 'geom_angle' _definition ; Angle in degrees defined by the three sites _geom_angle_atom_site_label_1, *_2 and *_3. Site at *_2 is at the apex of the angle. ; _list yes _list_reference '_geom_angle_atom_site_label_' _name '_geom_angle' _type numb _type_conditions esd _units deg _units_detail degrees _refln_index_k _category refln _definition ; Miller indices of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category. ; _list yes _list_mandatory yes _name '_refln_index_k' _type numb _type_conditions none _refln_index_h _category refln _definition ; Miller indices of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category. ; _list yes _list_mandatory yes _name '_refln_index_h' _type numb _type_conditions none _diffrn_attenuator_scale _category 'diffrn_attenuator' _definition ; The scale factor applied when an intensity measurement is reduced by an attenuator identified by _diffrn_attenuator_code. This scale must be multiplied by the measured intensity to convert it to the same scale as unattenuated intensities. ; _enumeration_range 1.0: _list yes _list_reference '_diffrn_attenuator_code' _name '_diffrn_attenuator_scale' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _publ_manuscript_text _category publ _definition ; The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text. ; _list no _name '_publ_manuscript_text' _type char _type_conditions none _chemical_melting_point_gt _category chemical _definition ; A temperature in kelvins below which (*_lt) or above which (*_gt) the melting point, the temperature at which a crystalline solid changes to a liquid, lies. These items allow a range of temperatures to be given. _chemical_melting_point should always be used in preference to these items whenever possible. ; _enumeration_range 0.0: _list no _name '_chemical_melting_point_gt' _related_function alternate _related_item '_chemical_melting_point' _type numb _type_conditions none _units K _units_detail kelvin loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _space_group_id _category 'space_group' _definition 'This is an identifier needed if _space_group_ items are looped.' _list yes _list_link_child '_space_group_symop_sg_id' _list_mandatory yes _name '_space_group_id' _type char _type_conditions none _cell_angle_alpha _category cell _definition ; Unit-cell angles in degrees of the reported structure. The values of _refln_index_h, *_k, *_l must correspond to the cell defined by these values and _cell_length_a, *_b and *_c. The values of _diffrn_refln_index_h, *_k, *_l may not correspond to these values if a cell transformation took place following the measurement of diffraction intensities. See also _diffrn_reflns_transf_matrix_. ; _enumeration_default 90.0 _enumeration_range 0.0:180.0 _list no _name '_cell_angle_alpha' _type numb _type_conditions esd _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _publ_section_synopsis _category publ _definition ; The sections of a manuscript if submitted in parts. As an alternative see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _list no _name '_publ_section_synopsis' _type char _type_conditions none _diffrn_radiation_[] _category 'category_overview' _category.id 'diffrn_radiation' _definition ; Data items in the DIFFRN_RADIATION category describe the radiation used in measuring diffraction intensities, its collimation and monochromatisation before the sample. Post-sample treatment of the beam is described by data items in the DIFFRN_DETECTOR category. ; _list no _name '_diffrn_radiation_[]' _type null _type_conditions none loop_ _example _example_detail ; _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_monochromator 'graphite' ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; _chemical_temperature_sublimation_lt _category chemical _definition ; A temperature in kelvins below which (*_lt) or above which (*_gt) the solid is known to sublime. These items allow a range of temperatures to be given. _chemical_temperature_sublimation should always be used in preference to these items whenever possible. ; _enumeration_range 0.0: _example 350 _list no _name '_chemical_temperature_sublimation_lt' _related_function alternate _related_item '_chemical_temperature_sublimation' _type numb _type_conditions none _units K _units_detail kelvin loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _reflns_class_R_Fsqd_factor _category 'reflns_class' _definition ; For each reflection class, the residual factor R(F^2^) calculated on the squared amplitudes of the observed and calculated structure factors, for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns_threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class_d_res_high and _reflns_class_d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. ; _enumeration_range 0.0: _list yes _list_reference '_reflns_class_code' _name '_reflns_class_R_Fsqd_factor' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _refln_scale_group_code _category refln _definition ; Code identifying the structure-factor scale. This code must correspond to one of the _reflns_scale_group_code values. ; _list yes _list_link_parent '_reflns_scale_group_code' _list_reference '_refln_index_' _name '_refln_scale_group_code' _type char _type_conditions none loop_ _example 1 2 3 s1 A B c1 c2 c3 _atom_type_scat_Cromer_Mann_a1 _category 'atom_type' _definition ; The Cromer-Mann scattering-factor coefficients used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5 ; _list yes _list_reference '_atom_type_symbol' _name '_atom_type_scat_Cromer_Mann_a1' _type numb _type_conditions none _exptl_crystal_size_length _category 'exptl_crystal' _definition ; The maximum, medial and minimum dimensions in millimetres of the crystal. If the crystal is a sphere then the *_rad item is its radius. If the crystal is a cylinder then the *_rad item is its radius and the *_length item is its length. These may appear in a list with _exptl_crystal_id if multiple crystals are used in the experiment. ; _enumeration_range 0.0: _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_size_length' _type numb _type_conditions none _units mm _units_detail millimetres loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _cell_angle_gamma _category cell _definition ; Unit-cell angles in degrees of the reported structure. The values of _refln_index_h, *_k, *_l must correspond to the cell defined by these values and _cell_length_a, *_b and *_c. The values of _diffrn_refln_index_h, *_k, *_l may not correspond to these values if a cell transformation took place following the measurement of diffraction intensities. See also _diffrn_reflns_transf_matrix_. ; _enumeration_default 90.0 _enumeration_range 0.0:180.0 _list no _name '_cell_angle_gamma' _type numb _type_conditions esd _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _atom_type_oxidation_number _category 'atom_type' _definition 'Formal oxidation state of this atom type in the structure.' _enumeration_default 0 _enumeration_range -8:8 _list yes _list_reference '_atom_type_symbol' _name '_atom_type_oxidation_number' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 8.0 8.0 8.0 -8.0 -8.0 -8.0 _diffrn_reflns_class_[] _category 'category_overview' _category.id 'diffrn_reflns_class' _definition ; Data items in the DIFFRN_REFLNS_CLASS category record details about the classes of reflections measured in the diffraction experiment. ; _list no _name '_diffrn_reflns_class_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _diffrn_reflns_class_number _diffrn_reflns_class_d_res_high _diffrn_reflns_class_d_res_low _diffrn_reflns_class_av_R_eq _diffrn_reflns_class_code _diffrn_reflns_class_description 1580 0.551 6.136 0.015 'Main' 'm=0; main reflections' 1045 0.551 6.136 0.010 'Sat1' 'm=1; first-order satellites' ; ; Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. Each reflection class is defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. ; loop_ _category_mandatory.name '_diffrn_reflns_class_code' _publ_body_title _category 'publ_body' _definition 'Title of the associated section of text.' _list yes _list_reference '_publ_body_label' _name '_publ_body_title' _type char _type_conditions none _computing_data_reduction _category computing _definition ; Software used in the processing of this data. Give the program or package name and a brief reference. ; _list no _name '_computing_data_reduction' _type char _type_conditions none loop_ _example 'CAD-4 (Enraf-Nonius, 1989)' 'DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)' 'FRODO (Jones, 1986), ORTEP (Johnson, 1965)' 'CRYSTALS (Watkin, 1988)' 'SHELX85 (Sheldrick, 1985)' _reflns_shell_number_unique_gt _category 'reflns_shell' _definition ; The total number of significantly intense reflections (see _reflns_threshold_expression) resulting from merging measured symmetry-equivalent reflections for this resolution shell. ; _enumeration_range 0: _list yes _name '_reflns_shell_number_unique_gt' _related_function alternate _related_item '_reflns_shell_number_unique_obs' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _atom_site_aniso_B_33 _category 'atom_site' _definition ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _list yes _list_reference '_atom_site_aniso_label' _name '_atom_site_aniso_B_33' _related_function conversion _related_item '_atom_site_aniso_U_' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' _diffrn_orient_refln_angle_chi _category 'diffrn_orient_refln' _definition ; Diffractometer angles in degrees of a reflection used to define the orientation matrix. See _diffrn_orient_matrix_UB_ and _diffrn_orient_refln_index_h, *_k and *_l. ; _list yes _list_reference '_diffrn_orient_refln_index_' _name '_diffrn_orient_refln_angle_chi' _type numb _type_conditions none _units deg _units_detail degrees _diffrn_radiation_wavelength_[] _category 'category_overview' _category.id 'diffrn_radiation_wavelength' _definition ; Data items in the DIFFRN_RADIATION_WAVELENGTH category describe the wavelength of the radiation used in measuring diffraction intensities. Items may be looped to identify and assign weights to distinct wavelength components from a polychromatic beam. ; _list no _name '_diffrn_radiation_wavelength_[]' _type null _type_conditions none loop_ _example _example_detail '_diffrn_radiation_wavelength 1.5418' ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; loop_ _category_mandatory.name '_diffrn_radiation_wavelength_id' _exptl_crystal_face_diffr_psi _category 'exptl_crystal_face' _definition ; The goniometer angle settings in degrees when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer). ; _list yes _list_reference '_exptl_crystal_face_index_' _name '_exptl_crystal_face_diffr_psi' _type numb _type_conditions none _units deg _units_detail degrees _atom_type_scat_Cromer_Mann_a4 _category 'atom_type' _definition ; The Cromer-Mann scattering-factor coefficients used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5 ; _list yes _list_reference '_atom_type_symbol' _name '_atom_type_scat_Cromer_Mann_a4' _type numb _type_conditions none _atom_site_calc_attached_atom _category 'atom_site' _definition ; The _atom_site_label of the atom site to which the 'geometry- calculated' atom site is attached. ; _enumeration_default . _list yes _list_reference '_atom_site_label' _name '_atom_site_calc_attached_atom' _type char _type_conditions none _cell_measurement_temperature _category cell _definition ; The temperature in kelvins at which the unit-cell parameters were measured (not the temperature of synthesis). ; _enumeration_range 0.0: _list no _name '_cell_measurement_temperature' _type numb _type_conditions esd _units K _units_detail kelvin loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_refln_[] _category 'category_overview' _category.id 'diffrn_refln' _definition ; Data items in the DIFFRN_REFLN category record details about the intensities measured in the diffraction experiment. The DIFFRN_REFLN data items refer to individual intensity measurements, and must be included in looped lists. (The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements. The DIFFRN_REFLNS data items are not looped.) ; _list no _name '_diffrn_refln_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_angle_chi _diffrn_refln_scan_rate _diffrn_refln_counts_bg_1 _diffrn_refln_counts_total _diffrn_refln_counts_bg_2 _diffrn_refln_angle_theta _diffrn_refln_angle_phi _diffrn_refln_angle_omega _diffrn_refln_angle_kappa _diffrn_refln_scan_width _diffrn_refln_elapsed_time 0 0 -16 0. 4.12 28 127 36 33.157 -75.846 16.404 50.170 1.516 19.43 0 0 -15 0. 4.12 38 143 28 30.847 -75.846 14.094 50.170 1.516 19.82 0 0 -14 0. 1.03 142 742 130 28.592 -75.846 11.839 50.170 1.516 21.32 0 0 -13 0. 4.12 26 120 37 26.384 -75.846 9.631 50.170 1.450 21.68 0 0 -12 0. 0.97 129 618 153 24.218 -75.846 7.464 50.170 1.450 23.20 0 0 -11 0. 4.12 33 107 38 22.087 -75.846 5.334 50.170 1.384 23.55 0 0 -10 0. 4.12 37 146 33 19.989 -75.846 3.235 50.170 1.384 23.90 0 0 -9 0. 4.12 50 179 49 17.918 -75.846 1.164 50.170 1.384 24.25 # - - - - data truncated for brevity - - - - 3 4 -4 0. 1.03 69 459 73 30.726 -53.744 46.543 -47.552 1.516 2082.58 3 4 -5 0. 1.03 91 465 75 31.407 -54.811 45.519 -42.705 1.516 2084.07 3 14 -6 0. 1.03 84 560 79 32.228 -55.841 44.745 -38.092 1.516 2085.57 # - - - - data truncated for brevity - - - - ; ; Example 1 - extracted from the CAD-4 listing of Tl~2~Cd~2~(SO~4~)~3~ at 85 K (unpublished). ; loop_ _category_mandatory.name '_diffrn_refln_index_l' '_diffrn_refln_index_k' '_diffrn_refln_index_h' _journal_issue _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_issue' _type char _type_conditions none _atom_site_Cartn_x _category 'atom_site' _definition ; The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform_axes description. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_Cartn_x' _related_function alternate _related_item '_atom_site_fract_' _type numb _type_conditions esd _units A _units_detail angstroms _publ_manuscript_incl_extra_defn _category 'publ_manuscript_incl' _definition ; Flags whether the corresponding data item marked for inclusion in a journal request list is a standard CIF definition or not. ; _enumeration_default yes _list yes _list_reference '_publ_manuscript_incl_extra_item' _name '_publ_manuscript_incl_extra_defn' _type char _type_conditions none loop_ _enumeration _enumeration_detail no 'not a standard CIF data name' n 'abbreviation for "no"' yes 'a standard CIF data name' y 'abbreviation for "yes"' _atom_site_Cartn_z _category 'atom_site' _definition ; The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform_axes description. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_Cartn_z' _related_function alternate _related_item '_atom_site_fract_' _type numb _type_conditions esd _units A _units_detail angstroms _cell_reciprocal_angle_alpha _category cell _definition ; The angles in degrees defining the reciprocal cell. These are related to those in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M.J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; _enumeration_default 90.0 _enumeration_range 0.0:180.0 _list no _name '_cell_reciprocal_angle_alpha' _type numb _type_conditions esd _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _exptl_crystal_face_diffr_chi _category 'exptl_crystal_face' _definition ; The goniometer angle settings in degrees when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer). ; _list yes _list_reference '_exptl_crystal_face_index_' _name '_exptl_crystal_face_diffr_chi' _type numb _type_conditions none _units deg _units_detail degrees _reflns_shell_percent_possible_all _category 'reflns_shell' _definition ; The percentage of geometrically possible reflections represented by all reflections measured for this resolution shell. ; _enumeration_range 0.0:100.0 _list yes _name '_reflns_shell_percent_possible_all' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 100.0 100.0 100.0 0.0 0.0 0.0 _atom_site_aniso_B_22 _category 'atom_site' _definition ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _list yes _list_reference '_atom_site_aniso_label' _name '_atom_site_aniso_B_22' _related_function conversion _related_item '_atom_site_aniso_U_' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' _atom_site_aniso_B_23 _category 'atom_site' _definition ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _list yes _list_reference '_atom_site_aniso_label' _name '_atom_site_aniso_B_23' _related_function conversion _related_item '_atom_site_aniso_U_' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' _reflns_class_description _category 'reflns_class' _definition 'Description of each reflection class.' _list yes _list_reference '_reflns_class_code' _name '_reflns_class_description' _type char _type_conditions none loop_ _example 'm=1 first order satellites' 'H0L0 common projection reflections' _diffrn_refln_attenuator_code _category 'diffrn_refln' _definition ; The code identifying the attenuator setting for this reflection. This code must match one of the _diffrn_attenuator_code values. ; _list yes _list_link_parent '_diffrn_attenuator_code' _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_attenuator_code' _type char _type_conditions none _exptl_crystal_recrystallization_method _category 'exptl_crystal' _definition ; Describes the method used to recrystallize the sample. Sufficient details should be given for the procedure to be repeated. The temperature or temperatures should be given as well as details of the solvent, flux or carrier gas with concentrations or pressures and ambient atmosphere. ; _list no _name '_exptl_crystal_recrystallization_method' _type char _type_conditions none _exptl_crystal_size_rad _category 'exptl_crystal' _definition ; The maximum, medial and minimum dimensions in millimetres of the crystal. If the crystal is a sphere then the *_rad item is its radius. If the crystal is a cylinder then the *_rad item is its radius and the *_length item is its length. These may appear in a list with _exptl_crystal_id if multiple crystals are used in the experiment. ; _enumeration_range 0.0: _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_size_rad' _type numb _type_conditions none _units mm _units_detail millimetres loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_refln_intensity_net _category 'diffrn_refln' _definition ; Net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. ; _enumeration_range 0: _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_intensity_net' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _geom_bond_distance _category 'geom_bond' _definition 'The intramolecular bond distance in angstroms.' _enumeration_range 0.0: _list yes _list_reference '_geom_bond_atom_site_label_' _name '_geom_bond_distance' _type numb _type_conditions esd _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _geom_angle_site_symmetry_3 _category 'geom_angle' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _symmetry_equiv_pos_site_id. k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; _list yes _list_reference '_geom_angle_atom_site_label_' _name '_geom_angle_site_symmetry_3' _type char _type_conditions none loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' '7_645' '7th symm. posn.; +a on x; -b on y' _refine_ls_class_d_res_low _category 'refine_ls_class' _definition ; For each reflection class, the lowest resolution in angstroms for the spacing in the reflections used in refinement. This is the highest d value in a reflection class. ; _enumeration_range 0.0: _list yes _list_reference '_refine_ls_class_code' _name '_refine_ls_class_d_res_low' _type numb _type_conditions none _units A _units_detail Angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _geom_hbond_publ_flag _category 'geom_hbond' _definition ; This code signals if the hydrogen bond information is referred to in a publication or should be placed in a table of significant hydrogen-bond geometry. ; _enumeration_default no _list yes _list_reference '_geom_hbond_atom_site_label_' _name '_geom_hbond_publ_flag' _type char _type_conditions none loop_ _enumeration _enumeration_detail no 'do not include bond in special list' n 'abbreviation for "no"' yes 'do include bond in special list' y 'abbreviation for "yes"' _atom_site_label_component_0 _category 'atom_site' _definition ; Component 0 is normally a code which matches identically with one of the _atom_type_symbol codes. If this is the case then the rules governing the _atom_type_symbol code apply. If, however, the data item _atom_site_type_symbol is also specified in the atom site list, component 0 need not match this symbol or adhere to any of the _atom_type_symbol rules. Component 1 is referred to as the "atom number". When component 0 is the atom type code, it is used to number the sites with the same atom type. This component code must start with at least one digit which is not followed by a + or - sign (to distinguish it from the component 0 rules). Components 2 to 6 contain the identifier, residue, sequence, asymmetry identifier and alternate codes, respectively. These codes may be composed of any characters except an underline. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_label_component_0' _type char _type_conditions none _citation_book_publisher _category citation _definition ; The name of the publisher of the citation; relevant for book chapters. ; _example 'John Wiley' _list yes _list_reference '_citation_id' _name '_citation_book_publisher' _type char _type_conditions none _atom_site_label_component_2 _category 'atom_site' _definition ; Component 0 is normally a code which matches identically with one of the _atom_type_symbol codes. If this is the case then the rules governing the _atom_type_symbol code apply. If, however, the data item _atom_site_type_symbol is also specified in the atom site list, component 0 need not match this symbol or adhere to any of the _atom_type_symbol rules. Component 1 is referred to as the "atom number". When component 0 is the atom type code, it is used to number the sites with the same atom type. This component code must start with at least one digit which is not followed by a + or - sign (to distinguish it from the component 0 rules). Components 2 to 6 contain the identifier, residue, sequence, asymmetry identifier and alternate codes, respectively. These codes may be composed of any characters except an underline. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_label_component_2' _type char _type_conditions none _diffrn_reflns_class_d_res_low _category 'diffrn_reflns_class' _definition ; The lowest resolution in angstroms for the interplanar spacing in the reflections of each measured reflection class. This is the largest d value for this reflection class. ; _enumeration_range 0.0: _list yes _list_reference '_diffrn_reflns_class_code' _name '_diffrn_reflns_class_d_res_low' _type numb _type_conditions none _units A _units_detail Angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _reflns_shell_Rmerge_I_gt _category 'reflns_shell' _definition ; The value of Rmerge(I) for significantly intense reflections (see _reflns_threshold_expression) in a given shell. sum~i~ ( sum~j~ | I~j~ - | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; _enumeration_range 0.0: _list yes _name '_reflns_shell_Rmerge_I_gt' _related_function alternate _related_item '_reflns_shell_Rmerge_I_obs' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _atom_site_label_component_5 _category 'atom_site' _definition ; Component 0 is normally a code which matches identically with one of the _atom_type_symbol codes. If this is the case then the rules governing the _atom_type_symbol code apply. If, however, the data item _atom_site_type_symbol is also specified in the atom site list, component 0 need not match this symbol or adhere to any of the _atom_type_symbol rules. Component 1 is referred to as the "atom number". When component 0 is the atom type code, it is used to number the sites with the same atom type. This component code must start with at least one digit which is not followed by a + or - sign (to distinguish it from the component 0 rules). Components 2 to 6 contain the identifier, residue, sequence, asymmetry identifier and alternate codes, respectively. These codes may be composed of any characters except an underline. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_label_component_5' _type char _type_conditions none _atom_site_label_component_6 _category 'atom_site' _definition ; Component 0 is normally a code which matches identically with one of the _atom_type_symbol codes. If this is the case then the rules governing the _atom_type_symbol code apply. If, however, the data item _atom_site_type_symbol is also specified in the atom site list, component 0 need not match this symbol or adhere to any of the _atom_type_symbol rules. Component 1 is referred to as the "atom number". When component 0 is the atom type code, it is used to number the sites with the same atom type. This component code must start with at least one digit which is not followed by a + or - sign (to distinguish it from the component 0 rules). Components 2 to 6 contain the identifier, residue, sequence, asymmetry identifier and alternate codes, respectively. These codes may be composed of any characters except an underline. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_label_component_6' _type char _type_conditions none _atom_site_aniso_U_33 _category 'atom_site' _definition ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. ; _list yes _list_reference '_atom_site_aniso_label' _name '_atom_site_aniso_U_33' _related_function conversion _related_item '_atom_site_aniso_B_' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' _citation_editor_name _category 'citation_editor' _definition ; Name of an editor of the citation; relevant for book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; _list yes _list_mandatory yes _name '_citation_editor_name' _type char _type_conditions none loop_ _example 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' 'M\"uller, H.A.' 'Ross II, C.R.' _diffrn_source_power _category 'diffrn_source' _definition ; The power in kilowatts at which the radiation source was operated. ; _enumeration_range 0.0: _list no _name '_diffrn_source_power' _type numb _type_conditions none _units kW _units_detail kilowatts loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_reflns_transf_matrix_13 _category 'diffrn_reflns' _definition ; Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln_index_h, *_k, *_l into the _refln_index_h, *_k, *_l indices. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33| ; _list no _name '_diffrn_reflns_transf_matrix_13' _type numb _type_conditions none _diffrn_refln_wavelength_id _category 'diffrn_refln' _definition 'Code identifying the wavelength in the _diffrn_radiation_ list.' _list yes _list_link_parent '_diffrn_radiation_wavelength_id' _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_wavelength_id' _type char _type_conditions none loop_ _example x1 x2 neut _diffrn_reflns_transf_matrix_11 _category 'diffrn_reflns' _definition ; Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln_index_h, *_k, *_l into the _refln_index_h, *_k, *_l indices. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33| ; _list no _name '_diffrn_reflns_transf_matrix_11' _type numb _type_conditions none _exptl_crystal_pressure_history _category 'exptl_crystal' _definition ; Relevant details concerning the pressure history of the sample. ; _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_pressure_history' _type char _type_conditions none _citation_title _category citation _definition ; The title of the citation; relevant for both journal articles and book chapters. ; _example ; Structure of Diferric Duck Ovotransferrin at 2.35 \%A Resolution. ; _list yes _list_reference '_citation_id' _name '_citation_title' _type char _type_conditions none _refine_ls_d_res_high _category refine _definition ; The highest resolution in angstroms for the interplanar spacing in the reflections used in refinement. This is the smallest d value. ; _enumeration_range 0.0: _list no _name '_refine_ls_d_res_high' _type numb _type_conditions none _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_measured_fraction_theta_full _category diffrn _definition ; Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns_theta_full. ; _enumeration_range 0:1.0 _list yes _name '_diffrn_measured_fraction_theta_full' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _cell_measurement_pressure _category cell _definition ; The pressure in kilopascals at which the unit-cell parameters were measured (not the pressure used to synthesize the sample). ; _enumeration_range 0.0: _list no _name '_cell_measurement_pressure' _type numb _type_conditions esd _units kPa _units_detail kilopascals loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_detector_type _category 'diffrn_detector' _definition 'The make, model or name of the detector device used.' _list no _name '_diffrn_detector_type' _type char _type_conditions none _diffrn_source_[] _category 'category_overview' _category.id 'diffrn_source' _definition ; Data items in the DIFFRN_SOURCE category record details of the source of radiation used in the diffraction experiment. ; _list no _name '_diffrn_source_[]' _type null _type_conditions none loop_ _example _example_detail ; _diffrn_source 'rotating anode X-ray tube' _diffrn_source_type 'Rigaku RU-200' _diffrn_source_power 50 _diffrn_source_current 180 _diffrn_source_size '8 mm x 0.4 mm broad focus' ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _atom_site_B_iso_or_equiv _category 'atom_site' _definition ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters. B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~ a~j~)] a = the real-space cell lengths a* = the reciprocal-space cell lengths B^ij^ = 8 pi^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _enumeration_range 0.0: _list yes _list_reference '_atom_site_label' _name '_atom_site_B_iso_or_equiv' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' loop_ _related_function _related_item alternate '_atom_site_B_equiv_geom_mean' conversion '_atom_site_U_iso_or_equiv' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _citation_author_[] _category 'category_overview' _category.id 'citation_author' _definition ; Data items in the CITATION_AUTHOR category record details about the authors associated with the citations in the _citation_ list. ; _list no _name '_citation_author_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _citation_author_citation_id _citation_author_name primary 'Fitzgerald, P.M.D.' primary 'McKeever, B.M.' primary 'Van Middlesworth, J.F.' primary 'Springer, J.P.' primary 'Heimbach, J.C.' primary 'Leu, C.-T.' primary 'Herber, W.K.' primary 'Dixon, R.A.F.' primary 'Darke, P.L.' 2 'Navia, M.A.' 2 'Fitzgerald, P.M.D.' 2 'McKeever, B.M.' 2 'Leu, C.-T.' 2 'Heimbach, J.C.' 2 'Herber, W.K.' 2 'Sigal, I.S.' 2 'Darke, P.L.' 2 'Springer, J.P.' 3 'McKeever, B.M.' 3 'Navia, M.A.' 3 'Fitzgerald, P.M.D.' 3 'Springer, J.P.' 3 'Leu, C.-T.' 3 'Heimbach, J.C.' 3 'Herber, W.K.' 3 'Sigal, I.S.' 3 'Darke, P.L.' ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; loop_ _category_mandatory.name '_citation_author_citation_id' '_citation_author_name' _publ_contact_author_name _category publ _definition ; The name of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. ; _example 'Professor George Ferguson' _list no _name '_publ_contact_author_name' _type char _type_conditions none _publ_author_id_iucr _category 'publ_author' _definition ; Identifier in the IUCr contact database of a publication author. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org). ; _example 2985 _list yes _name '_publ_author_id_iucr' _type char _type_conditions none _reflns_class_number_gt _category 'reflns_class' _definition ; For each reflection class, the number of significantly intense reflections (see _reflns_threshold_expression) in the _refln_ list (not the _diffrn_refln_ list). It may include Friedel equivalent reflections (i.e. those which are symmetry equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. The special characteristics of the reflections included in the _refln_ list should be given in the item _reflns_special_details. ; _enumeration_range 0.0: _list yes _list_reference '_reflns_class_code' _name '_reflns_class_number_gt' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _geom_contact_site_symmetry_1 _category 'geom_contact' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _symmetry_equiv_pos_site_id. k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the contact. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; _list yes _list_reference '_geom_contact_atom_site_label_' _name '_geom_contact_site_symmetry_1' _type char _type_conditions none loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' '7_645' '7th symm. posn.; +a on x; -b on y' _geom_contact_site_symmetry_2 _category 'geom_contact' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _symmetry_equiv_pos_site_id. k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the contact. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; _list yes _list_reference '_geom_contact_atom_site_label_' _name '_geom_contact_site_symmetry_2' _type char _type_conditions none loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' '7_645' '7th symm. posn.; +a on x; -b on y' _valence_param_atom_2 _category 'valence_param' _definition ; The element symbol of the second atom forming the bond whose bond valence parameters are given in this category. ; _list yes _list_reference '_valence_param_id' _name '_valence_param_atom_2' _type char _type_conditions none _journal_coeditor_notes _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_coeditor_notes' _type char _type_conditions none _diffrn_reflns_class_av_R_eq _category 'diffrn_reflns_class' _definition ; For each reflection class, the residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual intensities. ; _enumeration_range 0.0: _list yes _list_reference '_diffrn_reflns_class_code' _name '_diffrn_reflns_class_av_R_eq' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _refln_phase_calc _category refln _definition 'The calculated structure-factor phase in degrees.' _list yes _list_reference '_refln_index_' _name '_refln_phase_calc' _type numb _type_conditions none _units deg _units_detail degrees _journal_[] _category 'category_overview' _category.id journal _definition ; Data items in the JOURNAL category record details about the book keeping entries used by the journal staff when processing a CIF submitted for publication. Normally the creator of a CIF will not specify these data items. The data names are not defined in the Dictionary because they are for journal use only. ; _list no _name '_journal_[]' _type null _type_conditions none loop_ _example _example_detail ; _journal_date_recd_electronic 91-04-15 _journal_date_from_coeditor 91-04-18 _journal_date_accepted 91-04-18 _journal_date_printers_first 91-08-07 _journal_date_proofs_out 91-08-07 _journal_coeditor_code HL0007 _journal_techeditor_code C910963 _journal_coden_ASTM ACSCEE _journal_name_full 'Acta Crystallographica Section C' _journal_year 1991 _journal_volume 47 _journal_issue NOV91 _journal_page_first 2276 _journal_page_last 2277 ; ; Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith & Tozer (1991). Acta Cryst. C47, 2276-2277]. ; _journal_index_[] _category 'category_overview' _category.id 'journal_index' _definition ; Data items in the JOURNAL_INDEX category are used to list terms employed in generating the journal indexes. Normally the creator of a CIF will not specify these data items. ; _list no _name '_journal_index_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _journal_index_type _journal_index_term _journal_index_subterm O C16H19NO4 . S alkaloids (-)-norcocaine S (-)-norcocaine . S ; [2R,3S-(2\b,3\b)]-methyl 3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate ; . ; ; Example 1 - based on a paper by Zhu, Reynolds, Klein & Trudell [(1994). Acta Cryst. C50, 2067-2069]. ; _exptl_crystal_density_meas_temp _category 'exptl_crystal' _definition ; Temperature in kelvins at which _exptl_crystal_density_meas was determined. ; _enumeration_range 0.0: _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_density_meas_temp' _type numb _type_conditions esd _units K _units_detail kelvin loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _refine_ls_goodness_of_fit_obs _category refine _definition ; The least-squares goodness-of-fit parameter S for observed reflections (see _reflns_observed_criterion), after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least squares. See also _refine_ls_restrained_S_ definitions. { sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty (e.s.d.) Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; _enumeration_range 0.0: _list no _name '_refine_ls_goodness_of_fit_obs' _related_function replace _related_item '_refine_ls_goodness_of_fit_gt' _type numb _type_conditions esd loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _exptl_special_details _category exptl _definition ; Any special information about the experimental work prior to the intensity measurement. See also _exptl_crystal_preparation. ; _list no _name '_exptl_special_details' _type char _type_conditions none _reflns_[] _category 'category_overview' _category.id reflns _definition ; Data items in the REFLNS category record details about the reflections used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped. ; _list no _name '_reflns_[]' _type null _type_conditions none loop_ _example _example_detail ; _reflns_limit_h_min 0 _reflns_limit_h_max 6 _reflns_limit_k_min 0 _reflns_limit_k_max 17 _reflns_limit_l_min 0 _reflns_limit_l_max 22 _reflns_number_total 1592 _reflns_number_gt 1408 _reflns_threshold_expression 'F > 6.0u(F)' _reflns_d_resolution_high 0.8733 _reflns_d_resolution_low 11.9202 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; _diffrn_reflns_reduction_process _category 'diffrn_reflns' _definition ; A description of the process used to reduce the intensities into structure-factor magnitudes. ; _example 'data averaged using Fisher test' _list no _name '_diffrn_reflns_reduction_process' _type char _type_conditions none _atom_site_aniso_B_12 _category 'atom_site' _definition ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _list yes _list_reference '_atom_site_aniso_label' _name '_atom_site_aniso_B_12' _related_function conversion _related_item '_atom_site_aniso_U_' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' _space_group_crystal_system _category 'space_group' _definition ; The name of the system of geometric crystal classes of space groups (crystal system) to which the space group belongs. Note that rhombohedral space groups belong to the trigonal system. ; _list both _list_reference '_space_group_id' _name '_space_group_crystal_system' _related_function alternate _related_item '_symmetry_cell_setting' _type char _type_conditions none loop_ _enumeration triclinic monoclinic orthorhombic tetragonal trigonal hexagonal cubic _computing_data_collection _category computing _definition ; Software used in the processing of this data. Give the program or package name and a brief reference. ; _list no _name '_computing_data_collection' _type char _type_conditions none loop_ _example 'CAD-4 (Enraf-Nonius, 1989)' 'DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)' 'FRODO (Jones, 1986), ORTEP (Johnson, 1965)' 'CRYSTALS (Watkin, 1988)' 'SHELX85 (Sheldrick, 1985)' _cell_reciprocal_length_b _category cell _definition ; The reciprocal cell lengths in inverse Angstroms. These are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M.J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; _enumeration_range 0.0: _list no _name '_cell_reciprocal_length_b' _type numb _type_conditions esd _units A^-1^ _units_detail 'reciprocal angstroms' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _refln_F_calc _category refln _definition ; The calculated, measured and standard uncertainty (derived from measurement) of the structure factors (in electrons for X-ray diffraction). ; _list yes _list_reference '_refln_index_' _name '_refln_F_calc' _type numb _type_conditions none _reflns_limit_l_max _category reflns _definition ; Miller indices limits for the reported reflections. These need not be the same as the _diffrn_reflns_limit_ values. ; _list no _name '_reflns_limit_l_max' _type numb _type_conditions none _exptl_crystal_[] _category 'category_overview' _category.id 'exptl_crystal' _definition ; Data items in the EXPTL_CRYSTAL category record details about experimental measurements on the crystal or crystals used, such as shape, size, density, and so on. ; _list no _name '_exptl_crystal_[]' _type null _type_conditions none loop_ _example _example_detail ; _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.146 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 656 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; loop_ _category_mandatory.name '_exptl_crystal_id' _exptl_crystal_density_diffrn _category 'exptl_crystal' _definition ; Density values calculated from crystal cell and contents. The units are megagrams per cubic metre (grams per cubic centimetre). ; _enumeration_range 0.0: _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_density_diffrn' _type numb _type_conditions none _units Mgm^-3^ _units_detail 'megagrams per cubic metre' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _journal_coeditor_fax _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_coeditor_fax' _type char _type_conditions none _exptl_crystal_size_mid _category 'exptl_crystal' _definition ; The maximum, medial and minimum dimensions in millimetres of the crystal. If the crystal is a sphere then the *_rad item is its radius. If the crystal is a cylinder then the *_rad item is its radius and the *_length item is its length. These may appear in a list with _exptl_crystal_id if multiple crystals are used in the experiment. ; _enumeration_range 0.0: _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_size_mid' _type numb _type_conditions none _units mm _units_detail millimetres loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _reflns_shell_meanI_over_sigI_all _category 'reflns_shell' _definition ; The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in the resolution shell. ; _list yes _name '_reflns_shell_meanI_over_sigI_all' _related_function replace _related_item '_reflns_shell_meanI_over_uI_all' _type numb _type_conditions none _exptl_crystal_size_min _category 'exptl_crystal' _definition ; The maximum, medial and minimum dimensions in millimetres of the crystal. If the crystal is a sphere then the *_rad item is its radius. If the crystal is a cylinder then the *_rad item is its radius and the *_length item is its length. These may appear in a list with _exptl_crystal_id if multiple crystals are used in the experiment. ; _enumeration_range 0.0: _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_size_min' _type numb _type_conditions none _units mm _units_detail millimetres loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _refln_intensity_calc _category refln _definition ; The calculated, measured and standard uncertainty (derived from measurement) of the intensity, in the measured units. ; _list yes _list_reference '_refln_index_' _name '_refln_intensity_calc' _type numb _type_conditions none _refine_ls_shift/su_max_lt _category refine _definition ; An upper limit for the largest (ratio of the final least-squares parameter shift divided by the final standard uncertainty). This item is used when the largest value of the shift divided by the final standard uncertainty is too small to measure. ; _enumeration_range 0.0: _list no _name '_refine_ls_shift/su_max_lt' _related_function alternate _related_item '_refine_ls_shift/su_max' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _journal_date_printers_final _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_date_printers_final' _type char _type_conditions none _diffrn_standard_refln_code _category 'diffrn_standard_refln' _definition ; The code identifying a reflection measured as a standard reflection with the indices _diffrn_standard_refln_index_. This is the same code as the _diffrn_refln_standard_code in the _diffrn_refln_ list. ; _list yes _list_link_child '_diffrn_refln_standard_code' _list_reference '_diffrn_standard_refln_index_' _name '_diffrn_standard_refln_code' _type char _type_conditions none loop_ _example 1 2 3 s1 A B _publ_section_exptl_solution _category publ _definition ; The sections of a manuscript if submitted in parts. As an alternative see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _list no _name '_publ_section_exptl_solution' _type char _type_conditions none _diffrn_refln_elapsed_time _category 'diffrn_refln' _definition ; Elapsed time in minutes from the start of diffraction measurement to the measurement of this intensity. ; _enumeration_range 0.0: _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_elapsed_time' _type numb _type_conditions none _units min _units_detail minutes loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _reflns_shell_number_measured_obs _category 'reflns_shell' _definition ; The number of reflections classified as 'observed' (see _reflns_observed_criterion) measured for this resolution shell. ; _enumeration_range 0.0: _list yes _name '_reflns_shell_number_measured_obs' _related_function replace _related_item '_reflns_shell_number_measured_gt' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _exptl_crystal_face_[] _category 'category_overview' _category.id 'exptl_crystal_face' _definition ; Data items in the EXPTL_CRYSTAL_FACE category record details of the crystal faces. ; _list no _name '_exptl_crystal_face_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 -1 -2 .18274 1 0 -2 .17571 -1 1 -2 .17845 -2 1 0 .21010 -1 0 2 .18849 1 -1 2 .20605 2 -1 0 .24680 -1 2 0 .19688 0 1 2 .15206 ; ; Example 1 - based on structure PAWD2 of Vittal & Dean [(1996). Acta Cryst. C52, 1180-1182]. ; loop_ _category_mandatory.name '_exptl_crystal_face_index_l' '_exptl_crystal_face_index_k' '_exptl_crystal_face_index_h' _atom_site_attached_hydrogens _category 'atom_site' _definition ; The number of hydrogen atoms attached to the atom at this site excluding any H atoms for which coordinates (measured or calculated) are given. ; _enumeration_default 0 _enumeration_range 0:8 _list yes _list_reference '_atom_site_label' _name '_atom_site_attached_hydrogens' _type numb _type_conditions none loop_ _example _example_detail 2 'water oxygen' 1 'hydroxyl oxygen' 4 'ammonium nitrogen' loop_ _item_range.maximum _item_range.minimum 8.0 8.0 8.0 0.0 0.0 0.0 _citation_journal_volume _category citation _definition ; Volume number of the journal cited; relevant for journal articles. ; _example 174 _list yes _list_reference '_citation_id' _name '_citation_journal_volume' _type char _type_conditions none _diffrn_reflns_theta_full _category 'diffrn_reflns' _definition ; The theta angle (in degrees) at which the measured reflection count is close to complete. The fraction of unique reflections measured out to this angle is given by _diffrn_measured_fraction_theta_full. ; _enumeration_range 0.0:90.0 _list no _name '_diffrn_reflns_theta_full' _type numb _type_conditions none _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _atom_sites_fract_tran_matrix_22 _category 'atom_sites' _definition ; Matrix elements used to transform Cartesian coordinates in the ATOM_SITES category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_fract_tran_vector_. x' |11 12 13| x | 1 | ( y' ) fractional = |21 22 23| ( y ) Cartesian + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_fract_tran_matrix_22' _type numb _type_conditions none _geom_torsion_site_symmetry_4 _category 'geom_torsion' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _symmetry_equiv_pos_site_id. k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; _list yes _list_reference '_geom_torsion_atom_site_label_' _name '_geom_torsion_site_symmetry_4' _type char _type_conditions none loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' '7_645' '7th symm. posn.; +a on x; -b on y' _publ_requested_category _category publ _definition ; The category of paper submitted. For submission to Acta Crystallographica Section C or Acta Crystallographica Section E, ONLY those codes indicated for use with those journals should be used. ; _enumeration_default FA _list no _name '_publ_requested_category' _type char _type_conditions none loop_ _enumeration _enumeration_detail FA 'Full article' FI 'Full submission - inorganic (Acta C)' FO 'Full submission - organic (Acta C)' FM 'Full submission - metal-organic (Acta C)' CI 'CIF-access paper - inorganic (Acta C)' CO 'CIF-access paper - organic (Acta C)' CM 'CIF-access paper - metal-organic (Acta C)' EI 'Electronic submission - inorganic (Acta E)' EO 'Electronic submission - organic (Acta E)' EM 'Electronic submission - metal-organic (Acta E)' AD 'Addenda & Errata (Acta C, Acta E)' SC 'Short Communication' _chemical_conn_bond_type _category 'chemical_conn_bond' _definition ; The chemical bond type associated with the connection between the two sites _chemical_conn_bond_atom_1 and *_2. ; _enumeration_default sing _list yes _list_reference '_chemical_conn_bond_atom_' _name '_chemical_conn_bond_type' _type char _type_conditions none loop_ _enumeration _enumeration_detail sing 'single bond' doub 'double bond' trip 'triple bond' quad 'quadruple bond' arom 'aromatic bond' poly 'polymeric bond' delo 'delocalized double bond' pi 'pi bond' _chemical_name_common _category chemical _definition 'Trivial name by which the compound is commonly known.' _example 1-bromoestradiol _list no _name '_chemical_name_common' _type char _type_conditions none _diffrn_orient_matrix_UB_33 _category 'diffrn_orient_matrix' _definition ; The elements of the diffractometer orientation matrix. These define the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See _diffrn_orient_matrix_type. ; _list no _name '_diffrn_orient_matrix_UB_33' _type numb _type_conditions none _reflns_class_d_res_high _category 'reflns_class' _definition ; For each reflection class the highest resolution in angstroms for the interplanar spacing in the reflections used in refinement. This is the smallest d value. ; _enumeration_range 0.0: _list yes _list_reference '_reflns_class_code' _name '_reflns_class_d_res_high' _type numb _type_conditions none _units A _units_detail Angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _publ_section_introduction _category publ _definition ; The sections of a manuscript if submitted in parts. As an alternative see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _list no _name '_publ_section_introduction' _type char _type_conditions none _symmetry_equiv_pos_as_xyz _category 'symmetry_equiv' _definition ; Symmetry equivalent position in the 'xyz' representation. Except for the space group P1, this data will be repeated in a loop. The format of the data item is as per International Tables for Crystallography, Vol. A. (1987). All equivalent positions should be entered, including those for lattice centring and a centre of symmetry, if present. ; _example -y+x,-y,1/3+z _list both _name '_symmetry_equiv_pos_as_xyz' _related_function replace _related_item '_space_group_symop_operation_xyz' _type char _type_conditions none _atom_type_scat_dispersion_imag _category 'atom_type' _definition ; The imaginary and real components of the anomalous dispersion scattering factors, f'' and f', in electrons, for this atom type and the radiation given in _diffrn_radiation_wavelength. ; _enumeration_default 0.0 _list yes _list_reference '_atom_type_symbol' _name '_atom_type_scat_dispersion_imag' _type numb _type_conditions none _exptl_crystal_colour_modifier _category 'exptl_crystal' _definition ; The enumeration list of standardized names developed for the International Center for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal_colour_modifier with _exptl_crystal_colour_primary, as in 'dark-green', 'bluish-violet', if necessary combined with _exptl_crystal_colour_lustre, as in 'metallic-green'. ; _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_colour_modifier' _related_function alternate _related_item '_exptl_crystal_colour' _type char _type_conditions none loop_ _enumeration light dark whitish blackish grayish brownish reddish pinkish orangish yellowish greenish bluish _geom_angle_[] _category 'category_overview' _category.id 'geom_angle' _definition ; Data items in the GEOM_ANGLE category record details about the bond angles, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. ; _list no _name '_geom_angle_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 O1 C5 111.6(2) 1_555 1_555 1_555 yes O1 C2 C3 110.9(2) 1_555 1_555 1_555 yes O1 C2 O21 122.2(3) 1_555 1_555 1_555 yes C3 C2 O21 127.0(3) 1_555 1_555 1_555 yes C2 C3 N4 101.3(2) 1_555 1_555 1_555 yes C2 C3 C31 111.3(2) 1_555 1_555 1_555 yes C2 C3 H3 107(1) 1_555 1_555 1_555 no N4 C3 C31 116.7(2) 1_555 1_555 1_555 yes # - - - - data truncated for brevity - - - - ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; loop_ _category_mandatory.name '_geom_angle_atom_site_label_2' '_geom_angle_atom_site_label_3' '_geom_angle_atom_site_label_1' _atom_type_symbol _category 'atom_type' _definition ; The code used to identify the atom specie(s) representing this atom type. Normally this code is the element symbol. The code may be composed of any character except an underline with the additional proviso that digits designate an oxidation state and must be followed by a + or - character. ; _list yes _list_link_child '_atom_site_type_symbol' _list_mandatory yes _name '_atom_type_symbol' _type char _type_conditions none loop_ _example C Cu2+ H(SDS) dummy FeNi _diffrn_reflns_class_av_uI/I _category 'diffrn_reflns_class' _definition ; Measure [sum|u(net I)|/sum|net I|] for all measured intensities in a reflection class. ; _enumeration_range 0.0: _list yes _list_reference '_diffrn_reflns_class_code' _name '_diffrn_reflns_class_av_uI/I' _related_function alternate _related_item '_diffrn_reflns_class_av_sgI/I' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_radiation_detector _category 'diffrn_detector' _definition 'The detector used to measure the diffraction intensities.' _list no _name '_diffrn_radiation_detector' _related_function replace _related_item '_diffrn_detector' _type char _type_conditions none _valence_param_atom_1_valence _category 'valence_param' _definition ; The valence (formal charge) of the first atom whose bond valence parameters are given in this category. ; _list yes _list_reference '_valence_param_id' _name '_valence_param_atom_1_valence' _type numb _type_conditions none _atom_type_scat_dispersion_source _category 'atom_type' _definition ; Reference to source of real and imaginary dispersion corrections for scattering factors used for this atom type. ; _example 'International Tables Vol. IV Table 2.3.1' _list yes _list_reference '_atom_type_symbol' _name '_atom_type_scat_dispersion_source' _type char _type_conditions none _atom_site_[] _category 'category_overview' _category.id 'atom_site' _definition ; Data items in the ATOM_SITE category record details about the atom sites in a crystal structure, such as the positional coordinates, atomic displacement parameters, magnetic moments and directions, and so on. ; _list no _name '_atom_site_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom O1 .4154(4) .5699(1) .3026(0) .060(1) Uani ? ? C2 .5630(5) .5087(2) .3246(1) .060(2) Uani ? ? C3 .5350(5) .4920(2) .3997(1) .048(1) Uani ? ? N4 .3570(3) .5558(1) .4167(0) .039(1) Uani ? ? C5 .3000(5) .6122(2) .3581(1) .045(1) Uani ? ? O21 .6958(5) .4738(2) .2874(1) .090(2) Uani ? ? C31 .4869(6) .3929(2) .4143(2) .059(2) Uani ? ? # - - - - data truncated for brevity - - - - H321C .04(1) .318(3) .320(2) .14000 Uiso ? ? H322A .25(1) .272(4) .475(3) .19000 Uiso ? ? H322B .34976 .22118 .40954 .19000 Uiso calc C322 H322C .08(1) .234(4) .397(3) .19000 Uiso ? ? ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; loop_ _atom_site_aniso_label _atom_site_aniso_B_11 _atom_site_aniso_B_22 _atom_site_aniso_B_33 _atom_site_aniso_B_12 _atom_site_aniso_B_13 _atom_site_aniso_B_23 _atom_site_aniso_type_symbol O1 .071(1) .076(1) .0342(9) .008(1) .0051(9) -.0030(9) O C2 .060(2) .072(2) .047(1) .002(2) .013(1) -.009(1) C C3 .038(1) .060(2) .044(1) .007(1) .001(1) -.005(1) C N4 .037(1) .048(1) .0325(9) .0025(9) .0011(9) -.0011(9) N C5 .043(1) .060(1) .032(1) .001(1) -.001(1) .001(1) C # - - - - data truncated for brevity - - - - O21 .094(2) .109(2) .068(1) .023(2) .038(1) -.010(1) O C51 .048(2) .059(2) .049(1) .002(1) -.000(1) .007(1) C C511 .048(2) .071(2) .097(3) -.008(2) -.003(2) .010(2) C C512 .078(2) .083(2) .075(2) .009(2) -.005(2) .033(2) C C513 .074(2) .055(2) .075(2) .004(2) .001(2) -.010(2) C # - - - - data truncated for brevity - - - - ; ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; loop_ _atom_site_label _atom_site_chemical_conn_number _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S1 1 0.74799(9) -0.12482(11) 0.27574(9) 0.0742(3) S2 2 1.08535(10) 0.16131(9) 0.34061(9) 0.0741(3) N1 3 1.0650(2) -0.1390(2) 0.2918(2) 0.0500(5) C1 4 0.9619(3) -0.0522(3) 0.3009(2) 0.0509(6) # - - - - data truncated for brevity - - - - ; ; Example 3 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [(1996). Acta Cryst. C52, 951-953]. ; ; loop_ _atom_site_label # *_assembly 'M' is a disordered methyl _atom_site_occupancy # with configurations 'A' and 'B': _atom_site_disorder_assembly # _atom_site_disorder_group # H11B H11A H13B # . | . C1 1 . . # . | . H11A .5 M A # . | . H12A .5 M A # C1 --------C2--- H13A .5 M A # / . \ H11B .5 M B # / . \ H12B .5 M B # / . \ H13B .5 M B # H12A H12B H13A ; ; Example 4 - Hypothetical example to illustrate the description of a disordered methyl group. ; loop_ _category_mandatory.name '_atom_site_label' '_atom_site_aniso_label' _cell_volume _category cell _definition ; Cell volume V in angstroms cubed. V = a b c [1 - cos^2^(alpha) - cos^2^(beta) - cos^2^(gamma) + 2 cos(alpha) cos(beta) cos(gamma) ] ^1/2^ a = _cell_length_a b = _cell_length_b c = _cell_length_c alpha = _cell_angle_alpha beta = _cell_angle_beta gamma = _cell_angle_gamma ; _enumeration_range 0.0: _list no _name '_cell_volume' _type numb _type_conditions esd _units A^3^ _units_detail 'cubic angstroms' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _atom_site_Cartn_y _category 'atom_site' _definition ; The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform_axes description. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_Cartn_y' _related_function alternate _related_item '_atom_site_fract_' _type numb _type_conditions esd _units A _units_detail angstroms _reflns_class_R_factor_all _category 'reflns_class' _definition ; For each reflection class, the residual factors for all reflections, and for significantly intense reflections (see _reflns_threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class_d_res_high and _reflns_class_d_res_low. This is the conventional R factor. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. See also _reflns_class_wR_factor_all definitions. ; _enumeration_range 0.0: _list yes _list_reference '_reflns_class_code' _name '_reflns_class_R_factor_all' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_refln_crystal_id _category 'diffrn_refln' _definition ; Code identifying each crystal if multiple crystals are used. Is used to link with _exptl_crystal_id in the _exptl_crystal_ list. ; _list yes _list_link_parent '_exptl_crystal_id' _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_crystal_id' _type char _type_conditions none _refine_ls_abs_structure_details _category refine _definition 'The nature of the absolute structure and how it was determined.' _list no _name '_refine_ls_abs_structure_details' _type char _type_conditions none _atom_site_chemical_conn_number _category 'atom_site' _definition ; This number links an atom site to the chemical connectivity list. It must match a number specified by _chemical_conn_atom_number. ; _enumeration_range 1: _list yes _list_link_parent '_chemical_conn_atom_number' _list_reference '_atom_site_label' _name '_atom_site_chemical_conn_number' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _database_code_depnum_ccdc_journal _category database _definition ; Deposition numbers assigned by various journals to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC). ; _list no _name '_database_code_depnum_ccdc_journal' _type char _type_conditions none _publ_contact_author_address _category publ _definition ; The address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. ; _example ; Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1 ; _list no _name '_publ_contact_author_address' _type char _type_conditions none _refln_F_sigma _category refln _definition ; The calculated, measured and standard uncertainty (derived from measurement) of the structure factors (in electrons for X-ray diffraction). ; _list yes _list_reference '_refln_index_' _name '_refln_F_sigma' _type numb _type_conditions none _refln_A_calc _category refln _definition ; The calculated and measured structure-factor component A (in electrons for X-ray diffraction). A =|F|cos(phase) ; _list yes _list_reference '_refln_index_' _name '_refln_A_calc' _type numb _type_conditions none _geom_angle_site_symmetry_2 _category 'geom_angle' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _symmetry_equiv_pos_site_id. k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; _list yes _list_reference '_geom_angle_atom_site_label_' _name '_geom_angle_site_symmetry_2' _type char _type_conditions none loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' '7_645' '7th symm. posn.; +a on x; -b on y' _reflns_shell_meanI_over_sigI_gt _category 'reflns_shell' _definition ; The ratio of the mean of the intensities of the significantly intense reflections (see _reflns_threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in the resolution shell. ; _list yes _name '_reflns_shell_meanI_over_sigI_gt' _related_function replace _related_item '_reflns_shell_meanI_over_uI_gt' _type numb _type_conditions none _geom_angle_site_symmetry_1 _category 'geom_angle' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _symmetry_equiv_pos_site_id. k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; _list yes _list_reference '_geom_angle_atom_site_label_' _name '_geom_angle_site_symmetry_1' _type char _type_conditions none loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' '7_645' '7th symm. posn.; +a on x; -b on y' _atom_sites_fract_tran_matrix_13 _category 'atom_sites' _definition ; Matrix elements used to transform Cartesian coordinates in the ATOM_SITES category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_fract_tran_vector_. x' |11 12 13| x | 1 | ( y' ) fractional = |21 22 23| ( y ) Cartesian + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_fract_tran_matrix_13' _type numb _type_conditions none _refine_[] _category 'category_overview' _category.id refine _definition ; Data items in the REFINE category record details about the structure refinement parameters. ; _list no _name '_refine_[]' _type null _type_conditions none loop_ _example _example_detail ; _refine_special_details sfls:_F_calc_weight_full_matrix _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/(u^2^(F)+0.0004F^2^)' _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method Zachariasen _refine_ls_extinction_coef 3514(42) _refine_ls_extinction_expression ; Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard. ; _refine_ls_abs_structure_details ; The absolute configuration was assigned to agree with that of its precursor l-leucine at the chiral centre C3. ; _refine_ls_number_reflns 1408 _refine_ls_number_parameters 272 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .038 _refine_ls_R_factor_gt .034 _refine_ls_wR_factor_all .044 _refine_ls_wR_factor_gt .042 _refine_ls_goodness_of_fit_all 1.462 _refine_ls_goodness_of_fit_gt 1.515 _refine_ls_shift/su_max .535 _refine_ls_shift/su_mean .044 _refine_diff_density_min -.108 _refine_diff_density_max .131 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; _atom_site_aniso_B_11 _category 'atom_site' _definition ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _list yes _list_reference '_atom_site_aniso_label' _name '_atom_site_aniso_B_11' _related_function conversion _related_item '_atom_site_aniso_U_' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' _publ_manuscript_incl_extra_item _category 'publ_manuscript_incl' _definition ; Specifies the inclusion of specific data into a manuscript which is not normally requested by the journal. The values of this item are the extra data names (which MUST be enclosed in single quotes) that will be added to the journal request list. ; _list yes _list_mandatory yes _name '_publ_manuscript_incl_extra_item' _type char _type_conditions none _atom_site_aniso_B_13 _category 'atom_site' _definition ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _list yes _list_reference '_atom_site_aniso_label' _name '_atom_site_aniso_B_13' _related_function conversion _related_item '_atom_site_aniso_U_' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' _citation_language _category citation _definition 'Language in which the citation appears.' _example german _list yes _list_reference '_citation_id' _name '_citation_language' _type char _type_conditions none _refln_[] _category 'category_overview' _category.id refln _definition ; Data items in the REFLN category record details about the reflections used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped. ; _list no _name '_refln_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_include_status 2 0 0 85.57 58.90 1.45 o 3 0 0 15718.18 15631.06 30.40 o 4 0 0 55613.11 49840.09 61.86 o 5 0 0 246.85 241.86 10.02 o 6 0 0 82.16 69.97 1.93 o 7 0 0 1133.62 947.79 11.78 o 8 0 0 2558.04 2453.33 20.44 o 9 0 0 283.88 393.66 7.79 o 10 0 0 283.70 171.98 4.26 o ; ; Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov [(1993). Acta Cryst. C49, 1352-1354]. ; ; loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_include_status _refln_scale_group_code 0 0 6 34.935 36.034 3.143 o 1 0 0 12 42.599 40.855 2.131 o 1 0 1 0 42.500 42.507 4.719 o 1 0 1 1 59.172 57.976 4.719 o 1 0 1 2 89.694 94.741 4.325 o 1 0 1 3 51.743 52.241 3.850 o 1 0 1 4 9.294 10.318 2.346 o 1 0 1 5 41.160 39.951 3.313 o 1 0 1 6 6.755 7.102 .895 < 1 0 1 7 30.693 31.171 2.668 o 1 0 1 8 12.324 12.085 2.391 o 1 0 1 9 15.348 15.122 2.239 o 1 0 1 10 17.622 19.605 1.997 o 1 ; ; Example 2 - based on standard test data set p6122 of the Xtal distribution [Hall, King & Stewart (1995). Xtal3.4 User's Manual. Univ. Western Australia]. ; loop_ _category_mandatory.name '_refln_index_l' '_refln_index_k' '_refln_index_h' _database_code_depnum_ccdc_fiz _category database _definition ; Deposition numbers assigned by the Fachinformatsionszentrum Karlsruhe (FIZ) to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC). ; _list no _name '_database_code_depnum_ccdc_fiz' _type char _type_conditions none _diffrn_measurement_device_details _category 'diffrn_measurement' _definition ; A description of special aspects of the device used to measure the diffraction intensities. ; _example ; commercial goniometer modified locally to allow for 90\% \t arc ; _list no _name '_diffrn_measurement_device_details' _type char _type_conditions none _chemical_formula_weight_meas _category 'chemical_formula' _definition 'Formula mass in daltons measured by a non-diffraction experiment.' _enumeration_range 1.0: _list no _name '_chemical_formula_weight_meas' _type numb _type_conditions none _units Da _units_detail daltons loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _diffrn_refln_sint/lambda _category 'diffrn_refln' _definition ; The (sin theta)/lambda value in reciprocal angstroms for this reflection. ; _enumeration_range 0.0: _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_sint/lambda' _type numb _type_conditions none _units A^-1^ _units_detail 'reciprocal angstroms' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _chemical_melting_point _category chemical _definition ; The temperature in kelvins at which a crystalline solid changes to a liquid. ; _enumeration_range 0.0: _list no _name '_chemical_melting_point' _type numb _type_conditions esd _units K _units_detail kelvin loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_standards_interval_time _category 'diffrn_standards' _definition ; The number of reflection intensities, or the time in minutes, between the measurement of standard reflection intensities. ; _enumeration_range 0: _list no _name '_diffrn_standards_interval_time' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_refln_angle_phi _category 'diffrn_refln' _definition ; The diffractometer angles in degrees of a reflection. These correspond to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_angle_phi' _type numb _type_conditions none _units deg _units_detail degrees _refln_wavelength _category refln _definition ; The mean wavelength in angstroms of radiation used to measure this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method. ; _enumeration_range 0.0: _list yes _list_reference '_refln_index_' _name '_refln_wavelength' _type numb _type_conditions none _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _geom_contact_[] _category 'category_overview' _category.id 'geom_contact' _definition ; Data items in the GEOM_CONTACT category record details about interatomic contacts, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. ; _list no _name '_geom_contact_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) O(2) 2.735(3) . . yes H(O1) O(2) 1.82 . . no ; ; Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [(1991). Acta Cryst. C48, 2262-2264]. ; loop_ _category_mandatory.name '_geom_contact_atom_site_label_1' '_geom_contact_atom_site_label_2' _geom_hbond_atom_site_label_H _category 'geom_hbond' _definition ; The labels of three atom sites (respectively the donor, hydrogen atom and acceptor atom) participating in a hydrogen bond. These must match labels specified as _atom_site_label in the atom list. ; _list yes _list_link_parent '_atom_site_label' _list_mandatory yes _name '_geom_hbond_atom_site_label_H' _type char _type_conditions none _atom_type_analytical_mass_% _category 'atom_type' _definition 'Mass percentage of this atom type derived from chemical analysis.' _enumeration_range 0.0:100.0 _list yes _list_reference '_atom_type_symbol' _name '_atom_type_analytical_mass_%' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 100.0 100.0 100.0 0.0 0.0 0.0 _geom_hbond_atom_site_label_A _category 'geom_hbond' _definition ; The labels of three atom sites (respectively the donor, hydrogen atom and acceptor atom) participating in a hydrogen bond. These must match labels specified as _atom_site_label in the atom list. ; _list yes _list_link_parent '_atom_site_label' _list_mandatory yes _name '_geom_hbond_atom_site_label_A' _type char _type_conditions none _valence_param_atom_2_valence _category 'valence_param' _definition ; The valence (formal charge) of the second atom whose bond valence parameters are given in this category. ; _list yes _list_reference '_valence_param_id' _name '_valence_param_atom_2_valence' _type numb _type_conditions none _geom_hbond_atom_site_label_D _category 'geom_hbond' _definition ; The labels of three atom sites (respectively the donor, hydrogen atom and acceptor atom) participating in a hydrogen bond. These must match labels specified as _atom_site_label in the atom list. ; _list yes _list_link_parent '_atom_site_label' _list_mandatory yes _name '_geom_hbond_atom_site_label_D' _type char _type_conditions none _diffrn_radiation_detector_dtime _category 'diffrn_detector' _definition ; The deadtime in microseconds of the detector used to measure the diffraction intensities. ; _enumeration_range 0.0: _list no _name '_diffrn_radiation_detector_dtime' _related_function replace _related_item '_diffrn_detector_dtime' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_ambient_environment _category diffrn _definition 'The gas or liquid surrounding the sample, if not air.' _list no _name '_diffrn_ambient_environment' _type char _type_conditions none loop_ _example He vacuum 'mother liquor' _diffrn_reflns_limit_l_min _category 'diffrn_reflns' _definition ; The limits on the Miller indices of the intensities specified by _diffrn_refln_index_h, *_k, *_l. ; _list no _name '_diffrn_reflns_limit_l_min' _type numb _type_conditions none _audit_conform_dict_name _category 'audit_conform' _definition ; The string identifying the highest-level dictionary defining datanames used in this file. ; _list both _list_mandatory yes _name '_audit_conform_dict_name' _type char _type_conditions none _atom_site_label _category 'atom_site' _definition ; The _atom_site_label is a unique identifier for a particular site in the crystal. This code is made up of a sequence of up to seven components, _atom_site_label_component_0 to *_6, which may be specified as separate data items. Component 0 usually matches one of the specified _atom_type_symbol codes. This is not mandatory if an _atom_site_type_symbol item is included in the atom site list. The _atom_site_type_symbol always takes precedence over an _atom_site_label in the identification of the atom type. The label components 1 to 6 are optional, and normally only components 0 and 1 are used. Note that components 0 and 1 are concatenated, while all other components, if specified, are separated by an underline character. Underline separators are only used if higher-order components exist. If an intermediate component is not used it may be omitted provided the underline separators are inserted. For example the label 'C233__ggg' is acceptable and represents the components C, 233, '', and ggg. Each label may have a different number of components. ; _list yes _list_mandatory yes _name '_atom_site_label' _type char _type_conditions none loop_ _list_link_child '_atom_site_aniso_label' '_geom_angle_atom_site_label_1' '_geom_angle_atom_site_label_2' '_geom_angle_atom_site_label_3' '_geom_bond_atom_site_label_1' '_geom_bond_atom_site_label_2' '_geom_contact_atom_site_label_1' '_geom_contact_atom_site_label_2' '_geom_hbond_atom_site_label_D' '_geom_hbond_atom_site_label_H' '_geom_hbond_atom_site_label_A' '_geom_torsion_atom_site_label_1' '_geom_torsion_atom_site_label_2' '_geom_torsion_atom_site_label_3' '_geom_torsion_atom_site_label_4' loop_ _example C12 Ca3g28 Fe3+17 H*251 boron2a 'C_a_phe_83_a_0' 'Zn_Zn_301_A_0' _diffrn_standards_scale_u _category 'diffrn_standards' _definition ; The standard uncertainty of the individual mean standard scales applied to the intensity data. ; _enumeration_range 0.0: _list no _name '_diffrn_standards_scale_u' _related_function alternate _related_item '_diffrn_standards_scale_sigma' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _journal_date_to_coeditor _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_date_to_coeditor' _type char _type_conditions none _refine_ls_structure_factor_coef _category refine _definition ; Structure-factor coefficient |F|, F^2^ or I, used in the least-squares refinement process. ; _enumeration_default F _list no _name '_refine_ls_structure_factor_coef' _type char _type_conditions none loop_ _enumeration _enumeration_detail F 'structure factor magnitude' Fsqd 'structure factor squared' Inet 'net intensity' _reflns_shell_number_measured_all _category 'reflns_shell' _definition ; The total number of reflections measured for this resolution shell. ; _enumeration_range 0.0: _list yes _name '_reflns_shell_number_measured_all' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _atom_site_restraints _category 'atom_site' _definition ; A description of restraints applied to specific parameters at this site during refinement. See also _atom_site_refinement_flags and _refine_ls_number_restraints. ; _example 'restrained to planar ring' _list yes _list_reference '_atom_site_label' _name '_atom_site_restraints' _type char _type_conditions none _reflns_scale_meas_intensity _category 'reflns_scale' _definition 'Scales associated with _reflns_scale_group_code.' _enumeration_range 0.0: _list yes _list_reference '_reflns_scale_group_code' _name '_reflns_scale_meas_intensity' _type numb _type_conditions esd loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_source _category 'diffrn_source' _definition 'The general class of the source of radiation.' _list no _name '_diffrn_source' _related_function alternate _related_item '_diffrn_radiation_source' _type char _type_conditions none loop_ _example 'sealed X-ray tube' 'nuclear reactor' 'spallation source' 'electron microscope' 'rotating-anode X-ray tube' synchrotron _geom_torsion_site_symmetry_2 _category 'geom_torsion' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _symmetry_equiv_pos_site_id. k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; _list yes _list_reference '_geom_torsion_atom_site_label_' _name '_geom_torsion_site_symmetry_2' _type char _type_conditions none loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' '7_645' '7th symm. posn.; +a on x; -b on y' _citation_year _category citation _definition ; The year of the citation; relevant for both journal articles and book chapters. ; _example 1984 _list yes _list_reference '_citation_id' _name '_citation_year' _type numb _type_conditions none _diffrn_refln_intensity_u _category 'diffrn_refln' _definition ; Standard uncertainty of the net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. ; _enumeration_range 0: _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_intensity_u' _related_function alternate _related_item '_diffrn_refln_intensity_sigma' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _journal_techeditor_fax _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_techeditor_fax' _type char _type_conditions none _refine_ls_weighting_details _category refine _definition ; A description of special aspects of the weighting scheme used in least-squares refinement. Used to describe the weighting when the value of _refine_ls_weighting_scheme is specified as 'calc'. ; _example ; Sigdel model of Konnert-Hendrickson: Sigdel = Afsig + Bfsig*(sin(\q)/\l - 1/6) Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. Afsig = 16.0, Bfsig = 60.0 at the end of refinement. ; _list no _name '_refine_ls_weighting_details' _type char _type_conditions none _diffrn_ambient_temperature _category diffrn _definition ; The mean temperature in kelvins at which the intensities were measured. ; _enumeration_range 0.0: _list no _name '_diffrn_ambient_temperature' _type numb _type_conditions esd _units K _units_detail kelvin loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_radiation_filter_edge _category 'diffrn_radiation' _definition 'Absorption edge in angstroms of the radiation filter used.' _enumeration_range 0.0: _list no _name '_diffrn_radiation_filter_edge' _type numb _type_conditions none _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _refine_ls_number_reflns _category refine _definition ; The number of unique reflections contributing to the least-squares refinement calculation. ; _enumeration_range 0: _list no _name '_refine_ls_number_reflns' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_orient_refln_index_l _category 'diffrn_orient_refln' _definition ; The indices of a reflection used to define the orientation matrix. See _diffrn_orient_matrix_. ; _list yes _list_mandatory yes _name '_diffrn_orient_refln_index_l' _type numb _type_conditions none _diffrn_detector_dtime _category 'diffrn_detector' _definition ; The deadtime in microseconds of the detector used to measure the diffraction intensities. ; _enumeration_range 0.0: _list no _name '_diffrn_detector_dtime' _related_function alternate _related_item '_diffrn_radiation_detector_dtime' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_ambient_temperature_lt _category diffrn _definition ; The mean temperature in kelvins above which (*_gt) or below which (*_lt) the intensities were measured. These items allow a range of temperatures to be given. _diffrn_ambient_temperature should always be used in preference to these items whenever possible. ; _enumeration_range 0.0: _list no _name '_diffrn_ambient_temperature_lt' _related_function alternate _related_item '_diffrn_ambient_temperature' _type numb _type_conditions none _units K _units_detail kelvin loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _journal_techeditor_address _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_techeditor_address' _type char _type_conditions none _chemical_absolute_configuration _category chemical _definition ; Necessary conditions for the assignment of _chemical_absolute_configuration are given by H. D. Flack and G. Bernardinelli (1999, 2000). Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. (http://www.iucr.org/paper?sh0129) Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. (http://www.iucr.org/paper?ks0021) ; _list no _name '_chemical_absolute_configuration' _type char _type_conditions none loop_ _enumeration _enumeration_detail rm ; absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration ; ad ; absolute configuration established by anomalous dispersion effects in diffraction measurements on the crystal ; rmad ; absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration and confirmed by anomalous dispersion effects in diffraction measurements on the crystal ; syn ; absolute configuration has not been established by anomalous dispersion effects in diffraction measurements on the crystal. The enantiomer has been assigned by reference to an unchanging chiral centre in the synthetic procedure ; unk ; absolute configuration is unknown, there being no firm chemical evidence for its assignment to hand and it having not been established by anomalous dispersion effects in diffraction measurements on the crystal. An arbitrary choice of enantiomer has been made ; . inapplicable _refine_ls_R_factor_gt _category refine _definition ; Residual factor for the reflections (with number given by _reflns_number_gt) judged significantly intense (i.e. satisfying the threshold specified by _reflns_threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. This is the conventional R factor. See also _refine_ls_wR_factor_ definitions. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; _enumeration_range 0.0: _list no _name '_refine_ls_R_factor_gt' _related_function alternate _related_item '_refine_ls_R_factor_obs' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _refine_ls_shift/su_mean _category refine _definition ; The average ratio of the final least-squares parameter shift divided by the final standard uncertainty. ; _enumeration_range 0.0: _list no _name '_refine_ls_shift/su_mean' _related_function alternate _related_item '_refine_ls_shift/esd_mean' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _reflns_number_observed _category reflns _definition ; The number of 'observed' reflections, in the _refln_ list (not the _diffrn_refln_ list). The observed reflections satisfy the threshold criterion specified by _reflns_threshold_expression (or the deprecated _reflns_observed_criterion). They may include Friedel equivalent reflections according to the nature of the structure and the procedures used. The special characteristics of the reflections included in the _refln_ list should be given in the item _reflns_special_details. ; _enumeration_range 0: _list no _name '_reflns_number_observed' _related_function replace _related_item '_reflns_number_gt' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _refln_A_meas _category refln _definition ; The calculated and measured structure-factor component A (in electrons for X-ray diffraction). A =|F|cos(phase) ; _list yes _list_reference '_refln_index_' _name '_refln_A_meas' _type numb _type_conditions none _atom_sites_fract_tran_matrix_32 _category 'atom_sites' _definition ; Matrix elements used to transform Cartesian coordinates in the ATOM_SITES category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_fract_tran_vector_. x' |11 12 13| x | 1 | ( y' ) fractional = |21 22 23| ( y ) Cartesian + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_fract_tran_matrix_32' _type numb _type_conditions none _diffrn_refln_scale_group_code _category 'diffrn_refln' _definition ; The code identifying the scale applying to this reflection. This code must match with a specified _diffrn_scale_group_code value. ; _list yes _list_link_parent '_diffrn_scale_group_code' _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_scale_group_code' _type char _type_conditions none _cell_measurement_refln_theta _category 'cell_measurement_refln' _definition ; Theta angle in degrees for the reflection used for measurement of the unit cell with the indices _cell_measurement_refln_index_. ; _enumeration_range 0.0:90.0 _list yes _list_reference '_cell_measurement_refln_index_' _name '_cell_measurement_refln_theta' _type numb _type_conditions none _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _atom_sites_fract_tran_matrix_31 _category 'atom_sites' _definition ; Matrix elements used to transform Cartesian coordinates in the ATOM_SITES category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_fract_tran_vector_. x' |11 12 13| x | 1 | ( y' ) fractional = |21 22 23| ( y ) Cartesian + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_fract_tran_matrix_31' _type numb _type_conditions none _exptl_crystal_face_diffr_kappa _category 'exptl_crystal_face' _definition ; The goniometer angle settings in degrees when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer). ; _list yes _list_reference '_exptl_crystal_face_index_' _name '_exptl_crystal_face_diffr_kappa' _type numb _type_conditions none _units deg _units_detail degrees _journal_date_proofs_out _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_date_proofs_out' _type char _type_conditions none _audit_contact_author_fax _category 'audit_contact_author' _definition ; The facsimile telephone number of the author of the data block to whom correspondence should be addressed. The recommended style includes the international dialing prefix, the area code in parentheses, followed by the local number with no spaces. ; _list no _name '_audit_contact_author_fax' _type char _type_conditions none loop_ _example 12(34)9477334 12()349477334 _audit_creation_method _category audit _definition 'A description of how data were entered into the data block.' _example 'spawned by the program QBEE' _list no _name '_audit_creation_method' _type char _type_conditions none _atom_sites_solution_secondary _category 'atom_sites' _definition ; Codes which identify the methods used to locate the initial atomic sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogens were located. ; _list no _name '_atom_sites_solution_secondary' _type char _type_conditions none loop_ _enumeration _enumeration_detail difmap 'difference Fourier map' vecmap 'real-space vector search' heavy 'heavy-atom method' direct 'structure-invariant direct methods' geom 'inferred from neighbouring sites' disper 'anomalous-dispersion techniques' isomor 'isomorphous structure methods' _reflns_shell_number_unique_all _category 'reflns_shell' _definition ; The total number of measured reflections resulting from merging measured symmetry-equivalent reflections for this resolution shell. ; _enumeration_range 0: _list yes _name '_reflns_shell_number_unique_all' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_reflns_av_R_equivalents _category 'diffrn_reflns' _definition ; The residual [sum av|del(I)| / sum |av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual symmetry-equivalent intensities. ; _enumeration_range 0.0: _list no _name '_diffrn_reflns_av_R_equivalents' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _citation_book_id_ISBN _category citation _definition ; The International Standard Book Number (ISBN) code assigned to the book cited; relevant for book chapters. ; _list yes _list_reference '_citation_id' _name '_citation_book_id_ISBN' _type char _type_conditions none _diffrn_reflns_transf_matrix_12 _category 'diffrn_reflns' _definition ; Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln_index_h, *_k, *_l into the _refln_index_h, *_k, *_l indices. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33| ; _list no _name '_diffrn_reflns_transf_matrix_12' _type numb _type_conditions none _geom_bond_atom_site_label_1 _category 'geom_bond' _definition ; The labels of two atom sites that form a bond. These must match labels specified as _atom_site_label in the atom list. ; _list yes _list_link_parent '_atom_site_label' _list_mandatory yes _name '_geom_bond_atom_site_label_1' _type char _type_conditions none _geom_bond_atom_site_label_2 _category 'geom_bond' _definition ; The labels of two atom sites that form a bond. These must match labels specified as _atom_site_label in the atom list. ; _list yes _list_link_parent '_atom_site_label' _list_mandatory yes _name '_geom_bond_atom_site_label_2' _type char _type_conditions none _diffrn_refln_counts_total _category 'diffrn_refln' _definition ; The diffractometer counts for the measurements: background before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak). ; _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_counts_total' _type numb _type_conditions none _citation_journal_id_ASTM _category citation _definition ; The American Society for the Testing of Materials (ASTM) code assigned to the journal cited (also referred to as the CODEN designator of the Chemical Abstracts Service); relevant for journal articles. ; _list yes _list_reference '_citation_id' _name '_citation_journal_id_ASTM' _type char _type_conditions none _atom_site_label_component_1 _category 'atom_site' _definition ; Component 0 is normally a code which matches identically with one of the _atom_type_symbol codes. If this is the case then the rules governing the _atom_type_symbol code apply. If, however, the data item _atom_site_type_symbol is also specified in the atom site list, component 0 need not match this symbol or adhere to any of the _atom_type_symbol rules. Component 1 is referred to as the "atom number". When component 0 is the atom type code, it is used to number the sites with the same atom type. This component code must start with at least one digit which is not followed by a + or - sign (to distinguish it from the component 0 rules). Components 2 to 6 contain the identifier, residue, sequence, asymmetry identifier and alternate codes, respectively. These codes may be composed of any characters except an underline. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_label_component_1' _type char _type_conditions none _diffrn_reflns_theta_min _category 'diffrn_reflns' _definition 'Minimum theta angle in degrees for the measured intensities.' _enumeration_range 0.0:90.0 _list no _name '_diffrn_reflns_theta_min' _type numb _type_conditions none _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _atom_type_radius_bond _category 'atom_type' _definition ; The effective intra- and intermolecular bonding radii in angstroms of this atom type. ; _enumeration_range 0.0:5.0 _list yes _list_reference '_atom_type_symbol' _name '_atom_type_radius_bond' _type numb _type_conditions none _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum 5.0 5.0 5.0 0.0 0.0 0.0 _exptl_crystal_preparation _category 'exptl_crystal' _definition ; Details of crystal growth and preparation of the crystal (e.g. mounting) prior to the intensity measurements. ; _example 'mounted in an argon-filled quartz capillary' _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_preparation' _type char _type_conditions none _reflns_d_resolution_low _category reflns _definition ; The highest and lowest resolution in angstroms for the interplanar spacings in the reflections. These are the smallest and largest d values. ; _enumeration_range 0.0: _list no _name '_reflns_d_resolution_low' _type numb _type_conditions none _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _geom_torsion_site_symmetry_1 _category 'geom_torsion' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _symmetry_equiv_pos_site_id. k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; _list yes _list_reference '_geom_torsion_atom_site_label_' _name '_geom_torsion_site_symmetry_1' _type char _type_conditions none loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' '7_645' '7th symm. posn.; +a on x; -b on y' _audit_author_[] _category 'category_overview' _category.id 'audit_author' _definition ; Data items in the AUDIT_AUTHOR category record details about the author(s) of the data block. ; _list no _name '_audit_author_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _audit_author_name _audit_author_address 'Fitzgerald, Paula M. D.' ; Department of Biophysical Chemistry Merck Research Laboratories PO Box 2000, Ry80M203 Rahway New Jersey 07065 USA ; 'Van Middlesworth, J. F.' ; Department of Biophysical Chemistry Merck Research Laboratories PO Box 2000, Ry80M203 Rahway New Jersey 07065 USA ; ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; loop_ _category_mandatory.name '_audit_author_name' _database_journal_ASTM _category database _definition ; The ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service, and the journal code used in the Cambridge Structural Database. ; _list no _name '_database_journal_ASTM' _type char _type_conditions none _atom_site_label_component_4 _category 'atom_site' _definition ; Component 0 is normally a code which matches identically with one of the _atom_type_symbol codes. If this is the case then the rules governing the _atom_type_symbol code apply. If, however, the data item _atom_site_type_symbol is also specified in the atom site list, component 0 need not match this symbol or adhere to any of the _atom_type_symbol rules. Component 1 is referred to as the "atom number". When component 0 is the atom type code, it is used to number the sites with the same atom type. This component code must start with at least one digit which is not followed by a + or - sign (to distinguish it from the component 0 rules). Components 2 to 6 contain the identifier, residue, sequence, asymmetry identifier and alternate codes, respectively. These codes may be composed of any characters except an underline. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_label_component_4' _type char _type_conditions none _diffrn_refln_angle_theta _category 'diffrn_refln' _definition ; The diffractometer angles in degrees of a reflection. These correspond to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_angle_theta' _type numb _type_conditions none _units deg _units_detail degrees _citation_page_first _category citation _definition ; The first and last pages of the citation; relevant for both journal articles and book chapters. ; _list yes _list_reference '_citation_id' _name '_citation_page_first' _type char _type_conditions none _journal_page_last _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_page_last' _type char _type_conditions none _diffrn_reflns_limit_k_min _category 'diffrn_reflns' _definition ; The limits on the Miller indices of the intensities specified by _diffrn_refln_index_h, *_k, *_l. ; _list no _name '_diffrn_reflns_limit_k_min' _type numb _type_conditions none _diffrn_radiation_monochromator _category 'diffrn_radiation' _definition ; The method used to obtain monochromatic radiation. If a mono- chromator crystal is used the material and the indices of the Bragg reflection are specified. ; _list no _name '_diffrn_radiation_monochromator' _type char _type_conditions none loop_ _example 'Zr filter' 'Ge 220' none 'equatorial mounted graphite' _publ_contact_author_id_iucr _category publ _definition ; Identifier in the IUCr contact database of the author submitting the manuscript and datablock. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org). ; _example 2985 _list no _name '_publ_contact_author_id_iucr' _type char _type_conditions none _audit_block_code _category audit _definition 'A code intended to identify uniquely the current data block.' _example 'TOZ_1991-03-20' _list no _name '_audit_block_code' _type char _type_conditions none _citation_author_citation_id _category 'citation_author' _definition ; The value of _citation_author_citation_id must match an identifier specified by _citation_id in the _citation_ list. ; _list yes _list_link_parent '_citation_id' _list_mandatory yes _name '_citation_author_citation_id' _type char _type_conditions none _atom_site_fract_x _category 'atom_site' _definition 'Atom site coordinates as fractions of the _cell_length_ values.' _list yes _list_reference '_atom_site_label' _name '_atom_site_fract_x' _related_function alternate _related_item '_atom_site_Cartn_' _type numb _type_conditions esd _atom_site_fract_y _category 'atom_site' _definition 'Atom site coordinates as fractions of the _cell_length_ values.' _list yes _list_reference '_atom_site_label' _name '_atom_site_fract_y' _related_function alternate _related_item '_atom_site_Cartn_' _type numb _type_conditions esd _atom_site_fract_z _category 'atom_site' _definition 'Atom site coordinates as fractions of the _cell_length_ values.' _list yes _list_reference '_atom_site_label' _name '_atom_site_fract_z' _related_function alternate _related_item '_atom_site_Cartn_' _type numb _type_conditions esd _diffrn_detector_area_resol_mean _category 'diffrn_detector' _definition 'The resolution of an area detector, in pixels/mm.' _enumeration_range 0.0: _list no _name '_diffrn_detector_area_resol_mean' _type numb _type_conditions none _units mm^-1^ _units_detail 'pixels per millimetre' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _atom_type_radius_contact _category 'atom_type' _definition ; The effective intra- and intermolecular bonding radii in angstroms of this atom type. ; _enumeration_range 0.0:5.0 _list yes _list_reference '_atom_type_symbol' _name '_atom_type_radius_contact' _type numb _type_conditions none _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum 5.0 5.0 5.0 0.0 0.0 0.0 _diffrn_refln_scan_mode_backgd _category 'diffrn_refln' _definition ; The code identifying the mode of scanning a reflection to measure the background intensity. ; _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_scan_mode_backgd' _type char _type_conditions none loop_ _enumeration _enumeration_detail st 'stationary counter background' mo 'moving counter background' _diffrn_reflns_resolution_max _category 'diffrn_reflns' _definition ; Maximum resolution in reciprocal angstroms of the measured diffraction pattern. ; _enumeration_range 0.0: _list no _name '_diffrn_reflns_resolution_max' _related_function alternate _related_item '_diffrn_reflns_theta_max' _type numb _type_conditions none _units A^-1^ _units_detail 'reciprocal angstroms' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _space_group_symop_sg_id _category 'space_group_symop' _definition ; This must match a particular value of _space_group_id allowing the symmetry operation to be identified with a particular space group. ; _list both _list_link_parent '_space_group_id' _list_mandatory no _list_reference '_space_group_symop_id' _name '_space_group_symop_sg_id' _type numb _type_conditions none _journal_date_recd_copyright _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_date_recd_copyright' _type char _type_conditions none _refine_diff_density_min _category refine _definition ; The largest, smallest and root-mean-square-deviation, in electrons per angstrom cubed, of the final difference electron density. The *_rms value is measured with respect to the arithmetic mean density, and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of *_min and *_max values, and also for defining suitable contour levels. ; _list no _name '_refine_diff_density_min' _type numb _type_conditions esd _units 'e_A^-3^' _units_detail 'electrons per cubic angstrom' _journal_date_from_coeditor _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_date_from_coeditor' _type char _type_conditions none _chemical_temperature_sublimation _category chemical _definition 'The temperature in kelvins at which a solid sublimes. ' _enumeration_range 0.0: _example 350 _list no _name '_chemical_temperature_sublimation' _type numb _type_conditions esd _units K _units_detail kelvin loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _journal_techeditor_email _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_techeditor_email' _type char _type_conditions none _publ_body_[] _category 'category_overview' _category.id 'publ_body' _definition ; Data items in the PUBL_BODY category permit labelling of different text sections within the body of a submitted paper. Note that these should not be used in a paper which has a standard format with sections tagged by specific data names (such as in Acta Crystallographica Section C). Typically, each journal will supply a list of the specific items it requires in its Notes for Authors. ; _list no _name '_publ_body_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _publ_body_element _publ_body_label _publ_body_title _publ_body_format _publ_body_contents section 1 Introduction cif ; X-ray diffraction from a crystalline material provides information on the thermally and spatially averaged electron density in the crystal... ; section 2 Theory tex ; In the rigid-atom approximation, the dynamic electron density of an atom is described by the convolution product of the static atomic density and a probability density function, $\rho_{dyn}(\bf r) = \rho_{stat}(\bf r) * P(\bf r). \eqno(1) $ ; ; ; Example 1 - based on a paper by R. Restori & D. Schwarzenbach (1996), Acta Cryst. A52, 369-378. ; ; loop_ _publ_body_element _publ_body_label _publ_body_title _publ_body_contents section 3 ; The two-channel method for retrieval of the deformation electron density ; . subsection 3.1 'The two-channel entropy S[\D\r(r)]' ; As the wide dynamic range involved in the total electron density... ; subsection 3.2 'Uniform vs informative prior model densities' . subsubsection 3.2.1 'Use of uniform models' ; Straightforward algebra leads to expressions analogous to... ; ; ; Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens (1996), Acta Cryst. A52, 397-407. ; loop_ _category_mandatory.name '_publ_body_label' loop_ _category_key.name '_publ_body_label' '_publ_body_element' _diffrn_measured_fraction_theta_max _category diffrn _definition ; Fraction of unique (symmetry-independent) reflections measured out to _diffrn_reflns_theta_max. ; _enumeration_range 0:1.0 _list yes _name '_diffrn_measured_fraction_theta_max' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _journal_suppl_publ_pages _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_suppl_publ_pages' _type char _type_conditions none _geom_contact_publ_flag _category 'geom_contact' _definition ; This code signals if the contact distance is referred to in a publication or should be placed in a list of significant contact distances. ; _enumeration_default no _list yes _list_reference '_geom_contact_atom_site_label_' _name '_geom_contact_publ_flag' _type char _type_conditions none loop_ _enumeration _enumeration_detail no 'do not include distance in special list' n 'abbreviation for "no"' yes 'do include distance in special list' y 'abbreviation for "yes"' _audit_creation_date _category audit _definition ; A date that the data block was created. The date format is yyyy-mm-dd. ; _example 1990-07-12 _list no _name '_audit_creation_date' _type char _type_conditions none _atom_sites_Cartn_tran_matrix_32 _category 'atom_sites' _definition ; Matrix elements used to transform fractional coordinates in the ATOM_SITES category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_Cartn_tran_vector_. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| ( y ) fractional + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_Cartn_tran_matrix_32' _type numb _type_conditions none _atom_sites_Cartn_tran_matrix_33 _category 'atom_sites' _definition ; Matrix elements used to transform fractional coordinates in the ATOM_SITES category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_Cartn_tran_vector_. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| ( y ) fractional + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_Cartn_tran_matrix_33' _type numb _type_conditions none _atom_sites_Cartn_tran_matrix_31 _category 'atom_sites' _definition ; Matrix elements used to transform fractional coordinates in the ATOM_SITES category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_Cartn_tran_vector_. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| ( y ) fractional + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_Cartn_tran_matrix_31' _type numb _type_conditions none _reflns_class_R_factor_gt _category 'reflns_class' _definition ; For each reflection class, the residual factors for all reflections, and for significantly intense reflections (see _reflns_threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class_d_res_high and _reflns_class_d_res_low. This is the conventional R factor. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. See also _reflns_class_wR_factor_all definitions. ; _enumeration_range 0.0: _list yes _list_reference '_reflns_class_code' _name '_reflns_class_R_factor_gt' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _geom_torsion _category 'geom_torsion' _definition ; The torsion angle in degrees bounded by the four atom sites identified by the _geom_torsion_atom_site_label_ codes. These must match labels specified as _atom_site_label in the atom list. The torsion angle definition should be that of Klyne and Prelog. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. ; _list yes _list_reference '_geom_torsion_atom_site_label_' _name '_geom_torsion' _type numb _type_conditions esd _units deg _units_detail degrees _atom_type_scat_Cromer_Mann_c _category 'atom_type' _definition ; The Cromer-Mann scattering-factor coefficients used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5 ; _list yes _list_reference '_atom_type_symbol' _name '_atom_type_scat_Cromer_Mann_c' _type numb _type_conditions none _refln_include_status _category refln _definition ; Classification of a reflection so as to indicate its status with respect to inclusion in refinement and calculation of R factors. ; _enumeration_default o _list yes _list_reference '_refln_index_' _name '_refln_include_status' _related_function alternate _related_item '_refln_observed_status' _type char _type_conditions none loop_ _enumeration _enumeration_detail o ; (lower-case letter o for 'observed') satisfies _refine_ls_d_res_high satisfies _refine_ls_d_res_low exceeds _reflns_threshold_expression ; < ; satisfies _refine_ls_d_res_high satisfies _refine_ls_d_res_low does not exceed _reflns_threshold_expression ; - 'systematically absent reflection' x 'unreliable measurement -- not used' h 'does not satisfy _refine_ls_d_res_high' l 'does not satisfy _refine_ls_d_res_low' _diffrn_reflns_resolution_full _category 'diffrn_reflns' _definition ; The resolution in reciprocal angstroms at which the measured reflection count is close to complete. ; _enumeration_range 0.0: _list no _name '_diffrn_reflns_resolution_full' _related_function alternate _related_item '_diffrn_reflns_theta_full' _type numb _type_conditions none _units A^-1^ _units_detail 'reciprocal angstroms' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _database_code_CSD _category database _definition ; The codes are assigned by databases: Chemical Abstracts; Cambridge Structural (organic and metal-organic compounds); Inorganic Crystal Structure; Metals Data File (metal structures); NBS (NIST) Crystal Data Database (lattice parameters); Protein Data Bank; and the Powder Diffraction File (JCPDS/ICDD). ; _list no _name '_database_code_CSD' _type char _type_conditions none _diffrn_standards_number _category 'diffrn_standards' _definition ; The number of unique standard reflections used in the diffraction measurements. ; _enumeration_range 0: _list no _name '_diffrn_standards_number' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_attenuator_material _category 'diffrn_attenuator' _definition 'Material from which the attenuator is made.' _list yes _list_reference '_diffrn_attenuator_code' _name '_diffrn_attenuator_material' _type char _type_conditions none _refine_ls_wR_factor_all _category refine _definition ; Weighted residual factors for all reflections. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. See also the _refine_ls_R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine_ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine_ls_structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections ; _enumeration_range 0.0: _list no _name '_refine_ls_wR_factor_all' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _symmetry_Int_Tables_number _category symmetry _definition ; Space-group number from International Tables for Crystallography, Vol. A (1987). ; _enumeration_range 1:230 _list no _name '_symmetry_Int_Tables_number' _related_function replace _related_item '_space_group_IT_number' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 230.0 230.0 230.0 1.0 1.0 1.0 _diffrn_reflns_class_av_sgI/I _category 'diffrn_reflns_class' _definition ; Measure [sum|u(net I)|/sum|net I|] for all measured intensities in a reflection class. ; _enumeration_range 0.0: _list yes _list_reference '_diffrn_reflns_class_code' _name '_diffrn_reflns_class_av_sgI/I' _related_function replace _related_item '_diffrn_reflns_class_av_uI/I' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_source_target _category 'diffrn_source' _definition ; The chemical element symbol for the X-ray target (usually the anode) used for generation of X-rays. This can be used also for spallation sources. ; _list no _name '_diffrn_source_target' _type char _type_conditions none loop_ _enumeration H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr _refine_ls_abs_structure_Rogers _category refine _definition ; The measure of absolute structure as defined by Rogers. The value must lie in the 99.97% Gaussian confidence interval -1 -3u =< \h =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration_range of -1.0:1.0 is correctly interpreted as meaning (-1.0 - 3u) =< \h =< (1.0 + 3u). Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741. ; _enumeration_range -1.0:1.0 _list no _name '_refine_ls_abs_structure_Rogers' _type numb _type_conditions esd loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 -1.0 -1.0 -1.0 _citation_author_name _category 'citation_author' _definition ; Name of an author of the citation; relevant for both journal articles and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; _list yes _list_mandatory yes _name '_citation_author_name' _type char _type_conditions none loop_ _example 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' 'M\"uller, H.A.' 'Ross II, C.R.' _refine_ls_number_restraints _category refine _definition ; The number of restrained parameters. These are parameters which are not directly dependent on another refined parameter. Often restrained parameters involve geometry or energy dependencies. See also _atom_site_constraints and _atom_site_refinement_flags. A general description of refinement constraints may appear in _refine_special_details. ; _enumeration_range 0: _list no _name '_refine_ls_number_restraints' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _refine_ls_number_constraints _category refine _definition ; The number of constrained (non-refined or dependent) parameters in the least-squares process. These may be due to symmetry or any other constraint process (e.g. rigid-body refinement). See also _atom_site_constraints and _atom_site_refinement_flags. A general description of constraints may appear in _refine_special_details. ; _enumeration_default 0 _enumeration_range 0: _list no _name '_refine_ls_number_constraints' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_standard_refln_[] _category 'category_overview' _category.id 'diffrn_standard_refln' _definition ; Data items in the DIFFRN_STANDARD_REFLN category record details about the reflections treated as standards during the measurement of diffraction intensities. Note that these are the individual standard reflections, not the results of the analysis of the standard reflections. ; _list no _name '_diffrn_standard_refln_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 2 4 1 9 1 3 0 10 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; loop_ _category_mandatory.name '_diffrn_standard_refln_index_h' '_diffrn_standard_refln_index_k' '_diffrn_standard_refln_index_l' _reflns_shell_Rmerge_F_gt _category 'reflns_shell' _definition ; The value of Rmerge(F) for significantly intense reflections (see _reflns_threshold_expression) in a given shell. sum~i~ ( sum~j~ | F~j~ - | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ ) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; _enumeration_range 0.0: _list yes _name '_reflns_shell_Rmerge_F_gt' _related_function alternate _related_item '_reflns_shell_Rmerge_F_obs' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_radiation_source _category 'diffrn_source' _definition 'The source of radiation.' _list no _name '_diffrn_radiation_source' _related_function replace _related_item '_diffrn_source' _type char _type_conditions none _atom_site_refinement_flags _category 'atom_site' _definition ; A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. This item should not be used. It has been replaced by _atom_site_refinement_flags_posn, *_adp and *_occupancy. It is retained in this dictionary only to provide compatibility with legacy CIFs. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_refinement_flags' _type char _type_conditions none loop_ _related_function _related_item replace '_atom_site_refinement_flags_posn' replace '_atom_site_refinement_flags_adp' replace '_atom_site_refinement_flags_occupancy' loop_ _enumeration _enumeration_detail . 'no refinement constraints' S 'special position constraint on site' G 'rigid group refinement of site' R 'riding-atom site attached to non-riding atom' D 'distance or angle restraint on site' T 'thermal displacement constraints' U 'Uiso or Uij restraint (rigid bond)' P 'partial occupancy constraint' _journal_name_full _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_name_full' _type char _type_conditions none _diffrn_refln_class_code _category 'diffrn_refln' _definition ; The code identifying the class to which this reflection has been assigned. This code must match a value of _diffrn_reflns_class_code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. ; _list yes _list_link_parent '_diffrn_reflns_class_code' _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_class_code' _type char _type_conditions none _diffrn_orient_refln_angle_theta _category 'diffrn_orient_refln' _definition ; Diffractometer angles in degrees of a reflection used to define the orientation matrix. See _diffrn_orient_matrix_UB_ and _diffrn_orient_refln_index_h, *_k and *_l. ; _list yes _list_reference '_diffrn_orient_refln_index_' _name '_diffrn_orient_refln_angle_theta' _type numb _type_conditions none _units deg _units_detail degrees _diffrn_refln_counts_peak _category 'diffrn_refln' _definition ; The diffractometer counts for the measurements: background before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak). ; _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_counts_peak' _type numb _type_conditions none _atom_site_thermal_displace_type _category 'atom_site' _definition ; A standard code used to describe the type of atomic displacement parameters used for the site. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_thermal_displace_type' _related_function replace _related_item '_atom_site_adp_type' _type char _type_conditions none loop_ _enumeration _enumeration_detail Uani 'anisotropic Uij' Uiso 'isotropic U' Uovl 'overall U' Umpe 'multipole expansion U' Bani 'anisotropic Bij' Biso 'isotropic B' Bovl 'overall B' _citation_journal_id_ISSN _category citation _definition ; The International Standard Serial Number (ISSN) code assigned to the journal cited; relevant for journal articles. ; _list yes _list_reference '_citation_id' _name '_citation_journal_id_ISSN' _type char _type_conditions none _valence_param_Ro _category 'valence_param' _definition ; The bond valence parameter Ro used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R. ; _list yes _list_reference '_valence_param_id' _name '_valence_param_Ro' _type numb _type_conditions none _units A _units_detail Angstrom _atom_type_scat_Cromer_Mann_a2 _category 'atom_type' _definition ; The Cromer-Mann scattering-factor coefficients used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5 ; _list yes _list_reference '_atom_type_symbol' _name '_atom_type_scat_Cromer_Mann_a2' _type numb _type_conditions none _atom_type_scat_versus_stol_list _category 'atom_type' _definition ; A table of scattering factors as a function of sin theta over lambda. This table should be well commented to indicate the items present. Regularly formatted lists are strongly recommended. ; _list yes _list_reference '_atom_type_symbol' _name '_atom_type_scat_versus_stol_list' _type char _type_conditions none _reflns_scale_meas_F _category 'reflns_scale' _definition 'Scales associated with _reflns_scale_group_code.' _enumeration_range 0.0: _list yes _list_reference '_reflns_scale_group_code' _name '_reflns_scale_meas_F' _type numb _type_conditions esd loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _atom_site_aniso_type_symbol _category 'atom_site' _definition ; This _atom_type_symbol code links the anisotropic atom parameters to the atom type data associated with this site and must match one of the _atom_type_symbol codes in this list. ; _list yes _list_link_parent '_atom_site_type_symbol' _list_reference '_atom_site_aniso_label' _name '_atom_site_aniso_type_symbol' _type char _type_conditions none _chemical_name_structure_type _category chemical _definition ; Commonly used structure-type name. Usually only applied to minerals or inorganic compounds. ; _list no _name '_chemical_name_structure_type' _type char _type_conditions none loop_ _example perovskite sphalerite A15 _symmetry_[] _category 'category_overview' _category.id symmetry _definition ; Data items in the SYMMETRY category record details about the space-group symmetry. ; _list no _name '_symmetry_[]' _type null _type_conditions none loop_ _example _example_detail ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; _reflns_shell_d_res_high _category 'reflns_shell' _definition ; The highest resolution in angstroms for the interplanar spacing in the reflections in this shell. This is the smallest d value. ; _enumeration_range 0.0: _list yes _name '_reflns_shell_d_res_high' _type numb _type_conditions none _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _reflns_threshold_expression _category reflns _definition ; The threshold, usually based on multiples of u(I), u(F^2^) or u(F), that serves to identify significantly intense reflections, the number of which is given by _reflns_number_gt. These reflections are used in the calculation of _refine_ls_R_factor_gt. ; _example I>2u(I) _list no _name '_reflns_threshold_expression' _related_function alternate _related_item '_reflns_observed_criterion' _type char _type_conditions none _citation_journal_full _category citation _definition 'Full name of the journal cited; relevant for journal articles.' _example 'Journal of Molecular Biology' _list yes _list_reference '_citation_id' _name '_citation_journal_full' _type char _type_conditions none _diffrn_radiation_polarisn_norm _category 'diffrn_radiation' _definition ; The angle in degrees, as viewed from the specimen, between the perpendicular component of the polarisation and the diffraction plane. See _diffrn_radiation_polarisn_ratio. ; _enumeration_range -180.0:180.0 _list no _name '_diffrn_radiation_polarisn_norm' _type numb _type_conditions none _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 _exptl_crystal_face_diffr_phi _category 'exptl_crystal_face' _definition ; The goniometer angle settings in degrees when the perpendicular to the specified crystal face is aligned along a specified direction (e.g. the bisector of the incident and reflected beams in an optical goniometer). ; _list yes _list_reference '_exptl_crystal_face_index_' _name '_exptl_crystal_face_diffr_phi' _type numb _type_conditions none _units deg _units_detail degrees _database_code_CAS _category database _definition ; The codes are assigned by databases: Chemical Abstracts; Cambridge Structural (organic and metal-organic compounds); Inorganic Crystal Structure; Metals Data File (metal structures); NBS (NIST) Crystal Data Database (lattice parameters); Protein Data Bank; and the Powder Diffraction File (JCPDS/ICDD). ; _list no _name '_database_code_CAS' _type char _type_conditions none _publ_manuscript_incl_[] _category 'category_overview' _category.id 'publ_manuscript_incl' _definition ; Data items in the PUBL_MANUSCRIPT_INCL category allow the authors of a manuscript submitted for publication to list data names that should be added to the standard request list employed by journal printing software. Although these fields are primarily intended to identify CIF data items that the author wishes to include in a published paper, they can also be used to identify data names created so that non-CIF items can be included in the publication. Note that *_item names MUST be enclosed in single quotes. ; _list no _name '_publ_manuscript_incl_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn # # Include Hydrogen Bonding Geometry Description # ============================================= # Name explanation standard? # ---- ----------- --------- '_geom_hbond_atom_site_label_D' 'H-bond donor' yes '_geom_hbond_atom_site_label_H' 'H-bond hydrogen' yes '_geom_hbond_atom_site_label_A' 'H-bond acceptor' yes '_geom_hbond_distance_DH' 'H-bond D-H' yes '_geom_hbond_distance_HA' 'H-bond H...A' yes '_geom_hbond_distance_DA' 'H-bond D...A' yes '_geom_hbond_angle_DHA' 'H-bond D-H...A' yes ; ; Example 1 - directive to include hydrogen bonding table, including cosmetic headings in comments. ; ; loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn '_atom_site_symmetry_multiplicity' 'to emphasise special sites' yes '_chemical_compound_source' 'rare material, unusual source' yes '_reflns_d_resolution_high' 'limited data is a problem here' yes '_crystal_magnetic_permeability' 'unusual value for this material' no ; ; Example 2 - hypothetical example including both standard CIF data items and a non-CIF quantity which the author wishes to list. ; loop_ _category_mandatory.name '_publ_manuscript_incl_extra_item' _space_group_name_H-M_alt _category 'space_group' _definition ; _space_group_name_H-M_alt allows for any Hermann-Mauguin symbol to be given. The way in which this item is used is determined by the user and in general is not intended to be interpreted by computer. It may, for example, be used to give one of the extended Hermann-Mauguin symbols given in Table 4.3.1 of International Tables for Crystallography Vol. A (1995) or a Hermann-Mauguin symbol for a conventional or unconventional setting. Each component of the space group name is separated by a space or underscore. The use of space is strongly recommended. The underscore is only retained because it was used in earlier archived files. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space group type uniquely but a given space group type may be described by more than one Hermann-Mauguin symbol. The space group type is best described using _space_group_IT_number. The Hermann-Mauguin symbol may contain information on the choice of basis though not on the choice of origin. To define the setting uniquely use _space_group_name_Hall or list the symmetry operations. ; _list both _list_reference '_space_group_id' _name '_space_group_name_H-M_alt' _related_function alternate _related_item '_symmetry_space_group_name_H-M' _type char _type_conditions none loop_ _example _example_detail ; loop_ _space_group_name_H-M_alt 'C m c m' 'C 2/c 2/m 21/m' 'A m a m' ; 'three examples for the space group number 63' _citation_journal_id_CSD _category citation _definition ; The Cambridge Structural Database (CSD) code assigned to the journal cited; relevant for journal articles. This is also the system used at the Protein Data Bank (PDB). ; _example 0070 _list yes _list_reference '_citation_id' _name '_citation_journal_id_CSD' _type char _type_conditions none _atom_site_aniso_U_23 _category 'atom_site' _definition ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. ; _list yes _list_reference '_atom_site_aniso_label' _name '_atom_site_aniso_U_23' _related_function conversion _related_item '_atom_site_aniso_B_' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' _diffrn_detector_details _category 'diffrn_detector' _definition 'A description of special aspects of the radiation detector.' _list no _name '_diffrn_detector_details' _type char _type_conditions none _diffrn_orient_refln_[] _category 'category_overview' _category.id 'diffrn_orient_refln' _definition ; Data items in the DIFFRN_ORIENT_REFLN category record details about the reflections that define the orientation matrix used in measurement of diffraction intensities. ; _list no _name '_diffrn_orient_refln_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _diffrn_orient_refln_index_h _diffrn_orient_refln_index_k _diffrn_orient_refln_index_l _diffrn_orient_refln_angle_theta _diffrn_orient_refln_angle_phi _diffrn_orient_refln_angle_omega _diffrn_orient_refln_angle_kappa -3 2 3 7.35 44.74 2.62 17.53 -4 1 0 9.26 83.27 8.06 5.79 0 0 6 5.85 -43.93 -25.36 86.20 2 1 3 7.36 -57.87 6.26 5.42 0 0 -6 5.85 -161.59 36.96 -86.79 -3 1 0 6.74 80.28 5.87 2.60 2 0 3 5.86 -76.86 -0.17 21.34 0 0 12 11.78 -44.02 -19.51 86.41 0 0 -12 11.78 -161.67 42.81 -86.61 -5 1 0 11.75 86.24 9.16 7.44 0 4 6 11.82 -19.82 10.45 4.19 5 0 6 14.13 -77.28 10.17 15.34 8 0 0 20.79 -77.08 25.30 -13.96 ; 'Example 1 - typical output listing from Enraf-Nonius CAD-4 diffractometer.' loop_ _category_mandatory.name '_diffrn_orient_refln_index_k' '_diffrn_orient_refln_index_h' '_diffrn_orient_refln_index_l' _computing_[] _category 'category_overview' _category.id computing _definition ; Data items in the COMPUTING category record details about the computer programs used in the crystal structure analysis. ; _list no _name '_computing_[]' _type null _type_conditions none loop_ _example _example_detail ; _computing_data_collection 'CAD-4 (Enraf-Nonius, 1989)' _computing_cell_refinement 'CAD-4 (Enraf-Nonius, 1989)' _computing_data_reduction 'CFEO (Solans, 1978)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material 'PARST (Nardelli, 1983)' ; ; Example 1 - Rodr\'iguez-Romero, Ruiz-P\'erez & Solans [(1996). Acta Cryst. C52, 1415-1417]. ; _diffrn_radiation_polarisn_ratio _category 'diffrn_radiation' _definition ; Polarisation ratio of the diffraction beam incident on the crystal. It is the ratio of the perpendicularly polarised to the parallel polarised component of the radiation. The perpendicular component forms an angle of _diffrn_radiation_polarisn_norm to the normal to the diffraction plane of the sample (i.e. the plane containing the incident and reflected beams). ; _enumeration_range 0.0: _list no _name '_diffrn_radiation_polarisn_ratio' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _exptl_absorpt_correction_T_max _category exptl _definition ; The maximum and minimum transmission factors for the crystal and radiation. These factors are also referred to as the absorption correction A or 1/A*. ; _enumeration_range 0.0:1.0 _list no _name '_exptl_absorpt_correction_T_max' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _refine_ls_matrix_type _category refine _definition 'Type of matrix used to accumulate the least-squares derivatives.' _enumeration_default full _list no _name '_refine_ls_matrix_type' _type char _type_conditions none loop_ _enumeration _enumeration_detail full full fullcycle 'full with fixed elements per cycle' atomblock 'block diagonal per atom' userblock 'user-defined blocks' diagonal 'diagonal elements only' sparse 'selected elements only' _diffrn_radiation_wavelength_id _category 'diffrn_radiation_wavelength' _definition ; An arbitrary code identifying each value of _diffrn_radiation_wavelength. Items in the DIFFRN_RADIATION category are looped when multiple wavelengths are used. This code is used to link with the _diffrn_refln_ list. It must match with one of the _diffrn_refln_wavelength_id codes. ; _list yes _list_link_child '_diffrn_refln_wavelength_id' _list_mandatory yes _name '_diffrn_radiation_wavelength_id' _type char _type_conditions none loop_ _example x1 x2 neut _audit_link_[] _category 'category_overview' _category.id 'audit_link' _definition ; Data items in the AUDIT_LINK category record details about the relationships between data blocks in the current CIF. ; _list no _name '_audit_link_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _audit_link_block_code _audit_link_block_description . 'discursive text of paper with two structures' morA_(1) 'structure 1 of 2' morA_(2) 'structure 2 of 2' ; ; Example 1 - multiple structure paper, as illustrated in A Guide to CIF for Authors (1995). IUCr: Chester. ; ; loop_ _audit_link_block_code _audit_link_block_description . 'publication details' KSE_COM 'experimental data common to ref./mod. structures' KSE_REF 'reference structure' KSE_MOD 'modulated structure' ; ; Example 2 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~. ; loop_ _category_mandatory.name '_audit_link_block_code' _reflns_scale_group_code _category 'reflns_scale' _definition ; The code identifying a scale _reflns_scale_meas_. These are linked to the _refln_ list by the _refln_scale_group_code. These codes need not correspond to those in the _diffrn_scale_ list. ; _list yes _list_link_child '_refln_scale_group_code' _list_mandatory yes _name '_reflns_scale_group_code' _type char _type_conditions none _refine_ls_restrained_S_obs _category refine _definition ; The least-squares goodness-of-fit parameter S' for observed reflections, after the final cycle of least squares. This parameter explicitly includes the restraints applied in the least-squares process. See also _refine_ls_goodness_of_fit_ definitions. {sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } S' = { -------------------------------------------------- } { N~ref~ + N~restr~ - N~param~ } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the observed coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/square of standard uncertainty (e.s.d.)] P(calc) = the calculated restraint values P(targ) = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine_ls_number_reflns) N~restr~ = the number of restraints (see _refine_ls_number_restraints) N~param~ = the number of refined parameters (see _refine_ls_number_parameters) sum is taken over the specified reflections sum~r~ is taken over the restraints ; _enumeration_range 0.0: _list no _name '_refine_ls_restrained_S_obs' _related_function replace _related_item '_refine_ls_restrained_S_gt' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _reflns_class_R_I_factor _category 'reflns_class' _definition ; For each reflection class, the residual factor R(I) for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns_threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements of powder data, where it is referred to as R~B~ or R~Bragg~ sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the reflections of this class. ; _enumeration_range 0.0: _list yes _list_reference '_reflns_class_code' _name '_reflns_class_R_I_factor' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _atom_site_refinement_flags_posn _category 'atom_site' _definition ; A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_refinement_flags_posn' _related_function alternate _related_item '_atom_site_refinement_flags_posn' _type char _type_conditions none loop_ _enumeration _enumeration_detail . 'no constraints on positional coordinates' D 'distance or angle restraint on positional coordinates' G 'rigid group refinement of positional coordinates' R 'riding-atom site attached to non-riding atom' S 'special position constraint on positional coordinates' DG 'combination of the above constraints' DR 'combination of the above constraints' DS 'combination of the above constraints' GR 'combination of the above constraints' GS 'combination of the above constraints' RS 'combination of the above constraints' DGR 'combination of the above constraints' DGS 'combination of the above constraints' DRS 'combination of the above constraints' GRS 'combination of the above constraints' DGRS 'combination of the above constraints' _geom_bond_site_symmetry_2 _category 'geom_bond' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _symmetry_equiv_pos_site_id. k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the bond. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; _list yes _list_reference '_geom_bond_atom_site_label_' _name '_geom_bond_site_symmetry_2' _type char _type_conditions none loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' '7_645' '7th symm. posn.; +a on x; -b on y' _exptl_crystal_colour _category 'exptl_crystal' _definition 'The colour of the crystal.' _example 'dark green' _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_colour' _type char _type_conditions none loop_ _related_function _related_item alternate '_exptl_crystal_colour_lustre' alternate '_exptl_crystal_colour_modifier' alternate '_exptl_crystal_colour_primary' _symmetry_equiv_pos_site_id _category 'symmetry_equiv' _definition ; A code identifying each entry in the _symmetry_equiv_pos_as_xyz list. It is normally the sequence number of the entry in that list, and should be identified with the code 'n' in _geom_*_symmetry_ codes of the form 'n_klm'. ; _list yes _list_reference '_symmetry_equiv_pos_as_xyz' _name '_symmetry_equiv_pos_site_id' _related_function replace _related_item '_space_group_symop_id' _type numb _type_conditions none _chemical_formula_sum _category 'chemical_formula' _definition ; See _chemical_formula_[] for the rules for writing chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in general rule 5 in _chemical_formula_[]. Parentheses are not normally used. ; _list no _name '_chemical_formula_sum' _type char _type_conditions none loop_ _example 'C18 H19 N7 O8 S' _publ_contact_letter _category publ _definition 'A letter submitted to the journal editor by the contact author.' _list no _name '_publ_contact_letter' _type char _type_conditions none _atom_sites_Cartn_tran_matrix_12 _category 'atom_sites' _definition ; Matrix elements used to transform fractional coordinates in the ATOM_SITES category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_Cartn_tran_vector_. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| ( y ) fractional + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_Cartn_tran_matrix_12' _type numb _type_conditions none _chemical_conn_atom_type_symbol _category 'chemical_conn_atom' _definition ; A code identifying the atom type. This code must match an _atom_type_symbol code in the _atom_type_ list; or be a recognisable element symbol. ; _list yes _list_mandatory yes _name '_chemical_conn_atom_type_symbol' _type char _type_conditions none _atom_type_scat_dispersion_real _category 'atom_type' _definition ; The imaginary and real components of the anomalous dispersion scattering factors, f'' and f', in electrons, for this atom type and the radiation given in _diffrn_radiation_wavelength. ; _enumeration_default 0.0 _list yes _list_reference '_atom_type_symbol' _name '_atom_type_scat_dispersion_real' _type numb _type_conditions none _diffrn_orient_refln_angle_phi _category 'diffrn_orient_refln' _definition ; Diffractometer angles in degrees of a reflection used to define the orientation matrix. See _diffrn_orient_matrix_UB_ and _diffrn_orient_refln_index_h, *_k and *_l. ; _list yes _list_reference '_diffrn_orient_refln_index_' _name '_diffrn_orient_refln_angle_phi' _type numb _type_conditions none _units deg _units_detail degrees _geom_torsion_publ_flag _category 'geom_torsion' _definition ; This code signals if the torsion angle is referred to in a publication or should be placed in a table of significant torsion angles. ; _enumeration_default no _list yes _list_reference '_geom_torsion_atom_site_label_' _name '_geom_torsion_publ_flag' _type char _type_conditions none loop_ _enumeration _enumeration_detail no 'do not include angle in special list' n 'abbreviation for "no"' yes 'do include angle in special list' y 'abbreviation for "yes"' _cell_measurement_theta_max _category cell _definition ; The maximum and minimum theta angles in degrees of reflections used to measure the unit cell. ; _enumeration_range 0.0:90.0 _list no _name '_cell_measurement_theta_max' _type numb _type_conditions none _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _refine_ls_restrained_S_gt _category refine _definition ; The least-squares goodness-of-fit parameter S' for significantly intense reflections (satisfying _reflns_threshold_expression) after the final cycle of least squares. This parameter explicitly includes the restraints applied in the least-squares process. See also _refine_ls_goodness_of_fit_ definitions. {sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } S' = { -------------------------------------------------- } { N~ref~ + N~restr~ - N~param~ } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the observed coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/square of standard uncertainty (e.s.d.)] P(calc) = the calculated restraint values P(targ) = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine_ls_number_reflns) N~restr~ = the number of restraints (see _refine_ls_number_restraints) N~param~ = the number of refined parameters (see _refine_ls_number_parameters) sum is taken over the specified reflections sum~r~ is taken over the restraints ; _enumeration_range 0.0: _list no _name '_refine_ls_restrained_S_gt' _related_function alternate _related_item '_refine_ls_restrained_S_obs' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_orient_matrix_UB_22 _category 'diffrn_orient_matrix' _definition ; The elements of the diffractometer orientation matrix. These define the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See _diffrn_orient_matrix_type. ; _list no _name '_diffrn_orient_matrix_UB_22' _type numb _type_conditions none _diffrn_orient_matrix_UB_23 _category 'diffrn_orient_matrix' _definition ; The elements of the diffractometer orientation matrix. These define the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See _diffrn_orient_matrix_type. ; _list no _name '_diffrn_orient_matrix_UB_23' _type numb _type_conditions none _citation_[] _category 'category_overview' _category.id citation _definition ; Data items in the CITATION category record details about the literature cited relevant to the contents of the data block. ; _list no _name '_citation_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _citation_id _citation_coordinate_linkage _citation_title _citation_country _citation_page_first _citation_page_last _citation_year _citation_journal_abbrev _citation_journal_volume _citation_journal_issue _citation_journal_id_ASTM _citation_journal_id_ISSN _citation_book_title _citation_book_publisher _citation_book_id_ISBN _citation_special_details primary yes ; Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-Angstroms resolution. ; US 14209 14219 1990 'J. Biol. Chem.' 265 . HBCHA3 0021-9258 . . . ; The publication that directly relates to this coordinate set. ; 2 no ; Three-dimensional structure of aspartyl-protease from human immunodeficiency virus HIV-1. ; UK 615 619 1989 'Nature' 337 . NATUAS 0028-0836 . . . ; Determination of the structure of the unliganded enzyme. ; 3 no ; Crystallization of the aspartylprotease from human immunodeficiency virus, HIV-1. ; US 1919 1921 1989 'J. Biol. Chem.' 264 . HBCHA3 0021-9258 . . . ; Crystallization of the unliganded enzyme. ; ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; loop_ _category_mandatory.name '_citation_id' _chemical_conn_atom_display_x _category 'chemical_conn_atom' _definition ; The 2D Cartesian coordinates (x,y) of the position of this atom in a recognisable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure. If absent, values will be assigned by the journal or database staff. ; _enumeration_range 0.0:1.0 _list yes _list_reference '_chemical_conn_atom_type_symbol' _name '_chemical_conn_atom_display_x' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _diffrn_measurement_[] _category 'category_overview' _category.id 'diffrn_measurement' _definition ; Data items in the DIFFRN_MEASUREMENT category refer to the mounting of the sample and to the goniometer on which it is mounted. ; _list no _name '_diffrn_measurement_[]' _type null _type_conditions none loop_ _example _example_detail ; _diffrn_measurement_device_type 'Philips PW1100/20 diffractometer' _diffrn_measurement_method \q/2\q ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; _refln_B_meas _category refln _definition ; The calculated and measured structure-factor component B (in electrons for X-ray diffraction). B =|F|sin(phase) ; _list yes _list_reference '_refln_index_' _name '_refln_B_meas' _type numb _type_conditions none _diffrn_ambient_pressure_lt _category diffrn _definition ; The mean hydrostatic pressure in kilopascals above which (*_gt) or below which (*_lt) the intensities were measured. These items allow for a pressure range to be given. _diffrn_ambient_pressure should always be used in preference to these items whenever possible. ; _enumeration_range 0.0: _list no _name '_diffrn_ambient_pressure_lt' _related_function alternate _related_item '_diffrn_ambient_pressure' _type numb _type_conditions none _units kPa _units_detail kilopascals loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _database_CSD_history _category database _definition ; A history of changes made by the Cambridge Crystallographic Data Centre and incorporated into the Cambridge Structural Database (CSD). ; _list no _name '_database_CSD_history' _type char _type_conditions none _exptl_crystal_thermal_history _category 'exptl_crystal' _definition ; Relevant details concerning the thermal history of the sample. ; _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_thermal_history' _type char _type_conditions none _cell_measurement_reflns_used _category cell _definition ; The total number of reflections used to determine the unit cell. These reflections may be specified as _cell_measurement_refln_ data items. ; _list no _name '_cell_measurement_reflns_used' _type numb _type_conditions none _refine_ls_goodness_of_fit_ref _category refine _definition ; The least-squares goodness-of-fit parameter S for all reflections included in the refinement, after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least squares. See also _refine_ls_restrained_S_ definitions. { sum | w | Y(obs) - Y(calc) |^2^ | }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; _enumeration_range 0.0: _list no _name '_refine_ls_goodness_of_fit_ref' _type numb _type_conditions esd loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _audit_contact_author_address _category 'audit_contact_author' _definition ; The mailing address of the author of the data block to whom correspondence should be addressed. ; _example ; Department Institute Street City and postcode COUNTRY ; _list no _name '_audit_contact_author_address' _type char _type_conditions none _atom_sites_fract_tran_matrix_33 _category 'atom_sites' _definition ; Matrix elements used to transform Cartesian coordinates in the ATOM_SITES category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_fract_tran_vector_. x' |11 12 13| x | 1 | ( y' ) fractional = |21 22 23| ( y ) Cartesian + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_fract_tran_matrix_33' _type numb _type_conditions none _refln_crystal_id _category refln _definition ; Code identifying each crystal if multiple crystals are used. Is used to link with _exptl_crystal_id in the _exptl_crystal_ list. ; _list yes _list_link_parent '_exptl_crystal_id' _list_reference '_refln_index_' _name '_refln_crystal_id' _type char _type_conditions none _refine_ls_shift/su_max _category refine _definition ; The largest ratio of the final least-squares parameter shift divided by the final standard uncertainty. ; _enumeration_range 0.0: _list no _name '_refine_ls_shift/su_max' _related_function alternate _related_item '_refine_ls_shift/esd_max' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_refln_counts_bg_2 _category 'diffrn_refln' _definition ; The diffractometer counts for the measurements: background before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak). ; _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_counts_bg_2' _type numb _type_conditions none _audit_contact_author_email _category 'audit_contact_author' _definition ; The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognisable to international networks. ; _list no _name '_audit_contact_author_email' _type char _type_conditions none loop_ _example name@host.domain.country bm@iucr.org _exptl_crystal_colour_lustre _category 'exptl_crystal' _definition ; The enumeration list of standardized names developed for the International Center for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal_colour_modifier with _exptl_crystal_colour_primary, as in 'dark-green', 'bluish-violet', if necessary combined with _exptl_crystal_colour_lustre, as in 'metallic-green'. ; _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_colour_lustre' _related_function alternate _related_item '_exptl_crystal_colour' _type char _type_conditions none loop_ _enumeration metallic dull clear _diffrn_detector_[] _category 'category_overview' _category.id 'diffrn_detector' _definition ; Data items in the DIFFRN_DETECTOR category describe the detector used to measure the scattered radiation, including any analyser and post-sample collimation. ; _list no _name '_diffrn_detector_[]' _type null _type_conditions none loop_ _example _example_detail ; _diffrn_detector 'multiwire' _diffrn_detector_type 'Siemens' ; ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _atom_site_type_symbol _category 'atom_site' _definition ; A code to identify the atom specie(s) occupying this site. This code must match a corresponding _atom_type_symbol. The specification of this code is optional if component 0 of the _atom_site_label is used for this purpose. See _atom_type_symbol. ; _list yes _list_link_child '_atom_site_aniso_type_symbol' _list_link_parent '_atom_type_symbol' _list_reference '_atom_site_label' _name '_atom_site_type_symbol' _type char _type_conditions none loop_ _example Cu Cu2+ dummy Fe3+Ni2+ S- H* H(SDS) _diffrn_orient_refln_angle_kappa _category 'diffrn_orient_refln' _definition ; Diffractometer angles in degrees of a reflection used to define the orientation matrix. See _diffrn_orient_matrix_UB_ and _diffrn_orient_refln_index_h, *_k and *_l. ; _list yes _list_reference '_diffrn_orient_refln_index_' _name '_diffrn_orient_refln_angle_kappa' _type numb _type_conditions none _units deg _units_detail degrees _atom_type_[] _category 'category_overview' _category.id 'atom_type' _definition ; Data items in the ATOM_TYPE category record details about properties of the atoms that occupy the atom sites, such as the atomic scattering factors. ; _list no _name '_atom_type_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 72 .017 .009 International_Tables_Vol_IV_Table_2.2B H 0 100 0 0 International_Tables_Vol_IV_Table_2.2B O 0 12 .047 .032 International_Tables_Vol_IV_Table_2.2B N 0 4 .029 .018 International_Tables_Vol_IV_Table_2.2B ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; loop_ _category_mandatory.name '_atom_type_symbol' _diffrn_reflns_[] _category 'category_overview' _category.id 'diffrn_reflns' _definition ; Data items in the DIFFRN_REFLNS category record details about the set of intensities measured in the diffraction experiment. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements. The DIFFRN_REFLNS data items are not looped. (The DIFFRN_REFLN data items refer to individual intensity measurements, and must be included in looped lists.) ; _list no _name '_diffrn_reflns_[]' _type null _type_conditions none loop_ _example _example_detail ; _diffrn_reflns_number 1592 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_av_unetI/netI .027 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.71 _diffrn_reflns_theta_max 61.97 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; _database_code_depnum_ccdc_archive _category database _definition ; Deposition numbers assigned by the Cambridge Crystallographic Data Centre (CCDC) to files containing structural information archived by the CCDC. ; _list no _name '_database_code_depnum_ccdc_archive' _type char _type_conditions none _atom_sites_Cartn_transform_axes _category 'atom_sites' _definition ; A description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites_Cartn_tran_matrix_. ; _example 'a parallel to x; b in the plane of y & z' _list no _name '_atom_sites_Cartn_transform_axes' _type char _type_conditions none _publ_section_acknowledgements _category publ _definition ; The sections of a manuscript if submitted in parts. As an alternative see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _list no _name '_publ_section_acknowledgements' _type char _type_conditions none _diffrn_detector _category 'diffrn_detector' _definition 'The general class of the radiation detector.' _list no _name '_diffrn_detector' _related_function alternate _related_item '_diffrn_radiation_detector' _type char _type_conditions none loop_ _example 'photographic film' 'scintillation counter' 'CCD plate' 'BF~3~ counter' _refine_ls_class_code _category 'refine_ls_class' _definition ; The code identifying a certain reflection class. This code must match a _reflns_class_code. ; _list yes _list_link_parent '_reflns_class_code' _name '_refine_ls_class_code' _type char _type_conditions none loop_ _example 1 m1 s2 _diffrn_measurement_details _category 'diffrn_measurement' _definition 'A description of special aspects of the intensity measurement.' _example '440 frames of 0.25\%' _list no _name '_diffrn_measurement_details' _type char _type_conditions none _diffrn_refln_angle_omega _category 'diffrn_refln' _definition ; The diffractometer angles in degrees of a reflection. These correspond to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_angle_omega' _type numb _type_conditions none _units deg _units_detail degrees _audit_author_address _category 'audit_author' _definition ; The address of an author of this data block. If there are multiple authors, _audit_author_address is looped with _audit_author_name. ; _example ; Department Institute Street City and postcode COUNTRY ; _list yes _list_reference '_audit_author_name' _name '_audit_author_address' _type char _type_conditions none _refine_ls_goodness_of_fit_all _category refine _definition ; The least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least squares. See also _refine_ls_restrained_S_ definitions. { sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; _enumeration_range 0.0: _list no _name '_refine_ls_goodness_of_fit_all' _type numb _type_conditions esd loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _refine_ls_R_factor_all _category refine _definition ; Residual factor for all reflections satisfying the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. This is the conventional R factor. See also _refine_ls_wR_factor_ definitions. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; _enumeration_range 0.0: _list no _name '_refine_ls_R_factor_all' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_ambient_temperature_gt _category diffrn _definition ; The mean temperature in kelvins above which (*_gt) or below which (*_lt) the intensities were measured. These items allow a range of temperatures to be given. _diffrn_ambient_temperature should always be used in preference to these items whenever possible. ; _enumeration_range 0.0: _list no _name '_diffrn_ambient_temperature_gt' _related_function alternate _related_item '_diffrn_ambient_temperature' _type numb _type_conditions none _units K _units_detail kelvin loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _geom_bond_[] _category 'category_overview' _category.id 'geom_bond' _definition ; Data items in the GEOM_BOND category record details about bonds, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. ; _list no _name '_geom_bond_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C2 1.342(4) 1_555 1_555 yes O1 C5 1.439(3) 1_555 1_555 yes C2 C3 1.512(4) 1_555 1_555 yes C2 O21 1.199(4) 1_555 1_555 yes C3 N4 1.465(3) 1_555 1_555 yes C3 C31 1.537(4) 1_555 1_555 yes C3 H3 1.00(3) 1_555 1_555 no N4 C5 1.472(3) 1_555 1_555 yes # - - - - data truncated for brevity - - - - ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; loop_ _category_mandatory.name '_geom_bond_atom_site_label_1' '_geom_bond_atom_site_label_2' _publ_contact_author_fax _category publ _definition ; Facsimile telephone number of the author submitting the manuscript and data block. The recommended style includes the international dialing prefix, the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefixes in parentheses is no longer recommended. ; _list no _name '_publ_contact_author_fax' _type char _type_conditions none loop_ _example 12(34)9477334 12()349477334 _geom_contact_atom_site_label_1 _category 'geom_contact' _definition ; The labels of two atom sites that are within contact distance. The labels must match _atom_site_label codes in the atom list. ; _list yes _list_link_parent '_atom_site_label' _list_mandatory yes _name '_geom_contact_atom_site_label_1' _type char _type_conditions none _publ_section_exptl_refinement _category publ _definition ; The sections of a manuscript if submitted in parts. As an alternative see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _list no _name '_publ_section_exptl_refinement' _type char _type_conditions none _geom_contact_atom_site_label_2 _category 'geom_contact' _definition ; The labels of two atom sites that are within contact distance. The labels must match _atom_site_label codes in the atom list. ; _list yes _list_link_parent '_atom_site_label' _list_mandatory yes _name '_geom_contact_atom_site_label_2' _type char _type_conditions none _chemical_temperature_sublimation_gt _category chemical _definition ; A temperature in kelvins below which (*_lt) or above which (*_gt) the solid is known to sublime. These items allow a range of temperatures to be given. _chemical_temperature_sublimation should always be used in preference to these items whenever possible. ; _enumeration_range 0.0: _example 350 _list no _name '_chemical_temperature_sublimation_gt' _related_function alternate _related_item '_chemical_temperature_sublimation' _type numb _type_conditions none _units K _units_detail kelvin loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _reflns_number_total _category reflns _definition ; The total number of reflections in the _refln_ list (not the _diffrn_refln_ list). It may include Friedel equivalent reflections (i.e. those which are symmetry equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. The special characteristics of the reflections included in the _refln_ list should be given in the item _reflns_special_details. ; _enumeration_range 0: _list no _name '_reflns_number_total' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _database_journal_CSD _category database _definition ; The ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service, and the journal code used in the Cambridge Structural Database. ; _list no _name '_database_journal_CSD' _type char _type_conditions none _reflns_shell_number_possible _category 'reflns_shell' _definition ; The number of unique reflections it is possible to measure in this reflection shell. ; _enumeration_range 0: _list yes _name '_reflns_shell_number_possible' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_reflns_theta_max _category 'diffrn_reflns' _definition 'Maximum theta angle in degrees for the measured intensities.' _enumeration_range 0.0:90.0 _list no _name '_diffrn_reflns_theta_max' _type numb _type_conditions none _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _refine_ls_goodness_of_fit_gt _category refine _definition ; The least-squares goodness-of-fit parameter S for significantly intense reflections, (see _reflns_threshold_expression), after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least squares. See also _refine_ls_restrained_S_ definitions. { sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; _enumeration_range 0.0: _list no _name '_refine_ls_goodness_of_fit_gt' _related_function alternate _related_item '_refine_ls_goodness_of_fit_obs' _type numb _type_conditions esd loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _chemical_properties_biological _category chemical _definition ; A free description of the biological properties of the material. ; _list no _name '_chemical_properties_biological' _type char _type_conditions none loop_ _example ; diverse biological activities including use as a laxative and strong antibacterial activity against S. aureus and weak activity against cyclooxygenase-1 (COX-1) ; ; antibiotic activity against Bacillus subtilis (ATCC 6051) but no significant activity against Candida albicans (ATCC 14053), Aspergillus flavus (NRRL 6541) and Fusarium verticillioides (NRRL 25457) ; 'weakly potent lipoxygenase nonredox inhibitor' ; no influenza A virus sialidase inhibitory and plaque reduction activities ; 'low toxicity against Drosophila melanogaster' _chemical_conn_atom_display_y _category 'chemical_conn_atom' _definition ; The 2D Cartesian coordinates (x,y) of the position of this atom in a recognisable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure. If absent, values will be assigned by the journal or database staff. ; _enumeration_range 0.0:1.0 _list yes _list_reference '_chemical_conn_atom_type_symbol' _name '_chemical_conn_atom_display_y' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _reflns_shell_meanI_over_uI_gt _category 'reflns_shell' _definition ; The ratio of the mean of the intensities of the significantly intense reflections (see _reflns_threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in the resolution shell. ; _list yes _name '_reflns_shell_meanI_over_uI_gt' _type numb _type_conditions none loop_ _related_function _related_item alternate '_reflns_shell_meanI_over_sigI_gt' alternate '_reflns_shell_meanI_over_sigI_obs' _diffrn_reflns_av_sigmaI/netI _category 'diffrn_reflns' _definition 'Measure [sum u(net I)|/sum|net I|] for all measured reflections.' _enumeration_range 0.0: _list no _name '_diffrn_reflns_av_sigmaI/netI' _related_function replace _related_item '_diffrn_reflns_av_unetI/netI' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _cell_measurement_refln_[] _category 'category_overview' _category.id 'cell_measurement_refln' _definition ; Data items in the CELL_MEASUREMENT_REFLN category record details about the reflections used in determination of the crystallographic cell parameters. The _cell_measurement_refln_ data items would in general be used only for diffractometer measurements. ; _list no _name '_cell_measurement_refln_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _cell_measurement_refln_index_h _cell_measurement_refln_index_k _cell_measurement_refln_index_l _cell_measurement_refln_theta -2 4 1 8.67 0 3 2 9.45 3 0 2 9.46 -3 4 1 8.93 -2 1 -2 7.53 10 0 0 23.77 0 10 0 23.78 -5 4 1 11.14 # - - - - data truncated for brevity - - - - ; ; Example 1 - extracted from the CAD-4 listing of Rb~2~S~2~O~6~ at room temperature (not yet published). ; loop_ _category_mandatory.name '_cell_measurement_refln_index_k' '_cell_measurement_refln_index_l' '_cell_measurement_refln_index_h' _geom_angle_publ_flag _category 'geom_angle' _definition ; This code signals if the angle is referred to in a publication or should be placed in a table of significant angles. ; _enumeration_default no _list yes _list_reference '_geom_angle_atom_site_label_' _name '_geom_angle_publ_flag' _type char _type_conditions none loop_ _enumeration _enumeration_detail no 'do not include angle in special list' n 'abbreviation for "no"' yes 'do include angle in special list' y 'abbreviation for "yes"' _chemical_optical_rotation _category chemical _definition ; The optical rotation in solution of the compound is specified in the following format: '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' where: TEMP is the temperature of the measurement in degrees Celsius, WAVE is an indication of the wavelength of the light used for the measurement, CONC is the concentration of the solution given as the mass of the substance in g in 100 ml of solution, SORT is the signed value (preceded by a + or a - sign) of 100.\a/(l.c), where \a is the signed optical rotation in degrees measured in a cell of length l in dm and c is the value of CONC in g, and SOLV is the chemical formula of the solvent. ; _example '[\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)' _list no _name '_chemical_optical_rotation' _type char _type_conditions none _atom_sites_Cartn_tran_matrix_22 _category 'atom_sites' _definition ; Matrix elements used to transform fractional coordinates in the ATOM_SITES category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_Cartn_tran_vector_. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| ( y ) fractional + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_Cartn_tran_matrix_22' _type numb _type_conditions none _diffrn_refln_detect_slit_horiz _category 'diffrn_refln' _definition ; Total slit apertures in degrees in the diffraction plane (*_horiz) and perpendicular to the diffraction plane (*_vert). ; _enumeration_range 0.0:90.0 _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_detect_slit_horiz' _type numb _type_conditions none _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _diffrn_orient_matrix_type _category 'diffrn_orient_matrix' _definition ; A description of the orientation matrix type and how it should be applied to define the orientation of the crystal precisely with respect to the diffractometer axes. ; _list no _name '_diffrn_orient_matrix_type' _type char _type_conditions none _diffrn_scale_group_code _category 'diffrn_scale_group' _definition ; The code identifying a specific measurement group (e.g. for multi-film or multi-crystal data). The code must match a _diffrn_refln_scale_group_code in the reflection list. ; _list yes _list_link_child '_diffrn_refln_scale_group_code' _list_mandatory yes _name '_diffrn_scale_group_code' _type char _type_conditions none loop_ _example 1 2 3 s1 A B c1 c2 c3 _refln_F_squared_sigma _category refln _definition ; Calculated, measured and estimated standard uncertainty (derived from measurement) of the squared structure factors (in electrons squared for X-ray diffraction). ; _list yes _list_reference '_refln_index_' _name '_refln_F_squared_sigma' _type numb _type_conditions none _refln_class_code _category refln _definition ; The code identifying the class to which this reflection has been assigned. This code must match a value of _reflns_class_code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. ; _list yes _list_link_parent '_reflns_class_code' _list_reference '_refln_index_' _name '_refln_class_code' _type char _type_conditions none _diffrn_reflns_av_unetI/netI _category 'diffrn_reflns' _definition 'Measure [sum u(net I)|/sum|net I|] for all measured reflections.' _enumeration_range 0.0: _list no _name '_diffrn_reflns_av_unetI/netI' _related_function alternate _related_item '_diffrn_reflns_av_sigmaI/netI' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _atom_site_calc_flag _category 'atom_site' _definition ; A standard code to signal if the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy coordinates. The abbreviation 'c' may be used in place of 'calc'. ; _enumeration_default d _list yes _list_reference '_atom_site_label' _name '_atom_site_calc_flag' _type char _type_conditions none loop_ _enumeration _enumeration_detail d 'determined from diffraction measurements' calc 'calculated from molecular geometry' c 'abbreviation for "calc"' dum 'dummy site with meaningless coordinates' _diffrn_ambient_pressure_gt _category diffrn _definition ; The mean hydrostatic pressure in kilopascals above which (*_gt) or below which (*_lt) the intensities were measured. These items allow for a pressure range to be given. _diffrn_ambient_pressure should always be used in preference to these items whenever possible. ; _enumeration_range 0.0: _list no _name '_diffrn_ambient_pressure_gt' _related_function alternate _related_item '_diffrn_ambient_pressure' _type numb _type_conditions none _units kPa _units_detail kilopascals loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_measurement_device _category 'diffrn_measurement' _definition ; The general class of goniometer or device used to support and orient the specimen. ; _list no _name '_diffrn_measurement_device' _type char _type_conditions none loop_ _example 'three-circle diffractometer' 'four-circle diffractometer' '\k-geometry diffractometer' 'oscillation camera' 'precession camera' _atom_sites_fract_tran_matrix_11 _category 'atom_sites' _definition ; Matrix elements used to transform Cartesian coordinates in the ATOM_SITES category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_fract_tran_vector_. x' |11 12 13| x | 1 | ( y' ) fractional = |21 22 23| ( y ) Cartesian + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_fract_tran_matrix_11' _type numb _type_conditions none _refine_diff_density_max _category refine _definition ; The largest, smallest and root-mean-square-deviation, in electrons per angstrom cubed, of the final difference electron density. The *_rms value is measured with respect to the arithmetic mean density, and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of *_min and *_max values, and also for defining suitable contour levels. ; _list no _name '_refine_diff_density_max' _type numb _type_conditions esd _units 'e_A^-3^' _units_detail 'electrons per cubic angstrom' _refine_ls_class_wR_factor_all _category 'refine_ls_class' _definition ; For each reflection class, the weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class_d_res_high and _refine_ls_class_d_res_low. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine_ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine_ls_structure_factor_coef w = the least-squares weight and the sum is taken over the reflections of this class. See also _refine_ls_class_R_factor_ definitions. ; _enumeration_range 0.0: _list yes _list_reference '_refine_ls_class_code' _name '_refine_ls_class_wR_factor_all' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _publ_manuscript_processed _category publ _definition ; The full manuscript of a paper (excluding possibly the figures and the tables) output in ASCII characters from a word processor. Information about the generation of this data item must be specified in the data item _publ_manuscript_creation. ; _list no _name '_publ_manuscript_processed' _type char _type_conditions none _diffrn_refln_scan_mode _category 'diffrn_refln' _definition ; The code identifying the mode of scanning with a diffractometer. See _diffrn_refln_scan_width and _diffrn_refln_scan_mode_backgd. ; _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_scan_mode' _type char _type_conditions none loop_ _enumeration _enumeration_detail om 'omega scan' ot 'omega/2theta scan' q 'Q-scans (arbitrary reciprocal directions)' _cell_measurement_refln_index_l _category 'cell_measurement_refln' _definition ; Miller indices of a reflection used for measurement of the unit cell. ; _list yes _list_mandatory yes _name '_cell_measurement_refln_index_l' _type numb _type_conditions none _cell_measurement_refln_index_h _category 'cell_measurement_refln' _definition ; Miller indices of a reflection used for measurement of the unit cell. ; _list yes _list_mandatory yes _name '_cell_measurement_refln_index_h' _type numb _type_conditions none _diffrn_reflns_limit_k_max _category 'diffrn_reflns' _definition ; The limits on the Miller indices of the intensities specified by _diffrn_refln_index_h, *_k, *_l. ; _list no _name '_diffrn_reflns_limit_k_max' _type numb _type_conditions none _geom_hbond_distance_DH _category 'geom_hbond' _definition ; Distances in angstroms between the donor and hydrogen (*_DH), hydrogen and acceptor (*_HA) and donor and acceptor (*_DA) sites in a hydrogen bond. ; _enumeration_range 0.0: _list yes _list_reference '_geom_hbond_atom_site_label_' _name '_geom_hbond_distance_DH' _type numb _type_conditions esd _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _atom_sites_fract_tran_matrix_21 _category 'atom_sites' _definition ; Matrix elements used to transform Cartesian coordinates in the ATOM_SITES category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_fract_tran_vector_. x' |11 12 13| x | 1 | ( y' ) fractional = |21 22 23| ( y ) Cartesian + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_fract_tran_matrix_21' _type numb _type_conditions none _atom_sites_fract_tran_matrix_23 _category 'atom_sites' _definition ; Matrix elements used to transform Cartesian coordinates in the ATOM_SITES category to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_fract_tran_vector_. x' |11 12 13| x | 1 | ( y' ) fractional = |21 22 23| ( y ) Cartesian + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_fract_tran_matrix_23' _type numb _type_conditions none _journal_volume _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_volume' _type char _type_conditions none _symmetry_equiv_[] _category 'category_overview' _category.id 'symmetry_equiv' _definition ; Data items in the SYMMETRY_EQUIV category list the symmetry equivalent positions for the space group. ; _list no _name '_symmetry_equiv_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z ; ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. Formally the value of _symmetry_equiv_pos_site_id can be any unique character string; it is recommended that it be assigned the sequence number of the list of equivalent positions for compatibility with older files in which it did not appear. ; _refine_ls_weighting_scheme _category refine _definition ; The weighting scheme applied in the least-squares process. The standard code may be followed by a description of the weight (but see _refine_ls_weighting_details for a preferred approach). ; _enumeration_default sigma _list no _name '_refine_ls_weighting_scheme' _type char _type_conditions none loop_ _enumeration _enumeration_detail sigma "based on measured s.u.'s" unit 'unit or no weights applied' calc 'calculated weights applied' _diffrn_radiation_xray_symbol _category 'diffrn_radiation' _definition ; The IUPAC symbol for the X-ray wavelength for probe radiation. ; _list no _name '_diffrn_radiation_xray_symbol' _type char _type_conditions none loop_ _enumeration _enumeration_detail K-L~3~ 'K\a~1~ in older Siegbahn notation' K-L~2~ 'K\a~2~ in older Siegbahn notation' K-M~3~ 'K\b~1~ in older Siegbahn notation' K-L~2,3~ 'use where K-L~3~ and K-L~2~ are not resolved' _diffrn_reflns_number _category 'diffrn_reflns' _definition ; The total number of measured intensities, excluding reflections that are classed as systematically absent arising from translational symmetry in the crystal unit cell. ; _enumeration_range 0: _list no _name '_diffrn_reflns_number' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_reflns_limit_h_min _category 'diffrn_reflns' _definition ; The limits on the Miller indices of the intensities specified by _diffrn_refln_index_h, *_k, *_l. ; _list no _name '_diffrn_reflns_limit_h_min' _type numb _type_conditions none _diffrn_radiation_wavelength _category 'diffrn_radiation_wavelength' _definition 'The radiation wavelength in angstroms.' _enumeration_range 0.0: _list both _list_reference '_diffrn_radiation_wavelength_id' _name '_diffrn_radiation_wavelength' _type numb _type_conditions none _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _publ_section_title _category publ _definition ; The sections of a manuscript if submitted in parts. As an alternative see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _list no _name '_publ_section_title' _type char _type_conditions none _atom_site_adp_type _category 'atom_site' _definition ; A standard code used to describe the type of atomic displacement parameters used for the site. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_adp_type' _related_function alternate _related_item '_atom_site_thermal_displace_type' _type char _type_conditions none loop_ _enumeration _enumeration_detail Uani 'anisotropic Uij' Uiso 'isotropic U' Uovl 'overall U' Umpe 'multipole expansion U' Bani 'anisotropic Bij' Biso 'isotropic B' Bovl 'overall B' _refine_ls_class_R_Fsqd_factor _category 'refine_ls_class' _definition ; For each reflection class, the residual factor R(F^2^) calculated on the squared amplitudes of the observed and calculated structure factors, for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns_threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class_d_res_high and _refine_ls_class_d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. ; _enumeration_range 0.0: _list yes _list_reference '_refine_ls_class_code' _name '_refine_ls_class_R_Fsqd_factor' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_refln_intensity_sigma _category 'diffrn_refln' _definition ; Standard uncertainty (e.s.d.) of the net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. ; _enumeration_range 0: _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_intensity_sigma' _related_function replace _related_item '_diffrn_refln_intensity_u' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _publ_section_experimental _category publ _definition ; The sections of a manuscript if submitted in parts. As an alternative see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_prep, _publ_section_exptl_refinement and _publ_section_exptl_solution items are preferred for separating the chemical preparation, refinement and structure solution aspects of the experimental description. ; _list no _name '_publ_section_experimental' _type char _type_conditions none _cell_angle_beta _category cell _definition ; Unit-cell angles in degrees of the reported structure. The values of _refln_index_h, *_k, *_l must correspond to the cell defined by these values and _cell_length_a, *_b and *_c. The values of _diffrn_refln_index_h, *_k, *_l may not correspond to these values if a cell transformation took place following the measurement of diffraction intensities. See also _diffrn_reflns_transf_matrix_. ; _enumeration_default 90.0 _enumeration_range 0.0:180.0 _list no _name '_cell_angle_beta' _type numb _type_conditions esd _units deg _units_detail degrees loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _diffrn_refln_counts_net _category 'diffrn_refln' _definition ; The diffractometer counts for the measurements: background before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak). ; _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_counts_net' _type numb _type_conditions none _journal_techeditor_name _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_techeditor_name' _type char _type_conditions none _geom_special_details _category geom _definition ; The description of geometrical information not covered by the existing data names in the geometry categories, such as least-squares planes. ; _list no _name '_geom_special_details' _type char _type_conditions none _cell_measurement_radiation _category cell _definition ; Description of the radiation used to measure the unit-cell data. See also _cell_measurement_wavelength. ; _list no _name '_cell_measurement_radiation' _type char _type_conditions none loop_ _example neutron 'Cu K\a' synchrotron _journal_data_validation_number _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_data_validation_number' _type char _type_conditions none _diffrn_refln_wavelength _category 'diffrn_refln' _definition ; The mean wavelength in angstroms of radiation used to measure the intensity of this reflection. This is an important parameter for reflections measured using energy dispersive detectors or the Laue method. ; _enumeration_range 0.0: _list yes _list_reference '_diffrn_refln_index_' _name '_diffrn_refln_wavelength' _type numb _type_conditions none _units A _units_detail angstroms loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _audit_[] _category 'category_overview' _category.id audit _definition ; Data items in the AUDIT category record details about the creation and subsequent updating of the data block. ; _list no _name '_audit_[]' _type null _type_conditions none loop_ _example _example_detail ; _audit_block_code TOZ_1991-03-20 _audit_creation_date 1991-03-20 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ; 1991-04-09 text and data added by Tony Willis. 1991-04-15 rec'd by co-editor as manuscript HL0007. 1991-04-17 adjustments based on first referee report. 1991-04-18 adjustments based on second referee report. ; ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; _atom_site_symmetry_multiplicity _category 'atom_site' _definition ; The multiplicity of a site due to the space-group symmetry as is given in International Tables for Crystallography, Vol. A (1987). ; _enumeration_range 1:192 _list yes _list_reference '_atom_site_label' _name '_atom_site_symmetry_multiplicity' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum 192.0 192.0 192.0 1.0 1.0 1.0 _valence_param_atom_1 _category 'valence_param' _definition ; The element symbol of the first atom forming the bond whose bond valence parameters are given in this category. ; _list yes _list_reference '_valence_param_id' _name '_valence_param_atom_1' _type char _type_conditions none _reflns_limit_k_max _category reflns _definition ; Miller indices limits for the reported reflections. These need not be the same as the _diffrn_reflns_limit_ values. ; _list no _name '_reflns_limit_k_max' _type numb _type_conditions none _computing_publication_material _category computing _definition ; Software used in the processing of this data. Give the program or package name and a brief reference. ; _list no _name '_computing_publication_material' _type char _type_conditions none loop_ _example 'CAD-4 (Enraf-Nonius, 1989)' 'DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)' 'FRODO (Jones, 1986), ORTEP (Johnson, 1965)' 'CRYSTALS (Watkin, 1988)' 'SHELX85 (Sheldrick, 1985)' _citation_country _category citation _definition ; The country of publication; relevant for both journal articles and book chapters. ; _list yes _list_reference '_citation_id' _name '_citation_country' _type char _type_conditions none _publ_body_format _category 'publ_body' _definition ; Code indicating the appropriate typesetting conventions for accented characters and special symbols in the text section. ; _enumeration_default cif _list yes _list_reference '_publ_body_label' _name '_publ_body_format' _type char _type_conditions none loop_ _enumeration _enumeration_detail ascii 'no coding for special symbols' cif 'CIF convention' latex LaTeX rtf 'Rich Text Format' sgml 'SGML (ISO 8879)' tex TeX troff 'troff or nroff' _chemical_formula_iupac _category 'chemical_formula' _definition ; Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other _chemical_formula_ entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other _chemical_formula_ data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications. ; _example '[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H' _list no _name '_chemical_formula_iupac' _type char _type_conditions none _chemical_conn_bond_[] _category 'category_overview' _category.id 'chemical_conn_bond' _definition ; Data items in the _chemical_conn_atom_ and _chemical_conn_bond_ categories record details about the 2D chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The _chemical_conn_bond_ data items specify the connections between the atoms in the _chemical_conn_atom_ list and the nature of the chemical bond between these atoms. ; _list no _name '_chemical_conn_bond_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _chemical_conn_bond_atom_1 _chemical_conn_bond_atom_2 _chemical_conn_bond_type 4 1 doub 4 3 sing 4 2 sing 5 3 sing 6 5 sing 7 6 sing 8 7 sing 8 3 sing 10 2 sing 12 9 doub 12 11 sing 12 10 sing 13 11 sing 14 13 sing 15 14 sing 16 15 sing 16 11 sing 17 5 sing 18 5 sing 19 6 sing 20 6 sing 21 7 sing 22 7 sing 23 8 sing 24 8 sing 25 13 sing 26 13 sing 27 14 sing 28 14 sing 29 15 sing 30 15 sing 31 16 sing 32 16 sing ; ; Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [(1996). Acta Cryst. C52, 951-953]. ; _refine_ls_restrained_S_all _category refine _definition ; The least-squares goodness-of-fit parameter S' for all reflections after the final cycle of least squares. This parameter explicitly includes the restraints applied in the least-squares process. See also _refine_ls_goodness_of_fit_ definitions. {sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } S' = { -------------------------------------------------- } { N~ref~ + N~restr~ - N~param~ } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the observed coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/square of standard uncertainty (e.s.d.)] P(calc) = the calculated restraint values P(targ) = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine_ls_number_reflns) N~restr~ = the number of restraints (see _refine_ls_number_restraints) N~param~ = the number of refined parameters (see _refine_ls_number_parameters) sum is taken over the specified reflections sum~r~ is taken over the restraints ; _enumeration_range 0.0: _list no _name '_refine_ls_restrained_S_all' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _chemical_melting_point_lt _category chemical _definition ; A temperature in kelvins below which (*_lt) or above which (*_gt) the melting point, the temperature at which a crystalline solid changes to a liquid, lies. These items allow a range of temperatures to be given. _chemical_melting_point should always be used in preference to these items whenever possible. ; _enumeration_range 0.0: _list no _name '_chemical_melting_point_lt' _related_function alternate _related_item '_chemical_melting_point' _type numb _type_conditions none _units K _units_detail kelvin loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_orient_matrix_UB_13 _category 'diffrn_orient_matrix' _definition ; The elements of the diffractometer orientation matrix. These define the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See _diffrn_orient_matrix_type. ; _list no _name '_diffrn_orient_matrix_UB_13' _type numb _type_conditions none _diffrn_orient_matrix_UB_12 _category 'diffrn_orient_matrix' _definition ; The elements of the diffractometer orientation matrix. These define the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See _diffrn_orient_matrix_type. ; _list no _name '_diffrn_orient_matrix_UB_12' _type numb _type_conditions none _diffrn_orient_matrix_UB_11 _category 'diffrn_orient_matrix' _definition ; The elements of the diffractometer orientation matrix. These define the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See _diffrn_orient_matrix_type. ; _list no _name '_diffrn_orient_matrix_UB_11' _type numb _type_conditions none _journal_date_recd_hard_copy _category journal _definition 'Data items specified by the journal staff.' _list no _name '_journal_date_recd_hard_copy' _type char _type_conditions none _diffrn_source_take-off_angle _category 'diffrn_source' _definition ; The complement of the angle in degrees between the normal to the surface of the X-ray tube target and the primary X-ray beam for beams generated by traditional X-ray tubes. ; _enumeration_range 0:90 _example 1.53 _list no _name '_diffrn_source_take-off_angle' _type numb _type_conditions none _units degrees loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _geom_[] _category 'category_overview' _category.id geom _definition ; Data items in the GEOM and related (GEOM_ANGLE, GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION) categories record details about the molecular and crystal geometry, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. Geometry data are usually redundant, in that they can be calculated from other more fundamental quantities in the data block. They serve, however, the dual purpose of providing a check on the correctness of both sets of data, and of enabling the most important geometric data to be identified for publication by setting the appropriate publication flag. ; _list no _name '_geom_[]' _type null _type_conditions none loop_ _example _example_detail ; _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; ; ; Example 1 - based on data set bagan of Yamane & DiSalvo [(1996). Acta Cryst. C52, 760-761]. ; _reflns_number_gt _category reflns _definition ; The number of reflections in the _refln_ list (not the _diffrn_refln_ list) that are significantly intense, satisfying the criterion specified by _reflns_threshold_expression. It may include Friedel equivalent reflections (i.e. those which are symmetry equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. The special characteristics of the reflections included in the _refln_ list should be given in the item _reflns_special_details. ; _enumeration_range 0: _list no _name '_reflns_number_gt' _related_function alternate _related_item '_reflns_number_observed' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _chemical_conn_atom_charge _category 'chemical_conn_atom' _definition ; The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. ; _enumeration_default 0 _enumeration_range -6:6 _list yes _list_reference '_chemical_conn_atom_type_symbol' _name '_chemical_conn_atom_charge' _type numb _type_conditions none loop_ _example _example_detail 1 'for an ammonium nitrogen' -1 'for a chloride ion' loop_ _item_range.maximum _item_range.minimum 6.0 6.0 6.0 -6.0 -6.0 -6.0 _atom_sites_Cartn_tran_matrix_21 _category 'atom_sites' _definition ; Matrix elements used to transform fractional coordinates in the ATOM_SITES category to Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. The 3 x 1 translation is defined in _atom_sites_Cartn_tran_vector_. x' |11 12 13| x | 1 | ( y' ) Cartesian = |21 22 23| ( y ) fractional + | 2 | z' |31 32 33| z | 3 | ; _list no _name '_atom_sites_Cartn_tran_matrix_21' _type numb _type_conditions none _geom_torsion_site_symmetry_3 _category 'geom_torsion' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'klm'. These numbers are combined to form the code 'n klm' or n_klm. The character string n_klm is composed as follows: n refers to the symmetry operation that is applied to the coordinates stored in _atom_site_fract_x, _atom_site_fract_y and _atom_site_fract_z. It must match a number given in _symmetry_equiv_pos_site_id. k, l and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used in calculating the angle. These translations (x,y,z) are related to (k,l,m) by the relations k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; _list yes _list_reference '_geom_torsion_atom_site_label_' _name '_geom_torsion_site_symmetry_3' _type char _type_conditions none loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' '7_645' '7th symm. posn.; +a on x; -b on y' _refln_mean_path_length_tbar _category refln _definition ; Mean path length in millimetres through the crystal for this reflection. ; _enumeration_range 0.0: _list yes _list_reference '_refln_index_' _name '_refln_mean_path_length_tbar' _type numb _type_conditions none _units mm _units_detail millimetres loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _atom_site_disorder_assembly _category 'atom_site' _definition ; A code which identifies a cluster of atoms that show long range positional disorder but are locally ordered. Within each such cluster of atoms, _atom_site_disorder_group is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order. ; _list yes _list_reference '_atom_site_label' _name '_atom_site_disorder_assembly' _type char _type_conditions none loop_ _example _example_detail A 'disordered methyl assembly with groups 1 and 2' B 'disordered sites related by a mirror' S 'disordered sites independent of symmetry' _diffrn_source_voltage _category 'diffrn_source' _definition ; The voltage in kilovolts at which the radiation source was operated. ; _enumeration_range 0.0: _list no _name '_diffrn_source_voltage' _type numb _type_conditions none _units kV _units_detail kilovolts loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_scale_group_[] _category 'category_overview' _category.id 'diffrn_scale_group' _definition ; Data items in the DIFFRN_SCALE_GROUP category record details of the scaling factors applied to place all intensities in the reflection lists on a common scale. Scaling groups might, for instance, correspond to each film in a multi-film data set, or each crystal in a multi-crystal data set. ; _list no _name '_diffrn_scale_group_[]' _type null _type_conditions none loop_ _example _example_detail ; loop_ _diffrn_scale_group_code _diffrn_scale_group_I_net 1 .86473 2 1.0654 ; 'Example 1 - hypothetical example.' loop_ _category_mandatory.name '_diffrn_scale_group_code' _reflns_shell_Rmerge_F_obs _category 'reflns_shell' _definition ; The value of Rmerge(F) for reflections classified as 'observed' (see _reflns_observed_criterion) in a given shell. sum~i~ ( sum~j~ | F~j~ - | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ ) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; _enumeration_range 0.0: _list yes _name '_reflns_shell_Rmerge_F_obs' _related_function replace _related_item '_reflns_shell_Rmerge_F_gt' _type numb _type_conditions none loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _diffrn_[] _category 'category_overview' _category.id diffrn _definition ; Data items in the DIFFRN category record details about the intensity measurements. ; _list no _name '_diffrn_[]' _type null _type_conditions none loop_ _example _example_detail ; _diffrn_special_details ; \q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% min^-1^. Background counts for 5 s on each side every scan. ; _diffrn_ambient_temperature 293 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; _audit_conform_[] _category 'category_overview' _category.id 'audit_conform' _definition ; Data items in the AUDIT_CONFORM category describe the dictionary versions against which the data names appearing in the current data block are conformant. ; _list no _name '_audit_conform_[]' _type null _type_conditions none loop_ _example _example_detail ; _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.2.3.dic ; 'Example 1 - Any file conforming to the current CIF core dictionary.' loop_ _category_mandatory.name '_audit_conform_dict_name' _exptl_crystal_density_meas_temp_lt _category 'exptl_crystal' _definition ; Temperature in kelvins above which (*_gt) or below which (*_lt) _exptl_crystal_density_meas was determined. These items should not be used for reporting new work where the correct temperature of measurement should be given. They are intended for use in reporting information stored in databases or archives which would be misleading if reported under _exptl_crystal_density_meas_temp. ; _enumeration_range 0.0: _list both _list_reference '_exptl_crystal_id' _name '_exptl_crystal_density_meas_temp_lt' _related_function alternate _related_item '_exptl_crystal_density_meas_temp' _type numb _type_conditions none _units K _units_detail kelvin loop_ _example _example_detail '_exptl_crystal_density_meas_temp_lt 300' ; The density was measured at some unspecified temperature below room temperature. ; loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _citation_book_title _category citation _definition ; The title of the book in which the citation appeared; relevant for book chapters. ; _list yes _list_reference '_citation_id' _name '_citation_book_title' _type char _type_conditions none _atom_site_aniso_U_22 _category 'atom_site' _definition ; These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. ; _list yes _list_reference '_atom_site_aniso_label' _name '_atom_site_aniso_U_22' _related_function conversion _related_item '_atom_site_aniso_B_' _type numb _type_conditions esd _units A^2^ _units_detail 'angstroms squared' _database_code_PDF _category database _definition ; The codes are assigned by databases: Chemical Abstracts; Cambridge Structural (organic and metal-organic compounds); Inorganic Crystal Structure; Metals Data File (metal structures); NBS (NIST) Crystal Data Database (lattice parameters); Protein Data Bank; and the Powder Diffraction File (JCPDS/ICDD). ; _list no _name '_database_code_PDF' _type char _type_conditions none _atom_site_aniso_label _category 'atom_site' _definition ; Anisotropic atomic displacement parameters are usually looped in a separate list. If this is the case, this code must match the _atom_site_label of the associated atom coordinate list and conform with the same rules described in _atom_site_label. ; _list yes _list_link_parent '_atom_site_label' _list_mandatory yes _name '_atom_site_aniso_label' _type char _type_conditions none _diffrn_measurement_method _category 'diffrn_measurement' _definition 'Method used to measure intensities.' _example 'profile data from \q/2\q scans' _list no _name '_diffrn_measurement_method' _type char _type_conditions none pycifrw-4.4.6/tests/drel/000077500000000000000000000000001452033532300153005ustar00rootroot00000000000000pycifrw-4.4.6/tests/drel/dic_for_tests.dic000066400000000000000000000020651452033532300206130ustar00rootroot00000000000000#CIF2.0 data_TEST_DIC _dictionary.title TEST_DIC _dictionary.class Instance _dictionary.version 0.1 _dictionary.ddl_conformance 3.11.04 _description.text 'For use in automated tests' save_test _definition.id test _definition.scope Category _definition.class Head _description.text 'Dummy head category, must be edited' save_a _definition.id a _definition.scope Category _definition.class Set _description.text 'Simple category' _name.object_id a _name.category_id test save_a.b _definition.id '_a.b' _definition.scope Item _definition.class Item _description.text 'Simple item' _name.object_id b _name.category_id a save_ save_ #end of a save_c _definition.id c _definition.scope Category _definition.class Set _description.text 'Simple category' _name.object_id c _name.category_id test save_c.d _definition.id '_c.d' _definition.scope Item _definition.class Item _description.text 'Simple item' _name.object_id d _name.category_id c save_ save_ #end of c save_ #end of head pycifrw-4.4.6/tests/drel/nick.cif000066400000000000000000000145541452033532300167200ustar00rootroot00000000000000#\#CIF_2.0 data_saly2 _chemical_formula.sum 'C7 H6 O3' _chemical_formula.weight 132.07 _symmetry.cell_setting monoclinic _symmetry.space_group_name_H_M P_1_21/a_1 _symmetry_space_group_name_Hall -p_2yab loop_ _symmetry_equiv.pos_as_xyz '+x,+y,+z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2+x,1/2-y,+z' _cell.length_a 11.520(12) _cell.length_b 11.210(11) _cell.length_c 4.920(5) _cell.angle_alpha 90.00000 _cell.angle_beta 90.8331(5) _cell.angle_gamma 90.00000 _cell.volume 635.3 _cell.formula_units_Z 4 _exptl_crystal.density_diffrn 1.444 _exptl_crystal.density_meas 1.234 _diffrn_radiation.type 'Cu K\a' loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.value lambda1 1.5418 loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.atomic_mass _atom_type.number_in_cell O 0 15.999 12 C 0 12.011 28 H 0 1.008 24 loop_ _atom_type_scat.symbol _atom_type_scat.dispersion_real _atom_type_scat.dispersion_imag _atom_type_scat.source O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site.label _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv _atom_site.adp_type _atom_site.occupancy o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 #<<<< o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 loop_ _atom_site_aniso.label _atom_site_aniso.U_11 _atom_site_aniso.U_22 _atom_site_aniso.U_33 _atom_site_aniso.U_12 _atom_site_aniso.U_13 _atom_site_aniso.U_23 o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) loop_ _model_site.id _model_site.adp_eigen_system [ o1 1_555 ] ? [ o2 1_555 ] ? loop_ _refln.index_h _refln.index_k _refln.index_l _refln.F_meas _refln.F_calc_xtal 0 0 3 26.557 23.993 0 1 1 33.109 32.058 1 1 1 9.008 6.604 data_modsite _chemical_formula.sum 'C7 H6 O3' _chemical_formula.weight 132.07 _symmetry.cell_setting monoclinic _symmetry.space_group_name_H-M P_1_21/a_1 _symmetry.space_group_name_Hall -p_2yab loop_ _symmetry_equiv.pos_as_xyz '+x,+y,+z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2+x,1/2-y,+z' _cell.length_a 11.520(12) _cell.length_b 11.210(11) _cell.length_c 4.920(5) _cell.angle_alpha 90.00000 _cell.angle_beta 90.8331(5) _cell.angle_gamma 90.00000 _cell.volume ? # 635.3 _cell.formula_units_Z 4 _cell_vector.a ? _exptl_crystal.density_diffrn_COMPARE 1.444 _exptl_crystal.density_diffrn ? _exptl_crystal.density_meas 1.234 _diffrn_radiation.type 'Cu K\a' loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.value lambda1 1.5418 loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.atomic_mass # _atom_type.number_in_cell O 0 15.999 # 12 C 0 12.011 # 28 H 0 1.008 # 24 loop_ _atom_type_scat.symbol _atom_type_scat.dispersion_real _atom_type_scat.dispersion_imag _atom_type_scat.source O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site.label _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv _atom_site.adp_type _atom_site.occupancy _atom_site.symmetry_multiplicity o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 ? o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 ? #<<<< o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 ? c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 ? c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 ? c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 ? c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 ? c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 ? c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 ? c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 ? loop_ _atom_site_aniso.label _atom_site_aniso.U_11 _atom_site_aniso.U_22 _atom_site_aniso.U_33 _atom_site_aniso.U_12 _atom_site_aniso.U_13 _atom_site_aniso.U_23 o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) # o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) pycifrw-4.4.6/tests/drel/nick1.cif000066400000000000000000000065221452033532300167750ustar00rootroot00000000000000data_saly2_all_aniso _chemical_formula.sum 'C7 H6 O3' _chemical_formula.weight 132.07 _symmetry.cell_setting monoclinic _symmetry.space_group_name_H-M P_1_21/a_1 _symmetry.space_group_name_Hall -p_2yab loop_ _symmetry_equiv.pos_as_xyz '+x,+y,+z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2+x,1/2-y,+z' _cell.length_a 11.520(12) _cell.length_b 11.210(11) _cell.length_c 4.920(5) _cell.angle_alpha 90.00000 _cell.angle_beta 90.8331(5) _cell.angle_gamma 90.00000 _cell.volume 635.3(11) _cell.formula_units_Z 4 _exptl_crystal.density_diffrn 1.444 _exptl_crystal.density_meas 1.234 _diffrn_radiation.type 'Cu K\a' _diffrn_radiation_wavelength.value 1.5418 loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.atomic_mass _atom_type.number_in_cell O ? 15.999 12 C ? 12.011 28 H ? 1.008 24 loop_ _atom_type_scat.symbol _atom_type_scat.dispersion_real _atom_type_scat.dispersion_imag _atom_type_scat.source O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site.label _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv _atom_site.adp_type _atom_site.occupancy _atom_site_aniso.label _atom_site_aniso.U_11 _atom_site_aniso.U_22 _atom_site_aniso.U_33 _atom_site_aniso.U_12 _atom_site_aniso.U_13 _atom_site_aniso.U_23 o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) o2 .4009(5) .5162(5) .2290(11) .033(3) Uani 1.00000 o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) loop_ _refln.index_h _refln.index_k _refln.index_l _refln.F_meas _refln.F_calc_xtal _refln.F_calc _refln.phase_calc 0 0 3 26.557 23.993 ? ? 0 1 1 33.109 32.058 ? ? 1 1 1 9.008 6.604 ? ? loop_ _model_site.id _model_site.adp_eigen_system ['o1', '1_555' ] ? ['o2', '1_555' ] ? pycifrw-4.4.6/tests/drel/nick_new.cif000066400000000000000000000145671452033532300175750ustar00rootroot00000000000000#\#CIF_2.0 data_saly2 _chemical_formula.sum 'C7 H6 O3' _chemical_formula.weight 132.07 _space_group.crystal_system monoclinic _space_group.name_H-M_full P_1_21/a_1 _space_group.name_Hall -p_2yab loop_ _space_group_symop.operation_xyz '+x,+y,+z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2+x,1/2-y,+z' _cell.length_a 11.520(12) _cell.length_b 11.210(11) _cell.length_c 4.920(5) _cell.angle_alpha 90.00000 _cell.angle_beta 90.8331(5) _cell.angle_gamma 90.00000 _cell.volume 635.3 _cell.formula_units_Z 4 _exptl_crystal.density_diffrn 1.444 _exptl_crystal.density_meas 1.234 _diffrn_radiation.type 'Cu K\a' loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.value lambda1 1.5418 loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.atomic_mass _atom_type.number_in_cell O 0 15.999 12 C 0 12.011 28 H 0 1.008 24 loop_ _atom_type_scat.symbol _atom_type_scat.dispersion_real _atom_type_scat.dispersion_imag _atom_type_scat.source O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site.label _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv _atom_site.adp_type _atom_site.occupancy o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 #<<<< o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 loop_ _atom_site_aniso.label _atom_site_aniso.U_11 _atom_site_aniso.U_22 _atom_site_aniso.U_33 _atom_site_aniso.U_12 _atom_site_aniso.U_13 _atom_site_aniso.U_23 o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) loop_ _model_site.label _model_site.symop _model_site.adp_eigen_system o1 1_555 ? o2 1_555 ? loop_ _refln.index_h _refln.index_k _refln.index_l _refln.F_meas _refln.F_calc 0 0 3 26.557 23.993 0 1 1 33.109 32.058 1 1 1 9.008 6.604 data_modsite _chemical_formula.sum 'C7 H6 O3' _chemical_formula.weight 132.07 _space_group.crystal_system monoclinic _space_group.name_H-M_full P_1_21/a_1 _space_group.name_Hall -p_2yab loop_ _space_group_symop.operation_xyz '+x,+y,+z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2+x,1/2-y,+z' _cell.length_a 11.520(12) _cell.length_b 11.210(11) _cell.length_c 4.920(5) _cell.angle_alpha 90.00000 _cell.angle_beta 90.8331(5) _cell.angle_gamma 90.00000 _cell.volume ? # 635.3 _cell.formula_units_Z 4 _cell.vector_a ? _exptl_crystal.density_diffrn_COMPARE 1.444 _exptl_crystal.density_diffrn ? _exptl_crystal.density_meas 1.234 _diffrn_radiation.type 'Cu K\a' loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.value lambda1 1.5418 loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.atomic_mass # _atom_type.number_in_cell O 0 15.999 # 12 C 0 12.011 # 28 H 0 1.008 # 24 loop_ _atom_type_scat.symbol _atom_type_scat.dispersion_real _atom_type_scat.dispersion_imag _atom_type_scat.source O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site.label _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv _atom_site.adp_type _atom_site.occupancy _atom_site.symmetry_multiplicity o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 ? o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 ? #<<<< o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 ? c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 ? c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 ? c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 ? c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 ? c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 ? c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 ? c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 ? loop_ _atom_site_aniso.label _atom_site_aniso.U_11 _atom_site_aniso.U_22 _atom_site_aniso.U_33 _atom_site_aniso.U_12 _atom_site_aniso.U_13 _atom_site_aniso.U_23 o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) # o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) pycifrw-4.4.6/tests/drel/nick_old.cif000066400000000000000000000145541452033532300175560ustar00rootroot00000000000000#\#CIF_2.0 data_saly2 _chemical_formula.sum 'C7 H6 O3' _chemical_formula.weight 132.07 _symmetry.cell_setting monoclinic _symmetry.space_group_name_H_M P_1_21/a_1 _symmetry_space_group_name_Hall -p_2yab loop_ _symmetry_equiv.pos_as_xyz '+x,+y,+z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2+x,1/2-y,+z' _cell.length_a 11.520(12) _cell.length_b 11.210(11) _cell.length_c 4.920(5) _cell.angle_alpha 90.00000 _cell.angle_beta 90.8331(5) _cell.angle_gamma 90.00000 _cell.volume 635.3 _cell.formula_units_Z 4 _exptl_crystal.density_diffrn 1.444 _exptl_crystal.density_meas 1.234 _diffrn_radiation.type 'Cu K\a' loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.value lambda1 1.5418 loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.atomic_mass _atom_type.number_in_cell O 0 15.999 12 C 0 12.011 28 H 0 1.008 24 loop_ _atom_type_scat.symbol _atom_type_scat.dispersion_real _atom_type_scat.dispersion_imag _atom_type_scat.source O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site.label _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv _atom_site.adp_type _atom_site.occupancy o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 #<<<< o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 loop_ _atom_site_aniso.label _atom_site_aniso.U_11 _atom_site_aniso.U_22 _atom_site_aniso.U_33 _atom_site_aniso.U_12 _atom_site_aniso.U_13 _atom_site_aniso.U_23 o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) loop_ _model_site.id _model_site.adp_eigen_system [ o1 1_555 ] ? [ o2 1_555 ] ? loop_ _refln.index_h _refln.index_k _refln.index_l _refln.F_meas _refln.F_calc_xtal 0 0 3 26.557 23.993 0 1 1 33.109 32.058 1 1 1 9.008 6.604 data_modsite _chemical_formula.sum 'C7 H6 O3' _chemical_formula.weight 132.07 _symmetry.cell_setting monoclinic _symmetry.space_group_name_H-M P_1_21/a_1 _symmetry.space_group_name_Hall -p_2yab loop_ _symmetry_equiv.pos_as_xyz '+x,+y,+z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2+x,1/2-y,+z' _cell.length_a 11.520(12) _cell.length_b 11.210(11) _cell.length_c 4.920(5) _cell.angle_alpha 90.00000 _cell_angle_beta 90.8331(5) _cell.angle_gamma 90.00000 _cell.volume ? # 635.3 _cell.formula_units_Z 4 _cell.vector_a ? _exptl_crystal.density_diffrn_COMPARE 1.444 _exptl_crystal.density_diffrn ? _exptl_crystal.density_meas 1.234 _diffrn_radiation.type 'Cu K\a' loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.value lambda1 1.5418 loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.atomic_mass # _atom_type.number_in_cell O 0 15.999 # 12 C 0 12.011 # 28 H 0 1.008 # 24 loop_ _atom_type_scat.symbol _atom_type_scat.dispersion_real _atom_type_scat.dispersion_imag _atom_type_scat.source O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site.label _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv _atom_site.adp_type _atom_site.occupancy _atom_site.symmetry_multiplicity o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 ? o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 ? #<<<< o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 ? c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 ? c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 ? c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 ? c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 ? c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 ? c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 ? c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 ? loop_ _atom_site_aniso.label _atom_site_aniso.U_11 _atom_site_aniso.U_22 _atom_site_aniso.U_33 _atom_site_aniso.U_12 _atom_site_aniso.U_13 _atom_site_aniso.U_23 o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) # o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) pycifrw-4.4.6/tests/full_demo_0.0.6.dic000066400000000000000000010065421452033532300175320ustar00rootroot00000000000000#\#CIF_2.0 #DDLm dictionary edited in DDLm-authortools data_demo_dic _dictionary.title demo_dic _dictionary.version 0.1.1 _dictionary.ddl_conformance 3.11.04 _dictionary.class Instance _dictionary.namespace ? _description.text 'This dictionary was developed as a demonstration dictionary showing how datanames in an olog presentation can be related to one another.' _dictionary.date 2016-01-05 loop_ _dictionary_audit.version _dictionary_audit.date _dictionary_audit.revision 0.0.1 2015-11-02 'First version(James Hester)()()()()()' 0.0.2 2015-11-04 'Added a CIF2-style array for images and a method for constructing a full scan (James Hester)()' 0.0.3 2015-11-11 'Added keys for all loop categories and included various types of axes()()()' 0.0.4 2015-11-11 'Added custom imgCIF dictionary as import(James Hester)' 0.0.5 2015-11-20 'Debugged methods, add and tested methods to find simple scans and detector, goniometer axes. Adding linked item IDs. Simple_detector_axis changed to simple_array_axis()' 0.0.6 2015-11-23 'Added alternate coordinate system.(James Hester)()()' 0.0.7 2015-11-25 'Merged with img_cif CIF2 version(James Hester)' 0.0.8 2015-12-14 'Changed to use pullbacks()()()' 0.0.9 2015-12-21 'Added pullbacks for simple scans and input routines as well()()()()()()()()()()' 0.1.0 2016-01-05 'Started adding multiple methods(James Hester)()()' 0.1.1 2016-01-05 'Added detector axis and goniometer axis derived categories(James Hester)()()()()()()()' save_DEMO_DIC_HEAD _definition.id DEMO_DIC_HEAD _definition.scope Category _definition.class Head _description.text 'This category is parent of all other categories in the demo_dic dictionary' _name.object_id DEMO_DIC_HEAD save_ save_ARRAY_DATA _definition.id array_data _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the ARRAY_DATA category are the containers for the array data items described in the category ARRAY_STRUCTURE. It is recognized that the data in this category needs to be used in two distinct ways. During a data collection the lack of ancillary data and timing constraints in processing data may dictate the need to make a 'miniCBF' nothing more than an essential minimum of information to record the results of the data collection. In that case it is proper to use the ARRAY_DATA category as a container for just a single image and a compacted, beam-line dependent list of data collection parameter values. In such a case, only the tags '_array_data.header_convention', '_array_data.header_contents' and '_array_data.data' need be populated. ; _name.category_id DEMO_DIC_HEAD _name.object_id ARRAY_DATA _category.key_id '_array_data.binary_id' loop_ _category_key.name '_array_data.binary_id' loop_ _method.purpose _method.expression Evaluation ; with ad as array_data loop dssf as diffrn_scan_simple_frames { array_data (.array_id = dssf.array_id, .binary_id = dssf.binary_id, .as_integers = dssf.array_data ) } ; save_ save__array_data.array_id _definition.id '_array_data.array_id' _definition.update 2014-07-07 _description.text ; This item is a pointer to _array_structure.id in the ARRAY_STRUCTURE category. ; _name.category_id array_data _name.object_id array_id _name.linked_item_id '_array_structure.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code _enumeration.default 1 save_ save__array_data.as_integers _definition.id '_array_data.as_integers' _name.object_id as_integers _name.category_id array_data _definition.class Datum _description.text 'The data presented as an integer array' _type.purpose Measurand _type.source Recorded _type.container Array _type.contents Integer _name.linked_item_id '' save_ save__array_data.binary_id _definition.id '_array_data.binary_id' _definition.update 2014-07-07 _description.text ; This item is an identifier which should uniquely identify the particular block of array data. The value of _array_data.binary_id distinguishes among multiple sets of data with the same array structure. If the MIME header of the data array specifies a value for X-Binary-ID, the value of _array_data.binary_id should be equal to the value given for X-Binary-ID. ; _name.category_id array_data _name.object_id Binary_id _type.purpose Number _type.source Derived _type.container Single _type.contents Code _enumeration.default 1 save_ save__array_data.data _definition.id '_array_data.data' _definition.update 2014-07-07 _description.text ; The value of _array_data.data contains the array data encapsulated in a STAR string. The representation used is a variant on the Multipurpose Internet Mail Extensions (MIME) specified in RFC 2045-2049 by N. Freed et al. The boundary delimiter used in writing an imgCIF or CBF is '\n--CIF-BINARY-FORMAT-SECTION--' (including the required initial '\n--'). The Content-Type may be any of the discrete types permitted in RFC 2045; 'application/octet-stream' is recommended for diffraction images in the ARRAY_DATA category. Note: When appropriate in other categories, e.g. for photographs of crystals, more precise types, such as 'image/jpeg', 'image/tiff', 'image/png', etc. should be used. If an octet stream was compressed, the compression should be specified by the parameter 'conversions="X-CBF_PACKED"' or the parameter 'conversions="X-CBF_CANONICAL"' or the parameter 'conversions="X-CBF_BYTE_OFFSET"' or the parameter 'conversions="X-CBF_BACKGROUND_OFFSET_DELTA"' If the parameter 'conversions="X-CBF_PACKED"' is given it may be further modified with the parameters '"uncorrelated_sections"' or '"flat"' If the '"uncorrelated_sections"' parameter is given, each section will be compressed without using the prior section for averaging. If the '"flat"' parameter is given, each the image will be treated as one long row. Note that the X-CBF_CANONICAL and X-CBF_PACKED are slower but more efficient compressions that the others. The X-CBF_BYTE_OFFSET compression is a good compromise between speed and efficiency for ordinary diffraction images. The X-CBF_BACKGROUND_OFFSET_DELTA compression is oriented towards sparse data, such as masks and tables of replacement pixel values for images with overloaded spots. The Content-Transfer-Encoding may be 'BASE64', 'Quoted-Printable', 'X-BASE8', 'X-BASE10', 'X-BASE16' or 'X-BASE32K', for an imgCIF or 'BINARY' for a CBF. The octal, decimal and hexadecimal transfer encodings are provided for convenience in debugging and are not recommended for archiving and data interchange. In a CIF, one of the parameters 'charset=us-ascii', 'charset=utf-8' or 'charset=utf-16' may be used on the Content-Transfer-Encoding to specify the character set used for the external presentation of the encoded data. If no charset parameter is given, the character set of the enclosing CIF is assumed. In any case, if a BOM flag is detected (FE FF for big-endian UTF-16, FF FE for little-endian UTF-16 or EF BB BF for UTF-8) is detected, the indicated charset will be assumed until the end of the encoded data or the detection of a different BOM. The charset of the Content-Transfer-Encoding is not the character set of the encoded data, only the character set of the presentation of the encoded data and should be respecified for each distinct STAR string. In an imgCIF file, the encoded binary data begins after the empty line terminating the header. In an imgCIF file, the encoded binary data ends with the terminating boundary delimiter '\n--CIF-BINARY-FORMAT-SECTION----' in the currently effective charset or with the '\n; ' that terminates the STAR string. In a CBF, the raw binary data begins after an empty line terminating the header and after the sequence: Octet Hex Decimal Purpose 0 0C 12 (ctrl-L) Page break 1 1A 26 (ctrl-Z) Stop listings in MS-DOS 2 04 04 (Ctrl-D) Stop listings in UNIX 3 D5 213 Binary section begins None of these octets are included in the calculation of the message size or in the calculation of the message digest. The X-Binary-Size header specifies the size of the equivalent binary data in octets. If compression was used, this size is the size after compression, including any book-keeping fields. An adjustment is made for the deprecated binary formats in which eight bytes of binary header are used for the compression type. In this case, the eight bytes used for the compression type are subtracted from the size, so that the same size will be reported if the compression type is supplied in the MIME header. Use of the MIME header is the recommended way to supply the compression type. In general, no portion of the binary header is included in the calculation of the size. The X-Binary-Element-Type header specifies the type of Binary data in the octets, using the same descriptive phrases as in _array_structure.encoding_type. The default value is 'unsigned 32-bit integer'. An MD5 message digest may, optionally, be used. The 'RSA Data Security, Inc. MD5 Message-Digest Algorithm' should be used. No portion of the header is included in the calculation of the message digest. If the Transfer Encoding is 'X-BASE8', 'X-BASE10' or 'X-BASE16', the data are presented as octal, decimal or hexadecimal data organized into lines or words. Each word is created by composing octets of data in fixed groups of 2, 3, 4, 6 or 8 octets, either in the order ...4321 ('big- endian') or 1234... ('little-endian'). If there are fewer than the specified number of octets to fill the last word, then the missing octets are presented as '==' for each missing octet. Exactly two equal signs are used for each missing octet even for octal and decimal encoding. The format of lines is: rnd xxxxxx xxxxxx xxxxxx where r is 'H', 'O' or 'D' for hexadecimal, octal or decimal, n is the number of octets per word and d is '<' or '>' for the '...4321' and '1234...' octet orderings, respectively. The '==' padding for the last word should be on the appropriate side to correspond to the missing octets, e.g. H4< FFFFFFFF FFFFFFFF 07FFFFFF ====0000 or H3> FF0700 00==== For these hexadecimal, octal and decimal formats only, comments beginning with '#' are permitted to improve readability. BASE64 encoding follows MIME conventions. Octets are in groups of three: c1, c2, c3. The resulting 24 bits are broken into four six-bit quantities, starting with the high-order six bits (c1 >> 2) of the first octet, then the low-order two bits of the first octet followed by the high-order four bits of the second octet [(c1 & 3)<<4 | (c2>>4)], then the bottom four bits of the second octet followed by the high-order two bits of the last octet [(c2 & 15)<<2 | (c3>>6)], then the bottom six bits of the last octet (c3 & 63). Each of these four quantities is translated into an ASCII character using the mapping: 1 2 3 4 5 6 0123456789012345678901234567890123456789012345678901234567890123 | | | | | | | ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz0123456789+/ With short groups of octets padded on the right with one '=' if c3 is missing, and with '==' if both c2 and c3 are missing. X-BASE32K encoding is similar to BASE64 encoding, except that sets of 15 octets are encoded as sets of 8 16-bit unicode characters, by breaking the 120 bits into 8 15-bit quantities. 256 is added to each 15 bit quantity to bring it into a printable uncode range. When encoding, zero padding is used to fill out the last 15 bit quantity. If 8 or more bits of padding are used, a single equals sign (hexadecimal 003D) is appended. Embedded whitespace and newlines are introduced to produce lines of no more than 80 characters each. On decoding, all printable ascii characters and ascii whitespace characters are ignored except for any trailing equals signs. The number of trailing equals signs indicated the number of trailing octets to be trimmed from the end of the decoded data. (see Georgi Darakev, Vassil Litchev, Kostadin Z. Mitev, Herbert J. Bernstein, 'Efficient Support of Binary Data in the XML Implementation of the NeXus File Format',absract W0165, ACA Summer Meeting, Honolulu, HI, July 2006). QUOTED-PRINTABLE encoding also follows MIME conventions, copying octets without translation if their ASCII values are 32...38, 42, 48...57, 59, 60, 62, 64...126 and the octet is not a ';' in column 1. All other characters are translated to =nn, where nn is the hexadecimal encoding of the octet. All lines are 'wrapped' with a terminating '=' (i.e. the MIME conventions for an implicit line terminator are never used). The "X-Binary-Element-Byte-Order" can specify either '"BIG_ENDIAN"' or '"LITTLE_ENDIAN"' byte order of the imaage data. Only LITTLE_ENDIAN is recommended. Processors may treat BIG_ENDIAN as a warning of data that can only be processed by special software. The "X-Binary-Number-of-Elements" specifies the number of elements (not the number of octets) in the decompressed, decoded image. The optional "X-Binary-Size-Fastest-Dimension" specifies the number of elements (not the number of octets) in one row of the fastest changing dimension of the binary data array. This information must be in the MIME header for proper operation of some of the decompression algorithms. The optional "X-Binary-Size-Second-Dimension" specifies the number of elements (not the number of octets) in one column of the second-fastest changing dimension of the binary data array. This information must be in the MIME header for proper operation of some of the decompression algorithms. The optional "X-Binary-Size-Third-Dimension" specifies the number of sections for the third-fastest changing dimension of the binary data array. The optional "X-Binary-Size-Padding" specifies the size in octets of an optional padding after the binary array data and before the closing flags for a binary section. ; _name.category_id array_data _name.object_id 'data' _type.purpose Number _type.source Derived _type.container Single _type.contents Binary save_ save__array_data.header_contents _definition.id '_array_data.header_contents' _definition.update 2014-07-07 _description.text ; This item is an text field for use in minimal CBF files to carry essential header information to be kept with image data in _array_data.data when the tags that normally carry the structured metadata for the image have not been populated. Normally this data item should not appear when the full set of tags have been populated and _diffrn_data_frame.details appears. ; _name.category_id array_data _name.object_id header_contents _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__array_data.header_convention _definition.id '_array_data.header_convention' _definition.update 2014-07-07 _description.text ; This item is an identifier for the convention followed in constructing the contents of _array_data.header_contents The permitted values are of the of an image creator identifier followed by an underscore and a version string. To avoid confusion about conventions, all creator identifiers should be registered with the IUCr and the conventions for all identifiers and versions should be posted on the MEDSBIO.org web site. ; _name.category_id array_data _name.object_id header_convention _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save_ARRAY_ELEMENT_SIZE _definition.id array_element_size _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the ARRAY_ELEMENT_SIZE category record the physical size of array elements along each array dimension. ; _name.category_id DEMO_DIC_HEAD _name.object_id ARRAY_ELEMENT_SIZE _category.key_id '_array_element_size.id' loop_ _category_key.name '_array_element_size.array_id' '_array_element_size.index' save_ save__array_element_size.array_id _definition.id '_array_element_size.array_id' _definition.update 2014-07-07 _description.text ; This item is a pointer to _array_structure.id in the ARRAY_STRUCTURE category. ; _name.category_id array_element_size _name.object_id array_id _name.linked_item_id '_array_structure.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__array_element_size.index _definition.id '_array_element_size.index' _definition.update 2014-07-07 _description.text ; This item is a pointer to _array_structure_list.index in the ARRAY_STRUCTURE_LIST category. ; _name.category_id array_element_size _name.object_id index _name.linked_item_id '_array_structure_list.index' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__array_element_size.size _definition.id '_array_element_size.size' _definition.update 2014-07-07 _description.text ; The size in metres of an image element in this dimension. This supposes that the elements are arranged on a regular grid. ; _name.category_id array_element_size _name.object_id size _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code metres save_ save__array_element_size.variant _definition.id '_array_element_size.variant' _definition.update 2014-07-07 _description.text ; The value of _array_element_size.variant gives the variant to which the given ARRAY_ELEMENT_SIZE row is related. If this value is not given, the variant is assumed to the default null variant. This item is a pointer to _variant.variant in the VARIANT category. ; _name.category_id array_element_size _name.object_id variant _name.linked_item_id '_variant.variant' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_ARRAY_INTENSITIES _definition.id ARRAY_INTENSITIES _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the ARRAY_INTENSITIES category record the information required to recover the intensity data from the set of data values stored in the ARRAY_DATA category. The detector may have a complex relationship between the raw intensity values and the number of incident photons. In most cases, the number stored in the final array will have a simple linear relationship to the actual number of incident photons, given by _array_intensities.gain. If raw, uncorrected values are presented (e.g. for calibration experiments), the value of _array_intensities.linearity will be 'raw' and _array_intensities.gain will not be used. ; _name.category_id DEMO_DIC_HEAD _name.object_id ARRAY_INTENSITIES _category.key_id '_array_intensities.binary_id' loop_ _category_key.name '_array_intensities.binary_id' save_ save__array_intensities.array_id _definition.id '_array_intensities.array_id' _definition.update 2014-07-07 _description.text ; This item is a pointer to _array_structure.id in the ARRAY_STRUCTURE category. ; _name.category_id array_intensities _name.object_id array_id _name.linked_item_id '_array_structure.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__array_intensities.binary_id _definition.id '_array_intensities.binary_id' _definition.update 2014-07-07 _description.text ; This item is a pointer to _array_data.binary_id in the ARRAY_DATA category. ; _name.category_id array_intensities _name.object_id binary_id _name.linked_item_id '_array_data.binary_id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__array_intensities.details _definition.id '_array_intensities.details' _definition.update 2014-07-07 _description.text ; A description of special aspects of the calculation of array intensities. ; _name.category_id array_intensities _name.object_id details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Gain_setting: low gain (vrf = -0.300)' save_ save__array_intensities.gain _definition.id '_array_intensities.gain' _definition.update 2014-07-07 _description.text ; Detector 'gain'. The factor by which linearized intensity count values should be divided to produce true photon counts. ; _name.category_id array_intensities _name.object_id gain _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code counts_per_photon save_ save__array_intensities.gain_esd _definition.id '_array_intensities.gain_esd' loop_ _alias.definition_id '_array_intensities.gain_su' _definition.update 2014-07-30 _description.text ; The standard uncertainty (esd) of detector 'gain'. ; _name.category_id array_intensities _name.object_id gain_su _name.linked_item_id '_array_intensities.gain' _type.purpose SU _type.source Related _type.container Single _type.contents Real _units.code counts_per_photon save_ save__array_intensities.linearity _definition.id '_array_intensities.linearity' _definition.update 2014-07-07 _description.text ; The intensity linearity scaling method used to convert from the raw intensity to the stored element value: ; _name.category_id array_intensities _name.object_id linearity _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail linear . offset ; The value defined by _array_intensities.offset should be added to each element value. ; scaling ; The value defined by _array_intensities.scaling should be multiplied with each element value. ; scaling_offset ; The combination of the scaling and offset with the scale factor applied before the offset value. ; sqrt_scaled ; The square root of raw intensities multiplied by _array_intensities.scaling is calculated and stored, perhaps rounded to the nearest integer. Thus, linearization involves dividing the stored values by _array_intensities.scaling and squaring the result. ; logarithmic_scaled ; The logarithm base 10 of raw intensities multiplied by _array_intensities.scaling is calculated and stored, perhaps rounded to the nearest integer. Thus, linearization involves dividing the stored values by _array_intensities.scaling and calculating 10 to the power of this number. ; raw ; The array consists of raw values to which no corrections have been applied. While the handling of the data is similar to that given for 'linear' data with no offset, the meaning of the data differs in that the number of incident photons is not necessarily linearly related to the number of counts reported. This value is intended for use either in calibration experiments or to allow for handling more complex data-fitting algorithms than are allowed for by this data item. ; save_ save__array_intensities.offset _definition.id '_array_intensities.offset' _definition.update 2014-07-07 _description.text ; Offset value to add to array element values in the manner described by the item _array_intensities.linearity. ; _name.category_id array_intensities _name.object_id offset _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save__array_intensities.overload _definition.id '_array_intensities.overload' _definition.update 2014-07-07 _description.text ; The saturation intensity level for this data array. ; _name.category_id array_intensities _name.object_id overload _type.purpose Number _type.source Derived _type.container Single _type.contents Count save_ save__array_intensities.pixel_binning_method _definition.id '_array_intensities.pixel_binning_method' _definition.update 2014-07-07 _description.text ; The value of _array_intensities.pixel_binning_method specifies the method used to derive array elements from multiple pixels. ; _name.category_id array_intensities _name.object_id pixel_binning_method _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail hardware ; The element intensities were derived from the raw data of one or more pixels by used of hardware in the detector, e.g. by use of shift registers in a CCD to combine pixels into super-pixels. ; software ; The element intensities were derived from the raw data of more than one pixel by use of software. ; combined ; The element intensities were derived from the raw data of more than one pixel by use of both hardware and software, as when hardware binning is used in one direction and software in the other. ; none ; In the both directions, the data has not been binned. The number of pixels is equal to the number of elements. When the value of _array_intensities.pixel_binning_method is 'none' the values of _array_intensities.pixel_fast_bin_size and _array_intensities.pixel_slow_bin_size both must be 1. ; unspecified ' The method used to derive element intensities is not specified.' _enumeration.default unspecified save_ save__array_intensities.pixel_fast_bin_size _definition.id '_array_intensities.pixel_fast_bin_size' _definition.update 2014-07-07 _description.text ; The value of _array_intensities.pixel_fast_bin_size specifies the number of pixels that compose one element in the direction of the most rapidly varying array dimension. Typical values are 1, 2, 4 or 8. When there is 1 pixel per array element in both directions, the value given for _array_intensities.pixel_binning_method normally should be 'none'. It is specified as a float to allow for binning algorithms that create array elements that are not integer multiples of the detector pixel size. ; _name.category_id array_intensities _name.object_id pixel_fast_bin_size _type.purpose Number _type.source Derived _type.container Single _type.contents Count _enumeration.default 1. _units.code pixels_per_element save_ save__array_intensities.pixel_slow_bin_size _definition.id '_array_intensities.pixel_slow_bin_size' _definition.update 2014-07-07 _description.text ; The value of _array_intensities.pixel_slow_bin_size specifies the number of pixels that compose one element in the direction of the second most rapidly varying array dimension. Typical values are 1, 2, 4 or 8. When there is 1 pixel per array element in both directions, the value given for _array_intensities.pixel_binning_method normally should be 'none'. It is specified as a float to allow for binning algorithms that create array elements that are not integer multiples of the detector pixel size. ; _name.category_id array_intensities _name.object_id pixel_slow_bin_size _type.purpose Number _type.source Derived _type.container Single _type.contents Count _enumeration.default 1. _units.code pixels_per_element save_ save__array_intensities.scaling _definition.id '_array_intensities.scaling' _definition.update 2014-07-07 _description.text ; Multiplicative scaling value to be applied to array data in the manner described by item _array_intensities.linearity. ; _name.category_id array_intensities _name.object_id scaling _type.purpose Number _type.source Assigned _type.container Single _type.contents Real save_ save__array_intensities.undefined_value _definition.id '_array_intensities.undefined_value' _definition.update 2014-07-07 _description.text ; A value to be substituted for undefined values in the data array. ; _name.category_id array_intensities _name.object_id undefined_value _type.purpose Number _type.source Assigned _type.container Single _type.contents Real save_ save__array_intensities.variant _definition.id '_array_intensities.variant' _definition.update 2014-07-07 _description.text ; The value of _array_intensities.variant gives the variant to which the given ARRAY_INTENSITIES row is related. If this value is not given, the variant is assumed to the default null variant. This item is a pointer to _variant.variant in the VARIANT category. ; _name.category_id array_intensities _name.object_id variant _name.linked_item_id '_variant.variant' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_ARRAY_STRUCTURE _definition.id ARRAY_STRUCTURE _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the ARRAY_STRUCTURE category record the organization and encoding of array data that may be stored in the ARRAY_DATA category. ; _name.category_id DEMO_DIC_HEAD _name.object_id ARRAY_STRUCTURE _category.key_id '_array_structure.id' loop_ _category_key.name '_array_structure.id' save_ save__array_structure.byte_order _definition.id '_array_structure.byte_order' _definition.update 2014-07-07 _description.text ; The order of bytes for integer values which require more than 1 byte. (IBM-PC's and compatibles and DEC VAXs use low-byte-first ordered integers, whereas Hewlett Packard 700 series, Sun-4 and Silicon Graphics use high-byte-first ordered integers. DEC Alphas can produce/use either depending on a compiler switch.) ; _name.category_id array_structure _name.object_id byte_order _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail big_endian ; The first byte in the byte stream of the bytes which make up an integer value is the most significant byte of an integer. ; little_endian ; The last byte in the byte stream of the bytes which make up an integer value is the most significant byte of an integer. ; save_ save__array_structure.compression_type _definition.id '_array_structure.compression_type' _definition.update 2014-07-07 _description.text ; Type of data-compression method used to compress the array data. ; _name.category_id array_structure _name.object_id compression_type _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail byte_offset ; Using the 'byte_offset' compression scheme as per A. Hammersley and the CBFlib manual, section 3.3.3 ; canonical ; Using the 'canonical' compression scheme (International Tables for Crystallography Volume G, Section 5.6.3.1) and CBFlib manual section 3.3.1 ; nibble_offset ; Using the 'nibble_offset' compression scheme as per H. Bernstein and the CBFlib manual, section 3.3.4 ; none ; Data are stored in normal format as defined by _array_structure.encoding_type and _array_structure.byte_order. ; packed ; Using the 'packed' compression scheme, a CCP4-style packing as per J. P. Abrahams pack_c.c and CBFlib manual, section 3.3.2. ; packed_v2 ; Using the 'packed' compression scheme, version 2, as per J. P. Abrahams pack_c.c and CBFlib manual, section 3.3.2. ; _enumeration.default none save_ save__array_structure.compression_type_flag _definition.id '_array_structure.compression_type_flag' _definition.update 2014-07-07 _description.text ; Flags modifying the type of data-compression method used to compress the arraydata. ; _name.category_id array_structure _name.object_id compression_type_flag _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail uncorrelated_sections ; When applying packed or packed_v2 compression on an array with uncorrelated sections, do not average in points from the prior section. ; flat ; When applying packed or packed_v2 compression on an array with treat the entire image as a single line set the maximum number of bits for an offset to 65 bits. The flag is included for compatibility with software prior to CBFlib_0.7.7, and should not be used for new data sets. ; save_ save__array_structure.encoding_type _definition.id '_array_structure.encoding_type' _definition.update 2014-07-07 _description.text ; Data encoding of a single element of array data. The type 'unsigned 1-bit integer' is used for packed Booleans arrays for masks. Each element of the array corresponds to a single bit packed in unsigned 8-bit data. In several cases, the IEEE format is referenced. See IEEE Standard 754-1985 (IEEE, 1985). Ref: IEEE (1985). IEEE Standard for Binary Floating-Point Arithmetic. ANSI/IEEE Std 754-1985. New York: Institute of Electrical and Electronics Engineers. ; _name.category_id array_structure _name.object_id encoding_type _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state 'unsigned 1-bit integer' 'unsigned 8-bit integer' 'signed 8-bit integer' 'unsigned 16-bit integer' 'signed 16-bit integer' 'unsigned 32-bit integer' 'signed 32-bit integer' 'signed 32-bit real IEEE' 'signed 64-bit real IEEE' 'signed 32-bit complex IEEE' save_ save__array_structure.id _definition.id '_array_structure.id' _definition.update 2014-07-07 _description.text ; The value of _array_structure.id must uniquely identify each item of array data. This item has been made implicit and given a default value of 1 as a convenience in writing miniCBF files. Normally an explicit name with useful content should be used. ; _name.category_id array_structure _name.object_id id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code _enumeration.default 1 _name.linked_item_id '' save_ save_ARRAY_STRUCTURE_LIST _definition.id ARRAY_STRUCTURE_LIST _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; The ARRAY_STRUCTURE_LIST category record the size and organization of each array dimension. The relationship to physical axes may be given. ; _name.category_id DEMO_DIC_HEAD _name.object_id ARRAY_STRUCTURE_LIST _category.key_id '_array_structure_list.id' loop_ _category_key.name '_array_structure_list.array_id' '_array_structure_list.index' save_ save__array_structure_list.array_id _definition.id '_array_structure_list.array_id' _definition.update 2014-07-07 _description.text ; This item is a pointer to _array_structure.id in the ARRAY_STRUCTURE category. ; _name.category_id array_structure_list _name.object_id array_id _name.linked_item_id '_array_structure.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__array_structure_list.array_section_id _definition.id '_array_structure_list.array_section_id' _definition.update 2014-07-07 _description.text ; This item is a pointer to _array_structure_list_section.id in the ARRAY_STRUCTURE_LIST_SECTION category. ; _name.category_id array_structure_list _name.object_id array_section_id _name.linked_item_id '_array_structure_list_section.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__array_structure_list.axis_set_id _definition.id '_array_structure_list.axis_set_id' _definition.update 2014-07-07 _description.text ; This is a descriptor for the physical axis or set of axes corresponding to an array index. This data item is related to the axes of the detector itself given in DIFFRN_DETECTOR_AXIS, but usually differs in that the axes in this category are the axes of the coordinate system of reported data points, while the axes in DIFFRN_DETECTOR_AXIS are the physical axes of the detector describing the 'poise' of the detector as an overall physical object. If there is only one axis in the set, the identifier of that axis should be used as the identifier of the set. ; _name.category_id array_structure_list _name.object_id axis_set_id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__array_structure_list.dimension _definition.id '_array_structure_list.dimension' _definition.update 2014-07-07 _description.text ; The number of elements stored in the array structure in this dimension. ; _name.category_id array_structure_list _name.object_id dimension _type.purpose Number _type.source Derived _type.container Single _type.contents Count save_ save__array_structure_list.direction _definition.id '_array_structure_list.direction' _definition.update 2014-07-07 _description.text ; Identifies the direction in which this array index changes. ; _name.category_id array_structure_list _name.object_id direction _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail increasing ' Indicates the index changes from 1 to the maximum dimension.' decreasing ' Indicates the index changes from the maximum dimension to 1.' save_ save__array_structure_list.id _definition.id '_array_structure_list.id' _name.object_id id _name.category_id array_structure_list _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Key _type.source Derived _type.container Multiple _type.contents Code loop_ _method.purpose _method.expression Evaluation ; _array_structure_list.id = [_array_structure_list.array_id, _array_structure_list.index] ; save_ save__array_structure_list.index _definition.id '_array_structure_list.index' _definition.update 2014-07-07 _description.text ; Identifies the one-based index of the row or column in the array structure. ; _name.category_id array_structure_list _name.object_id index _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.range 1: save_ save__array_structure_list.precedence _definition.id '_array_structure_list.precedence' _definition.update 2014-07-07 _description.text ; Identifies the rank order in which this array index changes with respect to other array indices. The precedence of 1 indicates the index which changes fastest. ; _name.category_id array_structure_list _name.object_id precedence _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.range 1: save_ save_ARRAY_STRUCTURE_LIST_AXIS _definition.id ARRAY_STRUCTURE_LIST_AXIS _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the ARRAY_STRUCTURE_LIST_AXIS category describe the physical settings of sets of axes for the centres of pixels that correspond to data points described in the ARRAY_STRUCTURE_LIST category. In the simplest cases, the physical increments of a single axis correspond to the increments of a single array index. More complex organizations, e.g. spiral scans, may require coupled motions along multiple axes. Note that a spiral scan uses two coupled axes: one for the angular direction and one for the radial direction. This differs from a cylindrical scan for which the two axes are not coupled into one set. Axes may be specified wither for an entire array or for just a section of an array. ; _name.category_id DEMO_DIC_HEAD _name.object_id ARRAY_STRUCTURE_LIST_AXIS _category.key_id '_array_structure_list_axis.id' loop_ _category_key.name '_array_structure_list_axis.axis_set_id' '_array_structure_list_axis.axis_id' save_ save__array_structure_list_axis.angle _definition.id '_array_structure_list_axis.angle' _definition.update 2014-07-07 _description.text ; The setting of the specified axis in degrees for the first data point of the array index with the corresponding value of _array_structure_list.axis_set_id. If the index is specified as 'increasing', this will be the centre of the pixel with index value 1. If the index is specified as 'decreasing', this will be the centre of the pixel with maximum index value. ; _name.category_id array_structure_list_axis _name.object_id angle _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code degrees save_ save__array_structure_list_axis.angle_increment _definition.id '_array_structure_list_axis.angle_increment' _definition.update 2014-07-07 _description.text ; The pixel-centre-to-pixel-centre increment in the angular setting of the specified axis in degrees. This is not meaningful in the case of 'constant velocity' spiral scans and should not be specified for this case. See _array_structure_list_axis.angular_pitch. ; _name.category_id array_structure_list_axis _name.object_id angle_increment _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code degrees save_ save__array_structure_list_axis.angular_pitch _definition.id '_array_structure_list_axis.angular_pitch' _definition.update 2014-07-07 _description.text ; The pixel-centre-to-pixel-centre distance for a one-step change in the setting of the specified axis in millimetres. This is meaningful only for 'constant velocity' spiral scans or for uncoupled angular scans at a constant radius (cylindrical scans) and should not be specified for cases in which the angle between pixels (rather than the distance between pixels) is uniform. See _array_structure_list_axis.angle_increment. ; _name.category_id array_structure_list_axis _name.object_id angular_pitch _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code millimetres save_ save__array_structure_list_axis.axis_id _definition.id '_array_structure_list_axis.axis_id' _definition.update 2014-07-07 _description.text ; The value of this data item is the identifier of one of the axes in the set of axes for which settings are being specified. Multiple axes may be specified for the same value of _array_structure_list_axis.axis_set_id. This item is a pointer to _axis.id in the AXIS category. ; _name.category_id array_structure_list_axis _name.object_id axis_id _name.linked_item_id '_axis.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__array_structure_list_axis.axis_set_id _definition.id '_array_structure_list_axis.axis_set_id' _definition.update 2014-07-07 _description.text ; The value of this data item is the identifier of the set of axes for which axis settings are being specified. Multiple axes may be specified for the same value of _array_structure_list_axis.axis_set_id. This item is a pointer to _array_structure_list.axis_set_id in the ARRAY_STRUCTURE_LIST category. If this item is not specified, it defaults to the corresponding axis identifier. ; _name.category_id array_structure_list_axis _name.object_id axis_set_id _name.linked_item_id '_array_structure_list.axis_set_id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__array_structure_list_axis.displacement _definition.id '_array_structure_list_axis.displacement' _definition.update 2014-07-07 _description.text ; The setting of the specified axis in millimetres for the first data point of the array index with the corresponding value of _array_structure_list.axis_set_id. If the index is specified as 'increasing', this will be the centre of the pixel with index value 1. If the index is specified as 'decreasing', this will be the centre of the pixel with maximum index value. ; _name.category_id array_structure_list_axis _name.object_id displacement _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code millimetres save_ save__array_structure_list_axis.displacement_increment _definition.id '_array_structure_list_axis.displacement_increment' _definition.update 2014-07-07 _description.text ; The pixel-centre-to-pixel-centre increment for the displacement setting of the specified axis in millimetres. ; _name.category_id array_structure_list_axis _name.object_id displacement_increment _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code millimetres save_ save__array_structure_list_axis.fract_displacement _definition.id '_array_structure_list_axis.fract_displacement' _definition.update 2014-07-07 _description.text ; The setting of the specified axis as a decimal fraction of the axis unit vector for the first data point of the array index with the corresponding value of _array_structure_list.axis_set_id. If the index is specified as 'increasing', this will be the centre of the pixel with index value 1. If the index is specified as 'decreasing', this will be the centre of the pixel with maximum index value. ; _name.category_id array_structure_list_axis _name.object_id fract_displacement _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 save_ save__array_structure_list_axis.fract_displacement_increment _definition.id '_array_structure_list_axis.fract_displacement_increment' _definition.update 2014-07-07 _description.text ; The pixel-centre-to-pixel-centre increment for the displacement setting of the specified axis as a decimal fraction of the axis unit vector. ; _name.category_id array_structure_list_axis _name.object_id fract_displacement_increment _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code millimetres save_ save__array_structure_list_axis.id _definition.id '_array_structure_list_axis.id' _definition.update 2014-07-07 _description.text ; The value of this data item is a unique identifier to the items in this category. ; _name.category_id array_structure_list_axis _name.object_id id _type.purpose Key _type.source Assigned _type.container List _type.contents Text loop_ _method.purpose _method.expression Evaluation ; _array_structure_list_axis.id = [_array_structure_list_axis.axis_set_id, _array_structure_list_axis.axis_id] ; save_ save__array_structure_list_axis.radial_pitch _definition.id '_array_structure_list_axis.radial_pitch' _definition.update 2014-07-07 _description.text ; The radial distance from one 'cylinder' of pixels to the next in millimetres. If the scan is a 'constant velocity' scan with differing angular displacements between pixels, the value of this item may differ significantly from the value of _array_structure_list_axis.displacement_increment. ; _name.category_id array_structure_list_axis _name.object_id radial_pitch _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code millimetres save_ save__array_structure_list_axis.reference_angle _definition.id '_array_structure_list_axis.reference_angle' _definition.update 2014-07-07 _description.text ; The value of _array_structure_list_axis.reference_angle specifies the setting of the angle of this axis used for determining a reference beam center and a reference detector distance. It is normally expected to be identical to the value of _array_structure_list_axis.angle. ; _name.category_id array_structure_list_axis _name.object_id reference_angle _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code degrees save_ save__array_structure_list_axis.reference_displacement _definition.id '_array_structure_list_axis.reference_displacement' _definition.update 2014-07-07 _description.text ; The value of _array_structure_list_axis.reference_displacement specifies the setting of the displacement of this axis used for determining a reference beam center and a reference detector distance. It is normally expected to be identical to the value of _array_structure_list_axis.displacement. ; _name.category_id array_structure_list_axis _name.object_id reference_displacement _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code millimetres save_ save__array_structure_list_axis.variant _definition.id '_array_structure_list_axis.variant' _definition.update 2014-07-07 _description.text ; The value of _array_structure_list_axis.variant gives the variant to which the given ARRAY_STRUCTURE_LIST_AXIS row is related. If this value is not given, the variant is assumed to the default null variant. This item is a pointer to _variant.variant in the VARIANT category. ; _name.category_id array_structure_list_axis _name.object_id variant _name.linked_item_id '_variant.variant' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_ARRAY_STRUCTURE_LIST_SECTION _definition.id ARRAY_STRUCTURE_LIST_SECTION _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the ARRAY_STRUCTURE_LIST_SECTION category identify the dimension-by-dimension start, end and stride of each section of an array that is to be referenced. For any array of array_id, ARRAYID, array section ids of the form ARRAYID(start1:end1:stride1,start2:end2:stride2, ...) are defined by default. For the given index, the elements in the section are of indices: _array_structure_list_section.start, _array_structure_list_section.start +_array_structure_list_section.stride, _array_structure_list_section.start +2*_array_structure_list_section.stride, ... stopping either when the indices leave the limits of the indices of that dimension or [min(_array_structure_list_section.start, _array_structure_list_section.end), max(_array_structure_list_section.start, _array_structure_list_section.end)]. The ordering of these elements is determined by the overall ordering of _array_structure_list_section.array_id and not by the ordering implied by the stride. ; _name.category_id DEMO_DIC_HEAD _name.object_id ARRAY_STRUCTURE_LIST_SECTION _category.key_id '_array_structure_list_section.key' loop_ _category_key.name '_array_structure_list_section.id' '_array_structure_list_section.array_id' '_array_structure_list_section.index' save_ save__array_structure_list_section.array_id _definition.id '_array_structure_list_section.array_id' _definition.update 2014-07-07 _description.text ; This item is a pointer to _array_structure.id in the ARRAY_STRUCTURE category. ; _name.category_id array_structure_list_section _name.object_id array_id _name.linked_item_id '_array_structure.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__array_structure_list_section.end _definition.id '_array_structure_list_section.end' _definition.update 2014-07-07 _description.text ; Identifies the ending ordinal, numbered from 1, for an array element of index _array_structure_list_section.index in the section. The value defaults to the dimension for index _array_structure_list_section.index of the array. Note that this agrees with the Fortran convention, rather than the Python convention in that, if compatible with the stride, the end element is included in the section as in Fortran, rather than being one beyond the section as in Python. ; _name.category_id array_structure_list_section _name.object_id end _name.linked_item_id '_array_structure_list.index' _type.purpose Link _type.source Related _type.container Single _type.contents Code _enumeration.range 1: save_ save__array_structure_list_section.id _definition.id '_array_structure_list_section.id' _definition.update 2014-07-07 _description.text ; Uniquely identifies the array section chosen. To avoid confusion array section IDs that contain parentheses should conform to the default syntax ARRAYID(start1:end1:stride1,start2:end2:stride2, ...) ; _name.category_id array_structure_list_section _name.object_id id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code save_ save__array_structure_list_section.index _definition.id '_array_structure_list_section.index' _definition.update 2014-07-07 _description.text ; This item is a pointer to _array_structure_list.index in the ARRAY_STRUCTURE_LIST category. Identifies the one-based index of the row, column, sheet ... the ARRAY_STRUCTURE_LIST category. For a multidimensional array, a value must be explicitly given. If an index is omitted from section then all elements for that index are assumed to be included in the section. ; _name.category_id array_structure_list_section _name.object_id index _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.range 1: save_ save__array_structure_list_section.start _definition.id '_array_structure_list_section.start' _definition.update 2014-07-07 _description.text ; Identifies the starting ordinal, numbered from 1, for an array element of index _array_structure_list_section.index in the section. The value defaults to 1. For the given index, the elements in the section are of indices: _array_structure_list_section.start, _array_structure_list_section.start +_array_structure_list_section.stride, _array_structure_list_section.start +2*_array_structure_list_section.stride, ... stopping either when the indices leave the limits of the indices or [min(_array_structure_list_section.start, _array_structure_list_section.end), max(_array_structure_list_section.start, _array_structure_list_section.end)]. The ordering of these elements is determined by the overall order _array_structure_list_section.array_id and not by the ordering im stride. ; _name.category_id array_structure_list_section _name.object_id start _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.range 1: save_ save__array_structure_list_section.stride _definition.id '_array_structure_list_section.stride' _definition.update 2014-07-07 _description.text ; Identifies the incremental steps to be taken when moving element to element in the section in that particular dimension. The value of _array_structure_list_section.stride may positive or negative. If the stride is zero, the section is just defined by _array_structure_list_section.start. ; _name.category_id array_structure_list_section _name.object_id stride _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.default 1 save_ save_AXIS _definition.id AXIS _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the AXIS category record the information required to describe the various goniometer, detector, source and other axes needed to specify a data collection or the axes defining the coordinate system of an image. The location of each axis is specified by two vectors: the axis itself, given by a unit vector in the direction of the axis, and an offset to the base of the unit vector. The vectors defining an axis are referenced to an appropriate coordinate system. The axis vector, itself, is a dimensionless unit vector. Where meaningful, the offset vector is given in millimetres. In coordinate systems not measured in metres, the offset is not specified and is taken as zero. The available coordinate systems are: The imgCIF standard laboratory coordinate system The direct lattice (fractional atomic coordinates) The orthogonal Cartesian coordinate system (real space) The reciprocal lattice An abstract orthogonal Cartesian coordinate frame For consistency in this discussion, we call the three coordinate system axes X, Y and Z. This is appropriate for the imgCIF standard laboratory coordinate system, and last two Cartesian coordinate systems, but for the direct lattice, X corresponds to a, Y to b and Z to c, while for the reciprocal lattice, X corresponds to a*, Y to b* and Z to c*. For purposes of visualization, all the coordinate systems are taken as right-handed, i.e., using the convention that the extended thumb of a right hand could point along the first (X) axis, the straightened pointer finger could point along the second (Y) axis and the middle finger folded inward could point along the third (Z) axis. THE IMGCIF STANDARD LABORATORY COORDINATE SYSTEM The imgCIF standard laboratory coordinate system is a right-handed orthogonal coordinate similar to the MOSFLM coordinate system, but imgCIF puts Z along the X-ray beam, rather than putting X along the X-ray beam as in MOSFLM. The vectors for the imgCIF standard laboratory coordinate system form a right-handed Cartesian coordinate system with its origin in the sample or specimen. The origin of the axis system should, if possible, be defined in terms of mechanically stable axes to be be both in the sample and in the beam. If the sample goniometer or other sample positioner has two axes the intersection of which defines a unique point at which the sample should be mounted to be bathed by the beam, that will be the origin of the axis system. If no such point is defined, then the midpoint of the line of intersection between the sample and the center of the beam will define the origin. For this definition the sample positioning system will be set at its initial reference position for the experiment. | Y (to complete right-handed system) | | | | | |________________X / principal goniometer axis / / / / /Z (to source) Axis 1 (X): The X-axis is aligned to the mechanical axis pointing from the sample or specimen along the principal axis of the goniometer or sample positioning system if the sample positioning system has an axis that intersects the origin and which form an angle of more than 22.5 degrees with the beam axis. Axis 2 (Y): The Y-axis completes an orthogonal right-handed system defined by the X-axis and the Z-axis (see below). Axis 3 (Z): The Z-axis is derived from the source axis which goes from the sample to the source. The Z-axis is the component of the source axis in the direction of the source orthogonal to the X-axis in the plane defined by the X-axis and the source axis. If the conditions for the X-axis can be met, the coordinate system will be based on the goniometer or other sample positioning system and the beam and not on the orientation of the detector, gravity etc. The vectors necessary to specify all other axes are given by sets of three components in the order (X, Y, Z). If the axis involved is a rotation axis, it is right-handed, i.e. as one views the object to be rotated from the origin (the tail) of the unit vector, the rotation is clockwise. If a translation axis is specified, the direction of the unit vector specifies the sense of positive translation. Note: This choice of coordinate system is similar to but significantly different from the choice in MOSFLM (Leslie & Powell, 2004). In MOSFLM, X is along the X-ray beam (the CBF/imgCIF Z axis) and Z is along the rotation axis. In some experimental techniques, there is no goniometer or the principal axis of the goniometer is at a small acute angle with respect to the source axis. In such cases, other reference axes are needed to define a useful coordinate system. The order of priority in defining directions in such cases is to use the detector, then gravity, then north. If the X-axis cannot be defined as above, then the direction (not the origin) of the X-axis should be parallel to the axis of the primary detector element corresponding to the most rapidly varying dimension of that detector element's data array, with its positive sense corresponding to increasing values of the index for that dimension. If the detector is such that such a direction cannot be defined (as with a point detector) or that direction forms an angle of less than 22.5 degrees with respect to the source axis, then the X-axis should be chosen so that if the Y-axis is chosen in the direction of gravity, and the Z-axis is chosen to be along the source axis, a right-handed orthogonal coordinate system is chosen. In the case of a vertical source axis, as a last resort, the X-axis should be chosen to point North. All rotations are given in degrees and all translations are given in mm. Axes may be dependent on one another. The X-axis is the only goniometer axis the direction of which is strictly connected to the hardware. All other axes are specified by the positions they would assume when the axes upon which they depend are at their zero points. When specifying detector axes, the axis is given to the beam centre. The location of the beam centre on the detector should be given in the DIFFRN_DETECTOR category in distortion-corrected millimetres from the (0,0) corner of the detector. For convenience when describing detector element (module) placement, and optional mounting rotation axis and rotation angle may be specified. In such cases, the mounting rotation axis and angle of rotation around the mounting rotation axis are applied after applying the transformations upon which the given axis depends. It should be noted that many different origins arise in the definition of an experiment. In particular, as noted above, it is necessary to specify the location of the beam centre on the detector in terms of the origin of the detector, which is, of course, not coincident with the centre of the sample. The unit cell, reciprocal cell and crystallographic orthogonal Cartesian coordinate system are defined by the CELL and the matrices in the ATOM_SITES category. THE DIRECT LATTICE (FRACTIONAL COORDINATES) The direct lattice coordinate system is a system of fractional coordinates aligned to the crystal, rather than to the laboratory. This is a natural coordinate system for maps and atomic coordinates. It is the simplest coordinate system in which to apply symmetry. The axes are determined by the cell edges, and are not necessarily othogonal. This coordinate system is not uniquely defined and depends on the cell parameters in the CELL category and the settings chosen to index the crystal. Molecules in a crystal studied by X-ray diffracraction are organized into a repeating regular array of unit cells. Each unit cell is defined by three vectors, a, b and c. To quote from Drenth, "The choice of the unit cell is not unique and therefore, guidelines have been established for selecting the standard basis vectors and the origin. They are based on symmetry and metric considerations: "(1) The axial system should be right handed. (2) The basis vectors should coincide as much as possible with directions of highest symmetry." (3) The cell taken should be the smallest one that satisfies condition (2) (4) Of all the lattice vectors, none is shorter than a. (5) Of those not directed along a, none is shorter than b. (6) Of those not lying in the ab plane, none is shorter than c. (7) The three angles between the basis vectors a, b and c are either all acute (<90\%) or all obtuse (>=90\%)." These rules do not produce a unique result that is stable under the assumption of experimental errors, and the the resulting cell may not be primitive. In this coordinate system, the vector (.5, .5, .5) is in the middle of the given unit cell. Grid coordinates are an important variation on fractional coordinates used when working with maps. In imgCIF, the conversion from fractional to grid coordinates is implicit in the array indexing specified by _array_structure_list.dimension. Note that this implicit grid-coordinate scheme is 1-based, not zero-based, i.e. the origin of the cell for axes along the cell edges with no specified _array_structure_list_axis.displacement will have grid coordinates of (1,1,1), i.e. array indices of (1,1,1). THE ORTHOGONAL CARTESIAN COORDINATE SYSTEM (REAL SPACE) The orthogonal Cartesian coordinate system is a transformation of the direct lattice to the actual physical coordinates of atoms in space. It is similar to the laboratory coordinate system, but is anchored to and moves with the crystal, rather than being schored to the laboratory. The transformation from fractional to orthogonal cartesian coordinates is given by the _atom_sites.Cartn_transf_matrix[i][j] and _atom_sites.Cartn_transf_vector[i] tags. A common choice for the matrix of the transformation is given in the 1992 PDB format document | a b cos(\g) c cos(\b) | | 0 b sin(\g) c (cos(\a) - cos(\b)cos(\g))/sin(\g) | | 0 0 V/(a b sin(\g)) | This is a convenient coordinate system in which to do fitting of models to maps and in which to understand the chemistry of a molecule. THE RECIPROCAL LATTICE The reciprocal lattice coordinate system is used for diffraction intensitities. It is based on the reciprocal cell, the dual of the cell, in which reciprocal cell edges are derived from direct cell faces: a* = bc sin(\a)/V b* = ac sin(\b)/V c* = ab sin(\g)/V cos(\a*) = (cos(\b) cos(\g) - cos(\a))/(sin(\b) sin(\g)) cos(\b*) = (cos(\a) cos(\g) - cos(\b))/(sin(\a) sin(\g)) cos(\g*) = (cos(\a) cos(\b) - cos(\g))/(sin(\a) sin(\b)) V = abc SQRT(1 - cos(\a)^2^ - cos(\b)^2^ - cos(\g)^2^ + 2 cos(\a) cos(\b) cos(\g) ) In this form the dimensions of the reciprocal lattice are in reciprocal \%Angstroms (\%A^-1^). A dimensionless form can be obtained by multiplying by the wavelength. Reflections are commonly indexed against this coordinate system as (h, k, l) triples. References: Drenth, J., "Introduction to basic crystallography." chapter 2.1 in Rossmann, M. G. and Arnold, E. "Crystallography of biological macromolecules", Volume F of the IUCr's "International tables for crystallography", Kluwer, Dordrecht 2001, pp 44 -- 63 Leslie, A. G. W. and Powell, H. (2004). MOSFLM v6.11. MRC Laboratory of Molecular Biology, Hills Road, Cambridge, England. http://www.CCP4.ac.uk/dist/X-windows/Mosflm/. Stout, G. H. and Jensen, L. H., "X-ray structure determination", 2nd ed., Wiley, New York, 1989, 453 pp. __, "PROTEIN DATA BANK ATOMIC COORDINATE AND BIBLIOGRAPHIC ENTRY FORMAT DESCRIPTION," Brookhaven National Laboratory, February 1992. ; _name.category_id DEMO_DIC_HEAD _name.object_id AXIS _category.key_id '_axis.key' loop_ _category_key.name '_axis.id' '_axis.equipment' save_ save__axis.depends_on _definition.id '_axis.depends_on' _definition.update 2014-07-07 _description.text ; The value of _axis.depends_on specifies the next outermost axis upon which this axis depends, unless _axis.rotation_axis is specified, in which case, _axis.rotation_axis is next outermost and _axis.depends_on is second outermost. This item is a pointer to _axis.id in the same category. ; _name.category_id axis _name.object_id depends_on _name.linked_item_id '_axis.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__axis.equipment _definition.id '_axis.equipment' _definition.update 2014-07-07 _description.text ; The value of _axis.equipment specifies the type of equipment using the axis: 'goniometer', 'detector', 'gravity', 'source' or 'general'. ; _name.category_id axis _name.object_id equipment _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail goniometer 'equipment used to orient or position samples' detector 'equipment used to detect reflections' general 'equipment used for general purposes' gravity 'axis specifying the downward direction' source 'axis specifying the direction sample to source' _enumeration.default general save_ save__axis.equipment_component _definition.id '_axis.equipment_component' _definition.update 2014-07-07 _description.text ; The value of _axis.equipment_component specifies an arbitrary identifier of a component of the equipment to which the axis belongs, such as 'detector_arm' or 'detector_module'. ; _name.category_id axis _name.object_id equipment_component _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__axis.id _definition.id '_axis.id' _definition.update 2014-07-07 _description.text ; The value of _axis.id must uniquely identify each axis relevant to the experiment. Note that multiple pieces of equipment may share the same axis (e.g. a twotheta arm), so the category key for AXIS also includes the equipment. ; _name.category_id axis _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save__axis.key _definition.id '_axis.key' _name.object_id key _name.category_id axis _definition.class Datum _description.text 'The key for the axis category.' _type.purpose Key _type.source Assigned _type.container Multiple _type.contents Code loop_ _method.purpose _method.expression Evaluation ; _axis.key = [_axis.id,_axis.equipment] ; save_ save__axis.offset _definition.id '_axis.offset' _definition.update 2014-06-20 _description.text ; The three-element vector used to specify the offset to the base of a rotation or translation axis; specified in millimetres. ; _name.category_id axis _name.object_id offset _type.purpose Number _type.source derived _type.container Matrix _type.contents Real _type.dimension [3] _units.code millimetres loop_ _method.purpose _method.expression Evaluation ; _axis.offset = [ _axis.offset_1, _axis.offset_2, _axis.offset_3 ] ; Evaluation ; _axis.offset = _axis.offset_convention2 * [[-1,0,0],[0,1,0],[0,0,-1]] ; save_ save__axis.offset[1] _definition.id '_axis.offset[1]' loop_ _alias.definition_id '_axis.offset_1' _definition.update 2014-07-07 _description.text ; The [1] element of the three-element vector _axis.offset ; _name.category_id axis _name.object_id offset_1 _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code millimetres save_ save__axis.offset[2] _definition.id '_axis.offset[2]' loop_ _alias.definition_id '_axis.offset_2' _definition.update 2014-07-07 _description.text ; The [2] element of the three-element vector _axis.offset ; _name.category_id axis _name.object_id offset_2 _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code millimetres save_ save__axis.offset[3] _definition.id '_axis.offset[3]' loop_ _alias.definition_id '_axis.offset_3' _definition.update 2014-07-07 _description.text ; The [3] element of the three-element vector _axis.offset ; _name.category_id axis _name.object_id offset_3 _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code millimetres save_ save__axis.offset_convention2 _definition.id '_axis.offset_convention2' _name.object_id offset_convention2 _name.category_id axis _definition.class Datum _description.text 'The axis offset expressed in an alternate coordinate system where Z points along the beam away from the source.' _name.linked_item_id '' _type.purpose Number _type.source Recorded _type.container Array _type.contents Real loop_ _method.purpose _method.expression Evaluation ; _axis.offset_convention2 = _axis.offset * [[-1,0,0],[0,1,0],[0,0,-1]] ; save_ save__axis.rotation _definition.id '_axis.rotation' _definition.update 2014-07-07 _description.text ; The value of _axis.rotation specifies the fixed base rotation angle for _axis.rotation_axis to which the value of any frame-by-frame setting, if any, should be added. Normally, ony the fixed value would be given. ; _name.category_id axis _name.object_id rotation _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code degrees save_ save__axis.rotation_axis _definition.id '_axis.rotation_axis' _definition.update 2014-07-07 _description.text ; The value of _axis.rotation_axis specifies and optional addtional dependency for this axis to be applied after applying _axis.depends_on. This item is a pointer to _axis.id in the same category. ; _name.category_id axis _name.object_id rotation_axis _name.linked_item_id '_axis.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__axis.system _definition.id '_axis.system' _definition.update 2014-07-07 _description.text ; The value of _axis.system specifies the coordinate system used to define the axis: 'laboratory', 'direct', 'orthogonal', 'reciprocal' or 'abstract'. ; _name.category_id axis _name.object_id system _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail laboratory ; the axis is referenced to the imgCIF standard laboratory Cartesian coordinate system ; direct ' the axis is referenced to the direct lattice' orthogonal ' the axis is referenced to the cell Cartesian orthogonal coordinates' reciprocal ' the axis is referenced to the reciprocal lattice' abstract ' the axis is referenced to abstract Cartesian cooridinate system' _enumeration.default laboratory save_ save__axis.type _definition.id '_axis.type' _definition.update 2014-07-07 _description.text ; The value of _axis.type specifies the type of axis: 'rotation' or 'translation' (or 'general' when the type is not relevant, as for gravity). ; _name.category_id axis _name.object_id type _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail rotation 'right-handed axis of rotation' translation 'translation in the direction of the axis' general 'axis for which the type is not relevant' _enumeration.default general save_ save__axis.vector _definition.id '_axis.vector' _definition.update 2014-06-20 _description.text ; The three-element vector used to specify the direction of a rotation or translation axis. The vector should be normalized to be a unit vector and is dimensionless. ; _name.category_id axis _name.object_id vector _type.purpose Number _type.source Derived _type.container Matrix _type.contents Real _type.dimension [3] _units.code none loop_ _method.purpose _method.expression Evaluation ; _axis.vector = [ _axis.vector_1, _axis.vector_2, _axis.vector_3 ] ; Evaluation ; _axis.vector = _axis.vector_convention2 * Array([[-1,0,0],[0,1,0],[0,0,-1]]) ; save_ save__axis.vector[1] _definition.id '_axis.vector[1]' loop_ _alias.definition_id '_axis.vector_1' _definition.update 2014-07-07 _description.text ; The [1] element of the three-element vector _axis.vector ; _name.category_id axis _name.object_id vector_1 _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 loop_ _method.purpose _method.expression Evaluation ; _axis.vector_1 = _axis.vector[0] ; save_ save__axis.vector[2] _definition.id '_axis.vector[2]' loop_ _alias.definition_id '_axis.vector_2' _definition.update 2014-07-07 _description.text ; The [2] element of the three-element vector _axis.vector ; _name.category_id axis _name.object_id vector_2 _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 loop_ _method.purpose _method.expression Evaluation ; _axis.vector_2 = _axis.vector[1] ; save_ save__axis.vector[3] _definition.id '_axis.vector[3]' loop_ _alias.definition_id '_axis.vector_3' _definition.update 2014-07-07 _description.text ; The [3] element of the three-element vector _axis.vector ; _name.category_id axis _name.object_id vector_3 _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 loop_ _method.purpose _method.expression Evaluation ; _axis.vector_3 = _axis.vector[2] ; save_ save__axis.vector_convention2 _definition.id '_axis.vector_convention2' _name.object_id vector_convention2 _name.category_id axis _definition.class Datum _description.text 'The axis vector expressed in an alternate coordinate system where Z points along the beam away from the source.' _name.linked_item_id '' _type.purpose Number _type.source Recorded _type.container Array _type.contents Real loop_ _method.purpose _method.expression Evaluation ; _axis.vector_convention2 = _axis.vector * Array([[-1,0,0],[0,1,0],[0,0,-1]]) ; save_ save_detector_axis _name.object_id detector_axis _name.category_id DEMO_DIC_HEAD _definition.id detector_axis _definition.scope Category _definition.class Loop _description.text ; Items in the DETECTOR_AXIS category record information for axes that are attached to detectors. This category is a filtered version of the AXIS category that exists purely to cater to file formats that distinguish detector axes from other axes. ; _category.key_id '_detector_axis.id' loop_ _category_key.name '_detector_axis.id' _category_construct_local.type Filter _category_construct_local.text_filter [detector] _category_construct_local.components ['_axis.equipment'] _category_construct_local.new_ids [id] save_ save__detector_axis.id _definition.id '_detector_axis.id' _name.object_id id _name.category_id detector_axis _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Key _type.source Assigned _type.container Multiple _type.contents Code save_ save__detector_axis.offset _definition.id '_detector_axis.offset' _name.object_id offset _name.category_id detector_axis _definition.class Datum _description.text 'see _axis.offset' _type.purpose Number _type.source Assigned _type.container Matrix _type.contents Real save_ save__detector_axis.type _definition.id '_detector_axis.type' _name.object_id type _name.category_id detector_axis _definition.class Datum _description.text 'see _axis.type' _type.purpose State _type.source Assigned _type.container Single _type.contents Text save_ save__detector_axis.vector _definition.id '_detector_axis.vector' _name.object_id vector _name.category_id detector_axis _definition.class Datum _description.text 'see _axis.vector' _type.purpose Number _type.source Assigned _type.container Matrix _type.contents Real _type.dimension 3 save_ save__detector_axis.vector_convention2 _definition.id '_detector_axis.vector_convention2' _name.object_id vector_convention2 _name.category_id detector_axis _definition.class Datum _description.text 'PLEASE DEFINE ME' save_ save_DIFFRN_DATA_FRAME _definition.id DIFFRN_DATA_FRAME _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the DIFFRN_DATA_FRAME category record the details about each frame of data. The items in this category were previously in a DIFFRN_FRAME_DATA category, which is now deprecated. The items from the old category are provided as aliases but should not be used for new work. ; _name.category_id DEMO_DIC_HEAD _name.object_id DIFFRN_DATA_FRAME _category.key_id '_diffrn_data_frame.key' loop_ _category_key.name '_diffrn_data_frame.id' '_diffrn_data_frame.detector_element_id' '_diffrn_data_frame.scan_id' save_ save__diffrn_data_frame.array_id _definition.id '_diffrn_data_frame.array_id' loop_ _alias.definition_id '_diffrn_frame_data.array_id' _definition.update 2014-07-07 _description.text ; This item is a pointer to _array_structure.id in the ARRAY_STRUCTURE category. ; _name.category_id diffrn_data_frame _name.object_id array_id _name.linked_item_id '_array_structure.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_data_frame.array_section_id _definition.id '_diffrn_data_frame.array_section_id' _definition.update 2014-07-07 _description.text ; This item is a pointer to _array_structure_list_section.id in the ARRAY_STRUCTURE_LIST_SECTION category. ; _name.category_id diffrn_data_frame _name.object_id array_section_id _name.linked_item_id '_array_structure_list_section.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_data_frame.binary_id _definition.id '_diffrn_data_frame.binary_id' loop_ _alias.definition_id '_diffrn_frame_data.binary_id' _definition.update 2014-07-07 _description.text ; This item is a pointer to _array_data.binary_id in the ARRAY_DATA category. ; _name.category_id diffrn_data_frame _name.object_id binary_id _name.linked_item_id '_array_data.binary_id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_data_frame.center_fast _definition.id '_diffrn_data_frame.center_fast' _definition.update 2014-07-07 _description.text ; The value of _diffrn_data_frame.center_fast is the fast index axis beam center position relative to the detector element face in the units specified in the data item '_diffrn_data_frame.center_units' along the fast axis of the detector from the center of the first pixel to the point at which the Z-axis (which should be colinear with the beam) intersects the face of the detector, if in fact is does. At the time of the measurement the current setting of detector positioner given frame are used. It is important to note that for measurements in millimetres, the sense of the axis is used, rather than the sign of the pixel-to-pixel increments. ; _name.category_id diffrn_data_frame _name.object_id center_fast _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save__diffrn_data_frame.center_slow _definition.id '_diffrn_data_frame.center_slow' _definition.update 2014-07-07 _description.text ; The value of _diffrn_data_frame.center_slow is the slow index axis beam center position relative to the detector element face in the units specified in the data item '_diffrn_data_frame.center_units' along the slow axis of the detector from the center of the first pixel to the point at which the Z-axis (which should be colinear with the beam) intersects the face of the detector, if in fact is does. At the time of the measurement the current setting of detector positioner given frame are used. It is important to note that the sense of the axis is used, rather than the sign of the pixel-to-pixel increments. ; _name.category_id diffrn_data_frame _name.object_id center_slow _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save__diffrn_data_frame.center_units _definition.id '_diffrn_data_frame.center_units' _definition.update 2014-07-07 _description.text ; The value of _diffrn_data_frame.center_units specifies the units in which the values of '_diffrn_data_frame.center_fast' and '_diffrn_data_frame.center_slow' are presented. The default is 'mm' for millimetres. The alternatives are 'pixels' and 'bins'. In all cases the center distances are measured from the center of the first pixel, i.e. in a 2x2 binning, the measuring origin is offset from the centers of the bins by one half pixel towards the first pixel. If 'bins' is specified, the data in '_array_intensities.pixel_fast_bin_size', '_array_intensities.pixel_slow_bin_size', and '_array_intensities.pixel_binning_method' is used to define the binning scheme. ; _name.category_id diffrn_data_frame _name.object_id center_units _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail mm millimetres pixels 'detector pixels' bins 'detector bins' save_ save__diffrn_data_frame.details _definition.id '_diffrn_data_frame.details' loop_ _alias.definition_id '_diffrn_frame_data.details' _definition.update 2014-07-07 _description.text ; The value of _diffrn_data_frame.details should give a description of special aspects of each frame of data. This is an appropriate location in which to record information from vendor headers as presented in those headers, but it should never be used as a substitute for providing the fully parsed information within the appropriate imgCIF/CBF categories. Normally, when a conversion from a miniCBF has been done the data from '_array_data.header_convention' should be transferred to this data item and '_array_data.header_convention' should be removed. ; _name.category_id diffrn_data_frame _name.object_id details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case ; HEADER_BYTES = 512; DIM = 2; BYTE_ORDER = big_endian; TYPE = unsigned_short; SIZE1 = 3072; SIZE2 = 3072; PIXEL_SIZE = 0.102588; BIN = 2x2; DETECTOR_SN = 901; TIME = 29.945155; DISTANCE = 200.000000; PHI = 85.000000; OSC_START = 85.000000; OSC_RANGE = 1.000000; WAVELENGTH = 0.979381; BEAM_CENTER_X = 157.500000; BEAM_CENTER_Y = 157.500000; PIXEL SIZE = 0.102588; OSCILLATION RANGE = 1; EXPOSURE TIME = 29.9452; TWO THETA = 0; BEAM CENTRE = 157.5 157.5; ; ; Example of header information extracted from an ADSC Quantum 315 detector header by CBFlib_0.7.6. Image provided by Chris Nielsen of ADSC from a data collection at SSRL beamline 1-5. ; save_ save__diffrn_data_frame.detector_element_id _definition.id '_diffrn_data_frame.detector_element_id' loop_ _alias.definition_id '_diffrn_frame_data.detector_element_id' _definition.update 2014-07-07 _description.text ; This item is a pointer to _diffrn_detector_element.id in the DIFFRN_DETECTOR_ELEMENT category. ; _name.category_id diffrn_data_frame _name.object_id detector_element_id _name.linked_item_id '_diffrn_detector_element.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_data_frame.detector_element_key _definition.id '_diffrn_data_frame.detector_element_key' _name.object_id detector_element_key _name.category_id diffrn_data_frame _definition.class Datum _description.text 'A pointer to the key of the diffrn_detector_element category' _name.linked_item_id '_diffrn_detector_element.key' _type.purpose Link _type.source Related _type.container Multiple _type.contents Code loop_ _method.purpose _method.expression Evaluation ; _diffrn_data_frame.detector_element_key = [_diffrn_data_frame.detector_element_id,_diffrn_data_frame.detector_id] ; save_ save__diffrn_data_frame.detector_id _definition.id '_diffrn_data_frame.detector_id' _name.object_id detector_id _name.category_id diffrn_data_frame _definition.class Datum _description.text 'PLEASE DEFINE ME' _name.linked_item_id '_diffrn_detector.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_data_frame.id _definition.id '_diffrn_data_frame.id' loop_ _alias.definition_id '_diffrn_frame_data.id' _definition.update 2014-07-07 _description.text ; The value of _diffrn_data_frame.id must uniquely identify each complete frame of data within a particular scan. ; _name.category_id diffrn_data_frame _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save__diffrn_data_frame.key _definition.id '_diffrn_data_frame.key' _definition.update 2015-11-12 _description.text ; This item is a unique identifier for items in the DIFFRN DATA FRAME category ; _name.category_id diffrn_data_frame _name.object_id key _type.purpose Key _type.source Assigned _type.container Multiple _type.contents Code loop_ _method.purpose _method.expression Evaluation ; with ddf as diffrn_data_frame { ddf.key = [ddf.scan_id,ddf.id] } ; save_ save__diffrn_data_frame.scan_id _definition.id '_diffrn_data_frame.scan_id' _definition.update 2015-11-12 _description.text ; This item is a pointer to _diffrn_scan.id in the DIFFRN_SCAN category. ; _name.category_id diffrn_data_frame _name.object_id scan_id _name.linked_item_id '_diffrn_scan.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_DIFFRN_DETECTOR _definition.id DIFFRN_DETECTOR _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the DIFFRN_DETECTOR category describe the detector used to measure the scattered radiation, including any analyser and post-sample collimation. ; _name.category_id DEMO_DIC_HEAD _name.object_id DIFFRN_DETECTOR _category.key_id '_diffrn_detector.id' loop_ _category_key.name '_diffrn_detector.diffrn_id' '_diffrn_detector.id' save_ save__diffrn_detector.detector _definition.id '_diffrn_detector.detector' loop_ _alias.definition_id '_diffrn_detector.description' '_diffrn_radiation_detector' '_diffrn_detector' _definition.update 2015-11-05 _description.text ; Description of the type of diffraction radiation detector. ; _name.category_id diffrn_detector _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'photographic film' 'scintillation counter' 'CCD plate' 'BF~3~ counter' save_ save__diffrn_detector.diffrn_id _definition.id '_diffrn_detector.diffrn_id' _definition.update 2014-07-07 _description.text ; This data item is a pointer to _diffrn.id in the DIFFRN category. The value of _diffrn.id uniquely defines a set of diffraction data. ; _name.category_id diffrn_detector _name.object_id diffrn_id _name.linked_item_id '_diffrn.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_detector.gain_setting _definition.id '_diffrn_detector.gain_setting' _definition.update 2014-07-07 _description.text ; The gain setting for detector. This is a text string usually reflecting a detector setting that may have a simple or very complex relationship with the value of _array_intensities.gain and should not be used directly for computations without further information. This tag is provided for completeness in recording the settings of an experiment using a dector with a panel-switch, jumper or control command that allows a choice of gain settings. ; _name.category_id diffrn_detector _name.object_id gain_setting _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save__diffrn_detector.id _definition.id '_diffrn_detector.id' _definition.update 2014-07-07 _description.text ; The value of _diffrn_detector.id must uniquely identify each detector used to collect each diffraction data set. If the value of _diffrn_detector.id is not given, it is implicitly equal to the value of _diffrn_detector.diffrn_id. ; _name.category_id diffrn_detector _name.object_id id _name.linked_item_id '_diffrn_detector.diffrn_id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_detector.layer_thickness _definition.id '_diffrn_detector.layer_thickness' _definition.update 2014-07-07 _description.text ; The thickness in mm of the sensing layer of the detector for use in angular corrections. ; _name.category_id diffrn_detector _name.object_id layer_thickness _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code millimetres save_ save__diffrn_detector.number_of_axes _definition.id '_diffrn_detector.number_of_axes' _definition.update 2014-07-07 _description.text ; The value of _diffrn_detector.number_of_axes gives the number of axes of the positioner for the detector identified by _diffrn_detector.id. The word 'positioner' is a general term used in instrumentation design for devices that are used to change the positions of portions of apparatus by linear translation, rotation or combinations of such motions. Axes which are used to provide a coordinate system for the face of an area detetctor should not be counted for this data item. The description of each axis should be provided by entries in DIFFRN_DETECTOR_AXIS. ; _name.category_id diffrn_detector _name.object_id number_of_axes _type.purpose Number _type.source Derived _type.container Single _type.contents Integer save_ save__diffrn_detector.number_of_elements _definition.id '_diffrn_detector.number_of_elements' _name.object_id number_of_elements _name.category_id diffrn_detector _definition.class Datum _description.text 'The number of elements a single frame from this detector is composed from.' _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer loop_ _method.purpose _method.expression Evaluation ; with dd as diffrn_detector { el_count = 0 loop dde as diffrn_detector_element { if (dde.detector_id == dd.id) { el_count = el_count + 1 } } dd.number_of_elements = el_count } ; save_ save__diffrn_detector.type _definition.id '_diffrn_detector.type' loop_ _alias.definition_id '_diffrn_detector.make' '_diffrn_detector_type' _definition.update 2015-11-05 _description.text ; The make, model or name of the diffraction radiation detector. ; _name.category_id diffrn_detector _name.object_id make _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_DIFFRN_DETECTOR_AXIS _definition.id DIFFRN_DETECTOR_AXIS _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the DIFFRN_DETECTOR_AXIS category associate axes with detectors. ; _name.category_id DEMO_DIC_HEAD _name.object_id DIFFRN_DETECTOR_AXIS _category.key_id '_diffrn_detector_axis.id' loop_ _category_key.name '_diffrn_detector_axis.detector_id' '_diffrn_detector_axis.axis_id' save_ save__diffrn_detector_axis.axis_id _definition.id '_diffrn_detector_axis.axis_id' _definition.update 2014-07-07 _description.text ; This data item is a pointer to _axis.id in the AXIS category. ; _name.category_id diffrn_detector_axis _name.object_id axis_id _name.linked_item_id '_axis.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_detector_axis.detector_id _definition.id '_diffrn_detector_axis.detector_id' loop_ _alias.definition_id '_diffrn_detector_axis.id' _definition.update 2014-07-07 _description.text ; This data item is a pointer to _diffrn_detector.id in the DIFFRN_DETECTOR category. This item was previously named _diffrn_detector_axis.id which is now a deprecated name. The old name is provided as an alias but should not be used for new work. ; _name.category_id diffrn_detector_axis _name.object_id detector_id _name.linked_item_id '_diffrn_detector.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_DIFFRN_DETECTOR_ELEMENT _definition.id DIFFRN_DETECTOR_ELEMENT _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the DIFFRN_DETECTOR_ELEMENT category record the details about spatial layout and other characteristics of each element of a detector which may have multiple elements. In most cases, giving more detailed information in ARRAY_STRUCTURE_LIST and ARRAY_STRUCTURE_LIST_AXIS is preferable to simply providing the centre of the detector element. ; _name.category_id DEMO_DIC_HEAD _name.object_id DIFFRN_DETECTOR_ELEMENT _category.key_id '_diffrn_detector_element.key' loop_ _category_key.name '_diffrn_detector_element.id' '_diffrn_detector_element.detector_id' save_ save__diffrn_detector_element.detector_id _definition.id '_diffrn_detector_element.detector_id' _definition.update 2014-07-07 _description.text ; A pointer to _diffrn_detector.id in the DIFFRN_DETECTOR category. ; _name.category_id diffrn_detector_element _name.object_id detector_id _name.linked_item_id '_diffrn_detector.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_detector_element.id _definition.id '_diffrn_detector_element.id' _definition.update 2014-07-07 _description.text ; The value of _diffrn_detector_element.id must uniquely identify each element of a detector. ; _name.category_id diffrn_detector_element _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save__diffrn_detector_element.key _definition.id '_diffrn_detector_element.key' _name.object_id key _name.category_id diffrn_detector_element _definition.class Datum _description.text 'This item references a unique entry for the detector element' _type.purpose Key _type.source Derived _type.container Multiple _type.contents Text loop_ _method.purpose _method.expression Evaluation ; _diffrn_detector_element.key = [_diffrn_detector_element.id,_diffrn_detector_element.detector_id] ; save_ save__diffrn_detector_element.reference_center_fast _definition.id '_diffrn_detector_element.reference_center_fast' _definition.update 2014-07-07 _description.text ; The value of _diffrn_detector_element.reference_center_fast is the fast index axis beam center position relative to the detector element face in the units specified in the data item '_diffrn_detector_element.reference_center_units' along the fast axis of the detector from the center of the first pixel to the point at which the Z-axis (which should be colinear with the beam) intersects the face of the detector, if in fact is does. At the time of the measurement all settings of the detector positioner should be at their reference settings. If more than one reference setting has been used the value given whould be representive of the beam center as determined from the ensemble of settings. It is important to note that for measurements in millimetres, the sense of the axis is used, rather than the sign of the pixel-to-pixel increments. ; _name.category_id diffrn_detector_element _name.object_id reference_center_fast _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save__diffrn_detector_element.reference_center_slow _definition.id '_diffrn_detector_element.reference_center_slow' _definition.update 2014-07-07 _description.text ; The value of _diffrn_detector_element.reference_center_slow is the slow index axis beam center position relative to the detector element face in the units specified in the data item '_diffrn_detector_element.reference_center_units' along the slow axis of the detector from the center of the first pixel to the point at which the Z-axis (which should be colinear with the beam) intersects the face of the detector, if in fact is does. At the time of the measurement all settings of the detector positioner should be at their reference settings. If more than one reference setting has been used the value givien whould be representive of the beam center as determined from the ensemble of settings. It is important to note that the sense of the axis is used, rather than the sign of the pixel-to-pixel increments. ; _name.category_id diffrn_detector_element _name.object_id reference_center_slow _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save__diffrn_detector_element.reference_center_units _definition.id '_diffrn_detector_element.reference_center_units' _definition.update 2014-07-07 _description.text ; The value of _diffrn_detector_element.reference_center_units specifies the units in which the values of '_diffrn_detector_element.reference_center_fast' and '_diffrn_detector_element.reference_center_slow' are presented. The default is 'mm' for millimetres. The alternatives are 'pixels' and 'bins'. In all cases the center distances are measured from the center of the first pixel, i.e. in a 2x2 binning, the measuring origin is offset from the centers of the bins by one half pixel towards the first pixel. If 'bins' is specified, the data in '_array_intensities.pixel_fast_bin_size', '_array_intensities.pixel_slow_bin_size', and '_array_intensities.pixel_binning_method' is used to define the binning scheme. ; _name.category_id diffrn_detector_element _name.object_id reference_center_units _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail mm millimetres pixels 'detector pixels' bins 'detector bins' save_ save_diffrn_detector_monolithic _name.object_id diffrn_detector_monolithic _name.category_id DEMO_DIC_HEAD _definition.id diffrn_detector_monolithic _definition.scope Category _definition.class Loop _description.text 'A detector consisting of a single element' _category.key_id '_diffrn_detector_monolithic.id' loop_ _category_key.name '_diffrn_detector_monolithic.id' _category_construct_local.type Filter _category_construct_local.components ['_diffrn_detector.number_of_elements'] _category_construct_local.filter [1] _category_construct_local.new_ids [id] _category_construct_local.integer_filter [1] save_ save__diffrn_detector_monolithic.id _definition.id '_diffrn_detector_monolithic.id' _name.object_id id _name.category_id diffrn_detector_monolithic _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Key _type.source Related _type.container Single _type.contents Text _name.linked_item_id '_diffrn_detector.id' save_ save_diffrn_detector_monolithic_element _name.object_id diffrn_detector_monolithic_element _name.category_id DEMO_DIC_HEAD _definition.id diffrn_detector_monolithic_element _definition.scope Category _definition.class Loop _description.text 'No definition provided' _category_construct_local.components ['_diffrn_detector_element.detector_id' '_diffrn_detector_monolithic.id'] _category_construct_local.type Pullback _category_construct_local.new_ids [key detector_id] _category.key_id '_diffrn_detector_monolithic_element.key' loop_ _category_key.name '_diffrn_detector_monolithic_element.key' save_ save__diffrn_detector_monolithic_element.detector_id _definition.id '_diffrn_detector_monolithic_element.detector_id' _name.object_id detector_id _name.category_id diffrn_detector_monolithic_element _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save__diffrn_detector_monolithic_element.id _definition.id '_diffrn_detector_monolithic_element.id' _name.object_id id _name.category_id diffrn_detector_monolithic_element _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Link _type.source Related _type.container Single _type.contents Code _name.linked_item_id '_diffrn_detector_element.id' save_ save__diffrn_detector_monolithic_element.key _definition.id '_diffrn_detector_monolithic_element.key' _name.object_id key _name.category_id diffrn_detector_monolithic_element _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Key _type.source Derived _type.container Multiple _type.contents Code loop_ _method.purpose _method.expression Evaluation ; _diffrn_detector_monolithic_element.key = [_diffrn_detector_monolithic_element.id,_diffrn_detector_monolithic_element.detector_id] ; save_ save_DIFFRN_MEASUREMENT _definition.id DIFFRN_MEASUREMENT _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the DIFFRN_MEASUREMENT category record details about the device used to orient and/or position the crystal during data measurement and the manner in which the diffraction data were measured. ; _name.category_id DEMO_DIC_HEAD _name.object_id DIFFRN_MEASUREMENT _category.key_id '_diffrn_measurement.key' loop_ _category_key.name '_diffrn_measurement.device' '_diffrn_measurement.diffrn_id' '_diffrn_measurement.id' save_ save__diffrn_measurement.device _definition.id '_diffrn_measurement.device' loop_ _alias.definition_id '_diffrn_measurement.device_class' '_diffrn_measurement_device' '_diffrn.measurement_device_class' _definition.update 2015-11-05 _description.text ; Type of goniometer device used to mount and orient the specimen. ; _name.category_id diffrn_measurement _name.object_id device_class _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'three-circle diffractometer' 'four-circle diffractometer' '\k-geometry diffractometer' 'oscillation camera' 'precession camera' save_ save__diffrn_measurement.device_type _definition.id '_diffrn_measurement.device_type' loop_ _alias.definition_id '_diffrn_measurement.device_make' '_diffrn_measurement_device_type' '_diffrn.measurement_device_make' _definition.update 2015-11-05 _description.text ; The make, model or name of the goniometer device used. ; _name.category_id diffrn_measurement _name.object_id device_make _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Supper model q' 'Huber model r' 'Enraf-Nonius model s' home-made save_ save__diffrn_measurement.diffrn_id _definition.id '_diffrn_measurement.diffrn_id' _definition.update 2014-07-07 _description.text ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; _name.category_id diffrn_measurement _name.object_id diffrn_id _name.linked_item_id '_diffrn.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_measurement.id _definition.id '_diffrn_measurement.id' _definition.update 2014-07-07 _description.text ; The value of _diffrn_measurement.id must uniquely identify the set of mechanical characteristics of the device used to orient and/or position the sample used during the collection of each diffraction data set. If the value of _diffrn_measurement.id is not given, it is implicitly equal to the value of _diffrn_measurement.diffrn_id. Either _diffrn_measurement.device or _diffrn_measurement.id may be used to link to other categories. If the experimental setup admits multiple devices, then _diffrn_measurement.id is used to provide a unique link. ; _name.category_id diffrn_measurement _name.object_id id _name.linked_item_id '_diffrn_measurement.diffrn_id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_measurement.number_of_axes _definition.id '_diffrn_measurement.number_of_axes' _definition.update 2014-07-07 _description.text ; The value of _diffrn_measurement.number_of_axes gives the number of axes of the positioner for the goniometer or other sample orientation or positioning device identified by _diffrn_measurement.id. The description of the axes should be provided by entries in DIFFRN_MEASUREMENT_AXIS. ; _name.category_id diffrn_measurement _name.object_id number_of_axes _type.purpose Number _type.source Derived _type.container Single _type.contents Count save_ save__diffrn_measurement.sample_detector_distance _definition.id '_diffrn_measurement.sample_detector_distance' _definition.update 2014-07-07 _description.text ; The value of _diffrn_measurement.sample_detector_distance gives the unsigned distance in millimetres from the sample to the detector along the beam. ; _name.category_id diffrn_measurement _name.object_id sample_detector_distance _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code millimetres save_ save__diffrn_measurement.sample_detector_voffset _definition.id '_diffrn_measurement.sample_detector_voffset' _definition.update 2014-07-07 _description.text ; The value of _diffrn_measurement.sample_detector_voffset gives the signed distance in millimetres in the vertical direction (positive for up) from the center of the beam to the center of the detector. ; _name.category_id diffrn_measurement _name.object_id sample_detector_voffset _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code millimetres save_ save_DIFFRN_MEASUREMENT_AXIS _definition.id DIFFRN_MEASUREMENT_AXIS _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the DIFFRN_MEASUREMENT_AXIS category associate axes with goniometers. ; _name.category_id DEMO_DIC_HEAD _name.object_id DIFFRN_MEASUREMENT_AXIS _category.key_id '_diffrn_measurement_axis.key' loop_ _category_key.name '_diffrn_measurement_axis.measurement_device' '_diffrn_measurement_axis.measurement_id' '_diffrn_measurement_axis.axis_id' save_ save__diffrn_measurement_axis.axis_id _definition.id '_diffrn_measurement_axis.axis_id' _definition.update 2014-07-07 _description.text ; This data item is a pointer to _axis.id in the AXIS category. ; _name.category_id diffrn_measurement_axis _name.object_id axis_id _name.linked_item_id '_axis.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_measurement_axis.measurement_device _definition.id '_diffrn_measurement_axis.measurement_device' _definition.update 2014-07-07 _description.text ; This data item is a pointer to _diffrn_measurement.device in the DIFFRN_MEASUREMENT category. ; _name.category_id diffrn_measurement_axis _name.object_id measurement_device _name.linked_item_id '_diffrn_measurement.device' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_measurement_axis.measurement_id _definition.id '_diffrn_measurement_axis.measurement_id' loop_ _alias.definition_id '_diffrn_measurement_axis.id' _definition.update 2014-07-07 _description.text ; This data item is a pointer to _diffrn_measurement.id in the DIFFRN_MEASUREMENT category. This item was previously named _diffrn_measurement_axis.id, which is now a deprecated name. The old name is provided as an alias but should not be used for new work. ; _name.category_id diffrn_measurement_axis _name.object_id measurement_id _name.linked_item_id '_diffrn_measurement.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_DIFFRN_RADIATION _definition.id DIFFRN_RADIATION _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the DIFFRN_RADIATION category describe the radiation used for measuring diffraction intensities, its collimation and monochromatization before the sample. Post-sample treatment of the beam is described by data items in the DIFFRN_DETECTOR category. ; _name.category_id DEMO_DIC_HEAD _name.object_id DIFFRN_RADIATION _category.key_id '_diffrn_radiation.diffrn_id' loop_ _category_key.name '_diffrn_radiation.diffrn_id' save_ save__diffrn_radiation.diffrn_id _definition.id '_diffrn_radiation.diffrn_id' _definition.update 2014-07-07 _description.text ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; _name.category_id diffrn_radiation _name.object_id diffrn_id _name.linked_item_id '_diffrn.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_radiation.div_x_source _definition.id '_diffrn_radiation.div_x_source' _definition.update 2014-07-07 _description.text ; Beam crossfire in degrees parallel to the laboratory X axis (see AXIS category). This is a characteristic of the X-ray beam as it illuminates the sample (or specimen) after all monochromation and collimation. This is the standard uncertainty (e.s.d.) of the directions of photons in the XZ plane around the mean source beam direction. Note that for some synchrotrons this value is specified in milliradians, in which case a conversion is needed. To convert a value in milliradians to a value in degrees, multiply by 0.180 and divide by \p. ; _name.category_id diffrn_radiation _name.object_id div_x_source _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code degrees save_ save__diffrn_radiation.div_x_y_source _definition.id '_diffrn_radiation.div_x_y_source' _definition.update 2014-07-07 _description.text ; Beam crossfire correlation degrees^2^ between the crossfire laboratory X-axis component and the crossfire laboratory Y-axis component (see AXIS category). This is a characteristic of the X-ray beam as it illuminates the sample (or specimen) after all monochromation and collimation. This is the mean of the products of the deviations of the direction of each photon in XZ plane times the deviations of the direction of the same photon in the YZ plane around the mean source beam direction. This will be zero for uncorrelated crossfire. Note that some synchrotrons, this value is specified in milliradians^2^, in which case a conversion would be needed. To go from a value in milliradians^2^ to a value in degrees^2^, multiply by 0.180^2^ and divide by \p^2^. ; _name.category_id diffrn_radiation _name.object_id div_x_y_source _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code degrees_squared save_ save__diffrn_radiation.div_y_source _definition.id '_diffrn_radiation.div_y_source' _definition.update 2014-07-07 _description.text ; Beam crossfire in degrees parallel to the laboratory Y axis (see AXIS category). This is a characteristic of the X-ray beam as it illuminates the sample (or specimen) after all monochromation and collimation. This is the standard uncertainty (e.s.d.) of the directions of photons in the YZ plane around the mean source beam direction. Note that for some synchrotrons this value is specified in milliradians, in which case a conversion is needed. To convert a value in milliradians to a value in degrees, multiply by 0.180 and divide by \p. ; _name.category_id diffrn_radiation _name.object_id div_y_source _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code degrees save_ save__diffrn_radiation.polarisn_norm_esd _definition.id '_diffrn_radiation.polarisn_norm_esd' loop_ _alias.definition_id '_diffrn_radiation.polarisn_norm_su' _definition.update 2014-07-30 _description.text ; The standard uncertainty (esd) of _diffrn_radiation.polarisn_norm, the angle in degrees, as viewed from the specimen, between the perpendicular component of the polarization and the diffraction plane. See _diffrn_radiation_polarisn_ratio. ; _name.category_id diffrn_radiation _name.object_id polarisn_norm_su _name.linked_item_id '_diffrn_radiation.polarisn_norm' _type.purpose SU _type.source Related _type.container Single _type.contents Real _units.code degrees save_ save__diffrn_radiation.polarisn_ratio_esd _definition.id '_diffrn_radiation.polarisn_ratio_esd' loop_ _alias.definition_id '_diffrn_radiation.polarisn_ratio_su' '_diffrn_radiation_polarisn_ratio_esd' _definition.update 2014-07-30 _description.text ; The standard uncertainty (esd) of _diffrn_radiation.polarisn_ratio, the polarization ratio of the diffraction beam incident on the crystal. ; _name.category_id diffrn_radiation _name.object_id polarisn_ratio_esd _name.linked_item_id '_diffrn_radiation.polarisn_ratio' _type.purpose SU _type.source Related _type.container Single _type.contents Real save_ save__diffrn_radiation.polarizn_source_norm _definition.id '_diffrn_radiation.polarizn_source_norm' _definition.update 2014-07-07 _description.text ; The angle in degrees, as viewed from the specimen, between the normal to the polarization plane and the laboratory Y axis as defined in the AXIS category. Note that this is the angle of polarization of the source photons, either directly from a synchrotron beamline or from a monochromater. This differs from the value of _diffrn_radiation.polarisn_norm in that _diffrn_radiation.polarisn_norm refers to polarization relative to the diffraction plane rather than to the laboratory axis system. In the case of an unpolarized beam, or a beam with true circular polarization, in which no single plane of polarization can be determined, the plane should be taken as the XZ plane and the angle as 0. See _diffrn_radiation.polarizn_source_ratio. ; _name.category_id diffrn_radiation _name.object_id polarizn_source_norm _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code degrees save_ save__diffrn_radiation.polarizn_source_norm_esd _definition.id '_diffrn_radiation.polarizn_source_norm_esd' loop_ _alias.definition_id '_diffrn_radiation.polarizn_source_norm_su' _definition.update 2014-07-30 _description.text ; The standard uncertainty (esd) of _diffrn_radiation.polarizn_source_norm, the angle in degrees, as viewed from the specimen, between the normal to the polarization plane and the laboratory Y axis as defined in the AXIS category. ; _name.category_id diffrn_radiation _name.object_id polarizn_source_norm_su _name.linked_item_id '_diffrn_radiation.polarizn_source_norm' _type.purpose SU _type.source Related _type.container Single _type.contents Real _units.code degrees save_ save__diffrn_radiation.polarizn_source_ratio _definition.id '_diffrn_radiation.polarizn_source_ratio' _definition.update 2014-07-07 _description.text ; (Ip-In)/(Ip+In), where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization and In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization. In the case of an unpolarized beam, or a beam with true circular polarization, in which no single plane of polarization can be determined, the plane is to be taken as the XZ plane and the normal is parallel to the Y axis. Thus, if there was complete polarization in the plane of polarization, the value of _diffrn_radiation.polarizn_source_ratio would be 1, and for an unpolarized beam _diffrn_radiation.polarizn_source_ratio would have a value of 0. If the X axis has been chosen to lie in the plane of polarization, this definition will agree with the definition of 'MONOCHROMATOR' in the Denzo glossary, and values of near 1 should be expected for a bending-magnet source. However, if the X axis were perpendicular to the polarization plane (not a common choice), then the Denzo value would be the negative of _diffrn_radiation.polarizn_source_ratio. See http://www.hkl-xray.com for information on Denzo and Otwinowski & Minor (1997). This differs both in the choice of ratio and choice of orientation from _diffrn_radiation.polarisn_ratio, which, unlike _diffrn_radiation.polarizn_source_ratio, is unbounded. Reference: Otwinowski, Z. & Minor, W. (1997). 'Processing of X-ray diffraction data collected in oscillation mode.' Methods Enzymol. 276, 307-326. ; _name.category_id diffrn_radiation _name.object_id polarizn_source_ratio _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save__diffrn_radiation.polarizn_source_ratio_esd _definition.id '_diffrn_radiation.polarizn_source_ratio_esd' loop_ _alias.definition_id '_diffrn_radiation.polarizn_source_ratio_su' _definition.update 2014-07-30 _description.text ; Standard uncertainty (esd)of _diffrn_radiation.polarizn_source_ratio, (Ip-In)/(Ip+In), where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization and In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization. ; _name.category_id diffrn_radiation _name.object_id polarizn_source_ratio_su _name.linked_item_id '_diffrn_radiation.polarizn_source_ratio' _type.purpose SU _type.source Related _type.container Single _type.contents Real save_ save__diffrn_radiation.polarizn_Stokes_I _definition.id '_diffrn_radiation.polarizn_Stokes_I' _definition.update 2014-07-07 _description.text ; Ip+In+Inp, where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization, In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and Inp is the intensity (amplitude squared) of the non- polarized (incoherent) electric vector. This is an average or other representative sample of the scan. This is the first of the Stokes polarization parameters, I, Q, U, V (also known as I, M, C, S). See H. H. Berry, G. Gabrielse, A. E. Livingston (1977), "Measurement of the Stokes parameters of Light", Applied Optics, 16:12, 3200 -- 3205. If the absolute intensity is not known, the value 1. is assumed for I, and all 4 Stokes parameters are dimensionless. When the absolute intensity is known, all 4 Stokes parameters are in units of Watts per square meter. Note that, if the polarized intensity Ip+In is required, (Ip+In)^2 is the sum of Q^2+U^2+V^2. ; _name.category_id diffrn_radiation _name.object_id polarizn_Stokes_I _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 1.0 save_ save__diffrn_radiation.polarizn_Stokes_I_esd _definition.id '_diffrn_radiation.polarizn_Stokes_I_esd' loop_ _alias.definition_id '_diffrn_radiation.polarizn_Stokes_I_su' _definition.update 2014-07-30 _description.text ; The standard uncertainty (esd)i of _diffrn_radiation.polarizn_Stokes_I, Ip+In+Inp, where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization, In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and Inp is the intensity (amplitude squared) of the non- polarized (incoherent) electric vector. ; _name.category_id diffrn_radiation _name.object_id polarizn_Stokes_I_su _name.linked_item_id '_diffrn_radiation.polarizn_Stokes_I' _type.purpose SU _type.source Related _type.container Single _type.contents Real save_ save__diffrn_radiation.polarizn_Stokes_Q _definition.id '_diffrn_radiation.polarizn_Stokes_Q' _definition.update 2014-07-07 _description.text ; (Ip-In)*cos(2*theta), where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization, In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and theta is the angle as viewed from the specimen, between the normal to the polarization plane and the laboratory Y axis as defined in the AXIS category. This is an average or other representative sample of the scan. This is the second of the Stokes polarization parameters, I, Q, U, V (also known as I, M, C, S). See H. H. Berry, G. Gabrielse, A. E. Livingston (1977), "Measurement of the Stokes parameters of Light", Applied Optics, 16:12, 3200 -- 3205. If the absolute intensity is not known, the value 1. is assumed for I, and all 4 Stokes parameters are dimensionless. When the absolute intensity is known, all 4 Stokes parameters are in units of Watts per square meter. ; _name.category_id diffrn_radiation _name.object_id polarizn_Stokes_Q _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save__diffrn_radiation.polarizn_Stokes_Q_esd _definition.id '_diffrn_radiation.polarizn_Stokes_Q_esd' loop_ _alias.definition_id '_diffrn_radiation.polarizn_Stokes_Q_su' _definition.update 2014-07-30 _description.text ; The standard uncertainty (esd) of _diffrn_radiation.polarizn_Stokes_Q, (Ip-In)*cos(2*theta), where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization, In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and theta is the angle as viewed from the specimen, between the normal to the polarization plane and the laboratory Y axis as defined in the AXIS category. ; _name.category_id diffrn_radiation _name.object_id polarizn_Stokes_Q_su _name.linked_item_id '_diffrn_radiation.polarizn_Stokes_Q' _type.purpose SU _type.source Related _type.container Single _type.contents Real save_ save__diffrn_radiation.polarizn_Stokes_U _definition.id '_diffrn_radiation.polarizn_Stokes_U' _definition.update 2014-07-07 _description.text ; (Ip-In)*sin(2*theta), where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization, In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and theta is the angle as viewed from the specimen, between the normal to the polarization plane and the laboratory Y axis as defined in the AXIS category. This is an average or other representative sample of the scan. This is the third of the Stokes polarization parameters, I, Q, U, V (also known as I, M, C, S). See H. H. Berry, G. Gabrielse, A. E. Livingston (1977), "Measurement of the Stokes parameters of Light", Applied Optics, 16:12, 3200 -- 3205. If the absolute intensity is not known, the value 1. is assumed for I, and all 4 Stokes parameters are dimensionless. When the absolute intensity is known, all 4 Stokes parameters are in units of Watts per square meter. ; _name.category_id diffrn_radiation _name.object_id polarizn_Stokes_U _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save__diffrn_radiation.polarizn_Stokes_U_esd _definition.id '_diffrn_radiation.polarizn_Stokes_U_esd' loop_ _alias.definition_id '_diffrn_radiation.polarizn_Stokes_U_su' _definition.update 2014-07-30 _description.text ; The standard uncertainty (esd) _diffrn_radiation.polarizn_Stokes_U, (Ip-In)*sin(2*theta), where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization, In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and theta is the angle as viewed from the specimen, between the normal to the polarization plane and the laboratory Y axis as defined in the AXIS category. ; _name.category_id diffrn_radiation _name.object_id polarizn_Stokes_U_su _name.linked_item_id '_diffrn_radiation.polarizn_Stokes_U' _type.purpose SU _type.source Related _type.container Single _type.contents Real save_ save__diffrn_radiation.polarizn_Stokes_V _definition.id '_diffrn_radiation.polarizn_Stokes_V' _definition.update 2014-07-07 _description.text ; +/-2*sqrt(IpIn), with a + sign for right-handed circular polarization, where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization and In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and theta is the angle as viewed from the specimen, between the normal to the polarization plane and the laboratory Y axis as defined in the AXIS category. This is an average or other representative sample of the scan. This is the fourth of the Stokes polarization parameters, I, Q, U, V (also known as I, M, C, S). See H. H. Berry, G. Gabrielse, A. E. Livingston (1977), "Measurement of the Stokes parameters of Light", Applied Optics, 16:12, 3200 -- 3205. If the absolute intensity is not known, the value 1. is assumed for I, and all 4 Stokes parameters are dimensionless. When the absolute intensity is known, all 4 Stokes parameters are in units of Watts per square meter. ; _name.category_id diffrn_radiation _name.object_id polarizn_Stokes_V _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save__diffrn_radiation.polarizn_Stokes_V_esd _definition.id '_diffrn_radiation.polarizn_Stokes_V_esd' loop_ _alias.definition_id '_diffrn_radiation.polarizn_Stokes_V_su' _definition.update 2014-07-30 _description.text ; Standard uncertainty (esd) _diffrn_radiation.polarizn_Stokes_V, +/-2*sqrt(IpIn), with a + sign for right-handed circular polarization, where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization and In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and theta is the angle as viewed from the specimen, between the normal to the polarization plane and the laboratory Y axis as defined in the AXIS category. ; _name.category_id diffrn_radiation _name.object_id polarizn_Stokes_V_su _name.linked_item_id '_diffrn_radiation.polarizn_Stokes_V' _type.purpose SU _type.source Related _type.container Single _type.contents Real save_ save_DIFFRN_RADIATION_WAVELENGTH _definition.id DIFFRN_RADIATION_WAVELENGTH _definition.scope Category _definition.class Loop _description.text ; This category describes the wavelengths that are incident on the sample ; _name.category_id DEMO_DIC_HEAD _name.object_id DIFFRN_RADIATION_WAVELENGTH _category.key_id '_diffrn_radiation_wavelength.id' loop_ _category_key.name '_diffrn_radiation_wavelength.id' save_ save__diffrn_radiation_wavelength.id _description.text ; The code identifying each value of _diffrn_radiation_wavelength.wavelength. Items in the DIFFRN_RADIATION_WAVELENGTH category are looped when multiple wavelengths are used. This code is used to link with the DIFFRN_REFLN category. The _diffrn_refln.wavelength_id codes must match one of the codes defined in this category. ; _definition.id '_diffrn_radiation_wavelength.id' _name.category_id diffrn_radiation_wavelength _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save__diffrn_radiation_wavelength.wavelength _description.text ' The radiation wavelength in angstroms.' _definition.id '_diffrn_radiation_wavelength.wavelength' _name.category_id diffrn_radiation_wavelength _name.object_id wavelength _type.contents Real _type.container Single save_ save__diffrn_radiation_wavelength.wt _description.text ; The relative weight of a wavelength identified by the code _diffrn_radiation_wavelength.id in the list of wavelengths. ; _definition.id '_diffrn_radiation_wavelength.wt' _name.category_id diffrn_radiation_wavelength _name.object_id wt _type.contents Real _type.container Single save_ save_DIFFRN_REFLN _definition.id DIFFRN_REFLN _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; This category redefinition has been added to extend the key of the standard DIFFRN_REFLN category. Data items in the DIFFRN_REFLN category record details about the intensities in the diffraction data set identified by _diffrn_refln.diffrn_id. The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in the particular diffraction data set identified by _diffrn_reflns.diffrn_id and _diffrn_refln.frame_id ; _name.category_id DEMO_DIC_HEAD _name.object_id DIFFRN_REFLN _category.key_id '_diffrn_refln.key' loop_ _category_key.name '_diffrn_refln.diffrn_id' '_diffrn_refln.id' '_diffrn_refln.frame_id' save_ save__diffrn_refln.diffrn_id _definition.id '_diffrn_refln.diffrn_id' _definition.update 2014-07-07 _description.text ; This item is a placeholder for the definition in the PDBx/mmCIF dictionary. ; _name.category_id diffrn_refln _name.object_id diffrn_id _name.linked_item_id '_unknown_at_this_stage' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_refln.frame_id _definition.id '_diffrn_refln.frame_id' _definition.update 2014-07-07 _description.text ; This item is a pointer to _diffrn_data_frame.id in the DIFFRN_DATA_FRAME category. ; _name.category_id diffrn_refln _name.object_id frame_id _name.linked_item_id '_diffrn_data_frame.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_refln.id _definition.id '_diffrn_refln.id' _definition.update 2014-07-07 _description.text ; This item is a placeholder for the definition in the PDBx/mmCIF dictionary. ; _name.category_id diffrn_refln _name.object_id id _name.linked_item_id '_unknown_at_this_stage' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_refln.variant _definition.id '_diffrn_refln.variant' _definition.update 2014-07-07 _description.text ; The value of _diffrn_refln.variant gives the variant to which the given DIFFRN_REFLN row is related. If this value is not given, the variant is assumed to the default null variant. This item is a pointer to _variant.variant in the VARIANT category. ; _name.category_id diffrn_refln _name.object_id variant _name.linked_item_id '_variant.variant' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_DIFFRN_SCAN _definition.id DIFFRN_SCAN _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the DIFFRN_SCAN category describe the parameters of one or more scans, relating axis positions to frames. ; _name.category_id DEMO_DIC_HEAD _name.object_id DIFFRN_SCAN _category.key_id '_diffrn_scan.id' loop_ _category_key.name '_diffrn_scan.id' save_ save__diffrn_scan.date_end _definition.id '_diffrn_scan.date_end' _definition.update 2014-07-07 _description.text ; The date and time of the end of the scan. Note that this may be an estimate generated during the scan, before the precise time of the end of the scan is known. ; _name.category_id diffrn_scan _name.object_id date_end _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save__diffrn_scan.date_start _definition.id '_diffrn_scan.date_start' _definition.update 2014-07-07 _description.text ; The date and time of the start of the scan. ; _name.category_id diffrn_scan _name.object_id date_start _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save__diffrn_scan.frame_id_end _definition.id '_diffrn_scan.frame_id_end' _definition.update 2014-07-07 _description.text ; The value of this data item is the identifier of the last frame in the scan. This item is a pointer to _diffrn_data_frame.id in the DIFFRN_DATA_FRAME category. ; _name.category_id diffrn_scan _name.object_id frame_id_end _name.linked_item_id '_diffrn_data_frame.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_scan.frame_id_start _definition.id '_diffrn_scan.frame_id_start' _definition.update 2014-07-07 _description.text ; The value of this data item is the identifier of the first frame in the scan. This item is a pointer to _diffrn_data_frame.id in the DIFFRN_DATA_FRAME category. ; _name.category_id diffrn_scan _name.object_id frame_id_start _name.linked_item_id '_diffrn_data_frame.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code loop_ _method.purpose _method.expression Evaluation ; with ds as diffrn_scan loop dsf as diffrn_scan_frame { if (dsf.scan_id == ds.id and dsf.frame_number == 1) { ds.frame_id_start = dsf.frame_id } } ; save_ save__diffrn_scan.frames _definition.id '_diffrn_scan.frames' _definition.update 2014-07-07 _description.text ; The value is the number of frames in the scan. ; _name.category_id diffrn_scan _name.object_id frames _type.purpose Number _type.source Derived _type.container Single _type.contents Count save_ save__diffrn_scan.id _definition.id '_diffrn_scan.id' _definition.update 2014-07-07 _description.text ; The value of _diffrn_scan.id uniquely identifies each scan. The identifier is used to tie together all the information about the scan. ; _name.category_id diffrn_scan _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save__diffrn_scan.integration_time _definition.id '_diffrn_scan.integration_time' _definition.update 2014-07-07 _description.text ; Approximate average time in seconds to integrate each step of the scan. The precise time for integration of each particular step must be provided in _diffrn_scan_frame.integration_time, even if all steps have the same integration time. ; _name.category_id diffrn_scan _name.object_id integration_time _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code seconds save_ save__diffrn_scan.number_of_detectors _definition.id '_diffrn_scan.number_of_detectors' _name.object_id number_of_detectors _name.category_id diffrn_scan _definition.class Datum _description.text 'The number of detectors used in this scan' _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer loop_ _method.purpose _method.expression Evaluation ; det_count = 0 loop dd as diffrn_detector { det_count = det_count + 1 } _diffrn_scan.number_of_detectors = det_count ; save_ save__diffrn_scan.number_of_scanned_axes _definition.id '_diffrn_scan.number_of_scanned_axes' _name.object_id number_of_scanned_axes _name.category_id diffrn_scan _definition.class Datum _description.text 'The number of axes simultaneously moved while scanning' _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer loop_ _method.purpose _method.expression Evaluation ; with ds as diffrn_scan axis_count = 0 loop dsa as diffrn_scan_axis { if (dsa.scan_id != ds.id) continue aincr = dsa.angle_increment dincr = dsa.displacement_increment if ((aincr != 0) or (dincr != 0)) { axis_count = axis_count + 1 } } ds.number_of_scanned_axes = axis_count ; save_ save__diffrn_scan.time_period _definition.id '_diffrn_scan.time_period' _definition.update 2014-07-07 _description.text ; Approximate average time in seconds between the start of each step of the scan. The precise start-to-start time increment of each particular step may be provided in _diffrn_scan_frame.time_period. ; _name.category_id diffrn_scan _name.object_id time_period _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code seconds save_ save__diffrn_scan.time_rstrt_incr _definition.id '_diffrn_scan.time_rstrt_incr' _definition.update 2014-07-07 _description.text ; Approximate average time in seconds between the end of integration of each step of the scan than the start of integration of the next step. In general, this will agree with _diffrn_scan_frame.time_rstrt_incr. The sum of the values of _diffrn_scan_frame.integration_time and _diffrn_scan_frame.time_rstrt_incr is the time from the start of integration of one frame and the start of integration for the next frame and should equal the value of _diffrn_scan_frame.time_period for this frame. If the individual frame values vary, then the value of _diffrn_scan.time_rstrt_incr will be representative of the ensemble of values of _diffrn_scan_frame_axis.time_rstrt_incr (e.g. the mean). ; _name.category_id diffrn_scan _name.object_id time_rstrt_incr _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code seconds save_ save_DIFFRN_SCAN_AXIS _definition.id DIFFRN_SCAN_AXIS _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; items in the DIFFRN_SCAN_AXIS category describe the settings of for particular scans. Unspecified axes are assumed to be at zero points. ; _name.category_id DEMO_DIC_HEAD _name.object_id DIFFRN_SCAN_AXIS _category.key_id '_diffrn_scan_axis.key' loop_ _category_key.name '_diffrn_scan_axis.scan_id' '_diffrn_scan_axis.axis_id' save_ save__diffrn_scan_axis.angle_increment _definition.id '_diffrn_scan_axis.angle_increment' _definition.update 2014-07-07 _description.text ; The increment for each step for the specified axis in degrees. In general, this will agree with _diffrn_scan_frame_axis.angle_increment. The sum of the values of _diffrn_scan_frame_axis.angle and _diffrn_scan_frame_axis.angle_increment is the angular setting of the axis at the end of the integration time for a given frame. If the individual frame values vary, then the value of _diffrn_scan_axis.angle_increment will be representative of the ensemble of values of _diffrn_scan_frame_axis.angle_increment (e.g. the mean). ; _name.category_id diffrn_scan_axis _name.object_id angle_increment _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code degrees save_ save__diffrn_scan_axis.angle_range _definition.id '_diffrn_scan_axis.angle_range' _definition.update 2014-07-07 _description.text ; The range from the starting position for the specified axis. ; _name.category_id diffrn_scan_axis _name.object_id angle_range _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code degrees save_ save__diffrn_scan_axis.angle_rstrt_incr _definition.id '_diffrn_scan_axis.angle_rstrt_incr' _definition.update 2014-07-07 _description.text ; The increment after each step for the specified axis in degrees. In general, this will agree with _diffrn_scan_frame_axis.angle_rstrt_incr. The sum of the values of _diffrn_scan_frame_axis.angle, _diffrn_scan_frame_axis.angle_increment and _diffrn_scan_frame_axis.angle_rstrt_incr is the angular setting of the axis at the start of the integration time for the next frame relative to a given frame and should equal _diffrn_scan_frame_axis.angle for this next frame. If the individual frame values vary, then the value of _diffrn_scan_axis.angle_rstrt_incr will be representative of the ensemble of values of _diffrn_scan_frame_axis.angle_rstrt_incr (e.g. the mean). ; _name.category_id diffrn_scan_axis _name.object_id angle_rstrt_incr _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code degrees save_ save__diffrn_scan_axis.angle_start _definition.id '_diffrn_scan_axis.angle_start' _definition.update 2014-07-07 _description.text ; The starting position for the specified axis in degrees. ; _name.category_id diffrn_scan_axis _name.object_id angle_start _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code degrees save_ save__diffrn_scan_axis.axis_id _definition.id '_diffrn_scan_axis.axis_id' _definition.update 2014-07-07 _description.text ; The value of this data item is the identifier of one of the axes for the scan for which settings are being specified. Multiple axes may be specified for the same value of _diffrn_scan.id. This item is a pointer to _axis.id in the AXIS category. ; _name.category_id diffrn_scan_axis _name.object_id axis_id _name.linked_item_id '_axis.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_scan_axis.displacement_increment _definition.id '_diffrn_scan_axis.displacement_increment' _definition.update 2014-07-07 _description.text ; The increment for each step for the specified axis in millimetres. In general, this will agree with _diffrn_scan_frame_axis.displacement_increment. The sum of the values of _diffrn_scan_frame_axis.displacement and _diffrn_scan_frame_axis.displacement_increment is the angular setting of the axis at the end of the integration time for a given frame. If the individual frame values vary, then the value of _diffrn_scan_axis.displacement_increment will be representative of the ensemble of values of _diffrn_scan_frame_axis.displacement_increment (e.g. the mean). ; _name.category_id diffrn_scan_axis _name.object_id displacement_increment _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code millimetres save_ save__diffrn_scan_axis.displacement_range _definition.id '_diffrn_scan_axis.displacement_range' _definition.update 2014-07-07 _description.text ; The range from the starting position for the specified axis. ; _name.category_id diffrn_scan_axis _name.object_id displacement_range _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code millimetres save_ save__diffrn_scan_axis.displacement_rstrt_incr _definition.id '_diffrn_scan_axis.displacement_rstrt_incr' _definition.update 2014-07-07 _description.text ; The increment for each step for the specified axis in millimetres. In general, this will agree with _diffrn_scan_frame_axis.displacement_rstrt_incr. The sum of the values of _diffrn_scan_frame_axis.displacement, _diffrn_scan_frame_axis.displacement_increment and _diffrn_scan_frame_axis.displacement_rstrt_incr is the angular setting of the axis at the start of the integration time for the next frame relative to a given frame and should equal _diffrn_scan_frame_axis.displacement for this next frame. If the individual frame values vary, then the value of _diffrn_scan_axis.displacement_rstrt_incr will be representative of the ensemble of values of _diffrn_scan_frame_axis.displacement_rstrt_incr (e.g. the mean). ; _name.category_id diffrn_scan_axis _name.object_id displacement_rstrt_incr _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code millimetres save_ save__diffrn_scan_axis.displacement_start _definition.id '_diffrn_scan_axis.displacement_start' _definition.update 2014-07-07 _description.text ; The starting position for the specified axis in millimetres. ; _name.category_id diffrn_scan_axis _name.object_id displacement_start _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code millimetres save_ save__diffrn_scan_axis.key _definition.id '_diffrn_scan_axis.key' _definition.update 2015-11-17 _description.text ; The value of this data item is a unique identifier for this category ; _name.category_id diffrn_scan_axis _name.object_id key _type.purpose Link _type.source Related _type.container Single _type.contents Code loop_ _method.purpose _method.expression Evaluation ; _diffrn_scan_axis.key = [_diffrn_scan_axis.scan_id,_diffrn_scan_axis.axis_id] ; save_ save__diffrn_scan_axis.reference_angle _definition.id '_diffrn_scan_axis.reference_angle' _definition.update 2014-07-07 _description.text ; The setting of the specified axis in degrees against which measurements of the reference beam center and reference detector distance should be made. In general, this will agree with _diffrn_scan_frame_axis.reference_angle. If the individual frame values vary, then the value of _diffrn_scan_axis.reference_angle will be representative of the ensemble of values of _diffrn_scan_frame_axis.reference_angle (e.g. the mean). ; _name.category_id diffrn_scan_axis _name.object_id reference_angle _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code degrees save_ save__diffrn_scan_axis.reference_displacement _definition.id '_diffrn_scan_axis.reference_displacement' _definition.update 2014-07-07 _description.text ; The setting of the specified axis in millimetres against which measurements of the reference beam center and reference detector distance should be made. In general, this will agree with _diffrn_scan_frame_axis.reference_displacement. If the individual frame values vary, then the value of _diffrn_scan_axis.reference_displacement will be representative of the ensemble of values of _diffrn_scan_frame_axis.reference_displacement (e.g. the mean). ; _name.category_id diffrn_scan_axis _name.object_id reference_displacement _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code millimetres save_ save__diffrn_scan_axis.scan_id _definition.id '_diffrn_scan_axis.scan_id' _definition.update 2014-07-07 _description.text ; The value of this data item is the identifier of the scan for which axis settings are being specified. Multiple axes may be specified for the same value of _diffrn_scan.id. This item is a pointer to _diffrn_scan.id in the DIFFRN_SCAN category. ; _name.category_id diffrn_scan_axis _name.object_id scan_id _name.linked_item_id '_diffrn_scan.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_DIFFRN_SCAN_FRAME _definition.id DIFFRN_SCAN_FRAME _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the DIFFRN_SCAN_FRAME category describe the relationships of particular frames to scans. ; _name.category_id DEMO_DIC_HEAD _name.object_id DIFFRN_SCAN_FRAME _category.key_id '_diffrn_scan_frame.key' loop_ _category_key.name '_diffrn_scan_frame.scan_id' '_diffrn_scan_frame.frame_id' loop_ _method.purpose _method.expression Evaluation ; with dssf as diffrn_scan_simple_frames diffrn_scan_frame (.scan_id = dssf.scan_id, .frame_id = dssf.frame_id, .frame_number = dssf.frame_number ) ; save_ save__diffrn_scan_frame.date _definition.id '_diffrn_scan_frame.date' _definition.update 2014-07-07 _description.text ; The date and time of the start of the frame being scanned. ; _name.category_id diffrn_scan_frame _name.object_id date _type.purpose Encode _type.source Recorded _type.container Single _type.contents Date save_ save__diffrn_scan_frame.frame_id _definition.id '_diffrn_scan_frame.frame_id' _definition.update 2014-07-07 _description.text ; The value of this data item is the identifier of the frame being examined. This item is a pointer to _diffrn_data_frame.id in the DIFFRN_DATA_FRAME category. ; _name.category_id diffrn_scan_frame _name.object_id frame_id _name.linked_item_id '_diffrn_data_frame.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_scan_frame.frame_number _definition.id '_diffrn_scan_frame.frame_number' _definition.update 2014-07-07 _description.text ; The value of this data item is the number of the frame within the scan, starting with 1. It is not necessarily the same as the value of _diffrn_scan_frame.frame_id, but it may be. ; _name.category_id diffrn_scan_frame _name.object_id frame_number _type.purpose Number _type.source Derived _type.container Single _type.contents Count _enumeration.range 1: save_ save__diffrn_scan_frame.integration_time _definition.id '_diffrn_scan_frame.integration_time' _definition.update 2014-07-07 _description.text ; The time in seconds to integrate this step of the scan. This should be the precise time of integration of each particular frame. The value of this data item should be given explicitly for each frame and not inferred from the value of _diffrn_scan.integration_time. ; _name.category_id diffrn_scan_frame _name.object_id Integeregration_time _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code seconds save_ save__diffrn_scan_frame.key _definition.id '_diffrn_scan_frame.key' _definition.update 2015-11-12 _description.text ; The value of this data item is a unique identifier of items in this category. ; _name.category_id diffrn_scan_frame _name.object_id key _type.purpose Key _type.source Assigned _type.container Single _type.contents Code loop_ _method.purpose _method.expression Evaluation ; _diffrn_scan_frame.key = [_diffrn_scan_frame.scan_id, _diffrn_scan_frame.frame_id] ; save_ save__diffrn_scan_frame.polarizn_Stokes_I _definition.id '_diffrn_scan_frame.polarizn_Stokes_I' _definition.update 2014-07-07 _description.text ; Ip+In+Inp, where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization, In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and Inp is the intensity (amplitude squared) of the non- polarized (incoherent) electric vector. This is an average or other representative sample of the scan. This is the first of the Stokes polarization parameters, I, Q, U, V (also known as I, M, C, S). See H. H. Berry, G. Gabrielse, A. E. Livingston (1977), "Measurement of the Stokes parameters of Light", Applied Optics, 16:12, 3200 -- 3205. If the absolute intensity is not known, the value 1. is assumed for I, and all 4 Stokes parameters are dimensionless. When the absolute intensity is known, all 4 Stokes parameters are in units of Watts per square meter. Note that, if the polarized intensity Ip+In is required, (Ip+In)^2 is the sum of Q^2+U^2+V^2. ; _name.category_id diffrn_scan_frame _name.object_id polarizn_Stokes_I _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 1.0 save_ save__diffrn_scan_frame.polarizn_Stokes_I_esd _definition.id '_diffrn_scan_frame.polarizn_Stokes_I_esd' loop_ _alias.definition_id '_diffrn_scan_frame.polarizn_Stokes_I_su' _definition.update 2014-07-30 _description.text ; The standard uncertainty (esd)i of _diffrn_scan_frame.polarizn_Stokes_I, Ip+In+Inp, where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization, In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and Inp is the intensity (amplitude squared) of the non- polarized (incoherent) electric vector. ; _name.category_id diffrn_scan_frame _name.object_id polarizn_Stokes_I_su _name.linked_item_id '_diffrn_scan_frame.polarizn_Stokes_I' _type.purpose SU _type.source Related _type.container Single _type.contents Real save_ save__diffrn_scan_frame.polarizn_Stokes_Q _definition.id '_diffrn_scan_frame.polarizn_Stokes_Q' _definition.update 2014-07-07 _description.text ; (Ip-In)*cos(2*theta), where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization, In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and theta is the angle as viewed from the specimen, between the normal to the polarization plane and the laboratory Y axis as defined in the AXIS category. This is an average or other representative sample of the scan. This is the second of the Stokes polarization parameters, I, Q, U, V (also known as I, M, C, S). See H. H. Berry, G. Gabrielse, A. E. Livingston (1977), "Measurement of the Stokes parameters of Light", Applied Optics, 16:12, 3200 -- 3205. If the absolute intensity is not known, the value 1. is assumed for I, and all 4 Stokes parameters are dimensionless. When the absolute intensity is known, all 4 Stokes parameters are in units of Watts per square meter. ; _name.category_id diffrn_scan_frame _name.object_id polarizn_Stokes_Q _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save__diffrn_scan_frame.polarizn_Stokes_Q_esd _definition.id '_diffrn_scan_frame.polarizn_Stokes_Q_esd' loop_ _alias.definition_id '_diffrn_scan_frame.polarizn_Stokes_Q_su' _definition.update 2014-07-30 _description.text ; The standard uncertainty (esd) of _diffrn_scan_frame.polarizn_Stokes_Q, (Ip-In)*cos(2*theta), where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization, In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and theta is the angle as viewed from the specimen, between the normal to the polarization plane and the laboratory Y axis as defined in the AXIS category. ; _name.category_id diffrn_scan_frame _name.object_id polarizn_Stokes_Q_su _name.linked_item_id '_diffrn_scan_frame.polarizn_Stokes_Q' _type.purpose SU _type.source Related _type.container Single _type.contents Real save_ save__diffrn_scan_frame.polarizn_Stokes_U _definition.id '_diffrn_scan_frame.polarizn_Stokes_U' _definition.update 2014-07-07 _description.text ; (Ip-In)*sin(2*theta), where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization, In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and theta is the angle as viewed from the specimen, between the normal to the polarization plane and the laboratory Y axis as defined in the AXIS category. This is an average or other representative sample of the scan. This is the third of the Stokes polarization parameters, I, Q, U, V (also known as I, M, C, S). See H. H. Berry, G. Gabrielse, A. E. Livingston (1977), "Measurement of the Stokes parameters of Light", Applied Optics, 16:12, 3200 -- 3205. If the absolute intensity is not known, the value 1. is assumed for I, and all 4 Stokes parameters are dimensionless. When the absolute intensity is known, all 4 Stokes parameters are in units of Watts per square meter. ; _name.category_id diffrn_scan_frame _name.object_id polarizn_Stokes_U _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save__diffrn_scan_frame.polarizn_Stokes_U_esd _definition.id '_diffrn_scan_frame.polarizn_Stokes_U_esd' loop_ _alias.definition_id '_diffrn_scan_frame.polarizn_Stokes_U_su' _definition.update 2014-07-30 _description.text ; The standard uncertainty (esd) _diffrn_scan_frame.polarizn_Stokes_U, (Ip-In)*sin(2*theta), where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization, In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and theta is the angle as viewed from the specimen, between the normal to the polarization plane and the laboratory Y axis as defined in the AXIS category. ; _name.category_id diffrn_scan_frame _name.object_id polarizn_Stokes_U_su _name.linked_item_id '_diffrn_scan_frame.polarizn_Stokes_U' _type.purpose SU _type.source Related _type.container Single _type.contents Real save_ save__diffrn_scan_frame.polarizn_Stokes_V _definition.id '_diffrn_scan_frame.polarizn_Stokes_V' _definition.update 2014-07-07 _description.text ; +/-2*sqrt(IpIn), with a + sign for right-handed circular polarization, where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization and In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and theta is the angle as viewed from the specimen, between the normal to the polarization plane and the laboratory Y axis as defined in the AXIS category. This is an average or other representative sample of the scan. This is the fourth of the Stokes polarization parameters, I, Q, U, V (also known as I, M, C, S). See H. H. Berry, G. Gabrielse, A. E. Livingston (1977), "Measurement of the Stokes parameters of Light", Applied Optics, 16:12, 3200 -- 3205. If the absolute intensity is not known, the value 1. is assumed for I, and all 4 Stokes parameters are dimensionless. When the absolute intensity is known, all 4 Stokes parameters are in units of Watts per square meter. ; _name.category_id diffrn_scan_frame _name.object_id polarizn_Stokes_V _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save__diffrn_scan_frame.polarizn_Stokes_V_esd _definition.id '_diffrn_scan_frame.polarizn_Stokes_V_esd' loop_ _alias.definition_id '_diffrn_scan_frame.polarizn_Stokes_V_su' _definition.update 2014-07-30 _description.text ; Standard uncertainty (esd) _diffrn_scan_frame.polarizn_Stokes_V, +/-2*sqrt(IpIn), with a + sign for right-handed circular polarization, where where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization and In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and theta is the angle as viewed from the specimen, between the normal to the polarization plane and the laboratory Y axis as defined in the AXIS category. ; _name.category_id diffrn_scan_frame _name.object_id polarizn_Stokes_V_su _name.linked_item_id '_diffrn_scan_frame.polarizn_Stokes_V' _type.purpose SU _type.source Related _type.container Single _type.contents Real save_ save__diffrn_scan_frame.scan_id _definition.id '_diffrn_scan_frame.scan_id' _definition.update 2014-07-07 _description.text ; The value of _diffrn_scan_frame.scan_id identifies the scan containing this frame. This item is a pointer to _diffrn_scan.id in the DIFFRN_SCAN category. ; _name.category_id diffrn_scan_frame _name.object_id scan_id _name.linked_item_id '_diffrn_scan.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_scan_frame.time_period _definition.id '_diffrn_scan_frame.time_period' _definition.update 2014-07-07 _description.text ; The time in seconds between the start of this frame and the start of the next frame, if any. If there is no next frame, a null value should be given. ; _name.category_id diffrn_scan_frame _name.object_id time_period _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code seconds save_ save__diffrn_scan_frame.time_rstrt_incr _definition.id '_diffrn_scan_frame.time_rstrt_incr' _definition.update 2014-07-07 _description.text ; The time in seconds between the end of integration of this step o and the start of integration of the next step. The sum of the values of _diffrn_scan_frame.integration_time and _diffrn_scan_frame.time_rstrt_incr is the time from the start of integration of one frame and the start of integration for the next frame and should equal the value of _diffrn_scan_frame.time_period for this frame. The value of _diffrn_scan.time_rstrt_incr will be representative of the ensemble of values of _diffrn_scan_frame_axis.time_rstrt_incr (e.g. the mean). If there is no next frame, a null value should be given. ; _name.category_id diffrn_scan_frame _name.object_id time_rstrt_incr _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code seconds save_ save_DIFFRN_SCAN_FRAME_AXIS _definition.id DIFFRN_SCAN_FRAME_AXIS _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the DIFFRN_SCAN_FRAME_AXIS category describe the settings of axes for particular frames. Unspecified axes are assumed to be at their zero points. If, for any given frame, nonzero values apply for any of the data items in this category, those values should be given explicitly in this category and not simply inferred from values in DIFFRN_SCAN_AXIS. ; _name.category_id DEMO_DIC_HEAD _name.object_id DIFFRN_SCAN_FRAME_AXIS _category.key_id '_diffrn_scan_frame_axis.key' loop_ _category_key.name '_diffrn_scan_frame_axis.frame_id' '_diffrn_scan_frame_axis.axis_id' save_ save__diffrn_scan_frame_axis.angle _definition.id '_diffrn_scan_frame_axis.angle' _definition.update 2014-07-07 _description.text ; The setting of the specified axis in degrees for this frame. This is the setting at the start of the integration time. ; _name.category_id diffrn_scan_frame_axis _name.object_id angle _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code degrees save_ save__diffrn_scan_frame_axis.angle_increment _definition.id '_diffrn_scan_frame_axis.angle_increment' _definition.update 2014-07-07 _description.text ; The increment for this frame for the angular setting of the specified axis in degrees. The sum of the values of _diffrn_scan_frame_axis.angle and _diffrn_scan_frame_axis.angle_increment is the angular setting of the axis at the end of the integration time for this frame. ; _name.category_id diffrn_scan_frame_axis _name.object_id angle_increment _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code degrees save_ save__diffrn_scan_frame_axis.angle_rstrt_incr _definition.id '_diffrn_scan_frame_axis.angle_rstrt_incr' _definition.update 2014-07-07 _description.text ; The increment after this frame for the angular setting of the specified axis in degrees. The sum of the values of _diffrn_scan_frame_axis.angle, _diffrn_scan_frame_axis.angle_increment and _diffrn_scan_frame_axis.angle_rstrt_incr is the angular setting of the axis at the start of the integration time for the next frame and should equal _diffrn_scan_frame_axis.angle for this next frame. ; _name.category_id diffrn_scan_frame_axis _name.object_id angle_rstrt_incr _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code degrees save_ save__diffrn_scan_frame_axis.axis_id _definition.id '_diffrn_scan_frame_axis.axis_id' _definition.update 2014-07-07 _description.text ; The value of this data item is the identifier of one of the axes for the frame for which settings are being specified. Multiple axes may be specified for the same value of _diffrn_scan_frame.frame_id. This item is a pointer to _axis.id in the AXIS category. ; _name.category_id diffrn_scan_frame_axis _name.object_id axis_id _name.linked_item_id '_axis.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_scan_frame_axis.displacement _definition.id '_diffrn_scan_frame_axis.displacement' _definition.update 2014-07-07 _description.text ; The setting of the specified axis in millimetres for this frame. This is the setting at the start of the integration time. ; _name.category_id diffrn_scan_frame_axis _name.object_id displacement _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code millimetres save_ save__diffrn_scan_frame_axis.displacement_increment _definition.id '_diffrn_scan_frame_axis.displacement_increment' _definition.update 2014-07-07 _description.text ; The increment for this frame for the displacement setting of the specified axis in millimetres. The sum of the values of _diffrn_scan_frame_axis.displacement and _diffrn_scan_frame_axis.displacement_increment is the angular setting of the axis at the end of the integration time for this frame. ; _name.category_id diffrn_scan_frame_axis _name.object_id displacement_increment _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code millimetres save_ save__diffrn_scan_frame_axis.displacement_rstrt_incr _definition.id '_diffrn_scan_frame_axis.displacement_rstrt_incr' _definition.update 2014-07-07 _description.text ; The increment for this frame for the displacement setting of the specified axis in millimetres. The sum of the values of _diffrn_scan_frame_axis.displacement, _diffrn_scan_frame_axis.displacement_increment and _diffrn_scan_frame_axis.displacement_rstrt_incr is the angular setting of the axis at the start of the integration time for the next frame and should equal _diffrn_scan_frame_axis.displacement for this next frame. ; _name.category_id diffrn_scan_frame_axis _name.object_id displacement_rstrt_incr _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code millimetres save_ save__diffrn_scan_frame_axis.frame_id _definition.id '_diffrn_scan_frame_axis.frame_id' _definition.update 2014-07-07 _description.text ; The value of this data item is the identifier of the frame for which axis settings are being specified. Multiple axes may be specified for the same value of _diffrn_scan_frame.frame_id. This item is a pointer to _diffrn_data_frame.id in the DIFFRN_DATA_FRAME category. ; _name.category_id diffrn_scan_frame_axis _name.object_id frame_id _name.linked_item_id '_diffrn_data_frame.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_scan_frame_axis.reference_angle _definition.id '_diffrn_scan_frame_axis.reference_angle' _definition.update 2014-07-07 _description.text ; The setting of the specified axis in degrees against which measurements of the reference beam center and reference detector distance should be made. This is normally the same for all frames, but the option is provided here of making changes when needed. ; _name.category_id diffrn_scan_frame_axis _name.object_id reference_angle _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.default 0.0 _units.code degrees save_ save__diffrn_scan_frame_axis.reference_displacement _definition.id '_diffrn_scan_frame_axis.reference_displacement' _definition.update 2014-07-07 _description.text ; The setting of the specified axis in millimetres for this frame against which measurements of the reference beam center and reference detector distance should be made. This is normally the same for all frames, but the option is provided here of making changes when needed. If not provided, it is assumed to be equal to _diffrn_scan_frame_axis.displacement. ; _name.category_id diffrn_scan_frame_axis _name.object_id reference_displacement _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code millimetres save_ save_DIFFRN_SCAN_FRAME_MONITOR _definition.id DIFFRN_SCAN_FRAME_MONITOR _definition.scope Category _definition.class Loop _definition.update 2014-07-07 _description.text ; Data items in the DIFFRN_SCAN_FRAME_MONITOR category record the values and details about each monitor for each frame of data during a scan. Each monitor value is uniquely identified by the combination of the scan_id given by _diffrn_scan_frame.scan_id the frame_id given by _diffrn_scan_frame_monitor.frame_id, the monitor's detector_id given by _diffrn_scan_frame_monitor.detector_id, and a 1-based ordinal given by _diffrn_scan_frame_monitor.id. If there is only one frame for the scan, the value of _diffrn_scan_frame_monitor.frame_id may be omitted. A single frame may have more than one monitor value, and each monitor value may be the result of integration over the entire frame integration time given by the value of _diffrn_scan_frame.integration_time or many monitor values may be reported over shorter times given by the value of _diffrn_scan_frame_monitor.integration_time. If only one monitor value for a given monitor is collected during the integration time of the frame, the value of _diffrn_scan_frame_monitor.id may be omitted. ; _name.category_id DEMO_DIC_HEAD _name.object_id DIFFRN_SCAN_FRAME_MONITOR _category.key_id '_diffrn_scan_frame_monitor.key' loop_ _category_key.name '_diffrn_scan_frame_monitor.id' '_diffrn_scan_frame_monitor.detector_id' '_diffrn_scan_frame_monitor.scan_id' '_diffrn_scan_frame_monitor.frame_id' save_ save__diffrn_scan_frame_monitor.detector_id _definition.id '_diffrn_scan_frame_monitor.detector_id' _definition.update 2014-07-07 _description.text ; This data item is a pointer to _diffrn_detector.id in the DIFFRN_DETECTOR category. ; _name.category_id diffrn_scan_frame_monitor _name.object_id detector_id _name.linked_item_id '_diffrn_detector.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_scan_frame_monitor.frame_id _definition.id '_diffrn_scan_frame_monitor.frame_id' _definition.update 2014-07-07 _description.text ; This item is a pointer to _diffrn_data_frame.id in the DIFFRN_DATA_FRAME category. ; _name.category_id diffrn_scan_frame_monitor _name.object_id frame_id _name.linked_item_id '_diffrn_data_frame.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_scan_frame_monitor.id _definition.id '_diffrn_scan_frame_monitor.id' _definition.update 2014-07-07 _description.text ; This item is an integer identifier which, along with _diffrn_scan_frame_monitor.detector_id, _diffrn_scan_frame_monitor.scan_id, and _diffrn_scan_frame_monitor.frame_id should uniquely identify the monitor value being recorded If _array_data.binary_id is not explicitly given, it defaults to 1. ; _name.category_id diffrn_scan_frame_monitor _name.object_id id _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.default 1 save_ save__diffrn_scan_frame_monitor.integration_time _definition.id '_diffrn_scan_frame_monitor.integration_time' _definition.update 2014-07-07 _description.text ; The precise time for integration of the monitor value given in _diffrn_scan_frame_monitor.value must be given in _diffrn_scan_frame_monitor.integration_time. ; _name.category_id diffrn_scan_frame_monitor _name.object_id Integeregration_time _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code seconds save_ save__diffrn_scan_frame_monitor.scan_id _definition.id '_diffrn_scan_frame_monitor.scan_id' _definition.update 2014-07-07 _description.text ; Pointer to _diffrn_scan.id in the DIFFRN_SCAN category. ; _name.category_id diffrn_scan_frame_monitor _name.object_id scan_id _name.linked_item_id '_diffrn_scan.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__diffrn_scan_frame_monitor.value _definition.id '_diffrn_scan_frame_monitor.value' _definition.update 2014-07-07 _description.text ; The value reported by the monitor detector should be given in _diffrn_scan_frame_monitor.value. The value is typed as float to allow of monitors for very intense that cannot report all digits, but when available, all digits of monitor should be recorded. ; _name.category_id diffrn_scan_frame_monitor _name.object_id value _type.purpose Number _type.source Derived _type.container Single _type.contents Real save_ save_diffrn_scan_simple _name.object_id diffrn_scan_simple _name.category_id demo_dic_head _definition.id diffrn_scan_simple _definition.scope Category _definition.class Loop _description.text 'This category provides information about scans consisting of identically-structured frames obtained by scanning a single axis.' _category.key_id '_diffrn_scan_simple.scan_id' _category_key.name '_diffrn_scan_simple.scan_id' _category_construct_local.new_ids [scan_id] _category_construct_local.type Filter _category_construct_local.filter [1] _category_construct_local.components ['_diffrn_scan.number_of_scanned_axes'] save_ save__diffrn_scan_simple.axis_id _definition.id '_diffrn_scan_simple.axis_id' _name.object_id axis_id _name.category_id diffrn_scan_simple _definition.class Datum _description.text 'The identifier of the axis that was scanned.' _type.purpose Link _type.source Related _type.container Single _type.contents Code _name.linked_item_id '_axis.id' loop_ _method.purpose _method.expression Evaluation ; with dss as diffrn_scan_simple loop dsa as diffrn_scan_axis { if (dsa.scan_id != dss.scan_id) continue if (dsa.angle_increment != 0 or dsa.displacement_increment != 0) { axisid = dsa.axis_id } } dss.axis_id = axisid ; save_ save__diffrn_scan_simple.scan_id _definition.id '_diffrn_scan_simple.scan_id' _name.object_id scan_id _name.category_id diffrn_scan_simple _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_diffrn_scan_simple_frames _name.object_id diffrn_scan_simple_frames _name.category_id DEMO_DIC_HEAD _definition.id diffrn_scan_simple_frames _definition.scope Category _definition.class Loop _description.text ;This category provides information about diffraction frames for scans that consist of identically-constructed frames with a single scan axis. ; _category.key_id '_diffrn_scan_simple_frames.id' _category_construct_local.new_ids [id scan_id] _category_construct_local.type Pullback _category_construct_local.components ['_full_frame.scan_id' '_diffrn_scan_simple.scan_id'] loop_ _category_key.name '_diffrn_scan_simple_frames.id' '_diffrn_scan_simple_frames.frame_id' loop_ _method.purpose _method.expression Evaluation ; loop sad as scan_array_data { do frame_no = 1, len(sad.array_data) { diffrn_scan_simple_frames (.frame_number = frame_no, .array_data = sad.array_data[frame_no-1], .scan_id = sad.scan_id, .frame_id = 'Frame'+`frame_no`, .array_id = 'Array1', .binary_id = `frame_no`, .id = [sad.scan_id,'Frame'+`frame_no`]) } } ; save_ save__diffrn_scan_simple_frames.array_data _definition.id '_diffrn_scan_simple_frames.array_data' _name.object_id array_data _name.category_id diffrn_scan_simple_frames _definition.class Datum _description.text 'PLEASE DEFINE ME' save_ save__diffrn_scan_simple_frames.array_id _definition.id '_diffrn_scan_simple_frames.array_id' _name.object_id array_id _name.category_id diffrn_scan_simple_frames _definition.class Datum _description.text 'PLEASE DEFINE ME' save_ save__diffrn_scan_simple_frames.axis_id _definition.id '_diffrn_scan_simple_frames.axis_id' _name.object_id axis_id _name.category_id diffrn_scan_simple_frames _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Link _type.source Related _type.container Single _type.contents Text _name.linked_item_id '_diffrn_scan_simple.axis_id' save_ save__diffrn_scan_simple_frames.binary_id _definition.id '_diffrn_scan_simple_frames.binary_id' _name.object_id binary_id _name.category_id diffrn_scan_simple_frames _definition.class Datum _description.text 'PLEASE DEFINE ME' save_ save__diffrn_scan_simple_frames.element_id _definition.id '_diffrn_scan_simple_frames.element_id' _name.object_id element_id _name.category_id diffrn_scan_simple_frames _definition.class Datum _description.text 'PLEASE DEFINE ME' save_ save__diffrn_scan_simple_frames.frame_id _definition.id '_diffrn_scan_simple_frames.frame_id' _name.object_id frame_id _name.category_id diffrn_scan_simple_frames _definition.class Datum _description.text 'Frame IDs corresponding to the the identified scan.' _name.linked_item_id '_diffrn_data_frame.id' _type.purpose Key _type.source Related _type.container Single _type.contents Text save_ save__diffrn_scan_simple_frames.frame_number _definition.id '_diffrn_scan_simple_frames.frame_number' _name.object_id frame_number _name.category_id diffrn_scan_simple_frames _definition.class Datum _description.text 'PLEASE DEFINE ME' save_ save__diffrn_scan_simple_frames.id _definition.id '_diffrn_scan_simple_frames.id' _name.object_id id _name.category_id diffrn_scan_simple_frames _definition.class Datum _description.text 'This value is used to access individual simple frames.' _type.purpose Key _type.source Assigned _type.container Multiple _type.contents Text loop_ _method.purpose _method.expression Evaluation ; with dssf as diffrn_scan_simple_frames { dssf.id = [dssf.scan_id, dssf.frame_id] } ; save_ save__diffrn_scan_simple_frames.scan_id _definition.id '_diffrn_scan_simple_frames.scan_id' _name.object_id scan_id _name.category_id diffrn_scan_simple_frames _definition.class Datum _description.text 'An identifier for a simple scan. This item points to _diffrn_scan.id' _type.purpose Key _type.source Assigned _type.container Single _type.contents Text save_ save_full_frame _name.object_id full_frame _name.category_id DEMO_DIC_HEAD _definition.id full_frame _definition.scope Category _definition.class Loop _description.text 'Items in the full frame category describe data arrays from detectors consisting of a single element.' _category.key_id '_full_frame.id' _category_construct_local.new_ids [id detector_element_key] _category_construct_local.components ['_diffrn_data_frame.detector_element_key' '_diffrn_detector_monolithic_element.key'] _category_construct_local.type Pullback loop_ _category_key.name '_full_frame.id' save_ save__full_frame.array_id _definition.id '_full_frame.array_id' _name.object_id array_id _name.category_id full_frame _definition.class Datum _description.text 'A pointer to the array structure describing this full frame' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save__full_frame.binary_id _definition.id '_full_frame.binary_id' _name.object_id binary_id _name.category_id full_frame _definition.class Datum _description.text 'A pointer to the binary_id containing the data for this full frame.' _type.purpose Link _type.source Related _type.container Single _type.contents Code _name.linked_item_id '_array_data.binary_id' save_ save__full_frame.detector_element_id _definition.id '_full_frame.detector_element_id' _name.object_id detector_element_id _name.category_id full_frame _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Link _type.source Related _type.container Single _type.contents Text _name.linked_item_id '_diffrn_detector_element.key' save_ save__full_frame.detector_element_key _definition.id '_full_frame.detector_element_key' _name.object_id detector_element_key _name.category_id full_frame _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Link _type.source Related _type.container Multiple _type.contents Code _name.linked_item_id '_diffrn_detector_element.key' save_ save__full_frame.frame_id _definition.id '_full_frame.frame_id' _name.object_id frame_id _name.category_id full_frame _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Link _type.source Related _type.container Single _type.contents Text _name.linked_item_id '' loop_ _method.purpose _method.expression Evaluation ; _full_frame.frame_id = _full_frame.id[1] ; save_ save__full_frame.id _definition.id '_full_frame.id' _name.object_id id _name.category_id full_frame _definition.class Datum _description.text 'This item uniquely identifies a full frame of data' _type.purpose Key _type.source Assigned _type.container Single _type.contents Code loop_ _method.purpose _method.expression Evaluation ; _full_frame.id = [_full_frame.scan_id,_full_frame.frame_id] ; save_ save__full_frame.scan_id _definition.id '_full_frame.scan_id' _name.object_id scan_id _name.category_id full_frame _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Link _type.source Related _type.container Single _type.contents Text _name.linked_item_id '' loop_ _method.purpose _method.expression Evaluation ; _full_frame.scan_id = _full_frame.id[0] ; save_ save_goniometer_axis _name.object_id goniometer_axis _name.category_id DEMO_DIC_HEAD _definition.id goniometer_axis _definition.scope Category _definition.class Loop _description.text 'This category contains axes that belong to the goniometer' _category.key_id '_goniometer_axis.id' loop_ _category_key.name '_goniometer_axis.id' _category_construct_local.type Filter _category_construct_local.components ['_axis.equipment'] _category_construct_local.text_filter [goniometer] _category_construct_local.new_ids [id] save_ save__goniometer_axis.id _definition.id '_goniometer_axis.id' _name.object_id id _name.category_id goniometer_axis _definition.class Datum _description.text 'PLEASE DEFINE ME' _name.linked_item_id '_axis.id' _type.purpose Link _type.source Related _type.container Multiple _type.contents Code save_ save__goniometer_axis.offset _definition.id '_goniometer_axis.offset' _name.object_id offset _name.category_id goniometer_axis _definition.class Datum _description.text 'See _axis.offset' _type.purpose Number _type.source Assigned _type.container Matrix _type.contents Real _type.dimension 3 save_ save__goniometer_axis.type _definition.id '_goniometer_axis.type' _name.object_id type _name.category_id goniometer_axis _definition.class Datum _description.text 'See _axis.type' _type.purpose State _type.source Assigned _type.container Single _type.contents Text save_ save__goniometer_axis.vector _definition.id '_goniometer_axis.vector' _name.object_id vector _name.category_id goniometer_axis _definition.class Datum _description.text 'See _axis.vector' _type.purpose Number _type.source Recorded _type.container Matrix _type.contents Real _type.dimension 3 save_ save_scan_array_data _name.object_id scan_array_data _name.category_id DEMO_DIC_HEAD _definition.id scan_array_data _definition.scope Category _definition.class Loop _description.text ;Items in the scan array category describe data arrays obtained by stacking all exposures in a single scan. Not all items have been defined but in general a series of items analogous to the array data items should be defined. ; _category.key_id '_scan_array_data.scan_id' loop_ _method.purpose _method.expression Evaluation ; loop dss as diffrn_scan_simple { scan_array_data (.scan_id = dss.scan_id ) } ; loop_ _category_key.name '_scan_array_data.scan_id' save_ save__scan_array_data.array_data _definition.id '_scan_array_data.array_data' _name.object_id array_data _name.category_id scan_array_data _definition.class Datum _description.text 'A three-dimensional dataset obtained by concatenating all frames corresponding to a single scan ID in order with each frame assumed to have identical structure. ' _type.purpose Number _type.source Assigned _type.container Array _type.contents Integer loop_ _method.purpose _method.expression Evaluation ; with sad as scan_array_data { total_frames = diffrn_scan[sad.scan_id].frames # now build up frames in order (this is a very slow way to do it) frame_list = [] do frame_no = 1,total_frames { loop dssf as diffrn_scan_simple_frames { if (dssf.scan_id == sad.scan_id ) { frame_lookup = [dssf.scan_id,dssf.frame_id] frame_number = diffrn_scan_frame[frame_lookup].frame_number if (frame_number == frame_no) { array_ptr = full_frame[frame_lookup].binary_id print "** Now appending frame " + `array_ptr` frame_list ++= array_data[array_ptr].as_integers #assuming binary_id is key } } } } } final_result = frame_list[0] do frame_no = 1, total_frames-1 { final_result ++= frame_list[frame_no] } _scan_array_data.array_data = final_result ; save_ save__scan_array_data.scan_id _definition.id '_scan_array_data.scan_id' _name.object_id scan_id _name.category_id scan_array_data _definition.class Datum _description.text 'This is a pointer to the scan ID. The data correspond to all individual measurements in this scan.' _type.purpose Key _type.source Assigned _type.container Single _type.contents Text _name.linked_item_id '_diffrn_scan.id' save_ save_simple_array_axis _name.object_id simple_array_axis _name.category_id DEMO_DIC_HEAD _definition.id simple_array_axis _definition.scope Category _definition.class Loop _description.text ;This category contains axes that belong to the detector and which are not coupled. ; _category.key_id '_simple_detector_axis.id' loop_ _category_key.name '_detector_axis.id' loop_ _method.purpose _method.expression Evaluation ; seen_sets = List() seen_axes = List() coupled_sets = List() loop asla as array_structure_list_axis { if (asla.axis_id not in seen_axes) { seen_axes ++= asla.axis_id } if (asla.axis_set_id not in seen_sets) { seen_sets ++= asla.axis_set_id } else { #more than one entry coupled_sets ++= asla.axis_set_id } } coupled_axes = List() loop asla as array_structure_list_axis { if (asla.axis_set_id in coupled_sets) { coupled_axes ++= asla.axis_id } } loop ax as axis { if (ax.id in seen_axes and ax.id not in coupled_axes) { simple_array_axis (.id = ax.id, .vector = ax.vector, .offset = ax.offset, .type = ax.type ) } } ; save_ save__simple_array_axis.id _definition.id '_simple_array_axis.id' _name.object_id id _name.category_id simple_array_axis _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Key _type.source Related _type.container Single _type.contents Text _name.linked_item_id '_axis.id' save_ save__simple_array_axis.offset _definition.id '_simple_array_axis.offset' _name.object_id offset _name.category_id simple_array_axis _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Number _type.source Recorded _type.container Array _type.contents Real save_ save__simple_array_axis.offset_convention2 _definition.id '_simple_array_axis.offset_convention2' _name.object_id offset_convention2 _name.category_id simple_array_axis _definition.class Datum _description.text 'The axis vector expressed in an alternate coordinate system where Z points along the beam away from the source.' _name.linked_item_id '' _type.purpose Number _type.source Recorded _type.container Array _type.contents Real loop_ _method.purpose _method.expression Evaluation ; with saa as simple_array_axis saa.offset_convention2 = saa.offset * Array([[-1,0,0],[0,1,0],[0,0,-1]]) ; save_ save__simple_array_axis.type _definition.id '_simple_array_axis.type' _name.object_id type _name.category_id simple_array_axis _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose State _type.source Recorded _type.container Single _type.contents Text save_ save__simple_array_axis.vector _definition.id '_simple_array_axis.vector' _name.object_id vector _name.category_id simple_array_axis _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Number _type.source Recorded _type.container Array _type.contents Real save_ save__simple_array_axis.vector_convention2 _definition.id '_simple_array_axis.vector_convention2' _name.object_id vector_convention2 _name.category_id simple_array_axis _definition.class Datum _description.text 'The axis vector expressed in an alternate coordinate system where Z points along the beam away from the source.' _name.linked_item_id '' loop_ _method.purpose _method.expression Evaluation ; with saa as simple_array_axis saa.vector_convention2 = saa.vector * Array([[-1,0,0],[0,1,0],[0,0,-1]]) ; _type.purpose Number _type.source Recorded _type.container Array _type.contents Real save_ save_simple_data_axis _name.object_id simple_data_axis _name.category_id DEMO_DIC_HEAD _definition.id simple_data_axis _definition.scope Category _definition.class Loop _description.text 'Items in the data_axis category describe the axes used relevant to the entire dataset as a single data array, that is, they include both scan axes and detector array axes, but not axes that were fixed during data collection. Being simple, they do not describe coupled axis motion.' _category.key_id '_simple_data_axis.id' loop_ _category_key.name '_simple_data_axis.id' loop_ _method.purpose _method.expression Evaluation ; # List the simple detector axes with precedence loop sad as scan_array_data { scan_id = sad.scan_id one_frame_id = diffrn_scan[scan_id].frame_id_start frame_key = [scan_id,one_frame_id] one_array = full_frame[frame_key].array_id maxprec = 0 loop asl as array_structure_list { if (asl.array_id == one_array) { setid = asl.axis_set_id precedence = asl.precedence maxprec = max([maxprec,precedence]) loop asla as array_structure_list_axis { if (asla.axis_set_id == setid) { simple_data_axis (.scan_id = scan_id, .id = asla.axis_id, .precedence = precedence ) } } } } # add scan axis simple_data_axis (.scan_id = scan_id, .id = diffrn_scan_simple[scan_id].axis_id, .precedence = maxprec + 1 ) } ; save_ save__simple_data_axis.id _definition.id '_simple_data_axis.id' _name.object_id id _name.category_id simple_data_axis _definition.class Datum _description.text 'An axis identifier' _name.linked_item_id '_axis.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save__simple_data_axis.precedence _definition.id '_simple_data_axis.precedence' _name.object_id precedence _name.category_id simple_data_axis _definition.class Datum _description.text ;The precedence of this axis as an integer. The lowest-numbered axis is the most rapidly-varying. As this proof of concept assumes that only one axis is changed for each scan, the highest-precedence axis will be the scan axis. ; _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer save_ save__simple_data_axis.scan_id _definition.id '_simple_data_axis.scan_id' _name.object_id scan_id _name.category_id simple_data_axis _definition.class Datum _description.text 'PLEASE DEFINE ME' _type.purpose Link _type.source Related _type.container Single _type.contents Code _name.linked_item_id '_diffrn_scan.id' save_ pycifrw-4.4.6/tests/multi-image-test.cif000066400000000000000000015230711452033532300202350ustar00rootroot00000000000000#\#CIF_2.0 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving and # transmission. # # For information on this file format, follow the CIF links at # http://www.iucr.org ########################################################################## data_Merged_scans _diffrn.id DS1 _diffrn_source.diffrn_id DS1 _diffrn_source.source synchrotron _diffrn_source.type ' crystallography' _diffrn_radiation_wavelength.id L1 _diffrn_measurement_axis.measurement_id GONIOMETER _diffrn_measurement_axis.axis_id GONIOMETER_PHI loop_ _diffrn_scan_axis.scan_id _diffrn_scan_axis.axis_id _diffrn_scan_axis.angle_start _diffrn_scan_axis.angle_range _diffrn_scan_axis.angle_increment _diffrn_scan_axis.displacement_start _diffrn_scan_axis.displacement_range _diffrn_scan_axis.displacement_increment SCAN1 GONIOMETER_PHI 0.00 2.00 2.00 0.00 0.00 0.00 SCAN1 DETECTOR_Z 0.00 0.00 0.00 72.17 0.00 0.00 SCAN1 DETECTOR_Y 0.00 0.00 0.00 0.00 0.00 0.00 SCAN1 DETECTOR_X 0.00 0.00 0.00 0.00 0.00 0.00 SCAN1 DETECTOR_PITCH 0.00 0.00 0.00 0.00 0.00 0.00 loop_ _diffrn_scan_frame_axis.frame_id _diffrn_scan_frame_axis.axis_id _diffrn_scan_frame_axis.angle _diffrn_scan_frame_axis.displacement FRAME1 GONIOMETER_PHI 0.00 0.00 FRAME1 DETECTOR_Z 0.00 72.17 FRAME1 DETECTOR_Y 0.00 0.00 FRAME1 DETECTOR_X 0.00 0.00 FRAME1 DETECTOR_PITCH 0.00 0.00 Frame2 GONIOMETER_PHI 2.00 0.00 Frame2 DETECTOR_Z 0.00 72.17 Frame2 DETECTOR_Y 0.00 0.00 Frame2 DETECTOR_X 0.00 0.00 Frame2 DETECTOR_PITCH 0.00 0.00 Frame3 GONIOMETER_PHI 4.00 0.00 Frame3 DETECTOR_Z 0.00 72.17 Frame3 DETECTOR_Y 0.00 0.00 Frame3 DETECTOR_X 0.00 0.00 Frame3 DETECTOR_PITCH 0.00 0.00 Frame4 GONIOMETER_PHI 6.00 0.00 Frame4 DETECTOR_Z 0.00 72.17 Frame4 DETECTOR_Y 0.00 0.00 Frame4 DETECTOR_X 0.00 0.00 Frame4 DETECTOR_PITCH 0.00 0.00 Frame5 GONIOMETER_PHI 8.00 0.00 Frame5 DETECTOR_Z 0.00 72.17 Frame5 DETECTOR_Y 0.00 0.00 Frame5 DETECTOR_X 0.00 0.00 Frame5 DETECTOR_PITCH 0.00 0.00 loop_ _axis.id _axis.type _axis.equipment _axis.depends_on _axis.vector[1] _axis.vector[2] _axis.vector[3] _axis.offset[1] _axis.offset[2] _axis.offset[3] GONIOMETER_PHI rotation goniometer . 1 0 0 0 0 0 SOURCE general source . 0 0 1 0 0 0 GRAVITY general gravity . 0 -1 0 0 0 0 DETECTOR_Z translation detector . 0 0 -1 0 0 0 DETECTOR_Y translation detector DETECTOR_Z 0 1 0 0 0 0 DETECTOR_X translation detector DETECTOR_Y 1 0 0 0 0 0 DETECTOR_PITCH rotation detector DETECTOR_X 0 1 0 0 0 0 ELEMENT_X translation detector DETECTOR_PITCH 1 0 0 -105.108 107.865 0 ELEMENT_Y translation detector ELEMENT_X 0 1 0 0 0 0 loop_ _diffrn_detector_axis.detector_id _diffrn_detector_axis.axis_id ADSCQ210-SN457 DETECTOR_X ADSCQ210-SN457 DETECTOR_Y ADSCQ210-SN457 DETECTOR_Z ADSCQ210-SN457 DETECTOR_PITCH loop_ _array_structure_list.array_id _array_structure_list.index _array_structure_list.dimension _array_structure_list.precedence _array_structure_list.direction _array_structure_list.axis_set_id image_1 1 300 1 increasing ELEMENT_X image_1 2 200 2 increasing ELEMENT_Y loop_ _array_element_size.array_id _array_element_size.index _array_element_size.size image_1 1 102.400e-6 image_1 2 102.400e-6 _array_structure.id image_1 _array_structure.encoding_type 'unsigned 64-bit integer' loop_ _array_structure_list_axis.axis_set_id _array_structure_list_axis.axis_id _array_structure_list_axis.displacement _array_structure_list_axis.displacement_increment ELEMENT_X ELEMENT_X 0.000000 0.102400 ELEMENT_Y ELEMENT_Y 0.000000 -0.102400 loop_ _diffrn_scan_frame.scan_id _diffrn_scan_frame.frame_id _diffrn_scan_frame.frame_number _diffrn_scan_frame.integration_time SCAN1 FRAME1 1 2.0000 SCAN1 Frame2 2 2.0000 SCAN1 Frame3 3 2.0000 SCAN1 Frame4 4 2.0000 SCAN1 Frame5 5 2.0000 loop_ _diffrn_data_frame.scan_id _diffrn_data_frame.id _diffrn_data_frame.detector_element_id _diffrn_data_frame.detector_id _diffrn_data_frame.array_id _diffrn_data_frame.binary_id SCAN1 FRAME1 ELEMENT1 ADSCQ210-SN457 image_1 1 SCAN1 Frame2 ELEMENT1 ADSCQ210-SN457 image_1 2 SCAN1 Frame3 ELEMENT1 ADSCQ210-SN457 image_1 3 SCAN1 Frame4 ELEMENT1 ADSCQ210-SN457 image_1 4 SCAN1 Frame5 ELEMENT1 ADSCQ210-SN457 image_1 5 loop_ _array_intensities.array_id _array_intensities.binary_id _array_intensities.linearity _array_intensities.gain _array_intensities.overload _array_intensities.undefined_value _array_intensities.pixel_slow_bin_size _array_intensities.pixel_fast_bin_size image_1 1 linear 2.53 65535 0 2 2 image_1 2 linear 2.53 65535 0 2 2 image_1 3 linear 2.53 65535 0 2 2 image_1 4 linear 2.53 65535 0 2 2 image_1 5 linear 2.53 65535 0 2 2 loop_ _diffrn_radiation.wavelength_id _diffrn_radiation.diffrn_id _diffrn_radiation_wavelength.wavelength _diffrn_radiation_wavelength.wt L1 DS1 0.711955 1.0 loop_ _diffrn_scan.id _diffrn_scan.frame_id_start _diffrn_scan.frame_id_end _diffrn_scan.frames SCAN1 FRAME1 Frame5 5 loop_ _diffrn_measurement.diffrn_id _diffrn_measurement.id _diffrn_measurement.method _diffrn_measurement.number_of_axes _diffrn_measurement.sample_detector_distance DS1 GONIOMETER oscillation 1 72.1656 loop_ _diffrn_detector.id _diffrn_detector.diffrn_id _diffrn_detector.type _diffrn_detector.details _diffrn_detector.number_of_axes _diffrn_detector.layer_thickness ADSCQ210-SN457 DS1 'ADSC QUANTUM210' 'bin 2x2 hardware' 4 0.00000 loop_ _diffrn_detector_element.id _diffrn_detector_element.detector_id ELEMENT1 ADSCQ210-SN457 loop_ _array_data.binary_id _array_data.array_id _array_data.data 1 array_1 ; --CIF-BINARY-FORMAT-SECTION-- Content-Type: application/octet-stream; conversions="x-CBF_BYTE_OFFSET" Content-Transfer-Encoding: BASE64 X-Binary-Size: 62582 X-Binary-ID: 1 X-Binary-Element-Type: "unsigned 64-bit integer" X-Binary-Element-Byte-Order: LITTLE_ENDIAN Content-MD5: XURS/jUd0oR2lbWa4pVSvQ== X-Binary-Number-of-Elements: 60000 X-Binary-Size-Fastest-Dimension: 200 X-Binary-Size-Second-Dimension: 300 X-Binary-Size-Third-Dimension: 1 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CIF has been adopted by the International # Union of Crystallography as the standard for data archiving and # transmission. # # For information on this file format, follow the CIF links at # http://www.iucr.org ########################################################################## data_Merged_scans _diffrn.id DS1 _diffrn_source.diffrn_id DS1 _diffrn_source.source synchrotron _diffrn_source.type ' crystallography' _diffrn_radiation_wavelength.id L1 _diffrn_measurement_axis.measurement_id GONIOMETER _diffrn_measurement_axis.axis_id GONIOMETER_PHI loop_ _diffrn_scan_axis.scan_id _diffrn_scan_axis.axis_id _diffrn_scan_axis.angle_start _diffrn_scan_axis.angle_range _diffrn_scan_axis.angle_increment _diffrn_scan_axis.displacement_start _diffrn_scan_axis.displacement_range _diffrn_scan_axis.displacement_increment SCAN1 GONIOMETER_PHI 0.00 2.00 2.00 0.00 0.00 0.00 SCAN1 DETECTOR_Z 0.00 0.00 0.00 72.17 0.00 0.00 SCAN1 DETECTOR_Y 0.00 0.00 0.00 0.00 0.00 0.00 SCAN1 DETECTOR_X 0.00 0.00 0.00 0.00 0.00 0.00 SCAN1 DETECTOR_PITCH 0.00 0.00 0.00 0.00 0.00 0.00 loop_ _diffrn_scan_frame_axis.frame_id _diffrn_scan_frame_axis.axis_id _diffrn_scan_frame_axis.angle _diffrn_scan_frame_axis.displacement FRAME1 GONIOMETER_PHI 0.00 0.00 FRAME1 DETECTOR_Z 0.00 72.17 FRAME1 DETECTOR_Y 0.00 0.00 FRAME1 DETECTOR_X 0.00 0.00 FRAME1 DETECTOR_PITCH 0.00 0.00 Frame2 GONIOMETER_PHI 2.00 0.00 Frame2 DETECTOR_Z 0.00 72.17 Frame2 DETECTOR_Y 0.00 0.00 Frame2 DETECTOR_X 0.00 0.00 Frame2 DETECTOR_PITCH 0.00 0.00 Frame3 GONIOMETER_PHI 4.00 0.00 Frame3 DETECTOR_Z 0.00 72.17 Frame3 DETECTOR_Y 0.00 0.00 Frame3 DETECTOR_X 0.00 0.00 Frame3 DETECTOR_PITCH 0.00 0.00 Frame4 GONIOMETER_PHI 6.00 0.00 Frame4 DETECTOR_Z 0.00 72.17 Frame4 DETECTOR_Y 0.00 0.00 Frame4 DETECTOR_X 0.00 0.00 Frame4 DETECTOR_PITCH 0.00 0.00 Frame5 GONIOMETER_PHI 8.00 0.00 Frame5 DETECTOR_Z 0.00 72.17 Frame5 DETECTOR_Y 0.00 0.00 Frame5 DETECTOR_X 0.00 0.00 Frame5 DETECTOR_PITCH 0.00 0.00 loop_ _detector_axis.id _detector_axis.type _detector_axis.equipment _detector_axis.depends_on _detector_axis.vector _detector_axis.offset [detector_z detector] translation detector . [0 0 -1] [0 0 0] [detector_y detector] translation detector DETECTOR_Z [0 1 0] [0 0 0] [detector_x detector] translation detector DETECTOR_Y [1 0 0] [0 0 0] [detector_pitch detector] rotation detector DETECTOR_X [0 1 0] [0 0 0] [element_x detector] translation detector DETECTOR_PITCH [1 0 0] [-105.108 107.865 0] [element_y detector] translation detector ELEMENT_X [0 1 0] [0 0 0] loop_ _goniometer_axis.id _goniometer_axis.type _goniometer_axis.equipment _goniometer_axis.depends_on _goniometer_axis.vector _goniometer_axis.offset [GONIOMETER_PHI goniometer] rotation goniometer . [1 0 0] [0 0 0] loop_ _diffrn_detector_axis.detector_id _diffrn_detector_axis.axis_id ADSCQ210-SN457 DETECTOR_X ADSCQ210-SN457 DETECTOR_Y ADSCQ210-SN457 DETECTOR_Z ADSCQ210-SN457 DETECTOR_PITCH loop_ _array_structure_list.array_id _array_structure_list.index _array_structure_list.dimension _array_structure_list.precedence _array_structure_list.direction _array_structure_list.axis_set_id image_1 1 300 1 increasing ELEMENT_X image_1 2 200 2 increasing ELEMENT_Y loop_ _array_element_size.array_id _array_element_size.index _array_element_size.size image_1 1 102.400e-6 image_1 2 102.400e-6 _array_structure.id image_1 _array_structure.encoding_type 'unsigned 64-bit integer' loop_ _array_structure_list_axis.axis_set_id _array_structure_list_axis.axis_id _array_structure_list_axis.displacement _array_structure_list_axis.displacement_increment ELEMENT_X ELEMENT_X 0.000000 0.102400 ELEMENT_Y ELEMENT_Y 0.000000 -0.102400 loop_ _diffrn_scan_frame.scan_id _diffrn_scan_frame.frame_id _diffrn_scan_frame.frame_number _diffrn_scan_frame.integration_time SCAN1 FRAME1 1 2.0000 SCAN1 Frame2 2 2.0000 SCAN1 Frame3 3 2.0000 SCAN1 Frame4 4 2.0000 SCAN1 Frame5 5 2.0000 loop_ _full_frame.scan_id _full_frame.id _full_frame.detector_element_id _full_frame.detector_id _full_frame.array_id _full_frame.binary_id SCAN1 [SCAN1 FRAME1] ELEMENT1 ADSCQ210-SN457 image_1 1 SCAN1 [SCAN1 Frame2] ELEMENT1 ADSCQ210-SN457 image_1 2 SCAN1 [SCAN1 Frame3] ELEMENT1 ADSCQ210-SN457 image_1 3 SCAN1 [SCAN1 Frame4] ELEMENT1 ADSCQ210-SN457 image_1 4 SCAN1 [SCAN1 Frame5] ELEMENT1 ADSCQ210-SN457 image_1 5 loop_ _array_intensities.array_id _array_intensities.binary_id _array_intensities.linearity _array_intensities.gain _array_intensities.overload _array_intensities.undefined_value _array_intensities.pixel_slow_bin_size _array_intensities.pixel_fast_bin_size image_1 1 linear 2.53 65535 0 2 2 image_1 2 linear 2.53 65535 0 2 2 image_1 3 linear 2.53 65535 0 2 2 image_1 4 linear 2.53 65535 0 2 2 image_1 5 linear 2.53 65535 0 2 2 loop_ _diffrn_radiation.wavelength_id _diffrn_radiation.diffrn_id _diffrn_radiation_wavelength.wavelength _diffrn_radiation_wavelength.wt L1 DS1 0.711955 1.0 loop_ _diffrn_scan.id _diffrn_scan.frame_id_start _diffrn_scan.frame_id_end _diffrn_scan.frames SCAN1 FRAME1 Frame5 5 loop_ _diffrn_measurement.diffrn_id _diffrn_measurement.id _diffrn_measurement.method _diffrn_measurement.number_of_axes _diffrn_measurement.sample_detector_distance DS1 GONIOMETER oscillation 1 72.1656 loop_ _diffrn_detector_monolithic.id _diffrn_detector_monolithic.diffrn_id _diffrn_detector_monolithic.type _diffrn_detector_monolithic.details _diffrn_detector_monolithic.number_of_axes _diffrn_detector_monolithic.layer_thickness ADSCQ210-SN457 DS1 'ADSC QUANTUM210' 'bin 2x2 hardware' 4 0.00000 loop_ _diffrn_detector_monolithic_element.id _diffrn_detector_monolithic_element.detector_id ELEMENT1 ADSCQ210-SN457 loop_ _array_data.binary_id _array_data.array_id _array_data.data 1 array_1 ; 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5OEPKQi3LOsyHdfJLB7+/hEG3AAv7OIX6k7/99HzFu7n8BvQJ9YhC+PPDBYJ+eEpC6qAY/cA AACAKwhT8OTt7vz98/YE8xIb5/K4BQYN6e302wXW4QveK+rTDfLiCfPJ7TrzE6HeJQMHBukS 8eDpFtcl5fHo6fzw8PgAzvj28uYJ6t8GAfzm/RH24xj019vm+QIC5NwO8OLZBCkP7/rrzyHa 6O/X9A4ABA/H8AUj3Pz1+BL96O2AmAARFQv1CxIFCxkhCeALx10o/+wACxgFDEE24vPu/jTh Gg8TIuEDKMhADivUJvoqPRL44Q0r/xIQDx3gEer7/RclBAMnHRvq6w0TKQoiz/oOHDgg+O0j Hg8Z1+VBMRcR7ucV+P4Qt2Mj5BEOE9/nGQwcDlDd+/D3AywjB/oRHt/cwYCNANMuwuYeMQjc 8h8L8vH2Hv36/wgN3OIOBe7+Eej06yL8Ds0FC+vu+QgVzYB59wAAAIB4COrvH/3G+OXjFhP7 3uwm5sQAPCPKxwP1zPPyEt/r8c74Evv6Fc/z7RsWtdD0IRv85uUk0ycL7efw29rj5QEy7df3 HMD20PQEDArqAeEC4Rb15djpEQzp6OsC2h/z48T6IQbj2t4RBij/xtAD9+377domDPjl/gTw 8wL/6g== --CIF-BINARY-FORMAT-SECTION---- ; pycifrw-4.4.6/tests/runtests000077500000000000000000000025721452033532300161750ustar00rootroot00000000000000#!/bin/sh ############################################################################## # small wrapper script to run the STAR/CIF syntax test suite # ############################################################################## CLEAR="tput clear" # command to clear screen for F in ciftest[0-9] ciftest[0-9][0-9] do ${CLEAR} echo "==============================================================" # Diplay purpose (with trick for empty file) echo $F if grep "# Purpose" $F then true else if [ -s $F ] then true else echo "# Purpose: null file" fi fi # Test with vcif echo echo "--------------------------------------------------------------" echo "Testing against CIF syntax" echo vcif $F > $F.result if [ -s $F.result ] then cat $F.result else if [ -f $F.result ]; then echo "(Valid)"; fi fi # Compare against canonical vcif run if [ -f $F.result -a -f $F.result.canon ] then if cmp $F.result $F.result.canon > /dev/null then true # got the expected result else echo "" echo "--------------------------------------------------------------" echo "WARNING!! This is different from the canonical result!" echo "Check your version of vcif" fi fi echo "==============================================================" echo echo "Press ENTER for next test" read foo done echo "End of suite" exit pycifrw-4.4.6/tests/runtests.py000066400000000000000000000034001452033532300166100ustar00rootroot00000000000000# Run files in the list, and catch any expected exceptions from __future__ import absolute_import from __future__ import print_function import sys from CifFile import ReadCif,CifError from CifFile.StarFile import StarError def runtests(scantype): test_table = [ ["ciftest1", "OK"], ["ciftest2", "OK"], ["ciftest3", "OK"], ["ciftest4", "OK"], ["ciftest5", "OK"], ["ciftest6", [CifError,StarError]], ["ciftest7", [CifError,StarError]], ["ciftest8", [CifError,StarError]], ["ciftest9", [CifError,StarError]], ["ciftest10", [CifError,StarError]], ["ciftest11", "OK"], ["ciftest12", "OK"], ["ciftest13", "OK"], ["ciftest14", [CifError,StarError]], ["ciftest15", [CifError,StarError]], ["ciftest16", [CifError,StarError]], ["ciftest17", [CifError,StarError]], ["ciftest18", [CifError,StarError]] ] for filename, testresult in test_table: try: ReadCif(filename,scantype=scantype) except: stype,svalue,ss = sys.exc_info() if testresult == 'OK': print("%s causes error where none expected" % filename) print("%s\n%s" % (repr(stype),svalue)) else: if stype in testresult: print("%s passes" % filename) else: print("Unexpected exception %s for %s" % (repr(stype),filename)) else: #no exception if testresult == 'OK': print( "%s passes" % filename) else: print( "%s: Expected %s, got nothing" % (filename,repr(testresult))) if __name__ == "__main__": print("Testing interpreted tokenizer") runtests("standard") print("Testing compiled tokenizer") runtests("flex") pycifrw-4.4.6/tests/test.tar000066400000000000000000000770001452033532300160450ustar00rootroot00000000000000ciftest0010066400001450000012000000000000710621724200123010ustar00bmstaff00000400000056ciftest1010066400001450000012000000000650710621727400123220ustar00bmstaff00000400000056# Purpose: a file containing only a CIF comment line ciftest2010066400001450000012000000001030710622002000122730ustar00bmstaff00000400000056# Purpose: a CIF containing only a null data block data_null_block ciftest3010066400001450000012000000001040710622005600123060ustar00bmstaff00000400000056# Purpose: a minimal CIF with content data_null_block _item char ciftest4010066400001450000012000000004540710622460000123160ustar00bmstaff00000400000056# Purpose: simple valid file conforming to CIF syntax data_model _d1 char _d2 'model file' _d3 "with various types of field" _d4 # Comment ; all conforming to valid STAR/CIF syntax rules ; loop_ _d5 _d6 _d7 _d8 A B C D E F G H # Comment within the body of a loop I J K L ciftest5010066400001450000012000000054140710623505400123250ustar00bmstaff00000400000056# Purpose: valid STAR/CIF file with potential traps for lazy parsers # The first data block is the model block of ciftest4 data_model _d1 char _d2 'model file' _d3 "with various types of field" _d4 # Comment ; all conforming to valid STAR syntax rules ; loop_ _d5 _d6 _d7 _d8 A B C D E F G H # Comment within the body of a loop I J K L # The second block is valid, but has (potential) traps data_test # Not at the beginning of a line! # Data items can occur anywhere in a line, not just at the # beginning; and several can appear on one line (if they fit). # Also, some values may appear on the next or subsequent lines. _t1 char _t2 ' model file ' _t2a 'some aren't half tricky' _t2b ' some aren't easy ' _t3 "with various types of field" # Comment _t4 ; all conforming to valid STAR syntax rules ; _t5 'beware of intervening line endings and blank lines' # Beware also of other non-white-space token separators (especially TAB) _t6 'there was a TAB character just after the data name' # Loops can be nicely laid out, but don't have to be! loop_ _t7 _t8 _t9 _t10 A B C D E F G H I J K L loop_ _t11 _t12 _t13 _t14 a b c d e f g h i j k l # Degenerate loop loop_ _t15 0 1 2 3 4 5 6 7 8 9 # Loops can contain various data types and with intermingled comments loop_ _t16 _t17 _t18 _t19 1 2 3 4 the quick brown fox # four different values here! 'jumps over' the lazy style 5 6 7 ; and they all went home to tea ; 9 10 11 12 # A few miscellaneous gotchas _t20 ; An embedded ' _dataname' within quotes in a text block was once flagged as an error. ; _t21 ; So was an instance where a valid _dataname was the first word on the line within a text block. ; data_test2 # Note that data_ tags can be within a line! # Here are a few valid datanames with non-alphanumeric characters _funny_dataname__1 OK _funny_dataname_#2 OK _funny_!"#$%^&*()_+-={}[]:@~;'#<>?,./_dataname_3 OK data_test3 # A harsh test of white-space parsing # In this loop there is a control-K (ASCII decimal 11, vertical tab) # between A and B, a control-L (ASCII decimal 12, page throw) # between E and F, and a control-M (ASCII decimal 13, carriage # return between I and J) loop_ _d5 _d6 _d7 _d8 A B C D E F G H # Comment I J K L ciftest6010066400001450000012000000007070710623474000123270ustar00bmstaff00000400000056# Purpose: error CIF: lacks initial data statement; other data_ faults _d1 char _d2 'model file' _d3 "with various types of field" _d4 # Comment ; all conforming to valid STAR syntax rules ; loop_ _d5 _d6 _d7 _d8 A B C D E F G H # Comment within the body of a loop I J K L data_ # No identifier to data_ _d9 char data_test loop_ _t1 0 1 2 3 4 5 6 7 8 9 data_test # Duplicate data_ identifier _t2 char ciftest7010066400001450000012000000014060710622376100123260ustar00bmstaff00000400000056# Purpose: incorrectly terminated character strings - a common problem data_test _t1 char _e2 'no longer a model file # no closing quote _e3 no longer a model file # no quotes at all _e4 "with various types of field' # mismatched quotes _t5 "but it's OK to have included quotes of the other type" _t6 'and it's even OK to have included quotes of the same type" _e7 'so long as they don' t abut white space!' _t8 # Comment ; all conforming to valid STAR syntax rules ; _t9 "Watch out for content following the text terminator" # OK _e10 ; but here is an incorrectly indented text field ; _e11 ; and here is the all-too-common case of a missing text terminator _e12 ; a parser should now complain # mismatched quotes _t5 "but it's OK to have included quotes of the other type" _t6 'and it's even OK to have included quotes of the same type" _e7 'so long as they don' t abut white space!' _t8 # Comment ; all conforming to valid STciftest8010066400001450000012000000007420710623477100123340ustar00bmstaff00000400000056# Purpose: wrong line and dataname lengths - valid STAR, broken CIF data_test _rather_long_dataname_1 OK _even_longer_dataname_but_still_valid_2 'breaks original 32 char CIF spec' _on_the_other_hand_this_dataname_runs_longer_than_the_permitted_80_character_width_of_CIF "and therefore is invalid" _short_dataname_4 'in this case the dataname is valid, but now the value runs to a width greater than 80 chars' loop_ _d5 _d6 _d7 _d8 A B C D E F G H # Comment I J K L ciftest9010066400001450000012000000013640710622557500123400ustar00bmstaff00000400000056# Purpose: things wrong with loops data_model _d1 char _d2 'model file' _d3 "with various types of field" _d4 # Comment ; all conforming to valid STAR syntax rules ; loop_ # This one is OK _d5 _d6 _d7 _d8 A B C D E F G H # Comment I J K L loop_ _a1 _a2 _a3 0 1 2 3 4 5 6 7 8 9 # Too many values # No loop header _b5 _b6 _b7 _b8 A B C D E F G H I J K L # Too many loop keywords loop_ loop_ _c5 _c6 _c7 _c8 A B C D E F G H I J K L # Perhaps a formatting mistake - the effect is of a single degenerate # loop, followed by a single data item (_d10 5) and hanging values loop_ _d9 0 1 2 3 4 _d10 5 6 7 8 9 loop_ A B C D # Missing datanames in loop header loop_ _d11 _d12 _d13 _d14 # No values ciftest10010066400001450000012000000012170710623216500123760ustar00bmstaff00000400000056# Purpose: non-printing characters # This file contains control-K, control-L and control-M "white-space" # characters in the loop, which should parse without error. But there # are other illegal non-printing characters. data_model _d1 char _d2 'model file' _d3 "with various types of field" _d4 # Control-G in the next text field ; all conforming to valid STAR syntax  rules ; loop_ _d5 _d6 _d7 _d8 A B C D E F G H # Comment I J K L # File ends with a control-Z (sometimes appended by DOS programs) - this # should be flagged both as an illegal character and as a surplus member # of the loop above!  ciftest11010066400001450000012000000024340710623322200123740ustar00bmstaff00000400000056# Purpose: line endings - should parse OK # The physical structure of this file needs to be considered carefully. # It was generated as a text file on a Unix machine, and then a # control-M (ASCII decimal 13, carriage return) was appended to the end # of each line of text. Because the Unix newline character is control-J # (ASCII decimal 10, newline), each line is terminated by a # control-M/control-J pairing, and - by chance - this digraph # corresponds to a DOS new-line indicator. A file constructed entirely # in this way and mounted e.g. on an NFS filesystem would be valid # (but not identical) on both Windows and Unix platforms. data_model2 _d1 char _d2 ' model file ' _d2a 'some aren't half tricky' _d2b ' some aren't easy ' _d3 "with various types of field" # Comment _d4 ; all conforming to valid STAR syntax rules ; loop_ _d5 _d6 _d7 _d8 A B C D E F G H I J K L loop_ _p5 _p6 _p7 _p8 a b c d e f g h i j k l loop_ _d9 0 1 2 3 4 5 6 7 8 9 loop_ # with various data types _a1 _a2 _a3 _a4 1 2 3 4 the quick brown fox 'jumps over' the lazy style 5 6 7 ; and they all went home to tea ; 9 10 11 12 ciftest0.result.canon010066400001450000012000000000230710623446400147250ustar00bmstaff00000400000056WARNING: Null file ciftest1.result.canon010066400001450000012000000000230710623446400147260ustar00bmstaff00000400000056WARNING: Null file ciftest10.result.canon010066400001450000012000000002620710623446400150130ustar00bmstaff00000400000056WARNING: Non-printable ASCII character \07 at line 13 WARNING: Non-printable ASCII character \032 at line 32 ERROR: Number of loop elements not multiple of packetsize at line 32 ciftest11.result.canon010066400001450000012000000000000710623446400150020ustar00bmstaff00000400000056ciftest2.result.canon010066400001450000012000000000470710623446400147350ustar00bmstaff00000400000056WARNING: Null datablock at end of file ciftest3.result.canon010066400001450000012000000000000710623446400147230ustar00bmstaff00000400000056ciftest4.result.canon010066400001450000012000000000000710623446400147240ustar00bmstaff00000400000056ciftest5.result.canon010066400001450000012000000000000710623446400147250ustar00bmstaff00000400000056ciftest6.result.canon010066400001450000012000000002360710623446400147410ustar00bmstaff00000400000056ERROR: No data block code before dataname at line 3 ERROR: data_ declaration at line 23 needs identifier ERROR: Duplicate datablock name data_test at line 31 ciftest7.result.canon010066400001450000012000000022010710623446400147340ustar00bmstaff00000400000056ERROR: Single-quoted character string does not terminate at line 6 ERROR: Unexpected string (longer) at line 7 ERROR: Unexpected string (a) at line 7 ERROR: Unexpected string (model) at line 7 ERROR: Unexpected string (file) at line 7 ERROR: Double-quoted character string does not terminate at line 8 ERROR: Single-quoted character string does not terminate at line 10 ERROR: Unexpected string (t) at line 11 ERROR: Unexpected string (abut) at line 11 ERROR: Unexpected string (white) at line 11 ERROR: Unexpected string (space!') at line 11 ERROR: Unexpected string (but) at line 17 ERROR: Unexpected string (here) at line 17 ERROR: Unexpected string (is) at line 17 ERROR: Unexpected string (an) at line 17 ERROR: Unexpected string (incorrectly) at line 17 ERROR: Unexpected string (indented) at line 17 ERROR: Unexpected string (text) at line 18 ERROR: Unexpected string (field) at line 18 ERROR: Unexpected string (;) at line 19 ERROR: Unexpected string (a) at line 25 ERROR: Unexpected string (parser) at line 25 ERROR: Unexpected string (should) at line 25 ERROR: Unexpected string (now) at line 25 ERROR: Unexpected string (complain) at line 25 ciftest8.result.canon010066400001450000012000000002740710625013700147400ustar00bmstaff00000400000056CIF ERROR: Line 7 exceeds 80 characters CIF ERROR: Line 7: dataname exceeds 74 characters (_on_the_other_hand_this_dataname_runs_longer_than_t...) CIF ERROR: Line 10 exceeds 80 characters ciftest9.result.canon010066400001450000012000000020140710623446400147400ustar00bmstaff00000400000056ERROR: Number of loop elements not multiple of packetsize at line 27 ERROR: Value missing at line 27 ERROR: Value missing at line 27 ERROR: Value missing at line 27 ERROR: Unexpected string (B) at line 28 ERROR: Unexpected string (C) at line 28 ERROR: Unexpected string (D) at line 28 ERROR: Unexpected string (E) at line 28 ERROR: Unexpected string (F) at line 28 ERROR: Unexpected string (G) at line 28 ERROR: Unexpected string (H) at line 28 ERROR: Unexpected string (I) at line 28 ERROR: Unexpected string (J) at line 28 ERROR: Unexpected string (K) at line 28 ERROR: Unexpected string (L) at line 28 ERROR: Redundant loop_ keyword at line 31 ERROR: Unexpected string (6) at line 37 ERROR: Unexpected string (7) at line 37 ERROR: Unexpected string (8) at line 37 ERROR: Unexpected string (9) at line 37 ERROR: loop_ keyword not followed by dataname at line 39 ERROR: Unexpected string (B) at line 39 ERROR: Unexpected string (C) at line 39 ERROR: Unexpected string (D) at line 39 ERROR: Loop takes no data values before end of file runtests010077500001450000012000000025720710623442300124720ustar00bmstaff00000400000056#!/bin/sh ############################################################################## # small wrapper script to run the STAR/CIF syntax test suite # ############################################################################## CLEAR="tput clear" # command to clear screen for F in ciftest[0-9] ciftest[0-9][0-9] do ${CLEAR} echo "==============================================================" # Diplay purpose (with trick for empty file) echo $F if grep "# Purpose" $F then true else if [ -s $F ] then true else echo "# Purpose: null file" fi fi # Test with vcif echo echo "--------------------------------------------------------------" echo "Testing against CIF syntax" echo vcif $F > $F.result if [ -s $F.result ] then cat $F.result else if [ -f $F.result ]; then echo "(Valid)"; fi fi # Compare against canonical vcif run if [ -f $F.result -a -f $F.result.canon ] then if cmp $F.result $F.result.canon > /dev/null then true # got the expected result else echo "" echo "--------------------------------------------------------------" echo "WARNING!! This is different from the canonical result!" echo "Check your version of vcif" fi fi echo "==============================================================" echo echo "Press ENTER for next test" read foo done echo "End of suite" exit ===============================================" # Diplay purpose (with trick for empty file) echo $F if grep "# Purpose" $F then pycifrw-4.4.6/tests/test1.cif000066400000000000000000000076041452033532300161040ustar00rootroot00000000000000 ################################################### # # # Converted from PDB format to CIF format by # # pdb2cif version 2.3.7 07 Mar 1999 # # by # # P.E. Bourne, H.J. Bernstein and F.C. Bernstein # # # # http://www.bernstein-plus-sons.com/software # # /pdb2cif # # *** See the remarks at the end of this *** # # *** file for information on conversion *** # # *** of this entry and on the program *** # # *** pdb2cif *** # # Please report problems to: # # pdb2cif@bernstein-plus-sons.com # ################################################### data_2D25 _entry.id 2D25 ################## # # # STRUCT # # # ################## loop_ _struct.entry_id _struct.title 2D25 ; Compound:: /DNA$ (B, 5'-$D(*CP*CP*AP*GP*GP*CPM==5==*CP*TP*GP*G)-3') Source:: SYNTHETIC /DNA$ ; #################### # # # AUDIT_AUTHOR # # # #################### loop_ _audit_author.name 'Heinemann, U.' 'Hahn, M.' loop_ _citation.id _citation.coordinate_linkage _citation.title _citation.country _citation.journal_abbrev _citation.journal_volume _citation.journal_issue _citation.page_first _citation.year _citation.journal_id_ASTM _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_title _citation.book_publisher _citation.book_id_ISBN _citation.details primary yes ; C-*C-*A-*G-*G-*C-M==5==*C-*T-*G-*G: HELICAL FINE STRUCTURE, HYDRATION, AND COMPARISON WITH C-*C-*A-*G-*G-*C-*C-*T-*G-*G ; US 'J.BIOL.CHEM. ' 267 ? 7332 1992 'JBCHA3 ' '0021-9258 ' 071 ? ? ? ? 1 no ; DNA HELIX STRUCTURE AND REFINEMENT ALGORITHM: COMPARISON OF MODELS FOR D(CCAGGCM==5==CTGG) DERIVED FROM NUCLSQ, TNT, AND X-PLOR ; ? 'TO BE PUBLISHED ' ? ? ? ? ' ' ' ' 353 ? ? ? ? 2 no ; THE CONFORMATION OF A /B-DNA$ DECAMER IS MAINLY DETERMINED BY ITS SEQUENCE AND NOT BY CRYSTAL ENVIRONMENT ; UK '/EMBO$ J. ' 10 ? 35 1991 'EMJODG ' '0261-4189 ' 897 ? ? ? ? 3 no ; CRYSTALLOGRAPHIC STUDY OF ONE TURN OF G(SLASH)*C-RICH /B-DNA$ ; UK 'J.MOL.BIOL. ' 210 ? 369 1989 'JMOBAK ' '0022-2836 ' 070 ? ? ? ? 4 no ; STRUCTURAL FEATURES OF G(SLASH)*C-*RICH /DNA$ GOING *A OR B ; ? ? 3 ? 39 1990 ? ? 810 ; STRUCTURE AND METHODS. /DNA$ AND /RNA$ ; ; ADENINE PRESS, ALBANY, NY ; '0-940030-31-4 ' ? 5 no SEQUENCE-STRUCTURE CODE ; US ; NUCLEOSIDES AND NUCLEOTIDES ; 9 ? 349 1990 'NUNUD5 ' '0732-8311 ' 653 ? ? ? ? loop_ _citation_editor.citation_id _citation_editor.name 4 'Sarma, R.H.' 4 'Sarma, M.H.' loop_ _citation_author.citation_id _citation_author.name primary 'Heinemann, U.' primary 'Hahn, M.' 1 'Hahn, M.' 1 'Heinemann, U.' 2 'Heinemann, U.' 2 'Alings, C.' 3 'Heinemann, U.' 3 'Alings, C.' 4 'Heinemann, U.' 4 'Alings, C.' 4 'Lauble, H.' 5 'Heinemann, U.' 5 'Alings, C.' 5 'Lauble, H.' _reflns.entry_id 2D25 _reflns.d_resolution_high 1.8 pycifrw-4.4.6/tests/timetests.py000066400000000000000000000023631452033532300167510ustar00rootroot00000000000000# this simply reports time taken to parse a file from __future__ import print_function import time from CifFile import ReadCif,Validate,CifDic import cProfile import pstats testfiles = ['1wic.cif','ag03.cif','C13H22O3.cif','../dictionaries/cif_core.dic', '../dictionaries/mmcif_pdbx.dic','img2cif_packed.cif'] #cached_mmdic = CifDic('../dictionaries/mmcif_pdbx.dic',standard=None) #cached_mmdic = CifDic('../dictionaries/mmcif_std_2.0.09.dic',standard=None) cached_core = CifDic('../dictionaries/cif_core.dic') #valfiles = [ ('ag03.cif',cached_mmdic), # ('C13H22O3.cif',cached_core) valfiles = [ ] for file in testfiles: start_time = time.time() jj = ReadCif(file,scantype='flex',standard=None) # no profiling, approx usage finish_time = time.time() print("File %s: wallclock time %8.1f\n" % (file,finish_time - start_time)) cProfile.run("jj = ReadCif(file,scantype='flex',standard=None) ","profout") p = pstats.Stats( "profout") p.strip_dirs().sort_stats("cumulative").print_stats() # try to validate for file,dic in valfiles: start_time = time.time() jj = Validate(file,dic=dic) finish_time = time.time() print("Validate file %s: %8.1f\n" % (file,finish_time - start_time)) pycifrw-4.4.6/tests/unicode-tests/000077500000000000000000000000001452033532300171405ustar00rootroot00000000000000pycifrw-4.4.6/tests/unicode-tests/README000066400000000000000000000005601452033532300200210ustar00rootroot00000000000000This directory contains CIF files designed to test basic Unicode conformance of a CIF application. Ciftest1-4 contain allowed Unicode characters from various ranges. Ciftest5 and onwards each contain characters that are not permitted or might confuse parsers. These might contain, for example, Unicode whitespace or different text that normalises to the same value. pycifrw-4.4.6/tests/unicode-tests/ciftest0000066400000000000000000000000131452033532300205760ustar00rootroot00000000000000#\#CIF_2.0 pycifrw-4.4.6/tests/unicode-tests/ciftest1000066400000000000000000000001441452033532300206040ustar00rootroot00000000000000#\#CIF_2.0 # Purpose: a file containing only a CIF comment line с русскими буквами pycifrw-4.4.6/tests/unicode-tests/ciftest2000066400000000000000000000001521452033532300206040ustar00rootroot00000000000000#\#CIF_2.0 # Purpose: a CIF containing only a null data block русский ひらがな data_null_block pycifrw-4.4.6/tests/unicode-tests/ciftest3000066400000000000000000000002611452033532300206060ustar00rootroot00000000000000#\#CIF_2.0 # Purpose: a minimal CIF with unicode content data_null_block _item_cyrillic "Москва" _item_japanese "にほんご" _item_plain "old fashioned ascii text" pycifrw-4.4.6/tests/unicode-tests/ciftest4000066400000000000000000000036111452033532300206110ustar00rootroot00000000000000#\#CIF_2.0 # Purpose: simple valid file with Unicode characters conforming to CIF syntax # Includes characters from all ranges in datanames, blocknames and data values # This first block is a bit simpler... # data_model _d1 char _d2 'model файл' _d3 "with 色々　な　 types of field" _d4 # Comment　日本語　 ; 月曜日　all conforming to valid STAR/CIF syntax rules ; loop_ _ちいさいな_アイテム _d6 _d7 _d8 A B C D E F G бред # Comment within the body of a loop　あれ! I J K L # The second block is valid # and uses the full Unicode range. Don't expect it to make # too much sense. data_𐌳𐌰𐍄𐌰_ＤＡＴＡ_ffiffl_дата # "data" written 4 ways and ffiffl! # data names from every range _ᑐffiＡ char _𐌳𐌰𐍄𐌰 ' ᑐffiＡ ' #should display concave left,'ffi' ligature,A _𐌽𐌰𐌼𐌴 """ 𐌱🁇 """ # A runic 'B', a 3/1 domino _t3 "with various types of field" # Comment _t4 ; all conforming to valid STAR syntax rules ; _t5 'beware of intervening line endings and blank lines' # Beware also of other non-white-space token separators (especially TAB) _t6 'there was a TAB character just after the data name' # Loops can be nicely laid out, but don't have to be! loop_ _t7 _t8 _t9 _t10 A B C D E F G H I J K L loop_ _t11 _t12 _t13 _t14 a b c d e f g h i j k l # Degenerate loop loop_ _t15 0 1 2 3 4 5 6 7 8 9 # Loops can contain various data types and with intermingled comments loop_ _t16 _t17 _t18 _t19 1 2 3 4 the quick brown fox # four different values here! 'jumps over' the lazy style 5 6 7 ; and they all went home to tea ; 9 10 11 12 pycifrw-4.4.6/tests/unicode-tests/runtests.py000066400000000000000000000031331452033532300214010ustar00rootroot00000000000000# Run files in the list, and catch any expected exceptions from __future__ import print_function from __future__ import absolute_import import sys #sys.path.insert(0,"..") from CifFile import ReadCif,CifFile def runtests(scantype,calling_method): """Scantype is flex or standard, calling method is either to construct a CifFile object or using ReadCif""" test_table = [ ["ciftest1", "OK"], ["ciftest2", "OK"], ["ciftest3", "OK"], ["ciftest4", "OK"], ] for filename, testresult in test_table: try: calling_method(filename,scantype=scantype,grammar="2.0") except: stype,svalue,sinfo = sys.exc_info() if testresult == 'OK': print("%s causes error where none expected" % filename) print("%s\n%s" % (repr(stype),svalue)) else: if stype in testresult: print("%s passes" % filename) else: print("Unexpected exception %s for %s" % (repr(stype),filename)) else: #no exception if testresult == 'OK': print("%s passes" % filename) else: print("%s: Expected %s, got nothing" % (filename,repr(testresult))) if __name__ == "__main__": print("Testing interpreted tokenizer+ReadCif") runtests("standard",ReadCif) print("Testing compiled tokenizer+ReadCif",ReadCif) runtests("flex",ReadCif) print("Testing interpreted tokenizer+CifFile") runtests("standard",CifFile) print("Testing compiled tokenizer+CifFile") runtests("flex",CifFile) pycifrw-4.4.6/tests/yappsrt.py000066400000000000000000000171631452033532300164360ustar00rootroot00000000000000# Yapps 2.0 Runtime # # This module is needed to run generated parsers. # # Modified for PyCIFRW by JRH to allow external scanner # from __future__ import print_function from string import * import re try: import StarScan have_star_scan = True except ImportError: have_star_scan = False class SyntaxError(Exception): """When we run into an unexpected token, this is the exception to use""" def __init__(self, pos=-1, msg="Bad Token"): self.pos = pos self.msg = msg def __repr__(self): emsg = ("#" if self.pos < 0 else "SyntaxError[@ char {!r}: {}]".format(self.pos, self.msg)) return emsg class NoMoreTokens(Exception): """Another exception object, for when we run out of tokens""" pass class Scanner: def __init__(self, patterns, ignore, input,scantype="standard"): """Patterns is [(terminal,regex)...] Ignore is [terminal,...]; Input is a string""" self.tokens = [] self.restrictions = [] self.input = input self.ignore = ignore self.pos = 0 self.scantype = scantype if self.scantype == "flex" and have_star_scan: StarScan.prepare(input) self.scan = self.compiled_scan self.token = self.compiled_token self.__del__ = StarScan.cleanup elif self.scantype == "flex": print("Warning: using Python scanner") self.scantype = "standard" if self.scantype != "flex": self.scan = self.interp_scan self.token = self.interp_token # The stored patterns are a pair (compiled regex,source # regex). If the patterns variable passed in to the # constructor is None, we assume that the class already has a # proper .patterns list constructed if patterns is not None: self.patterns = [] for k,r in patterns: self.patterns.append( (k, re.compile(r)) ) def interp_token(self, i, restrict=0): """Get the i'th token, and if i is one past the end, then scan for another token; restrict is a list of tokens that are allowed, or 0 for any token.""" if i == len(self.tokens): self.scan(restrict) if i < len(self.tokens): # Make sure the restriction is more restricted if restrict and self.restrictions[i]: for r in restrict: if r not in self.restrictions[i]: raise "Unimplemented: restriction set changed" return self.tokens[i] raise NoMoreTokens() def compiled_token(self,i,restrict=0): """Get the i'th token, and if i is one past the end, then scan for another token; restrict is a list of tokens that are allowed, or 0 for any token.""" try: return StarScan.token(i) except IndexError: raise NoMoreTokens() def __repr__(self): """Print the last 10 tokens that have been scanned in""" output = '' # for t in self.tokens[-10:]: # output = '%s\n (@%s) %s = %r' % (output, t[0], t[2], t[3]) return output def compiled_scan(self,restrict): """Should scan another token and add it to the list, self.tokens, and add the restriction to self.restrictions""" token = StarScan.scan() if token[2] not in restrict: msg = "Bad Token" if restrict: msg = "Trying to find one of "+join(restrict,", ") raise SyntaxError(self.pos, msg) self.tokens.append(token) self.restrictions.append(restrict) return def interp_scan(self,restrict): """Should scan another token and add it to the list, self.tokens, and add the restriction to self.restrictions""" # Keep looking for a token, ignoring any in self.ignore while 1: # Search the patterns for the longest match, with earlier # tokens in the list having preference best_match = -1 best_pat = '(error)' for p, regexp in self.patterns: # First check to see if we're ignoring this token if restrict and p not in restrict and p not in self.ignore: continue m = regexp.match(self.input, self.pos) if m and len(m.group(0)) > best_match: # We got a match that's better than the previous one best_pat = p best_match = len(m.group(0)) # If we didn't find anything, raise an error if best_pat == '(error)' and best_match < 0: msg = "Bad Token" if restrict: msg = "Trying to find one of "+join(restrict,", ") raise SyntaxError(self.pos, msg) # If we found something that isn't to be ignored, return it if best_pat not in self.ignore: # Create a token with this data token = (self.pos, self.pos+best_match, best_pat, self.input[self.pos:self.pos+best_match]) self.pos = self.pos + best_match # Only add this token if it's not in the list # (to prevent looping) if not self.tokens or token != self.tokens[-1]: self.tokens.append(token) self.restrictions.append(restrict) return else: # This token should be ignored .. self.pos = self.pos + best_match class Parser: def __init__(self, scanner): self._scanner = scanner self._pos = 0 def _peek(self, *types): """Returns the token type for lookahead; if there are any args then the list of args is the set of token types to allow""" tok = self._scanner.token(self._pos, types) return tok[2] def _scan(self, type): """Returns the matched text, and moves to the next token""" tok = self._scanner.token(self._pos, [type]) if tok[2] != type: raise SyntaxError(tok[0], 'Trying to find '+type) self._pos = 1+self._pos return tok[3] def print_error(input, err, scanner): """This is a really dumb long function to print error messages nicely.""" p = err.pos # Figure out the line number line = count(input[:p], '\n') print(err.msg, " on line ", line + 1, ":", sep='') # Now try printing part of the line text = input[max(p-80,0):p+80] p = p - max(p-80,0) # Strip to the left i = rfind(text[:p],'\n') j = rfind(text[:p],'\r') if i < 0 or (j < i and j >= 0): i = j if i >= 0 and i < p: p = p - i - 1 text = text[i+1:] # Strip to the right i = find(text,'\n',p) j = find(text,'\r',p) if i < 0 or (j < i and j >= 0): i = j if i >= 0: text = text[:i] # Now shorten the text while len(text) > 70 and p > 60: # Cut off 10 chars text = "..." + text[10:] p = p - 7 # Now print the string, along with an indicator print('> ',text) print('> ',' '*p + '^') print('List of nearby tokens:', scanner) def wrap_error_reporter(parser, rule): try: return getattr(parser, rule)() except SyntaxError as s: input = parser._scanner.input try: print_error(input, s, parser._scanner) except ImportError: print('Syntax Error',s.msg,'on line',1+count(input[:s.pos], '\n')) except NoMoreTokens: print('Could not complete parsing; stopped around here:') print(parser._scanner)